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 2glj_1_N DATA FIRST_RESID 5 DATA SEQUENCE LLKEYKNAWD KYDDKQLKEV FALGDRFKNF ISNCKTEREC VTELIKTAEK DATA SEQUENCE SGYRNIEDIL AKGETLKEGD KVYANNRGKG LIMFLIGKEP LYTGFKILGA DATA SEQUENCE HIDSPRLDLK QNPLYEDTDL AMLETHYYGG IKKYQWVTLP LAIHGVIVKK DATA SEQUENCE DGTIVNVCVG EDDNDPVFGV SDILVHLASE QLEKKASKVI EGEDLNILIG DATA SEQUENCE SIPLKDGEEK QKVKHNIMKI LNEKYDISEE DFVSAELEIV PAGKARDYGF DATA SEQUENCE DRSMVMGYGQ DDRICAYTSF EAMLEMKNAK KTCITILVDK EEVGSIGATG DATA SEQUENCE MQSKFFENTV ADIMSXXXXX DELKLRKALY NSEMLSSDVS AAFDPNYPNV DATA SEQUENCE MEKRNSAYLG KGIVFNKYTG SRGKSGCNDA NPEYIAELRR ILSKESVNWQ DATA SEQUENCE TAELGKVDQG GGGTIAYILA EYGMQVIDCG VALLNXHAPW EISSKADIYE DATA SEQUENCE TKNGYSAFLN N 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.853 176.870 -0.029 0.000 1.165 5 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 5 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 6 L N 2.923 124.121 121.223 -0.041 0.000 2.949 6 L HA 0.303 4.643 4.340 -0.000 0.000 0.258 6 L C -0.593 176.233 176.870 -0.074 0.000 0.941 6 L CA -0.110 54.703 54.840 -0.045 0.000 1.053 6 L CB 1.662 43.701 42.059 -0.033 0.000 1.550 6 L HN 0.434 nan 8.230 nan 0.000 0.493 7 K N 2.600 122.939 120.400 -0.101 0.000 2.414 7 K HA 0.204 4.524 4.320 -0.000 0.000 0.272 7 K C -0.462 176.026 176.600 -0.186 0.000 0.993 7 K CA 0.183 56.357 56.287 -0.188 0.000 0.964 7 K CB 0.602 32.938 32.500 -0.274 0.000 0.925 7 K HN 0.632 nan 8.250 nan 0.000 0.487 8 E N 3.502 123.554 120.200 -0.245 0.000 2.409 8 E HA 0.086 4.436 4.350 -0.000 0.000 0.259 8 E C -1.405 175.061 176.600 -0.223 0.000 0.932 8 E CA -0.536 55.767 56.400 -0.160 0.000 0.809 8 E CB 0.475 30.113 29.700 -0.104 0.000 1.341 8 E HN 0.401 nan 8.360 nan 0.000 0.405 9 Y N 3.001 123.178 120.300 -0.204 0.000 2.839 9 Y HA -0.132 4.418 4.550 -0.000 0.000 0.381 9 Y C 0.836 176.614 175.900 -0.203 0.000 1.362 9 Y CA 0.743 58.696 58.100 -0.246 0.000 1.750 9 Y CB -0.039 38.278 38.460 -0.237 0.000 1.227 9 Y HN 0.266 nan 8.280 nan 0.000 0.504 10 K N 2.784 123.102 120.400 -0.138 0.000 2.149 10 K HA 0.115 4.435 4.320 -0.000 0.000 0.245 10 K C 0.092 176.650 176.600 -0.070 0.000 1.024 10 K CA -0.649 55.574 56.287 -0.106 0.000 0.899 10 K CB 0.359 32.775 32.500 -0.140 0.000 1.038 10 K HN 0.558 nan 8.250 nan 0.000 0.496 11 N N 0.294 118.967 118.700 -0.045 0.000 2.509 11 N HA 0.097 4.837 4.740 -0.000 0.000 0.287 11 N C 0.457 175.911 175.510 -0.095 0.000 1.121 11 N CA -0.099 52.952 53.050 0.002 0.000 0.977 11 N CB 1.694 40.237 38.487 0.093 0.000 1.167 11 N HN 0.630 nan 8.380 nan 0.000 0.476 12 A N 2.117 124.837 122.820 -0.166 0.000 1.873 12 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 12 A C 0.472 177.604 177.584 -0.753 0.000 1.186 12 A CA 0.856 52.566 52.037 -0.546 0.000 0.616 12 A CB -0.505 18.146 19.000 -0.582 0.000 0.823 12 A HN 0.721 nan 8.150 nan 0.000 0.442 13 W N -0.550 120.664 121.300 -0.144 0.000 1.673 13 W HA 0.324 4.984 4.660 -0.000 0.000 0.369 13 W C 1.187 177.692 176.519 -0.024 0.000 1.661 13 W CA 0.408 57.785 57.345 0.054 0.000 1.821 13 W CB 0.029 29.590 29.460 0.168 0.000 1.427 13 W HN 0.501 nan 8.180 nan 0.000 0.755 14 D N -1.319 119.279 120.400 0.330 0.000 4.286 14 D HA -0.384 4.256 4.640 -0.000 0.000 0.203 14 D C 1.640 178.014 176.300 0.123 0.000 1.071 14 D CA 2.112 56.215 54.000 0.172 0.000 2.291 14 D CB -1.515 39.345 40.800 0.100 0.000 1.164 14 D HN 0.425 nan 8.370 nan 0.000 0.407 15 K N 1.362 121.777 120.400 0.024 0.000 2.089 15 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 15 K C 1.952 178.616 176.600 0.106 0.000 1.048 15 K CA 1.641 57.923 56.287 -0.008 0.000 0.926 15 K CB -0.436 31.982 32.500 -0.137 0.000 0.714 15 K HN 0.325 nan 8.250 nan 0.000 0.448 16 Y N 1.059 121.440 120.300 0.135 0.000 2.285 16 Y HA -0.195 4.355 4.550 -0.000 0.000 0.227 16 Y C 1.977 177.969 175.900 0.153 0.000 1.003 16 Y CA 1.293 59.496 58.100 0.172 0.000 1.003 16 Y CB -1.229 37.379 38.460 0.245 0.000 0.994 16 Y HN 0.334 nan 8.280 nan 0.000 0.500 17 D N -1.692 118.944 120.400 0.392 0.000 3.910 17 D HA -0.412 4.228 4.640 -0.000 0.000 0.153 17 D C 0.972 177.363 176.300 0.152 0.000 0.802 17 D CA 2.628 56.759 54.000 0.219 0.000 1.009 17 D CB -0.947 39.954 40.800 0.168 0.000 0.453 17 D HN 0.508 nan 8.370 nan 0.000 0.422 18 D N -1.330 119.141 120.400 0.118 0.000 2.921 18 D HA -0.325 4.315 4.640 -0.000 0.000 0.202 18 D C 0.848 177.178 176.300 0.050 0.000 1.082 18 D CA 2.307 56.360 54.000 0.088 0.000 1.014 18 D CB -0.339 40.529 40.800 0.114 0.000 1.120 18 D HN 0.466 nan 8.370 nan 0.000 0.416 19 K N -2.727 117.695 120.400 0.037 0.000 3.507 19 K HA -0.326 3.994 4.320 -0.000 0.000 0.287 19 K C 1.404 177.986 176.600 -0.030 0.000 0.922 19 K CA 2.342 58.629 56.287 -0.001 0.000 1.216 19 K CB -1.593 30.908 32.500 0.001 0.000 1.428 19 K HN 0.580 nan 8.250 nan 0.000 0.453 20 Q N -0.043 119.752 119.800 -0.009 0.000 2.103 20 Q HA 0.239 4.579 4.340 -0.000 0.000 0.193 20 Q C 1.911 177.876 176.000 -0.057 0.000 0.986 20 Q CA 0.824 56.614 55.803 -0.021 0.000 0.834 20 Q CB -0.121 28.629 28.738 0.019 0.000 0.915 20 Q HN 0.196 nan 8.270 nan 0.000 0.483 21 L N 1.379 122.602 121.223 0.001 0.000 2.058 21 L HA -0.364 3.976 4.340 -0.000 0.000 0.226 21 L C 2.495 179.204 176.870 -0.269 0.000 1.089 21 L CA 1.756 56.581 54.840 -0.025 0.000 0.799 21 L CB -0.615 41.537 42.059 0.155 0.000 0.900 21 L HN 0.242 nan 8.230 nan 0.000 0.442 22 K N -0.391 119.846 120.400 -0.272 0.000 1.977 22 K HA -0.282 4.037 4.320 -0.000 0.000 0.218 22 K C 2.068 178.181 176.600 -0.810 0.000 1.051 22 K CA 2.075 57.969 56.287 -0.656 0.000 0.953 22 K CB -0.294 32.047 32.500 -0.265 0.000 0.727 22 K HN 0.162 nan 8.250 nan 0.000 0.445 23 E N 0.734 120.690 120.200 -0.408 0.000 2.147 23 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 23 E C 1.515 177.933 176.600 -0.304 0.000 1.005 23 E CA 1.098 57.310 56.400 -0.313 0.000 0.810 23 E CB 0.003 29.597 29.700 -0.177 0.000 0.736 23 E HN 0.059 nan 8.360 nan 0.000 0.460 24 V N 0.791 120.543 119.914 -0.271 0.000 3.440 24 V HA -0.125 3.995 4.120 -0.000 0.000 0.274 24 V C 1.097 177.104 176.094 -0.144 0.000 1.207 24 V CA 1.662 63.872 62.300 -0.149 0.000 1.183 24 V CB -1.094 30.698 31.823 -0.052 0.000 0.837 24 V HN 0.491 nan 8.190 nan 0.000 0.532 25 F N -2.211 117.513 119.950 -0.377 0.000 2.532 25 F HA 0.501 5.028 4.527 -0.000 0.000 0.372 25 F C 1.840 177.535 175.800 -0.175 0.000 0.806 25 F CA 0.247 58.044 58.000 -0.339 0.000 0.992 25 F CB -0.418 38.099 39.000 -0.805 0.000 0.990 25 F HN -0.119 nan 8.300 nan 0.000 0.632 26 A N 1.815 124.057 122.820 -0.963 0.000 1.940 26 A HA -0.109 4.211 4.320 -0.000 0.000 0.221 26 A C 2.003 179.488 177.584 -0.166 0.000 1.190 26 A CA 2.723 54.468 52.037 -0.487 0.000 0.647 26 A CB -1.007 17.682 19.000 -0.518 0.000 0.821 26 A HN 0.572 nan 8.150 nan 0.000 0.457 27 L N -2.548 118.560 121.223 -0.191 0.000 2.672 27 L HA 0.214 4.554 4.340 -0.000 0.000 0.236 27 L C 2.418 179.271 176.870 -0.029 0.000 1.092 27 L CA 0.274 55.033 54.840 -0.134 0.000 0.887 27 L CB -0.196 41.727 42.059 -0.226 0.000 1.168 27 L HN 0.438 nan 8.230 nan 0.000 0.502 28 G N 0.527 109.321 108.800 -0.009 0.000 2.844 28 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.211 28 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.211 28 G C 0.988 176.044 174.900 0.259 0.000 1.368 28 G CA 1.084 46.252 45.100 0.114 0.000 0.815 28 G HN 0.179 nan 8.290 nan 0.000 0.649 29 D N -0.013 120.567 120.400 0.301 0.000 2.117 29 D HA -0.052 4.588 4.640 -0.000 0.000 0.198 29 D C 1.666 178.162 176.300 0.326 0.000 0.982 29 D CA 0.252 54.458 54.000 0.343 0.000 0.828 29 D CB -0.128 40.874 40.800 0.337 0.000 0.967 29 D HN 0.003 nan 8.370 nan 0.000 0.464 30 R N 0.376 121.051 120.500 0.291 0.000 2.824 30 R HA -0.005 4.335 4.340 -0.000 0.000 0.240 30 R C -0.340 176.171 176.300 0.352 0.000 1.548 30 R CA 0.166 56.422 56.100 0.260 0.000 1.119 30 R CB -1.077 29.296 30.300 0.123 0.000 1.189 30 R HN 0.135 nan 8.270 nan 0.000 0.596 31 F N 1.544 121.658 119.950 0.273 0.000 1.722 31 F HA -0.009 4.518 4.527 -0.000 0.000 0.261 31 F C 0.575 176.511 175.800 0.228 0.000 1.255 31 F CA 0.132 58.311 58.000 0.298 0.000 1.264 31 F CB -0.211 38.888 39.000 0.164 0.000 2.034 31 F HN 0.143 nan 8.300 nan 0.000 0.117 32 K N 1.502 122.057 120.400 0.258 0.000 1.965 32 K HA -0.094 4.226 4.320 -0.000 0.000 0.214 32 K C 1.759 178.208 176.600 -0.252 0.000 1.046 32 K CA 2.146 58.484 56.287 0.084 0.000 0.944 32 K CB -1.067 31.671 32.500 0.398 0.000 0.726 32 K HN 0.519 nan 8.250 nan 0.000 0.441 33 N N -0.268 118.244 118.700 -0.312 0.000 2.013 33 N HA -0.225 4.515 4.740 -0.000 0.000 0.195 33 N C 1.856 177.241 175.510 -0.209 0.000 1.051 33 N CA 1.464 54.176 53.050 -0.562 0.000 0.851 33 N CB -0.261 38.141 38.487 -0.143 0.000 1.044 33 N HN 0.120 nan 8.380 nan 0.000 0.422 34 F N 1.650 121.544 119.950 -0.095 0.000 2.158 34 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 34 F C 2.010 177.771 175.800 -0.066 0.000 1.060 34 F CA 1.432 59.422 58.000 -0.017 0.000 1.284 34 F CB -0.272 38.778 39.000 0.083 0.000 1.035 34 F HN 0.210 nan 8.300 nan 0.000 0.496 35 I N -1.668 118.717 120.570 -0.308 0.000 3.265 35 I HA -0.106 4.064 4.170 -0.000 0.000 0.282 35 I C 2.399 178.330 176.117 -0.309 0.000 1.207 35 I CA 0.747 61.809 61.300 -0.396 0.000 1.449 35 I CB -0.220 37.580 38.000 -0.335 0.000 1.121 35 I HN 0.182 nan 8.210 nan 0.000 0.442 36 S N 2.292 117.792 115.700 -0.333 0.000 2.351 36 S HA -0.206 4.264 4.470 -0.000 0.000 0.220 36 S C 1.464 175.934 174.600 -0.216 0.000 1.035 36 S CA 1.996 60.017 58.200 -0.298 0.000 1.031 36 S CB -0.490 62.401 63.200 -0.516 0.000 0.928 36 S HN 0.665 nan 8.310 nan 0.000 0.433 37 N N 0.541 119.108 118.700 -0.221 0.000 2.542 37 N HA 0.056 4.796 4.740 -0.000 0.000 0.234 37 N C 0.632 176.059 175.510 -0.139 0.000 1.257 37 N CA 0.383 53.341 53.050 -0.153 0.000 0.883 37 N CB -0.813 37.591 38.487 -0.139 0.000 1.197 37 N HN 0.450 nan 8.380 nan 0.000 0.488 38 C N -0.728 118.481 119.300 -0.153 0.000 3.060 38 C HA 0.251 4.711 4.460 -0.000 0.000 0.548 38 C C 1.584 176.536 174.990 -0.063 0.000 1.317 38 C CA -0.270 58.671 59.018 -0.128 0.000 2.592 38 C CB 0.337 27.949 27.740 -0.215 0.000 3.519 38 C HN 0.367 nan 8.230 nan 0.000 0.524 39 K N 1.730 122.086 120.400 -0.075 0.000 2.410 39 K HA 0.158 4.478 4.320 -0.000 0.000 0.200 39 K C -0.547 176.049 176.600 -0.007 0.000 1.023 39 K CA 0.560 56.830 56.287 -0.028 0.000 1.149 39 K CB 0.185 32.654 32.500 -0.051 0.000 0.859 39 K HN 0.590 nan 8.250 nan 0.000 0.514 40 T N -0.576 113.964 114.554 -0.023 0.000 3.566 40 T HA 0.234 4.584 4.350 -0.000 0.000 0.330 40 T C -0.138 174.540 174.700 -0.037 0.000 0.877 40 T CA -0.762 61.325 62.100 -0.022 0.000 1.030 40 T CB 1.091 69.928 68.868 -0.052 0.000 1.033 40 T HN 0.031 nan 8.240 nan 0.000 0.463 41 E N 1.025 121.191 120.200 -0.057 0.000 2.606 41 E HA 0.137 4.487 4.350 -0.000 0.000 0.224 41 E C 0.614 177.197 176.600 -0.027 0.000 0.930 41 E CA -0.414 55.957 56.400 -0.048 0.000 1.125 41 E CB 1.132 30.714 29.700 -0.197 0.000 1.123 41 E HN 0.263 nan 8.360 nan 0.000 0.522 42 R N 1.831 122.300 120.500 -0.053 0.000 2.415 42 R HA 0.075 4.415 4.340 -0.000 0.000 0.292 42 R C -0.796 175.499 176.300 -0.008 0.000 1.295 42 R CA -0.049 56.039 56.100 -0.019 0.000 1.137 42 R CB 0.135 30.429 30.300 -0.009 0.000 1.135 42 R HN -0.048 nan 8.270 nan 0.000 0.560 43 E N 0.821 121.015 120.200 -0.009 0.000 2.292 43 E HA -0.293 4.057 4.350 -0.000 0.000 0.232 43 E C 0.801 177.387 176.600 -0.024 0.000 1.451 43 E CA 1.383 57.773 56.400 -0.016 0.000 0.705 43 E CB -1.949 27.741 29.700 -0.017 0.000 1.169 43 E HN 0.701 nan 8.360 nan 0.000 0.373 44 C N -3.284 116.004 119.300 -0.020 0.000 2.693 44 C HA 0.359 4.819 4.460 -0.000 0.000 0.286 44 C C 2.018 176.980 174.990 -0.046 0.000 1.277 44 C CA -0.326 58.678 59.018 -0.022 0.000 1.705 44 C CB -0.965 26.777 27.740 0.003 0.000 1.879 44 C HN 0.326 nan 8.230 nan 0.000 0.607 45 V N 2.078 121.956 119.914 -0.060 0.000 2.453 45 V HA -0.233 3.887 4.120 -0.000 0.000 0.252 45 V C 2.778 178.794 176.094 -0.130 0.000 1.068 45 V CA 2.762 65.005 62.300 -0.096 0.000 1.070 45 V CB -1.390 30.375 31.823 -0.097 0.000 0.664 45 V HN 0.679 nan 8.190 nan 0.000 0.461 46 T N -0.097 114.394 114.554 -0.104 0.000 2.607 46 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 46 T C 1.769 176.390 174.700 -0.131 0.000 1.049 46 T CA 2.103 64.131 62.100 -0.119 0.000 1.162 46 T CB -0.287 68.535 68.868 -0.076 0.000 0.863 46 T HN 0.654 nan 8.240 nan 0.000 0.424 47 E N 0.605 120.752 120.200 -0.088 0.000 2.013 47 E HA -0.132 4.218 4.350 -0.000 0.000 0.202 47 E C 2.281 178.832 176.600 -0.081 0.000 1.018 47 E CA 0.958 57.314 56.400 -0.072 0.000 0.834 47 E CB -0.400 29.277 29.700 -0.038 0.000 0.770 47 E HN 0.172 nan 8.360 nan 0.000 0.459 48 L N 1.125 122.304 121.223 -0.074 0.000 2.081 48 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 48 L C 2.248 179.055 176.870 -0.104 0.000 1.080 48 L CA 1.573 56.372 54.840 -0.069 0.000 0.754 48 L CB -0.531 41.489 42.059 -0.064 0.000 0.893 48 L HN 0.272 nan 8.230 nan 0.000 0.433 49 I N -0.568 119.885 120.570 -0.196 0.000 2.333 49 I HA -0.300 3.870 4.170 -0.000 0.000 0.246 49 I C 2.506 178.517 176.117 -0.178 0.000 1.106 49 I CA 0.868 61.967 61.300 -0.335 0.000 1.411 49 I CB -0.122 37.521 38.000 -0.594 0.000 1.082 49 I HN 0.232 nan 8.210 nan 0.000 0.420 50 K N 0.408 120.685 120.400 -0.204 0.000 2.148 50 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 50 K C 1.962 178.489 176.600 -0.122 0.000 1.050 50 K CA 1.561 57.682 56.287 -0.277 0.000 0.942 50 K CB 0.031 32.311 32.500 -0.366 0.000 0.724 50 K HN 0.181 nan 8.250 nan 0.000 0.446 51 T N 1.054 115.576 114.554 -0.053 0.000 2.746 51 T HA -0.045 4.304 4.350 -0.000 0.000 0.267 51 T C 0.976 175.714 174.700 0.062 0.000 1.039 51 T CA 1.006 63.114 62.100 0.014 0.000 1.142 51 T CB -0.191 68.685 68.868 0.013 0.000 0.866 51 T HN 0.423 nan 8.240 nan 0.000 0.444 52 A N 0.752 123.621 122.820 0.082 0.000 2.256 52 A HA 0.351 4.671 4.320 -0.000 0.000 0.276 52 A C 0.936 178.630 177.584 0.184 0.000 1.259 52 A CA -0.302 51.836 52.037 0.170 0.000 0.813 52 A CB -0.008 19.161 19.000 0.282 0.000 1.200 52 A HN 0.389 nan 8.150 nan 0.000 0.506 53 E N -2.131 118.191 120.200 0.202 0.000 3.065 53 E HA -0.222 4.128 4.350 -0.000 0.000 0.277 53 E C 0.740 177.513 176.600 0.287 0.000 1.008 53 E CA 1.322 57.826 56.400 0.173 0.000 0.864 53 E CB -1.320 28.360 29.700 -0.033 0.000 1.439 53 E HN 0.675 nan 8.360 nan 0.000 0.445 54 K N 1.239 121.766 120.400 0.212 0.000 2.439 54 K HA 0.004 4.324 4.320 -0.000 0.000 0.197 54 K C 0.764 177.478 176.600 0.191 0.000 1.041 54 K CA 1.111 57.516 56.287 0.197 0.000 0.970 54 K CB -0.078 32.506 32.500 0.139 0.000 0.773 54 K HN 0.163 nan 8.250 nan 0.000 0.479 55 S N -0.210 115.611 115.700 0.201 0.000 3.811 55 S HA 0.504 4.974 4.470 -0.000 0.000 0.205 55 S C 0.576 175.270 174.600 0.157 0.000 1.445 55 S CA -0.195 58.097 58.200 0.154 0.000 1.097 55 S CB -0.625 62.653 63.200 0.130 0.000 1.350 55 S HN 0.510 nan 8.310 nan 0.000 0.471 56 G N 0.459 109.352 108.800 0.154 0.000 2.352 56 G HA2 0.173 4.133 3.960 -0.000 0.000 0.324 56 G HA3 0.173 4.133 3.960 -0.000 0.000 0.324 56 G C -0.902 174.116 174.900 0.197 0.000 1.249 56 G CA -0.580 44.541 45.100 0.035 0.000 1.053 56 G HN 0.813 nan 8.290 nan 0.000 0.492 57 Y N -1.763 118.593 120.300 0.095 0.000 2.526 57 Y HA 0.039 4.589 4.550 -0.000 0.000 0.022 57 Y C 1.144 177.040 175.900 -0.007 0.000 1.721 57 Y CA 1.842 60.016 58.100 0.124 0.000 1.405 57 Y CB -0.697 37.970 38.460 0.344 0.000 2.052 57 Y HN 1.511 nan 8.280 nan 0.000 0.257 58 R N 0.835 121.224 120.500 -0.185 0.000 4.750 58 R HA 0.063 4.403 4.340 -0.000 0.000 0.036 58 R C 1.383 177.285 176.300 -0.664 0.000 0.797 58 R CA 0.956 56.758 56.100 -0.497 0.000 2.150 58 R CB -0.841 29.358 30.300 -0.168 0.000 1.192 58 R HN 0.766 nan 8.270 nan 0.000 0.453 59 N N 0.775 119.280 118.700 -0.324 0.000 2.209 59 N HA -0.411 4.329 4.740 -0.000 0.000 0.153 59 N C 1.284 176.662 175.510 -0.220 0.000 0.326 59 N CA 3.227 56.132 53.050 -0.242 0.000 1.500 59 N CB -1.317 37.041 38.487 -0.215 0.000 1.300 59 N HN 0.489 nan 8.380 nan 0.000 0.409 60 I N 1.213 121.642 120.570 -0.235 0.000 4.792 60 I HA -0.447 3.723 4.170 -0.000 0.000 0.050 60 I C 1.811 177.895 176.117 -0.056 0.000 0.633 60 I CA 3.535 64.776 61.300 -0.098 0.000 0.487 60 I CB -1.081 36.881 38.000 -0.062 0.000 0.488 60 I HN 0.756 nan 8.210 nan 0.000 0.159 61 E N -0.519 119.647 120.200 -0.056 0.000 2.290 61 E HA 0.101 4.451 4.350 -0.000 0.000 0.199 61 E C 0.542 177.113 176.600 -0.049 0.000 0.912 61 E CA 0.705 57.084 56.400 -0.035 0.000 0.924 61 E CB -0.356 29.337 29.700 -0.011 0.000 0.901 61 E HN 0.687 nan 8.360 nan 0.000 0.487 62 D N 1.703 122.064 120.400 -0.065 0.000 2.662 62 D HA 0.067 4.707 4.640 -0.000 0.000 0.228 62 D C -0.698 175.559 176.300 -0.073 0.000 1.090 62 D CA 0.310 54.272 54.000 -0.063 0.000 1.118 62 D CB -0.582 40.178 40.800 -0.066 0.000 1.129 62 D HN -0.005 nan 8.370 nan 0.000 0.472 63 I N 1.316 121.847 120.570 -0.065 0.000 2.371 63 I HA 0.174 4.344 4.170 -0.000 0.000 0.282 63 I C 0.451 176.535 176.117 -0.055 0.000 1.031 63 I CA -0.036 61.222 61.300 -0.070 0.000 1.180 63 I CB 1.114 39.070 38.000 -0.072 0.000 1.336 63 I HN 0.218 nan 8.210 nan 0.000 0.467 64 L N 5.388 126.578 121.223 -0.054 0.000 3.298 64 L HA 0.465 4.805 4.340 -0.000 0.000 0.296 64 L C 1.446 178.289 176.870 -0.045 0.000 1.237 64 L CA 0.267 55.080 54.840 -0.044 0.000 1.038 64 L CB 0.254 42.290 42.059 -0.038 0.000 1.423 64 L HN 0.753 nan 8.230 nan 0.000 0.605 65 A N 0.404 123.192 122.820 -0.054 0.000 1.693 65 A HA -0.307 4.013 4.320 -0.000 0.000 0.227 65 A C 1.617 179.172 177.584 -0.050 0.000 0.457 65 A CA 2.098 54.103 52.037 -0.053 0.000 1.106 65 A CB -1.039 17.934 19.000 -0.045 0.000 1.453 65 A HN 0.274 nan 8.150 nan 0.000 0.714 66 K N 0.026 120.401 120.400 -0.043 0.000 2.358 66 K HA 0.302 4.622 4.320 -0.000 0.000 0.200 66 K C 1.770 178.347 176.600 -0.038 0.000 1.030 66 K CA 0.915 57.179 56.287 -0.039 0.000 1.097 66 K CB -0.211 32.270 32.500 -0.032 0.000 0.862 66 K HN 0.729 nan 8.250 nan 0.000 0.534 67 G N 1.753 110.527 108.800 -0.042 0.000 2.475 67 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 67 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 67 G C 1.046 175.919 174.900 -0.044 0.000 1.125 67 G CA 0.812 45.888 45.100 -0.041 0.000 0.755 67 G HN 0.221 nan 8.290 nan 0.000 0.565 68 E N -0.459 119.710 120.200 -0.051 0.000 2.753 68 E HA 0.063 4.413 4.350 -0.000 0.000 0.218 68 E C 0.423 176.991 176.600 -0.053 0.000 0.956 68 E CA 0.693 57.061 56.400 -0.054 0.000 1.244 68 E CB 0.036 29.695 29.700 -0.068 0.000 1.114 68 E HN 0.422 nan 8.360 nan 0.000 0.530 69 T N 0.306 114.831 114.554 -0.049 0.000 3.177 69 T HA -0.242 4.108 4.350 -0.000 0.000 0.439 69 T C 0.308 174.978 174.700 -0.051 0.000 0.771 69 T CA -0.072 62.000 62.100 -0.046 0.000 2.254 69 T CB -1.579 67.267 68.868 -0.038 0.000 1.667 69 T HN 0.186 nan 8.240 nan 0.000 0.619 70 L N 1.566 122.754 121.223 -0.059 0.000 2.825 70 L HA 0.359 4.699 4.340 -0.000 0.000 0.278 70 L C 0.429 177.268 176.870 -0.051 0.000 1.125 70 L CA 1.572 56.374 54.840 -0.064 0.000 1.023 70 L CB -0.479 41.535 42.059 -0.076 0.000 1.377 70 L HN 0.879 nan 8.230 nan 0.000 0.471 71 K N 2.283 122.655 120.400 -0.047 0.000 2.491 71 K HA 0.244 4.564 4.320 -0.000 0.000 0.275 71 K C -0.965 175.611 176.600 -0.039 0.000 0.982 71 K CA -0.580 55.683 56.287 -0.040 0.000 0.794 71 K CB 0.655 33.133 32.500 -0.036 0.000 1.488 71 K HN 0.526 nan 8.250 nan 0.000 0.360 72 E N 0.486 120.665 120.200 -0.035 0.000 2.696 72 E HA 0.063 4.412 4.350 -0.000 0.000 0.270 72 E C 0.517 177.094 176.600 -0.039 0.000 0.958 72 E CA 1.035 57.414 56.400 -0.035 0.000 0.964 72 E CB -0.375 29.307 29.700 -0.030 0.000 0.948 72 E HN 0.780 nan 8.360 nan 0.000 0.472 73 G N 2.621 111.398 108.800 -0.039 0.000 2.186 73 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.266 73 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.266 73 G C -0.253 174.605 174.900 -0.070 0.000 0.982 73 G CA 0.464 45.535 45.100 -0.048 0.000 0.670 73 G HN 0.740 nan 8.290 nan 0.000 0.533 74 D N 0.664 121.024 120.400 -0.067 0.000 2.304 74 D HA 0.481 5.121 4.640 -0.000 0.000 0.247 74 D C 0.628 176.857 176.300 -0.118 0.000 1.089 74 D CA 0.338 54.282 54.000 -0.093 0.000 0.910 74 D CB 0.945 41.701 40.800 -0.073 0.000 1.199 74 D HN 0.639 nan 8.370 nan 0.000 0.426 75 K N -0.485 119.780 120.400 -0.225 0.000 2.541 75 K HA 0.584 4.903 4.320 -0.000 0.000 0.250 75 K C -0.858 175.583 176.600 -0.264 0.000 0.950 75 K CA -0.907 55.146 56.287 -0.391 0.000 0.805 75 K CB 1.809 33.671 32.500 -1.063 0.000 1.166 75 K HN 0.201 nan 8.250 nan 0.000 0.430 76 V N -0.558 119.448 119.914 0.153 0.000 3.130 76 V HA 0.720 4.840 4.120 -0.000 0.000 0.310 76 V C -1.378 175.035 176.094 0.532 0.000 1.158 76 V CA -0.986 61.455 62.300 0.236 0.000 1.029 76 V CB 1.269 33.084 31.823 -0.013 0.000 1.057 76 V HN 0.883 nan 8.190 nan 0.000 0.436 77 Y N 0.236 120.742 120.300 0.345 0.000 2.605 77 Y HA 0.999 5.549 4.550 -0.000 0.000 0.343 77 Y C -0.459 175.553 175.900 0.187 0.000 1.036 77 Y CA -1.499 56.769 58.100 0.279 0.000 1.065 77 Y CB 1.688 40.253 38.460 0.175 0.000 1.288 77 Y HN 1.228 nan 8.280 nan 0.000 0.481 78 A N 2.910 126.035 122.820 0.509 0.000 2.375 78 A HA 0.444 4.764 4.320 -0.000 0.000 0.295 78 A C -1.507 176.268 177.584 0.317 0.000 1.066 78 A CA -0.839 51.398 52.037 0.335 0.000 0.722 78 A CB 0.859 19.997 19.000 0.230 0.000 1.206 78 A HN 0.779 nan 8.150 nan 0.000 0.435 79 N N 2.021 120.893 118.700 0.285 0.000 2.455 79 N HA 0.112 4.852 4.740 -0.000 0.000 0.280 79 N C -0.841 174.740 175.510 0.119 0.000 1.055 79 N CA -0.038 53.116 53.050 0.174 0.000 0.961 79 N CB 0.983 39.568 38.487 0.163 0.000 1.121 79 N HN 0.784 nan 8.380 nan 0.000 0.476 80 N N 2.671 121.424 118.700 0.089 0.000 2.699 80 N HA 0.096 4.836 4.740 -0.000 0.000 0.232 80 N C -0.235 175.304 175.510 0.048 0.000 1.027 80 N CA -0.383 52.710 53.050 0.072 0.000 0.920 80 N CB 0.232 38.765 38.487 0.077 0.000 1.148 80 N HN 0.456 nan 8.380 nan 0.000 0.509 81 R N 2.935 123.461 120.500 0.044 0.000 3.591 81 R HA -0.237 4.103 4.340 -0.000 0.000 0.268 81 R C 0.953 177.263 176.300 0.018 0.000 1.102 81 R CA 1.226 57.343 56.100 0.028 0.000 0.732 81 R CB -1.917 28.395 30.300 0.020 0.000 1.117 81 R HN 0.960 nan 8.270 nan 0.000 0.472 82 G N -1.609 107.204 108.800 0.021 0.000 2.257 82 G HA2 -0.420 3.539 3.960 -0.000 0.000 0.267 82 G HA3 -0.420 3.539 3.960 -0.000 0.000 0.267 82 G C 0.898 175.795 174.900 -0.004 0.000 0.984 82 G CA 0.641 45.744 45.100 0.005 0.000 0.626 82 G HN 0.406 nan 8.290 nan 0.000 0.540 83 K N 0.796 121.197 120.400 0.002 0.000 2.314 83 K HA 0.261 4.581 4.320 -0.000 0.000 0.198 83 K C 1.368 177.972 176.600 0.006 0.000 1.045 83 K CA 1.066 57.351 56.287 -0.003 0.000 0.988 83 K CB 0.372 32.869 32.500 -0.005 0.000 0.783 83 K HN 0.694 nan 8.250 nan 0.000 0.484 84 G N 0.919 109.731 108.800 0.020 0.000 2.605 84 G HA2 0.587 4.547 3.960 -0.000 0.000 0.296 84 G HA3 0.587 4.547 3.960 -0.000 0.000 0.296 84 G C -1.862 173.061 174.900 0.038 0.000 1.304 84 G CA -0.433 44.686 45.100 0.031 0.000 0.941 84 G HN 0.027 nan 8.290 nan 0.000 0.475 85 L N 0.576 121.824 121.223 0.042 0.000 2.482 85 L HA 0.832 5.172 4.340 -0.000 0.000 0.263 85 L C -1.504 175.419 176.870 0.089 0.000 0.957 85 L CA -0.883 53.989 54.840 0.053 0.000 0.836 85 L CB 1.997 44.044 42.059 -0.019 0.000 1.324 85 L HN 0.640 nan 8.230 nan 0.000 0.406 86 I N 4.853 125.517 120.570 0.158 0.000 2.534 86 I HA 0.555 4.725 4.170 -0.000 0.000 0.288 86 I C -1.470 174.794 176.117 0.245 0.000 1.077 86 I CA -0.552 60.849 61.300 0.168 0.000 1.051 86 I CB 1.661 39.795 38.000 0.224 0.000 1.234 86 I HN 0.728 nan 8.210 nan 0.000 0.425 87 M N 6.999 126.677 119.600 0.130 0.000 2.436 87 M HA 0.513 4.993 4.480 -0.000 0.000 0.331 87 M C -1.393 174.995 176.300 0.148 0.000 1.135 87 M CA -0.447 54.994 55.300 0.235 0.000 0.987 87 M CB 2.069 34.701 32.600 0.053 0.000 1.687 87 M HN 0.385 nan 8.290 nan 0.000 0.445 88 F N 1.950 122.081 119.950 0.302 0.000 2.575 88 F HA 0.769 5.296 4.527 -0.000 0.000 0.330 88 F C -0.624 175.318 175.800 0.236 0.000 1.056 88 F CA -0.995 57.146 58.000 0.234 0.000 0.964 88 F CB 1.843 40.940 39.000 0.162 0.000 1.258 88 F HN 0.394 nan 8.300 nan 0.000 0.484 89 L N 3.032 124.450 121.223 0.326 0.000 2.666 89 L HA 0.501 4.840 4.340 -0.000 0.000 0.258 89 L C -1.406 175.527 176.870 0.105 0.000 0.991 89 L CA -0.224 54.713 54.840 0.162 0.000 0.916 89 L CB 0.349 42.487 42.059 0.131 0.000 1.199 89 L HN 0.376 nan 8.230 nan 0.000 0.439 90 I N 3.277 123.889 120.570 0.070 0.000 2.752 90 I HA 0.528 4.698 4.170 -0.000 0.000 0.287 90 I C 1.315 177.423 176.117 -0.016 0.000 1.188 90 I CA 1.003 62.316 61.300 0.021 0.000 1.427 90 I CB 0.651 38.650 38.000 -0.002 0.000 1.365 90 I HN 0.704 nan 8.210 nan 0.000 0.585 91 G N 3.900 112.673 108.800 -0.045 0.000 2.788 91 G HA2 0.456 4.416 3.960 -0.000 0.000 0.293 91 G HA3 0.456 4.416 3.960 -0.000 0.000 0.293 91 G C 0.321 175.187 174.900 -0.058 0.000 1.305 91 G CA -0.674 44.394 45.100 -0.054 0.000 1.005 91 G HN 0.550 nan 8.290 nan 0.000 0.496 92 K N -0.078 120.290 120.400 -0.053 0.000 1.988 92 K HA -0.097 4.223 4.320 -0.000 0.000 0.221 92 K C 0.916 177.485 176.600 -0.051 0.000 1.053 92 K CA 1.386 57.646 56.287 -0.045 0.000 0.959 92 K CB -0.277 32.199 32.500 -0.040 0.000 0.728 92 K HN 0.561 nan 8.250 nan 0.000 0.447 93 E N 1.882 122.042 120.200 -0.068 0.000 2.461 93 E HA -0.026 4.324 4.350 -0.000 0.000 0.263 93 E C -2.228 174.321 176.600 -0.085 0.000 1.143 93 E CA -1.155 55.199 56.400 -0.076 0.000 0.994 93 E CB -0.074 29.558 29.700 -0.113 0.000 0.973 93 E HN 0.188 nan 8.360 nan 0.000 0.457 94 P HA 0.021 nan 4.420 nan 0.000 0.276 94 P C 0.690 177.920 177.300 -0.117 0.000 1.244 94 P CA -0.408 62.680 63.100 -0.021 0.000 0.801 94 P CB 0.804 32.585 31.700 0.135 0.000 1.006 95 L N 1.808 122.963 121.223 -0.114 0.000 2.043 95 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 95 L C 2.645 179.420 176.870 -0.158 0.000 1.075 95 L CA 2.246 56.930 54.840 -0.260 0.000 0.752 95 L CB -2.501 39.514 42.059 -0.073 0.000 0.891 95 L HN 0.532 nan 8.230 nan 0.000 0.432 96 Y N 1.010 121.272 120.300 -0.064 0.000 2.348 96 Y HA -0.289 4.261 4.550 -0.000 0.000 0.285 96 Y C 2.318 178.216 175.900 -0.004 0.000 1.173 96 Y CA 1.822 59.922 58.100 0.001 0.000 1.263 96 Y CB -1.109 37.351 38.460 0.000 0.000 0.974 96 Y HN 0.127 nan 8.280 nan 0.000 0.547 97 T N -0.068 114.103 114.554 -0.639 0.000 2.643 97 T HA 0.293 4.643 4.350 -0.000 0.000 0.264 97 T C 1.012 175.522 174.700 -0.317 0.000 1.045 97 T CA 1.502 63.222 62.100 -0.634 0.000 1.155 97 T CB -0.872 67.743 68.868 -0.422 0.000 0.863 97 T HN 0.715 nan 8.240 nan 0.000 0.420 98 G N -0.618 108.017 108.800 -0.275 0.000 2.323 98 G HA2 0.476 4.436 3.960 -0.000 0.000 0.291 98 G HA3 0.476 4.436 3.960 -0.000 0.000 0.291 98 G C -2.115 172.635 174.900 -0.250 0.000 1.278 98 G CA -0.996 44.053 45.100 -0.086 0.000 0.860 98 G HN 0.164 nan 8.290 nan 0.000 0.504 99 F N -0.599 119.329 119.950 -0.036 0.000 2.664 99 F HA 0.738 5.265 4.527 -0.000 0.000 0.317 99 F C -0.151 175.623 175.800 -0.043 0.000 1.108 99 F CA -0.939 57.047 58.000 -0.023 0.000 0.957 99 F CB 2.538 41.550 39.000 0.021 0.000 1.365 99 F HN 0.051 nan 8.300 nan 0.000 0.475 100 K N 2.881 123.379 120.400 0.163 0.000 2.592 100 K HA 0.480 4.800 4.320 -0.000 0.000 0.212 100 K C -1.034 175.655 176.600 0.148 0.000 1.013 100 K CA -0.011 56.298 56.287 0.037 0.000 1.034 100 K CB 1.056 33.464 32.500 -0.154 0.000 1.292 100 K HN 0.511 nan 8.250 nan 0.000 0.521 101 I N 2.752 123.440 120.570 0.197 0.000 2.499 101 I HA 0.384 4.554 4.170 -0.000 0.000 0.296 101 I C 0.139 176.312 176.117 0.095 0.000 0.992 101 I CA -0.909 60.462 61.300 0.119 0.000 1.297 101 I CB 1.011 39.045 38.000 0.057 0.000 1.410 101 I HN 0.164 nan 8.210 nan 0.000 0.507 102 L N 4.557 125.770 121.223 -0.016 0.000 2.376 102 L HA 0.621 4.961 4.340 -0.000 0.000 0.275 102 L C 0.011 176.792 176.870 -0.148 0.000 0.987 102 L CA -0.394 54.361 54.840 -0.143 0.000 0.828 102 L CB 1.867 43.804 42.059 -0.204 0.000 1.249 102 L HN 0.728 nan 8.230 nan 0.000 0.409 103 G N 2.138 110.833 108.800 -0.174 0.000 2.498 103 G HA2 0.893 4.853 3.960 -0.000 0.000 0.312 103 G HA3 0.893 4.853 3.960 -0.000 0.000 0.312 103 G C -1.425 173.400 174.900 -0.125 0.000 1.230 103 G CA -0.414 44.604 45.100 -0.137 0.000 0.968 103 G HN 0.776 nan 8.290 nan 0.000 0.481 104 A N 0.659 123.429 122.820 -0.084 0.000 2.590 104 A HA 0.652 4.972 4.320 -0.000 0.000 0.296 104 A C -1.020 176.541 177.584 -0.039 0.000 1.050 104 A CA -0.816 51.172 52.037 -0.081 0.000 0.697 104 A CB 0.709 19.646 19.000 -0.105 0.000 1.277 104 A HN 1.742 nan 8.150 nan 0.000 0.411 105 H N -0.318 118.731 119.070 -0.036 0.000 2.467 105 H HA 0.697 5.253 4.556 -0.000 0.000 0.331 105 H C 0.474 175.790 175.328 -0.021 0.000 1.120 105 H CA -0.331 55.701 56.048 -0.027 0.000 1.270 105 H CB 0.616 30.364 29.762 -0.024 0.000 1.466 105 H HN 0.670 nan 8.280 nan 0.000 0.504 106 I N -1.114 119.494 120.570 0.064 0.000 3.860 106 I HA 0.141 4.311 4.170 -0.000 0.000 0.319 106 I C -0.292 175.871 176.117 0.076 0.000 1.279 106 I CA -0.508 60.793 61.300 0.002 0.000 1.220 106 I CB -0.112 37.876 38.000 -0.021 0.000 1.027 106 I HN 0.491 nan 8.210 nan 0.000 0.428 107 D N 1.626 122.153 120.400 0.210 0.000 2.329 107 D HA 0.385 5.025 4.640 -0.000 0.000 0.246 107 D C -0.400 176.031 176.300 0.218 0.000 1.111 107 D CA -0.187 53.928 54.000 0.192 0.000 0.941 107 D CB 1.726 42.651 40.800 0.208 0.000 1.169 107 D HN 0.063 nan 8.370 nan 0.000 0.441 108 S N -0.100 115.696 115.700 0.159 0.000 2.541 108 S HA 0.479 4.948 4.470 -0.000 0.000 0.271 108 S C -2.751 171.916 174.600 0.112 0.000 1.133 108 S CA -1.081 57.148 58.200 0.049 0.000 0.876 108 S CB 2.106 65.214 63.200 -0.153 0.000 1.105 108 S HN 0.466 nan 8.310 nan 0.000 0.470 109 P HA 0.285 nan 4.420 nan 0.000 0.265 109 P C -0.756 176.652 177.300 0.179 0.000 1.187 109 P CA -0.002 63.049 63.100 -0.082 0.000 0.766 109 P CB 0.216 31.709 31.700 -0.345 0.000 0.820 110 R N 1.307 121.845 120.500 0.063 0.000 2.780 110 R HA 0.554 4.894 4.340 -0.000 0.000 0.280 110 R C -1.185 174.988 176.300 -0.212 0.000 1.016 110 R CA -0.977 55.067 56.100 -0.094 0.000 0.854 110 R CB -0.130 30.297 30.300 0.212 0.000 1.293 110 R HN 0.190 nan 8.270 nan 0.000 0.483 111 L N 0.615 121.686 121.223 -0.253 0.000 2.375 111 L HA 0.738 5.077 4.340 -0.000 0.000 0.268 111 L C -0.837 176.022 176.870 -0.018 0.000 1.058 111 L CA -0.763 54.011 54.840 -0.110 0.000 0.803 111 L CB 1.327 43.341 42.059 -0.075 0.000 1.212 111 L HN 0.880 nan 8.230 nan 0.000 0.451 112 D N 0.718 121.123 120.400 0.008 0.000 2.726 112 D HA 0.245 4.885 4.640 -0.000 0.000 0.203 112 D C -0.689 175.607 176.300 -0.006 0.000 1.297 112 D CA -0.621 53.370 54.000 -0.014 0.000 0.863 112 D CB 0.469 41.236 40.800 -0.055 0.000 1.669 112 D HN 0.295 nan 8.370 nan 0.000 0.561 113 L N 1.170 122.374 121.223 -0.030 0.000 2.640 113 L HA -0.072 4.268 4.340 -0.000 0.000 0.300 113 L C 1.455 178.300 176.870 -0.042 0.000 1.259 113 L CA 0.364 55.173 54.840 -0.051 0.000 0.879 113 L CB -0.056 41.941 42.059 -0.104 0.000 1.125 113 L HN 0.291 nan 8.230 nan 0.000 0.507 114 K N 1.901 122.278 120.400 -0.038 0.000 2.462 114 K HA 0.054 4.374 4.320 -0.000 0.000 0.257 114 K C 1.100 177.674 176.600 -0.044 0.000 1.062 114 K CA -0.661 55.605 56.287 -0.035 0.000 0.923 114 K CB 0.249 32.740 32.500 -0.014 0.000 1.210 114 K HN 0.545 nan 8.250 nan 0.000 0.502 115 Q N 0.669 120.450 119.800 -0.032 0.000 2.167 115 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 115 Q C -0.062 175.947 176.000 0.014 0.000 0.970 115 Q CA 1.133 56.935 55.803 -0.001 0.000 0.855 115 Q CB 0.082 28.815 28.738 -0.008 0.000 0.911 115 Q HN 0.423 nan 8.270 nan 0.000 0.438 116 N N 0.405 119.089 118.700 -0.027 0.000 2.723 116 N HA 0.132 4.872 4.740 -0.000 0.000 0.290 116 N C -2.048 173.408 175.510 -0.090 0.000 1.882 116 N CA -0.797 52.231 53.050 -0.037 0.000 0.851 116 N CB 1.234 39.722 38.487 0.001 0.000 1.234 116 N HN 0.092 nan 8.380 nan 0.000 0.491 117 P HA -0.104 nan 4.420 nan 0.000 0.217 117 P C 0.660 177.881 177.300 -0.132 0.000 1.150 117 P CA 0.400 63.382 63.100 -0.196 0.000 0.832 117 P CB 0.754 32.241 31.700 -0.354 0.000 0.787 118 L N 1.391 122.439 121.223 -0.292 0.000 2.361 118 L HA 0.229 4.569 4.340 -0.000 0.000 0.278 118 L C -0.324 176.576 176.870 0.049 0.000 1.113 118 L CA -0.558 54.186 54.840 -0.159 0.000 0.849 118 L CB -0.773 41.185 42.059 -0.168 0.000 1.155 118 L HN 0.066 nan 8.230 nan 0.000 0.452 119 Y N 2.105 122.371 120.300 -0.057 0.000 2.638 119 Y HA 0.626 5.176 4.550 -0.000 0.000 0.335 119 Y C -1.345 174.553 175.900 -0.003 0.000 1.155 119 Y CA -1.232 56.854 58.100 -0.022 0.000 1.046 119 Y CB 1.060 39.503 38.460 -0.027 0.000 1.303 119 Y HN 0.610 nan 8.280 nan 0.000 0.460 120 E N 2.260 122.495 120.200 0.058 0.000 2.185 120 E HA 0.213 4.563 4.350 -0.000 0.000 0.261 120 E C -1.997 174.668 176.600 0.109 0.000 0.879 120 E CA -0.627 55.753 56.400 -0.035 0.000 0.756 120 E CB 1.272 30.978 29.700 0.010 0.000 1.152 120 E HN 0.772 nan 8.360 nan 0.000 0.416 121 D N 3.669 124.110 120.400 0.069 0.000 2.481 121 D HA 0.147 4.787 4.640 -0.000 0.000 0.246 121 D C -1.124 175.216 176.300 0.068 0.000 1.109 121 D CA -0.204 53.882 54.000 0.144 0.000 0.845 121 D CB 1.254 42.223 40.800 0.282 0.000 1.160 121 D HN 0.532 nan 8.370 nan 0.000 0.534 122 T N 4.689 119.277 114.554 0.056 0.000 2.781 122 T HA -0.168 4.182 4.350 -0.000 0.000 0.476 122 T C 0.336 175.050 174.700 0.024 0.000 0.785 122 T CA 0.842 62.964 62.100 0.037 0.000 2.497 122 T CB -0.755 68.135 68.868 0.037 0.000 1.663 122 T HN 0.762 nan 8.240 nan 0.000 0.547 123 D N -1.331 119.081 120.400 0.021 0.000 4.508 123 D HA -0.268 4.372 4.640 -0.000 0.000 0.178 123 D C 1.113 177.415 176.300 0.004 0.000 0.644 123 D CA 1.803 55.812 54.000 0.014 0.000 1.244 123 D CB -1.329 39.478 40.800 0.013 0.000 0.727 123 D HN 0.856 nan 8.370 nan 0.000 0.495 124 L N 0.060 121.281 121.223 -0.003 0.000 2.535 124 L HA 0.365 4.705 4.340 -0.000 0.000 0.301 124 L C 0.465 177.299 176.870 -0.060 0.000 1.275 124 L CA 0.288 55.116 54.840 -0.020 0.000 0.843 124 L CB -0.061 41.988 42.059 -0.016 0.000 1.094 124 L HN 0.428 nan 8.230 nan 0.000 0.532 125 A N 2.667 125.434 122.820 -0.089 0.000 2.318 125 A HA 0.754 5.074 4.320 -0.000 0.000 0.317 125 A C -0.254 177.168 177.584 -0.271 0.000 1.159 125 A CA -0.728 51.194 52.037 -0.192 0.000 0.799 125 A CB 1.311 20.238 19.000 -0.122 0.000 1.194 125 A HN 0.745 nan 8.150 nan 0.000 0.479 126 M N 0.793 120.048 119.600 -0.574 0.000 2.278 126 M HA 0.662 5.142 4.480 -0.000 0.000 0.227 126 M C -0.817 175.201 176.300 -0.469 0.000 1.138 126 M CA -0.596 54.401 55.300 -0.506 0.000 1.014 126 M CB 0.569 32.869 32.600 -0.499 0.000 1.289 126 M HN 0.499 nan 8.290 nan 0.000 0.567 127 L N 1.029 122.136 121.223 -0.193 0.000 2.555 127 L HA 0.344 4.684 4.340 -0.000 0.000 0.264 127 L C -1.018 175.899 176.870 0.078 0.000 0.972 127 L CA -0.295 54.499 54.840 -0.077 0.000 0.876 127 L CB 1.361 43.342 42.059 -0.130 0.000 1.216 127 L HN 0.501 nan 8.230 nan 0.000 0.415 128 E N 1.877 122.184 120.200 0.179 0.000 2.437 128 E HA 0.325 4.675 4.350 -0.000 0.000 0.263 128 E C 0.113 176.741 176.600 0.048 0.000 1.030 128 E CA 0.309 56.783 56.400 0.124 0.000 0.934 128 E CB 0.746 30.481 29.700 0.058 0.000 0.943 128 E HN 0.665 nan 8.360 nan 0.000 0.444 129 T N -0.913 113.679 114.554 0.064 0.000 2.716 129 T HA 0.449 4.799 4.350 -0.000 0.000 0.286 129 T C -0.571 174.212 174.700 0.137 0.000 1.052 129 T CA -0.811 61.332 62.100 0.072 0.000 1.024 129 T CB 2.091 70.997 68.868 0.064 0.000 1.349 129 T HN 0.527 nan 8.240 nan 0.000 0.525 130 H N 1.011 120.098 119.070 0.028 0.000 3.225 130 H HA 0.192 4.748 4.556 -0.000 0.000 0.338 130 H C -1.290 174.045 175.328 0.013 0.000 1.433 130 H CA -0.835 55.233 56.048 0.032 0.000 1.648 130 H CB 0.044 29.786 29.762 -0.034 0.000 2.064 130 H HN 0.816 nan 8.280 nan 0.000 0.587 131 Y N 3.285 123.566 120.300 -0.031 0.000 2.861 131 Y HA 0.225 4.775 4.550 -0.000 0.000 0.344 131 Y C -1.086 174.867 175.900 0.089 0.000 1.272 131 Y CA -0.232 57.831 58.100 -0.061 0.000 1.502 131 Y CB 0.003 38.361 38.460 -0.169 0.000 1.333 131 Y HN 0.476 nan 8.280 nan 0.000 0.634 132 Y N 2.435 122.644 120.300 -0.153 0.000 2.442 132 Y HA 0.564 5.114 4.550 -0.000 0.000 0.344 132 Y C 0.586 176.393 175.900 -0.156 0.000 0.976 132 Y CA -0.726 57.259 58.100 -0.192 0.000 1.040 132 Y CB 1.957 40.340 38.460 -0.128 0.000 1.228 132 Y HN 1.152 nan 8.280 nan 0.000 0.451 133 G N 2.263 110.517 108.800 -0.911 0.000 2.241 133 G HA2 0.024 3.983 3.960 -0.000 0.000 0.244 133 G HA3 0.024 3.983 3.960 -0.000 0.000 0.244 133 G C 0.712 175.385 174.900 -0.378 0.000 0.998 133 G CA 0.217 44.824 45.100 -0.823 0.000 0.621 133 G HN 2.201 nan 8.290 nan 0.000 0.519 134 G N -0.364 108.345 108.800 -0.151 0.000 2.734 134 G HA2 0.102 4.062 3.960 -0.000 0.000 0.277 134 G HA3 0.102 4.062 3.960 -0.000 0.000 0.277 134 G C 0.608 175.477 174.900 -0.052 0.000 1.099 134 G CA 0.368 45.482 45.100 0.024 0.000 1.218 134 G HN 1.917 nan 8.290 nan 0.000 0.554 135 I N -1.810 118.670 120.570 -0.151 0.000 3.428 135 I HA 0.373 4.543 4.170 -0.000 0.000 0.286 135 I C 2.046 177.957 176.117 -0.344 0.000 1.287 135 I CA 0.296 61.468 61.300 -0.215 0.000 1.396 135 I CB -0.184 37.551 38.000 -0.441 0.000 1.062 135 I HN 0.270 nan 8.210 nan 0.000 0.471 136 K N 1.479 121.569 120.400 -0.516 0.000 4.460 136 K HA -0.308 4.011 4.320 -0.000 0.000 0.286 136 K C 0.526 176.735 176.600 -0.652 0.000 0.773 136 K CA 2.365 58.310 56.287 -0.570 0.000 1.065 136 K CB -1.302 31.078 32.500 -0.199 0.000 1.517 136 K HN 0.575 nan 8.250 nan 0.000 0.679 137 K N 1.115 121.317 120.400 -0.330 0.000 2.228 137 K HA 0.033 4.353 4.320 -0.000 0.000 0.284 137 K C -0.231 176.294 176.600 -0.125 0.000 1.088 137 K CA 0.011 56.215 56.287 -0.140 0.000 0.941 137 K CB -0.118 32.368 32.500 -0.023 0.000 1.158 137 K HN 0.225 nan 8.250 nan 0.000 0.438 138 Y N 1.231 121.517 120.300 -0.024 0.000 2.497 138 Y HA -0.046 4.504 4.550 -0.000 0.000 0.345 138 Y C 0.578 176.558 175.900 0.133 0.000 1.204 138 Y CA -0.063 58.033 58.100 -0.007 0.000 1.265 138 Y CB -0.182 38.206 38.460 -0.120 0.000 1.121 138 Y HN 0.413 nan 8.280 nan 0.000 0.493 139 Q N -0.880 119.076 119.800 0.260 0.000 3.179 139 Q HA 0.019 4.359 4.340 -0.000 0.000 0.328 139 Q C -0.228 175.917 176.000 0.243 0.000 1.336 139 Q CA 0.183 56.108 55.803 0.203 0.000 0.939 139 Q CB -0.652 28.158 28.738 0.120 0.000 1.658 139 Q HN 0.535 nan 8.270 nan 0.000 0.486 140 W N -0.510 120.831 121.300 0.068 0.000 2.991 140 W HA 0.200 4.860 4.660 -0.000 0.000 0.391 140 W C 0.739 177.303 176.519 0.075 0.000 1.054 140 W CA -0.356 57.030 57.345 0.069 0.000 1.856 140 W CB 0.385 29.880 29.460 0.060 0.000 1.132 140 W HN 0.172 nan 8.180 nan 0.000 0.601 141 V N -2.246 117.809 119.914 0.236 0.000 4.510 141 V HA 0.031 4.151 4.120 -0.000 0.000 0.153 141 V C 1.869 178.032 176.094 0.115 0.000 1.194 141 V CA 1.321 63.720 62.300 0.165 0.000 1.217 141 V CB -1.550 30.347 31.823 0.123 0.000 1.157 141 V HN 0.041 nan 8.190 nan 0.000 0.363 142 T N 2.116 116.721 114.554 0.084 0.000 2.850 142 T HA -0.250 4.100 4.350 -0.000 0.000 0.232 142 T C 0.873 175.608 174.700 0.058 0.000 1.186 142 T CA 2.530 64.666 62.100 0.061 0.000 1.104 142 T CB -1.213 67.681 68.868 0.043 0.000 0.792 142 T HN 0.901 nan 8.240 nan 0.000 0.505 143 L N 1.815 123.071 121.223 0.055 0.000 2.506 143 L HA 0.307 4.647 4.340 -0.000 0.000 0.281 143 L C -2.783 174.131 176.870 0.073 0.000 1.228 143 L CA -1.783 53.093 54.840 0.059 0.000 0.850 143 L CB -1.087 41.015 42.059 0.071 0.000 1.110 143 L HN -0.034 nan 8.230 nan 0.000 0.496 144 P HA 0.279 nan 4.420 nan 0.000 0.267 144 P C -0.727 176.632 177.300 0.099 0.000 1.205 144 P CA -0.034 63.119 63.100 0.087 0.000 0.765 144 P CB 0.749 32.496 31.700 0.078 0.000 0.828 145 L N 2.781 124.086 121.223 0.136 0.000 2.319 145 L HA 0.803 5.142 4.340 -0.000 0.000 0.267 145 L C 0.215 177.229 176.870 0.239 0.000 1.011 145 L CA -0.798 54.133 54.840 0.152 0.000 0.818 145 L CB 1.425 43.599 42.059 0.192 0.000 1.316 145 L HN 0.339 nan 8.230 nan 0.000 0.432 146 A N 2.068 125.004 122.820 0.194 0.000 2.413 146 A HA 0.876 5.196 4.320 -0.000 0.000 0.307 146 A C -0.904 176.812 177.584 0.220 0.000 1.087 146 A CA -0.483 51.709 52.037 0.258 0.000 0.750 146 A CB 0.991 20.135 19.000 0.240 0.000 1.296 146 A HN 0.565 nan 8.150 nan 0.000 0.423 147 I N 1.672 122.329 120.570 0.145 0.000 2.359 147 I HA 0.463 4.633 4.170 -0.000 0.000 0.294 147 I C -0.019 176.131 176.117 0.055 0.000 0.987 147 I CA -0.308 61.017 61.300 0.042 0.000 1.225 147 I CB 1.347 39.242 38.000 -0.175 0.000 1.366 147 I HN 0.779 nan 8.210 nan 0.000 0.466 148 H N 2.666 121.711 119.070 -0.042 0.000 3.436 148 H HA 0.863 5.419 4.556 -0.000 0.000 0.312 148 H C 0.407 175.707 175.328 -0.047 0.000 1.675 148 H CA 0.067 56.097 56.048 -0.030 0.000 1.361 148 H CB 1.071 30.820 29.762 -0.022 0.000 1.731 148 H HN 0.790 nan 8.280 nan 0.000 0.732 149 G N -0.965 107.904 108.800 0.115 0.000 2.548 149 G HA2 0.109 4.069 3.960 -0.000 0.000 0.208 149 G HA3 0.109 4.069 3.960 -0.000 0.000 0.208 149 G C -1.312 173.575 174.900 -0.021 0.000 1.308 149 G CA -0.264 44.849 45.100 0.022 0.000 0.924 149 G HN 0.969 nan 8.290 nan 0.000 0.540 150 V N -0.274 119.612 119.914 -0.046 0.000 3.048 150 V HA 0.773 4.893 4.120 -0.000 0.000 0.303 150 V C -0.704 175.335 176.094 -0.091 0.000 1.214 150 V CA -0.787 61.473 62.300 -0.067 0.000 0.984 150 V CB 1.841 33.639 31.823 -0.043 0.000 1.054 150 V HN 1.065 nan 8.190 nan 0.000 0.430 151 I N 5.161 125.653 120.570 -0.129 0.000 2.474 151 I HA 0.585 4.755 4.170 -0.000 0.000 0.294 151 I C -0.819 175.230 176.117 -0.113 0.000 1.005 151 I CA -1.075 60.134 61.300 -0.152 0.000 1.113 151 I CB 2.101 39.941 38.000 -0.267 0.000 1.289 151 I HN 0.322 nan 8.210 nan 0.000 0.436 152 V N 6.065 125.923 119.914 -0.095 0.000 2.357 152 V HA 0.310 4.429 4.120 -0.000 0.000 0.284 152 V C 0.305 176.356 176.094 -0.071 0.000 1.018 152 V CA -1.002 61.257 62.300 -0.068 0.000 0.841 152 V CB 1.287 33.082 31.823 -0.047 0.000 0.991 152 V HN 0.604 nan 8.190 nan 0.000 0.437 153 K N 3.032 123.396 120.400 -0.061 0.000 2.286 153 K HA 0.117 4.437 4.320 -0.000 0.000 0.256 153 K C 1.254 177.830 176.600 -0.040 0.000 0.999 153 K CA -0.218 56.036 56.287 -0.055 0.000 0.908 153 K CB 0.971 33.448 32.500 -0.039 0.000 0.981 153 K HN 0.538 nan 8.250 nan 0.000 0.500 154 K N 1.396 121.775 120.400 -0.035 0.000 2.147 154 K HA -0.187 4.132 4.320 -0.000 0.000 0.205 154 K C 0.974 177.563 176.600 -0.018 0.000 1.049 154 K CA 2.073 58.346 56.287 -0.024 0.000 0.936 154 K CB 0.009 32.498 32.500 -0.019 0.000 0.722 154 K HN 0.596 nan 8.250 nan 0.000 0.446 155 D N -1.492 118.898 120.400 -0.017 0.000 2.348 155 D HA -0.038 4.602 4.640 -0.000 0.000 0.216 155 D C 1.137 177.430 176.300 -0.012 0.000 0.970 155 D CA 1.119 55.111 54.000 -0.012 0.000 0.889 155 D CB 0.059 40.853 40.800 -0.010 0.000 0.912 155 D HN 0.399 nan 8.370 nan 0.000 0.524 156 G N -0.988 107.803 108.800 -0.016 0.000 2.184 156 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.206 156 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.206 156 G C 0.265 175.157 174.900 -0.014 0.000 0.995 156 G CA 0.078 45.169 45.100 -0.014 0.000 0.651 156 G HN 0.412 nan 8.290 nan 0.000 0.511 157 T N 1.713 116.258 114.554 -0.015 0.000 2.817 157 T HA 0.439 4.789 4.350 -0.000 0.000 0.295 157 T C 0.801 175.491 174.700 -0.017 0.000 0.958 157 T CA 0.337 62.431 62.100 -0.012 0.000 1.157 157 T CB 0.978 69.841 68.868 -0.009 0.000 0.898 157 T HN 0.297 nan 8.240 nan 0.000 0.536 158 I N 4.737 125.300 120.570 -0.012 0.000 2.301 158 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 158 I C 0.449 176.561 176.117 -0.008 0.000 1.046 158 I CA -0.658 60.632 61.300 -0.017 0.000 1.282 158 I CB 0.766 38.759 38.000 -0.011 0.000 1.409 158 I HN 0.387 nan 8.210 nan 0.000 0.484 159 V N 4.583 124.485 119.914 -0.020 0.000 2.427 159 V HA 0.521 4.641 4.120 -0.000 0.000 0.286 159 V C -0.205 175.883 176.094 -0.011 0.000 1.034 159 V CA -0.732 61.575 62.300 0.010 0.000 0.893 159 V CB 1.467 33.303 31.823 0.023 0.000 0.982 159 V HN 0.574 nan 8.190 nan 0.000 0.452 160 N N 3.465 122.187 118.700 0.037 0.000 2.455 160 N HA 0.572 5.312 4.740 -0.000 0.000 0.280 160 N C -0.759 174.782 175.510 0.051 0.000 1.055 160 N CA -0.274 52.788 53.050 0.021 0.000 0.961 160 N CB 2.040 40.544 38.487 0.028 0.000 1.121 160 N HN 0.663 nan 8.380 nan 0.000 0.476 161 V N 1.111 121.007 119.914 -0.030 0.000 2.495 161 V HA 0.417 4.537 4.120 -0.000 0.000 0.298 161 V C -0.178 175.871 176.094 -0.075 0.000 1.031 161 V CA -0.692 61.586 62.300 -0.037 0.000 0.871 161 V CB 1.738 33.446 31.823 -0.192 0.000 0.988 161 V HN 0.839 nan 8.190 nan 0.000 0.432 162 C N 6.000 125.258 119.300 -0.070 0.000 3.309 162 C HA 0.592 5.052 4.460 -0.000 0.000 0.335 162 C C -0.799 174.116 174.990 -0.124 0.000 1.018 162 C CA -0.224 58.636 59.018 -0.263 0.000 1.326 162 C CB -0.397 27.189 27.740 -0.257 0.000 1.752 162 C HN 0.679 nan 8.230 nan 0.000 0.567 163 V N 4.313 124.195 119.914 -0.052 0.000 2.513 163 V HA 0.863 4.983 4.120 -0.000 0.000 0.299 163 V C 1.136 177.326 176.094 0.160 0.000 1.035 163 V CA 0.851 63.216 62.300 0.108 0.000 0.889 163 V CB 1.448 33.428 31.823 0.262 0.000 0.988 163 V HN 1.236 nan 8.190 nan 0.000 0.440 164 G N 3.055 111.935 108.800 0.134 0.000 2.179 164 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 164 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 164 G C 0.553 175.508 174.900 0.090 0.000 0.990 164 G CA 0.233 45.411 45.100 0.129 0.000 0.646 164 G HN 0.589 nan 8.290 nan 0.000 0.517 165 E N 0.682 120.917 120.200 0.058 0.000 2.099 165 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 165 E C 0.704 177.329 176.600 0.042 0.000 0.962 165 E CA 0.241 56.676 56.400 0.059 0.000 0.826 165 E CB -0.049 29.677 29.700 0.043 0.000 0.788 165 E HN 0.547 nan 8.360 nan 0.000 0.461 166 D N 2.003 122.419 120.400 0.026 0.000 2.399 166 D HA -0.033 4.607 4.640 -0.000 0.000 0.241 166 D C 0.499 176.812 176.300 0.021 0.000 1.133 166 D CA 0.129 54.141 54.000 0.020 0.000 0.890 166 D CB 0.783 41.590 40.800 0.012 0.000 1.201 166 D HN -0.030 nan 8.370 nan 0.000 0.432 167 D N 0.926 121.338 120.400 0.020 0.000 2.389 167 D HA -0.112 4.528 4.640 -0.000 0.000 0.221 167 D C 0.715 177.020 176.300 0.008 0.000 0.974 167 D CA 0.783 54.793 54.000 0.017 0.000 0.923 167 D CB 0.265 41.076 40.800 0.018 0.000 0.892 167 D HN 0.315 nan 8.370 nan 0.000 0.518 168 N N 0.527 119.230 118.700 0.005 0.000 2.184 168 N HA -0.004 4.735 4.740 -0.000 0.000 0.206 168 N C -0.169 175.338 175.510 -0.006 0.000 1.151 168 N CA -0.050 52.999 53.050 -0.002 0.000 0.878 168 N CB 1.070 39.555 38.487 -0.002 0.000 1.014 168 N HN 0.114 nan 8.380 nan 0.000 0.512 169 D N 2.192 122.593 120.400 0.001 0.000 2.264 169 D HA 0.221 4.861 4.640 -0.000 0.000 0.249 169 D C -1.784 174.501 176.300 -0.025 0.000 1.070 169 D CA -0.975 53.027 54.000 0.004 0.000 0.912 169 D CB 1.469 42.287 40.800 0.031 0.000 1.193 169 D HN 0.096 nan 8.370 nan 0.000 0.427 170 P HA 0.117 nan 4.420 nan 0.000 0.274 170 P C -0.365 176.779 177.300 -0.259 0.000 1.256 170 P CA -0.394 62.601 63.100 -0.175 0.000 0.795 170 P CB 0.848 32.412 31.700 -0.227 0.000 1.038 171 V N -3.136 116.535 119.914 -0.405 0.000 3.155 171 V HA 0.752 4.872 4.120 -0.000 0.000 0.313 171 V C -0.638 175.011 176.094 -0.742 0.000 1.162 171 V CA -0.811 61.282 62.300 -0.345 0.000 1.048 171 V CB 1.388 33.155 31.823 -0.093 0.000 1.092 171 V HN 0.386 nan 8.190 nan 0.000 0.447 172 F N -0.823 119.151 119.950 0.040 0.000 2.675 172 F HA 1.026 5.553 4.527 -0.000 0.000 0.324 172 F C 0.622 176.452 175.800 0.050 0.000 1.106 172 F CA 0.004 58.028 58.000 0.041 0.000 0.970 172 F CB 2.172 41.198 39.000 0.043 0.000 1.385 172 F HN 1.094 nan 8.300 nan 0.000 0.489 173 G N -0.406 108.549 108.800 0.258 0.000 2.368 173 G HA2 0.491 4.451 3.960 -0.000 0.000 0.293 173 G HA3 0.491 4.451 3.960 -0.000 0.000 0.293 173 G C -2.557 172.434 174.900 0.152 0.000 1.467 173 G CA -0.735 44.472 45.100 0.178 0.000 0.804 173 G HN 0.494 nan 8.290 nan 0.000 0.535 174 V N 1.313 121.313 119.914 0.143 0.000 2.427 174 V HA 0.625 4.745 4.120 -0.000 0.000 0.286 174 V C 0.918 177.069 176.094 0.096 0.000 1.034 174 V CA -0.154 62.219 62.300 0.122 0.000 0.893 174 V CB 1.163 33.072 31.823 0.144 0.000 0.982 174 V HN 1.159 nan 8.190 nan 0.000 0.452 175 S N 2.919 118.664 115.700 0.076 0.000 2.645 175 S HA 0.640 5.110 4.470 -0.000 0.000 0.266 175 S C -0.681 173.951 174.600 0.053 0.000 1.258 175 S CA -0.543 57.693 58.200 0.059 0.000 0.990 175 S CB 1.646 64.876 63.200 0.050 0.000 0.967 175 S HN 0.819 nan 8.310 nan 0.000 0.556 176 D N -0.580 119.846 120.400 0.043 0.000 2.937 176 D HA 0.317 4.957 4.640 -0.000 0.000 0.215 176 D C -0.350 175.967 176.300 0.028 0.000 1.274 176 D CA -0.611 53.410 54.000 0.035 0.000 0.869 176 D CB 0.841 41.664 40.800 0.039 0.000 1.675 176 D HN 0.664 nan 8.370 nan 0.000 0.538 177 I N 2.458 123.042 120.570 0.024 0.000 3.017 177 I HA -0.028 4.142 4.170 -0.000 0.000 0.310 177 I C 1.058 177.186 176.117 0.019 0.000 1.220 177 I CA -0.130 61.185 61.300 0.024 0.000 1.450 177 I CB -0.192 37.820 38.000 0.019 0.000 1.317 177 I HN 0.338 nan 8.210 nan 0.000 0.570 178 L N 5.019 126.262 121.223 0.032 0.000 2.467 178 L HA 0.187 4.527 4.340 -0.000 0.000 0.270 178 L C 1.493 178.344 176.870 -0.032 0.000 1.205 178 L CA -0.883 53.968 54.840 0.019 0.000 0.828 178 L CB 0.690 42.812 42.059 0.105 0.000 1.101 178 L HN 0.668 nan 8.230 nan 0.000 0.479 179 V N -1.064 118.765 119.914 -0.142 0.000 2.568 179 V HA -0.253 3.867 4.120 -0.000 0.000 0.253 179 V C 2.252 178.255 176.094 -0.153 0.000 1.072 179 V CA 1.692 63.890 62.300 -0.170 0.000 1.084 179 V CB -1.485 30.195 31.823 -0.238 0.000 0.676 179 V HN 0.970 nan 8.190 nan 0.000 0.469 180 H N 0.372 119.448 119.070 0.009 0.000 2.422 180 H HA 0.006 4.562 4.556 -0.000 0.000 0.298 180 H C 1.554 176.886 175.328 0.007 0.000 1.098 180 H CA 2.033 58.086 56.048 0.007 0.000 1.315 180 H CB 0.083 29.849 29.762 0.007 0.000 1.382 180 H HN 0.460 nan 8.280 nan 0.000 0.523 181 L N -0.500 120.788 121.223 0.108 0.000 3.069 181 L HA 0.302 4.642 4.340 -0.000 0.000 0.271 181 L C 1.777 178.667 176.870 0.033 0.000 1.201 181 L CA 0.164 55.043 54.840 0.065 0.000 1.015 181 L CB 0.400 42.496 42.059 0.061 0.000 1.371 181 L HN 0.041 nan 8.230 nan 0.000 0.574 182 A N -1.261 121.569 122.820 0.017 0.000 2.259 182 A HA 0.030 4.350 4.320 -0.000 0.000 0.208 182 A C 2.277 179.863 177.584 0.004 0.000 1.201 182 A CA 0.978 53.018 52.037 0.005 0.000 0.824 182 A CB -0.263 18.732 19.000 -0.008 0.000 0.838 182 A HN 0.294 nan 8.150 nan 0.000 0.485 183 S N 0.344 116.050 115.700 0.010 0.000 2.359 183 S HA -0.267 4.203 4.470 -0.000 0.000 0.223 183 S C 1.817 176.422 174.600 0.007 0.000 1.039 183 S CA 2.048 60.254 58.200 0.009 0.000 1.042 183 S CB -0.284 62.925 63.200 0.015 0.000 0.915 183 S HN 0.703 nan 8.310 nan 0.000 0.439 184 E N 0.330 120.534 120.200 0.008 0.000 2.333 184 E HA -0.083 4.267 4.350 -0.000 0.000 0.198 184 E C 1.107 177.707 176.600 0.001 0.000 1.007 184 E CA 0.393 56.796 56.400 0.005 0.000 0.845 184 E CB 0.018 29.721 29.700 0.005 0.000 0.766 184 E HN 0.606 nan 8.360 nan 0.000 0.507 185 Q N 1.122 120.922 119.800 0.001 0.000 2.835 185 Q HA 0.116 4.456 4.340 -0.000 0.000 0.235 185 Q C 0.560 176.559 176.000 -0.000 0.000 1.313 185 Q CA -0.211 55.591 55.803 -0.002 0.000 1.053 185 Q CB 0.152 28.888 28.738 -0.002 0.000 1.443 185 Q HN 0.397 nan 8.270 nan 0.000 0.576 186 L N -0.135 121.088 121.223 0.000 0.000 2.953 186 L HA 0.533 4.873 4.340 -0.000 0.000 0.258 186 L C 0.271 177.142 176.870 0.002 0.000 1.100 186 L CA -0.424 54.417 54.840 0.002 0.000 0.971 186 L CB 0.214 42.275 42.059 0.003 0.000 1.474 186 L HN 0.190 nan 8.230 nan 0.000 0.540 187 E N 3.078 123.278 120.200 -0.000 0.000 2.465 187 E HA 0.068 4.418 4.350 -0.000 0.000 0.260 187 E C -0.505 176.095 176.600 -0.000 0.000 0.980 187 E CA 0.292 56.692 56.400 -0.000 0.000 0.927 187 E CB 0.267 29.965 29.700 -0.003 0.000 0.934 187 E HN 0.105 nan 8.360 nan 0.000 0.459 188 K N 3.503 123.904 120.400 0.003 0.000 5.135 188 K HA -0.276 4.044 4.320 -0.000 0.000 0.556 188 K C 0.529 177.134 176.600 0.008 0.000 1.469 188 K CA 1.067 57.357 56.287 0.005 0.000 1.255 188 K CB -0.313 32.189 32.500 0.003 0.000 1.862 188 K HN 0.759 nan 8.250 nan 0.000 0.289 189 K N 2.291 122.698 120.400 0.013 0.000 2.209 189 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 189 K C 1.953 178.569 176.600 0.026 0.000 1.048 189 K CA 1.400 57.698 56.287 0.019 0.000 0.940 189 K CB -0.040 32.471 32.500 0.018 0.000 0.729 189 K HN 0.606 nan 8.250 nan 0.000 0.451 190 A N 0.260 123.092 122.820 0.021 0.000 1.985 190 A HA -0.154 4.166 4.320 -0.000 0.000 0.223 190 A C 0.692 178.307 177.584 0.052 0.000 1.189 190 A CA 1.979 54.033 52.037 0.028 0.000 0.658 190 A CB -0.228 18.783 19.000 0.019 0.000 0.820 190 A HN 0.282 nan 8.150 nan 0.000 0.464 191 S N -3.025 112.693 115.700 0.030 0.000 2.354 191 S HA 0.367 4.837 4.470 -0.000 0.000 0.306 191 S C -0.345 174.234 174.600 -0.036 0.000 0.900 191 S CA -0.357 57.848 58.200 0.009 0.000 0.921 191 S CB 0.944 64.141 63.200 -0.005 0.000 1.209 191 S HN 0.366 nan 8.310 nan 0.000 0.433 192 K N 2.090 122.467 120.400 -0.039 0.000 2.533 192 K HA 0.503 4.823 4.320 -0.000 0.000 0.202 192 K C -1.043 175.518 176.600 -0.066 0.000 1.096 192 K CA 0.282 56.542 56.287 -0.045 0.000 1.056 192 K CB 1.031 33.520 32.500 -0.018 0.000 0.890 192 K HN 0.361 nan 8.250 nan 0.000 0.552 193 V N 1.842 121.688 119.914 -0.113 0.000 2.555 193 V HA 0.407 4.527 4.120 -0.000 0.000 0.283 193 V C -0.361 175.486 176.094 -0.412 0.000 1.020 193 V CA -0.474 61.738 62.300 -0.147 0.000 0.883 193 V CB 1.451 33.255 31.823 -0.033 0.000 1.030 193 V HN 0.241 nan 8.190 nan 0.000 0.448 194 I N 1.653 121.941 120.570 -0.471 0.000 4.845 194 I HA 0.167 4.336 4.170 -0.000 0.000 0.376 194 I C 1.402 177.223 176.117 -0.493 0.000 1.188 194 I CA 0.084 60.879 61.300 -0.843 0.000 1.390 194 I CB 0.466 38.025 38.000 -0.735 0.000 1.939 194 I HN 0.762 nan 8.210 nan 0.000 0.641 195 E N 1.685 121.725 120.200 -0.268 0.000 2.665 195 E HA -0.055 4.295 4.350 -0.000 0.000 0.272 195 E C 0.453 176.982 176.600 -0.118 0.000 1.429 195 E CA 0.955 57.264 56.400 -0.153 0.000 1.219 195 E CB 0.210 29.856 29.700 -0.090 0.000 0.952 195 E HN 0.202 nan 8.360 nan 0.000 0.556 196 G N 0.187 108.950 108.800 -0.063 0.000 4.658 196 G HA2 0.111 4.071 3.960 -0.000 0.000 0.279 196 G HA3 0.111 4.071 3.960 -0.000 0.000 0.279 196 G C -0.608 174.299 174.900 0.012 0.000 0.997 196 G CA -0.363 44.724 45.100 -0.021 0.000 0.765 196 G HN 0.379 nan 8.290 nan 0.000 0.442 197 E N 1.392 121.604 120.200 0.020 0.000 4.170 197 E HA 0.200 4.550 4.350 -0.000 0.000 0.215 197 E C -1.163 175.531 176.600 0.156 0.000 1.119 197 E CA -0.475 55.970 56.400 0.075 0.000 1.396 197 E CB 0.243 29.913 29.700 -0.050 0.000 1.182 197 E HN 0.470 nan 8.360 nan 0.000 0.438 198 D N -0.198 120.274 120.400 0.119 0.000 2.592 198 D HA 0.564 5.204 4.640 -0.000 0.000 0.259 198 D C 0.242 176.602 176.300 0.099 0.000 1.144 198 D CA -1.304 52.759 54.000 0.105 0.000 1.080 198 D CB 0.886 41.731 40.800 0.075 0.000 1.225 198 D HN -0.049 nan 8.370 nan 0.000 0.619 199 L N 0.821 122.097 121.223 0.089 0.000 2.706 199 L HA -0.107 4.233 4.340 -0.000 0.000 0.666 199 L C -1.414 175.490 176.870 0.057 0.000 1.021 199 L CA -0.266 54.627 54.840 0.090 0.000 1.360 199 L CB -1.734 40.376 42.059 0.085 0.000 1.957 199 L HN 0.805 nan 8.230 nan 0.000 0.920 200 N N 5.354 124.093 118.700 0.065 0.000 2.472 200 N HA 0.453 5.193 4.740 -0.000 0.000 0.277 200 N C 1.124 176.713 175.510 0.133 0.000 1.081 200 N CA -0.218 52.851 53.050 0.032 0.000 0.973 200 N CB 1.083 39.576 38.487 0.010 0.000 1.105 200 N HN 0.789 nan 8.380 nan 0.000 0.470 201 I N -1.182 119.460 120.570 0.120 0.000 3.956 201 I HA 0.329 4.498 4.170 -0.000 0.000 0.333 201 I C -0.127 176.095 176.117 0.175 0.000 1.302 201 I CA -0.401 61.069 61.300 0.284 0.000 1.122 201 I CB -0.194 37.944 38.000 0.230 0.000 1.013 201 I HN 0.482 nan 8.210 nan 0.000 0.405 202 L N -0.783 120.482 121.223 0.069 0.000 2.735 202 L HA 0.607 4.947 4.340 -0.000 0.000 0.258 202 L C -1.669 175.207 176.870 0.010 0.000 0.920 202 L CA -0.721 54.142 54.840 0.037 0.000 0.958 202 L CB 1.384 43.471 42.059 0.046 0.000 1.499 202 L HN -0.031 nan 8.230 nan 0.000 0.441 203 I N 1.759 122.332 120.570 0.005 0.000 3.501 203 I HA 0.913 5.083 4.170 -0.000 0.000 0.297 203 I C 1.655 177.775 176.117 0.005 0.000 1.199 203 I CA 1.088 62.389 61.300 0.002 0.000 0.987 203 I CB 1.725 39.725 38.000 -0.001 0.000 1.365 203 I HN 0.988 nan 8.210 nan 0.000 0.574 204 G N 1.078 109.881 108.800 0.006 0.000 3.318 204 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.519 204 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.519 204 G C 0.583 175.490 174.900 0.012 0.000 0.920 204 G CA 1.049 46.154 45.100 0.009 0.000 0.758 204 G HN 1.177 nan 8.290 nan 0.000 1.160 205 S N -0.644 115.062 115.700 0.010 0.000 3.348 205 S HA -0.227 4.243 4.470 -0.000 0.000 0.366 205 S C 0.294 174.905 174.600 0.019 0.000 0.953 205 S CA 1.040 59.247 58.200 0.012 0.000 1.255 205 S CB -1.233 61.973 63.200 0.009 0.000 0.906 205 S HN 1.296 nan 8.310 nan 0.000 0.495 206 I N 1.191 121.774 120.570 0.022 0.000 2.355 206 I HA 0.618 4.788 4.170 -0.000 0.000 0.288 206 I C -2.291 173.848 176.117 0.036 0.000 0.999 206 I CA -1.745 59.574 61.300 0.032 0.000 1.163 206 I CB 2.008 40.025 38.000 0.029 0.000 1.316 206 I HN 0.086 nan 8.210 nan 0.000 0.454 207 P HA 0.261 nan 4.420 nan 0.000 0.295 207 P C -1.611 175.726 177.300 0.062 0.000 1.074 207 P CA -0.384 62.758 63.100 0.069 0.000 0.668 207 P CB 1.347 33.115 31.700 0.113 0.000 1.696 208 L N 1.390 122.674 121.223 0.103 0.000 2.257 208 L HA 0.432 4.772 4.340 -0.000 0.000 0.290 208 L C 0.369 177.297 176.870 0.096 0.000 1.044 208 L CA -0.040 54.838 54.840 0.064 0.000 0.810 208 L CB -0.296 41.746 42.059 -0.028 0.000 1.193 208 L HN 0.270 nan 8.230 nan 0.000 0.425 209 K N 2.588 123.021 120.400 0.055 0.000 3.185 209 K HA -0.267 4.053 4.320 -0.000 0.000 0.298 209 K C 0.016 176.646 176.600 0.050 0.000 1.178 209 K CA 1.153 57.469 56.287 0.048 0.000 0.882 209 K CB -1.904 30.627 32.500 0.051 0.000 1.218 209 K HN 0.952 nan 8.250 nan 0.000 0.454 210 D N -1.724 118.711 120.400 0.059 0.000 2.701 210 D HA -0.177 4.463 4.640 -0.000 0.000 0.235 210 D C 0.665 176.988 176.300 0.039 0.000 1.155 210 D CA 1.530 55.559 54.000 0.048 0.000 0.649 210 D CB -1.785 39.034 40.800 0.031 0.000 1.050 210 D HN 0.606 nan 8.370 nan 0.000 0.425 211 G N 0.198 109.027 108.800 0.049 0.000 3.574 211 G HA2 0.200 4.160 3.960 -0.000 0.000 0.262 211 G HA3 0.200 4.160 3.960 -0.000 0.000 0.262 211 G C 0.718 175.611 174.900 -0.011 0.000 1.231 211 G CA -0.056 45.057 45.100 0.022 0.000 1.608 211 G HN 0.171 nan 8.290 nan 0.000 0.628 212 E N 0.457 120.654 120.200 -0.005 0.000 3.454 212 E HA -0.281 4.069 4.350 -0.000 0.000 0.262 212 E C 0.341 176.911 176.600 -0.050 0.000 1.466 212 E CA 1.413 57.801 56.400 -0.020 0.000 2.118 212 E CB -0.807 28.880 29.700 -0.023 0.000 2.041 212 E HN 0.741 nan 8.360 nan 0.000 0.490 213 E N 0.495 120.660 120.200 -0.059 0.000 6.890 213 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 213 E C 0.422 176.996 176.600 -0.043 0.000 1.108 213 E CA 0.910 57.260 56.400 -0.084 0.000 1.547 213 E CB -0.354 29.227 29.700 -0.199 0.000 0.935 213 E HN 0.453 nan 8.360 nan 0.000 0.290 214 K N 1.966 122.354 120.400 -0.020 0.000 2.054 214 K HA -0.293 4.027 4.320 -0.000 0.000 0.227 214 K C 0.786 177.394 176.600 0.014 0.000 1.019 214 K CA 2.552 58.839 56.287 0.000 0.000 0.978 214 K CB -0.366 32.137 32.500 0.005 0.000 0.782 214 K HN 0.632 nan 8.250 nan 0.000 0.454 215 Q N 1.303 121.115 119.800 0.020 0.000 3.107 215 Q HA 0.027 4.366 4.340 -0.000 0.000 0.268 215 Q C 0.612 176.654 176.000 0.069 0.000 1.382 215 Q CA 0.105 55.935 55.803 0.045 0.000 0.927 215 Q CB 0.059 28.832 28.738 0.058 0.000 1.755 215 Q HN 0.261 nan 8.270 nan 0.000 0.545 216 K N 0.042 120.478 120.400 0.059 0.000 2.001 216 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 216 K C 1.831 178.490 176.600 0.100 0.000 1.048 216 K CA 1.106 57.446 56.287 0.089 0.000 0.932 216 K CB 0.074 32.610 32.500 0.059 0.000 0.715 216 K HN 0.204 nan 8.250 nan 0.000 0.437 217 V N 2.275 122.225 119.914 0.060 0.000 2.380 217 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 217 V C 2.394 178.515 176.094 0.045 0.000 1.063 217 V CA 1.841 64.166 62.300 0.042 0.000 1.055 217 V CB -0.476 31.359 31.823 0.019 0.000 0.657 217 V HN 0.372 nan 8.190 nan 0.000 0.455 218 K N -0.298 120.135 120.400 0.055 0.000 1.984 218 K HA -0.272 4.048 4.320 -0.000 0.000 0.209 218 K C 2.324 178.982 176.600 0.096 0.000 1.046 218 K CA 2.034 58.356 56.287 0.058 0.000 0.934 218 K CB -0.394 32.144 32.500 0.065 0.000 0.717 218 K HN 0.549 nan 8.250 nan 0.000 0.438 219 H N 0.851 119.939 119.070 0.030 0.000 2.362 219 H HA -0.209 4.347 4.556 -0.000 0.000 0.294 219 H C 1.893 177.243 175.328 0.037 0.000 1.113 219 H CA 2.501 58.570 56.048 0.035 0.000 1.253 219 H CB -0.487 29.292 29.762 0.028 0.000 1.363 219 H HN 0.425 nan 8.280 nan 0.000 0.494 220 N N -0.469 118.229 118.700 -0.004 0.000 2.084 220 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 220 N C 1.928 177.411 175.510 -0.045 0.000 1.030 220 N CA 1.438 54.456 53.050 -0.054 0.000 0.849 220 N CB -0.434 38.060 38.487 0.011 0.000 1.012 220 N HN 0.392 nan 8.380 nan 0.000 0.423 221 I N -0.062 120.509 120.570 0.001 0.000 2.286 221 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 221 I C 2.124 178.263 176.117 0.037 0.000 1.115 221 I CA 0.969 62.287 61.300 0.031 0.000 1.392 221 I CB -0.428 37.602 38.000 0.050 0.000 1.065 221 I HN 0.282 nan 8.210 nan 0.000 0.418 222 M N 0.548 120.162 119.600 0.022 0.000 2.108 222 M HA -0.233 4.247 4.480 -0.000 0.000 0.261 222 M C 2.205 178.499 176.300 -0.011 0.000 1.066 222 M CA 1.784 57.109 55.300 0.041 0.000 1.107 222 M CB -0.751 31.877 32.600 0.047 0.000 1.356 222 M HN 0.144 nan 8.290 nan 0.000 0.406 223 K N 0.314 120.653 120.400 -0.100 0.000 2.057 223 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 223 K C 1.893 178.471 176.600 -0.037 0.000 1.049 223 K CA 1.836 58.059 56.287 -0.106 0.000 0.931 223 K CB -0.658 31.727 32.500 -0.193 0.000 0.714 223 K HN 0.503 nan 8.250 nan 0.000 0.440 224 I N 1.032 121.592 120.570 -0.016 0.000 2.226 224 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 224 I C 2.295 178.442 176.117 0.050 0.000 1.100 224 I CA 0.646 61.954 61.300 0.014 0.000 1.374 224 I CB -0.158 37.860 38.000 0.030 0.000 1.057 224 I HN 0.086 nan 8.210 nan 0.000 0.413 225 L N 0.854 122.129 121.223 0.087 0.000 2.376 225 L HA -0.143 4.197 4.340 -0.000 0.000 0.219 225 L C 1.982 178.942 176.870 0.150 0.000 1.133 225 L CA 1.430 56.370 54.840 0.166 0.000 0.816 225 L CB -0.768 41.391 42.059 0.167 0.000 0.933 225 L HN 0.260 nan 8.230 nan 0.000 0.449 226 N N -0.644 118.094 118.700 0.063 0.000 2.290 226 N HA -0.141 4.599 4.740 -0.000 0.000 0.179 226 N C 1.704 177.224 175.510 0.017 0.000 1.016 226 N CA 1.089 54.160 53.050 0.035 0.000 0.871 226 N CB 0.127 38.615 38.487 0.001 0.000 0.987 226 N HN 0.330 nan 8.380 nan 0.000 0.431 227 E N 0.101 120.297 120.200 -0.006 0.000 2.038 227 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 227 E C 0.163 176.716 176.600 -0.078 0.000 1.000 227 E CA 1.024 57.403 56.400 -0.036 0.000 0.803 227 E CB -0.000 29.677 29.700 -0.038 0.000 0.750 227 E HN 0.378 nan 8.360 nan 0.000 0.448 228 K N 0.035 120.357 120.400 -0.130 0.000 2.168 228 K HA 0.188 4.508 4.320 -0.000 0.000 0.258 228 K C -0.368 176.056 176.600 -0.295 0.000 1.010 228 K CA -0.215 55.845 56.287 -0.378 0.000 0.929 228 K CB 0.542 32.654 32.500 -0.647 0.000 0.998 228 K HN 0.040 nan 8.250 nan 0.000 0.479 229 Y N -0.252 120.028 120.300 -0.032 0.000 2.904 229 Y HA -0.437 4.113 4.550 -0.000 0.000 0.466 229 Y C 0.696 176.567 175.900 -0.049 0.000 1.202 229 Y CA 1.091 59.164 58.100 -0.046 0.000 2.492 229 Y CB -0.771 37.650 38.460 -0.064 0.000 1.237 229 Y HN 0.774 nan 8.280 nan 0.000 0.633 230 D N -0.288 120.199 120.400 0.146 0.000 3.941 230 D HA 0.185 4.825 4.640 -0.000 0.000 0.254 230 D C -0.840 175.459 176.300 -0.001 0.000 1.536 230 D CA 0.514 54.540 54.000 0.043 0.000 0.788 230 D CB -0.835 39.978 40.800 0.022 0.000 1.432 230 D HN 0.608 nan 8.370 nan 0.000 0.733 231 I N -1.379 119.175 120.570 -0.026 0.000 3.223 231 I HA 0.764 4.934 4.170 -0.000 0.000 0.317 231 I C 0.525 176.581 176.117 -0.102 0.000 1.050 231 I CA -0.582 60.643 61.300 -0.125 0.000 1.069 231 I CB 1.540 39.366 38.000 -0.290 0.000 1.406 231 I HN 0.035 nan 8.210 nan 0.000 0.596 232 S N -0.287 115.333 115.700 -0.132 0.000 2.745 232 S HA 0.338 4.808 4.470 -0.000 0.000 0.306 232 S C 0.540 175.110 174.600 -0.050 0.000 1.137 232 S CA -0.692 57.475 58.200 -0.055 0.000 0.900 232 S CB 1.624 64.811 63.200 -0.023 0.000 1.176 232 S HN 0.774 nan 8.310 nan 0.000 0.520 233 E N 0.450 120.691 120.200 0.068 0.000 2.153 233 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 233 E C 1.001 177.733 176.600 0.221 0.000 0.988 233 E CA 0.930 57.454 56.400 0.207 0.000 0.811 233 E CB -0.009 29.798 29.700 0.177 0.000 0.746 233 E HN 0.714 nan 8.360 nan 0.000 0.466 234 E N -0.482 119.768 120.200 0.083 0.000 4.471 234 E HA -0.114 4.236 4.350 -0.000 0.000 0.438 234 E C 0.312 176.895 176.600 -0.029 0.000 1.497 234 E CA 0.413 56.850 56.400 0.060 0.000 2.657 234 E CB 0.406 30.120 29.700 0.024 0.000 1.488 234 E HN -0.060 nan 8.360 nan 0.000 0.743 235 D N -1.679 118.689 120.400 -0.053 0.000 3.177 235 D HA -0.276 4.364 4.640 -0.000 0.000 0.179 235 D C 1.153 177.378 176.300 -0.124 0.000 1.613 235 D CA 2.004 55.923 54.000 -0.136 0.000 2.105 235 D CB -1.518 39.127 40.800 -0.259 0.000 1.351 235 D HN 0.416 nan 8.370 nan 0.000 0.417 236 F N 1.016 120.943 119.950 -0.040 0.000 2.202 236 F HA -0.172 4.354 4.527 -0.000 0.000 0.301 236 F C 2.627 178.400 175.800 -0.044 0.000 1.082 236 F CA 1.153 59.124 58.000 -0.048 0.000 1.313 236 F CB -0.089 38.889 39.000 -0.036 0.000 1.024 236 F HN -0.001 nan 8.300 nan 0.000 0.495 237 V N -0.583 119.417 119.914 0.143 0.000 2.324 237 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 237 V C 1.636 177.746 176.094 0.027 0.000 1.060 237 V CA 2.065 64.404 62.300 0.066 0.000 1.042 237 V CB -0.874 30.973 31.823 0.041 0.000 0.650 237 V HN 0.441 nan 8.190 nan 0.000 0.450 238 S N -0.841 114.863 115.700 0.006 0.000 2.481 238 S HA 0.713 5.183 4.470 -0.000 0.000 0.243 238 S C -0.006 174.576 174.600 -0.030 0.000 1.152 238 S CA 0.053 58.242 58.200 -0.018 0.000 1.168 238 S CB 0.377 63.560 63.200 -0.028 0.000 0.835 238 S HN 0.509 nan 8.310 nan 0.000 0.474 239 A N 0.833 123.650 122.820 -0.006 0.000 2.312 239 A HA 0.862 5.182 4.320 -0.000 0.000 0.310 239 A C -0.425 177.151 177.584 -0.013 0.000 1.139 239 A CA -0.721 51.308 52.037 -0.014 0.000 0.886 239 A CB 1.012 20.040 19.000 0.046 0.000 1.350 239 A HN 0.353 nan 8.150 nan 0.000 0.479 240 E N 0.605 120.791 120.200 -0.024 0.000 2.593 240 E HA 0.451 4.801 4.350 -0.000 0.000 0.232 240 E C -1.091 175.488 176.600 -0.034 0.000 1.026 240 E CA -0.619 55.757 56.400 -0.039 0.000 0.772 240 E CB -0.103 29.567 29.700 -0.049 0.000 1.310 240 E HN 0.530 nan 8.360 nan 0.000 0.413 241 L N 1.413 122.617 121.223 -0.032 0.000 2.653 241 L HA 0.257 4.596 4.340 -0.000 0.000 0.288 241 L C -0.106 176.736 176.870 -0.046 0.000 1.243 241 L CA 0.709 55.528 54.840 -0.036 0.000 0.906 241 L CB 0.026 42.056 42.059 -0.048 0.000 1.154 241 L HN 0.296 nan 8.230 nan 0.000 0.498 242 E N 3.836 124.020 120.200 -0.026 0.000 2.565 242 E HA 0.380 4.730 4.350 -0.000 0.000 0.343 242 E C -1.439 175.171 176.600 0.016 0.000 0.968 242 E CA -0.287 56.108 56.400 -0.007 0.000 0.773 242 E CB 1.308 31.022 29.700 0.023 0.000 1.513 242 E HN 0.552 nan 8.360 nan 0.000 0.384 243 I N 2.162 122.741 120.570 0.015 0.000 2.354 243 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 243 I C -0.201 175.958 176.117 0.070 0.000 0.989 243 I CA -0.821 60.509 61.300 0.049 0.000 1.188 243 I CB 1.770 39.811 38.000 0.068 0.000 1.342 243 I HN 0.113 nan 8.210 nan 0.000 0.457 244 V N 7.867 127.772 119.914 -0.015 0.000 3.049 244 V HA 0.550 4.670 4.120 -0.000 0.000 0.309 244 V C -2.329 173.578 176.094 -0.311 0.000 1.148 244 V CA -1.760 60.373 62.300 -0.278 0.000 0.990 244 V CB 2.946 34.412 31.823 -0.594 0.000 1.039 244 V HN 0.545 nan 8.190 nan 0.000 0.430 245 P HA 0.172 nan 4.420 nan 0.000 0.266 245 P C -0.729 176.421 177.300 -0.249 0.000 1.195 245 P CA 0.189 63.041 63.100 -0.414 0.000 0.768 245 P CB 0.785 32.059 31.700 -0.710 0.000 0.838 246 A N 2.424 125.235 122.820 -0.014 0.000 2.302 246 A HA 0.739 5.059 4.320 -0.000 0.000 0.285 246 A C 0.599 178.288 177.584 0.175 0.000 1.105 246 A CA 0.195 52.277 52.037 0.075 0.000 0.816 246 A CB -0.063 19.005 19.000 0.113 0.000 1.067 246 A HN 0.885 nan 8.150 nan 0.000 0.489 247 G N 0.612 109.508 108.800 0.160 0.000 2.640 247 G HA2 0.089 4.049 3.960 -0.000 0.000 0.686 247 G HA3 0.089 4.049 3.960 -0.000 0.000 0.686 247 G C -0.826 174.202 174.900 0.213 0.000 1.229 247 G CA -0.593 44.652 45.100 0.241 0.000 0.796 247 G HN 0.873 nan 8.290 nan 0.000 0.654 248 K N 0.751 121.246 120.400 0.158 0.000 2.168 248 K HA 0.686 5.006 4.320 -0.000 0.000 0.258 248 K C 0.956 177.643 176.600 0.145 0.000 1.010 248 K CA 0.064 56.383 56.287 0.053 0.000 0.929 248 K CB 1.129 33.612 32.500 -0.027 0.000 0.998 248 K HN 1.194 nan 8.250 nan 0.000 0.479 249 A N 2.268 125.078 122.820 -0.018 0.000 2.406 249 A HA 0.192 4.512 4.320 -0.000 0.000 0.243 249 A C -0.029 177.723 177.584 0.280 0.000 1.082 249 A CA 0.033 52.155 52.037 0.141 0.000 0.786 249 A CB 0.306 19.284 19.000 -0.038 0.000 1.029 249 A HN 0.604 nan 8.150 nan 0.000 0.495 250 R N 0.143 120.966 120.500 0.538 0.000 2.905 250 R HA 0.344 4.684 4.340 -0.000 0.000 0.260 250 R C -1.486 175.091 176.300 0.462 0.000 1.086 250 R CA -0.934 55.533 56.100 0.611 0.000 0.978 250 R CB 0.850 31.322 30.300 0.287 0.000 1.215 250 R HN 0.755 nan 8.270 nan 0.000 0.480 251 D N 1.280 121.797 120.400 0.195 0.000 2.348 251 D HA 0.111 4.751 4.640 -0.000 0.000 0.253 251 D C -0.831 175.538 176.300 0.114 0.000 1.161 251 D CA 0.402 54.441 54.000 0.064 0.000 0.876 251 D CB 0.504 41.266 40.800 -0.063 0.000 1.160 251 D HN 0.235 nan 8.370 nan 0.000 0.459 252 Y N 1.432 121.759 120.300 0.045 0.000 2.331 252 Y HA 0.450 4.999 4.550 -0.000 0.000 0.338 252 Y C 0.470 176.367 175.900 -0.005 0.000 0.992 252 Y CA 0.214 58.323 58.100 0.016 0.000 1.121 252 Y CB 1.192 39.685 38.460 0.055 0.000 1.184 252 Y HN 0.605 nan 8.280 nan 0.000 0.469 253 G N 4.178 112.602 108.800 -0.626 0.000 2.697 253 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.686 253 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.686 253 G C -0.390 174.374 174.900 -0.227 0.000 1.179 253 G CA -0.555 44.312 45.100 -0.389 0.000 0.765 253 G HN 0.574 nan 8.290 nan 0.000 0.649 254 F N 0.838 120.691 119.950 -0.162 0.000 2.333 254 F HA 0.041 4.568 4.527 -0.000 0.000 0.300 254 F C 2.352 178.089 175.800 -0.104 0.000 1.083 254 F CA 2.023 59.950 58.000 -0.122 0.000 1.395 254 F CB 0.151 39.089 39.000 -0.102 0.000 1.056 254 F HN 0.587 nan 8.300 nan 0.000 0.529 255 D N -1.464 118.981 120.400 0.075 0.000 2.424 255 D HA 0.052 4.692 4.640 -0.000 0.000 0.220 255 D C 0.535 176.813 176.300 -0.036 0.000 1.150 255 D CA -0.238 53.754 54.000 -0.013 0.000 0.831 255 D CB -0.575 40.175 40.800 -0.085 0.000 0.981 255 D HN 0.093 nan 8.370 nan 0.000 0.500 256 R N 0.122 120.616 120.500 -0.011 0.000 3.591 256 R HA -0.203 4.137 4.340 -0.000 0.000 0.268 256 R C 0.816 177.158 176.300 0.069 0.000 1.102 256 R CA 0.907 57.010 56.100 0.006 0.000 0.732 256 R CB -2.371 27.915 30.300 -0.023 0.000 1.117 256 R HN 0.482 nan 8.270 nan 0.000 0.472 257 S N -1.468 114.281 115.700 0.082 0.000 2.496 257 S HA 0.078 4.548 4.470 -0.000 0.000 0.224 257 S C 0.893 175.707 174.600 0.355 0.000 0.996 257 S CA 0.217 58.535 58.200 0.196 0.000 0.927 257 S CB 0.317 63.514 63.200 -0.004 0.000 0.774 257 S HN 0.269 nan 8.310 nan 0.000 0.524 258 M N 0.699 120.473 119.600 0.290 0.000 2.819 258 M HA 0.628 5.108 4.480 -0.000 0.000 0.300 258 M C -1.435 175.040 176.300 0.292 0.000 1.237 258 M CA -0.793 54.693 55.300 0.310 0.000 0.813 258 M CB 2.405 35.203 32.600 0.331 0.000 1.755 258 M HN -0.133 nan 8.290 nan 0.000 0.484 259 V N 1.155 121.226 119.914 0.263 0.000 2.577 259 V HA 0.513 4.633 4.120 -0.000 0.000 0.303 259 V C -1.033 175.204 176.094 0.239 0.000 1.042 259 V CA -0.612 61.858 62.300 0.283 0.000 0.872 259 V CB 1.812 33.806 31.823 0.286 0.000 0.998 259 V HN 0.880 nan 8.190 nan 0.000 0.423 260 M N 4.065 123.848 119.600 0.306 0.000 2.205 260 M HA 0.816 5.295 4.480 -0.000 0.000 0.344 260 M C -0.011 176.551 176.300 0.438 0.000 1.085 260 M CA 0.116 55.588 55.300 0.285 0.000 1.001 260 M CB 1.345 34.122 32.600 0.294 0.000 1.626 260 M HN 0.920 nan 8.290 nan 0.000 0.442 261 G N 2.893 111.915 108.800 0.370 0.000 2.547 261 G HA2 0.269 4.229 3.960 -0.000 0.000 0.291 261 G HA3 0.269 4.229 3.960 -0.000 0.000 0.291 261 G C -2.642 172.226 174.900 -0.053 0.000 1.471 261 G CA -0.714 44.519 45.100 0.222 0.000 0.798 261 G HN 0.706 nan 8.290 nan 0.000 0.504 262 Y N 0.518 120.559 120.300 -0.431 0.000 2.301 262 Y HA 0.454 5.004 4.550 -0.000 0.000 0.328 262 Y C 1.388 177.164 175.900 -0.207 0.000 1.242 262 Y CA 1.384 59.235 58.100 -0.415 0.000 1.323 262 Y CB 1.543 39.657 38.460 -0.576 0.000 1.266 262 Y HN 1.893 nan 8.280 nan 0.000 0.527 263 G N 3.420 111.567 108.800 -1.088 0.000 2.234 263 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 263 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 263 G C 1.102 175.808 174.900 -0.324 0.000 0.987 263 G CA 0.580 45.224 45.100 -0.760 0.000 0.625 263 G HN 0.647 nan 8.290 nan 0.000 0.532 264 Q N 0.438 120.108 119.800 -0.218 0.000 2.182 264 Q HA -0.196 4.144 4.340 -0.000 0.000 0.213 264 Q C 1.083 177.033 176.000 -0.084 0.000 1.000 264 Q CA 1.531 57.273 55.803 -0.100 0.000 0.889 264 Q CB -0.413 28.297 28.738 -0.046 0.000 0.932 264 Q HN 0.733 nan 8.270 nan 0.000 0.415 265 D N 1.008 121.361 120.400 -0.077 0.000 2.455 265 D HA -0.096 4.543 4.640 -0.000 0.000 0.265 265 D C 0.395 176.641 176.300 -0.090 0.000 1.284 265 D CA 0.837 54.831 54.000 -0.010 0.000 0.944 265 D CB 0.211 41.085 40.800 0.123 0.000 1.121 265 D HN 0.195 nan 8.370 nan 0.000 0.525 266 D N 2.355 122.679 120.400 -0.127 0.000 2.463 266 D HA -0.321 4.319 4.640 -0.000 0.000 0.165 266 D C 1.444 177.609 176.300 -0.225 0.000 1.471 266 D CA 1.943 55.783 54.000 -0.267 0.000 1.333 266 D CB -0.739 39.602 40.800 -0.765 0.000 1.227 266 D HN 0.570 nan 8.370 nan 0.000 0.427 267 R N 0.452 120.839 120.500 -0.188 0.000 2.193 267 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 267 R C 2.557 178.846 176.300 -0.020 0.000 1.110 267 R CA 1.428 57.459 56.100 -0.115 0.000 0.988 267 R CB -0.323 29.903 30.300 -0.124 0.000 0.871 267 R HN 0.595 nan 8.270 nan 0.000 0.458 268 I N -0.566 119.997 120.570 -0.012 0.000 2.406 268 I HA -0.274 3.896 4.170 -0.000 0.000 0.249 268 I C 1.620 177.806 176.117 0.116 0.000 1.122 268 I CA 1.013 62.350 61.300 0.061 0.000 1.431 268 I CB 0.037 38.057 38.000 0.035 0.000 1.087 268 I HN 0.311 nan 8.210 nan 0.000 0.424 269 C N 1.012 120.351 119.300 0.065 0.000 2.466 269 C HA 0.018 4.478 4.460 -0.000 0.000 0.278 269 C C 3.059 178.143 174.990 0.156 0.000 1.288 269 C CA 0.804 59.904 59.018 0.136 0.000 1.722 269 C CB -1.272 26.517 27.740 0.082 0.000 2.017 269 C HN 0.661 nan 8.230 nan 0.000 0.488 270 A N -1.005 121.847 122.820 0.052 0.000 2.024 270 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 270 A C 1.910 179.560 177.584 0.111 0.000 1.164 270 A CA 1.680 53.737 52.037 0.033 0.000 0.643 270 A CB -0.703 18.273 19.000 -0.040 0.000 0.806 270 A HN 0.696 nan 8.150 nan 0.000 0.451 271 Y N 1.186 121.520 120.300 0.057 0.000 2.177 271 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 271 Y C 2.987 179.020 175.900 0.221 0.000 1.117 271 Y CA 2.300 60.466 58.100 0.110 0.000 1.114 271 Y CB -0.712 37.786 38.460 0.063 0.000 1.017 271 Y HN 0.421 nan 8.280 nan 0.000 0.505 272 T N -1.620 113.067 114.554 0.222 0.000 2.699 272 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 272 T C 2.106 176.945 174.700 0.233 0.000 1.036 272 T CA 1.971 64.165 62.100 0.157 0.000 1.147 272 T CB -1.268 67.652 68.868 0.088 0.000 0.862 272 T HN 0.465 nan 8.240 nan 0.000 0.446 273 S N 1.119 117.036 115.700 0.361 0.000 2.399 273 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 273 S C 1.720 176.384 174.600 0.107 0.000 1.022 273 S CA 0.902 59.239 58.200 0.227 0.000 0.983 273 S CB -1.048 62.130 63.200 -0.037 0.000 0.803 273 S HN 0.506 nan 8.310 nan 0.000 0.480 274 F N 2.749 122.632 119.950 -0.112 0.000 2.039 274 F HA 0.018 4.545 4.527 -0.000 0.000 0.294 274 F C 2.477 178.167 175.800 -0.184 0.000 1.130 274 F CA 1.837 59.725 58.000 -0.187 0.000 1.189 274 F CB -0.669 38.155 39.000 -0.293 0.000 0.983 274 F HN 0.157 nan 8.300 nan 0.000 0.471 275 E N 0.390 120.431 120.200 -0.265 0.000 2.070 275 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 275 E C 2.334 178.836 176.600 -0.163 0.000 1.004 275 E CA 1.194 57.425 56.400 -0.283 0.000 0.805 275 E CB -0.584 29.024 29.700 -0.153 0.000 0.744 275 E HN 0.518 nan 8.360 nan 0.000 0.451 276 A N 1.423 124.216 122.820 -0.045 0.000 1.873 276 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 276 A C 2.180 179.753 177.584 -0.019 0.000 1.193 276 A CA 2.134 54.185 52.037 0.024 0.000 0.629 276 A CB -0.563 18.529 19.000 0.152 0.000 0.826 276 A HN 0.258 nan 8.150 nan 0.000 0.447 277 M N -0.428 119.139 119.600 -0.055 0.000 2.159 277 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 277 M C 1.917 178.154 176.300 -0.104 0.000 1.063 277 M CA 1.763 57.027 55.300 -0.061 0.000 1.110 277 M CB -0.611 31.949 32.600 -0.067 0.000 1.374 277 M HN 0.446 nan 8.290 nan 0.000 0.411 278 L N 0.432 121.484 121.223 -0.285 0.000 1.976 278 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 278 L C 1.726 178.545 176.870 -0.086 0.000 1.071 278 L CA 2.026 56.697 54.840 -0.283 0.000 0.746 278 L CB -0.643 41.045 42.059 -0.617 0.000 0.890 278 L HN 0.578 nan 8.230 nan 0.000 0.432 279 E N -0.354 119.797 120.200 -0.081 0.000 2.301 279 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 279 E C 0.228 176.831 176.600 0.004 0.000 1.171 279 E CA -0.189 56.201 56.400 -0.016 0.000 1.142 279 E CB -0.106 29.592 29.700 -0.002 0.000 1.218 279 E HN 0.244 nan 8.360 nan 0.000 0.448 280 M N 3.274 122.879 119.600 0.009 0.000 2.080 280 M HA 0.197 4.677 4.480 -0.000 0.000 0.350 280 M C -0.750 175.561 176.300 0.019 0.000 1.143 280 M CA -0.293 55.018 55.300 0.019 0.000 1.064 280 M CB 0.820 33.435 32.600 0.025 0.000 1.429 280 M HN 0.153 nan 8.290 nan 0.000 0.418 281 K N 2.905 123.313 120.400 0.012 0.000 2.221 281 K HA 0.420 4.740 4.320 -0.000 0.000 0.243 281 K C -0.029 176.570 176.600 -0.001 0.000 0.968 281 K CA -0.791 55.499 56.287 0.005 0.000 0.846 281 K CB 1.269 33.773 32.500 0.006 0.000 1.141 281 K HN 0.638 nan 8.250 nan 0.000 0.434 282 N N 0.372 119.067 118.700 -0.008 0.000 2.522 282 N HA -0.191 4.549 4.740 -0.000 0.000 0.281 282 N C -1.692 173.808 175.510 -0.017 0.000 1.267 282 N CA 0.744 53.786 53.050 -0.013 0.000 0.675 282 N CB -0.699 37.783 38.487 -0.009 0.000 0.890 282 N HN 0.852 nan 8.380 nan 0.000 0.542 283 A N 3.144 125.951 122.820 -0.022 0.000 2.292 283 A HA 0.419 4.739 4.320 -0.000 0.000 0.319 283 A C 1.125 178.682 177.584 -0.044 0.000 1.206 283 A CA -0.568 51.450 52.037 -0.031 0.000 0.835 283 A CB 1.232 20.217 19.000 -0.025 0.000 1.164 283 A HN 0.527 nan 8.150 nan 0.000 0.505 284 K N 1.160 121.526 120.400 -0.056 0.000 2.044 284 K HA 0.063 4.383 4.320 -0.000 0.000 0.204 284 K C 0.331 176.879 176.600 -0.086 0.000 1.045 284 K CA 1.198 57.446 56.287 -0.064 0.000 0.951 284 K CB 0.014 32.476 32.500 -0.064 0.000 0.738 284 K HN 0.687 nan 8.250 nan 0.000 0.443 285 K N 1.365 121.702 120.400 -0.105 0.000 2.323 285 K HA 0.171 4.491 4.320 -0.000 0.000 0.259 285 K C -1.185 175.332 176.600 -0.139 0.000 0.947 285 K CA -0.230 55.970 56.287 -0.144 0.000 0.819 285 K CB 1.438 33.841 32.500 -0.162 0.000 1.109 285 K HN -0.125 nan 8.250 nan 0.000 0.429 286 T N 3.323 117.772 114.554 -0.176 0.000 2.800 286 T HA -0.040 4.310 4.350 -0.000 0.000 0.283 286 T C 0.302 174.975 174.700 -0.045 0.000 0.999 286 T CA -0.053 61.976 62.100 -0.118 0.000 1.176 286 T CB -0.956 67.801 68.868 -0.185 0.000 0.973 286 T HN 0.656 nan 8.240 nan 0.000 0.519 287 C N 4.258 123.584 119.300 0.042 0.000 2.493 287 C HA 0.921 5.381 4.460 -0.000 0.000 0.326 287 C C -0.138 174.898 174.990 0.077 0.000 1.200 287 C CA -1.443 57.621 59.018 0.076 0.000 1.739 287 C CB 0.038 27.791 27.740 0.023 0.000 2.300 287 C HN 0.971 nan 8.230 nan 0.000 0.500 288 I N -0.751 119.839 120.570 0.033 0.000 2.769 288 I HA 0.686 4.856 4.170 -0.000 0.000 0.298 288 I C -0.628 175.437 176.117 -0.086 0.000 1.128 288 I CA -0.383 60.835 61.300 -0.138 0.000 1.031 288 I CB 2.275 39.979 38.000 -0.494 0.000 1.235 288 I HN 0.618 nan 8.210 nan 0.000 0.423 289 T N 6.180 120.679 114.554 -0.091 0.000 2.779 289 T HA 0.647 4.997 4.350 -0.000 0.000 0.280 289 T C -0.212 174.470 174.700 -0.031 0.000 0.987 289 T CA -0.276 61.797 62.100 -0.045 0.000 0.966 289 T CB 1.028 69.891 68.868 -0.008 0.000 0.933 289 T HN 0.386 nan 8.240 nan 0.000 0.442 290 I N 3.913 124.465 120.570 -0.031 0.000 2.441 290 I HA 0.523 4.693 4.170 -0.000 0.000 0.295 290 I C -0.648 175.461 176.117 -0.014 0.000 0.994 290 I CA -0.954 60.344 61.300 -0.004 0.000 1.144 290 I CB 1.677 39.660 38.000 -0.029 0.000 1.314 290 I HN 0.330 nan 8.210 nan 0.000 0.445 291 L N 7.114 128.342 121.223 0.008 0.000 2.485 291 L HA 0.490 4.830 4.340 -0.000 0.000 0.260 291 L C -0.315 176.565 176.870 0.016 0.000 0.998 291 L CA -0.619 54.219 54.840 -0.002 0.000 0.883 291 L CB 1.461 43.510 42.059 -0.018 0.000 1.196 291 L HN 0.447 nan 8.230 nan 0.000 0.443 292 V N -1.502 118.428 119.914 0.026 0.000 3.284 292 V HA 0.751 4.871 4.120 -0.000 0.000 0.309 292 V C -0.665 175.468 176.094 0.065 0.000 1.190 292 V CA -0.492 61.830 62.300 0.038 0.000 1.038 292 V CB 2.182 34.019 31.823 0.024 0.000 1.198 292 V HN 0.695 nan 8.190 nan 0.000 0.465 293 D N -1.522 118.910 120.400 0.054 0.000 2.846 293 D HA 0.337 4.977 4.640 -0.000 0.000 0.273 293 D C -0.170 176.156 176.300 0.043 0.000 1.145 293 D CA -0.439 53.604 54.000 0.072 0.000 1.091 293 D CB 1.184 42.018 40.800 0.057 0.000 1.364 293 D HN 0.487 nan 8.370 nan 0.000 0.613 294 K N -0.650 119.796 120.400 0.077 0.000 3.426 294 K HA -0.202 4.118 4.320 -0.000 0.000 0.315 294 K C 1.113 177.692 176.600 -0.035 0.000 1.293 294 K CA 1.261 57.594 56.287 0.077 0.000 0.955 294 K CB -1.436 31.091 32.500 0.044 0.000 1.238 294 K HN 0.701 nan 8.250 nan 0.000 0.441 295 E N 1.650 121.773 120.200 -0.129 0.000 2.047 295 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 295 E C 1.092 177.510 176.600 -0.303 0.000 0.987 295 E CA 1.192 57.436 56.400 -0.261 0.000 0.799 295 E CB 0.199 29.600 29.700 -0.499 0.000 0.752 295 E HN 0.340 nan 8.360 nan 0.000 0.449 296 E N 0.315 120.280 120.200 -0.390 0.000 2.401 296 E HA -0.084 4.266 4.350 -0.000 0.000 0.199 296 E C 1.626 177.992 176.600 -0.392 0.000 1.023 296 E CA 0.315 56.486 56.400 -0.381 0.000 0.859 296 E CB 0.224 29.645 29.700 -0.463 0.000 0.780 296 E HN 0.116 nan 8.360 nan 0.000 0.523 297 V N -1.048 118.678 119.914 -0.312 0.000 3.528 297 V HA 0.255 4.375 4.120 -0.000 0.000 0.294 297 V C 1.102 177.128 176.094 -0.113 0.000 1.404 297 V CA 0.995 63.147 62.300 -0.246 0.000 1.065 297 V CB 0.728 32.488 31.823 -0.106 0.000 0.904 297 V HN 0.373 nan 8.190 nan 0.000 0.435 298 G N -0.700 108.042 108.800 -0.096 0.000 2.551 298 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.186 298 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.186 298 G C 0.439 175.315 174.900 -0.040 0.000 1.002 298 G CA 0.213 45.282 45.100 -0.051 0.000 0.723 298 G HN 0.899 nan 8.290 nan 0.000 0.481 299 S N -0.635 115.033 115.700 -0.053 0.000 3.695 299 S HA -0.219 4.251 4.470 -0.000 0.000 0.310 299 S C 0.805 175.383 174.600 -0.035 0.000 1.166 299 S CA 1.124 59.292 58.200 -0.054 0.000 0.882 299 S CB -2.371 60.778 63.200 -0.084 0.000 0.949 299 S HN 2.089 nan 8.310 nan 0.000 0.540 300 I N 0.161 120.720 120.570 -0.018 0.000 3.543 300 I HA 0.615 4.785 4.170 -0.000 0.000 0.262 300 I C 1.500 177.611 176.117 -0.009 0.000 1.301 300 I CA 0.186 61.479 61.300 -0.012 0.000 1.242 300 I CB -0.524 37.473 38.000 -0.006 0.000 1.402 300 I HN 0.201 nan 8.210 nan 0.000 0.671 301 G N -0.003 108.794 108.800 -0.006 0.000 2.590 301 G HA2 0.408 4.368 3.960 -0.000 0.000 0.276 301 G HA3 0.408 4.368 3.960 -0.000 0.000 0.276 301 G C 0.733 175.637 174.900 0.007 0.000 1.337 301 G CA 0.792 45.893 45.100 0.002 0.000 1.030 301 G HN 1.932 nan 8.290 nan 0.000 0.534 302 A N -2.574 120.256 122.820 0.016 0.000 1.475 302 A HA -0.228 4.092 4.320 -0.000 0.000 0.222 302 A C 1.510 179.110 177.584 0.026 0.000 0.487 302 A CA 2.749 54.798 52.037 0.019 0.000 1.107 302 A CB -1.999 17.006 19.000 0.007 0.000 1.460 302 A HN 2.182 nan 8.150 nan 0.000 0.719 303 T N -3.702 110.864 114.554 0.020 0.000 3.604 303 T HA 0.608 4.958 4.350 -0.000 0.000 0.305 303 T C 0.836 175.549 174.700 0.022 0.000 0.978 303 T CA 0.877 62.993 62.100 0.026 0.000 0.999 303 T CB 0.294 69.172 68.868 0.018 0.000 1.204 303 T HN 1.988 nan 8.240 nan 0.000 0.476 304 G N 1.164 109.972 108.800 0.013 0.000 2.917 304 G HA2 0.260 4.220 3.960 -0.000 0.000 0.202 304 G HA3 0.260 4.220 3.960 -0.000 0.000 0.202 304 G C 0.736 175.618 174.900 -0.030 0.000 1.302 304 G CA 0.060 45.155 45.100 -0.008 0.000 0.685 304 G HN 0.358 nan 8.290 nan 0.000 0.914 305 M N 1.992 121.573 119.600 -0.033 0.000 2.371 305 M HA 0.273 4.753 4.480 -0.000 0.000 0.246 305 M C 0.843 177.136 176.300 -0.011 0.000 1.103 305 M CA -0.024 55.243 55.300 -0.055 0.000 1.010 305 M CB 0.158 32.718 32.600 -0.067 0.000 1.457 305 M HN 0.329 nan 8.290 nan 0.000 0.486 306 Q N 0.090 119.904 119.800 0.024 0.000 2.861 306 Q HA 0.014 4.354 4.340 -0.000 0.000 0.240 306 Q C 0.567 176.639 176.000 0.120 0.000 1.162 306 Q CA 0.633 56.473 55.803 0.062 0.000 1.078 306 Q CB -0.396 28.386 28.738 0.072 0.000 1.349 306 Q HN 0.114 nan 8.270 nan 0.000 0.595 307 S N -0.920 114.876 115.700 0.159 0.000 2.556 307 S HA 0.021 4.490 4.470 -0.000 0.000 0.216 307 S C 1.121 175.895 174.600 0.290 0.000 0.970 307 S CA -0.198 58.165 58.200 0.273 0.000 0.912 307 S CB 0.041 63.411 63.200 0.284 0.000 0.790 307 S HN 0.518 nan 8.310 nan 0.000 0.504 308 K N 1.593 122.121 120.400 0.213 0.000 2.189 308 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 308 K C 1.511 178.256 176.600 0.241 0.000 1.046 308 K CA 1.480 57.880 56.287 0.188 0.000 0.928 308 K CB -0.368 32.227 32.500 0.157 0.000 0.720 308 K HN 0.501 nan 8.250 nan 0.000 0.458 309 F N -0.052 119.984 119.950 0.143 0.000 2.220 309 F HA -0.045 4.482 4.527 -0.000 0.000 0.290 309 F C 2.034 177.931 175.800 0.161 0.000 1.080 309 F CA 0.582 58.664 58.000 0.137 0.000 1.318 309 F CB -0.587 38.473 39.000 0.100 0.000 1.063 309 F HN -0.025 nan 8.300 nan 0.000 0.498 310 F N 2.558 122.655 119.950 0.246 0.000 2.000 310 F HA -0.199 4.328 4.527 -0.000 0.000 0.296 310 F C 1.784 177.549 175.800 -0.058 0.000 1.159 310 F CA 1.970 60.020 58.000 0.085 0.000 1.183 310 F CB -1.214 37.932 39.000 0.244 0.000 0.959 310 F HN 0.229 nan 8.300 nan 0.000 0.490 311 E N 0.270 120.490 120.200 0.033 0.000 2.614 311 E HA 0.040 4.390 4.350 -0.000 0.000 0.321 311 E C 0.424 176.970 176.600 -0.089 0.000 1.354 311 E CA 0.283 56.614 56.400 -0.114 0.000 1.469 311 E CB -0.732 28.985 29.700 0.028 0.000 1.197 311 E HN 0.500 nan 8.360 nan 0.000 0.497 312 N N 0.551 119.150 118.700 -0.168 0.000 2.223 312 N HA -0.077 4.663 4.740 -0.000 0.000 0.309 312 N C 0.842 176.229 175.510 -0.204 0.000 0.844 312 N CA 0.662 53.634 53.050 -0.131 0.000 0.672 312 N CB 0.005 38.483 38.487 -0.015 0.000 2.157 312 N HN 0.183 nan 8.380 nan 0.000 0.984 313 T N 0.959 115.341 114.554 -0.286 0.000 2.915 313 T HA 0.019 4.369 4.350 -0.000 0.000 0.269 313 T C 1.886 176.461 174.700 -0.210 0.000 1.071 313 T CA 1.358 63.313 62.100 -0.241 0.000 1.132 313 T CB 0.175 68.711 68.868 -0.553 0.000 0.878 313 T HN 0.030 nan 8.240 nan 0.000 0.479 314 V N 1.653 121.402 119.914 -0.275 0.000 2.273 314 V HA -0.020 4.100 4.120 -0.000 0.000 0.242 314 V C 2.909 178.895 176.094 -0.180 0.000 1.035 314 V CA 1.420 63.583 62.300 -0.228 0.000 1.013 314 V CB -1.252 30.387 31.823 -0.306 0.000 0.652 314 V HN 0.470 nan 8.190 nan 0.000 0.452 315 A N -0.579 122.131 122.820 -0.183 0.000 2.139 315 A HA -0.312 4.008 4.320 -0.000 0.000 0.221 315 A C 2.085 179.561 177.584 -0.181 0.000 1.159 315 A CA 2.130 54.075 52.037 -0.153 0.000 0.662 315 A CB -0.510 18.411 19.000 -0.132 0.000 0.796 315 A HN 0.644 nan 8.150 nan 0.000 0.463 316 D N -0.879 119.379 120.400 -0.236 0.000 2.323 316 D HA 0.051 4.691 4.640 -0.000 0.000 0.218 316 D C 1.779 177.973 176.300 -0.176 0.000 0.973 316 D CA 0.325 54.147 54.000 -0.298 0.000 0.890 316 D CB 0.067 40.506 40.800 -0.601 0.000 1.011 316 D HN 0.442 nan 8.370 nan 0.000 0.499 317 I N 1.272 121.774 120.570 -0.113 0.000 2.567 317 I HA -0.210 3.959 4.170 -0.000 0.000 0.257 317 I C 2.574 178.656 176.117 -0.060 0.000 1.184 317 I CA 0.420 61.694 61.300 -0.043 0.000 1.451 317 I CB -0.114 37.881 38.000 -0.010 0.000 1.089 317 I HN 0.114 nan 8.210 nan 0.000 0.441 318 M N -0.002 119.547 119.600 -0.085 0.000 2.149 318 M HA -0.144 4.335 4.480 -0.000 0.000 0.261 318 M C 1.201 177.460 176.300 -0.068 0.000 1.064 318 M CA 1.476 56.731 55.300 -0.074 0.000 1.102 318 M CB 0.126 32.677 32.600 -0.082 0.000 1.369 318 M HN 0.080 nan 8.290 nan 0.000 0.408 326 E N -0.060 120.120 120.200 -0.034 0.000 2.872 326 E HA 0.198 4.548 4.350 -0.000 0.000 0.221 326 E C 0.267 176.846 176.600 -0.035 0.000 1.119 326 E CA -0.483 55.895 56.400 -0.037 0.000 1.048 326 E CB 0.484 30.162 29.700 -0.036 0.000 2.574 326 E HN -0.075 nan 8.360 nan 0.000 0.568 327 L N 3.206 124.412 121.223 -0.029 0.000 2.685 327 L HA -0.188 4.152 4.340 -0.000 0.000 0.305 327 L C 1.575 178.437 176.870 -0.013 0.000 1.258 327 L CA 0.788 55.616 54.840 -0.020 0.000 0.876 327 L CB -0.014 42.036 42.059 -0.016 0.000 1.124 327 L HN 0.494 nan 8.230 nan 0.000 0.507 328 K N 3.143 123.539 120.400 -0.005 0.000 2.037 328 K HA -0.324 3.996 4.320 -0.000 0.000 0.229 328 K C 1.665 178.283 176.600 0.030 0.000 1.040 328 K CA 2.811 59.106 56.287 0.012 0.000 0.981 328 K CB -0.600 31.925 32.500 0.042 0.000 0.749 328 K HN 0.750 nan 8.250 nan 0.000 0.451 329 L N -4.137 117.107 121.223 0.036 0.000 4.252 329 L HA -0.432 3.907 4.340 -0.000 0.000 0.370 329 L C 0.885 177.806 176.870 0.086 0.000 0.743 329 L CA 3.259 58.130 54.840 0.053 0.000 2.767 329 L CB -1.032 41.063 42.059 0.061 0.000 0.809 329 L HN 0.355 nan 8.230 nan 0.000 0.696 330 R N -1.450 119.111 120.500 0.102 0.000 1.384 330 R HA -0.318 4.022 4.340 -0.000 0.000 0.053 330 R C 1.626 178.031 176.300 0.175 0.000 0.951 330 R CA 2.440 58.623 56.100 0.138 0.000 1.970 330 R CB -2.171 28.200 30.300 0.117 0.000 0.294 330 R HN 0.639 nan 8.270 nan 0.000 0.723 331 K N 1.042 121.547 120.400 0.176 0.000 2.184 331 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 331 K C 2.040 178.798 176.600 0.264 0.000 1.048 331 K CA 2.421 58.851 56.287 0.240 0.000 0.931 331 K CB -0.715 31.933 32.500 0.248 0.000 0.718 331 K HN 0.575 nan 8.250 nan 0.000 0.465 332 A N 0.535 123.505 122.820 0.249 0.000 1.881 332 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 332 A C 2.183 179.980 177.584 0.356 0.000 1.215 332 A CA 2.224 54.453 52.037 0.319 0.000 0.648 332 A CB -0.835 18.362 19.000 0.328 0.000 0.832 332 A HN 0.268 nan 8.150 nan 0.000 0.455 333 L N -3.104 118.230 121.223 0.186 0.000 2.068 333 L HA -0.094 4.246 4.340 -0.000 0.000 0.204 333 L C 2.569 179.547 176.870 0.181 0.000 1.076 333 L CA 1.415 56.301 54.840 0.076 0.000 0.753 333 L CB -0.730 41.225 42.059 -0.173 0.000 0.910 333 L HN 0.531 nan 8.230 nan 0.000 0.439 334 Y N 1.483 121.855 120.300 0.120 0.000 2.241 334 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 334 Y C 1.913 177.865 175.900 0.087 0.000 1.166 334 Y CA 1.526 59.698 58.100 0.119 0.000 1.203 334 Y CB -0.189 38.340 38.460 0.115 0.000 0.977 334 Y HN 0.229 nan 8.280 nan 0.000 0.529 335 N N 0.294 119.070 118.700 0.126 0.000 2.295 335 N HA 0.075 4.815 4.740 -0.000 0.000 0.221 335 N C -0.418 175.102 175.510 0.016 0.000 1.129 335 N CA 0.286 53.346 53.050 0.016 0.000 0.836 335 N CB 0.279 38.801 38.487 0.058 0.000 1.040 335 N HN 0.098 nan 8.380 nan 0.000 0.494 336 S N 0.356 116.086 115.700 0.050 0.000 2.713 336 S HA 0.380 4.850 4.470 -0.000 0.000 0.283 336 S C 0.105 174.707 174.600 0.002 0.000 1.161 336 S CA -0.621 57.638 58.200 0.099 0.000 0.999 336 S CB 1.843 65.171 63.200 0.212 0.000 1.039 336 S HN 0.125 nan 8.310 nan 0.000 0.548 337 E N 0.945 121.181 120.200 0.060 0.000 2.218 337 E HA 0.436 4.786 4.350 -0.000 0.000 0.263 337 E C -0.940 175.813 176.600 0.255 0.000 0.879 337 E CA -0.233 56.218 56.400 0.086 0.000 0.762 337 E CB 2.065 31.919 29.700 0.255 0.000 1.166 337 E HN 0.457 nan 8.360 nan 0.000 0.415 338 M N 3.127 122.821 119.600 0.157 0.000 2.724 338 M HA 0.457 4.937 4.480 -0.000 0.000 0.310 338 M C -1.477 174.884 176.300 0.100 0.000 1.217 338 M CA -0.905 54.482 55.300 0.146 0.000 0.894 338 M CB 1.225 33.827 32.600 0.004 0.000 1.719 338 M HN 0.458 nan 8.290 nan 0.000 0.479 339 L N 2.349 123.538 121.223 -0.058 0.000 2.678 339 L HA 0.327 4.667 4.340 -0.000 0.000 0.250 339 L C -0.541 176.193 176.870 -0.228 0.000 1.455 339 L CA 0.182 54.879 54.840 -0.237 0.000 0.823 339 L CB 0.842 42.571 42.059 -0.549 0.000 1.107 339 L HN 0.753 nan 8.230 nan 0.000 0.514 340 S N 0.747 116.360 115.700 -0.144 0.000 2.507 340 S HA 0.249 4.719 4.470 -0.000 0.000 0.299 340 S C 0.503 175.026 174.600 -0.129 0.000 1.214 340 S CA 0.038 58.158 58.200 -0.132 0.000 1.137 340 S CB -0.206 62.934 63.200 -0.100 0.000 1.009 340 S HN 0.594 nan 8.310 nan 0.000 0.512 341 S N 3.711 119.331 115.700 -0.133 0.000 2.593 341 S HA 0.762 5.231 4.470 -0.000 0.000 0.297 341 S C -0.964 173.611 174.600 -0.042 0.000 1.112 341 S CA -0.810 57.341 58.200 -0.081 0.000 1.043 341 S CB 1.804 65.003 63.200 -0.002 0.000 1.054 341 S HN 0.704 nan 8.310 nan 0.000 0.516 342 D N 0.188 120.572 120.400 -0.026 0.000 2.745 342 D HA 0.270 4.910 4.640 -0.000 0.000 0.221 342 D C -0.295 176.000 176.300 -0.008 0.000 1.237 342 D CA -0.532 53.465 54.000 -0.004 0.000 0.781 342 D CB 1.872 42.710 40.800 0.062 0.000 1.575 342 D HN 0.713 nan 8.370 nan 0.000 0.482 343 V N 0.901 120.811 119.914 -0.006 0.000 3.061 343 V HA 0.533 4.652 4.120 -0.000 0.000 0.306 343 V C 0.299 176.381 176.094 -0.020 0.000 1.118 343 V CA 0.018 62.311 62.300 -0.012 0.000 1.231 343 V CB 0.531 32.348 31.823 -0.010 0.000 0.956 343 V HN 0.461 nan 8.190 nan 0.000 0.499 344 S N 1.652 117.335 115.700 -0.029 0.000 2.677 344 S HA 0.840 5.310 4.470 -0.000 0.000 0.304 344 S C 0.017 174.588 174.600 -0.048 0.000 1.108 344 S CA -0.208 57.969 58.200 -0.039 0.000 0.944 344 S CB 1.731 64.911 63.200 -0.032 0.000 1.127 344 S HN 1.493 nan 8.310 nan 0.000 0.511 345 A N 1.071 123.854 122.820 -0.061 0.000 2.347 345 A HA 0.671 4.991 4.320 -0.000 0.000 0.287 345 A C 0.287 177.830 177.584 -0.068 0.000 1.199 345 A CA -0.482 51.511 52.037 -0.073 0.000 0.851 345 A CB -0.436 18.512 19.000 -0.088 0.000 1.118 345 A HN 0.962 nan 8.150 nan 0.000 0.525 346 A N 2.453 125.234 122.820 -0.064 0.000 2.354 346 A HA 0.540 4.860 4.320 -0.000 0.000 0.269 346 A C -0.080 177.446 177.584 -0.097 0.000 1.109 346 A CA -0.481 51.517 52.037 -0.065 0.000 0.800 346 A CB -0.022 18.967 19.000 -0.018 0.000 1.045 346 A HN 1.074 nan 8.150 nan 0.000 0.489 347 F N 2.339 122.083 119.950 -0.343 0.000 2.590 347 F HA 0.100 4.627 4.527 -0.000 0.000 0.389 347 F C 0.356 176.067 175.800 -0.149 0.000 1.049 347 F CA 0.538 58.330 58.000 -0.348 0.000 1.199 347 F CB 0.354 38.889 39.000 -0.774 0.000 1.058 347 F HN 0.575 nan 8.300 nan 0.000 0.556 348 D N 9.075 129.100 120.400 -0.625 0.000 2.280 348 D HA 0.214 4.854 4.640 -0.000 0.000 0.236 348 D C -1.752 174.268 176.300 -0.467 0.000 1.082 348 D CA -2.220 51.579 54.000 -0.335 0.000 0.834 348 D CB 1.871 42.587 40.800 -0.140 0.000 1.100 348 D HN 0.298 nan 8.370 nan 0.000 0.486 349 P HA -0.067 nan 4.420 nan 0.000 0.236 349 P C 0.570 177.812 177.300 -0.097 0.000 1.172 349 P CA 0.436 63.535 63.100 -0.001 0.000 0.759 349 P CB 0.639 32.419 31.700 0.134 0.000 0.843 350 N N -0.866 117.736 118.700 -0.163 0.000 2.395 350 N HA -0.026 4.714 4.740 -0.000 0.000 0.175 350 N C -0.129 174.973 175.510 -0.680 0.000 1.029 350 N CA 0.790 53.623 53.050 -0.361 0.000 0.897 350 N CB 0.068 38.362 38.487 -0.322 0.000 0.991 350 N HN 0.288 nan 8.380 nan 0.000 0.441 351 Y N 0.339 120.528 120.300 -0.185 0.000 2.705 351 Y HA 0.327 4.877 4.550 -0.000 0.000 0.355 351 Y C -1.761 173.970 175.900 -0.281 0.000 1.039 351 Y CA -1.641 56.356 58.100 -0.173 0.000 1.233 351 Y CB 1.658 40.031 38.460 -0.146 0.000 1.103 351 Y HN -0.013 nan 8.280 nan 0.000 0.624 352 P HA -0.065 nan 4.420 nan 0.000 0.219 352 P C 0.440 177.793 177.300 0.089 0.000 1.154 352 P CA 1.091 64.146 63.100 -0.074 0.000 0.826 352 P CB 0.591 32.411 31.700 0.201 0.000 0.795 353 N N 0.246 118.991 118.700 0.075 0.000 2.635 353 N HA -0.064 4.676 4.740 -0.000 0.000 0.191 353 N C 1.571 177.121 175.510 0.067 0.000 1.155 353 N CA 0.373 53.471 53.050 0.081 0.000 0.927 353 N CB -0.415 38.110 38.487 0.063 0.000 0.976 353 N HN 0.107 nan 8.380 nan 0.000 0.448 354 V N -0.250 119.692 119.914 0.046 0.000 3.506 354 V HA 0.198 4.318 4.120 -0.000 0.000 0.263 354 V C 0.611 176.725 176.094 0.034 0.000 1.203 354 V CA 0.581 62.895 62.300 0.023 0.000 1.133 354 V CB 0.100 31.915 31.823 -0.014 0.000 0.802 354 V HN 0.108 nan 8.190 nan 0.000 0.459 355 M N -0.715 118.934 119.600 0.081 0.000 2.716 355 M HA 0.404 4.884 4.480 -0.000 0.000 0.307 355 M C 0.512 176.916 176.300 0.173 0.000 1.223 355 M CA -0.347 55.029 55.300 0.128 0.000 0.871 355 M CB 1.915 34.617 32.600 0.171 0.000 1.739 355 M HN -0.197 nan 8.290 nan 0.000 0.475 356 E N 1.017 121.296 120.200 0.132 0.000 2.463 356 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 356 E C 0.320 176.980 176.600 0.101 0.000 1.083 356 E CA 0.393 56.857 56.400 0.107 0.000 0.872 356 E CB 0.213 29.960 29.700 0.079 0.000 0.966 356 E HN 0.644 nan 8.360 nan 0.000 0.491 357 K N -0.048 120.433 120.400 0.135 0.000 11.088 357 K HA -0.282 4.038 4.320 -0.000 0.000 0.518 357 K C 0.071 176.709 176.600 0.064 0.000 0.411 357 K CA 2.148 58.444 56.287 0.014 0.000 1.873 357 K CB -0.940 31.551 32.500 -0.015 0.000 0.794 357 K HN 0.126 nan 8.250 nan 0.000 1.246 358 R N 1.186 121.704 120.500 0.030 0.000 2.694 358 R HA 0.192 4.532 4.340 -0.000 0.000 0.268 358 R C 0.121 176.439 176.300 0.030 0.000 1.061 358 R CA 0.666 56.774 56.100 0.013 0.000 1.133 358 R CB 0.068 30.369 30.300 0.002 0.000 1.020 358 R HN 0.599 nan 8.270 nan 0.000 0.475 359 N N -0.132 118.564 118.700 -0.007 0.000 2.776 359 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 359 N C -1.340 174.176 175.510 0.009 0.000 1.111 359 N CA 1.136 54.184 53.050 -0.004 0.000 0.711 359 N CB -0.774 37.732 38.487 0.031 0.000 1.065 359 N HN 0.443 nan 8.380 nan 0.000 0.556 360 S N -0.466 115.252 115.700 0.030 0.000 2.536 360 S HA 0.706 5.176 4.470 -0.000 0.000 0.287 360 S C 0.033 174.621 174.600 -0.019 0.000 1.101 360 S CA -0.481 57.721 58.200 0.003 0.000 0.950 360 S CB 2.519 65.723 63.200 0.007 0.000 1.056 360 S HN 0.433 nan 8.310 nan 0.000 0.481 361 A N 2.043 124.827 122.820 -0.060 0.000 2.388 361 A HA 0.640 4.960 4.320 -0.000 0.000 0.257 361 A C -1.282 176.230 177.584 -0.121 0.000 1.095 361 A CA 0.091 52.118 52.037 -0.016 0.000 0.791 361 A CB -0.115 18.883 19.000 -0.005 0.000 1.029 361 A HN 0.697 nan 8.150 nan 0.000 0.489 362 Y N 0.612 120.925 120.300 0.021 0.000 2.429 362 Y HA 0.397 4.947 4.550 -0.000 0.000 0.342 362 Y C 0.250 176.198 175.900 0.080 0.000 1.004 362 Y CA -0.649 57.489 58.100 0.063 0.000 1.075 362 Y CB 1.807 40.275 38.460 0.014 0.000 1.214 362 Y HN 0.589 nan 8.280 nan 0.000 0.455 363 L N 3.167 124.528 121.223 0.230 0.000 2.678 363 L HA 0.193 4.533 4.340 -0.000 0.000 0.276 363 L C 0.927 177.943 176.870 0.243 0.000 1.142 363 L CA 1.288 56.249 54.840 0.203 0.000 0.961 363 L CB -0.520 41.656 42.059 0.196 0.000 1.291 363 L HN 1.062 nan 8.230 nan 0.000 0.476 364 G N 2.598 111.519 108.800 0.202 0.000 2.168 364 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.197 364 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.197 364 G C 0.685 175.646 174.900 0.103 0.000 0.997 364 G CA -0.233 44.988 45.100 0.200 0.000 0.658 364 G HN 0.577 nan 8.290 nan 0.000 0.513 365 K N 0.895 121.356 120.400 0.101 0.000 2.577 365 K HA 0.470 4.790 4.320 -0.000 0.000 0.210 365 K C 1.299 177.914 176.600 0.024 0.000 1.048 365 K CA 0.465 56.784 56.287 0.052 0.000 1.188 365 K CB 0.312 32.858 32.500 0.077 0.000 0.910 365 K HN 1.349 nan 8.250 nan 0.000 0.483 366 G N 1.695 110.498 108.800 0.004 0.000 2.582 366 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.222 366 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.222 366 G C -0.618 174.321 174.900 0.065 0.000 1.311 366 G CA -0.801 44.308 45.100 0.014 0.000 0.915 366 G HN 0.242 nan 8.290 nan 0.000 0.528 367 I N 0.089 120.726 120.570 0.111 0.000 2.638 367 I HA 0.475 4.645 4.170 -0.000 0.000 0.286 367 I C 0.748 176.998 176.117 0.223 0.000 1.088 367 I CA -0.751 60.609 61.300 0.101 0.000 1.397 367 I CB 0.800 38.844 38.000 0.072 0.000 1.414 367 I HN 0.478 nan 8.210 nan 0.000 0.566 368 V N 7.362 127.333 119.914 0.096 0.000 2.539 368 V HA 0.348 4.468 4.120 -0.000 0.000 0.292 368 V C -0.540 175.563 176.094 0.014 0.000 1.045 368 V CA -0.346 62.032 62.300 0.130 0.000 0.945 368 V CB 1.323 33.171 31.823 0.041 0.000 0.993 368 V HN 0.437 nan 8.190 nan 0.000 0.464 369 F N 2.747 122.744 119.950 0.078 0.000 2.507 369 F HA 0.538 5.065 4.527 -0.000 0.000 0.325 369 F C 0.322 176.113 175.800 -0.014 0.000 1.116 369 F CA -0.653 57.362 58.000 0.025 0.000 0.930 369 F CB 1.959 40.971 39.000 0.021 0.000 1.146 369 F HN 0.402 nan 8.300 nan 0.000 0.447 370 N N 3.967 122.699 118.700 0.054 0.000 2.573 370 N HA 0.138 4.878 4.740 -0.000 0.000 0.262 370 N C 0.673 176.162 175.510 -0.035 0.000 1.029 370 N CA -0.416 52.609 53.050 -0.041 0.000 0.882 370 N CB 2.106 40.549 38.487 -0.073 0.000 1.204 370 N HN 0.678 nan 8.380 nan 0.000 0.519 371 K N 1.981 122.332 120.400 -0.081 0.000 2.032 371 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 371 K C -0.129 176.516 176.600 0.074 0.000 1.048 371 K CA 1.632 57.931 56.287 0.019 0.000 0.927 371 K CB 0.138 32.677 32.500 0.065 0.000 0.712 371 K HN 0.613 nan 8.250 nan 0.000 0.441 372 Y N -2.081 118.258 120.300 0.065 0.000 2.581 372 Y HA 0.527 5.077 4.550 -0.000 0.000 0.345 372 Y C -1.265 174.658 175.900 0.038 0.000 1.036 372 Y CA -1.079 57.049 58.100 0.046 0.000 1.042 372 Y CB 1.796 40.278 38.460 0.036 0.000 1.289 372 Y HN -0.065 nan 8.280 nan 0.000 0.471 373 T N -0.680 114.010 114.554 0.225 0.000 3.424 373 T HA 0.616 4.966 4.350 -0.000 0.000 0.293 373 T C -0.343 174.428 174.700 0.119 0.000 0.788 373 T CA -0.164 62.016 62.100 0.134 0.000 1.337 373 T CB 0.132 69.029 68.868 0.049 0.000 0.948 373 T HN 1.343 nan 8.240 nan 0.000 0.534 374 G N 1.225 110.105 108.800 0.133 0.000 3.302 374 G HA2 0.818 4.778 3.960 -0.000 0.000 0.170 374 G HA3 0.818 4.778 3.960 -0.000 0.000 0.170 374 G C -0.430 174.495 174.900 0.042 0.000 1.119 374 G CA -0.396 44.741 45.100 0.061 0.000 0.826 374 G HN 0.577 nan 8.290 nan 0.000 0.646 375 S N -1.128 114.582 115.700 0.016 0.000 4.333 375 S HA 0.376 4.846 4.470 -0.000 0.000 0.203 375 S C 0.091 174.691 174.600 0.000 0.000 1.107 375 S CA -0.698 57.506 58.200 0.007 0.000 1.753 375 S CB 0.184 63.380 63.200 -0.006 0.000 1.009 375 S HN 0.250 nan 8.310 nan 0.000 0.779 376 R N 2.340 122.834 120.500 -0.010 0.000 2.842 376 R HA 0.248 4.588 4.340 -0.000 0.000 0.260 376 R C 0.489 176.772 176.300 -0.027 0.000 1.495 376 R CA 0.708 56.798 56.100 -0.015 0.000 1.024 376 R CB -1.208 29.082 30.300 -0.016 0.000 1.147 376 R HN 0.945 nan 8.270 nan 0.000 0.553 377 G N 2.104 110.883 108.800 -0.034 0.000 2.325 377 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.248 377 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.248 377 G C 0.267 175.117 174.900 -0.083 0.000 1.108 377 G CA 0.056 45.119 45.100 -0.062 0.000 0.881 377 G HN 0.681 nan 8.290 nan 0.000 0.494 378 K N -1.888 118.466 120.400 -0.076 0.000 3.193 378 K HA -0.228 4.092 4.320 -0.000 0.000 0.294 378 K C 0.918 177.492 176.600 -0.044 0.000 1.185 378 K CA 1.009 57.255 56.287 -0.069 0.000 0.866 378 K CB -1.594 30.797 32.500 -0.183 0.000 1.227 378 K HN 1.257 nan 8.250 nan 0.000 0.467 379 S N 0.493 116.167 115.700 -0.044 0.000 2.537 379 S HA 0.338 4.807 4.470 -0.000 0.000 0.286 379 S C 0.994 175.556 174.600 -0.065 0.000 1.299 379 S CA 0.818 58.986 58.200 -0.054 0.000 1.067 379 S CB 0.605 63.776 63.200 -0.048 0.000 0.864 379 S HN 0.764 nan 8.310 nan 0.000 0.494 380 G N 3.446 112.182 108.800 -0.107 0.000 2.387 380 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.270 380 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.270 380 G C 0.162 174.965 174.900 -0.162 0.000 0.957 380 G CA 0.056 45.050 45.100 -0.176 0.000 1.352 380 G HN 2.103 nan 8.290 nan 0.000 0.457 381 C N 0.001 119.207 119.300 -0.156 0.000 3.224 381 C HA 0.708 5.168 4.460 -0.000 0.000 0.348 381 C C -0.134 174.869 174.990 0.022 0.000 1.242 381 C CA -1.159 57.841 59.018 -0.030 0.000 1.180 381 C CB 1.463 29.233 27.740 0.050 0.000 1.458 381 C HN 1.030 nan 8.230 nan 0.000 0.485 382 N N 0.947 119.720 118.700 0.122 0.000 2.514 382 N HA 0.344 5.084 4.740 -0.000 0.000 0.277 382 N C -1.374 174.208 175.510 0.120 0.000 1.126 382 N CA 0.397 53.521 53.050 0.125 0.000 0.978 382 N CB 1.355 39.933 38.487 0.151 0.000 1.106 382 N HN 0.891 nan 8.380 nan 0.000 0.461 383 D N 1.955 122.419 120.400 0.107 0.000 2.453 383 D HA 0.387 5.027 4.640 -0.000 0.000 0.238 383 D C -0.514 175.860 176.300 0.123 0.000 1.088 383 D CA -0.422 53.660 54.000 0.137 0.000 0.854 383 D CB 1.085 41.952 40.800 0.111 0.000 1.076 383 D HN 0.619 nan 8.370 nan 0.000 0.533 384 A N 4.052 126.958 122.820 0.143 0.000 2.531 384 A HA 0.177 4.497 4.320 -0.000 0.000 0.236 384 A C 0.415 178.088 177.584 0.150 0.000 1.062 384 A CA -0.222 51.910 52.037 0.157 0.000 0.760 384 A CB 0.163 19.283 19.000 0.200 0.000 0.995 384 A HN 0.653 nan 8.150 nan 0.000 0.501 385 N N 3.603 122.394 118.700 0.151 0.000 2.520 385 N HA 0.175 4.915 4.740 -0.000 0.000 0.273 385 N C -1.666 173.928 175.510 0.140 0.000 1.155 385 N CA -1.402 51.724 53.050 0.126 0.000 0.967 385 N CB 0.997 39.543 38.487 0.099 0.000 1.092 385 N HN 0.434 nan 8.380 nan 0.000 0.457 386 P HA -0.189 nan 4.420 nan 0.000 0.215 386 P C 0.926 178.258 177.300 0.054 0.000 1.153 386 P CA 1.527 64.666 63.100 0.064 0.000 0.853 386 P CB 0.333 32.065 31.700 0.053 0.000 0.788 387 E N -0.250 119.994 120.200 0.073 0.000 2.097 387 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 387 E C 2.218 178.881 176.600 0.105 0.000 1.000 387 E CA 1.312 57.754 56.400 0.070 0.000 0.804 387 E CB -1.685 28.059 29.700 0.074 0.000 0.740 387 E HN 0.309 nan 8.360 nan 0.000 0.454 388 Y N 1.796 122.098 120.300 0.003 0.000 2.220 388 Y HA -0.038 4.512 4.550 -0.000 0.000 0.291 388 Y C 2.324 178.217 175.900 -0.010 0.000 1.129 388 Y CA 0.854 58.961 58.100 0.012 0.000 1.161 388 Y CB -0.303 38.175 38.460 0.029 0.000 0.997 388 Y HN -0.101 nan 8.280 nan 0.000 0.522 389 I N 0.033 120.556 120.570 -0.079 0.000 2.127 389 I HA -0.366 3.804 4.170 -0.000 0.000 0.241 389 I C 2.697 178.628 176.117 -0.311 0.000 1.075 389 I CA 1.361 62.517 61.300 -0.241 0.000 1.334 389 I CB -0.941 36.989 38.000 -0.117 0.000 1.040 389 I HN 0.289 nan 8.210 nan 0.000 0.405 390 A N 0.445 123.158 122.820 -0.178 0.000 1.892 390 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 390 A C 2.255 179.724 177.584 -0.192 0.000 1.188 390 A CA 1.845 53.783 52.037 -0.164 0.000 0.631 390 A CB -0.578 18.377 19.000 -0.075 0.000 0.822 390 A HN 0.384 nan 8.150 nan 0.000 0.447 391 E N -0.050 120.053 120.200 -0.162 0.000 2.038 391 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 391 E C 2.089 178.562 176.600 -0.211 0.000 1.000 391 E CA 1.317 57.634 56.400 -0.138 0.000 0.803 391 E CB -0.544 29.116 29.700 -0.068 0.000 0.750 391 E HN 0.695 nan 8.360 nan 0.000 0.448 392 L N 0.353 121.363 121.223 -0.355 0.000 2.079 392 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 392 L C 2.704 179.294 176.870 -0.466 0.000 1.081 392 L CA 1.272 55.882 54.840 -0.383 0.000 0.752 392 L CB -0.383 41.365 42.059 -0.518 0.000 0.896 392 L HN 0.075 nan 8.230 nan 0.000 0.433 393 R N -0.382 119.783 120.500 -0.558 0.000 2.088 393 R HA -0.196 4.144 4.340 -0.000 0.000 0.232 393 R C 2.455 178.589 176.300 -0.275 0.000 1.136 393 R CA 1.641 57.393 56.100 -0.580 0.000 0.926 393 R CB -0.475 29.560 30.300 -0.442 0.000 0.837 393 R HN 0.247 nan 8.270 nan 0.000 0.429 394 R N 1.046 121.440 120.500 -0.177 0.000 2.112 394 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 394 R C 2.244 178.504 176.300 -0.066 0.000 1.137 394 R CA 2.018 58.066 56.100 -0.088 0.000 0.944 394 R CB -0.449 29.810 30.300 -0.067 0.000 0.857 394 R HN 0.227 nan 8.270 nan 0.000 0.435 395 I N 0.871 121.395 120.570 -0.076 0.000 2.127 395 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 395 I C 1.899 178.007 176.117 -0.016 0.000 1.075 395 I CA 1.240 62.525 61.300 -0.026 0.000 1.334 395 I CB -0.256 37.752 38.000 0.014 0.000 1.040 395 I HN 0.217 nan 8.210 nan 0.000 0.405 396 L N 0.342 121.526 121.223 -0.066 0.000 2.737 396 L HA -0.033 4.307 4.340 -0.000 0.000 0.246 396 L C 1.685 178.589 176.870 0.056 0.000 1.153 396 L CA 0.165 54.996 54.840 -0.016 0.000 0.920 396 L CB -0.442 41.552 42.059 -0.108 0.000 1.090 396 L HN 0.181 nan 8.230 nan 0.000 0.430 397 S N -1.380 114.339 115.700 0.031 0.000 2.691 397 S HA -0.001 4.469 4.470 -0.000 0.000 0.241 397 S C 1.864 176.486 174.600 0.037 0.000 1.077 397 S CA -0.246 57.990 58.200 0.059 0.000 0.900 397 S CB 0.281 63.506 63.200 0.042 0.000 0.805 397 S HN 0.266 nan 8.310 nan 0.000 0.529 398 K N 1.967 122.379 120.400 0.021 0.000 1.969 398 K HA -0.087 4.233 4.320 -0.000 0.000 0.216 398 K C 1.026 177.642 176.600 0.027 0.000 1.048 398 K CA 1.484 57.783 56.287 0.019 0.000 0.948 398 K CB -0.371 32.136 32.500 0.012 0.000 0.726 398 K HN 0.158 nan 8.250 nan 0.000 0.442 399 E N 1.568 121.786 120.200 0.030 0.000 2.526 399 E HA -0.053 4.297 4.350 -0.000 0.000 0.198 399 E C 0.880 177.502 176.600 0.038 0.000 1.091 399 E CA 0.346 56.767 56.400 0.034 0.000 0.880 399 E CB -0.196 29.526 29.700 0.036 0.000 0.873 399 E HN 0.439 nan 8.360 nan 0.000 0.527 400 S N -0.873 114.853 115.700 0.043 0.000 3.973 400 S HA -0.302 4.168 4.470 -0.000 0.000 0.627 400 S C -0.174 174.466 174.600 0.067 0.000 2.126 400 S CA 0.779 59.008 58.200 0.049 0.000 4.069 400 S CB -0.876 62.349 63.200 0.042 0.000 0.220 400 S HN 0.384 nan 8.310 nan 0.000 0.739 401 V N 0.627 120.569 119.914 0.046 0.000 3.401 401 V HA -0.117 4.003 4.120 -0.000 0.000 0.488 401 V C -0.245 175.908 176.094 0.099 0.000 0.682 401 V CA 0.747 63.075 62.300 0.046 0.000 2.033 401 V CB -1.576 30.281 31.823 0.056 0.000 2.477 401 V HN 0.957 nan 8.190 nan 0.000 0.503 402 N N 5.894 124.606 118.700 0.021 0.000 2.499 402 N HA 0.742 5.482 4.740 -0.000 0.000 0.281 402 N C -0.337 175.249 175.510 0.127 0.000 1.098 402 N CA -0.291 52.747 53.050 -0.020 0.000 0.979 402 N CB 0.866 39.275 38.487 -0.130 0.000 1.121 402 N HN 0.799 nan 8.380 nan 0.000 0.466 403 W N 0.927 122.252 121.300 0.042 0.000 3.033 403 W HA 0.538 5.198 4.660 -0.000 0.000 0.336 403 W C -1.297 175.350 176.519 0.215 0.000 1.173 403 W CA -0.959 56.464 57.345 0.131 0.000 1.185 403 W CB 0.699 30.224 29.460 0.109 0.000 1.425 403 W HN 0.505 nan 8.180 nan 0.000 0.536 404 Q N 0.884 120.961 119.800 0.462 0.000 2.377 404 Q HA 0.537 4.877 4.340 -0.000 0.000 0.279 404 Q C -1.684 174.545 176.000 0.381 0.000 1.049 404 Q CA -0.692 55.292 55.803 0.302 0.000 0.825 404 Q CB 2.630 31.402 28.738 0.057 0.000 1.401 404 Q HN 0.378 nan 8.270 nan 0.000 0.404 405 T N 0.373 115.067 114.554 0.233 0.000 2.829 405 T HA 0.805 5.155 4.350 -0.000 0.000 0.282 405 T C -1.044 173.673 174.700 0.029 0.000 0.990 405 T CA 0.065 62.292 62.100 0.212 0.000 1.028 405 T CB 1.123 70.144 68.868 0.254 0.000 0.951 405 T HN 0.734 nan 8.240 nan 0.000 0.460 406 A N 3.588 126.422 122.820 0.024 0.000 2.532 406 A HA 0.847 5.167 4.320 -0.000 0.000 0.290 406 A C -0.936 176.605 177.584 -0.071 0.000 1.143 406 A CA -0.748 51.274 52.037 -0.024 0.000 0.728 406 A CB 1.672 20.664 19.000 -0.013 0.000 1.317 406 A HN 0.796 nan 8.150 nan 0.000 0.414 407 E N -0.143 120.024 120.200 -0.055 0.000 2.314 407 E HA 0.452 4.802 4.350 -0.000 0.000 0.272 407 E C -1.856 174.733 176.600 -0.017 0.000 0.884 407 E CA -0.765 55.597 56.400 -0.062 0.000 0.753 407 E CB 1.869 31.561 29.700 -0.014 0.000 1.213 407 E HN 0.531 nan 8.360 nan 0.000 0.432 408 L N 4.326 125.544 121.223 -0.008 0.000 2.404 408 L HA 0.395 4.735 4.340 -0.000 0.000 0.277 408 L C 0.069 176.944 176.870 0.008 0.000 1.184 408 L CA 1.148 55.984 54.840 -0.007 0.000 1.013 408 L CB -0.136 41.915 42.059 -0.014 0.000 1.318 408 L HN 0.690 nan 8.230 nan 0.000 0.435 409 G N 3.674 112.480 108.800 0.011 0.000 2.728 409 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.686 409 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.686 409 G C -0.420 174.506 174.900 0.043 0.000 1.337 409 G CA -0.248 44.864 45.100 0.020 0.000 0.861 409 G HN 0.953 nan 8.290 nan 0.000 0.597 410 K N 1.970 122.399 120.400 0.049 0.000 2.320 410 K HA 0.373 4.693 4.320 -0.000 0.000 0.273 410 K C 1.679 178.308 176.600 0.049 0.000 1.146 410 K CA -0.183 56.137 56.287 0.056 0.000 1.144 410 K CB 0.285 32.818 32.500 0.055 0.000 0.878 410 K HN 1.348 nan 8.250 nan 0.000 0.458 411 V N 1.728 121.679 119.914 0.062 0.000 0.689 411 V HA -0.451 3.669 4.120 -0.000 0.000 0.092 411 V C 0.997 177.115 176.094 0.039 0.000 0.824 411 V CA 2.092 64.426 62.300 0.057 0.000 3.107 411 V CB -0.868 30.981 31.823 0.043 0.000 0.218 411 V HN 0.981 nan 8.190 nan 0.000 0.142 412 D N 0.697 121.112 120.400 0.026 0.000 2.924 412 D HA 0.028 4.668 4.640 -0.000 0.000 0.239 412 D C 1.215 177.523 176.300 0.013 0.000 1.198 412 D CA 0.394 54.404 54.000 0.016 0.000 0.958 412 D CB 0.374 41.180 40.800 0.010 0.000 1.169 412 D HN 0.448 nan 8.370 nan 0.000 0.438 413 Q N -0.253 119.556 119.800 0.015 0.000 2.263 413 Q HA 0.201 4.541 4.340 -0.000 0.000 0.218 413 Q C 1.096 177.094 176.000 -0.004 0.000 0.992 413 Q CA 0.248 56.055 55.803 0.006 0.000 0.844 413 Q CB -0.386 28.357 28.738 0.007 0.000 1.126 413 Q HN 0.272 nan 8.270 nan 0.000 0.547 414 G N -0.485 108.310 108.800 -0.008 0.000 2.522 414 G HA2 0.524 4.483 3.960 -0.000 0.000 0.304 414 G HA3 0.524 4.483 3.960 -0.000 0.000 0.304 414 G C -0.366 174.529 174.900 -0.009 0.000 1.210 414 G CA 0.085 45.174 45.100 -0.019 0.000 0.960 414 G HN 0.293 nan 8.290 nan 0.000 0.497 415 G N -1.841 106.949 108.800 -0.015 0.000 2.461 415 G HA2 0.701 4.661 3.960 -0.000 0.000 0.329 415 G HA3 0.701 4.661 3.960 -0.000 0.000 0.329 415 G C -0.219 174.677 174.900 -0.007 0.000 1.170 415 G CA -0.019 45.077 45.100 -0.007 0.000 0.935 415 G HN 1.054 nan 8.290 nan 0.000 0.492 416 G N -2.279 106.524 108.800 0.005 0.000 2.725 416 G HA2 0.756 4.716 3.960 -0.000 0.000 0.288 416 G HA3 0.756 4.716 3.960 -0.000 0.000 0.288 416 G C -0.593 174.320 174.900 0.022 0.000 1.399 416 G CA -0.262 44.845 45.100 0.011 0.000 0.859 416 G HN 1.665 nan 8.290 nan 0.000 0.479 417 G N -0.086 108.736 108.800 0.036 0.000 2.213 417 G HA2 0.556 4.516 3.960 -0.000 0.000 0.249 417 G HA3 0.556 4.516 3.960 -0.000 0.000 0.249 417 G C -0.343 174.609 174.900 0.086 0.000 2.618 417 G CA 0.299 45.441 45.100 0.071 0.000 0.788 417 G HN 1.239 nan 8.290 nan 0.000 0.498 418 T N -0.222 114.396 114.554 0.107 0.000 2.927 418 T HA 0.600 4.950 4.350 -0.000 0.000 0.281 418 T C 1.671 176.396 174.700 0.042 0.000 0.998 418 T CA -0.446 61.693 62.100 0.064 0.000 1.019 418 T CB 1.487 70.382 68.868 0.045 0.000 1.061 418 T HN 1.127 nan 8.240 nan 0.000 0.518 419 I N -0.850 119.683 120.570 -0.061 0.000 3.620 419 I HA 0.364 4.534 4.170 -0.000 0.000 0.305 419 I C 1.894 177.857 176.117 -0.257 0.000 1.243 419 I CA -0.287 60.879 61.300 -0.223 0.000 1.196 419 I CB -0.800 37.097 38.000 -0.171 0.000 1.004 419 I HN 0.670 nan 8.210 nan 0.000 0.487 420 A N 2.005 124.753 122.820 -0.121 0.000 1.930 420 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 420 A C 2.193 179.727 177.584 -0.085 0.000 1.175 420 A CA 1.613 53.602 52.037 -0.081 0.000 0.627 420 A CB -0.898 18.104 19.000 0.002 0.000 0.815 420 A HN 0.780 nan 8.150 nan 0.000 0.443 421 Y N -0.725 119.547 120.300 -0.047 0.000 2.373 421 Y HA 0.037 4.587 4.550 -0.000 0.000 0.293 421 Y C 1.660 177.508 175.900 -0.086 0.000 1.129 421 Y CA 0.735 58.802 58.100 -0.055 0.000 1.226 421 Y CB -0.723 37.711 38.460 -0.043 0.000 1.000 421 Y HN 0.209 nan 8.280 nan 0.000 0.549 422 I N 0.413 120.481 120.570 -0.838 0.000 2.264 422 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 422 I C 2.101 178.013 176.117 -0.341 0.000 1.111 422 I CA 1.556 62.481 61.300 -0.626 0.000 1.382 422 I CB -0.274 37.354 38.000 -0.619 0.000 1.060 422 I HN 0.330 nan 8.210 nan 0.000 0.418 423 L N -0.132 120.937 121.223 -0.256 0.000 2.463 423 L HA 0.140 4.480 4.340 -0.000 0.000 0.219 423 L C 2.594 179.446 176.870 -0.029 0.000 1.088 423 L CA 0.333 55.093 54.840 -0.133 0.000 0.849 423 L CB -0.263 41.693 42.059 -0.172 0.000 1.012 423 L HN 0.129 nan 8.230 nan 0.000 0.468 424 A N -0.233 122.553 122.820 -0.056 0.000 2.172 424 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 424 A C 2.049 179.628 177.584 -0.008 0.000 1.154 424 A CA 1.131 53.163 52.037 -0.008 0.000 0.701 424 A CB -0.401 18.603 19.000 0.007 0.000 0.789 424 A HN 0.435 nan 8.150 nan 0.000 0.465 425 E N -1.305 118.832 120.200 -0.105 0.000 2.331 425 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 425 E C 1.044 177.543 176.600 -0.170 0.000 1.008 425 E CA 1.085 57.385 56.400 -0.167 0.000 0.843 425 E CB -0.174 29.345 29.700 -0.302 0.000 0.761 425 E HN 0.862 nan 8.360 nan 0.000 0.507 426 Y N -1.531 118.797 120.300 0.045 0.000 2.448 426 Y HA 0.129 4.679 4.550 -0.000 0.000 0.289 426 Y C 1.775 177.793 175.900 0.197 0.000 1.114 426 Y CA 0.431 58.598 58.100 0.113 0.000 1.235 426 Y CB 0.977 39.513 38.460 0.127 0.000 1.045 426 Y HN 0.203 nan 8.280 nan 0.000 0.554 427 G N -0.647 108.293 108.800 0.233 0.000 2.227 427 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.168 427 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.168 427 G C 0.244 175.044 174.900 -0.166 0.000 1.006 427 G CA -0.368 44.800 45.100 0.113 0.000 0.684 427 G HN 0.071 nan 8.290 nan 0.000 0.489 428 M N 0.476 120.041 119.600 -0.058 0.000 2.150 428 M HA 0.244 4.724 4.480 -0.000 0.000 0.278 428 M C 0.573 176.737 176.300 -0.226 0.000 1.213 428 M CA 0.660 55.880 55.300 -0.134 0.000 1.147 428 M CB 0.155 32.729 32.600 -0.044 0.000 1.371 428 M HN -0.025 nan 8.290 nan 0.000 0.444 429 Q N 1.794 121.382 119.800 -0.354 0.000 2.509 429 Q HA 0.413 4.753 4.340 -0.000 0.000 0.236 429 Q C -1.207 174.389 176.000 -0.673 0.000 1.073 429 Q CA -0.186 55.225 55.803 -0.652 0.000 0.867 429 Q CB 0.701 28.773 28.738 -1.109 0.000 1.181 429 Q HN 0.438 nan 8.270 nan 0.000 0.526 430 V N 2.790 122.544 119.914 -0.266 0.000 2.975 430 V HA 0.664 4.784 4.120 -0.000 0.000 0.318 430 V C 0.106 176.272 176.094 0.120 0.000 1.077 430 V CA -0.896 61.373 62.300 -0.051 0.000 1.000 430 V CB 2.287 34.089 31.823 -0.034 0.000 1.066 430 V HN 0.657 nan 8.190 nan 0.000 0.452 431 I N 0.128 120.787 120.570 0.149 0.000 2.828 431 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 431 I C -1.572 174.542 176.117 -0.006 0.000 1.459 431 I CA -0.424 60.961 61.300 0.142 0.000 1.015 431 I CB 2.428 40.591 38.000 0.271 0.000 1.345 431 I HN 0.582 nan 8.210 nan 0.000 0.449 432 D N 5.754 126.134 120.400 -0.033 0.000 2.277 432 D HA 0.364 5.003 4.640 -0.000 0.000 0.249 432 D C -0.762 175.381 176.300 -0.261 0.000 1.134 432 D CA 0.130 54.067 54.000 -0.106 0.000 0.863 432 D CB 1.361 42.130 40.800 -0.051 0.000 1.143 432 D HN 0.413 nan 8.370 nan 0.000 0.458 433 C N 1.075 120.203 119.300 -0.286 0.000 3.157 433 C HA 0.976 5.436 4.460 -0.000 0.000 0.368 433 C C 0.602 175.494 174.990 -0.164 0.000 1.623 433 C CA -0.232 58.552 59.018 -0.390 0.000 1.530 433 C CB 1.466 28.963 27.740 -0.406 0.000 2.152 433 C HN 0.832 nan 8.230 nan 0.000 0.456 434 G N -0.509 108.222 108.800 -0.116 0.000 2.340 434 G HA2 0.335 4.295 3.960 -0.000 0.000 0.527 434 G HA3 0.335 4.295 3.960 -0.000 0.000 0.527 434 G C -1.540 173.328 174.900 -0.053 0.000 1.381 434 G CA -0.331 44.744 45.100 -0.041 0.000 1.001 434 G HN 0.825 nan 8.290 nan 0.000 0.626 435 V N 0.169 120.064 119.914 -0.031 0.000 2.997 435 V HA 0.756 4.876 4.120 -0.000 0.000 0.311 435 V C 1.176 177.267 176.094 -0.005 0.000 1.066 435 V CA -0.008 62.281 62.300 -0.019 0.000 1.039 435 V CB 1.506 33.324 31.823 -0.008 0.000 1.081 435 V HN 1.979 nan 8.190 nan 0.000 0.467 436 A N 3.482 126.309 122.820 0.011 0.000 2.289 436 A HA 0.736 5.056 4.320 -0.000 0.000 0.298 436 A C -0.518 177.072 177.584 0.011 0.000 1.208 436 A CA -0.369 51.674 52.037 0.009 0.000 0.845 436 A CB 0.078 19.093 19.000 0.025 0.000 1.125 436 A HN 0.748 nan 8.150 nan 0.000 0.517 437 L N 1.482 122.700 121.223 -0.009 0.000 2.335 437 L HA 0.592 4.932 4.340 -0.000 0.000 0.268 437 L C -0.818 176.036 176.870 -0.027 0.000 1.016 437 L CA -1.084 53.749 54.840 -0.012 0.000 0.805 437 L CB 1.571 43.619 42.059 -0.019 0.000 1.311 437 L HN 0.551 nan 8.230 nan 0.000 0.456 438 L N 2.066 123.268 121.223 -0.034 0.000 2.346 438 L HA 0.442 4.781 4.340 -0.000 0.000 0.276 438 L C -0.217 176.624 176.870 -0.050 0.000 1.006 438 L CA -0.156 54.655 54.840 -0.049 0.000 0.817 438 L CB 1.311 43.333 42.059 -0.061 0.000 1.272 438 L HN 0.830 nan 8.230 nan 0.000 0.421 442 A N 1.231 124.177 122.820 0.211 0.000 2.294 442 A HA 0.464 4.784 4.320 -0.000 0.000 0.330 442 A C -1.767 175.852 177.584 0.057 0.000 1.133 442 A CA -1.518 50.608 52.037 0.149 0.000 0.836 442 A CB 0.933 19.981 19.000 0.080 0.000 1.190 442 A HN -0.070 nan 8.150 nan 0.000 0.492 443 P HA -0.080 nan 4.420 nan 0.000 0.219 443 P C -0.661 176.345 177.300 -0.490 0.000 1.146 443 P CA 1.313 64.101 63.100 -0.520 0.000 0.808 443 P CB 0.103 31.282 31.700 -0.868 0.000 0.779 444 W N 0.091 121.353 121.300 -0.064 0.000 2.587 444 W HA 0.339 4.999 4.660 -0.000 0.000 0.324 444 W C -0.201 176.292 176.519 -0.045 0.000 1.008 444 W CA -0.552 56.775 57.345 -0.029 0.000 1.265 444 W CB 1.197 30.631 29.460 -0.044 0.000 1.328 444 W HN -0.251 nan 8.180 nan 0.000 0.432 445 E N 2.823 123.096 120.200 0.122 0.000 2.222 445 E HA 0.683 5.033 4.350 -0.000 0.000 0.267 445 E C -0.499 176.114 176.600 0.022 0.000 0.963 445 E CA -0.988 55.438 56.400 0.043 0.000 0.837 445 E CB 2.202 31.904 29.700 0.003 0.000 1.183 445 E HN 0.270 nan 8.360 nan 0.000 0.403 446 I N 1.232 121.776 120.570 -0.045 0.000 2.603 446 I HA 0.367 4.537 4.170 -0.000 0.000 0.300 446 I C -0.398 175.714 176.117 -0.008 0.000 1.017 446 I CA -0.579 60.669 61.300 -0.087 0.000 1.098 446 I CB 1.874 39.710 38.000 -0.273 0.000 1.279 446 I HN 0.532 nan 8.210 nan 0.000 0.437 447 S N 2.259 117.989 115.700 0.050 0.000 2.579 447 S HA 0.469 4.939 4.470 -0.000 0.000 0.272 447 S C -0.823 173.868 174.600 0.152 0.000 1.141 447 S CA -0.792 57.461 58.200 0.088 0.000 0.843 447 S CB 1.865 65.116 63.200 0.085 0.000 1.122 447 S HN 0.522 nan 8.310 nan 0.000 0.468 448 S N 0.456 116.255 115.700 0.165 0.000 2.452 448 S HA 0.304 4.774 4.470 -0.000 0.000 0.284 448 S C 0.970 175.702 174.600 0.219 0.000 1.171 448 S CA -0.722 57.627 58.200 0.248 0.000 1.064 448 S CB 0.286 63.643 63.200 0.263 0.000 0.967 448 S HN 0.708 nan 8.310 nan 0.000 0.484 449 K N 3.629 124.218 120.400 0.315 0.000 2.074 449 K HA -0.174 4.145 4.320 -0.000 0.000 0.209 449 K C 2.267 178.849 176.600 -0.029 0.000 1.048 449 K CA 1.565 58.013 56.287 0.268 0.000 0.926 449 K CB -0.411 32.386 32.500 0.494 0.000 0.713 449 K HN 0.720 nan 8.250 nan 0.000 0.444 450 A N 2.267 124.988 122.820 -0.165 0.000 1.883 450 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 450 A C 1.760 179.188 177.584 -0.259 0.000 1.186 450 A CA 2.052 53.719 52.037 -0.617 0.000 0.624 450 A CB -0.474 17.964 19.000 -0.937 0.000 0.822 450 A HN 0.221 nan 8.150 nan 0.000 0.444 451 D N 0.079 120.426 120.400 -0.089 0.000 2.097 451 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 451 D C 1.963 178.224 176.300 -0.064 0.000 0.989 451 D CA 1.379 55.352 54.000 -0.046 0.000 0.827 451 D CB -0.434 40.377 40.800 0.018 0.000 0.966 451 D HN 0.551 nan 8.370 nan 0.000 0.456 452 I N 0.424 120.980 120.570 -0.023 0.000 2.087 452 I HA -0.356 3.814 4.170 -0.000 0.000 0.240 452 I C 2.463 178.559 176.117 -0.035 0.000 1.054 452 I CA 1.337 62.639 61.300 0.004 0.000 1.311 452 I CB -0.556 37.499 38.000 0.091 0.000 1.024 452 I HN -0.005 nan 8.210 nan 0.000 0.402 453 Y N 1.930 122.079 120.300 -0.252 0.000 2.014 453 Y HA -0.367 4.183 4.550 -0.000 0.000 0.270 453 Y C 2.593 178.355 175.900 -0.230 0.000 1.145 453 Y CA 2.269 60.172 58.100 -0.328 0.000 1.106 453 Y CB -0.695 37.239 38.460 -0.877 0.000 0.968 453 Y HN 0.111 nan 8.280 nan 0.000 0.484 454 E N -0.476 119.570 120.200 -0.256 0.000 2.108 454 E HA -0.233 4.117 4.350 -0.000 0.000 0.203 454 E C 2.240 178.679 176.600 -0.269 0.000 1.022 454 E CA 2.590 58.845 56.400 -0.242 0.000 0.823 454 E CB -0.688 28.960 29.700 -0.088 0.000 0.744 454 E HN 0.568 nan 8.360 nan 0.000 0.456 455 T N 0.227 114.621 114.554 -0.267 0.000 2.635 455 T HA -0.235 4.114 4.350 -0.000 0.000 0.267 455 T C 1.778 176.090 174.700 -0.647 0.000 1.040 455 T CA 1.760 63.598 62.100 -0.437 0.000 1.156 455 T CB -0.300 68.309 68.868 -0.431 0.000 0.863 455 T HN 0.207 nan 8.240 nan 0.000 0.430 456 K N 0.870 121.003 120.400 -0.444 0.000 2.009 456 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 456 K C 2.119 178.587 176.600 -0.221 0.000 1.049 456 K CA 1.703 57.810 56.287 -0.300 0.000 0.929 456 K CB -0.198 32.229 32.500 -0.121 0.000 0.714 456 K HN 0.218 nan 8.250 nan 0.000 0.440 457 N N 0.293 118.818 118.700 -0.292 0.000 2.149 457 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 457 N C 1.868 177.325 175.510 -0.088 0.000 1.019 457 N CA 1.441 54.365 53.050 -0.210 0.000 0.857 457 N CB -0.761 37.529 38.487 -0.328 0.000 0.997 457 N HN 0.438 nan 8.380 nan 0.000 0.426 458 G N 0.119 108.845 108.800 -0.123 0.000 2.418 458 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.217 458 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.217 458 G C 1.448 176.431 174.900 0.138 0.000 1.158 458 G CA 0.448 45.545 45.100 -0.005 0.000 0.771 458 G HN 0.388 nan 8.290 nan 0.000 0.545 459 Y N 1.734 122.028 120.300 -0.011 0.000 2.109 459 Y HA -0.211 4.339 4.550 -0.000 0.000 0.285 459 Y C 3.477 179.441 175.900 0.108 0.000 1.131 459 Y CA 1.068 59.182 58.100 0.023 0.000 1.121 459 Y CB -0.270 38.187 38.460 -0.005 0.000 0.987 459 Y HN 0.351 nan 8.280 nan 0.000 0.495 460 S N 0.880 116.716 115.700 0.227 0.000 2.387 460 S HA -0.247 4.223 4.470 -0.000 0.000 0.230 460 S C 1.757 176.441 174.600 0.141 0.000 1.035 460 S CA 0.937 59.222 58.200 0.142 0.000 1.014 460 S CB -0.822 62.418 63.200 0.067 0.000 0.836 460 S HN 0.359 nan 8.310 nan 0.000 0.466 461 A N -0.281 122.623 122.820 0.140 0.000 2.281 461 A HA 0.450 4.770 4.320 -0.000 0.000 0.231 461 A C 0.808 178.527 177.584 0.225 0.000 1.317 461 A CA -0.075 52.040 52.037 0.130 0.000 0.959 461 A CB -1.016 18.038 19.000 0.090 0.000 0.900 461 A HN 0.577 nan 8.150 nan 0.000 0.497 462 F N -0.284 119.696 119.950 0.051 0.000 2.775 462 F HA 0.253 4.780 4.527 -0.000 0.000 0.313 462 F C 1.096 176.917 175.800 0.036 0.000 1.121 462 F CA -0.601 57.428 58.000 0.048 0.000 1.206 462 F CB 0.115 39.159 39.000 0.074 0.000 1.052 462 F HN 0.259 nan 8.300 nan 0.000 0.524 463 L N -1.115 120.117 121.223 0.014 0.000 2.071 463 L HA 0.254 4.594 4.340 -0.000 0.000 0.201 463 L C 0.739 177.546 176.870 -0.105 0.000 1.076 463 L CA 0.711 55.519 54.840 -0.054 0.000 0.755 463 L CB -0.897 41.164 42.059 0.004 0.000 0.915 463 L HN -0.020 nan 8.230 nan 0.000 0.445 464 N N 1.325 119.986 118.700 -0.064 0.000 2.347 464 N HA 0.027 4.767 4.740 -0.000 0.000 0.253 464 N C -0.048 175.405 175.510 -0.094 0.000 1.274 464 N CA -0.073 52.938 53.050 -0.065 0.000 0.941 464 N CB 0.286 38.755 38.487 -0.030 0.000 1.200 464 N HN 0.484 nan 8.380 nan 0.000 0.514 465 N N 0.000 118.653 118.700 -0.078 0.000 1.763 465 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 465 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 465 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 465 N HN 0.000 nan 8.380 nan 0.000 0.667