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_B 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 0.000 176.324 176.300 0.040 0.000 0.893 38 R CA 0.000 56.100 56.100 0.000 0.000 0.921 38 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 39 P HA 0.316 nan 4.420 nan 0.000 0.268 39 P C -0.386 177.001 177.300 0.144 0.000 1.204 39 P CA 0.250 63.392 63.100 0.069 0.000 0.768 39 P CB 1.019 32.714 31.700 -0.009 0.000 0.842 40 A N 3.374 126.248 122.820 0.090 0.000 2.409 40 A HA 0.427 4.747 4.320 0.000 0.000 0.246 40 A C 0.264 177.908 177.584 0.101 0.000 1.099 40 A CA 0.217 52.313 52.037 0.099 0.000 0.789 40 A CB -0.212 18.811 19.000 0.037 0.000 1.053 40 A HN 0.555 nan 8.150 nan 0.000 0.503 41 T N 0.450 115.059 114.554 0.092 0.000 2.841 41 T HA 0.535 4.885 4.350 0.000 0.000 0.285 41 T C -0.706 174.038 174.700 0.072 0.000 0.991 41 T CA -0.312 61.800 62.100 0.019 0.000 0.966 41 T CB 1.195 69.916 68.868 -0.245 0.000 0.962 41 T HN 0.510 nan 8.240 nan 0.000 0.438 42 V N 3.578 123.515 119.914 0.038 0.000 2.715 42 V HA 0.522 4.642 4.120 0.000 0.000 0.310 42 V C -0.400 175.647 176.094 -0.078 0.000 1.054 42 V CA -1.081 61.250 62.300 0.051 0.000 0.928 42 V CB 1.983 33.735 31.823 -0.117 0.000 1.007 42 V HN 0.712 nan 8.190 nan 0.000 0.437 43 L N 3.750 124.732 121.223 -0.402 0.000 2.278 43 L HA 0.649 4.989 4.340 0.000 0.000 0.287 43 L C 0.797 177.484 176.870 -0.305 0.000 1.072 43 L CA 0.354 54.788 54.840 -0.677 0.000 0.819 43 L CB 0.568 41.791 42.059 -1.393 0.000 1.176 43 L HN 0.789 nan 8.230 nan 0.000 0.435 44 G N 4.414 113.096 108.800 -0.197 0.000 2.396 44 G HA2 0.433 4.393 3.960 0.000 0.000 0.292 44 G HA3 0.433 4.393 3.960 0.000 0.000 0.292 44 G C 0.383 175.193 174.900 -0.150 0.000 1.106 44 G CA 0.071 45.093 45.100 -0.130 0.000 1.055 44 G HN 1.017 nan 8.290 nan 0.000 0.424 45 A N 3.510 126.262 122.820 -0.114 0.000 2.532 45 A HA 0.277 4.597 4.320 0.000 0.000 0.273 45 A C 1.612 179.115 177.584 -0.133 0.000 1.342 45 A CA -0.088 51.895 52.037 -0.091 0.000 0.929 45 A CB -0.154 18.833 19.000 -0.023 0.000 1.051 45 A HN 0.738 nan 8.150 nan 0.000 0.521 46 M N -0.989 118.414 119.600 -0.329 0.000 2.156 46 M HA -0.051 4.429 4.480 0.000 0.000 0.264 46 M C 1.523 177.618 176.300 -0.342 0.000 1.067 46 M CA 1.725 56.630 55.300 -0.659 0.000 1.131 46 M CB 0.144 32.196 32.600 -0.913 0.000 1.368 46 M HN 0.351 nan 8.290 nan 0.000 0.416 47 E N 0.154 120.223 120.200 -0.220 0.000 2.502 47 E HA 0.117 4.467 4.350 0.000 0.000 0.194 47 E C -0.195 176.358 176.600 -0.079 0.000 1.062 47 E CA 0.143 56.463 56.400 -0.133 0.000 0.867 47 E CB -0.103 29.534 29.700 -0.105 0.000 0.888 47 E HN 0.469 nan 8.360 nan 0.000 0.510 48 M N -0.355 119.202 119.600 -0.073 0.000 2.227 48 M HA 0.187 4.667 4.480 0.000 0.000 0.349 48 M C 1.061 177.348 176.300 -0.021 0.000 1.443 48 M CA 0.840 56.118 55.300 -0.037 0.000 1.110 48 M CB 0.747 33.331 32.600 -0.027 0.000 1.773 48 M HN 0.287 nan 8.290 nan 0.000 0.463 49 G N 2.365 111.156 108.800 -0.015 0.000 2.258 49 G HA2 -0.252 3.708 3.960 0.000 0.000 0.233 49 G HA3 -0.252 3.708 3.960 0.000 0.000 0.233 49 G C 0.865 175.759 174.900 -0.010 0.000 1.006 49 G CA 0.510 45.605 45.100 -0.009 0.000 0.620 49 G HN 0.655 nan 8.290 nan 0.000 0.511 50 R N -0.110 120.380 120.500 -0.017 0.000 1.921 50 R HA 0.421 4.761 4.340 0.000 0.000 0.190 50 R C 2.444 178.739 176.300 -0.009 0.000 1.595 50 R CA 0.519 56.612 56.100 -0.011 0.000 1.236 50 R CB -0.009 30.279 30.300 -0.019 0.000 1.010 50 R HN 0.209 nan 8.270 nan 0.000 0.482 51 R N -0.502 119.988 120.500 -0.015 0.000 2.161 51 R HA 0.218 4.558 4.340 0.000 0.000 0.213 51 R C 0.105 176.403 176.300 -0.005 0.000 1.055 51 R CA 0.657 56.753 56.100 -0.006 0.000 0.996 51 R CB 0.290 30.587 30.300 -0.006 0.000 0.901 51 R HN 0.216 nan 8.270 nan 0.000 0.456 52 M N 1.890 121.482 119.600 -0.012 0.000 2.205 52 M HA 0.151 4.631 4.480 0.000 0.000 0.344 52 M C -0.761 175.536 176.300 -0.005 0.000 1.085 52 M CA -1.046 54.250 55.300 -0.007 0.000 1.001 52 M CB 1.677 34.270 32.600 -0.013 0.000 1.626 52 M HN 0.005 nan 8.290 nan 0.000 0.442 53 D N 2.601 123.001 120.400 -0.000 0.000 2.393 53 D HA 0.242 4.882 4.640 0.000 0.000 0.246 53 D C 1.005 177.306 176.300 0.002 0.000 1.275 53 D CA -0.345 53.656 54.000 0.001 0.000 0.979 53 D CB 0.393 41.195 40.800 0.003 0.000 1.101 53 D HN 0.600 nan 8.370 nan 0.000 0.505 54 A N -0.037 122.785 122.820 0.003 0.000 1.865 54 A HA -0.093 4.227 4.320 0.000 0.000 0.217 54 A C -0.290 177.300 177.584 0.009 0.000 1.191 54 A CA 1.899 53.940 52.037 0.006 0.000 0.623 54 A CB -1.923 17.081 19.000 0.007 0.000 0.826 54 A HN 0.578 nan 8.150 nan 0.000 0.444 55 P HA -0.127 nan 4.420 nan 0.000 0.214 55 P C 1.504 178.812 177.300 0.014 0.000 1.163 55 P CA 2.051 65.159 63.100 0.012 0.000 0.889 55 P CB -0.364 31.343 31.700 0.011 0.000 0.790 56 T N -1.082 113.479 114.554 0.011 0.000 2.788 56 T HA -0.107 4.243 4.350 0.000 0.000 0.268 56 T C 1.995 176.702 174.700 0.012 0.000 1.044 56 T CA 1.690 63.797 62.100 0.012 0.000 1.139 56 T CB -0.842 68.031 68.868 0.009 0.000 0.867 56 T HN 0.092 nan 8.240 nan 0.000 0.454 57 S N 0.990 116.695 115.700 0.007 0.000 2.371 57 S HA 0.067 4.537 4.470 0.000 0.000 0.224 57 S C 2.578 177.187 174.600 0.014 0.000 1.029 57 S CA 0.808 59.010 58.200 0.003 0.000 0.978 57 S CB -0.448 62.750 63.200 -0.003 0.000 0.833 57 S HN 0.586 nan 8.310 nan 0.000 0.466 58 A N 1.638 124.469 122.820 0.019 0.000 1.902 58 A HA 0.078 4.398 4.320 0.000 0.000 0.217 58 A C 2.339 179.946 177.584 0.038 0.000 1.181 58 A CA 1.734 53.788 52.037 0.029 0.000 0.623 58 A CB -1.092 17.924 19.000 0.026 0.000 0.818 58 A HN 0.507 nan 8.150 nan 0.000 0.443 59 A N -0.627 122.213 122.820 0.034 0.000 1.883 59 A HA -0.043 4.277 4.320 0.000 0.000 0.217 59 A C 2.253 179.869 177.584 0.054 0.000 1.186 59 A CA 1.877 53.938 52.037 0.040 0.000 0.624 59 A CB -1.001 18.018 19.000 0.031 0.000 0.822 59 A HN 0.398 nan 8.150 nan 0.000 0.444 60 V N -0.145 119.798 119.914 0.048 0.000 2.343 60 V HA -0.227 3.893 4.120 0.000 0.000 0.247 60 V C 2.776 178.930 176.094 0.099 0.000 1.051 60 V CA 2.492 64.829 62.300 0.061 0.000 1.036 60 V CB -1.121 30.718 31.823 0.026 0.000 0.654 60 V HN 0.652 nan 8.190 nan 0.000 0.451 61 T N -0.001 114.600 114.554 0.078 0.000 2.746 61 T HA -0.202 4.148 4.350 0.000 0.000 0.267 61 T C 2.332 177.139 174.700 0.177 0.000 1.039 61 T CA 2.051 64.225 62.100 0.122 0.000 1.142 61 T CB -0.462 68.451 68.868 0.075 0.000 0.866 61 T HN 0.641 nan 8.240 nan 0.000 0.444 62 R N 1.310 121.880 120.500 0.117 0.000 2.083 62 R HA 0.201 4.541 4.340 0.000 0.000 0.237 62 R C 2.702 179.067 176.300 0.110 0.000 1.137 62 R CA 1.984 58.143 56.100 0.099 0.000 0.951 62 R CB -1.561 28.778 30.300 0.065 0.000 0.851 62 R HN 0.537 nan 8.270 nan 0.000 0.434 63 A N -0.029 122.863 122.820 0.120 0.000 1.877 63 A HA 0.000 4.320 4.320 0.000 0.000 0.216 63 A C 2.267 179.948 177.584 0.163 0.000 1.186 63 A CA 1.590 53.697 52.037 0.117 0.000 0.620 63 A CB -0.650 18.417 19.000 0.111 0.000 0.822 63 A HN 0.707 nan 8.150 nan 0.000 0.443 64 F N 0.683 120.673 119.950 0.067 0.000 2.095 64 F HA -0.166 4.362 4.527 0.000 0.000 0.298 64 F C 1.880 177.759 175.800 0.132 0.000 1.104 64 F CA 1.937 60.001 58.000 0.106 0.000 1.232 64 F CB -0.264 38.782 39.000 0.075 0.000 0.987 64 F HN 0.141 nan 8.300 nan 0.000 0.475 65 L N 0.220 121.512 121.223 0.115 0.000 2.156 65 L HA -0.078 4.262 4.340 0.000 0.000 0.208 65 L C 2.721 179.546 176.870 -0.074 0.000 1.095 65 L CA 1.335 56.163 54.840 -0.019 0.000 0.770 65 L CB -1.548 40.573 42.059 0.104 0.000 0.914 65 L HN 0.301 nan 8.230 nan 0.000 0.439 66 E N 0.362 120.548 120.200 -0.023 0.000 2.515 66 E HA -0.122 4.228 4.350 0.000 0.000 0.201 66 E C 1.903 178.455 176.600 -0.080 0.000 1.071 66 E CA 0.545 56.923 56.400 -0.036 0.000 0.880 66 E CB -0.432 29.268 29.700 -0.000 0.000 0.828 66 E HN 0.306 nan 8.360 nan 0.000 0.540 67 R N -1.140 119.280 120.500 -0.133 0.000 2.359 67 R HA 0.241 4.581 4.340 0.000 0.000 0.231 67 R C 1.522 177.560 176.300 -0.438 0.000 0.913 67 R CA 0.476 56.445 56.100 -0.218 0.000 1.075 67 R CB 0.177 30.401 30.300 -0.126 0.000 1.087 67 R HN 0.594 nan 8.270 nan 0.000 0.515 68 G N 1.095 109.682 108.800 -0.355 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 0.231 174.878 174.900 -0.422 0.000 0.977 68 G CA 0.123 45.018 45.100 -0.343 0.000 0.641 68 G HN 0.396 nan 8.290 nan 0.000 0.533 69 H N -0.521 118.311 119.070 -0.397 0.000 2.597 69 H HA 0.526 5.082 4.556 0.000 0.000 0.370 69 H C 1.170 176.303 175.328 -0.325 0.000 1.281 69 H CA 0.954 56.703 56.048 -0.499 0.000 1.422 69 H CB 1.473 30.579 29.762 -1.093 0.000 1.524 69 H HN 0.174 nan 8.280 nan 0.000 0.607 70 T N -0.803 113.803 114.554 0.087 0.000 3.048 70 T HA 0.028 4.378 4.350 0.000 0.000 0.254 70 T C 0.202 175.078 174.700 0.294 0.000 0.942 70 T CA -0.052 62.149 62.100 0.169 0.000 0.931 70 T CB 0.486 69.417 68.868 0.106 0.000 1.220 70 T HN 0.597 nan 8.240 nan 0.000 0.503 71 E N 0.767 121.184 120.200 0.362 0.000 2.195 71 E HA 0.622 4.972 4.350 0.000 0.000 0.271 71 E C -1.336 175.386 176.600 0.204 0.000 0.923 71 E CA -0.682 55.873 56.400 0.259 0.000 0.790 71 E CB 1.316 31.135 29.700 0.199 0.000 1.155 71 E HN 0.379 nan 8.360 nan 0.000 0.402 72 I N 2.709 123.346 120.570 0.112 0.000 2.545 72 I HA 0.252 4.422 4.170 0.000 0.000 0.292 72 I C -0.998 175.151 176.117 0.054 0.000 1.040 72 I CA -0.878 60.419 61.300 -0.004 0.000 1.068 72 I CB 2.090 40.079 38.000 -0.018 0.000 1.251 72 I HN 0.537 nan 8.210 nan 0.000 0.424 73 D N 3.960 124.375 120.400 0.025 0.000 2.349 73 D HA 0.479 5.119 4.640 0.000 0.000 0.232 73 D C -0.536 175.824 176.300 0.101 0.000 1.071 73 D CA 0.047 54.098 54.000 0.084 0.000 0.832 73 D CB 1.466 42.308 40.800 0.069 0.000 1.086 73 D HN 0.517 nan 8.370 nan 0.000 0.504 74 T N 1.744 116.376 114.554 0.129 0.000 2.693 74 T HA 0.885 5.235 4.350 0.000 0.000 0.278 74 T C -1.687 173.010 174.700 -0.006 0.000 0.994 74 T CA -0.358 61.861 62.100 0.199 0.000 1.033 74 T CB 1.153 70.108 68.868 0.144 0.000 1.342 74 T HN 0.526 nan 8.240 nan 0.000 0.538 75 A N 0.087 122.790 122.820 -0.194 0.000 2.594 75 A HA 0.587 4.907 4.320 0.000 0.000 0.296 75 A C 0.012 177.482 177.584 -0.190 0.000 1.061 75 A CA -0.559 51.211 52.037 -0.445 0.000 0.689 75 A CB 0.408 18.653 19.000 -1.259 0.000 1.280 75 A HN 0.869 nan 8.150 nan 0.000 0.406 76 F N 1.929 121.798 119.950 -0.134 0.000 2.184 76 F HA -0.147 4.380 4.527 -0.000 0.000 0.301 76 F C 1.567 177.342 175.800 -0.041 0.000 1.076 76 F CA 2.989 60.969 58.000 -0.033 0.000 1.295 76 F CB 0.226 39.244 39.000 0.031 0.000 1.026 76 F HN 0.334 nan 8.300 nan 0.000 0.494 77 V N -0.413 119.427 119.914 -0.124 0.000 3.354 77 V HA 0.014 4.134 4.120 0.000 0.000 0.258 77 V C 0.299 176.363 176.094 -0.050 0.000 1.159 77 V CA -0.026 62.190 62.300 -0.139 0.000 1.125 77 V CB -0.630 31.240 31.823 0.078 0.000 0.774 77 V HN 0.176 nan 8.190 nan 0.000 0.464 78 Y N 1.549 121.813 120.300 -0.059 0.000 2.620 78 Y HA 0.099 4.649 4.550 -0.000 0.000 0.330 78 Y C 1.480 177.331 175.900 -0.082 0.000 1.186 78 Y CA 0.283 58.345 58.100 -0.063 0.000 1.467 78 Y CB 0.374 38.804 38.460 -0.050 0.000 1.262 78 Y HN 0.469 nan 8.280 nan 0.000 0.550 79 S N 0.907 116.669 115.700 0.103 0.000 3.378 79 S HA -0.314 4.156 4.470 0.000 0.000 0.365 79 S C 0.398 174.984 174.600 -0.024 0.000 0.951 79 S CA 0.679 58.896 58.200 0.027 0.000 1.274 79 S CB -2.368 60.839 63.200 0.012 0.000 0.915 79 S HN 1.366 nan 8.310 nan 0.000 0.513 80 E N -0.897 119.265 120.200 -0.063 0.000 2.604 80 E HA 0.006 4.356 4.350 0.000 0.000 0.255 80 E C 1.528 178.020 176.600 -0.180 0.000 1.164 80 E CA 1.788 58.105 56.400 -0.139 0.000 0.737 80 E CB -2.535 27.102 29.700 -0.105 0.000 1.317 80 E HN 2.807 nan 8.360 nan 0.000 0.417 81 G N -3.920 104.772 108.800 -0.181 0.000 2.194 81 G HA2 0.021 3.981 3.960 0.000 0.000 0.236 81 G HA3 0.021 3.981 3.960 0.000 0.000 0.236 81 G C 1.361 176.216 174.900 -0.075 0.000 0.987 81 G CA 1.482 46.476 45.100 -0.178 0.000 0.635 81 G HN 2.100 nan 8.290 nan 0.000 0.520 82 Q N 0.216 119.988 119.800 -0.046 0.000 2.224 82 Q HA 0.263 4.603 4.340 0.000 0.000 0.203 82 Q C 2.724 178.723 176.000 -0.001 0.000 0.970 82 Q CA 2.454 58.245 55.803 -0.020 0.000 0.865 82 Q CB -0.636 28.092 28.738 -0.018 0.000 0.922 82 Q HN 1.392 nan 8.270 nan 0.000 0.445 83 S N 0.274 115.984 115.700 0.017 0.000 2.344 83 S HA -0.221 4.249 4.470 0.000 0.000 0.217 83 S C 1.969 176.592 174.600 0.039 0.000 1.033 83 S CA 1.637 59.861 58.200 0.040 0.000 1.017 83 S CB -0.277 62.984 63.200 0.102 0.000 0.941 83 S HN 0.770 nan 8.310 nan 0.000 0.430 84 E N -0.213 120.011 120.200 0.040 0.000 2.118 84 E HA -0.122 4.228 4.350 0.000 0.000 0.195 84 E C 2.133 178.752 176.600 0.031 0.000 0.992 84 E CA 1.711 58.136 56.400 0.042 0.000 0.804 84 E CB -0.327 29.400 29.700 0.045 0.000 0.741 84 E HN 0.597 nan 8.360 nan 0.000 0.458 85 T N 1.069 115.633 114.554 0.017 0.000 2.857 85 T HA -0.066 4.284 4.350 0.000 0.000 0.266 85 T C 1.970 176.680 174.700 0.016 0.000 1.048 85 T CA 0.611 62.720 62.100 0.014 0.000 1.139 85 T CB -0.086 68.784 68.868 0.003 0.000 0.874 85 T HN 0.103 nan 8.240 nan 0.000 0.455 86 I N 0.908 121.487 120.570 0.014 0.000 2.113 86 I HA -0.154 4.016 4.170 0.000 0.000 0.238 86 I C 2.316 178.445 176.117 0.020 0.000 1.070 86 I CA 1.351 62.660 61.300 0.014 0.000 1.332 86 I CB -0.397 37.609 38.000 0.010 0.000 1.044 86 I HN 0.186 nan 8.210 nan 0.000 0.402 87 L N 0.355 121.592 121.223 0.024 0.000 2.042 87 L HA -0.182 4.158 4.340 0.000 0.000 0.210 87 L C 2.630 179.520 176.870 0.034 0.000 1.076 87 L CA 1.632 56.490 54.840 0.030 0.000 0.749 87 L CB -1.257 40.823 42.059 0.036 0.000 0.893 87 L HN 0.361 nan 8.230 nan 0.000 0.432 88 G N -0.545 108.275 108.800 0.033 0.000 2.470 88 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 88 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 88 G C 1.315 176.232 174.900 0.028 0.000 1.121 88 G CA 0.689 45.809 45.100 0.033 0.000 0.766 88 G HN 0.510 nan 8.290 nan 0.000 0.553 89 G N -0.122 108.693 108.800 0.024 0.000 3.434 89 G HA2 0.346 4.306 3.960 0.000 0.000 0.258 89 G HA3 0.346 4.306 3.960 0.000 0.000 0.258 89 G C 0.993 175.906 174.900 0.023 0.000 1.128 89 G CA -0.376 44.737 45.100 0.021 0.000 0.792 89 G HN 0.374 nan 8.290 nan 0.000 0.539 90 L N 0.416 121.655 121.223 0.027 0.000 2.628 90 L HA 0.247 4.587 4.340 0.000 0.000 0.229 90 L C 1.773 178.661 176.870 0.031 0.000 1.137 90 L CA 0.171 55.029 54.840 0.030 0.000 0.909 90 L CB 0.159 42.240 42.059 0.035 0.000 1.137 90 L HN 0.273 nan 8.230 nan 0.000 0.470 91 G N 1.038 109.855 108.800 0.028 0.000 2.341 91 G HA2 -0.291 3.669 3.960 0.000 0.000 0.292 91 G HA3 -0.291 3.669 3.960 0.000 0.000 0.292 91 G C 0.616 175.535 174.900 0.031 0.000 1.021 91 G CA 0.235 45.351 45.100 0.027 0.000 0.905 91 G HN 0.415 nan 8.290 nan 0.000 0.508 92 L N -0.904 120.341 121.223 0.036 0.000 2.612 92 L HA 0.297 4.637 4.340 0.000 0.000 0.230 92 L C 2.218 179.111 176.870 0.039 0.000 1.140 92 L CA 0.385 55.250 54.840 0.042 0.000 0.896 92 L CB -0.406 41.685 42.059 0.053 0.000 1.065 92 L HN 0.759 nan 8.230 nan 0.000 0.447 93 R N 0.621 121.140 120.500 0.032 0.000 3.301 93 R HA -0.201 4.139 4.340 0.000 0.000 0.249 93 R C 0.150 176.469 176.300 0.032 0.000 0.964 93 R CA 1.113 57.229 56.100 0.028 0.000 0.653 93 R CB -3.387 26.927 30.300 0.024 0.000 1.043 93 R HN 0.387 nan 8.270 nan 0.000 0.454 94 L N -0.446 120.799 121.223 0.037 0.000 2.499 94 L HA 0.366 4.706 4.340 0.000 0.000 0.281 94 L C 2.202 179.095 176.870 0.037 0.000 1.234 94 L CA 1.411 56.277 54.840 0.044 0.000 0.839 94 L CB 0.512 42.601 42.059 0.050 0.000 1.104 94 L HN 0.986 nan 8.230 nan 0.000 0.500 95 G N 1.348 110.174 108.800 0.042 0.000 2.270 95 G HA2 -0.259 3.701 3.960 0.000 0.000 0.268 95 G HA3 -0.259 3.701 3.960 0.000 0.000 0.268 95 G C 0.628 175.542 174.900 0.022 0.000 0.982 95 G CA 0.208 45.329 45.100 0.035 0.000 0.628 95 G HN 1.067 nan 8.290 nan 0.000 0.544 96 G N -0.694 108.120 108.800 0.022 0.000 2.651 96 G HA2 0.496 4.456 3.960 0.000 0.000 0.260 96 G HA3 0.496 4.456 3.960 0.000 0.000 0.260 96 G C 1.090 176.000 174.900 0.016 0.000 1.216 96 G CA 0.872 45.981 45.100 0.015 0.000 0.913 96 G HN 0.536 nan 8.290 nan 0.000 0.535 97 S N -0.490 115.217 115.700 0.011 0.000 2.388 97 S HA 0.053 4.523 4.470 0.000 0.000 0.223 97 S C 1.721 176.329 174.600 0.015 0.000 1.034 97 S CA 0.986 59.193 58.200 0.011 0.000 0.963 97 S CB -0.247 62.956 63.200 0.005 0.000 0.827 97 S HN 0.891 nan 8.310 nan 0.000 0.481 98 D N 0.773 121.181 120.400 0.013 0.000 2.671 98 D HA 0.416 5.056 4.640 0.000 0.000 0.228 98 D C -0.355 175.958 176.300 0.021 0.000 1.102 98 D CA 0.023 54.032 54.000 0.015 0.000 1.044 98 D CB -0.753 40.054 40.800 0.012 0.000 1.113 98 D HN 0.396 nan 8.370 nan 0.000 0.480 99 C N 0.419 119.734 119.300 0.026 0.000 2.817 99 C HA 0.731 5.191 4.460 0.000 0.000 0.385 99 C C 1.439 176.453 174.990 0.040 0.000 1.050 99 C CA 0.291 59.330 59.018 0.034 0.000 1.245 99 C CB 0.548 28.310 27.740 0.037 0.000 1.706 99 C HN 0.729 nan 8.230 nan 0.000 0.488 100 R N 2.880 123.406 120.500 0.043 0.000 2.127 100 R HA 0.345 4.685 4.340 0.000 0.000 0.217 100 R C 0.636 176.975 176.300 0.066 0.000 1.074 100 R CA 1.740 57.867 56.100 0.046 0.000 0.991 100 R CB -0.723 29.599 30.300 0.037 0.000 0.895 100 R HN 0.803 nan 8.270 nan 0.000 0.450 101 V N 2.116 122.077 119.914 0.079 0.000 2.583 101 V HA 0.238 4.358 4.120 0.000 0.000 0.287 101 V C -0.091 176.066 176.094 0.105 0.000 1.051 101 V CA -0.728 61.637 62.300 0.108 0.000 1.010 101 V CB 1.587 33.481 31.823 0.118 0.000 0.988 101 V HN 0.363 nan 8.190 nan 0.000 0.478 102 K N 4.284 124.760 120.400 0.125 0.000 2.185 102 K HA 0.598 4.918 4.320 0.000 0.000 0.269 102 K C -0.585 176.094 176.600 0.131 0.000 0.987 102 K CA -0.554 55.806 56.287 0.122 0.000 0.865 102 K CB 1.864 34.443 32.500 0.132 0.000 1.090 102 K HN 0.568 nan 8.250 nan 0.000 0.450 103 I N 1.973 122.614 120.570 0.118 0.000 2.474 103 I HA 0.443 4.613 4.170 0.000 0.000 0.294 103 I C -1.208 174.988 176.117 0.132 0.000 1.005 103 I CA -0.758 60.612 61.300 0.117 0.000 1.113 103 I CB 1.785 39.844 38.000 0.097 0.000 1.289 103 I HN 0.607 nan 8.210 nan 0.000 0.436 104 D N 4.710 125.200 120.400 0.150 0.000 2.505 104 D HA 0.581 5.221 4.640 0.000 0.000 0.249 104 D C -0.555 175.853 176.300 0.180 0.000 1.082 104 D CA -0.182 53.930 54.000 0.187 0.000 0.839 104 D CB 2.036 43.015 40.800 0.298 0.000 1.317 104 D HN 0.499 nan 8.370 nan 0.000 0.497 105 T N 0.467 115.137 114.554 0.195 0.000 2.838 105 T HA 0.714 5.064 4.350 0.000 0.000 0.292 105 T C -1.500 173.287 174.700 0.145 0.000 1.113 105 T CA -0.684 61.511 62.100 0.158 0.000 1.008 105 T CB 1.223 70.199 68.868 0.180 0.000 1.259 105 T HN 0.289 nan 8.240 nan 0.000 0.520 106 K N 0.359 120.780 120.400 0.035 0.000 2.512 106 K HA 0.793 5.113 4.320 0.000 0.000 0.263 106 K C -1.535 175.066 176.600 0.001 0.000 0.966 106 K CA -1.181 55.029 56.287 -0.129 0.000 0.851 106 K CB 2.249 34.535 32.500 -0.356 0.000 1.395 106 K HN 0.624 nan 8.250 nan 0.000 0.440 107 A N 2.335 125.076 122.820 -0.132 0.000 2.331 107 A HA 0.717 5.037 4.320 0.000 0.000 0.320 107 A C -0.312 177.260 177.584 -0.020 0.000 1.138 107 A CA -0.893 51.120 52.037 -0.040 0.000 0.790 107 A CB 0.365 19.354 19.000 -0.019 0.000 1.206 107 A HN 0.770 nan 8.150 nan 0.000 0.470 108 I N 0.239 120.816 120.570 0.011 0.000 2.750 108 I HA 0.718 4.888 4.170 0.000 0.000 0.308 108 I C -2.386 173.691 176.117 -0.066 0.000 1.016 108 I CA -2.776 58.498 61.300 -0.043 0.000 1.098 108 I CB 2.706 40.640 38.000 -0.111 0.000 1.279 108 I HN 0.328 nan 8.210 nan 0.000 0.454 109 P HA 0.370 nan 4.420 nan 0.000 0.257 109 P C -0.498 176.684 177.300 -0.197 0.000 1.737 109 P CA -0.004 63.020 63.100 -0.126 0.000 1.130 109 P CB 0.330 31.947 31.700 -0.138 0.000 1.572 110 L N -0.432 120.609 121.223 -0.303 0.000 2.365 110 L HA 0.473 4.813 4.340 0.000 0.000 0.267 110 L C 0.863 177.414 176.870 -0.531 0.000 1.033 110 L CA -0.808 53.627 54.840 -0.676 0.000 0.802 110 L CB 0.192 41.447 42.059 -1.340 0.000 1.267 110 L HN 0.024 nan 8.230 nan 0.000 0.457 111 F N -0.623 119.344 119.950 0.028 0.000 2.183 111 F HA -0.298 4.229 4.527 -0.000 0.000 0.318 111 F C 1.634 177.445 175.800 0.018 0.000 0.130 111 F CA 0.717 58.736 58.000 0.032 0.000 0.912 111 F CB -1.604 37.430 39.000 0.057 0.000 4.135 111 F HN 0.614 nan 8.300 nan 0.000 0.137 112 G N 0.740 109.681 108.800 0.234 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 0.336 175.275 174.900 0.065 0.000 1.114 112 G CA 0.994 46.157 45.100 0.104 0.000 0.757 112 G HN 0.499 nan 8.290 nan 0.000 0.559 113 N N 0.345 119.101 118.700 0.092 0.000 2.515 113 N HA 0.378 5.118 4.740 0.000 0.000 0.279 113 N C -0.009 175.499 175.510 -0.003 0.000 1.164 113 N CA 0.182 53.259 53.050 0.045 0.000 0.982 113 N CB 1.668 40.202 38.487 0.078 0.000 1.170 113 N HN 0.301 nan 8.380 nan 0.000 0.474 114 S N -0.256 115.439 115.700 -0.009 0.000 2.745 114 S HA 0.510 4.980 4.470 0.000 0.000 0.306 114 S C 0.271 174.858 174.600 -0.023 0.000 1.137 114 S CA -0.835 57.352 58.200 -0.022 0.000 0.900 114 S CB 0.962 64.159 63.200 -0.006 0.000 1.176 114 S HN 0.431 nan 8.310 nan 0.000 0.520 115 L N 0.257 121.465 121.223 -0.025 0.000 2.872 115 L HA 0.336 4.676 4.340 0.000 0.000 0.245 115 L C 0.380 177.248 176.870 -0.003 0.000 1.211 115 L CA -0.212 54.618 54.840 -0.016 0.000 1.013 115 L CB -0.303 41.742 42.059 -0.024 0.000 1.326 115 L HN 0.541 nan 8.230 nan 0.000 0.525 116 K N 0.817 121.219 120.400 0.004 0.000 2.276 116 K HA 0.088 4.408 4.320 0.000 0.000 0.259 116 K C -1.412 175.196 176.600 0.013 0.000 1.001 116 K CA -1.468 54.825 56.287 0.010 0.000 0.927 116 K CB 0.587 33.098 32.500 0.019 0.000 0.969 116 K HN -0.237 nan 8.250 nan 0.000 0.490 117 P HA -0.218 nan 4.420 nan 0.000 0.216 117 P C 0.324 177.622 177.300 -0.005 0.000 1.157 117 P CA 1.456 64.549 63.100 -0.012 0.000 0.880 117 P CB 0.208 31.892 31.700 -0.026 0.000 0.791 118 D N -1.379 119.035 120.400 0.023 0.000 2.084 118 D HA -0.130 4.510 4.640 0.000 0.000 0.194 118 D C 2.187 178.586 176.300 0.164 0.000 0.990 118 D CA 1.419 55.450 54.000 0.051 0.000 0.826 118 D CB -1.052 39.822 40.800 0.123 0.000 0.971 118 D HN 0.037 nan 8.370 nan 0.000 0.453 119 S N -0.356 115.456 115.700 0.187 0.000 2.370 119 S HA -0.118 4.352 4.470 0.000 0.000 0.226 119 S C 2.067 176.726 174.600 0.100 0.000 1.033 119 S CA 0.666 58.981 58.200 0.191 0.000 1.011 119 S CB -0.469 62.774 63.200 0.071 0.000 0.852 119 S HN 0.237 nan 8.310 nan 0.000 0.457 120 L N 1.113 122.366 121.223 0.050 0.000 2.013 120 L HA -0.181 4.159 4.340 0.000 0.000 0.212 120 L C 2.857 179.738 176.870 0.019 0.000 1.073 120 L CA 2.044 56.912 54.840 0.048 0.000 0.753 120 L CB -0.384 41.711 42.059 0.059 0.000 0.890 120 L HN 0.379 nan 8.230 nan 0.000 0.432 121 R N -0.779 119.697 120.500 -0.039 0.000 2.070 121 R HA -0.216 4.124 4.340 0.000 0.000 0.233 121 R C 2.350 178.578 176.300 -0.120 0.000 1.137 121 R CA 1.994 58.016 56.100 -0.131 0.000 0.945 121 R CB -0.552 29.608 30.300 -0.233 0.000 0.845 121 R HN 0.233 nan 8.270 nan 0.000 0.430 122 F N 1.281 121.186 119.950 -0.076 0.000 2.115 122 F HA -0.313 4.214 4.527 0.000 0.000 0.300 122 F C 2.718 178.439 175.800 -0.131 0.000 1.092 122 F CA 1.852 59.807 58.000 -0.074 0.000 1.245 122 F CB -0.156 38.806 39.000 -0.063 0.000 0.995 122 F HN 0.233 nan 8.300 nan 0.000 0.481 123 Q N -0.590 119.163 119.800 -0.077 0.000 2.046 123 Q HA -0.196 4.144 4.340 0.000 0.000 0.200 123 Q C 2.205 178.136 176.000 -0.115 0.000 0.975 123 Q CA 1.353 56.881 55.803 -0.459 0.000 0.836 123 Q CB -0.462 27.877 28.738 -0.667 0.000 0.896 123 Q HN 0.356 nan 8.270 nan 0.000 0.428 124 L N 1.435 122.625 121.223 -0.055 0.000 2.027 124 L HA -0.155 4.185 4.340 0.000 0.000 0.206 124 L C 1.917 178.763 176.870 -0.040 0.000 1.074 124 L CA 1.841 56.628 54.840 -0.088 0.000 0.745 124 L CB -0.464 41.374 42.059 -0.368 0.000 0.898 124 L HN 0.148 nan 8.230 nan 0.000 0.433 125 E N -1.162 119.012 120.200 -0.044 0.000 2.118 125 E HA -0.219 4.131 4.350 0.000 0.000 0.195 125 E C 1.908 178.542 176.600 0.056 0.000 0.992 125 E CA 1.786 58.176 56.400 -0.017 0.000 0.804 125 E CB -0.185 29.486 29.700 -0.048 0.000 0.741 125 E HN 0.564 nan 8.360 nan 0.000 0.458 126 T N 0.471 115.102 114.554 0.127 0.000 2.737 126 T HA -0.098 4.252 4.350 0.000 0.000 0.265 126 T C 2.146 176.957 174.700 0.186 0.000 1.038 126 T CA 1.185 63.403 62.100 0.197 0.000 1.144 126 T CB -0.152 68.928 68.868 0.354 0.000 0.866 126 T HN 0.054 nan 8.240 nan 0.000 0.434 127 S N 1.548 117.380 115.700 0.221 0.000 2.374 127 S HA -0.059 4.411 4.470 0.000 0.000 0.227 127 S C 2.015 176.677 174.600 0.103 0.000 1.037 127 S CA 1.033 59.344 58.200 0.184 0.000 1.024 127 S CB -0.548 62.772 63.200 0.201 0.000 0.861 127 S HN 0.354 nan 8.310 nan 0.000 0.456 128 L N 1.336 122.599 121.223 0.068 0.000 2.005 128 L HA -0.156 4.184 4.340 0.000 0.000 0.207 128 L C 3.066 179.961 176.870 0.041 0.000 1.072 128 L CA 1.741 56.604 54.840 0.039 0.000 0.744 128 L CB -0.923 41.141 42.059 0.008 0.000 0.895 128 L HN 0.391 nan 8.230 nan 0.000 0.433 129 K N 0.544 120.972 120.400 0.047 0.000 2.103 129 K HA -0.194 4.126 4.320 0.000 0.000 0.207 129 K C 2.103 178.730 176.600 0.045 0.000 1.048 129 K CA 1.671 57.984 56.287 0.043 0.000 0.930 129 K CB -0.780 31.750 32.500 0.050 0.000 0.716 129 K HN 0.375 nan 8.250 nan 0.000 0.444 130 R N -0.459 120.075 120.500 0.056 0.000 2.062 130 R HA 0.158 4.498 4.340 0.000 0.000 0.229 130 R C 2.437 178.762 176.300 0.041 0.000 1.128 130 R CA 1.313 57.441 56.100 0.046 0.000 0.960 130 R CB -0.397 29.933 30.300 0.050 0.000 0.855 130 R HN 0.357 nan 8.270 nan 0.000 0.432 131 L N 1.299 122.551 121.223 0.049 0.000 2.551 131 L HA -0.064 4.276 4.340 0.000 0.000 0.228 131 L C 0.229 177.122 176.870 0.038 0.000 1.153 131 L CA 0.529 55.397 54.840 0.047 0.000 0.851 131 L CB -0.351 41.742 42.059 0.057 0.000 0.959 131 L HN 0.293 nan 8.230 nan 0.000 0.451 132 Q N -0.470 119.350 119.800 0.033 0.000 2.463 132 Q HA -0.230 4.110 4.340 0.000 0.000 0.299 132 Q C -0.290 175.724 176.000 0.023 0.000 1.353 132 Q CA 0.664 56.483 55.803 0.026 0.000 0.828 132 Q CB -2.236 26.517 28.738 0.024 0.000 1.157 132 Q HN 0.692 nan 8.270 nan 0.000 0.436 133 C N -3.504 115.810 119.300 0.023 0.000 3.090 133 C HA 0.735 5.195 4.460 0.000 0.000 0.305 133 C C -1.716 173.279 174.990 0.009 0.000 1.292 133 C CA -1.238 57.791 59.018 0.019 0.000 1.482 133 C CB 1.858 29.615 27.740 0.029 0.000 1.897 133 C HN 0.196 nan 8.230 nan 0.000 0.469 134 P HA 0.117 nan 4.420 nan 0.000 0.230 134 P C -0.053 177.234 177.300 -0.020 0.000 1.168 134 P CA 0.899 63.990 63.100 -0.015 0.000 0.793 134 P CB 0.240 31.927 31.700 -0.021 0.000 0.851 135 R N -0.733 119.765 120.500 -0.003 0.000 2.692 135 R HA 0.529 4.869 4.340 0.000 0.000 0.269 135 R C -1.176 175.151 176.300 0.046 0.000 1.030 135 R CA -0.948 55.157 56.100 0.009 0.000 0.882 135 R CB 1.354 31.647 30.300 -0.010 0.000 1.250 135 R HN -0.183 nan 8.270 nan 0.000 0.465 136 V N -0.755 119.207 119.914 0.080 0.000 2.834 136 V HA 0.394 4.514 4.120 0.000 0.000 0.313 136 V C 0.187 176.367 176.094 0.142 0.000 1.060 136 V CA -0.505 61.861 62.300 0.109 0.000 0.989 136 V CB 1.852 33.749 31.823 0.123 0.000 1.041 136 V HN 0.912 nan 8.190 nan 0.000 0.459 137 D N 0.704 121.179 120.400 0.125 0.000 2.249 137 D HA 0.148 4.788 4.640 0.000 0.000 0.205 137 D C 0.020 176.392 176.300 0.120 0.000 0.962 137 D CA 1.137 55.210 54.000 0.122 0.000 0.860 137 D CB 0.869 41.734 40.800 0.107 0.000 0.955 137 D HN 0.396 nan 8.370 nan 0.000 0.505 138 L N 0.006 121.282 121.223 0.088 0.000 2.455 138 L HA 0.425 4.765 4.340 0.000 0.000 0.264 138 L C -2.014 174.820 176.870 -0.060 0.000 0.968 138 L CA -0.902 53.910 54.840 -0.047 0.000 0.827 138 L CB 2.367 44.331 42.059 -0.158 0.000 1.317 138 L HN -0.253 nan 8.230 nan 0.000 0.407 139 F N 4.902 124.577 119.950 -0.458 0.000 2.577 139 F HA 0.568 5.095 4.527 0.000 0.000 0.344 139 F C -1.518 173.954 175.800 -0.547 0.000 1.145 139 F CA -0.635 57.055 58.000 -0.517 0.000 0.996 139 F CB 0.803 39.261 39.000 -0.903 0.000 1.248 139 F HN 0.415 nan 8.300 nan 0.000 0.447 140 Y N 5.097 124.958 120.300 -0.732 0.000 2.320 140 Y HA 0.467 5.017 4.550 0.000 0.000 0.324 140 Y C 0.082 175.463 175.900 -0.865 0.000 1.190 140 Y CA -0.787 56.901 58.100 -0.687 0.000 1.215 140 Y CB 1.121 39.286 38.460 -0.491 0.000 1.221 140 Y HN 0.343 nan 8.280 nan 0.000 0.486 141 L N 3.453 124.432 121.223 -0.408 0.000 2.295 141 L HA 0.151 4.491 4.340 0.000 0.000 0.288 141 L C 1.184 178.041 176.870 -0.020 0.000 1.079 141 L CA -0.036 54.669 54.840 -0.225 0.000 0.830 141 L CB 0.187 42.173 42.059 -0.121 0.000 1.200 141 L HN 0.876 nan 8.230 nan 0.000 0.438 142 H N 3.738 122.710 119.070 -0.164 0.000 2.352 142 H HA 0.023 4.579 4.556 0.000 0.000 0.299 142 H C 0.292 175.531 175.328 -0.149 0.000 1.097 142 H CA 1.280 57.214 56.048 -0.190 0.000 1.311 142 H CB 0.381 30.020 29.762 -0.205 0.000 1.377 142 H HN 0.497 nan 8.280 nan 0.000 0.504 143 M N -1.238 118.373 119.600 0.019 0.000 2.603 143 M HA 0.288 4.768 4.480 0.000 0.000 0.275 143 M C -2.627 173.407 176.300 -0.443 0.000 1.226 143 M CA -2.064 53.112 55.300 -0.207 0.000 0.870 143 M CB 2.837 35.295 32.600 -0.235 0.000 1.716 143 M HN -0.204 nan 8.290 nan 0.000 0.482 144 P HA 0.038 nan 4.420 nan 0.000 0.268 144 P C -1.186 175.729 177.300 -0.642 0.000 1.204 144 P CA 0.189 62.669 63.100 -1.033 0.000 0.768 144 P CB 0.344 31.306 31.700 -1.230 0.000 0.842 145 D N 1.807 121.961 120.400 -0.410 0.000 2.493 145 D HA 0.047 4.687 4.640 0.000 0.000 0.235 145 D C 0.720 176.897 176.300 -0.204 0.000 1.117 145 D CA -0.277 53.571 54.000 -0.254 0.000 0.930 145 D CB -0.196 40.535 40.800 -0.116 0.000 1.010 145 D HN 0.335 nan 8.370 nan 0.000 0.514 146 H N 1.021 120.051 119.070 -0.067 0.000 2.560 146 H HA -0.059 4.498 4.556 0.000 0.000 0.283 146 H C 1.539 176.863 175.328 -0.008 0.000 1.028 146 H CA 1.011 57.040 56.048 -0.031 0.000 1.221 146 H CB 0.141 29.887 29.762 -0.028 0.000 1.363 146 H HN 0.366 nan 8.280 nan 0.000 0.594 147 S N -0.767 114.974 115.700 0.067 0.000 2.540 147 S HA 0.082 4.552 4.470 0.000 0.000 0.218 147 S C 0.650 175.270 174.600 0.034 0.000 0.977 147 S CA -0.409 57.819 58.200 0.048 0.000 0.918 147 S CB 0.418 63.634 63.200 0.026 0.000 0.806 147 S HN 0.032 nan 8.310 nan 0.000 0.496 148 T N 4.388 118.958 114.554 0.026 0.000 2.840 148 T HA 0.514 4.864 4.350 0.000 0.000 0.287 148 T C -3.067 171.656 174.700 0.038 0.000 0.991 148 T CA -1.305 60.810 62.100 0.025 0.000 0.964 148 T CB 1.635 70.508 68.868 0.008 0.000 0.954 148 T HN 0.011 nan 8.240 nan 0.000 0.438 149 P HA 0.034 nan 4.420 nan 0.000 0.262 149 P C 1.115 178.452 177.300 0.062 0.000 1.182 149 P CA -0.118 63.020 63.100 0.065 0.000 0.761 149 P CB 0.615 32.354 31.700 0.065 0.000 0.795 150 V N 3.699 123.659 119.914 0.077 0.000 2.594 150 V HA -0.241 3.879 4.120 0.000 0.000 0.253 150 V C 1.966 178.107 176.094 0.079 0.000 1.069 150 V CA 1.871 64.216 62.300 0.074 0.000 1.082 150 V CB -0.704 31.171 31.823 0.087 0.000 0.680 150 V HN 0.570 nan 8.190 nan 0.000 0.469 151 E N -0.285 119.985 120.200 0.116 0.000 2.049 151 E HA -0.302 4.048 4.350 0.000 0.000 0.198 151 E C 2.164 178.797 176.600 0.055 0.000 1.007 151 E CA 2.049 58.556 56.400 0.177 0.000 0.809 151 E CB -0.157 29.661 29.700 0.198 0.000 0.749 151 E HN 0.733 nan 8.360 nan 0.000 0.450 152 E N -0.300 119.918 120.200 0.029 0.000 2.070 152 E HA -0.181 4.169 4.350 0.000 0.000 0.197 152 E C 2.172 178.723 176.600 -0.082 0.000 1.004 152 E CA 1.707 58.093 56.400 -0.024 0.000 0.805 152 E CB -0.101 29.601 29.700 0.003 0.000 0.744 152 E HN 0.219 nan 8.360 nan 0.000 0.451 153 T N 1.562 116.085 114.554 -0.051 0.000 2.674 153 T HA -0.145 4.205 4.350 0.000 0.000 0.265 153 T C 2.007 176.637 174.700 -0.118 0.000 1.039 153 T CA 0.957 63.023 62.100 -0.057 0.000 1.150 153 T CB -0.261 68.594 68.868 -0.022 0.000 0.864 153 T HN 0.077 nan 8.240 nan 0.000 0.427 154 L N 0.430 121.560 121.223 -0.155 0.000 2.046 154 L HA -0.065 4.275 4.340 0.000 0.000 0.208 154 L C 2.881 179.387 176.870 -0.607 0.000 1.077 154 L CA 1.335 56.040 54.840 -0.225 0.000 0.747 154 L CB -0.524 41.524 42.059 -0.019 0.000 0.896 154 L HN 0.159 nan 8.230 nan 0.000 0.432 155 R N 0.387 120.266 120.500 -1.036 0.000 2.103 155 R HA -0.232 4.108 4.340 0.000 0.000 0.242 155 R C 2.286 178.298 176.300 -0.480 0.000 1.142 155 R CA 1.697 57.095 56.100 -1.169 0.000 0.960 155 R CB -0.270 29.588 30.300 -0.738 0.000 0.858 155 R HN 0.373 nan 8.270 nan 0.000 0.439 156 A N 0.085 122.741 122.820 -0.273 0.000 1.930 156 A HA -0.156 4.164 4.320 0.000 0.000 0.217 156 A C 2.462 180.023 177.584 -0.039 0.000 1.175 156 A CA 1.480 53.444 52.037 -0.122 0.000 0.627 156 A CB -0.781 18.176 19.000 -0.072 0.000 0.815 156 A HN 0.596 nan 8.150 nan 0.000 0.443 157 C N -1.784 117.513 119.300 -0.006 0.000 2.429 157 C HA -0.072 4.388 4.460 0.000 0.000 0.277 157 C C 2.603 177.737 174.990 0.239 0.000 1.262 157 C CA 1.265 60.400 59.018 0.195 0.000 1.733 157 C CB -1.469 26.376 27.740 0.174 0.000 2.010 157 C HN 0.822 nan 8.230 nan 0.000 0.483 158 H N 0.733 119.761 119.070 -0.069 0.000 2.290 158 H HA -0.174 4.382 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 2.278 58.290 56.048 -0.060 0.000 1.291 158 H CB -0.444 29.154 29.762 -0.272 0.000 1.369 158 H HN 0.481 nan 8.280 nan 0.000 0.492 159 Q N -0.341 119.400 119.800 -0.098 0.000 2.181 159 Q HA -0.132 4.208 4.340 0.000 0.000 0.205 159 Q C 2.258 178.168 176.000 -0.151 0.000 0.980 159 Q CA 1.564 57.285 55.803 -0.137 0.000 0.862 159 Q CB -0.037 28.648 28.738 -0.088 0.000 0.905 159 Q HN 0.531 nan 8.270 nan 0.000 0.429 160 L N -1.165 120.010 121.223 -0.081 0.000 2.179 160 L HA -0.139 4.201 4.340 0.000 0.000 0.208 160 L C 2.305 179.019 176.870 -0.261 0.000 1.096 160 L CA 1.009 55.798 54.840 -0.083 0.000 0.779 160 L CB -0.335 41.766 42.059 0.070 0.000 0.922 160 L HN 0.339 nan 8.230 nan 0.000 0.443 161 H N -0.150 118.610 119.070 -0.517 0.000 2.357 161 H HA -0.127 4.429 4.556 0.000 0.000 0.301 161 H C 2.273 177.283 175.328 -0.531 0.000 1.082 161 H CA 1.330 56.849 56.048 -0.880 0.000 1.342 161 H CB 0.224 29.502 29.762 -0.807 0.000 1.389 161 H HN 0.154 nan 8.280 nan 0.000 0.511 162 Q N 0.489 119.990 119.800 -0.498 0.000 2.181 162 Q HA -0.157 4.183 4.340 0.000 0.000 0.205 162 Q C 1.569 177.361 176.000 -0.348 0.000 0.980 162 Q CA 1.609 57.154 55.803 -0.432 0.000 0.862 162 Q CB -0.044 28.489 28.738 -0.341 0.000 0.905 162 Q HN 0.739 nan 8.270 nan 0.000 0.429 163 E N -0.758 119.256 120.200 -0.311 0.000 2.489 163 E HA 0.132 4.482 4.350 0.000 0.000 0.193 163 E C 0.640 177.088 176.600 -0.255 0.000 1.057 163 E CA 0.274 56.532 56.400 -0.237 0.000 0.866 163 E CB 0.241 29.832 29.700 -0.182 0.000 0.916 163 E HN 0.464 nan 8.360 nan 0.000 0.500 164 G N 2.169 110.750 108.800 -0.366 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 0.854 175.610 174.900 -0.240 0.000 1.024 164 G CA 0.398 45.295 45.100 -0.337 0.000 0.755 164 G HN 0.141 nan 8.290 nan 0.000 0.507 165 K N -1.047 119.208 120.400 -0.242 0.000 2.366 165 K HA 0.226 4.546 4.320 0.000 0.000 0.198 165 K C 0.851 177.455 176.600 0.007 0.000 1.044 165 K CA 1.322 57.540 56.287 -0.116 0.000 0.973 165 K CB 0.096 32.534 32.500 -0.104 0.000 0.767 165 K HN 0.937 nan 8.250 nan 0.000 0.475 166 F N -4.372 115.518 119.950 -0.099 0.000 2.686 166 F HA 0.311 4.838 4.527 0.000 0.000 0.311 166 F C 0.535 176.393 175.800 0.098 0.000 1.128 166 F CA -1.217 56.771 58.000 -0.020 0.000 0.946 166 F CB 0.606 39.585 39.000 -0.035 0.000 1.336 166 F HN -0.380 nan 8.300 nan 0.000 0.457 167 V N -0.180 119.913 119.914 0.297 0.000 2.403 167 V HA 0.182 4.302 4.120 0.000 0.000 0.239 167 V C 0.312 176.586 176.094 0.299 0.000 1.041 167 V CA 0.931 63.362 62.300 0.219 0.000 1.051 167 V CB -0.229 31.680 31.823 0.143 0.000 0.704 167 V HN 0.767 nan 8.190 nan 0.000 0.472 168 E N 0.062 120.463 120.200 0.334 0.000 2.212 168 E HA 0.483 4.833 4.350 0.000 0.000 0.268 168 E C -1.484 175.200 176.600 0.140 0.000 0.902 168 E CA -0.748 55.763 56.400 0.184 0.000 0.779 168 E CB 2.514 32.229 29.700 0.026 0.000 1.172 168 E HN 0.113 nan 8.360 nan 0.000 0.409 169 L N 1.737 122.989 121.223 0.048 0.000 2.325 169 L HA 0.647 4.987 4.340 0.000 0.000 0.279 169 L C -0.170 176.503 176.870 -0.327 0.000 1.054 169 L CA 0.173 54.912 54.840 -0.169 0.000 0.804 169 L CB 1.400 43.441 42.059 -0.031 0.000 1.200 169 L HN 0.573 nan 8.230 nan 0.000 0.436 170 G N 4.629 113.122 108.800 -0.511 0.000 2.605 170 G HA2 0.673 4.633 3.960 0.000 0.000 0.296 170 G HA3 0.673 4.633 3.960 0.000 0.000 0.296 170 G C -1.762 172.943 174.900 -0.324 0.000 1.304 170 G CA -0.706 44.061 45.100 -0.556 0.000 0.941 170 G HN 0.645 nan 8.290 nan 0.000 0.475 171 L N 0.181 121.288 121.223 -0.193 0.000 2.354 171 L HA 0.812 5.152 4.340 0.000 0.000 0.264 171 L C -0.117 176.555 176.870 -0.330 0.000 1.008 171 L CA -0.995 53.689 54.840 -0.260 0.000 0.819 171 L CB 2.435 44.270 42.059 -0.373 0.000 1.339 171 L HN 0.578 nan 8.230 nan 0.000 0.420 172 S N 0.961 116.523 115.700 -0.229 0.000 2.546 172 S HA 0.391 4.861 4.470 0.000 0.000 0.272 172 S C -0.305 174.293 174.600 -0.004 0.000 1.140 172 S CA -0.539 57.439 58.200 -0.370 0.000 0.920 172 S CB 0.943 63.917 63.200 -0.377 0.000 1.083 172 S HN 0.795 nan 8.310 nan 0.000 0.476 173 N N 1.067 119.825 118.700 0.097 0.000 2.753 173 N HA -0.180 4.560 4.740 0.000 0.000 0.251 173 N C -1.013 174.647 175.510 0.251 0.000 1.097 173 N CA 1.109 54.332 53.050 0.288 0.000 0.786 173 N CB -1.726 36.838 38.487 0.128 0.000 1.137 173 N HN 0.675 nan 8.380 nan 0.000 0.566 174 Y N 0.720 121.164 120.300 0.241 0.000 2.301 174 Y HA 0.477 5.027 4.550 0.000 0.000 0.325 174 Y C 1.233 177.266 175.900 0.222 0.000 1.203 174 Y CA -0.295 57.895 58.100 0.151 0.000 1.255 174 Y CB 0.876 39.380 38.460 0.075 0.000 1.232 174 Y HN 0.146 nan 8.280 nan 0.000 0.501 175 A N 1.878 124.665 122.820 -0.056 0.000 2.445 175 A HA 0.428 4.748 4.320 0.000 0.000 0.242 175 A C 1.361 178.873 177.584 -0.121 0.000 1.075 175 A CA 0.132 51.955 52.037 -0.356 0.000 0.777 175 A CB -0.042 18.367 19.000 -0.985 0.000 1.013 175 A HN 1.051 nan 8.150 nan 0.000 0.493 176 A N 2.190 125.087 122.820 0.129 0.000 1.915 176 A HA -0.215 4.105 4.320 0.000 0.000 0.220 176 A C 1.896 179.526 177.584 0.076 0.000 1.198 176 A CA 2.169 54.280 52.037 0.124 0.000 0.647 176 A CB -1.008 18.104 19.000 0.186 0.000 0.825 176 A HN 1.319 nan 8.150 nan 0.000 0.456 177 W N -0.050 121.267 121.300 0.028 0.000 2.467 177 W HA -0.026 4.634 4.660 -0.000 0.000 0.275 177 W C 1.221 177.756 176.519 0.026 0.000 1.239 177 W CA 0.956 58.310 57.345 0.015 0.000 1.266 177 W CB -0.809 28.646 29.460 -0.009 0.000 1.112 177 W HN 0.496 nan 8.180 nan 0.000 0.576 178 E N 1.244 121.057 120.200 -0.645 0.000 2.106 178 E HA -0.138 4.212 4.350 0.000 0.000 0.192 178 E C 2.412 178.914 176.600 -0.162 0.000 0.984 178 E CA 1.527 57.652 56.400 -0.458 0.000 0.806 178 E CB -0.189 29.224 29.700 -0.478 0.000 0.750 178 E HN 0.093 nan 8.360 nan 0.000 0.458 179 V N 1.599 121.439 119.914 -0.124 0.000 2.295 179 V HA -0.263 3.857 4.120 0.000 0.000 0.246 179 V C 2.408 178.321 176.094 -0.302 0.000 1.049 179 V CA 1.824 64.027 62.300 -0.162 0.000 1.024 179 V CB -0.803 30.982 31.823 -0.063 0.000 0.648 179 V HN 0.298 nan 8.190 nan 0.000 0.447 180 A N -0.224 122.453 122.820 -0.239 0.000 1.908 180 A HA -0.304 4.016 4.320 0.000 0.000 0.218 180 A C 2.298 179.746 177.584 -0.227 0.000 1.181 180 A CA 2.174 54.002 52.037 -0.348 0.000 0.627 180 A CB -0.546 18.496 19.000 0.070 0.000 0.818 180 A HN 0.652 nan 8.150 nan 0.000 0.445 181 E N -0.211 119.955 120.200 -0.056 0.000 2.031 181 E HA -0.191 4.159 4.350 0.000 0.000 0.193 181 E C 1.907 178.471 176.600 -0.059 0.000 0.994 181 E CA 1.440 57.842 56.400 0.004 0.000 0.800 181 E CB -0.252 29.500 29.700 0.086 0.000 0.752 181 E HN 0.653 nan 8.360 nan 0.000 0.447 182 I N 0.617 121.119 120.570 -0.113 0.000 2.163 182 I HA -0.369 3.801 4.170 0.000 0.000 0.243 182 I C 2.619 178.663 176.117 -0.123 0.000 1.085 182 I CA 1.016 62.252 61.300 -0.107 0.000 1.347 182 I CB -0.273 37.618 38.000 -0.181 0.000 1.044 182 I HN 0.373 nan 8.210 nan 0.000 0.408 183 C N 0.099 119.243 119.300 -0.261 0.000 2.425 183 C HA -0.140 4.320 4.460 0.000 0.000 0.277 183 C C 2.982 177.912 174.990 -0.101 0.000 1.280 183 C CA 1.440 60.310 59.018 -0.246 0.000 1.744 183 C CB -1.205 26.189 27.740 -0.576 0.000 1.989 183 C HN 0.521 nan 8.230 nan 0.000 0.491 184 T N 1.401 115.901 114.554 -0.090 0.000 2.821 184 T HA -0.074 4.276 4.350 0.000 0.000 0.267 184 T C 1.720 176.404 174.700 -0.026 0.000 1.046 184 T CA 1.057 63.173 62.100 0.027 0.000 1.139 184 T CB -0.251 68.661 68.868 0.074 0.000 0.871 184 T HN 0.466 nan 8.240 nan 0.000 0.454 185 L N 0.380 121.579 121.223 -0.040 0.000 2.093 185 L HA -0.100 4.240 4.340 0.000 0.000 0.208 185 L C 2.772 179.536 176.870 -0.177 0.000 1.085 185 L CA 0.893 55.687 54.840 -0.077 0.000 0.755 185 L CB -0.539 41.532 42.059 0.021 0.000 0.904 185 L HN 0.394 nan 8.230 nan 0.000 0.435 186 C N -0.405 118.856 119.300 -0.064 0.000 2.453 186 C HA -0.125 4.335 4.460 0.000 0.000 0.277 186 C C 2.737 177.635 174.990 -0.154 0.000 1.262 186 C CA 0.382 59.365 59.018 -0.058 0.000 1.718 186 C CB -0.618 27.166 27.740 0.075 0.000 2.031 186 C HN 0.425 nan 8.230 nan 0.000 0.480 187 K N 1.657 122.007 120.400 -0.084 0.000 2.020 187 K HA -0.202 4.118 4.320 0.000 0.000 0.212 187 K C 2.242 178.755 176.600 -0.146 0.000 1.050 187 K CA 2.231 58.474 56.287 -0.073 0.000 0.929 187 K CB -0.355 32.141 32.500 -0.007 0.000 0.714 187 K HN 0.645 nan 8.250 nan 0.000 0.443 188 S N 0.467 116.063 115.700 -0.173 0.000 2.461 188 S HA -0.015 4.455 4.470 0.000 0.000 0.228 188 S C 1.334 175.735 174.600 -0.332 0.000 1.005 188 S CA 0.806 58.887 58.200 -0.197 0.000 0.942 188 S CB -0.021 63.092 63.200 -0.146 0.000 0.776 188 S HN 0.190 nan 8.310 nan 0.000 0.514 189 N N 1.201 119.557 118.700 -0.574 0.000 2.236 189 N HA 0.227 4.967 4.740 0.000 0.000 0.196 189 N C 1.052 176.004 175.510 -0.930 0.000 1.114 189 N CA 0.658 53.137 53.050 -0.951 0.000 0.859 189 N CB 0.371 37.685 38.487 -1.955 0.000 0.982 189 N HN 0.623 nan 8.380 nan 0.000 0.493 190 G N 0.600 109.082 108.800 -0.530 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 -0.325 174.403 174.900 -0.286 0.000 1.029 190 G CA 0.035 44.954 45.100 -0.301 0.000 0.840 190 G HN 0.195 nan 8.290 nan 0.000 0.505 191 W N -0.913 120.204 121.300 -0.305 0.000 2.332 191 W HA 0.672 5.332 4.660 -0.000 0.000 0.351 191 W C 0.978 177.435 176.519 -0.103 0.000 1.195 191 W CA -2.579 54.509 57.345 -0.429 0.000 1.334 191 W CB 0.228 29.522 29.460 -0.277 0.000 1.206 191 W HN 0.189 nan 8.180 nan 0.000 0.637 192 I N 2.397 123.165 120.570 0.331 0.000 2.683 192 I HA -0.067 4.103 4.170 0.000 0.000 0.286 192 I C -0.314 175.862 176.117 0.099 0.000 1.175 192 I CA -0.126 61.251 61.300 0.129 0.000 1.429 192 I CB 0.249 38.212 38.000 -0.061 0.000 1.371 192 I HN 0.035 nan 8.210 nan 0.000 0.569 193 L N 10.083 131.329 121.223 0.039 0.000 2.350 193 L HA 0.439 4.779 4.340 0.000 0.000 0.275 193 L C -1.970 174.887 176.870 -0.021 0.000 1.099 193 L CA -1.421 53.427 54.840 0.014 0.000 0.808 193 L CB 0.264 42.332 42.059 0.014 0.000 1.149 193 L HN 0.501 nan 8.230 nan 0.000 0.442 194 P HA 0.139 nan 4.420 nan 0.000 0.271 194 P C -0.086 177.168 177.300 -0.076 0.000 1.216 194 P CA -0.208 62.832 63.100 -0.100 0.000 0.776 194 P CB 0.775 32.386 31.700 -0.149 0.000 0.881 195 T N -1.790 112.704 114.554 -0.101 0.000 3.016 195 T HA 0.270 4.620 4.350 0.000 0.000 0.271 195 T C 0.246 174.876 174.700 -0.116 0.000 0.968 195 T CA -0.103 61.951 62.100 -0.077 0.000 0.891 195 T CB -0.024 68.810 68.868 -0.058 0.000 1.149 195 T HN 0.178 nan 8.240 nan 0.000 0.524 196 V N 1.475 121.275 119.914 -0.190 0.000 2.686 196 V HA 0.569 4.689 4.120 0.000 0.000 0.306 196 V C -1.701 174.312 176.094 -0.135 0.000 1.065 196 V CA -1.360 60.777 62.300 -0.272 0.000 0.894 196 V CB 2.065 33.560 31.823 -0.546 0.000 1.004 196 V HN 0.442 nan 8.190 nan 0.000 0.424 197 Y N 3.238 123.430 120.300 -0.181 0.000 2.364 197 Y HA 0.590 5.140 4.550 -0.000 0.000 0.340 197 Y C -0.016 175.753 175.900 -0.219 0.000 0.975 197 Y CA -0.322 57.726 58.100 -0.087 0.000 1.089 197 Y CB 1.852 40.312 38.460 0.001 0.000 1.192 197 Y HN 0.698 nan 8.280 nan 0.000 0.454 198 Q N 4.641 124.201 119.800 -0.401 0.000 2.347 198 Q HA 0.642 4.982 4.340 0.000 0.000 0.262 198 Q C -1.051 174.867 176.000 -0.137 0.000 0.980 198 Q CA -0.652 54.971 55.803 -0.300 0.000 0.867 198 Q CB 1.231 29.712 28.738 -0.427 0.000 1.242 198 Q HN 0.958 nan 8.270 nan 0.000 0.453 199 G N 2.926 111.671 108.800 -0.092 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 -1.286 173.437 174.900 -0.295 0.000 1.334 199 G CA -0.919 44.365 45.100 0.306 0.000 0.934 199 G HN 0.674 nan 8.290 nan 0.000 0.476 200 M N 1.965 121.260 119.600 -0.508 0.000 2.292 200 M HA 0.422 4.902 4.480 0.000 0.000 0.342 200 M C -1.699 174.613 176.300 0.020 0.000 1.538 200 M CA -0.247 54.603 55.300 -0.750 0.000 1.163 200 M CB 0.111 32.570 32.600 -0.236 0.000 1.823 200 M HN 0.503 nan 8.290 nan 0.000 0.462 201 Y N 5.861 126.101 120.300 -0.101 0.000 2.401 201 Y HA 0.482 5.032 4.550 -0.000 0.000 0.330 201 Y C -1.470 174.434 175.900 0.007 0.000 1.071 201 Y CA -1.337 56.782 58.100 0.031 0.000 1.049 201 Y CB 1.217 39.807 38.460 0.217 0.000 1.239 201 Y HN 0.890 nan 8.280 nan 0.000 0.437 202 N N 1.907 120.495 118.700 -0.187 0.000 3.020 202 N HA 0.543 5.283 4.740 0.000 0.000 0.248 202 N C -0.077 174.994 175.510 -0.733 0.000 1.480 202 N CA -0.302 52.516 53.050 -0.387 0.000 0.874 202 N CB 0.579 38.936 38.487 -0.216 0.000 1.433 202 N HN 0.454 nan 8.380 nan 0.000 0.530 203 A N -0.292 121.908 122.820 -1.032 0.000 1.986 203 A HA -0.002 4.318 4.320 0.000 0.000 0.220 203 A C 1.954 178.973 177.584 -0.943 0.000 1.171 203 A CA 2.922 53.885 52.037 -1.790 0.000 0.640 203 A CB -1.330 16.538 19.000 -1.886 0.000 0.811 203 A HN 1.263 nan 8.150 nan 0.000 0.451 204 I N -1.817 118.497 120.570 -0.427 0.000 3.941 204 I HA 0.415 4.585 4.170 0.000 0.000 0.335 204 I C 0.687 176.890 176.117 0.142 0.000 1.402 204 I CA 0.954 62.218 61.300 -0.060 0.000 1.112 204 I CB -0.744 37.248 38.000 -0.014 0.000 1.043 204 I HN 0.129 nan 8.210 nan 0.000 0.395 205 T N 0.923 115.424 114.554 -0.089 0.000 3.089 205 T HA 0.485 4.835 4.350 0.000 0.000 0.340 205 T C 0.308 174.898 174.700 -0.183 0.000 1.008 205 T CA -0.348 61.785 62.100 0.055 0.000 1.096 205 T CB 0.396 69.423 68.868 0.265 0.000 1.024 205 T HN 0.569 nan 8.240 nan 0.000 0.477 206 R N 1.303 121.410 120.500 -0.656 0.000 2.668 206 R HA 0.222 4.562 4.340 0.000 0.000 0.435 206 R C 1.552 177.654 176.300 -0.330 0.000 1.059 206 R CA -0.284 55.443 56.100 -0.621 0.000 1.073 206 R CB 0.566 30.105 30.300 -1.268 0.000 1.401 206 R HN 0.488 nan 8.270 nan 0.000 0.590 207 Q N 1.321 121.119 119.800 -0.003 0.000 2.167 207 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 207 Q C 1.959 177.938 176.000 -0.036 0.000 0.970 207 Q CA 1.771 57.682 55.803 0.181 0.000 0.855 207 Q CB 0.258 29.231 28.738 0.392 0.000 0.911 207 Q HN 0.342 nan 8.270 nan 0.000 0.438 208 V N -1.534 118.193 119.914 -0.311 0.000 2.469 208 V HA -0.266 3.854 4.120 0.000 0.000 0.251 208 V C 1.654 177.333 176.094 -0.692 0.000 1.064 208 V CA 2.093 63.989 62.300 -0.673 0.000 1.066 208 V CB -0.815 30.585 31.823 -0.704 0.000 0.667 208 V HN 0.303 nan 8.190 nan 0.000 0.461 209 E N 0.780 120.501 120.200 -0.798 0.000 2.118 209 E HA -0.182 4.168 4.350 0.000 0.000 0.195 209 E C 2.326 178.744 176.600 -0.303 0.000 0.992 209 E CA 2.037 57.989 56.400 -0.747 0.000 0.804 209 E CB -0.439 28.941 29.700 -0.533 0.000 0.741 209 E HN 0.758 nan 8.360 nan 0.000 0.458 210 T N 0.543 115.014 114.554 -0.138 0.000 2.701 210 T HA -0.118 4.232 4.350 0.000 0.000 0.263 210 T C 1.628 176.334 174.700 0.010 0.000 1.040 210 T CA 1.308 63.401 62.100 -0.010 0.000 1.147 210 T CB -0.048 68.866 68.868 0.077 0.000 0.865 210 T HN 0.201 nan 8.240 nan 0.000 0.426 211 E N -0.547 119.666 120.200 0.021 0.000 2.367 211 E HA 0.219 4.569 4.350 0.000 0.000 0.204 211 E C 1.884 178.503 176.600 0.030 0.000 0.840 211 E CA -0.161 56.273 56.400 0.058 0.000 1.051 211 E CB -0.016 29.762 29.700 0.130 0.000 1.051 211 E HN 0.093 nan 8.360 nan 0.000 0.509 212 L N 0.879 122.068 121.223 -0.057 0.000 2.017 212 L HA -0.122 4.218 4.340 0.000 0.000 0.208 212 L C 1.910 178.764 176.870 -0.027 0.000 1.073 212 L CA 1.755 56.520 54.840 -0.126 0.000 0.745 212 L CB -0.448 41.339 42.059 -0.452 0.000 0.894 212 L HN 0.005 nan 8.230 nan 0.000 0.432 213 F N 0.152 119.916 119.950 -0.310 0.000 2.075 213 F HA -0.076 4.451 4.527 -0.000 0.000 0.297 213 F C -0.112 175.607 175.800 -0.134 0.000 1.113 213 F CA 1.317 59.158 58.000 -0.265 0.000 1.218 213 F CB -2.455 36.351 39.000 -0.322 0.000 0.984 213 F HN 0.145 nan 8.300 nan 0.000 0.472 214 P HA -0.236 nan 4.420 nan 0.000 0.217 214 P C 2.148 179.480 177.300 0.054 0.000 1.158 214 P CA 1.978 65.107 63.100 0.049 0.000 0.887 214 P CB -0.322 31.400 31.700 0.037 0.000 0.792 215 C N -1.215 118.130 119.300 0.074 0.000 2.432 215 C HA -0.112 4.348 4.460 0.000 0.000 0.277 215 C C 2.658 177.775 174.990 0.211 0.000 1.249 215 C CA 0.715 59.834 59.018 0.168 0.000 1.725 215 C CB -1.824 26.009 27.740 0.154 0.000 2.028 215 C HN 0.079 nan 8.230 nan 0.000 0.477 216 L N 0.643 121.895 121.223 0.049 0.000 2.042 216 L HA -0.133 4.207 4.340 0.000 0.000 0.210 216 L C 3.029 179.889 176.870 -0.017 0.000 1.076 216 L CA 1.501 56.341 54.840 0.000 0.000 0.749 216 L CB -0.739 41.219 42.059 -0.167 0.000 0.893 216 L HN 0.322 nan 8.230 nan 0.000 0.432 217 R N -1.004 119.449 120.500 -0.078 0.000 2.120 217 R HA -0.163 4.177 4.340 0.000 0.000 0.234 217 R C 2.162 178.407 176.300 -0.092 0.000 1.123 217 R CA 1.135 57.145 56.100 -0.149 0.000 0.975 217 R CB -0.986 29.217 30.300 -0.161 0.000 0.866 217 R HN 0.543 nan 8.270 nan 0.000 0.446 218 H N -0.319 118.676 119.070 -0.125 0.000 2.357 218 H HA -0.058 4.498 4.556 0.000 0.000 0.301 218 H C 0.927 176.057 175.328 -0.330 0.000 1.082 218 H CA 1.356 57.257 56.048 -0.245 0.000 1.342 218 H CB 0.078 29.648 29.762 -0.320 0.000 1.389 218 H HN 0.084 nan 8.280 nan 0.000 0.511 219 F N -0.252 119.687 119.950 -0.019 0.000 2.765 219 F HA 0.228 4.755 4.527 0.000 0.000 0.302 219 F C 1.765 177.514 175.800 -0.085 0.000 1.111 219 F CA 0.713 58.678 58.000 -0.057 0.000 1.359 219 F CB 0.567 39.580 39.000 0.023 0.000 1.097 219 F HN 0.341 nan 8.300 nan 0.000 0.577 220 G N 0.985 109.797 108.800 0.020 0.000 2.160 220 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 220 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 220 G C -0.208 174.687 174.900 -0.008 0.000 1.022 220 G CA -0.399 44.681 45.100 -0.033 0.000 0.741 220 G HN 0.152 nan 8.290 nan 0.000 0.508 221 L N 0.619 121.848 121.223 0.010 0.000 2.350 221 L HA 0.637 4.977 4.340 0.000 0.000 0.275 221 L C 1.293 178.153 176.870 -0.016 0.000 1.099 221 L CA -0.675 54.166 54.840 0.000 0.000 0.808 221 L CB 0.976 43.053 42.059 0.030 0.000 1.149 221 L HN 0.464 nan 8.230 nan 0.000 0.442 222 R N 1.776 122.273 120.500 -0.004 0.000 2.536 222 R HA 0.534 4.874 4.340 0.000 0.000 0.279 222 R C -1.104 175.244 176.300 0.079 0.000 1.001 222 R CA -0.553 55.579 56.100 0.053 0.000 1.027 222 R CB 0.923 31.290 30.300 0.112 0.000 1.096 222 R HN 0.397 nan 8.270 nan 0.000 0.502 223 F N 2.501 122.454 119.950 0.006 0.000 2.427 223 F HA 0.385 4.912 4.527 -0.000 0.000 0.346 223 F C -1.335 174.684 175.800 0.364 0.000 1.120 223 F CA -0.937 57.096 58.000 0.055 0.000 1.033 223 F CB 1.073 39.914 39.000 -0.264 0.000 1.126 223 F HN 0.392 nan 8.300 nan 0.000 0.462 224 Y N 4.857 124.940 120.300 -0.361 0.000 2.331 224 Y HA 0.597 5.147 4.550 -0.000 0.000 0.338 224 Y C 0.232 175.926 175.900 -0.343 0.000 0.976 224 Y CA -1.871 56.120 58.100 -0.180 0.000 1.137 224 Y CB 1.083 39.514 38.460 -0.048 0.000 1.172 224 Y HN 0.716 nan 8.280 nan 0.000 0.478 225 A N 5.593 128.507 122.820 0.156 0.000 2.328 225 A HA 0.628 4.948 4.320 0.000 0.000 0.284 225 A C -0.616 177.086 177.584 0.197 0.000 1.160 225 A CA -0.302 51.894 52.037 0.266 0.000 0.818 225 A CB -0.402 18.871 19.000 0.454 0.000 1.087 225 A HN 0.612 nan 8.150 nan 0.000 0.504 226 F N 0.521 120.561 119.950 0.150 0.000 2.613 226 F HA 0.611 5.138 4.527 -0.000 0.000 0.342 226 F C 0.404 176.310 175.800 0.177 0.000 1.066 226 F CA -1.359 56.709 58.000 0.113 0.000 1.002 226 F CB 0.640 39.675 39.000 0.058 0.000 1.319 226 F HN 0.720 nan 8.300 nan 0.000 0.495 227 N N 0.200 119.162 118.700 0.438 0.000 2.735 227 N HA -0.144 4.596 4.740 0.000 0.000 0.248 227 N C -2.137 173.440 175.510 0.110 0.000 1.083 227 N CA 0.436 53.671 53.050 0.307 0.000 0.703 227 N CB -0.860 37.879 38.487 0.421 0.000 1.005 227 N HN 0.577 nan 8.380 nan 0.000 0.550 228 P HA -0.128 nan 4.420 nan 0.000 0.222 228 P C 0.827 178.113 177.300 -0.024 0.000 1.147 228 P CA 1.102 64.210 63.100 0.013 0.000 0.790 228 P CB 0.216 31.934 31.700 0.030 0.000 0.780 229 L N -1.271 119.954 121.223 0.004 0.000 2.872 229 L HA 0.431 4.771 4.340 0.000 0.000 0.245 229 L C 0.690 177.520 176.870 -0.067 0.000 1.211 229 L CA -0.348 54.484 54.840 -0.013 0.000 1.013 229 L CB -0.476 41.609 42.059 0.044 0.000 1.326 229 L HN -0.141 nan 8.230 nan 0.000 0.525 230 A N 0.476 123.188 122.820 -0.181 0.000 2.640 230 A HA -0.142 4.178 4.320 0.000 0.000 0.300 230 A C 1.475 178.989 177.584 -0.117 0.000 1.499 230 A CA 0.821 52.507 52.037 -0.584 0.000 0.759 230 A CB -1.860 16.597 19.000 -0.905 0.000 1.048 230 A HN 1.048 nan 8.150 nan 0.000 0.450 231 G N -2.129 106.754 108.800 0.139 0.000 2.155 231 G HA2 0.214 4.174 3.960 0.000 0.000 0.257 231 G HA3 0.214 4.174 3.960 0.000 0.000 0.257 231 G C 1.173 176.268 174.900 0.325 0.000 0.983 231 G CA 0.970 46.177 45.100 0.178 0.000 0.676 231 G HN 2.993 nan 8.290 nan 0.000 0.528 232 G N -1.588 107.376 108.800 0.274 0.000 2.213 232 G HA2 -0.133 3.827 3.960 0.000 0.000 0.226 232 G HA3 -0.133 3.827 3.960 0.000 0.000 0.226 232 G C 1.162 176.275 174.900 0.356 0.000 0.992 232 G CA 0.930 46.223 45.100 0.321 0.000 0.632 232 G HN 1.431 nan 8.290 nan 0.000 0.511 233 L N 0.817 122.215 121.223 0.292 0.000 2.042 233 L HA 0.205 4.545 4.340 0.000 0.000 0.210 233 L C 2.559 179.414 176.870 -0.024 0.000 1.076 233 L CA 2.370 57.234 54.840 0.040 0.000 0.749 233 L CB -0.230 41.690 42.059 -0.231 0.000 0.893 233 L HN 0.410 nan 8.230 nan 0.000 0.432 234 L N -0.943 120.262 121.223 -0.030 0.000 2.610 234 L HA -0.071 4.269 4.340 0.000 0.000 0.232 234 L C 2.154 179.034 176.870 0.017 0.000 1.149 234 L CA 0.915 55.740 54.840 -0.025 0.000 0.872 234 L CB -0.896 41.143 42.059 -0.034 0.000 0.992 234 L HN 0.463 nan 8.230 nan 0.000 0.447 235 T N -3.811 110.763 114.554 0.034 0.000 3.035 235 T HA 0.018 4.368 4.350 0.000 0.000 0.268 235 T C 1.596 176.293 174.700 -0.005 0.000 1.109 235 T CA 0.651 62.763 62.100 0.019 0.000 1.119 235 T CB -0.010 68.867 68.868 0.015 0.000 0.900 235 T HN 0.448 nan 8.240 nan 0.000 0.503 236 G N 2.424 111.223 108.800 -0.002 0.000 2.143 236 G HA2 -0.331 3.629 3.960 0.000 0.000 0.248 236 G HA3 -0.331 3.629 3.960 0.000 0.000 0.248 236 G C 0.691 175.588 174.900 -0.006 0.000 0.991 236 G CA 0.592 45.695 45.100 0.005 0.000 0.689 236 G HN 0.804 nan 8.290 nan 0.000 0.522 237 K N -0.919 119.425 120.400 -0.094 0.000 2.400 237 K HA 0.204 4.524 4.320 0.000 0.000 0.194 237 K C 0.447 176.930 176.600 -0.196 0.000 1.033 237 K CA 0.156 56.324 56.287 -0.198 0.000 1.021 237 K CB 0.223 32.523 32.500 -0.332 0.000 0.808 237 K HN 0.379 nan 8.250 nan 0.000 0.505 238 Y N 1.440 121.818 120.300 0.131 0.000 2.453 238 Y HA 0.504 5.054 4.550 0.000 0.000 0.326 238 Y C 0.519 176.533 175.900 0.189 0.000 1.186 238 Y CA -0.713 57.507 58.100 0.199 0.000 1.200 238 Y CB 1.211 39.809 38.460 0.229 0.000 1.247 238 Y HN -0.021 nan 8.280 nan 0.000 0.482 239 K N 0.269 120.793 120.400 0.207 0.000 2.371 239 K HA 0.321 4.641 4.320 0.000 0.000 0.251 239 K C -0.075 176.201 176.600 -0.541 0.000 0.934 239 K CA -0.876 55.327 56.287 -0.140 0.000 0.798 239 K CB 0.445 32.926 32.500 -0.032 0.000 1.204 239 K HN 0.824 nan 8.250 nan 0.000 0.427 240 Y N 1.233 120.647 120.300 -1.476 0.000 2.173 240 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 240 Y C 1.964 177.800 175.900 -0.108 0.000 1.192 240 Y CA 3.255 60.637 58.100 -1.198 0.000 1.176 240 Y CB 0.132 38.067 38.460 -0.874 0.000 0.969 240 Y HN 0.677 nan 8.280 nan 0.000 0.519 241 E N -0.243 119.909 120.200 -0.081 0.000 2.516 241 E HA -0.117 4.233 4.350 0.000 0.000 0.199 241 E C 1.265 177.859 176.600 -0.010 0.000 1.069 241 E CA 0.760 57.143 56.400 -0.028 0.000 0.876 241 E CB -0.436 29.276 29.700 0.019 0.000 0.843 241 E HN 0.634 nan 8.360 nan 0.000 0.530 242 D N 0.756 121.214 120.400 0.096 0.000 2.224 242 D HA -0.132 4.508 4.640 0.000 0.000 0.205 242 D C 2.120 178.353 176.300 -0.112 0.000 0.965 242 D CA 1.460 55.495 54.000 0.059 0.000 0.852 242 D CB -0.294 40.659 40.800 0.255 0.000 0.947 242 D HN 0.464 nan 8.370 nan 0.000 0.494 243 K N 0.663 121.028 120.400 -0.057 0.000 2.147 243 K HA -0.113 4.207 4.320 0.000 0.000 0.205 243 K C 1.233 177.753 176.600 -0.133 0.000 1.049 243 K CA 1.242 57.432 56.287 -0.161 0.000 0.936 243 K CB -0.663 31.629 32.500 -0.347 0.000 0.722 243 K HN 0.156 nan 8.250 nan 0.000 0.446 244 D N -0.258 120.073 120.400 -0.115 0.000 2.305 244 D HA 0.185 4.825 4.640 0.000 0.000 0.206 244 D C 1.650 177.899 176.300 -0.085 0.000 0.974 244 D CA 1.288 55.239 54.000 -0.081 0.000 0.871 244 D CB 0.400 41.169 40.800 -0.051 0.000 0.947 244 D HN 0.557 nan 8.370 nan 0.000 0.516 245 G N 0.274 109.007 108.800 -0.111 0.000 2.465 245 G HA2 0.151 4.111 3.960 0.000 0.000 0.178 245 G HA3 0.151 4.111 3.960 0.000 0.000 0.178 245 G C 1.616 176.426 174.900 -0.149 0.000 1.591 245 G CA 0.678 45.717 45.100 -0.103 0.000 0.689 245 G HN 0.237 nan 8.290 nan 0.000 0.708 246 K N 0.257 120.566 120.400 -0.153 0.000 2.057 246 K HA -0.000 4.320 4.320 0.000 0.000 0.207 246 K C 1.227 177.649 176.600 -0.296 0.000 1.049 246 K CA 1.825 58.015 56.287 -0.161 0.000 0.931 246 K CB -1.288 31.156 32.500 -0.092 0.000 0.714 246 K HN 0.603 nan 8.250 nan 0.000 0.440 247 Q N 0.442 119.889 119.800 -0.588 0.000 2.426 247 Q HA -0.107 4.233 4.340 0.000 0.000 0.359 247 Q C -2.227 173.352 176.000 -0.702 0.000 1.381 247 Q CA 0.114 55.204 55.803 -1.189 0.000 1.060 247 Q CB -1.544 26.769 28.738 -0.709 0.000 1.253 247 Q HN 0.574 nan 8.270 nan 0.000 0.363 248 P HA 0.143 nan 4.420 nan 0.000 0.276 248 P C 0.318 177.741 177.300 0.205 0.000 1.264 248 P CA 0.240 63.341 63.100 0.002 0.000 0.769 248 P CB 0.486 32.279 31.700 0.154 0.000 0.840 249 V N 3.403 123.404 119.914 0.146 0.000 2.536 249 V HA 0.293 4.413 4.120 0.000 0.000 0.287 249 V C 1.095 177.332 176.094 0.238 0.000 0.979 249 V CA 1.552 63.964 62.300 0.186 0.000 1.161 249 V CB -1.100 30.786 31.823 0.105 0.000 0.915 249 V HN 0.821 nan 8.190 nan 0.000 0.467 250 G N 3.482 112.465 108.800 0.305 0.000 2.677 250 G HA2 0.419 4.379 3.960 0.000 0.000 0.283 250 G HA3 0.419 4.379 3.960 0.000 0.000 0.283 250 G C 0.489 175.506 174.900 0.195 0.000 1.221 250 G CA 0.200 45.477 45.100 0.296 0.000 0.851 250 G HN 0.787 nan 8.290 nan 0.000 0.504 251 R N -0.617 119.988 120.500 0.175 0.000 2.096 251 R HA 0.160 4.500 4.340 0.000 0.000 0.235 251 R C 1.695 177.815 176.300 -0.301 0.000 1.127 251 R CA 1.907 57.920 56.100 -0.146 0.000 0.968 251 R CB -0.629 29.497 30.300 -0.289 0.000 0.861 251 R HN 0.372 nan 8.270 nan 0.000 0.440 252 F N -1.593 118.275 119.950 -0.137 0.000 2.727 252 F HA 0.332 4.859 4.527 -0.000 0.000 0.302 252 F C -0.318 174.924 175.800 -0.930 0.000 1.097 252 F CA -0.153 57.547 58.000 -0.499 0.000 1.330 252 F CB 0.455 39.051 39.000 -0.674 0.000 1.084 252 F HN -0.192 nan 8.300 nan 0.000 0.578 253 F N -0.411 119.590 119.950 0.085 0.000 2.574 253 F HA 0.549 5.076 4.527 -0.000 0.000 0.313 253 F C 0.644 176.456 175.800 0.019 0.000 1.130 253 F CA -1.541 56.469 58.000 0.017 0.000 0.936 253 F CB 1.749 40.755 39.000 0.010 0.000 1.219 253 F HN -0.105 nan 8.300 nan 0.000 0.445 254 G N 2.291 111.189 108.800 0.164 0.000 2.182 254 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 254 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 254 G C -0.714 174.216 174.900 0.051 0.000 1.042 254 G CA 0.270 45.426 45.100 0.095 0.000 0.775 254 G HN 1.085 nan 8.290 nan 0.000 0.501 255 N N -3.123 115.594 118.700 0.028 0.000 2.647 255 N HA 0.645 5.385 4.740 0.000 0.000 0.266 255 N C 0.941 176.426 175.510 -0.042 0.000 1.373 255 N CA -0.114 52.944 53.050 0.013 0.000 0.807 255 N CB 0.343 38.864 38.487 0.055 0.000 1.513 255 N HN -0.125 nan 8.380 nan 0.000 0.505 256 T N -0.939 113.549 114.554 -0.110 0.000 2.685 256 T HA -0.172 4.178 4.350 0.000 0.000 0.268 256 T C 0.307 174.736 174.700 -0.452 0.000 1.034 256 T CA 1.775 63.658 62.100 -0.361 0.000 1.149 256 T CB -0.385 68.141 68.868 -0.569 0.000 0.860 256 T HN 0.610 nan 8.240 nan 0.000 0.449 257 W N 0.730 122.032 121.300 0.004 0.000 3.278 257 W HA 0.622 5.282 4.660 0.000 0.000 0.308 257 W C 2.283 178.817 176.519 0.025 0.000 1.253 257 W CA -0.274 57.094 57.345 0.039 0.000 1.759 257 W CB -0.399 29.124 29.460 0.106 0.000 1.093 257 W HN 0.198 nan 8.180 nan 0.000 0.648 258 A N 0.993 123.866 122.820 0.087 0.000 1.884 258 A HA -0.341 3.979 4.320 0.000 0.000 0.219 258 A C 1.873 179.425 177.584 -0.053 0.000 1.197 258 A CA 2.396 54.409 52.037 -0.040 0.000 0.637 258 A CB -0.770 18.178 19.000 -0.087 0.000 0.827 258 A HN 0.417 nan 8.150 nan 0.000 0.450 259 E N -0.966 119.208 120.200 -0.043 0.000 2.106 259 E HA -0.178 4.172 4.350 0.000 0.000 0.192 259 E C 2.022 178.619 176.600 -0.006 0.000 0.984 259 E CA 1.211 57.580 56.400 -0.051 0.000 0.806 259 E CB -0.219 29.446 29.700 -0.057 0.000 0.750 259 E HN 0.660 nan 8.360 nan 0.000 0.458 260 M N -0.477 119.151 119.600 0.046 0.000 2.080 260 M HA -0.223 4.257 4.480 0.000 0.000 0.260 260 M C 1.563 177.818 176.300 -0.075 0.000 1.068 260 M CA 1.641 56.952 55.300 0.019 0.000 1.109 260 M CB -0.186 32.488 32.600 0.123 0.000 1.342 260 M HN 0.216 nan 8.290 nan 0.000 0.405 261 Y N 0.311 120.565 120.300 -0.077 0.000 2.274 261 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 261 Y C 2.505 178.426 175.900 0.036 0.000 1.145 261 Y CA 1.647 59.645 58.100 -0.170 0.000 1.203 261 Y CB -0.251 37.891 38.460 -0.530 0.000 0.984 261 Y HN 0.250 nan 8.280 nan 0.000 0.533 262 R N -0.129 120.482 120.500 0.184 0.000 2.081 262 R HA -0.155 4.186 4.340 0.000 0.000 0.235 262 R C 1.771 178.191 176.300 0.199 0.000 1.131 262 R CA 1.416 57.674 56.100 0.264 0.000 0.960 262 R CB -0.318 29.964 30.300 -0.030 0.000 0.856 262 R HN 0.359 nan 8.270 nan 0.000 0.436 263 N N 0.516 119.254 118.700 0.063 0.000 2.289 263 N HA -0.160 4.580 4.740 0.000 0.000 0.184 263 N C 1.655 177.141 175.510 -0.039 0.000 1.016 263 N CA 0.928 53.992 53.050 0.023 0.000 0.872 263 N CB -0.146 38.330 38.487 -0.018 0.000 0.973 263 N HN 0.262 nan 8.380 nan 0.000 0.433 264 R N -0.558 119.860 120.500 -0.136 0.000 2.055 264 R HA -0.007 4.333 4.340 0.000 0.000 0.226 264 R C 1.070 177.134 176.300 -0.394 0.000 1.135 264 R CA 1.208 57.077 56.100 -0.385 0.000 0.959 264 R CB 0.058 29.915 30.300 -0.738 0.000 0.854 264 R HN 0.265 nan 8.270 nan 0.000 0.431 265 Y N -2.854 117.487 120.300 0.068 0.000 2.467 265 Y HA 0.103 4.653 4.550 0.000 0.000 0.259 265 Y C 0.577 176.334 175.900 -0.240 0.000 1.084 265 Y CA -0.928 57.079 58.100 -0.155 0.000 1.275 265 Y CB 0.481 39.042 38.460 0.169 0.000 1.208 265 Y HN 0.160 nan 8.280 nan 0.000 0.511 266 W N 3.871 125.235 121.300 0.106 0.000 1.438 266 W HA 0.343 5.003 4.660 -0.000 0.000 0.455 266 W C -0.298 176.397 176.519 0.294 0.000 0.656 266 W CA 0.140 57.597 57.345 0.186 0.000 2.049 266 W CB -0.560 29.005 29.460 0.175 0.000 1.683 266 W HN -0.114 nan 8.180 nan 0.000 0.228 267 K N 0.164 120.730 120.400 0.277 0.000 2.221 267 K HA 0.545 4.865 4.320 0.000 0.000 0.243 267 K C 0.954 177.753 176.600 0.330 0.000 0.968 267 K CA 0.339 56.847 56.287 0.368 0.000 0.846 267 K CB 0.529 33.223 32.500 0.324 0.000 1.141 267 K HN 0.299 nan 8.250 nan 0.000 0.434 268 E N 0.188 120.393 120.200 0.009 0.000 2.058 268 E HA -0.228 4.122 4.350 0.000 0.000 0.194 268 E C 1.713 178.268 176.600 -0.076 0.000 0.997 268 E CA 2.001 58.180 56.400 -0.369 0.000 0.801 268 E CB -0.867 28.469 29.700 -0.607 0.000 0.746 268 E HN 0.726 nan 8.360 nan 0.000 0.450 269 H N -0.649 118.464 119.070 0.072 0.000 2.456 269 H HA -0.067 4.489 4.556 -0.000 0.000 0.296 269 H C 2.114 177.464 175.328 0.037 0.000 1.079 269 H CA 1.644 57.729 56.048 0.063 0.000 1.322 269 H CB -0.113 29.703 29.762 0.089 0.000 1.388 269 H HN 0.631 nan 8.280 nan 0.000 0.538 270 H N -0.657 118.472 119.070 0.098 0.000 2.326 270 H HA -0.076 4.480 4.556 -0.000 0.000 0.301 270 H C 1.960 177.200 175.328 -0.147 0.000 1.081 270 H CA 1.362 57.382 56.048 -0.047 0.000 1.334 270 H CB -0.383 29.293 29.762 -0.144 0.000 1.385 270 H HN 0.205 nan 8.280 nan 0.000 0.504 271 F N 0.934 120.905 119.950 0.036 0.000 2.234 271 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 271 F C 2.324 178.098 175.800 -0.043 0.000 1.087 271 F CA 1.051 59.022 58.000 -0.048 0.000 1.340 271 F CB -0.161 38.782 39.000 -0.095 0.000 1.031 271 F HN 0.219 nan 8.300 nan 0.000 0.500 272 E N -0.077 120.196 120.200 0.122 0.000 2.070 272 E HA -0.216 4.134 4.350 0.000 0.000 0.197 272 E C 2.598 179.214 176.600 0.025 0.000 1.004 272 E CA 1.185 57.621 56.400 0.059 0.000 0.805 272 E CB -0.679 29.063 29.700 0.070 0.000 0.744 272 E HN 0.483 nan 8.360 nan 0.000 0.451 273 G N 0.958 109.762 108.800 0.006 0.000 2.408 273 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 273 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 273 G C 1.589 176.444 174.900 -0.074 0.000 1.150 273 G CA 0.465 45.542 45.100 -0.040 0.000 0.776 273 G HN 0.120 nan 8.290 nan 0.000 0.542 274 I N 1.371 121.899 120.570 -0.069 0.000 2.226 274 I HA -0.177 3.993 4.170 0.000 0.000 0.245 274 I C 3.277 179.352 176.117 -0.071 0.000 1.100 274 I CA 0.960 62.209 61.300 -0.084 0.000 1.374 274 I CB -0.146 37.802 38.000 -0.085 0.000 1.057 274 I HN 0.241 nan 8.210 nan 0.000 0.413 275 A N 0.582 123.388 122.820 -0.023 0.000 1.908 275 A HA -0.224 4.096 4.320 0.000 0.000 0.218 275 A C 2.365 179.917 177.584 -0.055 0.000 1.181 275 A CA 1.516 53.541 52.037 -0.020 0.000 0.627 275 A CB -0.907 18.099 19.000 0.011 0.000 0.818 275 A HN 0.441 nan 8.150 nan 0.000 0.445 276 L N -0.505 120.679 121.223 -0.064 0.000 2.083 276 L HA -0.152 4.188 4.340 0.000 0.000 0.209 276 L C 2.453 179.238 176.870 -0.142 0.000 1.083 276 L CA 1.290 56.082 54.840 -0.081 0.000 0.752 276 L CB -0.137 41.882 42.059 -0.068 0.000 0.899 276 L HN 0.252 nan 8.230 nan 0.000 0.433 277 V N -0.322 119.460 119.914 -0.221 0.000 2.379 277 V HA -0.254 3.866 4.120 0.000 0.000 0.245 277 V C 2.296 178.235 176.094 -0.257 0.000 1.044 277 V CA 1.817 63.896 62.300 -0.368 0.000 1.036 277 V CB -0.347 31.077 31.823 -0.665 0.000 0.664 277 V HN 0.472 nan 8.190 nan 0.000 0.453 278 E N 0.313 120.409 120.200 -0.173 0.000 2.110 278 E HA -0.237 4.113 4.350 0.000 0.000 0.193 278 E C 2.469 179.018 176.600 -0.085 0.000 0.988 278 E CA 1.753 58.084 56.400 -0.115 0.000 0.804 278 E CB -0.227 29.430 29.700 -0.071 0.000 0.745 278 E HN 0.680 nan 8.360 nan 0.000 0.458 279 K N 0.847 121.203 120.400 -0.074 0.000 2.057 279 K HA 0.078 4.398 4.320 0.000 0.000 0.206 279 K C 2.102 178.674 176.600 -0.046 0.000 1.050 279 K CA 1.240 57.499 56.287 -0.048 0.000 0.935 279 K CB -0.911 31.567 32.500 -0.037 0.000 0.715 279 K HN 0.205 nan 8.250 nan 0.000 0.439 280 A N 0.666 123.441 122.820 -0.074 0.000 1.969 280 A HA 0.085 4.405 4.320 0.000 0.000 0.218 280 A C 2.429 179.993 177.584 -0.034 0.000 1.169 280 A CA 1.312 53.314 52.037 -0.059 0.000 0.635 280 A CB -0.298 18.642 19.000 -0.099 0.000 0.810 280 A HN 0.431 nan 8.150 nan 0.000 0.445 281 L N -1.134 120.039 121.223 -0.084 0.000 2.005 281 L HA -0.217 4.123 4.340 0.000 0.000 0.207 281 L C 3.160 180.034 176.870 0.007 0.000 1.072 281 L CA 1.647 56.432 54.840 -0.091 0.000 0.744 281 L CB -0.738 41.217 42.059 -0.174 0.000 0.895 281 L HN 0.419 nan 8.230 nan 0.000 0.433 282 Q N -0.767 119.031 119.800 -0.003 0.000 2.135 282 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 282 Q C 2.349 178.381 176.000 0.053 0.000 0.981 282 Q CA 1.294 57.113 55.803 0.028 0.000 0.856 282 Q CB -0.725 28.016 28.738 0.006 0.000 0.902 282 Q HN 0.712 nan 8.270 nan 0.000 0.425 283 A N 0.389 123.234 122.820 0.042 0.000 1.877 283 A HA 0.067 4.387 4.320 0.000 0.000 0.216 283 A C 2.303 179.927 177.584 0.066 0.000 1.186 283 A CA 1.811 53.873 52.037 0.041 0.000 0.620 283 A CB -0.732 18.282 19.000 0.024 0.000 0.822 283 A HN 0.560 nan 8.150 nan 0.000 0.443 284 A N -3.042 119.852 122.820 0.123 0.000 2.095 284 A HA 0.328 4.648 4.320 0.000 0.000 0.212 284 A C 1.710 179.364 177.584 0.117 0.000 1.162 284 A CA 0.949 53.065 52.037 0.131 0.000 0.753 284 A CB -0.209 18.905 19.000 0.190 0.000 0.840 284 A HN 0.529 nan 8.150 nan 0.000 0.468 285 Y N -1.613 118.685 120.300 -0.005 0.000 2.526 285 Y HA 0.387 4.937 4.550 0.000 0.000 0.265 285 Y C 1.862 177.761 175.900 -0.000 0.000 1.092 285 Y CA 0.066 58.166 58.100 0.000 0.000 1.277 285 Y CB 0.083 38.545 38.460 0.003 0.000 1.228 285 Y HN 0.454 nan 8.280 nan 0.000 0.507 286 G N 1.119 110.010 108.800 0.153 0.000 2.531 286 G HA2 -0.359 3.601 3.960 0.000 0.000 0.274 286 G HA3 -0.359 3.601 3.960 0.000 0.000 0.274 286 G C 1.455 176.398 174.900 0.072 0.000 1.159 286 G CA 0.697 45.845 45.100 0.081 0.000 0.969 286 G HN 0.640 nan 8.290 nan 0.000 0.554 287 A N -0.745 122.107 122.820 0.053 0.000 1.933 287 A HA 0.356 4.676 4.320 0.000 0.000 0.218 287 A C 2.869 180.487 177.584 0.057 0.000 1.175 287 A CA 3.186 55.249 52.037 0.043 0.000 0.628 287 A CB -1.097 17.922 19.000 0.031 0.000 0.814 287 A HN 2.430 nan 8.150 nan 0.000 0.444 288 S N -0.388 115.361 115.700 0.081 0.000 2.720 288 S HA 0.569 5.039 4.470 0.000 0.000 0.222 288 S C 0.904 175.595 174.600 0.152 0.000 0.958 288 S CA 0.483 58.746 58.200 0.104 0.000 0.943 288 S CB -0.819 62.443 63.200 0.102 0.000 0.779 288 S HN 0.972 nan 8.310 nan 0.000 0.526 289 A N 2.892 125.784 122.820 0.120 0.000 2.520 289 A HA 0.527 4.847 4.320 0.000 0.000 0.245 289 A C -1.741 175.823 177.584 -0.033 0.000 1.072 289 A CA -0.932 51.130 52.037 0.041 0.000 0.761 289 A CB -0.098 18.905 19.000 0.005 0.000 1.004 289 A HN 0.393 nan 8.150 nan 0.000 0.499 290 P HA 0.264 nan 4.420 nan 0.000 0.276 290 P C 0.060 177.316 177.300 -0.073 0.000 1.244 290 P CA -0.352 62.700 63.100 -0.080 0.000 0.801 290 P CB 0.865 32.503 31.700 -0.103 0.000 1.006 291 S N 0.856 116.538 115.700 -0.030 0.000 2.573 291 S HA 0.051 4.521 4.470 0.000 0.000 0.277 291 S C 1.193 175.784 174.600 -0.015 0.000 1.346 291 S CA -0.315 57.873 58.200 -0.019 0.000 1.034 291 S CB -0.043 63.157 63.200 -0.000 0.000 0.879 291 S HN 0.635 nan 8.310 nan 0.000 0.528 292 M N 0.369 119.964 119.600 -0.009 0.000 2.495 292 M HA 0.160 4.640 4.480 0.000 0.000 0.237 292 M C 1.109 177.446 176.300 0.062 0.000 1.131 292 M CA 0.217 55.528 55.300 0.019 0.000 1.032 292 M CB -0.682 31.906 32.600 -0.020 0.000 1.513 292 M HN 0.622 nan 8.290 nan 0.000 0.488 293 T N 0.273 114.853 114.554 0.044 0.000 2.684 293 T HA -0.143 4.207 4.350 0.000 0.000 0.267 293 T C 1.956 176.705 174.700 0.081 0.000 1.036 293 T CA 2.113 64.248 62.100 0.057 0.000 1.148 293 T CB -0.284 68.609 68.868 0.042 0.000 0.863 293 T HN 0.607 nan 8.240 nan 0.000 0.436 294 S N 0.664 116.405 115.700 0.068 0.000 2.355 294 S HA -0.034 4.436 4.470 0.000 0.000 0.222 294 S C 2.442 177.117 174.600 0.123 0.000 1.031 294 S CA 1.238 59.486 58.200 0.081 0.000 0.993 294 S CB -0.612 62.617 63.200 0.048 0.000 0.859 294 S HN 0.515 nan 8.310 nan 0.000 0.453 295 A N 0.535 123.428 122.820 0.121 0.000 1.908 295 A HA -0.107 4.213 4.320 0.000 0.000 0.218 295 A C 2.357 180.139 177.584 0.329 0.000 1.181 295 A CA 2.415 54.581 52.037 0.215 0.000 0.627 295 A CB -1.586 17.515 19.000 0.168 0.000 0.818 295 A HN 0.582 nan 8.150 nan 0.000 0.445 296 T N 0.351 115.070 114.554 0.275 0.000 2.746 296 T HA -0.076 4.274 4.350 0.000 0.000 0.267 296 T C 1.828 176.584 174.700 0.093 0.000 1.039 296 T CA 1.459 63.625 62.100 0.110 0.000 1.142 296 T CB -0.365 68.549 68.868 0.077 0.000 0.866 296 T HN 0.361 nan 8.240 nan 0.000 0.444 297 L N 0.284 121.602 121.223 0.160 0.000 2.046 297 L HA -0.062 4.278 4.340 0.000 0.000 0.208 297 L C 2.862 179.943 176.870 0.352 0.000 1.077 297 L CA 1.367 56.349 54.840 0.237 0.000 0.747 297 L CB -0.418 41.789 42.059 0.247 0.000 0.896 297 L HN 0.141 nan 8.230 nan 0.000 0.432 298 R N -1.191 119.500 120.500 0.319 0.000 2.159 298 R HA -0.236 4.104 4.340 0.000 0.000 0.237 298 R C 2.022 178.571 176.300 0.416 0.000 1.131 298 R CA 1.805 58.141 56.100 0.393 0.000 0.982 298 R CB -0.432 30.073 30.300 0.341 0.000 0.868 298 R HN 0.430 nan 8.270 nan 0.000 0.453 299 W N 0.772 122.131 121.300 0.099 0.000 2.358 299 W HA -0.182 4.478 4.660 0.000 0.000 0.303 299 W C 1.837 178.314 176.519 -0.069 0.000 1.208 299 W CA 1.233 58.558 57.345 -0.033 0.000 1.274 299 W CB 0.055 29.169 29.460 -0.576 0.000 1.138 299 W HN -0.054 nan 8.180 nan 0.000 0.515 300 M N -0.780 118.908 119.600 0.146 0.000 2.099 300 M HA -0.213 4.267 4.480 0.000 0.000 0.262 300 M C 1.893 178.028 176.300 -0.274 0.000 1.067 300 M CA 1.768 56.994 55.300 -0.123 0.000 1.124 300 M CB -1.780 30.735 32.600 -0.140 0.000 1.353 300 M HN 0.110 nan 8.290 nan 0.000 0.410 301 Y N -0.698 119.523 120.300 -0.132 0.000 2.242 301 Y HA -0.183 4.367 4.550 0.000 0.000 0.291 301 Y C 2.602 178.233 175.900 -0.449 0.000 1.137 301 Y CA 1.356 59.292 58.100 -0.273 0.000 1.181 301 Y CB -0.355 37.920 38.460 -0.310 0.000 0.989 301 Y HN 0.356 nan 8.280 nan 0.000 0.527 302 H N -3.057 115.959 119.070 -0.090 0.000 2.615 302 H HA 0.173 4.729 4.556 -0.000 0.000 0.275 302 H C 0.875 175.822 175.328 -0.635 0.000 0.981 302 H CA 0.965 56.802 56.048 -0.352 0.000 1.252 302 H CB 0.394 29.902 29.762 -0.423 0.000 1.447 302 H HN 0.423 nan 8.280 nan 0.000 0.498 303 H N 0.258 119.110 119.070 -0.362 0.000 2.784 303 H HA 0.184 4.740 4.556 0.000 0.000 0.273 303 H C 1.008 175.757 175.328 -0.966 0.000 1.112 303 H CA 0.139 55.842 56.048 -0.576 0.000 1.162 303 H CB 1.152 30.564 29.762 -0.584 0.000 1.586 303 H HN 0.162 nan 8.280 nan 0.000 0.548 304 S N 0.275 115.406 115.700 -0.949 0.000 2.666 304 S HA 0.086 4.556 4.470 0.000 0.000 0.279 304 S C 1.224 175.645 174.600 -0.298 0.000 1.149 304 S CA -0.618 57.026 58.200 -0.928 0.000 1.020 304 S CB 1.521 64.230 63.200 -0.819 0.000 1.127 304 S HN 0.091 nan 8.310 nan 0.000 0.537 305 Q N -0.207 119.572 119.800 -0.035 0.000 2.451 305 Q HA 0.282 4.622 4.340 0.000 0.000 0.206 305 Q C 0.087 176.224 176.000 0.227 0.000 0.947 305 Q CA 0.041 55.895 55.803 0.084 0.000 0.937 305 Q CB -0.474 28.268 28.738 0.006 0.000 1.025 305 Q HN 0.568 nan 8.270 nan 0.000 0.511 306 L N 1.743 123.096 121.223 0.217 0.000 2.485 306 L HA -0.022 4.318 4.340 0.000 0.000 0.275 306 L C 0.328 177.238 176.870 0.067 0.000 1.207 306 L CA 0.717 55.667 54.840 0.183 0.000 0.855 306 L CB 0.208 42.347 42.059 0.134 0.000 1.114 306 L HN -0.003 nan 8.230 nan 0.000 0.485 307 Q N 1.285 121.128 119.800 0.073 0.000 2.294 307 Q HA 0.197 4.537 4.340 0.000 0.000 0.264 307 Q C 0.844 176.826 176.000 -0.031 0.000 0.992 307 Q CA -0.251 55.538 55.803 -0.023 0.000 0.747 307 Q CB 1.997 30.673 28.738 -0.103 0.000 1.262 307 Q HN 0.852 nan 8.270 nan 0.000 0.452 308 G N 1.906 110.684 108.800 -0.037 0.000 2.505 308 G HA2 -0.364 3.596 3.960 0.000 0.000 0.220 308 G HA3 -0.364 3.596 3.960 0.000 0.000 0.220 308 G C 1.321 176.198 174.900 -0.038 0.000 1.145 308 G CA 1.258 46.352 45.100 -0.011 0.000 0.761 308 G HN 0.708 nan 8.290 nan 0.000 0.571 309 A N 0.601 123.342 122.820 -0.131 0.000 1.940 309 A HA -0.221 4.099 4.320 0.000 0.000 0.221 309 A C 2.035 179.544 177.584 -0.125 0.000 1.190 309 A CA 2.098 54.025 52.037 -0.184 0.000 0.647 309 A CB -0.794 18.007 19.000 -0.332 0.000 0.821 309 A HN 0.654 nan 8.150 nan 0.000 0.457 310 H N -2.025 117.064 119.070 0.032 0.000 2.539 310 H HA 0.378 4.934 4.556 0.000 0.000 0.269 310 H C 1.422 176.788 175.328 0.063 0.000 0.980 310 H CA 0.154 56.222 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 0.707 nan 8.280 nan 0.000 0.564 311 G N 1.176 110.073 108.800 0.160 0.000 2.136 311 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 311 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 311 G C -0.507 174.540 174.900 0.245 0.000 0.989 311 G CA 0.011 45.217 45.100 0.176 0.000 0.682 311 G HN 0.322 nan 8.290 nan 0.000 0.522 312 D N 0.558 121.090 120.400 0.219 0.000 2.368 312 D HA 0.624 5.264 4.640 0.000 0.000 0.240 312 D C 0.703 177.105 176.300 0.171 0.000 1.169 312 D CA 1.243 55.404 54.000 0.270 0.000 0.906 312 D CB 1.372 42.311 40.800 0.231 0.000 1.187 312 D HN 0.972 nan 8.370 nan 0.000 0.435 313 A N 0.593 123.491 122.820 0.130 0.000 2.566 313 A HA 0.626 4.946 4.320 0.000 0.000 0.292 313 A C -1.236 176.292 177.584 -0.092 0.000 1.112 313 A CA -0.682 51.277 52.037 -0.131 0.000 0.707 313 A CB 1.533 20.169 19.000 -0.606 0.000 1.302 313 A HN 0.276 nan 8.150 nan 0.000 0.409 314 V N 1.524 121.339 119.914 -0.165 0.000 2.417 314 V HA 0.367 4.487 4.120 0.000 0.000 0.291 314 V C -0.467 175.585 176.094 -0.069 0.000 1.024 314 V CA -0.178 62.039 62.300 -0.139 0.000 0.861 314 V CB 1.334 32.929 31.823 -0.381 0.000 0.985 314 V HN 0.649 nan 8.190 nan 0.000 0.436 315 I N 6.020 126.585 120.570 -0.008 0.000 2.301 315 I HA 0.297 4.467 4.170 0.000 0.000 0.292 315 I C -0.130 176.006 176.117 0.033 0.000 1.046 315 I CA -0.129 61.175 61.300 0.007 0.000 1.282 315 I CB 0.697 38.728 38.000 0.052 0.000 1.409 315 I HN 0.357 nan 8.210 nan 0.000 0.484 316 L N 5.907 127.141 121.223 0.018 0.000 2.349 316 L HA 0.472 4.812 4.340 0.000 0.000 0.275 316 L C 0.842 177.712 176.870 0.000 0.000 1.115 316 L CA -0.210 54.652 54.840 0.036 0.000 0.820 316 L CB 1.007 43.104 42.059 0.063 0.000 1.135 316 L HN 0.645 nan 8.230 nan 0.000 0.445 317 G N 4.706 113.516 108.800 0.018 0.000 2.417 317 G HA2 0.775 4.735 3.960 0.000 0.000 0.334 317 G HA3 0.775 4.735 3.960 0.000 0.000 0.334 317 G C -0.748 174.151 174.900 -0.002 0.000 1.150 317 G CA -0.453 44.641 45.100 -0.010 0.000 0.923 317 G HN 0.443 nan 8.290 nan 0.000 0.485 318 M N 0.048 119.634 119.600 -0.024 0.000 2.605 318 M HA 0.407 4.887 4.480 0.000 0.000 0.281 318 M C -0.514 175.774 176.300 -0.020 0.000 1.166 318 M CA -0.877 54.419 55.300 -0.006 0.000 0.875 318 M CB 0.976 33.578 32.600 0.003 0.000 1.732 318 M HN 0.590 nan 8.290 nan 0.000 0.504 319 S N -0.156 115.542 115.700 -0.002 0.000 2.559 319 S HA 0.461 4.931 4.470 0.000 0.000 0.226 319 S C 0.390 174.994 174.600 0.005 0.000 1.000 319 S CA 0.377 58.575 58.200 -0.004 0.000 0.948 319 S CB -0.316 62.890 63.200 0.010 0.000 0.870 319 S HN 1.275 nan 8.310 nan 0.000 0.497 320 S N 0.078 115.784 115.700 0.010 0.000 2.625 320 S HA 0.605 5.075 4.470 0.000 0.000 0.271 320 S C 0.141 174.752 174.600 0.019 0.000 1.161 320 S CA -0.783 57.425 58.200 0.014 0.000 0.820 320 S CB 0.970 64.181 63.200 0.019 0.000 1.137 320 S HN 0.077 nan 8.310 nan 0.000 0.470 321 L N 1.577 122.813 121.223 0.022 0.000 2.072 321 L HA 0.233 4.573 4.340 0.000 0.000 0.205 321 L C 2.908 179.797 176.870 0.032 0.000 1.079 321 L CA 2.862 57.720 54.840 0.029 0.000 0.752 321 L CB -1.440 40.636 42.059 0.029 0.000 0.906 321 L HN 1.053 nan 8.230 nan 0.000 0.436 322 E N -0.668 119.548 120.200 0.026 0.000 2.160 322 E HA -0.308 4.042 4.350 0.000 0.000 0.195 322 E C 2.015 178.632 176.600 0.028 0.000 0.991 322 E CA 1.875 58.291 56.400 0.026 0.000 0.810 322 E CB -0.843 28.869 29.700 0.020 0.000 0.742 322 E HN 0.805 nan 8.360 nan 0.000 0.466 323 Q N -1.269 118.548 119.800 0.029 0.000 2.083 323 Q HA 0.025 4.365 4.340 0.000 0.000 0.198 323 Q C 2.428 178.453 176.000 0.041 0.000 0.969 323 Q CA 1.220 57.042 55.803 0.032 0.000 0.838 323 Q CB -0.121 28.635 28.738 0.030 0.000 0.900 323 Q HN 0.526 nan 8.270 nan 0.000 0.436 324 L N 1.526 122.776 121.223 0.044 0.000 1.994 324 L HA -0.185 4.155 4.340 0.000 0.000 0.208 324 L C 2.404 179.315 176.870 0.069 0.000 1.071 324 L CA 2.738 57.614 54.840 0.060 0.000 0.745 324 L CB -0.979 41.120 42.059 0.066 0.000 0.892 324 L HN 0.241 nan 8.230 nan 0.000 0.431 325 E N -0.514 119.722 120.200 0.060 0.000 2.085 325 E HA -0.356 3.994 4.350 0.000 0.000 0.194 325 E C 2.163 178.791 176.600 0.047 0.000 0.994 325 E CA 1.747 58.180 56.400 0.054 0.000 0.801 325 E CB -1.011 28.715 29.700 0.043 0.000 0.743 325 E HN 0.786 nan 8.360 nan 0.000 0.453 326 Q N -0.138 119.688 119.800 0.042 0.000 2.096 326 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 326 Q C 2.035 178.062 176.000 0.045 0.000 0.982 326 Q CA 1.835 57.661 55.803 0.038 0.000 0.850 326 Q CB -0.049 28.709 28.738 0.034 0.000 0.901 326 Q HN 0.532 nan 8.270 nan 0.000 0.422 327 N N 0.132 118.865 118.700 0.054 0.000 2.173 327 N HA -0.070 4.670 4.740 0.000 0.000 0.184 327 N C 1.829 177.374 175.510 0.058 0.000 1.025 327 N CA 0.784 53.873 53.050 0.065 0.000 0.852 327 N CB -0.245 38.288 38.487 0.076 0.000 0.998 327 N HN 0.240 nan 8.380 nan 0.000 0.427 328 L N 0.904 122.165 121.223 0.064 0.000 2.127 328 L HA -0.146 4.194 4.340 0.000 0.000 0.211 328 L C 2.324 179.209 176.870 0.026 0.000 1.089 328 L CA 0.995 55.870 54.840 0.059 0.000 0.757 328 L CB -0.408 41.712 42.059 0.101 0.000 0.899 328 L HN 0.126 nan 8.230 nan 0.000 0.434 329 A N 0.017 122.853 122.820 0.027 0.000 1.858 329 A HA -0.187 4.133 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 1.710 53.756 52.037 0.015 0.000 0.617 329 A CB -0.823 18.191 19.000 0.024 0.000 0.827 329 A HN 0.388 nan 8.150 nan 0.000 0.443 330 A N -0.213 122.615 122.820 0.012 0.000 1.978 330 A HA 0.117 4.437 4.320 0.000 0.000 0.220 330 A C 2.451 180.000 177.584 -0.057 0.000 1.170 330 A CA 2.137 54.185 52.037 0.019 0.000 0.636 330 A CB -0.957 18.079 19.000 0.060 0.000 0.810 330 A HN 1.102 nan 8.150 nan 0.000 0.448 331 A N -0.106 122.613 122.820 -0.168 0.000 1.908 331 A HA -0.194 4.126 4.320 0.000 0.000 0.218 331 A C 1.901 179.196 177.584 -0.483 0.000 1.181 331 A CA 1.671 53.351 52.037 -0.595 0.000 0.627 331 A CB -0.467 18.230 19.000 -0.505 0.000 0.818 331 A HN 0.650 nan 8.150 nan 0.000 0.445 332 E N 0.091 120.175 120.200 -0.194 0.000 2.371 332 E HA -0.011 4.339 4.350 0.000 0.000 0.194 332 E C 0.238 176.833 176.600 -0.009 0.000 1.012 332 E CA -0.112 56.232 56.400 -0.093 0.000 0.860 332 E CB 0.037 29.710 29.700 -0.045 0.000 0.811 332 E HN 0.700 nan 8.360 nan 0.000 0.502 333 E N 0.586 120.794 120.200 0.012 0.000 2.442 333 E HA 0.102 4.452 4.350 0.000 0.000 0.260 333 E C 0.445 177.131 176.600 0.143 0.000 1.148 333 E CA -0.125 56.314 56.400 0.065 0.000 0.976 333 E CB 0.546 30.286 29.700 0.068 0.000 0.967 333 E HN 0.114 nan 8.360 nan 0.000 0.454 334 G N 1.413 110.242 108.800 0.048 0.000 2.525 334 G HA2 0.299 4.259 3.960 0.000 0.000 0.287 334 G HA3 0.299 4.259 3.960 0.000 0.000 0.287 334 G C -2.315 172.338 174.900 -0.412 0.000 1.350 334 G CA -0.881 44.129 45.100 -0.149 0.000 1.039 334 G HN 0.339 nan 8.290 nan 0.000 0.513 335 P HA 0.276 nan 4.420 nan 0.000 0.275 335 P C -0.454 176.913 177.300 0.112 0.000 1.266 335 P CA -0.291 62.583 63.100 -0.378 0.000 0.793 335 P CB 0.901 32.373 31.700 -0.379 0.000 1.074 336 L N 0.031 121.498 121.223 0.407 0.000 2.334 336 L HA 0.345 4.685 4.340 0.000 0.000 0.270 336 L C 1.019 178.023 176.870 0.224 0.000 1.018 336 L CA -1.145 53.870 54.840 0.292 0.000 0.811 336 L CB 0.556 42.729 42.059 0.189 0.000 1.271 336 L HN 0.268 nan 8.230 nan 0.000 0.443 337 E N 1.767 122.127 120.200 0.267 0.000 2.437 337 E HA -0.016 4.334 4.350 0.000 0.000 0.263 337 E C -1.690 174.973 176.600 0.106 0.000 1.030 337 E CA -1.213 55.277 56.400 0.151 0.000 0.934 337 E CB 0.589 30.371 29.700 0.136 0.000 0.943 337 E HN 0.333 nan 8.360 nan 0.000 0.444 338 P HA -0.126 nan 4.420 nan 0.000 0.218 338 P C 0.962 178.295 177.300 0.056 0.000 1.149 338 P CA 1.557 64.693 63.100 0.060 0.000 0.817 338 P CB 0.190 31.926 31.700 0.060 0.000 0.785 339 A N -0.598 122.257 122.820 0.058 0.000 1.972 339 A HA -0.130 4.190 4.320 0.000 0.000 0.219 339 A C 2.293 179.901 177.584 0.040 0.000 1.169 339 A CA 1.587 53.652 52.037 0.048 0.000 0.635 339 A CB -1.583 17.444 19.000 0.045 0.000 0.810 339 A HN 0.064 nan 8.150 nan 0.000 0.446 340 V N -0.653 119.297 119.914 0.059 0.000 2.407 340 V HA -0.167 3.953 4.120 0.000 0.000 0.245 340 V C 2.539 178.671 176.094 0.063 0.000 1.041 340 V CA 1.714 64.023 62.300 0.016 0.000 1.040 340 V CB -0.482 31.369 31.823 0.045 0.000 0.671 340 V HN 0.358 nan 8.190 nan 0.000 0.455 341 V N 0.355 120.328 119.914 0.099 0.000 2.469 341 V HA -0.260 3.860 4.120 0.000 0.000 0.251 341 V C 2.242 178.445 176.094 0.182 0.000 1.064 341 V CA 2.088 64.491 62.300 0.171 0.000 1.066 341 V CB -0.703 31.084 31.823 -0.060 0.000 0.667 341 V HN 0.572 nan 8.190 nan 0.000 0.461 342 D N 0.421 120.881 120.400 0.100 0.000 2.144 342 D HA -0.100 4.540 4.640 0.000 0.000 0.200 342 D C 2.237 178.568 176.300 0.051 0.000 0.978 342 D CA 1.585 55.632 54.000 0.080 0.000 0.833 342 D CB -0.220 40.615 40.800 0.058 0.000 0.961 342 D HN 0.464 nan 8.370 nan 0.000 0.470 343 A N 0.310 123.133 122.820 0.005 0.000 1.898 343 A HA -0.137 4.183 4.320 0.000 0.000 0.216 343 A C 2.024 179.556 177.584 -0.086 0.000 1.181 343 A CA 0.800 52.794 52.037 -0.073 0.000 0.620 343 A CB -0.884 18.021 19.000 -0.158 0.000 0.819 343 A HN 0.082 nan 8.150 nan 0.000 0.442 344 F N 0.471 120.383 119.950 -0.064 0.000 2.095 344 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 344 F C 2.241 177.966 175.800 -0.124 0.000 1.104 344 F CA 1.765 59.675 58.000 -0.150 0.000 1.232 344 F CB -0.772 38.081 39.000 -0.245 0.000 0.987 344 F HN 0.294 nan 8.300 nan 0.000 0.475 345 N N 0.078 118.868 118.700 0.150 0.000 2.104 345 N HA -0.219 4.521 4.740 0.000 0.000 0.190 345 N C 2.039 177.437 175.510 -0.187 0.000 1.024 345 N CA 1.939 54.995 53.050 0.009 0.000 0.853 345 N CB -0.481 38.025 38.487 0.031 0.000 1.008 345 N HN 0.387 nan 8.380 nan 0.000 0.424 346 Q N -0.108 119.647 119.800 -0.074 0.000 2.170 346 Q HA 0.086 4.426 4.340 0.000 0.000 0.203 346 Q C 2.255 178.241 176.000 -0.023 0.000 0.976 346 Q CA 1.797 57.581 55.803 -0.033 0.000 0.858 346 Q CB -1.164 27.580 28.738 0.010 0.000 0.907 346 Q HN 0.575 nan 8.270 nan 0.000 0.433 347 A N -0.207 122.603 122.820 -0.017 0.000 1.929 347 A HA -0.063 4.257 4.320 0.000 0.000 0.216 347 A C 2.096 179.689 177.584 0.014 0.000 1.176 347 A CA 1.360 53.389 52.037 -0.013 0.000 0.628 347 A CB -0.864 18.122 19.000 -0.023 0.000 0.816 347 A HN 0.897 nan 8.150 nan 0.000 0.444 348 W N 0.589 121.799 121.300 -0.149 0.000 2.358 348 W HA -0.237 4.423 4.660 0.000 0.000 0.303 348 W C 1.765 178.269 176.519 -0.025 0.000 1.208 348 W CA 1.816 59.077 57.345 -0.139 0.000 1.274 348 W CB -0.597 28.759 29.460 -0.174 0.000 1.138 348 W HN 0.631 nan 8.180 nan 0.000 0.515 349 H N 0.271 119.156 119.070 -0.308 0.000 2.456 349 H HA -0.203 4.353 4.556 -0.000 0.000 0.296 349 H C 2.187 177.315 175.328 -0.333 0.000 1.079 349 H CA 1.212 57.006 56.048 -0.423 0.000 1.322 349 H CB -0.075 29.584 29.762 -0.171 0.000 1.388 349 H HN 0.095 nan 8.280 nan 0.000 0.538 350 L N 0.749 121.906 121.223 -0.110 0.000 2.046 350 L HA -0.126 4.214 4.340 0.000 0.000 0.208 350 L C 2.267 179.027 176.870 -0.183 0.000 1.077 350 L CA 1.377 56.139 54.840 -0.129 0.000 0.747 350 L CB -0.197 41.830 42.059 -0.053 0.000 0.896 350 L HN 0.305 nan 8.230 nan 0.000 0.432 351 V N -4.494 115.268 119.914 -0.254 0.000 3.621 351 V HA 0.372 4.492 4.120 0.000 0.000 0.285 351 V C 2.120 177.967 176.094 -0.412 0.000 1.346 351 V CA 0.554 62.663 62.300 -0.319 0.000 1.104 351 V CB -0.575 30.955 31.823 -0.489 0.000 0.913 351 V HN 0.228 nan 8.190 nan 0.000 0.432 352 A N 2.054 124.499 122.820 -0.625 0.000 1.940 352 A HA -0.253 4.067 4.320 0.000 0.000 0.219 352 A C 2.065 179.450 177.584 -0.332 0.000 1.176 352 A CA 2.429 53.940 52.037 -0.877 0.000 0.631 352 A CB -1.109 17.166 19.000 -1.209 0.000 0.814 352 A HN 1.039 nan 8.150 nan 0.000 0.446 353 H N -2.175 116.737 119.070 -0.262 0.000 2.421 353 H HA 0.275 4.831 4.556 -0.000 0.000 0.298 353 H C 1.300 176.600 175.328 -0.045 0.000 1.087 353 H CA 1.562 57.533 56.048 -0.129 0.000 1.330 353 H CB -0.275 29.405 29.762 -0.137 0.000 1.388 353 H HN 0.455 nan 8.280 nan 0.000 0.526 354 E N 1.189 120.908 120.200 -0.801 0.000 2.496 354 E HA 0.263 4.613 4.350 0.000 0.000 0.202 354 E C -0.168 176.374 176.600 -0.096 0.000 1.021 354 E CA 0.092 56.231 56.400 -0.434 0.000 1.015 354 E CB -0.903 28.489 29.700 -0.513 0.000 1.102 354 E HN 0.615 nan 8.360 nan 0.000 0.452 355 C N 2.785 122.067 119.300 -0.030 0.000 2.527 355 C HA 0.628 5.088 4.460 0.000 0.000 0.396 355 C C -2.027 173.027 174.990 0.108 0.000 1.289 355 C CA -1.944 57.159 59.018 0.141 0.000 2.047 355 C CB 0.700 28.605 27.740 0.275 0.000 2.568 355 C HN 0.492 nan 8.230 nan 0.000 0.573 356 P HA 0.151 nan 4.420 nan 0.000 0.271 356 P C -0.727 176.576 177.300 0.004 0.000 1.216 356 P CA 0.040 63.132 63.100 -0.013 0.000 0.776 356 P CB 0.453 32.089 31.700 -0.107 0.000 0.881 357 N N 1.462 120.078 118.700 -0.141 0.000 2.492 357 N HA -0.043 4.697 4.740 0.000 0.000 0.260 357 N C 1.009 176.411 175.510 -0.180 0.000 1.215 357 N CA -0.026 52.833 53.050 -0.318 0.000 0.923 357 N CB -0.103 37.819 38.487 -0.942 0.000 1.092 357 N HN 0.530 nan 8.380 nan 0.000 0.448 358 Y N 0.297 120.608 120.300 0.019 0.000 2.578 358 Y HA 0.225 4.775 4.550 0.000 0.000 0.297 358 Y C -0.182 175.898 175.900 0.301 0.000 1.176 358 Y CA -0.594 57.631 58.100 0.209 0.000 1.315 358 Y CB -0.546 38.109 38.460 0.325 0.000 1.031 358 Y HN 0.325 nan 8.280 nan 0.000 0.524 359 F N -0.705 119.122 119.950 -0.205 0.000 2.551 359 F HA 0.792 5.319 4.527 -0.000 0.000 0.316 359 F C -0.263 175.479 175.800 -0.097 0.000 1.089 359 F CA -2.076 55.819 58.000 -0.174 0.000 0.915 359 F CB 1.373 40.134 39.000 -0.399 0.000 1.186 359 F HN -0.326 nan 8.300 nan 0.000 0.456 360 R N 0.000 120.522 120.500 0.037 0.000 2.786 360 R HA 0.000 4.340 4.340 0.000 0.000 0.208 360 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 360 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 360 R HN 0.000 nan 8.270 nan 0.000 0.535