REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1wn7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILDTDYITE DGKPVIRIFK KENGEFKIEY DRTFEPYFYA LLKDDSAIEE DATA SEQUENCE VKKITAERHG TVVTVKRVEK VQKKFLGRPV EVWKLYFTHP QDVPAIRDKI DATA SEQUENCE REHPAVIDIY EYDIPFAKRY LIDKGLVPME GDEELKMLAF DIETLYEEGE DATA SEQUENCE EFAEGPILMI SYADEEGARV ITWKNVDLPY VDVVSTEREM IKRFLRVVKE DATA SEQUENCE KDPDVLITYN GDNFDFAYLK KRCEKLGINF ALGRDGSEPK IQRMGDRFAV DATA SEQUENCE EVKGRIHFDL YPVIRRTINL PTYTLEAVYE AVFGQPKEKV YAEEITTAWE DATA SEQUENCE TGENLERVAR YSMEDAKVTY ELGKEFLPME AQLSRLIGQS LWDVSRSSTG DATA SEQUENCE NLVEWFLLRK AYERNELAPN KPDEKELARR RQSYEGGYVK EPERGLWENI DATA SEQUENCE VYLDFRSLYP SIIITHNVSP DTLNREGcKE YDVAPQVGHR FcKDFPGFIP DATA SEQUENCE SLLGDLLEER QKIKKKMKAT IDPIERKLLD YRQRAIKILA NSYYGYYGYA DATA SEQUENCE RARWYCKECA ESVTAWGREY ITMTIKEIEE KYGFKVIYSD TDGFFATIPG DATA SEQUENCE ADAETVKKKA MEFLKYINAK LPGALELEYE GFYERGFFVT KKKYAVIDEE DATA SEQUENCE GKITTRGLEI VRRDWSEIAK ETQARVLEAL LKDGDVEKAV RIVKEVTEKL DATA SEQUENCE SKYEVPPEKL VIHEQIXXXX XXXXXXXPHV AVAKRLAAXX XXXXXXTVIS DATA SEQUENCE YIVLXXXXXX XXRAIPFDEF DPTKHKYDAE YYIENQVLPA VERILRAFGY DATA SEQUENCE RKEDLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 I N 5.840 126.406 120.570 -0.007 0.000 2.452 2 I HA 0.059 4.227 4.170 -0.003 0.000 0.287 2 I C 0.613 176.749 176.117 0.033 0.000 1.079 2 I CA -0.057 61.240 61.300 -0.004 0.000 1.387 2 I CB 0.886 38.873 38.000 -0.021 0.000 1.404 2 I HN 0.825 nan 8.210 nan 0.000 0.522 3 L N 4.500 125.769 121.223 0.075 0.000 2.130 3 L HA 0.171 4.510 4.340 -0.003 0.000 0.200 3 L C 0.617 177.571 176.870 0.139 0.000 1.075 3 L CA 1.049 55.964 54.840 0.124 0.000 0.768 3 L CB -0.014 42.155 42.059 0.185 0.000 0.933 3 L HN 0.670 nan 8.230 nan 0.000 0.451 4 D N -1.921 118.589 120.400 0.185 0.000 2.779 4 D HA 0.294 4.932 4.640 -0.003 0.000 0.331 4 D C -1.308 175.038 176.300 0.076 0.000 1.331 4 D CA -0.006 54.090 54.000 0.161 0.000 0.866 4 D CB 1.844 42.784 40.800 0.234 0.000 1.409 4 D HN 0.035 nan 8.370 nan 0.000 0.486 5 T N -1.305 113.246 114.554 -0.005 0.000 2.916 5 T HA 0.732 5.081 4.350 -0.003 0.000 0.305 5 T C -1.426 173.209 174.700 -0.108 0.000 1.119 5 T CA -0.675 61.303 62.100 -0.202 0.000 1.008 5 T CB 2.459 71.213 68.868 -0.191 0.000 1.129 5 T HN 0.467 nan 8.240 nan 0.000 0.480 6 D N 0.358 120.647 120.400 -0.184 0.000 2.692 6 D HA 0.423 5.062 4.640 -0.003 0.000 0.303 6 D C -1.447 174.887 176.300 0.056 0.000 1.278 6 D CA -0.735 53.275 54.000 0.017 0.000 0.852 6 D CB 1.050 41.916 40.800 0.110 0.000 1.375 6 D HN 0.858 nan 8.370 nan 0.000 0.453 7 Y N -0.887 119.419 120.300 0.011 0.000 2.492 7 Y HA 0.702 5.250 4.550 -0.003 0.000 0.346 7 Y C -1.621 174.310 175.900 0.053 0.000 0.997 7 Y CA -1.216 56.909 58.100 0.042 0.000 1.025 7 Y CB 1.355 39.933 38.460 0.198 0.000 1.263 7 Y HN 0.282 nan 8.280 nan 0.000 0.454 8 I N 2.458 123.052 120.570 0.041 0.000 2.863 8 I HA 0.453 4.621 4.170 -0.003 0.000 0.311 8 I C -0.217 175.954 176.117 0.090 0.000 1.026 8 I CA -0.838 60.448 61.300 -0.023 0.000 1.077 8 I CB 2.132 40.173 38.000 0.069 0.000 1.262 8 I HN 0.817 nan 8.210 nan 0.000 0.461 9 T N 3.982 118.583 114.554 0.077 0.000 2.779 9 T HA 0.456 4.804 4.350 -0.003 0.000 0.280 9 T C -0.381 174.392 174.700 0.121 0.000 0.987 9 T CA -0.649 61.550 62.100 0.165 0.000 0.966 9 T CB 1.043 70.068 68.868 0.262 0.000 0.933 9 T HN 0.388 nan 8.240 nan 0.000 0.442 10 E N 2.353 122.623 120.200 0.118 0.000 2.241 10 E HA 0.242 4.590 4.350 -0.003 0.000 0.263 10 E C -0.806 175.842 176.600 0.079 0.000 0.882 10 E CA -0.805 55.644 56.400 0.080 0.000 0.769 10 E CB 1.440 31.177 29.700 0.061 0.000 1.185 10 E HN 0.611 nan 8.360 nan 0.000 0.415 11 D N 2.206 122.644 120.400 0.064 0.000 2.911 11 D HA -0.225 4.413 4.640 -0.003 0.000 0.227 11 D C 0.943 177.289 176.300 0.076 0.000 1.164 11 D CA 1.609 55.643 54.000 0.057 0.000 0.782 11 D CB -1.159 39.668 40.800 0.045 0.000 1.094 11 D HN 1.038 nan 8.370 nan 0.000 0.425 12 G N -0.668 108.195 108.800 0.106 0.000 2.253 12 G HA2 -0.359 3.600 3.960 -0.003 0.000 0.251 12 G HA3 -0.359 3.600 3.960 -0.003 0.000 0.251 12 G C 0.319 175.348 174.900 0.215 0.000 0.998 12 G CA 0.772 45.956 45.100 0.139 0.000 0.621 12 G HN 0.470 nan 8.290 nan 0.000 0.524 13 K N 1.888 122.383 120.400 0.159 0.000 2.110 13 K HA 0.509 4.827 4.320 -0.003 0.000 0.263 13 K C -2.500 174.163 176.600 0.105 0.000 0.975 13 K CA -1.809 54.554 56.287 0.126 0.000 0.895 13 K CB 2.226 34.779 32.500 0.087 0.000 1.060 13 K HN 0.103 nan 8.250 nan 0.000 0.448 14 P HA 0.131 nan 4.420 nan 0.000 0.279 14 P C -0.790 176.590 177.300 0.133 0.000 1.239 14 P CA -0.391 62.699 63.100 -0.018 0.000 0.789 14 P CB 1.094 32.485 31.700 -0.516 0.000 0.933 15 V N 5.368 125.411 119.914 0.215 0.000 2.444 15 V HA 0.228 4.347 4.120 -0.003 0.000 0.294 15 V C 0.538 176.744 176.094 0.187 0.000 1.022 15 V CA -0.760 61.653 62.300 0.188 0.000 0.850 15 V CB 1.656 33.581 31.823 0.170 0.000 0.992 15 V HN 0.470 nan 8.190 nan 0.000 0.426 16 I N 5.839 126.444 120.570 0.058 0.000 2.581 16 I HA 0.407 4.576 4.170 -0.003 0.000 0.288 16 I C 0.427 176.369 176.117 -0.293 0.000 1.047 16 I CA 0.388 61.577 61.300 -0.186 0.000 1.374 16 I CB 0.590 38.178 38.000 -0.687 0.000 1.423 16 I HN 0.528 nan 8.210 nan 0.000 0.549 17 R N 7.466 127.704 120.500 -0.437 0.000 2.513 17 R HA 0.524 4.862 4.340 -0.003 0.000 0.301 17 R C -1.398 174.378 176.300 -0.872 0.000 0.968 17 R CA -0.837 54.845 56.100 -0.698 0.000 0.872 17 R CB 1.541 31.391 30.300 -0.750 0.000 1.177 17 R HN 0.398 nan 8.270 nan 0.000 0.444 18 I N 3.915 124.033 120.570 -0.754 0.000 2.330 18 I HA 0.283 4.451 4.170 -0.003 0.000 0.286 18 I C -0.410 175.385 176.117 -0.536 0.000 1.025 18 I CA -0.764 60.205 61.300 -0.552 0.000 1.197 18 I CB -0.010 37.811 38.000 -0.299 0.000 1.358 18 I HN 0.380 nan 8.210 nan 0.000 0.467 19 F N 6.810 126.644 119.950 -0.195 0.000 2.438 19 F HA 0.480 5.005 4.527 -0.003 0.000 0.356 19 F C 0.965 176.636 175.800 -0.215 0.000 1.099 19 F CA -0.346 57.520 58.000 -0.223 0.000 1.185 19 F CB 0.684 39.683 39.000 -0.003 0.000 1.115 19 F HN 0.460 nan 8.300 nan 0.000 0.526 20 K N 1.483 121.768 120.400 -0.192 0.000 2.367 20 K HA 0.680 4.999 4.320 -0.003 0.000 0.272 20 K C -1.658 174.852 176.600 -0.149 0.000 1.046 20 K CA -1.351 54.864 56.287 -0.120 0.000 0.895 20 K CB 2.679 35.111 32.500 -0.114 0.000 1.512 20 K HN 0.443 nan 8.250 nan 0.000 0.433 21 K N 0.905 121.274 120.400 -0.051 0.000 2.687 21 K HA 0.166 4.484 4.320 -0.003 0.000 0.249 21 K C -0.983 175.612 176.600 -0.008 0.000 0.994 21 K CA -0.089 56.194 56.287 -0.007 0.000 0.913 21 K CB 2.000 34.538 32.500 0.063 0.000 1.202 21 K HN 0.723 nan 8.250 nan 0.000 0.460 22 E N 1.419 121.609 120.200 -0.017 0.000 3.145 22 E HA 0.170 4.518 4.350 -0.003 0.000 0.412 22 E C 0.041 176.644 176.600 0.005 0.000 0.371 22 E CA 0.007 56.400 56.400 -0.010 0.000 2.392 22 E CB 0.267 29.956 29.700 -0.019 0.000 2.126 22 E HN 0.399 nan 8.360 nan 0.000 0.483 23 N N 0.022 118.726 118.700 0.007 0.000 3.091 23 N HA 0.144 4.882 4.740 -0.003 0.000 0.301 23 N C -0.204 175.318 175.510 0.020 0.000 1.325 23 N CA 0.736 53.794 53.050 0.013 0.000 1.143 23 N CB 0.880 39.373 38.487 0.011 0.000 1.450 23 N HN 0.501 nan 8.380 nan 0.000 0.542 24 G N 0.024 108.841 108.800 0.027 0.000 3.753 24 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.196 24 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.196 24 G C -0.052 174.879 174.900 0.051 0.000 1.538 24 G CA -0.470 44.651 45.100 0.036 0.000 1.040 24 G HN 0.402 nan 8.290 nan 0.000 0.427 25 E N -0.549 119.684 120.200 0.056 0.000 2.336 25 E HA 0.651 5.000 4.350 -0.003 0.000 0.267 25 E C -0.613 176.056 176.600 0.115 0.000 0.906 25 E CA -1.155 55.301 56.400 0.094 0.000 0.781 25 E CB 1.937 31.692 29.700 0.092 0.000 1.261 25 E HN 0.210 nan 8.360 nan 0.000 0.436 26 F N 2.581 122.544 119.950 0.020 0.000 2.669 26 F HA 0.022 4.548 4.527 -0.003 0.000 0.344 26 F C -0.052 175.771 175.800 0.039 0.000 1.161 26 F CA 1.229 59.245 58.000 0.028 0.000 1.377 26 F CB 0.421 39.431 39.000 0.016 0.000 1.047 26 F HN 0.317 nan 8.300 nan 0.000 0.627 27 K N 5.488 125.308 120.400 -0.967 0.000 2.594 27 K HA 0.292 4.610 4.320 -0.003 0.000 0.274 27 K C -1.923 174.313 176.600 -0.605 0.000 1.025 27 K CA -0.517 55.465 56.287 -0.509 0.000 1.010 27 K CB 0.620 32.988 32.500 -0.220 0.000 1.377 27 K HN 0.602 nan 8.250 nan 0.000 0.429 28 I N 2.777 123.133 120.570 -0.358 0.000 2.359 28 I HA 0.307 4.476 4.170 -0.003 0.000 0.294 28 I C -0.033 175.843 176.117 -0.401 0.000 0.987 28 I CA -0.640 60.429 61.300 -0.385 0.000 1.225 28 I CB 1.733 39.536 38.000 -0.329 0.000 1.366 28 I HN 0.479 nan 8.210 nan 0.000 0.466 29 E N 4.837 124.763 120.200 -0.457 0.000 2.166 29 E HA 0.428 4.776 4.350 -0.003 0.000 0.275 29 E C -1.604 174.730 176.600 -0.444 0.000 0.941 29 E CA -0.621 55.610 56.400 -0.282 0.000 0.784 29 E CB 1.444 31.044 29.700 -0.166 0.000 1.115 29 E HN 0.331 nan 8.360 nan 0.000 0.399 30 Y N 1.325 121.575 120.300 -0.084 0.000 2.420 30 Y HA 0.402 4.950 4.550 -0.003 0.000 0.334 30 Y C -0.156 175.712 175.900 -0.054 0.000 1.094 30 Y CA -0.949 57.101 58.100 -0.083 0.000 1.126 30 Y CB 1.498 39.934 38.460 -0.041 0.000 1.217 30 Y HN 0.373 nan 8.280 nan 0.000 0.462 31 D N 1.490 121.932 120.400 0.069 0.000 2.763 31 D HA 0.238 4.876 4.640 -0.003 0.000 0.235 31 D C -0.544 175.815 176.300 0.099 0.000 1.334 31 D CA -0.890 53.156 54.000 0.077 0.000 0.950 31 D CB 0.959 41.797 40.800 0.064 0.000 1.433 31 D HN 0.716 nan 8.370 nan 0.000 0.580 32 R N 2.004 122.581 120.500 0.128 0.000 2.609 32 R HA 0.262 4.601 4.340 -0.003 0.000 0.326 32 R C 0.086 176.480 176.300 0.156 0.000 1.090 32 R CA -0.437 55.747 56.100 0.140 0.000 1.072 32 R CB 0.034 30.399 30.300 0.109 0.000 1.330 32 R HN 0.168 nan 8.270 nan 0.000 0.572 33 T N 0.689 115.359 114.554 0.193 0.000 2.976 33 T HA 0.047 4.396 4.350 -0.003 0.000 0.257 33 T C 0.022 174.875 174.700 0.256 0.000 1.051 33 T CA 0.282 62.498 62.100 0.193 0.000 1.141 33 T CB -0.115 68.869 68.868 0.192 0.000 0.881 33 T HN 0.181 nan 8.240 nan 0.000 0.461 34 F N 3.145 123.226 119.950 0.218 0.000 2.608 34 F HA 0.124 4.649 4.527 -0.003 0.000 0.380 34 F C 0.523 176.528 175.800 0.341 0.000 1.083 34 F CA -0.338 57.834 58.000 0.287 0.000 1.266 34 F CB 0.251 39.462 39.000 0.352 0.000 1.076 34 F HN 0.080 nan 8.300 nan 0.000 0.574 35 E N 6.917 126.939 120.200 -0.296 0.000 2.183 35 E HA 0.325 4.673 4.350 -0.003 0.000 0.271 35 E C -2.426 174.253 176.600 0.133 0.000 0.919 35 E CA -2.108 54.294 56.400 0.004 0.000 0.781 35 E CB 1.414 31.125 29.700 0.018 0.000 1.140 35 E HN 0.335 nan 8.360 nan 0.000 0.402 36 P HA 0.114 nan 4.420 nan 0.000 0.274 36 P C -1.306 176.232 177.300 0.397 0.000 1.237 36 P CA 0.043 63.332 63.100 0.316 0.000 0.793 36 P CB 0.282 32.054 31.700 0.119 0.000 0.977 37 Y N -0.555 119.879 120.300 0.223 0.000 2.932 37 Y HA 0.661 5.210 4.550 -0.003 0.000 0.384 37 Y C -2.009 173.964 175.900 0.122 0.000 1.193 37 Y CA -1.670 56.482 58.100 0.087 0.000 1.161 37 Y CB 0.209 38.444 38.460 -0.374 0.000 1.500 37 Y HN 0.477 nan 8.280 nan 0.000 0.463 38 F N -1.033 118.978 119.950 0.102 0.000 2.817 38 F HA 0.806 5.331 4.527 -0.003 0.000 0.317 38 F C -2.328 173.414 175.800 -0.097 0.000 1.168 38 F CA -2.028 55.941 58.000 -0.051 0.000 0.911 38 F CB 0.675 39.726 39.000 0.086 0.000 1.337 38 F HN 0.560 nan 8.300 nan 0.000 0.464 39 Y N 0.893 121.647 120.300 0.757 0.000 2.488 39 Y HA 0.852 5.401 4.550 -0.003 0.000 0.325 39 Y C 0.076 176.310 175.900 0.557 0.000 1.204 39 Y CA -0.765 57.633 58.100 0.497 0.000 1.229 39 Y CB 1.940 40.673 38.460 0.456 0.000 1.274 39 Y HN 0.937 nan 8.280 nan 0.000 0.493 40 A N 1.618 124.775 122.820 0.562 0.000 2.488 40 A HA 0.605 4.924 4.320 -0.003 0.000 0.298 40 A C -2.261 175.558 177.584 0.391 0.000 1.044 40 A CA -0.592 51.692 52.037 0.411 0.000 0.693 40 A CB 1.284 20.446 19.000 0.271 0.000 1.272 40 A HN 0.592 nan 8.150 nan 0.000 0.402 41 L N 3.386 124.799 121.223 0.316 0.000 2.264 41 L HA 0.598 4.936 4.340 -0.003 0.000 0.287 41 L C -0.950 176.043 176.870 0.205 0.000 1.039 41 L CA -0.205 54.802 54.840 0.278 0.000 0.829 41 L CB 0.209 42.440 42.059 0.288 0.000 1.211 41 L HN 0.616 nan 8.230 nan 0.000 0.427 42 L N 5.036 126.404 121.223 0.241 0.000 2.343 42 L HA 0.417 4.756 4.340 -0.003 0.000 0.275 42 L C 1.303 178.269 176.870 0.159 0.000 1.056 42 L CA -0.650 54.309 54.840 0.198 0.000 0.804 42 L CB 1.253 43.451 42.059 0.231 0.000 1.203 42 L HN 0.612 nan 8.230 nan 0.000 0.440 43 K N 0.237 120.710 120.400 0.122 0.000 2.097 43 K HA -0.061 4.258 4.320 -0.003 0.000 0.206 43 K C 0.087 176.747 176.600 0.099 0.000 1.049 43 K CA 1.164 57.508 56.287 0.095 0.000 0.933 43 K CB 0.134 32.678 32.500 0.073 0.000 0.717 43 K HN 0.522 nan 8.250 nan 0.000 0.442 44 D N -0.405 120.063 120.400 0.112 0.000 2.891 44 D HA 0.041 4.679 4.640 -0.003 0.000 0.224 44 D C -1.045 175.347 176.300 0.153 0.000 1.321 44 D CA -0.253 53.816 54.000 0.115 0.000 0.929 44 D CB 1.542 42.388 40.800 0.077 0.000 1.551 44 D HN -0.126 nan 8.370 nan 0.000 0.574 45 D N 0.828 121.372 120.400 0.241 0.000 2.421 45 D HA -0.147 4.492 4.640 -0.003 0.000 0.223 45 D C 1.852 178.262 176.300 0.182 0.000 0.979 45 D CA 1.058 55.300 54.000 0.404 0.000 0.959 45 D CB 0.292 41.359 40.800 0.446 0.000 0.874 45 D HN 0.321 nan 8.370 nan 0.000 0.513 46 S N -0.226 115.523 115.700 0.082 0.000 2.371 46 S HA 0.039 4.508 4.470 -0.003 0.000 0.219 46 S C 2.092 176.659 174.600 -0.055 0.000 1.040 46 S CA 0.367 58.577 58.200 0.017 0.000 0.958 46 S CB -0.389 62.829 63.200 0.029 0.000 0.860 46 S HN 0.194 nan 8.310 nan 0.000 0.487 47 A N 1.245 124.042 122.820 -0.039 0.000 2.272 47 A HA 0.112 4.431 4.320 -0.003 0.000 0.213 47 A C 1.887 179.347 177.584 -0.207 0.000 1.183 47 A CA 0.871 52.871 52.037 -0.062 0.000 0.719 47 A CB -0.985 18.034 19.000 0.032 0.000 0.771 47 A HN 0.549 nan 8.150 nan 0.000 0.484 48 I N -0.456 119.904 120.570 -0.350 0.000 2.423 48 I HA -0.177 3.991 4.170 -0.003 0.000 0.254 48 I C 1.840 177.690 176.117 -0.445 0.000 1.151 48 I CA 1.870 62.788 61.300 -0.637 0.000 1.421 48 I CB -0.130 37.117 38.000 -1.255 0.000 1.079 48 I HN 0.337 nan 8.210 nan 0.000 0.431 49 E N 0.180 120.206 120.200 -0.290 0.000 2.158 49 E HA -0.153 4.195 4.350 -0.003 0.000 0.191 49 E C 2.069 178.571 176.600 -0.163 0.000 0.982 49 E CA 0.668 56.949 56.400 -0.200 0.000 0.823 49 E CB -0.162 29.461 29.700 -0.129 0.000 0.766 49 E HN 0.385 nan 8.360 nan 0.000 0.468 50 E N -0.358 119.751 120.200 -0.151 0.000 2.158 50 E HA -0.050 4.298 4.350 -0.003 0.000 0.191 50 E C 1.862 178.330 176.600 -0.219 0.000 0.982 50 E CA 0.480 56.817 56.400 -0.105 0.000 0.823 50 E CB 0.208 29.912 29.700 0.006 0.000 0.766 50 E HN 0.144 nan 8.360 nan 0.000 0.468 51 V N 1.848 121.548 119.914 -0.357 0.000 2.346 51 V HA -0.196 3.922 4.120 -0.003 0.000 0.244 51 V C 2.241 178.171 176.094 -0.274 0.000 1.037 51 V CA 1.878 63.919 62.300 -0.432 0.000 1.029 51 V CB -0.507 31.038 31.823 -0.463 0.000 0.663 51 V HN 0.301 nan 8.190 nan 0.000 0.454 52 K N 0.354 120.594 120.400 -0.266 0.000 2.664 52 K HA -0.106 4.212 4.320 -0.003 0.000 0.193 52 K C 1.276 177.785 176.600 -0.152 0.000 1.028 52 K CA 0.941 57.097 56.287 -0.218 0.000 1.005 52 K CB -0.001 32.363 32.500 -0.227 0.000 0.815 52 K HN 0.270 nan 8.250 nan 0.000 0.496 53 K N 0.461 120.783 120.400 -0.129 0.000 2.425 53 K HA 0.189 4.507 4.320 -0.003 0.000 0.201 53 K C 0.713 177.284 176.600 -0.049 0.000 1.128 53 K CA -0.281 55.958 56.287 -0.079 0.000 1.000 53 K CB 0.314 32.774 32.500 -0.067 0.000 0.961 53 K HN 0.280 nan 8.250 nan 0.000 0.555 54 I N 3.169 123.705 120.570 -0.056 0.000 2.752 54 I HA -0.052 4.117 4.170 -0.003 0.000 0.287 54 I C -0.070 176.060 176.117 0.022 0.000 1.188 54 I CA 0.639 61.933 61.300 -0.010 0.000 1.427 54 I CB 0.654 38.649 38.000 -0.008 0.000 1.365 54 I HN 0.199 nan 8.210 nan 0.000 0.585 55 T N 4.001 118.578 114.554 0.038 0.000 2.865 55 T HA 0.869 5.218 4.350 -0.003 0.000 0.294 55 T C -0.713 174.018 174.700 0.052 0.000 1.119 55 T CA -0.533 61.600 62.100 0.054 0.000 1.007 55 T CB 1.721 70.610 68.868 0.036 0.000 1.225 55 T HN 0.858 nan 8.240 nan 0.000 0.515 56 A N 0.288 123.141 122.820 0.055 0.000 2.524 56 A HA 0.877 5.196 4.320 -0.003 0.000 0.286 56 A C -1.113 176.482 177.584 0.019 0.000 1.203 56 A CA -0.889 51.166 52.037 0.031 0.000 0.736 56 A CB 1.628 20.643 19.000 0.025 0.000 1.322 56 A HN 1.041 nan 8.150 nan 0.000 0.424 57 E N 0.463 120.665 120.200 0.003 0.000 2.244 57 E HA 0.500 4.849 4.350 -0.003 0.000 0.260 57 E C -0.890 175.697 176.600 -0.022 0.000 0.884 57 E CA -0.514 55.885 56.400 -0.001 0.000 0.777 57 E CB 1.163 30.867 29.700 0.006 0.000 1.197 57 E HN 0.624 nan 8.360 nan 0.000 0.416 58 R N 3.713 124.188 120.500 -0.040 0.000 2.686 58 R HA 0.284 4.622 4.340 -0.003 0.000 0.286 58 R C -0.560 175.725 176.300 -0.024 0.000 0.969 58 R CA -0.362 55.674 56.100 -0.106 0.000 0.898 58 R CB 0.742 30.914 30.300 -0.213 0.000 1.183 58 R HN 0.915 nan 8.270 nan 0.000 0.456 59 H N 2.321 121.373 119.070 -0.030 0.000 2.655 59 H HA -0.218 4.337 4.556 -0.002 0.000 0.313 59 H C 0.942 176.258 175.328 -0.021 0.000 1.141 59 H CA 0.489 56.520 56.048 -0.029 0.000 1.138 59 H CB -0.926 28.809 29.762 -0.045 0.000 1.446 59 H HN 1.136 nan 8.280 nan 0.000 0.415 60 G N -0.829 108.027 108.800 0.092 0.000 2.200 60 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.268 60 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.268 60 G C 0.609 175.534 174.900 0.041 0.000 0.986 60 G CA 1.246 46.376 45.100 0.050 0.000 0.677 60 G HN 0.576 nan 8.290 nan 0.000 0.532 61 T N -1.619 112.964 114.554 0.048 0.000 2.990 61 T HA 0.649 4.997 4.350 -0.003 0.000 0.296 61 T C -0.034 174.681 174.700 0.024 0.000 1.189 61 T CA 0.232 62.352 62.100 0.034 0.000 0.938 61 T CB 1.786 70.677 68.868 0.038 0.000 1.994 61 T HN 0.819 nan 8.240 nan 0.000 0.584 62 V N 1.385 121.313 119.914 0.023 0.000 2.612 62 V HA 0.494 4.612 4.120 -0.003 0.000 0.301 62 V C -1.316 174.800 176.094 0.037 0.000 1.059 62 V CA -0.670 61.645 62.300 0.025 0.000 0.886 62 V CB 1.649 33.486 31.823 0.024 0.000 1.007 62 V HN 0.581 nan 8.190 nan 0.000 0.426 63 V N 6.619 126.559 119.914 0.044 0.000 2.406 63 V HA 0.580 4.698 4.120 -0.003 0.000 0.272 63 V C 0.623 176.791 176.094 0.123 0.000 1.043 63 V CA 0.174 62.526 62.300 0.086 0.000 0.915 63 V CB 1.336 33.200 31.823 0.068 0.000 0.988 63 V HN 1.030 nan 8.190 nan 0.000 0.466 64 T N 1.751 116.389 114.554 0.139 0.000 2.940 64 T HA 0.694 5.042 4.350 -0.003 0.000 0.288 64 T C -0.483 174.264 174.700 0.079 0.000 1.045 64 T CA -0.829 61.328 62.100 0.095 0.000 1.018 64 T CB 1.845 70.732 68.868 0.032 0.000 1.151 64 T HN 0.190 nan 8.240 nan 0.000 0.529 65 V N 2.585 122.453 119.914 -0.076 0.000 2.368 65 V HA 0.278 4.396 4.120 -0.003 0.000 0.266 65 V C 1.432 177.360 176.094 -0.277 0.000 1.045 65 V CA -0.511 61.569 62.300 -0.365 0.000 0.899 65 V CB 0.433 32.047 31.823 -0.349 0.000 1.006 65 V HN 0.985 nan 8.190 nan 0.000 0.470 66 K N 5.940 126.159 120.400 -0.301 0.000 1.993 66 K HA 0.023 4.342 4.320 -0.003 0.000 0.220 66 K C 0.893 177.412 176.600 -0.134 0.000 1.014 66 K CA 0.797 56.996 56.287 -0.147 0.000 1.028 66 K CB 0.136 32.587 32.500 -0.081 0.000 0.862 66 K HN 0.762 nan 8.250 nan 0.000 0.446 67 R N -0.379 120.069 120.500 -0.086 0.000 2.700 67 R HA 0.590 4.928 4.340 -0.003 0.000 0.253 67 R C -1.017 175.316 176.300 0.055 0.000 1.091 67 R CA -1.004 55.078 56.100 -0.030 0.000 1.104 67 R CB 1.373 31.631 30.300 -0.070 0.000 1.202 67 R HN 0.135 nan 8.270 nan 0.000 0.532 68 V N 0.357 120.334 119.914 0.105 0.000 2.924 68 V HA 0.278 4.396 4.120 -0.003 0.000 0.300 68 V C -1.336 174.934 176.094 0.293 0.000 1.227 68 V CA -0.829 61.567 62.300 0.160 0.000 0.954 68 V CB 2.073 33.904 31.823 0.014 0.000 1.055 68 V HN 1.025 nan 8.190 nan 0.000 0.429 69 E N 2.827 123.245 120.200 0.363 0.000 2.321 69 E HA 0.540 4.888 4.350 -0.003 0.000 0.278 69 E C -1.261 175.389 176.600 0.084 0.000 0.902 69 E CA -1.031 55.539 56.400 0.284 0.000 0.758 69 E CB 2.656 32.465 29.700 0.182 0.000 1.213 69 E HN 0.482 nan 8.360 nan 0.000 0.426 70 K N 2.241 122.407 120.400 -0.389 0.000 2.270 70 K HA 0.373 4.691 4.320 -0.003 0.000 0.276 70 K C -0.384 175.952 176.600 -0.440 0.000 1.023 70 K CA -0.409 55.300 56.287 -0.964 0.000 0.955 70 K CB 1.104 32.625 32.500 -1.632 0.000 0.975 70 K HN 0.520 nan 8.250 nan 0.000 0.471 71 V N -0.052 119.639 119.914 -0.372 0.000 3.159 71 V HA 0.450 4.569 4.120 -0.003 0.000 0.308 71 V C -1.509 174.450 176.094 -0.226 0.000 1.190 71 V CA -1.121 61.045 62.300 -0.224 0.000 1.037 71 V CB 1.998 33.744 31.823 -0.129 0.000 1.060 71 V HN 0.747 nan 8.190 nan 0.000 0.437 72 Q N 1.426 121.120 119.800 -0.178 0.000 2.331 72 Q HA 0.662 5.000 4.340 -0.003 0.000 0.267 72 Q C -1.181 174.725 176.000 -0.157 0.000 1.006 72 Q CA -0.667 55.039 55.803 -0.162 0.000 0.818 72 Q CB 3.005 31.664 28.738 -0.132 0.000 1.276 72 Q HN 0.785 nan 8.270 nan 0.000 0.450 73 K N 1.029 121.329 120.400 -0.167 0.000 2.399 73 K HA 0.515 4.833 4.320 -0.003 0.000 0.260 73 K C -0.850 175.679 176.600 -0.118 0.000 1.049 73 K CA -1.096 55.092 56.287 -0.165 0.000 0.890 73 K CB 1.407 33.761 32.500 -0.244 0.000 1.430 73 K HN 0.144 nan 8.250 nan 0.000 0.459 74 K N 1.804 122.145 120.400 -0.098 0.000 2.419 74 K HA 0.260 4.578 4.320 -0.003 0.000 0.244 74 K C -1.169 175.427 176.600 -0.008 0.000 1.045 74 K CA -0.299 55.951 56.287 -0.063 0.000 1.004 74 K CB 0.164 32.616 32.500 -0.080 0.000 1.376 74 K HN 0.418 nan 8.250 nan 0.000 0.460 75 F N 5.156 125.010 119.950 -0.161 0.000 2.368 75 F HA 0.121 4.646 4.527 -0.003 0.000 0.362 75 F C 0.688 176.449 175.800 -0.066 0.000 1.137 75 F CA -1.347 56.561 58.000 -0.154 0.000 1.161 75 F CB -0.221 38.661 39.000 -0.197 0.000 1.265 75 F HN 0.468 nan 8.300 nan 0.000 0.530 76 L N 5.061 126.081 121.223 -0.338 0.000 3.601 76 L HA -0.140 4.198 4.340 -0.003 0.000 0.469 76 L C 0.626 177.470 176.870 -0.043 0.000 1.294 76 L CA 0.843 55.565 54.840 -0.197 0.000 0.829 76 L CB -2.212 39.651 42.059 -0.327 0.000 1.628 76 L HN 1.111 nan 8.230 nan 0.000 0.868 77 G N -0.887 107.888 108.800 -0.040 0.000 2.990 77 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.225 77 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.225 77 G C 0.649 175.465 174.900 -0.141 0.000 1.304 77 G CA 0.500 45.526 45.100 -0.122 0.000 0.816 77 G HN 0.842 nan 8.290 nan 0.000 0.528 78 R N 2.186 122.640 120.500 -0.077 0.000 2.502 78 R HA 0.300 4.638 4.340 -0.003 0.000 0.292 78 R C -2.313 173.976 176.300 -0.017 0.000 0.998 78 R CA -0.919 55.157 56.100 -0.040 0.000 1.056 78 R CB 0.189 30.499 30.300 0.016 0.000 0.939 78 R HN 0.248 nan 8.270 nan 0.000 0.411 79 P HA -0.056 nan 4.420 nan 0.000 0.264 79 P C -0.881 176.404 177.300 -0.025 0.000 1.193 79 P CA 0.125 63.200 63.100 -0.043 0.000 0.763 79 P CB 0.710 32.379 31.700 -0.052 0.000 0.810 80 V N 0.143 120.027 119.914 -0.051 0.000 2.925 80 V HA 0.655 4.773 4.120 -0.003 0.000 0.311 80 V C -0.651 175.375 176.094 -0.113 0.000 1.104 80 V CA -1.072 61.185 62.300 -0.070 0.000 0.954 80 V CB 2.338 34.099 31.823 -0.103 0.000 1.022 80 V HN 0.457 nan 8.190 nan 0.000 0.427 81 E N 2.350 122.484 120.200 -0.110 0.000 2.220 81 E HA 0.700 5.049 4.350 -0.003 0.000 0.256 81 E C -1.017 175.493 176.600 -0.149 0.000 0.881 81 E CA -0.609 55.699 56.400 -0.154 0.000 0.766 81 E CB 2.016 31.634 29.700 -0.137 0.000 1.187 81 E HN 1.130 nan 8.360 nan 0.000 0.419 82 V N 0.740 120.540 119.914 -0.189 0.000 3.141 82 V HA 0.710 4.829 4.120 -0.003 0.000 0.312 82 V C -1.141 174.859 176.094 -0.157 0.000 1.157 82 V CA -1.157 61.102 62.300 -0.068 0.000 1.041 82 V CB 1.205 33.055 31.823 0.045 0.000 1.071 82 V HN 0.625 nan 8.190 nan 0.000 0.441 83 W N 0.802 122.158 121.300 0.093 0.000 2.391 83 W HA 0.645 5.303 4.660 -0.003 0.000 0.311 83 W C 0.247 176.812 176.519 0.077 0.000 1.087 83 W CA -0.312 57.065 57.345 0.054 0.000 1.209 83 W CB 1.471 30.931 29.460 0.000 0.000 1.273 83 W HN 0.633 nan 8.180 nan 0.000 0.482 84 K N 4.531 125.052 120.400 0.202 0.000 2.262 84 K HA 0.415 4.733 4.320 -0.003 0.000 0.282 84 K C -0.873 175.561 176.600 -0.277 0.000 1.066 84 K CA -0.342 55.888 56.287 -0.095 0.000 0.901 84 K CB 0.326 32.667 32.500 -0.264 0.000 1.089 84 K HN 0.524 nan 8.250 nan 0.000 0.476 85 L N 5.767 126.746 121.223 -0.406 0.000 2.272 85 L HA 0.360 4.698 4.340 -0.003 0.000 0.289 85 L C -0.770 175.812 176.870 -0.481 0.000 1.032 85 L CA -1.043 53.519 54.840 -0.464 0.000 0.810 85 L CB 0.470 42.175 42.059 -0.591 0.000 1.205 85 L HN 0.557 nan 8.230 nan 0.000 0.422 86 Y N 2.521 122.632 120.300 -0.314 0.000 2.387 86 Y HA 0.583 5.131 4.550 -0.003 0.000 0.330 86 Y C -0.107 175.558 175.900 -0.391 0.000 1.133 86 Y CA -0.257 57.754 58.100 -0.147 0.000 1.152 86 Y CB 1.417 39.820 38.460 -0.096 0.000 1.215 86 Y HN 0.301 nan 8.280 nan 0.000 0.466 87 F N -1.125 118.926 119.950 0.168 0.000 2.679 87 F HA 0.399 4.925 4.527 -0.003 0.000 0.341 87 F C 1.056 176.901 175.800 0.075 0.000 1.095 87 F CA -0.837 57.219 58.000 0.093 0.000 1.004 87 F CB 1.326 40.372 39.000 0.076 0.000 1.388 87 F HN 0.338 nan 8.300 nan 0.000 0.505 88 T N -2.028 112.689 114.554 0.272 0.000 3.010 88 T HA -0.012 4.336 4.350 -0.003 0.000 0.252 88 T C -0.167 174.605 174.700 0.121 0.000 1.047 88 T CA 1.026 63.220 62.100 0.158 0.000 1.140 88 T CB -0.150 68.801 68.868 0.138 0.000 0.885 88 T HN 0.329 nan 8.240 nan 0.000 0.464 89 H N 0.497 119.575 119.070 0.013 0.000 2.667 89 H HA 0.277 4.832 4.556 -0.002 0.000 0.353 89 H C -2.473 172.739 175.328 -0.192 0.000 1.072 89 H CA -2.234 53.748 56.048 -0.110 0.000 1.214 89 H CB 2.555 32.296 29.762 -0.034 0.000 1.600 89 H HN -0.200 nan 8.280 nan 0.000 0.527 90 P HA -0.171 nan 4.420 nan 0.000 0.218 90 P C 0.789 178.092 177.300 0.006 0.000 1.150 90 P CA 1.522 64.411 63.100 -0.352 0.000 0.841 90 P CB 0.301 31.492 31.700 -0.847 0.000 0.784 91 Q N -1.521 118.479 119.800 0.333 0.000 2.444 91 Q HA -0.056 4.283 4.340 -0.003 0.000 0.206 91 Q C 0.926 176.903 176.000 -0.039 0.000 0.948 91 Q CA 0.364 56.233 55.803 0.110 0.000 0.946 91 Q CB -0.204 28.561 28.738 0.045 0.000 1.027 91 Q HN 0.314 nan 8.270 nan 0.000 0.513 92 D N -0.173 120.211 120.400 -0.028 0.000 2.110 92 D HA -0.101 4.538 4.640 -0.003 0.000 0.202 92 D C 1.928 178.060 176.300 -0.280 0.000 0.975 92 D CA 0.737 54.670 54.000 -0.113 0.000 0.839 92 D CB -0.080 40.711 40.800 -0.017 0.000 0.996 92 D HN -0.031 nan 8.370 nan 0.000 0.464 93 V N 1.844 121.518 119.914 -0.400 0.000 2.233 93 V HA -0.248 3.871 4.120 -0.003 0.000 0.252 93 V C -0.736 175.199 176.094 -0.265 0.000 1.063 93 V CA 2.110 64.143 62.300 -0.446 0.000 1.032 93 V CB -1.795 29.892 31.823 -0.227 0.000 0.645 93 V HN 0.191 nan 8.190 nan 0.000 0.446 94 P HA -0.035 nan 4.420 nan 0.000 0.228 94 P C 1.059 178.286 177.300 -0.122 0.000 1.151 94 P CA 1.571 64.598 63.100 -0.122 0.000 0.770 94 P CB -0.088 31.576 31.700 -0.061 0.000 0.786 95 A N -1.781 120.962 122.820 -0.129 0.000 2.220 95 A HA 0.204 4.523 4.320 -0.003 0.000 0.211 95 A C 1.776 179.314 177.584 -0.076 0.000 1.176 95 A CA 0.378 52.356 52.037 -0.099 0.000 0.834 95 A CB -0.645 18.295 19.000 -0.101 0.000 0.868 95 A HN 0.221 nan 8.150 nan 0.000 0.488 96 I N -0.876 119.639 120.570 -0.091 0.000 4.526 96 I HA 0.050 4.218 4.170 -0.003 0.000 0.330 96 I C 2.133 178.249 176.117 -0.002 0.000 1.323 96 I CA 0.333 61.624 61.300 -0.013 0.000 1.218 96 I CB 0.010 38.051 38.000 0.067 0.000 1.233 96 I HN 0.407 nan 8.210 nan 0.000 0.430 97 R N 0.655 121.076 120.500 -0.131 0.000 2.122 97 R HA -0.230 4.109 4.340 -0.003 0.000 0.236 97 R C 1.351 177.517 176.300 -0.224 0.000 1.129 97 R CA 2.293 58.213 56.100 -0.300 0.000 0.925 97 R CB -1.114 28.844 30.300 -0.570 0.000 0.850 97 R HN 0.248 nan 8.270 nan 0.000 0.431 98 D N 0.556 120.828 120.400 -0.213 0.000 2.149 98 D HA -0.128 4.510 4.640 -0.003 0.000 0.198 98 D C 1.819 178.077 176.300 -0.069 0.000 0.990 98 D CA 1.191 55.095 54.000 -0.160 0.000 0.839 98 D CB -0.135 40.584 40.800 -0.134 0.000 0.948 98 D HN 0.382 nan 8.370 nan 0.000 0.460 99 K N 0.363 120.747 120.400 -0.027 0.000 2.057 99 K HA -0.070 4.248 4.320 -0.003 0.000 0.207 99 K C 2.313 178.950 176.600 0.061 0.000 1.049 99 K CA 0.604 56.903 56.287 0.020 0.000 0.931 99 K CB 0.002 32.523 32.500 0.034 0.000 0.714 99 K HN 0.173 nan 8.250 nan 0.000 0.440 100 I N 0.265 120.889 120.570 0.091 0.000 2.286 100 I HA -0.235 3.934 4.170 -0.003 0.000 0.245 100 I C 2.591 178.774 176.117 0.110 0.000 1.104 100 I CA 0.867 62.247 61.300 0.133 0.000 1.397 100 I CB -0.269 37.890 38.000 0.265 0.000 1.072 100 I HN 0.178 nan 8.210 nan 0.000 0.417 101 R N 1.471 121.992 120.500 0.034 0.000 2.152 101 R HA -0.162 4.177 4.340 -0.003 0.000 0.232 101 R C 1.729 178.029 176.300 0.001 0.000 1.117 101 R CA 1.321 57.409 56.100 -0.021 0.000 0.981 101 R CB -0.021 30.188 30.300 -0.152 0.000 0.870 101 R HN 0.405 nan 8.270 nan 0.000 0.451 102 E N -0.666 119.540 120.200 0.012 0.000 2.427 102 E HA -0.106 4.242 4.350 -0.003 0.000 0.196 102 E C -0.084 176.537 176.600 0.035 0.000 1.028 102 E CA -0.034 56.371 56.400 0.008 0.000 0.864 102 E CB -0.003 29.694 29.700 -0.006 0.000 0.813 102 E HN 0.370 nan 8.360 nan 0.000 0.514 103 H N 0.831 119.894 119.070 -0.012 0.000 2.757 103 H HA -0.005 4.549 4.556 -0.003 0.000 0.370 103 H C -1.394 173.929 175.328 -0.009 0.000 1.172 103 H CA -1.016 55.027 56.048 -0.008 0.000 1.426 103 H CB 0.928 30.689 29.762 -0.003 0.000 1.438 103 H HN -0.177 nan 8.280 nan 0.000 0.612 104 P HA -0.046 nan 4.420 nan 0.000 0.218 104 P C 0.473 177.747 177.300 -0.043 0.000 1.152 104 P CA 1.440 64.374 63.100 -0.275 0.000 0.826 104 P CB 0.066 31.563 31.700 -0.339 0.000 0.790 105 A N -0.057 122.867 122.820 0.174 0.000 2.261 105 A HA 0.209 4.528 4.320 -0.003 0.000 0.208 105 A C 0.775 178.488 177.584 0.214 0.000 1.223 105 A CA 0.287 52.473 52.037 0.248 0.000 0.833 105 A CB -0.685 18.493 19.000 0.297 0.000 0.830 105 A HN 0.072 nan 8.150 nan 0.000 0.483 106 V N 0.540 120.579 119.914 0.209 0.000 2.409 106 V HA 0.265 4.384 4.120 -0.003 0.000 0.291 106 V C 0.909 177.049 176.094 0.077 0.000 1.020 106 V CA -0.335 62.047 62.300 0.136 0.000 0.848 106 V CB 1.384 33.291 31.823 0.140 0.000 0.990 106 V HN 0.462 nan 8.190 nan 0.000 0.430 107 I N 1.820 122.430 120.570 0.067 0.000 2.585 107 I HA 0.201 4.369 4.170 -0.003 0.000 0.254 107 I C 0.489 176.598 176.117 -0.014 0.000 1.129 107 I CA 1.049 62.372 61.300 0.038 0.000 1.455 107 I CB 0.414 38.451 38.000 0.062 0.000 1.111 107 I HN 0.593 nan 8.210 nan 0.000 0.433 108 D N -0.565 119.804 120.400 -0.051 0.000 2.742 108 D HA 0.421 5.059 4.640 -0.003 0.000 0.262 108 D C -1.423 174.678 176.300 -0.332 0.000 1.240 108 D CA -0.411 53.449 54.000 -0.233 0.000 0.752 108 D CB 2.223 42.818 40.800 -0.342 0.000 1.290 108 D HN 0.012 nan 8.370 nan 0.000 0.420 109 I N -1.652 118.639 120.570 -0.465 0.000 2.892 109 I HA 0.787 4.956 4.170 -0.003 0.000 0.306 109 I C -1.390 174.538 176.117 -0.314 0.000 1.078 109 I CA -0.689 60.507 61.300 -0.173 0.000 1.032 109 I CB 2.211 40.249 38.000 0.064 0.000 1.229 109 I HN 0.226 nan 8.210 nan 0.000 0.435 110 Y N 0.292 120.907 120.300 0.525 0.000 2.562 110 Y HA 0.421 4.969 4.550 -0.003 0.000 0.345 110 Y C -0.448 175.684 175.900 0.386 0.000 1.045 110 Y CA -1.018 57.326 58.100 0.408 0.000 1.028 110 Y CB 1.456 40.061 38.460 0.241 0.000 1.297 110 Y HN 0.726 nan 8.280 nan 0.000 0.463 111 E N 0.989 121.294 120.200 0.176 0.000 2.291 111 E HA -0.271 4.077 4.350 -0.003 0.000 0.181 111 E C -1.051 175.530 176.600 -0.031 0.000 1.480 111 E CA 0.837 57.262 56.400 0.042 0.000 0.674 111 E CB -1.203 28.720 29.700 0.370 0.000 1.108 111 E HN 0.745 nan 8.360 nan 0.000 0.357 112 Y N -1.134 119.145 120.300 -0.035 0.000 2.563 112 Y HA 0.265 4.813 4.550 -0.003 0.000 0.250 112 Y C 0.591 176.387 175.900 -0.173 0.000 1.126 112 Y CA -0.208 57.752 58.100 -0.233 0.000 1.231 112 Y CB 0.362 38.389 38.460 -0.721 0.000 1.288 112 Y HN 0.089 nan 8.280 nan 0.000 0.537 113 D N 0.886 121.083 120.400 -0.339 0.000 2.891 113 D HA 0.230 4.868 4.640 -0.003 0.000 0.332 113 D C -0.523 175.741 176.300 -0.060 0.000 1.369 113 D CA -0.013 53.923 54.000 -0.107 0.000 0.827 113 D CB -0.406 40.335 40.800 -0.099 0.000 1.141 113 D HN 0.396 nan 8.370 nan 0.000 0.464 114 I N 1.129 121.690 120.570 -0.015 0.000 2.362 114 I HA 0.248 4.416 4.170 -0.003 0.000 0.289 114 I C -2.181 174.032 176.117 0.160 0.000 0.994 114 I CA -2.288 59.064 61.300 0.087 0.000 1.158 114 I CB 1.805 39.859 38.000 0.090 0.000 1.315 114 I HN -0.308 nan 8.210 nan 0.000 0.451 115 P HA -0.129 nan 4.420 nan 0.000 0.251 115 P C 0.683 178.111 177.300 0.214 0.000 1.154 115 P CA 0.284 63.526 63.100 0.236 0.000 0.805 115 P CB 0.025 31.886 31.700 0.268 0.000 0.759 116 F N 5.021 124.990 119.950 0.031 0.000 2.063 116 F HA -0.412 4.114 4.527 -0.002 0.000 0.296 116 F C 2.103 177.903 175.800 -0.001 0.000 1.093 116 F CA 2.491 60.475 58.000 -0.028 0.000 1.229 116 F CB -0.905 37.936 39.000 -0.264 0.000 0.971 116 F HN 0.365 nan 8.300 nan 0.000 0.491 117 A N -0.288 122.543 122.820 0.018 0.000 1.873 117 A HA -0.285 4.034 4.320 -0.003 0.000 0.218 117 A C 2.169 179.667 177.584 -0.144 0.000 1.193 117 A CA 2.349 54.323 52.037 -0.105 0.000 0.629 117 A CB -0.851 18.183 19.000 0.057 0.000 0.826 117 A HN 0.426 nan 8.150 nan 0.000 0.447 118 K N -0.764 119.603 120.400 -0.055 0.000 2.063 118 K HA -0.122 4.197 4.320 -0.003 0.000 0.208 118 K C 2.185 178.742 176.600 -0.072 0.000 1.048 118 K CA 1.586 57.820 56.287 -0.089 0.000 0.928 118 K CB -0.271 32.217 32.500 -0.021 0.000 0.713 118 K HN 0.367 nan 8.250 nan 0.000 0.442 119 R N -0.116 120.362 120.500 -0.036 0.000 2.094 119 R HA -0.202 4.137 4.340 -0.003 0.000 0.239 119 R C 2.093 178.227 176.300 -0.277 0.000 1.137 119 R CA 1.733 57.803 56.100 -0.050 0.000 0.943 119 R CB -1.141 29.183 30.300 0.040 0.000 0.850 119 R HN 0.361 nan 8.270 nan 0.000 0.433 120 Y N 0.426 120.283 120.300 -0.737 0.000 2.139 120 Y HA -0.255 4.293 4.550 -0.002 0.000 0.282 120 Y C 1.875 177.374 175.900 -0.667 0.000 1.179 120 Y CA 2.126 59.498 58.100 -1.214 0.000 1.161 120 Y CB -0.311 37.424 38.460 -1.209 0.000 0.970 120 Y HN 0.106 nan 8.280 nan 0.000 0.511 121 L N -0.487 120.523 121.223 -0.354 0.000 2.046 121 L HA -0.251 4.087 4.340 -0.003 0.000 0.208 121 L C 2.309 179.002 176.870 -0.296 0.000 1.077 121 L CA 1.605 56.273 54.840 -0.286 0.000 0.747 121 L CB -0.468 41.486 42.059 -0.175 0.000 0.896 121 L HN 0.286 nan 8.230 nan 0.000 0.432 122 I N -0.661 119.754 120.570 -0.259 0.000 2.676 122 I HA -0.213 3.955 4.170 -0.003 0.000 0.259 122 I C 1.569 177.402 176.117 -0.473 0.000 1.194 122 I CA 0.815 61.982 61.300 -0.222 0.000 1.473 122 I CB -0.240 37.712 38.000 -0.080 0.000 1.096 122 I HN 0.238 nan 8.210 nan 0.000 0.443 123 D N 0.686 120.706 120.400 -0.635 0.000 2.197 123 D HA -0.057 4.582 4.640 -0.003 0.000 0.212 123 D C 1.920 178.018 176.300 -0.337 0.000 0.963 123 D CA 0.799 54.337 54.000 -0.770 0.000 0.864 123 D CB 0.021 40.591 40.800 -0.385 0.000 1.009 123 D HN -0.039 nan 8.370 nan 0.000 0.479 124 K N 0.328 120.440 120.400 -0.481 0.000 2.525 124 K HA 0.144 4.462 4.320 -0.003 0.000 0.192 124 K C 0.993 177.461 176.600 -0.219 0.000 1.029 124 K CA 0.517 56.577 56.287 -0.377 0.000 1.029 124 K CB -0.194 31.887 32.500 -0.699 0.000 0.814 124 K HN 0.214 nan 8.250 nan 0.000 0.503 125 G N 1.857 110.541 108.800 -0.194 0.000 2.305 125 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.287 125 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.287 125 G C -0.305 174.535 174.900 -0.099 0.000 1.036 125 G CA -0.025 45.020 45.100 -0.092 0.000 0.887 125 G HN 0.122 nan 8.290 nan 0.000 0.505 126 L N -0.473 120.661 121.223 -0.148 0.000 2.350 126 L HA 0.659 4.997 4.340 -0.003 0.000 0.275 126 L C 0.510 177.332 176.870 -0.080 0.000 1.099 126 L CA -0.698 54.077 54.840 -0.108 0.000 0.808 126 L CB 2.017 44.002 42.059 -0.123 0.000 1.149 126 L HN 0.022 nan 8.230 nan 0.000 0.442 127 V N 4.401 124.285 119.914 -0.051 0.000 2.443 127 V HA 0.458 4.576 4.120 -0.003 0.000 0.293 127 V C -2.054 174.026 176.094 -0.024 0.000 1.021 127 V CA -1.420 60.860 62.300 -0.033 0.000 0.848 127 V CB 1.580 33.394 31.823 -0.015 0.000 0.998 127 V HN 0.671 nan 8.190 nan 0.000 0.424 128 P HA 0.185 nan 4.420 nan 0.000 0.274 128 P C 0.134 177.435 177.300 0.003 0.000 1.260 128 P CA -0.218 62.878 63.100 -0.007 0.000 0.793 128 P CB 0.379 32.078 31.700 -0.002 0.000 1.048 129 M N -2.723 116.883 119.600 0.010 0.000 2.212 129 M HA -0.187 4.291 4.480 -0.003 0.000 0.193 129 M C -0.117 176.183 176.300 0.001 0.000 0.493 129 M CA 1.283 56.587 55.300 0.006 0.000 0.427 129 M CB -2.477 30.125 32.600 0.003 0.000 1.120 129 M HN 0.476 nan 8.290 nan 0.000 0.929 130 E N -0.758 119.442 120.200 0.001 0.000 2.299 130 E HA 0.796 5.145 4.350 -0.003 0.000 0.260 130 E C 0.924 177.525 176.600 0.001 0.000 0.944 130 E CA -0.157 56.243 56.400 0.001 0.000 0.815 130 E CB 1.810 31.509 29.700 -0.001 0.000 1.252 130 E HN 0.529 nan 8.360 nan 0.000 0.418 131 G N 1.802 110.604 108.800 0.002 0.000 2.782 131 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.228 131 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.228 131 G C -0.706 174.197 174.900 0.004 0.000 1.372 131 G CA -0.084 45.018 45.100 0.003 0.000 0.862 131 G HN 0.735 nan 8.290 nan 0.000 0.547 132 D N 0.143 120.546 120.400 0.006 0.000 2.564 132 D HA 0.490 5.128 4.640 -0.003 0.000 0.226 132 D C 0.036 176.342 176.300 0.009 0.000 1.149 132 D CA -0.412 53.593 54.000 0.008 0.000 0.994 132 D CB 1.296 42.102 40.800 0.010 0.000 1.029 132 D HN 0.508 nan 8.370 nan 0.000 0.517 133 E N 1.236 121.441 120.200 0.008 0.000 2.155 133 E HA 0.195 4.543 4.350 -0.003 0.000 0.264 133 E C -0.821 175.787 176.600 0.014 0.000 0.886 133 E CA -0.584 55.824 56.400 0.013 0.000 0.752 133 E CB 0.871 30.580 29.700 0.014 0.000 1.133 133 E HN 0.076 nan 8.360 nan 0.000 0.414 134 E N 3.887 124.099 120.200 0.020 0.000 2.180 134 E HA 0.169 4.518 4.350 -0.003 0.000 0.283 134 E C -0.548 176.072 176.600 0.033 0.000 1.061 134 E CA -0.453 55.960 56.400 0.022 0.000 0.861 134 E CB 0.430 30.146 29.700 0.028 0.000 1.056 134 E HN 0.374 nan 8.360 nan 0.000 0.407 135 L N 3.004 124.245 121.223 0.030 0.000 2.292 135 L HA 0.282 4.620 4.340 -0.003 0.000 0.284 135 L C 0.815 177.723 176.870 0.062 0.000 1.065 135 L CA -0.261 54.607 54.840 0.047 0.000 0.806 135 L CB 0.446 42.529 42.059 0.039 0.000 1.175 135 L HN 0.061 nan 8.230 nan 0.000 0.431 136 K N 3.916 124.361 120.400 0.075 0.000 2.322 136 K HA 0.483 4.801 4.320 -0.003 0.000 0.283 136 K C -0.634 176.038 176.600 0.120 0.000 1.042 136 K CA 0.057 56.399 56.287 0.091 0.000 0.958 136 K CB 0.728 33.270 32.500 0.069 0.000 0.984 136 K HN 0.546 nan 8.250 nan 0.000 0.473 137 M N 2.890 122.599 119.600 0.183 0.000 2.598 137 M HA 0.480 4.959 4.480 -0.003 0.000 0.317 137 M C -1.141 175.340 176.300 0.302 0.000 1.179 137 M CA -1.197 54.258 55.300 0.259 0.000 0.936 137 M CB 1.616 34.397 32.600 0.301 0.000 1.713 137 M HN 0.387 nan 8.290 nan 0.000 0.460 138 L N 1.565 122.977 121.223 0.315 0.000 2.493 138 L HA 0.868 5.206 4.340 -0.003 0.000 0.265 138 L C -1.583 175.525 176.870 0.396 0.000 0.954 138 L CA -0.182 54.824 54.840 0.277 0.000 0.844 138 L CB 1.967 44.142 42.059 0.194 0.000 1.302 138 L HN 0.804 nan 8.230 nan 0.000 0.405 139 A N 4.092 127.148 122.820 0.393 0.000 2.324 139 A HA 0.870 5.189 4.320 -0.003 0.000 0.330 139 A C -1.198 176.637 177.584 0.418 0.000 1.165 139 A CA -0.356 51.918 52.037 0.395 0.000 0.813 139 A CB 0.736 19.970 19.000 0.390 0.000 1.197 139 A HN 0.929 nan 8.150 nan 0.000 0.484 140 F N 0.561 120.638 119.950 0.212 0.000 2.613 140 F HA 0.856 5.382 4.527 -0.003 0.000 0.310 140 F C -1.199 174.613 175.800 0.020 0.000 1.085 140 F CA -0.893 57.181 58.000 0.122 0.000 0.945 140 F CB 1.550 40.647 39.000 0.161 0.000 1.298 140 F HN 0.600 nan 8.300 nan 0.000 0.455 141 D N 1.777 122.188 120.400 0.019 0.000 2.643 141 D HA 0.762 5.400 4.640 -0.003 0.000 0.283 141 D C -1.624 174.680 176.300 0.007 0.000 1.242 141 D CA -0.384 53.548 54.000 -0.113 0.000 0.863 141 D CB 2.664 43.392 40.800 -0.120 0.000 1.382 141 D HN 0.928 nan 8.370 nan 0.000 0.444 142 I N -1.941 118.626 120.570 -0.005 0.000 2.787 142 I HA 0.679 4.848 4.170 -0.003 0.000 0.294 142 I C -1.558 174.571 176.117 0.020 0.000 1.365 142 I CA -0.782 60.514 61.300 -0.007 0.000 1.029 142 I CB 2.270 40.263 38.000 -0.012 0.000 1.313 142 I HN 0.123 nan 8.210 nan 0.000 0.431 143 E N 3.102 123.287 120.200 -0.024 0.000 2.199 143 E HA 0.670 5.018 4.350 -0.003 0.000 0.269 143 E C -0.530 176.040 176.600 -0.050 0.000 0.899 143 E CA -0.342 56.053 56.400 -0.007 0.000 0.772 143 E CB 2.165 31.868 29.700 0.006 0.000 1.155 143 E HN 0.812 nan 8.360 nan 0.000 0.408 144 T N -0.153 114.371 114.554 -0.050 0.000 2.919 144 T HA 0.527 4.875 4.350 -0.003 0.000 0.282 144 T C -0.305 174.371 174.700 -0.041 0.000 1.020 144 T CA -0.943 61.104 62.100 -0.088 0.000 0.994 144 T CB 0.545 69.267 68.868 -0.244 0.000 1.180 144 T HN 0.351 nan 8.240 nan 0.000 0.566 145 L N 1.808 123.013 121.223 -0.030 0.000 2.255 145 L HA 0.467 4.805 4.340 -0.003 0.000 0.289 145 L C -1.105 175.860 176.870 0.157 0.000 1.046 145 L CA -0.892 53.935 54.840 -0.023 0.000 0.816 145 L CB 0.254 42.238 42.059 -0.126 0.000 1.197 145 L HN 0.698 nan 8.230 nan 0.000 0.427 146 Y N 4.278 124.606 120.300 0.046 0.000 2.392 146 Y HA 0.431 4.979 4.550 -0.002 0.000 0.323 146 Y C -0.307 175.649 175.900 0.093 0.000 1.291 146 Y CA -0.650 57.507 58.100 0.096 0.000 1.345 146 Y CB 1.199 39.710 38.460 0.085 0.000 1.320 146 Y HN 0.594 nan 8.280 nan 0.000 0.518 147 E N 1.512 121.457 120.200 -0.426 0.000 2.683 147 E HA 0.080 4.429 4.350 -0.003 0.000 0.339 147 E C -0.119 176.278 176.600 -0.339 0.000 0.921 147 E CA -0.502 55.770 56.400 -0.214 0.000 0.786 147 E CB 0.934 30.573 29.700 -0.102 0.000 1.363 147 E HN 0.638 nan 8.360 nan 0.000 0.401 148 E N 3.330 123.463 120.200 -0.112 0.000 2.169 148 E HA -0.260 4.089 4.350 -0.003 0.000 0.202 148 E C 1.498 178.069 176.600 -0.049 0.000 1.016 148 E CA 2.475 58.860 56.400 -0.026 0.000 0.817 148 E CB -0.186 29.550 29.700 0.060 0.000 0.736 148 E HN 0.758 nan 8.360 nan 0.000 0.462 149 G N 1.226 109.997 108.800 -0.049 0.000 2.453 149 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.215 149 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.215 149 G C 0.535 175.412 174.900 -0.039 0.000 1.201 149 G CA 0.553 45.637 45.100 -0.026 0.000 0.784 149 G HN 0.518 nan 8.290 nan 0.000 0.545 150 E N 1.159 121.311 120.200 -0.080 0.000 3.513 150 E HA -0.170 4.178 4.350 -0.003 0.000 0.295 150 E C 1.537 178.137 176.600 0.000 0.000 0.838 150 E CA 0.514 56.875 56.400 -0.065 0.000 0.995 150 E CB 0.452 30.064 29.700 -0.145 0.000 0.968 150 E HN 0.586 nan 8.360 nan 0.000 0.532 151 E N 5.371 125.596 120.200 0.041 0.000 2.016 151 E HA -0.064 4.285 4.350 -0.003 0.000 0.190 151 E C 0.755 177.490 176.600 0.225 0.000 0.985 151 E CA 1.094 57.551 56.400 0.095 0.000 0.802 151 E CB -0.026 29.718 29.700 0.072 0.000 0.762 151 E HN 0.570 nan 8.360 nan 0.000 0.448 152 F N -1.414 118.527 119.950 -0.015 0.000 2.648 152 F HA 0.334 4.860 4.527 -0.003 0.000 0.312 152 F C -0.836 174.889 175.800 -0.125 0.000 1.028 152 F CA 0.006 58.008 58.000 0.003 0.000 1.035 152 F CB 0.709 39.716 39.000 0.012 0.000 1.278 152 F HN 0.175 nan 8.300 nan 0.000 0.508 153 A N 3.270 125.710 122.820 -0.635 0.000 2.816 153 A HA -0.251 4.068 4.320 -0.003 0.000 0.270 153 A C 1.358 178.607 177.584 -0.558 0.000 1.413 153 A CA 1.657 52.931 52.037 -1.271 0.000 0.866 153 A CB -1.665 16.272 19.000 -1.771 0.000 1.032 153 A HN 0.839 nan 8.150 nan 0.000 0.642 154 E N -0.019 120.051 120.200 -0.217 0.000 2.028 154 E HA -0.015 4.333 4.350 -0.003 0.000 0.191 154 E C 1.636 178.208 176.600 -0.047 0.000 0.988 154 E CA 1.097 57.430 56.400 -0.113 0.000 0.799 154 E CB -0.605 29.065 29.700 -0.049 0.000 0.755 154 E HN 0.935 nan 8.360 nan 0.000 0.447 155 G N 3.149 111.974 108.800 0.041 0.000 2.664 155 G HA2 0.145 4.103 3.960 -0.003 0.000 0.242 155 G HA3 0.145 4.103 3.960 -0.003 0.000 0.242 155 G C -2.286 172.696 174.900 0.136 0.000 1.225 155 G CA -0.697 44.465 45.100 0.104 0.000 0.849 155 G HN 0.039 nan 8.290 nan 0.000 0.581 156 P HA 0.329 nan 4.420 nan 0.000 0.281 156 P C -0.338 177.072 177.300 0.184 0.000 1.264 156 P CA -0.570 62.630 63.100 0.166 0.000 0.824 156 P CB 1.587 33.451 31.700 0.274 0.000 1.092 157 I N 1.912 122.587 120.570 0.175 0.000 2.352 157 I HA 0.072 4.241 4.170 -0.003 0.000 0.290 157 I C 1.829 178.058 176.117 0.187 0.000 1.036 157 I CA -0.318 61.057 61.300 0.124 0.000 1.336 157 I CB 0.587 38.635 38.000 0.080 0.000 1.407 157 I HN 0.233 nan 8.210 nan 0.000 0.497 158 L N 6.156 127.364 121.223 -0.026 0.000 2.095 158 L HA 0.125 4.464 4.340 -0.003 0.000 0.204 158 L C 0.557 177.438 176.870 0.018 0.000 1.080 158 L CA 1.111 55.828 54.840 -0.205 0.000 0.759 158 L CB -0.158 41.545 42.059 -0.593 0.000 0.914 158 L HN 0.577 nan 8.230 nan 0.000 0.439 159 M N -1.154 118.456 119.600 0.016 0.000 2.622 159 M HA 0.448 4.926 4.480 -0.003 0.000 0.276 159 M C -1.391 174.911 176.300 0.004 0.000 1.265 159 M CA -0.330 54.997 55.300 0.046 0.000 0.850 159 M CB 3.499 36.107 32.600 0.013 0.000 1.720 159 M HN -0.211 nan 8.290 nan 0.000 0.465 160 I N 1.891 122.463 120.570 0.003 0.000 2.517 160 I HA 0.254 4.422 4.170 -0.003 0.000 0.280 160 I C -0.486 175.636 176.117 0.008 0.000 1.061 160 I CA -0.349 60.901 61.300 -0.084 0.000 1.091 160 I CB 1.809 39.661 38.000 -0.247 0.000 1.205 160 I HN 0.781 nan 8.210 nan 0.000 0.459 161 S N 5.782 121.485 115.700 0.004 0.000 2.585 161 S HA 0.709 5.178 4.470 -0.003 0.000 0.277 161 S C -0.819 173.871 174.600 0.151 0.000 1.241 161 S CA -0.444 57.762 58.200 0.009 0.000 1.041 161 S CB 1.467 64.611 63.200 -0.093 0.000 0.987 161 S HN 0.513 nan 8.310 nan 0.000 0.512 162 Y N -0.658 119.674 120.300 0.054 0.000 2.362 162 Y HA 0.786 5.334 4.550 -0.003 0.000 0.326 162 Y C -0.702 175.209 175.900 0.019 0.000 1.083 162 Y CA -1.434 56.734 58.100 0.112 0.000 1.073 162 Y CB 0.564 39.161 38.460 0.228 0.000 1.211 162 Y HN 0.924 nan 8.280 nan 0.000 0.433 163 A N 2.974 125.840 122.820 0.076 0.000 2.306 163 A HA 0.809 5.128 4.320 -0.003 0.000 0.330 163 A C -1.020 176.405 177.584 -0.265 0.000 1.146 163 A CA -0.195 51.771 52.037 -0.119 0.000 0.827 163 A CB 1.429 20.375 19.000 -0.091 0.000 1.178 163 A HN 0.862 nan 8.150 nan 0.000 0.490 164 D N -1.385 118.730 120.400 -0.475 0.000 2.812 164 D HA 0.313 4.951 4.640 -0.003 0.000 0.318 164 D C 0.028 175.923 176.300 -0.676 0.000 1.234 164 D CA -0.334 53.297 54.000 -0.616 0.000 0.989 164 D CB 1.465 42.183 40.800 -0.136 0.000 1.442 164 D HN 0.372 nan 8.370 nan 0.000 0.537 165 E N -0.082 119.936 120.200 -0.304 0.000 2.512 165 E HA 0.044 4.392 4.350 -0.003 0.000 0.195 165 E C 0.385 176.974 176.600 -0.018 0.000 1.083 165 E CA 0.881 57.269 56.400 -0.021 0.000 0.873 165 E CB 0.140 29.905 29.700 0.108 0.000 0.897 165 E HN 0.354 nan 8.360 nan 0.000 0.514 166 E N -1.402 118.760 120.200 -0.064 0.000 2.514 166 E HA 0.346 4.694 4.350 -0.003 0.000 0.215 166 E C 0.322 176.897 176.600 -0.042 0.000 0.946 166 E CA 0.211 56.596 56.400 -0.024 0.000 1.038 166 E CB 1.249 30.951 29.700 0.003 0.000 1.069 166 E HN 0.182 nan 8.360 nan 0.000 0.503 167 G N 0.771 109.515 108.800 -0.094 0.000 2.347 167 G HA2 0.282 4.241 3.960 -0.003 0.000 0.477 167 G HA3 0.282 4.241 3.960 -0.003 0.000 0.477 167 G C -1.288 173.506 174.900 -0.177 0.000 1.349 167 G CA -0.605 44.428 45.100 -0.111 0.000 1.000 167 G HN 0.201 nan 8.290 nan 0.000 0.605 168 A N -0.431 122.258 122.820 -0.218 0.000 2.269 168 A HA 1.011 5.329 4.320 -0.003 0.000 0.319 168 A C 0.270 177.626 177.584 -0.379 0.000 1.110 168 A CA -0.029 51.821 52.037 -0.311 0.000 0.847 168 A CB 1.812 20.626 19.000 -0.311 0.000 1.161 168 A HN 1.646 nan 8.150 nan 0.000 0.497 169 R N -0.524 119.643 120.500 -0.555 0.000 2.604 169 R HA 0.533 4.872 4.340 -0.003 0.000 0.261 169 R C -2.201 173.864 176.300 -0.391 0.000 1.080 169 R CA -0.310 55.503 56.100 -0.478 0.000 0.917 169 R CB 1.495 31.367 30.300 -0.713 0.000 1.252 169 R HN 0.606 nan 8.270 nan 0.000 0.456 170 V N 5.085 124.956 119.914 -0.072 0.000 2.628 170 V HA 0.603 4.721 4.120 -0.003 0.000 0.306 170 V C -0.039 176.117 176.094 0.103 0.000 1.045 170 V CA -0.690 61.623 62.300 0.021 0.000 0.905 170 V CB 1.956 33.824 31.823 0.076 0.000 0.997 170 V HN 0.634 nan 8.190 nan 0.000 0.436 171 I N 3.596 124.253 120.570 0.145 0.000 2.390 171 I HA 0.518 4.687 4.170 -0.003 0.000 0.283 171 I C -0.090 176.143 176.117 0.193 0.000 1.016 171 I CA 0.130 61.541 61.300 0.185 0.000 1.151 171 I CB 1.765 39.907 38.000 0.237 0.000 1.293 171 I HN 0.723 nan 8.210 nan 0.000 0.458 172 T N 4.791 119.477 114.554 0.221 0.000 2.883 172 T HA 0.391 4.740 4.350 -0.003 0.000 0.296 172 T C 0.383 175.332 174.700 0.416 0.000 1.117 172 T CA -0.549 61.746 62.100 0.325 0.000 1.006 172 T CB 1.303 70.277 68.868 0.177 0.000 1.191 172 T HN 0.543 nan 8.240 nan 0.000 0.508 173 W N 1.491 122.889 121.300 0.163 0.000 2.539 173 W HA 0.395 5.054 4.660 -0.002 0.000 0.315 173 W C 0.764 177.373 176.519 0.149 0.000 1.148 173 W CA -0.161 57.278 57.345 0.156 0.000 1.403 173 W CB -1.702 27.865 29.460 0.179 0.000 1.168 173 W HN 0.521 nan 8.180 nan 0.000 0.489 174 K N 1.757 122.232 120.400 0.124 0.000 2.457 174 K HA -0.098 4.221 4.320 -0.003 0.000 0.269 174 K C 0.516 177.129 176.600 0.021 0.000 0.969 174 K CA 0.249 56.513 56.287 -0.039 0.000 0.921 174 K CB 0.117 32.455 32.500 -0.269 0.000 0.940 174 K HN -0.085 nan 8.250 nan 0.000 0.517 175 N N 0.442 119.131 118.700 -0.018 0.000 2.513 175 N HA 0.096 4.834 4.740 -0.003 0.000 0.274 175 N C 0.176 175.678 175.510 -0.014 0.000 1.189 175 N CA -0.016 53.031 53.050 -0.005 0.000 0.975 175 N CB 1.627 40.103 38.487 -0.018 0.000 1.157 175 N HN 0.228 nan 8.380 nan 0.000 0.465 176 V N 0.361 120.266 119.914 -0.015 0.000 3.744 176 V HA 0.030 4.149 4.120 -0.003 0.000 0.183 176 V C -0.649 175.409 176.094 -0.059 0.000 1.397 176 V CA 0.133 62.414 62.300 -0.032 0.000 1.244 176 V CB -0.352 31.455 31.823 -0.027 0.000 1.227 176 V HN 0.903 nan 8.190 nan 0.000 0.569 177 D N 0.423 120.783 120.400 -0.067 0.000 3.241 177 D HA -0.157 4.481 4.640 -0.003 0.000 0.248 177 D C -0.996 175.218 176.300 -0.143 0.000 1.093 177 D CA 0.428 54.379 54.000 -0.083 0.000 0.940 177 D CB -1.023 39.743 40.800 -0.057 0.000 0.980 177 D HN 0.350 nan 8.370 nan 0.000 0.421 178 L N 2.474 123.560 121.223 -0.230 0.000 2.401 178 L HA 0.497 4.835 4.340 -0.003 0.000 0.266 178 L C -1.330 175.333 176.870 -0.345 0.000 0.991 178 L CA -2.304 52.298 54.840 -0.396 0.000 0.818 178 L CB 1.912 43.499 42.059 -0.787 0.000 1.321 178 L HN -0.064 nan 8.230 nan 0.000 0.413 179 P HA -0.219 nan 4.420 nan 0.000 0.219 179 P C 0.079 177.363 177.300 -0.027 0.000 1.145 179 P CA 1.471 64.515 63.100 -0.093 0.000 0.813 179 P CB -0.113 31.569 31.700 -0.030 0.000 0.771 180 Y N -3.411 116.870 120.300 -0.031 0.000 2.751 180 Y HA 0.567 5.116 4.550 -0.003 0.000 0.289 180 Y C -0.498 175.370 175.900 -0.053 0.000 1.110 180 Y CA -1.406 56.660 58.100 -0.056 0.000 1.251 180 Y CB -0.390 38.023 38.460 -0.078 0.000 1.178 180 Y HN -0.358 nan 8.280 nan 0.000 0.540 181 V N 1.758 121.669 119.914 -0.004 0.000 2.482 181 V HA 0.269 4.387 4.120 -0.003 0.000 0.295 181 V C -0.975 175.145 176.094 0.043 0.000 1.026 181 V CA -0.831 61.489 62.300 0.033 0.000 0.856 181 V CB 1.584 33.384 31.823 -0.038 0.000 1.001 181 V HN 0.140 nan 8.190 nan 0.000 0.424 182 D N 2.649 123.101 120.400 0.087 0.000 2.308 182 D HA 0.247 4.885 4.640 -0.003 0.000 0.251 182 D C -0.000 176.362 176.300 0.103 0.000 1.127 182 D CA 0.079 54.139 54.000 0.100 0.000 0.876 182 D CB 2.100 42.986 40.800 0.143 0.000 1.176 182 D HN 0.346 nan 8.370 nan 0.000 0.446 183 V N 3.900 123.864 119.914 0.084 0.000 2.521 183 V HA 0.349 4.467 4.120 -0.003 0.000 0.286 183 V C -0.003 176.149 176.094 0.097 0.000 1.034 183 V CA 0.207 62.557 62.300 0.084 0.000 1.045 183 V CB 0.402 32.261 31.823 0.059 0.000 0.974 183 V HN 0.386 nan 8.190 nan 0.000 0.480 184 V N 3.547 123.532 119.914 0.119 0.000 3.103 184 V HA 0.715 4.833 4.120 -0.003 0.000 0.311 184 V C 0.360 176.521 176.094 0.113 0.000 1.322 184 V CA 0.315 62.681 62.300 0.111 0.000 1.063 184 V CB 1.152 33.053 31.823 0.130 0.000 1.090 184 V HN 0.723 nan 8.190 nan 0.000 0.462 185 S N -0.158 115.589 115.700 0.078 0.000 2.339 185 S HA 0.256 4.725 4.470 -0.003 0.000 0.189 185 S C 0.730 175.380 174.600 0.082 0.000 0.966 185 S CA 0.983 59.223 58.200 0.067 0.000 0.925 185 S CB -0.050 63.163 63.200 0.022 0.000 0.890 185 S HN 1.143 nan 8.310 nan 0.000 0.539 186 T N -0.111 114.419 114.554 -0.040 0.000 2.883 186 T HA 0.320 4.669 4.350 -0.003 0.000 0.284 186 T C 0.875 175.240 174.700 -0.558 0.000 1.041 186 T CA -0.464 61.502 62.100 -0.225 0.000 1.007 186 T CB 1.466 70.204 68.868 -0.216 0.000 1.220 186 T HN 0.403 nan 8.240 nan 0.000 0.552 187 E N 0.757 120.226 120.200 -1.218 0.000 2.086 187 E HA -0.268 4.081 4.350 -0.003 0.000 0.200 187 E C 2.097 178.406 176.600 -0.484 0.000 1.012 187 E CA 1.739 57.453 56.400 -1.145 0.000 0.812 187 E CB -0.160 28.864 29.700 -1.127 0.000 0.743 187 E HN 0.581 nan 8.360 nan 0.000 0.453 188 R N 0.117 120.395 120.500 -0.369 0.000 2.091 188 R HA -0.177 4.161 4.340 -0.003 0.000 0.238 188 R C 2.130 178.336 176.300 -0.157 0.000 1.136 188 R CA 1.824 57.792 56.100 -0.220 0.000 0.959 188 R CB -0.039 30.156 30.300 -0.175 0.000 0.856 188 R HN 0.224 nan 8.270 nan 0.000 0.437 189 E N 0.468 120.577 120.200 -0.150 0.000 2.150 189 E HA -0.225 4.124 4.350 -0.003 0.000 0.193 189 E C 1.833 178.413 176.600 -0.033 0.000 0.985 189 E CA 1.183 57.540 56.400 -0.073 0.000 0.814 189 E CB -0.273 29.399 29.700 -0.048 0.000 0.752 189 E HN 0.496 nan 8.360 nan 0.000 0.466 190 M N 0.535 120.103 119.600 -0.053 0.000 2.059 190 M HA -0.162 4.317 4.480 -0.003 0.000 0.259 190 M C 2.222 178.555 176.300 0.055 0.000 1.072 190 M CA 1.564 56.884 55.300 0.034 0.000 1.117 190 M CB -0.180 32.452 32.600 0.053 0.000 1.320 190 M HN -0.006 nan 8.290 nan 0.000 0.408 191 I N 0.348 120.913 120.570 -0.009 0.000 2.194 191 I HA -0.357 3.811 4.170 -0.003 0.000 0.246 191 I C 2.513 178.676 176.117 0.077 0.000 1.093 191 I CA 1.629 62.936 61.300 0.012 0.000 1.355 191 I CB -0.623 37.301 38.000 -0.127 0.000 1.046 191 I HN 0.444 nan 8.210 nan 0.000 0.413 192 K N 0.441 120.852 120.400 0.018 0.000 2.097 192 K HA -0.188 4.130 4.320 -0.003 0.000 0.206 192 K C 2.411 179.034 176.600 0.038 0.000 1.049 192 K CA 1.058 57.357 56.287 0.020 0.000 0.933 192 K CB 0.048 32.541 32.500 -0.012 0.000 0.717 192 K HN 0.046 nan 8.250 nan 0.000 0.442 193 R N 0.316 120.854 120.500 0.063 0.000 2.082 193 R HA -0.148 4.190 4.340 -0.003 0.000 0.234 193 R C 2.136 178.481 176.300 0.076 0.000 1.136 193 R CA 1.470 57.613 56.100 0.072 0.000 0.935 193 R CB -1.141 29.227 30.300 0.113 0.000 0.842 193 R HN 0.267 nan 8.270 nan 0.000 0.430 194 F N 1.503 121.439 119.950 -0.022 0.000 2.063 194 F HA -0.258 4.267 4.527 -0.003 0.000 0.298 194 F C 2.266 178.003 175.800 -0.105 0.000 1.109 194 F CA 1.549 59.505 58.000 -0.074 0.000 1.212 194 F CB -0.882 38.091 39.000 -0.045 0.000 0.973 194 F HN 0.026 nan 8.300 nan 0.000 0.480 195 L N 0.167 121.280 121.223 -0.184 0.000 2.043 195 L HA -0.291 4.047 4.340 -0.003 0.000 0.212 195 L C 2.828 179.531 176.870 -0.278 0.000 1.075 195 L CA 2.000 56.678 54.840 -0.269 0.000 0.752 195 L CB -0.471 41.588 42.059 0.000 0.000 0.891 195 L HN 0.197 nan 8.230 nan 0.000 0.432 196 R N -1.069 119.331 120.500 -0.167 0.000 2.189 196 R HA -0.105 4.234 4.340 -0.003 0.000 0.218 196 R C 1.917 178.104 176.300 -0.188 0.000 1.074 196 R CA 0.952 56.968 56.100 -0.141 0.000 0.991 196 R CB 0.090 30.347 30.300 -0.072 0.000 0.883 196 R HN 0.265 nan 8.270 nan 0.000 0.457 197 V N -0.330 119.423 119.914 -0.268 0.000 2.346 197 V HA -0.155 3.963 4.120 -0.003 0.000 0.244 197 V C 2.240 178.104 176.094 -0.382 0.000 1.037 197 V CA 1.186 63.290 62.300 -0.326 0.000 1.029 197 V CB 0.032 31.572 31.823 -0.472 0.000 0.663 197 V HN 0.117 nan 8.190 nan 0.000 0.454 198 V N 0.074 119.669 119.914 -0.532 0.000 2.261 198 V HA -0.311 3.808 4.120 -0.003 0.000 0.246 198 V C 2.406 178.311 176.094 -0.315 0.000 1.047 198 V CA 2.436 64.449 62.300 -0.477 0.000 1.015 198 V CB -0.660 30.757 31.823 -0.676 0.000 0.642 198 V HN 0.501 nan 8.190 nan 0.000 0.446 199 K N -0.430 119.795 120.400 -0.291 0.000 2.147 199 K HA -0.227 4.091 4.320 -0.003 0.000 0.205 199 K C 2.192 178.693 176.600 -0.165 0.000 1.049 199 K CA 1.684 57.843 56.287 -0.213 0.000 0.936 199 K CB -0.033 32.358 32.500 -0.182 0.000 0.722 199 K HN 0.583 nan 8.250 nan 0.000 0.446 200 E N 0.377 120.479 120.200 -0.164 0.000 2.028 200 E HA -0.126 4.222 4.350 -0.003 0.000 0.190 200 E C 1.448 177.986 176.600 -0.104 0.000 0.984 200 E CA 1.083 57.412 56.400 -0.118 0.000 0.800 200 E CB 0.236 29.868 29.700 -0.113 0.000 0.758 200 E HN 0.133 nan 8.360 nan 0.000 0.448 201 K N 0.543 120.866 120.400 -0.129 0.000 2.439 201 K HA -0.097 4.221 4.320 -0.003 0.000 0.197 201 K C -0.045 176.510 176.600 -0.075 0.000 1.041 201 K CA 0.682 56.915 56.287 -0.090 0.000 0.970 201 K CB -0.027 32.414 32.500 -0.100 0.000 0.773 201 K HN 0.122 nan 8.250 nan 0.000 0.479 202 D N 1.193 121.528 120.400 -0.107 0.000 2.886 202 D HA -0.113 4.525 4.640 -0.003 0.000 0.221 202 D C -2.461 173.801 176.300 -0.063 0.000 1.227 202 D CA 0.083 54.020 54.000 -0.106 0.000 0.746 202 D CB 0.066 40.815 40.800 -0.084 0.000 0.935 202 D HN 0.177 nan 8.370 nan 0.000 0.399 203 P HA 0.171 nan 4.420 nan 0.000 0.277 203 P C 0.111 177.422 177.300 0.017 0.000 1.240 203 P CA -0.328 62.777 63.100 0.009 0.000 0.798 203 P CB 1.046 32.769 31.700 0.038 0.000 0.979 204 D N 0.016 120.454 120.400 0.063 0.000 2.240 204 D HA 0.063 4.702 4.640 -0.003 0.000 0.206 204 D C 0.262 176.627 176.300 0.108 0.000 0.963 204 D CA 1.011 55.060 54.000 0.082 0.000 0.863 204 D CB 0.531 41.390 40.800 0.097 0.000 0.973 204 D HN 0.099 nan 8.370 nan 0.000 0.501 205 V N 1.807 121.803 119.914 0.136 0.000 2.588 205 V HA 0.316 4.434 4.120 -0.003 0.000 0.304 205 V C -0.376 175.877 176.094 0.266 0.000 1.042 205 V CA -0.666 61.752 62.300 0.196 0.000 0.877 205 V CB 2.693 34.606 31.823 0.152 0.000 0.996 205 V HN -0.050 nan 8.190 nan 0.000 0.425 206 L N 5.968 127.407 121.223 0.360 0.000 2.280 206 L HA 0.597 4.935 4.340 -0.003 0.000 0.287 206 L C -0.599 176.599 176.870 0.547 0.000 1.023 206 L CA -0.300 54.823 54.840 0.471 0.000 0.819 206 L CB 1.471 43.860 42.059 0.549 0.000 1.212 206 L HN 0.484 nan 8.230 nan 0.000 0.420 207 I N 2.916 123.766 120.570 0.466 0.000 2.392 207 I HA 0.493 4.662 4.170 -0.003 0.000 0.295 207 I C 0.440 176.703 176.117 0.244 0.000 0.985 207 I CA -0.149 61.393 61.300 0.404 0.000 1.221 207 I CB 1.945 40.183 38.000 0.396 0.000 1.366 207 I HN 0.618 nan 8.210 nan 0.000 0.467 208 T N 1.928 116.585 114.554 0.172 0.000 2.812 208 T HA 0.461 4.809 4.350 -0.003 0.000 0.294 208 T C -1.410 173.348 174.700 0.097 0.000 1.159 208 T CA -0.722 61.372 62.100 -0.009 0.000 1.008 208 T CB 1.769 70.598 68.868 -0.066 0.000 1.289 208 T HN 0.351 nan 8.240 nan 0.000 0.514 209 Y N 2.025 122.285 120.300 -0.067 0.000 2.376 209 Y HA 0.471 5.019 4.550 -0.003 0.000 0.326 209 Y C 0.781 176.663 175.900 -0.030 0.000 0.970 209 Y CA -0.774 57.313 58.100 -0.022 0.000 1.248 209 Y CB 0.697 39.146 38.460 -0.017 0.000 1.117 209 Y HN 1.042 nan 8.280 nan 0.000 0.476 210 N N 2.385 120.814 118.700 -0.453 0.000 2.753 210 N HA -0.191 4.548 4.740 -0.003 0.000 0.251 210 N C 0.948 176.431 175.510 -0.045 0.000 1.097 210 N CA 1.297 54.123 53.050 -0.374 0.000 0.786 210 N CB -1.152 36.961 38.487 -0.625 0.000 1.137 210 N HN 0.969 nan 8.380 nan 0.000 0.566 211 G N -1.072 107.762 108.800 0.057 0.000 2.882 211 G HA2 -0.135 3.824 3.960 -0.003 0.000 0.206 211 G HA3 -0.135 3.824 3.960 -0.003 0.000 0.206 211 G C 1.004 176.162 174.900 0.430 0.000 1.155 211 G CA 0.674 45.862 45.100 0.147 0.000 0.800 211 G HN 0.433 nan 8.290 nan 0.000 0.524 212 D N 0.085 120.717 120.400 0.387 0.000 2.271 212 D HA 0.013 4.651 4.640 -0.003 0.000 0.206 212 D C 1.824 178.330 176.300 0.344 0.000 0.967 212 D CA 0.441 54.706 54.000 0.440 0.000 0.867 212 D CB 0.229 41.188 40.800 0.266 0.000 0.960 212 D HN 0.197 nan 8.370 nan 0.000 0.509 213 N N -1.223 117.632 118.700 0.258 0.000 2.210 213 N HA 0.031 4.769 4.740 -0.003 0.000 0.203 213 N C 0.660 176.351 175.510 0.302 0.000 1.175 213 N CA -0.021 53.180 53.050 0.252 0.000 0.894 213 N CB 1.143 39.723 38.487 0.156 0.000 1.041 213 N HN 0.152 nan 8.380 nan 0.000 0.506 214 F N 1.482 121.511 119.950 0.132 0.000 2.282 214 F HA 0.219 4.745 4.527 -0.002 0.000 0.255 214 F C 1.080 177.010 175.800 0.216 0.000 0.959 214 F CA 0.323 58.419 58.000 0.160 0.000 1.170 214 F CB -0.159 38.861 39.000 0.033 0.000 1.376 214 F HN -0.303 nan 8.300 nan 0.000 0.709 215 D N 0.832 121.281 120.400 0.082 0.000 2.126 215 D HA -0.238 4.401 4.640 -0.003 0.000 0.190 215 D C 2.151 178.461 176.300 0.016 0.000 1.001 215 D CA 2.534 56.481 54.000 -0.088 0.000 0.841 215 D CB -0.618 40.099 40.800 -0.139 0.000 0.949 215 D HN 0.333 nan 8.370 nan 0.000 0.446 216 F N 0.835 120.909 119.950 0.206 0.000 2.113 216 F HA -0.092 4.434 4.527 -0.003 0.000 0.297 216 F C 2.577 178.470 175.800 0.155 0.000 1.103 216 F CA 0.835 58.973 58.000 0.231 0.000 1.248 216 F CB -0.377 38.731 39.000 0.179 0.000 0.999 216 F HN -0.068 nan 8.300 nan 0.000 0.475 217 A N -0.489 122.529 122.820 0.328 0.000 1.892 217 A HA -0.277 4.042 4.320 -0.003 0.000 0.218 217 A C 1.951 179.604 177.584 0.114 0.000 1.188 217 A CA 1.747 53.928 52.037 0.240 0.000 0.631 217 A CB -1.387 17.805 19.000 0.320 0.000 0.822 217 A HN 0.452 nan 8.150 nan 0.000 0.447 218 Y N -0.115 120.134 120.300 -0.084 0.000 2.062 218 Y HA -0.165 4.384 4.550 -0.002 0.000 0.272 218 Y C 2.182 177.927 175.900 -0.259 0.000 1.117 218 Y CA 2.043 59.949 58.100 -0.324 0.000 1.095 218 Y CB -0.561 37.590 38.460 -0.514 0.000 0.985 218 Y HN 0.203 nan 8.280 nan 0.000 0.479 219 L N 0.332 121.560 121.223 0.007 0.000 2.283 219 L HA -0.352 3.986 4.340 -0.003 0.000 0.217 219 L C 2.447 179.178 176.870 -0.231 0.000 1.104 219 L CA 1.600 56.353 54.840 -0.144 0.000 0.772 219 L CB -0.441 41.581 42.059 -0.060 0.000 0.899 219 L HN 0.285 nan 8.230 nan 0.000 0.439 220 K N -0.154 120.198 120.400 -0.081 0.000 1.995 220 K HA -0.117 4.202 4.320 -0.003 0.000 0.207 220 K C 2.118 178.607 176.600 -0.184 0.000 1.041 220 K CA 0.658 56.908 56.287 -0.062 0.000 0.942 220 K CB 0.085 32.602 32.500 0.029 0.000 0.731 220 K HN -0.018 nan 8.250 nan 0.000 0.439 221 K N 0.760 120.989 120.400 -0.284 0.000 2.286 221 K HA -0.137 4.181 4.320 -0.003 0.000 0.203 221 K C 2.011 178.394 176.600 -0.362 0.000 1.045 221 K CA 1.121 57.185 56.287 -0.373 0.000 0.935 221 K CB 0.019 32.137 32.500 -0.638 0.000 0.737 221 K HN 0.149 nan 8.250 nan 0.000 0.460 222 R N -0.516 119.765 120.500 -0.365 0.000 2.112 222 R HA 0.057 4.395 4.340 -0.003 0.000 0.216 222 R C 2.354 178.506 176.300 -0.246 0.000 1.080 222 R CA 0.448 56.370 56.100 -0.298 0.000 0.996 222 R CB -1.046 29.096 30.300 -0.263 0.000 0.902 222 R HN 0.141 nan 8.270 nan 0.000 0.449 223 C N 1.209 120.349 119.300 -0.268 0.000 2.432 223 C HA -0.010 4.448 4.460 -0.003 0.000 0.282 223 C C 2.316 177.213 174.990 -0.154 0.000 1.388 223 C CA 0.581 59.457 59.018 -0.238 0.000 1.777 223 C CB -0.530 27.036 27.740 -0.289 0.000 1.882 223 C HN 0.500 nan 8.230 nan 0.000 0.520 224 E N 0.699 120.810 120.200 -0.147 0.000 2.021 224 E HA -0.143 4.205 4.350 -0.003 0.000 0.189 224 E C 2.182 178.716 176.600 -0.110 0.000 0.980 224 E CA 0.906 57.239 56.400 -0.111 0.000 0.803 224 E CB -0.131 29.503 29.700 -0.109 0.000 0.766 224 E HN 0.578 nan 8.360 nan 0.000 0.449 225 K N 0.759 121.080 120.400 -0.133 0.000 2.063 225 K HA -0.103 4.216 4.320 -0.003 0.000 0.208 225 K C 1.995 178.531 176.600 -0.106 0.000 1.048 225 K CA 0.991 57.208 56.287 -0.117 0.000 0.928 225 K CB -0.099 32.321 32.500 -0.133 0.000 0.713 225 K HN 0.135 nan 8.250 nan 0.000 0.442 226 L N 0.201 121.350 121.223 -0.124 0.000 2.599 226 L HA 0.082 4.421 4.340 -0.003 0.000 0.230 226 L C 0.731 177.543 176.870 -0.097 0.000 1.141 226 L CA 0.216 54.986 54.840 -0.117 0.000 0.877 226 L CB -0.581 41.390 42.059 -0.145 0.000 1.009 226 L HN 0.407 nan 8.230 nan 0.000 0.447 227 G N 2.135 110.882 108.800 -0.087 0.000 2.333 227 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.296 227 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.296 227 G C -0.318 174.545 174.900 -0.061 0.000 1.059 227 G CA 0.418 45.478 45.100 -0.067 0.000 1.050 227 G HN 0.396 nan 8.290 nan 0.000 0.508 228 I N -0.678 119.851 120.570 -0.069 0.000 2.689 228 I HA 0.486 4.654 4.170 -0.003 0.000 0.299 228 I C -0.062 176.045 176.117 -0.016 0.000 1.059 228 I CA -1.463 59.806 61.300 -0.051 0.000 1.055 228 I CB 1.699 39.651 38.000 -0.079 0.000 1.243 228 I HN 0.169 nan 8.210 nan 0.000 0.425 229 N N 6.750 125.461 118.700 0.018 0.000 2.469 229 N HA 0.207 4.945 4.740 -0.003 0.000 0.239 229 N C -1.066 174.533 175.510 0.148 0.000 1.053 229 N CA -0.478 52.605 53.050 0.055 0.000 0.937 229 N CB 0.498 38.999 38.487 0.024 0.000 1.163 229 N HN 0.542 nan 8.380 nan 0.000 0.509 230 F N 3.629 123.557 119.950 -0.037 0.000 2.651 230 F HA 0.191 4.716 4.527 -0.003 0.000 0.347 230 F C 0.761 176.532 175.800 -0.048 0.000 1.284 230 F CA -0.911 57.071 58.000 -0.030 0.000 1.175 230 F CB 0.283 39.285 39.000 0.003 0.000 1.542 230 F HN 0.542 nan 8.300 nan 0.000 0.661 231 A N 6.517 129.344 122.820 0.011 0.000 3.202 231 A HA 0.248 4.566 4.320 -0.003 0.000 0.258 231 A C 1.079 178.523 177.584 -0.233 0.000 1.572 231 A CA -0.260 51.710 52.037 -0.112 0.000 1.241 231 A CB -0.522 18.435 19.000 -0.072 0.000 1.127 231 A HN 0.914 nan 8.150 nan 0.000 0.648 232 L N 0.464 121.457 121.223 -0.384 0.000 2.291 232 L HA 0.002 4.341 4.340 -0.003 0.000 0.214 232 L C 1.933 178.620 176.870 -0.306 0.000 1.120 232 L CA 0.363 54.958 54.840 -0.409 0.000 0.799 232 L CB -0.314 41.432 42.059 -0.522 0.000 0.925 232 L HN 0.623 nan 8.230 nan 0.000 0.446 233 G N -0.380 108.261 108.800 -0.266 0.000 2.321 233 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.237 233 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.237 233 G C 0.756 175.491 174.900 -0.275 0.000 1.282 233 G CA -0.151 44.798 45.100 -0.252 0.000 0.886 233 G HN 0.138 nan 8.290 nan 0.000 0.528 234 R N 0.835 121.116 120.500 -0.365 0.000 2.237 234 R HA -0.073 4.265 4.340 -0.003 0.000 0.219 234 R C 1.712 177.826 176.300 -0.309 0.000 1.080 234 R CA 1.857 57.664 56.100 -0.489 0.000 0.995 234 R CB 0.151 29.906 30.300 -0.909 0.000 0.875 234 R HN 0.696 nan 8.270 nan 0.000 0.462 235 D N -2.963 117.324 120.400 -0.188 0.000 2.389 235 D HA 0.158 4.796 4.640 -0.003 0.000 0.206 235 D C 1.049 177.316 176.300 -0.056 0.000 1.055 235 D CA 0.741 54.712 54.000 -0.050 0.000 0.856 235 D CB 0.260 41.078 40.800 0.029 0.000 0.957 235 D HN 0.205 nan 8.370 nan 0.000 0.509 236 G N 0.305 109.042 108.800 -0.104 0.000 2.184 236 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.206 236 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.206 236 G C 0.425 175.278 174.900 -0.079 0.000 0.995 236 G CA 0.231 45.279 45.100 -0.086 0.000 0.651 236 G HN 0.706 nan 8.290 nan 0.000 0.511 237 S N -0.290 115.355 115.700 -0.091 0.000 2.641 237 S HA 0.686 5.155 4.470 -0.003 0.000 0.261 237 S C 0.035 174.571 174.600 -0.107 0.000 1.257 237 S CA -0.203 57.948 58.200 -0.082 0.000 0.983 237 S CB 1.555 64.706 63.200 -0.082 0.000 0.990 237 S HN 0.459 nan 8.310 nan 0.000 0.572 238 E N 0.661 120.811 120.200 -0.084 0.000 2.221 238 E HA 0.424 4.772 4.350 -0.003 0.000 0.268 238 E C -2.742 173.785 176.600 -0.121 0.000 0.933 238 E CA -2.527 53.822 56.400 -0.085 0.000 0.809 238 E CB 0.546 30.251 29.700 0.009 0.000 1.190 238 E HN 0.389 nan 8.360 nan 0.000 0.406 239 P HA -0.138 nan 4.420 nan 0.000 0.263 239 P C -0.860 176.349 177.300 -0.151 0.000 1.168 239 P CA 0.627 63.581 63.100 -0.244 0.000 0.759 239 P CB 0.383 31.856 31.700 -0.380 0.000 0.782 240 K N 4.028 124.335 120.400 -0.155 0.000 2.213 240 K HA 0.369 4.687 4.320 -0.003 0.000 0.270 240 K C -0.319 176.252 176.600 -0.048 0.000 1.002 240 K CA -0.610 55.623 56.287 -0.089 0.000 0.868 240 K CB 0.458 32.899 32.500 -0.098 0.000 1.093 240 K HN 0.368 nan 8.250 nan 0.000 0.454 241 I N 3.170 123.746 120.570 0.009 0.000 2.532 241 I HA 0.202 4.370 4.170 -0.003 0.000 0.292 241 I C 0.135 176.341 176.117 0.150 0.000 1.014 241 I CA -0.508 60.843 61.300 0.087 0.000 1.340 241 I CB 1.419 39.458 38.000 0.065 0.000 1.422 241 I HN 0.575 nan 8.210 nan 0.000 0.528 242 Q N 2.864 122.821 119.800 0.262 0.000 2.501 242 Q HA 0.476 4.815 4.340 -0.003 0.000 0.288 242 Q C -1.178 175.030 176.000 0.346 0.000 1.051 242 Q CA -1.239 54.730 55.803 0.276 0.000 0.788 242 Q CB 2.674 31.569 28.738 0.262 0.000 1.469 242 Q HN 0.532 nan 8.270 nan 0.000 0.416 243 R N 0.446 121.090 120.500 0.241 0.000 2.490 243 R HA 0.463 4.801 4.340 -0.003 0.000 0.278 243 R C -0.196 176.159 176.300 0.091 0.000 1.069 243 R CA 0.049 56.221 56.100 0.119 0.000 1.080 243 R CB 0.487 30.838 30.300 0.086 0.000 1.030 243 R HN 0.500 nan 8.270 nan 0.000 0.491 244 M N 2.288 121.865 119.600 -0.039 0.000 4.389 244 M HA 0.224 4.703 4.480 -0.003 0.000 0.505 244 M C 0.111 176.360 176.300 -0.084 0.000 2.125 244 M CA 0.437 55.731 55.300 -0.010 0.000 0.468 244 M CB 0.880 33.492 32.600 0.021 0.000 1.449 244 M HN 1.061 nan 8.290 nan 0.000 0.568 245 G N 2.338 111.089 108.800 -0.081 0.000 2.536 245 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.280 245 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.280 245 G C 0.304 175.101 174.900 -0.171 0.000 1.152 245 G CA 0.719 45.767 45.100 -0.087 0.000 0.970 245 G HN 0.592 nan 8.290 nan 0.000 0.549 246 D N 1.683 121.996 120.400 -0.145 0.000 2.317 246 D HA 0.028 4.666 4.640 -0.003 0.000 0.211 246 D C 1.582 177.717 176.300 -0.276 0.000 0.966 246 D CA 1.625 55.525 54.000 -0.166 0.000 0.876 246 D CB -0.205 40.547 40.800 -0.079 0.000 0.927 246 D HN 1.000 nan 8.370 nan 0.000 0.519 247 R N -1.063 119.262 120.500 -0.291 0.000 2.917 247 R HA 0.650 4.988 4.340 -0.003 0.000 0.220 247 R C -0.727 175.221 176.300 -0.587 0.000 1.485 247 R CA -0.773 55.165 56.100 -0.270 0.000 1.037 247 R CB 0.363 30.635 30.300 -0.046 0.000 1.929 247 R HN -0.054 nan 8.270 nan 0.000 0.526 248 F N -1.891 118.110 119.950 0.085 0.000 2.650 248 F HA 0.733 5.259 4.527 -0.002 0.000 0.320 248 F C -0.684 175.206 175.800 0.150 0.000 1.091 248 F CA -0.935 57.138 58.000 0.121 0.000 0.962 248 F CB 2.508 41.584 39.000 0.127 0.000 1.363 248 F HN 0.792 nan 8.300 nan 0.000 0.482 249 A N 0.774 123.844 122.820 0.418 0.000 2.449 249 A HA 0.844 5.162 4.320 -0.003 0.000 0.302 249 A C -1.935 175.940 177.584 0.485 0.000 1.048 249 A CA -0.721 51.561 52.037 0.408 0.000 0.708 249 A CB 1.582 20.824 19.000 0.403 0.000 1.274 249 A HN 0.505 nan 8.150 nan 0.000 0.410 250 V N 2.095 122.309 119.914 0.501 0.000 2.495 250 V HA 0.448 4.567 4.120 -0.003 0.000 0.298 250 V C 0.017 176.316 176.094 0.341 0.000 1.031 250 V CA -0.465 61.972 62.300 0.228 0.000 0.871 250 V CB 1.559 33.248 31.823 -0.224 0.000 0.988 250 V HN 1.014 nan 8.190 nan 0.000 0.432 251 E N 2.270 122.487 120.200 0.028 0.000 2.259 251 E HA 0.762 5.111 4.350 -0.003 0.000 0.257 251 E C -1.460 175.014 176.600 -0.210 0.000 0.998 251 E CA -0.782 55.564 56.400 -0.089 0.000 0.866 251 E CB 2.505 31.966 29.700 -0.399 0.000 1.220 251 E HN 0.386 nan 8.360 nan 0.000 0.415 252 V N 2.817 122.633 119.914 -0.163 0.000 2.722 252 V HA 0.062 4.180 4.120 -0.003 0.000 0.260 252 V C -0.681 175.277 176.094 -0.228 0.000 0.941 252 V CA -0.852 61.332 62.300 -0.193 0.000 0.888 252 V CB 1.032 32.788 31.823 -0.112 0.000 1.059 252 V HN 0.525 nan 8.190 nan 0.000 0.486 253 K N 2.239 122.466 120.400 -0.288 0.000 2.578 253 K HA 0.097 4.416 4.320 -0.003 0.000 0.279 253 K C 1.483 177.709 176.600 -0.624 0.000 0.983 253 K CA 1.238 57.256 56.287 -0.448 0.000 1.078 253 K CB 0.163 32.458 32.500 -0.341 0.000 0.852 253 K HN 1.176 nan 8.250 nan 0.000 0.490 254 G N 2.563 110.745 108.800 -1.030 0.000 2.284 254 G HA2 -0.323 3.636 3.960 -0.003 0.000 0.247 254 G HA3 -0.323 3.636 3.960 -0.003 0.000 0.247 254 G C 0.385 175.146 174.900 -0.231 0.000 1.012 254 G CA 0.508 45.199 45.100 -0.683 0.000 0.618 254 G HN 0.590 nan 8.290 nan 0.000 0.521 255 R N -0.653 119.721 120.500 -0.209 0.000 3.067 255 R HA 0.853 5.192 4.340 -0.003 0.000 0.222 255 R C -0.326 176.019 176.300 0.076 0.000 1.551 255 R CA -0.833 55.246 56.100 -0.035 0.000 1.034 255 R CB 0.839 31.120 30.300 -0.031 0.000 1.889 255 R HN 0.207 nan 8.270 nan 0.000 0.526 256 I N 1.094 121.775 120.570 0.185 0.000 2.503 256 I HA 0.146 4.314 4.170 -0.003 0.000 0.282 256 I C -0.579 175.799 176.117 0.435 0.000 1.059 256 I CA -0.396 61.090 61.300 0.311 0.000 1.081 256 I CB 1.671 39.833 38.000 0.268 0.000 1.210 256 I HN 0.532 nan 8.210 nan 0.000 0.450 257 H N 7.062 126.392 119.070 0.434 0.000 3.157 257 H HA 0.119 4.673 4.556 -0.003 0.000 0.260 257 H C -1.227 174.310 175.328 0.348 0.000 1.232 257 H CA -0.364 55.941 56.048 0.429 0.000 1.488 257 H CB 0.464 30.494 29.762 0.446 0.000 1.548 257 H HN 0.490 nan 8.280 nan 0.000 0.487 258 F N 6.430 126.412 119.950 0.052 0.000 2.451 258 F HA 0.113 4.638 4.527 -0.003 0.000 0.356 258 F C -0.229 175.441 175.800 -0.217 0.000 1.178 258 F CA -0.954 56.987 58.000 -0.098 0.000 1.210 258 F CB -0.004 39.018 39.000 0.037 0.000 1.504 258 F HN 0.523 nan 8.300 nan 0.000 0.598 259 D N 4.858 124.780 120.400 -0.797 0.000 2.312 259 D HA 0.069 4.708 4.640 -0.003 0.000 0.252 259 D C 0.906 176.843 176.300 -0.605 0.000 1.150 259 D CA 0.084 53.730 54.000 -0.589 0.000 0.870 259 D CB 1.120 41.601 40.800 -0.532 0.000 1.153 259 D HN 0.643 nan 8.370 nan 0.000 0.457 260 L N 3.902 124.935 121.223 -0.317 0.000 2.395 260 L HA -0.088 4.250 4.340 -0.003 0.000 0.218 260 L C 1.619 178.407 176.870 -0.137 0.000 1.130 260 L CA 0.298 55.011 54.840 -0.212 0.000 0.826 260 L CB -0.328 41.834 42.059 0.171 0.000 0.941 260 L HN 0.537 nan 8.230 nan 0.000 0.451 261 Y N 2.003 122.072 120.300 -0.385 0.000 2.060 261 Y HA -0.145 4.404 4.550 -0.003 0.000 0.276 261 Y C -0.415 175.303 175.900 -0.304 0.000 1.127 261 Y CA 1.548 59.377 58.100 -0.450 0.000 1.104 261 Y CB -1.496 36.550 38.460 -0.690 0.000 0.983 261 Y HN 0.069 nan 8.280 nan 0.000 0.483 262 P HA -0.193 nan 4.420 nan 0.000 0.217 262 P C 1.670 178.760 177.300 -0.350 0.000 1.148 262 P CA 2.220 65.104 63.100 -0.360 0.000 0.834 262 P CB -0.132 31.417 31.700 -0.252 0.000 0.783 263 V N 0.204 119.909 119.914 -0.347 0.000 2.407 263 V HA -0.154 3.965 4.120 -0.003 0.000 0.245 263 V C 2.752 178.677 176.094 -0.282 0.000 1.041 263 V CA 1.221 63.357 62.300 -0.273 0.000 1.040 263 V CB -0.871 30.778 31.823 -0.290 0.000 0.671 263 V HN 0.008 nan 8.190 nan 0.000 0.455 264 I N 0.295 120.643 120.570 -0.369 0.000 2.353 264 I HA -0.135 4.033 4.170 -0.003 0.000 0.248 264 I C 2.630 178.640 176.117 -0.179 0.000 1.119 264 I CA 1.306 62.388 61.300 -0.364 0.000 1.417 264 I CB -0.704 37.157 38.000 -0.230 0.000 1.078 264 I HN 0.302 nan 8.210 nan 0.000 0.421 265 R N 1.351 121.631 120.500 -0.366 0.000 2.148 265 R HA -0.085 4.253 4.340 -0.003 0.000 0.227 265 R C 2.190 178.339 176.300 -0.253 0.000 1.103 265 R CA 1.299 57.113 56.100 -0.476 0.000 0.983 265 R CB -0.225 29.552 30.300 -0.872 0.000 0.874 265 R HN 0.215 nan 8.270 nan 0.000 0.451 266 R N -1.398 118.983 120.500 -0.199 0.000 2.200 266 R HA 0.088 4.427 4.340 -0.003 0.000 0.208 266 R C 1.274 177.554 176.300 -0.034 0.000 1.033 266 R CA 1.440 57.473 56.100 -0.111 0.000 1.000 266 R CB 0.269 30.506 30.300 -0.104 0.000 0.906 266 R HN 0.235 nan 8.270 nan 0.000 0.462 267 T N 0.769 115.317 114.554 -0.011 0.000 2.967 267 T HA 0.186 4.534 4.350 -0.003 0.000 0.238 267 T C 1.028 175.780 174.700 0.086 0.000 1.024 267 T CA 0.253 62.394 62.100 0.069 0.000 1.234 267 T CB 0.106 69.074 68.868 0.167 0.000 0.931 267 T HN -0.068 nan 8.240 nan 0.000 0.417 268 I N 2.326 122.955 120.570 0.098 0.000 2.720 268 I HA 0.180 4.348 4.170 -0.003 0.000 0.287 268 I C 0.387 176.573 176.117 0.115 0.000 1.090 268 I CA -0.416 60.938 61.300 0.089 0.000 1.384 268 I CB 0.349 38.381 38.000 0.054 0.000 1.420 268 I HN 0.188 nan 8.210 nan 0.000 0.575 269 N N 6.245 124.984 118.700 0.064 0.000 2.417 269 N HA 0.653 5.391 4.740 -0.003 0.000 0.274 269 N C -1.375 174.135 175.510 -0.000 0.000 0.987 269 N CA -0.251 52.849 53.050 0.085 0.000 0.912 269 N CB 1.125 39.644 38.487 0.053 0.000 1.177 269 N HN 0.445 nan 8.380 nan 0.000 0.490 270 L N 2.897 124.119 121.223 -0.002 0.000 2.600 270 L HA 0.532 4.870 4.340 -0.003 0.000 0.257 270 L C -1.760 175.125 176.870 0.025 0.000 1.048 270 L CA -1.194 53.554 54.840 -0.154 0.000 0.869 270 L CB 2.502 44.238 42.059 -0.537 0.000 1.482 270 L HN 0.308 nan 8.230 nan 0.000 0.408 271 P HA 0.123 nan 4.420 nan 0.000 0.252 271 P C -0.007 177.373 177.300 0.133 0.000 1.211 271 P CA 0.379 63.537 63.100 0.096 0.000 0.824 271 P CB 0.986 32.718 31.700 0.053 0.000 1.077 272 T N -0.023 114.555 114.554 0.040 0.000 2.861 272 T HA 0.375 4.723 4.350 -0.003 0.000 0.287 272 T C -0.904 173.783 174.700 -0.022 0.000 1.003 272 T CA -0.094 62.059 62.100 0.089 0.000 0.977 272 T CB 1.303 70.196 68.868 0.040 0.000 0.996 272 T HN -0.176 nan 8.240 nan 0.000 0.448 273 Y N 1.547 121.921 120.300 0.123 0.000 2.734 273 Y HA 0.234 4.782 4.550 -0.003 0.000 0.278 273 Y C 1.657 177.708 175.900 0.252 0.000 1.108 273 Y CA -0.804 57.414 58.100 0.195 0.000 1.211 273 Y CB 0.008 38.635 38.460 0.278 0.000 1.182 273 Y HN 0.698 nan 8.280 nan 0.000 0.547 274 T N -2.756 111.919 114.554 0.201 0.000 2.900 274 T HA 0.025 4.373 4.350 -0.003 0.000 0.307 274 T C 1.527 176.270 174.700 0.072 0.000 1.065 274 T CA -0.451 61.739 62.100 0.149 0.000 1.105 274 T CB 0.971 69.874 68.868 0.058 0.000 0.979 274 T HN 0.435 nan 8.240 nan 0.000 0.544 275 L N 0.774 121.991 121.223 -0.009 0.000 2.043 275 L HA -0.163 4.175 4.340 -0.003 0.000 0.212 275 L C 2.711 179.528 176.870 -0.088 0.000 1.075 275 L CA 1.984 56.671 54.840 -0.254 0.000 0.752 275 L CB -0.493 41.401 42.059 -0.275 0.000 0.891 275 L HN 0.799 nan 8.230 nan 0.000 0.432 276 E N -0.041 120.143 120.200 -0.028 0.000 2.077 276 E HA -0.200 4.149 4.350 -0.003 0.000 0.193 276 E C 2.135 178.759 176.600 0.041 0.000 0.989 276 E CA 1.420 57.833 56.400 0.021 0.000 0.800 276 E CB -0.398 29.295 29.700 -0.011 0.000 0.746 276 E HN 0.572 nan 8.360 nan 0.000 0.452 277 A N 0.547 123.370 122.820 0.005 0.000 1.883 277 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 277 A C 2.499 180.061 177.584 -0.036 0.000 1.186 277 A CA 1.757 53.782 52.037 -0.021 0.000 0.624 277 A CB -0.925 18.048 19.000 -0.044 0.000 0.822 277 A HN 0.144 nan 8.150 nan 0.000 0.444 278 V N -1.419 118.469 119.914 -0.042 0.000 2.220 278 V HA -0.308 3.811 4.120 -0.003 0.000 0.246 278 V C 2.324 178.449 176.094 0.052 0.000 1.049 278 V CA 2.264 64.539 62.300 -0.042 0.000 1.003 278 V CB -1.207 30.573 31.823 -0.070 0.000 0.634 278 V HN 0.666 nan 8.190 nan 0.000 0.444 279 Y N 1.284 121.582 120.300 -0.003 0.000 2.096 279 Y HA -0.368 4.180 4.550 -0.003 0.000 0.278 279 Y C 2.609 178.596 175.900 0.145 0.000 1.192 279 Y CA 2.504 60.678 58.100 0.122 0.000 1.143 279 Y CB -0.482 38.010 38.460 0.054 0.000 0.963 279 Y HN 0.409 nan 8.280 nan 0.000 0.505 280 E N 0.077 120.311 120.200 0.057 0.000 2.023 280 E HA -0.224 4.125 4.350 -0.003 0.000 0.196 280 E C 2.194 178.750 176.600 -0.074 0.000 1.003 280 E CA 1.824 58.209 56.400 -0.026 0.000 0.809 280 E CB -0.745 28.962 29.700 0.011 0.000 0.755 280 E HN 0.451 nan 8.360 nan 0.000 0.449 281 A N -0.306 122.476 122.820 -0.064 0.000 2.225 281 A HA -0.068 4.250 4.320 -0.003 0.000 0.215 281 A C 2.111 179.624 177.584 -0.118 0.000 1.164 281 A CA 1.451 53.438 52.037 -0.082 0.000 0.710 281 A CB -0.142 18.803 19.000 -0.091 0.000 0.780 281 A HN 0.222 nan 8.150 nan 0.000 0.473 282 V N -3.063 116.749 119.914 -0.169 0.000 3.048 282 V HA 0.119 4.238 4.120 -0.003 0.000 0.241 282 V C 1.311 177.032 176.094 -0.621 0.000 1.129 282 V CA 1.007 63.080 62.300 -0.378 0.000 1.128 282 V CB -0.392 31.182 31.823 -0.416 0.000 0.849 282 V HN 0.535 nan 8.190 nan 0.000 0.475 283 F N 0.228 119.997 119.950 -0.302 0.000 2.746 283 F HA 0.551 5.076 4.527 -0.003 0.000 0.320 283 F C 1.750 177.406 175.800 -0.239 0.000 1.097 283 F CA 0.522 58.344 58.000 -0.297 0.000 1.195 283 F CB 0.507 39.243 39.000 -0.440 0.000 1.056 283 F HN 0.196 nan 8.300 nan 0.000 0.562 284 G N 0.596 109.352 108.800 -0.073 0.000 2.153 284 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.252 284 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.252 284 G C 0.145 175.024 174.900 -0.035 0.000 0.994 284 G CA -0.075 44.997 45.100 -0.047 0.000 0.698 284 G HN 0.302 nan 8.290 nan 0.000 0.521 285 Q N -0.275 119.487 119.800 -0.063 0.000 2.266 285 Q HA 0.464 4.803 4.340 -0.003 0.000 0.261 285 Q C -2.590 173.463 176.000 0.089 0.000 0.985 285 Q CA -1.784 54.030 55.803 0.019 0.000 0.873 285 Q CB 2.235 31.023 28.738 0.083 0.000 1.306 285 Q HN 0.162 nan 8.270 nan 0.000 0.447 286 P HA 0.192 nan 4.420 nan 0.000 0.277 286 P C -0.604 176.778 177.300 0.136 0.000 1.240 286 P CA -0.264 62.882 63.100 0.077 0.000 0.798 286 P CB 0.810 32.517 31.700 0.011 0.000 0.979 287 K N 2.338 122.801 120.400 0.104 0.000 2.345 287 K HA 0.339 4.657 4.320 -0.003 0.000 0.255 287 K C -0.792 175.807 176.600 -0.002 0.000 0.934 287 K CA -0.682 55.637 56.287 0.054 0.000 0.801 287 K CB 1.461 34.005 32.500 0.074 0.000 1.137 287 K HN 0.303 nan 8.250 nan 0.000 0.424 288 E N 2.096 122.285 120.200 -0.018 0.000 2.194 288 E HA 0.156 4.504 4.350 -0.003 0.000 0.284 288 E C -0.750 175.788 176.600 -0.103 0.000 1.035 288 E CA -0.360 56.013 56.400 -0.044 0.000 0.836 288 E CB 1.035 30.720 29.700 -0.025 0.000 1.070 288 E HN 0.159 nan 8.360 nan 0.000 0.401 289 K N 2.214 122.473 120.400 -0.235 0.000 2.185 289 K HA 0.444 4.762 4.320 -0.003 0.000 0.269 289 K C -1.396 174.740 176.600 -0.772 0.000 0.987 289 K CA -0.745 55.209 56.287 -0.555 0.000 0.865 289 K CB 1.004 33.157 32.500 -0.578 0.000 1.090 289 K HN 0.243 nan 8.250 nan 0.000 0.450 290 V N 6.075 125.264 119.914 -1.209 0.000 2.409 290 V HA 0.386 4.504 4.120 -0.003 0.000 0.291 290 V C -0.918 174.698 176.094 -0.796 0.000 1.020 290 V CA -0.812 61.007 62.300 -0.801 0.000 0.848 290 V CB 0.668 32.096 31.823 -0.658 0.000 0.990 290 V HN 0.650 nan 8.190 nan 0.000 0.430 291 Y N 2.171 122.302 120.300 -0.281 0.000 2.335 291 Y HA 0.536 5.084 4.550 -0.003 0.000 0.323 291 Y C 1.475 177.308 175.900 -0.111 0.000 1.224 291 Y CA -0.032 57.957 58.100 -0.185 0.000 1.241 291 Y CB 0.929 39.315 38.460 -0.124 0.000 1.235 291 Y HN 0.669 nan 8.280 nan 0.000 0.492 292 A N 1.317 124.177 122.820 0.066 0.000 1.869 292 A HA -0.251 4.067 4.320 -0.003 0.000 0.218 292 A C 2.058 179.699 177.584 0.096 0.000 1.203 292 A CA 2.114 54.187 52.037 0.060 0.000 0.638 292 A CB -0.632 18.389 19.000 0.034 0.000 0.831 292 A HN 0.879 nan 8.150 nan 0.000 0.450 293 E N -0.565 119.697 120.200 0.102 0.000 2.200 293 E HA -0.305 4.043 4.350 -0.003 0.000 0.211 293 E C 1.874 178.521 176.600 0.078 0.000 1.048 293 E CA 1.896 58.347 56.400 0.085 0.000 0.851 293 E CB -0.454 29.273 29.700 0.045 0.000 0.747 293 E HN 0.894 nan 8.360 nan 0.000 0.462 294 E N 0.069 120.318 120.200 0.082 0.000 2.112 294 E HA -0.071 4.278 4.350 -0.003 0.000 0.190 294 E C 2.330 178.974 176.600 0.073 0.000 0.979 294 E CA 0.312 56.755 56.400 0.071 0.000 0.814 294 E CB 0.044 29.790 29.700 0.077 0.000 0.762 294 E HN 0.210 nan 8.360 nan 0.000 0.460 295 I N 0.611 121.223 120.570 0.070 0.000 2.142 295 I HA -0.272 3.896 4.170 -0.003 0.000 0.240 295 I C 2.799 178.980 176.117 0.107 0.000 1.078 295 I CA 1.512 62.857 61.300 0.075 0.000 1.343 295 I CB -0.846 37.184 38.000 0.051 0.000 1.046 295 I HN 0.218 nan 8.210 nan 0.000 0.405 296 T N 0.880 115.497 114.554 0.106 0.000 2.570 296 T HA -0.232 4.117 4.350 -0.003 0.000 0.266 296 T C 1.444 176.254 174.700 0.184 0.000 1.071 296 T CA 2.556 64.741 62.100 0.142 0.000 1.172 296 T CB -0.659 68.288 68.868 0.132 0.000 0.864 296 T HN 0.505 nan 8.240 nan 0.000 0.421 297 T N -0.504 114.127 114.554 0.128 0.000 3.667 297 T HA 0.674 5.022 4.350 -0.003 0.000 0.240 297 T C 0.812 175.567 174.700 0.090 0.000 0.919 297 T CA 0.282 62.443 62.100 0.102 0.000 0.928 297 T CB -0.154 68.756 68.868 0.071 0.000 1.151 297 T HN 0.481 nan 8.240 nan 0.000 0.644 298 A N 0.703 123.599 122.820 0.127 0.000 2.010 298 A HA 0.275 4.593 4.320 -0.003 0.000 0.193 298 A C 1.474 179.138 177.584 0.133 0.000 1.659 298 A CA -0.300 51.800 52.037 0.104 0.000 1.175 298 A CB -0.489 18.570 19.000 0.099 0.000 1.301 298 A HN 0.673 nan 8.150 nan 0.000 0.448 299 W N 1.731 123.007 121.300 -0.041 0.000 3.003 299 W HA 0.169 4.827 4.660 -0.003 0.000 0.257 299 W C 0.725 177.191 176.519 -0.089 0.000 1.308 299 W CA 1.164 58.458 57.345 -0.085 0.000 1.529 299 W CB -0.007 29.382 29.460 -0.118 0.000 1.115 299 W HN 0.470 nan 8.180 nan 0.000 0.659 300 E N 0.759 120.918 120.200 -0.069 0.000 2.057 300 E HA -0.090 4.258 4.350 -0.003 0.000 0.191 300 E C 2.173 178.682 176.600 -0.152 0.000 0.959 300 E CA 1.521 57.807 56.400 -0.190 0.000 0.828 300 E CB -0.616 29.090 29.700 0.010 0.000 0.800 300 E HN -0.095 nan 8.360 nan 0.000 0.460 301 T N 0.099 114.618 114.554 -0.059 0.000 2.531 301 T HA -0.202 4.147 4.350 -0.003 0.000 0.261 301 T C 1.253 175.904 174.700 -0.081 0.000 1.141 301 T CA 1.838 63.908 62.100 -0.050 0.000 1.176 301 T CB -0.436 68.422 68.868 -0.017 0.000 0.863 301 T HN 0.487 nan 8.240 nan 0.000 0.424 302 G N -0.536 108.215 108.800 -0.081 0.000 2.718 302 G HA2 0.223 4.181 3.960 -0.003 0.000 0.123 302 G HA3 0.223 4.181 3.960 -0.003 0.000 0.123 302 G C -1.146 173.713 174.900 -0.069 0.000 1.042 302 G CA -0.480 44.564 45.100 -0.093 0.000 1.397 302 G HN 0.359 nan 8.290 nan 0.000 0.611 303 E N 0.756 120.932 120.200 -0.039 0.000 2.202 303 E HA 0.636 4.984 4.350 -0.003 0.000 0.272 303 E C -0.517 176.084 176.600 0.003 0.000 0.951 303 E CA -0.659 55.729 56.400 -0.019 0.000 0.813 303 E CB 1.475 31.163 29.700 -0.021 0.000 1.151 303 E HN 0.378 nan 8.360 nan 0.000 0.398 304 N N 1.606 120.318 118.700 0.019 0.000 2.463 304 N HA -0.082 4.656 4.740 -0.003 0.000 0.243 304 N C 0.423 175.964 175.510 0.052 0.000 1.465 304 N CA 0.201 53.271 53.050 0.034 0.000 2.304 304 N CB -0.075 38.436 38.487 0.041 0.000 1.407 304 N HN 0.272 nan 8.380 nan 0.000 0.935 305 L N 2.307 123.560 121.223 0.050 0.000 2.201 305 L HA 0.053 4.391 4.340 -0.003 0.000 0.212 305 L C 1.979 178.884 176.870 0.059 0.000 1.105 305 L CA 1.599 56.480 54.840 0.068 0.000 0.775 305 L CB -0.305 41.788 42.059 0.058 0.000 0.913 305 L HN 0.182 nan 8.230 nan 0.000 0.440 306 E N -1.156 119.066 120.200 0.036 0.000 2.268 306 E HA -0.138 4.210 4.350 -0.003 0.000 0.195 306 E C 2.140 178.782 176.600 0.070 0.000 0.995 306 E CA 0.333 56.752 56.400 0.031 0.000 0.836 306 E CB 0.030 29.733 29.700 0.004 0.000 0.763 306 E HN 0.338 nan 8.360 nan 0.000 0.491 307 R N 0.401 120.943 120.500 0.070 0.000 2.064 307 R HA 0.008 4.346 4.340 -0.003 0.000 0.221 307 R C 2.393 178.762 176.300 0.117 0.000 1.136 307 R CA 0.665 56.813 56.100 0.080 0.000 0.980 307 R CB -0.379 29.953 30.300 0.054 0.000 0.876 307 R HN 0.080 nan 8.270 nan 0.000 0.437 308 V N 1.480 121.464 119.914 0.116 0.000 2.490 308 V HA -0.218 3.900 4.120 -0.003 0.000 0.250 308 V C 2.503 178.688 176.094 0.152 0.000 1.061 308 V CA 1.868 64.263 62.300 0.159 0.000 1.064 308 V CB -0.775 31.123 31.823 0.125 0.000 0.670 308 V HN 0.330 nan 8.190 nan 0.000 0.461 309 A N 0.063 122.961 122.820 0.131 0.000 1.873 309 A HA -0.220 4.098 4.320 -0.003 0.000 0.215 309 A C 2.422 180.112 177.584 0.176 0.000 1.186 309 A CA 1.888 54.015 52.037 0.151 0.000 0.616 309 A CB -0.532 18.567 19.000 0.166 0.000 0.823 309 A HN 0.470 nan 8.150 nan 0.000 0.442 310 R N -1.704 118.916 120.500 0.200 0.000 2.082 310 R HA -0.225 4.114 4.340 -0.003 0.000 0.234 310 R C 2.137 178.447 176.300 0.017 0.000 1.136 310 R CA 2.166 58.344 56.100 0.130 0.000 0.935 310 R CB -0.672 29.714 30.300 0.143 0.000 0.842 310 R HN 0.582 nan 8.270 nan 0.000 0.430 311 Y N 1.088 121.361 120.300 -0.045 0.000 2.193 311 Y HA -0.263 4.285 4.550 -0.003 0.000 0.285 311 Y C 2.528 178.366 175.900 -0.104 0.000 1.166 311 Y CA 1.944 59.990 58.100 -0.089 0.000 1.181 311 Y CB -0.771 37.639 38.460 -0.084 0.000 0.976 311 Y HN 0.145 nan 8.280 nan 0.000 0.520 312 S N -0.025 115.487 115.700 -0.314 0.000 2.338 312 S HA -0.226 4.243 4.470 -0.003 0.000 0.218 312 S C 2.241 176.649 174.600 -0.318 0.000 1.032 312 S CA 1.559 59.528 58.200 -0.385 0.000 0.999 312 S CB -0.701 62.406 63.200 -0.156 0.000 0.905 312 S HN 0.642 nan 8.310 nan 0.000 0.439 313 M N 1.435 120.887 119.600 -0.247 0.000 2.089 313 M HA -0.193 4.285 4.480 -0.003 0.000 0.257 313 M C 1.842 177.939 176.300 -0.339 0.000 1.071 313 M CA 2.084 57.179 55.300 -0.342 0.000 1.096 313 M CB -1.175 31.045 32.600 -0.634 0.000 1.330 313 M HN 0.475 nan 8.290 nan 0.000 0.403 314 E N -0.067 119.938 120.200 -0.324 0.000 2.031 314 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 314 E C 1.685 178.100 176.600 -0.309 0.000 0.994 314 E CA 1.542 57.761 56.400 -0.302 0.000 0.800 314 E CB -0.283 29.268 29.700 -0.249 0.000 0.752 314 E HN 0.527 nan 8.360 nan 0.000 0.447 315 D N 0.417 120.594 120.400 -0.372 0.000 2.191 315 D HA -0.233 4.405 4.640 -0.003 0.000 0.190 315 D C 1.762 177.930 176.300 -0.220 0.000 1.007 315 D CA 1.935 55.724 54.000 -0.352 0.000 0.865 315 D CB -0.174 40.334 40.800 -0.486 0.000 0.929 315 D HN 0.231 nan 8.370 nan 0.000 0.447 316 A N -0.396 122.312 122.820 -0.186 0.000 2.016 316 A HA -0.083 4.235 4.320 -0.003 0.000 0.217 316 A C 2.012 179.571 177.584 -0.042 0.000 1.162 316 A CA 0.879 52.871 52.037 -0.076 0.000 0.662 316 A CB -0.164 18.808 19.000 -0.048 0.000 0.812 316 A HN -0.004 nan 8.150 nan 0.000 0.450 317 K N 0.098 120.422 120.400 -0.127 0.000 2.155 317 K HA -0.007 4.311 4.320 -0.003 0.000 0.203 317 K C 1.846 178.401 176.600 -0.076 0.000 1.052 317 K CA 1.190 57.420 56.287 -0.095 0.000 0.948 317 K CB -0.227 32.163 32.500 -0.183 0.000 0.728 317 K HN 0.302 nan 8.250 nan 0.000 0.448 318 V N 0.732 120.531 119.914 -0.190 0.000 2.283 318 V HA -0.197 3.921 4.120 -0.003 0.000 0.243 318 V C 2.215 178.307 176.094 -0.004 0.000 1.039 318 V CA 2.084 64.238 62.300 -0.243 0.000 1.016 318 V CB -0.623 30.938 31.823 -0.436 0.000 0.650 318 V HN 0.342 nan 8.190 nan 0.000 0.449 319 T N -0.845 113.713 114.554 0.006 0.000 2.699 319 T HA -0.298 4.051 4.350 -0.003 0.000 0.268 319 T C 1.704 176.524 174.700 0.200 0.000 1.036 319 T CA 2.396 64.557 62.100 0.102 0.000 1.147 319 T CB -0.448 68.474 68.868 0.089 0.000 0.862 319 T HN 0.594 nan 8.240 nan 0.000 0.446 320 Y N 1.793 122.139 120.300 0.077 0.000 2.145 320 Y HA -0.194 4.354 4.550 -0.003 0.000 0.286 320 Y C 2.484 178.457 175.900 0.122 0.000 1.145 320 Y CA 1.654 59.817 58.100 0.105 0.000 1.148 320 Y CB -0.081 38.419 38.460 0.068 0.000 0.981 320 Y HN 0.313 nan 8.280 nan 0.000 0.507 321 E N 0.339 120.581 120.200 0.070 0.000 2.038 321 E HA -0.267 4.081 4.350 -0.003 0.000 0.195 321 E C 2.153 178.855 176.600 0.169 0.000 1.000 321 E CA 1.764 58.167 56.400 0.006 0.000 0.803 321 E CB -0.471 29.191 29.700 -0.064 0.000 0.750 321 E HN 0.490 nan 8.360 nan 0.000 0.448 322 L N 0.843 122.267 121.223 0.335 0.000 2.129 322 L HA -0.179 4.159 4.340 -0.003 0.000 0.212 322 L C 2.565 179.706 176.870 0.451 0.000 1.087 322 L CA 1.277 56.433 54.840 0.526 0.000 0.757 322 L CB -0.777 41.556 42.059 0.457 0.000 0.896 322 L HN 0.258 nan 8.230 nan 0.000 0.434 323 G N 0.131 109.086 108.800 0.257 0.000 2.459 323 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.217 323 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.217 323 G C 1.626 176.543 174.900 0.028 0.000 1.183 323 G CA 0.758 45.980 45.100 0.202 0.000 0.776 323 G HN 0.344 nan 8.290 nan 0.000 0.552 324 K N 0.091 120.417 120.400 -0.124 0.000 2.280 324 K HA -0.012 4.306 4.320 -0.003 0.000 0.202 324 K C 2.322 178.887 176.600 -0.059 0.000 1.047 324 K CA 0.811 57.011 56.287 -0.145 0.000 0.942 324 K CB 0.031 32.408 32.500 -0.205 0.000 0.739 324 K HN 0.177 nan 8.250 nan 0.000 0.457 325 E N 0.202 120.414 120.200 0.020 0.000 2.033 325 E HA -0.061 4.288 4.350 -0.003 0.000 0.189 325 E C 1.549 177.958 176.600 -0.318 0.000 0.979 325 E CA 1.254 57.558 56.400 -0.159 0.000 0.802 325 E CB 0.048 29.591 29.700 -0.263 0.000 0.763 325 E HN 0.260 nan 8.360 nan 0.000 0.449 326 F N -0.072 119.932 119.950 0.090 0.000 2.746 326 F HA 0.155 4.680 4.527 -0.003 0.000 0.297 326 F C 2.150 178.008 175.800 0.097 0.000 1.113 326 F CA -0.082 57.999 58.000 0.134 0.000 1.367 326 F CB -0.045 39.096 39.000 0.235 0.000 1.111 326 F HN -0.031 nan 8.300 nan 0.000 0.590 327 L N 0.752 121.962 121.223 -0.022 0.000 2.072 327 L HA -0.008 4.330 4.340 -0.003 0.000 0.205 327 L C -0.631 176.056 176.870 -0.306 0.000 1.079 327 L CA 1.243 55.796 54.840 -0.479 0.000 0.752 327 L CB -1.145 40.393 42.059 -0.867 0.000 0.906 327 L HN -0.052 nan 8.230 nan 0.000 0.436 328 P HA -0.263 nan 4.420 nan 0.000 0.216 328 P C 1.535 178.479 177.300 -0.592 0.000 1.157 328 P CA 1.669 64.457 63.100 -0.521 0.000 0.880 328 P CB -0.005 31.290 31.700 -0.675 0.000 0.791 329 M N -0.429 118.936 119.600 -0.392 0.000 2.098 329 M HA -0.105 4.374 4.480 -0.003 0.000 0.262 329 M C 1.733 178.012 176.300 -0.035 0.000 1.072 329 M CA 1.837 57.055 55.300 -0.137 0.000 1.133 329 M CB -1.181 31.469 32.600 0.084 0.000 1.344 329 M HN -0.247 nan 8.290 nan 0.000 0.414 330 E N 0.141 120.362 120.200 0.036 0.000 2.267 330 E HA -0.124 4.224 4.350 -0.003 0.000 0.197 330 E C 1.917 178.539 176.600 0.037 0.000 0.998 330 E CA 1.301 57.758 56.400 0.095 0.000 0.830 330 E CB -0.484 29.373 29.700 0.261 0.000 0.751 330 E HN 0.653 nan 8.360 nan 0.000 0.491 331 A N 0.716 123.503 122.820 -0.054 0.000 2.016 331 A HA -0.102 4.216 4.320 -0.003 0.000 0.217 331 A C 2.023 179.576 177.584 -0.050 0.000 1.162 331 A CA 0.696 52.692 52.037 -0.069 0.000 0.662 331 A CB 0.048 18.962 19.000 -0.144 0.000 0.812 331 A HN 0.022 nan 8.150 nan 0.000 0.450 332 Q N -0.307 119.454 119.800 -0.065 0.000 2.269 332 Q HA 0.138 4.477 4.340 -0.003 0.000 0.201 332 Q C 2.015 178.027 176.000 0.020 0.000 0.946 332 Q CA 0.595 56.386 55.803 -0.019 0.000 0.877 332 Q CB -0.414 28.322 28.738 -0.003 0.000 0.963 332 Q HN 0.674 nan 8.270 nan 0.000 0.472 333 L N 0.479 121.718 121.223 0.025 0.000 2.046 333 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 333 L C 2.221 179.121 176.870 0.049 0.000 1.077 333 L CA 0.997 55.861 54.840 0.041 0.000 0.747 333 L CB -0.330 41.757 42.059 0.047 0.000 0.896 333 L HN 0.140 nan 8.230 nan 0.000 0.432 334 S N -0.364 115.360 115.700 0.041 0.000 2.404 334 S HA -0.288 4.180 4.470 -0.003 0.000 0.216 334 S C 1.918 176.541 174.600 0.039 0.000 1.039 334 S CA 1.333 59.555 58.200 0.037 0.000 1.062 334 S CB -0.549 62.669 63.200 0.030 0.000 1.046 334 S HN 0.338 nan 8.310 nan 0.000 0.415 335 R N 0.838 121.355 120.500 0.029 0.000 2.228 335 R HA -0.180 4.158 4.340 -0.003 0.000 0.259 335 R C 2.178 178.516 176.300 0.063 0.000 1.183 335 R CA 1.335 57.455 56.100 0.033 0.000 1.002 335 R CB -0.489 29.824 30.300 0.022 0.000 0.879 335 R HN 0.446 nan 8.270 nan 0.000 0.467 336 L N 0.043 121.316 121.223 0.083 0.000 2.095 336 L HA -0.105 4.233 4.340 -0.003 0.000 0.204 336 L C 1.890 178.907 176.870 0.244 0.000 1.080 336 L CA 0.747 55.671 54.840 0.140 0.000 0.759 336 L CB -0.018 42.098 42.059 0.095 0.000 0.914 336 L HN 0.195 nan 8.230 nan 0.000 0.439 337 I N -0.179 120.510 120.570 0.198 0.000 2.716 337 I HA 0.075 4.244 4.170 -0.003 0.000 0.259 337 I C 1.709 177.924 176.117 0.163 0.000 1.172 337 I CA 1.253 62.713 61.300 0.267 0.000 1.478 337 I CB -1.428 36.689 38.000 0.195 0.000 1.104 337 I HN 0.425 nan 8.210 nan 0.000 0.439 338 G N 1.047 109.887 108.800 0.067 0.000 2.132 338 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.228 338 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.228 338 G C 0.162 175.010 174.900 -0.087 0.000 1.000 338 G CA -0.083 45.015 45.100 -0.003 0.000 0.693 338 G HN 0.352 nan 8.290 nan 0.000 0.515 339 Q N -0.094 119.633 119.800 -0.123 0.000 2.496 339 Q HA 0.684 5.023 4.340 -0.003 0.000 0.286 339 Q C 0.686 176.621 176.000 -0.107 0.000 1.103 339 Q CA -0.009 55.651 55.803 -0.237 0.000 0.813 339 Q CB 1.481 29.904 28.738 -0.526 0.000 1.444 339 Q HN 0.806 nan 8.270 nan 0.000 0.443 340 S N -0.052 115.601 115.700 -0.078 0.000 2.566 340 S HA -0.016 4.452 4.470 -0.003 0.000 0.280 340 S C 1.061 175.723 174.600 0.104 0.000 1.343 340 S CA -0.335 57.895 58.200 0.050 0.000 1.036 340 S CB 0.336 63.607 63.200 0.118 0.000 0.866 340 S HN 0.625 nan 8.310 nan 0.000 0.526 341 L N 1.661 122.972 121.223 0.147 0.000 2.217 341 L HA 0.175 4.513 4.340 -0.003 0.000 0.211 341 L C 1.813 178.815 176.870 0.220 0.000 1.107 341 L CA 1.197 56.133 54.840 0.160 0.000 0.783 341 L CB -1.158 40.989 42.059 0.146 0.000 0.919 341 L HN 0.917 nan 8.230 nan 0.000 0.442 342 W N 0.699 122.055 121.300 0.093 0.000 2.355 342 W HA -0.210 4.448 4.660 -0.003 0.000 0.309 342 W C 2.280 178.835 176.519 0.060 0.000 1.206 342 W CA 2.011 59.411 57.345 0.091 0.000 1.284 342 W CB -0.076 29.436 29.460 0.086 0.000 1.145 342 W HN 0.242 nan 8.180 nan 0.000 0.502 343 D N -0.376 120.267 120.400 0.405 0.000 2.077 343 D HA -0.200 4.439 4.640 -0.003 0.000 0.197 343 D C 2.225 178.572 176.300 0.079 0.000 0.983 343 D CA 2.366 56.530 54.000 0.274 0.000 0.841 343 D CB -0.508 40.397 40.800 0.175 0.000 0.992 343 D HN 0.026 nan 8.370 nan 0.000 0.450 344 V N 1.668 121.622 119.914 0.067 0.000 2.317 344 V HA -0.323 3.795 4.120 -0.003 0.000 0.251 344 V C 2.680 178.787 176.094 0.022 0.000 1.065 344 V CA 2.349 64.684 62.300 0.059 0.000 1.049 344 V CB -0.911 30.948 31.823 0.060 0.000 0.651 344 V HN 0.297 nan 8.190 nan 0.000 0.450 345 S N 0.520 116.218 115.700 -0.003 0.000 2.399 345 S HA -0.192 4.277 4.470 -0.003 0.000 0.231 345 S C 1.746 176.227 174.600 -0.199 0.000 1.022 345 S CA 1.244 59.401 58.200 -0.072 0.000 0.983 345 S CB -0.416 62.731 63.200 -0.088 0.000 0.803 345 S HN 0.679 nan 8.310 nan 0.000 0.480 346 R N 0.800 121.153 120.500 -0.245 0.000 2.515 346 R HA 0.390 4.728 4.340 -0.003 0.000 0.294 346 R C 0.004 176.235 176.300 -0.116 0.000 1.021 346 R CA -0.064 55.878 56.100 -0.263 0.000 1.081 346 R CB 0.423 30.454 30.300 -0.448 0.000 1.263 346 R HN 0.313 nan 8.270 nan 0.000 0.557 347 S N 0.405 116.078 115.700 -0.046 0.000 2.578 347 S HA 0.377 4.845 4.470 -0.003 0.000 0.301 347 S C 0.024 174.618 174.600 -0.009 0.000 1.091 347 S CA -0.660 57.555 58.200 0.025 0.000 1.032 347 S CB 1.397 64.674 63.200 0.129 0.000 1.064 347 S HN 0.293 nan 8.310 nan 0.000 0.508 348 S N 1.902 117.589 115.700 -0.022 0.000 2.652 348 S HA 0.273 4.741 4.470 -0.003 0.000 0.270 348 S C 1.553 176.112 174.600 -0.070 0.000 1.243 348 S CA 0.177 58.332 58.200 -0.075 0.000 0.999 348 S CB 0.662 63.779 63.200 -0.138 0.000 0.973 348 S HN 0.906 nan 8.310 nan 0.000 0.544 349 T N -0.583 113.918 114.554 -0.088 0.000 2.759 349 T HA -0.032 4.316 4.350 -0.003 0.000 0.269 349 T C 2.039 176.680 174.700 -0.099 0.000 1.042 349 T CA 1.360 63.413 62.100 -0.079 0.000 1.140 349 T CB -1.545 67.281 68.868 -0.070 0.000 0.864 349 T HN 0.895 nan 8.240 nan 0.000 0.455 350 G N 2.243 110.928 108.800 -0.191 0.000 2.476 350 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.218 350 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.218 350 G C 1.729 176.674 174.900 0.074 0.000 1.164 350 G CA 0.920 45.929 45.100 -0.151 0.000 0.768 350 G HN 0.512 nan 8.290 nan 0.000 0.560 351 N N 0.387 119.093 118.700 0.009 0.000 2.270 351 N HA 0.029 4.767 4.740 -0.003 0.000 0.181 351 N C 2.278 177.888 175.510 0.167 0.000 1.016 351 N CA 0.385 53.497 53.050 0.104 0.000 0.870 351 N CB -0.253 38.320 38.487 0.144 0.000 0.979 351 N HN 0.263 nan 8.380 nan 0.000 0.431 352 L N 0.621 121.929 121.223 0.142 0.000 2.127 352 L HA -0.103 4.235 4.340 -0.003 0.000 0.211 352 L C 2.025 178.936 176.870 0.068 0.000 1.089 352 L CA 0.924 55.863 54.840 0.164 0.000 0.757 352 L CB -0.380 41.708 42.059 0.048 0.000 0.899 352 L HN -0.003 nan 8.230 nan 0.000 0.434 353 V N -0.563 119.282 119.914 -0.117 0.000 2.591 353 V HA -0.180 3.939 4.120 -0.003 0.000 0.249 353 V C 2.344 178.261 176.094 -0.295 0.000 1.053 353 V CA 1.341 63.395 62.300 -0.410 0.000 1.068 353 V CB -0.154 31.162 31.823 -0.845 0.000 0.689 353 V HN 0.351 nan 8.190 nan 0.000 0.462 354 E N -0.515 119.630 120.200 -0.092 0.000 2.204 354 E HA -0.203 4.145 4.350 -0.003 0.000 0.194 354 E C 1.878 178.503 176.600 0.042 0.000 0.989 354 E CA 1.479 57.904 56.400 0.042 0.000 0.824 354 E CB -0.226 29.533 29.700 0.098 0.000 0.756 354 E HN 0.715 nan 8.360 nan 0.000 0.477 355 W N -1.167 120.224 121.300 0.152 0.000 2.576 355 W HA 0.062 4.720 4.660 -0.003 0.000 0.270 355 W C 1.691 178.302 176.519 0.154 0.000 1.255 355 W CA -0.111 57.327 57.345 0.156 0.000 1.314 355 W CB -0.141 29.400 29.460 0.134 0.000 1.101 355 W HN 0.082 nan 8.180 nan 0.000 0.595 356 F N 0.791 120.845 119.950 0.174 0.000 2.060 356 F HA -0.157 4.369 4.527 -0.003 0.000 0.295 356 F C 2.094 177.914 175.800 0.034 0.000 1.120 356 F CA 1.796 59.835 58.000 0.066 0.000 1.205 356 F CB -0.733 38.238 39.000 -0.048 0.000 0.986 356 F HN -0.307 nan 8.300 nan 0.000 0.470 357 L N -0.219 121.066 121.223 0.103 0.000 2.127 357 L HA -0.251 4.087 4.340 -0.003 0.000 0.211 357 L C 2.455 179.387 176.870 0.105 0.000 1.089 357 L CA 0.958 55.728 54.840 -0.116 0.000 0.757 357 L CB -0.818 40.901 42.059 -0.567 0.000 0.899 357 L HN 0.262 nan 8.230 nan 0.000 0.434 358 L N -0.410 120.981 121.223 0.281 0.000 2.109 358 L HA -0.170 4.169 4.340 -0.003 0.000 0.207 358 L C 2.895 179.963 176.870 0.330 0.000 1.086 358 L CA 1.095 56.181 54.840 0.409 0.000 0.760 358 L CB -0.333 41.947 42.059 0.368 0.000 0.910 358 L HN 0.290 nan 8.230 nan 0.000 0.437 359 R N 0.056 120.691 120.500 0.225 0.000 2.062 359 R HA -0.122 4.216 4.340 -0.003 0.000 0.229 359 R C 2.248 178.618 176.300 0.117 0.000 1.128 359 R CA 0.930 57.120 56.100 0.149 0.000 0.960 359 R CB 0.094 30.416 30.300 0.037 0.000 0.855 359 R HN 0.066 nan 8.270 nan 0.000 0.432 360 K N 0.472 120.868 120.400 -0.006 0.000 2.209 360 K HA -0.052 4.266 4.320 -0.003 0.000 0.204 360 K C 1.879 178.637 176.600 0.264 0.000 1.048 360 K CA 1.167 57.465 56.287 0.017 0.000 0.940 360 K CB -0.150 32.243 32.500 -0.178 0.000 0.729 360 K HN 0.292 nan 8.250 nan 0.000 0.451 361 A N 0.355 123.381 122.820 0.344 0.000 1.873 361 A HA -0.196 4.122 4.320 -0.003 0.000 0.215 361 A C 2.147 179.854 177.584 0.205 0.000 1.186 361 A CA 1.206 53.408 52.037 0.274 0.000 0.616 361 A CB -0.750 18.477 19.000 0.378 0.000 0.823 361 A HN 0.331 nan 8.150 nan 0.000 0.442 362 Y N 1.145 121.541 120.300 0.160 0.000 2.128 362 Y HA -0.247 4.302 4.550 -0.003 0.000 0.284 362 Y C 2.302 178.257 175.900 0.092 0.000 1.154 362 Y CA 2.280 60.464 58.100 0.139 0.000 1.149 362 Y CB -0.393 38.158 38.460 0.151 0.000 0.976 362 Y HN 0.512 nan 8.280 nan 0.000 0.505 363 E N -0.055 120.196 120.200 0.086 0.000 2.023 363 E HA -0.253 4.095 4.350 -0.003 0.000 0.196 363 E C 2.071 178.640 176.600 -0.052 0.000 1.003 363 E CA 1.624 58.021 56.400 -0.005 0.000 0.809 363 E CB -0.350 29.381 29.700 0.052 0.000 0.755 363 E HN 0.436 nan 8.360 nan 0.000 0.449 364 R N 0.856 121.373 120.500 0.029 0.000 2.346 364 R HA -0.021 4.318 4.340 -0.003 0.000 0.199 364 R C 0.398 176.675 176.300 -0.038 0.000 1.015 364 R CA 0.318 56.438 56.100 0.033 0.000 1.058 364 R CB -0.356 30.043 30.300 0.165 0.000 0.921 364 R HN 0.168 nan 8.270 nan 0.000 0.475 365 N N 1.385 120.025 118.700 -0.100 0.000 2.708 365 N HA -0.193 4.546 4.740 -0.003 0.000 0.249 365 N C -1.218 174.227 175.510 -0.110 0.000 1.097 365 N CA 0.729 53.699 53.050 -0.134 0.000 0.710 365 N CB -0.598 37.805 38.487 -0.140 0.000 1.032 365 N HN 0.260 nan 8.380 nan 0.000 0.551 366 E N 0.381 120.526 120.200 -0.091 0.000 2.200 366 E HA 0.159 4.507 4.350 -0.003 0.000 0.283 366 E C -0.022 176.552 176.600 -0.044 0.000 1.015 366 E CA -0.882 55.446 56.400 -0.120 0.000 0.819 366 E CB 1.036 30.545 29.700 -0.318 0.000 1.081 366 E HN 0.304 nan 8.360 nan 0.000 0.397 367 L N 2.837 124.026 121.223 -0.057 0.000 2.410 367 L HA 0.162 4.500 4.340 -0.003 0.000 0.273 367 L C -0.279 176.633 176.870 0.071 0.000 1.152 367 L CA 0.126 54.902 54.840 -0.106 0.000 0.855 367 L CB 0.551 42.412 42.059 -0.330 0.000 1.129 367 L HN 0.513 nan 8.230 nan 0.000 0.463 368 A N 7.989 130.847 122.820 0.064 0.000 2.363 368 A HA 0.648 4.966 4.320 -0.003 0.000 0.270 368 A C -2.313 175.242 177.584 -0.049 0.000 1.121 368 A CA -1.211 50.793 52.037 -0.055 0.000 0.800 368 A CB -0.429 18.579 19.000 0.013 0.000 1.052 368 A HN 0.697 nan 8.150 nan 0.000 0.493 369 P HA 0.146 nan 4.420 nan 0.000 0.275 369 P C -0.670 176.617 177.300 -0.021 0.000 1.266 369 P CA -0.515 62.633 63.100 0.080 0.000 0.793 369 P CB 0.635 32.258 31.700 -0.128 0.000 1.074 370 N N -0.299 118.455 118.700 0.091 0.000 2.476 370 N HA 0.227 4.965 4.740 -0.003 0.000 0.276 370 N C 0.169 175.657 175.510 -0.037 0.000 1.204 370 N CA -0.538 52.521 53.050 0.016 0.000 0.974 370 N CB 0.694 39.249 38.487 0.114 0.000 1.204 370 N HN 0.293 nan 8.380 nan 0.000 0.543 371 K N 1.109 121.474 120.400 -0.058 0.000 2.219 371 K HA 0.210 4.528 4.320 -0.003 0.000 0.258 371 K C -1.938 174.629 176.600 -0.055 0.000 1.008 371 K CA -0.950 55.291 56.287 -0.075 0.000 0.928 371 K CB 0.033 32.486 32.500 -0.078 0.000 0.983 371 K HN 0.434 nan 8.250 nan 0.000 0.484 372 P HA 0.024 nan 4.420 nan 0.000 0.275 372 P C -1.305 175.950 177.300 -0.075 0.000 1.228 372 P CA -0.393 62.647 63.100 -0.101 0.000 0.786 372 P CB 0.617 32.207 31.700 -0.184 0.000 0.927 373 D N 0.761 121.127 120.400 -0.056 0.000 2.255 373 D HA 0.034 4.672 4.640 -0.003 0.000 0.249 373 D C 1.100 177.367 176.300 -0.055 0.000 1.078 373 D CA -0.525 53.448 54.000 -0.046 0.000 0.896 373 D CB 0.612 41.391 40.800 -0.036 0.000 1.194 373 D HN 0.172 nan 8.370 nan 0.000 0.429 374 E N 1.894 122.066 120.200 -0.048 0.000 2.196 374 E HA -0.393 3.955 4.350 -0.003 0.000 0.222 374 E C 1.525 178.097 176.600 -0.047 0.000 1.072 374 E CA 1.738 58.110 56.400 -0.046 0.000 0.902 374 E CB -0.354 29.326 29.700 -0.033 0.000 0.780 374 E HN 0.773 nan 8.360 nan 0.000 0.467 375 K N 0.575 120.952 120.400 -0.039 0.000 2.020 375 K HA -0.269 4.050 4.320 -0.003 0.000 0.212 375 K C 2.199 178.773 176.600 -0.044 0.000 1.050 375 K CA 2.045 58.312 56.287 -0.034 0.000 0.929 375 K CB -0.113 32.371 32.500 -0.026 0.000 0.714 375 K HN -0.023 nan 8.250 nan 0.000 0.443 376 E N 1.133 121.300 120.200 -0.055 0.000 2.028 376 E HA -0.172 4.176 4.350 -0.003 0.000 0.191 376 E C 2.028 178.556 176.600 -0.120 0.000 0.988 376 E CA 1.262 57.616 56.400 -0.077 0.000 0.799 376 E CB -0.511 29.142 29.700 -0.079 0.000 0.755 376 E HN 0.397 nan 8.360 nan 0.000 0.447 377 L N -0.031 121.114 121.223 -0.130 0.000 2.010 377 L HA -0.320 4.019 4.340 -0.003 0.000 0.219 377 L C 2.337 179.131 176.870 -0.127 0.000 1.077 377 L CA 2.121 56.865 54.840 -0.161 0.000 0.773 377 L CB -0.678 41.306 42.059 -0.125 0.000 0.892 377 L HN 0.362 nan 8.230 nan 0.000 0.436 378 A N -0.235 122.538 122.820 -0.079 0.000 1.877 378 A HA -0.292 4.026 4.320 -0.003 0.000 0.216 378 A C 2.352 179.909 177.584 -0.045 0.000 1.186 378 A CA 1.848 53.854 52.037 -0.051 0.000 0.620 378 A CB -0.744 18.237 19.000 -0.032 0.000 0.822 378 A HN 0.543 nan 8.150 nan 0.000 0.443 379 R N -0.323 120.150 120.500 -0.046 0.000 2.133 379 R HA -0.199 4.140 4.340 -0.003 0.000 0.247 379 R C 2.302 178.587 176.300 -0.025 0.000 1.151 379 R CA 1.919 58.003 56.100 -0.026 0.000 0.971 379 R CB -0.244 30.042 30.300 -0.023 0.000 0.866 379 R HN 0.561 nan 8.270 nan 0.000 0.447 380 R N -0.382 120.065 120.500 -0.087 0.000 2.090 380 R HA -0.030 4.309 4.340 -0.003 0.000 0.228 380 R C 2.371 178.657 176.300 -0.022 0.000 1.110 380 R CA 1.377 57.417 56.100 -0.099 0.000 0.973 380 R CB -0.139 29.920 30.300 -0.402 0.000 0.869 380 R HN 0.242 nan 8.270 nan 0.000 0.440 381 R N 0.737 121.216 120.500 -0.036 0.000 2.189 381 R HA -0.107 4.231 4.340 -0.003 0.000 0.223 381 R C 1.983 178.306 176.300 0.038 0.000 1.092 381 R CA 1.006 57.110 56.100 0.007 0.000 0.989 381 R CB -0.048 30.249 30.300 -0.004 0.000 0.876 381 R HN 0.380 nan 8.270 nan 0.000 0.457 382 Q N 0.409 120.231 119.800 0.037 0.000 2.364 382 Q HA 0.019 4.357 4.340 -0.003 0.000 0.207 382 Q C 0.397 176.450 176.000 0.089 0.000 0.970 382 Q CA 0.231 56.067 55.803 0.055 0.000 0.888 382 Q CB 0.126 28.889 28.738 0.042 0.000 0.951 382 Q HN 0.152 nan 8.270 nan 0.000 0.469 383 S N 0.736 116.496 115.700 0.100 0.000 2.540 383 S HA -0.105 4.364 4.470 -0.003 0.000 0.272 383 S C -0.409 174.296 174.600 0.174 0.000 1.357 383 S CA 0.034 58.315 58.200 0.134 0.000 1.011 383 S CB 0.102 63.379 63.200 0.128 0.000 0.852 383 S HN 0.285 nan 8.310 nan 0.000 0.535 384 Y N 1.052 121.388 120.300 0.060 0.000 2.331 384 Y HA 0.427 4.976 4.550 -0.003 0.000 0.338 384 Y C -0.400 175.543 175.900 0.071 0.000 0.992 384 Y CA -0.976 57.158 58.100 0.057 0.000 1.121 384 Y CB 0.698 39.185 38.460 0.045 0.000 1.184 384 Y HN 0.603 nan 8.280 nan 0.000 0.469 385 E N 3.799 123.676 120.200 -0.538 0.000 2.133 385 E HA 0.535 4.884 4.350 -0.003 0.000 0.274 385 E C -0.627 175.446 176.600 -0.878 0.000 0.930 385 E CA -0.619 55.461 56.400 -0.532 0.000 0.770 385 E CB 1.379 30.988 29.700 -0.152 0.000 1.104 385 E HN 0.892 nan 8.360 nan 0.000 0.403 386 G N 2.718 111.051 108.800 -0.778 0.000 3.764 386 G HA2 0.428 4.386 3.960 -0.003 0.000 0.333 386 G HA3 0.428 4.386 3.960 -0.003 0.000 0.333 386 G C 0.224 175.084 174.900 -0.067 0.000 1.551 386 G CA -0.624 44.241 45.100 -0.392 0.000 0.995 386 G HN 0.569 nan 8.290 nan 0.000 0.485 387 G N 0.365 109.169 108.800 0.007 0.000 2.647 387 G HA2 0.296 4.255 3.960 -0.003 0.000 0.234 387 G HA3 0.296 4.255 3.960 -0.003 0.000 0.234 387 G C -0.746 174.260 174.900 0.177 0.000 1.252 387 G CA -0.227 44.936 45.100 0.105 0.000 0.846 387 G HN 0.598 nan 8.290 nan 0.000 0.589 388 Y N 1.033 121.374 120.300 0.068 0.000 2.373 388 Y HA 0.436 4.984 4.550 -0.003 0.000 0.327 388 Y C -0.799 175.142 175.900 0.068 0.000 1.036 388 Y CA -0.954 57.188 58.100 0.069 0.000 1.265 388 Y CB 1.571 40.067 38.460 0.061 0.000 1.108 388 Y HN 0.327 nan 8.280 nan 0.000 0.471 389 V N 6.658 126.822 119.914 0.416 0.000 2.357 389 V HA 0.199 4.318 4.120 -0.003 0.000 0.281 389 V C -0.030 176.235 176.094 0.285 0.000 1.015 389 V CA -1.099 61.362 62.300 0.269 0.000 0.827 389 V CB 1.294 33.272 31.823 0.258 0.000 1.018 389 V HN 0.654 nan 8.190 nan 0.000 0.432 390 K N 3.056 123.584 120.400 0.213 0.000 2.518 390 K HA 0.035 4.353 4.320 -0.003 0.000 0.276 390 K C 0.362 177.085 176.600 0.206 0.000 0.974 390 K CA -0.041 56.364 56.287 0.195 0.000 0.986 390 K CB 0.551 33.096 32.500 0.076 0.000 0.901 390 K HN 0.582 nan 8.250 nan 0.000 0.497 391 E N 3.708 124.013 120.200 0.174 0.000 2.360 391 E HA 0.097 4.446 4.350 -0.003 0.000 0.269 391 E C -2.173 174.525 176.600 0.164 0.000 1.022 391 E CA -1.748 54.753 56.400 0.168 0.000 0.887 391 E CB 0.498 30.272 29.700 0.124 0.000 0.990 391 E HN 0.458 nan 8.360 nan 0.000 0.426 392 P HA -0.049 nan 4.420 nan 0.000 0.265 392 P C -0.153 177.215 177.300 0.115 0.000 1.187 392 P CA 0.176 63.353 63.100 0.128 0.000 0.766 392 P CB 0.432 32.189 31.700 0.095 0.000 0.820 393 E N 3.127 123.375 120.200 0.080 0.000 1.852 393 E HA 0.037 4.386 4.350 -0.003 0.000 0.276 393 E C 0.127 176.927 176.600 0.334 0.000 1.163 393 E CA -0.266 56.235 56.400 0.169 0.000 1.117 393 E CB -0.753 28.994 29.700 0.078 0.000 1.124 393 E HN 0.138 nan 8.360 nan 0.000 0.458 394 R N 1.944 122.589 120.500 0.241 0.000 2.503 394 R HA 0.119 4.457 4.340 -0.003 0.000 0.271 394 R C 0.326 176.772 176.300 0.244 0.000 0.960 394 R CA 1.526 57.757 56.100 0.218 0.000 1.104 394 R CB -0.052 30.312 30.300 0.106 0.000 0.879 394 R HN 0.690 nan 8.270 nan 0.000 0.420 395 G N -0.428 108.486 108.800 0.190 0.000 2.392 395 G HA2 0.225 4.183 3.960 -0.003 0.000 0.677 395 G HA3 0.225 4.183 3.960 -0.003 0.000 0.677 395 G C -1.323 173.639 174.900 0.103 0.000 1.334 395 G CA -0.578 44.545 45.100 0.037 0.000 0.961 395 G HN 0.860 nan 8.290 nan 0.000 0.616 396 L N -0.947 120.220 121.223 -0.093 0.000 2.289 396 L HA 0.910 5.249 4.340 -0.003 0.000 0.285 396 L C -0.038 176.719 176.870 -0.188 0.000 1.049 396 L CA -0.739 54.119 54.840 0.030 0.000 0.804 396 L CB 0.376 42.454 42.059 0.031 0.000 1.195 396 L HN 0.891 nan 8.230 nan 0.000 0.428 397 W N 0.437 121.820 121.300 0.138 0.000 2.799 397 W HA 0.808 5.467 4.660 -0.003 0.000 0.349 397 W C -0.003 176.568 176.519 0.087 0.000 1.100 397 W CA -0.330 57.087 57.345 0.121 0.000 1.174 397 W CB 1.568 31.125 29.460 0.161 0.000 1.427 397 W HN 0.712 nan 8.180 nan 0.000 0.547 398 E N 0.169 120.561 120.200 0.321 0.000 2.343 398 E HA 0.288 4.636 4.350 -0.003 0.000 0.270 398 E C -0.795 175.925 176.600 0.200 0.000 0.895 398 E CA -0.983 55.533 56.400 0.192 0.000 0.767 398 E CB 1.709 31.491 29.700 0.137 0.000 1.248 398 E HN 0.572 nan 8.360 nan 0.000 0.440 399 N N 1.172 119.919 118.700 0.078 0.000 2.727 399 N HA -0.189 4.550 4.740 -0.003 0.000 0.251 399 N C -0.755 174.844 175.510 0.149 0.000 1.040 399 N CA -0.029 53.095 53.050 0.125 0.000 0.712 399 N CB -1.085 37.666 38.487 0.441 0.000 0.912 399 N HN 0.387 nan 8.380 nan 0.000 0.545 400 I N 0.806 121.336 120.570 -0.067 0.000 2.472 400 I HA 0.367 4.535 4.170 -0.003 0.000 0.290 400 I C 0.966 177.227 176.117 0.241 0.000 1.016 400 I CA -0.899 60.503 61.300 0.169 0.000 1.348 400 I CB 1.216 39.352 38.000 0.226 0.000 1.417 400 I HN -0.101 nan 8.210 nan 0.000 0.521 401 V N 3.215 123.355 119.914 0.377 0.000 2.960 401 V HA 0.538 4.657 4.120 -0.003 0.000 0.315 401 V C -1.342 174.833 176.094 0.135 0.000 1.087 401 V CA -0.914 61.606 62.300 0.367 0.000 0.982 401 V CB 1.904 33.977 31.823 0.416 0.000 1.039 401 V HN 0.611 nan 8.190 nan 0.000 0.437 402 Y N 2.487 122.661 120.300 -0.210 0.000 2.425 402 Y HA 0.836 5.384 4.550 -0.003 0.000 0.344 402 Y C -1.091 174.448 175.900 -0.601 0.000 0.969 402 Y CA -1.209 56.555 58.100 -0.561 0.000 1.052 402 Y CB 1.888 39.989 38.460 -0.599 0.000 1.215 402 Y HN 0.781 nan 8.280 nan 0.000 0.451 403 L N 6.393 126.767 121.223 -1.415 0.000 2.408 403 L HA 0.527 4.865 4.340 -0.003 0.000 0.268 403 L C -1.588 174.515 176.870 -1.280 0.000 0.986 403 L CA -0.927 53.232 54.840 -1.135 0.000 0.820 403 L CB 2.281 43.727 42.059 -1.021 0.000 1.303 403 L HN 0.661 nan 8.230 nan 0.000 0.411 404 D N 1.576 121.502 120.400 -0.791 0.000 2.857 404 D HA 0.342 4.980 4.640 -0.003 0.000 0.227 404 D C -0.831 175.288 176.300 -0.301 0.000 1.192 404 D CA -0.548 53.156 54.000 -0.495 0.000 0.857 404 D CB 1.571 42.187 40.800 -0.307 0.000 1.645 404 D HN 0.060 nan 8.370 nan 0.000 0.482 405 F N 0.615 120.438 119.950 -0.212 0.000 2.572 405 F HA 0.161 4.686 4.527 -0.003 0.000 0.370 405 F C 1.794 177.501 175.800 -0.155 0.000 1.103 405 F CA -0.111 57.790 58.000 -0.166 0.000 1.286 405 F CB 0.569 39.486 39.000 -0.138 0.000 1.105 405 F HN 0.021 nan 8.300 nan 0.000 0.583 406 R N 2.444 122.953 120.500 0.014 0.000 2.309 406 R HA 0.068 4.407 4.340 -0.003 0.000 0.331 406 R C -0.095 176.193 176.300 -0.020 0.000 1.116 406 R CA 0.259 56.339 56.100 -0.032 0.000 0.970 406 R CB -0.164 30.098 30.300 -0.063 0.000 1.024 406 R HN 0.873 nan 8.270 nan 0.000 0.472 407 S N 2.569 118.250 115.700 -0.032 0.000 3.791 407 S HA -0.175 4.293 4.470 -0.003 0.000 0.393 407 S C 1.197 175.766 174.600 -0.052 0.000 0.936 407 S CA 0.425 58.595 58.200 -0.050 0.000 1.234 407 S CB -1.142 62.020 63.200 -0.063 0.000 0.891 407 S HN 0.658 nan 8.310 nan 0.000 0.519 408 L N 1.629 122.817 121.223 -0.058 0.000 1.933 408 L HA -0.127 4.211 4.340 -0.003 0.000 0.220 408 L C 2.051 178.915 176.870 -0.010 0.000 1.078 408 L CA 2.210 56.980 54.840 -0.117 0.000 0.773 408 L CB -0.850 41.068 42.059 -0.235 0.000 0.890 408 L HN 0.581 nan 8.230 nan 0.000 0.434 409 Y N -0.171 120.023 120.300 -0.176 0.000 2.193 409 Y HA -0.144 4.404 4.550 -0.003 0.000 0.285 409 Y C -0.146 175.703 175.900 -0.085 0.000 1.166 409 Y CA 1.270 59.298 58.100 -0.120 0.000 1.181 409 Y CB -2.467 35.923 38.460 -0.115 0.000 0.976 409 Y HN 0.375 nan 8.280 nan 0.000 0.520 410 P HA -0.023 nan 4.420 nan 0.000 0.224 410 P C 1.862 179.080 177.300 -0.137 0.000 1.157 410 P CA 1.646 64.713 63.100 -0.055 0.000 0.799 410 P CB 0.155 31.807 31.700 -0.079 0.000 0.809 411 S N -0.509 115.101 115.700 -0.149 0.000 2.368 411 S HA -0.120 4.349 4.470 -0.003 0.000 0.225 411 S C 1.819 176.225 174.600 -0.323 0.000 1.030 411 S CA 1.109 59.173 58.200 -0.227 0.000 0.999 411 S CB -1.047 62.017 63.200 -0.228 0.000 0.844 411 S HN 0.105 nan 8.310 nan 0.000 0.459 412 I N 1.721 122.103 120.570 -0.313 0.000 2.142 412 I HA -0.187 3.982 4.170 -0.003 0.000 0.240 412 I C 2.025 177.941 176.117 -0.336 0.000 1.078 412 I CA 0.924 61.996 61.300 -0.379 0.000 1.343 412 I CB -0.509 37.362 38.000 -0.215 0.000 1.046 412 I HN 0.237 nan 8.210 nan 0.000 0.405 413 I N 0.943 121.387 120.570 -0.210 0.000 2.145 413 I HA -0.337 3.832 4.170 -0.003 0.000 0.244 413 I C 2.538 178.508 176.117 -0.245 0.000 1.075 413 I CA 2.136 63.324 61.300 -0.187 0.000 1.332 413 I CB -1.042 36.896 38.000 -0.103 0.000 1.033 413 I HN 0.261 nan 8.210 nan 0.000 0.410 414 I N 0.248 120.661 120.570 -0.260 0.000 2.130 414 I HA -0.254 3.914 4.170 -0.003 0.000 0.234 414 I C 2.606 178.539 176.117 -0.306 0.000 1.067 414 I CA 1.555 62.701 61.300 -0.257 0.000 1.339 414 I CB -0.840 37.019 38.000 -0.235 0.000 1.073 414 I HN 0.170 nan 8.210 nan 0.000 0.405 415 T N -0.270 114.046 114.554 -0.396 0.000 2.624 415 T HA -0.307 4.041 4.350 -0.003 0.000 0.266 415 T C 1.335 175.688 174.700 -0.579 0.000 1.050 415 T CA 1.982 63.769 62.100 -0.521 0.000 1.163 415 T CB -0.623 67.803 68.868 -0.737 0.000 0.861 415 T HN 0.447 nan 8.240 nan 0.000 0.443 416 H N 0.739 119.535 119.070 -0.456 0.000 2.538 416 H HA 0.324 4.878 4.556 -0.003 0.000 0.286 416 H C 0.804 175.928 175.328 -0.340 0.000 1.035 416 H CA -0.366 55.394 56.048 -0.480 0.000 1.169 416 H CB -0.360 28.800 29.762 -1.002 0.000 1.417 416 H HN 0.321 nan 8.280 nan 0.000 0.567 417 N N 1.327 119.893 118.700 -0.222 0.000 2.700 417 N HA -0.193 4.546 4.740 -0.003 0.000 0.265 417 N C -0.869 174.516 175.510 -0.208 0.000 0.975 417 N CA -0.181 52.757 53.050 -0.187 0.000 0.800 417 N CB -0.474 37.916 38.487 -0.161 0.000 0.908 417 N HN 0.094 nan 8.380 nan 0.000 0.551 418 V N 1.157 120.861 119.914 -0.351 0.000 2.455 418 V HA 0.435 4.553 4.120 -0.003 0.000 0.273 418 V C 0.585 176.497 176.094 -0.303 0.000 1.045 418 V CA 0.116 62.000 62.300 -0.693 0.000 0.976 418 V CB 1.316 32.698 31.823 -0.736 0.000 0.993 418 V HN 0.454 nan 8.190 nan 0.000 0.475 419 S N 5.608 121.234 115.700 -0.123 0.000 2.578 419 S HA 0.473 4.942 4.470 -0.003 0.000 0.272 419 S C -2.408 172.340 174.600 0.247 0.000 1.145 419 S CA -0.670 57.607 58.200 0.129 0.000 0.835 419 S CB 2.264 65.579 63.200 0.190 0.000 1.104 419 S HN 0.397 nan 8.310 nan 0.000 0.458 420 P HA -0.001 nan 4.420 nan 0.000 0.222 420 P C 0.401 177.823 177.300 0.203 0.000 1.147 420 P CA 1.073 64.303 63.100 0.218 0.000 0.790 420 P CB -0.287 31.575 31.700 0.270 0.000 0.780 421 D N -0.537 120.014 120.400 0.251 0.000 2.370 421 D HA -0.002 4.636 4.640 -0.003 0.000 0.230 421 D C 0.834 177.300 176.300 0.277 0.000 1.143 421 D CA 0.435 54.580 54.000 0.242 0.000 0.834 421 D CB -0.554 40.413 40.800 0.278 0.000 0.944 421 D HN 0.231 nan 8.370 nan 0.000 0.504 422 T N -3.764 110.917 114.554 0.212 0.000 3.028 422 T HA 0.102 4.450 4.350 -0.003 0.000 0.262 422 T C 0.675 175.456 174.700 0.134 0.000 0.916 422 T CA -0.504 61.676 62.100 0.133 0.000 0.873 422 T CB 0.214 69.109 68.868 0.045 0.000 1.232 422 T HN 0.070 nan 8.240 nan 0.000 0.529 423 L N 3.468 124.747 121.223 0.094 0.000 2.477 423 L HA 0.299 4.638 4.340 -0.003 0.000 0.272 423 L C -0.422 176.380 176.870 -0.114 0.000 1.157 423 L CA 0.935 55.617 54.840 -0.263 0.000 0.889 423 L CB -0.823 41.106 42.059 -0.216 0.000 1.158 423 L HN 0.443 nan 8.230 nan 0.000 0.473 424 N N 2.732 121.356 118.700 -0.126 0.000 2.740 424 N HA -0.213 4.525 4.740 -0.003 0.000 0.248 424 N C -0.078 175.484 175.510 0.088 0.000 1.062 424 N CA 0.632 53.675 53.050 -0.012 0.000 0.704 424 N CB -1.018 37.450 38.487 -0.031 0.000 0.968 424 N HN 0.553 nan 8.380 nan 0.000 0.547 425 R N 2.267 122.873 120.500 0.178 0.000 2.248 425 R HA 0.111 4.449 4.340 -0.003 0.000 0.337 425 R C 0.375 176.843 176.300 0.279 0.000 1.085 425 R CA -0.250 55.980 56.100 0.216 0.000 0.934 425 R CB 0.290 30.730 30.300 0.234 0.000 1.034 425 R HN 0.323 nan 8.270 nan 0.000 0.465 426 E N 2.745 123.058 120.200 0.188 0.000 2.343 426 E HA 0.399 4.747 4.350 -0.003 0.000 0.269 426 E C 0.246 176.955 176.600 0.181 0.000 1.047 426 E CA -0.293 56.213 56.400 0.176 0.000 0.874 426 E CB 0.824 30.581 29.700 0.095 0.000 1.033 426 E HN 0.676 nan 8.360 nan 0.000 0.409 427 G N 1.411 110.326 108.800 0.192 0.000 2.132 427 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.234 427 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.234 427 G C -0.026 174.973 174.900 0.165 0.000 0.989 427 G CA -0.057 45.134 45.100 0.151 0.000 0.676 427 G HN 0.611 nan 8.290 nan 0.000 0.522 428 c N 0.245 118.995 118.600 0.249 0.000 2.364 428 c HA 0.622 5.190 4.570 -0.003 0.000 0.356 428 c C 1.818 175.997 174.090 0.149 0.000 1.201 428 c CA 0.034 56.391 56.329 0.047 0.000 2.227 428 c CB 1.574 43.798 42.510 -0.477 0.000 2.387 428 c HN 0.637 nan 8.230 nan 0.000 0.546 429 K N 0.830 121.252 120.400 0.038 0.000 2.352 429 K HA 0.164 4.482 4.320 -0.003 0.000 0.194 429 K C 0.345 177.003 176.600 0.097 0.000 1.038 429 K CA 0.576 56.921 56.287 0.097 0.000 1.023 429 K CB 0.826 33.360 32.500 0.057 0.000 0.840 429 K HN 0.764 nan 8.250 nan 0.000 0.519 430 E N -0.088 120.072 120.200 -0.066 0.000 2.293 430 E HA 0.367 4.716 4.350 -0.003 0.000 0.270 430 E C -1.757 174.684 176.600 -0.265 0.000 0.879 430 E CA -0.891 55.492 56.400 -0.029 0.000 0.756 430 E CB 1.392 31.076 29.700 -0.027 0.000 1.208 430 E HN 0.063 nan 8.360 nan 0.000 0.428 431 Y N 0.785 121.127 120.300 0.070 0.000 2.597 431 Y HA 0.376 4.924 4.550 -0.003 0.000 0.340 431 Y C -0.936 175.049 175.900 0.141 0.000 1.097 431 Y CA -1.026 57.132 58.100 0.096 0.000 1.037 431 Y CB 2.111 40.614 38.460 0.073 0.000 1.305 431 Y HN 0.411 nan 8.280 nan 0.000 0.463 432 D N 0.839 121.472 120.400 0.388 0.000 2.498 432 D HA 0.584 5.222 4.640 -0.003 0.000 0.247 432 D C -1.255 175.318 176.300 0.456 0.000 1.070 432 D CA -0.356 53.888 54.000 0.407 0.000 0.842 432 D CB 2.526 43.581 40.800 0.425 0.000 1.361 432 D HN 0.205 nan 8.370 nan 0.000 0.484 433 V N 2.096 122.206 119.914 0.327 0.000 2.284 433 V HA 0.483 4.601 4.120 -0.003 0.000 0.274 433 V C 0.414 176.393 176.094 -0.191 0.000 1.023 433 V CA -1.081 61.292 62.300 0.122 0.000 0.808 433 V CB 0.907 32.738 31.823 0.013 0.000 1.035 433 V HN 0.768 nan 8.190 nan 0.000 0.445 434 A N 7.646 130.158 122.820 -0.514 0.000 2.608 434 A HA 0.207 4.525 4.320 -0.003 0.000 0.239 434 A C -2.133 174.945 177.584 -0.844 0.000 1.018 434 A CA -0.007 51.151 52.037 -1.466 0.000 0.766 434 A CB -0.438 18.087 19.000 -0.791 0.000 0.928 434 A HN 0.602 nan 8.150 nan 0.000 0.512 435 P HA 0.109 nan 4.420 nan 0.000 0.271 435 P C 0.637 177.738 177.300 -0.332 0.000 1.233 435 P CA 0.074 62.886 63.100 -0.481 0.000 0.789 435 P CB 0.429 31.870 31.700 -0.430 0.000 0.951 436 Q N -1.068 118.606 119.800 -0.210 0.000 2.026 436 Q HA -0.281 4.057 4.340 -0.003 0.000 0.307 436 Q C 1.709 177.605 176.000 -0.173 0.000 2.333 436 Q CA 2.510 58.226 55.803 -0.145 0.000 0.744 436 Q CB -2.989 25.693 28.738 -0.094 0.000 1.401 436 Q HN 0.405 nan 8.270 nan 0.000 0.684 437 V N -1.303 118.502 119.914 -0.182 0.000 2.453 437 V HA 0.029 4.148 4.120 -0.003 0.000 0.252 437 V C 1.416 177.249 176.094 -0.434 0.000 1.068 437 V CA 2.921 65.072 62.300 -0.249 0.000 1.070 437 V CB -1.632 30.109 31.823 -0.136 0.000 0.664 437 V HN 1.455 nan 8.190 nan 0.000 0.461 438 G N 1.069 109.650 108.800 -0.364 0.000 2.367 438 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.295 438 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.295 438 G C -0.171 174.504 174.900 -0.375 0.000 1.019 438 G CA 0.547 45.451 45.100 -0.327 0.000 1.224 438 G HN 0.901 nan 8.290 nan 0.000 0.510 439 H N 0.812 119.810 119.070 -0.121 0.000 2.458 439 H HA 0.364 4.919 4.556 -0.003 0.000 0.330 439 H C 0.754 175.984 175.328 -0.163 0.000 1.111 439 H CA -0.478 55.476 56.048 -0.157 0.000 1.245 439 H CB 1.103 30.801 29.762 -0.106 0.000 1.456 439 H HN 0.289 nan 8.280 nan 0.000 0.488 440 R N 3.264 123.676 120.500 -0.146 0.000 2.216 440 R HA 0.199 4.537 4.340 -0.003 0.000 0.332 440 R C -0.718 175.472 176.300 -0.184 0.000 1.056 440 R CA -0.277 55.788 56.100 -0.059 0.000 0.901 440 R CB -0.118 30.115 30.300 -0.113 0.000 1.039 440 R HN 0.389 nan 8.270 nan 0.000 0.456 441 F N 1.814 121.941 119.950 0.295 0.000 2.366 441 F HA 0.155 4.681 4.527 -0.003 0.000 0.366 441 F C 0.777 176.638 175.800 0.103 0.000 1.096 441 F CA -0.829 57.288 58.000 0.194 0.000 1.060 441 F CB 1.087 40.187 39.000 0.167 0.000 1.282 441 F HN 0.481 nan 8.300 nan 0.000 0.450 442 c N 5.151 123.798 118.600 0.078 0.000 2.538 442 c HA 0.041 4.609 4.570 -0.003 0.000 0.408 442 c C 1.418 175.339 174.090 -0.282 0.000 1.421 442 c CA -0.045 56.061 56.329 -0.370 0.000 1.642 442 c CB -0.126 42.160 42.510 -0.374 0.000 2.553 442 c HN 0.812 nan 8.230 nan 0.000 0.604 443 K N 3.417 123.648 120.400 -0.283 0.000 2.355 443 K HA 0.072 4.390 4.320 -0.003 0.000 0.198 443 K C 1.300 177.777 176.600 -0.204 0.000 1.039 443 K CA 0.123 56.291 56.287 -0.199 0.000 1.075 443 K CB -0.075 32.369 32.500 -0.094 0.000 0.870 443 K HN 0.727 nan 8.250 nan 0.000 0.540 444 D N 1.695 121.969 120.400 -0.211 0.000 2.242 444 D HA -0.171 4.468 4.640 -0.003 0.000 0.193 444 D C 0.774 177.085 176.300 0.017 0.000 1.005 444 D CA 1.432 55.399 54.000 -0.055 0.000 0.856 444 D CB -0.226 40.608 40.800 0.056 0.000 1.001 444 D HN 0.262 nan 8.370 nan 0.000 0.452 445 F N -0.308 119.619 119.950 -0.038 0.000 2.458 445 F HA 0.558 5.083 4.527 -0.003 0.000 0.330 445 F C -2.494 173.304 175.800 -0.004 0.000 1.082 445 F CA -2.826 55.164 58.000 -0.016 0.000 0.995 445 F CB 0.653 39.650 39.000 -0.005 0.000 1.170 445 F HN -0.195 nan 8.300 nan 0.000 0.478 446 P HA 0.181 nan 4.420 nan 0.000 0.271 446 P C -0.023 177.272 177.300 -0.009 0.000 1.220 446 P CA 0.075 63.132 63.100 -0.071 0.000 0.768 446 P CB 1.075 32.775 31.700 -0.001 0.000 0.848 447 G N 2.398 111.134 108.800 -0.107 0.000 2.539 447 G HA2 0.087 4.045 3.960 -0.003 0.000 0.258 447 G HA3 0.087 4.045 3.960 -0.003 0.000 0.258 447 G C 0.421 175.419 174.900 0.165 0.000 1.202 447 G CA -0.566 44.566 45.100 0.054 0.000 0.851 447 G HN 0.384 nan 8.290 nan 0.000 0.556 448 F N 1.723 121.735 119.950 0.103 0.000 2.005 448 F HA -0.217 4.308 4.527 -0.003 0.000 0.297 448 F C 2.522 178.312 175.800 -0.016 0.000 1.175 448 F CA 1.616 59.647 58.000 0.052 0.000 1.192 448 F CB -0.246 38.797 39.000 0.071 0.000 0.953 448 F HN 0.255 nan 8.300 nan 0.000 0.504 449 I N 0.889 121.359 120.570 -0.166 0.000 2.087 449 I HA -0.280 3.888 4.170 -0.003 0.000 0.240 449 I C -0.169 175.768 176.117 -0.300 0.000 1.054 449 I CA 2.161 63.287 61.300 -0.290 0.000 1.311 449 I CB -3.114 34.894 38.000 0.014 0.000 1.024 449 I HN 0.186 nan 8.210 nan 0.000 0.402 450 P HA -0.154 nan 4.420 nan 0.000 0.216 450 P C 2.154 179.329 177.300 -0.208 0.000 1.153 450 P CA 2.082 65.063 63.100 -0.199 0.000 0.858 450 P CB -0.037 31.576 31.700 -0.144 0.000 0.789 451 S N -1.039 114.561 115.700 -0.167 0.000 2.359 451 S HA -0.171 4.298 4.470 -0.003 0.000 0.224 451 S C 1.845 176.339 174.600 -0.177 0.000 1.035 451 S CA 1.257 59.376 58.200 -0.136 0.000 1.018 451 S CB -1.112 62.045 63.200 -0.071 0.000 0.876 451 S HN -0.030 nan 8.310 nan 0.000 0.448 452 L N 0.816 121.881 121.223 -0.265 0.000 1.994 452 L HA -0.079 4.260 4.340 -0.003 0.000 0.208 452 L C 2.647 179.388 176.870 -0.216 0.000 1.071 452 L CA 1.313 56.026 54.840 -0.211 0.000 0.745 452 L CB -0.638 41.276 42.059 -0.243 0.000 0.892 452 L HN 0.344 nan 8.230 nan 0.000 0.431 453 L N -0.292 120.703 121.223 -0.381 0.000 2.021 453 L HA -0.241 4.097 4.340 -0.003 0.000 0.215 453 L C 2.630 179.350 176.870 -0.250 0.000 1.074 453 L CA 1.652 56.237 54.840 -0.425 0.000 0.760 453 L CB -1.161 40.589 42.059 -0.516 0.000 0.889 453 L HN 0.400 nan 8.230 nan 0.000 0.433 454 G N -0.495 108.182 108.800 -0.205 0.000 2.491 454 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.218 454 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.218 454 G C 1.165 175.997 174.900 -0.113 0.000 1.180 454 G CA 1.078 46.088 45.100 -0.151 0.000 0.774 454 G HN 0.360 nan 8.290 nan 0.000 0.562 455 D N 0.503 120.847 120.400 -0.092 0.000 2.104 455 D HA -0.100 4.538 4.640 -0.003 0.000 0.194 455 D C 2.690 178.963 176.300 -0.045 0.000 0.994 455 D CA 0.762 54.730 54.000 -0.053 0.000 0.830 455 D CB -0.275 40.508 40.800 -0.027 0.000 0.959 455 D HN 0.281 nan 8.370 nan 0.000 0.452 456 L N 0.659 121.849 121.223 -0.054 0.000 1.990 456 L HA -0.201 4.137 4.340 -0.003 0.000 0.213 456 L C 2.718 179.544 176.870 -0.073 0.000 1.072 456 L CA 0.938 55.744 54.840 -0.057 0.000 0.755 456 L CB -0.405 41.587 42.059 -0.112 0.000 0.889 456 L HN 0.049 nan 8.230 nan 0.000 0.432 457 L N -0.718 120.445 121.223 -0.101 0.000 2.083 457 L HA -0.232 4.106 4.340 -0.003 0.000 0.209 457 L C 2.579 179.405 176.870 -0.073 0.000 1.083 457 L CA 1.370 56.155 54.840 -0.093 0.000 0.752 457 L CB -0.600 41.390 42.059 -0.114 0.000 0.899 457 L HN 0.398 nan 8.230 nan 0.000 0.433 458 E N 0.597 120.755 120.200 -0.070 0.000 2.038 458 E HA -0.290 4.058 4.350 -0.003 0.000 0.195 458 E C 2.137 178.712 176.600 -0.042 0.000 1.000 458 E CA 1.514 57.880 56.400 -0.057 0.000 0.803 458 E CB -0.032 29.635 29.700 -0.054 0.000 0.750 458 E HN 0.385 nan 8.360 nan 0.000 0.448 459 E N 0.472 120.652 120.200 -0.033 0.000 2.077 459 E HA -0.258 4.090 4.350 -0.003 0.000 0.193 459 E C 2.314 178.900 176.600 -0.023 0.000 0.989 459 E CA 1.517 57.905 56.400 -0.020 0.000 0.800 459 E CB -0.143 29.554 29.700 -0.005 0.000 0.746 459 E HN 0.281 nan 8.360 nan 0.000 0.452 460 R N 0.092 120.574 120.500 -0.030 0.000 2.193 460 R HA -0.123 4.215 4.340 -0.003 0.000 0.229 460 R C 2.018 178.296 176.300 -0.035 0.000 1.110 460 R CA 1.065 57.146 56.100 -0.031 0.000 0.988 460 R CB -0.047 30.230 30.300 -0.038 0.000 0.871 460 R HN 0.080 nan 8.270 nan 0.000 0.458 461 Q N 1.233 121.009 119.800 -0.040 0.000 2.062 461 Q HA -0.045 4.293 4.340 -0.003 0.000 0.196 461 Q C 1.781 177.761 176.000 -0.034 0.000 0.967 461 Q CA 1.456 57.234 55.803 -0.042 0.000 0.832 461 Q CB -0.143 28.567 28.738 -0.047 0.000 0.899 461 Q HN 0.224 nan 8.270 nan 0.000 0.442 462 K N 0.690 121.072 120.400 -0.030 0.000 2.034 462 K HA -0.150 4.169 4.320 -0.003 0.000 0.214 462 K C 2.042 178.629 176.600 -0.022 0.000 1.051 462 K CA 1.241 57.514 56.287 -0.024 0.000 0.931 462 K CB -0.478 32.011 32.500 -0.019 0.000 0.715 462 K HN 0.129 nan 8.250 nan 0.000 0.446 463 I N 1.199 121.757 120.570 -0.020 0.000 2.091 463 I HA -0.334 3.834 4.170 -0.003 0.000 0.239 463 I C 1.868 177.970 176.117 -0.024 0.000 1.061 463 I CA 1.716 63.005 61.300 -0.018 0.000 1.317 463 I CB -1.056 36.935 38.000 -0.014 0.000 1.031 463 I HN 0.238 nan 8.210 nan 0.000 0.401 464 K N 0.527 120.909 120.400 -0.030 0.000 2.218 464 K HA -0.235 4.083 4.320 -0.003 0.000 0.205 464 K C 2.144 178.725 176.600 -0.032 0.000 1.046 464 K CA 1.392 57.658 56.287 -0.035 0.000 0.933 464 K CB -0.136 32.340 32.500 -0.039 0.000 0.728 464 K HN 0.300 nan 8.250 nan 0.000 0.454 465 K N 1.292 121.674 120.400 -0.030 0.000 1.991 465 K HA -0.119 4.200 4.320 -0.003 0.000 0.207 465 K C 2.120 178.706 176.600 -0.024 0.000 1.045 465 K CA 1.067 57.338 56.287 -0.028 0.000 0.937 465 K CB 0.088 32.572 32.500 -0.027 0.000 0.720 465 K HN -0.170 nan 8.250 nan 0.000 0.438 466 K N 1.010 121.397 120.400 -0.021 0.000 2.442 466 K HA -0.100 4.219 4.320 -0.003 0.000 0.198 466 K C 1.703 178.291 176.600 -0.019 0.000 1.042 466 K CA 0.838 57.114 56.287 -0.018 0.000 0.958 466 K CB 0.021 32.513 32.500 -0.014 0.000 0.766 466 K HN 0.306 nan 8.250 nan 0.000 0.474 467 M N -0.070 119.516 119.600 -0.024 0.000 2.476 467 M HA -0.013 4.466 4.480 -0.003 0.000 0.262 467 M C 0.666 176.948 176.300 -0.031 0.000 1.111 467 M CA 0.997 56.280 55.300 -0.029 0.000 1.127 467 M CB 0.344 32.922 32.600 -0.037 0.000 1.376 467 M HN -0.144 nan 8.290 nan 0.000 0.465 468 K N 0.662 121.045 120.400 -0.029 0.000 2.520 468 K HA 0.307 4.625 4.320 -0.003 0.000 0.205 468 K C -0.553 176.033 176.600 -0.023 0.000 1.035 468 K CA -0.083 56.188 56.287 -0.028 0.000 1.188 468 K CB 0.468 32.951 32.500 -0.028 0.000 0.894 468 K HN 0.241 nan 8.250 nan 0.000 0.497 469 A N 0.429 123.237 122.820 -0.021 0.000 2.771 469 A HA 0.304 4.623 4.320 -0.003 0.000 0.301 469 A C -0.001 177.574 177.584 -0.015 0.000 1.194 469 A CA -0.640 51.386 52.037 -0.018 0.000 0.837 469 A CB 0.433 19.423 19.000 -0.017 0.000 1.438 469 A HN 0.123 nan 8.150 nan 0.000 0.436 470 T N -0.242 114.303 114.554 -0.015 0.000 3.555 470 T HA 0.213 4.562 4.350 -0.003 0.000 0.290 470 T C 0.989 175.683 174.700 -0.010 0.000 0.893 470 T CA 0.839 62.932 62.100 -0.012 0.000 1.029 470 T CB -0.493 68.368 68.868 -0.012 0.000 1.188 470 T HN 1.069 nan 8.240 nan 0.000 0.526 471 I N 0.601 121.163 120.570 -0.013 0.000 4.724 471 I HA -0.237 3.931 4.170 -0.003 0.000 0.043 471 I C 0.266 176.377 176.117 -0.010 0.000 0.628 471 I CA 1.450 62.743 61.300 -0.011 0.000 0.705 471 I CB -1.316 36.678 38.000 -0.009 0.000 0.661 471 I HN 0.528 nan 8.210 nan 0.000 0.155 472 D N 3.811 124.207 120.400 -0.006 0.000 2.503 472 D HA 0.050 4.688 4.640 -0.003 0.000 0.280 472 D C -1.485 174.813 176.300 -0.004 0.000 1.405 472 D CA -0.741 53.258 54.000 -0.003 0.000 1.049 472 D CB 0.663 41.463 40.800 0.000 0.000 1.127 472 D HN 0.161 nan 8.370 nan 0.000 0.551 473 P HA -0.208 nan 4.420 nan 0.000 0.217 473 P C 1.418 178.718 177.300 0.001 0.000 1.151 473 P CA 0.633 63.728 63.100 -0.008 0.000 0.849 473 P CB 0.061 31.756 31.700 -0.007 0.000 0.787 474 I N -0.665 119.911 120.570 0.011 0.000 2.614 474 I HA -0.139 4.030 4.170 -0.003 0.000 0.258 474 I C 1.605 177.737 176.117 0.024 0.000 1.189 474 I CA 1.699 63.013 61.300 0.023 0.000 1.462 474 I CB -0.589 37.425 38.000 0.023 0.000 1.092 474 I HN -0.215 nan 8.210 nan 0.000 0.442 475 E N -0.276 119.932 120.200 0.013 0.000 2.479 475 E HA 0.028 4.377 4.350 -0.003 0.000 0.193 475 E C 2.046 178.649 176.600 0.005 0.000 1.049 475 E CA 0.185 56.592 56.400 0.012 0.000 0.870 475 E CB 0.023 29.727 29.700 0.007 0.000 0.944 475 E HN 0.480 nan 8.360 nan 0.000 0.492 476 R N -0.575 119.923 120.500 -0.004 0.000 2.098 476 R HA 0.096 4.434 4.340 -0.003 0.000 0.203 476 R C 1.797 178.072 176.300 -0.041 0.000 1.166 476 R CA 0.537 56.623 56.100 -0.023 0.000 1.090 476 R CB -0.017 30.265 30.300 -0.031 0.000 0.992 476 R HN -0.156 nan 8.270 nan 0.000 0.477 477 K N 0.931 121.304 120.400 -0.046 0.000 2.211 477 K HA -0.121 4.197 4.320 -0.003 0.000 0.204 477 K C 1.828 178.417 176.600 -0.018 0.000 1.047 477 K CA 1.021 57.244 56.287 -0.106 0.000 0.935 477 K CB -0.455 32.012 32.500 -0.055 0.000 0.728 477 K HN 0.179 nan 8.250 nan 0.000 0.452 478 L N 0.466 121.734 121.223 0.075 0.000 1.970 478 L HA -0.135 4.203 4.340 -0.003 0.000 0.212 478 L C 1.908 178.849 176.870 0.118 0.000 1.071 478 L CA 1.767 56.693 54.840 0.143 0.000 0.751 478 L CB -0.572 41.532 42.059 0.076 0.000 0.889 478 L HN 0.238 nan 8.230 nan 0.000 0.432 479 L N -0.805 120.442 121.223 0.041 0.000 2.046 479 L HA -0.230 4.108 4.340 -0.003 0.000 0.208 479 L C 2.343 179.209 176.870 -0.007 0.000 1.077 479 L CA 1.568 56.420 54.840 0.020 0.000 0.747 479 L CB -0.989 41.068 42.059 -0.004 0.000 0.896 479 L HN 0.359 nan 8.230 nan 0.000 0.432 480 D N -0.388 119.966 120.400 -0.077 0.000 2.170 480 D HA -0.272 4.366 4.640 -0.003 0.000 0.193 480 D C 2.006 178.202 176.300 -0.174 0.000 1.004 480 D CA 1.858 55.756 54.000 -0.170 0.000 0.860 480 D CB -0.117 40.506 40.800 -0.295 0.000 0.931 480 D HN 0.353 nan 8.370 nan 0.000 0.448 481 Y N 0.132 120.417 120.300 -0.025 0.000 2.163 481 Y HA -0.024 4.524 4.550 -0.003 0.000 0.288 481 Y C 2.807 178.697 175.900 -0.017 0.000 1.136 481 Y CA 1.153 59.239 58.100 -0.023 0.000 1.147 481 Y CB -0.177 38.270 38.460 -0.022 0.000 0.987 481 Y HN -0.140 nan 8.280 nan 0.000 0.509 482 R N 0.396 120.984 120.500 0.148 0.000 2.136 482 R HA -0.306 4.032 4.340 -0.003 0.000 0.242 482 R C 2.175 178.500 176.300 0.042 0.000 1.131 482 R CA 2.380 58.528 56.100 0.080 0.000 0.937 482 R CB -0.700 29.633 30.300 0.055 0.000 0.863 482 R HN 0.506 nan 8.270 nan 0.000 0.435 483 Q N 0.272 120.082 119.800 0.016 0.000 2.437 483 Q HA -0.088 4.250 4.340 -0.003 0.000 0.210 483 Q C 1.554 177.548 176.000 -0.010 0.000 0.972 483 Q CA 1.341 57.140 55.803 -0.007 0.000 0.903 483 Q CB -0.118 28.605 28.738 -0.024 0.000 0.967 483 Q HN 0.249 nan 8.270 nan 0.000 0.486 484 R N -0.067 120.437 120.500 0.006 0.000 2.140 484 R HA 0.249 4.587 4.340 -0.003 0.000 0.213 484 R C 2.169 178.483 176.300 0.023 0.000 1.059 484 R CA 0.816 56.921 56.100 0.008 0.000 1.000 484 R CB -0.173 30.135 30.300 0.013 0.000 0.910 484 R HN 0.391 nan 8.270 nan 0.000 0.455 485 A N 1.455 124.299 122.820 0.040 0.000 1.872 485 A HA -0.077 4.241 4.320 -0.003 0.000 0.214 485 A C 2.094 179.671 177.584 -0.012 0.000 1.187 485 A CA 0.938 52.991 52.037 0.027 0.000 0.614 485 A CB -0.391 18.634 19.000 0.041 0.000 0.826 485 A HN 0.109 nan 8.150 nan 0.000 0.442 486 I N -0.029 120.532 120.570 -0.015 0.000 2.127 486 I HA -0.332 3.837 4.170 -0.003 0.000 0.241 486 I C 2.577 178.666 176.117 -0.047 0.000 1.075 486 I CA 2.119 63.392 61.300 -0.044 0.000 1.334 486 I CB -0.400 37.581 38.000 -0.033 0.000 1.040 486 I HN 0.458 nan 8.210 nan 0.000 0.405 487 K N 1.805 122.186 120.400 -0.032 0.000 2.044 487 K HA -0.215 4.103 4.320 -0.003 0.000 0.210 487 K C 2.099 178.685 176.600 -0.022 0.000 1.049 487 K CA 1.816 58.084 56.287 -0.030 0.000 0.927 487 K CB -0.233 32.251 32.500 -0.027 0.000 0.713 487 K HN 0.275 nan 8.250 nan 0.000 0.443 488 I N 1.194 121.753 120.570 -0.017 0.000 2.286 488 I HA -0.283 3.885 4.170 -0.003 0.000 0.248 488 I C 2.494 178.590 176.117 -0.034 0.000 1.115 488 I CA 0.946 62.237 61.300 -0.014 0.000 1.392 488 I CB -0.243 37.755 38.000 -0.003 0.000 1.065 488 I HN 0.319 nan 8.210 nan 0.000 0.418 489 L N 0.648 121.833 121.223 -0.064 0.000 2.017 489 L HA -0.220 4.119 4.340 -0.003 0.000 0.208 489 L C 2.816 179.678 176.870 -0.013 0.000 1.073 489 L CA 1.697 56.462 54.840 -0.125 0.000 0.745 489 L CB -0.340 41.582 42.059 -0.228 0.000 0.894 489 L HN 0.243 nan 8.230 nan 0.000 0.432 490 A N 0.280 123.120 122.820 0.034 0.000 1.865 490 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 490 A C 1.764 179.445 177.584 0.162 0.000 1.191 490 A CA 1.986 54.086 52.037 0.106 0.000 0.623 490 A CB -0.809 18.171 19.000 -0.033 0.000 0.826 490 A HN 0.603 nan 8.150 nan 0.000 0.444 491 N N 0.479 119.225 118.700 0.077 0.000 2.609 491 N HA -0.039 4.699 4.740 -0.003 0.000 0.190 491 N C 1.202 176.794 175.510 0.137 0.000 1.157 491 N CA 1.048 54.153 53.050 0.091 0.000 0.918 491 N CB -0.168 38.335 38.487 0.026 0.000 0.978 491 N HN 0.433 nan 8.380 nan 0.000 0.448 492 S N -0.392 115.370 115.700 0.104 0.000 2.524 492 S HA 0.100 4.569 4.470 -0.003 0.000 0.216 492 S C 1.255 175.869 174.600 0.024 0.000 0.987 492 S CA -0.231 57.989 58.200 0.033 0.000 0.909 492 S CB -0.017 63.124 63.200 -0.098 0.000 0.781 492 S HN 0.342 nan 8.310 nan 0.000 0.521 493 Y N 0.267 120.558 120.300 -0.014 0.000 2.242 493 Y HA -0.125 4.424 4.550 -0.003 0.000 0.291 493 Y C 2.168 178.066 175.900 -0.004 0.000 1.137 493 Y CA 1.144 59.191 58.100 -0.089 0.000 1.181 493 Y CB -0.602 37.742 38.460 -0.194 0.000 0.989 493 Y HN 0.367 nan 8.280 nan 0.000 0.527 494 Y N 0.213 120.636 120.300 0.205 0.000 2.070 494 Y HA -0.233 4.315 4.550 -0.003 0.000 0.280 494 Y C 2.550 178.581 175.900 0.220 0.000 1.148 494 Y CA 1.838 60.078 58.100 0.234 0.000 1.125 494 Y CB -0.876 37.770 38.460 0.309 0.000 0.975 494 Y HN 0.046 nan 8.280 nan 0.000 0.492 495 G N -1.023 107.925 108.800 0.247 0.000 2.440 495 G HA2 -0.388 3.570 3.960 -0.003 0.000 0.218 495 G HA3 -0.388 3.570 3.960 -0.003 0.000 0.218 495 G C 1.579 176.536 174.900 0.094 0.000 1.154 495 G CA 1.037 46.210 45.100 0.122 0.000 0.767 495 G HN 0.639 nan 8.290 nan 0.000 0.552 496 Y N 0.453 120.755 120.300 0.003 0.000 2.151 496 Y HA -0.259 4.289 4.550 -0.003 0.000 0.284 496 Y C 2.513 178.494 175.900 0.134 0.000 1.166 496 Y CA 1.682 59.809 58.100 0.044 0.000 1.163 496 Y CB -0.344 38.027 38.460 -0.149 0.000 0.974 496 Y HN 0.247 nan 8.280 nan 0.000 0.511 497 Y N -0.288 120.026 120.300 0.023 0.000 2.315 497 Y HA -0.077 4.472 4.550 -0.003 0.000 0.288 497 Y C 2.522 178.264 175.900 -0.263 0.000 1.154 497 Y CA 1.229 59.252 58.100 -0.128 0.000 1.229 497 Y CB -0.891 37.485 38.460 -0.141 0.000 0.980 497 Y HN 0.248 nan 8.280 nan 0.000 0.540 498 G N -2.805 106.007 108.800 0.018 0.000 2.939 498 G HA2 -0.127 3.832 3.960 -0.003 0.000 0.216 498 G HA3 -0.127 3.832 3.960 -0.003 0.000 0.216 498 G C -0.138 174.963 174.900 0.334 0.000 1.125 498 G CA -0.201 44.978 45.100 0.132 0.000 0.766 498 G HN 0.234 nan 8.290 nan 0.000 0.541 499 Y N 2.844 123.176 120.300 0.053 0.000 2.802 499 Y HA 0.303 4.851 4.550 -0.003 0.000 0.351 499 Y C 1.478 177.367 175.900 -0.019 0.000 1.237 499 Y CA -1.181 56.914 58.100 -0.009 0.000 1.599 499 Y CB 0.582 38.983 38.460 -0.098 0.000 1.214 499 Y HN 0.088 nan 8.280 nan 0.000 0.520 500 A N 6.360 129.097 122.820 -0.138 0.000 2.148 500 A HA -0.198 4.120 4.320 -0.003 0.000 0.222 500 A C 2.036 179.238 177.584 -0.637 0.000 1.161 500 A CA 1.721 53.499 52.037 -0.431 0.000 0.662 500 A CB -0.320 18.541 19.000 -0.233 0.000 0.799 500 A HN 0.850 nan 8.150 nan 0.000 0.466 501 R N -1.087 118.809 120.500 -1.007 0.000 2.472 501 R HA 0.324 4.662 4.340 -0.003 0.000 0.279 501 R C 0.351 176.238 176.300 -0.689 0.000 0.953 501 R CA 0.349 55.967 56.100 -0.804 0.000 1.088 501 R CB 0.280 30.165 30.300 -0.690 0.000 1.197 501 R HN 0.391 nan 8.270 nan 0.000 0.536 502 A N 1.219 123.615 122.820 -0.707 0.000 2.492 502 A HA 0.090 4.409 4.320 -0.003 0.000 0.254 502 A C 0.930 178.493 177.584 -0.035 0.000 1.091 502 A CA -0.133 51.714 52.037 -0.317 0.000 0.768 502 A CB 0.305 18.904 19.000 -0.667 0.000 1.028 502 A HN 0.307 nan 8.150 nan 0.000 0.498 503 R N 2.089 122.671 120.500 0.136 0.000 2.091 503 R HA -0.131 4.207 4.340 -0.003 0.000 0.238 503 R C 0.237 176.555 176.300 0.031 0.000 1.136 503 R CA 1.575 57.680 56.100 0.010 0.000 0.959 503 R CB 0.038 30.265 30.300 -0.121 0.000 0.856 503 R HN 0.893 nan 8.270 nan 0.000 0.437 504 W N 0.827 122.318 121.300 0.319 0.000 2.676 504 W HA 0.103 4.761 4.660 -0.003 0.000 0.430 504 W C -0.393 176.326 176.519 0.334 0.000 0.690 504 W CA -1.063 56.506 57.345 0.374 0.000 2.297 504 W CB -0.583 29.203 29.460 0.544 0.000 1.361 504 W HN 0.063 nan 8.180 nan 0.000 0.800 505 Y N 0.824 121.234 120.300 0.182 0.000 2.597 505 Y HA 0.091 4.640 4.550 -0.003 0.000 0.336 505 Y C 0.148 176.146 175.900 0.165 0.000 1.216 505 Y CA 0.462 58.611 58.100 0.083 0.000 1.463 505 Y CB 0.832 39.271 38.460 -0.034 0.000 1.303 505 Y HN 0.064 nan 8.280 nan 0.000 0.576 506 C N 8.541 127.553 119.300 -0.479 0.000 3.277 506 C HA 0.240 4.698 4.460 -0.003 0.000 0.352 506 C C 0.805 175.404 174.990 -0.652 0.000 0.998 506 C CA -1.103 57.644 59.018 -0.451 0.000 1.303 506 C CB -0.775 26.786 27.740 -0.299 0.000 1.698 506 C HN 1.100 nan 8.230 nan 0.000 0.574 507 K N 2.145 122.104 120.400 -0.734 0.000 2.097 507 K HA -0.101 4.218 4.320 -0.003 0.000 0.206 507 K C 1.529 177.944 176.600 -0.308 0.000 1.049 507 K CA 2.400 58.414 56.287 -0.454 0.000 0.933 507 K CB 0.187 32.563 32.500 -0.206 0.000 0.717 507 K HN 0.778 nan 8.250 nan 0.000 0.442 508 E N -0.214 119.776 120.200 -0.350 0.000 2.077 508 E HA -0.162 4.187 4.350 -0.003 0.000 0.193 508 E C 2.076 178.455 176.600 -0.368 0.000 0.989 508 E CA 1.585 57.649 56.400 -0.561 0.000 0.800 508 E CB -0.353 28.932 29.700 -0.691 0.000 0.746 508 E HN 0.354 nan 8.360 nan 0.000 0.452 509 C N 0.565 119.674 119.300 -0.318 0.000 2.436 509 C HA -0.067 4.391 4.460 -0.003 0.000 0.277 509 C C 2.823 177.641 174.990 -0.286 0.000 1.241 509 C CA 0.700 59.477 59.018 -0.401 0.000 1.721 509 C CB -1.164 25.893 27.740 -1.138 0.000 2.043 509 C HN 0.546 nan 8.230 nan 0.000 0.472 510 A N 0.762 123.399 122.820 -0.305 0.000 1.873 510 A HA -0.270 4.048 4.320 -0.003 0.000 0.218 510 A C 2.006 179.554 177.584 -0.059 0.000 1.193 510 A CA 2.159 54.062 52.037 -0.223 0.000 0.629 510 A CB -0.794 18.025 19.000 -0.301 0.000 0.826 510 A HN 0.718 nan 8.150 nan 0.000 0.447 511 E N -0.303 119.871 120.200 -0.044 0.000 2.070 511 E HA -0.167 4.181 4.350 -0.003 0.000 0.197 511 E C 2.425 179.080 176.600 0.092 0.000 1.004 511 E CA 1.511 57.945 56.400 0.057 0.000 0.805 511 E CB -0.187 29.581 29.700 0.113 0.000 0.744 511 E HN 0.621 nan 8.360 nan 0.000 0.451 512 S N 0.356 116.125 115.700 0.115 0.000 2.351 512 S HA -0.165 4.304 4.470 -0.003 0.000 0.220 512 S C 2.223 176.946 174.600 0.205 0.000 1.035 512 S CA 1.323 59.614 58.200 0.152 0.000 1.031 512 S CB -0.343 63.040 63.200 0.305 0.000 0.928 512 S HN 0.083 nan 8.310 nan 0.000 0.433 513 V N 2.043 122.058 119.914 0.168 0.000 2.453 513 V HA -0.224 3.894 4.120 -0.003 0.000 0.252 513 V C 2.403 178.462 176.094 -0.058 0.000 1.068 513 V CA 2.155 64.506 62.300 0.086 0.000 1.070 513 V CB -1.556 30.264 31.823 -0.004 0.000 0.664 513 V HN 0.548 nan 8.190 nan 0.000 0.461 514 T N 0.431 115.002 114.554 0.027 0.000 2.732 514 T HA -0.069 4.279 4.350 -0.003 0.000 0.261 514 T C 2.154 176.899 174.700 0.074 0.000 1.040 514 T CA 1.478 63.601 62.100 0.039 0.000 1.145 514 T CB -0.478 68.479 68.868 0.149 0.000 0.866 514 T HN 0.569 nan 8.240 nan 0.000 0.427 515 A N 1.158 124.007 122.820 0.048 0.000 1.908 515 A HA -0.128 4.191 4.320 -0.003 0.000 0.218 515 A C 2.216 179.795 177.584 -0.009 0.000 1.181 515 A CA 1.260 53.283 52.037 -0.024 0.000 0.627 515 A CB -1.035 17.878 19.000 -0.144 0.000 0.818 515 A HN 0.578 nan 8.150 nan 0.000 0.445 516 W N 0.041 121.366 121.300 0.041 0.000 2.358 516 W HA -0.097 4.562 4.660 -0.003 0.000 0.303 516 W C 2.513 179.146 176.519 0.189 0.000 1.208 516 W CA 1.228 58.654 57.345 0.135 0.000 1.274 516 W CB -1.255 28.314 29.460 0.182 0.000 1.138 516 W HN 0.433 nan 8.180 nan 0.000 0.515 517 G N 0.554 109.538 108.800 0.306 0.000 2.586 517 G HA2 -0.328 3.631 3.960 -0.003 0.000 0.218 517 G HA3 -0.328 3.631 3.960 -0.003 0.000 0.218 517 G C 1.702 176.667 174.900 0.108 0.000 1.216 517 G CA 1.590 46.797 45.100 0.178 0.000 0.786 517 G HN 0.183 nan 8.290 nan 0.000 0.583 518 R N 0.267 120.806 120.500 0.065 0.000 2.132 518 R HA -0.154 4.185 4.340 -0.003 0.000 0.233 518 R C 2.539 178.833 176.300 -0.010 0.000 1.125 518 R CA 1.888 57.968 56.100 -0.033 0.000 0.914 518 R CB -0.698 29.570 30.300 -0.053 0.000 0.845 518 R HN 0.640 nan 8.270 nan 0.000 0.431 519 E N -0.089 120.118 120.200 0.013 0.000 2.082 519 E HA -0.307 4.041 4.350 -0.003 0.000 0.215 519 E C 1.921 178.510 176.600 -0.018 0.000 1.048 519 E CA 2.104 58.486 56.400 -0.030 0.000 0.869 519 E CB -0.322 29.335 29.700 -0.072 0.000 0.773 519 E HN 0.386 nan 8.360 nan 0.000 0.466 520 Y N 0.565 120.899 120.300 0.056 0.000 2.081 520 Y HA -0.256 4.293 4.550 -0.003 0.000 0.280 520 Y C 2.394 178.346 175.900 0.087 0.000 1.163 520 Y CA 1.826 59.950 58.100 0.039 0.000 1.135 520 Y CB -0.333 38.069 38.460 -0.097 0.000 0.970 520 Y HN 0.148 nan 8.280 nan 0.000 0.498 521 I N -0.833 119.826 120.570 0.149 0.000 2.052 521 I HA -0.384 3.784 4.170 -0.003 0.000 0.235 521 I C 2.325 178.493 176.117 0.085 0.000 1.046 521 I CA 1.949 63.379 61.300 0.217 0.000 1.308 521 I CB -1.224 36.816 38.000 0.067 0.000 1.031 521 I HN 0.132 nan 8.210 nan 0.000 0.395 522 T N 1.258 115.795 114.554 -0.029 0.000 2.684 522 T HA -0.300 4.049 4.350 -0.003 0.000 0.267 522 T C 1.872 176.551 174.700 -0.035 0.000 1.032 522 T CA 2.050 64.102 62.100 -0.079 0.000 1.155 522 T CB -0.338 68.478 68.868 -0.087 0.000 0.857 522 T HN 0.341 nan 8.240 nan 0.000 0.457 523 M N 0.772 120.380 119.600 0.014 0.000 2.296 523 M HA -0.090 4.389 4.480 -0.003 0.000 0.265 523 M C 1.883 178.239 176.300 0.092 0.000 1.064 523 M CA 1.601 56.922 55.300 0.034 0.000 1.109 523 M CB -0.994 31.610 32.600 0.006 0.000 1.396 523 M HN 0.189 nan 8.290 nan 0.000 0.430 524 T N 1.148 115.787 114.554 0.141 0.000 2.852 524 T HA 0.074 4.422 4.350 -0.003 0.000 0.256 524 T C 1.911 176.637 174.700 0.045 0.000 1.038 524 T CA 1.063 63.299 62.100 0.227 0.000 1.141 524 T CB -0.078 68.985 68.868 0.325 0.000 0.869 524 T HN 0.383 nan 8.240 nan 0.000 0.439 525 I N 1.364 121.807 120.570 -0.212 0.000 2.315 525 I HA -0.248 3.920 4.170 -0.003 0.000 0.251 525 I C 2.543 178.518 176.117 -0.236 0.000 1.125 525 I CA 1.437 62.451 61.300 -0.476 0.000 1.392 525 I CB -0.250 37.441 38.000 -0.515 0.000 1.065 525 I HN 0.244 nan 8.210 nan 0.000 0.424 526 K N 0.924 121.267 120.400 -0.095 0.000 2.067 526 K HA -0.182 4.137 4.320 -0.003 0.000 0.203 526 K C 2.011 178.644 176.600 0.056 0.000 1.048 526 K CA 1.147 57.420 56.287 -0.023 0.000 0.954 526 K CB 0.028 32.529 32.500 0.003 0.000 0.737 526 K HN -0.033 nan 8.250 nan 0.000 0.444 527 E N 1.128 121.414 120.200 0.143 0.000 2.204 527 E HA -0.119 4.230 4.350 -0.003 0.000 0.195 527 E C 1.683 178.490 176.600 0.344 0.000 0.990 527 E CA 0.765 57.363 56.400 0.329 0.000 0.821 527 E CB -0.069 29.902 29.700 0.451 0.000 0.750 527 E HN 0.447 nan 8.360 nan 0.000 0.477 528 I N -0.185 120.342 120.570 -0.072 0.000 2.406 528 I HA -0.187 3.982 4.170 -0.003 0.000 0.249 528 I C 1.620 177.712 176.117 -0.042 0.000 1.122 528 I CA 0.899 61.825 61.300 -0.622 0.000 1.431 528 I CB 0.077 37.352 38.000 -1.209 0.000 1.087 528 I HN 0.119 nan 8.210 nan 0.000 0.424 529 E N 1.045 121.244 120.200 -0.001 0.000 1.999 529 E HA -0.260 4.088 4.350 -0.003 0.000 0.194 529 E C 1.850 178.512 176.600 0.103 0.000 0.995 529 E CA 1.610 58.053 56.400 0.072 0.000 0.825 529 E CB -0.404 29.306 29.700 0.016 0.000 0.777 529 E HN 0.594 nan 8.360 nan 0.000 0.459 530 E N 1.123 121.374 120.200 0.085 0.000 2.331 530 E HA -0.198 4.150 4.350 -0.003 0.000 0.199 530 E C 1.384 178.030 176.600 0.076 0.000 1.008 530 E CA 1.081 57.525 56.400 0.073 0.000 0.843 530 E CB -0.140 29.598 29.700 0.064 0.000 0.761 530 E HN 0.119 nan 8.360 nan 0.000 0.507 531 K N -0.924 119.564 120.400 0.147 0.000 2.402 531 K HA 0.139 4.457 4.320 -0.003 0.000 0.203 531 K C -0.218 176.345 176.600 -0.062 0.000 1.077 531 K CA -0.003 56.326 56.287 0.070 0.000 1.051 531 K CB 0.731 33.322 32.500 0.152 0.000 0.907 531 K HN 0.080 nan 8.250 nan 0.000 0.554 532 Y N -0.196 120.163 120.300 0.097 0.000 2.809 532 Y HA 0.201 4.750 4.550 -0.003 0.000 0.251 532 Y C 0.796 176.756 175.900 0.100 0.000 1.136 532 Y CA -0.488 57.708 58.100 0.161 0.000 1.185 532 Y CB 1.319 39.976 38.460 0.328 0.000 1.260 532 Y HN 0.127 nan 8.280 nan 0.000 0.576 533 G N 0.701 109.570 108.800 0.114 0.000 2.361 533 G HA2 -0.351 3.608 3.960 -0.003 0.000 0.294 533 G HA3 -0.351 3.608 3.960 -0.003 0.000 0.294 533 G C -0.145 174.721 174.900 -0.057 0.000 1.004 533 G CA 0.395 45.497 45.100 0.004 0.000 0.870 533 G HN 0.284 nan 8.290 nan 0.000 0.510 534 F N -0.887 119.077 119.950 0.024 0.000 2.399 534 F HA 0.626 5.152 4.527 -0.003 0.000 0.328 534 F C 0.667 176.446 175.800 -0.035 0.000 1.084 534 F CA -0.817 57.183 58.000 -0.001 0.000 1.053 534 F CB 1.749 40.721 39.000 -0.045 0.000 1.209 534 F HN -0.030 nan 8.300 nan 0.000 0.502 535 K N 2.381 122.871 120.400 0.150 0.000 2.473 535 K HA 0.404 4.722 4.320 -0.003 0.000 0.246 535 K C -1.529 174.995 176.600 -0.126 0.000 1.011 535 K CA -0.393 55.886 56.287 -0.013 0.000 0.984 535 K CB 0.511 32.985 32.500 -0.044 0.000 1.250 535 K HN 0.376 nan 8.250 nan 0.000 0.454 536 V N 7.067 126.909 119.914 -0.120 0.000 2.486 536 V HA -0.109 4.009 4.120 -0.003 0.000 0.290 536 V C 1.633 177.561 176.094 -0.276 0.000 0.991 536 V CA 0.150 62.349 62.300 -0.168 0.000 1.142 536 V CB -0.686 30.968 31.823 -0.282 0.000 0.926 536 V HN 0.683 nan 8.190 nan 0.000 0.472 537 I N 4.603 124.973 120.570 -0.333 0.000 2.265 537 I HA -0.007 4.162 4.170 -0.003 0.000 0.225 537 I C 0.645 176.513 176.117 -0.415 0.000 1.061 537 I CA 1.302 62.239 61.300 -0.605 0.000 1.357 537 I CB -0.740 36.802 38.000 -0.763 0.000 1.150 537 I HN 0.607 nan 8.210 nan 0.000 0.402 538 Y N 0.584 120.528 120.300 -0.593 0.000 2.567 538 Y HA 0.595 5.143 4.550 -0.003 0.000 0.333 538 Y C -0.158 175.747 175.900 0.009 0.000 1.106 538 Y CA -1.568 56.285 58.100 -0.413 0.000 1.157 538 Y CB 1.696 39.629 38.460 -0.879 0.000 1.277 538 Y HN 0.179 nan 8.280 nan 0.000 0.490 539 S N 2.970 118.278 115.700 -0.653 0.000 2.537 539 S HA 0.519 4.988 4.470 -0.003 0.000 0.271 539 S C -2.410 171.828 174.600 -0.604 0.000 1.148 539 S CA -0.593 57.298 58.200 -0.515 0.000 0.868 539 S CB 1.348 64.400 63.200 -0.247 0.000 1.115 539 S HN 0.833 nan 8.310 nan 0.000 0.461 540 D N 1.152 121.346 120.400 -0.342 0.000 2.654 540 D HA 0.389 5.027 4.640 -0.003 0.000 0.231 540 D C -0.338 175.924 176.300 -0.063 0.000 1.239 540 D CA 0.116 54.025 54.000 -0.151 0.000 0.790 540 D CB 2.005 42.758 40.800 -0.078 0.000 1.480 540 D HN 0.684 nan 8.370 nan 0.000 0.442 541 T N 0.880 115.410 114.554 -0.040 0.000 2.902 541 T HA 0.172 4.520 4.350 -0.003 0.000 0.317 541 T C 0.756 175.413 174.700 -0.071 0.000 1.064 541 T CA 1.692 63.754 62.100 -0.063 0.000 1.130 541 T CB 0.509 69.327 68.868 -0.084 0.000 1.073 541 T HN 0.770 nan 8.240 nan 0.000 0.524 542 D N 1.628 121.980 120.400 -0.079 0.000 3.598 542 D HA -0.104 4.534 4.640 -0.003 0.000 0.217 542 D C 0.531 176.888 176.300 0.096 0.000 1.006 542 D CA 2.621 56.603 54.000 -0.029 0.000 2.236 542 D CB -1.455 39.304 40.800 -0.068 0.000 1.213 542 D HN 1.199 nan 8.370 nan 0.000 0.510 543 G N -1.341 107.449 108.800 -0.015 0.000 2.947 543 G HA2 0.694 4.652 3.960 -0.003 0.000 0.293 543 G HA3 0.694 4.652 3.960 -0.003 0.000 0.293 543 G C -1.118 173.666 174.900 -0.193 0.000 1.243 543 G CA -0.119 44.806 45.100 -0.291 0.000 0.802 543 G HN 1.011 nan 8.290 nan 0.000 0.560 544 F N -2.801 116.668 119.950 -0.802 0.000 2.842 544 F HA 0.731 5.257 4.527 -0.003 0.000 0.319 544 F C -2.260 173.224 175.800 -0.527 0.000 1.159 544 F CA -1.986 55.725 58.000 -0.481 0.000 0.902 544 F CB 0.756 39.562 39.000 -0.322 0.000 1.311 544 F HN 0.436 nan 8.300 nan 0.000 0.453 545 F N 1.560 121.567 119.950 0.096 0.000 2.470 545 F HA 0.945 5.471 4.527 -0.003 0.000 0.329 545 F C 0.412 176.232 175.800 0.034 0.000 1.072 545 F CA -0.336 57.673 58.000 0.015 0.000 0.989 545 F CB 1.893 40.834 39.000 -0.100 0.000 1.193 545 F HN 0.974 nan 8.300 nan 0.000 0.481 546 A N 0.890 123.829 122.820 0.198 0.000 2.566 546 A HA 0.780 5.098 4.320 -0.003 0.000 0.290 546 A C -0.943 176.821 177.584 0.298 0.000 1.071 546 A CA -0.471 51.667 52.037 0.170 0.000 0.658 546 A CB 1.804 20.930 19.000 0.209 0.000 1.285 546 A HN 0.784 nan 8.150 nan 0.000 0.427 547 T N -0.656 114.129 114.554 0.386 0.000 2.733 547 T HA 0.543 4.891 4.350 -0.003 0.000 0.312 547 T C -1.907 172.908 174.700 0.191 0.000 1.590 547 T CA -0.386 61.964 62.100 0.416 0.000 1.005 547 T CB 0.710 69.769 68.868 0.318 0.000 1.528 547 T HN 0.864 nan 8.240 nan 0.000 0.496 548 I N 3.249 123.804 120.570 -0.024 0.000 2.388 548 I HA 0.333 4.501 4.170 -0.003 0.000 0.281 548 I C -2.272 173.871 176.117 0.043 0.000 1.046 548 I CA -2.198 59.008 61.300 -0.155 0.000 1.187 548 I CB 1.478 39.239 38.000 -0.399 0.000 1.351 548 I HN 0.450 nan 8.210 nan 0.000 0.472 549 P HA -0.115 nan 4.420 nan 0.000 0.257 549 P C 0.521 177.881 177.300 0.100 0.000 1.144 549 P CA 0.874 64.089 63.100 0.191 0.000 0.761 549 P CB 0.190 32.013 31.700 0.205 0.000 0.734 550 G N 2.559 111.419 108.800 0.101 0.000 2.402 550 G HA2 0.183 4.142 3.960 -0.003 0.000 0.241 550 G HA3 0.183 4.142 3.960 -0.003 0.000 0.241 550 G C -0.218 174.715 174.900 0.055 0.000 0.871 550 G CA -0.131 45.008 45.100 0.067 0.000 1.232 550 G HN 0.796 nan 8.290 nan 0.000 0.369 551 A N 2.738 125.603 122.820 0.074 0.000 2.560 551 A HA 0.600 4.919 4.320 -0.003 0.000 0.300 551 A C -0.209 177.432 177.584 0.095 0.000 1.062 551 A CA -0.401 51.672 52.037 0.060 0.000 0.767 551 A CB 0.972 19.991 19.000 0.031 0.000 1.288 551 A HN 0.543 nan 8.150 nan 0.000 0.396 552 D N 1.880 122.324 120.400 0.073 0.000 2.478 552 D HA 0.216 4.854 4.640 -0.003 0.000 0.234 552 D C 1.588 177.956 176.300 0.113 0.000 1.154 552 D CA 0.880 54.930 54.000 0.084 0.000 0.874 552 D CB 0.884 41.712 40.800 0.047 0.000 1.198 552 D HN 0.788 nan 8.370 nan 0.000 0.455 553 A N 1.908 124.820 122.820 0.152 0.000 2.234 553 A HA -0.209 4.109 4.320 -0.003 0.000 0.216 553 A C 1.824 179.339 177.584 -0.114 0.000 1.167 553 A CA 1.362 53.498 52.037 0.165 0.000 0.698 553 A CB -0.332 18.820 19.000 0.254 0.000 0.779 553 A HN 0.680 nan 8.150 nan 0.000 0.475 554 E N -1.317 118.855 120.200 -0.047 0.000 2.132 554 E HA -0.057 4.291 4.350 -0.003 0.000 0.193 554 E C 1.854 178.428 176.600 -0.044 0.000 0.951 554 E CA 0.899 57.250 56.400 -0.082 0.000 0.843 554 E CB 0.153 29.824 29.700 -0.047 0.000 0.807 554 E HN 0.507 nan 8.360 nan 0.000 0.467 555 T N 1.188 115.740 114.554 -0.003 0.000 2.720 555 T HA -0.181 4.167 4.350 -0.003 0.000 0.268 555 T C 1.865 176.585 174.700 0.033 0.000 1.037 555 T CA 1.326 63.432 62.100 0.010 0.000 1.144 555 T CB -0.407 68.466 68.868 0.008 0.000 0.864 555 T HN 0.068 nan 8.240 nan 0.000 0.444 556 V N 1.410 121.364 119.914 0.066 0.000 2.255 556 V HA -0.243 3.876 4.120 -0.003 0.000 0.247 556 V C 2.334 178.555 176.094 0.212 0.000 1.051 556 V CA 1.935 64.332 62.300 0.161 0.000 1.018 556 V CB -0.433 31.578 31.823 0.313 0.000 0.641 556 V HN 0.471 nan 8.190 nan 0.000 0.445 557 K N 0.169 120.590 120.400 0.034 0.000 2.032 557 K HA -0.184 4.134 4.320 -0.003 0.000 0.209 557 K C 2.484 179.060 176.600 -0.040 0.000 1.048 557 K CA 2.155 58.397 56.287 -0.076 0.000 0.927 557 K CB -0.495 31.828 32.500 -0.295 0.000 0.712 557 K HN 0.581 nan 8.250 nan 0.000 0.441 558 K N 1.526 121.914 120.400 -0.019 0.000 2.057 558 K HA -0.179 4.139 4.320 -0.003 0.000 0.207 558 K C 2.293 178.947 176.600 0.090 0.000 1.049 558 K CA 2.240 58.530 56.287 0.005 0.000 0.931 558 K CB -1.313 31.188 32.500 0.003 0.000 0.714 558 K HN 0.358 nan 8.250 nan 0.000 0.440 559 K N 0.505 121.003 120.400 0.164 0.000 2.217 559 K HA 0.441 4.760 4.320 -0.003 0.000 0.202 559 K C 2.624 179.485 176.600 0.436 0.000 1.051 559 K CA 1.447 57.920 56.287 0.310 0.000 0.952 559 K CB -0.963 31.692 32.500 0.258 0.000 0.736 559 K HN 0.725 nan 8.250 nan 0.000 0.453 560 A N 1.114 124.156 122.820 0.369 0.000 1.821 560 A HA -0.059 4.259 4.320 -0.003 0.000 0.215 560 A C 2.351 179.982 177.584 0.078 0.000 1.214 560 A CA 1.969 54.136 52.037 0.217 0.000 0.608 560 A CB -0.418 18.693 19.000 0.185 0.000 0.862 560 A HN 0.411 nan 8.150 nan 0.000 0.448 561 M N 0.134 119.727 119.600 -0.012 0.000 2.252 561 M HA -0.227 4.251 4.480 -0.003 0.000 0.257 561 M C 1.778 178.075 176.300 -0.004 0.000 1.077 561 M CA 1.581 56.845 55.300 -0.060 0.000 1.066 561 M CB -1.651 30.879 32.600 -0.117 0.000 1.380 561 M HN 0.570 nan 8.290 nan 0.000 0.412 562 E N -0.601 119.646 120.200 0.078 0.000 2.015 562 E HA -0.198 4.151 4.350 -0.003 0.000 0.191 562 E C 1.845 178.480 176.600 0.058 0.000 0.991 562 E CA 1.170 57.655 56.400 0.141 0.000 0.802 562 E CB -0.402 29.493 29.700 0.325 0.000 0.759 562 E HN 0.400 nan 8.360 nan 0.000 0.447 563 F N 2.201 121.958 119.950 -0.322 0.000 2.087 563 F HA -0.285 4.240 4.527 -0.003 0.000 0.299 563 F C 1.976 177.633 175.800 -0.239 0.000 1.100 563 F CA 1.468 59.094 58.000 -0.624 0.000 1.226 563 F CB -0.497 38.068 39.000 -0.725 0.000 0.983 563 F HN -0.057 nan 8.300 nan 0.000 0.479 564 L N 0.254 121.305 121.223 -0.288 0.000 1.976 564 L HA -0.373 3.965 4.340 -0.003 0.000 0.223 564 L C 2.562 179.240 176.870 -0.321 0.000 1.081 564 L CA 2.397 57.021 54.840 -0.360 0.000 0.784 564 L CB -0.923 41.025 42.059 -0.186 0.000 0.896 564 L HN 0.133 nan 8.230 nan 0.000 0.438 565 K N -1.323 118.982 120.400 -0.160 0.000 2.113 565 K HA -0.272 4.046 4.320 -0.003 0.000 0.208 565 K C 1.920 178.481 176.600 -0.065 0.000 1.047 565 K CA 1.850 58.083 56.287 -0.091 0.000 0.928 565 K CB -0.490 31.999 32.500 -0.018 0.000 0.716 565 K HN 0.227 nan 8.250 nan 0.000 0.446 566 Y N 2.555 122.727 120.300 -0.214 0.000 2.073 566 Y HA -0.255 4.293 4.550 -0.003 0.000 0.257 566 Y C 1.940 177.691 175.900 -0.248 0.000 1.093 566 Y CA 1.606 59.606 58.100 -0.166 0.000 1.076 566 Y CB -0.893 37.510 38.460 -0.095 0.000 0.984 566 Y HN -0.012 nan 8.280 nan 0.000 0.478 567 I N 0.751 120.675 120.570 -1.077 0.000 2.502 567 I HA -0.250 3.918 4.170 -0.003 0.000 0.258 567 I C 1.739 177.552 176.117 -0.506 0.000 1.172 567 I CA 1.706 62.428 61.300 -0.963 0.000 1.430 567 I CB -1.564 35.885 38.000 -0.919 0.000 1.086 567 I HN 0.201 nan 8.210 nan 0.000 0.440 568 N N 1.652 120.105 118.700 -0.412 0.000 2.106 568 N HA -0.012 4.727 4.740 -0.003 0.000 0.188 568 N C 1.876 177.281 175.510 -0.176 0.000 1.029 568 N CA 1.879 54.775 53.050 -0.256 0.000 0.848 568 N CB -0.528 37.826 38.487 -0.222 0.000 1.007 568 N HN 0.539 nan 8.380 nan 0.000 0.423 569 A N 0.140 122.871 122.820 -0.148 0.000 2.209 569 A HA -0.061 4.257 4.320 -0.003 0.000 0.212 569 A C 1.966 179.499 177.584 -0.085 0.000 1.158 569 A CA 0.864 52.851 52.037 -0.084 0.000 0.742 569 A CB -0.247 18.733 19.000 -0.033 0.000 0.790 569 A HN 0.239 nan 8.150 nan 0.000 0.472 570 K N -0.376 119.929 120.400 -0.160 0.000 2.102 570 K HA 0.198 4.516 4.320 -0.003 0.000 0.208 570 K C 0.481 177.027 176.600 -0.090 0.000 1.027 570 K CA -0.109 56.086 56.287 -0.153 0.000 0.958 570 K CB -0.261 32.030 32.500 -0.348 0.000 0.819 570 K HN 0.404 nan 8.250 nan 0.000 0.453 571 L N 2.585 123.752 121.223 -0.094 0.000 2.489 571 L HA 0.007 4.345 4.340 -0.003 0.000 0.285 571 L C -1.832 175.028 176.870 -0.017 0.000 1.259 571 L CA -1.506 53.340 54.840 0.010 0.000 0.828 571 L CB -0.351 41.739 42.059 0.052 0.000 1.094 571 L HN 0.263 nan 8.230 nan 0.000 0.524 572 P HA -0.111 nan 4.420 nan 0.000 0.276 572 P C 0.553 177.791 177.300 -0.103 0.000 1.286 572 P CA 0.508 63.562 63.100 -0.076 0.000 0.883 572 P CB 0.294 31.903 31.700 -0.152 0.000 1.125 573 G N -0.809 107.916 108.800 -0.125 0.000 2.424 573 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.214 573 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.214 573 G C 1.496 176.318 174.900 -0.129 0.000 1.202 573 G CA 0.938 45.969 45.100 -0.115 0.000 0.793 573 G HN 0.546 nan 8.290 nan 0.000 0.534 574 A N 0.519 123.241 122.820 -0.164 0.000 1.845 574 A HA 0.186 4.505 4.320 -0.003 0.000 0.215 574 A C 1.333 178.827 177.584 -0.151 0.000 1.195 574 A CA 0.456 52.393 52.037 -0.166 0.000 0.616 574 A CB -0.719 18.155 19.000 -0.211 0.000 0.832 574 A HN 0.307 nan 8.150 nan 0.000 0.443 575 L N 0.750 121.862 121.223 -0.185 0.000 2.615 575 L HA 0.126 4.464 4.340 -0.003 0.000 0.271 575 L C 0.402 177.237 176.870 -0.058 0.000 1.183 575 L CA 0.388 55.156 54.840 -0.120 0.000 0.933 575 L CB -0.043 41.887 42.059 -0.214 0.000 1.199 575 L HN 0.585 nan 8.230 nan 0.000 0.487 576 E N 3.518 123.699 120.200 -0.033 0.000 2.416 576 E HA 0.626 4.975 4.350 -0.003 0.000 0.273 576 E C -1.847 174.648 176.600 -0.175 0.000 0.935 576 E CA -0.970 55.366 56.400 -0.106 0.000 0.784 576 E CB 2.136 31.772 29.700 -0.107 0.000 1.301 576 E HN 0.290 nan 8.360 nan 0.000 0.454 577 L N 2.379 123.437 121.223 -0.275 0.000 2.386 577 L HA 0.448 4.786 4.340 -0.003 0.000 0.271 577 L C -1.339 175.358 176.870 -0.288 0.000 0.993 577 L CA -0.216 54.384 54.840 -0.401 0.000 0.819 577 L CB 1.701 43.427 42.059 -0.556 0.000 1.294 577 L HN 0.666 nan 8.230 nan 0.000 0.414 578 E N 2.711 122.747 120.200 -0.272 0.000 2.336 578 E HA 0.299 4.647 4.350 -0.003 0.000 0.267 578 E C -1.546 174.967 176.600 -0.145 0.000 0.906 578 E CA -0.915 55.385 56.400 -0.166 0.000 0.781 578 E CB 1.678 31.305 29.700 -0.122 0.000 1.261 578 E HN 0.436 nan 8.360 nan 0.000 0.436 579 Y N 1.723 121.917 120.300 -0.175 0.000 2.436 579 Y HA 0.055 4.604 4.550 -0.003 0.000 0.336 579 Y C 0.994 176.836 175.900 -0.095 0.000 1.049 579 Y CA 0.098 58.113 58.100 -0.142 0.000 1.294 579 Y CB 1.099 39.505 38.460 -0.088 0.000 1.179 579 Y HN 0.834 nan 8.280 nan 0.000 0.520 580 E N 4.444 124.328 120.200 -0.528 0.000 2.022 580 E HA 0.289 4.637 4.350 -0.003 0.000 0.190 580 E C 0.506 176.798 176.600 -0.513 0.000 0.973 580 E CA 1.440 57.636 56.400 -0.339 0.000 0.816 580 E CB -0.257 29.433 29.700 -0.017 0.000 0.781 580 E HN 0.821 nan 8.360 nan 0.000 0.456 581 G N -1.508 106.876 108.800 -0.694 0.000 2.570 581 G HA2 0.446 4.404 3.960 -0.003 0.000 0.310 581 G HA3 0.446 4.404 3.960 -0.003 0.000 0.310 581 G C -1.785 173.001 174.900 -0.190 0.000 1.266 581 G CA -0.405 44.395 45.100 -0.499 0.000 0.825 581 G HN 0.122 nan 8.290 nan 0.000 0.483 582 F N 0.341 120.165 119.950 -0.211 0.000 2.574 582 F HA 0.736 5.261 4.527 -0.003 0.000 0.313 582 F C -1.912 173.806 175.800 -0.137 0.000 1.130 582 F CA -1.428 56.601 58.000 0.047 0.000 0.936 582 F CB 1.940 41.047 39.000 0.178 0.000 1.219 582 F HN 0.361 nan 8.300 nan 0.000 0.445 583 Y N 5.248 125.295 120.300 -0.421 0.000 2.376 583 Y HA 0.264 4.812 4.550 -0.003 0.000 0.326 583 Y C 1.175 176.791 175.900 -0.473 0.000 0.970 583 Y CA -0.912 57.012 58.100 -0.293 0.000 1.248 583 Y CB 1.166 39.565 38.460 -0.102 0.000 1.117 583 Y HN 0.639 nan 8.280 nan 0.000 0.476 584 E N 2.490 122.532 120.200 -0.262 0.000 2.208 584 E HA -0.221 4.127 4.350 -0.003 0.000 0.202 584 E C 0.175 176.749 176.600 -0.043 0.000 1.014 584 E CA 1.406 57.714 56.400 -0.154 0.000 0.819 584 E CB 0.318 30.029 29.700 0.019 0.000 0.735 584 E HN 0.709 nan 8.360 nan 0.000 0.469 585 R N -2.519 117.980 120.500 -0.003 0.000 2.664 585 R HA 0.480 4.818 4.340 -0.003 0.000 0.266 585 R C -1.257 175.029 176.300 -0.024 0.000 1.046 585 R CA 0.127 56.246 56.100 0.033 0.000 0.885 585 R CB 1.810 32.136 30.300 0.043 0.000 1.254 585 R HN 0.099 nan 8.270 nan 0.000 0.465 586 G N 1.647 110.428 108.800 -0.031 0.000 2.377 586 G HA2 0.434 4.392 3.960 -0.003 0.000 0.297 586 G HA3 0.434 4.392 3.960 -0.003 0.000 0.297 586 G C -1.913 172.858 174.900 -0.215 0.000 1.547 586 G CA -0.727 44.191 45.100 -0.303 0.000 0.833 586 G HN 0.428 nan 8.290 nan 0.000 0.583 587 F N -1.023 118.685 119.950 -0.402 0.000 2.603 587 F HA 0.939 5.465 4.527 -0.003 0.000 0.317 587 F C -1.589 173.844 175.800 -0.612 0.000 1.066 587 F CA -2.538 55.323 58.000 -0.232 0.000 0.941 587 F CB 1.547 40.499 39.000 -0.081 0.000 1.291 587 F HN 0.356 nan 8.300 nan 0.000 0.472 588 F N 0.671 120.754 119.950 0.222 0.000 2.540 588 F HA 0.694 5.219 4.527 -0.003 0.000 0.317 588 F C -0.714 175.149 175.800 0.104 0.000 1.104 588 F CA -1.419 56.604 58.000 0.039 0.000 0.913 588 F CB 2.335 41.198 39.000 -0.229 0.000 1.170 588 F HN 0.384 nan 8.300 nan 0.000 0.450 589 V N 2.367 122.403 119.914 0.203 0.000 2.380 589 V HA 0.522 4.641 4.120 -0.003 0.000 0.268 589 V C -0.186 175.952 176.094 0.074 0.000 1.008 589 V CA -0.653 61.724 62.300 0.128 0.000 0.823 589 V CB 0.131 32.021 31.823 0.111 0.000 1.053 589 V HN 1.041 nan 8.190 nan 0.000 0.446 590 T N 2.373 116.972 114.554 0.075 0.000 0.541 590 T HA -0.189 4.159 4.350 -0.003 0.000 0.774 590 T C 0.226 174.971 174.700 0.075 0.000 0.992 590 T CA 0.164 62.310 62.100 0.078 0.000 4.077 590 T CB -0.327 68.581 68.868 0.067 0.000 2.303 590 T HN 0.762 nan 8.240 nan 0.000 0.398 591 K N 1.733 122.207 120.400 0.123 0.000 2.414 591 K HA 0.206 4.524 4.320 -0.003 0.000 0.272 591 K C 0.596 177.280 176.600 0.141 0.000 0.993 591 K CA -0.469 55.931 56.287 0.188 0.000 0.964 591 K CB 0.185 32.790 32.500 0.176 0.000 0.925 591 K HN 0.431 nan 8.250 nan 0.000 0.487 592 K N -0.244 120.305 120.400 0.248 0.000 3.273 592 K HA -0.254 4.064 4.320 -0.003 0.000 0.262 592 K C -0.457 176.094 176.600 -0.081 0.000 0.850 592 K CA 1.591 57.978 56.287 0.166 0.000 0.626 592 K CB -1.719 30.863 32.500 0.136 0.000 1.488 592 K HN 0.762 nan 8.250 nan 0.000 0.469 593 K N 0.595 120.931 120.400 -0.107 0.000 2.637 593 K HA 0.548 4.866 4.320 -0.003 0.000 0.248 593 K C -0.643 175.863 176.600 -0.157 0.000 0.971 593 K CA -0.500 55.672 56.287 -0.192 0.000 0.858 593 K CB 0.874 33.339 32.500 -0.058 0.000 1.170 593 K HN 0.329 nan 8.250 nan 0.000 0.443 594 Y N -1.960 118.196 120.300 -0.239 0.000 2.952 594 Y HA 0.805 5.354 4.550 -0.003 0.000 0.333 594 Y C -0.738 174.803 175.900 -0.598 0.000 1.505 594 Y CA -1.297 56.524 58.100 -0.465 0.000 1.102 594 Y CB 0.220 38.256 38.460 -0.707 0.000 2.289 594 Y HN 1.197 nan 8.280 nan 0.000 0.401 595 A N 0.300 122.779 122.820 -0.568 0.000 2.582 595 A HA 0.745 5.063 4.320 -0.003 0.000 0.297 595 A C -1.654 175.495 177.584 -0.725 0.000 1.059 595 A CA -0.133 51.532 52.037 -0.621 0.000 0.705 595 A CB 0.857 19.384 19.000 -0.789 0.000 1.279 595 A HN 1.962 nan 8.150 nan 0.000 0.404 596 V N -0.532 119.142 119.914 -0.398 0.000 3.181 596 V HA 0.907 5.025 4.120 -0.003 0.000 0.308 596 V C -0.493 175.579 176.094 -0.038 0.000 1.214 596 V CA -0.814 61.322 62.300 -0.273 0.000 1.053 596 V CB 1.943 33.577 31.823 -0.316 0.000 1.069 596 V HN 1.303 nan 8.190 nan 0.000 0.441 597 I N 1.662 122.269 120.570 0.063 0.000 2.610 597 I HA 0.518 4.686 4.170 -0.003 0.000 0.289 597 I C -0.911 175.247 176.117 0.069 0.000 1.163 597 I CA -0.261 61.076 61.300 0.061 0.000 1.044 597 I CB 1.979 39.983 38.000 0.006 0.000 1.251 597 I HN 1.124 nan 8.210 nan 0.000 0.424 598 D N 4.593 125.000 120.400 0.012 0.000 2.433 598 D HA 0.123 4.761 4.640 -0.003 0.000 0.255 598 D C 0.529 176.831 176.300 0.004 0.000 1.226 598 D CA -0.251 53.709 54.000 -0.065 0.000 1.015 598 D CB 0.622 41.336 40.800 -0.143 0.000 1.091 598 D HN 0.523 nan 8.370 nan 0.000 0.527 599 E N -1.178 119.049 120.200 0.044 0.000 2.409 599 E HA -0.137 4.212 4.350 -0.003 0.000 0.198 599 E C 0.493 177.124 176.600 0.051 0.000 1.024 599 E CA 0.865 57.316 56.400 0.086 0.000 0.861 599 E CB -0.188 29.602 29.700 0.149 0.000 0.788 599 E HN 0.695 nan 8.360 nan 0.000 0.521 600 E N -0.109 120.107 120.200 0.027 0.000 2.585 600 E HA 0.335 4.684 4.350 -0.003 0.000 0.206 600 E C 0.742 177.349 176.600 0.013 0.000 1.007 600 E CA -0.047 56.364 56.400 0.019 0.000 1.028 600 E CB 0.572 30.279 29.700 0.010 0.000 1.087 600 E HN 0.110 nan 8.360 nan 0.000 0.455 601 G N 2.298 111.107 108.800 0.015 0.000 2.488 601 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.237 601 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.237 601 G C -0.561 174.343 174.900 0.006 0.000 1.209 601 G CA -0.262 44.845 45.100 0.011 0.000 0.929 601 G HN 0.622 nan 8.290 nan 0.000 0.578 602 K N -0.432 119.970 120.400 0.004 0.000 6.999 602 K HA -0.162 4.156 4.320 -0.003 0.000 0.712 602 K C 0.075 176.678 176.600 0.006 0.000 2.465 602 K CA 0.998 57.287 56.287 0.003 0.000 1.780 602 K CB -1.199 31.300 32.500 -0.001 0.000 1.897 602 K HN 1.709 nan 8.250 nan 0.000 0.299 603 I N 3.291 123.860 120.570 -0.002 0.000 2.306 603 I HA 0.255 4.423 4.170 -0.003 0.000 0.288 603 I C 1.312 177.424 176.117 -0.008 0.000 1.036 603 I CA -0.414 60.878 61.300 -0.014 0.000 1.221 603 I CB 1.491 39.469 38.000 -0.036 0.000 1.385 603 I HN 0.738 nan 8.210 nan 0.000 0.472 604 T N 1.984 116.553 114.554 0.024 0.000 2.634 604 T HA 0.062 4.411 4.350 -0.003 0.000 0.243 604 T C 0.776 175.456 174.700 -0.033 0.000 1.121 604 T CA 0.815 62.935 62.100 0.032 0.000 1.315 604 T CB -0.566 68.381 68.868 0.133 0.000 0.944 604 T HN 0.771 nan 8.240 nan 0.000 0.402 605 T N 1.141 115.661 114.554 -0.056 0.000 0.541 605 T HA -0.110 4.239 4.350 -0.003 0.000 0.774 605 T C 0.420 174.999 174.700 -0.202 0.000 0.992 605 T CA 0.495 62.492 62.100 -0.172 0.000 4.077 605 T CB -0.363 68.389 68.868 -0.193 0.000 2.303 605 T HN 0.725 nan 8.240 nan 0.000 0.398 606 R N 0.234 120.512 120.500 -0.371 0.000 2.467 606 R HA 0.147 4.485 4.340 -0.003 0.000 0.253 606 R C 2.357 178.431 176.300 -0.377 0.000 0.910 606 R CA 0.351 56.277 56.100 -0.291 0.000 1.167 606 R CB -0.350 29.813 30.300 -0.228 0.000 1.748 606 R HN 0.715 nan 8.270 nan 0.000 0.465 607 G N 2.706 111.124 108.800 -0.637 0.000 2.672 607 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.218 607 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.218 607 G C 0.753 175.503 174.900 -0.250 0.000 1.238 607 G CA 1.260 46.032 45.100 -0.547 0.000 0.791 607 G HN 0.126 nan 8.290 nan 0.000 0.606 608 L N -0.913 120.202 121.223 -0.180 0.000 2.488 608 L HA 0.633 4.971 4.340 -0.003 0.000 0.250 608 L C 0.093 176.920 176.870 -0.070 0.000 1.280 608 L CA -1.225 53.560 54.840 -0.092 0.000 0.929 608 L CB 0.149 42.178 42.059 -0.050 0.000 1.200 608 L HN 0.259 nan 8.230 nan 0.000 0.495 609 E N 2.800 122.959 120.200 -0.069 0.000 2.016 609 E HA 0.376 4.724 4.350 -0.003 0.000 0.200 609 E C 1.236 177.820 176.600 -0.026 0.000 0.949 609 E CA 1.459 57.830 56.400 -0.048 0.000 0.879 609 E CB -0.000 29.674 29.700 -0.043 0.000 0.846 609 E HN 0.686 nan 8.360 nan 0.000 0.507 610 I N 0.631 121.193 120.570 -0.013 0.000 6.631 610 I HA -0.183 3.985 4.170 -0.003 0.000 0.126 610 I C 0.613 176.736 176.117 0.010 0.000 1.826 610 I CA -0.023 61.277 61.300 0.001 0.000 2.046 610 I CB -2.819 35.181 38.000 -0.001 0.000 3.516 610 I HN 0.027 nan 8.210 nan 0.000 0.172 611 V N 2.079 122.005 119.914 0.019 0.000 3.930 611 V HA 0.444 4.563 4.120 -0.003 0.000 0.279 611 V C 1.585 177.708 176.094 0.049 0.000 1.009 611 V CA 0.408 62.731 62.300 0.038 0.000 1.018 611 V CB 0.433 32.292 31.823 0.060 0.000 1.220 611 V HN 0.845 nan 8.190 nan 0.000 0.448 612 R N 0.802 121.346 120.500 0.073 0.000 2.688 612 R HA 0.481 4.819 4.340 -0.003 0.000 0.396 612 R C 0.904 177.260 176.300 0.093 0.000 1.081 612 R CA 0.571 56.717 56.100 0.077 0.000 1.093 612 R CB 0.290 30.637 30.300 0.079 0.000 1.338 612 R HN 0.872 nan 8.270 nan 0.000 0.613 613 R N -0.535 120.016 120.500 0.084 0.000 1.619 613 R HA -0.365 3.973 4.340 -0.003 0.000 0.059 613 R C 0.608 176.970 176.300 0.103 0.000 0.951 613 R CA 2.378 58.526 56.100 0.080 0.000 1.904 613 R CB -2.563 27.782 30.300 0.075 0.000 0.286 613 R HN 0.595 nan 8.270 nan 0.000 0.719 614 D N -2.080 118.393 120.400 0.122 0.000 2.447 614 D HA 0.440 5.078 4.640 -0.003 0.000 0.265 614 D C 0.669 177.138 176.300 0.281 0.000 1.250 614 D CA 0.279 54.367 54.000 0.147 0.000 1.046 614 D CB 0.091 40.994 40.800 0.172 0.000 1.095 614 D HN 0.939 nan 8.370 nan 0.000 0.555 615 W N 0.413 121.759 121.300 0.077 0.000 3.223 615 W HA 0.187 4.846 4.660 -0.003 0.000 0.249 615 W C 2.275 178.826 176.519 0.053 0.000 1.331 615 W CA 0.431 57.812 57.345 0.061 0.000 1.522 615 W CB -1.147 28.351 29.460 0.064 0.000 1.098 615 W HN 0.764 nan 8.180 nan 0.000 0.729 616 S N -0.920 114.926 115.700 0.243 0.000 1.887 616 S HA -0.439 4.029 4.470 -0.003 0.000 0.215 616 S C 1.131 175.780 174.600 0.083 0.000 0.989 616 S CA 3.917 62.193 58.200 0.126 0.000 1.659 616 S CB -1.126 62.125 63.200 0.086 0.000 2.260 616 S HN 0.741 nan 8.310 nan 0.000 0.556 617 E N -1.164 119.099 120.200 0.105 0.000 0.480 617 E HA 0.252 4.600 4.350 -0.003 0.000 0.138 617 E C 0.997 177.609 176.600 0.019 0.000 2.513 617 E CA 0.355 56.781 56.400 0.043 0.000 1.528 617 E CB -1.339 28.343 29.700 -0.029 0.000 0.466 617 E HN 0.744 nan 8.360 nan 0.000 0.915 618 I N 1.764 122.320 120.570 -0.023 0.000 2.584 618 I HA 0.232 4.400 4.170 -0.003 0.000 0.255 618 I C 3.052 179.139 176.117 -0.050 0.000 1.145 618 I CA 1.323 62.596 61.300 -0.045 0.000 1.462 618 I CB -0.060 37.909 38.000 -0.050 0.000 1.102 618 I HN 0.693 nan 8.210 nan 0.000 0.433 619 A N 1.212 124.017 122.820 -0.024 0.000 1.865 619 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 619 A C 2.164 179.692 177.584 -0.093 0.000 1.191 619 A CA 1.549 53.563 52.037 -0.037 0.000 0.623 619 A CB -0.423 18.573 19.000 -0.008 0.000 0.826 619 A HN 0.200 nan 8.150 nan 0.000 0.444 620 K N -0.029 120.297 120.400 -0.124 0.000 2.585 620 K HA -0.079 4.239 4.320 -0.003 0.000 0.194 620 K C 1.247 177.592 176.600 -0.424 0.000 1.037 620 K CA 1.058 57.182 56.287 -0.271 0.000 0.964 620 K CB -0.056 32.250 32.500 -0.324 0.000 0.787 620 K HN 0.724 nan 8.250 nan 0.000 0.488 621 E N -0.786 119.241 120.200 -0.287 0.000 2.288 621 E HA -0.032 4.316 4.350 -0.003 0.000 0.200 621 E C 1.686 178.185 176.600 -0.168 0.000 0.880 621 E CA 0.787 57.019 56.400 -0.280 0.000 0.971 621 E CB 0.135 29.714 29.700 -0.202 0.000 0.954 621 E HN 0.258 nan 8.360 nan 0.000 0.489 622 T N 0.048 114.534 114.554 -0.112 0.000 3.035 622 T HA -0.152 4.196 4.350 -0.003 0.000 0.268 622 T C 1.904 176.564 174.700 -0.068 0.000 1.109 622 T CA 1.047 63.104 62.100 -0.073 0.000 1.119 622 T CB 0.039 68.879 68.868 -0.047 0.000 0.900 622 T HN -0.059 nan 8.240 nan 0.000 0.503 623 Q N 2.247 121.994 119.800 -0.088 0.000 2.050 623 Q HA 0.039 4.378 4.340 -0.003 0.000 0.202 623 Q C 2.440 178.401 176.000 -0.066 0.000 0.980 623 Q CA 2.001 57.761 55.803 -0.072 0.000 0.840 623 Q CB -0.942 27.740 28.738 -0.093 0.000 0.898 623 Q HN 0.585 nan 8.270 nan 0.000 0.424 624 A N 0.688 123.447 122.820 -0.102 0.000 1.902 624 A HA -0.194 4.125 4.320 -0.003 0.000 0.217 624 A C 2.053 179.605 177.584 -0.052 0.000 1.181 624 A CA 1.450 53.435 52.037 -0.086 0.000 0.623 624 A CB -0.546 18.376 19.000 -0.131 0.000 0.818 624 A HN 0.357 nan 8.150 nan 0.000 0.443 625 R N -0.227 120.239 120.500 -0.057 0.000 2.115 625 R HA -0.176 4.162 4.340 -0.003 0.000 0.239 625 R C 2.129 178.420 176.300 -0.015 0.000 1.133 625 R CA 1.756 57.835 56.100 -0.035 0.000 0.935 625 R CB -1.539 28.739 30.300 -0.037 0.000 0.853 625 R HN 0.426 nan 8.270 nan 0.000 0.433 626 V N 2.098 122.004 119.914 -0.013 0.000 2.214 626 V HA -0.272 3.847 4.120 -0.003 0.000 0.245 626 V C 2.722 178.833 176.094 0.029 0.000 1.047 626 V CA 2.050 64.351 62.300 0.003 0.000 0.998 626 V CB -0.805 31.017 31.823 -0.002 0.000 0.633 626 V HN 0.221 nan 8.190 nan 0.000 0.446 627 L N -0.347 120.903 121.223 0.045 0.000 2.010 627 L HA -0.319 4.019 4.340 -0.003 0.000 0.219 627 L C 2.650 179.562 176.870 0.069 0.000 1.077 627 L CA 2.271 57.167 54.840 0.094 0.000 0.773 627 L CB -0.753 41.337 42.059 0.051 0.000 0.892 627 L HN 0.431 nan 8.230 nan 0.000 0.436 628 E N -0.344 119.871 120.200 0.026 0.000 2.118 628 E HA -0.247 4.101 4.350 -0.003 0.000 0.195 628 E C 2.215 178.832 176.600 0.028 0.000 0.992 628 E CA 1.166 57.577 56.400 0.018 0.000 0.804 628 E CB -0.047 29.653 29.700 -0.000 0.000 0.741 628 E HN 0.528 nan 8.360 nan 0.000 0.458 629 A N 0.475 123.311 122.820 0.027 0.000 1.968 629 A HA -0.097 4.222 4.320 -0.003 0.000 0.217 629 A C 2.070 179.679 177.584 0.041 0.000 1.169 629 A CA 0.723 52.775 52.037 0.026 0.000 0.638 629 A CB -0.293 18.717 19.000 0.016 0.000 0.812 629 A HN 0.186 nan 8.150 nan 0.000 0.446 630 L N -0.937 120.326 121.223 0.068 0.000 2.068 630 L HA -0.052 4.286 4.340 -0.003 0.000 0.204 630 L C 2.470 179.423 176.870 0.138 0.000 1.076 630 L CA 0.710 55.611 54.840 0.102 0.000 0.753 630 L CB -0.313 41.840 42.059 0.156 0.000 0.910 630 L HN 0.378 nan 8.230 nan 0.000 0.439 631 L N -0.549 120.751 121.223 0.130 0.000 1.984 631 L HA -0.172 4.167 4.340 -0.003 0.000 0.207 631 L C 2.541 179.441 176.870 0.049 0.000 1.111 631 L CA 1.055 55.940 54.840 0.075 0.000 0.770 631 L CB -0.568 41.503 42.059 0.019 0.000 0.900 631 L HN 0.115 nan 8.230 nan 0.000 0.441 632 K N 0.251 120.672 120.400 0.035 0.000 1.977 632 K HA -0.243 4.075 4.320 -0.003 0.000 0.218 632 K C 1.776 178.395 176.600 0.031 0.000 1.051 632 K CA 2.351 58.656 56.287 0.029 0.000 0.953 632 K CB -0.193 32.321 32.500 0.022 0.000 0.727 632 K HN 0.292 nan 8.250 nan 0.000 0.445 633 D N -0.693 119.724 120.400 0.029 0.000 2.144 633 D HA -0.095 4.543 4.640 -0.003 0.000 0.199 633 D C 1.076 177.394 176.300 0.029 0.000 0.984 633 D CA 1.502 55.518 54.000 0.026 0.000 0.834 633 D CB -0.410 40.403 40.800 0.021 0.000 0.955 633 D HN 0.634 nan 8.370 nan 0.000 0.465 634 G N 1.521 110.344 108.800 0.038 0.000 2.305 634 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.287 634 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.287 634 G C -0.293 174.621 174.900 0.024 0.000 1.036 634 G CA 0.315 45.438 45.100 0.038 0.000 0.887 634 G HN 0.261 nan 8.290 nan 0.000 0.505 635 D N 0.203 120.616 120.400 0.022 0.000 2.477 635 D HA 0.386 5.024 4.640 -0.003 0.000 0.239 635 D C 1.966 178.277 176.300 0.018 0.000 1.102 635 D CA 0.183 54.193 54.000 0.017 0.000 0.901 635 D CB 1.042 41.852 40.800 0.015 0.000 1.026 635 D HN 0.275 nan 8.370 nan 0.000 0.515 636 V N 1.955 121.878 119.914 0.014 0.000 2.231 636 V HA -0.229 3.889 4.120 -0.003 0.000 0.248 636 V C 1.386 177.524 176.094 0.074 0.000 1.054 636 V CA 1.330 63.644 62.300 0.023 0.000 1.015 636 V CB -0.745 31.083 31.823 0.009 0.000 0.638 636 V HN 0.385 nan 8.190 nan 0.000 0.444 637 E N -0.022 120.222 120.200 0.073 0.000 2.428 637 E HA -0.052 4.296 4.350 -0.003 0.000 0.199 637 E C 1.347 177.960 176.600 0.021 0.000 1.172 637 E CA 0.178 56.615 56.400 0.061 0.000 0.941 637 E CB 0.070 29.791 29.700 0.035 0.000 1.001 637 E HN 0.551 nan 8.360 nan 0.000 0.501 638 K N -0.113 120.302 120.400 0.025 0.000 2.354 638 K HA 0.201 4.519 4.320 -0.003 0.000 0.210 638 K C 1.749 178.355 176.600 0.010 0.000 1.184 638 K CA 0.773 57.066 56.287 0.010 0.000 0.880 638 K CB -0.486 32.020 32.500 0.010 0.000 1.328 638 K HN 0.026 nan 8.250 nan 0.000 0.466 639 A N 0.840 123.670 122.820 0.017 0.000 1.917 639 A HA -0.147 4.172 4.320 -0.003 0.000 0.219 639 A C 2.166 179.762 177.584 0.021 0.000 1.182 639 A CA 2.131 54.176 52.037 0.013 0.000 0.633 639 A CB -0.928 18.076 19.000 0.007 0.000 0.819 639 A HN 0.054 nan 8.150 nan 0.000 0.448 640 V N -0.246 119.697 119.914 0.049 0.000 2.427 640 V HA -0.208 3.910 4.120 -0.003 0.000 0.248 640 V C 2.572 178.660 176.094 -0.010 0.000 1.051 640 V CA 1.956 64.290 62.300 0.058 0.000 1.048 640 V CB -0.812 31.104 31.823 0.154 0.000 0.666 640 V HN 0.491 nan 8.190 nan 0.000 0.456 641 R N -0.260 120.227 120.500 -0.023 0.000 2.115 641 R HA -0.011 4.327 4.340 -0.003 0.000 0.230 641 R C 2.216 178.501 176.300 -0.024 0.000 1.111 641 R CA 1.331 57.407 56.100 -0.041 0.000 0.976 641 R CB -0.358 29.920 30.300 -0.037 0.000 0.870 641 R HN 0.459 nan 8.270 nan 0.000 0.445 642 I N 0.429 120.991 120.570 -0.012 0.000 2.567 642 I HA -0.234 3.934 4.170 -0.003 0.000 0.257 642 I C 2.065 178.177 176.117 -0.009 0.000 1.184 642 I CA 0.911 62.205 61.300 -0.010 0.000 1.451 642 I CB -0.119 37.877 38.000 -0.007 0.000 1.089 642 I HN -0.034 nan 8.210 nan 0.000 0.441 643 V N 1.748 121.660 119.914 -0.004 0.000 2.273 643 V HA -0.227 3.891 4.120 -0.003 0.000 0.242 643 V C 2.422 178.516 176.094 -0.001 0.000 1.035 643 V CA 1.907 64.209 62.300 0.003 0.000 1.013 643 V CB -0.719 31.114 31.823 0.017 0.000 0.652 643 V HN 0.479 nan 8.190 nan 0.000 0.452 644 K N 0.681 121.073 120.400 -0.013 0.000 2.211 644 K HA -0.208 4.110 4.320 -0.003 0.000 0.204 644 K C 1.671 178.258 176.600 -0.021 0.000 1.047 644 K CA 1.964 58.238 56.287 -0.022 0.000 0.935 644 K CB -0.333 32.138 32.500 -0.048 0.000 0.728 644 K HN 0.519 nan 8.250 nan 0.000 0.452 645 E N 0.847 121.035 120.200 -0.020 0.000 2.285 645 E HA -0.042 4.306 4.350 -0.003 0.000 0.194 645 E C 1.658 178.250 176.600 -0.012 0.000 0.997 645 E CA 0.548 56.937 56.400 -0.018 0.000 0.845 645 E CB 0.309 29.998 29.700 -0.018 0.000 0.782 645 E HN 0.108 nan 8.360 nan 0.000 0.491 646 V N 0.789 120.698 119.914 -0.008 0.000 3.307 646 V HA -0.105 4.014 4.120 -0.003 0.000 0.253 646 V C 2.358 178.454 176.094 0.003 0.000 1.149 646 V CA 1.664 63.962 62.300 -0.003 0.000 1.112 646 V CB 0.219 32.040 31.823 -0.004 0.000 0.777 646 V HN 0.404 nan 8.190 nan 0.000 0.464 647 T N -2.386 112.170 114.554 0.004 0.000 3.055 647 T HA -0.087 4.261 4.350 -0.003 0.000 0.265 647 T C 1.462 176.159 174.700 -0.004 0.000 1.111 647 T CA 1.025 63.131 62.100 0.010 0.000 1.118 647 T CB -0.044 68.836 68.868 0.020 0.000 0.909 647 T HN 0.408 nan 8.240 nan 0.000 0.501 648 E N 0.430 120.622 120.200 -0.012 0.000 2.465 648 E HA 0.056 4.404 4.350 -0.003 0.000 0.191 648 E C 1.022 177.609 176.600 -0.023 0.000 1.053 648 E CA 0.059 56.446 56.400 -0.023 0.000 0.869 648 E CB 0.202 29.888 29.700 -0.025 0.000 0.977 648 E HN 0.376 nan 8.360 nan 0.000 0.483 649 K N -0.220 120.173 120.400 -0.012 0.000 2.363 649 K HA 0.060 4.378 4.320 -0.003 0.000 0.215 649 K C 2.178 178.786 176.600 0.014 0.000 1.179 649 K CA 0.391 56.677 56.287 -0.002 0.000 0.856 649 K CB -0.804 31.697 32.500 0.002 0.000 1.371 649 K HN 0.042 nan 8.250 nan 0.000 0.455 650 L N 1.487 122.727 121.223 0.027 0.000 2.042 650 L HA -0.051 4.288 4.340 -0.003 0.000 0.210 650 L C 2.235 179.160 176.870 0.091 0.000 1.076 650 L CA 2.426 57.309 54.840 0.071 0.000 0.749 650 L CB -1.903 40.196 42.059 0.065 0.000 0.893 650 L HN 0.135 nan 8.230 nan 0.000 0.432 651 S N -0.202 115.501 115.700 0.003 0.000 2.423 651 S HA -0.063 4.405 4.470 -0.003 0.000 0.231 651 S C 2.025 176.418 174.600 -0.345 0.000 1.014 651 S CA 1.078 59.215 58.200 -0.105 0.000 0.965 651 S CB -0.890 62.264 63.200 -0.077 0.000 0.785 651 S HN 0.626 nan 8.310 nan 0.000 0.495 652 K N 0.271 120.552 120.400 -0.198 0.000 2.487 652 K HA 0.273 4.592 4.320 -0.003 0.000 0.192 652 K C 0.362 176.902 176.600 -0.100 0.000 1.027 652 K CA 0.006 56.167 56.287 -0.211 0.000 1.054 652 K CB -1.538 30.912 32.500 -0.084 0.000 0.824 652 K HN 0.714 nan 8.250 nan 0.000 0.510 653 Y N -0.299 120.007 120.300 0.010 0.000 3.004 653 Y HA -0.299 4.249 4.550 -0.003 0.000 0.160 653 Y C 0.776 176.674 175.900 -0.005 0.000 1.739 653 Y CA 0.375 58.478 58.100 0.005 0.000 0.959 653 Y CB -1.776 36.690 38.460 0.011 0.000 1.460 653 Y HN 0.587 nan 8.280 nan 0.000 0.385 654 E N -0.379 119.902 120.200 0.134 0.000 2.502 654 E HA 0.093 4.442 4.350 -0.003 0.000 0.206 654 E C 0.482 177.100 176.600 0.029 0.000 0.821 654 E CA 0.022 56.460 56.400 0.064 0.000 1.354 654 E CB 0.805 30.528 29.700 0.038 0.000 1.336 654 E HN 0.154 nan 8.360 nan 0.000 0.675 655 V N 4.064 123.989 119.914 0.019 0.000 2.617 655 V HA 0.034 4.153 4.120 -0.003 0.000 0.304 655 V C -2.163 173.905 176.094 -0.043 0.000 1.040 655 V CA -1.265 61.024 62.300 -0.018 0.000 1.149 655 V CB 0.433 32.233 31.823 -0.038 0.000 0.914 655 V HN -0.019 nan 8.190 nan 0.000 0.487 656 P HA -0.021 nan 4.420 nan 0.000 0.272 656 P C -2.025 175.223 177.300 -0.087 0.000 1.210 656 P CA -0.473 62.599 63.100 -0.048 0.000 0.789 656 P CB -0.141 31.539 31.700 -0.033 0.000 0.849 657 P HA -0.136 nan 4.420 nan 0.000 0.213 657 P C 1.194 178.424 177.300 -0.117 0.000 1.176 657 P CA 1.448 64.489 63.100 -0.097 0.000 0.894 657 P CB -0.155 31.510 31.700 -0.058 0.000 0.771 658 E N 1.595 121.752 120.200 -0.071 0.000 2.273 658 E HA -0.198 4.151 4.350 -0.003 0.000 0.198 658 E C 1.261 177.807 176.600 -0.090 0.000 1.002 658 E CA 1.212 57.574 56.400 -0.063 0.000 0.828 658 E CB -1.053 28.645 29.700 -0.003 0.000 0.747 658 E HN 0.312 nan 8.360 nan 0.000 0.491 659 K N 0.490 120.830 120.400 -0.100 0.000 2.591 659 K HA 0.158 4.476 4.320 -0.003 0.000 0.197 659 K C 1.216 177.676 176.600 -0.232 0.000 1.026 659 K CA 0.128 56.349 56.287 -0.108 0.000 1.127 659 K CB 0.089 32.537 32.500 -0.086 0.000 0.871 659 K HN 0.228 nan 8.250 nan 0.000 0.507 660 L N -0.907 120.126 121.223 -0.315 0.000 3.076 660 L HA 0.165 4.503 4.340 -0.003 0.000 0.271 660 L C 0.772 177.447 176.870 -0.325 0.000 1.152 660 L CA -0.190 54.339 54.840 -0.518 0.000 0.996 660 L CB 0.319 41.879 42.059 -0.832 0.000 1.453 660 L HN -0.110 nan 8.230 nan 0.000 0.571 661 V N 2.544 122.254 119.914 -0.340 0.000 2.399 661 V HA 0.051 4.170 4.120 -0.003 0.000 0.245 661 V C 0.709 176.396 176.094 -0.679 0.000 1.089 661 V CA 0.456 62.485 62.300 -0.452 0.000 1.196 661 V CB -1.070 30.522 31.823 -0.385 0.000 1.221 661 V HN 0.147 nan 8.190 nan 0.000 0.482 662 I N 5.842 126.009 120.570 -0.671 0.000 2.792 662 I HA 0.002 4.170 4.170 -0.003 0.000 0.284 662 I C 0.548 176.396 176.117 -0.449 0.000 1.166 662 I CA 0.121 61.085 61.300 -0.560 0.000 1.375 662 I CB -0.163 37.444 38.000 -0.654 0.000 1.421 662 I HN 0.597 nan 8.210 nan 0.000 0.544 663 H N 6.170 125.183 119.070 -0.094 0.000 3.198 663 H HA 0.336 4.890 4.556 -0.003 0.000 0.255 663 H C 0.533 175.875 175.328 0.023 0.000 1.729 663 H CA 0.128 56.157 56.048 -0.032 0.000 1.495 663 H CB -0.398 29.354 29.762 -0.017 0.000 1.807 663 H HN 0.785 nan 8.280 nan 0.000 0.554 664 E N -0.097 120.196 120.200 0.155 0.000 2.433 664 E HA 0.763 5.111 4.350 -0.003 0.000 0.273 664 E C -0.248 176.446 176.600 0.156 0.000 0.950 664 E CA -0.328 56.168 56.400 0.160 0.000 0.796 664 E CB 1.801 31.610 29.700 0.180 0.000 1.330 664 E HN 0.635 nan 8.360 nan 0.000 0.455 665 Q N -2.204 117.655 119.800 0.098 0.000 2.890 665 Q HA 0.971 5.309 4.340 -0.003 0.000 0.332 665 Q C -0.509 175.493 176.000 0.004 0.000 0.784 665 Q CA 0.579 56.410 55.803 0.047 0.000 0.880 665 Q CB -0.618 28.130 28.738 0.017 0.000 1.367 665 Q HN 2.599 nan 8.270 nan 0.000 0.491 679 H N -0.473 118.520 119.070 -0.128 0.000 2.326 679 H HA 0.164 4.719 4.556 -0.003 0.000 0.301 679 H C 1.649 176.883 175.328 -0.157 0.000 1.081 679 H CA 2.010 57.972 56.048 -0.143 0.000 1.334 679 H CB -1.176 28.541 29.762 -0.075 0.000 1.385 679 H HN 0.212 nan 8.280 nan 0.000 0.504 680 V N 0.842 120.855 119.914 0.165 0.000 3.577 680 V HA 0.554 4.672 4.120 -0.003 0.000 0.294 680 V C 2.228 178.284 176.094 -0.063 0.000 1.317 680 V CA 0.744 63.113 62.300 0.115 0.000 1.169 680 V CB -1.115 30.847 31.823 0.232 0.000 1.011 680 V HN 0.744 nan 8.190 nan 0.000 0.426 681 A N 0.114 122.838 122.820 -0.161 0.000 1.836 681 A HA -0.142 4.177 4.320 -0.003 0.000 0.215 681 A C 2.213 179.728 177.584 -0.114 0.000 1.214 681 A CA 2.389 54.334 52.037 -0.153 0.000 0.636 681 A CB -0.806 18.079 19.000 -0.192 0.000 0.847 681 A HN 0.568 nan 8.150 nan 0.000 0.451 682 V N -0.287 119.537 119.914 -0.150 0.000 2.719 682 V HA -0.062 4.056 4.120 -0.003 0.000 0.252 682 V C 2.888 178.937 176.094 -0.074 0.000 1.065 682 V CA 1.353 63.591 62.300 -0.103 0.000 1.086 682 V CB -1.194 30.557 31.823 -0.119 0.000 0.700 682 V HN 0.694 nan 8.190 nan 0.000 0.467 683 A N 1.096 123.861 122.820 -0.092 0.000 1.849 683 A HA -0.313 4.005 4.320 -0.003 0.000 0.216 683 A C 2.476 180.049 177.584 -0.018 0.000 1.225 683 A CA 3.227 55.237 52.037 -0.045 0.000 0.653 683 A CB -1.146 17.837 19.000 -0.029 0.000 0.844 683 A HN 0.471 nan 8.150 nan 0.000 0.453 684 K N -1.054 119.339 120.400 -0.011 0.000 2.211 684 K HA -0.056 4.262 4.320 -0.003 0.000 0.204 684 K C 2.067 178.665 176.600 -0.003 0.000 1.047 684 K CA 2.267 58.553 56.287 -0.002 0.000 0.935 684 K CB -1.653 30.849 32.500 0.004 0.000 0.728 684 K HN 0.975 nan 8.250 nan 0.000 0.452 685 R N 0.100 120.592 120.500 -0.013 0.000 2.808 685 R HA 0.524 4.862 4.340 -0.003 0.000 0.215 685 R C 1.473 177.779 176.300 0.011 0.000 1.569 685 R CA 1.212 57.308 56.100 -0.007 0.000 1.396 685 R CB -1.721 28.568 30.300 -0.018 0.000 1.048 685 R HN 1.178 nan 8.270 nan 0.000 0.501 686 L N -3.091 118.142 121.223 0.017 0.000 3.510 686 L HA 0.847 5.185 4.340 -0.003 0.000 0.324 686 L C 0.932 177.818 176.870 0.028 0.000 1.307 686 L CA 0.186 55.046 54.840 0.034 0.000 1.011 686 L CB -0.539 41.549 42.059 0.048 0.000 1.422 686 L HN 0.775 nan 8.230 nan 0.000 0.617 687 A N -0.355 122.476 122.820 0.019 0.000 3.444 687 A HA 1.015 5.333 4.320 -0.003 0.000 0.189 687 A C 0.891 178.484 177.584 0.015 0.000 1.542 687 A CA 0.162 52.209 52.037 0.016 0.000 0.867 687 A CB 0.024 19.032 19.000 0.012 0.000 1.712 687 A HN 1.844 nan 8.150 nan 0.000 0.556 698 V N 0.570 120.415 119.914 -0.115 0.000 3.106 698 V HA 0.844 4.963 4.120 -0.003 0.000 0.280 698 V C -1.146 174.953 176.094 0.008 0.000 1.525 698 V CA -0.571 61.698 62.300 -0.051 0.000 0.999 698 V CB 1.203 32.995 31.823 -0.052 0.000 1.186 698 V HN 1.908 nan 8.190 nan 0.000 0.448 699 I N 1.134 121.729 120.570 0.042 0.000 2.752 699 I HA 0.796 4.964 4.170 -0.003 0.000 0.290 699 I C 0.127 176.294 176.117 0.084 0.000 1.507 699 I CA -0.295 61.035 61.300 0.051 0.000 1.038 699 I CB 0.936 38.954 38.000 0.029 0.000 1.390 699 I HN 1.264 nan 8.210 nan 0.000 0.435 700 S N 2.329 118.060 115.700 0.052 0.000 2.598 700 S HA 0.762 5.230 4.470 -0.003 0.000 0.256 700 S C -0.394 174.227 174.600 0.036 0.000 1.350 700 S CA 0.872 59.076 58.200 0.006 0.000 0.984 700 S CB 0.432 63.600 63.200 -0.053 0.000 0.930 700 S HN 2.131 nan 8.310 nan 0.000 0.577 701 Y N -4.387 115.843 120.300 -0.117 0.000 2.573 701 Y HA 0.596 5.144 4.550 -0.003 0.000 0.328 701 Y C -0.697 175.173 175.900 -0.050 0.000 1.170 701 Y CA -1.187 56.853 58.100 -0.101 0.000 1.078 701 Y CB 0.434 38.852 38.460 -0.070 0.000 1.341 701 Y HN 0.468 nan 8.280 nan 0.000 0.459 702 I N 1.809 122.437 120.570 0.098 0.000 2.900 702 I HA 0.807 4.976 4.170 -0.003 0.000 0.331 702 I C 0.604 176.833 176.117 0.186 0.000 1.427 702 I CA -0.612 60.753 61.300 0.108 0.000 0.836 702 I CB -0.157 37.838 38.000 -0.008 0.000 2.115 702 I HN 1.225 nan 8.210 nan 0.000 0.578 703 V N 0.549 120.619 119.914 0.260 0.000 3.672 703 V HA 0.769 4.887 4.120 -0.003 0.000 0.301 703 V C 0.619 176.771 176.094 0.097 0.000 1.123 703 V CA 1.138 63.520 62.300 0.137 0.000 1.210 703 V CB 0.725 32.606 31.823 0.096 0.000 1.089 703 V HN 2.310 nan 8.190 nan 0.000 0.491 714 A N 0.722 123.537 122.820 -0.009 0.000 2.555 714 A HA 0.796 5.114 4.320 -0.003 0.000 0.297 714 A C -0.435 177.165 177.584 0.027 0.000 1.060 714 A CA -0.152 51.891 52.037 0.009 0.000 0.710 714 A CB 1.256 20.267 19.000 0.018 0.000 1.282 714 A HN 0.815 nan 8.150 nan 0.000 0.399 715 I N 1.419 121.993 120.570 0.007 0.000 2.713 715 I HA 0.913 5.082 4.170 -0.003 0.000 0.300 715 I C -2.268 173.811 176.117 -0.062 0.000 1.009 715 I CA -2.153 59.132 61.300 -0.025 0.000 1.305 715 I CB 0.396 38.376 38.000 -0.034 0.000 1.430 715 I HN 0.626 nan 8.210 nan 0.000 0.546 716 P HA 0.857 nan 4.420 nan 0.000 0.306 716 P C -1.516 175.529 177.300 -0.425 0.000 1.385 716 P CA -0.125 62.848 63.100 -0.212 0.000 0.915 716 P CB 1.939 33.530 31.700 -0.181 0.000 1.013 717 F N -0.571 119.391 119.950 0.019 0.000 3.826 717 F HA 0.203 4.729 4.527 -0.003 0.000 0.329 717 F C 1.025 176.829 175.800 0.007 0.000 1.070 717 F CA 0.084 58.093 58.000 0.015 0.000 0.835 717 F CB -0.400 38.610 39.000 0.016 0.000 1.686 717 F HN 0.241 nan 8.300 nan 0.000 0.499 718 D N -0.215 120.335 120.400 0.251 0.000 2.413 718 D HA 0.474 5.112 4.640 -0.003 0.000 0.237 718 D C 0.679 177.031 176.300 0.086 0.000 1.171 718 D CA 1.029 55.097 54.000 0.113 0.000 0.839 718 D CB -0.465 40.370 40.800 0.059 0.000 0.950 718 D HN 0.608 nan 8.370 nan 0.000 0.499 719 E N -2.094 118.176 120.200 0.116 0.000 2.434 719 E HA 0.426 4.774 4.350 -0.003 0.000 0.207 719 E C 1.705 178.339 176.600 0.057 0.000 0.929 719 E CA 0.707 57.155 56.400 0.080 0.000 1.001 719 E CB -0.630 29.129 29.700 0.099 0.000 1.016 719 E HN 0.936 nan 8.360 nan 0.000 0.502 720 F N 2.250 122.233 119.950 0.055 0.000 2.298 720 F HA 0.149 4.675 4.527 -0.003 0.000 0.282 720 F C 1.305 177.110 175.800 0.009 0.000 1.045 720 F CA 0.385 58.401 58.000 0.027 0.000 1.280 720 F CB -0.506 38.507 39.000 0.020 0.000 1.114 720 F HN 0.274 nan 8.300 nan 0.000 0.546 721 D N 2.451 122.856 120.400 0.007 0.000 2.441 721 D HA 0.112 4.750 4.640 -0.003 0.000 0.243 721 D C -2.140 174.160 176.300 -0.001 0.000 1.257 721 D CA -0.827 53.169 54.000 -0.007 0.000 1.027 721 D CB 0.372 41.165 40.800 -0.010 0.000 1.084 721 D HN 0.451 nan 8.370 nan 0.000 0.514 722 P HA 0.088 nan 4.420 nan 0.000 0.267 722 P C 0.862 178.161 177.300 -0.001 0.000 1.289 722 P CA 0.332 63.433 63.100 0.001 0.000 0.866 722 P CB 0.391 32.093 31.700 0.003 0.000 1.309 723 T N -1.153 113.396 114.554 -0.008 0.000 5.060 723 T HA -0.186 4.163 4.350 -0.003 0.000 0.309 723 T C 0.773 175.474 174.700 0.002 0.000 1.248 723 T CA 2.027 64.123 62.100 -0.006 0.000 2.322 723 T CB -2.695 66.173 68.868 -0.000 0.000 1.982 723 T HN 0.574 nan 8.240 nan 0.000 0.955 724 K N -2.393 118.007 120.400 0.001 0.000 3.199 724 K HA 0.684 5.003 4.320 -0.003 0.000 0.181 724 K C 0.529 177.132 176.600 0.006 0.000 1.067 724 K CA 1.399 57.690 56.287 0.007 0.000 1.021 724 K CB -1.291 31.214 32.500 0.009 0.000 0.688 724 K HN 2.359 nan 8.250 nan 0.000 0.415 725 H N -0.956 118.113 119.070 -0.001 0.000 1.829 725 H HA 0.351 4.905 4.556 -0.003 0.000 0.119 725 H C 0.321 175.639 175.328 -0.016 0.000 0.952 725 H CA 0.533 56.579 56.048 -0.002 0.000 0.460 725 H CB -0.051 29.711 29.762 0.001 0.000 0.358 725 H HN 0.139 nan 8.280 nan 0.000 0.238 726 K N 0.247 120.628 120.400 -0.032 0.000 2.203 726 K HA 0.701 5.019 4.320 -0.003 0.000 0.251 726 K C -0.701 175.828 176.600 -0.118 0.000 0.944 726 K CA 0.086 56.337 56.287 -0.059 0.000 0.829 726 K CB 1.382 33.859 32.500 -0.039 0.000 1.125 726 K HN 0.755 nan 8.250 nan 0.000 0.430 727 Y N -0.456 119.724 120.300 -0.201 0.000 3.175 727 Y HA 0.542 5.090 4.550 -0.003 0.000 0.294 727 Y C 0.474 176.171 175.900 -0.338 0.000 1.750 727 Y CA -0.181 57.678 58.100 -0.401 0.000 1.054 727 Y CB -0.314 37.630 38.460 -0.859 0.000 1.465 727 Y HN 0.663 nan 8.280 nan 0.000 0.535 728 D N -0.220 119.892 120.400 -0.480 0.000 2.733 728 D HA 0.868 5.506 4.640 -0.003 0.000 0.239 728 D C 0.425 176.717 176.300 -0.013 0.000 1.225 728 D CA 0.451 54.383 54.000 -0.112 0.000 1.168 728 D CB 0.383 41.212 40.800 0.049 0.000 1.110 728 D HN 2.202 nan 8.370 nan 0.000 0.440 729 A N -3.417 119.525 122.820 0.203 0.000 2.599 729 A HA 0.643 4.961 4.320 -0.003 0.000 0.290 729 A C 0.135 177.872 177.584 0.256 0.000 1.101 729 A CA 0.780 52.939 52.037 0.204 0.000 0.674 729 A CB 0.642 19.684 19.000 0.071 0.000 1.277 729 A HN 1.120 nan 8.150 nan 0.000 0.419 730 E N -0.919 119.381 120.200 0.167 0.000 2.296 730 E HA 0.393 4.741 4.350 -0.003 0.000 0.196 730 E C 0.870 177.500 176.600 0.049 0.000 1.143 730 E CA 0.846 57.315 56.400 0.115 0.000 1.145 730 E CB -1.373 28.371 29.700 0.073 0.000 1.215 730 E HN 1.811 nan 8.360 nan 0.000 0.447 731 Y N -1.799 118.499 120.300 -0.003 0.000 2.500 731 Y HA 0.206 4.754 4.550 -0.003 0.000 0.284 731 Y C 2.037 177.877 175.900 -0.100 0.000 1.118 731 Y CA 0.549 58.587 58.100 -0.102 0.000 1.241 731 Y CB -0.305 38.025 38.460 -0.217 0.000 1.171 731 Y HN 0.474 nan 8.280 nan 0.000 0.540 732 Y N 0.190 120.505 120.300 0.025 0.000 2.651 732 Y HA -0.116 4.432 4.550 -0.003 0.000 0.293 732 Y C 2.158 178.060 175.900 0.004 0.000 1.151 732 Y CA 1.390 59.496 58.100 0.010 0.000 1.362 732 Y CB -0.175 38.292 38.460 0.013 0.000 0.973 732 Y HN 0.545 nan 8.280 nan 0.000 0.561 733 I N -1.101 119.543 120.570 0.123 0.000 3.526 733 I HA -0.008 4.161 4.170 -0.003 0.000 0.294 733 I C 1.308 177.433 176.117 0.013 0.000 1.229 733 I CA 0.761 62.103 61.300 0.071 0.000 1.408 733 I CB 0.380 38.421 38.000 0.069 0.000 1.127 733 I HN -0.036 nan 8.210 nan 0.000 0.439 734 E N 0.846 121.040 120.200 -0.011 0.000 2.562 734 E HA 0.184 4.532 4.350 -0.003 0.000 0.214 734 E C 0.407 176.963 176.600 -0.074 0.000 0.979 734 E CA 0.533 56.895 56.400 -0.064 0.000 1.002 734 E CB 0.517 30.189 29.700 -0.047 0.000 1.048 734 E HN 0.651 nan 8.360 nan 0.000 0.488 735 N N 0.671 119.340 118.700 -0.052 0.000 2.390 735 N HA 0.111 4.850 4.740 -0.003 0.000 0.259 735 N C 0.881 176.376 175.510 -0.024 0.000 1.395 735 N CA -0.067 52.951 53.050 -0.054 0.000 0.852 735 N CB 0.666 39.107 38.487 -0.077 0.000 1.371 735 N HN -0.137 nan 8.380 nan 0.000 0.491 736 Q N -1.388 118.414 119.800 0.004 0.000 1.782 736 Q HA 0.150 4.488 4.340 -0.003 0.000 0.147 736 Q C 1.539 177.554 176.000 0.025 0.000 0.546 736 Q CA 0.920 56.748 55.803 0.041 0.000 0.849 736 Q CB -0.132 28.686 28.738 0.134 0.000 0.972 736 Q HN 0.218 nan 8.270 nan 0.000 0.242 737 V N 2.303 122.240 119.914 0.038 0.000 2.261 737 V HA -0.216 3.902 4.120 -0.003 0.000 0.246 737 V C 2.425 178.513 176.094 -0.010 0.000 1.047 737 V CA 2.045 64.354 62.300 0.015 0.000 1.015 737 V CB -0.568 31.272 31.823 0.028 0.000 0.642 737 V HN 0.177 nan 8.190 nan 0.000 0.446 738 L N 0.578 121.785 121.223 -0.027 0.000 1.973 738 L HA -0.026 4.313 4.340 -0.003 0.000 0.208 738 L C -0.213 176.607 176.870 -0.083 0.000 1.073 738 L CA 2.350 57.151 54.840 -0.066 0.000 0.746 738 L CB -1.806 40.172 42.059 -0.134 0.000 0.891 738 L HN 0.251 nan 8.230 nan 0.000 0.433 739 P HA -0.135 nan 4.420 nan 0.000 0.222 739 P C 1.138 178.411 177.300 -0.045 0.000 1.142 739 P CA 1.507 64.560 63.100 -0.079 0.000 0.788 739 P CB -0.130 31.529 31.700 -0.069 0.000 0.767 740 A N -0.617 122.183 122.820 -0.034 0.000 1.874 740 A HA 0.061 4.380 4.320 -0.003 0.000 0.214 740 A C 2.249 179.819 177.584 -0.023 0.000 1.189 740 A CA 1.933 53.954 52.037 -0.026 0.000 0.615 740 A CB -1.535 17.450 19.000 -0.025 0.000 0.830 740 A HN 0.173 nan 8.150 nan 0.000 0.443 741 V N -1.183 118.718 119.914 -0.023 0.000 3.590 741 V HA 0.321 4.440 4.120 -0.003 0.000 0.265 741 V C 2.148 178.233 176.094 -0.015 0.000 1.239 741 V CA 1.783 64.073 62.300 -0.017 0.000 1.117 741 V CB -1.214 30.602 31.823 -0.012 0.000 0.818 741 V HN 0.572 nan 8.190 nan 0.000 0.451 742 E N 1.018 121.208 120.200 -0.017 0.000 2.136 742 E HA -0.372 3.976 4.350 -0.003 0.000 0.202 742 E C 2.318 178.916 176.600 -0.004 0.000 1.019 742 E CA 3.579 59.976 56.400 -0.005 0.000 0.819 742 E CB -0.984 28.693 29.700 -0.038 0.000 0.739 742 E HN 0.920 nan 8.360 nan 0.000 0.458 743 R N 0.293 120.785 120.500 -0.013 0.000 2.055 743 R HA 0.230 4.569 4.340 -0.003 0.000 0.228 743 R C 2.690 178.968 176.300 -0.037 0.000 1.143 743 R CA 1.355 57.447 56.100 -0.014 0.000 0.945 743 R CB -1.126 29.171 30.300 -0.004 0.000 0.841 743 R HN 0.597 nan 8.270 nan 0.000 0.429 744 I N 1.357 121.905 120.570 -0.036 0.000 2.185 744 I HA -0.202 3.967 4.170 -0.003 0.000 0.246 744 I C 0.789 176.770 176.117 -0.227 0.000 1.088 744 I CA 0.885 62.131 61.300 -0.090 0.000 1.347 744 I CB -0.464 37.521 38.000 -0.025 0.000 1.041 744 I HN 0.164 nan 8.210 nan 0.000 0.415 745 L N 3.376 124.518 121.223 -0.135 0.000 2.617 745 L HA 0.048 4.387 4.340 -0.003 0.000 0.282 745 L C 0.236 177.016 176.870 -0.151 0.000 1.174 745 L CA 0.169 54.932 54.840 -0.128 0.000 1.016 745 L CB -0.513 41.544 42.059 -0.003 0.000 1.337 745 L HN 0.149 nan 8.230 nan 0.000 0.460 746 R N 3.142 123.487 120.500 -0.257 0.000 2.247 746 R HA 0.593 4.931 4.340 -0.003 0.000 0.329 746 R C 0.317 176.395 176.300 -0.369 0.000 1.014 746 R CA 0.194 56.149 56.100 -0.241 0.000 0.907 746 R CB 1.480 31.666 30.300 -0.190 0.000 1.146 746 R HN 0.737 nan 8.270 nan 0.000 0.499 747 A N 2.583 125.130 122.820 -0.456 0.000 3.137 747 A HA 0.094 4.412 4.320 -0.003 0.000 0.192 747 A C -1.000 176.195 177.584 -0.648 0.000 1.546 747 A CA -0.165 51.425 52.037 -0.745 0.000 1.366 747 A CB 0.090 18.265 19.000 -1.374 0.000 1.113 747 A HN 0.368 nan 8.150 nan 0.000 0.391 748 F N -0.025 119.908 119.950 -0.029 0.000 2.588 748 F HA 0.756 5.281 4.527 -0.003 0.000 0.310 748 F C 0.658 176.454 175.800 -0.006 0.000 1.082 748 F CA -1.292 56.695 58.000 -0.022 0.000 0.929 748 F CB 0.481 39.464 39.000 -0.029 0.000 1.254 748 F HN 0.361 nan 8.300 nan 0.000 0.455 749 G N -0.031 108.884 108.800 0.190 0.000 2.594 749 G HA2 0.165 4.123 3.960 -0.003 0.000 0.243 749 G HA3 0.165 4.123 3.960 -0.003 0.000 0.243 749 G C 0.026 174.998 174.900 0.119 0.000 1.229 749 G CA -0.407 44.770 45.100 0.127 0.000 0.843 749 G HN 0.968 nan 8.290 nan 0.000 0.578 750 Y N -0.379 119.952 120.300 0.052 0.000 2.751 750 Y HA 0.034 4.583 4.550 -0.003 0.000 0.310 750 Y C 2.278 178.184 175.900 0.011 0.000 1.176 750 Y CA 0.314 58.433 58.100 0.031 0.000 1.360 750 Y CB -0.206 38.266 38.460 0.021 0.000 0.999 750 Y HN 0.459 nan 8.280 nan 0.000 0.532 751 R N 0.537 120.780 120.500 -0.427 0.000 2.193 751 R HA -0.037 4.302 4.340 -0.003 0.000 0.229 751 R C 0.813 176.994 176.300 -0.198 0.000 1.110 751 R CA 1.038 56.893 56.100 -0.409 0.000 0.988 751 R CB 0.051 30.183 30.300 -0.280 0.000 0.871 751 R HN 0.127 nan 8.270 nan 0.000 0.458 752 K N -0.020 120.305 120.400 -0.125 0.000 2.646 752 K HA 0.101 4.419 4.320 -0.003 0.000 0.206 752 K C 0.045 176.591 176.600 -0.090 0.000 1.069 752 K CA 0.181 56.397 56.287 -0.117 0.000 1.067 752 K CB 1.436 33.836 32.500 -0.167 0.000 0.807 752 K HN -0.015 nan 8.250 nan 0.000 0.482 753 E N 0.155 120.350 120.200 -0.008 0.000 2.498 753 E HA 0.044 4.392 4.350 -0.003 0.000 0.203 753 E C 0.337 176.967 176.600 0.050 0.000 1.013 753 E CA 0.412 56.837 56.400 0.042 0.000 0.927 753 E CB 0.570 30.354 29.700 0.140 0.000 1.012 753 E HN 0.072 nan 8.360 nan 0.000 0.482 754 D N -0.838 119.584 120.400 0.036 0.000 2.455 754 D HA 0.111 4.749 4.640 -0.003 0.000 0.228 754 D C -0.281 176.012 176.300 -0.011 0.000 1.070 754 D CA -0.093 53.926 54.000 0.033 0.000 0.881 754 D CB 0.588 41.425 40.800 0.061 0.000 1.087 754 D HN -0.053 nan 8.370 nan 0.000 0.498 755 L N 1.591 122.792 121.223 -0.036 0.000 2.975 755 L HA -0.266 4.072 4.340 -0.003 0.000 0.628 755 L C -0.242 176.601 176.870 -0.045 0.000 1.006 755 L CA 0.663 55.471 54.840 -0.052 0.000 1.321 755 L CB -1.157 40.871 42.059 -0.052 0.000 1.705 755 L HN 0.322 nan 8.230 nan 0.000 0.822 756 R N 0.000 120.469 120.500 -0.051 0.000 2.786 756 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 756 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 756 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 756 R HN 0.000 nan 8.270 nan 0.000 0.535