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 2bp1_1_D DATA FIRST_RESID 38 DATA SEQUENCE RVASVLGTME MGRRMDAPAS AAAVRAFLER GHTELDTAFM YSDGQSETIL DATA SEQUENCE GGLGLGLGGG DCRVKIATKA NPWDGKSLKP DSVRSQLETS LKRLQCPQVD DATA SEQUENCE LFYLHAPDHG TPVEETLHAC QRLHQEGKFV ELGLSNYASW EVAEICTLCK DATA SEQUENCE SNGWILPTVY QGMYNATTRQ VETELFPCLR HFGLRFYAYN PLAGGLLTGK DATA SEQUENCE YKYEDKDGKQ PVGRFFGNSW AETYRNRFWK EHHFEAIALV EKALQAAYGA DATA SEQUENCE SAPSVTSAAL RWMYHHSQLQ GAHGDAVILG MSSLEQLEQN LAATEEGPLE DATA SEQUENCE PAVVDAFNQA WHLVAHECPN YFR 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 38 R HA 0.000 nan 4.340 nan 0.000 0.208 38 R C 0.000 176.346 176.300 0.077 0.000 0.893 38 R CA 0.000 56.134 56.100 0.057 0.000 0.921 38 R CB 0.000 30.325 30.300 0.041 0.000 0.687 39 V N 3.083 123.048 119.914 0.083 0.000 2.540 39 V HA 0.418 4.538 4.120 0.000 0.000 0.297 39 V C 0.754 176.956 176.094 0.180 0.000 1.024 39 V CA 0.586 62.936 62.300 0.082 0.000 1.105 39 V CB 0.694 32.505 31.823 -0.021 0.000 0.938 39 V HN 0.446 nan 8.190 nan 0.000 0.482 40 A N 5.137 128.027 122.820 0.118 0.000 2.272 40 A HA 0.722 5.042 4.320 0.000 0.000 0.275 40 A C 0.296 177.964 177.584 0.140 0.000 1.096 40 A CA -0.371 51.751 52.037 0.142 0.000 0.822 40 A CB 0.621 19.666 19.000 0.075 0.000 1.088 40 A HN 0.764 nan 8.150 nan 0.000 0.495 41 S N -0.792 114.978 115.700 0.116 0.000 2.502 41 S HA 0.590 5.061 4.470 0.000 0.000 0.304 41 S C -0.751 173.917 174.600 0.113 0.000 1.097 41 S CA -0.499 57.724 58.200 0.037 0.000 1.045 41 S CB 1.544 64.594 63.200 -0.249 0.000 1.019 41 S HN 0.598 nan 8.310 nan 0.000 0.481 42 V N 3.148 123.080 119.914 0.030 0.000 2.628 42 V HA 0.496 4.617 4.120 0.000 0.000 0.306 42 V C -0.595 175.336 176.094 -0.271 0.000 1.045 42 V CA -0.893 61.389 62.300 -0.030 0.000 0.905 42 V CB 1.813 33.519 31.823 -0.194 0.000 0.997 42 V HN 0.750 nan 8.190 nan 0.000 0.436 43 L N 3.579 124.379 121.223 -0.704 0.000 2.265 43 L HA 0.725 5.065 4.340 0.000 0.000 0.288 43 L C 0.706 177.362 176.870 -0.356 0.000 1.058 43 L CA 0.492 54.851 54.840 -0.802 0.000 0.809 43 L CB 0.773 42.060 42.059 -1.287 0.000 1.179 43 L HN 0.785 nan 8.230 nan 0.000 0.429 44 G N 2.058 110.717 108.800 -0.236 0.000 2.390 44 G HA2 0.403 4.363 3.960 0.000 0.000 0.270 44 G HA3 0.403 4.363 3.960 0.000 0.000 0.270 44 G C 0.427 175.229 174.900 -0.162 0.000 1.211 44 G CA 0.274 45.285 45.100 -0.149 0.000 0.842 44 G HN 0.778 nan 8.290 nan 0.000 0.519 45 T N 0.504 114.986 114.554 -0.120 0.000 3.252 45 T HA 0.133 4.483 4.350 0.000 0.000 0.286 45 T C 1.700 176.289 174.700 -0.186 0.000 1.013 45 T CA -0.157 61.880 62.100 -0.105 0.000 0.914 45 T CB -0.028 68.831 68.868 -0.015 0.000 1.131 45 T HN 0.409 nan 8.240 nan 0.000 0.529 46 M N 0.764 120.097 119.600 -0.446 0.000 2.213 46 M HA 0.048 4.528 4.480 0.000 0.000 0.263 46 M C 1.794 177.820 176.300 -0.456 0.000 1.062 46 M CA 1.727 56.519 55.300 -0.846 0.000 1.105 46 M CB -0.007 32.013 32.600 -0.966 0.000 1.385 46 M HN 0.203 nan 8.290 nan 0.000 0.417 47 E N 0.158 120.181 120.200 -0.295 0.000 2.479 47 E HA 0.155 4.505 4.350 0.000 0.000 0.193 47 E C -0.195 176.328 176.600 -0.128 0.000 1.049 47 E CA 0.098 56.379 56.400 -0.198 0.000 0.870 47 E CB -0.073 29.530 29.700 -0.161 0.000 0.944 47 E HN 0.479 nan 8.360 nan 0.000 0.492 48 M N -0.100 119.431 119.600 -0.114 0.000 2.292 48 M HA 0.208 4.688 4.480 0.000 0.000 0.342 48 M C 0.818 177.088 176.300 -0.049 0.000 1.538 48 M CA 0.789 56.049 55.300 -0.065 0.000 1.163 48 M CB 0.621 33.192 32.600 -0.047 0.000 1.823 48 M HN 0.292 nan 8.290 nan 0.000 0.462 49 G N 2.463 111.240 108.800 -0.038 0.000 2.176 49 G HA2 -0.235 3.725 3.960 0.000 0.000 0.232 49 G HA3 -0.235 3.725 3.960 0.000 0.000 0.232 49 G C 0.449 175.332 174.900 -0.029 0.000 0.986 49 G CA 0.507 45.591 45.100 -0.026 0.000 0.643 49 G HN 0.668 nan 8.290 nan 0.000 0.522 50 R N -0.638 119.835 120.500 -0.045 0.000 1.895 50 R HA 0.534 4.874 4.340 0.000 0.000 0.129 50 R C 2.256 178.536 176.300 -0.033 0.000 2.021 50 R CA 0.285 56.361 56.100 -0.041 0.000 1.709 50 R CB -0.143 30.111 30.300 -0.076 0.000 1.397 50 R HN 0.061 nan 8.270 nan 0.000 0.484 51 R N -0.048 120.424 120.500 -0.046 0.000 2.148 51 R HA 0.137 4.477 4.340 0.000 0.000 0.223 51 R C -0.040 176.243 176.300 -0.028 0.000 1.088 51 R CA 0.976 57.057 56.100 -0.031 0.000 0.985 51 R CB 0.117 30.397 30.300 -0.033 0.000 0.880 51 R HN 0.232 nan 8.270 nan 0.000 0.451 52 M N 2.201 121.778 119.600 -0.038 0.000 2.149 52 M HA 0.137 4.617 4.480 0.000 0.000 0.342 52 M C -0.799 175.486 176.300 -0.024 0.000 1.068 52 M CA -1.031 54.251 55.300 -0.030 0.000 0.991 52 M CB 1.680 34.257 32.600 -0.038 0.000 1.596 52 M HN 0.058 nan 8.290 nan 0.000 0.439 53 D N 2.705 123.096 120.400 -0.015 0.000 2.414 53 D HA 0.233 4.873 4.640 0.000 0.000 0.251 53 D C 0.920 177.215 176.300 -0.009 0.000 1.252 53 D CA -0.393 53.601 54.000 -0.010 0.000 0.999 53 D CB 0.554 41.351 40.800 -0.005 0.000 1.093 53 D HN 0.588 nan 8.370 nan 0.000 0.515 54 A N 0.042 122.859 122.820 -0.005 0.000 1.883 54 A HA -0.066 4.255 4.320 0.000 0.000 0.217 54 A C -0.394 177.191 177.584 0.000 0.000 1.186 54 A CA 1.625 53.661 52.037 -0.003 0.000 0.624 54 A CB -1.755 17.245 19.000 -0.000 0.000 0.822 54 A HN 0.560 nan 8.150 nan 0.000 0.444 55 P HA -0.125 nan 4.420 nan 0.000 0.215 55 P C 1.755 179.057 177.300 0.004 0.000 1.157 55 P CA 2.036 65.138 63.100 0.004 0.000 0.868 55 P CB -0.191 31.512 31.700 0.004 0.000 0.788 56 A N -0.573 122.248 122.820 0.001 0.000 1.902 56 A HA -0.173 4.147 4.320 0.000 0.000 0.217 56 A C 2.383 179.966 177.584 -0.002 0.000 1.181 56 A CA 2.172 54.209 52.037 -0.000 0.000 0.623 56 A CB -1.603 17.394 19.000 -0.005 0.000 0.818 56 A HN 0.128 nan 8.150 nan 0.000 0.443 57 S N -0.108 115.588 115.700 -0.007 0.000 2.370 57 S HA -0.087 4.383 4.470 0.000 0.000 0.226 57 S C 2.307 176.908 174.600 0.002 0.000 1.033 57 S CA 1.297 59.491 58.200 -0.010 0.000 1.011 57 S CB -0.480 62.711 63.200 -0.014 0.000 0.852 57 S HN 0.811 nan 8.310 nan 0.000 0.457 58 A N 1.441 124.266 122.820 0.009 0.000 1.930 58 A HA 0.151 4.471 4.320 0.000 0.000 0.217 58 A C 2.345 179.946 177.584 0.028 0.000 1.175 58 A CA 1.642 53.690 52.037 0.019 0.000 0.627 58 A CB -1.025 17.985 19.000 0.017 0.000 0.815 58 A HN 0.512 nan 8.150 nan 0.000 0.443 59 A N -0.081 122.753 122.820 0.023 0.000 1.933 59 A HA 0.173 4.493 4.320 0.000 0.000 0.218 59 A C 2.496 180.104 177.584 0.041 0.000 1.175 59 A CA 2.020 54.075 52.037 0.029 0.000 0.628 59 A CB -0.992 18.021 19.000 0.021 0.000 0.814 59 A HN 1.008 nan 8.150 nan 0.000 0.444 60 A N -0.407 122.432 122.820 0.032 0.000 1.865 60 A HA -0.054 4.266 4.320 0.000 0.000 0.217 60 A C 2.227 179.860 177.584 0.081 0.000 1.191 60 A CA 1.923 53.983 52.037 0.040 0.000 0.623 60 A CB -1.130 17.870 19.000 0.001 0.000 0.826 60 A HN 0.437 nan 8.150 nan 0.000 0.444 61 V N 0.137 120.091 119.914 0.066 0.000 2.332 61 V HA -0.305 3.815 4.120 0.000 0.000 0.248 61 V C 2.665 178.861 176.094 0.170 0.000 1.055 61 V CA 2.454 64.823 62.300 0.116 0.000 1.038 61 V CB -0.874 30.993 31.823 0.074 0.000 0.651 61 V HN 0.659 nan 8.190 nan 0.000 0.450 62 R N 0.147 120.712 120.500 0.108 0.000 2.080 62 R HA -0.189 4.152 4.340 0.000 0.000 0.236 62 R C 2.350 178.709 176.300 0.098 0.000 1.137 62 R CA 1.828 57.981 56.100 0.088 0.000 0.943 62 R CB -0.534 29.799 30.300 0.055 0.000 0.846 62 R HN 0.482 nan 8.270 nan 0.000 0.431 63 A N 0.263 123.146 122.820 0.105 0.000 1.940 63 A HA -0.205 4.115 4.320 0.000 0.000 0.219 63 A C 1.989 179.667 177.584 0.156 0.000 1.176 63 A CA 1.392 53.491 52.037 0.104 0.000 0.631 63 A CB -0.767 18.288 19.000 0.092 0.000 0.814 63 A HN 0.555 nan 8.150 nan 0.000 0.446 64 F N 0.502 120.483 119.950 0.053 0.000 2.113 64 F HA -0.092 4.435 4.527 0.000 0.000 0.297 64 F C 1.917 177.789 175.800 0.121 0.000 1.103 64 F CA 1.666 59.721 58.000 0.093 0.000 1.248 64 F CB -0.294 38.739 39.000 0.056 0.000 0.999 64 F HN 0.133 nan 8.300 nan 0.000 0.475 65 L N 0.072 121.344 121.223 0.082 0.000 2.046 65 L HA -0.210 4.130 4.340 0.000 0.000 0.208 65 L C 2.337 179.155 176.870 -0.087 0.000 1.077 65 L CA 1.650 56.467 54.840 -0.039 0.000 0.747 65 L CB -0.872 41.224 42.059 0.061 0.000 0.896 65 L HN 0.172 nan 8.230 nan 0.000 0.432 66 E N -0.069 120.111 120.200 -0.032 0.000 2.273 66 E HA -0.191 4.159 4.350 0.000 0.000 0.198 66 E C 1.702 178.246 176.600 -0.093 0.000 1.002 66 E CA 0.680 57.053 56.400 -0.045 0.000 0.828 66 E CB 0.090 29.785 29.700 -0.008 0.000 0.747 66 E HN 0.340 nan 8.360 nan 0.000 0.491 67 R N -0.639 119.781 120.500 -0.134 0.000 2.356 67 R HA 0.082 4.423 4.340 0.000 0.000 0.234 67 R C 1.048 177.076 176.300 -0.454 0.000 0.929 67 R CA 0.688 56.661 56.100 -0.211 0.000 1.084 67 R CB 0.819 31.064 30.300 -0.092 0.000 1.105 67 R HN 0.281 nan 8.270 nan 0.000 0.515 68 G N 1.046 109.613 108.800 -0.389 0.000 2.176 68 G HA2 -0.230 3.730 3.960 0.000 0.000 0.253 68 G HA3 -0.230 3.730 3.960 0.000 0.000 0.253 68 G C 0.144 174.756 174.900 -0.481 0.000 0.979 68 G CA -0.063 44.800 45.100 -0.394 0.000 0.641 68 G HN 0.405 nan 8.290 nan 0.000 0.530 69 H N -0.534 118.265 119.070 -0.451 0.000 2.508 69 H HA 0.611 5.168 4.556 0.000 0.000 0.358 69 H C 0.844 175.920 175.328 -0.420 0.000 1.212 69 H CA 0.782 56.475 56.048 -0.592 0.000 1.356 69 H CB 1.709 30.679 29.762 -1.321 0.000 1.525 69 H HN 0.106 nan 8.280 nan 0.000 0.578 70 T N -0.266 114.307 114.554 0.032 0.000 3.029 70 T HA 0.020 4.370 4.350 0.000 0.000 0.256 70 T C 0.163 175.037 174.700 0.290 0.000 0.914 70 T CA -0.061 62.128 62.100 0.149 0.000 0.880 70 T CB 0.549 69.465 68.868 0.079 0.000 1.246 70 T HN 0.577 nan 8.240 nan 0.000 0.523 71 E N 1.352 121.793 120.200 0.402 0.000 2.171 71 E HA 0.587 4.937 4.350 0.000 0.000 0.271 71 E C -1.356 175.353 176.600 0.182 0.000 0.916 71 E CA -0.527 56.029 56.400 0.260 0.000 0.774 71 E CB 0.975 30.780 29.700 0.176 0.000 1.128 71 E HN 0.303 nan 8.360 nan 0.000 0.403 72 L N 3.444 124.724 121.223 0.095 0.000 2.346 72 L HA 0.453 4.793 4.340 0.000 0.000 0.276 72 L C -0.771 176.119 176.870 0.032 0.000 1.006 72 L CA -0.965 53.867 54.840 -0.012 0.000 0.817 72 L CB 1.915 43.977 42.059 0.005 0.000 1.272 72 L HN 0.561 nan 8.230 nan 0.000 0.421 73 D N 1.252 121.651 120.400 -0.001 0.000 2.381 73 D HA 0.460 5.100 4.640 0.000 0.000 0.235 73 D C -0.459 175.886 176.300 0.076 0.000 1.068 73 D CA 0.025 54.057 54.000 0.054 0.000 0.832 73 D CB 1.641 42.465 40.800 0.040 0.000 1.101 73 D HN 0.470 nan 8.370 nan 0.000 0.515 74 T N 1.716 116.304 114.554 0.055 0.000 2.676 74 T HA 0.914 5.264 4.350 0.000 0.000 0.269 74 T C -1.593 172.935 174.700 -0.285 0.000 0.952 74 T CA -0.290 61.845 62.100 0.057 0.000 1.040 74 T CB 1.061 69.967 68.868 0.063 0.000 1.352 74 T HN 0.523 nan 8.240 nan 0.000 0.554 75 A N -0.186 122.351 122.820 -0.473 0.000 2.599 75 A HA 0.570 4.890 4.320 0.000 0.000 0.294 75 A C 0.001 177.434 177.584 -0.252 0.000 1.055 75 A CA -0.526 51.150 52.037 -0.602 0.000 0.683 75 A CB 0.131 18.329 19.000 -1.337 0.000 1.278 75 A HN 0.833 nan 8.150 nan 0.000 0.412 76 F N 2.039 121.877 119.950 -0.185 0.000 2.115 76 F HA -0.277 4.251 4.527 0.000 0.000 0.300 76 F C 2.012 177.806 175.800 -0.011 0.000 1.092 76 F CA 3.275 61.242 58.000 -0.055 0.000 1.245 76 F CB -0.014 38.979 39.000 -0.013 0.000 0.995 76 F HN 0.650 nan 8.300 nan 0.000 0.481 77 M N -1.379 118.302 119.600 0.135 0.000 2.541 77 M HA 0.087 4.567 4.480 0.000 0.000 0.252 77 M C -0.102 176.298 176.300 0.166 0.000 1.125 77 M CA 0.763 56.176 55.300 0.188 0.000 1.091 77 M CB -1.388 31.463 32.600 0.419 0.000 1.420 77 M HN 0.056 nan 8.290 nan 0.000 0.486 78 Y N 3.145 123.439 120.300 -0.011 0.000 2.544 78 Y HA 0.131 4.682 4.550 0.000 0.000 0.330 78 Y C 0.899 176.741 175.900 -0.096 0.000 1.136 78 Y CA -0.277 57.774 58.100 -0.081 0.000 1.417 78 Y CB 0.287 38.696 38.460 -0.086 0.000 1.229 78 Y HN 0.583 nan 8.280 nan 0.000 0.532 79 S N 1.963 117.686 115.700 0.038 0.000 3.367 79 S HA -0.305 4.165 4.470 0.000 0.000 0.375 79 S C -0.237 174.369 174.600 0.010 0.000 0.962 79 S CA 0.646 58.845 58.200 -0.001 0.000 1.229 79 S CB -1.638 61.547 63.200 -0.025 0.000 0.905 79 S HN 0.962 nan 8.310 nan 0.000 0.482 80 D N -0.722 119.692 120.400 0.023 0.000 2.772 80 D HA -0.220 4.420 4.640 0.000 0.000 0.233 80 D C 1.162 177.399 176.300 -0.104 0.000 1.143 80 D CA 1.998 55.991 54.000 -0.013 0.000 0.700 80 D CB -1.703 39.111 40.800 0.024 0.000 1.076 80 D HN 1.826 nan 8.370 nan 0.000 0.430 81 G N -0.337 108.374 108.800 -0.148 0.000 2.194 81 G HA2 -0.392 3.568 3.960 0.000 0.000 0.236 81 G HA3 -0.392 3.568 3.960 0.000 0.000 0.236 81 G C 0.804 175.649 174.900 -0.092 0.000 0.987 81 G CA 0.782 45.763 45.100 -0.198 0.000 0.635 81 G HN 0.423 nan 8.290 nan 0.000 0.520 82 Q N 1.063 120.835 119.800 -0.048 0.000 2.137 82 Q HA 0.187 4.527 4.340 0.000 0.000 0.198 82 Q C 2.652 178.645 176.000 -0.012 0.000 0.960 82 Q CA 2.218 58.005 55.803 -0.025 0.000 0.847 82 Q CB -0.398 28.330 28.738 -0.016 0.000 0.915 82 Q HN 0.609 nan 8.270 nan 0.000 0.448 83 S N -0.013 115.691 115.700 0.006 0.000 2.353 83 S HA -0.210 4.260 4.470 0.000 0.000 0.222 83 S C 1.658 176.270 174.600 0.019 0.000 1.035 83 S CA 1.624 59.839 58.200 0.025 0.000 1.025 83 S CB -0.215 63.041 63.200 0.094 0.000 0.902 83 S HN 0.504 nan 8.310 nan 0.000 0.440 84 E N -0.141 120.064 120.200 0.009 0.000 2.085 84 E HA -0.108 4.242 4.350 0.000 0.000 0.194 84 E C 2.229 178.828 176.600 -0.000 0.000 0.994 84 E CA 1.714 58.116 56.400 0.003 0.000 0.801 84 E CB -0.376 29.316 29.700 -0.013 0.000 0.743 84 E HN 0.563 nan 8.360 nan 0.000 0.453 85 T N 1.309 115.856 114.554 -0.012 0.000 2.746 85 T HA -0.130 4.221 4.350 0.000 0.000 0.267 85 T C 1.978 176.677 174.700 -0.001 0.000 1.039 85 T CA 0.885 62.980 62.100 -0.009 0.000 1.142 85 T CB -0.175 68.683 68.868 -0.017 0.000 0.866 85 T HN 0.107 nan 8.240 nan 0.000 0.444 86 I N 0.683 121.252 120.570 -0.002 0.000 2.179 86 I HA -0.142 4.028 4.170 0.000 0.000 0.242 86 I C 2.274 178.395 176.117 0.007 0.000 1.088 86 I CA 1.258 62.559 61.300 0.001 0.000 1.357 86 I CB -0.379 37.619 38.000 -0.003 0.000 1.051 86 I HN 0.190 nan 8.210 nan 0.000 0.409 87 L N 0.286 121.515 121.223 0.010 0.000 2.083 87 L HA -0.157 4.183 4.340 0.000 0.000 0.209 87 L C 2.545 179.427 176.870 0.020 0.000 1.083 87 L CA 1.534 56.384 54.840 0.017 0.000 0.752 87 L CB -1.002 41.070 42.059 0.021 0.000 0.899 87 L HN 0.334 nan 8.230 nan 0.000 0.433 88 G N -0.853 107.957 108.800 0.017 0.000 2.484 88 G HA2 -0.095 3.865 3.960 0.000 0.000 0.218 88 G HA3 -0.095 3.865 3.960 0.000 0.000 0.218 88 G C 1.409 176.318 174.900 0.014 0.000 1.130 88 G CA 0.559 45.669 45.100 0.017 0.000 0.784 88 G HN 0.485 nan 8.290 nan 0.000 0.543 89 G N 0.189 108.996 108.800 0.012 0.000 3.141 89 G HA2 0.212 4.172 3.960 0.000 0.000 0.218 89 G HA3 0.212 4.172 3.960 0.000 0.000 0.218 89 G C 1.277 176.185 174.900 0.013 0.000 1.170 89 G CA -0.285 44.821 45.100 0.011 0.000 0.769 89 G HN 0.394 nan 8.290 nan 0.000 0.546 90 L N 0.340 121.573 121.223 0.017 0.000 2.599 90 L HA 0.213 4.553 4.340 0.000 0.000 0.230 90 L C 1.904 178.787 176.870 0.021 0.000 1.141 90 L CA 0.334 55.185 54.840 0.020 0.000 0.877 90 L CB -0.038 42.036 42.059 0.025 0.000 1.009 90 L HN 0.281 nan 8.230 nan 0.000 0.447 91 G N 0.795 109.606 108.800 0.019 0.000 2.305 91 G HA2 -0.291 3.669 3.960 0.000 0.000 0.287 91 G HA3 -0.291 3.669 3.960 0.000 0.000 0.287 91 G C 0.690 175.604 174.900 0.022 0.000 1.036 91 G CA 0.295 45.405 45.100 0.018 0.000 0.887 91 G HN 0.396 nan 8.290 nan 0.000 0.505 92 L N -0.238 121.002 121.223 0.027 0.000 2.492 92 L HA 0.305 4.645 4.340 0.000 0.000 0.223 92 L C 2.181 179.069 176.870 0.030 0.000 1.132 92 L CA 0.598 55.458 54.840 0.033 0.000 0.850 92 L CB -0.147 41.938 42.059 0.043 0.000 0.966 92 L HN 0.974 nan 8.230 nan 0.000 0.454 93 G N 1.360 110.175 108.800 0.025 0.000 2.272 93 G HA2 -0.274 3.686 3.960 0.000 0.000 0.280 93 G HA3 -0.274 3.686 3.960 0.000 0.000 0.280 93 G C 0.184 175.100 174.900 0.026 0.000 1.067 93 G CA -0.233 44.880 45.100 0.022 0.000 0.902 93 G HN 0.220 nan 8.290 nan 0.000 0.500 94 L N -0.742 120.500 121.223 0.030 0.000 2.514 94 L HA 0.343 4.683 4.340 0.000 0.000 0.280 94 L C 1.947 178.836 176.870 0.031 0.000 1.223 94 L CA 1.388 56.250 54.840 0.037 0.000 0.864 94 L CB 0.458 42.542 42.059 0.041 0.000 1.118 94 L HN 1.142 nan 8.230 nan 0.000 0.494 95 G N 2.073 110.894 108.800 0.036 0.000 2.267 95 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 95 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 95 G C 0.636 175.547 174.900 0.018 0.000 0.998 95 G CA 0.004 45.121 45.100 0.028 0.000 0.620 95 G HN 1.024 nan 8.290 nan 0.000 0.529 96 G N -0.127 108.683 108.800 0.018 0.000 2.544 96 G HA2 0.536 4.496 3.960 0.000 0.000 0.242 96 G HA3 0.536 4.496 3.960 0.000 0.000 0.242 96 G C 1.186 176.093 174.900 0.012 0.000 1.247 96 G CA 0.311 45.418 45.100 0.012 0.000 0.840 96 G HN 1.254 nan 8.290 nan 0.000 0.578 97 G N -1.318 107.486 108.800 0.007 0.000 2.776 97 G HA2 0.285 4.245 3.960 0.000 0.000 0.209 97 G HA3 0.285 4.245 3.960 0.000 0.000 0.209 97 G C 0.780 175.685 174.900 0.009 0.000 1.145 97 G CA 1.185 46.289 45.100 0.006 0.000 0.791 97 G HN 0.896 nan 8.290 nan 0.000 0.530 98 D N -1.071 119.335 120.400 0.011 0.000 2.535 98 D HA 0.307 4.947 4.640 0.000 0.000 0.229 98 D C 0.424 176.733 176.300 0.016 0.000 1.238 98 D CA -0.190 53.817 54.000 0.011 0.000 0.824 98 D CB -0.447 40.358 40.800 0.008 0.000 1.045 98 D HN 0.284 nan 8.370 nan 0.000 0.500 99 C N 0.917 120.230 119.300 0.021 0.000 2.303 99 C HA 0.561 5.021 4.460 0.000 0.000 0.341 99 C C 1.798 176.808 174.990 0.034 0.000 1.244 99 C CA -0.424 58.610 59.018 0.028 0.000 1.765 99 C CB -0.040 27.720 27.740 0.032 0.000 2.379 99 C HN 0.595 nan 8.230 nan 0.000 0.530 100 R N 3.635 124.155 120.500 0.033 0.000 2.193 100 R HA 0.096 4.436 4.340 0.000 0.000 0.213 100 R C 0.300 176.632 176.300 0.053 0.000 1.055 100 R CA 0.791 56.912 56.100 0.035 0.000 0.995 100 R CB 0.199 30.513 30.300 0.024 0.000 0.893 100 R HN 0.663 nan 8.270 nan 0.000 0.459 101 V N 3.059 123.012 119.914 0.064 0.000 2.546 101 V HA 0.140 4.260 4.120 0.000 0.000 0.284 101 V C -0.117 176.032 176.094 0.091 0.000 1.050 101 V CA -0.214 62.141 62.300 0.090 0.000 0.981 101 V CB 1.470 33.349 31.823 0.094 0.000 0.990 101 V HN 0.103 nan 8.190 nan 0.000 0.474 102 K N 4.074 124.542 120.400 0.113 0.000 2.182 102 K HA 0.600 4.920 4.320 0.000 0.000 0.262 102 K C -0.844 175.826 176.600 0.115 0.000 0.957 102 K CA -0.717 55.637 56.287 0.111 0.000 0.842 102 K CB 2.474 35.048 32.500 0.124 0.000 1.099 102 K HN 0.506 nan 8.250 nan 0.000 0.438 103 I N 1.329 121.962 120.570 0.104 0.000 2.465 103 I HA 0.427 4.597 4.170 0.000 0.000 0.291 103 I C -1.109 175.076 176.117 0.113 0.000 1.014 103 I CA -0.552 60.807 61.300 0.100 0.000 1.093 103 I CB 1.666 39.714 38.000 0.081 0.000 1.267 103 I HN 0.691 nan 8.210 nan 0.000 0.431 104 A N 4.737 127.634 122.820 0.129 0.000 2.337 104 A HA 0.859 5.179 4.320 0.000 0.000 0.329 104 A C -0.361 177.304 177.584 0.135 0.000 1.146 104 A CA -0.372 51.759 52.037 0.156 0.000 0.800 104 A CB 1.386 20.555 19.000 0.282 0.000 1.220 104 A HN 0.700 nan 8.150 nan 0.000 0.472 105 T N 0.539 115.179 114.554 0.144 0.000 2.804 105 T HA 0.705 5.055 4.350 0.000 0.000 0.290 105 T C -1.426 173.298 174.700 0.040 0.000 1.099 105 T CA -0.618 61.530 62.100 0.080 0.000 1.011 105 T CB 1.070 70.004 68.868 0.109 0.000 1.291 105 T HN 0.654 nan 8.240 nan 0.000 0.523 106 K N 0.729 121.063 120.400 -0.111 0.000 2.525 106 K HA 0.707 5.027 4.320 0.000 0.000 0.254 106 K C -1.337 175.146 176.600 -0.194 0.000 0.934 106 K CA -0.966 55.128 56.287 -0.322 0.000 0.802 106 K CB 2.221 34.350 32.500 -0.619 0.000 1.295 106 K HN 0.666 nan 8.250 nan 0.000 0.433 107 A N 2.230 124.849 122.820 -0.336 0.000 2.306 107 A HA 0.539 4.859 4.320 0.000 0.000 0.314 107 A C -0.502 176.900 177.584 -0.304 0.000 1.164 107 A CA -0.579 51.323 52.037 -0.225 0.000 0.822 107 A CB 0.153 19.084 19.000 -0.115 0.000 1.130 107 A HN 0.906 nan 8.150 nan 0.000 0.496 108 N N 1.156 119.625 118.700 -0.384 0.000 2.312 108 N HA 0.687 5.427 4.740 0.000 0.000 0.296 108 N C -2.660 172.463 175.510 -0.644 0.000 1.193 108 N CA -1.741 50.874 53.050 -0.725 0.000 0.773 108 N CB 2.042 39.814 38.487 -1.191 0.000 1.435 108 N HN 0.155 nan 8.380 nan 0.000 0.484 109 P HA 0.153 nan 4.420 nan 0.000 0.262 109 P C -0.596 176.561 177.300 -0.240 0.000 1.304 109 P CA 0.063 62.896 63.100 -0.445 0.000 0.859 109 P CB 0.114 31.589 31.700 -0.375 0.000 1.310 110 W N 1.138 122.410 121.300 -0.046 0.000 2.086 110 W HA 0.163 4.823 4.660 0.000 0.000 0.355 110 W C 0.885 177.411 176.519 0.012 0.000 1.313 110 W CA 0.012 57.348 57.345 -0.015 0.000 1.358 110 W CB -0.592 28.868 29.460 -0.001 0.000 1.166 110 W HN 0.097 nan 8.180 nan 0.000 0.630 111 D N -0.046 120.519 120.400 0.275 0.000 2.751 111 D HA -0.180 4.460 4.640 0.000 0.000 0.233 111 D C 1.188 177.553 176.300 0.108 0.000 1.149 111 D CA 1.699 55.796 54.000 0.162 0.000 0.682 111 D CB -1.230 39.678 40.800 0.179 0.000 1.068 111 D HN 0.847 nan 8.370 nan 0.000 0.429 112 G N -0.296 108.559 108.800 0.090 0.000 2.234 112 G HA2 -0.379 3.582 3.960 0.000 0.000 0.260 112 G HA3 -0.379 3.582 3.960 0.000 0.000 0.260 112 G C 0.356 175.270 174.900 0.025 0.000 0.987 112 G CA 0.788 45.919 45.100 0.052 0.000 0.625 112 G HN 0.474 nan 8.290 nan 0.000 0.532 113 K N 1.663 122.074 120.400 0.017 0.000 2.412 113 K HA 0.458 4.778 4.320 0.000 0.000 0.281 113 K C 1.099 177.660 176.600 -0.065 0.000 1.027 113 K CA 0.429 56.693 56.287 -0.039 0.000 0.989 113 K CB 1.016 33.466 32.500 -0.083 0.000 0.935 113 K HN 0.491 nan 8.250 nan 0.000 0.475 114 S N 2.444 118.102 115.700 -0.071 0.000 2.623 114 S HA 0.299 4.769 4.470 0.000 0.000 0.278 114 S C 0.661 175.186 174.600 -0.125 0.000 1.148 114 S CA -0.866 57.285 58.200 -0.081 0.000 1.028 114 S CB 0.334 63.505 63.200 -0.047 0.000 1.145 114 S HN 0.549 nan 8.310 nan 0.000 0.523 115 L N 0.549 121.705 121.223 -0.113 0.000 2.984 115 L HA 0.271 4.611 4.340 0.000 0.000 0.246 115 L C 0.140 176.975 176.870 -0.058 0.000 1.268 115 L CA -0.430 54.348 54.840 -0.102 0.000 1.054 115 L CB -0.152 41.842 42.059 -0.109 0.000 1.393 115 L HN 0.381 nan 8.230 nan 0.000 0.532 116 K N 0.124 120.494 120.400 -0.050 0.000 2.355 116 K HA 0.090 4.411 4.320 0.000 0.000 0.270 116 K C -1.358 175.217 176.600 -0.042 0.000 1.003 116 K CA -1.017 55.250 56.287 -0.033 0.000 0.957 116 K CB 0.551 33.035 32.500 -0.026 0.000 0.939 116 K HN -0.060 nan 8.250 nan 0.000 0.482 117 P HA -0.302 nan 4.420 nan 0.000 0.219 117 P C 1.332 178.597 177.300 -0.057 0.000 1.161 117 P CA 2.380 65.447 63.100 -0.055 0.000 0.909 117 P CB -0.181 31.477 31.700 -0.069 0.000 0.793 118 D N -1.112 119.257 120.400 -0.053 0.000 2.123 118 D HA -0.199 4.441 4.640 0.000 0.000 0.196 118 D C 2.153 178.416 176.300 -0.061 0.000 0.992 118 D CA 1.842 55.811 54.000 -0.052 0.000 0.833 118 D CB -1.281 39.495 40.800 -0.041 0.000 0.954 118 D HN 0.211 nan 8.370 nan 0.000 0.455 119 S N -0.961 114.697 115.700 -0.069 0.000 2.368 119 S HA -0.098 4.372 4.470 0.000 0.000 0.224 119 S C 2.307 176.837 174.600 -0.117 0.000 1.029 119 S CA 1.580 59.719 58.200 -0.102 0.000 0.988 119 S CB -0.281 62.855 63.200 -0.107 0.000 0.838 119 S HN 0.439 nan 8.310 nan 0.000 0.462 120 V N 2.248 122.118 119.914 -0.073 0.000 2.295 120 V HA -0.132 3.989 4.120 0.000 0.000 0.246 120 V C 2.663 178.737 176.094 -0.033 0.000 1.049 120 V CA 2.216 64.508 62.300 -0.013 0.000 1.024 120 V CB -0.800 31.046 31.823 0.039 0.000 0.648 120 V HN 0.483 nan 8.190 nan 0.000 0.447 121 R N -0.036 120.427 120.500 -0.062 0.000 2.073 121 R HA -0.186 4.154 4.340 0.000 0.000 0.234 121 R C 2.634 178.887 176.300 -0.078 0.000 1.134 121 R CA 1.936 57.987 56.100 -0.082 0.000 0.952 121 R CB -0.481 29.775 30.300 -0.073 0.000 0.850 121 R HN 0.466 nan 8.270 nan 0.000 0.433 122 S N -0.014 115.642 115.700 -0.073 0.000 2.368 122 S HA -0.164 4.306 4.470 0.000 0.000 0.225 122 S C 1.883 176.445 174.600 -0.063 0.000 1.030 122 S CA 1.320 59.485 58.200 -0.057 0.000 0.999 122 S CB -0.060 63.105 63.200 -0.059 0.000 0.844 122 S HN 0.465 nan 8.310 nan 0.000 0.459 123 Q N -0.105 119.592 119.800 -0.173 0.000 2.084 123 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 123 Q C 2.211 178.221 176.000 0.017 0.000 0.978 123 Q CA 1.425 57.054 55.803 -0.290 0.000 0.844 123 Q CB -0.334 28.061 28.738 -0.572 0.000 0.898 123 Q HN 0.452 nan 8.270 nan 0.000 0.426 124 L N 1.381 122.588 121.223 -0.027 0.000 2.017 124 L HA -0.168 4.172 4.340 0.000 0.000 0.208 124 L C 1.854 178.703 176.870 -0.036 0.000 1.073 124 L CA 1.851 56.638 54.840 -0.089 0.000 0.745 124 L CB -0.412 41.381 42.059 -0.443 0.000 0.894 124 L HN 0.147 nan 8.230 nan 0.000 0.432 125 E N -1.289 118.890 120.200 -0.035 0.000 2.110 125 E HA -0.197 4.153 4.350 0.000 0.000 0.193 125 E C 1.920 178.545 176.600 0.041 0.000 0.988 125 E CA 1.708 58.102 56.400 -0.009 0.000 0.804 125 E CB -0.155 29.533 29.700 -0.020 0.000 0.745 125 E HN 0.538 nan 8.360 nan 0.000 0.458 126 T N 0.423 115.036 114.554 0.098 0.000 2.746 126 T HA -0.123 4.227 4.350 0.000 0.000 0.267 126 T C 2.127 176.906 174.700 0.131 0.000 1.039 126 T CA 1.286 63.474 62.100 0.147 0.000 1.142 126 T CB -0.177 68.871 68.868 0.302 0.000 0.866 126 T HN 0.046 nan 8.240 nan 0.000 0.444 127 S N 1.364 117.171 115.700 0.178 0.000 2.370 127 S HA -0.009 4.461 4.470 0.000 0.000 0.226 127 S C 2.032 176.674 174.600 0.070 0.000 1.033 127 S CA 0.939 59.219 58.200 0.134 0.000 1.011 127 S CB -0.503 62.806 63.200 0.180 0.000 0.852 127 S HN 0.357 nan 8.310 nan 0.000 0.457 128 L N 1.178 122.431 121.223 0.050 0.000 2.046 128 L HA -0.164 4.176 4.340 0.000 0.000 0.208 128 L C 2.676 179.560 176.870 0.023 0.000 1.077 128 L CA 1.111 55.967 54.840 0.027 0.000 0.747 128 L CB -0.544 41.517 42.059 0.004 0.000 0.896 128 L HN 0.187 nan 8.230 nan 0.000 0.432 129 K N -0.200 120.216 120.400 0.026 0.000 2.057 129 K HA -0.123 4.197 4.320 0.000 0.000 0.207 129 K C 2.134 178.745 176.600 0.017 0.000 1.049 129 K CA 1.297 57.596 56.287 0.020 0.000 0.931 129 K CB -0.488 32.026 32.500 0.022 0.000 0.714 129 K HN 0.421 nan 8.250 nan 0.000 0.440 130 R N 0.333 120.845 120.500 0.020 0.000 2.075 130 R HA 0.105 4.446 4.340 0.000 0.000 0.232 130 R C 2.412 178.719 176.300 0.012 0.000 1.126 130 R CA 1.380 57.485 56.100 0.008 0.000 0.963 130 R CB -0.448 29.848 30.300 -0.007 0.000 0.858 130 R HN 0.219 nan 8.270 nan 0.000 0.435 131 L N 1.172 122.408 121.223 0.021 0.000 2.551 131 L HA -0.045 4.295 4.340 0.000 0.000 0.228 131 L C 0.175 177.058 176.870 0.021 0.000 1.153 131 L CA 0.398 55.253 54.840 0.024 0.000 0.851 131 L CB -0.404 41.676 42.059 0.035 0.000 0.959 131 L HN 0.261 nan 8.230 nan 0.000 0.451 132 Q N -0.212 119.599 119.800 0.017 0.000 2.452 132 Q HA -0.235 4.105 4.340 0.000 0.000 0.318 132 Q C -0.317 175.692 176.000 0.014 0.000 1.386 132 Q CA 0.684 56.496 55.803 0.014 0.000 0.872 132 Q CB -2.190 26.555 28.738 0.012 0.000 1.151 132 Q HN 0.667 nan 8.270 nan 0.000 0.417 133 C N -2.964 116.345 119.300 0.015 0.000 2.985 133 C HA 0.661 5.121 4.460 0.000 0.000 0.314 133 C C -1.698 173.297 174.990 0.008 0.000 1.215 133 C CA -1.335 57.692 59.018 0.015 0.000 1.414 133 C CB 2.021 29.775 27.740 0.025 0.000 1.842 133 C HN 0.225 nan 8.230 nan 0.000 0.477 134 P HA 0.029 nan 4.420 nan 0.000 0.224 134 P C -0.168 177.124 177.300 -0.014 0.000 1.157 134 P CA 1.300 64.394 63.100 -0.011 0.000 0.799 134 P CB 0.274 31.965 31.700 -0.015 0.000 0.809 135 Q N -0.550 119.252 119.800 0.002 0.000 2.472 135 Q HA 0.490 4.830 4.340 0.000 0.000 0.281 135 Q C -1.163 174.867 176.000 0.051 0.000 0.997 135 Q CA -1.063 54.750 55.803 0.015 0.000 0.828 135 Q CB 2.284 31.019 28.738 -0.005 0.000 1.443 135 Q HN -0.124 nan 8.270 nan 0.000 0.390 136 V N -0.724 119.243 119.914 0.089 0.000 2.716 136 V HA 0.372 4.492 4.120 0.000 0.000 0.304 136 V C 0.152 176.330 176.094 0.141 0.000 1.053 136 V CA -0.223 62.143 62.300 0.111 0.000 0.984 136 V CB 1.630 33.529 31.823 0.127 0.000 1.021 136 V HN 0.971 nan 8.190 nan 0.000 0.467 137 D N 1.172 121.643 120.400 0.118 0.000 2.234 137 D HA 0.123 4.763 4.640 0.000 0.000 0.205 137 D C 0.113 176.482 176.300 0.115 0.000 0.962 137 D CA 1.180 55.249 54.000 0.116 0.000 0.855 137 D CB 0.755 41.615 40.800 0.100 0.000 0.951 137 D HN 0.433 nan 8.370 nan 0.000 0.500 138 L N -0.077 121.194 121.223 0.081 0.000 2.493 138 L HA 0.415 4.755 4.340 0.000 0.000 0.265 138 L C -2.072 174.742 176.870 -0.093 0.000 0.954 138 L CA -0.890 53.915 54.840 -0.059 0.000 0.844 138 L CB 2.335 44.303 42.059 -0.152 0.000 1.302 138 L HN -0.260 nan 8.230 nan 0.000 0.405 139 F N 4.998 124.656 119.950 -0.487 0.000 2.460 139 F HA 0.629 5.156 4.527 0.000 0.000 0.341 139 F C -1.565 173.867 175.800 -0.615 0.000 1.130 139 F CA -0.558 57.101 58.000 -0.568 0.000 0.962 139 F CB 1.076 39.505 39.000 -0.952 0.000 1.171 139 F HN 0.434 nan 8.300 nan 0.000 0.436 140 Y N 5.450 125.207 120.300 -0.904 0.000 2.361 140 Y HA 0.507 5.057 4.550 0.000 0.000 0.332 140 Y C -0.208 175.117 175.900 -0.960 0.000 1.101 140 Y CA -0.890 56.744 58.100 -0.777 0.000 1.137 140 Y CB 1.428 39.569 38.460 -0.531 0.000 1.207 140 Y HN 0.369 nan 8.280 nan 0.000 0.463 141 L N 3.605 124.559 121.223 -0.447 0.000 2.325 141 L HA 0.156 4.496 4.340 0.000 0.000 0.284 141 L C 1.279 178.108 176.870 -0.068 0.000 1.089 141 L CA 0.049 54.728 54.840 -0.268 0.000 0.836 141 L CB 0.340 42.311 42.059 -0.146 0.000 1.184 141 L HN 0.878 nan 8.230 nan 0.000 0.444 142 H N 3.198 122.094 119.070 -0.290 0.000 2.395 142 H HA 0.155 4.711 4.556 0.000 0.000 0.299 142 H C 0.566 175.774 175.328 -0.200 0.000 1.070 142 H CA 0.660 56.525 56.048 -0.306 0.000 1.356 142 H CB 0.549 30.036 29.762 -0.458 0.000 1.401 142 H HN 0.744 nan 8.280 nan 0.000 0.524 143 A N -0.092 122.636 122.820 -0.152 0.000 2.612 143 A HA 0.428 4.748 4.320 0.000 0.000 0.293 143 A C -2.751 174.552 177.584 -0.467 0.000 1.075 143 A CA -1.478 50.432 52.037 -0.211 0.000 0.680 143 A CB 1.066 20.059 19.000 -0.010 0.000 1.279 143 A HN 0.004 nan 8.150 nan 0.000 0.411 144 P HA 0.199 nan 4.420 nan 0.000 0.266 144 P C -1.067 175.860 177.300 -0.622 0.000 1.195 144 P CA 0.435 62.961 63.100 -0.956 0.000 0.768 144 P CB 0.471 31.477 31.700 -1.157 0.000 0.838 145 D N 1.602 121.751 120.400 -0.418 0.000 2.473 145 D HA 0.064 4.704 4.640 0.000 0.000 0.226 145 D C 0.672 176.846 176.300 -0.210 0.000 1.089 145 D CA -0.223 53.612 54.000 -0.275 0.000 0.883 145 D CB -0.009 40.699 40.800 -0.154 0.000 1.029 145 D HN 0.341 nan 8.370 nan 0.000 0.517 146 H N 2.022 121.084 119.070 -0.012 0.000 2.546 146 H HA 0.071 4.627 4.556 0.000 0.000 0.277 146 H C 1.749 177.097 175.328 0.033 0.000 1.004 146 H CA 0.923 56.983 56.048 0.020 0.000 1.231 146 H CB 0.316 30.099 29.762 0.035 0.000 1.382 146 H HN 0.515 nan 8.280 nan 0.000 0.580 147 G N -0.047 108.813 108.800 0.101 0.000 2.880 147 G HA2 -0.040 3.921 3.960 0.000 0.000 0.209 147 G HA3 -0.040 3.921 3.960 0.000 0.000 0.209 147 G C 0.203 175.135 174.900 0.054 0.000 1.157 147 G CA 0.114 45.259 45.100 0.075 0.000 0.779 147 G HN 0.174 nan 8.290 nan 0.000 0.539 148 T N 2.100 116.681 114.554 0.044 0.000 2.841 148 T HA 0.473 4.823 4.350 0.000 0.000 0.285 148 T C -2.812 171.923 174.700 0.059 0.000 0.991 148 T CA -1.012 61.110 62.100 0.037 0.000 0.966 148 T CB 2.552 71.426 68.868 0.010 0.000 0.962 148 T HN -0.168 nan 8.240 nan 0.000 0.438 149 P HA 0.086 nan 4.420 nan 0.000 0.264 149 P C 1.069 178.424 177.300 0.091 0.000 1.193 149 P CA -0.194 62.959 63.100 0.087 0.000 0.763 149 P CB 0.637 32.388 31.700 0.086 0.000 0.810 150 V N 3.205 123.182 119.914 0.105 0.000 2.594 150 V HA -0.230 3.890 4.120 0.000 0.000 0.253 150 V C 2.126 178.292 176.094 0.121 0.000 1.069 150 V CA 2.080 64.442 62.300 0.104 0.000 1.082 150 V CB -0.764 31.127 31.823 0.113 0.000 0.680 150 V HN 0.653 nan 8.190 nan 0.000 0.469 151 E N -0.410 119.883 120.200 0.155 0.000 2.153 151 E HA -0.252 4.098 4.350 0.000 0.000 0.194 151 E C 2.068 178.802 176.600 0.222 0.000 0.988 151 E CA 1.559 58.108 56.400 0.249 0.000 0.811 151 E CB -0.056 29.784 29.700 0.233 0.000 0.746 151 E HN 0.765 nan 8.360 nan 0.000 0.466 152 E N -0.347 119.939 120.200 0.143 0.000 2.031 152 E HA -0.165 4.185 4.350 0.000 0.000 0.193 152 E C 2.155 178.779 176.600 0.039 0.000 0.994 152 E CA 1.779 58.238 56.400 0.098 0.000 0.800 152 E CB -0.137 29.602 29.700 0.065 0.000 0.752 152 E HN 0.234 nan 8.360 nan 0.000 0.447 153 T N 1.858 116.430 114.554 0.030 0.000 2.665 153 T HA -0.168 4.182 4.350 0.000 0.000 0.268 153 T C 1.986 176.667 174.700 -0.030 0.000 1.035 153 T CA 1.079 63.178 62.100 -0.001 0.000 1.151 153 T CB -0.264 68.608 68.868 0.005 0.000 0.862 153 T HN 0.079 nan 8.240 nan 0.000 0.438 154 L N -0.310 120.897 121.223 -0.026 0.000 2.093 154 L HA -0.060 4.280 4.340 0.000 0.000 0.208 154 L C 2.524 179.126 176.870 -0.448 0.000 1.085 154 L CA 1.359 56.135 54.840 -0.107 0.000 0.755 154 L CB -0.634 41.480 42.059 0.091 0.000 0.904 154 L HN 0.437 nan 8.230 nan 0.000 0.435 155 H N -0.114 118.542 119.070 -0.690 0.000 2.387 155 H HA -0.150 4.406 4.556 0.000 0.000 0.299 155 H C 2.267 177.316 175.328 -0.464 0.000 1.090 155 H CA 0.841 56.343 56.048 -0.911 0.000 1.332 155 H CB 0.373 29.858 29.762 -0.462 0.000 1.386 155 H HN 0.364 nan 8.280 nan 0.000 0.516 156 A N 0.209 122.920 122.820 -0.181 0.000 1.883 156 A HA -0.202 4.118 4.320 0.000 0.000 0.217 156 A C 2.664 180.208 177.584 -0.067 0.000 1.186 156 A CA 1.519 53.475 52.037 -0.136 0.000 0.624 156 A CB -1.153 17.802 19.000 -0.074 0.000 0.822 156 A HN 0.630 nan 8.150 nan 0.000 0.444 157 C N -1.201 118.090 119.300 -0.014 0.000 2.429 157 C HA -0.079 4.381 4.460 0.000 0.000 0.277 157 C C 2.843 177.918 174.990 0.141 0.000 1.262 157 C CA 1.330 60.455 59.018 0.178 0.000 1.733 157 C CB -1.108 26.738 27.740 0.176 0.000 2.010 157 C HN 0.796 nan 8.230 nan 0.000 0.483 158 Q N 1.494 121.226 119.800 -0.113 0.000 2.030 158 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 158 Q C 2.485 178.432 176.000 -0.087 0.000 0.986 158 Q CA 2.471 58.177 55.803 -0.161 0.000 0.843 158 Q CB -0.481 27.914 28.738 -0.571 0.000 0.904 158 Q HN 0.475 nan 8.270 nan 0.000 0.420 159 R N -0.475 119.952 120.500 -0.121 0.000 2.083 159 R HA -0.006 4.334 4.340 0.000 0.000 0.237 159 R C 2.504 178.734 176.300 -0.117 0.000 1.137 159 R CA 1.617 57.648 56.100 -0.114 0.000 0.951 159 R CB -1.253 28.950 30.300 -0.162 0.000 0.851 159 R HN 0.601 nan 8.270 nan 0.000 0.434 160 L N -0.690 120.481 121.223 -0.087 0.000 2.131 160 L HA -0.130 4.210 4.340 0.000 0.000 0.210 160 L C 2.660 179.348 176.870 -0.304 0.000 1.092 160 L CA 2.108 56.883 54.840 -0.110 0.000 0.759 160 L CB -0.603 41.470 42.059 0.023 0.000 0.903 160 L HN 0.457 nan 8.230 nan 0.000 0.435 161 H N -0.179 118.549 119.070 -0.569 0.000 2.357 161 H HA -0.142 4.414 4.556 0.000 0.000 0.301 161 H C 2.314 177.391 175.328 -0.418 0.000 1.082 161 H CA 1.447 56.987 56.048 -0.847 0.000 1.342 161 H CB 0.170 29.467 29.762 -0.775 0.000 1.389 161 H HN 0.232 nan 8.280 nan 0.000 0.511 162 Q N 0.473 120.094 119.800 -0.298 0.000 2.135 162 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 162 Q C 1.876 177.723 176.000 -0.254 0.000 0.981 162 Q CA 1.662 57.317 55.803 -0.248 0.000 0.856 162 Q CB -0.134 28.537 28.738 -0.112 0.000 0.902 162 Q HN 0.729 nan 8.270 nan 0.000 0.425 163 E N -0.424 119.635 120.200 -0.235 0.000 2.427 163 E HA 0.033 4.383 4.350 0.000 0.000 0.196 163 E C 0.750 177.223 176.600 -0.212 0.000 1.028 163 E CA 0.345 56.632 56.400 -0.189 0.000 0.864 163 E CB 0.085 29.693 29.700 -0.152 0.000 0.813 163 E HN 0.543 nan 8.360 nan 0.000 0.514 164 G N 1.722 110.336 108.800 -0.310 0.000 2.137 164 G HA2 -0.264 3.696 3.960 0.000 0.000 0.237 164 G HA3 -0.264 3.696 3.960 0.000 0.000 0.237 164 G C 0.848 175.620 174.900 -0.214 0.000 1.002 164 G CA 0.336 45.265 45.100 -0.286 0.000 0.702 164 G HN 0.056 nan 8.290 nan 0.000 0.515 165 K N -0.854 119.410 120.400 -0.227 0.000 2.305 165 K HA 0.259 4.579 4.320 0.000 0.000 0.199 165 K C 0.804 177.406 176.600 0.004 0.000 1.047 165 K CA 1.230 57.449 56.287 -0.113 0.000 0.976 165 K CB -0.046 32.390 32.500 -0.106 0.000 0.765 165 K HN 1.009 nan 8.250 nan 0.000 0.474 166 F N -4.113 115.786 119.950 -0.085 0.000 2.654 166 F HA 0.348 4.875 4.527 0.000 0.000 0.308 166 F C 0.540 176.402 175.800 0.104 0.000 1.108 166 F CA -1.218 56.776 58.000 -0.011 0.000 0.957 166 F CB 0.589 39.573 39.000 -0.027 0.000 1.309 166 F HN -0.363 nan 8.300 nan 0.000 0.446 167 V N 0.244 120.350 119.914 0.321 0.000 2.326 167 V HA 0.148 4.268 4.120 0.000 0.000 0.238 167 V C 0.493 176.790 176.094 0.339 0.000 1.038 167 V CA 1.035 63.483 62.300 0.246 0.000 1.032 167 V CB -0.286 31.627 31.823 0.149 0.000 0.675 167 V HN 0.788 nan 8.190 nan 0.000 0.467 168 E N -0.122 120.272 120.200 0.324 0.000 2.221 168 E HA 0.530 4.880 4.350 0.000 0.000 0.268 168 E C -1.353 175.328 176.600 0.134 0.000 0.933 168 E CA -0.768 55.739 56.400 0.177 0.000 0.809 168 E CB 2.450 32.158 29.700 0.013 0.000 1.190 168 E HN 0.138 nan 8.360 nan 0.000 0.406 169 L N 1.126 122.351 121.223 0.002 0.000 2.309 169 L HA 0.652 4.992 4.340 0.000 0.000 0.282 169 L C -0.304 176.357 176.870 -0.349 0.000 1.036 169 L CA 0.049 54.756 54.840 -0.223 0.000 0.806 169 L CB 1.433 43.451 42.059 -0.068 0.000 1.220 169 L HN 0.562 nan 8.230 nan 0.000 0.429 170 G N 4.800 113.265 108.800 -0.558 0.000 2.537 170 G HA2 0.678 4.638 3.960 0.000 0.000 0.308 170 G HA3 0.678 4.638 3.960 0.000 0.000 0.308 170 G C -1.664 173.043 174.900 -0.321 0.000 1.237 170 G CA -0.747 44.013 45.100 -0.566 0.000 0.968 170 G HN 0.646 nan 8.290 nan 0.000 0.481 171 L N 0.292 121.400 121.223 -0.192 0.000 2.354 171 L HA 0.751 5.091 4.340 0.000 0.000 0.269 171 L C -0.019 176.649 176.870 -0.336 0.000 1.005 171 L CA -0.905 53.784 54.840 -0.252 0.000 0.819 171 L CB 2.382 44.235 42.059 -0.344 0.000 1.311 171 L HN 0.544 nan 8.230 nan 0.000 0.423 172 S N 1.345 116.939 115.700 -0.176 0.000 2.547 172 S HA 0.435 4.905 4.470 0.000 0.000 0.281 172 S C -0.187 174.478 174.600 0.109 0.000 1.118 172 S CA -0.477 57.560 58.200 -0.273 0.000 0.947 172 S CB 0.856 63.921 63.200 -0.224 0.000 1.053 172 S HN 0.775 nan 8.310 nan 0.000 0.482 173 N N 1.164 119.996 118.700 0.219 0.000 2.782 173 N HA -0.169 4.571 4.740 0.000 0.000 0.251 173 N C -1.235 174.471 175.510 0.327 0.000 1.101 173 N CA 1.033 54.315 53.050 0.386 0.000 0.764 173 N CB -1.742 36.893 38.487 0.247 0.000 1.122 173 N HN 0.666 nan 8.380 nan 0.000 0.561 174 Y N 0.652 121.166 120.300 0.357 0.000 2.310 174 Y HA 0.537 5.087 4.550 0.000 0.000 0.326 174 Y C 1.205 177.301 175.900 0.327 0.000 1.151 174 Y CA -0.320 57.926 58.100 0.244 0.000 1.195 174 Y CB 0.968 39.518 38.460 0.150 0.000 1.210 174 Y HN 0.150 nan 8.280 nan 0.000 0.483 175 A N 1.304 124.159 122.820 0.057 0.000 2.406 175 A HA 0.140 4.460 4.320 0.000 0.000 0.243 175 A C 1.460 179.016 177.584 -0.047 0.000 1.082 175 A CA 0.194 52.109 52.037 -0.203 0.000 0.786 175 A CB -0.074 18.397 19.000 -0.882 0.000 1.029 175 A HN 0.992 nan 8.150 nan 0.000 0.495 176 S N 1.115 116.907 115.700 0.154 0.000 2.387 176 S HA -0.218 4.252 4.470 0.000 0.000 0.230 176 S C 1.650 176.307 174.600 0.095 0.000 1.035 176 S CA 1.872 60.149 58.200 0.128 0.000 1.014 176 S CB -0.752 62.554 63.200 0.176 0.000 0.836 176 S HN 1.040 nan 8.310 nan 0.000 0.466 177 W N 1.687 123.016 121.300 0.048 0.000 2.467 177 W HA 0.180 4.840 4.660 0.000 0.000 0.275 177 W C 1.404 177.950 176.519 0.045 0.000 1.239 177 W CA 0.695 58.058 57.345 0.030 0.000 1.266 177 W CB -0.678 28.776 29.460 -0.011 0.000 1.112 177 W HN 0.381 nan 8.180 nan 0.000 0.576 178 E N 1.306 121.129 120.200 -0.627 0.000 2.072 178 E HA -0.143 4.207 4.350 0.000 0.000 0.190 178 E C 2.431 178.945 176.600 -0.143 0.000 0.982 178 E CA 1.550 57.682 56.400 -0.447 0.000 0.803 178 E CB -0.206 29.201 29.700 -0.488 0.000 0.755 178 E HN 0.054 nan 8.360 nan 0.000 0.453 179 V N 1.594 121.456 119.914 -0.088 0.000 2.295 179 V HA -0.291 3.829 4.120 0.000 0.000 0.246 179 V C 2.373 178.325 176.094 -0.237 0.000 1.049 179 V CA 1.926 64.167 62.300 -0.098 0.000 1.024 179 V CB -0.783 31.047 31.823 0.012 0.000 0.648 179 V HN 0.310 nan 8.190 nan 0.000 0.447 180 A N -0.083 122.627 122.820 -0.183 0.000 1.902 180 A HA -0.283 4.037 4.320 0.000 0.000 0.217 180 A C 2.307 179.731 177.584 -0.266 0.000 1.181 180 A CA 2.020 53.853 52.037 -0.340 0.000 0.623 180 A CB -0.546 18.513 19.000 0.099 0.000 0.818 180 A HN 0.681 nan 8.150 nan 0.000 0.443 181 E N -0.037 120.125 120.200 -0.063 0.000 2.058 181 E HA -0.212 4.139 4.350 0.000 0.000 0.194 181 E C 1.902 178.457 176.600 -0.074 0.000 0.997 181 E CA 1.543 57.938 56.400 -0.008 0.000 0.801 181 E CB -0.309 29.448 29.700 0.095 0.000 0.746 181 E HN 0.627 nan 8.360 nan 0.000 0.450 182 I N 0.723 121.226 120.570 -0.111 0.000 2.163 182 I HA -0.372 3.798 4.170 0.000 0.000 0.243 182 I C 2.653 178.684 176.117 -0.143 0.000 1.085 182 I CA 1.153 62.387 61.300 -0.110 0.000 1.347 182 I CB -0.286 37.613 38.000 -0.168 0.000 1.044 182 I HN 0.400 nan 8.210 nan 0.000 0.408 183 C N 0.108 119.229 119.300 -0.299 0.000 2.429 183 C HA -0.144 4.317 4.460 0.000 0.000 0.277 183 C C 2.995 177.862 174.990 -0.204 0.000 1.262 183 C CA 1.532 60.349 59.018 -0.335 0.000 1.733 183 C CB -1.098 26.170 27.740 -0.786 0.000 2.010 183 C HN 0.527 nan 8.230 nan 0.000 0.483 184 T N 1.351 115.778 114.554 -0.211 0.000 2.777 184 T HA -0.098 4.252 4.350 0.000 0.000 0.266 184 T C 1.727 176.387 174.700 -0.068 0.000 1.040 184 T CA 1.109 63.175 62.100 -0.056 0.000 1.141 184 T CB -0.283 68.582 68.868 -0.005 0.000 0.868 184 T HN 0.445 nan 8.240 nan 0.000 0.444 185 L N 0.496 121.672 121.223 -0.078 0.000 2.046 185 L HA -0.136 4.205 4.340 0.000 0.000 0.208 185 L C 2.854 179.601 176.870 -0.205 0.000 1.077 185 L CA 1.090 55.861 54.840 -0.116 0.000 0.747 185 L CB -0.582 41.457 42.059 -0.034 0.000 0.896 185 L HN 0.385 nan 8.230 nan 0.000 0.432 186 C N -0.444 118.815 119.300 -0.067 0.000 2.429 186 C HA -0.138 4.322 4.460 0.000 0.000 0.277 186 C C 2.735 177.664 174.990 -0.102 0.000 1.262 186 C CA 0.495 59.512 59.018 -0.001 0.000 1.733 186 C CB -0.751 27.070 27.740 0.134 0.000 2.010 186 C HN 0.433 nan 8.230 nan 0.000 0.483 187 K N 1.629 121.988 120.400 -0.068 0.000 2.026 187 K HA -0.163 4.157 4.320 0.000 0.000 0.208 187 K C 2.304 178.833 176.600 -0.118 0.000 1.048 187 K CA 1.998 58.255 56.287 -0.051 0.000 0.929 187 K CB -0.409 32.097 32.500 0.010 0.000 0.713 187 K HN 0.644 nan 8.250 nan 0.000 0.439 188 S N 0.872 116.475 115.700 -0.161 0.000 2.402 188 S HA -0.117 4.353 4.470 0.000 0.000 0.229 188 S C 1.449 175.866 174.600 -0.306 0.000 1.021 188 S CA 1.380 59.468 58.200 -0.187 0.000 0.974 188 S CB -0.316 62.787 63.200 -0.161 0.000 0.800 188 S HN 0.290 nan 8.310 nan 0.000 0.484 189 N N 0.811 119.186 118.700 -0.542 0.000 2.398 189 N HA 0.319 5.059 4.740 0.000 0.000 0.188 189 N C 0.966 176.071 175.510 -0.676 0.000 1.122 189 N CA 0.407 52.939 53.050 -0.863 0.000 0.866 189 N CB 0.146 37.460 38.487 -1.955 0.000 0.970 189 N HN 0.616 nan 8.380 nan 0.000 0.462 190 G N -0.033 108.554 108.800 -0.355 0.000 2.160 190 G HA2 -0.226 3.734 3.960 0.000 0.000 0.251 190 G HA3 -0.226 3.734 3.960 0.000 0.000 0.251 190 G C -0.438 174.512 174.900 0.084 0.000 1.008 190 G CA -0.201 44.834 45.100 -0.109 0.000 0.724 190 G HN 0.178 nan 8.290 nan 0.000 0.514 191 W N -0.564 120.723 121.300 -0.022 0.000 2.332 191 W HA 0.686 5.346 4.660 0.000 0.000 0.351 191 W C 1.037 177.542 176.519 -0.023 0.000 1.195 191 W CA -2.551 54.787 57.345 -0.013 0.000 1.334 191 W CB 0.136 29.585 29.460 -0.018 0.000 1.206 191 W HN 0.159 nan 8.180 nan 0.000 0.637 192 I N 2.607 123.298 120.570 0.201 0.000 2.741 192 I HA -0.118 4.052 4.170 0.000 0.000 0.288 192 I C -0.232 175.919 176.117 0.057 0.000 1.192 192 I CA -0.029 61.284 61.300 0.022 0.000 1.426 192 I CB 0.169 38.028 38.000 -0.235 0.000 1.367 192 I HN 0.055 nan 8.210 nan 0.000 0.563 193 L N 9.885 131.123 121.223 0.024 0.000 2.399 193 L HA 0.436 4.776 4.340 0.000 0.000 0.266 193 L C -2.013 174.841 176.870 -0.026 0.000 1.114 193 L CA -1.373 53.474 54.840 0.012 0.000 0.804 193 L CB 0.217 42.290 42.059 0.023 0.000 1.146 193 L HN 0.506 nan 8.230 nan 0.000 0.451 194 P HA 0.173 nan 4.420 nan 0.000 0.275 194 P C -0.129 177.136 177.300 -0.059 0.000 1.227 194 P CA -0.276 62.770 63.100 -0.090 0.000 0.781 194 P CB 0.682 32.305 31.700 -0.128 0.000 0.906 195 T N -1.954 112.547 114.554 -0.088 0.000 3.043 195 T HA 0.306 4.656 4.350 0.000 0.000 0.272 195 T C 0.255 174.891 174.700 -0.107 0.000 0.990 195 T CA -0.133 61.929 62.100 -0.063 0.000 0.897 195 T CB -0.043 68.794 68.868 -0.051 0.000 1.111 195 T HN 0.180 nan 8.240 nan 0.000 0.529 196 V N 1.229 121.038 119.914 -0.175 0.000 2.808 196 V HA 0.547 4.667 4.120 0.000 0.000 0.308 196 V C -1.804 174.219 176.094 -0.118 0.000 1.099 196 V CA -1.382 60.760 62.300 -0.264 0.000 0.920 196 V CB 2.245 33.753 31.823 -0.526 0.000 1.014 196 V HN 0.416 nan 8.190 nan 0.000 0.425 197 Y N 3.160 123.359 120.300 -0.168 0.000 2.341 197 Y HA 0.557 5.107 4.550 0.000 0.000 0.338 197 Y C -0.004 175.774 175.900 -0.204 0.000 0.965 197 Y CA -0.269 57.797 58.100 -0.057 0.000 1.108 197 Y CB 1.817 40.310 38.460 0.056 0.000 1.180 197 Y HN 0.703 nan 8.280 nan 0.000 0.458 198 Q N 4.889 124.492 119.800 -0.330 0.000 2.372 198 Q HA 0.629 4.969 4.340 0.000 0.000 0.259 198 Q C -0.994 174.926 176.000 -0.134 0.000 0.993 198 Q CA -0.615 55.030 55.803 -0.263 0.000 0.854 198 Q CB 1.104 29.650 28.738 -0.319 0.000 1.231 198 Q HN 0.964 nan 8.270 nan 0.000 0.462 199 G N 2.944 111.646 108.800 -0.163 0.000 2.642 199 G HA2 0.412 4.372 3.960 0.000 0.000 0.293 199 G HA3 0.412 4.372 3.960 0.000 0.000 0.293 199 G C -1.306 173.439 174.900 -0.258 0.000 1.341 199 G CA -0.921 44.302 45.100 0.204 0.000 0.916 199 G HN 0.671 nan 8.290 nan 0.000 0.474 200 M N 1.523 120.856 119.600 -0.445 0.000 2.227 200 M HA 0.491 4.971 4.480 0.000 0.000 0.349 200 M C -1.693 174.707 176.300 0.167 0.000 1.443 200 M CA -0.222 54.779 55.300 -0.497 0.000 1.110 200 M CB 0.302 32.788 32.600 -0.191 0.000 1.773 200 M HN 0.531 nan 8.290 nan 0.000 0.463 201 Y N 5.471 125.801 120.300 0.049 0.000 2.376 201 Y HA 0.431 4.981 4.550 0.000 0.000 0.321 201 Y C -1.595 174.365 175.900 0.100 0.000 1.189 201 Y CA -1.310 56.860 58.100 0.118 0.000 1.069 201 Y CB 1.159 39.801 38.460 0.304 0.000 1.292 201 Y HN 0.915 nan 8.280 nan 0.000 0.430 202 N N 1.863 120.472 118.700 -0.152 0.000 3.106 202 N HA 0.579 5.320 4.740 0.000 0.000 0.253 202 N C -0.228 174.910 175.510 -0.619 0.000 1.506 202 N CA -0.358 52.517 53.050 -0.291 0.000 0.876 202 N CB 0.618 39.021 38.487 -0.140 0.000 1.452 202 N HN 0.473 nan 8.380 nan 0.000 0.542 203 A N -0.915 121.391 122.820 -0.857 0.000 2.076 203 A HA -0.061 4.260 4.320 0.000 0.000 0.220 203 A C 1.340 178.419 177.584 -0.841 0.000 1.160 203 A CA 2.236 53.290 52.037 -1.639 0.000 0.653 203 A CB -1.239 16.832 19.000 -1.549 0.000 0.801 203 A HN 0.898 nan 8.150 nan 0.000 0.455 204 T N -4.748 109.585 114.554 -0.370 0.000 3.132 204 T HA 0.318 4.668 4.350 0.000 0.000 0.274 204 T C 0.087 174.806 174.700 0.032 0.000 1.011 204 T CA 0.368 62.435 62.100 -0.055 0.000 0.899 204 T CB 0.185 69.058 68.868 0.008 0.000 1.089 204 T HN 0.075 nan 8.240 nan 0.000 0.543 205 T N 2.289 116.730 114.554 -0.188 0.000 3.135 205 T HA 0.412 4.762 4.350 0.000 0.000 0.357 205 T C 0.204 174.756 174.700 -0.248 0.000 1.112 205 T CA -0.709 61.364 62.100 -0.046 0.000 1.290 205 T CB 0.868 69.862 68.868 0.210 0.000 1.018 205 T HN 0.212 nan 8.240 nan 0.000 0.527 206 R N 0.878 120.906 120.500 -0.787 0.000 2.596 206 R HA 0.219 4.559 4.340 0.000 0.000 0.369 206 R C 1.831 177.911 176.300 -0.366 0.000 1.042 206 R CA -0.279 55.419 56.100 -0.670 0.000 1.120 206 R CB 0.491 30.044 30.300 -1.244 0.000 1.353 206 R HN 0.457 nan 8.270 nan 0.000 0.564 207 Q N 1.483 121.257 119.800 -0.044 0.000 2.181 207 Q HA -0.145 4.195 4.340 0.000 0.000 0.205 207 Q C 1.891 177.866 176.000 -0.042 0.000 0.980 207 Q CA 2.107 58.006 55.803 0.160 0.000 0.862 207 Q CB 0.132 29.077 28.738 0.344 0.000 0.905 207 Q HN 0.344 nan 8.270 nan 0.000 0.429 208 V N -1.760 117.935 119.914 -0.364 0.000 2.688 208 V HA -0.225 3.895 4.120 0.000 0.000 0.256 208 V C 1.549 176.989 176.094 -1.089 0.000 1.084 208 V CA 2.042 63.812 62.300 -0.884 0.000 1.103 208 V CB -0.729 30.469 31.823 -1.041 0.000 0.688 208 V HN 0.298 nan 8.190 nan 0.000 0.480 209 E N 0.676 120.267 120.200 -1.015 0.000 2.204 209 E HA -0.115 4.235 4.350 0.000 0.000 0.194 209 E C 2.269 178.647 176.600 -0.369 0.000 0.989 209 E CA 1.616 57.483 56.400 -0.887 0.000 0.824 209 E CB -0.285 29.084 29.700 -0.551 0.000 0.756 209 E HN 0.727 nan 8.360 nan 0.000 0.477 210 T N 0.685 115.121 114.554 -0.198 0.000 2.732 210 T HA -0.080 4.270 4.350 0.000 0.000 0.261 210 T C 1.582 176.268 174.700 -0.023 0.000 1.040 210 T CA 1.124 63.198 62.100 -0.043 0.000 1.145 210 T CB 0.007 68.905 68.868 0.050 0.000 0.866 210 T HN 0.171 nan 8.240 nan 0.000 0.427 211 E N -0.592 119.599 120.200 -0.015 0.000 2.414 211 E HA 0.226 4.576 4.350 0.000 0.000 0.208 211 E C 1.810 178.413 176.600 0.006 0.000 0.820 211 E CA -0.129 56.290 56.400 0.032 0.000 1.143 211 E CB 0.086 29.851 29.700 0.109 0.000 1.150 211 E HN 0.112 nan 8.360 nan 0.000 0.540 212 L N 0.805 121.971 121.223 -0.094 0.000 2.005 212 L HA -0.074 4.266 4.340 0.000 0.000 0.207 212 L C 1.916 178.778 176.870 -0.013 0.000 1.072 212 L CA 1.697 56.446 54.840 -0.152 0.000 0.744 212 L CB -0.354 41.386 42.059 -0.533 0.000 0.895 212 L HN -0.009 nan 8.230 nan 0.000 0.433 213 F N 0.314 120.049 119.950 -0.358 0.000 2.095 213 F HA -0.059 4.468 4.527 0.000 0.000 0.298 213 F C -0.175 175.507 175.800 -0.196 0.000 1.104 213 F CA 0.947 58.747 58.000 -0.333 0.000 1.232 213 F CB -2.649 36.105 39.000 -0.410 0.000 0.987 213 F HN 0.198 nan 8.300 nan 0.000 0.475 214 P HA -0.155 nan 4.420 nan 0.000 0.215 214 P C 2.167 179.486 177.300 0.031 0.000 1.153 214 P CA 1.570 64.680 63.100 0.016 0.000 0.853 214 P CB -0.275 31.430 31.700 0.009 0.000 0.788 215 C N -0.787 118.548 119.300 0.059 0.000 2.413 215 C HA -0.129 4.332 4.460 0.000 0.000 0.276 215 C C 2.615 177.737 174.990 0.220 0.000 1.236 215 C CA 0.784 59.895 59.018 0.154 0.000 1.735 215 C CB -1.832 26.011 27.740 0.172 0.000 2.031 215 C HN 0.083 nan 8.230 nan 0.000 0.474 216 L N 0.191 121.471 121.223 0.095 0.000 2.083 216 L HA -0.140 4.200 4.340 0.000 0.000 0.209 216 L C 2.971 179.863 176.870 0.035 0.000 1.083 216 L CA 1.709 56.589 54.840 0.066 0.000 0.752 216 L CB -0.808 41.214 42.059 -0.062 0.000 0.899 216 L HN 0.376 nan 8.230 nan 0.000 0.433 217 R N -1.320 119.158 120.500 -0.037 0.000 2.092 217 R HA -0.163 4.177 4.340 0.000 0.000 0.231 217 R C 2.404 178.692 176.300 -0.020 0.000 1.119 217 R CA 1.011 57.066 56.100 -0.074 0.000 0.970 217 R CB -0.454 29.777 30.300 -0.115 0.000 0.864 217 R HN 0.420 nan 8.270 nan 0.000 0.440 218 H N -0.443 118.548 119.070 -0.133 0.000 2.357 218 H HA -0.085 4.471 4.556 0.000 0.000 0.301 218 H C 0.917 176.027 175.328 -0.364 0.000 1.082 218 H CA 1.468 57.339 56.048 -0.294 0.000 1.342 218 H CB 0.220 29.706 29.762 -0.460 0.000 1.389 218 H HN 0.119 nan 8.280 nan 0.000 0.511 219 F N -0.434 119.569 119.950 0.088 0.000 2.727 219 F HA 0.252 4.779 4.527 0.000 0.000 0.302 219 F C 1.635 177.439 175.800 0.006 0.000 1.097 219 F CA 0.685 58.713 58.000 0.046 0.000 1.330 219 F CB 0.577 39.629 39.000 0.086 0.000 1.084 219 F HN 0.274 nan 8.300 nan 0.000 0.578 220 G N 1.299 110.172 108.800 0.121 0.000 2.212 220 G HA2 -0.257 3.703 3.960 0.000 0.000 0.255 220 G HA3 -0.257 3.703 3.960 0.000 0.000 0.255 220 G C -0.495 174.453 174.900 0.080 0.000 1.062 220 G CA -0.428 44.721 45.100 0.081 0.000 0.815 220 G HN 0.157 nan 8.290 nan 0.000 0.497 221 L N 0.685 121.955 121.223 0.079 0.000 2.295 221 L HA 0.639 4.979 4.340 0.000 0.000 0.285 221 L C 1.228 178.111 176.870 0.021 0.000 1.035 221 L CA -0.925 53.944 54.840 0.048 0.000 0.806 221 L CB 1.276 43.384 42.059 0.081 0.000 1.214 221 L HN 0.475 nan 8.230 nan 0.000 0.426 222 R N 1.962 122.464 120.500 0.003 0.000 2.560 222 R HA 0.488 4.828 4.340 0.000 0.000 0.270 222 R C -1.076 175.231 176.300 0.011 0.000 1.074 222 R CA -0.462 55.650 56.100 0.020 0.000 1.140 222 R CB 0.763 31.100 30.300 0.061 0.000 1.073 222 R HN 0.413 nan 8.270 nan 0.000 0.527 223 F N 2.009 121.911 119.950 -0.080 0.000 2.467 223 F HA 0.384 4.911 4.527 0.000 0.000 0.336 223 F C -1.412 174.553 175.800 0.276 0.000 1.123 223 F CA -1.015 56.973 58.000 -0.021 0.000 0.964 223 F CB 1.216 40.025 39.000 -0.318 0.000 1.136 223 F HN 0.364 nan 8.300 nan 0.000 0.447 224 Y N 4.767 124.834 120.300 -0.389 0.000 2.331 224 Y HA 0.608 5.159 4.550 0.000 0.000 0.338 224 Y C 0.212 175.842 175.900 -0.449 0.000 0.976 224 Y CA -1.985 55.974 58.100 -0.236 0.000 1.137 224 Y CB 1.087 39.505 38.460 -0.070 0.000 1.172 224 Y HN 0.713 nan 8.280 nan 0.000 0.478 225 A N 5.423 128.303 122.820 0.099 0.000 2.320 225 A HA 0.536 4.856 4.320 0.000 0.000 0.287 225 A C -0.797 176.902 177.584 0.192 0.000 1.181 225 A CA -0.422 51.763 52.037 0.247 0.000 0.831 225 A CB -0.366 18.927 19.000 0.489 0.000 1.102 225 A HN 0.674 nan 8.150 nan 0.000 0.513 226 Y N 0.821 121.215 120.300 0.156 0.000 2.596 226 Y HA 0.524 5.074 4.550 0.000 0.000 0.326 226 Y C 0.320 176.346 175.900 0.209 0.000 1.167 226 Y CA -1.527 56.656 58.100 0.138 0.000 1.246 226 Y CB 0.412 38.932 38.460 0.101 0.000 1.347 226 Y HN 0.831 nan 8.280 nan 0.000 0.515 227 N N 0.817 119.809 118.700 0.488 0.000 2.714 227 N HA -0.164 4.576 4.740 0.000 0.000 0.252 227 N C -2.290 173.306 175.510 0.144 0.000 1.014 227 N CA 0.356 53.614 53.050 0.345 0.000 0.735 227 N CB -0.522 38.279 38.487 0.523 0.000 0.924 227 N HN 0.628 nan 8.380 nan 0.000 0.540 228 P HA -0.126 nan 4.420 nan 0.000 0.223 228 P C 0.745 178.044 177.300 -0.000 0.000 1.151 228 P CA 1.086 64.214 63.100 0.047 0.000 0.787 228 P CB 0.262 31.998 31.700 0.059 0.000 0.788 229 L N -1.246 119.977 121.223 -0.000 0.000 2.872 229 L HA 0.446 4.787 4.340 0.000 0.000 0.245 229 L C 0.623 177.424 176.870 -0.115 0.000 1.211 229 L CA -0.369 54.454 54.840 -0.030 0.000 1.013 229 L CB -0.467 41.602 42.059 0.018 0.000 1.326 229 L HN -0.142 nan 8.230 nan 0.000 0.525 230 A N 0.390 123.057 122.820 -0.255 0.000 2.610 230 A HA -0.135 4.185 4.320 0.000 0.000 0.299 230 A C 1.488 178.850 177.584 -0.370 0.000 1.487 230 A CA 0.773 52.317 52.037 -0.822 0.000 0.743 230 A CB -1.881 16.557 19.000 -0.936 0.000 1.070 230 A HN 1.045 nan 8.150 nan 0.000 0.439 231 G N -1.917 106.898 108.800 0.026 0.000 2.166 231 G HA2 0.190 4.150 3.960 0.000 0.000 0.260 231 G HA3 0.190 4.150 3.960 0.000 0.000 0.260 231 G C 1.177 176.165 174.900 0.146 0.000 0.986 231 G CA 1.128 46.284 45.100 0.094 0.000 0.683 231 G HN 3.041 nan 8.290 nan 0.000 0.527 232 G N -1.938 106.984 108.800 0.204 0.000 2.211 232 G HA2 -0.078 3.882 3.960 0.000 0.000 0.201 232 G HA3 -0.078 3.882 3.960 0.000 0.000 0.201 232 G C 1.046 176.154 174.900 0.345 0.000 0.997 232 G CA 0.563 45.841 45.100 0.296 0.000 0.652 232 G HN 1.194 nan 8.290 nan 0.000 0.500 233 L N 0.801 122.169 121.223 0.243 0.000 2.083 233 L HA 0.280 4.620 4.340 0.000 0.000 0.209 233 L C 2.480 179.249 176.870 -0.168 0.000 1.083 233 L CA 1.912 56.703 54.840 -0.082 0.000 0.752 233 L CB -0.207 41.543 42.059 -0.515 0.000 0.899 233 L HN 0.384 nan 8.230 nan 0.000 0.433 234 L N -0.806 120.336 121.223 -0.134 0.000 2.675 234 L HA -0.043 4.297 4.340 0.000 0.000 0.239 234 L C 1.853 178.715 176.870 -0.014 0.000 1.151 234 L CA 0.742 55.532 54.840 -0.085 0.000 0.905 234 L CB -0.945 41.085 42.059 -0.048 0.000 1.057 234 L HN 0.414 nan 8.230 nan 0.000 0.435 235 T N -4.682 109.871 114.554 -0.003 0.000 3.081 235 T HA 0.106 4.456 4.350 0.000 0.000 0.255 235 T C 1.604 176.291 174.700 -0.021 0.000 1.113 235 T CA 0.496 62.595 62.100 -0.000 0.000 1.082 235 T CB 0.286 69.152 68.868 -0.003 0.000 0.939 235 T HN 0.403 nan 8.240 nan 0.000 0.506 236 G N 2.796 111.575 108.800 -0.034 0.000 2.153 236 G HA2 -0.366 3.594 3.960 0.000 0.000 0.252 236 G HA3 -0.366 3.594 3.960 0.000 0.000 0.252 236 G C 0.721 175.604 174.900 -0.029 0.000 0.994 236 G CA 0.689 45.774 45.100 -0.025 0.000 0.698 236 G HN 0.815 nan 8.290 nan 0.000 0.521 237 K N -1.034 119.298 120.400 -0.113 0.000 2.459 237 K HA 0.194 4.514 4.320 0.000 0.000 0.193 237 K C 0.376 176.829 176.600 -0.244 0.000 1.030 237 K CA 0.236 56.388 56.287 -0.226 0.000 1.026 237 K CB 0.173 32.467 32.500 -0.344 0.000 0.809 237 K HN 0.387 nan 8.250 nan 0.000 0.504 238 Y N 0.902 121.284 120.300 0.137 0.000 2.567 238 Y HA 0.335 4.885 4.550 0.000 0.000 0.333 238 Y C 0.014 176.029 175.900 0.192 0.000 1.106 238 Y CA -1.003 57.227 58.100 0.218 0.000 1.157 238 Y CB 1.798 40.402 38.460 0.240 0.000 1.277 238 Y HN -0.362 nan 8.280 nan 0.000 0.490 239 K N 0.077 120.629 120.400 0.252 0.000 2.259 239 K HA 0.189 4.509 4.320 0.000 0.000 0.249 239 K C 0.092 176.391 176.600 -0.502 0.000 0.942 239 K CA -1.015 55.221 56.287 -0.084 0.000 0.816 239 K CB 1.469 33.967 32.500 -0.003 0.000 1.155 239 K HN 0.734 nan 8.250 nan 0.000 0.428 240 Y N 2.057 121.541 120.300 -1.359 0.000 2.139 240 Y HA -0.313 4.238 4.550 0.000 0.000 0.282 240 Y C 2.292 178.144 175.900 -0.079 0.000 1.179 240 Y CA 2.761 60.160 58.100 -1.168 0.000 1.161 240 Y CB -0.259 37.708 38.460 -0.822 0.000 0.970 240 Y HN 0.754 nan 8.280 nan 0.000 0.511 241 E N -1.412 118.736 120.200 -0.086 0.000 2.472 241 E HA -0.154 4.197 4.350 0.000 0.000 0.200 241 E C 1.421 177.995 176.600 -0.043 0.000 1.046 241 E CA 1.058 57.419 56.400 -0.065 0.000 0.871 241 E CB -0.895 28.805 29.700 0.000 0.000 0.806 241 E HN 0.624 nan 8.360 nan 0.000 0.533 242 D N 2.026 122.470 120.400 0.073 0.000 2.263 242 D HA -0.165 4.475 4.640 0.000 0.000 0.208 242 D C 1.878 178.025 176.300 -0.255 0.000 0.971 242 D CA 1.740 55.756 54.000 0.026 0.000 0.867 242 D CB -0.307 40.672 40.800 0.297 0.000 0.929 242 D HN 0.766 nan 8.370 nan 0.000 0.492 243 K N 0.494 120.776 120.400 -0.195 0.000 2.211 243 K HA -0.101 4.219 4.320 0.000 0.000 0.203 243 K C 0.975 177.425 176.600 -0.250 0.000 1.050 243 K CA 1.019 57.120 56.287 -0.310 0.000 0.945 243 K CB 0.185 32.463 32.500 -0.369 0.000 0.732 243 K HN -0.067 nan 8.250 nan 0.000 0.451 244 D N 0.966 121.248 120.400 -0.197 0.000 2.154 244 D HA -0.020 4.620 4.640 0.000 0.000 0.211 244 D C 2.034 178.247 176.300 -0.145 0.000 0.977 244 D CA 1.611 55.528 54.000 -0.138 0.000 0.869 244 D CB -0.468 40.276 40.800 -0.093 0.000 1.022 244 D HN 0.375 nan 8.370 nan 0.000 0.461 245 G N 0.528 109.244 108.800 -0.140 0.000 2.610 245 G HA2 -0.136 3.824 3.960 0.000 0.000 0.215 245 G HA3 -0.136 3.824 3.960 0.000 0.000 0.215 245 G C 1.542 176.341 174.900 -0.169 0.000 1.243 245 G CA 0.528 45.554 45.100 -0.123 0.000 0.847 245 G HN 0.176 nan 8.290 nan 0.000 0.560 246 K N -0.002 120.292 120.400 -0.177 0.000 2.026 246 K HA -0.078 4.242 4.320 0.000 0.000 0.208 246 K C 0.608 177.016 176.600 -0.320 0.000 1.048 246 K CA 1.064 57.243 56.287 -0.180 0.000 0.929 246 K CB -0.221 32.217 32.500 -0.103 0.000 0.713 246 K HN 0.327 nan 8.250 nan 0.000 0.439 247 Q N 0.990 120.399 119.800 -0.652 0.000 2.443 247 Q HA -0.129 4.211 4.340 0.000 0.000 0.337 247 Q C -2.339 173.269 176.000 -0.653 0.000 1.401 247 Q CA -0.041 54.978 55.803 -1.306 0.000 0.943 247 Q CB -1.325 26.915 28.738 -0.831 0.000 1.177 247 Q HN 0.387 nan 8.270 nan 0.000 0.394 248 P HA 0.022 nan 4.420 nan 0.000 0.266 248 P C 0.214 177.695 177.300 0.302 0.000 1.215 248 P CA 0.105 63.266 63.100 0.103 0.000 0.763 248 P CB 0.758 32.620 31.700 0.271 0.000 0.806 249 V N 3.981 124.013 119.914 0.197 0.000 2.557 249 V HA 0.356 4.476 4.120 0.000 0.000 0.301 249 V C 1.374 177.604 176.094 0.226 0.000 1.026 249 V CA 1.911 64.332 62.300 0.201 0.000 1.137 249 V CB -0.389 31.501 31.823 0.112 0.000 0.917 249 V HN 1.087 nan 8.190 nan 0.000 0.484 250 G N 4.452 113.379 108.800 0.211 0.000 2.367 250 G HA2 0.221 4.182 3.960 0.000 0.000 0.272 250 G HA3 0.221 4.182 3.960 0.000 0.000 0.272 250 G C 0.049 174.979 174.900 0.049 0.000 1.271 250 G CA -0.109 45.093 45.100 0.170 0.000 0.893 250 G HN 0.515 nan 8.290 nan 0.000 0.485 251 R N -0.530 119.934 120.500 -0.060 0.000 2.127 251 R HA 0.105 4.445 4.340 0.000 0.000 0.238 251 R C 1.823 177.790 176.300 -0.556 0.000 1.134 251 R CA 2.369 58.204 56.100 -0.443 0.000 0.975 251 R CB -0.590 29.272 30.300 -0.729 0.000 0.865 251 R HN 0.385 nan 8.270 nan 0.000 0.447 252 F N -2.052 117.804 119.950 -0.157 0.000 2.721 252 F HA 0.349 4.876 4.527 0.000 0.000 0.301 252 F C -0.296 174.870 175.800 -1.056 0.000 1.096 252 F CA -0.185 57.489 58.000 -0.543 0.000 1.308 252 F CB 0.466 39.045 39.000 -0.702 0.000 1.086 252 F HN -0.214 nan 8.300 nan 0.000 0.587 253 F N -0.709 119.280 119.950 0.064 0.000 2.596 253 F HA 0.578 5.105 4.527 0.000 0.000 0.311 253 F C 0.716 176.524 175.800 0.013 0.000 1.116 253 F CA -1.366 56.633 58.000 -0.000 0.000 0.957 253 F CB 1.788 40.769 39.000 -0.031 0.000 1.250 253 F HN -0.109 nan 8.300 nan 0.000 0.444 254 G N 2.016 110.914 108.800 0.164 0.000 2.131 254 G HA2 -0.218 3.742 3.960 0.000 0.000 0.223 254 G HA3 -0.218 3.742 3.960 0.000 0.000 0.223 254 G C -0.646 174.293 174.900 0.066 0.000 0.990 254 G CA 0.149 45.312 45.100 0.104 0.000 0.671 254 G HN 1.146 nan 8.290 nan 0.000 0.521 255 N N -2.724 116.007 118.700 0.053 0.000 2.853 255 N HA 0.646 5.386 4.740 0.000 0.000 0.258 255 N C 0.693 176.210 175.510 0.011 0.000 1.444 255 N CA 0.105 53.193 53.050 0.063 0.000 0.837 255 N CB 0.702 39.265 38.487 0.126 0.000 1.489 255 N HN -0.045 nan 8.380 nan 0.000 0.529 256 S N -1.423 114.252 115.700 -0.042 0.000 2.447 256 S HA 0.020 4.490 4.470 0.000 0.000 0.233 256 S C -0.061 174.219 174.600 -0.534 0.000 1.006 256 S CA 0.639 58.595 58.200 -0.405 0.000 0.957 256 S CB -0.320 62.391 63.200 -0.815 0.000 0.773 256 S HN 0.613 nan 8.310 nan 0.000 0.507 257 W N 0.478 121.749 121.300 -0.048 0.000 3.220 257 W HA 0.399 5.059 4.660 0.000 0.000 0.328 257 W C 2.099 178.633 176.519 0.026 0.000 1.205 257 W CA 0.117 57.455 57.345 -0.011 0.000 1.773 257 W CB -0.464 29.009 29.460 0.022 0.000 1.086 257 W HN 0.291 nan 8.180 nan 0.000 0.622 258 A N 1.081 123.972 122.820 0.117 0.000 1.883 258 A HA -0.271 4.049 4.320 0.000 0.000 0.217 258 A C 1.860 179.446 177.584 0.004 0.000 1.186 258 A CA 2.148 54.187 52.037 0.004 0.000 0.624 258 A CB -0.799 18.155 19.000 -0.076 0.000 0.822 258 A HN 0.340 nan 8.150 nan 0.000 0.444 259 E N -0.790 119.395 120.200 -0.026 0.000 2.110 259 E HA -0.158 4.192 4.350 0.000 0.000 0.193 259 E C 1.940 178.539 176.600 -0.001 0.000 0.988 259 E CA 1.615 57.993 56.400 -0.037 0.000 0.804 259 E CB -0.202 29.459 29.700 -0.065 0.000 0.745 259 E HN 0.568 nan 8.360 nan 0.000 0.458 260 T N -0.110 114.451 114.554 0.011 0.000 2.720 260 T HA -0.195 4.155 4.350 0.000 0.000 0.268 260 T C 1.392 176.054 174.700 -0.064 0.000 1.037 260 T CA 1.571 63.654 62.100 -0.028 0.000 1.144 260 T CB -0.475 68.400 68.868 0.013 0.000 0.864 260 T HN 0.302 nan 8.240 nan 0.000 0.444 261 Y N 1.112 121.431 120.300 0.033 0.000 2.263 261 Y HA 0.034 4.584 4.550 0.000 0.000 0.292 261 Y C 2.705 178.823 175.900 0.363 0.000 1.130 261 Y CA 0.802 58.970 58.100 0.112 0.000 1.179 261 Y CB -0.120 38.254 38.460 -0.143 0.000 0.998 261 Y HN 0.040 nan 8.280 nan 0.000 0.532 262 R N -0.045 120.684 120.500 0.382 0.000 2.073 262 R HA -0.168 4.172 4.340 0.000 0.000 0.234 262 R C 1.809 178.262 176.300 0.254 0.000 1.134 262 R CA 1.545 57.844 56.100 0.332 0.000 0.952 262 R CB -0.302 30.012 30.300 0.024 0.000 0.850 262 R HN 0.327 nan 8.270 nan 0.000 0.433 263 N N 0.376 119.138 118.700 0.104 0.000 2.289 263 N HA -0.165 4.575 4.740 0.000 0.000 0.184 263 N C 1.637 177.130 175.510 -0.029 0.000 1.016 263 N CA 0.982 54.055 53.050 0.038 0.000 0.872 263 N CB -0.180 38.293 38.487 -0.023 0.000 0.973 263 N HN 0.231 nan 8.380 nan 0.000 0.433 264 R N -0.901 119.519 120.500 -0.133 0.000 2.062 264 R HA 0.025 4.365 4.340 0.000 0.000 0.229 264 R C 0.715 176.765 176.300 -0.416 0.000 1.128 264 R CA 1.256 57.087 56.100 -0.448 0.000 0.960 264 R CB 0.087 29.872 30.300 -0.859 0.000 0.855 264 R HN 0.133 nan 8.270 nan 0.000 0.432 265 F N -2.842 117.289 119.950 0.302 0.000 2.819 265 F HA 0.165 4.692 4.527 0.000 0.000 0.325 265 F C 0.382 176.374 175.800 0.320 0.000 1.041 265 F CA -0.838 57.382 58.000 0.366 0.000 1.184 265 F CB 0.028 39.296 39.000 0.446 0.000 1.019 265 F HN 0.054 nan 8.300 nan 0.000 0.590 266 W N 4.826 126.310 121.300 0.306 0.000 1.836 266 W HA 0.374 5.034 4.660 0.000 0.000 0.449 266 W C -0.699 176.083 176.519 0.437 0.000 0.787 266 W CA 0.008 57.513 57.345 0.265 0.000 1.729 266 W CB -0.431 29.086 29.460 0.095 0.000 1.802 266 W HN -0.084 nan 8.180 nan 0.000 0.257 267 K N 1.528 122.238 120.400 0.517 0.000 2.371 267 K HA 0.318 4.638 4.320 0.000 0.000 0.251 267 K C 1.114 177.935 176.600 0.369 0.000 0.934 267 K CA 0.070 56.636 56.287 0.465 0.000 0.798 267 K CB 1.675 34.358 32.500 0.305 0.000 1.204 267 K HN 0.132 nan 8.250 nan 0.000 0.427 268 E N 1.463 121.669 120.200 0.009 0.000 2.118 268 E HA -0.220 4.130 4.350 0.000 0.000 0.195 268 E C 1.386 177.954 176.600 -0.053 0.000 0.992 268 E CA 1.714 57.872 56.400 -0.403 0.000 0.804 268 E CB -0.795 28.433 29.700 -0.787 0.000 0.741 268 E HN 0.610 nan 8.360 nan 0.000 0.458 269 H N -1.586 117.506 119.070 0.036 0.000 2.457 269 H HA -0.055 4.501 4.556 0.000 0.000 0.294 269 H C 2.131 177.525 175.328 0.111 0.000 1.064 269 H CA 1.472 57.564 56.048 0.074 0.000 1.330 269 H CB -0.016 29.822 29.762 0.126 0.000 1.395 269 H HN 0.738 nan 8.280 nan 0.000 0.541 270 H N -0.618 118.517 119.070 0.108 0.000 2.389 270 H HA -0.106 4.450 4.556 0.000 0.000 0.299 270 H C 1.738 176.970 175.328 -0.159 0.000 1.081 270 H CA 0.722 56.747 56.048 -0.038 0.000 1.345 270 H CB 0.167 29.863 29.762 -0.110 0.000 1.393 270 H HN 0.153 nan 8.280 nan 0.000 0.520 271 F N 1.109 121.045 119.950 -0.023 0.000 2.206 271 F HA -0.096 4.431 4.527 0.000 0.000 0.298 271 F C 2.367 178.118 175.800 -0.080 0.000 1.090 271 F CA 1.042 58.969 58.000 -0.122 0.000 1.323 271 F CB -0.106 38.797 39.000 -0.162 0.000 1.028 271 F HN 0.223 nan 8.300 nan 0.000 0.492 272 E N 0.310 120.560 120.200 0.084 0.000 2.085 272 E HA -0.236 4.114 4.350 0.000 0.000 0.194 272 E C 2.425 179.040 176.600 0.025 0.000 0.994 272 E CA 1.109 57.515 56.400 0.011 0.000 0.801 272 E CB -0.364 29.295 29.700 -0.069 0.000 0.743 272 E HN 0.395 nan 8.360 nan 0.000 0.453 273 A N 1.187 124.043 122.820 0.061 0.000 1.877 273 A HA -0.189 4.131 4.320 0.000 0.000 0.216 273 A C 2.205 179.786 177.584 -0.005 0.000 1.186 273 A CA 1.241 53.311 52.037 0.054 0.000 0.620 273 A CB -0.634 18.443 19.000 0.129 0.000 0.822 273 A HN 0.143 nan 8.150 nan 0.000 0.443 274 I N -0.175 120.386 120.570 -0.015 0.000 2.226 274 I HA -0.285 3.885 4.170 0.000 0.000 0.245 274 I C 2.948 179.028 176.117 -0.062 0.000 1.100 274 I CA 1.056 62.314 61.300 -0.070 0.000 1.374 274 I CB -0.319 37.602 38.000 -0.132 0.000 1.057 274 I HN 0.356 nan 8.210 nan 0.000 0.413 275 A N 0.627 123.433 122.820 -0.024 0.000 1.940 275 A HA -0.216 4.104 4.320 0.000 0.000 0.219 275 A C 2.372 179.929 177.584 -0.044 0.000 1.176 275 A CA 1.514 53.539 52.037 -0.020 0.000 0.631 275 A CB -0.830 18.171 19.000 0.001 0.000 0.814 275 A HN 0.477 nan 8.150 nan 0.000 0.446 276 L N -0.396 120.794 121.223 -0.054 0.000 2.046 276 L HA -0.131 4.209 4.340 0.000 0.000 0.208 276 L C 2.365 179.159 176.870 -0.126 0.000 1.077 276 L CA 1.441 56.239 54.840 -0.070 0.000 0.747 276 L CB -0.158 41.868 42.059 -0.056 0.000 0.896 276 L HN 0.214 nan 8.230 nan 0.000 0.432 277 V N -0.016 119.778 119.914 -0.199 0.000 2.358 277 V HA -0.259 3.861 4.120 0.000 0.000 0.246 277 V C 2.352 178.329 176.094 -0.194 0.000 1.047 277 V CA 2.003 64.100 62.300 -0.339 0.000 1.035 277 V CB -0.516 30.931 31.823 -0.627 0.000 0.658 277 V HN 0.482 nan 8.190 nan 0.000 0.452 278 E N 0.501 120.631 120.200 -0.117 0.000 2.085 278 E HA -0.251 4.099 4.350 0.000 0.000 0.194 278 E C 2.475 179.055 176.600 -0.033 0.000 0.994 278 E CA 1.886 58.254 56.400 -0.053 0.000 0.801 278 E CB -0.292 29.390 29.700 -0.030 0.000 0.743 278 E HN 0.682 nan 8.360 nan 0.000 0.453 279 K N 0.782 121.158 120.400 -0.041 0.000 2.148 279 K HA 0.069 4.389 4.320 0.000 0.000 0.204 279 K C 2.073 178.659 176.600 -0.022 0.000 1.050 279 K CA 1.314 57.586 56.287 -0.025 0.000 0.942 279 K CB -0.837 31.647 32.500 -0.026 0.000 0.724 279 K HN 0.224 nan 8.250 nan 0.000 0.446 280 A N 0.727 123.520 122.820 -0.045 0.000 1.968 280 A HA 0.134 4.454 4.320 0.000 0.000 0.217 280 A C 2.428 180.019 177.584 0.012 0.000 1.169 280 A CA 1.216 53.230 52.037 -0.038 0.000 0.638 280 A CB -0.248 18.705 19.000 -0.078 0.000 0.812 280 A HN 0.419 nan 8.150 nan 0.000 0.446 281 L N -0.864 120.385 121.223 0.043 0.000 2.017 281 L HA -0.267 4.073 4.340 0.000 0.000 0.208 281 L C 2.898 179.873 176.870 0.176 0.000 1.073 281 L CA 1.702 56.645 54.840 0.173 0.000 0.745 281 L CB -0.673 41.459 42.059 0.123 0.000 0.894 281 L HN 0.463 nan 8.230 nan 0.000 0.432 282 Q N -0.268 119.583 119.800 0.084 0.000 2.050 282 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 282 Q C 2.441 178.472 176.000 0.052 0.000 0.980 282 Q CA 1.771 57.614 55.803 0.067 0.000 0.840 282 Q CB -0.320 28.438 28.738 0.033 0.000 0.898 282 Q HN 0.564 nan 8.270 nan 0.000 0.424 283 A N 0.946 123.779 122.820 0.022 0.000 1.877 283 A HA -0.114 4.206 4.320 0.000 0.000 0.216 283 A C 2.270 179.833 177.584 -0.034 0.000 1.186 283 A CA 1.656 53.690 52.037 -0.005 0.000 0.620 283 A CB -0.825 18.164 19.000 -0.018 0.000 0.822 283 A HN 0.403 nan 8.150 nan 0.000 0.443 284 A N -2.169 120.610 122.820 -0.069 0.000 1.929 284 A HA 0.074 4.394 4.320 0.000 0.000 0.216 284 A C 1.862 179.245 177.584 -0.335 0.000 1.176 284 A CA 1.517 53.407 52.037 -0.245 0.000 0.628 284 A CB -0.456 18.310 19.000 -0.390 0.000 0.816 284 A HN 0.607 nan 8.150 nan 0.000 0.444 285 Y N -1.643 118.665 120.300 0.013 0.000 2.430 285 Y HA 0.383 4.934 4.550 0.000 0.000 0.254 285 Y C 1.879 177.786 175.900 0.012 0.000 1.088 285 Y CA -0.090 58.020 58.100 0.016 0.000 1.267 285 Y CB -0.036 38.438 38.460 0.023 0.000 1.204 285 Y HN 0.483 nan 8.280 nan 0.000 0.515 286 G N 1.520 110.403 108.800 0.138 0.000 2.611 286 G HA2 -0.423 3.537 3.960 0.000 0.000 0.301 286 G HA3 -0.423 3.537 3.960 0.000 0.000 0.301 286 G C 1.529 176.481 174.900 0.088 0.000 1.233 286 G CA 0.873 46.025 45.100 0.086 0.000 0.993 286 G HN 0.620 nan 8.290 nan 0.000 0.553 287 A N -0.775 122.083 122.820 0.063 0.000 2.024 287 A HA 0.164 4.484 4.320 0.000 0.000 0.220 287 A C 2.590 180.202 177.584 0.047 0.000 1.164 287 A CA 3.230 55.295 52.037 0.046 0.000 0.643 287 A CB -0.566 18.454 19.000 0.034 0.000 0.806 287 A HN 2.091 nan 8.150 nan 0.000 0.451 288 S N -0.442 115.301 115.700 0.073 0.000 2.671 288 S HA 0.471 4.941 4.470 0.000 0.000 0.220 288 S C 0.771 175.370 174.600 -0.002 0.000 0.951 288 S CA 0.364 58.595 58.200 0.052 0.000 0.932 288 S CB -0.980 62.273 63.200 0.090 0.000 0.777 288 S HN 0.796 nan 8.310 nan 0.000 0.508 289 A N 3.435 126.275 122.820 0.033 0.000 2.511 289 A HA 0.486 4.806 4.320 0.000 0.000 0.242 289 A C -1.653 175.850 177.584 -0.135 0.000 1.069 289 A CA -0.980 51.033 52.037 -0.040 0.000 0.763 289 A CB -0.192 18.851 19.000 0.072 0.000 1.001 289 A HN 0.556 nan 8.150 nan 0.000 0.498 290 P HA 0.236 nan 4.420 nan 0.000 0.274 290 P C 0.156 177.425 177.300 -0.052 0.000 1.256 290 P CA -0.318 62.694 63.100 -0.147 0.000 0.795 290 P CB 0.578 32.169 31.700 -0.183 0.000 1.038 291 S N -0.538 115.150 115.700 -0.021 0.000 2.584 291 S HA 0.006 4.476 4.470 0.000 0.000 0.270 291 S C 1.275 175.897 174.600 0.037 0.000 1.346 291 S CA -0.347 57.857 58.200 0.006 0.000 1.018 291 S CB 0.491 63.696 63.200 0.008 0.000 0.899 291 S HN 0.348 nan 8.310 nan 0.000 0.542 292 V N 2.753 122.692 119.914 0.042 0.000 2.515 292 V HA -0.132 3.988 4.120 0.000 0.000 0.250 292 V C 2.248 178.405 176.094 0.105 0.000 1.058 292 V CA 2.714 65.060 62.300 0.077 0.000 1.064 292 V CB -1.536 30.309 31.823 0.038 0.000 0.675 292 V HN 1.118 nan 8.190 nan 0.000 0.461 293 T N -0.109 114.483 114.554 0.064 0.000 2.635 293 T HA -0.253 4.097 4.350 0.000 0.000 0.267 293 T C 2.067 176.820 174.700 0.087 0.000 1.040 293 T CA 2.253 64.392 62.100 0.065 0.000 1.156 293 T CB -0.619 68.273 68.868 0.040 0.000 0.863 293 T HN 0.660 nan 8.240 nan 0.000 0.430 294 S N 1.263 117.008 115.700 0.074 0.000 2.359 294 S HA -0.118 4.352 4.470 0.000 0.000 0.224 294 S C 2.404 177.084 174.600 0.133 0.000 1.035 294 S CA 1.530 59.777 58.200 0.079 0.000 1.018 294 S CB -0.654 62.569 63.200 0.038 0.000 0.876 294 S HN 0.522 nan 8.310 nan 0.000 0.448 295 A N 1.600 124.523 122.820 0.172 0.000 1.883 295 A HA 0.166 4.486 4.320 0.000 0.000 0.217 295 A C 2.556 180.313 177.584 0.289 0.000 1.186 295 A CA 2.065 54.279 52.037 0.296 0.000 0.624 295 A CB -1.552 17.683 19.000 0.393 0.000 0.822 295 A HN 0.916 nan 8.150 nan 0.000 0.444 296 A N -0.515 122.449 122.820 0.240 0.000 1.933 296 A HA -0.018 4.302 4.320 0.000 0.000 0.218 296 A C 2.175 179.808 177.584 0.083 0.000 1.175 296 A CA 1.496 53.577 52.037 0.073 0.000 0.628 296 A CB -0.523 18.529 19.000 0.086 0.000 0.814 296 A HN 0.480 nan 8.150 nan 0.000 0.444 297 L N -1.495 119.816 121.223 0.147 0.000 2.109 297 L HA -0.111 4.229 4.340 0.000 0.000 0.207 297 L C 2.826 179.876 176.870 0.300 0.000 1.086 297 L CA 1.155 56.123 54.840 0.213 0.000 0.760 297 L CB -0.398 41.781 42.059 0.199 0.000 0.910 297 L HN 0.325 nan 8.230 nan 0.000 0.437 298 R N -1.079 119.581 120.500 0.267 0.000 2.092 298 R HA -0.218 4.123 4.340 0.000 0.000 0.231 298 R C 2.015 178.511 176.300 0.326 0.000 1.119 298 R CA 1.727 58.032 56.100 0.341 0.000 0.970 298 R CB -0.445 30.060 30.300 0.343 0.000 0.864 298 R HN 0.370 nan 8.270 nan 0.000 0.440 299 W N 1.201 122.533 121.300 0.054 0.000 2.318 299 W HA -0.265 4.395 4.660 0.000 0.000 0.313 299 W C 1.813 178.268 176.519 -0.106 0.000 1.221 299 W CA 1.520 58.827 57.345 -0.063 0.000 1.266 299 W CB -0.032 29.071 29.460 -0.595 0.000 1.150 299 W HN -0.042 nan 8.180 nan 0.000 0.496 300 M N -0.810 118.846 119.600 0.092 0.000 2.080 300 M HA -0.250 4.230 4.480 0.000 0.000 0.260 300 M C 1.870 177.954 176.300 -0.361 0.000 1.068 300 M CA 1.838 57.032 55.300 -0.176 0.000 1.109 300 M CB -2.038 30.472 32.600 -0.150 0.000 1.342 300 M HN 0.152 nan 8.290 nan 0.000 0.405 301 Y N -1.224 118.914 120.300 -0.269 0.000 2.457 301 Y HA -0.102 4.449 4.550 0.000 0.000 0.292 301 Y C 2.325 177.828 175.900 -0.661 0.000 1.125 301 Y CA 0.976 58.804 58.100 -0.452 0.000 1.254 301 Y CB -0.120 38.002 38.460 -0.563 0.000 1.012 301 Y HN 0.362 nan 8.280 nan 0.000 0.555 302 H N -3.418 115.514 119.070 -0.231 0.000 3.205 302 H HA 0.232 4.788 4.556 0.000 0.000 0.252 302 H C 0.609 175.441 175.328 -0.827 0.000 1.015 302 H CA 0.586 56.325 56.048 -0.517 0.000 1.192 302 H CB 0.691 30.068 29.762 -0.643 0.000 1.474 302 H HN 0.378 nan 8.280 nan 0.000 0.484 303 H N -0.124 118.721 119.070 -0.374 0.000 3.398 303 H HA 0.201 4.758 4.556 0.000 0.000 0.260 303 H C 0.908 175.625 175.328 -1.019 0.000 1.189 303 H CA 0.210 55.901 56.048 -0.595 0.000 1.145 303 H CB 1.150 30.556 29.762 -0.593 0.000 1.599 303 H HN 0.158 nan 8.280 nan 0.000 0.615 304 S N 0.180 115.283 115.700 -0.994 0.000 2.690 304 S HA 0.142 4.612 4.470 0.000 0.000 0.285 304 S C 1.217 175.666 174.600 -0.252 0.000 1.135 304 S CA -0.648 56.990 58.200 -0.936 0.000 1.020 304 S CB 1.704 64.365 63.200 -0.897 0.000 1.159 304 S HN 0.021 nan 8.310 nan 0.000 0.534 305 Q N -0.167 119.675 119.800 0.071 0.000 2.472 305 Q HA 0.228 4.568 4.340 0.000 0.000 0.208 305 Q C 0.095 176.132 176.000 0.063 0.000 0.958 305 Q CA 0.184 56.064 55.803 0.128 0.000 0.932 305 Q CB -0.578 28.349 28.738 0.315 0.000 1.007 305 Q HN 0.575 nan 8.270 nan 0.000 0.508 306 L N 2.038 123.309 121.223 0.081 0.000 2.499 306 L HA -0.010 4.331 4.340 0.000 0.000 0.273 306 L C 0.302 177.163 176.870 -0.015 0.000 1.195 306 L CA 0.613 55.464 54.840 0.018 0.000 0.882 306 L CB 0.070 42.154 42.059 0.040 0.000 1.133 306 L HN -0.014 nan 8.230 nan 0.000 0.483 307 Q N 1.508 121.321 119.800 0.022 0.000 2.310 307 Q HA 0.234 4.574 4.340 0.000 0.000 0.270 307 Q C 0.908 176.963 176.000 0.090 0.000 1.025 307 Q CA -0.311 55.535 55.803 0.072 0.000 0.772 307 Q CB 2.113 30.960 28.738 0.181 0.000 1.253 307 Q HN 0.822 nan 8.270 nan 0.000 0.450 308 G N 1.613 110.446 108.800 0.055 0.000 2.432 308 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 308 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 308 G C 1.244 176.169 174.900 0.042 0.000 1.135 308 G CA 1.020 46.154 45.100 0.057 0.000 0.767 308 G HN 0.691 nan 8.290 nan 0.000 0.550 309 A N -0.000 122.825 122.820 0.009 0.000 2.024 309 A HA -0.109 4.211 4.320 0.000 0.000 0.220 309 A C 1.946 179.425 177.584 -0.174 0.000 1.164 309 A CA 1.400 53.387 52.037 -0.083 0.000 0.643 309 A CB -0.516 18.407 19.000 -0.127 0.000 0.806 309 A HN 0.530 nan 8.150 nan 0.000 0.451 310 H N -1.635 117.439 119.070 0.008 0.000 2.529 310 H HA 0.255 4.811 4.556 0.000 0.000 0.277 310 H C 1.589 176.941 175.328 0.040 0.000 1.004 310 H CA 0.520 56.573 56.048 0.009 0.000 1.167 310 H CB 0.142 29.892 29.762 -0.019 0.000 1.445 310 H HN 0.630 nan 8.280 nan 0.000 0.554 311 G N 1.807 110.691 108.800 0.141 0.000 2.153 311 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 311 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 311 G C -0.215 174.830 174.900 0.241 0.000 0.994 311 G CA 0.261 45.460 45.100 0.164 0.000 0.698 311 G HN 0.317 nan 8.290 nan 0.000 0.521 312 D N 0.589 121.116 120.400 0.210 0.000 2.400 312 D HA 0.586 5.226 4.640 0.000 0.000 0.238 312 D C 0.671 177.084 176.300 0.188 0.000 1.157 312 D CA 1.323 55.471 54.000 0.247 0.000 0.889 312 D CB 1.292 42.184 40.800 0.153 0.000 1.199 312 D HN 0.989 nan 8.370 nan 0.000 0.436 313 A N 0.791 123.726 122.820 0.191 0.000 2.556 313 A HA 0.581 4.901 4.320 0.000 0.000 0.294 313 A C -1.091 176.446 177.584 -0.079 0.000 1.091 313 A CA -0.713 51.276 52.037 -0.080 0.000 0.704 313 A CB 1.457 20.151 19.000 -0.509 0.000 1.300 313 A HN 0.276 nan 8.150 nan 0.000 0.406 314 V N 1.735 121.539 119.914 -0.183 0.000 2.427 314 V HA 0.356 4.477 4.120 0.000 0.000 0.286 314 V C -0.270 175.781 176.094 -0.072 0.000 1.034 314 V CA -0.187 62.029 62.300 -0.141 0.000 0.893 314 V CB 1.322 32.941 31.823 -0.340 0.000 0.982 314 V HN 0.639 nan 8.190 nan 0.000 0.452 315 I N 5.960 126.521 120.570 -0.015 0.000 2.291 315 I HA 0.279 4.450 4.170 0.000 0.000 0.292 315 I C -0.042 176.080 176.117 0.009 0.000 1.064 315 I CA -0.177 61.112 61.300 -0.018 0.000 1.269 315 I CB 0.619 38.634 38.000 0.025 0.000 1.418 315 I HN 0.376 nan 8.210 nan 0.000 0.485 316 L N 5.848 127.061 121.223 -0.017 0.000 2.416 316 L HA 0.378 4.718 4.340 0.000 0.000 0.272 316 L C 0.933 177.777 176.870 -0.042 0.000 1.161 316 L CA -0.077 54.762 54.840 -0.001 0.000 0.845 316 L CB 0.463 42.527 42.059 0.008 0.000 1.119 316 L HN 0.645 nan 8.230 nan 0.000 0.464 317 G N 4.375 113.164 108.800 -0.018 0.000 2.454 317 G HA2 0.792 4.752 3.960 0.000 0.000 0.329 317 G HA3 0.792 4.752 3.960 0.000 0.000 0.329 317 G C -0.796 174.078 174.900 -0.044 0.000 1.177 317 G CA -0.488 44.583 45.100 -0.048 0.000 0.951 317 G HN 0.474 nan 8.290 nan 0.000 0.485 318 M N 0.065 119.624 119.600 -0.068 0.000 2.605 318 M HA 0.433 4.913 4.480 0.000 0.000 0.281 318 M C -0.607 175.650 176.300 -0.070 0.000 1.166 318 M CA -0.690 54.580 55.300 -0.051 0.000 0.875 318 M CB 1.140 33.717 32.600 -0.038 0.000 1.732 318 M HN 0.809 nan 8.290 nan 0.000 0.504 319 S N 0.113 115.783 115.700 -0.051 0.000 2.603 319 S HA 0.478 4.948 4.470 0.000 0.000 0.232 319 S C 0.121 174.701 174.600 -0.032 0.000 1.016 319 S CA 0.511 58.679 58.200 -0.054 0.000 0.976 319 S CB -0.256 62.913 63.200 -0.051 0.000 0.921 319 S HN 1.407 nan 8.310 nan 0.000 0.516 320 S N 0.002 115.688 115.700 -0.023 0.000 2.625 320 S HA 0.596 5.066 4.470 0.000 0.000 0.271 320 S C 0.171 174.767 174.600 -0.007 0.000 1.161 320 S CA -0.690 57.502 58.200 -0.013 0.000 0.820 320 S CB 0.893 64.091 63.200 -0.004 0.000 1.137 320 S HN 0.163 nan 8.310 nan 0.000 0.470 321 L N 1.313 122.536 121.223 -0.001 0.000 2.093 321 L HA 0.144 4.484 4.340 0.000 0.000 0.208 321 L C 2.465 179.342 176.870 0.013 0.000 1.085 321 L CA 2.263 57.108 54.840 0.008 0.000 0.755 321 L CB -0.760 41.306 42.059 0.011 0.000 0.904 321 L HN 0.993 nan 8.230 nan 0.000 0.435 322 E N -1.045 119.160 120.200 0.009 0.000 2.072 322 E HA -0.254 4.096 4.350 0.000 0.000 0.191 322 E C 2.053 178.659 176.600 0.011 0.000 0.985 322 E CA 1.236 57.642 56.400 0.010 0.000 0.801 322 E CB -0.050 29.654 29.700 0.007 0.000 0.750 322 E HN 0.674 nan 8.360 nan 0.000 0.452 323 Q N 0.209 120.014 119.800 0.008 0.000 2.061 323 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 323 Q C 2.413 178.422 176.000 0.015 0.000 0.984 323 Q CA 1.407 57.216 55.803 0.009 0.000 0.846 323 Q CB -0.201 28.539 28.738 0.003 0.000 0.902 323 Q HN 0.258 nan 8.270 nan 0.000 0.421 324 L N 1.221 122.453 121.223 0.014 0.000 2.046 324 L HA -0.190 4.150 4.340 0.000 0.000 0.208 324 L C 1.831 178.726 176.870 0.042 0.000 1.077 324 L CA 1.874 56.730 54.840 0.027 0.000 0.747 324 L CB -0.292 41.783 42.059 0.027 0.000 0.896 324 L HN 0.140 nan 8.230 nan 0.000 0.432 325 E N -1.033 119.189 120.200 0.036 0.000 2.106 325 E HA -0.278 4.072 4.350 0.000 0.000 0.192 325 E C 2.119 178.736 176.600 0.028 0.000 0.984 325 E CA 1.192 57.614 56.400 0.037 0.000 0.806 325 E CB -0.142 29.575 29.700 0.029 0.000 0.750 325 E HN 0.652 nan 8.360 nan 0.000 0.458 326 Q N 0.789 120.602 119.800 0.022 0.000 2.061 326 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 326 Q C 1.682 177.696 176.000 0.022 0.000 0.984 326 Q CA 1.557 57.371 55.803 0.018 0.000 0.846 326 Q CB 0.082 28.828 28.738 0.015 0.000 0.902 326 Q HN 0.162 nan 8.270 nan 0.000 0.421 327 N N 0.439 119.157 118.700 0.029 0.000 2.142 327 N HA -0.114 4.626 4.740 0.000 0.000 0.186 327 N C 1.857 177.384 175.510 0.028 0.000 1.023 327 N CA 0.983 54.055 53.050 0.037 0.000 0.852 327 N CB -0.304 38.211 38.487 0.046 0.000 0.998 327 N HN 0.278 nan 8.380 nan 0.000 0.424 328 L N 0.668 121.914 121.223 0.038 0.000 2.046 328 L HA -0.129 4.211 4.340 0.000 0.000 0.208 328 L C 2.381 179.255 176.870 0.006 0.000 1.077 328 L CA 1.163 56.026 54.840 0.038 0.000 0.747 328 L CB -0.525 41.582 42.059 0.080 0.000 0.896 328 L HN 0.126 nan 8.230 nan 0.000 0.432 329 A N 0.057 122.882 122.820 0.007 0.000 1.908 329 A HA -0.202 4.119 4.320 0.000 0.000 0.218 329 A C 2.522 180.095 177.584 -0.019 0.000 1.181 329 A CA 1.826 53.861 52.037 -0.004 0.000 0.627 329 A CB -0.715 18.286 19.000 0.001 0.000 0.818 329 A HN 0.413 nan 8.150 nan 0.000 0.445 330 A N -0.295 122.517 122.820 -0.014 0.000 1.969 330 A HA -0.082 4.238 4.320 0.000 0.000 0.218 330 A C 2.397 179.937 177.584 -0.073 0.000 1.169 330 A CA 2.389 54.420 52.037 -0.010 0.000 0.635 330 A CB -1.390 17.625 19.000 0.026 0.000 0.810 330 A HN 0.828 nan 8.150 nan 0.000 0.445 331 T N -1.575 112.874 114.554 -0.175 0.000 2.881 331 T HA -0.114 4.236 4.350 0.000 0.000 0.270 331 T C 1.244 175.747 174.700 -0.329 0.000 1.068 331 T CA 1.466 63.266 62.100 -0.500 0.000 1.131 331 T CB -0.341 68.187 68.868 -0.567 0.000 0.871 331 T HN 0.606 nan 8.240 nan 0.000 0.479 332 E N 0.947 121.068 120.200 -0.131 0.000 2.478 332 E HA 0.160 4.510 4.350 0.000 0.000 0.194 332 E C 0.449 177.046 176.600 -0.006 0.000 1.045 332 E CA 0.048 56.413 56.400 -0.058 0.000 0.868 332 E CB 0.273 29.951 29.700 -0.037 0.000 0.885 332 E HN 0.724 nan 8.360 nan 0.000 0.505 333 E N 0.766 120.972 120.200 0.009 0.000 2.371 333 E HA 0.311 4.661 4.350 0.000 0.000 0.257 333 E C 0.459 177.101 176.600 0.070 0.000 1.134 333 E CA -0.340 56.078 56.400 0.029 0.000 0.919 333 E CB 0.895 30.608 29.700 0.021 0.000 1.025 333 E HN 0.073 nan 8.360 nan 0.000 0.438 334 G N 1.074 109.848 108.800 -0.043 0.000 2.531 334 G HA2 0.316 4.276 3.960 0.000 0.000 0.281 334 G HA3 0.316 4.276 3.960 0.000 0.000 0.281 334 G C -2.318 172.313 174.900 -0.448 0.000 1.382 334 G CA -0.926 44.013 45.100 -0.269 0.000 1.045 334 G HN 0.341 nan 8.290 nan 0.000 0.533 335 P HA 0.205 nan 4.420 nan 0.000 0.273 335 P C -0.413 177.000 177.300 0.189 0.000 1.250 335 P CA -0.164 62.822 63.100 -0.190 0.000 0.793 335 P CB 0.849 32.483 31.700 -0.110 0.000 1.011 336 L N 0.435 121.948 121.223 0.484 0.000 2.375 336 L HA 0.298 4.638 4.340 0.000 0.000 0.268 336 L C 1.132 178.138 176.870 0.227 0.000 1.058 336 L CA -1.030 54.031 54.840 0.368 0.000 0.803 336 L CB 0.237 42.514 42.059 0.363 0.000 1.212 336 L HN 0.269 nan 8.230 nan 0.000 0.451 337 E N 1.901 122.220 120.200 0.199 0.000 2.452 337 E HA -0.021 4.329 4.350 0.000 0.000 0.261 337 E C -1.627 174.975 176.600 0.004 0.000 0.987 337 E CA -1.294 55.114 56.400 0.013 0.000 0.926 337 E CB 0.485 30.050 29.700 -0.225 0.000 0.934 337 E HN 0.316 nan 8.360 nan 0.000 0.452 338 P HA -0.247 nan 4.420 nan 0.000 0.218 338 P C 1.002 178.304 177.300 0.003 0.000 1.154 338 P CA 2.236 65.332 63.100 -0.006 0.000 0.872 338 P CB 0.154 31.857 31.700 0.004 0.000 0.790 339 A N -1.030 121.782 122.820 -0.014 0.000 1.969 339 A HA -0.124 4.196 4.320 0.000 0.000 0.218 339 A C 2.295 179.883 177.584 0.006 0.000 1.169 339 A CA 1.622 53.652 52.037 -0.011 0.000 0.635 339 A CB -1.500 17.475 19.000 -0.042 0.000 0.810 339 A HN 0.082 nan 8.150 nan 0.000 0.445 340 V N -0.530 119.402 119.914 0.031 0.000 2.453 340 V HA -0.170 3.950 4.120 0.000 0.000 0.247 340 V C 2.528 178.745 176.094 0.205 0.000 1.048 340 V CA 1.697 64.048 62.300 0.086 0.000 1.049 340 V CB -0.639 31.305 31.823 0.201 0.000 0.672 340 V HN 0.361 nan 8.190 nan 0.000 0.457 341 V N 0.611 120.632 119.914 0.178 0.000 2.343 341 V HA -0.257 3.863 4.120 0.000 0.000 0.247 341 V C 2.289 178.523 176.094 0.234 0.000 1.051 341 V CA 2.201 64.633 62.300 0.220 0.000 1.036 341 V CB -0.776 30.990 31.823 -0.095 0.000 0.654 341 V HN 0.553 nan 8.190 nan 0.000 0.451 342 D N 0.715 121.190 120.400 0.125 0.000 2.144 342 D HA -0.123 4.517 4.640 0.000 0.000 0.199 342 D C 2.233 178.578 176.300 0.075 0.000 0.984 342 D CA 1.614 55.675 54.000 0.101 0.000 0.834 342 D CB -0.428 40.410 40.800 0.064 0.000 0.955 342 D HN 0.457 nan 8.370 nan 0.000 0.465 343 A N 0.377 123.212 122.820 0.026 0.000 1.902 343 A HA -0.171 4.149 4.320 0.000 0.000 0.217 343 A C 2.014 179.541 177.584 -0.095 0.000 1.181 343 A CA 0.975 52.971 52.037 -0.069 0.000 0.623 343 A CB -0.952 17.946 19.000 -0.171 0.000 0.818 343 A HN 0.121 nan 8.150 nan 0.000 0.443 344 F N 0.638 120.579 119.950 -0.015 0.000 2.216 344 F HA -0.137 4.390 4.527 0.000 0.000 0.300 344 F C 2.174 177.921 175.800 -0.088 0.000 1.085 344 F CA 1.568 59.504 58.000 -0.108 0.000 1.326 344 F CB -0.421 38.450 39.000 -0.216 0.000 1.027 344 F HN 0.223 nan 8.300 nan 0.000 0.497 345 N N -0.088 118.711 118.700 0.164 0.000 2.142 345 N HA -0.138 4.602 4.740 0.000 0.000 0.186 345 N C 1.756 177.148 175.510 -0.197 0.000 1.023 345 N CA 1.077 54.144 53.050 0.027 0.000 0.852 345 N CB -0.518 38.003 38.487 0.056 0.000 0.998 345 N HN 0.347 nan 8.380 nan 0.000 0.424 346 Q N 0.209 119.983 119.800 -0.043 0.000 2.084 346 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 346 Q C 2.055 178.072 176.000 0.028 0.000 0.978 346 Q CA 1.566 57.387 55.803 0.030 0.000 0.844 346 Q CB -0.180 28.592 28.738 0.055 0.000 0.898 346 Q HN 0.409 nan 8.270 nan 0.000 0.426 347 A N 1.164 123.996 122.820 0.020 0.000 1.877 347 A HA -0.217 4.104 4.320 0.000 0.000 0.216 347 A C 1.782 179.428 177.584 0.102 0.000 1.186 347 A CA 1.266 53.331 52.037 0.047 0.000 0.620 347 A CB -1.323 17.685 19.000 0.013 0.000 0.822 347 A HN 0.762 nan 8.150 nan 0.000 0.443 348 W N 0.431 121.668 121.300 -0.105 0.000 2.335 348 W HA -0.289 4.371 4.660 0.000 0.000 0.311 348 W C 1.964 178.483 176.519 0.000 0.000 1.213 348 W CA 1.937 59.217 57.345 -0.109 0.000 1.274 348 W CB -0.570 28.788 29.460 -0.169 0.000 1.148 348 W HN 0.649 nan 8.180 nan 0.000 0.498 349 H N 0.064 118.956 119.070 -0.298 0.000 2.387 349 H HA -0.224 4.332 4.556 0.000 0.000 0.299 349 H C 2.174 177.352 175.328 -0.250 0.000 1.099 349 H CA 1.400 57.213 56.048 -0.391 0.000 1.315 349 H CB -0.241 29.427 29.762 -0.157 0.000 1.380 349 H HN 0.088 nan 8.280 nan 0.000 0.513 350 L N 0.903 122.140 121.223 0.023 0.000 2.131 350 L HA -0.116 4.224 4.340 0.000 0.000 0.210 350 L C 2.113 179.022 176.870 0.066 0.000 1.092 350 L CA 1.236 56.125 54.840 0.082 0.000 0.759 350 L CB -0.099 42.049 42.059 0.148 0.000 0.903 350 L HN 0.312 nan 8.230 nan 0.000 0.435 351 V N -5.268 114.603 119.914 -0.072 0.000 3.643 351 V HA 0.398 4.518 4.120 0.000 0.000 0.280 351 V C 2.178 178.038 176.094 -0.389 0.000 1.351 351 V CA 0.484 62.673 62.300 -0.186 0.000 1.073 351 V CB -0.658 31.075 31.823 -0.149 0.000 0.863 351 V HN 0.178 nan 8.190 nan 0.000 0.436 352 A N 2.245 124.704 122.820 -0.602 0.000 1.948 352 A HA -0.273 4.047 4.320 0.000 0.000 0.220 352 A C 2.199 179.569 177.584 -0.357 0.000 1.177 352 A CA 2.253 53.782 52.037 -0.848 0.000 0.636 352 A CB -1.180 17.120 19.000 -1.166 0.000 0.815 352 A HN 0.952 nan 8.150 nan 0.000 0.449 353 H N 0.259 119.168 119.070 -0.268 0.000 2.518 353 H HA -0.084 4.472 4.556 0.000 0.000 0.292 353 H C 0.936 176.200 175.328 -0.106 0.000 1.068 353 H CA 1.475 57.424 56.048 -0.165 0.000 1.275 353 H CB -0.267 29.387 29.762 -0.180 0.000 1.375 353 H HN 0.765 nan 8.280 nan 0.000 0.563 354 E N -0.110 119.653 120.200 -0.730 0.000 2.812 354 E HA 0.170 4.520 4.350 0.000 0.000 0.211 354 E C -0.396 176.072 176.600 -0.220 0.000 0.986 354 E CA -0.510 55.616 56.400 -0.457 0.000 1.119 354 E CB -0.650 28.702 29.700 -0.580 0.000 1.046 354 E HN 0.184 nan 8.360 nan 0.000 0.474 355 C N 3.757 122.982 119.300 -0.125 0.000 2.634 355 C HA 0.229 4.689 4.460 0.000 0.000 0.418 355 C C -1.694 173.293 174.990 -0.003 0.000 1.373 355 C CA -1.344 57.696 59.018 0.036 0.000 1.756 355 C CB -0.039 27.849 27.740 0.248 0.000 2.589 355 C HN 0.406 nan 8.230 nan 0.000 0.602 356 P HA 0.141 nan 4.420 nan 0.000 0.275 356 P C -0.748 176.493 177.300 -0.098 0.000 1.228 356 P CA -0.065 62.965 63.100 -0.117 0.000 0.786 356 P CB 0.425 31.990 31.700 -0.225 0.000 0.927 357 N N 1.334 119.890 118.700 -0.241 0.000 2.458 357 N HA -0.047 4.693 4.740 0.000 0.000 0.258 357 N C 1.055 176.373 175.510 -0.320 0.000 1.219 357 N CA 0.023 52.785 53.050 -0.480 0.000 0.902 357 N CB -0.143 37.707 38.487 -1.062 0.000 1.076 357 N HN 0.512 nan 8.380 nan 0.000 0.455 358 Y N 0.995 121.245 120.300 -0.083 0.000 2.561 358 Y HA 0.176 4.726 4.550 0.000 0.000 0.291 358 Y C 0.140 176.183 175.900 0.238 0.000 1.141 358 Y CA -0.434 57.747 58.100 0.135 0.000 1.303 358 Y CB -0.532 38.078 38.460 0.250 0.000 1.015 358 Y HN 0.337 nan 8.280 nan 0.000 0.547 359 F N -0.019 119.792 119.950 -0.233 0.000 2.556 359 F HA 0.907 5.434 4.527 0.000 0.000 0.327 359 F C -0.209 175.572 175.800 -0.032 0.000 1.059 359 F CA -2.090 55.842 58.000 -0.114 0.000 0.953 359 F CB 1.328 40.132 39.000 -0.326 0.000 1.227 359 F HN -0.306 nan 8.300 nan 0.000 0.478 360 R N 0.000 120.608 120.500 0.179 0.000 2.786 360 R HA 0.000 4.340 4.340 0.000 0.000 0.208 360 R CA 0.000 56.174 56.100 0.124 0.000 0.921 360 R CB 0.000 30.353 30.300 0.088 0.000 0.687 360 R HN 0.000 nan 8.270 nan 0.000 0.535