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 1w7h_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPPL DATA SEQUENCE DQ 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.624 176.600 0.040 0.000 1.382 4 E CA 0.000 56.415 56.400 0.026 0.000 0.976 4 E CB 0.000 29.717 29.700 0.029 0.000 0.812 5 R N 3.175 123.711 120.500 0.061 0.000 2.401 5 R HA 0.247 4.586 4.340 -0.002 0.000 0.299 5 R C -2.019 174.333 176.300 0.086 0.000 1.064 5 R CA -1.121 55.041 56.100 0.103 0.000 1.000 5 R CB 0.497 30.877 30.300 0.134 0.000 0.973 5 R HN 0.140 nan 8.270 nan 0.000 0.438 6 P HA 0.106 nan 4.420 nan 0.000 0.274 6 P C -0.820 176.482 177.300 0.004 0.000 1.256 6 P CA -0.366 62.699 63.100 -0.058 0.000 0.795 6 P CB 0.671 32.230 31.700 -0.235 0.000 1.038 7 T N 1.305 115.835 114.554 -0.040 0.000 2.817 7 T HA 0.363 4.712 4.350 -0.002 0.000 0.293 7 T C -0.061 174.638 174.700 -0.002 0.000 0.964 7 T CA 0.213 62.352 62.100 0.066 0.000 1.085 7 T CB -0.226 68.668 68.868 0.043 0.000 0.921 7 T HN 0.121 nan 8.240 nan 0.000 0.502 8 F N 2.655 122.631 119.950 0.043 0.000 2.432 8 F HA 0.583 5.109 4.527 -0.001 0.000 0.329 8 F C 0.055 175.958 175.800 0.172 0.000 1.076 8 F CA -1.097 56.937 58.000 0.056 0.000 1.018 8 F CB 0.997 39.993 39.000 -0.006 0.000 1.201 8 F HN 0.561 nan 8.300 nan 0.000 0.489 9 Y N -0.774 119.624 120.300 0.163 0.000 2.545 9 Y HA 0.800 5.349 4.550 -0.001 0.000 0.348 9 Y C -1.075 174.919 175.900 0.156 0.000 1.002 9 Y CA -2.009 56.169 58.100 0.130 0.000 1.039 9 Y CB 1.148 39.653 38.460 0.074 0.000 1.271 9 Y HN 0.510 nan 8.280 nan 0.000 0.467 10 R N 2.429 123.014 120.500 0.141 0.000 2.540 10 R HA 0.555 4.894 4.340 -0.002 0.000 0.287 10 R C -1.048 175.313 176.300 0.102 0.000 0.980 10 R CA -0.953 55.191 56.100 0.074 0.000 0.966 10 R CB 1.885 32.252 30.300 0.112 0.000 1.106 10 R HN 0.944 nan 8.270 nan 0.000 0.480 11 Q N 0.335 120.192 119.800 0.094 0.000 2.522 11 Q HA 0.308 4.647 4.340 -0.002 0.000 0.285 11 Q C -1.588 174.506 176.000 0.157 0.000 0.982 11 Q CA -1.006 54.872 55.803 0.124 0.000 0.805 11 Q CB 2.064 30.873 28.738 0.118 0.000 1.457 11 Q HN 0.574 nan 8.270 nan 0.000 0.394 12 E N 1.965 122.242 120.200 0.129 0.000 2.175 12 E HA 0.524 4.873 4.350 -0.002 0.000 0.278 12 E C -1.392 175.270 176.600 0.103 0.000 0.969 12 E CA -0.690 55.796 56.400 0.143 0.000 0.796 12 E CB 1.101 30.864 29.700 0.106 0.000 1.104 12 E HN 0.570 nan 8.360 nan 0.000 0.395 13 L N 4.948 126.248 121.223 0.129 0.000 2.415 13 L HA 0.350 4.689 4.340 -0.002 0.000 0.268 13 L C 0.179 177.096 176.870 0.078 0.000 0.984 13 L CA -0.551 54.308 54.840 0.032 0.000 0.853 13 L CB 1.086 43.049 42.059 -0.161 0.000 1.215 13 L HN 0.843 nan 8.230 nan 0.000 0.419 14 N N 2.414 121.145 118.700 0.051 0.000 2.713 14 N HA -0.312 4.427 4.740 -0.002 0.000 0.251 14 N C 0.750 176.302 175.510 0.070 0.000 1.117 14 N CA 1.525 54.604 53.050 0.049 0.000 0.770 14 N CB -0.301 38.206 38.487 0.033 0.000 1.137 14 N HN 0.812 nan 8.380 nan 0.000 0.566 15 K N -2.666 117.789 120.400 0.091 0.000 2.811 15 K HA -0.003 4.316 4.320 -0.002 0.000 0.263 15 K C -1.129 175.539 176.600 0.112 0.000 2.884 15 K CA 0.709 57.057 56.287 0.101 0.000 1.529 15 K CB 0.186 32.769 32.500 0.138 0.000 3.111 15 K HN 0.011 nan 8.250 nan 0.000 0.335 16 T N 1.655 116.325 114.554 0.193 0.000 2.883 16 T HA 0.514 4.863 4.350 -0.002 0.000 0.301 16 T C -1.199 173.657 174.700 0.260 0.000 1.158 16 T CA -0.698 61.501 62.100 0.165 0.000 1.007 16 T CB 1.441 70.357 68.868 0.081 0.000 1.186 16 T HN 0.222 nan 8.240 nan 0.000 0.499 17 I N 2.316 122.973 120.570 0.146 0.000 2.505 17 I HA 0.163 4.332 4.170 -0.002 0.000 0.287 17 I C -0.534 175.702 176.117 0.198 0.000 1.104 17 I CA -0.476 60.931 61.300 0.178 0.000 1.387 17 I CB -0.310 37.747 38.000 0.095 0.000 1.404 17 I HN 0.582 nan 8.210 nan 0.000 0.528 18 W N 5.400 126.751 121.300 0.085 0.000 2.417 18 W HA 0.474 5.133 4.660 -0.001 0.000 0.317 18 W C 0.492 177.035 176.519 0.040 0.000 1.121 18 W CA -0.603 56.825 57.345 0.139 0.000 1.208 18 W CB 0.790 30.311 29.460 0.102 0.000 1.253 18 W HN 0.445 nan 8.180 nan 0.000 0.533 19 E N 2.932 123.271 120.200 0.231 0.000 2.279 19 E HA 0.499 4.848 4.350 -0.002 0.000 0.252 19 E C -1.486 175.169 176.600 0.091 0.000 0.894 19 E CA -0.556 55.909 56.400 0.109 0.000 0.785 19 E CB 1.058 30.836 29.700 0.130 0.000 1.237 19 E HN 0.348 nan 8.360 nan 0.000 0.418 20 V N 1.220 121.117 119.914 -0.029 0.000 3.007 20 V HA 0.725 4.844 4.120 -0.002 0.000 0.311 20 V C -2.842 172.988 176.094 -0.441 0.000 1.120 20 V CA -2.788 59.356 62.300 -0.259 0.000 0.980 20 V CB 1.713 33.444 31.823 -0.153 0.000 1.033 20 V HN 0.489 nan 8.190 nan 0.000 0.429 21 P HA 0.186 nan 4.420 nan 0.000 0.267 21 P C 0.596 177.788 177.300 -0.180 0.000 1.200 21 P CA 0.259 62.893 63.100 -0.777 0.000 0.772 21 P CB 0.431 31.647 31.700 -0.807 0.000 0.855 22 E N 2.593 122.725 120.200 -0.113 0.000 2.209 22 E HA -0.270 4.079 4.350 -0.002 0.000 0.196 22 E C 1.824 178.373 176.600 -0.084 0.000 0.993 22 E CA 0.921 57.310 56.400 -0.019 0.000 0.819 22 E CB -0.209 29.428 29.700 -0.106 0.000 0.745 22 E HN 0.508 nan 8.360 nan 0.000 0.477 23 R N 0.532 120.886 120.500 -0.243 0.000 2.159 23 R HA -0.146 4.193 4.340 -0.002 0.000 0.237 23 R C 0.151 176.239 176.300 -0.354 0.000 1.131 23 R CA 0.991 56.873 56.100 -0.363 0.000 0.982 23 R CB -0.549 29.405 30.300 -0.576 0.000 0.868 23 R HN 0.100 nan 8.270 nan 0.000 0.453 24 Y N 1.954 122.252 120.300 -0.002 0.000 2.383 24 Y HA 0.321 4.870 4.550 -0.001 0.000 0.344 24 Y C 0.304 176.299 175.900 0.159 0.000 0.986 24 Y CA -0.642 57.491 58.100 0.055 0.000 1.175 24 Y CB 1.029 39.511 38.460 0.035 0.000 1.152 24 Y HN -0.007 nan 8.280 nan 0.000 0.511 25 Q N 1.306 121.281 119.800 0.291 0.000 2.416 25 Q HA 0.344 4.683 4.340 -0.002 0.000 0.279 25 Q C -0.211 175.916 176.000 0.212 0.000 1.101 25 Q CA -1.039 54.907 55.803 0.239 0.000 0.830 25 Q CB 1.846 30.684 28.738 0.167 0.000 1.402 25 Q HN 0.815 nan 8.270 nan 0.000 0.445 26 N N -0.005 118.786 118.700 0.151 0.000 2.758 26 N HA -0.209 4.530 4.740 -0.002 0.000 0.248 26 N C -0.842 174.708 175.510 0.067 0.000 1.076 26 N CA -0.223 52.883 53.050 0.093 0.000 0.696 26 N CB -1.040 37.495 38.487 0.080 0.000 0.979 26 N HN 0.250 nan 8.380 nan 0.000 0.550 27 L N 0.797 122.049 121.223 0.049 0.000 2.525 27 L HA 0.157 4.496 4.340 -0.002 0.000 0.278 27 L C 0.785 177.595 176.870 -0.100 0.000 1.218 27 L CA 1.139 55.942 54.840 -0.062 0.000 0.878 27 L CB 1.104 43.067 42.059 -0.160 0.000 1.127 27 L HN 0.231 nan 8.230 nan 0.000 0.492 28 S N 4.169 119.792 115.700 -0.129 0.000 2.720 28 S HA 0.565 5.035 4.470 -0.002 0.000 0.278 28 S C -2.725 171.800 174.600 -0.123 0.000 1.172 28 S CA -1.254 56.885 58.200 -0.103 0.000 1.019 28 S CB 1.279 64.454 63.200 -0.041 0.000 1.049 28 S HN 0.295 nan 8.310 nan 0.000 0.483 29 P HA 0.131 nan 4.420 nan 0.000 0.262 29 P C -0.894 176.389 177.300 -0.029 0.000 1.182 29 P CA 0.067 63.106 63.100 -0.102 0.000 0.761 29 P CB 0.674 32.334 31.700 -0.067 0.000 0.795 30 V N 2.696 122.615 119.914 0.008 0.000 3.130 30 V HA 0.727 4.846 4.120 -0.002 0.000 0.310 30 V C 0.942 177.106 176.094 0.115 0.000 1.158 30 V CA 0.541 62.874 62.300 0.055 0.000 1.029 30 V CB 1.543 33.399 31.823 0.054 0.000 1.057 30 V HN 0.746 nan 8.190 nan 0.000 0.436 31 G N 2.277 111.165 108.800 0.146 0.000 2.253 31 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.251 31 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.251 31 G C 0.689 175.605 174.900 0.027 0.000 0.998 31 G CA 0.744 45.952 45.100 0.179 0.000 0.621 31 G HN 1.949 nan 8.290 nan 0.000 0.524 32 S N -1.576 114.143 115.700 0.032 0.000 3.521 32 S HA 0.025 4.494 4.470 -0.002 0.000 0.328 32 S C 2.716 177.311 174.600 -0.009 0.000 1.165 32 S CA 2.032 60.234 58.200 0.004 0.000 0.941 32 S CB -1.504 61.687 63.200 -0.015 0.000 0.951 32 S HN 2.785 nan 8.310 nan 0.000 0.539 33 G N -0.410 108.399 108.800 0.015 0.000 2.159 33 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.256 33 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.256 33 G C 0.805 175.673 174.900 -0.054 0.000 0.977 33 G CA 0.882 45.987 45.100 0.009 0.000 0.652 33 G HN 1.704 nan 8.290 nan 0.000 0.531 34 A N -0.967 121.762 122.820 -0.152 0.000 2.119 34 A HA 0.390 4.709 4.320 -0.002 0.000 0.217 34 A C 1.548 178.888 177.584 -0.407 0.000 1.153 34 A CA 1.827 53.666 52.037 -0.330 0.000 0.692 34 A CB -0.217 18.478 19.000 -0.508 0.000 0.799 34 A HN 0.766 nan 8.150 nan 0.000 0.458 35 Y N -0.702 119.600 120.300 0.003 0.000 2.584 35 Y HA 0.442 4.991 4.550 -0.002 0.000 0.254 35 Y C 1.406 177.302 175.900 -0.006 0.000 1.177 35 Y CA -0.120 57.981 58.100 0.001 0.000 1.216 35 Y CB -0.059 38.408 38.460 0.012 0.000 1.172 35 Y HN 0.476 nan 8.280 nan 0.000 0.529 36 G N -0.004 108.845 108.800 0.082 0.000 2.582 36 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.222 36 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.222 36 G C -0.543 174.407 174.900 0.084 0.000 1.311 36 G CA -0.491 44.636 45.100 0.046 0.000 0.915 36 G HN 0.121 nan 8.290 nan 0.000 0.528 37 S N -0.226 115.516 115.700 0.069 0.000 2.494 37 S HA 0.523 4.992 4.470 -0.002 0.000 0.312 37 S C 0.107 174.910 174.600 0.339 0.000 1.121 37 S CA -0.035 58.274 58.200 0.182 0.000 1.068 37 S CB -0.354 62.914 63.200 0.114 0.000 1.141 37 S HN 1.290 nan 8.310 nan 0.000 0.527 38 V N 5.272 125.371 119.914 0.308 0.000 2.604 38 V HA 0.495 4.614 4.120 -0.002 0.000 0.305 38 V C -0.135 176.024 176.094 0.108 0.000 1.043 38 V CA -0.851 61.613 62.300 0.273 0.000 0.888 38 V CB 1.620 33.552 31.823 0.182 0.000 0.995 38 V HN 0.846 nan 8.190 nan 0.000 0.429 39 C N 3.485 122.769 119.300 -0.027 0.000 2.456 39 C HA 0.849 5.308 4.460 -0.002 0.000 0.325 39 C C 0.772 175.712 174.990 -0.083 0.000 1.217 39 C CA -0.778 58.107 59.018 -0.222 0.000 1.687 39 C CB 1.211 28.575 27.740 -0.627 0.000 2.270 39 C HN 1.013 nan 8.230 nan 0.000 0.499 40 A N 2.167 124.953 122.820 -0.057 0.000 2.340 40 A HA 0.828 5.147 4.320 -0.002 0.000 0.268 40 A C 0.038 177.628 177.584 0.009 0.000 1.100 40 A CA 0.158 52.192 52.037 -0.006 0.000 0.803 40 A CB 0.370 19.379 19.000 0.015 0.000 1.043 40 A HN 1.505 nan 8.150 nan 0.000 0.488 41 A N 0.779 123.638 122.820 0.066 0.000 2.593 41 A HA 0.708 5.027 4.320 -0.002 0.000 0.290 41 A C -1.385 176.330 177.584 0.219 0.000 1.126 41 A CA -0.471 51.647 52.037 0.135 0.000 0.695 41 A CB 0.783 19.869 19.000 0.143 0.000 1.290 41 A HN 1.393 nan 8.150 nan 0.000 0.414 42 F N 1.227 121.241 119.950 0.106 0.000 2.411 42 F HA 0.526 5.052 4.527 -0.002 0.000 0.352 42 F C -0.285 175.589 175.800 0.124 0.000 1.123 42 F CA -0.589 57.468 58.000 0.095 0.000 1.044 42 F CB 1.274 40.305 39.000 0.052 0.000 1.135 42 F HN 0.546 nan 8.300 nan 0.000 0.461 43 D N 3.926 124.059 120.400 -0.445 0.000 2.365 43 D HA 0.097 4.736 4.640 -0.002 0.000 0.237 43 D C 1.187 177.099 176.300 -0.645 0.000 1.190 43 D CA 0.062 53.825 54.000 -0.394 0.000 0.867 43 D CB 1.143 41.824 40.800 -0.197 0.000 1.050 43 D HN 0.663 nan 8.370 nan 0.000 0.491 44 T N 1.037 115.392 114.554 -0.331 0.000 3.035 44 T HA -0.087 4.262 4.350 -0.002 0.000 0.268 44 T C 1.531 176.145 174.700 -0.144 0.000 1.109 44 T CA 0.731 62.766 62.100 -0.109 0.000 1.119 44 T CB 0.003 68.911 68.868 0.066 0.000 0.900 44 T HN 0.288 nan 8.240 nan 0.000 0.503 45 K N 0.993 121.258 120.400 -0.224 0.000 2.228 45 K HA -0.004 4.315 4.320 -0.002 0.000 0.202 45 K C 2.427 178.945 176.600 -0.136 0.000 1.051 45 K CA 1.599 57.786 56.287 -0.167 0.000 0.960 45 K CB -0.013 32.375 32.500 -0.187 0.000 0.743 45 K HN 0.652 nan 8.250 nan 0.000 0.458 46 T N -4.396 110.048 114.554 -0.182 0.000 2.971 46 T HA 0.187 4.536 4.350 -0.002 0.000 0.252 46 T C 1.334 175.955 174.700 -0.133 0.000 1.022 46 T CA 0.450 62.474 62.100 -0.128 0.000 0.980 46 T CB 0.799 69.605 68.868 -0.103 0.000 1.044 46 T HN 0.241 nan 8.240 nan 0.000 0.501 47 G N 1.580 110.226 108.800 -0.257 0.000 2.148 47 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.254 47 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.254 47 G C -0.108 174.631 174.900 -0.269 0.000 0.981 47 G CA 0.319 45.289 45.100 -0.216 0.000 0.670 47 G HN 0.640 nan 8.290 nan 0.000 0.528 48 L N 0.119 121.136 121.223 -0.343 0.000 2.325 48 L HA 0.549 4.888 4.340 -0.002 0.000 0.279 48 L C 1.096 177.865 176.870 -0.168 0.000 1.054 48 L CA -1.020 53.737 54.840 -0.139 0.000 0.804 48 L CB 1.094 43.122 42.059 -0.051 0.000 1.200 48 L HN 0.081 nan 8.230 nan 0.000 0.436 49 R N 2.104 122.628 120.500 0.041 0.000 2.298 49 R HA 0.431 4.770 4.340 -0.002 0.000 0.310 49 R C -0.676 175.669 176.300 0.075 0.000 1.068 49 R CA -0.330 55.835 56.100 0.108 0.000 0.957 49 R CB 1.026 31.423 30.300 0.161 0.000 1.003 49 R HN 0.487 nan 8.270 nan 0.000 0.454 50 V N -0.789 119.164 119.914 0.065 0.000 2.962 50 V HA 0.881 5.000 4.120 -0.002 0.000 0.313 50 V C -0.484 175.623 176.094 0.022 0.000 1.099 50 V CA -1.269 61.052 62.300 0.035 0.000 0.971 50 V CB 2.042 33.886 31.823 0.035 0.000 1.028 50 V HN 0.783 nan 8.190 nan 0.000 0.430 51 A N 2.560 125.378 122.820 -0.003 0.000 2.292 51 A HA 0.831 5.150 4.320 -0.002 0.000 0.319 51 A C -0.522 177.056 177.584 -0.011 0.000 1.206 51 A CA -0.624 51.407 52.037 -0.010 0.000 0.835 51 A CB 1.208 20.187 19.000 -0.035 0.000 1.164 51 A HN 1.365 nan 8.150 nan 0.000 0.505 52 V N 3.200 123.135 119.914 0.034 0.000 2.378 52 V HA 0.375 4.494 4.120 -0.002 0.000 0.288 52 V C 0.126 176.373 176.094 0.253 0.000 1.016 52 V CA -0.592 61.768 62.300 0.100 0.000 0.840 52 V CB 1.279 33.191 31.823 0.149 0.000 0.994 52 V HN 0.912 nan 8.190 nan 0.000 0.431 53 K N 4.383 124.855 120.400 0.119 0.000 2.213 53 K HA 0.458 4.777 4.320 -0.002 0.000 0.270 53 K C -0.348 176.167 176.600 -0.142 0.000 1.002 53 K CA -0.679 55.651 56.287 0.071 0.000 0.868 53 K CB 1.125 33.617 32.500 -0.015 0.000 1.093 53 K HN 0.628 nan 8.250 nan 0.000 0.454 54 K N 6.363 126.545 120.400 -0.364 0.000 2.253 54 K HA 0.216 4.535 4.320 -0.002 0.000 0.277 54 K C -0.535 175.710 176.600 -0.593 0.000 1.053 54 K CA -0.532 55.225 56.287 -0.883 0.000 0.892 54 K CB 0.561 32.165 32.500 -1.495 0.000 1.102 54 K HN 0.626 nan 8.250 nan 0.000 0.469 55 L N 3.714 124.603 121.223 -0.556 0.000 2.455 55 L HA 0.035 4.374 4.340 -0.002 0.000 0.272 55 L C 0.489 177.104 176.870 -0.426 0.000 1.174 55 L CA -0.126 54.465 54.840 -0.415 0.000 0.869 55 L CB 0.860 42.679 42.059 -0.401 0.000 1.130 55 L HN 0.723 nan 8.230 nan 0.000 0.474 56 S N 3.759 119.262 115.700 -0.329 0.000 2.465 56 S HA 0.332 4.801 4.470 -0.002 0.000 0.279 56 S C 0.351 174.754 174.600 -0.329 0.000 1.201 56 S CA -0.878 57.140 58.200 -0.303 0.000 1.053 56 S CB 1.014 64.079 63.200 -0.227 0.000 0.953 56 S HN 0.680 nan 8.310 nan 0.000 0.488 57 R N 1.423 121.727 120.500 -0.325 0.000 3.158 57 R HA -0.112 4.227 4.340 -0.002 0.000 0.244 57 R C -1.736 174.324 176.300 -0.400 0.000 0.900 57 R CA 0.566 56.473 56.100 -0.321 0.000 0.618 57 R CB -1.532 28.595 30.300 -0.289 0.000 1.061 57 R HN 0.680 nan 8.270 nan 0.000 0.471 58 P HA -0.169 nan 4.420 nan 0.000 0.219 58 P C 0.387 177.243 177.300 -0.740 0.000 1.146 58 P CA 1.499 64.133 63.100 -0.775 0.000 0.808 58 P CB 0.091 31.046 31.700 -1.241 0.000 0.779 59 F N -0.154 119.723 119.950 -0.121 0.000 2.850 59 F HA 0.264 4.789 4.527 -0.002 0.000 0.329 59 F C 2.119 177.893 175.800 -0.043 0.000 1.182 59 F CA -0.741 57.224 58.000 -0.059 0.000 1.270 59 F CB -0.685 38.263 39.000 -0.088 0.000 0.979 59 F HN -0.068 nan 8.300 nan 0.000 0.506 60 Q N 0.292 120.104 119.800 0.020 0.000 2.297 60 Q HA 0.046 4.385 4.340 -0.002 0.000 0.204 60 Q C 0.548 176.589 176.000 0.069 0.000 0.962 60 Q CA 1.064 56.862 55.803 -0.009 0.000 0.879 60 Q CB 0.191 28.842 28.738 -0.144 0.000 0.947 60 Q HN 0.334 nan 8.270 nan 0.000 0.462 61 S N -1.770 114.020 115.700 0.149 0.000 2.671 61 S HA 0.389 4.858 4.470 -0.002 0.000 0.277 61 S C 0.617 175.316 174.600 0.165 0.000 1.165 61 S CA -0.895 57.400 58.200 0.159 0.000 0.822 61 S CB 0.428 63.743 63.200 0.191 0.000 1.150 61 S HN 0.153 nan 8.310 nan 0.000 0.479 62 I N 0.871 121.526 120.570 0.141 0.000 2.163 62 I HA -0.183 3.987 4.170 -0.002 0.000 0.243 62 I C 2.087 178.232 176.117 0.047 0.000 1.085 62 I CA 1.634 63.035 61.300 0.168 0.000 1.347 62 I CB -0.478 37.628 38.000 0.177 0.000 1.044 62 I HN 0.613 nan 8.210 nan 0.000 0.408 63 I N -0.248 120.313 120.570 -0.016 0.000 2.361 63 I HA -0.295 3.874 4.170 -0.002 0.000 0.251 63 I C 2.524 178.499 176.117 -0.237 0.000 1.133 63 I CA 1.231 62.441 61.300 -0.149 0.000 1.413 63 I CB -0.642 37.239 38.000 -0.198 0.000 1.073 63 I HN 0.332 nan 8.210 nan 0.000 0.424 64 H N 0.514 119.546 119.070 -0.062 0.000 2.403 64 H HA 0.096 4.651 4.556 -0.002 0.000 0.298 64 H C 2.385 177.656 175.328 -0.095 0.000 1.059 64 H CA 1.320 57.314 56.048 -0.090 0.000 1.363 64 H CB 0.040 29.749 29.762 -0.089 0.000 1.410 64 H HN 0.313 nan 8.280 nan 0.000 0.528 65 A N 1.380 124.262 122.820 0.104 0.000 1.902 65 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 65 A C 2.403 179.939 177.584 -0.081 0.000 1.181 65 A CA 1.781 53.938 52.037 0.199 0.000 0.623 65 A CB -0.345 18.879 19.000 0.372 0.000 0.818 65 A HN 0.304 nan 8.150 nan 0.000 0.443 66 K N -0.540 119.571 120.400 -0.481 0.000 2.057 66 K HA -0.116 4.203 4.320 -0.002 0.000 0.206 66 K C 2.313 178.718 176.600 -0.324 0.000 1.050 66 K CA 1.082 56.851 56.287 -0.863 0.000 0.935 66 K CB -0.188 31.700 32.500 -1.020 0.000 0.715 66 K HN 0.408 nan 8.250 nan 0.000 0.439 67 R N -0.073 120.305 120.500 -0.204 0.000 2.096 67 R HA -0.136 4.203 4.340 -0.002 0.000 0.240 67 R C 2.329 178.584 176.300 -0.075 0.000 1.139 67 R CA 2.137 58.170 56.100 -0.112 0.000 0.952 67 R CB -0.693 29.541 30.300 -0.110 0.000 0.854 67 R HN 0.298 nan 8.270 nan 0.000 0.436 68 T N 0.433 114.946 114.554 -0.067 0.000 2.674 68 T HA -0.218 4.131 4.350 -0.002 0.000 0.265 68 T C 1.522 176.235 174.700 0.022 0.000 1.039 68 T CA 1.584 63.649 62.100 -0.058 0.000 1.150 68 T CB -0.536 68.252 68.868 -0.133 0.000 0.864 68 T HN 0.307 nan 8.240 nan 0.000 0.427 69 Y N 2.325 122.601 120.300 -0.041 0.000 2.114 69 Y HA -0.210 4.339 4.550 -0.001 0.000 0.282 69 Y C 2.702 178.505 175.900 -0.162 0.000 1.165 69 Y CA 1.727 59.788 58.100 -0.065 0.000 1.148 69 Y CB -0.335 38.080 38.460 -0.076 0.000 0.972 69 Y HN -0.001 nan 8.280 nan 0.000 0.504 70 R N 0.450 120.847 120.500 -0.172 0.000 2.083 70 R HA -0.252 4.087 4.340 -0.002 0.000 0.237 70 R C 2.398 178.633 176.300 -0.109 0.000 1.137 70 R CA 2.098 58.138 56.100 -0.099 0.000 0.951 70 R CB -0.532 29.846 30.300 0.129 0.000 0.851 70 R HN 0.608 nan 8.270 nan 0.000 0.434 71 E N 0.107 120.250 120.200 -0.095 0.000 2.077 71 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 71 E C 2.021 178.545 176.600 -0.126 0.000 0.989 71 E CA 1.177 57.518 56.400 -0.097 0.000 0.800 71 E CB -0.098 29.553 29.700 -0.082 0.000 0.746 71 E HN 0.298 nan 8.360 nan 0.000 0.452 72 L N 1.243 122.380 121.223 -0.144 0.000 2.027 72 L HA -0.134 4.205 4.340 -0.002 0.000 0.206 72 L C 2.331 179.113 176.870 -0.148 0.000 1.074 72 L CA 1.601 56.363 54.840 -0.131 0.000 0.745 72 L CB -0.491 41.518 42.059 -0.084 0.000 0.898 72 L HN 0.034 nan 8.230 nan 0.000 0.433 73 R N -0.477 119.850 120.500 -0.287 0.000 2.094 73 R HA -0.194 4.145 4.340 -0.002 0.000 0.239 73 R C 2.236 178.544 176.300 0.013 0.000 1.137 73 R CA 1.929 57.913 56.100 -0.193 0.000 0.943 73 R CB -1.445 28.603 30.300 -0.420 0.000 0.850 73 R HN 0.376 nan 8.270 nan 0.000 0.433 74 L N 0.716 121.906 121.223 -0.055 0.000 1.994 74 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 74 L C 2.133 178.883 176.870 -0.200 0.000 1.071 74 L CA 1.491 56.213 54.840 -0.198 0.000 0.745 74 L CB -0.591 41.303 42.059 -0.276 0.000 0.892 74 L HN 0.031 nan 8.230 nan 0.000 0.431 75 L N -0.257 120.876 121.223 -0.151 0.000 2.079 75 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 75 L C 2.467 179.339 176.870 0.003 0.000 1.081 75 L CA 1.688 56.471 54.840 -0.095 0.000 0.752 75 L CB -1.013 40.995 42.059 -0.084 0.000 0.896 75 L HN 0.280 nan 8.230 nan 0.000 0.433 76 K N -1.782 118.649 120.400 0.052 0.000 2.211 76 K HA -0.196 4.124 4.320 -0.002 0.000 0.203 76 K C 2.047 178.733 176.600 0.143 0.000 1.050 76 K CA 1.081 57.458 56.287 0.151 0.000 0.945 76 K CB -0.178 32.430 32.500 0.180 0.000 0.732 76 K HN 0.342 nan 8.250 nan 0.000 0.451 77 H N 0.072 119.156 119.070 0.024 0.000 2.436 77 H HA 0.143 4.698 4.556 -0.002 0.000 0.294 77 H C 0.175 175.540 175.328 0.062 0.000 1.048 77 H CA 0.721 56.790 56.048 0.035 0.000 1.353 77 H CB 0.258 29.979 29.762 -0.068 0.000 1.414 77 H HN -0.058 nan 8.280 nan 0.000 0.536 78 M N 1.590 121.232 119.600 0.070 0.000 2.143 78 M HA 0.174 4.653 4.480 -0.002 0.000 0.348 78 M C -0.672 175.668 176.300 0.066 0.000 1.375 78 M CA 0.547 55.922 55.300 0.125 0.000 1.124 78 M CB 0.906 33.570 32.600 0.107 0.000 1.669 78 M HN 0.049 nan 8.290 nan 0.000 0.469 79 K N 3.031 123.464 120.400 0.055 0.000 2.752 79 K HA 0.369 4.688 4.320 -0.002 0.000 0.199 79 K C -1.426 175.059 176.600 -0.192 0.000 1.069 79 K CA -0.480 55.789 56.287 -0.029 0.000 1.033 79 K CB 1.037 33.542 32.500 0.009 0.000 1.229 79 K HN 0.637 nan 8.250 nan 0.000 0.572 80 H N -0.362 118.482 119.070 -0.378 0.000 3.085 80 H HA 0.111 4.666 4.556 -0.002 0.000 0.356 80 H C 0.205 175.377 175.328 -0.261 0.000 1.178 80 H CA -0.469 55.283 56.048 -0.494 0.000 1.214 80 H CB 1.492 30.614 29.762 -1.066 0.000 1.881 80 H HN 0.356 nan 8.280 nan 0.000 0.538 81 E N 2.005 121.951 120.200 -0.424 0.000 2.160 81 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 81 E C 0.218 176.797 176.600 -0.035 0.000 0.991 81 E CA 1.358 57.639 56.400 -0.198 0.000 0.810 81 E CB 0.022 29.579 29.700 -0.238 0.000 0.742 81 E HN 0.543 nan 8.360 nan 0.000 0.466 82 N N -0.040 118.775 118.700 0.191 0.000 2.279 82 N HA 0.095 4.834 4.740 -0.002 0.000 0.226 82 N C -1.266 174.260 175.510 0.027 0.000 1.126 82 N CA -0.216 52.880 53.050 0.077 0.000 0.846 82 N CB 1.201 39.711 38.487 0.039 0.000 1.050 82 N HN -0.159 nan 8.380 nan 0.000 0.502 83 V N 0.961 120.908 119.914 0.056 0.000 2.841 83 V HA 0.291 4.410 4.120 -0.002 0.000 0.310 83 V C -0.348 175.807 176.094 0.102 0.000 1.090 83 V CA -1.109 61.240 62.300 0.082 0.000 0.930 83 V CB 2.319 34.196 31.823 0.089 0.000 1.014 83 V HN -0.012 nan 8.190 nan 0.000 0.425 84 I N 3.452 124.115 120.570 0.155 0.000 2.683 84 I HA 0.513 4.682 4.170 -0.002 0.000 0.286 84 I C 0.804 176.990 176.117 0.115 0.000 1.175 84 I CA 1.180 62.564 61.300 0.139 0.000 1.429 84 I CB 0.509 38.599 38.000 0.149 0.000 1.371 84 I HN 0.784 nan 8.210 nan 0.000 0.569 85 G N 6.404 115.272 108.800 0.114 0.000 2.932 85 G HA2 0.565 4.524 3.960 -0.002 0.000 0.283 85 G HA3 0.565 4.524 3.960 -0.002 0.000 0.283 85 G C -1.598 173.337 174.900 0.059 0.000 1.336 85 G CA -0.813 44.336 45.100 0.083 0.000 1.056 85 G HN 0.589 nan 8.290 nan 0.000 0.522 86 L N 0.492 121.759 121.223 0.073 0.000 2.265 86 L HA 0.478 4.817 4.340 -0.002 0.000 0.289 86 L C 0.824 177.767 176.870 0.122 0.000 1.033 86 L CA -0.422 54.448 54.840 0.049 0.000 0.814 86 L CB 1.132 43.218 42.059 0.044 0.000 1.203 86 L HN 0.511 nan 8.230 nan 0.000 0.423 87 L N 2.614 123.850 121.223 0.021 0.000 2.209 87 L HA 0.226 4.565 4.340 -0.002 0.000 0.207 87 L C -0.036 176.948 176.870 0.191 0.000 1.094 87 L CA 0.574 55.456 54.840 0.070 0.000 0.790 87 L CB 0.035 42.050 42.059 -0.073 0.000 0.932 87 L HN 0.675 nan 8.230 nan 0.000 0.447 88 D N -2.056 118.320 120.400 -0.040 0.000 2.683 88 D HA 0.387 5.026 4.640 -0.002 0.000 0.246 88 D C -1.691 174.354 176.300 -0.425 0.000 1.238 88 D CA -0.230 53.678 54.000 -0.154 0.000 0.759 88 D CB 2.360 43.291 40.800 0.220 0.000 1.349 88 D HN -0.275 nan 8.370 nan 0.000 0.426 89 V N 3.030 122.649 119.914 -0.493 0.000 2.777 89 V HA 0.884 5.004 4.120 -0.002 0.000 0.306 89 V C -1.741 174.348 176.094 -0.008 0.000 1.112 89 V CA -0.489 61.612 62.300 -0.331 0.000 0.917 89 V CB 1.168 32.724 31.823 -0.445 0.000 1.018 89 V HN 0.563 nan 8.190 nan 0.000 0.426 90 F N 2.726 122.718 119.950 0.069 0.000 2.662 90 F HA 0.933 5.459 4.527 -0.002 0.000 0.312 90 F C -0.721 175.261 175.800 0.302 0.000 1.113 90 F CA -0.621 57.487 58.000 0.181 0.000 0.951 90 F CB 1.787 40.912 39.000 0.210 0.000 1.344 90 F HN 0.581 nan 8.300 nan 0.000 0.462 91 T N 1.160 116.082 114.554 0.614 0.000 2.916 91 T HA 0.495 4.844 4.350 -0.002 0.000 0.305 91 T C -2.395 172.486 174.700 0.302 0.000 1.119 91 T CA -1.787 60.640 62.100 0.545 0.000 1.008 91 T CB 1.985 71.201 68.868 0.580 0.000 1.129 91 T HN 0.598 nan 8.240 nan 0.000 0.480 92 P HA 0.218 nan 4.420 nan 0.000 0.237 92 P C 0.331 177.476 177.300 -0.258 0.000 1.178 92 P CA -0.029 62.700 63.100 -0.618 0.000 0.766 92 P CB -0.108 31.320 31.700 -0.453 0.000 0.876 93 A N 0.866 123.710 122.820 0.040 0.000 2.462 93 A HA 0.156 4.475 4.320 -0.002 0.000 0.243 93 A C 1.301 178.943 177.584 0.096 0.000 1.076 93 A CA -0.190 51.911 52.037 0.108 0.000 0.773 93 A CB 0.130 19.297 19.000 0.278 0.000 1.010 93 A HN 0.033 nan 8.150 nan 0.000 0.493 94 R N 0.426 120.965 120.500 0.064 0.000 2.265 94 R HA 0.113 4.452 4.340 -0.002 0.000 0.194 94 R C 0.283 176.643 176.300 0.100 0.000 0.931 94 R CA 0.949 57.094 56.100 0.074 0.000 1.032 94 R CB 0.137 30.461 30.300 0.040 0.000 0.980 94 R HN 0.849 nan 8.270 nan 0.000 0.497 95 S N -1.426 114.309 115.700 0.059 0.000 2.638 95 S HA 0.173 4.642 4.470 -0.002 0.000 0.274 95 S C 0.342 174.764 174.600 -0.296 0.000 1.157 95 S CA -0.907 57.280 58.200 -0.021 0.000 0.826 95 S CB 1.295 64.477 63.200 -0.029 0.000 1.139 95 S HN -0.026 nan 8.310 nan 0.000 0.474 96 L N 1.310 122.195 121.223 -0.564 0.000 2.042 96 L HA 0.046 4.385 4.340 -0.002 0.000 0.210 96 L C 2.200 178.887 176.870 -0.304 0.000 1.076 96 L CA 2.214 56.581 54.840 -0.789 0.000 0.749 96 L CB -1.278 40.443 42.059 -0.563 0.000 0.893 96 L HN 0.859 nan 8.230 nan 0.000 0.432 97 E N 0.341 120.434 120.200 -0.178 0.000 2.118 97 E HA -0.245 4.104 4.350 -0.002 0.000 0.195 97 E C 1.853 178.419 176.600 -0.055 0.000 0.992 97 E CA 1.726 58.069 56.400 -0.095 0.000 0.804 97 E CB -0.306 29.355 29.700 -0.065 0.000 0.741 97 E HN 0.824 nan 8.360 nan 0.000 0.458 98 E N -0.338 119.841 120.200 -0.034 0.000 2.463 98 E HA 0.002 4.351 4.350 -0.002 0.000 0.193 98 E C -0.216 176.433 176.600 0.082 0.000 1.041 98 E CA -0.452 55.955 56.400 0.011 0.000 0.879 98 E CB -0.147 29.561 29.700 0.014 0.000 0.997 98 E HN 0.079 nan 8.360 nan 0.000 0.478 99 F N 2.610 122.484 119.950 -0.126 0.000 2.533 99 F HA 0.177 4.703 4.527 -0.001 0.000 0.378 99 F C 0.445 176.263 175.800 0.029 0.000 1.070 99 F CA -0.271 57.693 58.000 -0.060 0.000 1.172 99 F CB 0.429 39.305 39.000 -0.208 0.000 1.085 99 F HN -0.087 nan 8.300 nan 0.000 0.552 100 N N 2.966 121.560 118.700 -0.177 0.000 2.113 100 N HA 0.022 4.761 4.740 -0.002 0.000 0.236 100 N C -1.009 174.356 175.510 -0.242 0.000 1.263 100 N CA 0.031 52.971 53.050 -0.184 0.000 0.831 100 N CB 0.603 39.046 38.487 -0.073 0.000 1.259 100 N HN 0.505 nan 8.380 nan 0.000 0.469 101 D N 1.019 121.307 120.400 -0.187 0.000 2.481 101 D HA 0.437 5.076 4.640 -0.002 0.000 0.244 101 D C -0.560 175.690 176.300 -0.084 0.000 1.057 101 D CA -0.287 53.591 54.000 -0.204 0.000 0.848 101 D CB 3.443 44.170 40.800 -0.122 0.000 1.388 101 D HN -0.305 nan 8.370 nan 0.000 0.475 102 V N 2.302 122.055 119.914 -0.268 0.000 2.531 102 V HA 0.346 4.465 4.120 -0.002 0.000 0.301 102 V C -1.181 174.680 176.094 -0.388 0.000 1.034 102 V CA -0.749 61.475 62.300 -0.127 0.000 0.865 102 V CB 1.214 32.967 31.823 -0.116 0.000 0.995 102 V HN 0.408 nan 8.190 nan 0.000 0.424 103 Y N 4.518 124.551 120.300 -0.446 0.000 2.429 103 Y HA 0.765 5.314 4.550 -0.002 0.000 0.342 103 Y C -0.095 175.436 175.900 -0.614 0.000 1.004 103 Y CA -0.857 56.847 58.100 -0.659 0.000 1.075 103 Y CB 1.834 39.565 38.460 -1.216 0.000 1.214 103 Y HN 0.424 nan 8.280 nan 0.000 0.455 104 L N 3.307 124.370 121.223 -0.267 0.000 2.354 104 L HA 0.844 5.183 4.340 -0.002 0.000 0.269 104 L C -1.147 175.624 176.870 -0.166 0.000 1.005 104 L CA -1.209 53.495 54.840 -0.226 0.000 0.819 104 L CB 2.070 44.026 42.059 -0.171 0.000 1.311 104 L HN 0.285 nan 8.230 nan 0.000 0.423 105 V N 0.550 120.371 119.914 -0.155 0.000 2.577 105 V HA 0.696 4.815 4.120 -0.002 0.000 0.303 105 V C -0.103 175.935 176.094 -0.093 0.000 1.042 105 V CA -0.430 61.804 62.300 -0.110 0.000 0.872 105 V CB 1.929 33.700 31.823 -0.086 0.000 0.998 105 V HN 0.945 nan 8.190 nan 0.000 0.423 106 T N -0.117 114.388 114.554 -0.082 0.000 2.865 106 T HA 0.519 4.868 4.350 -0.002 0.000 0.294 106 T C -0.399 174.245 174.700 -0.093 0.000 1.119 106 T CA -0.829 61.217 62.100 -0.091 0.000 1.007 106 T CB 1.432 70.281 68.868 -0.031 0.000 1.225 106 T HN 0.574 nan 8.240 nan 0.000 0.515 107 H N 0.698 119.771 119.070 0.005 0.000 3.094 107 H HA 0.076 4.631 4.556 -0.001 0.000 0.320 107 H C 0.072 175.393 175.328 -0.013 0.000 1.000 107 H CA -0.199 55.850 56.048 0.002 0.000 1.413 107 H CB 0.364 30.126 29.762 0.001 0.000 1.405 107 H HN 0.424 nan 8.280 nan 0.000 0.586 108 L N 5.186 126.477 121.223 0.112 0.000 2.500 108 L HA 0.008 4.347 4.340 -0.002 0.000 0.272 108 L C -0.178 176.719 176.870 0.046 0.000 1.149 108 L CA 0.164 55.036 54.840 0.055 0.000 0.897 108 L CB 0.065 42.159 42.059 0.058 0.000 1.178 108 L HN 0.441 nan 8.230 nan 0.000 0.473 109 M N 4.188 123.789 119.600 0.001 0.000 2.277 109 M HA 0.355 4.834 4.480 -0.002 0.000 0.350 109 M C 1.015 177.309 176.300 -0.011 0.000 1.180 109 M CA -0.130 55.163 55.300 -0.012 0.000 1.103 109 M CB 0.747 33.323 32.600 -0.041 0.000 1.577 109 M HN 0.674 nan 8.290 nan 0.000 0.459 110 G N 1.542 110.342 108.800 0.001 0.000 2.724 110 G HA2 0.437 4.396 3.960 -0.002 0.000 0.217 110 G HA3 0.437 4.396 3.960 -0.002 0.000 0.217 110 G C -0.064 174.845 174.900 0.015 0.000 1.251 110 G CA 0.229 45.337 45.100 0.012 0.000 0.867 110 G HN 0.769 nan 8.290 nan 0.000 0.590 111 A N 0.870 123.695 122.820 0.008 0.000 2.305 111 A HA 0.613 4.932 4.320 -0.002 0.000 0.322 111 A C -0.689 176.896 177.584 0.000 0.000 1.187 111 A CA -0.329 51.713 52.037 0.009 0.000 0.825 111 A CB 0.886 19.888 19.000 0.003 0.000 1.164 111 A HN 0.505 nan 8.150 nan 0.000 0.498 112 D N 1.049 121.454 120.400 0.009 0.000 2.387 112 D HA 0.320 4.959 4.640 -0.002 0.000 0.255 112 D C 0.618 176.909 176.300 -0.015 0.000 1.081 112 D CA -0.740 53.257 54.000 -0.005 0.000 0.994 112 D CB 0.621 41.429 40.800 0.013 0.000 1.127 112 D HN 0.158 nan 8.370 nan 0.000 0.513 113 L N 0.890 122.092 121.223 -0.035 0.000 2.201 113 L HA -0.033 4.306 4.340 -0.002 0.000 0.212 113 L C 1.591 178.446 176.870 -0.023 0.000 1.105 113 L CA 1.588 56.404 54.840 -0.039 0.000 0.775 113 L CB -1.414 40.608 42.059 -0.062 0.000 0.913 113 L HN 0.661 nan 8.230 nan 0.000 0.440 114 N N 0.658 119.346 118.700 -0.020 0.000 2.047 114 N HA -0.238 4.501 4.740 -0.002 0.000 0.193 114 N C 1.354 176.874 175.510 0.016 0.000 1.055 114 N CA 2.067 55.117 53.050 0.000 0.000 0.847 114 N CB -0.478 38.008 38.487 -0.002 0.000 1.038 114 N HN 0.614 nan 8.380 nan 0.000 0.427 115 N N -0.445 118.265 118.700 0.017 0.000 2.575 115 N HA -0.053 4.686 4.740 -0.002 0.000 0.192 115 N C 0.753 176.272 175.510 0.015 0.000 1.200 115 N CA 0.027 53.090 53.050 0.021 0.000 0.897 115 N CB 0.193 38.696 38.487 0.027 0.000 0.990 115 N HN 0.259 nan 8.380 nan 0.000 0.449 116 I N 0.879 121.453 120.570 0.006 0.000 2.900 116 I HA -0.069 4.100 4.170 -0.002 0.000 0.251 116 I C 1.871 177.987 176.117 -0.003 0.000 1.102 116 I CA 0.745 62.044 61.300 -0.002 0.000 1.457 116 I CB -0.427 37.565 38.000 -0.013 0.000 1.285 116 I HN 0.128 nan 8.210 nan 0.000 0.459 117 V N -0.645 119.267 119.914 -0.002 0.000 3.252 117 V HA 0.232 4.351 4.120 -0.002 0.000 0.350 117 V C 0.751 176.854 176.094 0.017 0.000 1.329 117 V CA -0.574 61.726 62.300 0.001 0.000 1.258 117 V CB -1.177 30.644 31.823 -0.003 0.000 1.208 117 V HN 0.129 nan 8.190 nan 0.000 0.462 118 K N 0.584 120.998 120.400 0.022 0.000 2.405 118 K HA 0.114 4.433 4.320 -0.002 0.000 0.273 118 K C 0.618 177.237 176.600 0.031 0.000 1.116 118 K CA 0.983 57.291 56.287 0.035 0.000 1.155 118 K CB -0.621 31.901 32.500 0.035 0.000 0.858 118 K HN 0.750 nan 8.250 nan 0.000 0.477 119 C N 2.081 121.402 119.300 0.035 0.000 4.475 119 C HA -0.163 4.296 4.460 -0.002 0.000 0.280 119 C C -0.272 174.729 174.990 0.019 0.000 1.338 119 C CA 0.738 59.773 59.018 0.028 0.000 1.893 119 C CB -2.817 24.940 27.740 0.029 0.000 1.299 119 C HN 0.887 nan 8.230 nan 0.000 0.767 120 Q N -0.933 118.877 119.800 0.018 0.000 2.345 120 Q HA 0.675 5.014 4.340 -0.002 0.000 0.275 120 Q C -1.173 174.838 176.000 0.017 0.000 1.063 120 Q CA -0.876 54.936 55.803 0.015 0.000 0.819 120 Q CB 1.936 30.681 28.738 0.012 0.000 1.356 120 Q HN 0.473 nan 8.270 nan 0.000 0.418 121 K N 1.779 122.191 120.400 0.020 0.000 2.185 121 K HA 0.498 4.817 4.320 -0.002 0.000 0.271 121 K C -0.363 176.257 176.600 0.034 0.000 1.013 121 K CA -0.323 55.981 56.287 0.029 0.000 0.943 121 K CB 0.880 33.399 32.500 0.031 0.000 0.998 121 K HN 0.417 nan 8.250 nan 0.000 0.468 122 L N 1.002 122.255 121.223 0.049 0.000 2.332 122 L HA 0.357 4.696 4.340 -0.002 0.000 0.269 122 L C 0.768 177.700 176.870 0.104 0.000 1.016 122 L CA -1.096 53.787 54.840 0.071 0.000 0.809 122 L CB 1.583 43.691 42.059 0.083 0.000 1.280 122 L HN 0.760 nan 8.230 nan 0.000 0.447 123 T N -3.730 110.912 114.554 0.147 0.000 2.856 123 T HA -0.018 4.331 4.350 -0.002 0.000 0.306 123 T C 0.636 175.427 174.700 0.151 0.000 1.062 123 T CA -0.327 61.859 62.100 0.144 0.000 1.083 123 T CB 1.025 69.988 68.868 0.159 0.000 0.984 123 T HN 0.710 nan 8.240 nan 0.000 0.542 124 D N 0.103 120.573 120.400 0.117 0.000 2.178 124 D HA -0.138 4.502 4.640 -0.002 0.000 0.201 124 D C 1.636 178.004 176.300 0.113 0.000 0.980 124 D CA 1.357 55.437 54.000 0.133 0.000 0.842 124 D CB -0.250 40.622 40.800 0.121 0.000 0.948 124 D HN 0.814 nan 8.370 nan 0.000 0.472 125 D N -1.706 118.732 120.400 0.063 0.000 2.149 125 D HA -0.134 4.505 4.640 -0.002 0.000 0.201 125 D C 1.663 177.998 176.300 0.058 0.000 0.972 125 D CA 1.147 55.161 54.000 0.024 0.000 0.835 125 D CB -0.074 40.688 40.800 -0.064 0.000 0.966 125 D HN 0.370 nan 8.370 nan 0.000 0.476 126 H N -1.178 117.973 119.070 0.137 0.000 2.389 126 H HA -0.022 4.533 4.556 -0.001 0.000 0.299 126 H C 2.156 177.578 175.328 0.156 0.000 1.081 126 H CA 1.270 57.412 56.048 0.156 0.000 1.345 126 H CB 0.209 30.040 29.762 0.114 0.000 1.393 126 H HN 0.016 nan 8.280 nan 0.000 0.520 127 V N 0.718 120.788 119.914 0.259 0.000 2.295 127 V HA -0.305 3.814 4.120 -0.002 0.000 0.246 127 V C 2.160 178.426 176.094 0.286 0.000 1.049 127 V CA 1.866 64.307 62.300 0.236 0.000 1.024 127 V CB -0.581 31.380 31.823 0.229 0.000 0.648 127 V HN 0.480 nan 8.190 nan 0.000 0.447 128 Q N -1.031 118.903 119.800 0.224 0.000 2.062 128 Q HA -0.284 4.055 4.340 -0.002 0.000 0.209 128 Q C 2.186 178.388 176.000 0.337 0.000 0.996 128 Q CA 2.518 58.430 55.803 0.181 0.000 0.859 128 Q CB -0.356 28.388 28.738 0.011 0.000 0.920 128 Q HN 0.634 nan 8.270 nan 0.000 0.415 129 F N 0.612 120.531 119.950 -0.051 0.000 2.206 129 F HA -0.079 4.447 4.527 -0.001 0.000 0.298 129 F C 1.707 177.447 175.800 -0.100 0.000 1.090 129 F CA 1.019 58.790 58.000 -0.382 0.000 1.323 129 F CB -0.146 38.578 39.000 -0.461 0.000 1.028 129 F HN -0.022 nan 8.300 nan 0.000 0.492 130 L N -0.458 120.739 121.223 -0.043 0.000 2.044 130 L HA -0.209 4.130 4.340 -0.002 0.000 0.205 130 L C 2.428 179.239 176.870 -0.100 0.000 1.075 130 L CA 0.648 55.402 54.840 -0.143 0.000 0.747 130 L CB -0.648 41.397 42.059 -0.024 0.000 0.903 130 L HN 0.057 nan 8.230 nan 0.000 0.435 131 I N -0.803 119.803 120.570 0.061 0.000 2.315 131 I HA -0.314 3.855 4.170 -0.002 0.000 0.248 131 I C 2.534 178.606 176.117 -0.074 0.000 1.117 131 I CA 1.546 62.897 61.300 0.085 0.000 1.404 131 I CB -1.183 37.007 38.000 0.316 0.000 1.071 131 I HN 0.268 nan 8.210 nan 0.000 0.419 132 Y N 2.390 122.558 120.300 -0.219 0.000 2.114 132 Y HA -0.307 4.242 4.550 -0.001 0.000 0.282 132 Y C 2.686 178.359 175.900 -0.379 0.000 1.165 132 Y CA 2.027 59.795 58.100 -0.554 0.000 1.148 132 Y CB -0.378 37.876 38.460 -0.344 0.000 0.972 132 Y HN 0.266 nan 8.280 nan 0.000 0.504 133 Q N -0.240 119.309 119.800 -0.418 0.000 2.123 133 Q HA -0.107 4.232 4.340 -0.002 0.000 0.199 133 Q C 2.347 178.129 176.000 -0.363 0.000 0.966 133 Q CA 1.739 57.281 55.803 -0.434 0.000 0.845 133 Q CB -0.111 28.385 28.738 -0.403 0.000 0.907 133 Q HN 0.561 nan 8.270 nan 0.000 0.439 134 I N 0.675 121.061 120.570 -0.307 0.000 2.179 134 I HA -0.294 3.875 4.170 -0.002 0.000 0.242 134 I C 2.102 178.046 176.117 -0.289 0.000 1.088 134 I CA 1.188 62.331 61.300 -0.262 0.000 1.357 134 I CB -0.236 37.641 38.000 -0.205 0.000 1.051 134 I HN 0.204 nan 8.210 nan 0.000 0.409 135 L N 0.148 121.175 121.223 -0.326 0.000 2.131 135 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 135 L C 2.737 179.400 176.870 -0.346 0.000 1.092 135 L CA 1.111 55.761 54.840 -0.317 0.000 0.759 135 L CB -0.543 41.313 42.059 -0.337 0.000 0.903 135 L HN 0.231 nan 8.230 nan 0.000 0.435 136 R N 0.298 120.525 120.500 -0.455 0.000 2.066 136 R HA -0.115 4.224 4.340 -0.002 0.000 0.232 136 R C 2.294 178.436 176.300 -0.264 0.000 1.131 136 R CA 1.416 57.309 56.100 -0.345 0.000 0.955 136 R CB -0.446 29.596 30.300 -0.430 0.000 0.851 136 R HN 0.341 nan 8.270 nan 0.000 0.432 137 G N 0.805 109.416 108.800 -0.315 0.000 2.432 137 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.219 137 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.219 137 G C 1.230 175.944 174.900 -0.310 0.000 1.135 137 G CA 0.359 45.191 45.100 -0.446 0.000 0.767 137 G HN 0.228 nan 8.290 nan 0.000 0.550 138 L N 0.539 121.583 121.223 -0.299 0.000 2.109 138 L HA 0.180 4.519 4.340 -0.002 0.000 0.207 138 L C 2.667 179.312 176.870 -0.376 0.000 1.086 138 L CA 1.679 56.281 54.840 -0.397 0.000 0.760 138 L CB -0.449 41.351 42.059 -0.432 0.000 0.910 138 L HN 0.212 nan 8.230 nan 0.000 0.437 139 K N -1.506 118.772 120.400 -0.204 0.000 2.074 139 K HA -0.298 4.021 4.320 -0.002 0.000 0.209 139 K C 2.305 178.902 176.600 -0.005 0.000 1.048 139 K CA 2.103 58.352 56.287 -0.063 0.000 0.926 139 K CB -0.438 32.051 32.500 -0.017 0.000 0.713 139 K HN 0.342 nan 8.250 nan 0.000 0.444 140 Y N 1.370 121.568 120.300 -0.170 0.000 2.114 140 Y HA -0.208 4.341 4.550 -0.002 0.000 0.284 140 Y C 1.941 177.816 175.900 -0.042 0.000 1.143 140 Y CA 1.926 59.951 58.100 -0.125 0.000 1.135 140 Y CB -0.219 38.024 38.460 -0.362 0.000 0.980 140 Y HN 0.011 nan 8.280 nan 0.000 0.499 141 I N -0.299 120.315 120.570 0.073 0.000 2.163 141 I HA -0.408 3.761 4.170 -0.002 0.000 0.243 141 I C 2.257 178.454 176.117 0.134 0.000 1.085 141 I CA 2.073 63.438 61.300 0.108 0.000 1.347 141 I CB -0.688 37.423 38.000 0.185 0.000 1.044 141 I HN 0.378 nan 8.210 nan 0.000 0.408 142 H N -0.115 118.973 119.070 0.030 0.000 2.457 142 H HA -0.109 4.446 4.556 -0.002 0.000 0.294 142 H C 2.481 177.813 175.328 0.008 0.000 1.064 142 H CA 1.120 57.188 56.048 0.033 0.000 1.330 142 H CB 0.060 29.847 29.762 0.042 0.000 1.395 142 H HN 0.405 nan 8.280 nan 0.000 0.541 143 S N 0.545 116.299 115.700 0.090 0.000 2.447 143 S HA -0.011 4.458 4.470 -0.002 0.000 0.233 143 S C 1.988 176.594 174.600 0.009 0.000 1.006 143 S CA 0.572 58.791 58.200 0.032 0.000 0.957 143 S CB 0.107 63.301 63.200 -0.010 0.000 0.773 143 S HN 0.397 nan 8.310 nan 0.000 0.507 144 A N 1.030 123.843 122.820 -0.012 0.000 2.307 144 A HA 0.286 4.605 4.320 -0.002 0.000 0.218 144 A C 0.382 178.008 177.584 0.071 0.000 1.228 144 A CA 0.139 52.187 52.037 0.020 0.000 0.857 144 A CB -0.344 18.639 19.000 -0.028 0.000 0.897 144 A HN 0.350 nan 8.150 nan 0.000 0.495 145 D N -0.651 119.794 120.400 0.075 0.000 2.772 145 D HA -0.156 4.483 4.640 -0.002 0.000 0.233 145 D C -0.314 176.054 176.300 0.113 0.000 1.143 145 D CA 1.030 55.078 54.000 0.079 0.000 0.700 145 D CB -1.369 39.465 40.800 0.056 0.000 1.076 145 D HN 0.567 nan 8.370 nan 0.000 0.430 146 I N 0.818 121.468 120.570 0.133 0.000 2.359 146 I HA 0.328 4.497 4.170 -0.002 0.000 0.294 146 I C 0.853 177.126 176.117 0.260 0.000 0.987 146 I CA -0.702 60.694 61.300 0.161 0.000 1.225 146 I CB 1.361 39.401 38.000 0.067 0.000 1.366 146 I HN -0.150 nan 8.210 nan 0.000 0.466 147 I N 5.476 126.189 120.570 0.239 0.000 2.339 147 I HA 0.167 4.336 4.170 -0.002 0.000 0.290 147 I C 1.209 177.496 176.117 0.282 0.000 0.994 147 I CA -0.512 60.945 61.300 0.262 0.000 1.191 147 I CB 1.378 39.507 38.000 0.216 0.000 1.343 147 I HN 0.682 nan 8.210 nan 0.000 0.458 148 H N 6.891 126.069 119.070 0.181 0.000 2.276 148 H HA -0.078 4.478 4.556 -0.001 0.000 0.301 148 H C 1.716 177.057 175.328 0.021 0.000 1.073 148 H CA 2.343 58.411 56.048 0.033 0.000 1.311 148 H CB 0.412 30.043 29.762 -0.218 0.000 1.379 148 H HN 0.740 nan 8.280 nan 0.000 0.494 149 R N -0.590 120.052 120.500 0.238 0.000 3.405 149 R HA -0.180 4.159 4.340 -0.002 0.000 0.458 149 R C -0.541 175.821 176.300 0.102 0.000 0.589 149 R CA 1.443 57.591 56.100 0.079 0.000 1.480 149 R CB -1.486 28.817 30.300 0.005 0.000 2.107 149 R HN 0.454 nan 8.270 nan 0.000 0.379 150 D N 0.133 120.714 120.400 0.303 0.000 2.785 150 D HA 0.256 4.895 4.640 -0.002 0.000 0.324 150 D C -0.608 175.763 176.300 0.118 0.000 1.523 150 D CA -0.249 53.865 54.000 0.189 0.000 0.789 150 D CB 0.397 41.307 40.800 0.184 0.000 1.171 150 D HN 0.218 nan 8.370 nan 0.000 0.447 151 L N 2.018 123.195 121.223 -0.075 0.000 2.462 151 L HA 0.221 4.560 4.340 -0.002 0.000 0.272 151 L C 0.565 177.287 176.870 -0.246 0.000 1.166 151 L CA 0.615 55.258 54.840 -0.329 0.000 0.880 151 L CB 0.281 42.127 42.059 -0.354 0.000 1.142 151 L HN 0.146 nan 8.230 nan 0.000 0.473 152 K N 2.575 122.772 120.400 -0.339 0.000 2.578 152 K HA 0.453 4.772 4.320 -0.002 0.000 0.287 152 K C -2.758 173.577 176.600 -0.443 0.000 1.010 152 K CA -1.628 54.301 56.287 -0.597 0.000 0.889 152 K CB 1.267 33.399 32.500 -0.614 0.000 1.514 152 K HN -0.097 nan 8.250 nan 0.000 0.424 153 P HA -0.215 nan 4.420 nan 0.000 0.217 153 P C 1.182 178.392 177.300 -0.151 0.000 1.148 153 P CA 1.855 64.809 63.100 -0.243 0.000 0.828 153 P CB 0.091 31.690 31.700 -0.169 0.000 0.783 154 S N -2.222 113.395 115.700 -0.138 0.000 2.522 154 S HA 0.004 4.473 4.470 -0.002 0.000 0.227 154 S C 1.390 175.976 174.600 -0.022 0.000 0.986 154 S CA 0.547 58.717 58.200 -0.051 0.000 0.929 154 S CB -0.858 62.326 63.200 -0.027 0.000 0.769 154 S HN 0.074 nan 8.310 nan 0.000 0.529 155 N N 1.236 119.894 118.700 -0.071 0.000 2.251 155 N HA 0.354 5.093 4.740 -0.002 0.000 0.217 155 N C -0.853 174.602 175.510 -0.091 0.000 1.124 155 N CA 0.114 53.138 53.050 -0.044 0.000 0.843 155 N CB 0.432 38.897 38.487 -0.037 0.000 1.024 155 N HN 0.462 nan 8.380 nan 0.000 0.501 156 L N 0.730 121.894 121.223 -0.099 0.000 2.343 156 L HA 0.626 4.965 4.340 -0.002 0.000 0.278 156 L C -0.323 176.502 176.870 -0.074 0.000 0.996 156 L CA -0.819 53.955 54.840 -0.109 0.000 0.831 156 L CB 1.877 43.852 42.059 -0.140 0.000 1.232 156 L HN -0.119 nan 8.230 nan 0.000 0.413 157 A N 3.846 126.626 122.820 -0.067 0.000 2.312 157 A HA 0.898 5.217 4.320 -0.002 0.000 0.326 157 A C -0.690 176.859 177.584 -0.059 0.000 1.172 157 A CA -0.490 51.517 52.037 -0.050 0.000 0.821 157 A CB 1.546 20.521 19.000 -0.041 0.000 1.166 157 A HN 0.413 nan 8.150 nan 0.000 0.493 158 V N 2.732 122.619 119.914 -0.045 0.000 2.808 158 V HA 0.371 4.490 4.120 -0.002 0.000 0.308 158 V C -0.439 175.641 176.094 -0.024 0.000 1.099 158 V CA -0.849 61.425 62.300 -0.044 0.000 0.920 158 V CB 2.004 33.800 31.823 -0.046 0.000 1.014 158 V HN 1.157 nan 8.190 nan 0.000 0.425 159 N N 1.979 120.670 118.700 -0.014 0.000 2.681 159 N HA 0.334 5.073 4.740 -0.002 0.000 0.311 159 N C 0.854 176.374 175.510 0.017 0.000 1.303 159 N CA -0.519 52.531 53.050 -0.000 0.000 0.926 159 N CB 0.500 38.985 38.487 -0.003 0.000 1.136 159 N HN 0.532 nan 8.380 nan 0.000 0.592 160 E N -1.034 119.180 120.200 0.023 0.000 2.110 160 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 160 E C -0.123 176.509 176.600 0.054 0.000 0.988 160 E CA 1.420 57.839 56.400 0.031 0.000 0.804 160 E CB -0.337 29.380 29.700 0.028 0.000 0.745 160 E HN 0.560 nan 8.360 nan 0.000 0.458 161 D N -0.937 119.505 120.400 0.069 0.000 2.434 161 D HA 0.062 4.701 4.640 -0.002 0.000 0.232 161 D C -0.024 176.388 176.300 0.188 0.000 1.166 161 D CA 0.255 54.321 54.000 0.109 0.000 0.830 161 D CB -0.172 40.682 40.800 0.091 0.000 0.960 161 D HN 0.203 nan 8.370 nan 0.000 0.497 162 C N 0.774 120.170 119.300 0.160 0.000 4.392 162 C HA -0.175 4.284 4.460 -0.002 0.000 0.280 162 C C 0.665 175.725 174.990 0.117 0.000 1.381 162 C CA -0.034 59.108 59.018 0.207 0.000 1.871 162 C CB -2.460 25.553 27.740 0.455 0.000 1.323 162 C HN 0.418 nan 8.230 nan 0.000 0.772 163 E N -0.035 120.203 120.200 0.064 0.000 2.283 163 E HA 0.601 4.950 4.350 -0.002 0.000 0.278 163 E C -0.146 176.395 176.600 -0.098 0.000 1.027 163 E CA -0.228 56.151 56.400 -0.036 0.000 0.843 163 E CB 1.396 31.103 29.700 0.012 0.000 1.062 163 E HN 0.578 nan 8.360 nan 0.000 0.401 164 L N 2.418 123.543 121.223 -0.163 0.000 2.365 164 L HA 0.500 4.839 4.340 -0.002 0.000 0.273 164 L C -1.276 175.519 176.870 -0.125 0.000 1.000 164 L CA -0.625 54.124 54.840 -0.151 0.000 0.819 164 L CB 1.199 43.136 42.059 -0.204 0.000 1.284 164 L HN 0.416 nan 8.230 nan 0.000 0.418 165 K N 5.368 125.711 120.400 -0.096 0.000 2.371 165 K HA 0.538 4.857 4.320 -0.002 0.000 0.251 165 K C -1.168 175.389 176.600 -0.073 0.000 0.934 165 K CA -0.709 55.537 56.287 -0.068 0.000 0.798 165 K CB 2.654 35.133 32.500 -0.035 0.000 1.204 165 K HN 0.519 nan 8.250 nan 0.000 0.427 166 I N 4.241 124.768 120.570 -0.072 0.000 2.441 166 I HA 0.218 4.387 4.170 -0.002 0.000 0.287 166 I C -0.100 176.016 176.117 -0.002 0.000 1.049 166 I CA -0.315 60.919 61.300 -0.110 0.000 1.381 166 I CB 0.332 38.216 38.000 -0.194 0.000 1.409 166 I HN 0.292 nan 8.210 nan 0.000 0.523 167 L N 4.104 125.326 121.223 -0.001 0.000 2.257 167 L HA 0.512 4.851 4.340 -0.002 0.000 0.257 167 L C -0.514 176.454 176.870 0.163 0.000 1.033 167 L CA -1.089 53.815 54.840 0.107 0.000 0.835 167 L CB 1.069 43.157 42.059 0.048 0.000 1.398 167 L HN 0.505 nan 8.230 nan 0.000 0.429 168 D N 1.012 121.536 120.400 0.205 0.000 2.904 168 D HA -0.190 4.450 4.640 -0.002 0.000 0.231 168 D C -0.530 175.813 176.300 0.070 0.000 1.185 168 D CA 0.852 54.952 54.000 0.166 0.000 0.783 168 D CB -0.808 40.072 40.800 0.133 0.000 0.961 168 D HN 0.112 nan 8.370 nan 0.000 0.409 169 F N 0.596 120.427 119.950 -0.198 0.000 2.586 169 F HA 0.258 4.784 4.527 -0.002 0.000 0.344 169 F C 2.144 177.727 175.800 -0.362 0.000 1.188 169 F CA 0.214 57.864 58.000 -0.582 0.000 1.359 169 F CB 0.409 39.205 39.000 -0.341 0.000 1.129 169 F HN 0.138 nan 8.300 nan 0.000 0.609 170 G N 2.502 111.162 108.800 -0.234 0.000 2.404 170 G HA2 0.304 4.264 3.960 -0.002 0.000 0.289 170 G HA3 0.304 4.264 3.960 -0.002 0.000 0.289 170 G C 0.322 175.235 174.900 0.022 0.000 1.074 170 G CA -0.221 44.858 45.100 -0.034 0.000 1.210 170 G HN 0.697 nan 8.290 nan 0.000 0.434 171 L N 1.495 122.724 121.223 0.010 0.000 2.749 171 L HA 0.421 4.760 4.340 -0.002 0.000 0.242 171 L C 1.184 178.043 176.870 -0.020 0.000 1.103 171 L CA 0.221 55.065 54.840 0.006 0.000 0.906 171 L CB 0.418 42.476 42.059 -0.003 0.000 1.228 171 L HN 0.564 nan 8.230 nan 0.000 0.517 172 A N 0.565 123.358 122.820 -0.044 0.000 2.429 172 A HA 0.524 4.843 4.320 -0.002 0.000 0.289 172 A C -0.583 176.952 177.584 -0.081 0.000 1.043 172 A CA -0.606 51.388 52.037 -0.072 0.000 0.722 172 A CB 0.914 19.853 19.000 -0.101 0.000 1.243 172 A HN 0.039 nan 8.150 nan 0.000 0.415 173 R N 1.942 122.424 120.500 -0.030 0.000 2.583 173 R HA 0.072 4.412 4.340 -0.002 0.000 0.274 173 R C -0.519 175.777 176.300 -0.007 0.000 0.998 173 R CA 0.275 56.389 56.100 0.024 0.000 1.081 173 R CB 0.126 30.448 30.300 0.036 0.000 0.940 173 R HN 0.789 nan 8.270 nan 0.000 0.413 174 H N 0.259 119.319 119.070 -0.017 0.000 2.771 174 H HA -0.013 4.543 4.556 -0.001 0.000 0.364 174 H C 0.746 176.066 175.328 -0.014 0.000 1.133 174 H CA 0.682 56.719 56.048 -0.019 0.000 1.423 174 H CB 0.527 30.274 29.762 -0.025 0.000 1.425 174 H HN 0.582 nan 8.280 nan 0.000 0.606 175 T N -0.835 113.773 114.554 0.089 0.000 2.813 175 T HA -0.006 4.343 4.350 -0.002 0.000 0.297 175 T C 0.947 175.689 174.700 0.069 0.000 1.036 175 T CA -0.766 61.366 62.100 0.054 0.000 1.044 175 T CB 0.740 69.623 68.868 0.025 0.000 0.993 175 T HN 0.501 nan 8.240 nan 0.000 0.535 176 D N 0.424 120.849 120.400 0.042 0.000 2.144 176 D HA -0.098 4.542 4.640 -0.002 0.000 0.199 176 D C 1.621 177.947 176.300 0.043 0.000 0.984 176 D CA 1.456 55.480 54.000 0.040 0.000 0.834 176 D CB -0.325 40.484 40.800 0.014 0.000 0.955 176 D HN 0.828 nan 8.370 nan 0.000 0.465 177 D N 0.828 121.246 120.400 0.031 0.000 2.144 177 D HA -0.141 4.498 4.640 -0.002 0.000 0.200 177 D C 1.936 178.251 176.300 0.024 0.000 0.978 177 D CA 1.059 55.074 54.000 0.025 0.000 0.833 177 D CB 0.066 40.875 40.800 0.015 0.000 0.961 177 D HN 0.365 nan 8.370 nan 0.000 0.470 178 E N -0.570 119.650 120.200 0.033 0.000 2.347 178 E HA -0.128 4.221 4.350 -0.002 0.000 0.196 178 E C 1.284 177.874 176.600 -0.017 0.000 1.008 178 E CA 0.466 56.881 56.400 0.025 0.000 0.852 178 E CB -0.177 29.571 29.700 0.080 0.000 0.783 178 E HN 0.321 nan 8.360 nan 0.000 0.505 179 M N 1.408 121.007 119.600 -0.003 0.000 2.494 179 M HA 0.140 4.619 4.480 -0.002 0.000 0.232 179 M C 0.109 176.418 176.300 0.014 0.000 1.137 179 M CA 0.485 55.756 55.300 -0.048 0.000 1.012 179 M CB 0.184 32.779 32.600 -0.008 0.000 1.567 179 M HN -0.136 nan 8.290 nan 0.000 0.486 180 T N 1.028 115.609 114.554 0.044 0.000 2.767 180 T HA 0.608 4.957 4.350 -0.002 0.000 0.288 180 T C 0.760 175.495 174.700 0.058 0.000 0.963 180 T CA 0.442 62.601 62.100 0.098 0.000 1.019 180 T CB 1.593 70.505 68.868 0.074 0.000 0.923 180 T HN 0.647 nan 8.240 nan 0.000 0.468 181 G N 2.427 111.288 108.800 0.102 0.000 2.484 181 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.225 181 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.225 181 G C -0.735 174.268 174.900 0.173 0.000 1.250 181 G CA -0.575 44.605 45.100 0.133 0.000 0.926 181 G HN 0.709 nan 8.290 nan 0.000 0.581 182 Y N 1.864 122.219 120.300 0.091 0.000 2.736 182 Y HA 0.497 5.046 4.550 -0.002 0.000 0.339 182 Y C 0.837 176.738 175.900 0.002 0.000 1.301 182 Y CA -0.027 58.206 58.100 0.221 0.000 1.676 182 Y CB -0.177 38.429 38.460 0.244 0.000 1.725 182 Y HN 1.041 nan 8.280 nan 0.000 0.466 183 V N 0.451 120.022 119.914 -0.570 0.000 2.709 183 V HA 0.756 4.875 4.120 -0.002 0.000 0.308 183 V C 0.658 175.742 176.094 -1.683 0.000 1.062 183 V CA -0.330 61.438 62.300 -0.888 0.000 0.901 183 V CB 1.163 32.732 31.823 -0.423 0.000 1.003 183 V HN 0.427 nan 8.190 nan 0.000 0.425 184 A N 2.725 124.654 122.820 -1.484 0.000 2.070 184 A HA -0.068 4.251 4.320 -0.002 0.000 0.220 184 A C 2.125 179.451 177.584 -0.429 0.000 1.159 184 A CA 2.312 53.732 52.037 -1.028 0.000 0.656 184 A CB -0.972 17.819 19.000 -0.348 0.000 0.800 184 A HN 1.579 nan 8.150 nan 0.000 0.453 185 T N -2.662 111.645 114.554 -0.411 0.000 2.897 185 T HA -0.174 4.175 4.350 -0.002 0.000 0.271 185 T C 1.784 176.328 174.700 -0.261 0.000 1.084 185 T CA 1.586 63.526 62.100 -0.267 0.000 1.123 185 T CB -0.197 68.517 68.868 -0.256 0.000 0.865 185 T HN 0.548 nan 8.240 nan 0.000 0.496 186 R N -1.501 118.796 120.500 -0.337 0.000 2.316 186 R HA 0.153 4.492 4.340 -0.002 0.000 0.201 186 R C 1.536 177.808 176.300 -0.047 0.000 0.888 186 R CA -0.121 55.837 56.100 -0.238 0.000 1.041 186 R CB 0.139 30.244 30.300 -0.325 0.000 1.115 186 R HN 0.370 nan 8.270 nan 0.000 0.559 187 W N 0.220 121.434 121.300 -0.144 0.000 2.468 187 W HA -0.117 4.543 4.660 -0.001 0.000 0.262 187 W C 0.591 176.899 176.519 -0.351 0.000 1.241 187 W CA 0.661 57.829 57.345 -0.296 0.000 1.232 187 W CB -0.480 28.680 29.460 -0.500 0.000 1.124 187 W HN 0.172 nan 8.180 nan 0.000 0.597 188 Y N -0.390 120.055 120.300 0.242 0.000 2.507 188 Y HA 0.241 4.790 4.550 -0.002 0.000 0.254 188 Y C 1.126 177.176 175.900 0.250 0.000 1.171 188 Y CA -0.413 57.827 58.100 0.233 0.000 1.238 188 Y CB -0.257 38.278 38.460 0.125 0.000 1.148 188 Y HN -0.413 nan 8.280 nan 0.000 0.525 189 R N 1.412 122.048 120.500 0.227 0.000 2.357 189 R HA 0.515 4.854 4.340 -0.002 0.000 0.296 189 R C 0.263 176.512 176.300 -0.085 0.000 1.052 189 R CA -0.326 55.809 56.100 0.058 0.000 0.988 189 R CB 0.842 31.090 30.300 -0.088 0.000 1.025 189 R HN 0.161 nan 8.270 nan 0.000 0.469 190 A N 5.494 128.164 122.820 -0.250 0.000 2.498 190 A HA 0.143 4.462 4.320 -0.002 0.000 0.239 190 A C -1.047 176.077 177.584 -0.768 0.000 1.068 190 A CA -0.971 50.568 52.037 -0.830 0.000 0.766 190 A CB 0.011 18.732 19.000 -0.466 0.000 1.003 190 A HN 0.504 nan 8.150 nan 0.000 0.497 191 P HA -0.244 nan 4.420 nan 0.000 0.215 191 P C 1.104 177.749 177.300 -1.092 0.000 1.153 191 P CA 1.708 64.231 63.100 -0.962 0.000 0.853 191 P CB 0.008 31.106 31.700 -1.004 0.000 0.788 192 E N 0.318 120.030 120.200 -0.814 0.000 2.204 192 E HA -0.168 4.182 4.350 -0.002 0.000 0.195 192 E C 2.109 178.512 176.600 -0.328 0.000 0.990 192 E CA 0.941 57.049 56.400 -0.487 0.000 0.821 192 E CB -1.045 28.639 29.700 -0.027 0.000 0.750 192 E HN 0.339 nan 8.360 nan 0.000 0.477 193 I N -0.455 119.925 120.570 -0.318 0.000 3.462 193 I HA 0.012 4.181 4.170 -0.002 0.000 0.290 193 I C 2.533 178.512 176.117 -0.231 0.000 1.236 193 I CA 0.098 61.272 61.300 -0.210 0.000 1.418 193 I CB 0.082 37.924 38.000 -0.264 0.000 1.102 193 I HN 0.037 nan 8.210 nan 0.000 0.441 194 M N 0.201 119.606 119.600 -0.326 0.000 2.132 194 M HA -0.140 4.339 4.480 -0.002 0.000 0.263 194 M C 0.897 177.098 176.300 -0.165 0.000 1.065 194 M CA 1.684 56.836 55.300 -0.247 0.000 1.122 194 M CB 0.220 32.633 32.600 -0.310 0.000 1.365 194 M HN 0.161 nan 8.290 nan 0.000 0.411 195 L N 0.051 121.059 121.223 -0.358 0.000 2.640 195 L HA 0.202 4.541 4.340 -0.002 0.000 0.230 195 L C 0.560 177.343 176.870 -0.146 0.000 1.123 195 L CA 0.494 55.182 54.840 -0.253 0.000 0.900 195 L CB -1.676 40.170 42.059 -0.355 0.000 1.146 195 L HN 0.543 nan 8.230 nan 0.000 0.484 196 N N -0.333 118.275 118.700 -0.153 0.000 2.714 196 N HA -0.248 4.491 4.740 -0.002 0.000 0.253 196 N C 0.605 176.187 175.510 0.120 0.000 1.024 196 N CA 0.003 53.049 53.050 -0.007 0.000 0.726 196 N CB -0.322 38.178 38.487 0.022 0.000 0.908 196 N HN 0.257 nan 8.380 nan 0.000 0.542 197 W N 0.144 121.429 121.300 -0.026 0.000 2.402 197 W HA 0.069 4.728 4.660 -0.001 0.000 0.286 197 W C 1.429 177.911 176.519 -0.062 0.000 1.221 197 W CA 1.327 58.650 57.345 -0.037 0.000 1.257 197 W CB -0.460 28.977 29.460 -0.037 0.000 1.120 197 W HN 0.485 nan 8.180 nan 0.000 0.551 198 M N -3.047 116.645 119.600 0.153 0.000 3.012 198 M HA 0.285 4.764 4.480 -0.002 0.000 0.272 198 M C -0.893 175.387 176.300 -0.034 0.000 1.187 198 M CA -0.874 54.431 55.300 0.008 0.000 0.813 198 M CB 1.641 34.288 32.600 0.079 0.000 1.626 198 M HN -0.326 nan 8.290 nan 0.000 0.507 199 H N 2.075 121.165 119.070 0.033 0.000 3.004 199 H HA 0.255 4.810 4.556 -0.002 0.000 0.316 199 H C -1.127 174.181 175.328 -0.034 0.000 1.014 199 H CA 0.648 56.660 56.048 -0.060 0.000 1.454 199 H CB -0.140 29.560 29.762 -0.104 0.000 1.472 199 H HN 0.597 nan 8.280 nan 0.000 0.571 200 Y N 2.002 122.381 120.300 0.133 0.000 2.392 200 Y HA 0.357 4.906 4.550 -0.002 0.000 0.323 200 Y C 0.097 176.028 175.900 0.051 0.000 1.291 200 Y CA -1.254 56.886 58.100 0.066 0.000 1.345 200 Y CB 0.713 39.191 38.460 0.031 0.000 1.320 200 Y HN 0.653 nan 8.280 nan 0.000 0.518 201 N N -1.587 117.297 118.700 0.308 0.000 3.418 201 N HA 0.146 4.885 4.740 -0.002 0.000 0.316 201 N C 0.107 175.710 175.510 0.154 0.000 1.601 201 N CA -0.499 52.661 53.050 0.183 0.000 0.805 201 N CB 0.290 38.810 38.487 0.055 0.000 1.873 201 N HN 0.710 nan 8.380 nan 0.000 0.615 202 Q N -1.229 118.562 119.800 -0.016 0.000 2.364 202 Q HA -0.127 4.212 4.340 -0.002 0.000 0.209 202 Q C 0.714 176.644 176.000 -0.117 0.000 0.977 202 Q CA 1.958 57.625 55.803 -0.226 0.000 0.885 202 Q CB -0.850 27.462 28.738 -0.710 0.000 0.941 202 Q HN 0.810 nan 8.270 nan 0.000 0.464 203 T N -1.055 113.503 114.554 0.007 0.000 3.051 203 T HA -0.058 4.291 4.350 -0.002 0.000 0.269 203 T C 1.917 176.708 174.700 0.151 0.000 1.127 203 T CA 0.841 62.998 62.100 0.095 0.000 1.107 203 T CB -0.538 68.393 68.868 0.105 0.000 0.898 203 T HN 0.353 nan 8.240 nan 0.000 0.517 204 V N 0.217 120.204 119.914 0.122 0.000 2.490 204 V HA -0.140 3.979 4.120 -0.002 0.000 0.250 204 V C 2.075 178.273 176.094 0.174 0.000 1.061 204 V CA 1.943 64.309 62.300 0.110 0.000 1.064 204 V CB -0.784 31.035 31.823 -0.008 0.000 0.670 204 V HN 0.256 nan 8.190 nan 0.000 0.461 205 D N 0.598 121.107 120.400 0.181 0.000 2.178 205 D HA -0.040 4.600 4.640 -0.002 0.000 0.202 205 D C 2.208 178.614 176.300 0.177 0.000 0.974 205 D CA 1.349 55.460 54.000 0.186 0.000 0.841 205 D CB -0.053 40.910 40.800 0.271 0.000 0.953 205 D HN 0.432 nan 8.370 nan 0.000 0.478 206 I N 0.391 121.090 120.570 0.214 0.000 2.315 206 I HA -0.202 3.967 4.170 -0.002 0.000 0.248 206 I C 2.364 178.593 176.117 0.185 0.000 1.117 206 I CA 0.616 62.020 61.300 0.173 0.000 1.404 206 I CB -0.964 37.142 38.000 0.176 0.000 1.071 206 I HN 0.264 nan 8.210 nan 0.000 0.419 207 W N 2.257 123.606 121.300 0.082 0.000 2.338 207 W HA -0.224 4.435 4.660 -0.002 0.000 0.304 207 W C 2.502 179.086 176.519 0.110 0.000 1.212 207 W CA 1.804 59.206 57.345 0.095 0.000 1.264 207 W CB -0.293 29.213 29.460 0.077 0.000 1.142 207 W HN 0.101 nan 8.180 nan 0.000 0.512 208 S N 0.799 116.684 115.700 0.309 0.000 2.370 208 S HA -0.196 4.273 4.470 -0.002 0.000 0.226 208 S C 1.864 176.515 174.600 0.085 0.000 1.033 208 S CA 1.731 60.065 58.200 0.223 0.000 1.011 208 S CB -0.788 62.511 63.200 0.164 0.000 0.852 208 S HN 0.129 nan 8.310 nan 0.000 0.457 209 V N 1.747 121.680 119.914 0.030 0.000 2.343 209 V HA -0.156 3.963 4.120 -0.002 0.000 0.247 209 V C 2.647 178.713 176.094 -0.046 0.000 1.051 209 V CA 1.927 64.216 62.300 -0.017 0.000 1.036 209 V CB -1.544 30.268 31.823 -0.018 0.000 0.654 209 V HN 0.593 nan 8.190 nan 0.000 0.451 210 G N -1.235 107.506 108.800 -0.098 0.000 2.442 210 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.219 210 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.219 210 G C 1.717 176.500 174.900 -0.195 0.000 1.141 210 G CA 1.337 46.330 45.100 -0.180 0.000 0.763 210 G HN 0.542 nan 8.290 nan 0.000 0.554 211 C N 0.201 119.402 119.300 -0.164 0.000 2.440 211 C HA 0.095 4.554 4.460 -0.002 0.000 0.278 211 C C 2.830 177.846 174.990 0.043 0.000 1.295 211 C CA 0.366 59.334 59.018 -0.083 0.000 1.738 211 C CB -0.900 26.886 27.740 0.077 0.000 1.987 211 C HN 0.473 nan 8.230 nan 0.000 0.492 212 I N 0.240 120.868 120.570 0.097 0.000 2.202 212 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 212 I C 2.658 178.776 176.117 0.002 0.000 1.091 212 I CA 1.549 62.896 61.300 0.078 0.000 1.368 212 I CB -0.468 37.531 38.000 -0.002 0.000 1.058 212 I HN 0.343 nan 8.210 nan 0.000 0.410 213 M N 0.795 120.369 119.600 -0.043 0.000 2.108 213 M HA -0.244 4.235 4.480 -0.002 0.000 0.261 213 M C 2.434 178.654 176.300 -0.133 0.000 1.066 213 M CA 2.259 57.517 55.300 -0.070 0.000 1.107 213 M CB -0.138 32.406 32.600 -0.093 0.000 1.356 213 M HN 0.284 nan 8.290 nan 0.000 0.406 214 A N -0.131 122.572 122.820 -0.196 0.000 1.883 214 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 214 A C 1.950 179.491 177.584 -0.072 0.000 1.186 214 A CA 2.144 54.043 52.037 -0.229 0.000 0.624 214 A CB -0.979 17.908 19.000 -0.189 0.000 0.822 214 A HN 0.710 nan 8.150 nan 0.000 0.444 215 E N -0.269 119.906 120.200 -0.042 0.000 2.110 215 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 215 E C 1.891 178.498 176.600 0.012 0.000 0.988 215 E CA 0.953 57.353 56.400 -0.001 0.000 0.804 215 E CB -0.188 29.546 29.700 0.056 0.000 0.745 215 E HN 0.664 nan 8.360 nan 0.000 0.458 216 L N 0.342 121.570 121.223 0.008 0.000 2.141 216 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 216 L C 2.388 179.273 176.870 0.025 0.000 1.094 216 L CA 0.646 55.499 54.840 0.021 0.000 0.763 216 L CB -0.277 41.801 42.059 0.032 0.000 0.908 216 L HN 0.225 nan 8.230 nan 0.000 0.437 217 L N -0.648 120.577 121.223 0.003 0.000 2.131 217 L HA -0.111 4.228 4.340 -0.002 0.000 0.206 217 L C 2.590 179.485 176.870 0.041 0.000 1.087 217 L CA 1.703 56.552 54.840 0.014 0.000 0.767 217 L CB -0.558 41.472 42.059 -0.049 0.000 0.917 217 L HN 0.405 nan 8.230 nan 0.000 0.441 218 T N -5.017 109.563 114.554 0.044 0.000 3.015 218 T HA 0.242 4.591 4.350 -0.002 0.000 0.250 218 T C 1.519 176.229 174.700 0.016 0.000 1.057 218 T CA 0.482 62.608 62.100 0.043 0.000 1.066 218 T CB 0.701 69.597 68.868 0.048 0.000 0.959 218 T HN 0.366 nan 8.240 nan 0.000 0.488 219 G N 2.020 110.829 108.800 0.015 0.000 2.162 219 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.260 219 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.260 219 G C -0.001 174.898 174.900 -0.002 0.000 0.976 219 G CA -0.045 45.061 45.100 0.011 0.000 0.655 219 G HN 0.665 nan 8.290 nan 0.000 0.533 220 R N 0.238 120.725 120.500 -0.021 0.000 2.686 220 R HA 0.537 4.876 4.340 -0.002 0.000 0.286 220 R C 0.093 176.335 176.300 -0.097 0.000 0.969 220 R CA -0.466 55.599 56.100 -0.059 0.000 0.898 220 R CB 0.683 30.933 30.300 -0.084 0.000 1.183 220 R HN 0.153 nan 8.270 nan 0.000 0.456 221 T N 2.929 117.397 114.554 -0.143 0.000 2.905 221 T HA -0.050 4.299 4.350 -0.002 0.000 0.299 221 T C 1.609 176.102 174.700 -0.344 0.000 1.024 221 T CA -0.064 61.883 62.100 -0.254 0.000 1.151 221 T CB 0.447 69.036 68.868 -0.465 0.000 0.987 221 T HN 0.368 nan 8.240 nan 0.000 0.535 222 L N 2.620 123.597 121.223 -0.411 0.000 2.044 222 L HA 0.236 4.575 4.340 -0.002 0.000 0.205 222 L C 0.462 176.876 176.870 -0.760 0.000 1.075 222 L CA 1.730 56.184 54.840 -0.642 0.000 0.747 222 L CB -0.154 41.406 42.059 -0.831 0.000 0.903 222 L HN 0.642 nan 8.230 nan 0.000 0.435 223 F N 1.214 120.986 119.950 -0.296 0.000 2.523 223 F HA 0.399 4.925 4.527 -0.002 0.000 0.322 223 F C -2.068 173.413 175.800 -0.530 0.000 1.361 223 F CA -2.706 55.131 58.000 -0.271 0.000 1.151 223 F CB 0.011 38.953 39.000 -0.096 0.000 1.391 223 F HN 0.046 nan 8.300 nan 0.000 0.566 224 P HA 0.128 nan 4.420 nan 0.000 0.230 224 P C 0.591 177.594 177.300 -0.495 0.000 1.791 224 P CA 0.291 62.584 63.100 -1.345 0.000 1.020 224 P CB 0.320 31.397 31.700 -1.038 0.000 1.977 225 G N 1.436 110.148 108.800 -0.146 0.000 2.483 225 G HA2 0.207 4.166 3.960 -0.002 0.000 0.248 225 G HA3 0.207 4.166 3.960 -0.002 0.000 0.248 225 G C 1.215 176.370 174.900 0.425 0.000 1.248 225 G CA -0.206 45.002 45.100 0.181 0.000 0.838 225 G HN 0.333 nan 8.290 nan 0.000 0.566 226 T N -1.770 112.996 114.554 0.353 0.000 3.085 226 T HA 0.159 4.508 4.350 -0.002 0.000 0.263 226 T C 0.457 175.317 174.700 0.266 0.000 1.127 226 T CA 0.977 63.301 62.100 0.374 0.000 1.103 226 T CB -0.387 68.598 68.868 0.195 0.000 0.921 226 T HN 0.794 nan 8.240 nan 0.000 0.510 227 D N -1.974 118.556 120.400 0.216 0.000 2.769 227 D HA 0.200 4.839 4.640 -0.002 0.000 0.309 227 D C 0.025 176.426 176.300 0.169 0.000 1.315 227 D CA -0.845 53.270 54.000 0.192 0.000 0.780 227 D CB 0.013 40.915 40.800 0.170 0.000 1.312 227 D HN -0.089 nan 8.370 nan 0.000 0.437 228 H N -0.577 118.511 119.070 0.030 0.000 2.352 228 H HA -0.007 4.548 4.556 -0.002 0.000 0.299 228 H C 1.493 176.826 175.328 0.008 0.000 1.097 228 H CA 1.781 57.828 56.048 -0.003 0.000 1.311 228 H CB -0.046 29.692 29.762 -0.040 0.000 1.377 228 H HN 0.325 nan 8.280 nan 0.000 0.504 229 I N -0.062 120.600 120.570 0.154 0.000 2.400 229 I HA -0.133 4.036 4.170 -0.002 0.000 0.248 229 I C 2.033 178.221 176.117 0.119 0.000 1.109 229 I CA 1.021 62.392 61.300 0.118 0.000 1.425 229 I CB -0.917 37.120 38.000 0.061 0.000 1.094 229 I HN 0.232 nan 8.210 nan 0.000 0.425 230 D N 0.781 121.246 120.400 0.108 0.000 2.133 230 D HA -0.287 4.352 4.640 -0.002 0.000 0.195 230 D C 2.246 178.597 176.300 0.085 0.000 0.997 230 D CA 1.537 55.596 54.000 0.098 0.000 0.840 230 D CB 0.054 40.918 40.800 0.107 0.000 0.947 230 D HN 0.306 nan 8.370 nan 0.000 0.452 231 Q N -0.839 119.009 119.800 0.080 0.000 2.119 231 Q HA -0.132 4.207 4.340 -0.002 0.000 0.201 231 Q C 2.151 178.133 176.000 -0.029 0.000 0.972 231 Q CA 0.818 56.645 55.803 0.040 0.000 0.847 231 Q CB -0.149 28.612 28.738 0.039 0.000 0.903 231 Q HN 0.369 nan 8.270 nan 0.000 0.433 232 L N 1.046 122.270 121.223 0.001 0.000 2.046 232 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 232 L C 1.809 178.694 176.870 0.025 0.000 1.077 232 L CA 1.848 56.687 54.840 -0.001 0.000 0.747 232 L CB -0.234 41.886 42.059 0.102 0.000 0.896 232 L HN 0.049 nan 8.230 nan 0.000 0.432 233 K N -0.666 119.772 120.400 0.063 0.000 2.097 233 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 233 K C 2.064 178.693 176.600 0.049 0.000 1.049 233 K CA 1.624 57.948 56.287 0.063 0.000 0.933 233 K CB -0.342 32.204 32.500 0.075 0.000 0.717 233 K HN 0.352 nan 8.250 nan 0.000 0.442 234 L N 0.833 122.086 121.223 0.049 0.000 2.046 234 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 234 L C 2.387 179.313 176.870 0.094 0.000 1.077 234 L CA 1.209 56.112 54.840 0.105 0.000 0.747 234 L CB -0.527 41.637 42.059 0.175 0.000 0.896 234 L HN 0.173 nan 8.230 nan 0.000 0.432 235 I N -0.112 120.344 120.570 -0.191 0.000 2.142 235 I HA -0.319 3.850 4.170 -0.002 0.000 0.240 235 I C 2.423 178.542 176.117 0.005 0.000 1.078 235 I CA 1.464 62.535 61.300 -0.382 0.000 1.343 235 I CB -0.296 37.407 38.000 -0.496 0.000 1.046 235 I HN 0.216 nan 8.210 nan 0.000 0.405 236 L N 0.139 121.381 121.223 0.033 0.000 2.201 236 L HA -0.165 4.174 4.340 -0.002 0.000 0.212 236 L C 2.711 179.637 176.870 0.093 0.000 1.105 236 L CA 0.976 55.866 54.840 0.083 0.000 0.775 236 L CB -0.635 41.465 42.059 0.068 0.000 0.913 236 L HN 0.251 nan 8.230 nan 0.000 0.440 237 R N 0.424 120.976 120.500 0.085 0.000 2.096 237 R HA -0.194 4.145 4.340 -0.002 0.000 0.235 237 R C 2.292 178.654 176.300 0.103 0.000 1.127 237 R CA 1.331 57.478 56.100 0.079 0.000 0.968 237 R CB -0.096 30.240 30.300 0.061 0.000 0.861 237 R HN 0.206 nan 8.270 nan 0.000 0.440 238 L N 0.320 121.634 121.223 0.151 0.000 2.023 238 L HA -0.077 4.262 4.340 -0.002 0.000 0.205 238 L C 2.025 179.057 176.870 0.271 0.000 1.073 238 L CA 1.667 56.608 54.840 0.168 0.000 0.745 238 L CB -0.161 42.024 42.059 0.210 0.000 0.900 238 L HN 0.159 nan 8.230 nan 0.000 0.435 239 V N -2.343 117.748 119.914 0.294 0.000 3.650 239 V HA 0.565 4.684 4.120 -0.002 0.000 0.271 239 V C 0.881 177.101 176.094 0.209 0.000 1.281 239 V CA 0.157 62.649 62.300 0.319 0.000 1.120 239 V CB -1.114 30.935 31.823 0.377 0.000 0.856 239 V HN 0.677 nan 8.190 nan 0.000 0.443 240 G N 1.061 109.956 108.800 0.159 0.000 2.692 240 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.686 240 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.686 240 G C -0.252 174.700 174.900 0.086 0.000 1.243 240 G CA -0.300 44.864 45.100 0.106 0.000 0.782 240 G HN 1.358 nan 8.290 nan 0.000 0.625 241 T N 0.308 114.892 114.554 0.049 0.000 2.898 241 T HA 0.563 4.912 4.350 -0.002 0.000 0.301 241 T C -1.945 172.761 174.700 0.010 0.000 1.049 241 T CA -0.682 61.430 62.100 0.021 0.000 1.095 241 T CB 1.129 69.990 68.868 -0.010 0.000 0.976 241 T HN 0.519 nan 8.240 nan 0.000 0.539 242 P HA 0.324 nan 4.420 nan 0.000 0.268 242 P C 0.579 177.850 177.300 -0.048 0.000 1.204 242 P CA -0.078 62.995 63.100 -0.045 0.000 0.768 242 P CB 0.243 31.865 31.700 -0.131 0.000 0.842 243 G N 1.486 110.268 108.800 -0.030 0.000 2.580 243 G HA2 0.354 4.313 3.960 -0.002 0.000 0.278 243 G HA3 0.354 4.313 3.960 -0.002 0.000 0.278 243 G C 1.055 175.926 174.900 -0.048 0.000 1.212 243 G CA -0.068 45.013 45.100 -0.031 0.000 0.939 243 G HN 0.479 nan 8.290 nan 0.000 0.513 244 A N -0.973 121.823 122.820 -0.041 0.000 2.019 244 A HA -0.029 4.290 4.320 -0.002 0.000 0.219 244 A C 2.004 179.562 177.584 -0.044 0.000 1.164 244 A CA 1.994 54.002 52.037 -0.047 0.000 0.644 244 A CB -0.432 18.546 19.000 -0.036 0.000 0.805 244 A HN 0.785 nan 8.150 nan 0.000 0.449 245 E N -0.406 119.775 120.200 -0.031 0.000 2.051 245 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 245 E C 1.935 178.516 176.600 -0.032 0.000 0.991 245 E CA 1.127 57.513 56.400 -0.023 0.000 0.799 245 E CB -0.154 29.541 29.700 -0.009 0.000 0.748 245 E HN 0.496 nan 8.360 nan 0.000 0.449 246 L N 1.125 122.324 121.223 -0.040 0.000 2.109 246 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 246 L C 2.239 179.040 176.870 -0.115 0.000 1.086 246 L CA 1.243 56.049 54.840 -0.057 0.000 0.760 246 L CB -0.732 41.299 42.059 -0.046 0.000 0.910 246 L HN 0.324 nan 8.230 nan 0.000 0.437 247 L N 0.137 121.279 121.223 -0.134 0.000 2.043 247 L HA -0.306 4.034 4.340 -0.002 0.000 0.212 247 L C 2.704 179.493 176.870 -0.135 0.000 1.075 247 L CA 1.529 56.265 54.840 -0.172 0.000 0.752 247 L CB -0.533 41.440 42.059 -0.144 0.000 0.891 247 L HN 0.288 nan 8.230 nan 0.000 0.432 248 K N 0.263 120.610 120.400 -0.088 0.000 2.113 248 K HA -0.211 4.108 4.320 -0.002 0.000 0.208 248 K C 1.906 178.470 176.600 -0.059 0.000 1.047 248 K CA 1.491 57.740 56.287 -0.063 0.000 0.928 248 K CB 0.008 32.484 32.500 -0.040 0.000 0.716 248 K HN 0.334 nan 8.250 nan 0.000 0.446 249 K N 0.200 120.564 120.400 -0.059 0.000 2.459 249 K HA 0.074 4.393 4.320 -0.002 0.000 0.193 249 K C 0.353 176.926 176.600 -0.044 0.000 1.030 249 K CA 0.257 56.525 56.287 -0.033 0.000 1.026 249 K CB 0.240 32.736 32.500 -0.008 0.000 0.809 249 K HN 0.124 nan 8.250 nan 0.000 0.504 250 I N 2.362 122.867 120.570 -0.108 0.000 2.308 250 I HA -0.039 4.130 4.170 -0.002 0.000 0.293 250 I C 1.100 177.163 176.117 -0.091 0.000 1.078 250 I CA -0.147 61.071 61.300 -0.137 0.000 1.292 250 I CB 1.153 38.937 38.000 -0.359 0.000 1.423 250 I HN 0.086 nan 8.210 nan 0.000 0.493 251 S N 2.211 117.884 115.700 -0.044 0.000 2.558 251 S HA -0.014 4.455 4.470 -0.002 0.000 0.217 251 S C 0.958 175.538 174.600 -0.032 0.000 0.975 251 S CA -0.397 57.780 58.200 -0.039 0.000 0.912 251 S CB 0.089 63.267 63.200 -0.038 0.000 0.776 251 S HN 0.581 nan 8.310 nan 0.000 0.526 252 S N 1.500 117.188 115.700 -0.020 0.000 2.481 252 S HA 0.194 4.663 4.470 -0.002 0.000 0.276 252 S C 0.912 175.500 174.600 -0.019 0.000 1.247 252 S CA -0.570 57.629 58.200 -0.002 0.000 1.053 252 S CB 0.883 64.112 63.200 0.048 0.000 0.925 252 S HN 0.530 nan 8.310 nan 0.000 0.491 253 E N 3.603 123.795 120.200 -0.013 0.000 2.152 253 E HA -0.094 4.255 4.350 -0.002 0.000 0.192 253 E C 1.809 178.406 176.600 -0.004 0.000 0.983 253 E CA 0.983 57.372 56.400 -0.018 0.000 0.818 253 E CB -0.148 29.545 29.700 -0.012 0.000 0.758 253 E HN 0.723 nan 8.360 nan 0.000 0.467 254 S N -0.301 115.408 115.700 0.015 0.000 2.368 254 S HA -0.088 4.381 4.470 -0.002 0.000 0.224 254 S C 1.992 176.636 174.600 0.073 0.000 1.029 254 S CA 1.121 59.344 58.200 0.038 0.000 0.988 254 S CB -0.174 63.046 63.200 0.033 0.000 0.838 254 S HN 0.411 nan 8.310 nan 0.000 0.462 255 A N 1.812 124.680 122.820 0.080 0.000 1.877 255 A HA -0.070 4.249 4.320 -0.002 0.000 0.216 255 A C 2.190 179.775 177.584 0.002 0.000 1.186 255 A CA 1.693 53.809 52.037 0.131 0.000 0.620 255 A CB -0.825 18.299 19.000 0.206 0.000 0.822 255 A HN 0.601 nan 8.150 nan 0.000 0.443 256 R N -0.316 120.121 120.500 -0.105 0.000 2.117 256 R HA -0.230 4.109 4.340 -0.002 0.000 0.243 256 R C 2.091 178.331 176.300 -0.101 0.000 1.143 256 R CA 1.998 57.995 56.100 -0.172 0.000 0.968 256 R CB -0.370 29.843 30.300 -0.146 0.000 0.863 256 R HN 0.662 nan 8.270 nan 0.000 0.444 257 N N -0.715 117.967 118.700 -0.030 0.000 2.188 257 N HA -0.216 4.523 4.740 -0.002 0.000 0.184 257 N C 1.617 177.142 175.510 0.026 0.000 1.018 257 N CA 1.150 54.197 53.050 -0.005 0.000 0.858 257 N CB -0.230 38.269 38.487 0.020 0.000 0.989 257 N HN 0.294 nan 8.380 nan 0.000 0.426 258 Y N 0.893 121.179 120.300 -0.024 0.000 2.200 258 Y HA 0.029 4.578 4.550 -0.001 0.000 0.290 258 Y C 1.816 177.713 175.900 -0.006 0.000 1.137 258 Y CA 1.303 59.403 58.100 -0.000 0.000 1.163 258 Y CB -0.394 38.085 38.460 0.031 0.000 0.988 258 Y HN 0.107 nan 8.280 nan 0.000 0.518 259 I N 0.319 120.729 120.570 -0.266 0.000 2.264 259 I HA -0.376 3.793 4.170 -0.002 0.000 0.248 259 I C 2.180 178.123 176.117 -0.291 0.000 1.111 259 I CA 1.773 62.875 61.300 -0.330 0.000 1.382 259 I CB -0.441 37.403 38.000 -0.260 0.000 1.060 259 I HN 0.340 nan 8.210 nan 0.000 0.418 260 Q N 0.017 119.692 119.800 -0.208 0.000 2.436 260 Q HA -0.108 4.231 4.340 -0.002 0.000 0.209 260 Q C 2.193 178.109 176.000 -0.139 0.000 0.965 260 Q CA 1.359 57.072 55.803 -0.149 0.000 0.910 260 Q CB 0.017 28.692 28.738 -0.105 0.000 0.980 260 Q HN 0.595 nan 8.270 nan 0.000 0.491 261 S N -0.522 115.068 115.700 -0.184 0.000 2.489 261 S HA -0.005 4.464 4.470 -0.002 0.000 0.228 261 S C 0.626 175.140 174.600 -0.143 0.000 0.995 261 S CA -0.004 58.115 58.200 -0.134 0.000 0.934 261 S CB 0.088 63.233 63.200 -0.092 0.000 0.771 261 S HN 0.057 nan 8.310 nan 0.000 0.522 262 L N 2.904 124.004 121.223 -0.205 0.000 2.371 262 L HA 0.393 4.732 4.340 -0.002 0.000 0.272 262 L C 0.564 177.382 176.870 -0.088 0.000 1.124 262 L CA 0.135 54.883 54.840 -0.153 0.000 0.816 262 L CB 0.416 42.360 42.059 -0.191 0.000 1.129 262 L HN 0.066 nan 8.230 nan 0.000 0.448 263 T N 3.175 117.697 114.554 -0.053 0.000 2.902 263 T HA 0.089 4.438 4.350 -0.002 0.000 0.301 263 T C 0.335 175.018 174.700 -0.029 0.000 1.012 263 T CA -0.233 61.847 62.100 -0.033 0.000 1.151 263 T CB 0.009 68.867 68.868 -0.017 0.000 0.946 263 T HN 0.434 nan 8.240 nan 0.000 0.542 264 Q N 2.652 122.437 119.800 -0.025 0.000 2.364 264 Q HA 0.399 4.738 4.340 -0.002 0.000 0.267 264 Q C -0.253 175.746 176.000 -0.002 0.000 0.999 264 Q CA 0.322 56.114 55.803 -0.017 0.000 0.886 264 Q CB 0.604 29.331 28.738 -0.018 0.000 1.243 264 Q HN 0.560 nan 8.270 nan 0.000 0.415 265 M N 3.252 122.857 119.600 0.008 0.000 2.446 265 M HA 0.460 4.939 4.480 -0.002 0.000 0.294 265 M C -2.432 173.888 176.300 0.034 0.000 1.158 265 M CA -2.096 53.217 55.300 0.022 0.000 0.899 265 M CB 2.488 35.106 32.600 0.030 0.000 1.687 265 M HN 0.432 nan 8.290 nan 0.000 0.455 266 P HA 0.192 nan 4.420 nan 0.000 0.279 266 P C -1.355 175.990 177.300 0.074 0.000 1.252 266 P CA -0.537 62.591 63.100 0.047 0.000 0.811 266 P CB 0.912 32.635 31.700 0.039 0.000 1.035 267 K N 2.488 122.941 120.400 0.088 0.000 2.448 267 K HA 0.092 4.411 4.320 -0.002 0.000 0.278 267 K C 0.322 177.010 176.600 0.147 0.000 1.009 267 K CA 0.026 56.395 56.287 0.137 0.000 0.995 267 K CB 0.046 32.616 32.500 0.116 0.000 0.917 267 K HN 0.410 nan 8.250 nan 0.000 0.481 268 M N 2.642 122.366 119.600 0.207 0.000 2.202 268 M HA 0.018 4.497 4.480 -0.002 0.000 0.316 268 M C 0.690 177.146 176.300 0.262 0.000 1.138 268 M CA -0.315 55.092 55.300 0.178 0.000 1.151 268 M CB 0.379 33.046 32.600 0.112 0.000 1.422 268 M HN 0.595 nan 8.290 nan 0.000 0.471 269 N N 0.955 119.762 118.700 0.179 0.000 2.401 269 N HA 0.042 4.782 4.740 -0.002 0.000 0.255 269 N C -0.063 175.620 175.510 0.288 0.000 1.110 269 N CA 0.163 53.330 53.050 0.195 0.000 0.949 269 N CB 0.406 38.952 38.487 0.099 0.000 1.110 269 N HN 0.442 nan 8.380 nan 0.000 0.490 270 F N 2.546 122.527 119.950 0.052 0.000 2.293 270 F HA 0.004 4.530 4.527 -0.002 0.000 0.300 270 F C 2.266 178.143 175.800 0.129 0.000 1.086 270 F CA 0.689 58.760 58.000 0.117 0.000 1.375 270 F CB -0.749 38.373 39.000 0.202 0.000 1.045 270 F HN 0.674 nan 8.300 nan 0.000 0.516 271 A N -0.087 122.889 122.820 0.260 0.000 2.015 271 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 271 A C 1.961 179.594 177.584 0.083 0.000 1.163 271 A CA 1.655 53.786 52.037 0.157 0.000 0.646 271 A CB -0.532 18.531 19.000 0.106 0.000 0.806 271 A HN 0.314 nan 8.150 nan 0.000 0.448 272 N N -0.500 118.227 118.700 0.046 0.000 2.373 272 N HA 0.034 4.773 4.740 -0.002 0.000 0.181 272 N C 1.414 176.863 175.510 -0.103 0.000 1.082 272 N CA 0.878 53.919 53.050 -0.015 0.000 0.885 272 N CB 0.250 38.732 38.487 -0.009 0.000 0.977 272 N HN 0.293 nan 8.380 nan 0.000 0.462 273 V N -0.039 119.760 119.914 -0.192 0.000 2.331 273 V HA 0.009 4.128 4.120 -0.002 0.000 0.242 273 V C 0.417 176.166 176.094 -0.575 0.000 1.034 273 V CA 1.068 63.073 62.300 -0.491 0.000 1.027 273 V CB -0.323 30.982 31.823 -0.863 0.000 0.667 273 V HN 0.043 nan 8.190 nan 0.000 0.457 274 F N 0.821 120.714 119.950 -0.095 0.000 2.640 274 F HA 0.448 4.974 4.527 -0.002 0.000 0.331 274 F C 0.474 176.249 175.800 -0.041 0.000 1.200 274 F CA -0.705 57.246 58.000 -0.081 0.000 1.278 274 F CB -0.767 38.183 39.000 -0.083 0.000 1.571 274 F HN -0.021 nan 8.300 nan 0.000 0.576 275 I N 1.483 122.079 120.570 0.043 0.000 2.741 275 I HA 0.090 4.259 4.170 -0.002 0.000 0.288 275 I C 1.422 177.571 176.117 0.053 0.000 1.192 275 I CA 0.920 62.242 61.300 0.036 0.000 1.426 275 I CB -0.029 37.970 38.000 -0.002 0.000 1.367 275 I HN 0.754 nan 8.210 nan 0.000 0.563 276 G N 4.180 113.011 108.800 0.052 0.000 2.175 276 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.244 276 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.244 276 G C 0.328 175.261 174.900 0.054 0.000 0.982 276 G CA -0.048 45.079 45.100 0.046 0.000 0.641 276 G HN 0.990 nan 8.290 nan 0.000 0.527 277 A N 0.035 122.896 122.820 0.069 0.000 2.340 277 A HA 0.607 4.926 4.320 -0.002 0.000 0.268 277 A C 0.700 178.309 177.584 0.041 0.000 1.100 277 A CA 0.230 52.299 52.037 0.055 0.000 0.803 277 A CB 0.314 19.343 19.000 0.049 0.000 1.043 277 A HN 0.746 nan 8.150 nan 0.000 0.488 278 N N 1.789 120.516 118.700 0.045 0.000 2.301 278 N HA -0.026 4.713 4.740 -0.002 0.000 0.267 278 N C -1.765 173.751 175.510 0.010 0.000 1.304 278 N CA -1.010 52.074 53.050 0.056 0.000 0.851 278 N CB 0.675 39.249 38.487 0.144 0.000 1.070 278 N HN 0.212 nan 8.380 nan 0.000 0.483 279 P HA -0.132 nan 4.420 nan 0.000 0.218 279 P C 1.366 178.664 177.300 -0.004 0.000 1.146 279 P CA 0.573 63.681 63.100 0.015 0.000 0.813 279 P CB 0.319 32.034 31.700 0.025 0.000 0.778 280 L N -0.928 120.305 121.223 0.018 0.000 2.141 280 L HA -0.059 4.280 4.340 -0.002 0.000 0.209 280 L C 2.312 179.045 176.870 -0.230 0.000 1.094 280 L CA 1.613 56.479 54.840 0.044 0.000 0.763 280 L CB -1.906 40.274 42.059 0.201 0.000 0.908 280 L HN -0.081 nan 8.230 nan 0.000 0.437 281 A N -1.182 121.354 122.820 -0.473 0.000 1.897 281 A HA -0.105 4.214 4.320 -0.002 0.000 0.215 281 A C 2.374 179.684 177.584 -0.457 0.000 1.181 281 A CA 1.556 53.087 52.037 -0.843 0.000 0.620 281 A CB -0.764 17.834 19.000 -0.671 0.000 0.821 281 A HN 0.181 nan 8.150 nan 0.000 0.443 282 V N 0.689 120.463 119.914 -0.233 0.000 2.287 282 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 282 V C 2.345 178.389 176.094 -0.083 0.000 1.053 282 V CA 2.598 64.848 62.300 -0.084 0.000 1.027 282 V CB -0.901 30.952 31.823 0.050 0.000 0.646 282 V HN 0.752 nan 8.190 nan 0.000 0.447 283 D N -0.310 120.038 120.400 -0.087 0.000 2.104 283 D HA -0.213 4.426 4.640 -0.002 0.000 0.194 283 D C 1.972 178.190 176.300 -0.137 0.000 0.994 283 D CA 1.435 55.402 54.000 -0.056 0.000 0.830 283 D CB -0.155 40.684 40.800 0.065 0.000 0.959 283 D HN 0.268 nan 8.370 nan 0.000 0.452 284 L N 0.201 121.237 121.223 -0.311 0.000 2.046 284 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 284 L C 2.139 178.849 176.870 -0.267 0.000 1.077 284 L CA 1.442 56.000 54.840 -0.470 0.000 0.747 284 L CB -0.565 41.064 42.059 -0.717 0.000 0.896 284 L HN 0.228 nan 8.230 nan 0.000 0.432 285 L N -0.720 120.360 121.223 -0.238 0.000 2.042 285 L HA -0.247 4.092 4.340 -0.002 0.000 0.210 285 L C 2.500 179.369 176.870 -0.001 0.000 1.076 285 L CA 1.624 56.394 54.840 -0.117 0.000 0.749 285 L CB -0.630 41.344 42.059 -0.142 0.000 0.893 285 L HN 0.375 nan 8.230 nan 0.000 0.432 286 E N 0.060 120.181 120.200 -0.132 0.000 2.153 286 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 286 E C 2.055 178.565 176.600 -0.151 0.000 0.988 286 E CA 1.008 57.201 56.400 -0.346 0.000 0.811 286 E CB 0.008 29.406 29.700 -0.504 0.000 0.746 286 E HN 0.482 nan 8.360 nan 0.000 0.466 287 K N -0.089 120.253 120.400 -0.098 0.000 2.305 287 K HA 0.061 4.380 4.320 -0.002 0.000 0.199 287 K C 2.001 178.604 176.600 0.006 0.000 1.047 287 K CA 0.641 56.908 56.287 -0.035 0.000 0.976 287 K CB 0.143 32.629 32.500 -0.022 0.000 0.765 287 K HN 0.108 nan 8.250 nan 0.000 0.474 288 M N 0.344 119.934 119.600 -0.017 0.000 2.248 288 M HA -0.002 4.477 4.480 -0.002 0.000 0.265 288 M C 0.782 177.102 176.300 0.034 0.000 1.079 288 M CA 1.053 56.359 55.300 0.010 0.000 1.150 288 M CB 0.135 32.709 32.600 -0.043 0.000 1.366 288 M HN -0.009 nan 8.290 nan 0.000 0.433 289 L N 1.826 123.045 121.223 -0.007 0.000 2.648 289 L HA 0.227 4.566 4.340 -0.002 0.000 0.238 289 L C -0.874 176.134 176.870 0.231 0.000 1.316 289 L CA -0.607 54.190 54.840 -0.072 0.000 1.241 289 L CB -0.376 41.636 42.059 -0.078 0.000 1.499 289 L HN -0.048 nan 8.230 nan 0.000 0.411 290 V N 1.001 121.120 119.914 0.342 0.000 2.459 290 V HA 0.124 4.243 4.120 -0.002 0.000 0.295 290 V C 0.902 177.246 176.094 0.418 0.000 1.029 290 V CA -0.550 61.942 62.300 0.319 0.000 0.874 290 V CB 2.477 34.413 31.823 0.187 0.000 0.985 290 V HN 0.370 nan 8.190 nan 0.000 0.438 291 L N 2.759 124.183 121.223 0.335 0.000 1.994 291 L HA 0.021 4.360 4.340 -0.002 0.000 0.208 291 L C 1.288 178.266 176.870 0.181 0.000 1.071 291 L CA 1.735 56.724 54.840 0.248 0.000 0.745 291 L CB -0.303 41.881 42.059 0.209 0.000 0.892 291 L HN 0.799 nan 8.230 nan 0.000 0.431 292 D N -1.078 119.414 120.400 0.155 0.000 2.342 292 D HA -0.019 4.620 4.640 -0.002 0.000 0.260 292 D C 1.457 177.835 176.300 0.130 0.000 1.278 292 D CA 0.762 54.834 54.000 0.121 0.000 0.910 292 D CB 1.063 41.915 40.800 0.086 0.000 1.079 292 D HN 0.386 nan 8.370 nan 0.000 0.496 293 S N 2.829 118.604 115.700 0.125 0.000 2.419 293 S HA -0.199 4.270 4.470 -0.002 0.000 0.233 293 S C 1.214 175.879 174.600 0.108 0.000 1.016 293 S CA 0.741 59.017 58.200 0.126 0.000 0.974 293 S CB 0.021 63.289 63.200 0.113 0.000 0.786 293 S HN 0.458 nan 8.310 nan 0.000 0.492 294 D N 1.858 122.312 120.400 0.089 0.000 2.265 294 D HA -0.030 4.610 4.640 -0.002 0.000 0.208 294 D C 1.581 177.926 176.300 0.075 0.000 0.977 294 D CA 1.034 55.078 54.000 0.073 0.000 0.871 294 D CB -0.122 40.714 40.800 0.059 0.000 0.925 294 D HN 0.605 nan 8.370 nan 0.000 0.485 295 K N -0.015 120.437 120.400 0.085 0.000 2.358 295 K HA 0.149 4.468 4.320 -0.002 0.000 0.197 295 K C 0.528 177.183 176.600 0.092 0.000 1.025 295 K CA -0.245 56.090 56.287 0.080 0.000 1.104 295 K CB 0.884 33.428 32.500 0.073 0.000 0.855 295 K HN -0.013 nan 8.250 nan 0.000 0.531 296 R N 1.329 121.897 120.500 0.114 0.000 2.643 296 R HA 0.133 4.472 4.340 -0.002 0.000 0.270 296 R C 0.391 176.752 176.300 0.101 0.000 1.061 296 R CA -0.181 55.993 56.100 0.124 0.000 1.107 296 R CB 0.544 30.944 30.300 0.165 0.000 0.999 296 R HN 0.098 nan 8.270 nan 0.000 0.460 297 I N 1.778 122.402 120.570 0.091 0.000 2.752 297 I HA -0.063 4.106 4.170 -0.002 0.000 0.287 297 I C 0.742 176.919 176.117 0.101 0.000 1.188 297 I CA 0.434 61.786 61.300 0.088 0.000 1.427 297 I CB 0.796 38.841 38.000 0.075 0.000 1.365 297 I HN 0.740 nan 8.210 nan 0.000 0.585 298 T N 3.622 118.237 114.554 0.102 0.000 2.881 298 T HA 0.473 4.822 4.350 -0.002 0.000 0.278 298 T C 1.033 175.798 174.700 0.108 0.000 0.982 298 T CA -0.185 61.986 62.100 0.118 0.000 0.989 298 T CB 1.638 70.574 68.868 0.113 0.000 1.058 298 T HN 0.700 nan 8.240 nan 0.000 0.529 299 A N 1.051 123.941 122.820 0.117 0.000 1.883 299 A HA 0.156 4.475 4.320 -0.002 0.000 0.217 299 A C 2.647 180.253 177.584 0.037 0.000 1.186 299 A CA 1.948 54.012 52.037 0.045 0.000 0.624 299 A CB -1.599 17.389 19.000 -0.019 0.000 0.822 299 A HN 1.276 nan 8.150 nan 0.000 0.444 300 A N -0.743 122.117 122.820 0.066 0.000 1.933 300 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 300 A C 2.114 179.745 177.584 0.080 0.000 1.175 300 A CA 1.744 53.824 52.037 0.072 0.000 0.628 300 A CB -0.549 18.502 19.000 0.085 0.000 0.814 300 A HN 0.676 nan 8.150 nan 0.000 0.444 301 Q N -0.700 119.153 119.800 0.088 0.000 2.123 301 Q HA 0.016 4.355 4.340 -0.002 0.000 0.199 301 Q C 2.364 178.438 176.000 0.124 0.000 0.966 301 Q CA 1.221 57.083 55.803 0.098 0.000 0.845 301 Q CB -0.358 28.439 28.738 0.098 0.000 0.907 301 Q HN 0.668 nan 8.270 nan 0.000 0.439 302 A N 0.847 123.743 122.820 0.127 0.000 1.969 302 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 302 A C 2.029 179.770 177.584 0.263 0.000 1.169 302 A CA 0.907 53.062 52.037 0.197 0.000 0.635 302 A CB -0.584 18.511 19.000 0.157 0.000 0.810 302 A HN 0.289 nan 8.150 nan 0.000 0.445 303 L N -0.965 120.312 121.223 0.089 0.000 2.187 303 L HA -0.169 4.170 4.340 -0.002 0.000 0.213 303 L C 2.538 179.312 176.870 -0.159 0.000 1.100 303 L CA 0.985 55.828 54.840 0.006 0.000 0.765 303 L CB -0.259 41.797 42.059 -0.005 0.000 0.904 303 L HN 0.424 nan 8.230 nan 0.000 0.437 304 A N -2.383 120.352 122.820 -0.142 0.000 2.337 304 A HA -0.005 4.314 4.320 -0.002 0.000 0.227 304 A C 0.694 178.293 177.584 0.025 0.000 1.259 304 A CA -0.228 51.648 52.037 -0.268 0.000 0.870 304 A CB -0.624 18.338 19.000 -0.063 0.000 0.927 304 A HN 0.292 nan 8.150 nan 0.000 0.497 305 H N 0.063 119.197 119.070 0.107 0.000 2.652 305 H HA 0.379 4.934 4.556 -0.001 0.000 0.349 305 H C 1.304 176.693 175.328 0.102 0.000 1.099 305 H CA 0.423 56.544 56.048 0.121 0.000 1.417 305 H CB 1.419 31.273 29.762 0.154 0.000 1.457 305 H HN 0.151 nan 8.280 nan 0.000 0.568 306 A N 4.980 127.635 122.820 -0.275 0.000 2.131 306 A HA -0.250 4.069 4.320 -0.002 0.000 0.220 306 A C 1.847 179.457 177.584 0.044 0.000 1.158 306 A CA 1.145 53.122 52.037 -0.100 0.000 0.665 306 A CB -0.871 18.024 19.000 -0.176 0.000 0.795 306 A HN 0.840 nan 8.150 nan 0.000 0.460 307 Y N -0.677 119.634 120.300 0.019 0.000 2.333 307 Y HA -0.122 4.427 4.550 -0.002 0.000 0.290 307 Y C 0.762 176.484 175.900 -0.296 0.000 1.144 307 Y CA 1.108 59.091 58.100 -0.196 0.000 1.228 307 Y CB -0.218 37.998 38.460 -0.407 0.000 0.985 307 Y HN 0.307 nan 8.280 nan 0.000 0.542 308 F N -0.995 119.055 119.950 0.168 0.000 2.684 308 F HA 0.403 4.929 4.527 -0.001 0.000 0.298 308 F C 1.870 177.694 175.800 0.040 0.000 1.120 308 F CA 0.056 58.116 58.000 0.101 0.000 1.332 308 F CB -0.817 38.339 39.000 0.259 0.000 0.986 308 F HN 0.053 nan 8.300 nan 0.000 0.524 309 A N -0.008 122.871 122.820 0.099 0.000 2.024 309 A HA -0.274 4.045 4.320 -0.002 0.000 0.220 309 A C 2.235 179.778 177.584 -0.067 0.000 1.164 309 A CA 1.863 53.930 52.037 0.050 0.000 0.643 309 A CB -0.496 18.505 19.000 0.001 0.000 0.806 309 A HN 0.422 nan 8.150 nan 0.000 0.451 310 Q N -1.827 117.840 119.800 -0.221 0.000 2.224 310 Q HA -0.138 4.201 4.340 -0.002 0.000 0.203 310 Q C 1.011 176.606 176.000 -0.675 0.000 0.970 310 Q CA 1.957 57.440 55.803 -0.533 0.000 0.865 310 Q CB -0.278 27.947 28.738 -0.855 0.000 0.922 310 Q HN 0.752 nan 8.270 nan 0.000 0.445 311 Y N -1.947 118.249 120.300 -0.174 0.000 2.423 311 Y HA 0.240 4.790 4.550 -0.001 0.000 0.257 311 Y C 0.266 175.938 175.900 -0.381 0.000 1.087 311 Y CA -0.443 57.416 58.100 -0.403 0.000 1.258 311 Y CB -0.007 37.985 38.460 -0.780 0.000 1.237 311 Y HN 0.122 nan 8.280 nan 0.000 0.517 312 H N 1.954 120.966 119.070 -0.097 0.000 3.004 312 H HA 0.079 4.634 4.556 -0.002 0.000 0.316 312 H C -0.875 174.510 175.328 0.095 0.000 1.014 312 H CA 0.609 56.720 56.048 0.105 0.000 1.454 312 H CB 0.572 30.446 29.762 0.187 0.000 1.472 312 H HN 0.130 nan 8.280 nan 0.000 0.571 313 D N 7.793 128.148 120.400 -0.076 0.000 2.323 313 D HA 0.121 4.760 4.640 -0.002 0.000 0.242 313 D C -1.928 174.285 176.300 -0.145 0.000 1.347 313 D CA -1.945 51.955 54.000 -0.167 0.000 0.988 313 D CB 1.555 42.355 40.800 -0.000 0.000 1.314 313 D HN 0.344 nan 8.370 nan 0.000 0.564 314 P HA -0.068 nan 4.420 nan 0.000 0.223 314 P C 0.317 177.626 177.300 0.014 0.000 1.144 314 P CA 0.709 63.767 63.100 -0.070 0.000 0.783 314 P CB 0.590 32.247 31.700 -0.072 0.000 0.771 315 D N -0.498 119.898 120.400 -0.006 0.000 2.340 315 D HA -0.011 4.628 4.640 -0.002 0.000 0.220 315 D C 0.307 176.629 176.300 0.036 0.000 1.039 315 D CA 0.708 54.720 54.000 0.019 0.000 0.866 315 D CB -0.011 40.792 40.800 0.006 0.000 0.913 315 D HN 0.208 nan 8.370 nan 0.000 0.523 316 D N 0.531 120.963 120.400 0.053 0.000 2.952 316 D HA 0.072 4.711 4.640 -0.002 0.000 0.373 316 D C -0.737 175.625 176.300 0.103 0.000 1.360 316 D CA -0.148 53.891 54.000 0.065 0.000 0.788 316 D CB 0.068 40.904 40.800 0.059 0.000 1.192 316 D HN -0.123 nan 8.370 nan 0.000 0.462 317 E N 1.623 121.894 120.200 0.119 0.000 3.666 317 E HA 0.220 4.569 4.350 -0.002 0.000 0.230 317 E C -2.433 174.269 176.600 0.169 0.000 1.235 317 E CA -1.494 54.996 56.400 0.151 0.000 1.096 317 E CB 1.425 31.226 29.700 0.168 0.000 1.287 317 E HN 0.267 nan 8.360 nan 0.000 0.406 318 P HA 0.046 nan 4.420 nan 0.000 0.274 318 P C 0.158 177.646 177.300 0.313 0.000 1.237 318 P CA -0.280 62.950 63.100 0.217 0.000 0.793 318 P CB 1.231 33.044 31.700 0.188 0.000 0.977 319 V N -1.496 118.554 119.914 0.226 0.000 3.211 319 V HA 0.870 4.989 4.120 -0.002 0.000 0.319 319 V C 0.009 176.144 176.094 0.069 0.000 1.096 319 V CA -1.185 61.198 62.300 0.139 0.000 1.029 319 V CB 0.793 32.655 31.823 0.063 0.000 1.137 319 V HN 0.741 nan 8.190 nan 0.000 0.453 320 A N 0.516 123.171 122.820 -0.275 0.000 2.282 320 A HA 0.598 4.917 4.320 -0.002 0.000 0.319 320 A C -0.163 177.384 177.584 -0.061 0.000 1.121 320 A CA -0.631 51.162 52.037 -0.408 0.000 0.836 320 A CB 0.133 18.576 19.000 -0.928 0.000 1.146 320 A HN 0.950 nan 8.150 nan 0.000 0.494 321 D N 1.976 122.386 120.400 0.017 0.000 2.400 321 D HA 0.239 4.878 4.640 -0.002 0.000 0.238 321 D C -2.037 174.411 176.300 0.246 0.000 1.157 321 D CA -0.425 53.642 54.000 0.111 0.000 0.889 321 D CB 0.166 41.022 40.800 0.094 0.000 1.199 321 D HN 0.320 nan 8.370 nan 0.000 0.436 322 P HA -0.043 nan 4.420 nan 0.000 0.267 322 P C -0.880 176.545 177.300 0.209 0.000 1.200 322 P CA 0.005 63.200 63.100 0.159 0.000 0.772 322 P CB 0.253 32.011 31.700 0.097 0.000 0.855 323 Y N 1.935 122.176 120.300 -0.098 0.000 2.338 323 Y HA 0.248 4.797 4.550 -0.002 0.000 0.328 323 Y C -0.354 175.480 175.900 -0.109 0.000 0.965 323 Y CA -1.159 56.757 58.100 -0.306 0.000 1.208 323 Y CB 0.789 38.889 38.460 -0.601 0.000 1.132 323 Y HN 0.266 nan 8.280 nan 0.000 0.469 324 D N 5.161 125.317 120.400 -0.406 0.000 2.338 324 D HA 0.079 4.718 4.640 -0.002 0.000 0.255 324 D C -0.246 175.798 176.300 -0.426 0.000 1.237 324 D CA 0.374 54.204 54.000 -0.285 0.000 0.883 324 D CB 1.018 41.752 40.800 -0.109 0.000 1.087 324 D HN 0.832 nan 8.370 nan 0.000 0.485 325 Q N 1.701 121.313 119.800 -0.313 0.000 2.188 325 Q HA 0.026 4.365 4.340 -0.002 0.000 0.212 325 Q C 1.715 177.554 176.000 -0.269 0.000 0.846 325 Q CA -0.218 55.397 55.803 -0.313 0.000 0.989 325 Q CB 0.539 29.125 28.738 -0.253 0.000 1.114 325 Q HN 0.515 nan 8.270 nan 0.000 0.488 326 S N 0.588 116.236 115.700 -0.085 0.000 2.419 326 S HA -0.224 4.245 4.470 -0.002 0.000 0.235 326 S C 1.761 176.358 174.600 -0.005 0.000 1.019 326 S CA 1.137 59.313 58.200 -0.040 0.000 0.982 326 S CB -0.706 62.503 63.200 0.016 0.000 0.789 326 S HN 0.614 nan 8.310 nan 0.000 0.490 327 F N 2.185 122.196 119.950 0.101 0.000 2.269 327 F HA 0.137 4.663 4.527 -0.002 0.000 0.301 327 F C 2.045 178.009 175.800 0.273 0.000 1.082 327 F CA 0.984 59.127 58.000 0.238 0.000 1.360 327 F CB -0.705 38.559 39.000 0.441 0.000 1.041 327 F HN 0.062 nan 8.300 nan 0.000 0.512 328 E N 0.799 120.573 120.200 -0.709 0.000 2.209 328 E HA -0.134 4.215 4.350 -0.002 0.000 0.196 328 E C 1.975 178.514 176.600 -0.102 0.000 0.993 328 E CA 1.284 57.410 56.400 -0.456 0.000 0.819 328 E CB -0.410 28.983 29.700 -0.513 0.000 0.745 328 E HN 0.490 nan 8.360 nan 0.000 0.477 329 S N 0.213 115.876 115.700 -0.061 0.000 2.593 329 S HA 0.064 4.533 4.470 -0.002 0.000 0.217 329 S C 0.790 175.423 174.600 0.054 0.000 0.966 329 S CA -0.159 58.036 58.200 -0.009 0.000 0.914 329 S CB 0.333 63.514 63.200 -0.032 0.000 0.776 329 S HN 0.084 nan 8.310 nan 0.000 0.523 330 R N 1.550 122.132 120.500 0.137 0.000 2.474 330 R HA 0.364 4.703 4.340 -0.002 0.000 0.295 330 R C -1.645 174.770 176.300 0.192 0.000 0.980 330 R CA -0.436 55.744 56.100 0.133 0.000 0.934 330 R CB 0.837 31.222 30.300 0.141 0.000 1.101 330 R HN -0.044 nan 8.270 nan 0.000 0.469 331 D N 3.817 124.259 120.400 0.071 0.000 2.453 331 D HA 0.337 4.976 4.640 -0.002 0.000 0.238 331 D C -1.122 175.151 176.300 -0.045 0.000 1.088 331 D CA -0.293 53.760 54.000 0.090 0.000 0.854 331 D CB 0.690 41.528 40.800 0.063 0.000 1.076 331 D HN 0.291 nan 8.370 nan 0.000 0.533 332 L N 2.398 123.563 121.223 -0.097 0.000 2.309 332 L HA 0.555 4.894 4.340 -0.002 0.000 0.261 332 L C -0.132 176.633 176.870 -0.175 0.000 1.021 332 L CA -1.280 53.330 54.840 -0.383 0.000 0.823 332 L CB 1.525 42.909 42.059 -1.125 0.000 1.366 332 L HN 0.181 nan 8.230 nan 0.000 0.423 333 L N 1.025 122.138 121.223 -0.182 0.000 2.453 333 L HA 0.244 4.583 4.340 -0.002 0.000 0.261 333 L C 1.419 178.308 176.870 0.032 0.000 1.179 333 L CA -0.293 54.522 54.840 -0.042 0.000 0.813 333 L CB 0.760 42.784 42.059 -0.059 0.000 1.110 333 L HN 0.580 nan 8.230 nan 0.000 0.466 334 I N 0.452 121.097 120.570 0.125 0.000 2.113 334 I HA -0.333 3.836 4.170 -0.002 0.000 0.242 334 I C 1.671 177.842 176.117 0.089 0.000 1.064 334 I CA 1.530 62.941 61.300 0.185 0.000 1.320 334 I CB -0.234 37.845 38.000 0.132 0.000 1.028 334 I HN 0.761 nan 8.210 nan 0.000 0.406 335 D N 0.469 120.865 120.400 -0.005 0.000 2.263 335 D HA -0.144 4.495 4.640 -0.002 0.000 0.208 335 D C 2.109 178.354 176.300 -0.093 0.000 0.971 335 D CA 0.981 54.940 54.000 -0.067 0.000 0.867 335 D CB -0.093 40.666 40.800 -0.069 0.000 0.929 335 D HN 0.482 nan 8.370 nan 0.000 0.492 336 E N -0.733 119.390 120.200 -0.128 0.000 2.076 336 E HA -0.105 4.244 4.350 -0.002 0.000 0.190 336 E C 2.085 178.551 176.600 -0.224 0.000 0.979 336 E CA 0.425 56.690 56.400 -0.226 0.000 0.807 336 E CB -0.187 29.306 29.700 -0.344 0.000 0.761 336 E HN 0.400 nan 8.360 nan 0.000 0.454 337 W N 1.968 123.205 121.300 -0.106 0.000 2.338 337 W HA -0.170 4.489 4.660 -0.003 0.000 0.304 337 W C 2.497 178.968 176.519 -0.080 0.000 1.212 337 W CA 0.769 58.042 57.345 -0.120 0.000 1.264 337 W CB 0.035 29.496 29.460 0.002 0.000 1.142 337 W HN 0.012 nan 8.180 nan 0.000 0.512 338 K N 0.085 120.527 120.400 0.071 0.000 2.057 338 K HA -0.194 4.125 4.320 -0.002 0.000 0.206 338 K C 2.302 178.899 176.600 -0.004 0.000 1.050 338 K CA 1.654 57.793 56.287 -0.247 0.000 0.935 338 K CB -0.433 31.709 32.500 -0.598 0.000 0.715 338 K HN -0.011 nan 8.250 nan 0.000 0.439 339 S N 0.255 115.945 115.700 -0.018 0.000 2.383 339 S HA -0.073 4.396 4.470 -0.002 0.000 0.227 339 S C 1.861 176.504 174.600 0.071 0.000 1.026 339 S CA 0.617 58.829 58.200 0.021 0.000 0.981 339 S CB -0.156 63.020 63.200 -0.039 0.000 0.818 339 S HN 0.236 nan 8.310 nan 0.000 0.472 340 L N 1.718 122.949 121.223 0.013 0.000 2.042 340 L HA -0.073 4.266 4.340 -0.002 0.000 0.210 340 L C 2.708 179.721 176.870 0.238 0.000 1.076 340 L CA 2.049 56.896 54.840 0.012 0.000 0.749 340 L CB -1.676 40.190 42.059 -0.323 0.000 0.893 340 L HN 0.318 nan 8.230 nan 0.000 0.432 341 T N -2.069 112.697 114.554 0.353 0.000 2.708 341 T HA -0.246 4.103 4.350 -0.002 0.000 0.266 341 T C 1.762 176.660 174.700 0.329 0.000 1.037 341 T CA 1.417 63.814 62.100 0.494 0.000 1.146 341 T CB -0.485 68.795 68.868 0.687 0.000 0.865 341 T HN 0.248 nan 8.240 nan 0.000 0.435 342 Y N 2.521 122.858 120.300 0.061 0.000 2.114 342 Y HA -0.214 4.335 4.550 -0.000 0.000 0.282 342 Y C 2.102 177.921 175.900 -0.135 0.000 1.165 342 Y CA 1.414 59.320 58.100 -0.323 0.000 1.148 342 Y CB -0.553 37.632 38.460 -0.457 0.000 0.972 342 Y HN 0.174 nan 8.280 nan 0.000 0.504 343 D N -0.105 120.289 120.400 -0.010 0.000 2.123 343 D HA -0.173 4.466 4.640 -0.002 0.000 0.196 343 D C 2.001 178.286 176.300 -0.025 0.000 0.992 343 D CA 1.536 55.509 54.000 -0.045 0.000 0.833 343 D CB -0.144 40.681 40.800 0.041 0.000 0.954 343 D HN 0.479 nan 8.370 nan 0.000 0.455 344 E N 0.461 120.699 120.200 0.063 0.000 2.106 344 E HA -0.077 4.273 4.350 -0.002 0.000 0.192 344 E C 2.481 179.118 176.600 0.062 0.000 0.984 344 E CA 0.209 56.661 56.400 0.087 0.000 0.806 344 E CB -0.174 29.599 29.700 0.121 0.000 0.750 344 E HN 0.175 nan 8.360 nan 0.000 0.458 345 V N 1.354 121.265 119.914 -0.006 0.000 2.261 345 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 345 V C 2.367 178.431 176.094 -0.049 0.000 1.047 345 V CA 1.361 63.641 62.300 -0.034 0.000 1.015 345 V CB -0.394 31.375 31.823 -0.090 0.000 0.642 345 V HN 0.133 nan 8.190 nan 0.000 0.446 346 I N 1.140 121.576 120.570 -0.222 0.000 2.361 346 I HA -0.173 3.996 4.170 -0.002 0.000 0.251 346 I C 2.382 178.470 176.117 -0.048 0.000 1.133 346 I CA 1.929 63.104 61.300 -0.208 0.000 1.413 346 I CB -0.434 37.322 38.000 -0.407 0.000 1.073 346 I HN 0.452 nan 8.210 nan 0.000 0.424 347 S N -0.797 114.900 115.700 -0.005 0.000 2.575 347 S HA 0.054 4.523 4.470 -0.002 0.000 0.215 347 S C 0.761 175.403 174.600 0.071 0.000 0.966 347 S CA -0.477 57.738 58.200 0.026 0.000 0.911 347 S CB -0.840 62.372 63.200 0.021 0.000 0.780 347 S HN 0.199 nan 8.310 nan 0.000 0.514 348 F N 2.971 122.912 119.950 -0.014 0.000 2.538 348 F HA 0.437 4.963 4.527 -0.001 0.000 0.371 348 F C -0.363 175.443 175.800 0.011 0.000 1.087 348 F CA -0.431 57.573 58.000 0.007 0.000 1.250 348 F CB 0.668 39.680 39.000 0.021 0.000 1.110 348 F HN -0.069 nan 8.300 nan 0.000 0.570 349 V N 8.379 127.792 119.914 -0.836 0.000 2.448 349 V HA 0.374 4.493 4.120 -0.002 0.000 0.295 349 V C -1.918 173.561 176.094 -1.024 0.000 1.025 349 V CA -1.646 60.260 62.300 -0.657 0.000 0.859 349 V CB 1.435 33.056 31.823 -0.335 0.000 0.988 349 V HN 0.700 nan 8.190 nan 0.000 0.431 350 P HA 0.358 nan 4.420 nan 0.000 0.274 350 P C -2.776 174.424 177.300 -0.167 0.000 1.237 350 P CA -1.419 61.529 63.100 -0.254 0.000 0.793 350 P CB 0.117 31.835 31.700 0.030 0.000 0.977 351 P HA 0.316 nan 4.420 nan 0.000 0.275 351 P C -2.283 175.004 177.300 -0.022 0.000 1.228 351 P CA -1.057 62.022 63.100 -0.035 0.000 0.786 351 P CB -1.146 30.565 31.700 0.018 0.000 0.927 352 P HA 0.110 nan 4.420 nan 0.000 0.267 352 P C -0.840 176.458 177.300 -0.002 0.000 1.205 352 P CA -0.123 62.967 63.100 -0.017 0.000 0.765 352 P CB 0.247 31.936 31.700 -0.018 0.000 0.828 353 L N 3.501 124.723 121.223 -0.002 0.000 2.278 353 L HA 0.228 4.567 4.340 -0.002 0.000 0.287 353 L C 0.609 177.480 176.870 0.002 0.000 1.072 353 L CA 0.859 55.702 54.840 0.005 0.000 0.819 353 L CB 0.481 42.540 42.059 0.001 0.000 1.176 353 L HN 0.372 nan 8.230 nan 0.000 0.435 354 D N 2.406 122.810 120.400 0.005 0.000 2.618 354 D HA 0.377 5.016 4.640 -0.002 0.000 0.278 354 D C 0.017 176.319 176.300 0.003 0.000 1.203 354 D CA 1.166 55.167 54.000 0.001 0.000 1.073 354 D CB 0.679 41.478 40.800 -0.002 0.000 1.632 354 D HN 0.571 nan 8.370 nan 0.000 0.473 355 Q N 0.000 119.803 119.800 0.005 0.000 2.315 355 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 355 Q CA 0.000 nan 55.803 nan 0.000 1.022 355 Q CB 0.000 nan 28.738 nan 0.000 1.108 355 Q HN 0.000 nan 8.270 nan 0.000 0.481