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 2clp_1_D DATA FIRST_RESID 38 DATA SEQUENCE RPATVLGAME MGRRMDAPTS AAVTRAFLER GHTEIDTAFV YSEGQSETIL DATA SEQUENCE GGLGLRLGGS DCRVKIDTKA IPLFGNSLKP DSLRFQLETS LKRLQCPRVD DATA SEQUENCE LFYLHMPDHS TPVEETLRAC HQLHQEGKFV ELGLSNYAAW EVAEICTLCK DATA SEQUENCE SNGWILPTVY QGMYNAITRQ VETELFPCLR HFGLRFYAFN PLAGGLLTGK DATA SEQUENCE YKYEDKDGKQ PVGRFFGNTW AEMYRNRYWK EHHFEGIALV EKALQAAYGA DATA SEQUENCE SAPSMTSATL RWMYHHSQLQ GAHGDAVILG MSSLEQLEQN LAAAEEGPLE 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 0.000 176.325 176.300 0.041 0.000 0.893 38 R CA 0.000 56.105 56.100 0.008 0.000 0.921 38 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 39 P HA 0.291 nan 4.420 nan 0.000 0.271 39 P C -0.528 176.858 177.300 0.144 0.000 1.220 39 P CA 0.119 63.260 63.100 0.069 0.000 0.768 39 P CB 1.237 32.932 31.700 -0.010 0.000 0.848 40 A N 3.475 126.350 122.820 0.091 0.000 2.409 40 A HA 0.425 4.745 4.320 0.000 0.000 0.246 40 A C 0.256 177.899 177.584 0.099 0.000 1.099 40 A CA 0.244 52.340 52.037 0.100 0.000 0.789 40 A CB -0.246 18.778 19.000 0.040 0.000 1.053 40 A HN 0.546 nan 8.150 nan 0.000 0.503 41 T N 0.523 115.133 114.554 0.092 0.000 2.841 41 T HA 0.535 4.885 4.350 0.000 0.000 0.285 41 T C -0.706 174.035 174.700 0.069 0.000 0.991 41 T CA -0.306 61.805 62.100 0.019 0.000 0.966 41 T CB 1.176 69.903 68.868 -0.234 0.000 0.962 41 T HN 0.508 nan 8.240 nan 0.000 0.438 42 V N 3.659 123.591 119.914 0.030 0.000 2.628 42 V HA 0.518 4.639 4.120 0.000 0.000 0.306 42 V C -0.397 175.644 176.094 -0.089 0.000 1.045 42 V CA -1.079 61.245 62.300 0.040 0.000 0.905 42 V CB 1.966 33.716 31.823 -0.122 0.000 0.997 42 V HN 0.710 nan 8.190 nan 0.000 0.436 43 L N 3.826 124.805 121.223 -0.406 0.000 2.278 43 L HA 0.653 4.994 4.340 0.000 0.000 0.287 43 L C 0.796 177.480 176.870 -0.310 0.000 1.072 43 L CA 0.353 54.783 54.840 -0.683 0.000 0.819 43 L CB 0.597 41.812 42.059 -1.407 0.000 1.176 43 L HN 0.787 nan 8.230 nan 0.000 0.435 44 G N 4.448 113.127 108.800 -0.202 0.000 2.396 44 G HA2 0.438 4.398 3.960 0.000 0.000 0.292 44 G HA3 0.438 4.398 3.960 0.000 0.000 0.292 44 G C 0.388 175.197 174.900 -0.152 0.000 1.106 44 G CA 0.063 45.083 45.100 -0.133 0.000 1.055 44 G HN 1.020 nan 8.290 nan 0.000 0.424 45 A N 3.501 126.251 122.820 -0.116 0.000 2.532 45 A HA 0.273 4.593 4.320 0.000 0.000 0.273 45 A C 1.610 179.115 177.584 -0.132 0.000 1.342 45 A CA -0.083 51.899 52.037 -0.092 0.000 0.929 45 A CB -0.160 18.826 19.000 -0.023 0.000 1.051 45 A HN 0.735 nan 8.150 nan 0.000 0.521 46 M N -1.044 118.360 119.600 -0.326 0.000 2.200 46 M HA -0.039 4.441 4.480 0.000 0.000 0.265 46 M C 1.522 177.618 176.300 -0.340 0.000 1.066 46 M CA 1.686 56.592 55.300 -0.656 0.000 1.127 46 M CB 0.155 32.208 32.600 -0.911 0.000 1.379 46 M HN 0.350 nan 8.290 nan 0.000 0.420 47 E N 0.171 120.240 120.200 -0.219 0.000 2.481 47 E HA 0.116 4.466 4.350 0.000 0.000 0.195 47 E C -0.176 176.377 176.600 -0.078 0.000 1.047 47 E CA 0.161 56.482 56.400 -0.132 0.000 0.867 47 E CB -0.094 29.544 29.700 -0.104 0.000 0.858 47 E HN 0.467 nan 8.360 nan 0.000 0.513 48 M N -0.339 119.219 119.600 -0.071 0.000 2.227 48 M HA 0.184 4.664 4.480 0.000 0.000 0.349 48 M C 1.052 177.340 176.300 -0.020 0.000 1.443 48 M CA 0.849 56.128 55.300 -0.036 0.000 1.110 48 M CB 0.726 33.310 32.600 -0.026 0.000 1.773 48 M HN 0.292 nan 8.290 nan 0.000 0.463 49 G N 2.473 111.264 108.800 -0.014 0.000 2.258 49 G HA2 -0.268 3.693 3.960 0.000 0.000 0.233 49 G HA3 -0.268 3.693 3.960 0.000 0.000 0.233 49 G C 0.798 175.692 174.900 -0.010 0.000 1.006 49 G CA 0.559 45.653 45.100 -0.009 0.000 0.620 49 G HN 0.664 nan 8.290 nan 0.000 0.511 50 R N -0.045 120.445 120.500 -0.016 0.000 1.921 50 R HA 0.464 4.804 4.340 0.000 0.000 0.190 50 R C 2.395 178.690 176.300 -0.009 0.000 1.595 50 R CA 0.645 56.738 56.100 -0.011 0.000 1.236 50 R CB -0.097 30.192 30.300 -0.019 0.000 1.010 50 R HN 0.184 nan 8.270 nan 0.000 0.482 51 R N -0.536 119.955 120.500 -0.016 0.000 2.173 51 R HA 0.243 4.584 4.340 0.000 0.000 0.208 51 R C 0.029 176.326 176.300 -0.005 0.000 1.035 51 R CA 0.610 56.706 56.100 -0.006 0.000 1.004 51 R CB 0.296 30.592 30.300 -0.006 0.000 0.917 51 R HN 0.241 nan 8.270 nan 0.000 0.462 52 M N 1.833 121.425 119.600 -0.012 0.000 2.205 52 M HA 0.160 4.640 4.480 0.000 0.000 0.344 52 M C -0.767 175.530 176.300 -0.005 0.000 1.085 52 M CA -1.074 54.221 55.300 -0.007 0.000 1.001 52 M CB 1.707 34.300 32.600 -0.013 0.000 1.626 52 M HN -0.001 nan 8.290 nan 0.000 0.442 53 D N 2.599 122.999 120.400 -0.000 0.000 2.393 53 D HA 0.234 4.875 4.640 0.000 0.000 0.246 53 D C 1.006 177.307 176.300 0.002 0.000 1.275 53 D CA -0.321 53.679 54.000 0.001 0.000 0.979 53 D CB 0.391 41.193 40.800 0.003 0.000 1.101 53 D HN 0.602 nan 8.370 nan 0.000 0.505 54 A N -0.041 122.781 122.820 0.003 0.000 1.865 54 A HA -0.090 4.230 4.320 0.000 0.000 0.217 54 A C -0.288 177.301 177.584 0.009 0.000 1.191 54 A CA 1.912 53.953 52.037 0.006 0.000 0.623 54 A CB -1.923 17.080 19.000 0.006 0.000 0.826 54 A HN 0.577 nan 8.150 nan 0.000 0.444 55 P HA -0.131 nan 4.420 nan 0.000 0.214 55 P C 1.518 178.826 177.300 0.014 0.000 1.163 55 P CA 2.078 65.185 63.100 0.012 0.000 0.889 55 P CB -0.365 31.341 31.700 0.011 0.000 0.790 56 T N -0.969 113.592 114.554 0.011 0.000 2.788 56 T HA -0.110 4.240 4.350 0.000 0.000 0.268 56 T C 1.967 176.674 174.700 0.012 0.000 1.044 56 T CA 1.747 63.854 62.100 0.012 0.000 1.139 56 T CB -0.853 68.020 68.868 0.009 0.000 0.867 56 T HN 0.102 nan 8.240 nan 0.000 0.454 57 S N 1.193 116.897 115.700 0.007 0.000 2.368 57 S HA 0.047 4.517 4.470 0.000 0.000 0.224 57 S C 2.599 177.207 174.600 0.014 0.000 1.029 57 S CA 0.827 59.029 58.200 0.004 0.000 0.988 57 S CB -0.487 62.712 63.200 -0.002 0.000 0.838 57 S HN 0.591 nan 8.310 nan 0.000 0.462 58 A N 1.712 124.543 122.820 0.020 0.000 1.902 58 A HA 0.086 4.406 4.320 0.000 0.000 0.217 58 A C 2.354 179.961 177.584 0.038 0.000 1.181 58 A CA 1.716 53.770 52.037 0.029 0.000 0.623 58 A CB -1.105 17.910 19.000 0.026 0.000 0.818 58 A HN 0.506 nan 8.150 nan 0.000 0.443 59 A N -0.650 122.190 122.820 0.034 0.000 1.908 59 A HA -0.037 4.283 4.320 0.000 0.000 0.218 59 A C 2.250 179.867 177.584 0.054 0.000 1.181 59 A CA 1.859 53.919 52.037 0.040 0.000 0.627 59 A CB -0.974 18.045 19.000 0.031 0.000 0.818 59 A HN 0.394 nan 8.150 nan 0.000 0.445 60 V N -0.154 119.789 119.914 0.048 0.000 2.343 60 V HA -0.220 3.900 4.120 0.000 0.000 0.247 60 V C 2.771 178.925 176.094 0.100 0.000 1.051 60 V CA 2.475 64.811 62.300 0.061 0.000 1.036 60 V CB -1.094 30.744 31.823 0.026 0.000 0.654 60 V HN 0.651 nan 8.190 nan 0.000 0.451 61 T N 0.019 114.621 114.554 0.079 0.000 2.746 61 T HA -0.201 4.150 4.350 0.000 0.000 0.267 61 T C 2.333 177.140 174.700 0.178 0.000 1.039 61 T CA 2.038 64.212 62.100 0.125 0.000 1.142 61 T CB -0.457 68.458 68.868 0.078 0.000 0.866 61 T HN 0.640 nan 8.240 nan 0.000 0.444 62 R N 1.290 121.861 120.500 0.117 0.000 2.083 62 R HA 0.218 4.559 4.340 0.000 0.000 0.237 62 R C 2.696 179.061 176.300 0.109 0.000 1.137 62 R CA 1.948 58.107 56.100 0.098 0.000 0.951 62 R CB -1.551 28.788 30.300 0.065 0.000 0.851 62 R HN 0.537 nan 8.270 nan 0.000 0.434 63 A N -0.023 122.868 122.820 0.119 0.000 1.877 63 A HA 0.007 4.328 4.320 0.000 0.000 0.216 63 A C 2.262 179.943 177.584 0.160 0.000 1.186 63 A CA 1.568 53.674 52.037 0.116 0.000 0.620 63 A CB -0.642 18.424 19.000 0.111 0.000 0.822 63 A HN 0.700 nan 8.150 nan 0.000 0.443 64 F N 0.698 120.688 119.950 0.067 0.000 2.095 64 F HA -0.164 4.363 4.527 0.000 0.000 0.298 64 F C 1.878 177.758 175.800 0.133 0.000 1.104 64 F CA 1.929 59.992 58.000 0.106 0.000 1.232 64 F CB -0.268 38.777 39.000 0.074 0.000 0.987 64 F HN 0.140 nan 8.300 nan 0.000 0.475 65 L N 0.239 121.523 121.223 0.102 0.000 2.109 65 L HA -0.079 4.261 4.340 0.000 0.000 0.207 65 L C 2.726 179.549 176.870 -0.077 0.000 1.086 65 L CA 1.346 56.169 54.840 -0.028 0.000 0.760 65 L CB -1.570 40.549 42.059 0.101 0.000 0.910 65 L HN 0.297 nan 8.230 nan 0.000 0.437 66 E N 0.382 120.568 120.200 -0.024 0.000 2.515 66 E HA -0.127 4.223 4.350 0.000 0.000 0.201 66 E C 1.900 178.452 176.600 -0.080 0.000 1.071 66 E CA 0.574 56.951 56.400 -0.037 0.000 0.880 66 E CB -0.450 29.250 29.700 -0.000 0.000 0.828 66 E HN 0.307 nan 8.360 nan 0.000 0.540 67 R N -1.174 119.246 120.500 -0.133 0.000 2.359 67 R HA 0.247 4.587 4.340 0.000 0.000 0.231 67 R C 1.526 177.564 176.300 -0.436 0.000 0.913 67 R CA 0.473 56.443 56.100 -0.217 0.000 1.075 67 R CB 0.196 30.420 30.300 -0.126 0.000 1.087 67 R HN 0.594 nan 8.270 nan 0.000 0.515 68 G N 1.077 109.666 108.800 -0.353 0.000 2.179 68 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 68 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 68 G C 0.239 174.891 174.900 -0.414 0.000 0.977 68 G CA 0.119 45.014 45.100 -0.341 0.000 0.641 68 G HN 0.396 nan 8.290 nan 0.000 0.533 69 H N -0.495 118.338 119.070 -0.396 0.000 2.597 69 H HA 0.520 5.077 4.556 0.000 0.000 0.370 69 H C 1.180 176.315 175.328 -0.322 0.000 1.281 69 H CA 0.971 56.723 56.048 -0.494 0.000 1.422 69 H CB 1.458 30.574 29.762 -1.077 0.000 1.524 69 H HN 0.177 nan 8.280 nan 0.000 0.607 70 T N -0.821 113.786 114.554 0.088 0.000 3.048 70 T HA 0.028 4.379 4.350 0.000 0.000 0.254 70 T C 0.205 175.080 174.700 0.292 0.000 0.942 70 T CA -0.056 62.145 62.100 0.168 0.000 0.931 70 T CB 0.487 69.419 68.868 0.106 0.000 1.220 70 T HN 0.599 nan 8.240 nan 0.000 0.503 71 E N 0.752 121.168 120.200 0.360 0.000 2.207 71 E HA 0.624 4.974 4.350 0.000 0.000 0.270 71 E C -1.340 175.383 176.600 0.204 0.000 0.927 71 E CA -0.695 55.861 56.400 0.259 0.000 0.799 71 E CB 1.334 31.154 29.700 0.199 0.000 1.172 71 E HN 0.379 nan 8.360 nan 0.000 0.404 72 I N 2.697 123.334 120.570 0.112 0.000 2.498 72 I HA 0.251 4.421 4.170 0.000 0.000 0.290 72 I C -1.012 175.138 176.117 0.055 0.000 1.032 72 I CA -0.871 60.426 61.300 -0.004 0.000 1.073 72 I CB 2.088 40.078 38.000 -0.017 0.000 1.251 72 I HN 0.537 nan 8.210 nan 0.000 0.426 73 D N 3.990 124.405 120.400 0.025 0.000 2.349 73 D HA 0.476 5.116 4.640 0.000 0.000 0.232 73 D C -0.530 175.830 176.300 0.100 0.000 1.071 73 D CA 0.045 54.095 54.000 0.084 0.000 0.832 73 D CB 1.459 42.299 40.800 0.068 0.000 1.086 73 D HN 0.518 nan 8.370 nan 0.000 0.504 74 T N 1.745 116.376 114.554 0.129 0.000 2.693 74 T HA 0.888 5.238 4.350 0.000 0.000 0.278 74 T C -1.666 173.032 174.700 -0.004 0.000 0.994 74 T CA -0.346 61.873 62.100 0.197 0.000 1.033 74 T CB 1.154 70.106 68.868 0.142 0.000 1.342 74 T HN 0.525 nan 8.240 nan 0.000 0.538 75 A N 0.056 122.760 122.820 -0.193 0.000 2.605 75 A HA 0.594 4.914 4.320 0.000 0.000 0.294 75 A C -0.020 177.447 177.584 -0.194 0.000 1.062 75 A CA -0.563 51.206 52.037 -0.446 0.000 0.682 75 A CB 0.398 18.633 19.000 -1.275 0.000 1.278 75 A HN 0.863 nan 8.150 nan 0.000 0.410 76 F N 1.761 121.624 119.950 -0.144 0.000 2.192 76 F HA -0.124 4.403 4.527 0.000 0.000 0.301 76 F C 1.558 177.330 175.800 -0.047 0.000 1.079 76 F CA 2.918 60.894 58.000 -0.039 0.000 1.303 76 F CB 0.252 39.269 39.000 0.028 0.000 1.024 76 F HN 0.326 nan 8.300 nan 0.000 0.494 77 V N -0.408 119.440 119.914 -0.110 0.000 3.354 77 V HA 0.022 4.143 4.120 0.000 0.000 0.258 77 V C 0.278 176.341 176.094 -0.051 0.000 1.159 77 V CA -0.035 62.187 62.300 -0.130 0.000 1.125 77 V CB -0.636 31.237 31.823 0.083 0.000 0.774 77 V HN 0.164 nan 8.190 nan 0.000 0.464 78 Y N 1.520 121.787 120.300 -0.056 0.000 2.620 78 Y HA 0.107 4.657 4.550 0.000 0.000 0.330 78 Y C 1.486 177.337 175.900 -0.081 0.000 1.186 78 Y CA 0.281 58.343 58.100 -0.063 0.000 1.467 78 Y CB 0.408 38.838 38.460 -0.051 0.000 1.262 78 Y HN 0.463 nan 8.280 nan 0.000 0.550 79 S N 0.890 116.654 115.700 0.107 0.000 3.378 79 S HA -0.315 4.156 4.470 0.000 0.000 0.365 79 S C 0.398 174.983 174.600 -0.023 0.000 0.951 79 S CA 0.675 58.893 58.200 0.029 0.000 1.274 79 S CB -2.352 60.856 63.200 0.013 0.000 0.915 79 S HN 1.364 nan 8.310 nan 0.000 0.513 80 E N -0.864 119.298 120.200 -0.062 0.000 2.604 80 E HA 0.003 4.353 4.350 0.000 0.000 0.255 80 E C 1.531 178.024 176.600 -0.179 0.000 1.164 80 E CA 1.786 58.103 56.400 -0.137 0.000 0.737 80 E CB -2.536 27.102 29.700 -0.103 0.000 1.317 80 E HN 2.807 nan 8.360 nan 0.000 0.417 81 G N -3.908 104.783 108.800 -0.182 0.000 2.194 81 G HA2 0.019 3.979 3.960 0.000 0.000 0.236 81 G HA3 0.019 3.979 3.960 0.000 0.000 0.236 81 G C 1.362 176.217 174.900 -0.076 0.000 0.987 81 G CA 1.482 46.474 45.100 -0.180 0.000 0.635 81 G HN 2.099 nan 8.290 nan 0.000 0.520 82 Q N 0.224 119.995 119.800 -0.047 0.000 2.224 82 Q HA 0.259 4.599 4.340 0.000 0.000 0.203 82 Q C 2.729 178.728 176.000 -0.001 0.000 0.970 82 Q CA 2.457 58.247 55.803 -0.021 0.000 0.865 82 Q CB -0.643 28.084 28.738 -0.018 0.000 0.922 82 Q HN 1.404 nan 8.270 nan 0.000 0.445 83 S N 0.287 115.997 115.700 0.016 0.000 2.344 83 S HA -0.225 4.245 4.470 0.000 0.000 0.217 83 S C 1.970 176.593 174.600 0.037 0.000 1.033 83 S CA 1.665 59.888 58.200 0.039 0.000 1.017 83 S CB -0.279 62.982 63.200 0.102 0.000 0.941 83 S HN 0.771 nan 8.310 nan 0.000 0.430 84 E N -0.186 120.037 120.200 0.038 0.000 2.118 84 E HA -0.121 4.229 4.350 0.000 0.000 0.195 84 E C 2.153 178.771 176.600 0.030 0.000 0.992 84 E CA 1.727 58.151 56.400 0.040 0.000 0.804 84 E CB -0.331 29.394 29.700 0.042 0.000 0.741 84 E HN 0.598 nan 8.360 nan 0.000 0.458 85 T N 1.072 115.635 114.554 0.015 0.000 2.821 85 T HA -0.078 4.272 4.350 0.000 0.000 0.267 85 T C 1.971 176.680 174.700 0.015 0.000 1.046 85 T CA 0.660 62.768 62.100 0.013 0.000 1.139 85 T CB -0.110 68.759 68.868 0.002 0.000 0.871 85 T HN 0.103 nan 8.240 nan 0.000 0.454 86 I N 0.910 121.488 120.570 0.014 0.000 2.099 86 I HA -0.163 4.007 4.170 0.000 0.000 0.239 86 I C 2.325 178.454 176.117 0.020 0.000 1.066 86 I CA 1.383 62.691 61.300 0.014 0.000 1.324 86 I CB -0.407 37.599 38.000 0.010 0.000 1.037 86 I HN 0.186 nan 8.210 nan 0.000 0.401 87 L N 0.342 121.580 121.223 0.024 0.000 2.042 87 L HA -0.178 4.162 4.340 0.000 0.000 0.210 87 L C 2.622 179.512 176.870 0.034 0.000 1.076 87 L CA 1.603 56.461 54.840 0.030 0.000 0.749 87 L CB -1.227 40.853 42.059 0.035 0.000 0.893 87 L HN 0.361 nan 8.230 nan 0.000 0.432 88 G N -0.554 108.266 108.800 0.033 0.000 2.470 88 G HA2 -0.153 3.808 3.960 0.000 0.000 0.220 88 G HA3 -0.153 3.808 3.960 0.000 0.000 0.220 88 G C 1.326 176.242 174.900 0.027 0.000 1.121 88 G CA 0.678 45.797 45.100 0.032 0.000 0.766 88 G HN 0.508 nan 8.290 nan 0.000 0.553 89 G N -0.108 108.706 108.800 0.024 0.000 3.434 89 G HA2 0.336 4.296 3.960 0.000 0.000 0.258 89 G HA3 0.336 4.296 3.960 0.000 0.000 0.258 89 G C 1.026 175.939 174.900 0.022 0.000 1.128 89 G CA -0.370 44.743 45.100 0.021 0.000 0.792 89 G HN 0.375 nan 8.290 nan 0.000 0.539 90 L N 0.411 121.650 121.223 0.027 0.000 2.611 90 L HA 0.244 4.584 4.340 0.000 0.000 0.229 90 L C 1.787 178.675 176.870 0.031 0.000 1.137 90 L CA 0.197 55.055 54.840 0.030 0.000 0.901 90 L CB 0.144 42.224 42.059 0.035 0.000 1.098 90 L HN 0.273 nan 8.230 nan 0.000 0.456 91 G N 1.026 109.842 108.800 0.028 0.000 2.305 91 G HA2 -0.290 3.670 3.960 0.000 0.000 0.287 91 G HA3 -0.290 3.670 3.960 0.000 0.000 0.287 91 G C 0.616 175.534 174.900 0.031 0.000 1.036 91 G CA 0.224 45.340 45.100 0.027 0.000 0.887 91 G HN 0.412 nan 8.290 nan 0.000 0.505 92 L N -0.891 120.354 121.223 0.036 0.000 2.612 92 L HA 0.295 4.635 4.340 0.000 0.000 0.230 92 L C 2.215 179.108 176.870 0.039 0.000 1.140 92 L CA 0.389 55.254 54.840 0.042 0.000 0.896 92 L CB -0.413 41.678 42.059 0.054 0.000 1.065 92 L HN 0.768 nan 8.230 nan 0.000 0.447 93 R N -0.215 120.305 120.500 0.032 0.000 3.301 93 R HA -0.163 4.178 4.340 0.000 0.000 0.249 93 R C 0.095 176.414 176.300 0.032 0.000 0.964 93 R CA 1.109 57.226 56.100 0.028 0.000 0.653 93 R CB -3.551 26.763 30.300 0.024 0.000 1.043 93 R HN 0.138 nan 8.270 nan 0.000 0.454 94 L N -0.430 120.815 121.223 0.037 0.000 2.499 94 L HA 0.521 4.861 4.340 0.000 0.000 0.281 94 L C 2.592 179.484 176.870 0.038 0.000 1.234 94 L CA 1.276 56.143 54.840 0.044 0.000 0.839 94 L CB 0.299 42.388 42.059 0.050 0.000 1.104 94 L HN 2.123 nan 8.230 nan 0.000 0.500 95 G N 0.390 109.216 108.800 0.043 0.000 2.257 95 G HA2 -0.226 3.734 3.960 0.000 0.000 0.267 95 G HA3 -0.226 3.734 3.960 0.000 0.000 0.267 95 G C 0.671 175.585 174.900 0.023 0.000 0.984 95 G CA 0.423 45.544 45.100 0.035 0.000 0.626 95 G HN 1.442 nan 8.290 nan 0.000 0.540 96 G N -1.168 107.645 108.800 0.022 0.000 2.616 96 G HA2 0.663 4.623 3.960 0.000 0.000 0.268 96 G HA3 0.663 4.623 3.960 0.000 0.000 0.268 96 G C 1.246 176.155 174.900 0.017 0.000 1.213 96 G CA 0.850 45.959 45.100 0.015 0.000 0.926 96 G HN 1.241 nan 8.290 nan 0.000 0.523 97 S N -1.122 114.584 115.700 0.011 0.000 2.377 97 S HA 0.215 4.685 4.470 0.000 0.000 0.223 97 S C 1.548 176.157 174.600 0.015 0.000 1.030 97 S CA 1.463 59.670 58.200 0.012 0.000 0.970 97 S CB -0.619 62.584 63.200 0.005 0.000 0.830 97 S HN 1.048 nan 8.310 nan 0.000 0.473 98 D N 0.472 120.880 120.400 0.013 0.000 2.671 98 D HA 0.448 5.088 4.640 0.000 0.000 0.228 98 D C -0.330 175.982 176.300 0.021 0.000 1.102 98 D CA 0.186 54.195 54.000 0.015 0.000 1.044 98 D CB -0.915 39.892 40.800 0.012 0.000 1.113 98 D HN 0.606 nan 8.370 nan 0.000 0.480 99 C N 0.412 119.727 119.300 0.025 0.000 2.817 99 C HA 0.729 5.189 4.460 0.000 0.000 0.385 99 C C 1.438 176.452 174.990 0.039 0.000 1.050 99 C CA 0.290 59.328 59.018 0.034 0.000 1.245 99 C CB 0.558 28.321 27.740 0.037 0.000 1.706 99 C HN 0.729 nan 8.230 nan 0.000 0.488 100 R N 3.066 123.592 120.500 0.042 0.000 2.127 100 R HA 0.545 4.886 4.340 0.000 0.000 0.217 100 R C 0.925 177.264 176.300 0.065 0.000 1.074 100 R CA 1.738 57.866 56.100 0.045 0.000 0.991 100 R CB -1.043 29.279 30.300 0.036 0.000 0.895 100 R HN 1.914 nan 8.270 nan 0.000 0.450 101 V N 1.450 121.410 119.914 0.078 0.000 2.583 101 V HA 0.498 4.618 4.120 0.000 0.000 0.287 101 V C 0.133 176.290 176.094 0.104 0.000 1.051 101 V CA -0.737 61.626 62.300 0.106 0.000 1.010 101 V CB 1.209 33.101 31.823 0.115 0.000 0.988 101 V HN 0.253 nan 8.190 nan 0.000 0.478 102 K N 4.855 125.331 120.400 0.125 0.000 2.159 102 K HA 0.776 5.096 4.320 0.000 0.000 0.266 102 K C -0.841 175.836 176.600 0.129 0.000 0.975 102 K CA -0.500 55.860 56.287 0.122 0.000 0.865 102 K CB 1.849 34.428 32.500 0.132 0.000 1.087 102 K HN 0.858 nan 8.250 nan 0.000 0.446 103 I N 1.844 122.485 120.570 0.118 0.000 2.509 103 I HA 0.446 4.616 4.170 0.000 0.000 0.293 103 I C -1.320 174.875 176.117 0.131 0.000 1.020 103 I CA -0.821 60.549 61.300 0.116 0.000 1.088 103 I CB 1.891 39.950 38.000 0.097 0.000 1.267 103 I HN 0.611 nan 8.210 nan 0.000 0.430 104 D N 4.707 125.197 120.400 0.150 0.000 2.505 104 D HA 0.596 5.236 4.640 0.000 0.000 0.249 104 D C -0.524 175.884 176.300 0.179 0.000 1.082 104 D CA -0.171 53.942 54.000 0.188 0.000 0.839 104 D CB 2.047 43.027 40.800 0.300 0.000 1.317 104 D HN 0.502 nan 8.370 nan 0.000 0.497 105 T N 0.429 115.100 114.554 0.195 0.000 2.804 105 T HA 0.712 5.062 4.350 0.000 0.000 0.290 105 T C -1.481 173.306 174.700 0.146 0.000 1.099 105 T CA -0.679 61.516 62.100 0.159 0.000 1.011 105 T CB 1.225 70.201 68.868 0.179 0.000 1.291 105 T HN 0.291 nan 8.240 nan 0.000 0.523 106 K N 0.294 120.715 120.400 0.034 0.000 2.512 106 K HA 0.798 5.118 4.320 0.000 0.000 0.263 106 K C -1.523 175.075 176.600 -0.004 0.000 0.966 106 K CA -1.186 55.019 56.287 -0.136 0.000 0.851 106 K CB 2.233 34.509 32.500 -0.373 0.000 1.395 106 K HN 0.627 nan 8.250 nan 0.000 0.440 107 A N 2.208 124.944 122.820 -0.140 0.000 2.331 107 A HA 0.727 5.047 4.320 0.000 0.000 0.320 107 A C -0.340 177.232 177.584 -0.020 0.000 1.138 107 A CA -0.888 51.123 52.037 -0.043 0.000 0.790 107 A CB 0.375 19.368 19.000 -0.012 0.000 1.206 107 A HN 0.768 nan 8.150 nan 0.000 0.470 108 I N 0.157 120.733 120.570 0.011 0.000 2.750 108 I HA 0.727 4.897 4.170 0.000 0.000 0.308 108 I C -2.412 173.665 176.117 -0.066 0.000 1.016 108 I CA -2.791 58.485 61.300 -0.040 0.000 1.098 108 I CB 2.764 40.703 38.000 -0.102 0.000 1.279 108 I HN 0.330 nan 8.210 nan 0.000 0.454 109 P HA 0.378 nan 4.420 nan 0.000 0.257 109 P C -0.529 176.652 177.300 -0.199 0.000 1.737 109 P CA -0.014 63.010 63.100 -0.127 0.000 1.130 109 P CB 0.338 31.954 31.700 -0.140 0.000 1.572 110 L N -0.456 120.587 121.223 -0.300 0.000 2.365 110 L HA 0.480 4.820 4.340 0.000 0.000 0.267 110 L C 0.878 177.447 176.870 -0.502 0.000 1.033 110 L CA -0.835 53.615 54.840 -0.651 0.000 0.802 110 L CB 0.215 41.492 42.059 -1.304 0.000 1.267 110 L HN 0.025 nan 8.230 nan 0.000 0.457 111 F N -0.630 119.337 119.950 0.028 0.000 2.183 111 F HA -0.302 4.225 4.527 0.000 0.000 0.318 111 F C 1.637 177.448 175.800 0.019 0.000 0.130 111 F CA 0.734 58.753 58.000 0.033 0.000 0.912 111 F CB -1.621 37.414 39.000 0.059 0.000 4.135 111 F HN 0.615 nan 8.300 nan 0.000 0.137 112 G N 0.734 109.673 108.800 0.232 0.000 2.501 112 G HA2 -0.126 3.834 3.960 0.000 0.000 0.220 112 G HA3 -0.126 3.834 3.960 0.000 0.000 0.220 112 G C 0.344 175.283 174.900 0.066 0.000 1.114 112 G CA 1.000 46.163 45.100 0.104 0.000 0.757 112 G HN 0.501 nan 8.290 nan 0.000 0.559 113 N N 0.363 119.118 118.700 0.093 0.000 2.515 113 N HA 0.372 5.112 4.740 0.000 0.000 0.279 113 N C 0.008 175.517 175.510 -0.003 0.000 1.164 113 N CA 0.195 53.271 53.050 0.044 0.000 0.982 113 N CB 1.652 40.184 38.487 0.074 0.000 1.170 113 N HN 0.304 nan 8.380 nan 0.000 0.474 114 S N -0.262 115.433 115.700 -0.009 0.000 2.810 114 S HA 0.508 4.979 4.470 0.000 0.000 0.315 114 S C 0.322 174.908 174.600 -0.024 0.000 1.138 114 S CA -0.836 57.350 58.200 -0.022 0.000 0.889 114 S CB 0.952 64.149 63.200 -0.006 0.000 1.236 114 S HN 0.432 nan 8.310 nan 0.000 0.548 115 L N 0.231 121.438 121.223 -0.026 0.000 2.872 115 L HA 0.332 4.672 4.340 0.000 0.000 0.245 115 L C 0.384 177.252 176.870 -0.003 0.000 1.211 115 L CA -0.197 54.633 54.840 -0.017 0.000 1.013 115 L CB -0.302 41.743 42.059 -0.024 0.000 1.326 115 L HN 0.541 nan 8.230 nan 0.000 0.525 116 K N 0.826 121.228 120.400 0.004 0.000 2.276 116 K HA 0.081 4.401 4.320 0.000 0.000 0.259 116 K C -1.418 175.189 176.600 0.012 0.000 1.001 116 K CA -1.454 54.839 56.287 0.009 0.000 0.927 116 K CB 0.583 33.094 32.500 0.018 0.000 0.969 116 K HN -0.237 nan 8.250 nan 0.000 0.490 117 P HA -0.217 nan 4.420 nan 0.000 0.215 117 P C 0.336 177.632 177.300 -0.007 0.000 1.163 117 P CA 1.451 64.543 63.100 -0.013 0.000 0.894 117 P CB 0.204 31.888 31.700 -0.027 0.000 0.791 118 D N -1.343 119.068 120.400 0.019 0.000 2.084 118 D HA -0.134 4.506 4.640 0.000 0.000 0.194 118 D C 2.187 178.580 176.300 0.154 0.000 0.990 118 D CA 1.449 55.475 54.000 0.043 0.000 0.826 118 D CB -1.063 39.807 40.800 0.118 0.000 0.971 118 D HN 0.042 nan 8.370 nan 0.000 0.453 119 S N -0.357 115.452 115.700 0.183 0.000 2.370 119 S HA -0.117 4.353 4.470 0.000 0.000 0.226 119 S C 2.076 176.734 174.600 0.097 0.000 1.033 119 S CA 0.665 58.979 58.200 0.191 0.000 1.011 119 S CB -0.479 62.763 63.200 0.071 0.000 0.852 119 S HN 0.238 nan 8.310 nan 0.000 0.457 120 L N 1.117 122.368 121.223 0.046 0.000 2.013 120 L HA -0.184 4.157 4.340 0.000 0.000 0.212 120 L C 2.855 179.733 176.870 0.014 0.000 1.073 120 L CA 2.016 56.883 54.840 0.044 0.000 0.753 120 L CB -0.371 41.722 42.059 0.057 0.000 0.890 120 L HN 0.379 nan 8.230 nan 0.000 0.432 121 R N -0.791 119.682 120.500 -0.045 0.000 2.070 121 R HA -0.212 4.129 4.340 0.000 0.000 0.233 121 R C 2.351 178.575 176.300 -0.125 0.000 1.137 121 R CA 1.968 57.985 56.100 -0.137 0.000 0.945 121 R CB -0.543 29.615 30.300 -0.237 0.000 0.845 121 R HN 0.229 nan 8.270 nan 0.000 0.430 122 F N 1.290 121.193 119.950 -0.078 0.000 2.115 122 F HA -0.316 4.211 4.527 0.000 0.000 0.300 122 F C 2.713 178.435 175.800 -0.129 0.000 1.092 122 F CA 1.861 59.817 58.000 -0.074 0.000 1.245 122 F CB -0.151 38.811 39.000 -0.063 0.000 0.995 122 F HN 0.232 nan 8.300 nan 0.000 0.481 123 Q N -0.629 119.124 119.800 -0.079 0.000 2.079 123 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 123 Q C 2.192 178.123 176.000 -0.116 0.000 0.974 123 Q CA 1.308 56.835 55.803 -0.460 0.000 0.840 123 Q CB -0.426 27.901 28.738 -0.686 0.000 0.898 123 Q HN 0.360 nan 8.270 nan 0.000 0.430 124 L N 1.396 122.581 121.223 -0.063 0.000 2.027 124 L HA -0.143 4.197 4.340 0.000 0.000 0.206 124 L C 1.899 178.742 176.870 -0.046 0.000 1.074 124 L CA 1.834 56.613 54.840 -0.102 0.000 0.745 124 L CB -0.447 41.375 42.059 -0.395 0.000 0.898 124 L HN 0.137 nan 8.230 nan 0.000 0.433 125 E N -1.152 119.019 120.200 -0.048 0.000 2.160 125 E HA -0.215 4.135 4.350 0.000 0.000 0.195 125 E C 1.897 178.531 176.600 0.057 0.000 0.991 125 E CA 1.745 58.134 56.400 -0.018 0.000 0.810 125 E CB -0.165 29.505 29.700 -0.049 0.000 0.742 125 E HN 0.562 nan 8.360 nan 0.000 0.466 126 T N 0.416 115.047 114.554 0.129 0.000 2.770 126 T HA -0.091 4.259 4.350 0.000 0.000 0.263 126 T C 2.143 176.955 174.700 0.185 0.000 1.039 126 T CA 1.149 63.368 62.100 0.199 0.000 1.142 126 T CB -0.132 68.952 68.868 0.360 0.000 0.868 126 T HN 0.054 nan 8.240 nan 0.000 0.435 127 S N 1.589 117.421 115.700 0.221 0.000 2.374 127 S HA -0.059 4.411 4.470 0.000 0.000 0.227 127 S C 2.016 176.677 174.600 0.102 0.000 1.037 127 S CA 1.034 59.343 58.200 0.183 0.000 1.024 127 S CB -0.555 62.763 63.200 0.198 0.000 0.861 127 S HN 0.350 nan 8.310 nan 0.000 0.456 128 L N 1.382 122.645 121.223 0.066 0.000 1.994 128 L HA -0.162 4.178 4.340 0.000 0.000 0.208 128 L C 3.072 179.966 176.870 0.040 0.000 1.071 128 L CA 1.780 56.643 54.840 0.038 0.000 0.745 128 L CB -0.943 41.120 42.059 0.006 0.000 0.892 128 L HN 0.391 nan 8.230 nan 0.000 0.431 129 K N 0.517 120.945 120.400 0.046 0.000 2.152 129 K HA -0.195 4.125 4.320 0.000 0.000 0.206 129 K C 2.099 178.725 176.600 0.043 0.000 1.048 129 K CA 1.688 58.000 56.287 0.042 0.000 0.933 129 K CB -0.790 31.739 32.500 0.049 0.000 0.721 129 K HN 0.378 nan 8.250 nan 0.000 0.447 130 R N -0.483 120.050 120.500 0.054 0.000 2.062 130 R HA 0.157 4.498 4.340 0.000 0.000 0.229 130 R C 2.418 178.742 176.300 0.040 0.000 1.128 130 R CA 1.317 57.443 56.100 0.044 0.000 0.960 130 R CB -0.392 29.937 30.300 0.048 0.000 0.855 130 R HN 0.358 nan 8.270 nan 0.000 0.432 131 L N 1.370 122.622 121.223 0.048 0.000 2.551 131 L HA -0.059 4.281 4.340 0.000 0.000 0.228 131 L C 0.213 177.105 176.870 0.037 0.000 1.153 131 L CA 0.509 55.376 54.840 0.046 0.000 0.851 131 L CB -0.350 41.743 42.059 0.056 0.000 0.959 131 L HN 0.293 nan 8.230 nan 0.000 0.451 132 Q N -0.492 119.328 119.800 0.032 0.000 2.463 132 Q HA -0.231 4.109 4.340 0.000 0.000 0.299 132 Q C -0.270 175.744 176.000 0.023 0.000 1.353 132 Q CA 0.684 56.502 55.803 0.025 0.000 0.828 132 Q CB -2.301 26.451 28.738 0.023 0.000 1.157 132 Q HN 0.690 nan 8.270 nan 0.000 0.436 133 C N -3.543 115.771 119.300 0.023 0.000 3.090 133 C HA 0.723 5.183 4.460 0.000 0.000 0.305 133 C C -1.679 173.316 174.990 0.009 0.000 1.292 133 C CA -1.261 57.768 59.018 0.019 0.000 1.482 133 C CB 1.876 29.634 27.740 0.029 0.000 1.897 133 C HN 0.186 nan 8.230 nan 0.000 0.469 134 P HA 0.104 nan 4.420 nan 0.000 0.230 134 P C -0.043 177.245 177.300 -0.020 0.000 1.168 134 P CA 0.932 64.023 63.100 -0.015 0.000 0.793 134 P CB 0.232 31.920 31.700 -0.020 0.000 0.851 135 R N -0.726 119.772 120.500 -0.002 0.000 2.663 135 R HA 0.523 4.864 4.340 0.000 0.000 0.267 135 R C -1.168 175.160 176.300 0.047 0.000 1.038 135 R CA -0.950 55.156 56.100 0.010 0.000 0.886 135 R CB 1.375 31.671 30.300 -0.008 0.000 1.249 135 R HN -0.181 nan 8.270 nan 0.000 0.463 136 V N -0.672 119.290 119.914 0.081 0.000 2.837 136 V HA 0.390 4.511 4.120 0.000 0.000 0.310 136 V C 0.204 176.384 176.094 0.143 0.000 1.059 136 V CA -0.483 61.883 62.300 0.110 0.000 1.004 136 V CB 1.843 33.739 31.823 0.122 0.000 1.045 136 V HN 0.916 nan 8.190 nan 0.000 0.465 137 D N 0.727 121.203 120.400 0.126 0.000 2.249 137 D HA 0.145 4.785 4.640 0.000 0.000 0.205 137 D C 0.013 176.386 176.300 0.121 0.000 0.962 137 D CA 1.147 55.221 54.000 0.123 0.000 0.860 137 D CB 0.853 41.718 40.800 0.108 0.000 0.955 137 D HN 0.396 nan 8.370 nan 0.000 0.505 138 L N 0.039 121.315 121.223 0.088 0.000 2.455 138 L HA 0.417 4.758 4.340 0.000 0.000 0.264 138 L C -2.007 174.824 176.870 -0.064 0.000 0.968 138 L CA -0.888 53.923 54.840 -0.048 0.000 0.827 138 L CB 2.337 44.301 42.059 -0.157 0.000 1.317 138 L HN -0.254 nan 8.230 nan 0.000 0.407 139 F N 4.990 124.664 119.950 -0.460 0.000 2.500 139 F HA 0.566 5.093 4.527 0.000 0.000 0.349 139 F C -1.503 173.971 175.800 -0.542 0.000 1.127 139 F CA -0.640 57.048 58.000 -0.520 0.000 0.998 139 F CB 0.779 39.236 39.000 -0.904 0.000 1.237 139 F HN 0.415 nan 8.300 nan 0.000 0.439 140 Y N 5.072 124.922 120.300 -0.750 0.000 2.320 140 Y HA 0.466 5.016 4.550 0.000 0.000 0.324 140 Y C 0.080 175.461 175.900 -0.866 0.000 1.190 140 Y CA -0.779 56.904 58.100 -0.695 0.000 1.215 140 Y CB 1.111 39.274 38.460 -0.495 0.000 1.221 140 Y HN 0.339 nan 8.280 nan 0.000 0.486 141 L N 3.409 124.390 121.223 -0.403 0.000 2.295 141 L HA 0.157 4.497 4.340 0.000 0.000 0.288 141 L C 1.188 178.041 176.870 -0.029 0.000 1.079 141 L CA -0.059 54.645 54.840 -0.227 0.000 0.830 141 L CB 0.229 42.219 42.059 -0.116 0.000 1.200 141 L HN 0.877 nan 8.230 nan 0.000 0.438 142 H N 3.760 122.729 119.070 -0.169 0.000 2.387 142 H HA 0.016 4.572 4.556 0.000 0.000 0.299 142 H C 0.280 175.513 175.328 -0.157 0.000 1.099 142 H CA 1.287 57.218 56.048 -0.194 0.000 1.315 142 H CB 0.378 30.015 29.762 -0.208 0.000 1.380 142 H HN 0.498 nan 8.280 nan 0.000 0.513 143 M N -1.330 118.277 119.600 0.011 0.000 2.603 143 M HA 0.280 4.761 4.480 0.000 0.000 0.275 143 M C -2.640 173.397 176.300 -0.437 0.000 1.226 143 M CA -2.034 53.139 55.300 -0.212 0.000 0.870 143 M CB 2.808 35.264 32.600 -0.239 0.000 1.716 143 M HN -0.211 nan 8.290 nan 0.000 0.482 144 P HA 0.046 nan 4.420 nan 0.000 0.268 144 P C -1.177 175.739 177.300 -0.640 0.000 1.204 144 P CA 0.183 62.684 63.100 -0.999 0.000 0.768 144 P CB 0.348 31.329 31.700 -1.198 0.000 0.842 145 D N 1.863 122.019 120.400 -0.407 0.000 2.499 145 D HA 0.045 4.686 4.640 0.000 0.000 0.225 145 D C 0.709 176.892 176.300 -0.196 0.000 1.124 145 D CA -0.279 53.570 54.000 -0.252 0.000 0.938 145 D CB -0.214 40.517 40.800 -0.116 0.000 1.014 145 D HN 0.332 nan 8.370 nan 0.000 0.517 146 H N 0.895 119.927 119.070 -0.063 0.000 2.560 146 H HA -0.059 4.497 4.556 0.000 0.000 0.283 146 H C 1.548 176.872 175.328 -0.007 0.000 1.028 146 H CA 0.997 57.028 56.048 -0.029 0.000 1.221 146 H CB 0.130 29.876 29.762 -0.026 0.000 1.363 146 H HN 0.358 nan 8.280 nan 0.000 0.594 147 S N -0.817 114.924 115.700 0.069 0.000 2.540 147 S HA 0.089 4.559 4.470 0.000 0.000 0.218 147 S C 0.653 175.274 174.600 0.035 0.000 0.977 147 S CA -0.414 57.815 58.200 0.049 0.000 0.918 147 S CB 0.425 63.642 63.200 0.028 0.000 0.806 147 S HN 0.028 nan 8.310 nan 0.000 0.496 148 T N 4.374 118.945 114.554 0.027 0.000 2.840 148 T HA 0.522 4.872 4.350 0.000 0.000 0.287 148 T C -3.066 171.658 174.700 0.040 0.000 0.991 148 T CA -1.315 60.800 62.100 0.025 0.000 0.964 148 T CB 1.662 70.535 68.868 0.008 0.000 0.954 148 T HN 0.010 nan 8.240 nan 0.000 0.438 149 P HA 0.048 nan 4.420 nan 0.000 0.262 149 P C 1.084 178.422 177.300 0.062 0.000 1.182 149 P CA -0.145 62.994 63.100 0.065 0.000 0.761 149 P CB 0.626 32.364 31.700 0.065 0.000 0.795 150 V N 3.664 123.625 119.914 0.077 0.000 2.594 150 V HA -0.231 3.889 4.120 0.000 0.000 0.253 150 V C 1.953 178.093 176.094 0.077 0.000 1.069 150 V CA 1.842 64.186 62.300 0.072 0.000 1.082 150 V CB -0.711 31.163 31.823 0.084 0.000 0.680 150 V HN 0.564 nan 8.190 nan 0.000 0.469 151 E N -0.266 120.003 120.200 0.115 0.000 2.049 151 E HA -0.299 4.051 4.350 0.000 0.000 0.198 151 E C 2.165 178.797 176.600 0.054 0.000 1.007 151 E CA 2.034 58.540 56.400 0.176 0.000 0.809 151 E CB -0.144 29.675 29.700 0.198 0.000 0.749 151 E HN 0.733 nan 8.360 nan 0.000 0.450 152 E N -0.292 119.924 120.200 0.028 0.000 2.058 152 E HA -0.176 4.174 4.350 0.000 0.000 0.194 152 E C 2.176 178.727 176.600 -0.082 0.000 0.997 152 E CA 1.692 58.077 56.400 -0.024 0.000 0.801 152 E CB -0.096 29.606 29.700 0.004 0.000 0.746 152 E HN 0.220 nan 8.360 nan 0.000 0.450 153 T N 1.642 116.165 114.554 -0.051 0.000 2.674 153 T HA -0.150 4.200 4.350 0.000 0.000 0.265 153 T C 2.024 176.652 174.700 -0.119 0.000 1.039 153 T CA 0.978 63.044 62.100 -0.058 0.000 1.150 153 T CB -0.293 68.562 68.868 -0.023 0.000 0.864 153 T HN 0.074 nan 8.240 nan 0.000 0.427 154 L N 0.459 121.590 121.223 -0.154 0.000 2.017 154 L HA -0.087 4.253 4.340 0.000 0.000 0.208 154 L C 2.886 179.393 176.870 -0.606 0.000 1.073 154 L CA 1.404 56.109 54.840 -0.225 0.000 0.745 154 L CB -0.539 41.504 42.059 -0.027 0.000 0.894 154 L HN 0.164 nan 8.230 nan 0.000 0.432 155 R N 0.362 120.239 120.500 -1.039 0.000 2.103 155 R HA -0.239 4.101 4.340 0.000 0.000 0.242 155 R C 2.282 178.291 176.300 -0.486 0.000 1.142 155 R CA 1.739 57.130 56.100 -1.181 0.000 0.960 155 R CB -0.285 29.577 30.300 -0.730 0.000 0.858 155 R HN 0.379 nan 8.270 nan 0.000 0.439 156 A N 0.088 122.743 122.820 -0.274 0.000 1.930 156 A HA -0.156 4.164 4.320 0.000 0.000 0.217 156 A C 2.469 180.030 177.584 -0.038 0.000 1.175 156 A CA 1.486 53.450 52.037 -0.121 0.000 0.627 156 A CB -0.778 18.179 19.000 -0.071 0.000 0.815 156 A HN 0.601 nan 8.150 nan 0.000 0.443 157 C N -1.776 117.520 119.300 -0.005 0.000 2.429 157 C HA -0.078 4.382 4.460 0.000 0.000 0.277 157 C C 2.605 177.736 174.990 0.235 0.000 1.262 157 C CA 1.275 60.411 59.018 0.197 0.000 1.733 157 C CB -1.477 26.369 27.740 0.177 0.000 2.010 157 C HN 0.823 nan 8.230 nan 0.000 0.483 158 H N 0.727 119.755 119.070 -0.069 0.000 2.290 158 H HA -0.176 4.380 4.556 0.000 0.000 0.298 158 H C 2.281 177.586 175.328 -0.038 0.000 1.087 158 H CA 2.293 58.304 56.048 -0.061 0.000 1.291 158 H CB -0.453 29.146 29.762 -0.271 0.000 1.369 158 H HN 0.485 nan 8.280 nan 0.000 0.492 159 Q N -0.337 119.401 119.800 -0.103 0.000 2.135 159 Q HA -0.137 4.204 4.340 0.000 0.000 0.204 159 Q C 2.288 178.196 176.000 -0.154 0.000 0.981 159 Q CA 1.619 57.339 55.803 -0.140 0.000 0.856 159 Q CB -0.049 28.637 28.738 -0.088 0.000 0.902 159 Q HN 0.530 nan 8.270 nan 0.000 0.425 160 L N -1.136 120.037 121.223 -0.084 0.000 2.179 160 L HA -0.146 4.195 4.340 0.000 0.000 0.208 160 L C 2.315 179.028 176.870 -0.262 0.000 1.096 160 L CA 1.032 55.820 54.840 -0.086 0.000 0.779 160 L CB -0.341 41.757 42.059 0.065 0.000 0.922 160 L HN 0.342 nan 8.230 nan 0.000 0.443 161 H N -0.163 118.597 119.070 -0.516 0.000 2.357 161 H HA -0.129 4.427 4.556 0.000 0.000 0.301 161 H C 2.275 177.286 175.328 -0.529 0.000 1.082 161 H CA 1.342 56.865 56.048 -0.875 0.000 1.342 161 H CB 0.215 29.492 29.762 -0.807 0.000 1.389 161 H HN 0.152 nan 8.280 nan 0.000 0.511 162 Q N 0.481 119.983 119.800 -0.498 0.000 2.181 162 Q HA -0.159 4.181 4.340 0.000 0.000 0.205 162 Q C 1.559 177.350 176.000 -0.349 0.000 0.980 162 Q CA 1.621 57.164 55.803 -0.433 0.000 0.862 162 Q CB -0.047 28.485 28.738 -0.342 0.000 0.905 162 Q HN 0.740 nan 8.270 nan 0.000 0.429 163 E N -0.791 119.222 120.200 -0.311 0.000 2.489 163 E HA 0.136 4.486 4.350 0.000 0.000 0.193 163 E C 0.644 177.092 176.600 -0.253 0.000 1.057 163 E CA 0.274 56.533 56.400 -0.236 0.000 0.866 163 E CB 0.259 29.850 29.700 -0.181 0.000 0.916 163 E HN 0.463 nan 8.360 nan 0.000 0.500 164 G N 2.168 110.749 108.800 -0.365 0.000 2.176 164 G HA2 -0.308 3.652 3.960 0.000 0.000 0.252 164 G HA3 -0.308 3.652 3.960 0.000 0.000 0.252 164 G C 0.863 175.620 174.900 -0.237 0.000 1.024 164 G CA 0.396 45.296 45.100 -0.335 0.000 0.755 164 G HN 0.141 nan 8.290 nan 0.000 0.507 165 K N -1.036 119.221 120.400 -0.238 0.000 2.296 165 K HA 0.222 4.542 4.320 0.000 0.000 0.200 165 K C 0.854 177.463 176.600 0.014 0.000 1.048 165 K CA 1.334 57.554 56.287 -0.112 0.000 0.966 165 K CB 0.090 32.528 32.500 -0.102 0.000 0.754 165 K HN 0.937 nan 8.250 nan 0.000 0.466 166 F N -4.377 115.516 119.950 -0.095 0.000 2.686 166 F HA 0.308 4.835 4.527 0.000 0.000 0.311 166 F C 0.548 176.408 175.800 0.100 0.000 1.128 166 F CA -1.215 56.776 58.000 -0.015 0.000 0.946 166 F CB 0.615 39.600 39.000 -0.025 0.000 1.336 166 F HN -0.383 nan 8.300 nan 0.000 0.457 167 V N -0.154 119.947 119.914 0.312 0.000 2.403 167 V HA 0.168 4.288 4.120 0.000 0.000 0.239 167 V C 0.340 176.616 176.094 0.305 0.000 1.041 167 V CA 0.977 63.412 62.300 0.225 0.000 1.051 167 V CB -0.248 31.663 31.823 0.146 0.000 0.704 167 V HN 0.769 nan 8.190 nan 0.000 0.472 168 E N 0.038 120.440 120.200 0.338 0.000 2.212 168 E HA 0.478 4.828 4.350 0.000 0.000 0.268 168 E C -1.469 175.218 176.600 0.145 0.000 0.902 168 E CA -0.756 55.755 56.400 0.185 0.000 0.779 168 E CB 2.504 32.219 29.700 0.026 0.000 1.172 168 E HN 0.112 nan 8.360 nan 0.000 0.409 169 L N 1.720 122.975 121.223 0.053 0.000 2.334 169 L HA 0.643 4.983 4.340 0.000 0.000 0.277 169 L C -0.168 176.504 176.870 -0.330 0.000 1.075 169 L CA 0.193 54.932 54.840 -0.168 0.000 0.804 169 L CB 1.384 43.426 42.059 -0.029 0.000 1.174 169 L HN 0.571 nan 8.230 nan 0.000 0.438 170 G N 4.638 113.128 108.800 -0.517 0.000 2.574 170 G HA2 0.664 4.624 3.960 0.000 0.000 0.299 170 G HA3 0.664 4.624 3.960 0.000 0.000 0.299 170 G C -1.764 172.941 174.900 -0.324 0.000 1.298 170 G CA -0.703 44.057 45.100 -0.566 0.000 0.952 170 G HN 0.648 nan 8.290 nan 0.000 0.477 171 L N 0.231 121.340 121.223 -0.190 0.000 2.341 171 L HA 0.817 5.157 4.340 0.000 0.000 0.267 171 L C -0.083 176.597 176.870 -0.317 0.000 1.009 171 L CA -0.998 53.697 54.840 -0.240 0.000 0.819 171 L CB 2.420 44.272 42.059 -0.345 0.000 1.323 171 L HN 0.571 nan 8.230 nan 0.000 0.425 172 S N 0.953 116.523 115.700 -0.217 0.000 2.546 172 S HA 0.387 4.857 4.470 0.000 0.000 0.272 172 S C -0.316 174.277 174.600 -0.012 0.000 1.140 172 S CA -0.543 57.434 58.200 -0.370 0.000 0.920 172 S CB 0.915 63.885 63.200 -0.383 0.000 1.083 172 S HN 0.795 nan 8.310 nan 0.000 0.476 173 N N 1.136 119.891 118.700 0.092 0.000 2.741 173 N HA -0.179 4.561 4.740 0.000 0.000 0.251 173 N C -1.063 174.594 175.510 0.244 0.000 1.112 173 N CA 1.080 54.300 53.050 0.283 0.000 0.750 173 N CB -1.689 36.871 38.487 0.122 0.000 1.119 173 N HN 0.666 nan 8.380 nan 0.000 0.561 174 Y N 0.700 121.156 120.300 0.259 0.000 2.301 174 Y HA 0.490 5.040 4.550 0.000 0.000 0.325 174 Y C 1.202 177.234 175.900 0.220 0.000 1.203 174 Y CA -0.308 57.886 58.100 0.157 0.000 1.255 174 Y CB 0.923 39.431 38.460 0.080 0.000 1.232 174 Y HN 0.149 nan 8.280 nan 0.000 0.501 175 A N 1.922 124.701 122.820 -0.069 0.000 2.445 175 A HA 0.421 4.741 4.320 0.000 0.000 0.242 175 A C 1.379 178.884 177.584 -0.132 0.000 1.075 175 A CA 0.151 51.963 52.037 -0.375 0.000 0.777 175 A CB -0.071 18.326 19.000 -1.007 0.000 1.013 175 A HN 1.056 nan 8.150 nan 0.000 0.493 176 A N 2.184 125.074 122.820 0.117 0.000 1.915 176 A HA -0.220 4.100 4.320 0.000 0.000 0.220 176 A C 1.911 179.538 177.584 0.071 0.000 1.198 176 A CA 2.209 54.317 52.037 0.118 0.000 0.647 176 A CB -1.051 18.062 19.000 0.187 0.000 0.825 176 A HN 1.320 nan 8.150 nan 0.000 0.456 177 W N -0.092 121.221 121.300 0.021 0.000 2.425 177 W HA -0.043 4.617 4.660 0.000 0.000 0.277 177 W C 1.265 177.796 176.519 0.020 0.000 1.231 177 W CA 0.989 58.340 57.345 0.010 0.000 1.248 177 W CB -0.867 28.586 29.460 -0.013 0.000 1.117 177 W HN 0.494 nan 8.180 nan 0.000 0.568 178 E N 1.208 121.040 120.200 -0.614 0.000 2.106 178 E HA -0.141 4.210 4.350 0.000 0.000 0.192 178 E C 2.411 178.912 176.600 -0.165 0.000 0.984 178 E CA 1.559 57.686 56.400 -0.455 0.000 0.806 178 E CB -0.186 29.221 29.700 -0.488 0.000 0.750 178 E HN 0.092 nan 8.360 nan 0.000 0.458 179 V N 1.581 121.418 119.914 -0.129 0.000 2.295 179 V HA -0.269 3.851 4.120 0.000 0.000 0.246 179 V C 2.407 178.312 176.094 -0.316 0.000 1.049 179 V CA 1.827 64.025 62.300 -0.171 0.000 1.024 179 V CB -0.806 30.971 31.823 -0.076 0.000 0.648 179 V HN 0.301 nan 8.190 nan 0.000 0.447 180 A N -0.237 122.431 122.820 -0.253 0.000 1.908 180 A HA -0.315 4.005 4.320 0.000 0.000 0.218 180 A C 2.297 179.737 177.584 -0.241 0.000 1.181 180 A CA 2.240 54.058 52.037 -0.365 0.000 0.627 180 A CB -0.567 18.469 19.000 0.060 0.000 0.818 180 A HN 0.653 nan 8.150 nan 0.000 0.445 181 E N -0.259 119.903 120.200 -0.062 0.000 2.031 181 E HA -0.189 4.161 4.350 0.000 0.000 0.193 181 E C 1.915 178.478 176.600 -0.062 0.000 0.994 181 E CA 1.429 57.829 56.400 0.001 0.000 0.800 181 E CB -0.249 29.502 29.700 0.085 0.000 0.752 181 E HN 0.656 nan 8.360 nan 0.000 0.447 182 I N 0.609 121.108 120.570 -0.118 0.000 2.163 182 I HA -0.367 3.803 4.170 0.000 0.000 0.243 182 I C 2.615 178.659 176.117 -0.121 0.000 1.085 182 I CA 0.996 62.231 61.300 -0.108 0.000 1.347 182 I CB -0.272 37.618 38.000 -0.184 0.000 1.044 182 I HN 0.373 nan 8.210 nan 0.000 0.408 183 C N 0.111 119.256 119.300 -0.258 0.000 2.429 183 C HA -0.144 4.316 4.460 0.000 0.000 0.277 183 C C 2.983 177.922 174.990 -0.086 0.000 1.262 183 C CA 1.455 60.332 59.018 -0.235 0.000 1.733 183 C CB -1.221 26.183 27.740 -0.560 0.000 2.010 183 C HN 0.519 nan 8.230 nan 0.000 0.483 184 T N 1.416 115.926 114.554 -0.075 0.000 2.821 184 T HA -0.077 4.273 4.350 0.000 0.000 0.267 184 T C 1.710 176.398 174.700 -0.019 0.000 1.046 184 T CA 1.067 63.191 62.100 0.039 0.000 1.139 184 T CB -0.256 68.663 68.868 0.085 0.000 0.871 184 T HN 0.468 nan 8.240 nan 0.000 0.454 185 L N 0.335 121.538 121.223 -0.034 0.000 2.093 185 L HA -0.091 4.250 4.340 0.000 0.000 0.208 185 L C 2.754 179.523 176.870 -0.168 0.000 1.085 185 L CA 0.854 55.652 54.840 -0.071 0.000 0.755 185 L CB -0.519 41.554 42.059 0.025 0.000 0.904 185 L HN 0.392 nan 8.230 nan 0.000 0.435 186 C N -1.003 118.262 119.300 -0.058 0.000 2.476 186 C HA -0.149 4.312 4.460 0.000 0.000 0.278 186 C C 3.040 177.942 174.990 -0.148 0.000 1.274 186 C CA 0.437 59.423 59.018 -0.052 0.000 1.713 186 C CB -0.575 27.210 27.740 0.076 0.000 2.039 186 C HN 0.372 nan 8.230 nan 0.000 0.484 187 K N 1.454 121.807 120.400 -0.079 0.000 2.001 187 K HA -0.188 4.132 4.320 0.000 0.000 0.214 187 K C 2.331 178.847 176.600 -0.141 0.000 1.050 187 K CA 2.008 58.253 56.287 -0.069 0.000 0.934 187 K CB -1.146 31.352 32.500 -0.003 0.000 0.718 187 K HN 0.867 nan 8.250 nan 0.000 0.443 188 S N 0.448 116.049 115.700 -0.166 0.000 2.453 188 S HA -0.038 4.433 4.470 0.000 0.000 0.231 188 S C 1.475 175.880 174.600 -0.324 0.000 1.005 188 S CA 1.073 59.157 58.200 -0.192 0.000 0.949 188 S CB -0.220 62.895 63.200 -0.142 0.000 0.774 188 S HN 0.370 nan 8.310 nan 0.000 0.510 189 N N 1.167 119.531 118.700 -0.561 0.000 2.236 189 N HA 0.224 4.965 4.740 0.000 0.000 0.196 189 N C 1.056 176.016 175.510 -0.915 0.000 1.114 189 N CA 0.663 53.151 53.050 -0.935 0.000 0.859 189 N CB 0.381 37.707 38.487 -1.934 0.000 0.982 189 N HN 0.625 nan 8.380 nan 0.000 0.493 190 G N 0.618 109.104 108.800 -0.523 0.000 2.283 190 G HA2 -0.232 3.728 3.960 0.000 0.000 0.280 190 G HA3 -0.232 3.728 3.960 0.000 0.000 0.280 190 G C -0.328 174.398 174.900 -0.290 0.000 1.029 190 G CA 0.033 44.952 45.100 -0.302 0.000 0.840 190 G HN 0.195 nan 8.290 nan 0.000 0.505 191 W N -0.904 120.212 121.300 -0.307 0.000 2.332 191 W HA 0.671 5.331 4.660 0.000 0.000 0.351 191 W C 0.988 177.442 176.519 -0.108 0.000 1.195 191 W CA -2.582 54.501 57.345 -0.437 0.000 1.334 191 W CB 0.230 29.521 29.460 -0.282 0.000 1.206 191 W HN 0.193 nan 8.180 nan 0.000 0.637 192 I N 2.402 123.168 120.570 0.326 0.000 2.752 192 I HA -0.081 4.089 4.170 0.000 0.000 0.289 192 I C -0.309 175.866 176.117 0.097 0.000 1.197 192 I CA -0.090 61.286 61.300 0.126 0.000 1.432 192 I CB 0.247 38.207 38.000 -0.067 0.000 1.359 192 I HN 0.038 nan 8.210 nan 0.000 0.571 193 L N 10.067 131.313 121.223 0.038 0.000 2.350 193 L HA 0.442 4.782 4.340 0.000 0.000 0.275 193 L C -1.971 174.887 176.870 -0.019 0.000 1.099 193 L CA -1.431 53.419 54.840 0.016 0.000 0.808 193 L CB 0.281 42.350 42.059 0.016 0.000 1.149 193 L HN 0.502 nan 8.230 nan 0.000 0.442 194 P HA 0.129 nan 4.420 nan 0.000 0.271 194 P C -0.060 177.196 177.300 -0.075 0.000 1.216 194 P CA -0.196 62.845 63.100 -0.099 0.000 0.776 194 P CB 0.755 32.367 31.700 -0.146 0.000 0.881 195 T N -1.693 112.801 114.554 -0.100 0.000 3.016 195 T HA 0.266 4.616 4.350 0.000 0.000 0.271 195 T C 0.258 174.888 174.700 -0.116 0.000 0.968 195 T CA -0.094 61.961 62.100 -0.076 0.000 0.891 195 T CB -0.019 68.815 68.868 -0.057 0.000 1.149 195 T HN 0.175 nan 8.240 nan 0.000 0.524 196 V N 1.480 121.279 119.914 -0.192 0.000 2.638 196 V HA 0.564 4.685 4.120 0.000 0.000 0.306 196 V C -1.672 174.339 176.094 -0.139 0.000 1.052 196 V CA -1.369 60.766 62.300 -0.275 0.000 0.885 196 V CB 2.019 33.513 31.823 -0.549 0.000 0.999 196 V HN 0.440 nan 8.190 nan 0.000 0.424 197 Y N 3.226 123.415 120.300 -0.184 0.000 2.364 197 Y HA 0.591 5.141 4.550 0.000 0.000 0.340 197 Y C 0.003 175.768 175.900 -0.224 0.000 0.975 197 Y CA -0.306 57.739 58.100 -0.092 0.000 1.089 197 Y CB 1.844 40.302 38.460 -0.004 0.000 1.192 197 Y HN 0.696 nan 8.280 nan 0.000 0.454 198 Q N 4.606 124.159 119.800 -0.412 0.000 2.348 198 Q HA 0.639 4.980 4.340 0.000 0.000 0.265 198 Q C -1.080 174.819 176.000 -0.169 0.000 0.998 198 Q CA -0.657 54.960 55.803 -0.310 0.000 0.831 198 Q CB 1.231 29.721 28.738 -0.415 0.000 1.251 198 Q HN 0.957 nan 8.270 nan 0.000 0.456 199 G N 2.914 111.643 108.800 -0.119 0.000 2.619 199 G HA2 0.400 4.360 3.960 0.000 0.000 0.296 199 G HA3 0.400 4.360 3.960 0.000 0.000 0.296 199 G C -1.275 173.459 174.900 -0.276 0.000 1.334 199 G CA -0.917 44.355 45.100 0.286 0.000 0.934 199 G HN 0.671 nan 8.290 nan 0.000 0.476 200 M N 1.993 121.297 119.600 -0.494 0.000 2.292 200 M HA 0.415 4.895 4.480 0.000 0.000 0.342 200 M C -1.687 174.632 176.300 0.031 0.000 1.538 200 M CA -0.232 54.627 55.300 -0.736 0.000 1.163 200 M CB 0.102 32.556 32.600 -0.243 0.000 1.823 200 M HN 0.502 nan 8.290 nan 0.000 0.462 201 Y N 5.886 126.129 120.300 -0.095 0.000 2.401 201 Y HA 0.485 5.036 4.550 0.000 0.000 0.330 201 Y C -1.472 174.435 175.900 0.010 0.000 1.071 201 Y CA -1.349 56.771 58.100 0.033 0.000 1.049 201 Y CB 1.217 39.806 38.460 0.215 0.000 1.239 201 Y HN 0.887 nan 8.280 nan 0.000 0.437 202 N N 1.934 120.526 118.700 -0.181 0.000 3.116 202 N HA 0.536 5.276 4.740 0.000 0.000 0.244 202 N C -0.082 175.000 175.510 -0.713 0.000 1.485 202 N CA -0.291 52.531 53.050 -0.379 0.000 0.884 202 N CB 0.593 38.954 38.487 -0.211 0.000 1.415 202 N HN 0.462 nan 8.380 nan 0.000 0.524 203 A N -0.225 121.986 122.820 -1.015 0.000 1.986 203 A HA -0.007 4.313 4.320 0.000 0.000 0.220 203 A C 1.945 178.961 177.584 -0.947 0.000 1.171 203 A CA 2.924 53.888 52.037 -1.788 0.000 0.640 203 A CB -1.329 16.532 19.000 -1.899 0.000 0.811 203 A HN 1.282 nan 8.150 nan 0.000 0.451 204 I N -1.664 118.650 120.570 -0.426 0.000 3.941 204 I HA 0.430 4.601 4.170 0.000 0.000 0.335 204 I C 0.648 176.845 176.117 0.134 0.000 1.402 204 I CA 0.929 62.192 61.300 -0.061 0.000 1.112 204 I CB -0.797 37.194 38.000 -0.016 0.000 1.043 204 I HN 0.131 nan 8.210 nan 0.000 0.395 205 T N 0.843 115.339 114.554 -0.095 0.000 3.078 205 T HA 0.486 4.836 4.350 0.000 0.000 0.328 205 T C 0.270 174.858 174.700 -0.186 0.000 0.987 205 T CA -0.359 61.772 62.100 0.051 0.000 1.049 205 T CB 0.449 69.476 68.868 0.265 0.000 1.011 205 T HN 0.569 nan 8.240 nan 0.000 0.463 206 R N 1.330 121.436 120.500 -0.658 0.000 2.668 206 R HA 0.224 4.564 4.340 0.000 0.000 0.435 206 R C 1.527 177.627 176.300 -0.334 0.000 1.059 206 R CA -0.292 55.436 56.100 -0.619 0.000 1.073 206 R CB 0.578 30.122 30.300 -1.261 0.000 1.401 206 R HN 0.492 nan 8.270 nan 0.000 0.590 207 Q N 1.316 121.112 119.800 -0.008 0.000 2.167 207 Q HA -0.106 4.235 4.340 0.000 0.000 0.202 207 Q C 1.957 177.936 176.000 -0.034 0.000 0.970 207 Q CA 1.754 57.666 55.803 0.181 0.000 0.855 207 Q CB 0.268 29.243 28.738 0.394 0.000 0.911 207 Q HN 0.341 nan 8.270 nan 0.000 0.438 208 V N -1.456 118.269 119.914 -0.314 0.000 2.453 208 V HA -0.272 3.849 4.120 0.000 0.000 0.252 208 V C 1.673 177.355 176.094 -0.687 0.000 1.068 208 V CA 2.114 64.004 62.300 -0.683 0.000 1.070 208 V CB -0.847 30.543 31.823 -0.721 0.000 0.664 208 V HN 0.305 nan 8.190 nan 0.000 0.461 209 E N 0.756 120.478 120.200 -0.797 0.000 2.130 209 E HA -0.189 4.161 4.350 0.000 0.000 0.196 209 E C 2.326 178.742 176.600 -0.307 0.000 0.998 209 E CA 2.057 58.006 56.400 -0.751 0.000 0.806 209 E CB -0.448 28.933 29.700 -0.532 0.000 0.738 209 E HN 0.759 nan 8.360 nan 0.000 0.459 210 T N 0.513 114.983 114.554 -0.140 0.000 2.737 210 T HA -0.121 4.229 4.350 0.000 0.000 0.265 210 T C 1.625 176.329 174.700 0.008 0.000 1.038 210 T CA 1.331 63.425 62.100 -0.011 0.000 1.144 210 T CB -0.048 68.866 68.868 0.077 0.000 0.866 210 T HN 0.206 nan 8.240 nan 0.000 0.434 211 E N -0.562 119.649 120.200 0.019 0.000 2.406 211 E HA 0.220 4.571 4.350 0.000 0.000 0.204 211 E C 1.884 178.501 176.600 0.028 0.000 0.820 211 E CA -0.163 56.271 56.400 0.056 0.000 1.136 211 E CB -0.038 29.739 29.700 0.129 0.000 1.129 211 E HN 0.089 nan 8.360 nan 0.000 0.530 212 L N 0.906 122.093 121.223 -0.060 0.000 2.017 212 L HA -0.123 4.217 4.340 0.000 0.000 0.208 212 L C 1.914 178.767 176.870 -0.029 0.000 1.073 212 L CA 1.752 56.514 54.840 -0.131 0.000 0.745 212 L CB -0.439 41.347 42.059 -0.455 0.000 0.894 212 L HN 0.007 nan 8.230 nan 0.000 0.432 213 F N 0.148 119.910 119.950 -0.313 0.000 2.075 213 F HA -0.073 4.454 4.527 0.000 0.000 0.297 213 F C -0.112 175.608 175.800 -0.133 0.000 1.113 213 F CA 1.292 59.132 58.000 -0.266 0.000 1.218 213 F CB -2.456 36.350 39.000 -0.324 0.000 0.984 213 F HN 0.146 nan 8.300 nan 0.000 0.472 214 P HA -0.237 nan 4.420 nan 0.000 0.217 214 P C 2.150 179.483 177.300 0.056 0.000 1.158 214 P CA 1.978 65.107 63.100 0.049 0.000 0.887 214 P CB -0.327 31.396 31.700 0.037 0.000 0.792 215 C N -1.150 118.195 119.300 0.075 0.000 2.436 215 C HA -0.123 4.338 4.460 0.000 0.000 0.277 215 C C 2.658 177.774 174.990 0.210 0.000 1.241 215 C CA 0.760 59.879 59.018 0.168 0.000 1.721 215 C CB -1.815 26.017 27.740 0.153 0.000 2.043 215 C HN 0.080 nan 8.230 nan 0.000 0.472 216 L N 0.645 121.898 121.223 0.050 0.000 2.042 216 L HA -0.136 4.205 4.340 0.000 0.000 0.210 216 L C 3.042 179.904 176.870 -0.013 0.000 1.076 216 L CA 1.513 56.354 54.840 0.003 0.000 0.749 216 L CB -0.733 41.230 42.059 -0.160 0.000 0.893 216 L HN 0.335 nan 8.230 nan 0.000 0.432 217 R N -1.012 119.443 120.500 -0.074 0.000 2.096 217 R HA -0.165 4.176 4.340 0.000 0.000 0.235 217 R C 2.167 178.413 176.300 -0.090 0.000 1.127 217 R CA 1.158 57.170 56.100 -0.147 0.000 0.968 217 R CB -0.993 29.212 30.300 -0.159 0.000 0.861 217 R HN 0.540 nan 8.270 nan 0.000 0.440 218 H N -0.310 118.687 119.070 -0.122 0.000 2.357 218 H HA -0.058 4.498 4.556 0.000 0.000 0.301 218 H C 0.959 176.089 175.328 -0.329 0.000 1.082 218 H CA 1.349 57.254 56.048 -0.238 0.000 1.342 218 H CB 0.075 29.651 29.762 -0.309 0.000 1.389 218 H HN 0.085 nan 8.280 nan 0.000 0.511 219 F N -0.233 119.708 119.950 -0.014 0.000 2.765 219 F HA 0.224 4.752 4.527 0.000 0.000 0.302 219 F C 1.781 177.530 175.800 -0.085 0.000 1.111 219 F CA 0.717 58.684 58.000 -0.055 0.000 1.359 219 F CB 0.544 39.559 39.000 0.025 0.000 1.097 219 F HN 0.338 nan 8.300 nan 0.000 0.577 220 G N 1.002 109.813 108.800 0.019 0.000 2.160 220 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 220 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 220 G C -0.204 174.691 174.900 -0.008 0.000 1.022 220 G CA -0.391 44.689 45.100 -0.033 0.000 0.741 220 G HN 0.156 nan 8.290 nan 0.000 0.508 221 L N 0.587 121.816 121.223 0.010 0.000 2.375 221 L HA 0.638 4.978 4.340 0.000 0.000 0.271 221 L C 1.291 178.151 176.870 -0.016 0.000 1.107 221 L CA -0.680 54.161 54.840 0.001 0.000 0.806 221 L CB 0.972 43.050 42.059 0.031 0.000 1.146 221 L HN 0.461 nan 8.230 nan 0.000 0.447 222 R N 1.776 122.274 120.500 -0.004 0.000 2.536 222 R HA 0.529 4.869 4.340 0.000 0.000 0.279 222 R C -1.114 175.234 176.300 0.080 0.000 1.001 222 R CA -0.547 55.585 56.100 0.054 0.000 1.027 222 R CB 0.930 31.296 30.300 0.111 0.000 1.096 222 R HN 0.401 nan 8.270 nan 0.000 0.502 223 F N 2.619 122.571 119.950 0.005 0.000 2.427 223 F HA 0.383 4.910 4.527 0.000 0.000 0.346 223 F C -1.329 174.684 175.800 0.356 0.000 1.120 223 F CA -0.927 57.107 58.000 0.057 0.000 1.033 223 F CB 1.039 39.883 39.000 -0.260 0.000 1.126 223 F HN 0.395 nan 8.300 nan 0.000 0.462 224 Y N 4.797 124.870 120.300 -0.377 0.000 2.331 224 Y HA 0.604 5.154 4.550 0.000 0.000 0.338 224 Y C 0.229 175.916 175.900 -0.354 0.000 0.976 224 Y CA -1.860 56.132 58.100 -0.180 0.000 1.137 224 Y CB 1.134 39.566 38.460 -0.047 0.000 1.172 224 Y HN 0.713 nan 8.280 nan 0.000 0.478 225 A N 5.571 128.490 122.820 0.165 0.000 2.328 225 A HA 0.646 4.966 4.320 0.000 0.000 0.284 225 A C -0.645 177.060 177.584 0.201 0.000 1.160 225 A CA -0.320 51.882 52.037 0.275 0.000 0.818 225 A CB -0.358 18.915 19.000 0.454 0.000 1.087 225 A HN 0.615 nan 8.150 nan 0.000 0.504 226 F N 0.490 120.531 119.950 0.152 0.000 2.613 226 F HA 0.606 5.133 4.527 0.000 0.000 0.342 226 F C 0.410 176.316 175.800 0.176 0.000 1.066 226 F CA -1.368 56.699 58.000 0.112 0.000 1.002 226 F CB 0.592 39.626 39.000 0.057 0.000 1.319 226 F HN 0.715 nan 8.300 nan 0.000 0.495 227 N N 0.304 119.272 118.700 0.446 0.000 2.721 227 N HA -0.147 4.593 4.740 0.000 0.000 0.249 227 N C -2.126 173.453 175.510 0.115 0.000 1.072 227 N CA 0.426 53.663 53.050 0.312 0.000 0.710 227 N CB -0.842 37.903 38.487 0.429 0.000 0.993 227 N HN 0.573 nan 8.380 nan 0.000 0.547 228 P HA -0.133 nan 4.420 nan 0.000 0.222 228 P C 0.840 178.126 177.300 -0.022 0.000 1.147 228 P CA 1.116 64.225 63.100 0.015 0.000 0.790 228 P CB 0.214 31.931 31.700 0.029 0.000 0.780 229 L N -1.263 119.964 121.223 0.006 0.000 2.818 229 L HA 0.426 4.766 4.340 0.000 0.000 0.243 229 L C 0.701 177.531 176.870 -0.067 0.000 1.185 229 L CA -0.339 54.494 54.840 -0.011 0.000 0.988 229 L CB -0.505 41.581 42.059 0.044 0.000 1.292 229 L HN -0.140 nan 8.230 nan 0.000 0.519 230 A N 0.513 123.226 122.820 -0.178 0.000 2.560 230 A HA -0.140 4.180 4.320 0.000 0.000 0.299 230 A C 1.477 178.992 177.584 -0.114 0.000 1.484 230 A CA 0.806 52.491 52.037 -0.587 0.000 0.749 230 A CB -1.856 16.572 19.000 -0.953 0.000 1.072 230 A HN 1.040 nan 8.150 nan 0.000 0.426 231 G N -2.051 106.834 108.800 0.141 0.000 2.155 231 G HA2 0.210 4.170 3.960 0.000 0.000 0.257 231 G HA3 0.210 4.170 3.960 0.000 0.000 0.257 231 G C 1.177 176.270 174.900 0.321 0.000 0.983 231 G CA 0.975 46.179 45.100 0.174 0.000 0.676 231 G HN 3.001 nan 8.290 nan 0.000 0.528 232 G N -1.609 107.353 108.800 0.270 0.000 2.213 232 G HA2 -0.136 3.824 3.960 0.000 0.000 0.226 232 G HA3 -0.136 3.824 3.960 0.000 0.000 0.226 232 G C 1.168 176.276 174.900 0.347 0.000 0.992 232 G CA 0.937 46.228 45.100 0.318 0.000 0.632 232 G HN 1.433 nan 8.290 nan 0.000 0.511 233 L N 0.847 122.240 121.223 0.284 0.000 2.042 233 L HA 0.199 4.540 4.340 0.000 0.000 0.210 233 L C 2.557 179.414 176.870 -0.022 0.000 1.076 233 L CA 2.399 57.261 54.840 0.038 0.000 0.749 233 L CB -0.240 41.680 42.059 -0.231 0.000 0.893 233 L HN 0.408 nan 8.230 nan 0.000 0.432 234 L N -0.905 120.300 121.223 -0.029 0.000 2.610 234 L HA -0.072 4.269 4.340 0.000 0.000 0.232 234 L C 2.136 179.017 176.870 0.018 0.000 1.149 234 L CA 0.912 55.738 54.840 -0.024 0.000 0.872 234 L CB -0.914 41.125 42.059 -0.033 0.000 0.992 234 L HN 0.467 nan 8.230 nan 0.000 0.447 235 T N -3.854 110.721 114.554 0.034 0.000 3.035 235 T HA 0.029 4.379 4.350 0.000 0.000 0.268 235 T C 1.589 176.286 174.700 -0.005 0.000 1.109 235 T CA 0.624 62.736 62.100 0.020 0.000 1.119 235 T CB 0.010 68.887 68.868 0.014 0.000 0.900 235 T HN 0.445 nan 8.240 nan 0.000 0.503 236 G N 2.463 111.262 108.800 -0.002 0.000 2.143 236 G HA2 -0.332 3.629 3.960 0.000 0.000 0.248 236 G HA3 -0.332 3.629 3.960 0.000 0.000 0.248 236 G C 0.684 175.580 174.900 -0.008 0.000 0.991 236 G CA 0.595 45.697 45.100 0.004 0.000 0.689 236 G HN 0.804 nan 8.290 nan 0.000 0.522 237 K N -0.965 119.378 120.400 -0.096 0.000 2.361 237 K HA 0.205 4.525 4.320 0.000 0.000 0.196 237 K C 0.423 176.908 176.600 -0.191 0.000 1.039 237 K CA 0.148 56.316 56.287 -0.197 0.000 1.001 237 K CB 0.240 32.542 32.500 -0.331 0.000 0.795 237 K HN 0.376 nan 8.250 nan 0.000 0.495 238 Y N 1.480 121.860 120.300 0.134 0.000 2.453 238 Y HA 0.500 5.050 4.550 0.000 0.000 0.326 238 Y C 0.516 176.533 175.900 0.196 0.000 1.186 238 Y CA -0.719 57.503 58.100 0.204 0.000 1.200 238 Y CB 1.235 39.840 38.460 0.242 0.000 1.247 238 Y HN -0.021 nan 8.280 nan 0.000 0.482 239 K N 0.399 120.925 120.400 0.211 0.000 2.316 239 K HA 0.318 4.639 4.320 0.000 0.000 0.251 239 K C -0.055 176.224 176.600 -0.535 0.000 0.934 239 K CA -0.873 55.331 56.287 -0.139 0.000 0.802 239 K CB 0.448 32.929 32.500 -0.032 0.000 1.171 239 K HN 0.831 nan 8.250 nan 0.000 0.426 240 Y N 1.292 120.707 120.300 -1.476 0.000 2.181 240 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 240 Y C 1.953 177.794 175.900 -0.098 0.000 1.179 240 Y CA 3.273 60.662 58.100 -1.184 0.000 1.179 240 Y CB 0.114 38.052 38.460 -0.870 0.000 0.973 240 Y HN 0.675 nan 8.280 nan 0.000 0.519 241 E N -0.435 119.722 120.200 -0.072 0.000 2.516 241 E HA -0.114 4.236 4.350 0.000 0.000 0.199 241 E C 1.207 177.804 176.600 -0.006 0.000 1.069 241 E CA 0.786 57.175 56.400 -0.019 0.000 0.876 241 E CB -0.460 29.254 29.700 0.023 0.000 0.843 241 E HN 0.642 nan 8.360 nan 0.000 0.530 242 D N 1.447 121.904 120.400 0.094 0.000 2.269 242 D HA -0.117 4.523 4.640 0.000 0.000 0.208 242 D C 1.940 178.175 176.300 -0.107 0.000 0.963 242 D CA 1.232 55.266 54.000 0.056 0.000 0.864 242 D CB -0.224 40.722 40.800 0.244 0.000 0.936 242 D HN 0.586 nan 8.370 nan 0.000 0.505 243 K N 0.806 121.175 120.400 -0.052 0.000 2.152 243 K HA -0.134 4.186 4.320 0.000 0.000 0.206 243 K C 0.936 177.460 176.600 -0.127 0.000 1.048 243 K CA 1.355 57.550 56.287 -0.155 0.000 0.933 243 K CB 0.028 32.316 32.500 -0.352 0.000 0.721 243 K HN -0.078 nan 8.250 nan 0.000 0.447 244 D N -0.054 120.279 120.400 -0.111 0.000 2.305 244 D HA 0.039 4.679 4.640 0.000 0.000 0.206 244 D C 1.526 177.776 176.300 -0.082 0.000 0.974 244 D CA 1.210 55.164 54.000 -0.077 0.000 0.871 244 D CB 0.693 41.464 40.800 -0.048 0.000 0.947 244 D HN 0.502 nan 8.370 nan 0.000 0.516 245 G N 0.298 109.035 108.800 -0.107 0.000 2.465 245 G HA2 -0.029 3.932 3.960 0.000 0.000 0.178 245 G HA3 -0.029 3.932 3.960 0.000 0.000 0.178 245 G C 1.266 176.078 174.900 -0.146 0.000 1.591 245 G CA 0.001 45.042 45.100 -0.099 0.000 0.689 245 G HN 0.018 nan 8.290 nan 0.000 0.708 246 K N 0.282 120.591 120.400 -0.151 0.000 2.057 246 K HA -0.078 4.242 4.320 0.000 0.000 0.207 246 K C 0.356 176.778 176.600 -0.295 0.000 1.049 246 K CA 1.191 57.382 56.287 -0.161 0.000 0.931 246 K CB -0.267 32.177 32.500 -0.094 0.000 0.714 246 K HN 0.373 nan 8.250 nan 0.000 0.440 247 Q N 1.029 120.478 119.800 -0.584 0.000 2.426 247 Q HA -0.136 4.204 4.340 0.000 0.000 0.359 247 Q C -2.340 173.235 176.000 -0.708 0.000 1.381 247 Q CA -0.095 54.995 55.803 -1.188 0.000 1.060 247 Q CB -1.188 27.135 28.738 -0.692 0.000 1.253 247 Q HN 0.367 nan 8.270 nan 0.000 0.363 248 P HA 0.138 nan 4.420 nan 0.000 0.276 248 P C 0.340 177.756 177.300 0.194 0.000 1.264 248 P CA 0.272 63.365 63.100 -0.012 0.000 0.769 248 P CB 0.460 32.244 31.700 0.141 0.000 0.840 249 V N 3.419 123.416 119.914 0.139 0.000 2.539 249 V HA 0.288 4.408 4.120 0.000 0.000 0.294 249 V C 1.096 177.332 176.094 0.236 0.000 0.994 249 V CA 1.563 63.972 62.300 0.181 0.000 1.169 249 V CB -1.109 30.775 31.823 0.102 0.000 0.898 249 V HN 0.825 nan 8.190 nan 0.000 0.471 250 G N 3.475 112.456 108.800 0.302 0.000 2.588 250 G HA2 0.420 4.381 3.960 0.000 0.000 0.281 250 G HA3 0.420 4.381 3.960 0.000 0.000 0.281 250 G C 0.465 175.481 174.900 0.193 0.000 1.223 250 G CA 0.188 45.464 45.100 0.294 0.000 0.871 250 G HN 0.806 nan 8.290 nan 0.000 0.492 251 R N -0.633 119.969 120.500 0.169 0.000 2.120 251 R HA 0.155 4.495 4.340 0.000 0.000 0.234 251 R C 1.594 177.707 176.300 -0.312 0.000 1.123 251 R CA 1.901 57.910 56.100 -0.152 0.000 0.975 251 R CB -0.601 29.521 30.300 -0.298 0.000 0.866 251 R HN 0.367 nan 8.270 nan 0.000 0.446 252 F N -1.581 118.288 119.950 -0.135 0.000 2.695 252 F HA 0.346 4.873 4.527 0.000 0.000 0.303 252 F C -0.372 174.856 175.800 -0.952 0.000 1.091 252 F CA -0.239 57.465 58.000 -0.493 0.000 1.300 252 F CB 0.473 39.078 39.000 -0.659 0.000 1.071 252 F HN -0.196 nan 8.300 nan 0.000 0.578 253 F N -0.447 119.552 119.950 0.081 0.000 2.581 253 F HA 0.549 5.076 4.527 0.000 0.000 0.311 253 F C 0.663 176.473 175.800 0.017 0.000 1.113 253 F CA -1.588 56.421 58.000 0.014 0.000 0.935 253 F CB 1.735 40.739 39.000 0.006 0.000 1.232 253 F HN -0.110 nan 8.300 nan 0.000 0.445 254 G N 2.287 111.184 108.800 0.162 0.000 2.225 254 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 254 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 254 G C -0.741 174.189 174.900 0.050 0.000 1.060 254 G CA 0.350 45.505 45.100 0.093 0.000 0.833 254 G HN 1.106 nan 8.290 nan 0.000 0.498 255 N N -3.217 115.498 118.700 0.026 0.000 2.732 255 N HA 0.641 5.381 4.740 0.000 0.000 0.259 255 N C 0.934 176.418 175.510 -0.044 0.000 1.402 255 N CA -0.133 52.923 53.050 0.011 0.000 0.829 255 N CB 0.300 38.820 38.487 0.054 0.000 1.495 255 N HN -0.121 nan 8.380 nan 0.000 0.511 256 T N -0.939 113.547 114.554 -0.113 0.000 2.685 256 T HA -0.174 4.176 4.350 0.000 0.000 0.268 256 T C 0.328 174.759 174.700 -0.447 0.000 1.034 256 T CA 1.793 63.675 62.100 -0.363 0.000 1.149 256 T CB -0.387 68.139 68.868 -0.570 0.000 0.860 256 T HN 0.610 nan 8.240 nan 0.000 0.449 257 W N 0.761 122.062 121.300 0.002 0.000 3.278 257 W HA 0.618 5.278 4.660 0.000 0.000 0.308 257 W C 2.289 178.821 176.519 0.021 0.000 1.253 257 W CA -0.270 57.096 57.345 0.035 0.000 1.759 257 W CB -0.392 29.127 29.460 0.098 0.000 1.093 257 W HN 0.205 nan 8.180 nan 0.000 0.648 258 A N 0.985 123.859 122.820 0.090 0.000 1.903 258 A HA -0.343 3.978 4.320 0.000 0.000 0.219 258 A C 1.872 179.424 177.584 -0.054 0.000 1.191 258 A CA 2.400 54.414 52.037 -0.039 0.000 0.638 258 A CB -0.758 18.191 19.000 -0.085 0.000 0.823 258 A HN 0.422 nan 8.150 nan 0.000 0.451 259 E N -0.960 119.214 120.200 -0.043 0.000 2.106 259 E HA -0.179 4.171 4.350 0.000 0.000 0.192 259 E C 2.029 178.627 176.600 -0.003 0.000 0.984 259 E CA 1.207 57.576 56.400 -0.051 0.000 0.806 259 E CB -0.226 29.440 29.700 -0.058 0.000 0.750 259 E HN 0.655 nan 8.360 nan 0.000 0.458 260 M N -0.438 119.191 119.600 0.049 0.000 2.080 260 M HA -0.235 4.246 4.480 0.000 0.000 0.260 260 M C 1.601 177.862 176.300 -0.065 0.000 1.068 260 M CA 1.684 56.998 55.300 0.023 0.000 1.109 260 M CB -0.211 32.465 32.600 0.126 0.000 1.342 260 M HN 0.223 nan 8.290 nan 0.000 0.405 261 Y N 0.274 120.530 120.300 -0.074 0.000 2.274 261 Y HA -0.153 4.397 4.550 0.000 0.000 0.290 261 Y C 2.504 178.434 175.900 0.050 0.000 1.145 261 Y CA 1.633 59.635 58.100 -0.163 0.000 1.203 261 Y CB -0.236 37.903 38.460 -0.535 0.000 0.984 261 Y HN 0.255 nan 8.280 nan 0.000 0.533 262 R N -0.150 120.466 120.500 0.194 0.000 2.075 262 R HA -0.152 4.188 4.340 0.000 0.000 0.232 262 R C 1.764 178.185 176.300 0.202 0.000 1.126 262 R CA 1.401 57.660 56.100 0.266 0.000 0.963 262 R CB -0.308 29.974 30.300 -0.029 0.000 0.858 262 R HN 0.352 nan 8.270 nan 0.000 0.435 263 N N 0.522 119.262 118.700 0.067 0.000 2.289 263 N HA -0.157 4.583 4.740 0.000 0.000 0.184 263 N C 1.643 177.132 175.510 -0.034 0.000 1.016 263 N CA 0.914 53.979 53.050 0.026 0.000 0.872 263 N CB -0.136 38.342 38.487 -0.015 0.000 0.973 263 N HN 0.260 nan 8.380 nan 0.000 0.433 264 R N -0.557 119.868 120.500 -0.125 0.000 2.052 264 R HA -0.007 4.333 4.340 0.000 0.000 0.226 264 R C 1.081 177.163 176.300 -0.363 0.000 1.145 264 R CA 1.226 57.106 56.100 -0.367 0.000 0.952 264 R CB 0.046 29.917 30.300 -0.715 0.000 0.847 264 R HN 0.261 nan 8.270 nan 0.000 0.431 265 Y N -2.816 117.533 120.300 0.080 0.000 2.467 265 Y HA 0.102 4.652 4.550 0.000 0.000 0.259 265 Y C 0.564 176.318 175.900 -0.242 0.000 1.084 265 Y CA -0.916 57.096 58.100 -0.146 0.000 1.275 265 Y CB 0.496 39.062 38.460 0.176 0.000 1.208 265 Y HN 0.169 nan 8.280 nan 0.000 0.511 266 W N 3.824 125.181 121.300 0.096 0.000 1.438 266 W HA 0.351 5.011 4.660 0.000 0.000 0.455 266 W C -0.332 176.355 176.519 0.280 0.000 0.656 266 W CA 0.125 57.570 57.345 0.167 0.000 2.049 266 W CB -0.534 29.020 29.460 0.156 0.000 1.683 266 W HN -0.120 nan 8.180 nan 0.000 0.228 267 K N 0.192 120.751 120.400 0.264 0.000 2.221 267 K HA 0.545 4.866 4.320 0.000 0.000 0.243 267 K C 0.927 177.720 176.600 0.320 0.000 0.968 267 K CA 0.332 56.836 56.287 0.362 0.000 0.846 267 K CB 0.587 33.278 32.500 0.319 0.000 1.141 267 K HN 0.304 nan 8.250 nan 0.000 0.434 268 E N 0.178 120.381 120.200 0.004 0.000 2.058 268 E HA -0.227 4.124 4.350 0.000 0.000 0.194 268 E C 1.703 178.259 176.600 -0.074 0.000 0.997 268 E CA 1.990 58.165 56.400 -0.376 0.000 0.801 268 E CB -0.855 28.461 29.700 -0.640 0.000 0.746 268 E HN 0.727 nan 8.360 nan 0.000 0.450 269 H N -0.629 118.484 119.070 0.072 0.000 2.457 269 H HA -0.068 4.488 4.556 0.000 0.000 0.297 269 H C 2.102 177.452 175.328 0.036 0.000 1.092 269 H CA 1.648 57.733 56.048 0.062 0.000 1.309 269 H CB -0.120 29.695 29.762 0.088 0.000 1.382 269 H HN 0.633 nan 8.280 nan 0.000 0.535 270 H N -0.698 118.429 119.070 0.095 0.000 2.326 270 H HA -0.070 4.487 4.556 0.000 0.000 0.301 270 H C 1.951 177.190 175.328 -0.149 0.000 1.081 270 H CA 1.325 57.344 56.048 -0.047 0.000 1.334 270 H CB -0.384 29.292 29.762 -0.143 0.000 1.385 270 H HN 0.204 nan 8.280 nan 0.000 0.504 271 F N 0.955 120.927 119.950 0.036 0.000 2.234 271 F HA -0.106 4.422 4.527 0.000 0.000 0.299 271 F C 2.303 178.078 175.800 -0.043 0.000 1.087 271 F CA 1.022 58.992 58.000 -0.049 0.000 1.340 271 F CB -0.151 38.791 39.000 -0.097 0.000 1.031 271 F HN 0.221 nan 8.300 nan 0.000 0.500 272 E N -0.061 120.212 120.200 0.122 0.000 2.070 272 E HA -0.219 4.131 4.350 0.000 0.000 0.197 272 E C 2.605 179.220 176.600 0.025 0.000 1.004 272 E CA 1.207 57.644 56.400 0.061 0.000 0.805 272 E CB -0.699 29.047 29.700 0.076 0.000 0.744 272 E HN 0.480 nan 8.360 nan 0.000 0.451 273 G N 0.947 109.750 108.800 0.005 0.000 2.408 273 G HA2 -0.222 3.739 3.960 0.000 0.000 0.217 273 G HA3 -0.222 3.739 3.960 0.000 0.000 0.217 273 G C 1.591 176.446 174.900 -0.074 0.000 1.150 273 G CA 0.485 45.561 45.100 -0.040 0.000 0.776 273 G HN 0.118 nan 8.290 nan 0.000 0.542 274 I N 1.366 121.895 120.570 -0.070 0.000 2.226 274 I HA -0.175 3.995 4.170 0.000 0.000 0.245 274 I C 3.285 179.359 176.117 -0.072 0.000 1.100 274 I CA 0.965 62.215 61.300 -0.084 0.000 1.374 274 I CB -0.160 37.789 38.000 -0.085 0.000 1.057 274 I HN 0.240 nan 8.210 nan 0.000 0.413 275 A N 0.615 123.421 122.820 -0.024 0.000 1.883 275 A HA -0.236 4.084 4.320 0.000 0.000 0.217 275 A C 2.371 179.922 177.584 -0.055 0.000 1.186 275 A CA 1.595 53.620 52.037 -0.020 0.000 0.624 275 A CB -0.958 18.049 19.000 0.011 0.000 0.822 275 A HN 0.445 nan 8.150 nan 0.000 0.444 276 L N -0.511 120.674 121.223 -0.064 0.000 2.042 276 L HA -0.162 4.178 4.340 0.000 0.000 0.210 276 L C 2.460 179.245 176.870 -0.142 0.000 1.076 276 L CA 1.378 56.169 54.840 -0.081 0.000 0.749 276 L CB -0.145 41.873 42.059 -0.068 0.000 0.893 276 L HN 0.255 nan 8.230 nan 0.000 0.432 277 V N -0.351 119.431 119.914 -0.221 0.000 2.379 277 V HA -0.249 3.872 4.120 0.000 0.000 0.245 277 V C 2.294 178.232 176.094 -0.260 0.000 1.044 277 V CA 1.793 63.872 62.300 -0.369 0.000 1.036 277 V CB -0.332 31.094 31.823 -0.662 0.000 0.664 277 V HN 0.474 nan 8.190 nan 0.000 0.453 278 E N 0.287 120.383 120.200 -0.174 0.000 2.110 278 E HA -0.279 4.072 4.350 0.000 0.000 0.193 278 E C 2.243 178.791 176.600 -0.085 0.000 0.988 278 E CA 1.565 57.896 56.400 -0.115 0.000 0.804 278 E CB -0.155 29.503 29.700 -0.071 0.000 0.745 278 E HN 0.679 nan 8.360 nan 0.000 0.458 279 K N 0.928 121.283 120.400 -0.074 0.000 2.057 279 K HA -0.050 4.270 4.320 0.000 0.000 0.206 279 K C 2.172 178.745 176.600 -0.046 0.000 1.050 279 K CA 1.311 57.570 56.287 -0.048 0.000 0.935 279 K CB -0.151 32.326 32.500 -0.037 0.000 0.715 279 K HN 0.042 nan 8.250 nan 0.000 0.439 280 A N 1.752 124.528 122.820 -0.074 0.000 1.972 280 A HA -0.041 4.279 4.320 0.000 0.000 0.219 280 A C 2.200 179.764 177.584 -0.033 0.000 1.169 280 A CA 1.081 53.083 52.037 -0.058 0.000 0.635 280 A CB -0.552 18.388 19.000 -0.100 0.000 0.810 280 A HN 0.341 nan 8.150 nan 0.000 0.446 281 L N -1.103 120.070 121.223 -0.083 0.000 2.005 281 L HA -0.222 4.118 4.340 0.000 0.000 0.207 281 L C 3.172 180.046 176.870 0.007 0.000 1.072 281 L CA 1.667 56.453 54.840 -0.091 0.000 0.744 281 L CB -0.730 41.226 42.059 -0.172 0.000 0.895 281 L HN 0.423 nan 8.230 nan 0.000 0.433 282 Q N -0.775 119.023 119.800 -0.004 0.000 2.135 282 Q HA -0.192 4.149 4.340 0.000 0.000 0.204 282 Q C 2.353 178.386 176.000 0.053 0.000 0.981 282 Q CA 1.302 57.121 55.803 0.027 0.000 0.856 282 Q CB -0.768 27.973 28.738 0.006 0.000 0.902 282 Q HN 0.715 nan 8.270 nan 0.000 0.425 283 A N 0.495 123.340 122.820 0.042 0.000 1.877 283 A HA 0.031 4.352 4.320 0.000 0.000 0.216 283 A C 2.325 179.949 177.584 0.066 0.000 1.186 283 A CA 1.887 53.949 52.037 0.042 0.000 0.620 283 A CB -0.802 18.213 19.000 0.024 0.000 0.822 283 A HN 0.569 nan 8.150 nan 0.000 0.443 284 A N -3.107 119.787 122.820 0.124 0.000 2.081 284 A HA 0.313 4.633 4.320 0.000 0.000 0.214 284 A C 1.709 179.368 177.584 0.125 0.000 1.158 284 A CA 1.035 53.153 52.037 0.136 0.000 0.724 284 A CB -0.218 18.901 19.000 0.199 0.000 0.826 284 A HN 0.542 nan 8.150 nan 0.000 0.463 285 Y N -1.704 118.593 120.300 -0.005 0.000 2.512 285 Y HA 0.386 4.936 4.550 0.000 0.000 0.268 285 Y C 1.839 177.738 175.900 -0.001 0.000 1.102 285 Y CA 0.030 58.130 58.100 0.000 0.000 1.261 285 Y CB 0.100 38.562 38.460 0.003 0.000 1.250 285 Y HN 0.453 nan 8.280 nan 0.000 0.506 286 G N 1.189 110.081 108.800 0.154 0.000 2.531 286 G HA2 -0.362 3.599 3.960 0.000 0.000 0.274 286 G HA3 -0.362 3.599 3.960 0.000 0.000 0.274 286 G C 1.468 176.411 174.900 0.072 0.000 1.159 286 G CA 0.727 45.877 45.100 0.082 0.000 0.969 286 G HN 0.641 nan 8.290 nan 0.000 0.554 287 A N -0.790 122.062 122.820 0.053 0.000 1.933 287 A HA 0.340 4.660 4.320 0.000 0.000 0.218 287 A C 2.882 180.500 177.584 0.057 0.000 1.175 287 A CA 3.234 55.297 52.037 0.043 0.000 0.628 287 A CB -1.110 17.909 19.000 0.031 0.000 0.814 287 A HN 2.434 nan 8.150 nan 0.000 0.444 288 S N -0.397 115.353 115.700 0.082 0.000 2.720 288 S HA 0.568 5.038 4.470 0.000 0.000 0.222 288 S C 0.911 175.600 174.600 0.148 0.000 0.958 288 S CA 0.494 58.756 58.200 0.103 0.000 0.943 288 S CB -0.826 62.437 63.200 0.105 0.000 0.779 288 S HN 0.984 nan 8.310 nan 0.000 0.526 289 A N 2.896 125.787 122.820 0.118 0.000 2.511 289 A HA 0.520 4.840 4.320 0.000 0.000 0.242 289 A C -1.725 175.839 177.584 -0.033 0.000 1.069 289 A CA -0.907 51.153 52.037 0.039 0.000 0.763 289 A CB -0.110 18.891 19.000 0.002 0.000 1.001 289 A HN 0.396 nan 8.150 nan 0.000 0.498 290 P HA 0.261 nan 4.420 nan 0.000 0.276 290 P C 0.058 177.315 177.300 -0.071 0.000 1.244 290 P CA -0.347 62.706 63.100 -0.078 0.000 0.801 290 P CB 0.868 32.508 31.700 -0.100 0.000 1.006 291 S N 0.853 116.536 115.700 -0.029 0.000 2.573 291 S HA 0.065 4.535 4.470 0.000 0.000 0.277 291 S C 1.190 175.783 174.600 -0.013 0.000 1.346 291 S CA -0.333 57.856 58.200 -0.018 0.000 1.034 291 S CB -0.024 63.176 63.200 0.001 0.000 0.879 291 S HN 0.631 nan 8.310 nan 0.000 0.528 292 M N 0.374 119.969 119.600 -0.008 0.000 2.495 292 M HA 0.164 4.644 4.480 0.000 0.000 0.237 292 M C 1.108 177.446 176.300 0.064 0.000 1.131 292 M CA 0.197 55.510 55.300 0.021 0.000 1.032 292 M CB -0.683 31.906 32.600 -0.018 0.000 1.513 292 M HN 0.621 nan 8.290 nan 0.000 0.488 293 T N 0.292 114.873 114.554 0.044 0.000 2.652 293 T HA -0.147 4.204 4.350 0.000 0.000 0.267 293 T C 1.957 176.706 174.700 0.082 0.000 1.039 293 T CA 2.134 64.268 62.100 0.058 0.000 1.153 293 T CB -0.302 68.591 68.868 0.043 0.000 0.863 293 T HN 0.607 nan 8.240 nan 0.000 0.428 294 S N 0.662 116.404 115.700 0.069 0.000 2.356 294 S HA -0.044 4.426 4.470 0.000 0.000 0.223 294 S C 2.436 177.110 174.600 0.125 0.000 1.032 294 S CA 1.254 59.503 58.200 0.082 0.000 1.005 294 S CB -0.616 62.614 63.200 0.050 0.000 0.867 294 S HN 0.517 nan 8.310 nan 0.000 0.449 295 A N 0.550 123.444 122.820 0.123 0.000 1.883 295 A HA -0.111 4.209 4.320 0.000 0.000 0.217 295 A C 2.362 180.143 177.584 0.329 0.000 1.186 295 A CA 2.429 54.597 52.037 0.219 0.000 0.624 295 A CB -1.602 17.506 19.000 0.180 0.000 0.822 295 A HN 0.583 nan 8.150 nan 0.000 0.444 296 T N 0.374 115.093 114.554 0.276 0.000 2.746 296 T HA -0.079 4.271 4.350 0.000 0.000 0.267 296 T C 1.828 176.582 174.700 0.090 0.000 1.039 296 T CA 1.464 63.629 62.100 0.109 0.000 1.142 296 T CB -0.373 68.542 68.868 0.077 0.000 0.866 296 T HN 0.361 nan 8.240 nan 0.000 0.444 297 L N 0.276 121.594 121.223 0.157 0.000 2.046 297 L HA -0.066 4.275 4.340 0.000 0.000 0.208 297 L C 2.857 179.934 176.870 0.345 0.000 1.077 297 L CA 1.382 56.361 54.840 0.233 0.000 0.747 297 L CB -0.417 41.791 42.059 0.247 0.000 0.896 297 L HN 0.138 nan 8.230 nan 0.000 0.432 298 R N -1.226 119.465 120.500 0.318 0.000 2.152 298 R HA -0.228 4.113 4.340 0.000 0.000 0.232 298 R C 2.013 178.562 176.300 0.414 0.000 1.117 298 R CA 1.704 58.041 56.100 0.395 0.000 0.981 298 R CB -0.417 30.092 30.300 0.348 0.000 0.870 298 R HN 0.423 nan 8.270 nan 0.000 0.451 299 W N 0.766 122.123 121.300 0.095 0.000 2.358 299 W HA -0.182 4.478 4.660 0.000 0.000 0.303 299 W C 1.810 178.284 176.519 -0.074 0.000 1.208 299 W CA 1.248 58.570 57.345 -0.038 0.000 1.274 299 W CB 0.064 29.172 29.460 -0.587 0.000 1.138 299 W HN -0.050 nan 8.180 nan 0.000 0.515 300 M N -0.844 118.836 119.600 0.133 0.000 2.099 300 M HA -0.208 4.273 4.480 0.000 0.000 0.262 300 M C 1.869 177.998 176.300 -0.285 0.000 1.067 300 M CA 1.740 56.958 55.300 -0.137 0.000 1.124 300 M CB -1.743 30.766 32.600 -0.152 0.000 1.353 300 M HN 0.107 nan 8.290 nan 0.000 0.410 301 Y N -0.719 119.497 120.300 -0.139 0.000 2.242 301 Y HA -0.177 4.374 4.550 0.000 0.000 0.291 301 Y C 2.588 178.216 175.900 -0.454 0.000 1.137 301 Y CA 1.337 59.269 58.100 -0.280 0.000 1.181 301 Y CB -0.327 37.941 38.460 -0.320 0.000 0.989 301 Y HN 0.352 nan 8.280 nan 0.000 0.527 302 H N -3.095 115.918 119.070 -0.096 0.000 2.615 302 H HA 0.180 4.736 4.556 0.000 0.000 0.275 302 H C 0.837 175.774 175.328 -0.652 0.000 0.981 302 H CA 0.935 56.767 56.048 -0.360 0.000 1.252 302 H CB 0.422 29.926 29.762 -0.429 0.000 1.447 302 H HN 0.418 nan 8.280 nan 0.000 0.498 303 H N 0.245 119.102 119.070 -0.355 0.000 2.784 303 H HA 0.189 4.746 4.556 0.000 0.000 0.273 303 H C 0.983 175.734 175.328 -0.961 0.000 1.112 303 H CA 0.136 55.842 56.048 -0.570 0.000 1.162 303 H CB 1.157 30.568 29.762 -0.584 0.000 1.586 303 H HN 0.161 nan 8.280 nan 0.000 0.548 304 S N 0.235 115.377 115.700 -0.931 0.000 2.666 304 S HA 0.096 4.566 4.470 0.000 0.000 0.279 304 S C 1.210 175.636 174.600 -0.291 0.000 1.149 304 S CA -0.623 57.036 58.200 -0.901 0.000 1.020 304 S CB 1.569 64.292 63.200 -0.795 0.000 1.127 304 S HN 0.087 nan 8.310 nan 0.000 0.537 305 Q N -0.204 119.578 119.800 -0.031 0.000 2.425 305 Q HA 0.288 4.628 4.340 0.000 0.000 0.204 305 Q C 0.084 176.219 176.000 0.225 0.000 0.933 305 Q CA 0.030 55.886 55.803 0.088 0.000 0.939 305 Q CB -0.460 28.293 28.738 0.025 0.000 1.044 305 Q HN 0.569 nan 8.270 nan 0.000 0.513 306 L N 1.742 123.095 121.223 0.217 0.000 2.485 306 L HA -0.027 4.313 4.340 0.000 0.000 0.275 306 L C 0.330 177.240 176.870 0.066 0.000 1.207 306 L CA 0.740 55.688 54.840 0.180 0.000 0.855 306 L CB 0.192 42.331 42.059 0.134 0.000 1.114 306 L HN -0.003 nan 8.230 nan 0.000 0.485 307 Q N 1.262 121.105 119.800 0.072 0.000 2.294 307 Q HA 0.195 4.535 4.340 0.000 0.000 0.264 307 Q C 0.847 176.830 176.000 -0.028 0.000 0.992 307 Q CA -0.245 55.544 55.803 -0.022 0.000 0.747 307 Q CB 1.992 30.668 28.738 -0.103 0.000 1.262 307 Q HN 0.851 nan 8.270 nan 0.000 0.452 308 G N 1.901 110.681 108.800 -0.034 0.000 2.505 308 G HA2 -0.365 3.595 3.960 0.000 0.000 0.220 308 G HA3 -0.365 3.595 3.960 0.000 0.000 0.220 308 G C 1.319 176.198 174.900 -0.035 0.000 1.145 308 G CA 1.268 46.363 45.100 -0.009 0.000 0.761 308 G HN 0.707 nan 8.290 nan 0.000 0.571 309 A N 0.606 123.349 122.820 -0.129 0.000 1.940 309 A HA -0.220 4.100 4.320 0.000 0.000 0.221 309 A C 2.032 179.541 177.584 -0.125 0.000 1.190 309 A CA 2.086 54.012 52.037 -0.184 0.000 0.647 309 A CB -0.793 18.003 19.000 -0.340 0.000 0.821 309 A HN 0.652 nan 8.150 nan 0.000 0.457 310 H N -2.024 117.066 119.070 0.032 0.000 2.539 310 H HA 0.378 4.934 4.556 0.000 0.000 0.269 310 H C 1.424 176.790 175.328 0.063 0.000 0.980 310 H CA 0.153 56.221 56.048 0.034 0.000 1.152 310 H CB 0.239 30.011 29.762 0.016 0.000 1.407 310 H HN 0.708 nan 8.280 nan 0.000 0.564 311 G N 1.142 110.038 108.800 0.161 0.000 2.132 311 G HA2 -0.257 3.704 3.960 0.000 0.000 0.234 311 G HA3 -0.257 3.704 3.960 0.000 0.000 0.234 311 G C -0.485 174.561 174.900 0.243 0.000 0.989 311 G CA 0.010 45.215 45.100 0.176 0.000 0.676 311 G HN 0.325 nan 8.290 nan 0.000 0.522 312 D N 0.599 121.131 120.400 0.219 0.000 2.382 312 D HA 0.610 5.250 4.640 0.000 0.000 0.240 312 D C 0.699 177.102 176.300 0.172 0.000 1.146 312 D CA 1.261 55.422 54.000 0.269 0.000 0.897 312 D CB 1.360 42.299 40.800 0.231 0.000 1.197 312 D HN 0.975 nan 8.370 nan 0.000 0.432 313 A N 0.652 123.554 122.820 0.135 0.000 2.566 313 A HA 0.623 4.943 4.320 0.000 0.000 0.292 313 A C -1.210 176.320 177.584 -0.090 0.000 1.112 313 A CA -0.688 51.273 52.037 -0.126 0.000 0.707 313 A CB 1.546 20.185 19.000 -0.601 0.000 1.302 313 A HN 0.276 nan 8.150 nan 0.000 0.409 314 V N 1.556 121.372 119.914 -0.164 0.000 2.417 314 V HA 0.369 4.489 4.120 0.000 0.000 0.291 314 V C -0.457 175.594 176.094 -0.070 0.000 1.024 314 V CA -0.182 62.036 62.300 -0.137 0.000 0.861 314 V CB 1.329 32.929 31.823 -0.372 0.000 0.985 314 V HN 0.650 nan 8.190 nan 0.000 0.436 315 I N 5.976 126.540 120.570 -0.009 0.000 2.301 315 I HA 0.303 4.473 4.170 0.000 0.000 0.292 315 I C -0.138 175.997 176.117 0.030 0.000 1.046 315 I CA -0.133 61.169 61.300 0.004 0.000 1.282 315 I CB 0.719 38.748 38.000 0.049 0.000 1.409 315 I HN 0.355 nan 8.210 nan 0.000 0.484 316 L N 5.906 127.137 121.223 0.014 0.000 2.349 316 L HA 0.483 4.824 4.340 0.000 0.000 0.275 316 L C 0.835 177.704 176.870 -0.002 0.000 1.115 316 L CA -0.218 54.642 54.840 0.034 0.000 0.820 316 L CB 1.031 43.126 42.059 0.060 0.000 1.135 316 L HN 0.654 nan 8.230 nan 0.000 0.445 317 G N 4.652 113.462 108.800 0.016 0.000 2.417 317 G HA2 0.779 4.739 3.960 0.000 0.000 0.334 317 G HA3 0.779 4.739 3.960 0.000 0.000 0.334 317 G C -0.746 174.152 174.900 -0.003 0.000 1.150 317 G CA -0.454 44.640 45.100 -0.011 0.000 0.923 317 G HN 0.445 nan 8.290 nan 0.000 0.485 318 M N -0.013 119.573 119.600 -0.024 0.000 2.605 318 M HA 0.401 4.882 4.480 0.000 0.000 0.281 318 M C -0.516 175.771 176.300 -0.021 0.000 1.166 318 M CA -0.857 54.439 55.300 -0.007 0.000 0.875 318 M CB 0.976 33.577 32.600 0.003 0.000 1.732 318 M HN 0.587 nan 8.290 nan 0.000 0.504 319 S N -0.159 115.540 115.700 -0.002 0.000 2.559 319 S HA 0.452 4.922 4.470 0.000 0.000 0.226 319 S C 0.417 175.020 174.600 0.005 0.000 1.000 319 S CA 0.382 58.580 58.200 -0.004 0.000 0.948 319 S CB -0.303 62.903 63.200 0.010 0.000 0.870 319 S HN 1.257 nan 8.310 nan 0.000 0.497 320 S N 0.075 115.781 115.700 0.010 0.000 2.625 320 S HA 0.611 5.081 4.470 0.000 0.000 0.271 320 S C 0.139 174.750 174.600 0.018 0.000 1.161 320 S CA -0.785 57.423 58.200 0.014 0.000 0.820 320 S CB 0.969 64.180 63.200 0.018 0.000 1.137 320 S HN 0.069 nan 8.310 nan 0.000 0.470 321 L N 1.384 122.620 121.223 0.021 0.000 2.072 321 L HA 0.247 4.587 4.340 0.000 0.000 0.205 321 L C 2.520 179.409 176.870 0.032 0.000 1.079 321 L CA 2.185 57.043 54.840 0.029 0.000 0.752 321 L CB -0.880 41.197 42.059 0.029 0.000 0.906 321 L HN 1.003 nan 8.230 nan 0.000 0.436 322 E N -0.805 119.411 120.200 0.026 0.000 2.160 322 E HA -0.289 4.061 4.350 0.000 0.000 0.195 322 E C 1.980 178.597 176.600 0.028 0.000 0.991 322 E CA 1.545 57.961 56.400 0.026 0.000 0.810 322 E CB -0.010 29.702 29.700 0.020 0.000 0.742 322 E HN 0.695 nan 8.360 nan 0.000 0.466 323 Q N -0.059 119.758 119.800 0.029 0.000 2.123 323 Q HA -0.133 4.207 4.340 0.000 0.000 0.199 323 Q C 2.349 178.374 176.000 0.041 0.000 0.966 323 Q CA 0.933 56.755 55.803 0.032 0.000 0.845 323 Q CB -0.052 28.704 28.738 0.030 0.000 0.907 323 Q HN 0.246 nan 8.270 nan 0.000 0.439 324 L N 1.502 122.751 121.223 0.044 0.000 2.005 324 L HA -0.175 4.165 4.340 0.000 0.000 0.207 324 L C 2.405 179.316 176.870 0.069 0.000 1.072 324 L CA 2.719 57.595 54.840 0.060 0.000 0.744 324 L CB -0.976 41.122 42.059 0.066 0.000 0.895 324 L HN 0.234 nan 8.230 nan 0.000 0.433 325 E N -0.484 119.752 120.200 0.060 0.000 2.097 325 E HA -0.361 3.989 4.350 0.000 0.000 0.196 325 E C 2.165 178.794 176.600 0.047 0.000 1.000 325 E CA 1.781 58.214 56.400 0.054 0.000 0.804 325 E CB -1.032 28.694 29.700 0.043 0.000 0.740 325 E HN 0.784 nan 8.360 nan 0.000 0.454 326 Q N -0.116 119.709 119.800 0.042 0.000 2.096 326 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 326 Q C 2.054 178.081 176.000 0.045 0.000 0.982 326 Q CA 1.856 57.682 55.803 0.038 0.000 0.850 326 Q CB -0.060 28.698 28.738 0.034 0.000 0.901 326 Q HN 0.539 nan 8.270 nan 0.000 0.422 327 N N 0.159 118.892 118.700 0.055 0.000 2.173 327 N HA -0.077 4.663 4.740 0.000 0.000 0.184 327 N C 1.854 177.399 175.510 0.059 0.000 1.025 327 N CA 0.819 53.909 53.050 0.066 0.000 0.852 327 N CB -0.280 38.253 38.487 0.077 0.000 0.998 327 N HN 0.242 nan 8.380 nan 0.000 0.427 328 L N 0.955 122.217 121.223 0.065 0.000 2.127 328 L HA -0.155 4.185 4.340 0.000 0.000 0.211 328 L C 2.335 179.221 176.870 0.027 0.000 1.089 328 L CA 1.026 55.903 54.840 0.061 0.000 0.757 328 L CB -0.415 41.706 42.059 0.103 0.000 0.899 328 L HN 0.130 nan 8.230 nan 0.000 0.434 329 A N -0.025 122.811 122.820 0.028 0.000 1.858 329 A HA -0.183 4.137 4.320 0.000 0.000 0.216 329 A C 2.537 180.121 177.584 0.000 0.000 1.190 329 A CA 1.701 53.747 52.037 0.015 0.000 0.617 329 A CB -0.797 18.217 19.000 0.024 0.000 0.827 329 A HN 0.391 nan 8.150 nan 0.000 0.443 330 A N -0.190 122.637 122.820 0.012 0.000 1.978 330 A HA 0.123 4.444 4.320 0.000 0.000 0.220 330 A C 2.458 180.008 177.584 -0.058 0.000 1.170 330 A CA 2.119 54.168 52.037 0.019 0.000 0.636 330 A CB -0.964 18.073 19.000 0.061 0.000 0.810 330 A HN 1.097 nan 8.150 nan 0.000 0.448 331 A N -0.078 122.641 122.820 -0.169 0.000 1.908 331 A HA -0.200 4.120 4.320 0.000 0.000 0.218 331 A C 1.893 179.181 177.584 -0.493 0.000 1.181 331 A CA 1.728 53.402 52.037 -0.604 0.000 0.627 331 A CB -0.476 18.220 19.000 -0.508 0.000 0.818 331 A HN 0.649 nan 8.150 nan 0.000 0.445 332 E N 0.063 120.144 120.200 -0.197 0.000 2.371 332 E HA 0.001 4.351 4.350 0.000 0.000 0.194 332 E C 0.262 176.856 176.600 -0.010 0.000 1.012 332 E CA -0.118 56.225 56.400 -0.095 0.000 0.860 332 E CB 0.048 29.720 29.700 -0.046 0.000 0.811 332 E HN 0.696 nan 8.360 nan 0.000 0.502 333 E N 0.604 120.811 120.200 0.012 0.000 2.438 333 E HA 0.103 4.453 4.350 0.000 0.000 0.261 333 E C 0.455 177.141 176.600 0.143 0.000 1.103 333 E CA -0.103 56.336 56.400 0.065 0.000 0.959 333 E CB 0.539 30.280 29.700 0.068 0.000 0.958 333 E HN 0.128 nan 8.360 nan 0.000 0.447 334 G N 1.492 110.320 108.800 0.048 0.000 2.535 334 G HA2 0.289 4.249 3.960 0.000 0.000 0.282 334 G HA3 0.289 4.249 3.960 0.000 0.000 0.282 334 G C -2.305 172.351 174.900 -0.406 0.000 1.350 334 G CA -0.889 44.121 45.100 -0.149 0.000 1.039 334 G HN 0.337 nan 8.290 nan 0.000 0.509 335 P HA 0.259 nan 4.420 nan 0.000 0.274 335 P C -0.439 176.933 177.300 0.119 0.000 1.260 335 P CA -0.262 62.620 63.100 -0.363 0.000 0.793 335 P CB 0.863 32.347 31.700 -0.359 0.000 1.048 336 L N -0.004 121.458 121.223 0.399 0.000 2.334 336 L HA 0.344 4.685 4.340 0.000 0.000 0.272 336 L C 1.020 178.019 176.870 0.215 0.000 1.020 336 L CA -1.155 53.852 54.840 0.279 0.000 0.812 336 L CB 0.584 42.748 42.059 0.175 0.000 1.264 336 L HN 0.271 nan 8.230 nan 0.000 0.439 337 E N 1.766 122.126 120.200 0.266 0.000 2.437 337 E HA -0.025 4.326 4.350 0.000 0.000 0.263 337 E C -1.690 174.972 176.600 0.103 0.000 1.030 337 E CA -1.168 55.324 56.400 0.153 0.000 0.934 337 E CB 0.562 30.346 29.700 0.142 0.000 0.943 337 E HN 0.337 nan 8.360 nan 0.000 0.444 338 P HA -0.122 nan 4.420 nan 0.000 0.218 338 P C 0.957 178.291 177.300 0.056 0.000 1.149 338 P CA 1.556 64.692 63.100 0.060 0.000 0.817 338 P CB 0.187 31.923 31.700 0.060 0.000 0.785 339 A N -0.599 122.256 122.820 0.058 0.000 1.972 339 A HA -0.125 4.195 4.320 0.000 0.000 0.219 339 A C 2.291 179.900 177.584 0.041 0.000 1.169 339 A CA 1.554 53.620 52.037 0.048 0.000 0.635 339 A CB -1.580 17.447 19.000 0.045 0.000 0.810 339 A HN 0.060 nan 8.150 nan 0.000 0.446 340 V N -0.627 119.322 119.914 0.059 0.000 2.379 340 V HA -0.172 3.948 4.120 0.000 0.000 0.245 340 V C 2.540 178.671 176.094 0.062 0.000 1.044 340 V CA 1.741 64.050 62.300 0.015 0.000 1.036 340 V CB -0.517 31.331 31.823 0.041 0.000 0.664 340 V HN 0.357 nan 8.190 nan 0.000 0.453 341 V N 0.386 120.361 119.914 0.102 0.000 2.469 341 V HA -0.265 3.856 4.120 0.000 0.000 0.251 341 V C 2.234 178.440 176.094 0.187 0.000 1.064 341 V CA 2.089 64.497 62.300 0.179 0.000 1.066 341 V CB -0.717 31.078 31.823 -0.048 0.000 0.667 341 V HN 0.577 nan 8.190 nan 0.000 0.461 342 D N 0.397 120.859 120.400 0.103 0.000 2.144 342 D HA -0.094 4.546 4.640 0.000 0.000 0.200 342 D C 2.235 178.566 176.300 0.052 0.000 0.978 342 D CA 1.578 55.627 54.000 0.082 0.000 0.833 342 D CB -0.206 40.630 40.800 0.060 0.000 0.961 342 D HN 0.468 nan 8.370 nan 0.000 0.470 343 A N 0.317 123.141 122.820 0.006 0.000 1.898 343 A HA -0.129 4.191 4.320 0.000 0.000 0.216 343 A C 2.021 179.556 177.584 -0.082 0.000 1.181 343 A CA 0.765 52.760 52.037 -0.070 0.000 0.620 343 A CB -0.884 18.023 19.000 -0.155 0.000 0.819 343 A HN 0.076 nan 8.150 nan 0.000 0.442 344 F N 0.517 120.428 119.950 -0.065 0.000 2.095 344 F HA -0.210 4.317 4.527 0.000 0.000 0.298 344 F C 2.238 177.961 175.800 -0.128 0.000 1.104 344 F CA 1.805 59.713 58.000 -0.154 0.000 1.232 344 F CB -0.806 38.042 39.000 -0.253 0.000 0.987 344 F HN 0.296 nan 8.300 nan 0.000 0.475 345 N N 0.029 118.816 118.700 0.146 0.000 2.104 345 N HA -0.224 4.516 4.740 0.000 0.000 0.190 345 N C 2.032 177.426 175.510 -0.194 0.000 1.024 345 N CA 1.951 55.004 53.050 0.006 0.000 0.853 345 N CB -0.467 38.040 38.487 0.034 0.000 1.008 345 N HN 0.396 nan 8.380 nan 0.000 0.424 346 Q N -0.099 119.658 119.800 -0.072 0.000 2.124 346 Q HA 0.090 4.430 4.340 0.000 0.000 0.202 346 Q C 2.270 178.257 176.000 -0.022 0.000 0.977 346 Q CA 1.790 57.577 55.803 -0.027 0.000 0.850 346 Q CB -1.184 27.563 28.738 0.014 0.000 0.901 346 Q HN 0.573 nan 8.270 nan 0.000 0.429 347 A N -0.156 122.654 122.820 -0.018 0.000 1.930 347 A HA -0.074 4.246 4.320 0.000 0.000 0.217 347 A C 2.099 179.689 177.584 0.010 0.000 1.175 347 A CA 1.404 53.432 52.037 -0.014 0.000 0.627 347 A CB -0.875 18.111 19.000 -0.024 0.000 0.815 347 A HN 0.900 nan 8.150 nan 0.000 0.443 348 W N 0.542 121.750 121.300 -0.153 0.000 2.358 348 W HA -0.233 4.427 4.660 0.000 0.000 0.303 348 W C 1.784 178.286 176.519 -0.028 0.000 1.208 348 W CA 1.800 59.059 57.345 -0.143 0.000 1.274 348 W CB -0.617 28.735 29.460 -0.181 0.000 1.138 348 W HN 0.629 nan 8.180 nan 0.000 0.515 349 H N 0.311 119.187 119.070 -0.323 0.000 2.457 349 H HA -0.210 4.346 4.556 0.000 0.000 0.297 349 H C 2.188 177.311 175.328 -0.343 0.000 1.092 349 H CA 1.283 57.070 56.048 -0.435 0.000 1.309 349 H CB -0.091 29.565 29.762 -0.177 0.000 1.382 349 H HN 0.099 nan 8.280 nan 0.000 0.535 350 L N 0.750 121.903 121.223 -0.116 0.000 2.056 350 L HA -0.116 4.224 4.340 0.000 0.000 0.207 350 L C 2.226 178.981 176.870 -0.191 0.000 1.078 350 L CA 1.308 56.066 54.840 -0.138 0.000 0.749 350 L CB -0.130 41.891 42.059 -0.063 0.000 0.901 350 L HN 0.302 nan 8.230 nan 0.000 0.433 351 V N -4.529 115.233 119.914 -0.253 0.000 3.578 351 V HA 0.387 4.507 4.120 0.000 0.000 0.290 351 V C 2.081 177.929 176.094 -0.410 0.000 1.376 351 V CA 0.541 62.651 62.300 -0.317 0.000 1.083 351 V CB -0.529 31.002 31.823 -0.487 0.000 0.911 351 V HN 0.215 nan 8.190 nan 0.000 0.433 352 A N 2.019 124.465 122.820 -0.623 0.000 1.940 352 A HA -0.239 4.081 4.320 0.000 0.000 0.219 352 A C 2.059 179.446 177.584 -0.327 0.000 1.176 352 A CA 2.374 53.888 52.037 -0.871 0.000 0.631 352 A CB -1.088 17.175 19.000 -1.229 0.000 0.814 352 A HN 1.038 nan 8.150 nan 0.000 0.446 353 H N -2.149 116.766 119.070 -0.258 0.000 2.421 353 H HA 0.274 4.830 4.556 0.000 0.000 0.298 353 H C 1.300 176.602 175.328 -0.043 0.000 1.087 353 H CA 1.544 57.516 56.048 -0.126 0.000 1.330 353 H CB -0.272 29.411 29.762 -0.132 0.000 1.388 353 H HN 0.452 nan 8.280 nan 0.000 0.526 354 E N 1.232 120.946 120.200 -0.810 0.000 2.423 354 E HA 0.255 4.605 4.350 0.000 0.000 0.198 354 E C -0.108 176.436 176.600 -0.093 0.000 1.038 354 E CA 0.104 56.246 56.400 -0.429 0.000 1.011 354 E CB -0.939 28.474 29.700 -0.480 0.000 1.118 354 E HN 0.621 nan 8.360 nan 0.000 0.451 355 C N 2.735 122.018 119.300 -0.029 0.000 2.527 355 C HA 0.630 5.090 4.460 0.000 0.000 0.396 355 C C -2.021 173.032 174.990 0.105 0.000 1.289 355 C CA -1.939 57.162 59.018 0.139 0.000 2.047 355 C CB 0.707 28.611 27.740 0.272 0.000 2.568 355 C HN 0.487 nan 8.230 nan 0.000 0.573 356 P HA 0.150 nan 4.420 nan 0.000 0.271 356 P C -0.704 176.597 177.300 0.002 0.000 1.216 356 P CA 0.051 63.144 63.100 -0.012 0.000 0.776 356 P CB 0.447 32.086 31.700 -0.103 0.000 0.881 357 N N 1.444 120.058 118.700 -0.143 0.000 2.492 357 N HA -0.045 4.695 4.740 0.000 0.000 0.260 357 N C 0.998 176.396 175.510 -0.186 0.000 1.215 357 N CA -0.018 52.837 53.050 -0.325 0.000 0.923 357 N CB -0.099 37.825 38.487 -0.938 0.000 1.092 357 N HN 0.529 nan 8.380 nan 0.000 0.448 358 Y N 0.286 120.595 120.300 0.015 0.000 2.529 358 Y HA 0.237 4.787 4.550 0.000 0.000 0.290 358 Y C -0.208 175.873 175.900 0.301 0.000 1.177 358 Y CA -0.626 57.599 58.100 0.207 0.000 1.305 358 Y CB -0.546 38.107 38.460 0.322 0.000 1.047 358 Y HN 0.320 nan 8.280 nan 0.000 0.522 359 F N -0.710 119.111 119.950 -0.216 0.000 2.565 359 F HA 0.797 5.325 4.527 0.000 0.000 0.313 359 F C -0.324 175.415 175.800 -0.101 0.000 1.091 359 F CA -2.096 55.796 58.000 -0.179 0.000 0.915 359 F CB 1.381 40.139 39.000 -0.403 0.000 1.208 359 F HN -0.316 nan 8.300 nan 0.000 0.453 360 R N 0.000 120.521 120.500 0.035 0.000 2.786 360 R HA 0.000 4.340 4.340 0.000 0.000 0.208 360 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 360 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 360 R HN 0.000 nan 8.270 nan 0.000 0.535