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 2iub_1_D DATA FIRST_RESID 5 DATA SEQUENCE RLSAKKGLPP GTLVYTGKYR EDFEIEVMNY SIEEFREFKT TDVESVLPFR DATA SEQUENCE DSSTPTWINI TGIHRTDVVQ RVGEFFGIHP LVLEDILNVH QRPKVEFFEN DATA SEQUENCE YVFIVLKMFT YDKNLHELES EQVSLILTKN CVLMFQEKIG DVFDPVRERI DATA SEQUENCE RYNRGIIRKK RADYLLYSLI DALVDDYFVL LEKIDDEIDV LEEEVLERPE DATA SEQUENCE KETVQRTHQL KRNLVELRKT IWPLREVLSS LYRDVPPLIE KETVPYFRDV DATA SEQUENCE YDHTIQIADT VETFRDIVSG LLDVYLSSVS NKTNEVMKVL TIIATIFMPL DATA SEQUENCE TFIAGIYGXX XXXXXXXXXX XXYPVVLAVM GVIAVIMVVY FKKKK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.194 176.300 -0.176 0.000 0.893 5 R CA 0.000 56.014 56.100 -0.143 0.000 0.921 5 R CB 0.000 30.186 30.300 -0.191 0.000 0.687 6 L N -0.251 120.914 121.223 -0.096 0.000 4.625 6 L HA -0.275 4.071 4.340 0.010 0.000 0.428 6 L C 1.725 178.570 176.870 -0.042 0.000 1.129 6 L CA 1.104 55.919 54.840 -0.042 0.000 0.978 6 L CB -1.911 40.153 42.059 0.008 0.000 2.043 6 L HN 0.453 nan 8.230 nan 0.000 0.847 7 S N -1.028 114.585 115.700 -0.145 0.000 2.465 7 S HA 0.094 4.570 4.470 0.010 0.000 0.241 7 S C 1.018 175.615 174.600 -0.005 0.000 1.000 7 S CA 0.927 59.067 58.200 -0.101 0.000 0.964 7 S CB -0.077 63.045 63.200 -0.129 0.000 0.763 7 S HN 0.562 nan 8.310 nan 0.000 0.512 8 A N 1.543 124.359 122.820 -0.007 0.000 2.292 8 A HA 0.642 4.968 4.320 0.010 0.000 0.319 8 A C 0.053 177.646 177.584 0.016 0.000 1.206 8 A CA -0.796 51.245 52.037 0.007 0.000 0.835 8 A CB 0.588 19.587 19.000 -0.002 0.000 1.164 8 A HN 0.433 nan 8.150 nan 0.000 0.505 9 K N 2.308 122.721 120.400 0.020 0.000 3.306 9 K HA 0.207 4.532 4.320 0.010 0.000 0.169 9 K C -0.365 176.244 176.600 0.016 0.000 1.110 9 K CA -0.772 55.526 56.287 0.018 0.000 0.783 9 K CB 0.550 33.062 32.500 0.021 0.000 0.958 9 K HN 0.473 nan 8.250 nan 0.000 0.581 10 K N 0.303 120.710 120.400 0.013 0.000 2.090 10 K HA 0.362 4.688 4.320 0.010 0.000 0.250 10 K C 0.601 177.207 176.600 0.011 0.000 1.004 10 K CA 0.566 56.860 56.287 0.012 0.000 0.919 10 K CB 0.397 32.903 32.500 0.010 0.000 1.045 10 K HN 0.499 nan 8.250 nan 0.000 0.471 11 G N 1.237 110.044 108.800 0.011 0.000 2.421 11 G HA2 -0.231 3.735 3.960 0.010 0.000 0.300 11 G HA3 -0.231 3.735 3.960 0.010 0.000 0.300 11 G C -0.443 174.463 174.900 0.010 0.000 0.974 11 G CA 0.730 45.836 45.100 0.010 0.000 1.062 11 G HN 0.465 nan 8.290 nan 0.000 0.514 12 L N -0.395 120.834 121.223 0.010 0.000 2.334 12 L HA 0.529 4.874 4.340 0.010 0.000 0.273 12 L C -1.765 175.109 176.870 0.008 0.000 1.013 12 L CA -2.478 52.367 54.840 0.008 0.000 0.816 12 L CB 1.772 43.836 42.059 0.008 0.000 1.278 12 L HN -0.071 nan 8.230 nan 0.000 0.431 13 P HA 0.157 nan 4.420 nan 0.000 0.271 13 P C -2.071 175.229 177.300 0.001 0.000 1.218 13 P CA -1.019 62.084 63.100 0.006 0.000 0.780 13 P CB 0.081 31.785 31.700 0.006 0.000 0.901 14 P HA -0.243 nan 4.420 nan 0.000 0.222 14 P C 1.325 178.606 177.300 -0.032 0.000 1.157 14 P CA 2.248 65.344 63.100 -0.007 0.000 0.905 14 P CB -0.415 31.288 31.700 0.005 0.000 0.792 15 G N -2.095 106.685 108.800 -0.033 0.000 2.956 15 G HA2 -0.039 3.926 3.960 0.010 0.000 0.207 15 G HA3 -0.039 3.926 3.960 0.010 0.000 0.207 15 G C 0.115 174.985 174.900 -0.050 0.000 1.162 15 G CA 0.159 45.224 45.100 -0.059 0.000 0.796 15 G HN 0.233 nan 8.290 nan 0.000 0.527 16 T N 2.770 117.305 114.554 -0.031 0.000 2.737 16 T HA 0.301 4.657 4.350 0.010 0.000 0.296 16 T C 0.096 174.785 174.700 -0.017 0.000 0.922 16 T CA -0.374 61.715 62.100 -0.018 0.000 1.079 16 T CB 1.331 70.196 68.868 -0.005 0.000 0.892 16 T HN -0.162 nan 8.240 nan 0.000 0.514 17 L N 5.399 126.614 121.223 -0.014 0.000 2.375 17 L HA 0.329 4.675 4.340 0.010 0.000 0.276 17 L C -0.087 176.798 176.870 0.025 0.000 1.162 17 L CA -0.138 54.698 54.840 -0.006 0.000 0.991 17 L CB -0.916 41.135 42.059 -0.014 0.000 1.315 17 L HN 0.379 nan 8.230 nan 0.000 0.431 18 V N 2.989 122.924 119.914 0.036 0.000 2.417 18 V HA 0.254 4.379 4.120 0.010 0.000 0.291 18 V C -0.261 175.894 176.094 0.102 0.000 1.024 18 V CA -0.941 61.396 62.300 0.063 0.000 0.861 18 V CB 1.907 33.751 31.823 0.035 0.000 0.985 18 V HN 0.476 nan 8.190 nan 0.000 0.436 19 Y N 4.387 124.699 120.300 0.020 0.000 2.480 19 Y HA 0.290 4.846 4.550 0.010 0.000 0.341 19 Y C 1.429 177.346 175.900 0.029 0.000 1.031 19 Y CA -0.164 57.954 58.100 0.030 0.000 1.295 19 Y CB 1.253 39.757 38.460 0.073 0.000 1.162 19 Y HN 0.781 nan 8.280 nan 0.000 0.523 20 T N 1.982 116.257 114.554 -0.464 0.000 3.206 20 T HA 0.359 4.715 4.350 0.010 0.000 0.253 20 T C 1.022 175.356 174.700 -0.609 0.000 1.042 20 T CA 0.071 61.936 62.100 -0.391 0.000 0.931 20 T CB -0.364 68.399 68.868 -0.176 0.000 1.029 20 T HN 0.719 nan 8.240 nan 0.000 0.564 21 G N 2.075 109.990 108.800 -1.475 0.000 2.679 21 G HA2 0.410 4.375 3.960 0.010 0.000 0.202 21 G HA3 0.410 4.375 3.960 0.010 0.000 0.202 21 G C 0.596 175.251 174.900 -0.409 0.000 1.566 21 G CA 0.122 44.655 45.100 -0.945 0.000 1.074 21 G HN 0.504 nan 8.290 nan 0.000 0.564 22 K N -1.755 118.579 120.400 -0.110 0.000 2.612 22 K HA 0.096 4.422 4.320 0.010 0.000 0.199 22 K C -1.203 175.260 176.600 -0.230 0.000 1.520 22 K CA -0.276 55.892 56.287 -0.198 0.000 1.039 22 K CB 0.279 32.560 32.500 -0.364 0.000 1.286 22 K HN 0.361 nan 8.250 nan 0.000 0.622 23 Y N 2.086 122.565 120.300 0.298 0.000 2.385 23 Y HA 0.450 5.005 4.550 0.009 0.000 0.341 23 Y C 0.779 176.722 175.900 0.070 0.000 0.965 23 Y CA -0.662 57.538 58.100 0.167 0.000 1.180 23 Y CB 1.437 39.996 38.460 0.165 0.000 1.139 23 Y HN -0.076 nan 8.280 nan 0.000 0.502 24 R N 1.688 122.172 120.500 -0.027 0.000 2.572 24 R HA 0.123 4.469 4.340 0.010 0.000 0.370 24 R C 0.627 176.619 176.300 -0.513 0.000 1.005 24 R CA -0.033 55.720 56.100 -0.577 0.000 1.146 24 R CB 0.723 30.797 30.300 -0.376 0.000 1.390 24 R HN 0.696 nan 8.270 nan 0.000 0.553 25 E N 1.453 121.582 120.200 -0.118 0.000 1.997 25 E HA -0.104 4.252 4.350 0.010 0.000 0.196 25 E C 0.174 176.828 176.600 0.089 0.000 0.990 25 E CA 1.060 57.461 56.400 0.001 0.000 0.845 25 E CB -0.005 29.739 29.700 0.072 0.000 0.795 25 E HN 0.069 nan 8.360 nan 0.000 0.479 26 D N -0.929 119.571 120.400 0.167 0.000 2.388 26 D HA 0.402 5.048 4.640 0.010 0.000 0.254 26 D C -1.304 175.216 176.300 0.365 0.000 1.111 26 D CA -0.409 53.716 54.000 0.208 0.000 0.993 26 D CB 0.896 41.758 40.800 0.104 0.000 1.118 26 D HN -0.085 nan 8.370 nan 0.000 0.502 27 F N 0.456 120.454 119.950 0.080 0.000 2.635 27 F HA 0.430 4.962 4.527 0.009 0.000 0.314 27 F C -1.517 174.269 175.800 -0.023 0.000 1.119 27 F CA -0.458 57.544 58.000 0.003 0.000 1.000 27 F CB 1.412 40.396 39.000 -0.026 0.000 1.278 27 F HN 0.277 nan 8.300 nan 0.000 0.446 28 E N 5.817 125.434 120.200 -0.973 0.000 2.381 28 E HA 0.449 4.805 4.350 0.010 0.000 0.286 28 E C -1.620 174.497 176.600 -0.805 0.000 0.960 28 E CA -0.591 55.348 56.400 -0.768 0.000 0.793 28 E CB 2.547 32.030 29.700 -0.361 0.000 1.225 28 E HN 0.632 nan 8.360 nan 0.000 0.420 29 I N 1.741 121.931 120.570 -0.633 0.000 2.607 29 I HA 0.401 4.577 4.170 0.010 0.000 0.305 29 I C -0.244 175.640 176.117 -0.389 0.000 0.995 29 I CA -0.395 60.636 61.300 -0.448 0.000 1.148 29 I CB 1.762 39.574 38.000 -0.313 0.000 1.323 29 I HN 0.413 nan 8.210 nan 0.000 0.461 30 E N 4.072 123.995 120.200 -0.462 0.000 2.294 30 E HA 0.437 4.793 4.350 0.010 0.000 0.272 30 E C -1.936 174.236 176.600 -0.713 0.000 0.896 30 E CA -0.441 55.633 56.400 -0.543 0.000 0.802 30 E CB 2.164 31.562 29.700 -0.503 0.000 1.267 30 E HN 0.302 nan 8.360 nan 0.000 0.406 31 V N 5.048 124.426 119.914 -0.894 0.000 2.547 31 V HA 0.543 4.669 4.120 0.010 0.000 0.299 31 V C 0.049 175.701 176.094 -0.737 0.000 1.040 31 V CA -0.459 61.275 62.300 -0.942 0.000 0.913 31 V CB 1.737 32.725 31.823 -1.391 0.000 0.992 31 V HN 0.744 nan 8.190 nan 0.000 0.449 32 M N 4.944 124.244 119.600 -0.500 0.000 2.165 32 M HA 0.404 4.890 4.480 0.010 0.000 0.283 32 M C -0.783 175.521 176.300 0.006 0.000 0.978 32 M CA -0.154 55.050 55.300 -0.159 0.000 0.948 32 M CB 1.733 34.316 32.600 -0.027 0.000 1.599 32 M HN 0.746 nan 8.290 nan 0.000 0.450 33 N N 3.830 122.563 118.700 0.054 0.000 2.321 33 N HA 0.639 5.384 4.740 0.010 0.000 0.299 33 N C -2.033 173.661 175.510 0.306 0.000 1.048 33 N CA -0.179 52.937 53.050 0.109 0.000 0.836 33 N CB 2.110 40.675 38.487 0.129 0.000 1.269 33 N HN 0.667 nan 8.380 nan 0.000 0.486 34 Y N -0.019 120.385 120.300 0.174 0.000 2.638 34 Y HA 0.636 5.192 4.550 0.009 0.000 0.335 34 Y C -0.989 174.999 175.900 0.146 0.000 1.155 34 Y CA -0.916 57.302 58.100 0.195 0.000 1.046 34 Y CB 0.938 39.501 38.460 0.171 0.000 1.303 34 Y HN 0.528 nan 8.280 nan 0.000 0.460 35 S N 1.092 116.975 115.700 0.304 0.000 2.819 35 S HA 0.416 4.891 4.470 0.010 0.000 0.299 35 S C 0.061 174.793 174.600 0.220 0.000 1.192 35 S CA -0.222 58.093 58.200 0.191 0.000 0.847 35 S CB 1.263 64.530 63.200 0.112 0.000 1.224 35 S HN 1.162 nan 8.310 nan 0.000 0.537 36 I N 1.379 122.035 120.570 0.143 0.000 2.286 36 I HA -0.034 4.141 4.170 0.010 0.000 0.248 36 I C 2.059 178.243 176.117 0.111 0.000 1.115 36 I CA 1.756 63.123 61.300 0.112 0.000 1.392 36 I CB -0.518 37.525 38.000 0.071 0.000 1.065 36 I HN 0.783 nan 8.210 nan 0.000 0.418 37 E N 0.474 120.740 120.200 0.111 0.000 2.011 37 E HA -0.065 4.291 4.350 0.010 0.000 0.191 37 E C 0.753 177.437 176.600 0.140 0.000 0.980 37 E CA 1.119 57.582 56.400 0.105 0.000 0.814 37 E CB -0.060 29.690 29.700 0.083 0.000 0.775 37 E HN 0.722 nan 8.360 nan 0.000 0.454 38 E N -0.315 119.983 120.200 0.163 0.000 2.423 38 E HA 0.467 4.823 4.350 0.010 0.000 0.269 38 E C -1.100 175.686 176.600 0.309 0.000 0.948 38 E CA -0.969 55.556 56.400 0.209 0.000 0.802 38 E CB 1.471 31.245 29.700 0.124 0.000 1.339 38 E HN 0.066 nan 8.360 nan 0.000 0.445 39 F N -0.533 119.485 119.950 0.114 0.000 2.588 39 F HA 0.681 5.214 4.527 0.010 0.000 0.310 39 F C -1.265 174.602 175.800 0.113 0.000 1.082 39 F CA -0.909 57.174 58.000 0.138 0.000 0.929 39 F CB 1.696 40.771 39.000 0.124 0.000 1.254 39 F HN 0.675 nan 8.300 nan 0.000 0.455 40 R N 2.405 122.879 120.500 -0.045 0.000 2.854 40 R HA 0.818 5.164 4.340 0.010 0.000 0.271 40 R C -1.857 174.458 176.300 0.025 0.000 0.994 40 R CA -0.870 55.121 56.100 -0.181 0.000 0.945 40 R CB 2.516 32.834 30.300 0.031 0.000 1.194 40 R HN 0.914 nan 8.270 nan 0.000 0.476 41 E N 1.558 121.763 120.200 0.009 0.000 2.347 41 E HA 0.490 4.846 4.350 0.010 0.000 0.285 41 E C -1.438 175.204 176.600 0.069 0.000 0.925 41 E CA -0.985 55.415 56.400 0.001 0.000 0.779 41 E CB 1.483 31.258 29.700 0.124 0.000 1.233 41 E HN 0.588 nan 8.360 nan 0.000 0.414 42 F N -0.287 119.599 119.950 -0.107 0.000 2.713 42 F HA 0.686 5.219 4.527 0.010 0.000 0.311 42 F C -1.519 174.198 175.800 -0.138 0.000 1.141 42 F CA -1.160 56.781 58.000 -0.098 0.000 0.939 42 F CB 1.453 40.416 39.000 -0.061 0.000 1.325 42 F HN 0.315 nan 8.300 nan 0.000 0.453 43 K N 0.691 121.176 120.400 0.141 0.000 2.208 43 K HA 0.767 5.093 4.320 0.010 0.000 0.247 43 K C -0.877 175.826 176.600 0.173 0.000 0.953 43 K CA -0.932 55.364 56.287 0.014 0.000 0.837 43 K CB 2.174 34.635 32.500 -0.065 0.000 1.131 43 K HN 0.909 nan 8.250 nan 0.000 0.431 44 T N -1.419 113.176 114.554 0.069 0.000 2.762 44 T HA 0.306 4.662 4.350 0.010 0.000 0.301 44 T C -0.462 174.223 174.700 -0.025 0.000 1.299 44 T CA -0.399 61.750 62.100 0.081 0.000 1.005 44 T CB 1.518 70.500 68.868 0.190 0.000 1.377 44 T HN 0.704 nan 8.240 nan 0.000 0.504 45 T N -0.778 113.803 114.554 0.045 0.000 3.209 45 T HA 0.332 4.688 4.350 0.010 0.000 0.295 45 T C -0.417 174.437 174.700 0.257 0.000 0.977 45 T CA -0.137 62.049 62.100 0.143 0.000 0.922 45 T CB -0.115 68.901 68.868 0.247 0.000 1.152 45 T HN 0.549 nan 8.240 nan 0.000 0.527 46 D N 0.984 121.469 120.400 0.141 0.000 2.349 46 D HA 0.363 5.009 4.640 0.010 0.000 0.232 46 D C 1.240 177.605 176.300 0.108 0.000 1.071 46 D CA -0.662 53.405 54.000 0.113 0.000 0.832 46 D CB 1.937 42.773 40.800 0.060 0.000 1.086 46 D HN -0.058 nan 8.370 nan 0.000 0.504 47 V N 4.389 124.367 119.914 0.107 0.000 2.379 47 V HA -0.125 4.000 4.120 0.010 0.000 0.245 47 V C 1.581 177.694 176.094 0.031 0.000 1.044 47 V CA 1.521 63.872 62.300 0.084 0.000 1.036 47 V CB -0.381 31.494 31.823 0.087 0.000 0.664 47 V HN 0.589 nan 8.190 nan 0.000 0.453 48 E N 1.118 121.317 120.200 -0.001 0.000 2.273 48 E HA -0.191 4.165 4.350 0.010 0.000 0.198 48 E C 2.367 178.942 176.600 -0.041 0.000 1.002 48 E CA 1.581 57.947 56.400 -0.057 0.000 0.828 48 E CB -0.534 29.136 29.700 -0.050 0.000 0.747 48 E HN 0.883 nan 8.360 nan 0.000 0.491 49 S N 0.367 116.084 115.700 0.030 0.000 2.436 49 S HA -0.079 4.397 4.470 0.010 0.000 0.228 49 S C 2.154 176.893 174.600 0.232 0.000 1.014 49 S CA 0.957 59.205 58.200 0.081 0.000 0.950 49 S CB -0.343 62.906 63.200 0.083 0.000 0.784 49 S HN 0.219 nan 8.310 nan 0.000 0.504 50 V N -0.147 119.911 119.914 0.240 0.000 2.992 50 V HA 0.264 4.390 4.120 0.010 0.000 0.250 50 V C 2.107 178.392 176.094 0.319 0.000 1.090 50 V CA 0.555 63.082 62.300 0.378 0.000 1.101 50 V CB -0.955 30.970 31.823 0.169 0.000 0.743 50 V HN 0.467 nan 8.190 nan 0.000 0.468 51 L N 0.721 121.958 121.223 0.022 0.000 2.079 51 L HA -0.043 4.303 4.340 0.010 0.000 0.210 51 L C 0.345 177.131 176.870 -0.140 0.000 1.081 51 L CA 1.885 56.555 54.840 -0.283 0.000 0.752 51 L CB -2.356 39.120 42.059 -0.972 0.000 0.896 51 L HN 0.348 nan 8.230 nan 0.000 0.433 52 P HA -0.219 nan 4.420 nan 0.000 0.217 52 P C 1.507 178.789 177.300 -0.029 0.000 1.148 52 P CA 1.623 64.681 63.100 -0.070 0.000 0.828 52 P CB -0.171 31.404 31.700 -0.209 0.000 0.783 53 F N 0.196 120.204 119.950 0.098 0.000 2.408 53 F HA -0.060 4.473 4.527 0.010 0.000 0.300 53 F C 2.693 178.588 175.800 0.158 0.000 1.090 53 F CA 0.810 58.887 58.000 0.127 0.000 1.427 53 F CB -0.841 38.242 39.000 0.139 0.000 1.070 53 F HN -0.150 nan 8.300 nan 0.000 0.549 54 R N 0.557 121.234 120.500 0.294 0.000 2.185 54 R HA -0.203 4.143 4.340 0.010 0.000 0.247 54 R C 0.516 176.874 176.300 0.097 0.000 1.159 54 R CA 1.910 58.068 56.100 0.097 0.000 0.988 54 R CB -0.283 29.779 30.300 -0.397 0.000 0.871 54 R HN 0.205 nan 8.270 nan 0.000 0.458 55 D N -0.306 120.144 120.400 0.084 0.000 2.440 55 D HA 0.103 4.749 4.640 0.010 0.000 0.216 55 D C -0.291 176.044 176.300 0.058 0.000 1.150 55 D CA 0.032 54.059 54.000 0.046 0.000 0.832 55 D CB 0.690 41.492 40.800 0.004 0.000 0.992 55 D HN -0.012 nan 8.370 nan 0.000 0.502 56 S N 0.425 116.188 115.700 0.105 0.000 2.554 56 S HA -0.022 4.454 4.470 0.010 0.000 0.290 56 S C 1.564 176.208 174.600 0.074 0.000 1.309 56 S CA 0.148 58.410 58.200 0.105 0.000 1.047 56 S CB 0.802 64.112 63.200 0.184 0.000 0.828 56 S HN 0.332 nan 8.310 nan 0.000 0.509 57 S N 0.481 116.213 115.700 0.054 0.000 2.548 57 S HA 0.097 4.573 4.470 0.010 0.000 0.215 57 S C 0.638 175.258 174.600 0.033 0.000 0.976 57 S CA 0.084 58.309 58.200 0.042 0.000 0.908 57 S CB -0.227 62.993 63.200 0.032 0.000 0.781 57 S HN 0.811 nan 8.310 nan 0.000 0.519 58 T N -0.234 114.341 114.554 0.034 0.000 2.856 58 T HA 0.626 4.981 4.350 0.010 0.000 0.283 58 T C -3.395 171.258 174.700 -0.078 0.000 1.008 58 T CA -2.634 59.455 62.100 -0.017 0.000 0.997 58 T CB 1.306 70.174 68.868 -0.001 0.000 0.992 58 T HN -0.182 nan 8.240 nan 0.000 0.454 59 P HA 0.184 nan 4.420 nan 0.000 0.263 59 P C -0.524 176.578 177.300 -0.331 0.000 1.175 59 P CA 0.256 63.147 63.100 -0.348 0.000 0.761 59 P CB 0.228 31.490 31.700 -0.731 0.000 0.794 60 T N 2.095 116.590 114.554 -0.097 0.000 2.933 60 T HA 0.395 4.751 4.350 0.010 0.000 0.305 60 T C -1.709 173.059 174.700 0.113 0.000 1.092 60 T CA -0.378 61.714 62.100 -0.012 0.000 1.008 60 T CB 1.089 69.958 68.868 0.003 0.000 1.102 60 T HN 0.358 nan 8.240 nan 0.000 0.469 61 W N 4.989 126.217 121.300 -0.121 0.000 2.443 61 W HA 0.619 5.285 4.660 0.010 0.000 0.303 61 W C -1.795 174.570 176.519 -0.255 0.000 0.991 61 W CA -2.260 54.998 57.345 -0.145 0.000 1.522 61 W CB -0.304 29.108 29.460 -0.081 0.000 1.315 61 W HN 0.569 nan 8.180 nan 0.000 0.419 62 I N 6.054 126.575 120.570 -0.081 0.000 2.396 62 I HA 0.065 4.241 4.170 0.010 0.000 0.289 62 I C 0.260 176.173 176.117 -0.339 0.000 1.056 62 I CA -0.053 61.059 61.300 -0.313 0.000 1.365 62 I CB 0.491 38.327 38.000 -0.272 0.000 1.407 62 I HN 0.322 nan 8.210 nan 0.000 0.509 63 N N 8.333 126.731 118.700 -0.504 0.000 2.518 63 N HA 0.419 5.165 4.740 0.010 0.000 0.254 63 N C -1.077 174.198 175.510 -0.392 0.000 0.979 63 N CA -0.399 52.405 53.050 -0.409 0.000 0.930 63 N CB 0.838 39.034 38.487 -0.485 0.000 1.152 63 N HN 0.450 nan 8.380 nan 0.000 0.505 64 I N 2.725 123.055 120.570 -0.398 0.000 2.297 64 I HA 0.225 4.401 4.170 0.010 0.000 0.291 64 I C -0.004 176.001 176.117 -0.187 0.000 1.033 64 I CA -0.290 60.813 61.300 -0.328 0.000 1.253 64 I CB 1.137 38.931 38.000 -0.343 0.000 1.396 64 I HN 0.355 nan 8.210 nan 0.000 0.476 65 T N 4.110 118.543 114.554 -0.201 0.000 2.824 65 T HA 0.587 4.943 4.350 0.010 0.000 0.280 65 T C 0.371 175.057 174.700 -0.023 0.000 0.995 65 T CA -0.558 61.486 62.100 -0.094 0.000 1.009 65 T CB 1.548 70.349 68.868 -0.112 0.000 0.955 65 T HN 0.971 nan 8.240 nan 0.000 0.452 66 G N 2.532 111.362 108.800 0.050 0.000 2.898 66 G HA2 -0.160 3.806 3.960 0.010 0.000 0.267 66 G HA3 -0.160 3.806 3.960 0.010 0.000 0.267 66 G C 0.308 175.134 174.900 -0.124 0.000 1.061 66 G CA -0.133 45.009 45.100 0.071 0.000 1.230 66 G HN 0.990 nan 8.290 nan 0.000 0.569 67 I N -1.240 119.239 120.570 -0.151 0.000 3.735 67 I HA 0.200 4.376 4.170 0.010 0.000 0.310 67 I C 1.883 177.745 176.117 -0.425 0.000 1.270 67 I CA 0.569 61.772 61.300 -0.161 0.000 1.207 67 I CB -0.531 37.482 38.000 0.023 0.000 1.013 67 I HN 0.513 nan 8.210 nan 0.000 0.452 68 H N -0.102 118.597 119.070 -0.618 0.000 2.489 68 H HA 0.102 4.663 4.556 0.009 0.000 0.293 68 H C 1.018 176.230 175.328 -0.194 0.000 1.066 68 H CA 0.507 56.206 56.048 -0.583 0.000 1.305 68 H CB -0.383 29.131 29.762 -0.414 0.000 1.386 68 H HN 0.117 nan 8.280 nan 0.000 0.551 69 R N 2.429 122.550 120.500 -0.632 0.000 4.154 69 R HA -0.008 4.337 4.340 0.010 0.000 0.186 69 R C 1.081 177.267 176.300 -0.190 0.000 1.750 69 R CA 0.716 56.559 56.100 -0.427 0.000 1.431 69 R CB -0.930 28.962 30.300 -0.680 0.000 1.383 69 R HN 0.748 nan 8.270 nan 0.000 0.788 70 T N -1.710 112.788 114.554 -0.093 0.000 2.737 70 T HA -0.223 4.132 4.350 0.010 0.000 0.269 70 T C 1.374 176.056 174.700 -0.030 0.000 1.040 70 T CA 1.720 63.803 62.100 -0.028 0.000 1.142 70 T CB -0.039 68.838 68.868 0.016 0.000 0.861 70 T HN 0.494 nan 8.240 nan 0.000 0.456 71 D N 1.374 121.741 120.400 -0.054 0.000 2.158 71 D HA -0.127 4.519 4.640 0.010 0.000 0.197 71 D C 2.152 178.435 176.300 -0.028 0.000 0.995 71 D CA 1.298 55.272 54.000 -0.044 0.000 0.846 71 D CB -0.685 40.075 40.800 -0.067 0.000 0.941 71 D HN 0.485 nan 8.370 nan 0.000 0.456 72 V N 1.134 121.019 119.914 -0.048 0.000 2.323 72 V HA -0.193 3.932 4.120 0.010 0.000 0.244 72 V C 2.981 179.127 176.094 0.087 0.000 1.041 72 V CA 1.007 63.319 62.300 0.020 0.000 1.025 72 V CB -0.382 31.472 31.823 0.051 0.000 0.656 72 V HN 0.090 nan 8.190 nan 0.000 0.451 73 V N -0.020 119.951 119.914 0.094 0.000 2.332 73 V HA -0.374 3.751 4.120 0.010 0.000 0.248 73 V C 2.477 178.617 176.094 0.077 0.000 1.055 73 V CA 2.514 64.898 62.300 0.140 0.000 1.038 73 V CB -0.697 31.172 31.823 0.076 0.000 0.651 73 V HN 0.647 nan 8.190 nan 0.000 0.450 74 Q N -0.084 119.737 119.800 0.035 0.000 2.096 74 Q HA -0.298 4.048 4.340 0.010 0.000 0.204 74 Q C 2.360 178.398 176.000 0.063 0.000 0.982 74 Q CA 2.229 58.047 55.803 0.026 0.000 0.850 74 Q CB -0.078 28.667 28.738 0.012 0.000 0.901 74 Q HN 0.524 nan 8.270 nan 0.000 0.422 75 R N -0.355 120.190 120.500 0.076 0.000 2.062 75 R HA -0.081 4.265 4.340 0.010 0.000 0.231 75 R C 2.091 178.495 176.300 0.174 0.000 1.136 75 R CA 1.762 57.922 56.100 0.101 0.000 0.948 75 R CB -0.740 29.598 30.300 0.063 0.000 0.845 75 R HN 0.199 nan 8.270 nan 0.000 0.430 76 V N 0.576 120.602 119.914 0.186 0.000 2.287 76 V HA -0.184 3.942 4.120 0.010 0.000 0.248 76 V C 2.308 178.609 176.094 0.345 0.000 1.053 76 V CA 2.134 64.611 62.300 0.295 0.000 1.027 76 V CB -1.352 30.592 31.823 0.201 0.000 0.646 76 V HN 0.662 nan 8.190 nan 0.000 0.447 77 G N -0.329 108.581 108.800 0.183 0.000 2.586 77 G HA2 -0.310 3.655 3.960 0.010 0.000 0.218 77 G HA3 -0.310 3.655 3.960 0.010 0.000 0.218 77 G C 1.441 176.406 174.900 0.109 0.000 1.216 77 G CA 1.213 46.359 45.100 0.078 0.000 0.786 77 G HN 0.575 nan 8.290 nan 0.000 0.583 78 E N -0.515 119.755 120.200 0.117 0.000 2.085 78 E HA -0.134 4.222 4.350 0.010 0.000 0.194 78 E C 2.149 178.832 176.600 0.138 0.000 0.994 78 E CA 0.938 57.401 56.400 0.104 0.000 0.801 78 E CB -0.262 29.497 29.700 0.098 0.000 0.743 78 E HN 0.450 nan 8.360 nan 0.000 0.453 79 F N 0.059 120.053 119.950 0.073 0.000 2.171 79 F HA -0.157 4.376 4.527 0.009 0.000 0.300 79 F C 1.505 177.269 175.800 -0.060 0.000 1.090 79 F CA 1.328 59.335 58.000 0.013 0.000 1.293 79 F CB -0.005 39.007 39.000 0.020 0.000 1.013 79 F HN -0.071 nan 8.300 nan 0.000 0.486 80 F N 0.231 120.238 119.950 0.094 0.000 2.797 80 F HA 0.251 4.784 4.527 0.010 0.000 0.302 80 F C 1.673 177.398 175.800 -0.125 0.000 1.130 80 F CA 0.563 58.547 58.000 -0.027 0.000 1.387 80 F CB -0.309 38.697 39.000 0.010 0.000 1.107 80 F HN 0.074 nan 8.300 nan 0.000 0.577 81 G N 1.636 110.451 108.800 0.024 0.000 2.212 81 G HA2 -0.307 3.658 3.960 0.010 0.000 0.255 81 G HA3 -0.307 3.658 3.960 0.010 0.000 0.255 81 G C -0.041 174.816 174.900 -0.071 0.000 1.062 81 G CA -0.354 44.735 45.100 -0.019 0.000 0.815 81 G HN 0.319 nan 8.290 nan 0.000 0.497 82 I N 0.753 121.228 120.570 -0.160 0.000 2.342 82 I HA 0.246 4.422 4.170 0.010 0.000 0.291 82 I C 1.099 177.146 176.117 -0.117 0.000 1.010 82 I CA -1.195 59.897 61.300 -0.348 0.000 1.308 82 I CB 0.779 38.484 38.000 -0.492 0.000 1.400 82 I HN 0.251 nan 8.210 nan 0.000 0.488 83 H N 9.351 128.315 119.070 -0.176 0.000 3.140 83 H HA -0.010 4.551 4.556 0.009 0.000 0.316 83 H C -1.827 173.408 175.328 -0.155 0.000 0.986 83 H CA -1.450 54.517 56.048 -0.134 0.000 1.397 83 H CB 0.746 30.425 29.762 -0.138 0.000 1.377 83 H HN 0.328 nan 8.280 nan 0.000 0.585 84 P HA -0.199 nan 4.420 nan 0.000 0.217 84 P C 1.768 178.816 177.300 -0.421 0.000 1.151 84 P CA 1.292 64.207 63.100 -0.308 0.000 0.849 84 P CB 0.168 31.748 31.700 -0.200 0.000 0.787 85 L N -1.434 119.333 121.223 -0.760 0.000 2.079 85 L HA -0.168 4.177 4.340 0.010 0.000 0.210 85 L C 2.312 179.029 176.870 -0.256 0.000 1.081 85 L CA 1.372 55.957 54.840 -0.426 0.000 0.752 85 L CB -0.916 40.933 42.059 -0.350 0.000 0.896 85 L HN -0.089 nan 8.230 nan 0.000 0.433 86 V N -0.091 119.623 119.914 -0.335 0.000 2.307 86 V HA -0.264 3.861 4.120 0.010 0.000 0.245 86 V C 2.377 178.165 176.094 -0.511 0.000 1.045 86 V CA 1.453 63.460 62.300 -0.489 0.000 1.024 86 V CB -0.373 31.014 31.823 -0.727 0.000 0.651 86 V HN 0.336 nan 8.190 nan 0.000 0.449 87 L N -0.012 120.966 121.223 -0.408 0.000 2.043 87 L HA -0.253 4.092 4.340 0.010 0.000 0.212 87 L C 2.607 179.350 176.870 -0.211 0.000 1.075 87 L CA 2.134 56.779 54.840 -0.325 0.000 0.752 87 L CB -0.633 41.287 42.059 -0.232 0.000 0.891 87 L HN 0.451 nan 8.230 nan 0.000 0.432 88 E N 0.184 120.287 120.200 -0.163 0.000 2.106 88 E HA -0.233 4.123 4.350 0.010 0.000 0.192 88 E C 1.598 178.170 176.600 -0.046 0.000 0.984 88 E CA 1.298 57.646 56.400 -0.087 0.000 0.806 88 E CB 0.147 29.801 29.700 -0.078 0.000 0.750 88 E HN 0.443 nan 8.360 nan 0.000 0.458 89 D N 0.507 120.888 120.400 -0.033 0.000 2.144 89 D HA -0.141 4.505 4.640 0.010 0.000 0.200 89 D C 2.001 178.367 176.300 0.110 0.000 0.978 89 D CA 0.813 54.868 54.000 0.092 0.000 0.833 89 D CB -0.193 40.773 40.800 0.277 0.000 0.961 89 D HN 0.313 nan 8.370 nan 0.000 0.470 90 I N 0.428 121.004 120.570 0.009 0.000 2.163 90 I HA -0.259 3.916 4.170 0.010 0.000 0.243 90 I C 2.136 178.255 176.117 0.002 0.000 1.085 90 I CA 0.988 62.260 61.300 -0.046 0.000 1.347 90 I CB -0.208 37.557 38.000 -0.392 0.000 1.044 90 I HN -0.009 nan 8.210 nan 0.000 0.408 91 L N -0.192 121.033 121.223 0.003 0.000 2.418 91 L HA -0.002 4.344 4.340 0.010 0.000 0.218 91 L C 1.026 177.945 176.870 0.081 0.000 1.125 91 L CA 0.165 55.070 54.840 0.108 0.000 0.835 91 L CB -0.493 41.624 42.059 0.096 0.000 0.953 91 L HN 0.253 nan 8.230 nan 0.000 0.454 92 N N 0.736 119.434 118.700 -0.004 0.000 2.419 92 N HA 0.125 4.871 4.740 0.010 0.000 0.264 92 N C 0.114 175.529 175.510 -0.158 0.000 1.031 92 N CA -0.063 52.926 53.050 -0.101 0.000 0.951 92 N CB 1.951 40.410 38.487 -0.046 0.000 1.101 92 N HN -0.048 nan 8.380 nan 0.000 0.488 93 V N 1.136 120.813 119.914 -0.394 0.000 3.085 93 V HA 0.400 4.525 4.120 0.010 0.000 0.345 93 V C -0.450 175.443 176.094 -0.334 0.000 1.397 93 V CA -0.393 61.737 62.300 -0.284 0.000 1.165 93 V CB -0.608 31.133 31.823 -0.136 0.000 1.153 93 V HN 0.536 nan 8.190 nan 0.000 0.495 94 H N 1.626 120.705 119.070 0.015 0.000 2.685 94 H HA 0.789 5.351 4.556 0.010 0.000 0.307 94 H C -0.721 174.625 175.328 0.030 0.000 1.017 94 H CA -0.134 55.925 56.048 0.019 0.000 1.237 94 H CB 1.360 31.125 29.762 0.006 0.000 1.409 94 H HN 0.549 nan 8.280 nan 0.000 0.488 95 Q N 1.894 121.764 119.800 0.116 0.000 2.616 95 Q HA 0.104 4.450 4.340 0.010 0.000 0.254 95 Q C -0.895 175.147 176.000 0.070 0.000 0.975 95 Q CA -0.776 55.073 55.803 0.077 0.000 0.976 95 Q CB 2.703 31.470 28.738 0.048 0.000 1.594 95 Q HN 0.595 nan 8.270 nan 0.000 0.425 96 R N 3.025 123.564 120.500 0.065 0.000 2.502 96 R HA 0.134 4.480 4.340 0.010 0.000 0.292 96 R C -2.302 174.018 176.300 0.033 0.000 0.998 96 R CA -0.286 55.850 56.100 0.060 0.000 1.056 96 R CB 0.271 30.604 30.300 0.055 0.000 0.939 96 R HN 0.231 nan 8.270 nan 0.000 0.411 97 P HA -0.001 nan 4.420 nan 0.000 0.267 97 P C -1.248 176.031 177.300 -0.036 0.000 1.201 97 P CA 0.371 63.470 63.100 -0.001 0.000 0.775 97 P CB 0.476 32.197 31.700 0.035 0.000 0.854 98 K N -1.131 119.206 120.400 -0.106 0.000 2.711 98 K HA 0.625 4.950 4.320 0.010 0.000 0.294 98 K C -1.984 174.479 176.600 -0.228 0.000 1.037 98 K CA -0.994 55.215 56.287 -0.130 0.000 0.858 98 K CB 0.701 33.140 32.500 -0.101 0.000 1.521 98 K HN 0.046 nan 8.250 nan 0.000 0.386 99 V N 0.309 120.086 119.914 -0.229 0.000 2.709 99 V HA 0.524 4.649 4.120 0.010 0.000 0.308 99 V C -1.116 174.755 176.094 -0.371 0.000 1.062 99 V CA -0.710 61.373 62.300 -0.361 0.000 0.901 99 V CB 1.642 33.204 31.823 -0.435 0.000 1.003 99 V HN 0.808 nan 8.190 nan 0.000 0.425 100 E N 2.842 122.821 120.200 -0.368 0.000 2.256 100 E HA 0.567 4.923 4.350 0.010 0.000 0.268 100 E C -1.881 174.440 176.600 -0.466 0.000 0.877 100 E CA -0.531 55.679 56.400 -0.316 0.000 0.757 100 E CB 2.643 32.346 29.700 0.005 0.000 1.183 100 E HN 0.544 nan 8.360 nan 0.000 0.418 101 F N 2.619 122.378 119.950 -0.320 0.000 2.404 101 F HA 0.448 4.980 4.527 0.009 0.000 0.354 101 F C -0.215 175.284 175.800 -0.502 0.000 1.122 101 F CA -0.479 57.376 58.000 -0.242 0.000 1.080 101 F CB 0.568 39.462 39.000 -0.177 0.000 1.131 101 F HN 0.355 nan 8.300 nan 0.000 0.471 102 F N 0.959 120.827 119.950 -0.137 0.000 2.557 102 F HA 0.374 4.906 4.527 0.010 0.000 0.336 102 F C 1.515 177.190 175.800 -0.207 0.000 1.058 102 F CA -0.893 56.927 58.000 -0.300 0.000 0.988 102 F CB 0.645 39.166 39.000 -0.798 0.000 1.275 102 F HN 0.342 nan 8.300 nan 0.000 0.488 103 E N 0.859 121.088 120.200 0.049 0.000 2.164 103 E HA -0.299 4.056 4.350 0.010 0.000 0.233 103 E C 0.561 177.209 176.600 0.080 0.000 1.073 103 E CA 2.269 58.700 56.400 0.051 0.000 0.941 103 E CB -0.547 29.192 29.700 0.065 0.000 0.820 103 E HN 0.581 nan 8.360 nan 0.000 0.486 104 N N -0.978 117.799 118.700 0.129 0.000 2.338 104 N HA 0.170 4.915 4.740 0.010 0.000 0.251 104 N C -0.967 174.786 175.510 0.404 0.000 1.199 104 N CA -0.134 53.057 53.050 0.236 0.000 0.879 104 N CB 0.578 39.219 38.487 0.255 0.000 1.159 104 N HN 0.213 nan 8.380 nan 0.000 0.514 105 Y N -4.112 116.320 120.300 0.220 0.000 2.583 105 Y HA 0.515 5.070 4.550 0.009 0.000 0.330 105 Y C -1.624 174.465 175.900 0.316 0.000 1.185 105 Y CA -1.529 56.706 58.100 0.226 0.000 1.107 105 Y CB 0.434 38.988 38.460 0.157 0.000 1.344 105 Y HN -0.304 nan 8.280 nan 0.000 0.463 106 V N 3.752 123.904 119.914 0.397 0.000 2.481 106 V HA 0.429 4.554 4.120 0.010 0.000 0.286 106 V C -0.816 175.519 176.094 0.402 0.000 1.042 106 V CA -0.460 62.001 62.300 0.269 0.000 0.928 106 V CB 1.336 33.254 31.823 0.158 0.000 0.986 106 V HN 0.670 nan 8.190 nan 0.000 0.462 107 F N 6.327 126.375 119.950 0.163 0.000 2.458 107 F HA 0.771 5.304 4.527 0.010 0.000 0.336 107 F C -0.533 175.280 175.800 0.022 0.000 1.114 107 F CA -1.514 56.589 58.000 0.170 0.000 0.987 107 F CB 1.063 40.256 39.000 0.321 0.000 1.130 107 F HN 0.314 nan 8.300 nan 0.000 0.458 108 I N 6.233 126.543 120.570 -0.433 0.000 2.582 108 I HA 0.498 4.674 4.170 0.010 0.000 0.292 108 I C -1.293 174.494 176.117 -0.550 0.000 1.066 108 I CA -1.174 59.843 61.300 -0.472 0.000 1.053 108 I CB 2.267 40.169 38.000 -0.162 0.000 1.241 108 I HN 0.240 nan 8.210 nan 0.000 0.421 109 V N 6.407 126.046 119.914 -0.459 0.000 2.540 109 V HA 0.594 4.720 4.120 0.010 0.000 0.302 109 V C -0.223 175.816 176.094 -0.091 0.000 1.035 109 V CA -0.507 61.645 62.300 -0.247 0.000 0.873 109 V CB 1.917 33.595 31.823 -0.242 0.000 0.992 109 V HN 0.488 nan 8.190 nan 0.000 0.428 110 L N 3.562 124.782 121.223 -0.004 0.000 2.327 110 L HA 0.728 5.074 4.340 0.010 0.000 0.258 110 L C -0.493 176.408 176.870 0.051 0.000 1.024 110 L CA -1.060 53.810 54.840 0.050 0.000 0.825 110 L CB 2.368 44.486 42.059 0.098 0.000 1.386 110 L HN 0.415 nan 8.230 nan 0.000 0.417 111 K N 1.626 122.067 120.400 0.068 0.000 2.123 111 K HA 0.656 4.982 4.320 0.010 0.000 0.248 111 K C -1.056 175.496 176.600 -0.080 0.000 0.969 111 K CA -0.500 55.740 56.287 -0.078 0.000 0.882 111 K CB 2.222 34.580 32.500 -0.237 0.000 1.080 111 K HN 0.571 nan 8.250 nan 0.000 0.441 112 M N 2.366 121.783 119.600 -0.305 0.000 2.124 112 M HA 0.359 4.845 4.480 0.010 0.000 0.280 112 M C -1.667 174.402 176.300 -0.385 0.000 0.954 112 M CA -0.508 54.628 55.300 -0.272 0.000 0.958 112 M CB 0.755 33.250 32.600 -0.174 0.000 1.611 112 M HN 0.406 nan 8.290 nan 0.000 0.449 113 F N 1.314 121.107 119.950 -0.263 0.000 2.380 113 F HA 0.654 5.188 4.527 0.011 0.000 0.321 113 F C 0.544 176.283 175.800 -0.101 0.000 1.103 113 F CA -0.217 57.697 58.000 -0.143 0.000 1.067 113 F CB 1.990 40.904 39.000 -0.143 0.000 1.265 113 F HN 0.344 nan 8.300 nan 0.000 0.517 114 T N 1.083 115.773 114.554 0.227 0.000 2.879 114 T HA 0.247 4.602 4.350 0.010 0.000 0.290 114 T C -1.927 172.909 174.700 0.226 0.000 0.993 114 T CA -0.464 61.723 62.100 0.145 0.000 0.975 114 T CB 0.524 69.435 68.868 0.070 0.000 0.981 114 T HN 0.353 nan 8.240 nan 0.000 0.439 115 Y N 3.054 123.383 120.300 0.048 0.000 2.328 115 Y HA 0.469 5.025 4.550 0.010 0.000 0.337 115 Y C -0.309 175.606 175.900 0.024 0.000 0.966 115 Y CA -1.427 56.696 58.100 0.037 0.000 1.136 115 Y CB 1.022 39.492 38.460 0.016 0.000 1.170 115 Y HN 0.522 nan 8.280 nan 0.000 0.470 116 D N 5.662 125.823 120.400 -0.399 0.000 2.339 116 D HA 0.153 4.799 4.640 0.010 0.000 0.241 116 D C -0.302 175.623 176.300 -0.624 0.000 1.183 116 D CA -0.144 53.635 54.000 -0.367 0.000 0.859 116 D CB 0.523 41.176 40.800 -0.246 0.000 1.067 116 D HN 0.553 nan 8.370 nan 0.000 0.484 117 K N 2.687 122.893 120.400 -0.324 0.000 2.188 117 K HA -0.021 4.305 4.320 0.010 0.000 0.246 117 K C 1.575 178.042 176.600 -0.221 0.000 1.026 117 K CA 0.728 56.916 56.287 -0.164 0.000 0.871 117 K CB 0.369 32.882 32.500 0.022 0.000 1.042 117 K HN 0.757 nan 8.250 nan 0.000 0.509 118 N N -0.738 117.873 118.700 -0.148 0.000 2.309 118 N HA -0.323 4.423 4.740 0.010 0.000 0.227 118 N C -0.028 175.052 175.510 -0.717 0.000 0.815 118 N CA 1.674 54.522 53.050 -0.336 0.000 2.729 118 N CB -1.002 37.404 38.487 -0.134 0.000 0.821 118 N HN 0.327 nan 8.380 nan 0.000 0.479 119 L N 3.313 124.227 121.223 -0.515 0.000 2.353 119 L HA 0.362 4.708 4.340 0.010 0.000 0.269 119 L C -0.623 175.978 176.870 -0.448 0.000 1.085 119 L CA -0.920 53.648 54.840 -0.454 0.000 0.938 119 L CB -0.472 41.441 42.059 -0.243 0.000 1.312 119 L HN 0.136 nan 8.230 nan 0.000 0.429 120 H N 2.693 121.683 119.070 -0.134 0.000 3.356 120 H HA 0.438 5.000 4.556 0.010 0.000 0.260 120 H C -0.187 175.074 175.328 -0.111 0.000 1.570 120 H CA 0.125 56.079 56.048 -0.157 0.000 1.547 120 H CB -0.234 29.548 29.762 0.034 0.000 1.774 120 H HN 0.657 nan 8.280 nan 0.000 0.542 121 E N 2.812 122.877 120.200 -0.225 0.000 2.352 121 E HA 0.407 4.763 4.350 0.010 0.000 0.280 121 E C -1.847 174.731 176.600 -0.037 0.000 0.930 121 E CA -1.213 55.159 56.400 -0.046 0.000 0.765 121 E CB 1.313 30.979 29.700 -0.057 0.000 1.219 121 E HN 0.427 nan 8.360 nan 0.000 0.434 122 L N 1.552 122.868 121.223 0.154 0.000 2.409 122 L HA 0.718 5.064 4.340 0.010 0.000 0.272 122 L C -1.063 175.951 176.870 0.240 0.000 0.980 122 L CA -0.496 54.494 54.840 0.251 0.000 0.826 122 L CB 1.723 44.021 42.059 0.399 0.000 1.268 122 L HN 0.540 nan 8.230 nan 0.000 0.407 123 E N 2.904 123.240 120.200 0.226 0.000 2.222 123 E HA 0.599 4.954 4.350 0.010 0.000 0.267 123 E C -0.862 175.854 176.600 0.194 0.000 0.963 123 E CA -0.737 55.786 56.400 0.206 0.000 0.837 123 E CB 2.073 31.877 29.700 0.173 0.000 1.183 123 E HN 0.763 nan 8.360 nan 0.000 0.403 124 S N -0.004 115.737 115.700 0.068 0.000 2.634 124 S HA 0.533 5.008 4.470 0.010 0.000 0.296 124 S C -0.588 173.952 174.600 -0.100 0.000 1.104 124 S CA -0.888 57.179 58.200 -0.221 0.000 0.920 124 S CB 2.497 65.325 63.200 -0.621 0.000 1.111 124 S HN 0.552 nan 8.310 nan 0.000 0.493 125 E N 0.269 120.358 120.200 -0.185 0.000 2.266 125 E HA 0.309 4.664 4.350 0.010 0.000 0.268 125 E C -1.166 175.388 176.600 -0.078 0.000 0.879 125 E CA -0.578 55.770 56.400 -0.087 0.000 0.762 125 E CB 1.883 31.498 29.700 -0.141 0.000 1.199 125 E HN 0.729 nan 8.360 nan 0.000 0.422 126 Q N 2.560 122.366 119.800 0.011 0.000 2.259 126 Q HA 0.430 4.776 4.340 0.010 0.000 0.249 126 Q C -1.396 174.652 176.000 0.080 0.000 0.914 126 Q CA -0.634 55.186 55.803 0.028 0.000 0.904 126 Q CB 1.404 30.172 28.738 0.050 0.000 1.213 126 Q HN 0.335 nan 8.270 nan 0.000 0.428 127 V N 2.696 122.668 119.914 0.097 0.000 2.588 127 V HA 0.437 4.563 4.120 0.010 0.000 0.304 127 V C -0.759 175.427 176.094 0.153 0.000 1.042 127 V CA -0.756 61.643 62.300 0.165 0.000 0.877 127 V CB 1.909 33.868 31.823 0.227 0.000 0.996 127 V HN 0.824 nan 8.190 nan 0.000 0.425 128 S N 5.274 121.107 115.700 0.221 0.000 2.537 128 S HA 0.875 5.350 4.470 0.010 0.000 0.301 128 S C -0.645 174.149 174.600 0.323 0.000 1.092 128 S CA -0.657 57.683 58.200 0.234 0.000 1.048 128 S CB 1.653 65.025 63.200 0.286 0.000 1.053 128 S HN 0.528 nan 8.310 nan 0.000 0.501 129 L N 2.043 123.420 121.223 0.257 0.000 2.371 129 L HA 0.666 5.012 4.340 0.010 0.000 0.262 129 L C -1.234 175.827 176.870 0.319 0.000 1.006 129 L CA -0.675 54.305 54.840 0.233 0.000 0.818 129 L CB 1.769 43.878 42.059 0.084 0.000 1.354 129 L HN 0.543 nan 8.230 nan 0.000 0.415 130 I N 2.946 123.678 120.570 0.270 0.000 2.497 130 I HA 0.277 4.453 4.170 0.010 0.000 0.284 130 I C -1.155 175.068 176.117 0.176 0.000 1.060 130 I CA -0.404 61.056 61.300 0.267 0.000 1.071 130 I CB 2.241 40.343 38.000 0.168 0.000 1.216 130 I HN 0.297 nan 8.210 nan 0.000 0.442 131 L N 6.557 127.910 121.223 0.216 0.000 2.307 131 L HA 0.796 5.141 4.340 0.010 0.000 0.282 131 L C -0.251 176.766 176.870 0.244 0.000 1.051 131 L CA 0.489 55.443 54.840 0.190 0.000 0.804 131 L CB 1.598 43.769 42.059 0.187 0.000 1.197 131 L HN 0.650 nan 8.230 nan 0.000 0.431 132 T N 3.737 118.420 114.554 0.214 0.000 3.933 132 T HA 0.337 4.693 4.350 0.010 0.000 0.379 132 T C -0.036 174.798 174.700 0.224 0.000 1.232 132 T CA 0.090 62.340 62.100 0.250 0.000 1.122 132 T CB 0.282 69.298 68.868 0.247 0.000 1.239 132 T HN 0.897 nan 8.240 nan 0.000 0.475 133 K N 2.684 123.202 120.400 0.197 0.000 1.692 133 K HA -0.227 4.099 4.320 0.010 0.000 0.132 133 K C -0.030 176.657 176.600 0.144 0.000 1.028 133 K CA 2.194 58.576 56.287 0.159 0.000 0.304 133 K CB -0.943 31.654 32.500 0.162 0.000 0.686 133 K HN 0.681 nan 8.250 nan 0.000 0.815 134 N N 0.295 119.081 118.700 0.144 0.000 2.458 134 N HA 0.230 4.976 4.740 0.010 0.000 0.274 134 N C -1.139 174.442 175.510 0.118 0.000 1.242 134 N CA 0.048 53.164 53.050 0.110 0.000 0.904 134 N CB 0.216 38.748 38.487 0.076 0.000 1.206 134 N HN 0.205 nan 8.380 nan 0.000 0.510 135 C N 0.290 119.679 119.300 0.148 0.000 2.563 135 C HA 0.554 5.019 4.460 0.010 0.000 0.314 135 C C 0.215 175.256 174.990 0.084 0.000 1.199 135 C CA -0.662 58.433 59.018 0.129 0.000 1.564 135 C CB 2.155 30.003 27.740 0.181 0.000 2.173 135 C HN 0.065 nan 8.230 nan 0.000 0.485 136 V N 4.671 124.620 119.914 0.059 0.000 2.326 136 V HA 0.350 4.476 4.120 0.010 0.000 0.281 136 V C -0.239 175.861 176.094 0.010 0.000 1.015 136 V CA -0.195 62.118 62.300 0.022 0.000 0.823 136 V CB 1.024 32.811 31.823 -0.059 0.000 1.009 136 V HN 0.673 nan 8.190 nan 0.000 0.436 137 L N 5.608 126.799 121.223 -0.053 0.000 2.331 137 L HA 0.588 4.934 4.340 0.010 0.000 0.278 137 L C -0.063 176.745 176.870 -0.104 0.000 1.106 137 L CA 0.238 54.971 54.840 -0.178 0.000 0.824 137 L CB 1.085 43.014 42.059 -0.216 0.000 1.142 137 L HN 0.646 nan 8.230 nan 0.000 0.443 138 M N 3.739 123.178 119.600 -0.269 0.000 2.395 138 M HA 0.577 5.062 4.480 0.010 0.000 0.307 138 M C -1.789 174.303 176.300 -0.347 0.000 1.091 138 M CA -0.127 55.106 55.300 -0.111 0.000 0.919 138 M CB 1.646 34.258 32.600 0.020 0.000 1.662 138 M HN 0.289 nan 8.290 nan 0.000 0.440 139 F N 2.736 122.709 119.950 0.038 0.000 2.529 139 F HA 0.566 5.099 4.527 0.010 0.000 0.320 139 F C -0.218 175.619 175.800 0.062 0.000 1.118 139 F CA -0.573 57.449 58.000 0.037 0.000 0.915 139 F CB 2.003 41.031 39.000 0.045 0.000 1.161 139 F HN 0.514 nan 8.300 nan 0.000 0.445 140 Q N 1.647 121.559 119.800 0.187 0.000 2.484 140 Q HA 0.322 4.668 4.340 0.010 0.000 0.285 140 Q C 0.123 176.184 176.000 0.102 0.000 1.097 140 Q CA -0.826 55.059 55.803 0.137 0.000 0.802 140 Q CB 3.086 31.885 28.738 0.101 0.000 1.444 140 Q HN 0.702 nan 8.270 nan 0.000 0.429 141 E N 0.478 120.726 120.200 0.080 0.000 2.102 141 E HA -0.028 4.327 4.350 0.010 0.000 0.190 141 E C -0.375 176.248 176.600 0.038 0.000 0.971 141 E CA 0.838 57.300 56.400 0.104 0.000 0.821 141 E CB 0.514 30.328 29.700 0.190 0.000 0.777 141 E HN 0.365 nan 8.360 nan 0.000 0.460 142 K N -0.042 120.305 120.400 -0.088 0.000 2.527 142 K HA 0.321 4.646 4.320 0.010 0.000 0.260 142 K C -0.534 176.019 176.600 -0.077 0.000 0.937 142 K CA -0.823 55.405 56.287 -0.099 0.000 0.826 142 K CB 1.556 33.874 32.500 -0.304 0.000 1.359 142 K HN -0.238 nan 8.250 nan 0.000 0.434 143 I N 1.754 122.300 120.570 -0.039 0.000 2.948 143 I HA 0.059 4.235 4.170 0.010 0.000 0.303 143 I C 0.690 176.776 176.117 -0.052 0.000 1.224 143 I CA 2.236 63.513 61.300 -0.039 0.000 1.442 143 I CB -0.216 37.768 38.000 -0.026 0.000 1.328 143 I HN 0.950 nan 8.210 nan 0.000 0.578 144 G N 5.763 114.540 108.800 -0.040 0.000 3.445 144 G HA2 0.072 4.037 3.960 0.010 0.000 0.686 144 G HA3 0.072 4.037 3.960 0.010 0.000 0.686 144 G C -0.920 173.945 174.900 -0.058 0.000 1.113 144 G CA -0.198 44.873 45.100 -0.048 0.000 0.974 144 G HN 0.989 nan 8.290 nan 0.000 0.492 145 D N -0.981 119.386 120.400 -0.054 0.000 2.744 145 D HA 0.650 5.296 4.640 0.010 0.000 0.304 145 D C 1.017 177.182 176.300 -0.226 0.000 1.179 145 D CA 0.124 54.049 54.000 -0.125 0.000 1.024 145 D CB 0.943 41.767 40.800 0.039 0.000 1.453 145 D HN 1.238 nan 8.370 nan 0.000 0.529 146 V N -2.550 117.053 119.914 -0.518 0.000 3.621 146 V HA 0.345 4.470 4.120 0.010 0.000 0.285 146 V C 0.485 176.342 176.094 -0.394 0.000 1.346 146 V CA 0.037 62.068 62.300 -0.447 0.000 1.104 146 V CB -1.134 30.402 31.823 -0.478 0.000 0.913 146 V HN 0.388 nan 8.190 nan 0.000 0.432 147 F N 0.655 120.628 119.950 0.038 0.000 2.773 147 F HA 0.294 4.827 4.527 0.009 0.000 0.304 147 F C 1.799 177.660 175.800 0.101 0.000 1.129 147 F CA -0.158 57.885 58.000 0.071 0.000 1.378 147 F CB -0.638 38.474 39.000 0.187 0.000 1.095 147 F HN 0.155 nan 8.300 nan 0.000 0.565 148 D N 1.755 122.245 120.400 0.150 0.000 2.092 148 D HA -0.142 4.503 4.640 0.010 0.000 0.193 148 D C -0.242 176.106 176.300 0.081 0.000 0.994 148 D CA 1.566 55.628 54.000 0.103 0.000 0.828 148 D CB -1.452 39.375 40.800 0.044 0.000 0.963 148 D HN 0.119 nan 8.370 nan 0.000 0.450 149 P HA -0.118 nan 4.420 nan 0.000 0.217 149 P C 1.727 179.047 177.300 0.034 0.000 1.148 149 P CA 0.844 63.967 63.100 0.039 0.000 0.834 149 P CB 0.032 31.746 31.700 0.022 0.000 0.783 150 V N 0.303 120.255 119.914 0.064 0.000 2.379 150 V HA -0.175 3.951 4.120 0.010 0.000 0.245 150 V C 2.751 178.883 176.094 0.063 0.000 1.044 150 V CA 1.574 63.891 62.300 0.028 0.000 1.036 150 V CB -1.034 30.765 31.823 -0.040 0.000 0.664 150 V HN 0.062 nan 8.190 nan 0.000 0.453 151 R N 0.478 121.075 120.500 0.162 0.000 2.082 151 R HA -0.178 4.168 4.340 0.010 0.000 0.234 151 R C 2.337 178.535 176.300 -0.170 0.000 1.136 151 R CA 1.839 57.966 56.100 0.045 0.000 0.935 151 R CB -0.591 29.713 30.300 0.007 0.000 0.842 151 R HN 0.598 nan 8.270 nan 0.000 0.430 152 E N 1.009 121.120 120.200 -0.147 0.000 2.086 152 E HA -0.252 4.103 4.350 0.010 0.000 0.200 152 E C 1.990 178.464 176.600 -0.210 0.000 1.012 152 E CA 1.336 57.604 56.400 -0.219 0.000 0.812 152 E CB -0.420 29.309 29.700 0.049 0.000 0.743 152 E HN 0.411 nan 8.360 nan 0.000 0.453 153 R N 0.224 120.652 120.500 -0.119 0.000 2.120 153 R HA -0.047 4.298 4.340 0.010 0.000 0.234 153 R C 2.564 178.719 176.300 -0.242 0.000 1.123 153 R CA 1.059 57.089 56.100 -0.117 0.000 0.975 153 R CB -0.330 29.930 30.300 -0.067 0.000 0.866 153 R HN 0.252 nan 8.270 nan 0.000 0.446 154 I N -0.198 120.160 120.570 -0.353 0.000 2.235 154 I HA -0.192 3.983 4.170 0.010 0.000 0.241 154 I C 2.722 178.364 176.117 -0.791 0.000 1.085 154 I CA 0.851 61.818 61.300 -0.554 0.000 1.378 154 I CB -0.264 37.401 38.000 -0.558 0.000 1.076 154 I HN 0.052 nan 8.210 nan 0.000 0.415 155 R N 0.533 120.484 120.500 -0.914 0.000 2.097 155 R HA -0.207 4.138 4.340 0.010 0.000 0.236 155 R C 1.448 177.303 176.300 -0.742 0.000 1.135 155 R CA 1.983 57.357 56.100 -1.211 0.000 0.934 155 R CB -0.184 29.445 30.300 -1.118 0.000 0.846 155 R HN 0.278 nan 8.270 nan 0.000 0.431 156 Y N 0.277 120.433 120.300 -0.239 0.000 2.532 156 Y HA 0.194 4.750 4.550 0.009 0.000 0.283 156 Y C 0.320 176.156 175.900 -0.106 0.000 1.181 156 Y CA -0.583 57.447 58.100 -0.117 0.000 1.256 156 Y CB -0.628 37.794 38.460 -0.064 0.000 1.112 156 Y HN 0.211 nan 8.280 nan 0.000 0.521 157 N N 1.263 119.915 118.700 -0.080 0.000 2.710 157 N HA -0.254 4.491 4.740 0.010 0.000 0.249 157 N C -0.304 175.198 175.510 -0.015 0.000 1.059 157 N CA 0.403 53.418 53.050 -0.058 0.000 0.720 157 N CB -0.531 37.956 38.487 0.000 0.000 0.983 157 N HN 0.382 nan 8.380 nan 0.000 0.544 158 R N -0.333 120.161 120.500 -0.010 0.000 2.649 158 R HA 0.528 4.873 4.340 0.010 0.000 0.270 158 R C 1.671 177.972 176.300 0.002 0.000 1.105 158 R CA 0.002 56.109 56.100 0.012 0.000 1.193 158 R CB -0.052 30.267 30.300 0.033 0.000 1.120 158 R HN 0.307 nan 8.270 nan 0.000 0.561 159 G N 1.053 109.867 108.800 0.023 0.000 2.582 159 G HA2 -0.338 3.627 3.960 0.010 0.000 0.288 159 G HA3 -0.338 3.627 3.960 0.010 0.000 0.288 159 G C 0.550 175.453 174.900 0.005 0.000 1.247 159 G CA 0.564 45.686 45.100 0.037 0.000 0.972 159 G HN 0.776 nan 8.290 nan 0.000 0.557 160 I N -2.232 118.328 120.570 -0.017 0.000 4.240 160 I HA 0.524 4.699 4.170 0.010 0.000 0.331 160 I C 2.039 178.033 176.117 -0.204 0.000 1.381 160 I CA 0.294 61.523 61.300 -0.118 0.000 1.136 160 I CB 0.206 38.098 38.000 -0.179 0.000 1.137 160 I HN 0.510 nan 8.210 nan 0.000 0.411 161 I N 1.816 122.336 120.570 -0.082 0.000 2.315 161 I HA -0.256 3.919 4.170 0.010 0.000 0.251 161 I C 2.540 178.650 176.117 -0.011 0.000 1.125 161 I CA 1.591 62.886 61.300 -0.007 0.000 1.392 161 I CB -0.032 37.992 38.000 0.041 0.000 1.065 161 I HN 0.253 nan 8.210 nan 0.000 0.424 162 R N 0.632 121.105 120.500 -0.045 0.000 2.148 162 R HA -0.097 4.248 4.340 0.010 0.000 0.223 162 R C 2.089 178.457 176.300 0.112 0.000 1.088 162 R CA 0.973 57.121 56.100 0.080 0.000 0.985 162 R CB -0.311 30.002 30.300 0.021 0.000 0.880 162 R HN 0.409 nan 8.270 nan 0.000 0.451 163 K N 0.167 120.567 120.400 -0.001 0.000 2.228 163 K HA -0.002 4.324 4.320 0.010 0.000 0.202 163 K C 0.551 177.126 176.600 -0.042 0.000 1.051 163 K CA 0.836 57.111 56.287 -0.021 0.000 0.960 163 K CB 0.234 32.696 32.500 -0.062 0.000 0.743 163 K HN -0.099 nan 8.250 nan 0.000 0.458 164 K N 0.911 121.246 120.400 -0.108 0.000 2.106 164 K HA 0.273 4.598 4.320 0.010 0.000 0.246 164 K C 0.207 176.838 176.600 0.052 0.000 0.987 164 K CA -0.394 55.811 56.287 -0.138 0.000 0.904 164 K CB 1.277 33.446 32.500 -0.551 0.000 1.071 164 K HN -0.077 nan 8.250 nan 0.000 0.453 165 R N -0.313 120.231 120.500 0.074 0.000 2.527 165 R HA 0.250 4.596 4.340 0.010 0.000 0.236 165 R C 1.562 177.954 176.300 0.155 0.000 1.257 165 R CA 0.436 56.593 56.100 0.095 0.000 1.088 165 R CB -0.002 30.344 30.300 0.077 0.000 1.396 165 R HN 0.765 nan 8.270 nan 0.000 0.571 166 A N 0.900 123.786 122.820 0.111 0.000 1.930 166 A HA -0.194 4.132 4.320 0.010 0.000 0.217 166 A C 1.570 179.253 177.584 0.164 0.000 1.175 166 A CA 1.970 54.077 52.037 0.117 0.000 0.627 166 A CB -0.804 18.249 19.000 0.089 0.000 0.815 166 A HN 0.892 nan 8.150 nan 0.000 0.443 167 D N -1.294 119.223 120.400 0.195 0.000 2.149 167 D HA -0.272 4.374 4.640 0.010 0.000 0.198 167 D C 1.765 178.237 176.300 0.287 0.000 0.990 167 D CA 1.716 55.872 54.000 0.261 0.000 0.839 167 D CB -0.762 40.202 40.800 0.274 0.000 0.948 167 D HN 0.584 nan 8.370 nan 0.000 0.460 168 Y N 0.710 121.080 120.300 0.118 0.000 2.352 168 Y HA -0.059 4.497 4.550 0.010 0.000 0.292 168 Y C 2.326 178.266 175.900 0.067 0.000 1.136 168 Y CA 0.747 58.879 58.100 0.052 0.000 1.227 168 Y CB -0.136 38.305 38.460 -0.031 0.000 0.991 168 Y HN 0.003 nan 8.280 nan 0.000 0.545 169 L N -0.321 121.008 121.223 0.176 0.000 2.027 169 L HA -0.134 4.212 4.340 0.010 0.000 0.206 169 L C 2.203 178.971 176.870 -0.168 0.000 1.074 169 L CA 1.575 56.420 54.840 0.009 0.000 0.745 169 L CB -1.219 40.902 42.059 0.103 0.000 0.898 169 L HN 0.332 nan 8.230 nan 0.000 0.433 170 L N -0.750 120.446 121.223 -0.044 0.000 1.978 170 L HA -0.307 4.038 4.340 0.010 0.000 0.218 170 L C 2.484 179.307 176.870 -0.078 0.000 1.075 170 L CA 2.577 57.411 54.840 -0.010 0.000 0.767 170 L CB -1.311 40.871 42.059 0.205 0.000 0.890 170 L HN 0.572 nan 8.230 nan 0.000 0.434 171 Y N -0.038 120.103 120.300 -0.266 0.000 2.030 171 Y HA -0.360 4.195 4.550 0.009 0.000 0.272 171 Y C 2.639 178.243 175.900 -0.494 0.000 1.185 171 Y CA 2.312 59.984 58.100 -0.714 0.000 1.120 171 Y CB -1.063 36.719 38.460 -1.129 0.000 0.955 171 Y HN 0.288 nan 8.280 nan 0.000 0.495 172 S N 0.668 115.836 115.700 -0.886 0.000 2.370 172 S HA -0.198 4.278 4.470 0.010 0.000 0.226 172 S C 2.032 176.300 174.600 -0.554 0.000 1.033 172 S CA 1.707 59.402 58.200 -0.842 0.000 1.011 172 S CB -0.634 62.274 63.200 -0.486 0.000 0.852 172 S HN 0.512 nan 8.310 nan 0.000 0.457 173 L N 0.824 121.761 121.223 -0.476 0.000 2.017 173 L HA -0.089 4.257 4.340 0.010 0.000 0.208 173 L C 2.217 179.043 176.870 -0.072 0.000 1.073 173 L CA 1.165 55.795 54.840 -0.350 0.000 0.745 173 L CB -0.696 40.940 42.059 -0.705 0.000 0.894 173 L HN 0.269 nan 8.230 nan 0.000 0.432 174 I N 0.337 120.826 120.570 -0.135 0.000 2.208 174 I HA -0.329 3.847 4.170 0.010 0.000 0.245 174 I C 2.278 178.358 176.117 -0.061 0.000 1.097 174 I CA 1.768 63.061 61.300 -0.012 0.000 1.363 174 I CB -0.423 37.609 38.000 0.055 0.000 1.051 174 I HN 0.329 nan 8.210 nan 0.000 0.413 175 D N 0.908 121.129 120.400 -0.299 0.000 2.178 175 D HA -0.179 4.467 4.640 0.010 0.000 0.201 175 D C 2.115 178.359 176.300 -0.093 0.000 0.980 175 D CA 1.429 55.275 54.000 -0.256 0.000 0.842 175 D CB 0.101 40.515 40.800 -0.643 0.000 0.948 175 D HN 0.328 nan 8.370 nan 0.000 0.472 176 A N -0.058 122.712 122.820 -0.084 0.000 1.930 176 A HA -0.030 4.296 4.320 0.010 0.000 0.217 176 A C 2.280 179.841 177.584 -0.038 0.000 1.175 176 A CA 0.952 52.973 52.037 -0.026 0.000 0.627 176 A CB -0.792 18.236 19.000 0.047 0.000 0.815 176 A HN 0.409 nan 8.150 nan 0.000 0.443 177 L N -0.494 120.745 121.223 0.026 0.000 2.072 177 L HA -0.082 4.264 4.340 0.010 0.000 0.205 177 L C 2.372 179.325 176.870 0.139 0.000 1.079 177 L CA 1.046 55.897 54.840 0.019 0.000 0.752 177 L CB -0.111 42.038 42.059 0.150 0.000 0.906 177 L HN 0.192 nan 8.230 nan 0.000 0.436 178 V N -0.142 119.861 119.914 0.148 0.000 2.343 178 V HA -0.291 3.835 4.120 0.010 0.000 0.247 178 V C 2.039 178.179 176.094 0.077 0.000 1.051 178 V CA 1.942 64.334 62.300 0.154 0.000 1.036 178 V CB -0.640 31.225 31.823 0.069 0.000 0.654 178 V HN 0.472 nan 8.190 nan 0.000 0.451 179 D N -0.230 120.210 120.400 0.067 0.000 2.221 179 D HA -0.186 4.460 4.640 0.010 0.000 0.204 179 D C 1.863 178.229 176.300 0.109 0.000 0.982 179 D CA 1.409 55.482 54.000 0.122 0.000 0.857 179 D CB -0.258 40.609 40.800 0.111 0.000 0.934 179 D HN 0.520 nan 8.370 nan 0.000 0.475 180 D N -1.077 119.342 120.400 0.030 0.000 2.224 180 D HA -0.151 4.495 4.640 0.010 0.000 0.205 180 D C 1.504 177.765 176.300 -0.064 0.000 0.965 180 D CA 0.660 54.638 54.000 -0.037 0.000 0.852 180 D CB -0.113 40.602 40.800 -0.142 0.000 0.947 180 D HN 0.230 nan 8.370 nan 0.000 0.494 181 Y N -0.768 119.464 120.300 -0.114 0.000 2.483 181 Y HA -0.095 4.461 4.550 0.009 0.000 0.291 181 Y C 1.784 177.590 175.900 -0.157 0.000 1.143 181 Y CA 0.800 58.810 58.100 -0.151 0.000 1.289 181 Y CB -0.424 37.890 38.460 -0.244 0.000 0.983 181 Y HN 0.083 nan 8.280 nan 0.000 0.556 182 F N -1.786 118.234 119.950 0.118 0.000 2.163 182 F HA -0.207 4.325 4.527 0.009 0.000 0.297 182 F C 2.244 178.062 175.800 0.029 0.000 1.094 182 F CA 0.662 58.691 58.000 0.048 0.000 1.290 182 F CB -0.593 38.403 39.000 -0.008 0.000 1.017 182 F HN -0.210 nan 8.300 nan 0.000 0.483 183 V N 0.472 120.503 119.914 0.195 0.000 2.255 183 V HA -0.330 3.795 4.120 0.010 0.000 0.247 183 V C 2.312 178.453 176.094 0.078 0.000 1.051 183 V CA 1.943 64.305 62.300 0.104 0.000 1.018 183 V CB -0.763 31.093 31.823 0.054 0.000 0.641 183 V HN 0.309 nan 8.190 nan 0.000 0.445 184 L N -0.376 120.872 121.223 0.042 0.000 2.042 184 L HA -0.189 4.156 4.340 0.010 0.000 0.210 184 L C 2.220 179.095 176.870 0.009 0.000 1.076 184 L CA 1.930 56.771 54.840 0.002 0.000 0.749 184 L CB -0.527 41.495 42.059 -0.062 0.000 0.893 184 L HN 0.216 nan 8.230 nan 0.000 0.432 185 L N -0.738 120.541 121.223 0.093 0.000 2.083 185 L HA -0.219 4.127 4.340 0.010 0.000 0.209 185 L C 2.570 179.547 176.870 0.179 0.000 1.083 185 L CA 1.579 56.532 54.840 0.188 0.000 0.752 185 L CB -0.633 41.568 42.059 0.237 0.000 0.899 185 L HN 0.424 nan 8.230 nan 0.000 0.433 186 E N 0.226 120.505 120.200 0.131 0.000 2.028 186 E HA -0.222 4.133 4.350 0.010 0.000 0.191 186 E C 2.177 178.792 176.600 0.026 0.000 0.988 186 E CA 1.097 57.550 56.400 0.088 0.000 0.799 186 E CB -0.012 29.735 29.700 0.079 0.000 0.755 186 E HN 0.437 nan 8.360 nan 0.000 0.447 187 K N 0.582 120.993 120.400 0.018 0.000 2.074 187 K HA -0.172 4.154 4.320 0.010 0.000 0.209 187 K C 2.151 178.678 176.600 -0.121 0.000 1.048 187 K CA 1.215 57.505 56.287 0.004 0.000 0.926 187 K CB -0.215 32.337 32.500 0.086 0.000 0.713 187 K HN 0.122 nan 8.250 nan 0.000 0.444 188 I N 1.093 121.512 120.570 -0.252 0.000 2.315 188 I HA -0.253 3.923 4.170 0.010 0.000 0.248 188 I C 2.124 177.962 176.117 -0.465 0.000 1.117 188 I CA 1.176 62.226 61.300 -0.416 0.000 1.404 188 I CB -0.192 37.563 38.000 -0.408 0.000 1.071 188 I HN 0.163 nan 8.210 nan 0.000 0.419 189 D N 0.928 121.104 120.400 -0.374 0.000 2.149 189 D HA -0.227 4.418 4.640 0.010 0.000 0.198 189 D C 1.707 177.874 176.300 -0.222 0.000 0.990 189 D CA 1.444 55.219 54.000 -0.374 0.000 0.839 189 D CB -0.009 40.751 40.800 -0.067 0.000 0.948 189 D HN 0.246 nan 8.370 nan 0.000 0.460 190 D N 0.220 120.544 120.400 -0.127 0.000 2.117 190 D HA -0.130 4.515 4.640 0.010 0.000 0.197 190 D C 2.002 178.257 176.300 -0.076 0.000 0.987 190 D CA 0.716 54.676 54.000 -0.066 0.000 0.829 190 D CB -0.258 40.535 40.800 -0.012 0.000 0.961 190 D HN 0.354 nan 8.370 nan 0.000 0.460 191 E N 0.613 120.756 120.200 -0.094 0.000 2.085 191 E HA -0.125 4.231 4.350 0.010 0.000 0.194 191 E C 2.508 179.020 176.600 -0.147 0.000 0.994 191 E CA 0.361 56.704 56.400 -0.096 0.000 0.801 191 E CB -0.227 29.424 29.700 -0.082 0.000 0.743 191 E HN 0.409 nan 8.360 nan 0.000 0.453 192 I N 1.506 121.944 120.570 -0.220 0.000 2.179 192 I HA -0.276 3.900 4.170 0.010 0.000 0.242 192 I C 1.922 177.962 176.117 -0.128 0.000 1.088 192 I CA 1.248 62.420 61.300 -0.212 0.000 1.357 192 I CB -0.301 37.498 38.000 -0.335 0.000 1.051 192 I HN -0.034 nan 8.210 nan 0.000 0.409 193 D N 0.513 120.846 120.400 -0.111 0.000 2.117 193 D HA -0.135 4.511 4.640 0.010 0.000 0.197 193 D C 2.322 178.595 176.300 -0.046 0.000 0.987 193 D CA 1.051 55.014 54.000 -0.062 0.000 0.829 193 D CB -0.331 40.442 40.800 -0.046 0.000 0.961 193 D HN 0.108 nan 8.370 nan 0.000 0.460 194 V N 0.592 120.477 119.914 -0.049 0.000 2.407 194 V HA -0.191 3.935 4.120 0.010 0.000 0.248 194 V C 2.321 178.391 176.094 -0.041 0.000 1.055 194 V CA 1.006 63.285 62.300 -0.035 0.000 1.049 194 V CB -0.218 31.589 31.823 -0.028 0.000 0.662 194 V HN 0.138 nan 8.190 nan 0.000 0.455 195 L N 0.532 121.717 121.223 -0.063 0.000 2.131 195 L HA -0.062 4.284 4.340 0.010 0.000 0.206 195 L C 2.458 179.312 176.870 -0.026 0.000 1.087 195 L CA 1.745 56.550 54.840 -0.059 0.000 0.767 195 L CB -0.609 41.397 42.059 -0.089 0.000 0.917 195 L HN 0.599 nan 8.230 nan 0.000 0.441 196 E N -1.813 118.370 120.200 -0.027 0.000 2.516 196 E HA -0.129 4.227 4.350 0.010 0.000 0.199 196 E C 1.143 177.745 176.600 0.002 0.000 1.069 196 E CA 0.322 56.718 56.400 -0.007 0.000 0.876 196 E CB -0.011 29.682 29.700 -0.012 0.000 0.843 196 E HN 0.435 nan 8.360 nan 0.000 0.530 197 E N 1.694 121.893 120.200 -0.001 0.000 2.022 197 E HA -0.102 4.253 4.350 0.010 0.000 0.190 197 E C 1.962 178.573 176.600 0.019 0.000 0.973 197 E CA 0.719 57.122 56.400 0.006 0.000 0.816 197 E CB -0.125 29.576 29.700 0.001 0.000 0.781 197 E HN 0.313 nan 8.360 nan 0.000 0.456 198 E N 1.079 121.293 120.200 0.023 0.000 2.171 198 E HA -0.125 4.230 4.350 0.010 0.000 0.197 198 E C 2.316 178.970 176.600 0.090 0.000 0.997 198 E CA 0.522 56.949 56.400 0.045 0.000 0.810 198 E CB -0.508 29.214 29.700 0.037 0.000 0.738 198 E HN 0.044 nan 8.360 nan 0.000 0.467 199 V N 1.435 121.407 119.914 0.096 0.000 2.261 199 V HA -0.236 3.890 4.120 0.010 0.000 0.246 199 V C 2.121 178.267 176.094 0.086 0.000 1.047 199 V CA 2.007 64.409 62.300 0.170 0.000 1.015 199 V CB -0.451 31.453 31.823 0.135 0.000 0.642 199 V HN 0.250 nan 8.190 nan 0.000 0.446 200 L N -2.421 118.824 121.223 0.036 0.000 2.653 200 L HA 0.385 4.730 4.340 0.010 0.000 0.231 200 L C 1.254 178.118 176.870 -0.010 0.000 1.153 200 L CA 1.028 55.866 54.840 -0.002 0.000 0.933 200 L CB -0.296 41.763 42.059 -0.001 0.000 1.175 200 L HN 0.217 nan 8.230 nan 0.000 0.473 201 E N -0.191 120.011 120.200 0.002 0.000 3.293 201 E HA 0.181 4.536 4.350 0.010 0.000 0.218 201 E C 0.754 177.357 176.600 0.005 0.000 1.112 201 E CA -0.200 56.199 56.400 -0.001 0.000 1.642 201 E CB 0.505 30.207 29.700 0.003 0.000 1.630 201 E HN 0.234 nan 8.360 nan 0.000 0.820 202 R N 1.972 122.486 120.500 0.025 0.000 3.534 202 R HA 0.214 4.560 4.340 0.010 0.000 0.312 202 R C -2.648 173.690 176.300 0.064 0.000 1.419 202 R CA -1.970 54.151 56.100 0.034 0.000 1.262 202 R CB 0.086 30.408 30.300 0.035 0.000 1.437 202 R HN -0.089 nan 8.270 nan 0.000 0.627 203 P HA -0.044 nan 4.420 nan 0.000 0.261 203 P C -0.952 176.429 177.300 0.134 0.000 1.183 203 P CA 0.557 63.700 63.100 0.072 0.000 0.761 203 P CB 0.706 32.312 31.700 -0.158 0.000 0.785 204 E N 1.586 121.955 120.200 0.282 0.000 2.429 204 E HA 0.135 4.491 4.350 0.010 0.000 0.280 204 E C 0.275 176.962 176.600 0.145 0.000 1.068 204 E CA -0.786 55.712 56.400 0.163 0.000 0.837 204 E CB 1.099 30.858 29.700 0.097 0.000 1.357 204 E HN 0.095 nan 8.360 nan 0.000 0.455 205 K N 0.776 121.220 120.400 0.073 0.000 2.062 205 K HA -0.137 4.188 4.320 0.010 0.000 0.205 205 K C 1.509 178.101 176.600 -0.012 0.000 1.051 205 K CA 2.002 58.305 56.287 0.027 0.000 0.941 205 K CB 0.105 32.618 32.500 0.022 0.000 0.719 205 K HN 0.435 nan 8.250 nan 0.000 0.440 206 E N -0.489 119.713 120.200 0.002 0.000 2.358 206 E HA -0.058 4.297 4.350 0.010 0.000 0.195 206 E C 1.571 178.156 176.600 -0.026 0.000 1.010 206 E CA 1.219 57.616 56.400 -0.005 0.000 0.856 206 E CB -0.301 29.409 29.700 0.016 0.000 0.795 206 E HN 0.012 nan 8.360 nan 0.000 0.504 207 T N 0.229 114.766 114.554 -0.030 0.000 2.684 207 T HA -0.134 4.221 4.350 0.010 0.000 0.267 207 T C 1.765 176.366 174.700 -0.165 0.000 1.036 207 T CA 1.626 63.688 62.100 -0.063 0.000 1.148 207 T CB -0.330 68.548 68.868 0.016 0.000 0.863 207 T HN 0.093 nan 8.240 nan 0.000 0.436 208 V N 1.068 120.815 119.914 -0.278 0.000 2.407 208 V HA -0.205 3.921 4.120 0.010 0.000 0.248 208 V C 2.559 178.567 176.094 -0.144 0.000 1.055 208 V CA 1.676 63.782 62.300 -0.324 0.000 1.049 208 V CB -0.610 30.971 31.823 -0.404 0.000 0.662 208 V HN 0.493 nan 8.190 nan 0.000 0.455 209 Q N -0.398 119.349 119.800 -0.088 0.000 2.030 209 Q HA -0.234 4.111 4.340 0.010 0.000 0.204 209 Q C 2.509 178.512 176.000 0.006 0.000 0.986 209 Q CA 2.025 57.816 55.803 -0.020 0.000 0.843 209 Q CB -0.178 28.558 28.738 -0.003 0.000 0.904 209 Q HN 0.551 nan 8.270 nan 0.000 0.420 210 R N -0.643 119.837 120.500 -0.033 0.000 2.120 210 R HA -0.091 4.255 4.340 0.010 0.000 0.234 210 R C 2.318 178.573 176.300 -0.075 0.000 1.123 210 R CA 1.553 57.611 56.100 -0.070 0.000 0.975 210 R CB -0.276 29.924 30.300 -0.167 0.000 0.866 210 R HN 0.266 nan 8.270 nan 0.000 0.446 211 T N -0.263 114.249 114.554 -0.070 0.000 2.614 211 T HA -0.216 4.139 4.350 0.010 0.000 0.263 211 T C 1.572 176.263 174.700 -0.015 0.000 1.055 211 T CA 1.813 63.878 62.100 -0.059 0.000 1.162 211 T CB -0.512 68.310 68.868 -0.076 0.000 0.863 211 T HN 0.389 nan 8.240 nan 0.000 0.414 212 H N 1.038 120.062 119.070 -0.078 0.000 2.321 212 H HA -0.095 4.465 4.556 0.006 0.000 0.295 212 H C 2.514 177.822 175.328 -0.033 0.000 1.102 212 H CA 1.783 57.799 56.048 -0.053 0.000 1.266 212 H CB -0.225 29.506 29.762 -0.052 0.000 1.363 212 H HN 0.115 nan 8.280 nan 0.000 0.492 213 Q N -0.268 119.530 119.800 -0.002 0.000 2.135 213 Q HA -0.132 4.213 4.340 0.010 0.000 0.204 213 Q C 2.486 178.458 176.000 -0.046 0.000 0.981 213 Q CA 1.430 57.221 55.803 -0.019 0.000 0.856 213 Q CB -0.525 28.244 28.738 0.051 0.000 0.902 213 Q HN 0.470 nan 8.270 nan 0.000 0.425 214 L N 0.818 122.004 121.223 -0.062 0.000 2.072 214 L HA -0.085 4.261 4.340 0.010 0.000 0.205 214 L C 2.292 179.099 176.870 -0.105 0.000 1.079 214 L CA 1.749 56.545 54.840 -0.073 0.000 0.752 214 L CB -0.458 41.540 42.059 -0.101 0.000 0.906 214 L HN 0.024 nan 8.230 nan 0.000 0.436 215 K N -0.541 119.780 120.400 -0.131 0.000 2.009 215 K HA -0.227 4.099 4.320 0.010 0.000 0.210 215 K C 2.302 178.800 176.600 -0.169 0.000 1.049 215 K CA 1.773 57.973 56.287 -0.145 0.000 0.929 215 K CB -0.121 32.285 32.500 -0.157 0.000 0.714 215 K HN 0.282 nan 8.250 nan 0.000 0.440 216 R N 0.359 120.712 120.500 -0.244 0.000 2.096 216 R HA -0.163 4.182 4.340 0.010 0.000 0.240 216 R C 2.130 178.373 176.300 -0.095 0.000 1.139 216 R CA 2.227 58.212 56.100 -0.191 0.000 0.952 216 R CB -0.537 29.637 30.300 -0.210 0.000 0.854 216 R HN 0.438 nan 8.270 nan 0.000 0.436 217 N N 0.069 118.730 118.700 -0.066 0.000 2.166 217 N HA -0.156 4.590 4.740 0.010 0.000 0.186 217 N C 1.521 176.982 175.510 -0.082 0.000 1.019 217 N CA 0.517 53.546 53.050 -0.035 0.000 0.856 217 N CB -0.017 38.477 38.487 0.012 0.000 0.993 217 N HN 0.013 nan 8.380 nan 0.000 0.426 218 L N 0.769 121.936 121.223 -0.094 0.000 2.056 218 L HA -0.086 4.260 4.340 0.010 0.000 0.207 218 L C 2.149 178.957 176.870 -0.102 0.000 1.078 218 L CA 1.147 55.933 54.840 -0.090 0.000 0.749 218 L CB -0.780 41.241 42.059 -0.063 0.000 0.901 218 L HN 0.016 nan 8.230 nan 0.000 0.433 219 V N -0.552 119.302 119.914 -0.100 0.000 2.287 219 V HA -0.314 3.812 4.120 0.010 0.000 0.248 219 V C 2.533 178.583 176.094 -0.073 0.000 1.053 219 V CA 1.889 64.129 62.300 -0.101 0.000 1.027 219 V CB -0.563 31.206 31.823 -0.091 0.000 0.646 219 V HN 0.532 nan 8.190 nan 0.000 0.447 220 E N -0.342 119.833 120.200 -0.041 0.000 2.110 220 E HA -0.252 4.103 4.350 0.010 0.000 0.193 220 E C 2.163 178.766 176.600 0.005 0.000 0.988 220 E CA 1.235 57.647 56.400 0.020 0.000 0.804 220 E CB -0.067 29.672 29.700 0.065 0.000 0.745 220 E HN 0.424 nan 8.360 nan 0.000 0.458 221 L N 1.076 122.233 121.223 -0.111 0.000 2.093 221 L HA -0.120 4.225 4.340 0.010 0.000 0.208 221 L C 2.501 179.310 176.870 -0.101 0.000 1.085 221 L CA 1.629 56.342 54.840 -0.211 0.000 0.755 221 L CB -0.487 41.418 42.059 -0.257 0.000 0.904 221 L HN 0.034 nan 8.230 nan 0.000 0.435 222 R N -0.196 120.231 120.500 -0.122 0.000 2.075 222 R HA -0.197 4.149 4.340 0.010 0.000 0.232 222 R C 2.214 178.440 176.300 -0.123 0.000 1.126 222 R CA 1.581 57.566 56.100 -0.191 0.000 0.963 222 R CB -0.479 29.636 30.300 -0.309 0.000 0.858 222 R HN 0.054 nan 8.270 nan 0.000 0.435 223 K N -0.325 120.045 120.400 -0.050 0.000 2.160 223 K HA -0.065 4.260 4.320 0.010 0.000 0.206 223 K C 1.495 178.168 176.600 0.121 0.000 1.047 223 K CA 2.254 58.562 56.287 0.035 0.000 0.930 223 K CB -0.455 32.076 32.500 0.053 0.000 0.720 223 K HN 0.373 nan 8.250 nan 0.000 0.450 224 T N -0.237 114.418 114.554 0.168 0.000 2.983 224 T HA 0.151 4.506 4.350 0.010 0.000 0.250 224 T C 1.815 176.620 174.700 0.175 0.000 1.037 224 T CA 0.837 63.079 62.100 0.237 0.000 1.142 224 T CB -0.037 69.118 68.868 0.479 0.000 0.876 224 T HN 0.067 nan 8.240 nan 0.000 0.455 225 I N -0.361 120.284 120.570 0.126 0.000 2.353 225 I HA -0.098 4.078 4.170 0.010 0.000 0.248 225 I C 2.147 178.380 176.117 0.193 0.000 1.119 225 I CA 0.988 62.323 61.300 0.057 0.000 1.417 225 I CB -0.130 37.864 38.000 -0.010 0.000 1.078 225 I HN 0.265 nan 8.210 nan 0.000 0.421 226 W N 1.844 123.127 121.300 -0.028 0.000 2.333 226 W HA -0.121 4.543 4.660 0.008 0.000 0.316 226 W C -0.313 176.207 176.519 0.002 0.000 1.215 226 W CA 0.996 58.334 57.345 -0.013 0.000 1.278 226 W CB -2.344 27.114 29.460 -0.004 0.000 1.154 226 W HN 0.150 nan 8.180 nan 0.000 0.486 227 P HA -0.139 nan 4.420 nan 0.000 0.221 227 P C 1.965 179.303 177.300 0.064 0.000 1.150 227 P CA 1.212 64.377 63.100 0.108 0.000 0.800 227 P CB -0.262 31.501 31.700 0.104 0.000 0.787 228 L N 0.107 121.369 121.223 0.065 0.000 2.042 228 L HA -0.112 4.234 4.340 0.010 0.000 0.210 228 L C 2.801 179.690 176.870 0.031 0.000 1.076 228 L CA 1.753 56.606 54.840 0.022 0.000 0.749 228 L CB -0.681 41.349 42.059 -0.047 0.000 0.893 228 L HN -0.220 nan 8.230 nan 0.000 0.432 229 R N -0.643 119.880 120.500 0.038 0.000 2.127 229 R HA -0.173 4.172 4.340 0.010 0.000 0.238 229 R C 2.023 178.384 176.300 0.102 0.000 1.134 229 R CA 1.453 57.601 56.100 0.081 0.000 0.975 229 R CB -0.130 30.175 30.300 0.009 0.000 0.865 229 R HN 0.438 nan 8.270 nan 0.000 0.447 230 E N -0.050 120.171 120.200 0.035 0.000 2.158 230 E HA -0.079 4.277 4.350 0.010 0.000 0.191 230 E C 2.025 178.625 176.600 -0.001 0.000 0.982 230 E CA 0.567 56.971 56.400 0.008 0.000 0.823 230 E CB 0.012 29.707 29.700 -0.009 0.000 0.766 230 E HN 0.133 nan 8.360 nan 0.000 0.468 231 V N 1.159 121.078 119.914 0.008 0.000 2.261 231 V HA -0.249 3.877 4.120 0.010 0.000 0.246 231 V C 2.467 178.568 176.094 0.012 0.000 1.047 231 V CA 1.474 63.769 62.300 -0.009 0.000 1.015 231 V CB -0.416 31.401 31.823 -0.011 0.000 0.642 231 V HN 0.184 nan 8.190 nan 0.000 0.446 232 L N -0.456 120.806 121.223 0.065 0.000 2.291 232 L HA -0.075 4.271 4.340 0.010 0.000 0.214 232 L C 2.612 179.437 176.870 -0.075 0.000 1.120 232 L CA 1.357 56.262 54.840 0.109 0.000 0.799 232 L CB -0.428 41.778 42.059 0.243 0.000 0.925 232 L HN 0.301 nan 8.230 nan 0.000 0.446 233 S N -1.271 114.296 115.700 -0.221 0.000 2.356 233 S HA -0.210 4.266 4.470 0.010 0.000 0.223 233 S C 2.328 176.781 174.600 -0.246 0.000 1.032 233 S CA 1.803 59.681 58.200 -0.537 0.000 1.005 233 S CB -0.112 62.922 63.200 -0.276 0.000 0.867 233 S HN 0.412 nan 8.310 nan 0.000 0.449 234 S N 0.589 116.226 115.700 -0.103 0.000 2.355 234 S HA -0.000 4.475 4.470 0.010 0.000 0.222 234 S C 1.756 176.368 174.600 0.019 0.000 1.031 234 S CA 0.905 59.094 58.200 -0.019 0.000 0.993 234 S CB -0.455 62.783 63.200 0.064 0.000 0.859 234 S HN 0.370 nan 8.310 nan 0.000 0.453 235 L N 0.869 122.099 121.223 0.012 0.000 2.079 235 L HA -0.065 4.280 4.340 0.010 0.000 0.210 235 L C 2.068 178.842 176.870 -0.161 0.000 1.081 235 L CA 1.773 56.556 54.840 -0.095 0.000 0.752 235 L CB -1.524 40.366 42.059 -0.281 0.000 0.896 235 L HN 0.522 nan 8.230 nan 0.000 0.433 236 Y N 0.586 120.765 120.300 -0.201 0.000 2.153 236 Y HA -0.041 4.514 4.550 0.009 0.000 0.289 236 Y C 1.625 177.439 175.900 -0.144 0.000 1.119 236 Y CA 1.049 59.064 58.100 -0.141 0.000 1.116 236 Y CB -0.181 38.177 38.460 -0.170 0.000 1.004 236 Y HN -0.041 nan 8.280 nan 0.000 0.501 237 R N 1.871 121.999 120.500 -0.621 0.000 3.570 237 R HA 0.192 4.538 4.340 0.010 0.000 0.233 237 R C -0.988 175.097 176.300 -0.358 0.000 1.492 237 R CA 0.363 56.096 56.100 -0.613 0.000 1.504 237 R CB -0.105 29.876 30.300 -0.531 0.000 1.314 237 R HN 0.529 nan 8.270 nan 0.000 0.687 238 D N -1.209 118.993 120.400 -0.330 0.000 2.168 238 D HA -0.024 4.622 4.640 0.010 0.000 0.062 238 D C -1.254 174.845 176.300 -0.334 0.000 1.427 238 D CA 0.811 54.605 54.000 -0.342 0.000 1.116 238 D CB 0.760 41.316 40.800 -0.407 0.000 2.819 238 D HN -0.021 nan 8.370 nan 0.000 0.199 239 V N -0.453 119.239 119.914 -0.371 0.000 3.365 239 V HA -0.045 4.080 4.120 0.010 0.000 0.467 239 V C -2.627 173.332 176.094 -0.224 0.000 0.682 239 V CA 0.168 62.320 62.300 -0.246 0.000 1.992 239 V CB -1.487 30.249 31.823 -0.144 0.000 2.445 239 V HN 0.434 nan 8.190 nan 0.000 0.497 240 P HA 0.489 nan 4.420 nan 0.000 0.261 240 P C -2.015 175.281 177.300 -0.008 0.000 1.243 240 P CA 0.946 63.986 63.100 -0.099 0.000 0.753 240 P CB -0.446 31.191 31.700 -0.106 0.000 1.644 241 P HA 0.166 nan 4.420 nan 0.000 0.249 241 P C -0.668 176.693 177.300 0.101 0.000 1.686 241 P CA 0.534 63.682 63.100 0.079 0.000 0.873 241 P CB -0.766 30.999 31.700 0.108 0.000 1.828 242 L N 1.935 123.207 121.223 0.081 0.000 2.337 242 L HA 0.377 4.723 4.340 0.010 0.000 0.269 242 L C 1.069 178.010 176.870 0.118 0.000 1.018 242 L CA -1.353 53.560 54.840 0.122 0.000 0.876 242 L CB 1.060 43.167 42.059 0.080 0.000 1.236 242 L HN 0.068 nan 8.230 nan 0.000 0.436 243 I N -0.021 120.627 120.570 0.131 0.000 3.085 243 I HA -0.140 4.036 4.170 0.010 0.000 0.302 243 I C 0.653 176.839 176.117 0.115 0.000 1.234 243 I CA 0.085 61.449 61.300 0.107 0.000 1.396 243 I CB 0.443 38.503 38.000 0.100 0.000 1.385 243 I HN 0.603 nan 8.210 nan 0.000 0.533 244 E N 6.518 126.765 120.200 0.078 0.000 2.306 244 E HA 0.003 4.359 4.350 0.010 0.000 0.277 244 E C 0.314 176.970 176.600 0.093 0.000 0.826 244 E CA 0.793 57.235 56.400 0.070 0.000 1.583 244 E CB -0.075 29.641 29.700 0.027 0.000 1.089 244 E HN 0.597 nan 8.360 nan 0.000 0.580 245 K N 1.854 122.293 120.400 0.066 0.000 2.597 245 K HA -0.088 4.238 4.320 0.010 0.000 0.228 245 K C -0.121 176.531 176.600 0.087 0.000 1.138 245 K CA 0.563 56.891 56.287 0.069 0.000 1.185 245 K CB -0.159 32.366 32.500 0.042 0.000 1.195 245 K HN 0.266 nan 8.250 nan 0.000 0.237 246 E N -1.032 119.246 120.200 0.130 0.000 3.269 246 E HA -0.001 4.355 4.350 0.010 0.000 0.272 246 E C 0.962 177.721 176.600 0.265 0.000 1.191 246 E CA 0.499 56.994 56.400 0.158 0.000 1.940 246 E CB 0.245 30.020 29.700 0.126 0.000 2.232 246 E HN 0.177 nan 8.360 nan 0.000 0.979 247 T N 1.211 115.933 114.554 0.280 0.000 3.014 247 T HA 0.128 4.484 4.350 0.010 0.000 0.250 247 T C 1.919 176.859 174.700 0.400 0.000 1.060 247 T CA 0.415 62.736 62.100 0.367 0.000 1.040 247 T CB 0.638 69.711 68.868 0.343 0.000 0.971 247 T HN -0.125 nan 8.240 nan 0.000 0.497 248 V N 3.187 123.295 119.914 0.324 0.000 2.287 248 V HA -0.130 3.996 4.120 0.010 0.000 0.248 248 V C -0.358 175.901 176.094 0.274 0.000 1.053 248 V CA 1.869 64.369 62.300 0.334 0.000 1.027 248 V CB -1.380 30.577 31.823 0.224 0.000 0.646 248 V HN 0.341 nan 8.190 nan 0.000 0.447 249 P HA -0.204 nan 4.420 nan 0.000 0.217 249 P C 1.272 178.444 177.300 -0.213 0.000 1.151 249 P CA 1.842 64.897 63.100 -0.075 0.000 0.849 249 P CB -0.161 31.416 31.700 -0.206 0.000 0.787 250 Y N -1.644 118.558 120.300 -0.165 0.000 2.163 250 Y HA -0.095 4.460 4.550 0.009 0.000 0.288 250 Y C 2.508 178.196 175.900 -0.354 0.000 1.136 250 Y CA 1.056 58.852 58.100 -0.506 0.000 1.147 250 Y CB -1.460 36.271 38.460 -1.215 0.000 0.987 250 Y HN -0.172 nan 8.280 nan 0.000 0.509 251 F N -0.110 119.861 119.950 0.035 0.000 2.171 251 F HA -0.207 4.326 4.527 0.009 0.000 0.300 251 F C 2.602 178.437 175.800 0.058 0.000 1.090 251 F CA 1.429 59.521 58.000 0.154 0.000 1.293 251 F CB -0.333 38.780 39.000 0.188 0.000 1.013 251 F HN -0.098 nan 8.300 nan 0.000 0.486 252 R N 0.461 121.008 120.500 0.079 0.000 2.127 252 R HA -0.223 4.123 4.340 0.010 0.000 0.238 252 R C 1.778 177.986 176.300 -0.153 0.000 1.134 252 R CA 2.053 57.980 56.100 -0.289 0.000 0.975 252 R CB -0.479 29.530 30.300 -0.484 0.000 0.865 252 R HN 0.282 nan 8.270 nan 0.000 0.447 253 D N -0.864 119.467 120.400 -0.115 0.000 2.183 253 D HA -0.094 4.552 4.640 0.010 0.000 0.203 253 D C 1.744 177.881 176.300 -0.272 0.000 0.969 253 D CA 0.945 54.828 54.000 -0.195 0.000 0.842 253 D CB 0.322 41.049 40.800 -0.122 0.000 0.957 253 D HN 0.088 nan 8.370 nan 0.000 0.484 254 V N 0.288 120.206 119.914 0.006 0.000 2.379 254 V HA -0.199 3.927 4.120 0.010 0.000 0.245 254 V C 2.134 178.283 176.094 0.092 0.000 1.044 254 V CA 1.432 63.792 62.300 0.100 0.000 1.036 254 V CB -1.029 30.931 31.823 0.227 0.000 0.664 254 V HN 0.264 nan 8.190 nan 0.000 0.453 255 Y N 2.043 122.326 120.300 -0.029 0.000 2.069 255 Y HA -0.310 4.246 4.550 0.009 0.000 0.278 255 Y C 2.390 178.234 175.900 -0.094 0.000 1.175 255 Y CA 1.842 59.910 58.100 -0.053 0.000 1.134 255 Y CB -0.840 37.548 38.460 -0.121 0.000 0.965 255 Y HN 0.338 nan 8.280 nan 0.000 0.498 256 D N -0.748 119.460 120.400 -0.320 0.000 2.126 256 D HA -0.236 4.410 4.640 0.010 0.000 0.190 256 D C 2.106 178.298 176.300 -0.180 0.000 1.001 256 D CA 2.065 55.851 54.000 -0.357 0.000 0.841 256 D CB -0.642 39.972 40.800 -0.310 0.000 0.949 256 D HN 0.522 nan 8.370 nan 0.000 0.446 257 H N 0.051 119.132 119.070 0.018 0.000 2.422 257 H HA -0.067 4.494 4.556 0.009 0.000 0.298 257 H C 2.247 177.557 175.328 -0.030 0.000 1.098 257 H CA 1.222 57.346 56.048 0.126 0.000 1.315 257 H CB -0.790 29.113 29.762 0.234 0.000 1.382 257 H HN 0.117 nan 8.280 nan 0.000 0.523 258 T N 0.730 115.296 114.554 0.021 0.000 2.746 258 T HA -0.052 4.303 4.350 0.010 0.000 0.267 258 T C 2.316 176.960 174.700 -0.092 0.000 1.039 258 T CA 0.814 62.879 62.100 -0.058 0.000 1.142 258 T CB -0.201 68.681 68.868 0.023 0.000 0.866 258 T HN 0.204 nan 8.240 nan 0.000 0.444 259 I N 0.699 121.172 120.570 -0.162 0.000 2.252 259 I HA -0.171 4.005 4.170 0.010 0.000 0.245 259 I C 2.686 178.759 176.117 -0.073 0.000 1.102 259 I CA 1.300 62.495 61.300 -0.176 0.000 1.385 259 I CB -0.326 37.477 38.000 -0.328 0.000 1.064 259 I HN 0.297 nan 8.210 nan 0.000 0.414 260 Q N 1.537 121.330 119.800 -0.012 0.000 2.050 260 Q HA -0.203 4.143 4.340 0.010 0.000 0.202 260 Q C 2.138 178.167 176.000 0.049 0.000 0.980 260 Q CA 1.948 57.790 55.803 0.066 0.000 0.840 260 Q CB -0.210 28.664 28.738 0.227 0.000 0.898 260 Q HN 0.472 nan 8.270 nan 0.000 0.424 261 I N 0.443 121.014 120.570 0.002 0.000 2.163 261 I HA -0.316 3.860 4.170 0.010 0.000 0.243 261 I C 2.364 178.435 176.117 -0.077 0.000 1.085 261 I CA 1.029 62.271 61.300 -0.098 0.000 1.347 261 I CB -0.572 37.261 38.000 -0.278 0.000 1.044 261 I HN 0.396 nan 8.210 nan 0.000 0.408 262 A N 0.665 123.468 122.820 -0.028 0.000 1.873 262 A HA -0.301 4.024 4.320 0.010 0.000 0.218 262 A C 1.928 179.546 177.584 0.057 0.000 1.193 262 A CA 2.491 54.578 52.037 0.085 0.000 0.629 262 A CB -0.867 18.215 19.000 0.137 0.000 0.826 262 A HN 0.365 nan 8.150 nan 0.000 0.447 263 D N -0.619 119.787 120.400 0.010 0.000 2.106 263 D HA -0.110 4.535 4.640 0.010 0.000 0.191 263 D C 2.102 178.336 176.300 -0.110 0.000 0.997 263 D CA 2.015 56.004 54.000 -0.020 0.000 0.834 263 D CB -0.722 40.062 40.800 -0.026 0.000 0.956 263 D HN 0.451 nan 8.370 nan 0.000 0.448 264 T N -0.018 114.432 114.554 -0.173 0.000 2.759 264 T HA -0.112 4.244 4.350 0.010 0.000 0.269 264 T C 2.169 176.471 174.700 -0.663 0.000 1.042 264 T CA 0.736 62.596 62.100 -0.399 0.000 1.140 264 T CB -0.398 68.272 68.868 -0.331 0.000 0.864 264 T HN -0.019 nan 8.240 nan 0.000 0.455 265 V N 1.488 121.179 119.914 -0.371 0.000 2.358 265 V HA -0.116 4.010 4.120 0.010 0.000 0.246 265 V C 2.697 178.677 176.094 -0.190 0.000 1.047 265 V CA 1.460 63.593 62.300 -0.279 0.000 1.035 265 V CB -0.479 31.260 31.823 -0.139 0.000 0.658 265 V HN 0.368 nan 8.190 nan 0.000 0.452 266 E N -0.035 120.090 120.200 -0.125 0.000 2.085 266 E HA -0.204 4.152 4.350 0.010 0.000 0.194 266 E C 2.331 178.892 176.600 -0.064 0.000 0.994 266 E CA 1.839 58.196 56.400 -0.072 0.000 0.801 266 E CB -0.799 28.907 29.700 0.010 0.000 0.743 266 E HN 0.528 nan 8.360 nan 0.000 0.453 267 T N 0.812 115.294 114.554 -0.119 0.000 2.759 267 T HA -0.119 4.237 4.350 0.010 0.000 0.269 267 T C 1.728 176.472 174.700 0.074 0.000 1.042 267 T CA 1.056 63.114 62.100 -0.070 0.000 1.140 267 T CB -0.347 68.433 68.868 -0.146 0.000 0.864 267 T HN 0.200 nan 8.240 nan 0.000 0.455 268 F N 1.044 120.973 119.950 -0.036 0.000 2.128 268 F HA -0.041 4.490 4.527 0.007 0.000 0.295 268 F C 2.808 178.571 175.800 -0.062 0.000 1.100 268 F CA 0.401 58.369 58.000 -0.053 0.000 1.260 268 F CB -0.222 38.735 39.000 -0.072 0.000 1.009 268 F HN -0.056 nan 8.300 nan 0.000 0.476 269 R N 0.510 121.077 120.500 0.111 0.000 2.112 269 R HA -0.250 4.096 4.340 0.010 0.000 0.242 269 R C 1.642 177.954 176.300 0.020 0.000 1.137 269 R CA 2.203 58.313 56.100 0.017 0.000 0.944 269 R CB -0.914 29.357 30.300 -0.048 0.000 0.857 269 R HN 0.270 nan 8.270 nan 0.000 0.435 270 D N 0.365 120.782 120.400 0.028 0.000 2.078 270 D HA -0.099 4.546 4.640 0.010 0.000 0.193 270 D C 1.960 178.282 176.300 0.036 0.000 0.990 270 D CA 1.113 55.129 54.000 0.025 0.000 0.827 270 D CB -0.138 40.677 40.800 0.024 0.000 0.975 270 D HN 0.108 nan 8.370 nan 0.000 0.451 271 I N -0.275 120.332 120.570 0.062 0.000 2.118 271 I HA -0.276 3.900 4.170 0.010 0.000 0.241 271 I C 2.392 178.523 176.117 0.024 0.000 1.070 271 I CA 0.756 62.087 61.300 0.052 0.000 1.327 271 I CB -0.165 37.885 38.000 0.083 0.000 1.034 271 I HN -0.016 nan 8.210 nan 0.000 0.405 272 V N 0.703 120.627 119.914 0.017 0.000 2.515 272 V HA -0.234 3.891 4.120 0.010 0.000 0.250 272 V C 2.573 178.664 176.094 -0.006 0.000 1.058 272 V CA 2.000 64.293 62.300 -0.011 0.000 1.064 272 V CB -0.663 31.141 31.823 -0.032 0.000 0.675 272 V HN 0.610 nan 8.190 nan 0.000 0.461 273 S N 1.000 116.700 115.700 0.001 0.000 2.399 273 S HA -0.113 4.363 4.470 0.010 0.000 0.231 273 S C 2.050 176.656 174.600 0.010 0.000 1.022 273 S CA 1.417 59.618 58.200 0.002 0.000 0.983 273 S CB -0.806 62.394 63.200 -0.001 0.000 0.803 273 S HN 0.540 nan 8.310 nan 0.000 0.480 274 G N 1.330 110.139 108.800 0.014 0.000 2.448 274 G HA2 0.014 3.979 3.960 0.010 0.000 0.218 274 G HA3 0.014 3.979 3.960 0.010 0.000 0.218 274 G C 1.250 176.166 174.900 0.026 0.000 1.135 274 G CA 0.510 45.622 45.100 0.019 0.000 0.784 274 G HN 0.414 nan 8.290 nan 0.000 0.543 275 L N 0.006 121.241 121.223 0.020 0.000 2.137 275 L HA -0.054 4.291 4.340 0.010 0.000 0.213 275 L C 2.627 179.528 176.870 0.051 0.000 1.085 275 L CA 1.065 55.921 54.840 0.026 0.000 0.760 275 L CB -0.556 41.504 42.059 0.002 0.000 0.893 275 L HN 0.157 nan 8.230 nan 0.000 0.434 276 L N -1.036 120.212 121.223 0.041 0.000 2.072 276 L HA -0.152 4.194 4.340 0.010 0.000 0.205 276 L C 2.017 178.952 176.870 0.109 0.000 1.079 276 L CA 1.510 56.386 54.840 0.061 0.000 0.752 276 L CB -0.755 41.319 42.059 0.026 0.000 0.906 276 L HN 0.241 nan 8.230 nan 0.000 0.436 277 D N -1.279 119.163 120.400 0.070 0.000 2.182 277 D HA -0.162 4.483 4.640 0.010 0.000 0.201 277 D C 2.301 178.639 176.300 0.064 0.000 0.986 277 D CA 1.189 55.226 54.000 0.062 0.000 0.847 277 D CB -0.108 40.715 40.800 0.038 0.000 0.942 277 D HN 0.146 nan 8.370 nan 0.000 0.467 278 V N 0.175 120.129 119.914 0.068 0.000 2.343 278 V HA -0.272 3.854 4.120 0.010 0.000 0.247 278 V C 2.036 178.176 176.094 0.077 0.000 1.051 278 V CA 1.465 63.800 62.300 0.057 0.000 1.036 278 V CB -0.729 31.125 31.823 0.051 0.000 0.654 278 V HN 0.254 nan 8.190 nan 0.000 0.451 279 Y N 0.315 120.611 120.300 -0.006 0.000 2.163 279 Y HA -0.220 4.334 4.550 0.007 0.000 0.288 279 Y C 2.299 178.195 175.900 -0.006 0.000 1.136 279 Y CA 1.686 59.781 58.100 -0.007 0.000 1.147 279 Y CB -0.231 38.225 38.460 -0.007 0.000 0.987 279 Y HN 0.166 nan 8.280 nan 0.000 0.509 280 L N -0.201 121.125 121.223 0.171 0.000 2.021 280 L HA -0.290 4.056 4.340 0.010 0.000 0.215 280 L C 2.520 179.365 176.870 -0.042 0.000 1.074 280 L CA 2.401 57.282 54.840 0.069 0.000 0.760 280 L CB -1.087 41.024 42.059 0.086 0.000 0.889 280 L HN 0.230 nan 8.230 nan 0.000 0.433 281 S N -1.755 113.929 115.700 -0.027 0.000 2.402 281 S HA -0.166 4.310 4.470 0.010 0.000 0.229 281 S C 2.120 176.672 174.600 -0.081 0.000 1.021 281 S CA 1.210 59.386 58.200 -0.042 0.000 0.974 281 S CB -0.280 62.910 63.200 -0.018 0.000 0.800 281 S HN 0.630 nan 8.310 nan 0.000 0.484 282 S N 0.548 116.174 115.700 -0.122 0.000 2.402 282 S HA -0.034 4.442 4.470 0.010 0.000 0.229 282 S C 1.761 176.239 174.600 -0.204 0.000 1.021 282 S CA 1.020 59.128 58.200 -0.155 0.000 0.974 282 S CB -0.158 62.936 63.200 -0.176 0.000 0.800 282 S HN 0.292 nan 8.310 nan 0.000 0.484 283 V N 0.789 120.533 119.914 -0.283 0.000 2.500 283 V HA 0.014 4.139 4.120 0.010 0.000 0.243 283 V C 2.550 178.566 176.094 -0.131 0.000 1.039 283 V CA 1.698 63.846 62.300 -0.254 0.000 1.053 283 V CB -0.572 31.026 31.823 -0.375 0.000 0.695 283 V HN 0.468 nan 8.190 nan 0.000 0.463 284 S N 0.868 116.510 115.700 -0.097 0.000 2.419 284 S HA -0.246 4.230 4.470 0.010 0.000 0.235 284 S C 1.805 176.373 174.600 -0.053 0.000 1.019 284 S CA 2.023 60.189 58.200 -0.056 0.000 0.982 284 S CB -0.496 62.682 63.200 -0.037 0.000 0.789 284 S HN 0.758 nan 8.310 nan 0.000 0.490 285 N N 1.050 119.712 118.700 -0.063 0.000 2.300 285 N HA -0.016 4.730 4.740 0.010 0.000 0.179 285 N C 1.519 176.996 175.510 -0.055 0.000 1.016 285 N CA 1.059 54.078 53.050 -0.052 0.000 0.876 285 N CB -0.006 38.450 38.487 -0.052 0.000 0.979 285 N HN 0.266 nan 8.380 nan 0.000 0.432 286 K N -0.348 120.010 120.400 -0.070 0.000 1.973 286 K HA -0.055 4.271 4.320 0.010 0.000 0.210 286 K C 1.821 178.391 176.600 -0.050 0.000 1.045 286 K CA 1.636 57.885 56.287 -0.063 0.000 0.937 286 K CB -0.706 31.747 32.500 -0.077 0.000 0.721 286 K HN 0.111 nan 8.250 nan 0.000 0.438 287 T N 1.579 116.103 114.554 -0.050 0.000 2.684 287 T HA -0.289 4.066 4.350 0.010 0.000 0.259 287 T C 1.609 176.289 174.700 -0.034 0.000 1.086 287 T CA 2.271 64.348 62.100 -0.037 0.000 1.155 287 T CB -0.630 68.218 68.868 -0.033 0.000 0.848 287 T HN 0.261 nan 8.240 nan 0.000 0.464 288 N N 0.340 119.019 118.700 -0.035 0.000 2.096 288 N HA -0.135 4.611 4.740 0.010 0.000 0.195 288 N C 1.842 177.329 175.510 -0.038 0.000 1.017 288 N CA 1.822 54.852 53.050 -0.033 0.000 0.870 288 N CB -0.173 38.295 38.487 -0.032 0.000 1.024 288 N HN 0.596 nan 8.380 nan 0.000 0.434 289 E N -0.725 119.451 120.200 -0.039 0.000 2.028 289 E HA -0.086 4.270 4.350 0.010 0.000 0.190 289 E C 1.969 178.544 176.600 -0.042 0.000 0.984 289 E CA 1.039 57.415 56.400 -0.041 0.000 0.800 289 E CB -0.035 29.643 29.700 -0.037 0.000 0.758 289 E HN 0.079 nan 8.360 nan 0.000 0.448 290 V N 1.590 121.482 119.914 -0.035 0.000 2.370 290 V HA -0.338 3.788 4.120 0.010 0.000 0.252 290 V C 2.358 178.431 176.094 -0.034 0.000 1.068 290 V CA 1.529 63.810 62.300 -0.031 0.000 1.061 290 V CB -0.440 31.368 31.823 -0.025 0.000 0.656 290 V HN 0.369 nan 8.190 nan 0.000 0.455 291 M N -0.566 119.012 119.600 -0.036 0.000 2.086 291 M HA -0.177 4.308 4.480 0.010 0.000 0.261 291 M C 2.210 178.476 176.300 -0.057 0.000 1.067 291 M CA 1.874 57.152 55.300 -0.037 0.000 1.116 291 M CB -0.934 31.648 32.600 -0.031 0.000 1.348 291 M HN 0.341 nan 8.290 nan 0.000 0.407 292 K N -0.242 120.114 120.400 -0.073 0.000 2.002 292 K HA -0.099 4.226 4.320 0.010 0.000 0.209 292 K C 2.033 178.544 176.600 -0.148 0.000 1.048 292 K CA 1.180 57.395 56.287 -0.121 0.000 0.930 292 K CB -0.453 31.979 32.500 -0.113 0.000 0.714 292 K HN 0.064 nan 8.250 nan 0.000 0.438 293 V N 2.059 121.913 119.914 -0.099 0.000 2.252 293 V HA -0.297 3.829 4.120 0.010 0.000 0.249 293 V C 2.237 178.294 176.094 -0.063 0.000 1.056 293 V CA 1.825 64.078 62.300 -0.078 0.000 1.022 293 V CB -0.422 31.374 31.823 -0.044 0.000 0.641 293 V HN 0.348 nan 8.190 nan 0.000 0.445 294 L N -0.428 120.768 121.223 -0.045 0.000 2.043 294 L HA -0.257 4.089 4.340 0.010 0.000 0.212 294 L C 2.522 179.373 176.870 -0.033 0.000 1.075 294 L CA 2.451 57.276 54.840 -0.024 0.000 0.752 294 L CB -0.475 41.573 42.059 -0.018 0.000 0.891 294 L HN 0.442 nan 8.230 nan 0.000 0.432 295 T N 0.077 114.588 114.554 -0.071 0.000 2.857 295 T HA -0.133 4.223 4.350 0.010 0.000 0.266 295 T C 1.690 176.307 174.700 -0.139 0.000 1.048 295 T CA 1.530 63.582 62.100 -0.079 0.000 1.139 295 T CB -0.283 68.539 68.868 -0.078 0.000 0.874 295 T HN 0.530 nan 8.240 nan 0.000 0.455 296 I N -0.190 120.209 120.570 -0.285 0.000 2.193 296 I HA 0.029 4.205 4.170 0.010 0.000 0.240 296 I C 2.121 178.194 176.117 -0.075 0.000 1.084 296 I CA 1.195 62.279 61.300 -0.361 0.000 1.365 296 I CB -0.753 36.900 38.000 -0.578 0.000 1.064 296 I HN -0.036 nan 8.210 nan 0.000 0.410 297 I N 1.831 122.397 120.570 -0.007 0.000 2.194 297 I HA -0.309 3.867 4.170 0.010 0.000 0.246 297 I C 2.731 178.961 176.117 0.189 0.000 1.093 297 I CA 1.936 63.327 61.300 0.152 0.000 1.355 297 I CB -0.817 37.281 38.000 0.163 0.000 1.046 297 I HN 0.426 nan 8.210 nan 0.000 0.413 298 A N -1.306 121.572 122.820 0.095 0.000 1.845 298 A HA -0.271 4.055 4.320 0.010 0.000 0.215 298 A C 2.500 180.137 177.584 0.088 0.000 1.195 298 A CA 2.517 54.612 52.037 0.096 0.000 0.616 298 A CB -1.369 17.661 19.000 0.051 0.000 0.832 298 A HN 0.389 nan 8.150 nan 0.000 0.443 299 T N -0.277 114.319 114.554 0.069 0.000 2.962 299 T HA -0.050 4.306 4.350 0.010 0.000 0.270 299 T C 1.628 176.351 174.700 0.038 0.000 1.088 299 T CA 1.453 63.606 62.100 0.088 0.000 1.127 299 T CB -0.690 68.303 68.868 0.208 0.000 0.883 299 T HN 0.555 nan 8.240 nan 0.000 0.493 300 I N -3.296 117.250 120.570 -0.039 0.000 2.512 300 I HA 0.238 4.414 4.170 0.010 0.000 0.247 300 I C 1.611 177.598 176.117 -0.218 0.000 1.094 300 I CA 0.784 61.961 61.300 -0.204 0.000 1.427 300 I CB -0.655 37.106 38.000 -0.399 0.000 1.149 300 I HN 0.009 nan 8.210 nan 0.000 0.438 301 F N 1.044 121.021 119.950 0.045 0.000 2.771 301 F HA 0.080 4.612 4.527 0.009 0.000 0.299 301 F C 2.282 178.105 175.800 0.038 0.000 1.177 301 F CA 0.350 58.371 58.000 0.036 0.000 1.450 301 F CB -0.201 38.815 39.000 0.027 0.000 1.114 301 F HN 0.097 nan 8.300 nan 0.000 0.587 302 M N 0.532 120.227 119.600 0.158 0.000 2.171 302 M HA -0.008 4.478 4.480 0.010 0.000 0.260 302 M C -0.198 176.171 176.300 0.116 0.000 1.087 302 M CA 1.372 56.741 55.300 0.114 0.000 1.154 302 M CB -2.111 30.525 32.600 0.061 0.000 1.331 302 M HN -0.082 nan 8.290 nan 0.000 0.431 303 P HA -0.089 nan 4.420 nan 0.000 0.217 303 P C 1.888 179.292 177.300 0.172 0.000 1.151 303 P CA 1.229 64.407 63.100 0.129 0.000 0.828 303 P CB -0.165 31.563 31.700 0.046 0.000 0.788 304 L N -0.504 120.783 121.223 0.107 0.000 2.046 304 L HA -0.114 4.232 4.340 0.010 0.000 0.208 304 L C 2.409 179.342 176.870 0.104 0.000 1.077 304 L CA 1.985 56.881 54.840 0.093 0.000 0.747 304 L CB -1.708 40.413 42.059 0.103 0.000 0.896 304 L HN 0.034 nan 8.230 nan 0.000 0.432 305 T N -0.334 114.310 114.554 0.150 0.000 2.962 305 T HA -0.181 4.175 4.350 0.010 0.000 0.270 305 T C 1.462 176.220 174.700 0.096 0.000 1.088 305 T CA 1.057 63.225 62.100 0.113 0.000 1.127 305 T CB -0.252 68.690 68.868 0.124 0.000 0.883 305 T HN 0.321 nan 8.240 nan 0.000 0.493 306 F N 2.161 122.100 119.950 -0.020 0.000 2.219 306 F HA 0.107 4.640 4.527 0.010 0.000 0.294 306 F C 1.922 177.656 175.800 -0.111 0.000 1.086 306 F CA 0.636 58.604 58.000 -0.052 0.000 1.330 306 F CB -0.233 38.740 39.000 -0.044 0.000 1.047 306 F HN 0.168 nan 8.300 nan 0.000 0.495 307 I N -0.480 119.842 120.570 -0.414 0.000 2.353 307 I HA 0.055 4.231 4.170 0.010 0.000 0.248 307 I C 2.312 178.077 176.117 -0.587 0.000 1.119 307 I CA 1.323 62.244 61.300 -0.632 0.000 1.417 307 I CB -1.354 36.474 38.000 -0.287 0.000 1.078 307 I HN 0.111 nan 8.210 nan 0.000 0.421 308 A N 1.717 124.363 122.820 -0.290 0.000 2.070 308 A HA 0.012 4.338 4.320 0.010 0.000 0.220 308 A C 2.294 179.754 177.584 -0.206 0.000 1.159 308 A CA 1.621 53.553 52.037 -0.174 0.000 0.656 308 A CB -1.298 17.680 19.000 -0.037 0.000 0.800 308 A HN 0.599 nan 8.150 nan 0.000 0.453 309 G N 0.400 109.025 108.800 -0.291 0.000 2.539 309 G HA2 0.056 4.021 3.960 0.010 0.000 0.215 309 G HA3 0.056 4.021 3.960 0.010 0.000 0.215 309 G C 1.349 176.071 174.900 -0.297 0.000 1.141 309 G CA 0.658 45.630 45.100 -0.212 0.000 0.806 309 G HN 0.810 nan 8.290 nan 0.000 0.533 310 I N -2.565 117.645 120.570 -0.599 0.000 3.241 310 I HA 0.120 4.296 4.170 0.010 0.000 0.280 310 I C -0.056 175.900 176.117 -0.268 0.000 1.320 310 I CA 0.169 61.148 61.300 -0.535 0.000 1.413 310 I CB -0.266 37.301 38.000 -0.721 0.000 1.060 310 I HN -0.062 nan 8.210 nan 0.000 0.500 311 Y N 2.694 122.932 120.300 -0.105 0.000 2.958 311 Y HA 0.775 5.331 4.550 0.010 0.000 0.336 311 Y C 0.750 176.632 175.900 -0.031 0.000 1.160 311 Y CA -1.255 56.814 58.100 -0.052 0.000 1.292 311 Y CB 0.219 38.659 38.460 -0.033 0.000 1.306 311 Y HN 0.268 nan 8.280 nan 0.000 0.547 328 P HA 0.102 nan 4.420 nan 0.000 0.245 328 P C 1.069 178.327 177.300 -0.070 0.000 1.212 328 P CA 1.113 64.165 63.100 -0.080 0.000 0.774 328 P CB 0.716 32.463 31.700 0.078 0.000 0.999 329 V N -0.523 119.369 119.914 -0.036 0.000 2.878 329 V HA -0.094 4.032 4.120 0.010 0.000 0.250 329 V C 2.575 178.649 176.094 -0.034 0.000 1.075 329 V CA 0.912 63.199 62.300 -0.023 0.000 1.096 329 V CB -0.338 31.486 31.823 0.003 0.000 0.724 329 V HN -0.050 nan 8.190 nan 0.000 0.467 330 V N -0.033 119.846 119.914 -0.057 0.000 2.244 330 V HA -0.235 3.891 4.120 0.010 0.000 0.244 330 V C 2.334 178.371 176.094 -0.095 0.000 1.042 330 V CA 2.031 64.308 62.300 -0.038 0.000 1.006 330 V CB -0.434 31.409 31.823 0.032 0.000 0.641 330 V HN 0.418 nan 8.190 nan 0.000 0.446 331 L N 0.019 121.120 121.223 -0.202 0.000 2.081 331 L HA -0.254 4.091 4.340 0.010 0.000 0.212 331 L C 2.605 179.422 176.870 -0.088 0.000 1.080 331 L CA 1.700 56.438 54.840 -0.171 0.000 0.754 331 L CB -0.685 41.225 42.059 -0.249 0.000 0.893 331 L HN 0.416 nan 8.230 nan 0.000 0.433 332 A N -0.797 121.979 122.820 -0.073 0.000 1.929 332 A HA -0.099 4.226 4.320 0.010 0.000 0.216 332 A C 2.263 179.828 177.584 -0.031 0.000 1.176 332 A CA 1.344 53.357 52.037 -0.040 0.000 0.628 332 A CB -0.605 18.378 19.000 -0.029 0.000 0.816 332 A HN 0.192 nan 8.150 nan 0.000 0.444 333 V N 0.240 120.136 119.914 -0.030 0.000 2.515 333 V HA -0.275 3.851 4.120 0.010 0.000 0.250 333 V C 2.549 178.627 176.094 -0.027 0.000 1.058 333 V CA 1.970 64.257 62.300 -0.022 0.000 1.064 333 V CB -0.724 31.093 31.823 -0.011 0.000 0.675 333 V HN 0.555 nan 8.190 nan 0.000 0.461 334 M N 0.115 119.696 119.600 -0.032 0.000 2.374 334 M HA -0.035 4.451 4.480 0.010 0.000 0.264 334 M C 2.099 178.380 176.300 -0.031 0.000 1.067 334 M CA 1.765 57.047 55.300 -0.029 0.000 1.103 334 M CB -0.606 31.978 32.600 -0.026 0.000 1.402 334 M HN 0.488 nan 8.290 nan 0.000 0.444 335 G N -0.716 108.066 108.800 -0.030 0.000 2.595 335 G HA2 0.025 3.991 3.960 0.010 0.000 0.213 335 G HA3 0.025 3.991 3.960 0.010 0.000 0.213 335 G C 1.486 176.368 174.900 -0.030 0.000 1.141 335 G CA 0.010 45.094 45.100 -0.026 0.000 0.806 335 G HN 0.239 nan 8.290 nan 0.000 0.530 336 V N 2.113 122.009 119.914 -0.031 0.000 2.323 336 V HA -0.094 4.031 4.120 0.010 0.000 0.244 336 V C 2.647 178.714 176.094 -0.045 0.000 1.041 336 V CA 1.746 64.027 62.300 -0.033 0.000 1.025 336 V CB -0.306 31.501 31.823 -0.027 0.000 0.656 336 V HN 0.594 nan 8.190 nan 0.000 0.451 337 I N -1.235 119.306 120.570 -0.050 0.000 3.444 337 I HA 0.132 4.308 4.170 0.010 0.000 0.287 337 I C 1.960 178.026 176.117 -0.084 0.000 1.302 337 I CA 1.270 62.529 61.300 -0.068 0.000 1.368 337 I CB -0.388 37.577 38.000 -0.058 0.000 1.048 337 I HN 0.122 nan 8.210 nan 0.000 0.487 338 A N 0.962 123.736 122.820 -0.077 0.000 2.044 338 A HA 0.195 4.520 4.320 0.010 0.000 0.213 338 A C 2.136 179.679 177.584 -0.069 0.000 1.169 338 A CA 0.844 52.824 52.037 -0.096 0.000 0.724 338 A CB -0.308 18.631 19.000 -0.102 0.000 0.840 338 A HN 0.314 nan 8.150 nan 0.000 0.463 339 V N 0.705 120.589 119.914 -0.050 0.000 3.354 339 V HA -0.057 4.069 4.120 0.010 0.000 0.258 339 V C 2.141 178.211 176.094 -0.040 0.000 1.159 339 V CA 1.184 63.465 62.300 -0.032 0.000 1.125 339 V CB -0.443 31.369 31.823 -0.019 0.000 0.774 339 V HN 0.743 nan 8.190 nan 0.000 0.464 340 I N -3.302 117.230 120.570 -0.064 0.000 3.111 340 I HA -0.041 4.135 4.170 0.010 0.000 0.272 340 I C 2.160 178.189 176.117 -0.147 0.000 1.268 340 I CA 1.067 62.316 61.300 -0.086 0.000 1.467 340 I CB -0.259 37.685 38.000 -0.095 0.000 1.087 340 I HN 0.091 nan 8.210 nan 0.000 0.467 341 M N 1.255 120.760 119.600 -0.158 0.000 2.115 341 M HA -0.003 4.483 4.480 0.010 0.000 0.261 341 M C 2.491 178.691 176.300 -0.167 0.000 1.079 341 M CA 1.370 56.520 55.300 -0.250 0.000 1.143 341 M CB -1.185 31.350 32.600 -0.108 0.000 1.332 341 M HN 0.166 nan 8.290 nan 0.000 0.421 342 V N 0.019 119.945 119.914 0.021 0.000 2.469 342 V HA -0.145 3.981 4.120 0.010 0.000 0.251 342 V C 1.535 177.673 176.094 0.074 0.000 1.064 342 V CA 0.926 63.300 62.300 0.124 0.000 1.066 342 V CB -0.565 31.309 31.823 0.084 0.000 0.667 342 V HN 0.193 nan 8.190 nan 0.000 0.461 343 V N 0.103 120.028 119.914 0.018 0.000 2.224 343 V HA 0.214 4.340 4.120 0.010 0.000 0.289 343 V C 0.260 176.369 176.094 0.024 0.000 1.518 343 V CA 0.370 62.679 62.300 0.014 0.000 1.533 343 V CB -0.790 31.037 31.823 0.006 0.000 1.460 343 V HN 0.672 nan 8.190 nan 0.000 0.515 344 Y N -0.006 120.173 120.300 -0.201 0.000 2.498 344 Y HA 0.215 4.771 4.550 0.010 0.000 0.298 344 Y C 0.931 176.661 175.900 -0.283 0.000 0.994 344 Y CA -0.021 57.905 58.100 -0.290 0.000 0.958 344 Y CB 0.195 38.386 38.460 -0.448 0.000 1.402 344 Y HN 0.266 nan 8.280 nan 0.000 0.581 345 F N 1.580 121.575 119.950 0.076 0.000 2.696 345 F HA 0.298 4.831 4.527 0.009 0.000 0.296 345 F C 1.239 177.016 175.800 -0.039 0.000 1.181 345 F CA 0.108 58.096 58.000 -0.019 0.000 1.411 345 F CB 0.337 39.365 39.000 0.047 0.000 1.014 345 F HN -0.121 nan 8.300 nan 0.000 0.512 346 K N 1.106 121.538 120.400 0.052 0.000 2.438 346 K HA 0.122 4.448 4.320 0.010 0.000 0.205 346 K C 0.318 176.897 176.600 -0.035 0.000 1.033 346 K CA 0.101 56.400 56.287 0.020 0.000 1.089 346 K CB 0.209 32.721 32.500 0.020 0.000 0.857 346 K HN -0.013 nan 8.250 nan 0.000 0.522 347 K N 0.799 121.140 120.400 -0.098 0.000 3.237 347 K HA 0.175 4.501 4.320 0.010 0.000 0.197 347 K C -0.652 175.854 176.600 -0.156 0.000 1.133 347 K CA -0.173 56.025 56.287 -0.148 0.000 0.944 347 K CB 0.050 32.414 32.500 -0.227 0.000 0.952 347 K HN 0.034 nan 8.250 nan 0.000 0.515 348 K N 0.166 120.526 120.400 -0.067 0.000 6.589 348 K HA -0.099 4.227 4.320 0.010 0.000 0.697 348 K C -1.371 175.233 176.600 0.007 0.000 1.124 348 K CA -0.492 55.776 56.287 -0.032 0.000 1.067 348 K CB -0.103 32.376 32.500 -0.035 0.000 1.848 348 K HN 0.151 nan 8.250 nan 0.000 0.963 349 K N 0.000 120.415 120.400 0.025 0.000 2.780 349 K HA 0.000 4.326 4.320 0.010 0.000 0.191 349 K CA 0.000 56.289 56.287 0.003 0.000 0.838 349 K CB 0.000 32.511 32.500 0.019 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543