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 1ewh_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPVFAQQNYA NPREANGRIV CANCHLAQKA VEIEVPQAVL PDTVFEAVIE DATA SEQUENCE LPYDKQVKQV LANGKKGDLN VGMVLILPEG FELAPPDRVP AEIKEKVGNL DATA SEQUENCE YYQPYSPEQK NILVVGPVPG KKYSEMVVPI LSPDPAKNKN VSYLKYPIYF DATA SEQUENCE GGNRGRGQVY PDGKKSNNTI YNASAAGKIV AITALSEKKG GFEVSIEKAN DATA SEQUENCE GEVVVDKIPA GPDLIVKEGQ TVQADQPLTN NPNVGGFGQA ETEIVLQNPA DATA SEQUENCE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.836 175.900 -0.106 0.000 1.272 1 Y CA 0.000 57.952 58.100 -0.248 0.000 1.940 1 Y CB 0.000 38.103 38.460 -0.594 0.000 1.050 2 P HA -0.172 nan 4.420 nan 0.000 0.216 2 P C 1.743 179.085 177.300 0.070 0.000 1.150 2 P CA 1.624 64.776 63.100 0.087 0.000 0.837 2 P CB 0.415 32.155 31.700 0.067 0.000 0.786 3 V N -1.245 118.681 119.914 0.020 0.000 2.469 3 V HA -0.247 3.873 4.120 0.001 0.000 0.251 3 V C 1.888 178.109 176.094 0.212 0.000 1.064 3 V CA 1.809 64.119 62.300 0.017 0.000 1.066 3 V CB -1.153 30.627 31.823 -0.071 0.000 0.667 3 V HN -0.052 nan 8.190 nan 0.000 0.461 4 F N 0.764 120.808 119.950 0.157 0.000 2.234 4 F HA 0.010 4.538 4.527 0.000 0.000 0.299 4 F C 2.421 178.329 175.800 0.181 0.000 1.087 4 F CA 0.853 58.952 58.000 0.165 0.000 1.340 4 F CB -1.547 37.568 39.000 0.192 0.000 1.031 4 F HN 0.267 nan 8.300 nan 0.000 0.500 5 A N -0.128 122.913 122.820 0.368 0.000 1.855 5 A HA -0.208 4.112 4.320 0.001 0.000 0.215 5 A C 2.164 179.963 177.584 0.359 0.000 1.191 5 A CA 1.453 53.719 52.037 0.382 0.000 0.613 5 A CB -0.865 18.315 19.000 0.300 0.000 0.829 5 A HN 0.397 nan 8.150 nan 0.000 0.442 6 Q N -0.518 119.299 119.800 0.029 0.000 2.096 6 Q HA -0.237 4.104 4.340 0.001 0.000 0.204 6 Q C 2.199 178.185 176.000 -0.023 0.000 0.982 6 Q CA 1.775 57.402 55.803 -0.294 0.000 0.850 6 Q CB -0.228 28.212 28.738 -0.497 0.000 0.901 6 Q HN 0.754 nan 8.270 nan 0.000 0.422 7 Q N -0.210 119.629 119.800 0.065 0.000 2.297 7 Q HA -0.019 4.321 4.340 0.001 0.000 0.204 7 Q C 0.740 176.761 176.000 0.035 0.000 0.962 7 Q CA 0.676 56.516 55.803 0.062 0.000 0.879 7 Q CB 0.334 29.135 28.738 0.106 0.000 0.947 7 Q HN 0.432 nan 8.270 nan 0.000 0.462 8 N N -1.361 117.372 118.700 0.056 0.000 2.143 8 N HA 0.098 4.839 4.740 0.001 0.000 0.229 8 N C -1.121 174.176 175.510 -0.355 0.000 1.294 8 N CA 0.145 53.105 53.050 -0.149 0.000 0.883 8 N CB 1.098 39.444 38.487 -0.235 0.000 1.148 8 N HN 0.085 nan 8.380 nan 0.000 0.511 9 Y N 0.071 120.442 120.300 0.117 0.000 2.332 9 Y HA 0.414 4.964 4.550 0.001 0.000 0.325 9 Y C 0.817 176.846 175.900 0.214 0.000 1.054 9 Y CA -0.760 57.422 58.100 0.136 0.000 1.119 9 Y CB 1.635 40.178 38.460 0.139 0.000 1.168 9 Y HN -0.075 nan 8.280 nan 0.000 0.439 10 A N 2.363 125.335 122.820 0.254 0.000 1.933 10 A HA -0.127 4.193 4.320 0.001 0.000 0.218 10 A C 0.770 178.473 177.584 0.198 0.000 1.175 10 A CA 1.419 53.592 52.037 0.227 0.000 0.628 10 A CB -0.056 19.018 19.000 0.123 0.000 0.814 10 A HN 0.621 nan 8.150 nan 0.000 0.444 11 N N -1.067 117.700 118.700 0.111 0.000 2.410 11 N HA 0.251 4.992 4.740 0.001 0.000 0.287 11 N C -2.432 172.998 175.510 -0.133 0.000 1.044 11 N CA -1.518 51.484 53.050 -0.080 0.000 0.881 11 N CB 2.083 40.540 38.487 -0.050 0.000 1.405 11 N HN -0.051 nan 8.380 nan 0.000 0.490 12 P HA -0.072 nan 4.420 nan 0.000 0.222 12 P C 0.022 177.204 177.300 -0.196 0.000 1.147 12 P CA 0.803 63.731 63.100 -0.286 0.000 0.790 12 P CB 0.845 32.288 31.700 -0.429 0.000 0.780 13 R N 0.382 120.775 120.500 -0.177 0.000 2.494 13 R HA 0.310 4.650 4.340 0.001 0.000 0.305 13 R C -0.207 176.015 176.300 -0.131 0.000 0.959 13 R CA -0.546 55.459 56.100 -0.158 0.000 0.864 13 R CB 1.523 31.704 30.300 -0.197 0.000 1.159 13 R HN -0.065 nan 8.270 nan 0.000 0.446 14 E N 1.903 122.034 120.200 -0.116 0.000 2.254 14 E HA 0.281 4.631 4.350 0.001 0.000 0.261 14 E C 0.698 177.245 176.600 -0.088 0.000 1.051 14 E CA -0.201 56.152 56.400 -0.078 0.000 0.902 14 E CB 1.230 30.898 29.700 -0.054 0.000 1.168 14 E HN 0.742 nan 8.360 nan 0.000 0.423 15 A N 1.979 124.765 122.820 -0.057 0.000 1.915 15 A HA -0.313 4.007 4.320 0.001 0.000 0.220 15 A C 1.601 179.148 177.584 -0.062 0.000 1.198 15 A CA 2.625 54.630 52.037 -0.052 0.000 0.647 15 A CB -1.119 17.865 19.000 -0.028 0.000 0.825 15 A HN 0.746 nan 8.150 nan 0.000 0.456 16 N N -1.356 117.313 118.700 -0.052 0.000 2.571 16 N HA 0.304 5.044 4.740 0.001 0.000 0.189 16 N C 1.049 176.517 175.510 -0.069 0.000 1.154 16 N CA 1.281 54.303 53.050 -0.046 0.000 0.907 16 N CB -0.082 38.388 38.487 -0.029 0.000 0.977 16 N HN 0.882 nan 8.380 nan 0.000 0.449 17 G N 0.315 109.047 108.800 -0.114 0.000 2.194 17 G HA2 -0.332 3.629 3.960 0.001 0.000 0.236 17 G HA3 -0.332 3.629 3.960 0.001 0.000 0.236 17 G C 0.050 174.877 174.900 -0.122 0.000 0.987 17 G CA 0.035 45.032 45.100 -0.172 0.000 0.635 17 G HN 0.674 nan 8.290 nan 0.000 0.520 18 R N 0.514 120.972 120.500 -0.070 0.000 2.543 18 R HA 0.587 4.927 4.340 0.001 0.000 0.277 18 R C 0.004 176.280 176.300 -0.039 0.000 1.074 18 R CA -0.502 55.583 56.100 -0.025 0.000 1.076 18 R CB 0.881 31.175 30.300 -0.010 0.000 0.993 18 R HN 0.092 nan 8.270 nan 0.000 0.459 19 I N 3.503 124.096 120.570 0.039 0.000 2.396 19 I HA -0.041 4.129 4.170 0.001 0.000 0.292 19 I C 1.802 177.830 176.117 -0.147 0.000 0.999 19 I CA -0.947 60.354 61.300 0.001 0.000 1.310 19 I CB 1.479 39.610 38.000 0.219 0.000 1.404 19 I HN 0.747 nan 8.210 nan 0.000 0.496 20 V N 2.195 121.936 119.914 -0.288 0.000 3.026 20 V HA -0.162 3.959 4.120 0.001 0.000 0.265 20 V C 1.989 177.782 176.094 -0.503 0.000 1.121 20 V CA 1.007 63.005 62.300 -0.504 0.000 1.142 20 V CB -1.335 29.931 31.823 -0.927 0.000 0.730 20 V HN 0.860 nan 8.190 nan 0.000 0.503 21 C N 1.344 120.307 119.300 -0.563 0.000 2.425 21 C HA 0.056 4.517 4.460 0.001 0.000 0.277 21 C C 3.218 177.846 174.990 -0.603 0.000 1.280 21 C CA 0.899 59.515 59.018 -0.670 0.000 1.744 21 C CB -1.735 25.178 27.740 -1.378 0.000 1.989 21 C HN 0.713 nan 8.230 nan 0.000 0.491 22 A N 1.592 124.045 122.820 -0.612 0.000 2.186 22 A HA -0.153 4.168 4.320 0.001 0.000 0.219 22 A C 1.692 179.203 177.584 -0.121 0.000 1.159 22 A CA 1.486 53.412 52.037 -0.186 0.000 0.680 22 A CB -0.486 18.555 19.000 0.067 0.000 0.787 22 A HN 0.695 nan 8.150 nan 0.000 0.467 23 N N -1.157 117.440 118.700 -0.172 0.000 2.515 23 N HA -0.018 4.723 4.740 0.001 0.000 0.185 23 N C 0.975 176.425 175.510 -0.101 0.000 1.109 23 N CA 1.150 54.139 53.050 -0.100 0.000 0.903 23 N CB -0.197 38.249 38.487 -0.068 0.000 0.969 23 N HN 0.574 nan 8.380 nan 0.000 0.450 24 C N -1.444 117.759 119.300 -0.162 0.000 3.054 24 C HA 0.186 4.646 4.460 0.001 0.000 0.527 24 C C 0.549 175.311 174.990 -0.379 0.000 1.347 24 C CA -0.407 58.456 59.018 -0.258 0.000 2.453 24 C CB -0.061 27.504 27.740 -0.291 0.000 3.406 24 C HN 0.361 nan 8.230 nan 0.000 0.562 25 H N 2.576 121.546 119.070 -0.166 0.000 2.914 25 H HA 0.267 4.823 4.556 0.000 0.000 0.264 25 H C 0.826 176.127 175.328 -0.045 0.000 1.433 25 H CA 0.246 56.223 56.048 -0.117 0.000 1.342 25 H CB 0.194 29.866 29.762 -0.149 0.000 1.582 25 H HN 0.466 nan 8.280 nan 0.000 0.525 26 L N 0.792 122.012 121.223 -0.004 0.000 2.622 26 L HA 0.100 4.440 4.340 0.001 0.000 0.233 26 L C 1.262 178.157 176.870 0.041 0.000 1.156 26 L CA 0.176 55.021 54.840 0.009 0.000 0.866 26 L CB -0.073 41.965 42.059 -0.034 0.000 0.980 26 L HN 0.336 nan 8.230 nan 0.000 0.448 27 A N 0.039 122.900 122.820 0.068 0.000 2.324 27 A HA 0.486 4.807 4.320 0.001 0.000 0.330 27 A C -0.402 177.235 177.584 0.087 0.000 1.165 27 A CA -0.381 51.693 52.037 0.062 0.000 0.813 27 A CB 1.251 20.281 19.000 0.049 0.000 1.197 27 A HN 0.060 nan 8.150 nan 0.000 0.484 28 Q N 1.481 121.314 119.800 0.055 0.000 2.241 28 Q HA 0.448 4.789 4.340 0.001 0.000 0.254 28 Q C -1.301 174.705 176.000 0.011 0.000 0.917 28 Q CA 0.197 56.019 55.803 0.032 0.000 0.919 28 Q CB 0.922 29.669 28.738 0.014 0.000 1.237 28 Q HN 0.664 nan 8.270 nan 0.000 0.434 29 K N 1.775 122.164 120.400 -0.018 0.000 2.581 29 K HA 0.486 4.807 4.320 0.001 0.000 0.249 29 K C -1.022 175.551 176.600 -0.046 0.000 0.966 29 K CA -0.560 55.721 56.287 -0.010 0.000 0.811 29 K CB 1.848 34.359 32.500 0.018 0.000 1.223 29 K HN 0.779 nan 8.250 nan 0.000 0.438 30 A N 1.988 124.795 122.820 -0.023 0.000 2.586 30 A HA 0.272 4.592 4.320 0.001 0.000 0.231 30 A C 0.259 177.841 177.584 -0.003 0.000 1.055 30 A CA 0.059 52.083 52.037 -0.022 0.000 0.756 30 A CB -0.040 18.962 19.000 0.003 0.000 0.988 30 A HN 0.529 nan 8.150 nan 0.000 0.509 31 V N -0.825 119.094 119.914 0.010 0.000 3.160 31 V HA 0.904 5.024 4.120 0.001 0.000 0.310 31 V C -0.636 175.530 176.094 0.120 0.000 1.181 31 V CA -0.882 61.477 62.300 0.098 0.000 1.047 31 V CB 1.809 33.712 31.823 0.134 0.000 1.068 31 V HN 0.950 nan 8.190 nan 0.000 0.441 32 E N 0.640 120.925 120.200 0.141 0.000 2.367 32 E HA 0.766 5.117 4.350 0.001 0.000 0.273 32 E C -1.574 174.999 176.600 -0.045 0.000 0.903 32 E CA -0.682 55.751 56.400 0.054 0.000 0.764 32 E CB 3.204 32.917 29.700 0.022 0.000 1.252 32 E HN 0.851 nan 8.360 nan 0.000 0.446 33 I N 0.990 121.502 120.570 -0.097 0.000 2.692 33 I HA 0.343 4.513 4.170 0.001 0.000 0.293 33 I C -1.808 174.232 176.117 -0.129 0.000 1.200 33 I CA -0.300 60.861 61.300 -0.231 0.000 1.036 33 I CB 1.764 39.549 38.000 -0.358 0.000 1.258 33 I HN 0.548 nan 8.210 nan 0.000 0.421 34 E N 6.984 127.111 120.200 -0.122 0.000 2.275 34 E HA 0.651 5.001 4.350 0.001 0.000 0.270 34 E C -1.852 174.723 176.600 -0.043 0.000 0.882 34 E CA -0.653 55.706 56.400 -0.068 0.000 0.758 34 E CB 2.509 32.182 29.700 -0.045 0.000 1.195 34 E HN 0.500 nan 8.360 nan 0.000 0.419 35 V N 0.625 120.523 119.914 -0.026 0.000 3.102 35 V HA 0.697 4.817 4.120 0.001 0.000 0.312 35 V C -2.706 173.369 176.094 -0.031 0.000 1.135 35 V CA -2.318 59.997 62.300 0.025 0.000 1.022 35 V CB 1.096 32.945 31.823 0.044 0.000 1.056 35 V HN 0.571 nan 8.190 nan 0.000 0.436 36 P HA 0.275 nan 4.420 nan 0.000 0.269 36 P C 0.391 177.614 177.300 -0.129 0.000 1.215 36 P CA -0.048 63.002 63.100 -0.083 0.000 0.780 36 P CB 0.461 32.105 31.700 -0.094 0.000 0.898 37 Q N 0.438 120.185 119.800 -0.089 0.000 2.224 37 Q HA 0.036 4.377 4.340 0.001 0.000 0.203 37 Q C 0.322 176.265 176.000 -0.095 0.000 0.970 37 Q CA 0.949 56.702 55.803 -0.083 0.000 0.865 37 Q CB 0.064 28.769 28.738 -0.054 0.000 0.922 37 Q HN 0.567 nan 8.270 nan 0.000 0.445 38 A N -0.414 122.344 122.820 -0.104 0.000 2.594 38 A HA 0.669 4.989 4.320 0.001 0.000 0.295 38 A C -1.691 175.824 177.584 -0.116 0.000 1.071 38 A CA -0.550 51.434 52.037 -0.089 0.000 0.685 38 A CB 2.239 21.215 19.000 -0.041 0.000 1.285 38 A HN -0.011 nan 8.150 nan 0.000 0.405 39 V N 1.991 121.851 119.914 -0.090 0.000 3.012 39 V HA 0.584 4.704 4.120 0.001 0.000 0.307 39 V C -1.031 175.075 176.094 0.021 0.000 1.166 39 V CA -0.643 61.615 62.300 -0.070 0.000 0.974 39 V CB 1.938 33.640 31.823 -0.202 0.000 1.040 39 V HN 0.941 nan 8.190 nan 0.000 0.428 40 L N 6.194 127.441 121.223 0.039 0.000 2.439 40 L HA 0.462 4.802 4.340 0.001 0.000 0.261 40 L C -2.127 174.783 176.870 0.066 0.000 1.153 40 L CA -1.577 53.299 54.840 0.059 0.000 0.808 40 L CB 1.138 43.224 42.059 0.044 0.000 1.126 40 L HN 0.505 nan 8.230 nan 0.000 0.460 41 P HA -0.016 nan 4.420 nan 0.000 0.269 41 P C -0.483 176.824 177.300 0.013 0.000 1.215 41 P CA 0.019 63.140 63.100 0.035 0.000 0.780 41 P CB 0.322 32.070 31.700 0.080 0.000 0.898 42 D N -0.428 119.952 120.400 -0.033 0.000 2.686 42 D HA -0.167 4.473 4.640 0.001 0.000 0.235 42 D C -0.789 175.520 176.300 0.015 0.000 1.160 42 D CA 1.470 55.456 54.000 -0.023 0.000 0.645 42 D CB -1.350 39.440 40.800 -0.017 0.000 1.039 42 D HN 0.474 nan 8.370 nan 0.000 0.423 43 T N -3.409 111.176 114.554 0.052 0.000 2.900 43 T HA 0.673 5.023 4.350 0.001 0.000 0.295 43 T C -0.059 174.729 174.700 0.146 0.000 1.044 43 T CA -0.833 61.318 62.100 0.085 0.000 0.995 43 T CB 1.886 70.810 68.868 0.094 0.000 1.072 43 T HN 0.001 nan 8.240 nan 0.000 0.473 44 V N 3.778 123.753 119.914 0.101 0.000 2.546 44 V HA 0.679 4.799 4.120 0.001 0.000 0.284 44 V C -0.206 175.985 176.094 0.163 0.000 1.050 44 V CA -0.399 61.939 62.300 0.064 0.000 0.981 44 V CB -0.024 31.799 31.823 -0.001 0.000 0.990 44 V HN 0.916 nan 8.190 nan 0.000 0.474 45 F N 1.699 121.660 119.950 0.019 0.000 2.664 45 F HA 0.831 5.359 4.527 0.000 0.000 0.317 45 F C -0.564 175.232 175.800 -0.007 0.000 1.108 45 F CA -1.349 56.659 58.000 0.013 0.000 0.957 45 F CB 1.525 40.544 39.000 0.031 0.000 1.365 45 F HN 0.403 nan 8.300 nan 0.000 0.475 46 E N 0.830 121.133 120.200 0.172 0.000 2.195 46 E HA 0.681 5.032 4.350 0.001 0.000 0.271 46 E C -1.258 175.389 176.600 0.079 0.000 0.923 46 E CA -1.379 55.029 56.400 0.012 0.000 0.790 46 E CB 2.069 31.782 29.700 0.023 0.000 1.155 46 E HN 0.853 nan 8.360 nan 0.000 0.402 47 A N 2.530 125.309 122.820 -0.069 0.000 2.273 47 A HA 0.460 4.780 4.320 0.001 0.000 0.315 47 A C -0.659 176.855 177.584 -0.117 0.000 1.256 47 A CA -0.650 51.342 52.037 -0.076 0.000 0.851 47 A CB 0.605 19.511 19.000 -0.156 0.000 1.172 47 A HN 0.382 nan 8.150 nan 0.000 0.508 48 V N 5.140 124.996 119.914 -0.097 0.000 2.350 48 V HA 0.430 4.550 4.120 0.001 0.000 0.276 48 V C 0.138 176.134 176.094 -0.163 0.000 1.028 48 V CA -0.200 62.047 62.300 -0.088 0.000 0.860 48 V CB 0.590 32.387 31.823 -0.042 0.000 0.990 48 V HN 0.776 nan 8.190 nan 0.000 0.453 49 I N 1.700 122.160 120.570 -0.182 0.000 2.693 49 I HA 0.824 4.994 4.170 0.001 0.000 0.303 49 I C -0.561 175.526 176.117 -0.050 0.000 1.025 49 I CA -0.724 60.405 61.300 -0.284 0.000 1.086 49 I CB 2.403 40.022 38.000 -0.635 0.000 1.268 49 I HN 0.481 nan 8.210 nan 0.000 0.440 50 E N 5.052 125.264 120.200 0.020 0.000 2.275 50 E HA 0.512 4.862 4.350 0.001 0.000 0.270 50 E C -1.287 175.418 176.600 0.175 0.000 0.882 50 E CA -0.654 55.805 56.400 0.098 0.000 0.758 50 E CB 2.858 32.592 29.700 0.057 0.000 1.195 50 E HN 0.576 nan 8.360 nan 0.000 0.419 51 L N 3.485 124.824 121.223 0.193 0.000 2.679 51 L HA 0.359 4.699 4.340 0.001 0.000 0.238 51 L C -2.266 174.747 176.870 0.238 0.000 1.330 51 L CA -1.810 53.151 54.840 0.201 0.000 0.935 51 L CB 0.065 42.245 42.059 0.202 0.000 1.243 51 L HN 0.205 nan 8.230 nan 0.000 0.484 52 P HA 0.110 nan 4.420 nan 0.000 0.267 52 P C -1.208 176.259 177.300 0.277 0.000 1.200 52 P CA 0.480 63.681 63.100 0.169 0.000 0.772 52 P CB 0.803 32.552 31.700 0.082 0.000 0.855 53 Y N -1.970 118.347 120.300 0.028 0.000 2.687 53 Y HA 0.329 4.879 4.550 0.000 0.000 0.338 53 Y C -1.402 174.511 175.900 0.023 0.000 1.189 53 Y CA -1.490 56.626 58.100 0.026 0.000 1.097 53 Y CB -0.008 38.470 38.460 0.031 0.000 1.342 53 Y HN 0.161 nan 8.280 nan 0.000 0.461 54 D N 2.495 122.909 120.400 0.023 0.000 2.348 54 D HA 0.154 4.794 4.640 0.001 0.000 0.259 54 D C 0.290 176.512 176.300 -0.131 0.000 1.296 54 D CA 0.147 54.104 54.000 -0.070 0.000 0.931 54 D CB 1.015 41.832 40.800 0.027 0.000 1.067 54 D HN 0.701 nan 8.370 nan 0.000 0.503 55 K N 2.306 122.494 120.400 -0.353 0.000 2.515 55 K HA -0.088 4.232 4.320 0.001 0.000 0.196 55 K C 1.436 178.014 176.600 -0.036 0.000 1.038 55 K CA 0.576 56.697 56.287 -0.276 0.000 0.967 55 K CB 0.353 32.646 32.500 -0.344 0.000 0.780 55 K HN 0.532 nan 8.250 nan 0.000 0.483 56 Q N 0.391 120.177 119.800 -0.023 0.000 2.389 56 Q HA 0.021 4.361 4.340 0.001 0.000 0.204 56 Q C 0.005 176.033 176.000 0.046 0.000 0.944 56 Q CA 0.296 56.105 55.803 0.011 0.000 0.908 56 Q CB 0.544 29.282 28.738 -0.000 0.000 1.002 56 Q HN 0.029 nan 8.270 nan 0.000 0.493 57 V N 2.570 122.529 119.914 0.075 0.000 2.432 57 V HA 0.129 4.250 4.120 0.001 0.000 0.275 57 V C 0.211 176.372 176.094 0.112 0.000 1.043 57 V CA -0.377 61.977 62.300 0.088 0.000 0.925 57 V CB 1.019 32.899 31.823 0.095 0.000 0.985 57 V HN 0.058 nan 8.190 nan 0.000 0.466 58 K N 4.141 124.591 120.400 0.083 0.000 2.090 58 K HA 0.472 4.792 4.320 0.001 0.000 0.249 58 K C -0.064 176.576 176.600 0.068 0.000 0.995 58 K CA -0.475 55.860 56.287 0.080 0.000 0.914 58 K CB 1.781 34.319 32.500 0.063 0.000 1.057 58 K HN 0.901 nan 8.250 nan 0.000 0.462 59 Q N -1.143 118.692 119.800 0.058 0.000 2.306 59 Q HA 0.489 4.830 4.340 0.001 0.000 0.269 59 Q C -0.776 175.252 176.000 0.046 0.000 1.053 59 Q CA -1.015 54.816 55.803 0.045 0.000 0.879 59 Q CB 1.164 29.919 28.738 0.028 0.000 1.344 59 Q HN 0.127 nan 8.270 nan 0.000 0.464 60 V N 2.436 122.377 119.914 0.046 0.000 2.488 60 V HA 0.191 4.311 4.120 0.001 0.000 0.277 60 V C 0.243 176.367 176.094 0.051 0.000 1.046 60 V CA -0.265 62.066 62.300 0.051 0.000 0.986 60 V CB 0.366 32.224 31.823 0.058 0.000 0.989 60 V HN 0.593 nan 8.190 nan 0.000 0.475 61 L N 3.751 125.006 121.223 0.054 0.000 2.431 61 L HA 0.468 4.808 4.340 0.001 0.000 0.260 61 L C 1.803 178.718 176.870 0.075 0.000 1.098 61 L CA -0.342 54.535 54.840 0.062 0.000 0.800 61 L CB 0.785 42.880 42.059 0.059 0.000 1.210 61 L HN 0.686 nan 8.230 nan 0.000 0.465 62 A N 1.159 124.036 122.820 0.095 0.000 1.940 62 A HA -0.210 4.110 4.320 0.001 0.000 0.219 62 A C 1.649 179.284 177.584 0.085 0.000 1.176 62 A CA 2.065 54.172 52.037 0.118 0.000 0.631 62 A CB -0.840 18.252 19.000 0.153 0.000 0.814 62 A HN 0.935 nan 8.150 nan 0.000 0.446 63 N N -1.241 117.498 118.700 0.065 0.000 2.521 63 N HA 0.223 4.963 4.740 0.001 0.000 0.188 63 N C 1.069 176.597 175.510 0.031 0.000 1.146 63 N CA 1.526 54.602 53.050 0.043 0.000 0.893 63 N CB -0.284 38.224 38.487 0.036 0.000 0.975 63 N HN 0.841 nan 8.380 nan 0.000 0.451 64 G N -0.695 108.129 108.800 0.039 0.000 2.232 64 G HA2 -0.279 3.681 3.960 0.001 0.000 0.226 64 G HA3 -0.279 3.681 3.960 0.001 0.000 0.226 64 G C 0.075 174.993 174.900 0.031 0.000 0.996 64 G CA 0.229 45.346 45.100 0.030 0.000 0.626 64 G HN 0.487 nan 8.290 nan 0.000 0.509 65 K N 0.235 120.653 120.400 0.031 0.000 2.155 65 K HA 0.566 4.886 4.320 0.001 0.000 0.237 65 K C 0.149 176.772 176.600 0.039 0.000 1.040 65 K CA -0.421 55.884 56.287 0.031 0.000 0.912 65 K CB 0.416 32.932 32.500 0.028 0.000 1.137 65 K HN -0.040 nan 8.250 nan 0.000 0.498 66 K N 0.330 120.753 120.400 0.038 0.000 2.118 66 K HA 0.558 4.878 4.320 0.001 0.000 0.254 66 K C 0.038 176.665 176.600 0.044 0.000 0.961 66 K CA -0.489 55.823 56.287 0.043 0.000 0.876 66 K CB 1.681 34.206 32.500 0.042 0.000 1.077 66 K HN 0.896 nan 8.250 nan 0.000 0.440 67 G N 0.819 109.649 108.800 0.050 0.000 2.488 67 G HA2 0.179 4.139 3.960 0.001 0.000 0.301 67 G HA3 0.179 4.139 3.960 0.001 0.000 0.301 67 G C -1.460 173.478 174.900 0.064 0.000 1.339 67 G CA -0.717 44.415 45.100 0.053 0.000 0.803 67 G HN 0.386 nan 8.290 nan 0.000 0.482 68 D N -0.467 119.975 120.400 0.070 0.000 2.378 68 D HA 0.361 5.001 4.640 0.001 0.000 0.238 68 D C -0.027 176.315 176.300 0.069 0.000 1.180 68 D CA 0.323 54.378 54.000 0.092 0.000 0.895 68 D CB 1.473 42.331 40.800 0.097 0.000 1.192 68 D HN 0.084 nan 8.370 nan 0.000 0.438 69 L N 1.834 123.097 121.223 0.067 0.000 2.325 69 L HA 0.269 4.609 4.340 0.001 0.000 0.279 69 L C 0.218 177.069 176.870 -0.032 0.000 1.054 69 L CA -0.274 54.531 54.840 -0.059 0.000 0.804 69 L CB 0.997 42.866 42.059 -0.316 0.000 1.200 69 L HN 0.243 nan 8.230 nan 0.000 0.436 70 N N 0.215 118.890 118.700 -0.041 0.000 2.362 70 N HA 0.775 5.515 4.740 0.001 0.000 0.299 70 N C -1.179 174.314 175.510 -0.028 0.000 1.170 70 N CA -0.780 52.281 53.050 0.017 0.000 0.825 70 N CB 2.245 40.769 38.487 0.062 0.000 1.299 70 N HN 0.352 nan 8.380 nan 0.000 0.502 71 V N -2.339 117.596 119.914 0.034 0.000 3.046 71 V HA 1.059 5.179 4.120 0.001 0.000 0.316 71 V C 0.245 176.364 176.094 0.041 0.000 1.104 71 V CA -0.682 61.632 62.300 0.024 0.000 1.006 71 V CB 1.357 33.235 31.823 0.091 0.000 1.058 71 V HN 0.745 nan 8.190 nan 0.000 0.440 72 G N 1.669 110.488 108.800 0.032 0.000 2.576 72 G HA2 0.801 4.762 3.960 0.001 0.000 0.290 72 G HA3 0.801 4.762 3.960 0.001 0.000 0.290 72 G C -1.353 173.588 174.900 0.067 0.000 1.442 72 G CA -0.320 44.809 45.100 0.049 0.000 0.792 72 G HN 1.812 nan 8.290 nan 0.000 0.491 73 M N -1.119 118.546 119.600 0.108 0.000 2.833 73 M HA 0.836 5.317 4.480 0.001 0.000 0.270 73 M C -2.004 174.380 176.300 0.139 0.000 1.209 73 M CA -1.098 54.258 55.300 0.094 0.000 0.826 73 M CB 1.755 34.505 32.600 0.250 0.000 1.657 73 M HN 1.185 nan 8.290 nan 0.000 0.492 74 V N 1.728 121.698 119.914 0.094 0.000 2.577 74 V HA 0.742 4.863 4.120 0.001 0.000 0.303 74 V C -1.963 174.245 176.094 0.190 0.000 1.042 74 V CA -0.621 61.772 62.300 0.155 0.000 0.872 74 V CB 1.988 33.886 31.823 0.124 0.000 0.998 74 V HN 0.903 nan 8.190 nan 0.000 0.423 75 L N 7.390 128.748 121.223 0.226 0.000 2.325 75 L HA 0.634 4.974 4.340 0.001 0.000 0.281 75 L C -1.012 175.943 176.870 0.141 0.000 1.004 75 L CA -0.624 54.359 54.840 0.239 0.000 0.823 75 L CB 1.755 43.917 42.059 0.172 0.000 1.236 75 L HN 0.649 nan 8.230 nan 0.000 0.415 76 I N 5.732 126.392 120.570 0.150 0.000 2.359 76 I HA 0.317 4.488 4.170 0.001 0.000 0.284 76 I C -0.180 175.979 176.117 0.070 0.000 1.018 76 I CA -0.138 61.233 61.300 0.119 0.000 1.173 76 I CB 1.245 39.349 38.000 0.173 0.000 1.326 76 I HN 0.398 nan 8.210 nan 0.000 0.462 77 L N 7.245 128.472 121.223 0.006 0.000 2.400 77 L HA 0.611 4.952 4.340 0.001 0.000 0.264 77 L C -2.251 174.558 176.870 -0.102 0.000 1.061 77 L CA -2.013 52.762 54.840 -0.110 0.000 0.799 77 L CB 0.538 42.552 42.059 -0.075 0.000 1.240 77 L HN 0.257 nan 8.230 nan 0.000 0.461 78 P HA 0.050 nan 4.420 nan 0.000 0.272 78 P C -0.899 176.404 177.300 0.005 0.000 1.230 78 P CA -0.449 62.526 63.100 -0.209 0.000 0.788 78 P CB 0.453 31.771 31.700 -0.637 0.000 0.949 79 E N 0.800 120.994 120.200 -0.010 0.000 2.480 79 E HA 0.281 4.631 4.350 0.001 0.000 0.258 79 E C 1.318 177.939 176.600 0.035 0.000 0.984 79 E CA 1.823 58.240 56.400 0.027 0.000 0.930 79 E CB -0.704 29.007 29.700 0.019 0.000 0.936 79 E HN 0.672 nan 8.360 nan 0.000 0.466 80 G N 3.546 112.367 108.800 0.035 0.000 2.284 80 G HA2 -0.259 3.702 3.960 0.001 0.000 0.216 80 G HA3 -0.259 3.702 3.960 0.001 0.000 0.216 80 G C 0.024 174.880 174.900 -0.074 0.000 1.009 80 G CA -0.168 44.904 45.100 -0.047 0.000 0.625 80 G HN 0.420 nan 8.290 nan 0.000 0.501 81 F N 2.079 121.983 119.950 -0.076 0.000 2.418 81 F HA 0.673 5.200 4.527 0.001 0.000 0.341 81 F C 0.959 176.734 175.800 -0.041 0.000 1.120 81 F CA 0.251 58.228 58.000 -0.040 0.000 1.232 81 F CB 0.917 39.904 39.000 -0.021 0.000 1.175 81 F HN 0.209 nan 8.300 nan 0.000 0.569 82 E N 0.714 120.980 120.200 0.111 0.000 2.454 82 E HA 0.345 4.695 4.350 0.001 0.000 0.279 82 E C -1.786 174.800 176.600 -0.023 0.000 1.029 82 E CA -1.328 55.094 56.400 0.036 0.000 0.831 82 E CB 2.203 31.909 29.700 0.011 0.000 1.405 82 E HN 0.347 nan 8.360 nan 0.000 0.463 83 L N 1.634 122.837 121.223 -0.032 0.000 2.453 83 L HA 0.368 4.708 4.340 0.001 0.000 0.272 83 L C -0.487 176.348 176.870 -0.058 0.000 1.182 83 L CA 0.317 55.115 54.840 -0.069 0.000 0.858 83 L CB 0.456 42.505 42.059 -0.017 0.000 1.120 83 L HN 0.601 nan 8.230 nan 0.000 0.474 84 A N 7.635 130.402 122.820 -0.088 0.000 2.450 84 A HA 0.538 4.858 4.320 0.001 0.000 0.255 84 A C -2.268 175.297 177.584 -0.031 0.000 1.096 84 A CA -1.119 50.880 52.037 -0.064 0.000 0.778 84 A CB -0.717 18.234 19.000 -0.083 0.000 1.031 84 A HN 0.698 nan 8.150 nan 0.000 0.494 85 P HA 0.189 nan 4.420 nan 0.000 0.274 85 P C -2.234 175.062 177.300 -0.007 0.000 1.231 85 P CA -1.396 61.700 63.100 -0.006 0.000 0.790 85 P CB 0.351 32.050 31.700 -0.002 0.000 0.951 86 P HA -0.263 nan 4.420 nan 0.000 0.217 86 P C 1.063 178.361 177.300 -0.003 0.000 1.158 86 P CA 2.130 65.228 63.100 -0.004 0.000 0.887 86 P CB -0.394 31.306 31.700 -0.000 0.000 0.792 87 D N -1.642 118.758 120.400 -0.000 0.000 2.265 87 D HA -0.185 4.456 4.640 0.001 0.000 0.208 87 D C 1.618 177.918 176.300 -0.001 0.000 0.977 87 D CA 0.942 54.942 54.000 0.000 0.000 0.871 87 D CB -0.412 40.389 40.800 0.002 0.000 0.925 87 D HN 0.022 nan 8.370 nan 0.000 0.485 88 R N 0.140 120.637 120.500 -0.005 0.000 2.280 88 R HA 0.208 4.548 4.340 0.001 0.000 0.195 88 R C -0.078 176.218 176.300 -0.007 0.000 0.935 88 R CA -0.010 56.087 56.100 -0.006 0.000 1.033 88 R CB 0.272 30.565 30.300 -0.010 0.000 0.964 88 R HN 0.205 nan 8.270 nan 0.000 0.489 89 V N 5.556 125.464 119.914 -0.009 0.000 2.389 89 V HA 0.155 4.275 4.120 0.001 0.000 0.264 89 V C -1.922 174.169 176.094 -0.003 0.000 1.049 89 V CA -1.631 60.663 62.300 -0.011 0.000 0.932 89 V CB 0.993 32.807 31.823 -0.015 0.000 1.011 89 V HN 0.023 nan 8.190 nan 0.000 0.475 90 P HA 0.100 nan 4.420 nan 0.000 0.269 90 P C 0.777 178.079 177.300 0.004 0.000 1.209 90 P CA -0.003 63.099 63.100 0.004 0.000 0.776 90 P CB 1.100 32.806 31.700 0.009 0.000 0.876 91 A N 3.819 126.642 122.820 0.005 0.000 1.927 91 A HA -0.266 4.054 4.320 0.001 0.000 0.220 91 A C 2.033 179.621 177.584 0.006 0.000 1.185 91 A CA 2.329 54.369 52.037 0.005 0.000 0.639 91 A CB -1.348 17.655 19.000 0.005 0.000 0.820 91 A HN 0.736 nan 8.150 nan 0.000 0.451 92 E N -0.370 119.835 120.200 0.008 0.000 2.204 92 E HA -0.121 4.229 4.350 0.001 0.000 0.195 92 E C 1.721 178.327 176.600 0.011 0.000 0.990 92 E CA 1.382 57.787 56.400 0.009 0.000 0.821 92 E CB -0.371 29.335 29.700 0.010 0.000 0.750 92 E HN 0.670 nan 8.360 nan 0.000 0.477 93 I N 0.721 121.296 120.570 0.009 0.000 2.480 93 I HA -0.112 4.059 4.170 0.001 0.000 0.251 93 I C 2.312 178.435 176.117 0.011 0.000 1.124 93 I CA 0.561 61.867 61.300 0.009 0.000 1.444 93 I CB -0.128 37.874 38.000 0.003 0.000 1.098 93 I HN 0.046 nan 8.210 nan 0.000 0.428 94 K N 0.631 121.035 120.400 0.006 0.000 2.103 94 K HA -0.234 4.086 4.320 0.001 0.000 0.207 94 K C 2.065 178.671 176.600 0.010 0.000 1.048 94 K CA 1.226 57.516 56.287 0.003 0.000 0.930 94 K CB -0.183 32.315 32.500 -0.003 0.000 0.716 94 K HN 0.249 nan 8.250 nan 0.000 0.444 95 E N 1.887 122.094 120.200 0.012 0.000 2.049 95 E HA -0.224 4.126 4.350 0.001 0.000 0.198 95 E C 1.660 178.275 176.600 0.026 0.000 1.007 95 E CA 1.660 58.070 56.400 0.016 0.000 0.809 95 E CB 0.070 29.778 29.700 0.013 0.000 0.749 95 E HN 0.218 nan 8.360 nan 0.000 0.450 96 K N -0.033 120.384 120.400 0.028 0.000 2.209 96 K HA -0.069 4.252 4.320 0.001 0.000 0.204 96 K C 2.173 178.811 176.600 0.064 0.000 1.048 96 K CA 0.956 57.266 56.287 0.039 0.000 0.940 96 K CB 0.107 32.625 32.500 0.031 0.000 0.729 96 K HN 0.039 nan 8.250 nan 0.000 0.451 97 V N 0.438 120.388 119.914 0.060 0.000 2.488 97 V HA -0.057 4.063 4.120 0.001 0.000 0.246 97 V C 1.341 177.482 176.094 0.079 0.000 1.046 97 V CA 1.290 63.642 62.300 0.087 0.000 1.053 97 V CB -0.842 31.026 31.823 0.074 0.000 0.679 97 V HN 0.658 nan 8.190 nan 0.000 0.458 98 G N 0.532 109.365 108.800 0.054 0.000 2.598 98 G HA2 -0.345 3.616 3.960 0.001 0.000 0.244 98 G HA3 -0.345 3.616 3.960 0.001 0.000 0.244 98 G C -0.086 174.807 174.900 -0.011 0.000 1.302 98 G CA 0.256 45.399 45.100 0.071 0.000 0.903 98 G HN 0.556 nan 8.290 nan 0.000 0.575 99 N N 0.636 119.360 118.700 0.039 0.000 3.034 99 N HA 0.528 5.268 4.740 0.001 0.000 0.265 99 N C -0.252 175.112 175.510 -0.244 0.000 1.166 99 N CA -0.023 52.986 53.050 -0.068 0.000 1.081 99 N CB -0.472 38.076 38.487 0.101 0.000 1.378 99 N HN 0.575 nan 8.380 nan 0.000 0.520 100 L N 1.725 122.626 121.223 -0.537 0.000 2.370 100 L HA 0.447 4.787 4.340 0.001 0.000 0.266 100 L C -1.090 175.199 176.870 -0.968 0.000 1.002 100 L CA -1.056 53.367 54.840 -0.695 0.000 0.818 100 L CB 1.722 43.283 42.059 -0.830 0.000 1.325 100 L HN 0.259 nan 8.230 nan 0.000 0.418 101 Y N 1.019 121.063 120.300 -0.427 0.000 2.919 101 Y HA 0.363 4.913 4.550 0.000 0.000 0.341 101 Y C -0.619 175.141 175.900 -0.234 0.000 1.045 101 Y CA -0.764 57.181 58.100 -0.258 0.000 1.218 101 Y CB 0.108 38.477 38.460 -0.152 0.000 1.137 101 Y HN 0.274 nan 8.280 nan 0.000 0.577 102 Y N 2.277 122.572 120.300 -0.009 0.000 2.526 102 Y HA 0.174 4.725 4.550 0.000 0.000 0.330 102 Y C 0.569 176.494 175.900 0.042 0.000 1.156 102 Y CA 0.022 58.130 58.100 0.013 0.000 1.419 102 Y CB 0.598 39.049 38.460 -0.015 0.000 1.250 102 Y HN 0.360 nan 8.280 nan 0.000 0.540 103 Q N 5.303 125.224 119.800 0.200 0.000 2.387 103 Q HA 0.415 4.755 4.340 0.001 0.000 0.273 103 Q C -2.677 173.403 176.000 0.134 0.000 1.089 103 Q CA -2.416 53.465 55.803 0.131 0.000 0.824 103 Q CB 2.062 30.847 28.738 0.079 0.000 1.367 103 Q HN 0.372 nan 8.270 nan 0.000 0.443 104 P HA 0.046 nan 4.420 nan 0.000 0.278 104 P C 0.200 177.590 177.300 0.151 0.000 1.238 104 P CA -0.217 62.961 63.100 0.130 0.000 0.794 104 P CB 0.823 32.584 31.700 0.101 0.000 0.955 105 Y N 2.360 122.699 120.300 0.066 0.000 2.193 105 Y HA -0.202 4.348 4.550 0.000 0.000 0.285 105 Y C 1.171 177.107 175.900 0.060 0.000 1.166 105 Y CA 2.312 60.452 58.100 0.067 0.000 1.181 105 Y CB 0.178 38.678 38.460 0.067 0.000 0.976 105 Y HN 0.574 nan 8.280 nan 0.000 0.520 106 S N -3.469 112.346 115.700 0.192 0.000 2.615 106 S HA 0.360 4.831 4.470 0.001 0.000 0.269 106 S C -2.481 172.177 174.600 0.097 0.000 1.161 106 S CA -1.006 57.256 58.200 0.104 0.000 0.817 106 S CB 1.700 64.993 63.200 0.155 0.000 1.131 106 S HN -0.207 nan 8.310 nan 0.000 0.467 107 P HA 0.078 nan 4.420 nan 0.000 0.222 107 P C 0.352 177.688 177.300 0.060 0.000 1.147 107 P CA 1.028 64.161 63.100 0.055 0.000 0.790 107 P CB -0.022 31.701 31.700 0.038 0.000 0.780 108 E N -1.193 119.050 120.200 0.071 0.000 2.479 108 E HA 0.033 4.384 4.350 0.001 0.000 0.193 108 E C 0.367 177.011 176.600 0.074 0.000 1.049 108 E CA 0.364 56.803 56.400 0.065 0.000 0.870 108 E CB -0.126 29.611 29.700 0.061 0.000 0.944 108 E HN 0.364 nan 8.360 nan 0.000 0.492 109 Q N 0.244 120.104 119.800 0.099 0.000 2.943 109 Q HA 0.267 4.607 4.340 0.001 0.000 0.327 109 Q C 0.145 176.209 176.000 0.105 0.000 0.937 109 Q CA -0.125 55.739 55.803 0.102 0.000 0.914 109 Q CB 0.871 29.690 28.738 0.136 0.000 1.339 109 Q HN 0.011 nan 8.270 nan 0.000 0.417 110 K N 0.744 121.191 120.400 0.079 0.000 2.439 110 K HA -0.070 4.250 4.320 0.001 0.000 0.197 110 K C 1.224 177.866 176.600 0.071 0.000 1.041 110 K CA 0.731 57.061 56.287 0.072 0.000 0.970 110 K CB 0.204 32.735 32.500 0.051 0.000 0.773 110 K HN 0.429 nan 8.250 nan 0.000 0.479 111 N N 0.913 119.656 118.700 0.072 0.000 2.398 111 N HA -0.040 4.700 4.740 0.001 0.000 0.188 111 N C 0.182 175.732 175.510 0.067 0.000 1.122 111 N CA 0.340 53.436 53.050 0.075 0.000 0.866 111 N CB 0.237 38.768 38.487 0.074 0.000 0.970 111 N HN 0.123 nan 8.380 nan 0.000 0.462 112 I N 1.622 122.242 120.570 0.083 0.000 2.382 112 I HA 0.337 4.508 4.170 0.001 0.000 0.286 112 I C -0.508 175.700 176.117 0.152 0.000 1.002 112 I CA -0.693 60.664 61.300 0.096 0.000 1.135 112 I CB 1.600 39.635 38.000 0.058 0.000 1.288 112 I HN -0.169 nan 8.210 nan 0.000 0.448 113 L N 7.078 128.384 121.223 0.139 0.000 2.330 113 L HA 0.826 5.166 4.340 0.001 0.000 0.271 113 L C -0.361 176.639 176.870 0.217 0.000 1.013 113 L CA -1.042 53.893 54.840 0.158 0.000 0.816 113 L CB 2.119 44.218 42.059 0.067 0.000 1.287 113 L HN 0.408 nan 8.230 nan 0.000 0.435 114 V N 0.017 120.077 119.914 0.243 0.000 3.188 114 V HA 0.882 5.002 4.120 0.001 0.000 0.305 114 V C -1.317 174.924 176.094 0.245 0.000 1.232 114 V CA -0.707 61.736 62.300 0.239 0.000 1.043 114 V CB 2.238 34.178 31.823 0.195 0.000 1.068 114 V HN 0.552 nan 8.190 nan 0.000 0.439 115 V N 0.904 120.930 119.914 0.186 0.000 3.098 115 V HA 0.967 5.087 4.120 0.001 0.000 0.294 115 V C -0.003 176.115 176.094 0.041 0.000 1.351 115 V CA 0.864 63.208 62.300 0.073 0.000 0.999 115 V CB 1.672 33.505 31.823 0.016 0.000 1.104 115 V HN 2.837 nan 8.190 nan 0.000 0.438 116 G N 5.197 113.987 108.800 -0.017 0.000 2.484 116 G HA2 0.137 4.097 3.960 0.001 0.000 0.685 116 G HA3 0.137 4.097 3.960 0.001 0.000 0.685 116 G C -3.198 171.706 174.900 0.006 0.000 1.294 116 G CA -0.259 44.844 45.100 0.004 0.000 0.879 116 G HN 0.886 nan 8.290 nan 0.000 0.646 117 P HA 0.585 nan 4.420 nan 0.000 0.279 117 P C -0.061 177.255 177.300 0.027 0.000 1.239 117 P CA -0.079 63.064 63.100 0.073 0.000 0.789 117 P CB 1.570 33.374 31.700 0.172 0.000 0.933 118 V N -0.924 119.020 119.914 0.050 0.000 3.087 118 V HA 0.526 4.647 4.120 0.001 0.000 0.306 118 V C -3.047 173.162 176.094 0.192 0.000 1.187 118 V CA -3.164 59.187 62.300 0.083 0.000 0.999 118 V CB 1.508 33.282 31.823 -0.082 0.000 1.049 118 V HN 0.224 nan 8.190 nan 0.000 0.431 119 P HA 0.173 nan 4.420 nan 0.000 0.260 119 P C 1.096 178.543 177.300 0.245 0.000 1.185 119 P CA 0.916 64.145 63.100 0.215 0.000 0.763 119 P CB 0.836 32.637 31.700 0.169 0.000 0.776 120 G N 3.966 112.893 108.800 0.211 0.000 2.432 120 G HA2 -0.233 3.727 3.960 0.001 0.000 0.219 120 G HA3 -0.233 3.727 3.960 0.001 0.000 0.219 120 G C 1.275 176.360 174.900 0.308 0.000 1.135 120 G CA 0.394 45.674 45.100 0.299 0.000 0.767 120 G HN 0.429 nan 8.290 nan 0.000 0.550 121 K N 0.042 120.567 120.400 0.208 0.000 2.097 121 K HA -0.077 4.243 4.320 0.001 0.000 0.206 121 K C 2.362 178.951 176.600 -0.019 0.000 1.049 121 K CA 1.359 57.693 56.287 0.078 0.000 0.933 121 K CB -0.075 32.454 32.500 0.048 0.000 0.717 121 K HN 0.296 nan 8.250 nan 0.000 0.442 122 K N -0.355 119.991 120.400 -0.091 0.000 2.242 122 K HA -0.030 4.291 4.320 0.001 0.000 0.200 122 K C 0.403 176.701 176.600 -0.505 0.000 1.050 122 K CA 0.661 56.733 56.287 -0.358 0.000 0.981 122 K CB 0.381 32.542 32.500 -0.565 0.000 0.795 122 K HN 0.040 nan 8.250 nan 0.000 0.477 123 Y N 0.132 120.481 120.300 0.082 0.000 2.720 123 Y HA 0.237 4.787 4.550 0.001 0.000 0.268 123 Y C 1.497 177.468 175.900 0.117 0.000 1.142 123 Y CA -0.412 57.739 58.100 0.085 0.000 1.193 123 Y CB 0.602 39.105 38.460 0.071 0.000 1.176 123 Y HN -0.002 nan 8.280 nan 0.000 0.542 124 S N 0.375 116.205 115.700 0.217 0.000 2.400 124 S HA -0.170 4.300 4.470 0.001 0.000 0.232 124 S C 0.729 175.438 174.600 0.182 0.000 1.025 124 S CA 1.145 59.480 58.200 0.224 0.000 0.993 124 S CB -0.015 63.275 63.200 0.150 0.000 0.808 124 S HN 0.615 nan 8.310 nan 0.000 0.478 125 E N -0.170 120.119 120.200 0.149 0.000 2.234 125 E HA 0.558 4.908 4.350 0.001 0.000 0.266 125 E C -1.221 175.476 176.600 0.161 0.000 0.877 125 E CA -0.520 55.952 56.400 0.122 0.000 0.758 125 E CB 1.171 30.912 29.700 0.069 0.000 1.170 125 E HN 0.313 nan 8.360 nan 0.000 0.415 126 M N 2.419 122.108 119.600 0.149 0.000 2.619 126 M HA 0.483 4.963 4.480 0.001 0.000 0.297 126 M C -1.261 175.106 176.300 0.112 0.000 1.229 126 M CA -1.149 54.263 55.300 0.187 0.000 0.860 126 M CB 2.472 35.222 32.600 0.249 0.000 1.741 126 M HN 0.224 nan 8.290 nan 0.000 0.462 127 V N 1.986 121.981 119.914 0.135 0.000 2.604 127 V HA 0.630 4.750 4.120 0.001 0.000 0.305 127 V C -0.849 175.269 176.094 0.041 0.000 1.043 127 V CA -0.761 61.571 62.300 0.052 0.000 0.888 127 V CB 2.119 33.969 31.823 0.046 0.000 0.995 127 V HN 0.636 nan 8.190 nan 0.000 0.429 128 V N 5.938 125.760 119.914 -0.153 0.000 2.444 128 V HA 0.460 4.580 4.120 0.001 0.000 0.294 128 V C -2.478 173.420 176.094 -0.326 0.000 1.022 128 V CA -1.903 60.145 62.300 -0.420 0.000 0.850 128 V CB 2.073 33.498 31.823 -0.663 0.000 0.992 128 V HN 0.748 nan 8.190 nan 0.000 0.426 129 P HA 0.421 nan 4.420 nan 0.000 0.287 129 P C -1.010 176.089 177.300 -0.336 0.000 1.307 129 P CA -0.087 62.868 63.100 -0.241 0.000 0.777 129 P CB 1.170 32.800 31.700 -0.117 0.000 0.883 130 I N 4.630 124.867 120.570 -0.555 0.000 2.441 130 I HA 0.326 4.496 4.170 0.001 0.000 0.295 130 I C 0.263 176.111 176.117 -0.448 0.000 0.994 130 I CA -1.169 59.773 61.300 -0.596 0.000 1.144 130 I CB 1.890 39.299 38.000 -0.985 0.000 1.314 130 I HN 0.235 nan 8.210 nan 0.000 0.445 131 L N 6.403 127.525 121.223 -0.169 0.000 2.272 131 L HA 0.410 4.750 4.340 0.001 0.000 0.289 131 L C 0.525 177.388 176.870 -0.012 0.000 1.032 131 L CA 0.086 54.893 54.840 -0.055 0.000 0.810 131 L CB 1.217 43.243 42.059 -0.056 0.000 1.205 131 L HN 0.746 nan 8.230 nan 0.000 0.422 132 S N 6.467 122.195 115.700 0.047 0.000 2.592 132 S HA 0.631 5.102 4.470 0.001 0.000 0.271 132 S C -2.368 171.971 174.600 -0.433 0.000 1.326 132 S CA -0.886 57.138 58.200 -0.293 0.000 1.024 132 S CB 0.643 63.824 63.200 -0.032 0.000 0.921 132 S HN 0.649 nan 8.310 nan 0.000 0.527 133 P HA 0.420 nan 4.420 nan 0.000 0.312 133 P C -1.202 175.941 177.300 -0.262 0.000 1.308 133 P CA -0.189 62.661 63.100 -0.416 0.000 0.743 133 P CB 0.392 31.813 31.700 -0.465 0.000 1.364 134 D N -1.477 118.818 120.400 -0.175 0.000 2.479 134 D HA 0.280 4.921 4.640 0.001 0.000 0.246 134 D C -2.138 174.097 176.300 -0.109 0.000 1.336 134 D CA -2.278 51.663 54.000 -0.098 0.000 0.967 134 D CB 0.989 41.765 40.800 -0.041 0.000 1.275 134 D HN -0.104 nan 8.370 nan 0.000 0.577 135 P HA -0.136 nan 4.420 nan 0.000 0.217 135 P C 1.080 178.336 177.300 -0.073 0.000 1.148 135 P CA 1.460 64.416 63.100 -0.240 0.000 0.828 135 P CB 0.344 31.614 31.700 -0.718 0.000 0.783 136 A N -0.316 122.513 122.820 0.016 0.000 1.933 136 A HA -0.194 4.126 4.320 0.001 0.000 0.218 136 A C 1.963 179.557 177.584 0.018 0.000 1.175 136 A CA 1.695 53.765 52.037 0.055 0.000 0.628 136 A CB -0.749 18.302 19.000 0.085 0.000 0.814 136 A HN 0.212 nan 8.150 nan 0.000 0.444 137 K N -1.398 118.999 120.400 -0.004 0.000 2.354 137 K HA 0.101 4.421 4.320 0.001 0.000 0.194 137 K C -0.052 176.535 176.600 -0.021 0.000 1.038 137 K CA -0.077 56.204 56.287 -0.010 0.000 1.052 137 K CB 0.349 32.841 32.500 -0.013 0.000 0.861 137 K HN 0.278 nan 8.250 nan 0.000 0.535 138 N N 1.518 120.196 118.700 -0.037 0.000 2.524 138 N HA 0.130 4.870 4.740 0.001 0.000 0.261 138 N C -0.141 175.350 175.510 -0.033 0.000 0.998 138 N CA -0.083 52.943 53.050 -0.039 0.000 0.915 138 N CB 1.206 39.656 38.487 -0.062 0.000 1.187 138 N HN -0.119 nan 8.380 nan 0.000 0.507 139 K N 1.370 121.761 120.400 -0.014 0.000 2.362 139 K HA 0.059 4.380 4.320 0.001 0.000 0.200 139 K C 0.483 177.085 176.600 0.002 0.000 1.046 139 K CA 0.648 56.933 56.287 -0.004 0.000 0.952 139 K CB 0.299 32.802 32.500 0.005 0.000 0.753 139 K HN 0.453 nan 8.250 nan 0.000 0.466 140 N N 0.677 119.377 118.700 0.001 0.000 2.383 140 N HA 0.002 4.742 4.740 0.001 0.000 0.192 140 N C -0.397 175.133 175.510 0.034 0.000 1.141 140 N CA 0.397 53.459 53.050 0.019 0.000 0.851 140 N CB 0.638 39.134 38.487 0.014 0.000 0.976 140 N HN -0.095 nan 8.380 nan 0.000 0.465 141 V N -0.317 119.603 119.914 0.010 0.000 2.962 141 V HA 0.507 4.627 4.120 0.001 0.000 0.313 141 V C -0.121 175.961 176.094 -0.020 0.000 1.099 141 V CA -0.667 61.658 62.300 0.041 0.000 0.971 141 V CB 2.346 34.136 31.823 -0.055 0.000 1.028 141 V HN -0.081 nan 8.190 nan 0.000 0.430 142 S N 0.063 115.795 115.700 0.054 0.000 2.685 142 S HA 0.585 5.056 4.470 0.001 0.000 0.282 142 S C -1.164 173.292 174.600 -0.240 0.000 1.159 142 S CA -0.553 57.544 58.200 -0.173 0.000 0.833 142 S CB 1.387 64.558 63.200 -0.048 0.000 1.151 142 S HN 0.569 nan 8.310 nan 0.000 0.485 143 Y N 1.675 122.003 120.300 0.048 0.000 2.971 143 Y HA 0.338 4.888 4.550 0.001 0.000 0.384 143 Y C 0.199 176.060 175.900 -0.065 0.000 1.166 143 Y CA -0.300 57.815 58.100 0.026 0.000 1.973 143 Y CB -0.992 37.475 38.460 0.011 0.000 2.082 143 Y HN 0.181 nan 8.280 nan 0.000 0.420 144 L N 0.158 121.284 121.223 -0.161 0.000 2.376 144 L HA 0.478 4.818 4.340 0.001 0.000 0.267 144 L C 0.177 176.842 176.870 -0.341 0.000 1.035 144 L CA -1.428 53.185 54.840 -0.378 0.000 0.800 144 L CB 1.079 42.661 42.059 -0.796 0.000 1.290 144 L HN 0.046 nan 8.230 nan 0.000 0.462 145 K N 0.705 120.929 120.400 -0.293 0.000 2.264 145 K HA 0.332 4.652 4.320 0.001 0.000 0.277 145 K C -1.647 174.834 176.600 -0.198 0.000 1.067 145 K CA -0.323 55.870 56.287 -0.156 0.000 0.900 145 K CB 0.396 32.835 32.500 -0.103 0.000 1.124 145 K HN 0.309 nan 8.250 nan 0.000 0.469 146 Y N 4.603 124.856 120.300 -0.078 0.000 2.387 146 Y HA 0.344 4.894 4.550 0.000 0.000 0.330 146 Y C -1.927 173.854 175.900 -0.198 0.000 1.133 146 Y CA -2.299 55.731 58.100 -0.118 0.000 1.152 146 Y CB 1.322 39.701 38.460 -0.135 0.000 1.215 146 Y HN 0.559 nan 8.280 nan 0.000 0.466 147 P HA 0.418 nan 4.420 nan 0.000 0.284 147 P C -0.926 176.081 177.300 -0.489 0.000 1.258 147 P CA -0.132 62.786 63.100 -0.304 0.000 0.824 147 P CB 1.928 33.430 31.700 -0.330 0.000 1.038 148 I N 2.378 122.599 120.570 -0.582 0.000 2.533 148 I HA 0.328 4.498 4.170 0.001 0.000 0.290 148 I C -0.696 175.126 176.117 -0.490 0.000 1.056 148 I CA -0.935 60.090 61.300 -0.458 0.000 1.057 148 I CB 1.847 39.699 38.000 -0.247 0.000 1.240 148 I HN 0.277 nan 8.210 nan 0.000 0.423 149 Y N 5.550 125.868 120.300 0.031 0.000 2.409 149 Y HA 0.582 5.133 4.550 0.000 0.000 0.339 149 Y C -0.564 175.431 175.900 0.157 0.000 1.033 149 Y CA -0.882 57.259 58.100 0.069 0.000 1.094 149 Y CB 1.747 40.226 38.460 0.032 0.000 1.210 149 Y HN 0.357 nan 8.280 nan 0.000 0.456 150 F N 1.208 121.233 119.950 0.126 0.000 2.569 150 F HA 0.841 5.368 4.527 0.001 0.000 0.312 150 F C -0.528 175.298 175.800 0.044 0.000 1.109 150 F CA -1.114 56.927 58.000 0.068 0.000 0.919 150 F CB 2.106 41.117 39.000 0.019 0.000 1.211 150 F HN 0.532 nan 8.300 nan 0.000 0.446 151 G N 2.551 110.895 108.800 -0.761 0.000 2.626 151 G HA2 0.550 4.510 3.960 0.001 0.000 0.304 151 G HA3 0.550 4.510 3.960 0.001 0.000 0.304 151 G C -1.162 173.227 174.900 -0.853 0.000 1.385 151 G CA -0.693 44.058 45.100 -0.582 0.000 0.957 151 G HN 1.038 nan 8.290 nan 0.000 0.504 152 G N 0.510 108.776 108.800 -0.889 0.000 2.530 152 G HA2 0.508 4.469 3.960 0.001 0.000 0.316 152 G HA3 0.508 4.469 3.960 0.001 0.000 0.316 152 G C -1.050 173.814 174.900 -0.060 0.000 1.298 152 G CA -0.694 44.144 45.100 -0.436 0.000 0.948 152 G HN 0.687 nan 8.290 nan 0.000 0.486 153 N N 0.148 118.876 118.700 0.048 0.000 2.240 153 N HA 0.659 5.399 4.740 0.001 0.000 0.302 153 N C -0.329 175.123 175.510 -0.097 0.000 1.106 153 N CA -0.914 52.137 53.050 0.002 0.000 0.778 153 N CB 1.671 40.022 38.487 -0.227 0.000 1.431 153 N HN 0.622 nan 8.380 nan 0.000 0.479 154 R N 2.127 122.546 120.500 -0.135 0.000 2.621 154 R HA 0.745 5.085 4.340 0.001 0.000 0.284 154 R C -0.661 175.520 176.300 -0.198 0.000 0.998 154 R CA -0.472 55.501 56.100 -0.212 0.000 0.895 154 R CB 0.807 30.903 30.300 -0.340 0.000 1.195 154 R HN 0.770 nan 8.270 nan 0.000 0.450 155 G N 2.470 111.162 108.800 -0.181 0.000 2.692 155 G HA2 -0.172 3.788 3.960 0.001 0.000 0.686 155 G HA3 -0.172 3.788 3.960 0.001 0.000 0.686 155 G C -0.992 173.901 174.900 -0.012 0.000 1.243 155 G CA -0.900 44.142 45.100 -0.097 0.000 0.782 155 G HN 0.719 nan 8.290 nan 0.000 0.625 156 R N 0.271 120.766 120.500 -0.010 0.000 2.643 156 R HA 0.450 4.790 4.340 0.001 0.000 0.270 156 R C 1.394 177.670 176.300 -0.039 0.000 1.061 156 R CA 0.466 56.550 56.100 -0.028 0.000 1.107 156 R CB 0.467 30.738 30.300 -0.049 0.000 0.999 156 R HN 0.946 nan 8.270 nan 0.000 0.460 157 G N 0.704 109.352 108.800 -0.253 0.000 2.616 157 G HA2 0.030 3.990 3.960 0.001 0.000 0.268 157 G HA3 0.030 3.990 3.960 0.001 0.000 0.268 157 G C 0.047 174.721 174.900 -0.377 0.000 1.213 157 G CA -0.388 44.353 45.100 -0.600 0.000 0.926 157 G HN 0.492 nan 8.290 nan 0.000 0.523 158 Q N -1.783 117.808 119.800 -0.349 0.000 2.396 158 Q HA 0.314 4.654 4.340 0.001 0.000 0.209 158 Q C 0.455 176.310 176.000 -0.241 0.000 0.906 158 Q CA 0.100 55.766 55.803 -0.228 0.000 0.927 158 Q CB 0.977 29.620 28.738 -0.158 0.000 1.069 158 Q HN 0.316 nan 8.270 nan 0.000 0.523 159 V N -0.221 119.504 119.914 -0.316 0.000 2.932 159 V HA 0.427 4.548 4.120 0.001 0.000 0.307 159 V C -1.630 174.273 176.094 -0.318 0.000 1.147 159 V CA -1.074 61.082 62.300 -0.241 0.000 0.951 159 V CB 1.354 33.096 31.823 -0.135 0.000 1.031 159 V HN 0.114 nan 8.190 nan 0.000 0.426 160 Y N 5.052 125.288 120.300 -0.108 0.000 2.334 160 Y HA 0.426 4.976 4.550 0.000 0.000 0.325 160 Y C -1.335 174.426 175.900 -0.231 0.000 1.308 160 Y CA -1.341 56.650 58.100 -0.183 0.000 1.389 160 Y CB 0.492 38.863 38.460 -0.149 0.000 1.328 160 Y HN 0.447 nan 8.280 nan 0.000 0.532 161 P HA -0.206 nan 4.420 nan 0.000 0.217 161 P C 0.633 177.865 177.300 -0.113 0.000 1.151 161 P CA 2.128 65.099 63.100 -0.215 0.000 0.849 161 P CB 0.066 31.546 31.700 -0.366 0.000 0.787 162 D N -2.136 118.218 120.400 -0.076 0.000 2.371 162 D HA 0.027 4.667 4.640 0.001 0.000 0.221 162 D C 1.414 177.696 176.300 -0.030 0.000 0.986 162 D CA 1.029 54.997 54.000 -0.054 0.000 0.899 162 D CB -1.022 39.746 40.800 -0.053 0.000 0.902 162 D HN 0.254 nan 8.370 nan 0.000 0.530 163 G N -0.228 108.564 108.800 -0.014 0.000 2.157 163 G HA2 -0.271 3.689 3.960 0.001 0.000 0.239 163 G HA3 -0.271 3.689 3.960 0.001 0.000 0.239 163 G C 0.029 174.932 174.900 0.006 0.000 0.982 163 G CA 0.015 45.107 45.100 -0.013 0.000 0.650 163 G HN 0.466 nan 8.290 nan 0.000 0.527 164 K N 0.693 121.123 120.400 0.049 0.000 2.118 164 K HA 0.475 4.796 4.320 0.001 0.000 0.267 164 K C 0.526 177.197 176.600 0.119 0.000 0.991 164 K CA -0.583 55.747 56.287 0.073 0.000 0.916 164 K CB 1.202 33.747 32.500 0.075 0.000 1.041 164 K HN 0.145 nan 8.250 nan 0.000 0.455 165 K N 1.219 121.652 120.400 0.056 0.000 2.355 165 K HA 0.024 4.345 4.320 0.001 0.000 0.270 165 K C 0.539 177.246 176.600 0.180 0.000 1.003 165 K CA -0.145 56.147 56.287 0.007 0.000 0.957 165 K CB 0.755 33.138 32.500 -0.196 0.000 0.939 165 K HN 0.716 nan 8.250 nan 0.000 0.482 166 S N 0.806 116.559 115.700 0.088 0.000 2.671 166 S HA 0.069 4.539 4.470 0.001 0.000 0.272 166 S C 0.830 175.590 174.600 0.267 0.000 1.174 166 S CA -0.536 57.788 58.200 0.206 0.000 1.004 166 S CB 0.582 63.697 63.200 -0.141 0.000 1.077 166 S HN 0.792 nan 8.310 nan 0.000 0.553 167 N N -0.198 118.662 118.700 0.266 0.000 2.336 167 N HA -0.004 4.736 4.740 0.001 0.000 0.189 167 N C -0.090 175.550 175.510 0.216 0.000 1.113 167 N CA 0.015 53.240 53.050 0.291 0.000 0.858 167 N CB -0.749 37.837 38.487 0.165 0.000 0.970 167 N HN 0.577 nan 8.380 nan 0.000 0.471 168 N N 0.152 118.931 118.700 0.131 0.000 2.920 168 N HA 0.142 4.883 4.740 0.001 0.000 0.310 168 N C -1.264 174.276 175.510 0.050 0.000 1.384 168 N CA -0.099 52.996 53.050 0.074 0.000 1.083 168 N CB 0.109 38.608 38.487 0.021 0.000 1.389 168 N HN 0.186 nan 8.380 nan 0.000 0.521 169 T N -1.195 113.419 114.554 0.099 0.000 2.665 169 T HA 0.422 4.772 4.350 0.001 0.000 0.303 169 T C -1.025 173.717 174.700 0.069 0.000 1.334 169 T CA -0.644 61.471 62.100 0.026 0.000 1.011 169 T CB 0.383 69.205 68.868 -0.076 0.000 1.573 169 T HN 0.012 nan 8.240 nan 0.000 0.492 170 I N 2.254 122.816 120.570 -0.013 0.000 2.529 170 I HA 0.297 4.468 4.170 0.001 0.000 0.284 170 I C -0.802 175.266 176.117 -0.082 0.000 1.082 170 I CA -0.228 61.083 61.300 0.019 0.000 1.406 170 I CB 0.448 38.441 38.000 -0.012 0.000 1.405 170 I HN 0.520 nan 8.210 nan 0.000 0.548 171 Y N 4.910 125.216 120.300 0.010 0.000 2.377 171 Y HA 0.409 4.959 4.550 0.000 0.000 0.339 171 Y C 0.250 176.152 175.900 0.005 0.000 1.011 171 Y CA -0.590 57.517 58.100 0.013 0.000 1.093 171 Y CB 1.352 39.826 38.460 0.024 0.000 1.201 171 Y HN 0.499 nan 8.280 nan 0.000 0.455 172 N N 1.180 119.931 118.700 0.086 0.000 2.292 172 N HA 0.585 5.325 4.740 0.001 0.000 0.303 172 N C -1.090 174.457 175.510 0.061 0.000 1.140 172 N CA -0.848 52.232 53.050 0.051 0.000 0.788 172 N CB 2.136 40.624 38.487 0.002 0.000 1.361 172 N HN 0.689 nan 8.380 nan 0.000 0.489 173 A N 0.641 123.486 122.820 0.042 0.000 2.520 173 A HA 0.102 4.422 4.320 0.001 0.000 0.245 173 A C 1.343 178.945 177.584 0.030 0.000 1.072 173 A CA -0.021 52.038 52.037 0.037 0.000 0.761 173 A CB -0.026 18.987 19.000 0.022 0.000 1.004 173 A HN 0.769 nan 8.150 nan 0.000 0.499 174 S N 1.796 117.516 115.700 0.034 0.000 2.428 174 S HA 0.349 4.819 4.470 0.001 0.000 0.230 174 S C 0.805 175.415 174.600 0.017 0.000 1.014 174 S CA 0.761 58.977 58.200 0.027 0.000 0.957 174 S CB -0.302 62.917 63.200 0.031 0.000 0.784 174 S HN 1.850 nan 8.310 nan 0.000 0.499 175 A N 0.304 123.133 122.820 0.016 0.000 2.569 175 A HA 0.861 5.181 4.320 0.001 0.000 0.290 175 A C -0.634 176.955 177.584 0.010 0.000 1.136 175 A CA -0.551 51.493 52.037 0.011 0.000 0.710 175 A CB 0.786 19.793 19.000 0.011 0.000 1.303 175 A HN 0.777 nan 8.150 nan 0.000 0.413 176 A N -0.528 122.297 122.820 0.007 0.000 2.327 176 A HA 0.859 5.179 4.320 0.001 0.000 0.283 176 A C 0.566 178.153 177.584 0.005 0.000 1.127 176 A CA 0.435 52.475 52.037 0.005 0.000 0.810 176 A CB 0.365 19.367 19.000 0.004 0.000 1.066 176 A HN 2.677 nan 8.150 nan 0.000 0.492 177 G N 0.392 109.195 108.800 0.005 0.000 2.327 177 G HA2 0.378 4.338 3.960 0.001 0.000 0.291 177 G HA3 0.378 4.338 3.960 0.001 0.000 0.291 177 G C -1.235 173.667 174.900 0.003 0.000 1.290 177 G CA -0.686 44.417 45.100 0.004 0.000 0.857 177 G HN 0.789 nan 8.290 nan 0.000 0.520 178 K N 0.371 120.773 120.400 0.003 0.000 2.211 178 K HA 0.575 4.896 4.320 0.001 0.000 0.275 178 K C 0.084 176.685 176.600 0.003 0.000 1.024 178 K CA -0.677 55.611 56.287 0.002 0.000 0.887 178 K CB 0.652 33.154 32.500 0.002 0.000 1.084 178 K HN 0.349 nan 8.250 nan 0.000 0.463 179 I N 6.320 126.890 120.570 0.000 0.000 2.483 179 I HA -0.057 4.113 4.170 0.001 0.000 0.291 179 I C 1.219 177.337 176.117 0.001 0.000 1.112 179 I CA -0.202 61.098 61.300 0.000 0.000 1.350 179 I CB 0.658 38.654 38.000 -0.006 0.000 1.419 179 I HN 0.525 nan 8.210 nan 0.000 0.523 180 V N 3.227 123.144 119.914 0.005 0.000 3.647 180 V HA 0.579 4.699 4.120 0.001 0.000 0.279 180 V C 0.644 176.744 176.094 0.010 0.000 1.314 180 V CA 0.222 62.526 62.300 0.006 0.000 1.125 180 V CB -0.262 31.565 31.823 0.007 0.000 0.907 180 V HN 0.714 nan 8.190 nan 0.000 0.434 181 A N 0.254 123.081 122.820 0.012 0.000 2.547 181 A HA 0.782 5.102 4.320 0.001 0.000 0.298 181 A C -1.289 176.312 177.584 0.028 0.000 1.062 181 A CA -0.361 51.688 52.037 0.020 0.000 0.748 181 A CB 1.118 20.131 19.000 0.022 0.000 1.288 181 A HN 0.272 nan 8.150 nan 0.000 0.396 182 I N 2.470 123.063 120.570 0.039 0.000 2.448 182 I HA 0.349 4.520 4.170 0.001 0.000 0.281 182 I C -0.358 175.833 176.117 0.123 0.000 1.027 182 I CA -0.159 61.180 61.300 0.066 0.000 1.111 182 I CB 2.265 40.272 38.000 0.012 0.000 1.236 182 I HN 0.604 nan 8.210 nan 0.000 0.452 183 T N 5.065 119.706 114.554 0.145 0.000 2.771 183 T HA 0.392 4.742 4.350 0.001 0.000 0.281 183 T C 0.479 175.267 174.700 0.146 0.000 0.982 183 T CA -0.519 61.653 62.100 0.120 0.000 0.978 183 T CB 1.512 70.415 68.868 0.058 0.000 0.930 183 T HN 0.609 nan 8.240 nan 0.000 0.447 184 A N 4.220 127.093 122.820 0.089 0.000 2.898 184 A HA 0.267 4.587 4.320 0.001 0.000 0.288 184 A C 0.629 178.078 177.584 -0.226 0.000 1.771 184 A CA -0.411 51.529 52.037 -0.161 0.000 1.383 184 A CB -1.072 17.862 19.000 -0.109 0.000 1.028 184 A HN 0.817 nan 8.150 nan 0.000 0.595 185 L N 2.631 123.707 121.223 -0.245 0.000 2.605 185 L HA 0.076 4.417 4.340 0.001 0.000 0.296 185 L C 0.829 177.591 176.870 -0.179 0.000 1.255 185 L CA 1.935 56.674 54.840 -0.167 0.000 0.879 185 L CB -0.376 41.595 42.059 -0.148 0.000 1.124 185 L HN 1.034 nan 8.230 nan 0.000 0.507 186 S N 2.031 117.665 115.700 -0.109 0.000 3.588 186 S HA -0.174 4.296 4.470 0.001 0.000 0.852 186 S C -0.343 174.200 174.600 -0.095 0.000 1.287 186 S CA 0.433 58.579 58.200 -0.090 0.000 0.783 186 S CB -0.219 62.930 63.200 -0.086 0.000 0.441 186 S HN 0.816 nan 8.310 nan 0.000 0.323 187 E N 3.657 123.817 120.200 -0.067 0.000 2.217 187 E HA 0.129 4.479 4.350 0.001 0.000 0.279 187 E C 0.789 177.351 176.600 -0.062 0.000 1.068 187 E CA -0.131 56.234 56.400 -0.059 0.000 0.882 187 E CB 0.451 30.128 29.700 -0.039 0.000 1.039 187 E HN 0.661 nan 8.360 nan 0.000 0.418 188 K N 2.627 122.985 120.400 -0.071 0.000 3.100 188 K HA -0.289 4.031 4.320 0.001 0.000 0.261 188 K C 0.585 177.147 176.600 -0.064 0.000 0.920 188 K CA 1.144 57.392 56.287 -0.064 0.000 0.683 188 K CB -0.375 32.101 32.500 -0.040 0.000 1.349 188 K HN 0.421 nan 8.250 nan 0.000 0.473 189 K N -0.179 120.170 120.400 -0.086 0.000 2.440 189 K HA 0.067 4.387 4.320 0.001 0.000 0.207 189 K C 0.492 177.031 176.600 -0.101 0.000 1.112 189 K CA 0.763 57.005 56.287 -0.075 0.000 1.036 189 K CB 0.651 33.111 32.500 -0.065 0.000 0.935 189 K HN 0.485 nan 8.250 nan 0.000 0.564 190 G N 0.214 108.919 108.800 -0.158 0.000 2.795 190 G HA2 0.156 4.116 3.960 0.001 0.000 0.664 190 G HA3 0.156 4.116 3.960 0.001 0.000 0.664 190 G C 0.102 174.833 174.900 -0.283 0.000 1.381 190 G CA -0.434 44.532 45.100 -0.224 0.000 0.853 190 G HN 0.780 nan 8.290 nan 0.000 0.545 191 G N -1.950 106.632 108.800 -0.363 0.000 2.707 191 G HA2 0.469 4.430 3.960 0.001 0.000 0.686 191 G HA3 0.469 4.430 3.960 0.001 0.000 0.686 191 G C -0.577 174.014 174.900 -0.516 0.000 1.315 191 G CA 0.201 45.143 45.100 -0.263 0.000 0.832 191 G HN 1.863 nan 8.290 nan 0.000 0.573 192 F N -0.294 119.613 119.950 -0.071 0.000 2.664 192 F HA 0.669 5.196 4.527 0.001 0.000 0.317 192 F C 0.243 176.016 175.800 -0.046 0.000 1.108 192 F CA -0.817 57.154 58.000 -0.049 0.000 0.957 192 F CB 2.200 41.174 39.000 -0.043 0.000 1.365 192 F HN 0.504 nan 8.300 nan 0.000 0.475 193 E N 1.234 121.543 120.200 0.183 0.000 2.191 193 E HA 0.559 4.910 4.350 0.001 0.000 0.263 193 E C -1.546 175.112 176.600 0.097 0.000 0.881 193 E CA -0.705 55.753 56.400 0.096 0.000 0.757 193 E CB 2.737 32.469 29.700 0.054 0.000 1.147 193 E HN 0.233 nan 8.360 nan 0.000 0.414 194 V N 2.628 122.582 119.914 0.066 0.000 2.350 194 V HA 0.191 4.312 4.120 0.001 0.000 0.285 194 V C -0.197 175.917 176.094 0.033 0.000 1.014 194 V CA -0.651 61.674 62.300 0.041 0.000 0.831 194 V CB 1.539 33.376 31.823 0.023 0.000 1.000 194 V HN 0.577 nan 8.190 nan 0.000 0.433 195 S N 6.312 122.028 115.700 0.027 0.000 2.430 195 S HA 0.597 5.067 4.470 0.001 0.000 0.289 195 S C -0.191 174.419 174.600 0.016 0.000 1.143 195 S CA -0.257 57.956 58.200 0.021 0.000 1.067 195 S CB 0.476 63.688 63.200 0.020 0.000 0.964 195 S HN 0.543 nan 8.310 nan 0.000 0.485 196 I N 2.754 123.334 120.570 0.016 0.000 2.330 196 I HA 0.226 4.396 4.170 0.001 0.000 0.289 196 I C 0.478 176.601 176.117 0.010 0.000 1.001 196 I CA -0.298 61.009 61.300 0.012 0.000 1.193 196 I CB 1.221 39.229 38.000 0.014 0.000 1.345 196 I HN 0.571 nan 8.210 nan 0.000 0.461 197 E N 7.771 127.976 120.200 0.008 0.000 2.003 197 E HA 0.151 4.501 4.350 0.001 0.000 0.279 197 E C -0.419 176.184 176.600 0.006 0.000 1.132 197 E CA -0.481 55.923 56.400 0.007 0.000 0.888 197 E CB 0.552 30.255 29.700 0.006 0.000 1.056 197 E HN 0.420 nan 8.360 nan 0.000 0.399 198 K N 1.993 122.397 120.400 0.006 0.000 2.286 198 K HA 0.040 4.360 4.320 0.001 0.000 0.256 198 K C 1.103 177.706 176.600 0.004 0.000 0.999 198 K CA 0.285 56.575 56.287 0.005 0.000 0.908 198 K CB 0.540 33.043 32.500 0.006 0.000 0.981 198 K HN 0.586 nan 8.250 nan 0.000 0.500 199 A N 1.984 124.806 122.820 0.004 0.000 2.024 199 A HA -0.207 4.114 4.320 0.001 0.000 0.220 199 A C 1.513 179.098 177.584 0.003 0.000 1.164 199 A CA 2.052 54.090 52.037 0.003 0.000 0.643 199 A CB -0.741 18.261 19.000 0.002 0.000 0.806 199 A HN 0.882 nan 8.150 nan 0.000 0.451 200 N N -1.778 116.923 118.700 0.003 0.000 2.467 200 N HA 0.278 5.018 4.740 0.001 0.000 0.184 200 N C 1.034 176.545 175.510 0.003 0.000 1.106 200 N CA 1.355 54.407 53.050 0.003 0.000 0.892 200 N CB -0.102 38.387 38.487 0.003 0.000 0.969 200 N HN 0.710 nan 8.380 nan 0.000 0.454 201 G N -0.831 107.972 108.800 0.003 0.000 2.213 201 G HA2 -0.262 3.698 3.960 0.001 0.000 0.226 201 G HA3 -0.262 3.698 3.960 0.001 0.000 0.226 201 G C -0.454 174.449 174.900 0.004 0.000 0.992 201 G CA -0.086 45.016 45.100 0.004 0.000 0.632 201 G HN 0.460 nan 8.290 nan 0.000 0.511 202 E N 0.311 120.514 120.200 0.005 0.000 2.354 202 E HA 0.457 4.807 4.350 0.001 0.000 0.269 202 E C -0.099 176.505 176.600 0.007 0.000 1.036 202 E CA -0.256 56.148 56.400 0.005 0.000 0.876 202 E CB 1.992 31.696 29.700 0.005 0.000 1.009 202 E HN 0.137 nan 8.360 nan 0.000 0.416 203 V N 3.736 123.655 119.914 0.008 0.000 2.398 203 V HA 0.268 4.388 4.120 0.001 0.000 0.286 203 V C -0.000 176.100 176.094 0.011 0.000 1.026 203 V CA -0.736 61.570 62.300 0.009 0.000 0.868 203 V CB 1.322 33.151 31.823 0.009 0.000 0.982 203 V HN 0.479 nan 8.190 nan 0.000 0.443 204 V N 3.137 123.059 119.914 0.013 0.000 2.715 204 V HA 0.771 4.891 4.120 0.001 0.000 0.310 204 V C -0.449 175.657 176.094 0.020 0.000 1.054 204 V CA -0.773 61.537 62.300 0.016 0.000 0.928 204 V CB 1.882 33.715 31.823 0.016 0.000 1.007 204 V HN 0.468 nan 8.190 nan 0.000 0.437 205 V N 2.959 122.887 119.914 0.022 0.000 2.328 205 V HA 0.407 4.528 4.120 0.001 0.000 0.278 205 V C -0.585 175.530 176.094 0.034 0.000 1.021 205 V CA -0.223 62.093 62.300 0.026 0.000 0.838 205 V CB 0.830 32.667 31.823 0.023 0.000 0.999 205 V HN 0.945 nan 8.190 nan 0.000 0.447 206 D N 4.546 124.970 120.400 0.041 0.000 2.312 206 D HA 0.281 4.921 4.640 0.001 0.000 0.252 206 D C 0.163 176.494 176.300 0.051 0.000 1.150 206 D CA -0.188 53.844 54.000 0.055 0.000 0.870 206 D CB 1.023 41.862 40.800 0.064 0.000 1.153 206 D HN 0.277 nan 8.370 nan 0.000 0.457 207 K N 2.999 123.428 120.400 0.049 0.000 2.262 207 K HA 0.325 4.645 4.320 0.001 0.000 0.282 207 K C -0.270 176.309 176.600 -0.036 0.000 1.066 207 K CA -0.620 55.680 56.287 0.020 0.000 0.901 207 K CB 1.373 33.885 32.500 0.020 0.000 1.089 207 K HN 0.348 nan 8.250 nan 0.000 0.476 208 I N 5.636 126.161 120.570 -0.074 0.000 2.362 208 I HA 0.300 4.470 4.170 0.001 0.000 0.289 208 I C -2.205 173.779 176.117 -0.222 0.000 0.994 208 I CA -3.181 57.965 61.300 -0.258 0.000 1.158 208 I CB 1.026 38.977 38.000 -0.081 0.000 1.315 208 I HN 0.189 nan 8.210 nan 0.000 0.451 209 P HA 0.248 nan 4.420 nan 0.000 0.274 209 P C -0.398 176.838 177.300 -0.106 0.000 1.256 209 P CA -0.455 62.536 63.100 -0.181 0.000 0.795 209 P CB 0.688 32.305 31.700 -0.139 0.000 1.038 210 A N 0.534 123.318 122.820 -0.061 0.000 2.407 210 A HA 0.547 4.868 4.320 0.001 0.000 0.248 210 A C 1.210 178.802 177.584 0.014 0.000 1.082 210 A CA 0.867 52.888 52.037 -0.027 0.000 0.785 210 A CB -1.027 17.943 19.000 -0.049 0.000 1.020 210 A HN 0.788 nan 8.150 nan 0.000 0.489 211 G N 1.186 110.015 108.800 0.048 0.000 2.906 211 G HA2 -0.087 3.874 3.960 0.001 0.000 0.196 211 G HA3 -0.087 3.874 3.960 0.001 0.000 0.196 211 G C -2.366 172.580 174.900 0.077 0.000 2.215 211 G CA 0.007 45.143 45.100 0.061 0.000 1.518 211 G HN 0.900 nan 8.290 nan 0.000 0.495 212 P HA 0.407 nan 4.420 nan 0.000 0.274 212 P C -1.161 176.187 177.300 0.081 0.000 1.231 212 P CA 0.145 63.298 63.100 0.089 0.000 0.790 212 P CB 1.086 32.862 31.700 0.127 0.000 0.951 213 D N 1.297 121.730 120.400 0.054 0.000 2.229 213 D HA 0.341 4.982 4.640 0.001 0.000 0.249 213 D C 0.459 176.729 176.300 -0.051 0.000 1.027 213 D CA -0.396 53.615 54.000 0.018 0.000 0.923 213 D CB 1.246 42.056 40.800 0.016 0.000 1.174 213 D HN 0.245 nan 8.370 nan 0.000 0.443 214 L N 1.017 122.137 121.223 -0.171 0.000 2.418 214 L HA 0.322 4.663 4.340 0.001 0.000 0.265 214 L C 1.434 178.227 176.870 -0.127 0.000 1.143 214 L CA -0.312 54.400 54.840 -0.214 0.000 0.809 214 L CB 0.754 42.548 42.059 -0.441 0.000 1.124 214 L HN 0.429 nan 8.230 nan 0.000 0.456 215 I N -0.012 120.505 120.570 -0.090 0.000 4.147 215 I HA 0.238 4.408 4.170 0.001 0.000 0.329 215 I C -0.102 175.981 176.117 -0.056 0.000 1.424 215 I CA -0.392 60.874 61.300 -0.057 0.000 1.127 215 I CB 0.674 38.658 38.000 -0.028 0.000 1.128 215 I HN 0.294 nan 8.210 nan 0.000 0.417 216 V N -1.115 118.752 119.914 -0.079 0.000 3.019 216 V HA 0.689 4.809 4.120 0.001 0.000 0.317 216 V C -0.467 175.581 176.094 -0.077 0.000 1.094 216 V CA -0.664 61.597 62.300 -0.063 0.000 1.000 216 V CB 1.963 33.754 31.823 -0.053 0.000 1.060 216 V HN 0.174 nan 8.190 nan 0.000 0.443 217 K N 0.320 120.689 120.400 -0.053 0.000 2.395 217 K HA 0.530 4.850 4.320 0.001 0.000 0.245 217 K C -0.902 175.679 176.600 -0.032 0.000 1.017 217 K CA -0.837 55.421 56.287 -0.047 0.000 0.852 217 K CB 2.496 34.976 32.500 -0.034 0.000 1.311 217 K HN 0.807 nan 8.250 nan 0.000 0.452 218 E N -0.102 120.084 120.200 -0.023 0.000 2.376 218 E HA 0.132 4.483 4.350 0.001 0.000 0.266 218 E C 0.590 177.185 176.600 -0.008 0.000 1.009 218 E CA 0.895 57.288 56.400 -0.011 0.000 0.902 218 E CB 0.470 30.168 29.700 -0.003 0.000 0.972 218 E HN 0.848 nan 8.360 nan 0.000 0.439 219 G N 2.952 111.748 108.800 -0.006 0.000 2.194 219 G HA2 -0.313 3.647 3.960 0.001 0.000 0.236 219 G HA3 -0.313 3.647 3.960 0.001 0.000 0.236 219 G C 0.251 175.148 174.900 -0.006 0.000 0.987 219 G CA 0.156 45.254 45.100 -0.004 0.000 0.635 219 G HN 0.534 nan 8.290 nan 0.000 0.520 220 Q N 0.985 120.780 119.800 -0.009 0.000 2.293 220 Q HA 0.573 4.913 4.340 0.001 0.000 0.251 220 Q C -0.396 175.601 176.000 -0.006 0.000 0.930 220 Q CA 0.072 55.870 55.803 -0.009 0.000 0.893 220 Q CB 0.627 29.356 28.738 -0.014 0.000 1.215 220 Q HN 0.198 nan 8.270 nan 0.000 0.425 221 T N 3.318 117.869 114.554 -0.005 0.000 2.767 221 T HA 0.454 4.804 4.350 0.001 0.000 0.284 221 T C -0.601 174.098 174.700 -0.003 0.000 0.973 221 T CA -0.638 61.460 62.100 -0.002 0.000 0.996 221 T CB 0.927 69.794 68.868 -0.001 0.000 0.927 221 T HN 0.495 nan 8.240 nan 0.000 0.456 222 V N 1.782 121.696 119.914 -0.001 0.000 2.815 222 V HA 0.639 4.759 4.120 0.001 0.000 0.314 222 V C -0.459 175.636 176.094 0.002 0.000 1.064 222 V CA -1.130 61.170 62.300 0.000 0.000 0.952 222 V CB 1.768 33.592 31.823 0.001 0.000 1.020 222 V HN 0.798 nan 8.190 nan 0.000 0.439 223 Q N 1.666 121.467 119.800 0.002 0.000 2.212 223 Q HA 0.697 5.037 4.340 0.001 0.000 0.238 223 Q C 0.312 176.314 176.000 0.004 0.000 0.955 223 Q CA -0.428 55.376 55.803 0.002 0.000 0.906 223 Q CB 1.760 30.499 28.738 0.001 0.000 1.215 223 Q HN 1.176 nan 8.270 nan 0.000 0.478 224 A N 1.329 124.151 122.820 0.003 0.000 2.546 224 A HA 0.021 4.341 4.320 0.001 0.000 0.243 224 A C 0.318 177.904 177.584 0.003 0.000 1.063 224 A CA 0.737 52.777 52.037 0.004 0.000 0.757 224 A CB -0.244 18.758 19.000 0.003 0.000 0.991 224 A HN 0.970 nan 8.150 nan 0.000 0.503 225 D N -0.645 119.757 120.400 0.005 0.000 3.077 225 D HA -0.190 4.450 4.640 0.001 0.000 0.217 225 D C 0.418 176.719 176.300 0.002 0.000 1.162 225 D CA 1.895 55.896 54.000 0.002 0.000 0.943 225 D CB -1.246 39.551 40.800 -0.005 0.000 1.122 225 D HN 0.885 nan 8.370 nan 0.000 0.413 226 Q N 0.279 120.082 119.800 0.005 0.000 2.352 226 Q HA 0.260 4.600 4.340 0.001 0.000 0.260 226 Q C -2.229 173.777 176.000 0.010 0.000 0.976 226 Q CA -1.344 54.461 55.803 0.005 0.000 0.881 226 Q CB 0.907 29.648 28.738 0.004 0.000 1.235 226 Q HN 0.123 nan 8.270 nan 0.000 0.419 227 P HA -0.030 nan 4.420 nan 0.000 0.267 227 P C -0.374 176.938 177.300 0.020 0.000 1.205 227 P CA 0.573 63.684 63.100 0.018 0.000 0.765 227 P CB 0.568 32.276 31.700 0.013 0.000 0.828 228 L N 1.593 122.838 121.223 0.037 0.000 2.664 228 L HA 0.149 4.490 4.340 0.001 0.000 0.233 228 L C 1.365 178.238 176.870 0.005 0.000 1.113 228 L CA 0.389 55.239 54.840 0.016 0.000 0.896 228 L CB 0.033 42.108 42.059 0.027 0.000 1.163 228 L HN 0.466 nan 8.230 nan 0.000 0.497 229 T N -3.513 111.066 114.554 0.042 0.000 2.804 229 T HA 0.359 4.709 4.350 0.001 0.000 0.290 229 T C -0.228 174.496 174.700 0.040 0.000 1.099 229 T CA -0.922 61.200 62.100 0.037 0.000 1.011 229 T CB 1.971 70.895 68.868 0.094 0.000 1.291 229 T HN 0.046 nan 8.240 nan 0.000 0.523 230 N N 0.519 119.241 118.700 0.037 0.000 2.374 230 N HA 0.164 4.904 4.740 0.001 0.000 0.284 230 N C -0.599 174.942 175.510 0.051 0.000 1.280 230 N CA -0.745 52.325 53.050 0.034 0.000 0.963 230 N CB 0.078 38.582 38.487 0.029 0.000 1.141 230 N HN 0.881 nan 8.380 nan 0.000 0.565 231 N N 0.034 118.758 118.700 0.041 0.000 2.626 231 N HA 0.199 4.939 4.740 0.001 0.000 0.242 231 N C -1.854 173.682 175.510 0.043 0.000 1.005 231 N CA -1.629 51.445 53.050 0.040 0.000 0.905 231 N CB 1.313 39.815 38.487 0.024 0.000 1.128 231 N HN 0.393 nan 8.380 nan 0.000 0.512 232 P HA -0.068 nan 4.420 nan 0.000 0.229 232 P C 0.014 177.341 177.300 0.044 0.000 1.160 232 P CA 0.296 63.428 63.100 0.054 0.000 0.777 232 P CB 0.066 31.807 31.700 0.069 0.000 0.814 233 N N 1.404 120.126 118.700 0.037 0.000 2.365 233 N HA -0.009 4.731 4.740 0.001 0.000 0.265 233 N C 0.975 176.505 175.510 0.032 0.000 1.288 233 N CA 0.318 53.385 53.050 0.028 0.000 0.869 233 N CB 0.498 38.996 38.487 0.019 0.000 1.071 233 N HN -0.097 nan 8.380 nan 0.000 0.480 234 V N 1.195 121.129 119.914 0.032 0.000 3.605 234 V HA 0.519 4.640 4.120 0.001 0.000 0.284 234 V C 1.127 177.240 176.094 0.032 0.000 1.386 234 V CA 0.500 62.824 62.300 0.040 0.000 1.053 234 V CB -0.041 31.814 31.823 0.054 0.000 0.857 234 V HN 0.463 nan 8.190 nan 0.000 0.436 235 G N 0.169 108.975 108.800 0.010 0.000 2.714 235 G HA2 0.712 4.672 3.960 0.001 0.000 0.197 235 G HA3 0.712 4.672 3.960 0.001 0.000 0.197 235 G C 0.156 175.066 174.900 0.017 0.000 1.449 235 G CA -0.308 44.780 45.100 -0.020 0.000 1.065 235 G HN 1.458 nan 8.290 nan 0.000 0.575 236 G N -2.424 106.389 108.800 0.021 0.000 2.358 236 G HA2 0.456 4.416 3.960 0.001 0.000 0.303 236 G HA3 0.456 4.416 3.960 0.001 0.000 0.303 236 G C -1.876 173.079 174.900 0.093 0.000 1.537 236 G CA -0.669 44.474 45.100 0.070 0.000 0.928 236 G HN 0.914 nan 8.290 nan 0.000 0.656 237 F N 1.180 121.099 119.950 -0.051 0.000 2.480 237 F HA 0.852 5.379 4.527 0.000 0.000 0.329 237 F C 0.399 176.156 175.800 -0.070 0.000 1.091 237 F CA 0.009 57.951 58.000 -0.096 0.000 0.972 237 F CB 2.087 41.038 39.000 -0.081 0.000 1.150 237 F HN 0.853 nan 8.300 nan 0.000 0.467 238 G N 4.007 112.245 108.800 -0.937 0.000 2.605 238 G HA2 0.577 4.537 3.960 0.001 0.000 0.296 238 G HA3 0.577 4.537 3.960 0.001 0.000 0.296 238 G C -2.060 172.233 174.900 -1.011 0.000 1.304 238 G CA -0.804 43.854 45.100 -0.737 0.000 0.941 238 G HN 0.634 nan 8.290 nan 0.000 0.475 239 Q N -0.938 118.535 119.800 -0.545 0.000 2.394 239 Q HA 0.708 5.048 4.340 0.001 0.000 0.273 239 Q C -0.849 175.096 176.000 -0.092 0.000 1.089 239 Q CA -0.957 54.639 55.803 -0.346 0.000 0.812 239 Q CB 2.796 31.401 28.738 -0.222 0.000 1.353 239 Q HN 0.852 nan 8.270 nan 0.000 0.438 240 A N 1.456 124.306 122.820 0.050 0.000 2.587 240 A HA 0.685 5.005 4.320 0.001 0.000 0.293 240 A C -1.668 176.004 177.584 0.147 0.000 1.087 240 A CA -0.582 51.520 52.037 0.107 0.000 0.692 240 A CB 2.231 21.323 19.000 0.153 0.000 1.291 240 A HN 0.746 nan 8.150 nan 0.000 0.407 241 E N 0.195 120.451 120.200 0.093 0.000 2.317 241 E HA 0.711 5.061 4.350 0.001 0.000 0.270 241 E C -0.788 175.796 176.600 -0.026 0.000 0.885 241 E CA -0.333 56.099 56.400 0.053 0.000 0.760 241 E CB 2.278 32.045 29.700 0.111 0.000 1.227 241 E HN 0.723 nan 8.360 nan 0.000 0.434 242 T N 1.453 115.944 114.554 -0.106 0.000 2.590 242 T HA 0.483 4.833 4.350 0.001 0.000 0.282 242 T C -1.780 172.828 174.700 -0.154 0.000 0.989 242 T CA -0.398 61.640 62.100 -0.104 0.000 1.091 242 T CB 1.236 70.052 68.868 -0.087 0.000 1.460 242 T HN 0.671 nan 8.240 nan 0.000 0.499 243 E N 0.044 120.167 120.200 -0.129 0.000 2.407 243 E HA 0.708 5.058 4.350 0.001 0.000 0.279 243 E C -1.619 174.907 176.600 -0.123 0.000 1.012 243 E CA -0.945 55.377 56.400 -0.130 0.000 0.800 243 E CB 2.009 31.651 29.700 -0.097 0.000 1.276 243 E HN 0.632 nan 8.360 nan 0.000 0.452 244 I N 1.101 121.601 120.570 -0.116 0.000 2.775 244 I HA 0.382 4.552 4.170 0.001 0.000 0.295 244 I C -1.707 174.386 176.117 -0.040 0.000 1.287 244 I CA -1.085 60.137 61.300 -0.130 0.000 1.029 244 I CB 2.177 40.022 38.000 -0.259 0.000 1.282 244 I HN 0.503 nan 8.210 nan 0.000 0.426 245 V N 6.855 126.749 119.914 -0.033 0.000 2.439 245 V HA 0.298 4.419 4.120 0.001 0.000 0.282 245 V C -0.248 175.900 176.094 0.089 0.000 1.039 245 V CA -0.610 61.705 62.300 0.024 0.000 0.913 245 V CB 1.482 33.303 31.823 -0.004 0.000 0.983 245 V HN 0.460 nan 8.190 nan 0.000 0.460 246 L N 6.142 127.483 121.223 0.196 0.000 2.295 246 L HA 0.368 4.708 4.340 0.001 0.000 0.288 246 L C 0.391 177.410 176.870 0.249 0.000 1.079 246 L CA 0.412 55.402 54.840 0.249 0.000 0.830 246 L CB 0.569 42.839 42.059 0.350 0.000 1.200 246 L HN 0.692 nan 8.230 nan 0.000 0.438 247 Q N 3.359 123.267 119.800 0.181 0.000 2.421 247 Q HA 0.071 4.412 4.340 0.001 0.000 0.255 247 Q C -0.128 175.996 176.000 0.206 0.000 1.013 247 Q CA 0.466 56.356 55.803 0.145 0.000 0.895 247 Q CB 0.557 29.331 28.738 0.060 0.000 1.271 247 Q HN 0.648 nan 8.270 nan 0.000 0.460 248 N N 2.758 121.429 118.700 -0.049 0.000 2.609 248 N HA 0.241 4.981 4.740 0.001 0.000 0.234 248 N C -2.292 173.071 175.510 -0.245 0.000 1.001 248 N CA -1.582 51.175 53.050 -0.487 0.000 0.926 248 N CB 0.719 38.686 38.487 -0.867 0.000 1.130 248 N HN 0.370 nan 8.380 nan 0.000 0.510 249 P HA 0.103 nan 4.420 nan 0.000 0.267 249 P C -1.348 175.890 177.300 -0.102 0.000 1.200 249 P CA -0.202 62.855 63.100 -0.072 0.000 0.772 249 P CB 1.233 32.919 31.700 -0.023 0.000 0.855 250 A N 2.488 125.265 122.820 -0.072 0.000 2.455 250 A HA 0.800 5.121 4.320 0.001 0.000 0.300 250 A C -0.408 177.150 177.584 -0.044 0.000 1.040 250 A CA -0.625 51.370 52.037 -0.070 0.000 0.697 250 A CB 1.783 20.736 19.000 -0.079 0.000 1.265 250 A HN 0.497 nan 8.150 nan 0.000 0.407 251 R N 0.000 120.477 120.500 -0.039 0.000 2.786 251 R HA 0.000 4.340 4.340 0.001 0.000 0.208 251 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 251 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 251 R HN 0.000 nan 8.270 nan 0.000 0.535