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 2hxy_1_B DATA FIRST_RESID 38 DATA SEQUENCE PTFDTMGLRE DLLRGIYAYG FEKPSAIQQR AIKQIIKGRD VIAQSQSGTG DATA SEQUENCE KTATFSISVL QCLDIQVRET QALILAPTRE LAVQIQKGLL ALGDYMNVQC DATA SEQUENCE HACIGGTNVG EDIRKLDYGQ HVVAGTPGRV FDMIRRRSLR TRAIKMLVLD DATA SEQUENCE EADEMLNKGF KEQIYDVYRY LPPATQVVLI SATLPHEILE MTNKFMTDPI DATA SEQUENCE RILVKRDELT LEGIKQFFVA VEREEWKFDT LCDLYDTLTI TQAVIFCNTK DATA SEQUENCE RKVDWLTEKM REANFTVSSM HGDMPQKERE SIMKEFRSGA SRVLISTDVW DATA SEQUENCE ARGLDVPQVS LIINYDLPNN RELYIHRIGR SGRYGRKGVA INFVKNDDIR DATA SEQUENCE ILRDIEQYYS TQIDEMPMNV ADLILE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.224 177.300 -0.127 0.000 1.155 38 P CA 0.000 63.057 63.100 -0.071 0.000 0.800 38 P CB 0.000 31.655 31.700 -0.075 0.000 0.726 39 T N -2.277 112.209 114.554 -0.114 0.000 2.742 39 T HA 0.621 4.973 4.350 0.004 0.000 0.282 39 T C 0.435 175.031 174.700 -0.174 0.000 1.025 39 T CA -0.577 61.422 62.100 -0.167 0.000 1.020 39 T CB 0.812 69.694 68.868 0.022 0.000 1.317 39 T HN -0.059 nan 8.240 nan 0.000 0.538 40 F N 0.740 120.728 119.950 0.063 0.000 2.615 40 F HA 0.150 4.679 4.527 0.003 0.000 0.297 40 F C 2.173 178.018 175.800 0.075 0.000 1.124 40 F CA 0.148 58.170 58.000 0.036 0.000 1.451 40 F CB -0.503 38.463 39.000 -0.057 0.000 1.103 40 F HN 0.548 nan 8.300 nan 0.000 0.569 41 D N -0.204 120.362 120.400 0.277 0.000 2.104 41 D HA -0.174 4.468 4.640 0.004 0.000 0.194 41 D C 2.228 178.610 176.300 0.136 0.000 0.994 41 D CA 2.218 56.344 54.000 0.211 0.000 0.830 41 D CB -0.749 40.160 40.800 0.182 0.000 0.959 41 D HN 0.307 nan 8.370 nan 0.000 0.452 42 T N -1.587 113.028 114.554 0.101 0.000 3.215 42 T HA 0.048 4.400 4.350 0.004 0.000 0.254 42 T C 1.599 176.343 174.700 0.073 0.000 1.149 42 T CA 0.119 62.261 62.100 0.071 0.000 1.042 42 T CB -0.306 68.590 68.868 0.046 0.000 0.966 42 T HN 0.062 nan 8.240 nan 0.000 0.534 43 M N 0.616 120.276 119.600 0.101 0.000 2.495 43 M HA 0.307 4.789 4.480 0.004 0.000 0.237 43 M C 1.547 177.896 176.300 0.081 0.000 1.131 43 M CA 0.283 55.642 55.300 0.097 0.000 1.032 43 M CB 0.058 32.744 32.600 0.143 0.000 1.513 43 M HN 0.467 nan 8.290 nan 0.000 0.488 44 G N 2.775 111.622 108.800 0.077 0.000 2.338 44 G HA2 -0.232 3.730 3.960 0.004 0.000 0.296 44 G HA3 -0.232 3.730 3.960 0.004 0.000 0.296 44 G C -0.235 174.696 174.900 0.052 0.000 1.040 44 G CA -0.003 45.132 45.100 0.059 0.000 1.004 44 G HN 0.432 nan 8.290 nan 0.000 0.509 45 L N -0.099 121.161 121.223 0.061 0.000 2.357 45 L HA 0.522 4.864 4.340 0.004 0.000 0.273 45 L C 1.612 178.499 176.870 0.028 0.000 1.080 45 L CA -1.333 53.528 54.840 0.035 0.000 0.803 45 L CB 0.797 42.871 42.059 0.026 0.000 1.174 45 L HN 0.482 nan 8.230 nan 0.000 0.443 46 R N 1.025 121.530 120.500 0.009 0.000 2.756 46 R HA 0.020 4.362 4.340 0.004 0.000 0.264 46 R C 0.299 176.610 176.300 0.019 0.000 1.026 46 R CA -0.344 55.761 56.100 0.009 0.000 1.121 46 R CB 0.650 30.946 30.300 -0.006 0.000 0.999 46 R HN 0.650 nan 8.270 nan 0.000 0.449 47 E N 1.335 121.550 120.200 0.025 0.000 2.005 47 E HA -0.247 4.105 4.350 0.004 0.000 0.198 47 E C 1.410 178.035 176.600 0.041 0.000 1.010 47 E CA 1.947 58.368 56.400 0.035 0.000 0.825 47 E CB -0.169 29.543 29.700 0.021 0.000 0.769 47 E HN 0.824 nan 8.360 nan 0.000 0.456 48 D N 0.923 121.344 120.400 0.034 0.000 2.322 48 D HA -0.209 4.433 4.640 0.004 0.000 0.210 48 D C 1.946 178.306 176.300 0.099 0.000 0.983 48 D CA 0.841 54.882 54.000 0.069 0.000 0.902 48 D CB -0.183 40.654 40.800 0.061 0.000 0.905 48 D HN 0.168 nan 8.370 nan 0.000 0.483 49 L N -0.367 120.879 121.223 0.037 0.000 2.200 49 L HA 0.127 4.469 4.340 0.004 0.000 0.200 49 L C 2.096 178.956 176.870 -0.017 0.000 1.072 49 L CA 0.648 55.480 54.840 -0.012 0.000 0.787 49 L CB -0.823 41.197 42.059 -0.065 0.000 0.957 49 L HN -0.029 nan 8.230 nan 0.000 0.459 50 L N 0.228 121.456 121.223 0.008 0.000 2.127 50 L HA -0.180 4.162 4.340 0.004 0.000 0.211 50 L C 2.750 179.721 176.870 0.169 0.000 1.089 50 L CA 1.770 56.632 54.840 0.035 0.000 0.757 50 L CB -0.763 41.372 42.059 0.127 0.000 0.899 50 L HN 0.385 nan 8.230 nan 0.000 0.434 51 R N -0.991 119.617 120.500 0.181 0.000 2.062 51 R HA -0.115 4.227 4.340 0.004 0.000 0.231 51 R C 2.196 178.704 176.300 0.347 0.000 1.136 51 R CA 1.363 57.607 56.100 0.241 0.000 0.948 51 R CB -0.775 29.584 30.300 0.098 0.000 0.845 51 R HN 0.485 nan 8.270 nan 0.000 0.430 52 G N 1.335 110.332 108.800 0.328 0.000 2.440 52 G HA2 -0.247 3.715 3.960 0.004 0.000 0.218 52 G HA3 -0.247 3.715 3.960 0.004 0.000 0.218 52 G C 1.518 176.461 174.900 0.071 0.000 1.154 52 G CA 0.944 46.140 45.100 0.159 0.000 0.767 52 G HN 0.274 nan 8.290 nan 0.000 0.552 53 I N -0.628 119.917 120.570 -0.041 0.000 2.099 53 I HA -0.240 3.932 4.170 0.004 0.000 0.239 53 I C 2.503 178.629 176.117 0.015 0.000 1.066 53 I CA 1.359 62.558 61.300 -0.168 0.000 1.324 53 I CB -0.363 37.318 38.000 -0.532 0.000 1.037 53 I HN 0.126 nan 8.210 nan 0.000 0.401 54 Y N 0.712 121.080 120.300 0.113 0.000 2.224 54 Y HA -0.187 4.364 4.550 0.003 0.000 0.289 54 Y C 2.600 178.592 175.900 0.154 0.000 1.146 54 Y CA 1.262 59.451 58.100 0.148 0.000 1.182 54 Y CB -0.767 37.766 38.460 0.121 0.000 0.983 54 Y HN 0.144 nan 8.280 nan 0.000 0.524 55 A N -1.131 121.887 122.820 0.329 0.000 1.969 55 A HA -0.236 4.086 4.320 0.004 0.000 0.218 55 A C 1.977 179.694 177.584 0.221 0.000 1.169 55 A CA 1.334 53.533 52.037 0.270 0.000 0.635 55 A CB -1.234 17.975 19.000 0.348 0.000 0.810 55 A HN 0.568 nan 8.150 nan 0.000 0.445 56 Y N 0.156 120.497 120.300 0.068 0.000 2.497 56 Y HA 0.155 4.708 4.550 0.005 0.000 0.292 56 Y C 1.733 177.682 175.900 0.083 0.000 1.137 56 Y CA 1.069 59.187 58.100 0.031 0.000 1.285 56 Y CB -0.175 38.269 38.460 -0.026 0.000 0.991 56 Y HN 0.485 nan 8.280 nan 0.000 0.556 57 G N -1.126 107.759 108.800 0.142 0.000 2.213 57 G HA2 -0.303 3.659 3.960 0.004 0.000 0.226 57 G HA3 -0.303 3.659 3.960 0.004 0.000 0.226 57 G C 0.183 175.160 174.900 0.127 0.000 0.992 57 G CA -0.073 45.068 45.100 0.068 0.000 0.632 57 G HN 0.285 nan 8.290 nan 0.000 0.511 58 F N 2.939 122.926 119.950 0.061 0.000 2.512 58 F HA 0.437 4.967 4.527 0.004 0.000 0.350 58 F C 1.461 177.342 175.800 0.134 0.000 1.212 58 F CA 0.490 58.556 58.000 0.111 0.000 1.099 58 F CB 0.379 39.471 39.000 0.152 0.000 1.238 58 F HN 0.271 nan 8.300 nan 0.000 0.600 59 E N 2.888 123.111 120.200 0.038 0.000 2.340 59 E HA 0.022 4.374 4.350 0.004 0.000 0.194 59 E C 0.216 176.887 176.600 0.119 0.000 0.996 59 E CA 0.282 56.791 56.400 0.183 0.000 0.869 59 E CB 0.479 30.308 29.700 0.215 0.000 0.835 59 E HN 0.370 nan 8.360 nan 0.000 0.493 60 K N 1.465 121.792 120.400 -0.122 0.000 2.565 60 K HA 0.229 4.551 4.320 0.004 0.000 0.251 60 K C -2.864 173.497 176.600 -0.398 0.000 0.956 60 K CA -1.873 54.264 56.287 -0.250 0.000 0.809 60 K CB 2.111 34.517 32.500 -0.157 0.000 1.267 60 K HN -0.175 nan 8.250 nan 0.000 0.438 61 P HA 0.068 nan 4.420 nan 0.000 0.278 61 P C -0.258 176.954 177.300 -0.147 0.000 1.238 61 P CA -0.350 62.592 63.100 -0.263 0.000 0.794 61 P CB 1.671 33.013 31.700 -0.597 0.000 0.955 62 S N 1.192 116.887 115.700 -0.008 0.000 2.598 62 S HA 0.208 4.680 4.470 0.004 0.000 0.256 62 S C 1.660 176.247 174.600 -0.022 0.000 1.350 62 S CA 0.273 58.468 58.200 -0.009 0.000 0.984 62 S CB -0.059 63.168 63.200 0.045 0.000 0.930 62 S HN 0.522 nan 8.310 nan 0.000 0.577 63 A N 1.886 124.698 122.820 -0.013 0.000 1.872 63 A HA 0.020 4.342 4.320 0.004 0.000 0.214 63 A C 2.089 179.678 177.584 0.008 0.000 1.187 63 A CA 1.602 53.632 52.037 -0.010 0.000 0.614 63 A CB -0.992 18.006 19.000 -0.005 0.000 0.826 63 A HN 1.031 nan 8.150 nan 0.000 0.442 64 I N -1.141 119.441 120.570 0.020 0.000 2.233 64 I HA -0.207 3.965 4.170 0.004 0.000 0.243 64 I C 2.070 178.212 176.117 0.042 0.000 1.093 64 I CA 2.048 63.367 61.300 0.031 0.000 1.380 64 I CB -0.918 37.102 38.000 0.033 0.000 1.067 64 I HN 0.360 nan 8.210 nan 0.000 0.413 65 Q N 0.501 120.336 119.800 0.057 0.000 2.152 65 Q HA -0.309 4.033 4.340 0.004 0.000 0.206 65 Q C 2.357 178.404 176.000 0.078 0.000 0.985 65 Q CA 2.150 58.004 55.803 0.085 0.000 0.863 65 Q CB -0.445 28.374 28.738 0.136 0.000 0.904 65 Q HN 0.759 nan 8.270 nan 0.000 0.422 66 Q N 0.990 120.816 119.800 0.043 0.000 2.096 66 Q HA -0.235 4.108 4.340 0.004 0.000 0.204 66 Q C 2.146 178.174 176.000 0.047 0.000 0.982 66 Q CA 1.439 57.261 55.803 0.031 0.000 0.850 66 Q CB 0.004 28.733 28.738 -0.017 0.000 0.901 66 Q HN 0.234 nan 8.270 nan 0.000 0.422 67 R N -0.282 120.242 120.500 0.040 0.000 2.080 67 R HA -0.194 4.148 4.340 0.004 0.000 0.236 67 R C 2.204 178.531 176.300 0.046 0.000 1.137 67 R CA 1.502 57.626 56.100 0.041 0.000 0.943 67 R CB -0.508 29.813 30.300 0.036 0.000 0.846 67 R HN 0.347 nan 8.270 nan 0.000 0.431 68 A N 1.297 124.147 122.820 0.049 0.000 1.869 68 A HA -0.245 4.077 4.320 0.004 0.000 0.218 68 A C 2.205 179.823 177.584 0.056 0.000 1.203 68 A CA 2.059 54.126 52.037 0.050 0.000 0.638 68 A CB -0.861 18.176 19.000 0.061 0.000 0.831 68 A HN 0.418 nan 8.150 nan 0.000 0.450 69 I N -0.973 119.640 120.570 0.072 0.000 2.069 69 I HA -0.315 3.857 4.170 0.004 0.000 0.237 69 I C 2.566 178.720 176.117 0.062 0.000 1.053 69 I CA 2.091 63.436 61.300 0.074 0.000 1.311 69 I CB -0.426 37.643 38.000 0.114 0.000 1.030 69 I HN 0.310 nan 8.210 nan 0.000 0.398 70 K N 0.750 121.189 120.400 0.065 0.000 2.052 70 K HA -0.269 4.053 4.320 0.004 0.000 0.215 70 K C 2.175 178.802 176.600 0.045 0.000 1.053 70 K CA 1.814 58.134 56.287 0.055 0.000 0.934 70 K CB -0.268 32.263 32.500 0.051 0.000 0.717 70 K HN 0.245 nan 8.250 nan 0.000 0.450 71 Q N -0.191 119.634 119.800 0.042 0.000 2.119 71 Q HA -0.036 4.306 4.340 0.004 0.000 0.201 71 Q C 2.305 178.320 176.000 0.026 0.000 0.972 71 Q CA 1.446 57.270 55.803 0.035 0.000 0.847 71 Q CB -0.105 28.652 28.738 0.032 0.000 0.903 71 Q HN 0.466 nan 8.270 nan 0.000 0.433 72 I N 0.229 120.814 120.570 0.025 0.000 2.315 72 I HA -0.241 3.931 4.170 0.004 0.000 0.248 72 I C 2.168 178.294 176.117 0.015 0.000 1.117 72 I CA 0.788 62.097 61.300 0.015 0.000 1.404 72 I CB -0.253 37.760 38.000 0.022 0.000 1.071 72 I HN 0.119 nan 8.210 nan 0.000 0.419 73 I N 0.683 121.266 120.570 0.022 0.000 2.226 73 I HA -0.266 3.906 4.170 0.004 0.000 0.245 73 I C 2.425 178.553 176.117 0.019 0.000 1.100 73 I CA 1.132 62.443 61.300 0.019 0.000 1.374 73 I CB -0.392 37.623 38.000 0.025 0.000 1.057 73 I HN 0.138 nan 8.210 nan 0.000 0.413 74 K N 0.621 121.036 120.400 0.025 0.000 2.218 74 K HA -0.144 4.178 4.320 0.004 0.000 0.205 74 K C 1.585 178.199 176.600 0.022 0.000 1.046 74 K CA 1.368 57.672 56.287 0.028 0.000 0.933 74 K CB -0.465 32.058 32.500 0.037 0.000 0.728 74 K HN 0.601 nan 8.250 nan 0.000 0.454 75 G N 0.458 109.267 108.800 0.016 0.000 2.231 75 G HA2 -0.196 3.767 3.960 0.004 0.000 0.206 75 G HA3 -0.196 3.767 3.960 0.004 0.000 0.206 75 G C 0.001 174.904 174.900 0.005 0.000 0.996 75 G CA -0.394 44.711 45.100 0.008 0.000 0.645 75 G HN 0.086 nan 8.290 nan 0.000 0.498 76 R N 1.404 121.910 120.500 0.012 0.000 2.698 76 R HA 0.236 4.578 4.340 0.004 0.000 0.266 76 R C -0.340 175.953 176.300 -0.012 0.000 1.026 76 R CA 0.044 56.148 56.100 0.007 0.000 1.102 76 R CB 0.037 30.347 30.300 0.017 0.000 0.978 76 R HN 0.282 nan 8.270 nan 0.000 0.436 77 D N 0.951 121.338 120.400 -0.021 0.000 2.350 77 D HA 0.195 4.837 4.640 0.004 0.000 0.249 77 D C -0.295 175.978 176.300 -0.045 0.000 1.119 77 D CA -0.022 53.951 54.000 -0.045 0.000 0.886 77 D CB 1.061 41.831 40.800 -0.050 0.000 1.195 77 D HN 0.009 nan 8.370 nan 0.000 0.437 78 V N 3.202 123.080 119.914 -0.061 0.000 2.680 78 V HA 0.438 4.560 4.120 0.004 0.000 0.309 78 V C 0.181 176.229 176.094 -0.077 0.000 1.052 78 V CA -0.787 61.481 62.300 -0.054 0.000 0.908 78 V CB 2.085 33.886 31.823 -0.036 0.000 1.001 78 V HN 0.383 nan 8.190 nan 0.000 0.431 79 I N 3.678 124.205 120.570 -0.073 0.000 2.502 79 I HA 0.561 4.733 4.170 0.004 0.000 0.276 79 I C 0.203 176.273 176.117 -0.078 0.000 1.057 79 I CA -0.360 60.881 61.300 -0.097 0.000 1.163 79 I CB 1.334 39.256 38.000 -0.129 0.000 1.288 79 I HN 0.678 nan 8.210 nan 0.000 0.479 80 A N 5.595 128.378 122.820 -0.062 0.000 2.276 80 A HA 0.459 4.781 4.320 0.004 0.000 0.316 80 A C -0.227 177.337 177.584 -0.034 0.000 1.229 80 A CA -0.421 51.597 52.037 -0.031 0.000 0.851 80 A CB 0.906 19.907 19.000 0.001 0.000 1.165 80 A HN 0.704 nan 8.150 nan 0.000 0.513 81 Q N 2.235 122.019 119.800 -0.027 0.000 2.295 81 Q HA 0.365 4.708 4.340 0.004 0.000 0.259 81 Q C 0.350 176.354 176.000 0.006 0.000 0.976 81 Q CA -0.143 55.647 55.803 -0.022 0.000 0.923 81 Q CB 0.658 29.385 28.738 -0.018 0.000 1.185 81 Q HN 0.848 nan 8.270 nan 0.000 0.410 82 S N 3.783 119.489 115.700 0.010 0.000 2.572 82 S HA 0.099 4.572 4.470 0.004 0.000 0.279 82 S C -0.687 173.931 174.600 0.030 0.000 1.341 82 S CA -0.305 57.913 58.200 0.030 0.000 1.043 82 S CB 0.973 64.192 63.200 0.032 0.000 0.887 82 S HN 0.756 nan 8.310 nan 0.000 0.516 83 Q N 2.721 122.544 119.800 0.039 0.000 2.305 83 Q HA 0.354 4.697 4.340 0.004 0.000 0.271 83 Q C -1.054 174.970 176.000 0.040 0.000 1.046 83 Q CA -0.507 55.318 55.803 0.036 0.000 0.798 83 Q CB 1.766 30.524 28.738 0.035 0.000 1.286 83 Q HN 0.720 nan 8.270 nan 0.000 0.435 84 S N 1.965 117.685 115.700 0.034 0.000 2.811 84 S HA 0.352 4.824 4.470 0.004 0.000 0.325 84 S C -0.017 174.605 174.600 0.037 0.000 1.224 84 S CA 0.919 59.140 58.200 0.034 0.000 1.125 84 S CB -0.328 62.888 63.200 0.027 0.000 0.867 84 S HN 0.731 nan 8.310 nan 0.000 0.512 85 G N 2.908 111.736 108.800 0.047 0.000 2.510 85 G HA2 0.409 4.372 3.960 0.004 0.000 0.277 85 G HA3 0.409 4.372 3.960 0.004 0.000 0.277 85 G C -1.098 173.845 174.900 0.071 0.000 1.223 85 G CA -0.598 44.533 45.100 0.052 0.000 0.887 85 G HN 0.429 nan 8.290 nan 0.000 0.485 86 T N 0.961 115.572 114.554 0.095 0.000 2.806 86 T HA 0.488 4.840 4.350 0.004 0.000 0.290 86 T C 1.007 175.867 174.700 0.267 0.000 0.966 86 T CA 1.098 63.288 62.100 0.150 0.000 1.060 86 T CB 0.777 69.709 68.868 0.105 0.000 0.927 86 T HN 2.014 nan 8.240 nan 0.000 0.485 87 G N 3.008 111.959 108.800 0.251 0.000 2.266 87 G HA2 -0.281 3.681 3.960 0.004 0.000 0.269 87 G HA3 -0.281 3.681 3.960 0.004 0.000 0.269 87 G C 0.837 175.770 174.900 0.056 0.000 0.863 87 G CA 0.380 45.587 45.100 0.177 0.000 1.268 87 G HN 0.655 nan 8.290 nan 0.000 0.426 88 K N -0.238 120.193 120.400 0.051 0.000 2.525 88 K HA 0.110 4.432 4.320 0.004 0.000 0.192 88 K C 2.332 178.913 176.600 -0.032 0.000 1.029 88 K CA 1.509 57.824 56.287 0.046 0.000 1.029 88 K CB -0.035 32.514 32.500 0.081 0.000 0.814 88 K HN 0.407 nan 8.250 nan 0.000 0.503 89 T N -0.576 113.881 114.554 -0.162 0.000 2.755 89 T HA 0.067 4.419 4.350 0.004 0.000 0.251 89 T C 1.677 175.865 174.700 -0.853 0.000 1.044 89 T CA 1.071 62.897 62.100 -0.456 0.000 1.154 89 T CB -0.361 68.350 68.868 -0.260 0.000 0.866 89 T HN 0.272 nan 8.240 nan 0.000 0.416 90 A N 1.438 123.911 122.820 -0.579 0.000 1.903 90 A HA -0.239 4.083 4.320 0.004 0.000 0.219 90 A C 2.461 179.658 177.584 -0.644 0.000 1.191 90 A CA 2.672 54.294 52.037 -0.692 0.000 0.638 90 A CB -1.634 16.884 19.000 -0.804 0.000 0.823 90 A HN 0.506 nan 8.150 nan 0.000 0.451 91 T N 0.151 114.426 114.554 -0.465 0.000 2.620 91 T HA -0.280 4.072 4.350 0.004 0.000 0.267 91 T C 1.536 176.150 174.700 -0.143 0.000 1.044 91 T CA 2.366 64.341 62.100 -0.210 0.000 1.161 91 T CB -0.634 68.221 68.868 -0.021 0.000 0.862 91 T HN 0.829 nan 8.240 nan 0.000 0.438 92 F N 1.204 121.091 119.950 -0.106 0.000 2.335 92 F HA 0.279 4.808 4.527 0.002 0.000 0.296 92 F C 2.361 178.086 175.800 -0.124 0.000 1.091 92 F CA 0.362 58.305 58.000 -0.095 0.000 1.399 92 F CB -1.059 37.892 39.000 -0.081 0.000 1.067 92 F HN -0.021 nan 8.300 nan 0.000 0.520 93 S N 1.891 117.193 115.700 -0.663 0.000 2.359 93 S HA -0.141 4.331 4.470 0.004 0.000 0.224 93 S C 2.142 176.585 174.600 -0.262 0.000 1.035 93 S CA 1.795 59.745 58.200 -0.415 0.000 1.018 93 S CB -0.685 62.147 63.200 -0.614 0.000 0.876 93 S HN 0.461 nan 8.310 nan 0.000 0.448 94 I N 1.457 121.829 120.570 -0.330 0.000 2.194 94 I HA -0.227 3.945 4.170 0.004 0.000 0.246 94 I C 2.457 178.488 176.117 -0.144 0.000 1.093 94 I CA 1.005 62.139 61.300 -0.276 0.000 1.355 94 I CB -0.544 37.265 38.000 -0.318 0.000 1.046 94 I HN 0.239 nan 8.210 nan 0.000 0.413 95 S N 0.479 116.135 115.700 -0.073 0.000 2.344 95 S HA -0.161 4.311 4.470 0.004 0.000 0.217 95 S C 2.110 176.703 174.600 -0.012 0.000 1.033 95 S CA 1.420 59.614 58.200 -0.009 0.000 1.017 95 S CB -0.505 62.722 63.200 0.046 0.000 0.941 95 S HN 0.205 nan 8.310 nan 0.000 0.430 96 V N 2.577 122.502 119.914 0.020 0.000 2.222 96 V HA -0.266 3.856 4.120 0.004 0.000 0.252 96 V C 2.300 178.371 176.094 -0.037 0.000 1.060 96 V CA 1.990 64.297 62.300 0.011 0.000 1.027 96 V CB -0.912 30.945 31.823 0.057 0.000 0.644 96 V HN 0.406 nan 8.190 nan 0.000 0.448 97 L N -0.571 120.608 121.223 -0.073 0.000 1.997 97 L HA -0.327 4.016 4.340 0.004 0.000 0.216 97 L C 2.712 179.528 176.870 -0.090 0.000 1.074 97 L CA 2.328 57.107 54.840 -0.102 0.000 0.763 97 L CB -0.733 41.241 42.059 -0.142 0.000 0.890 97 L HN 0.431 nan 8.230 nan 0.000 0.434 98 Q N 0.211 119.964 119.800 -0.078 0.000 2.062 98 Q HA -0.210 4.133 4.340 0.004 0.000 0.209 98 Q C 1.266 177.238 176.000 -0.046 0.000 0.996 98 Q CA 1.823 57.591 55.803 -0.057 0.000 0.859 98 Q CB -0.488 28.226 28.738 -0.040 0.000 0.920 98 Q HN 0.568 nan 8.270 nan 0.000 0.415 99 C N 2.036 121.313 119.300 -0.038 0.000 3.025 99 C HA 0.439 4.901 4.460 0.004 0.000 0.547 99 C C -0.165 174.801 174.990 -0.040 0.000 1.058 99 C CA -0.692 58.309 59.018 -0.030 0.000 1.164 99 C CB -2.218 25.511 27.740 -0.017 0.000 1.405 99 C HN 0.368 nan 8.230 nan 0.000 0.610 100 L N 0.623 121.811 121.223 -0.059 0.000 2.359 100 L HA 0.536 4.878 4.340 0.004 0.000 0.256 100 L C -0.688 176.134 176.870 -0.080 0.000 1.026 100 L CA -0.318 54.473 54.840 -0.081 0.000 0.828 100 L CB 2.006 43.977 42.059 -0.146 0.000 1.406 100 L HN 0.059 nan 8.230 nan 0.000 0.413 101 D N 1.455 121.810 120.400 -0.075 0.000 2.432 101 D HA 0.237 4.879 4.640 0.004 0.000 0.265 101 D C 1.108 177.371 176.300 -0.062 0.000 1.160 101 D CA -0.411 53.561 54.000 -0.048 0.000 0.911 101 D CB 0.829 41.625 40.800 -0.006 0.000 1.052 101 D HN 0.269 nan 8.370 nan 0.000 0.508 102 I N 1.573 122.060 120.570 -0.138 0.000 2.074 102 I HA -0.341 3.831 4.170 0.004 0.000 0.238 102 I C 2.097 178.263 176.117 0.081 0.000 1.037 102 I CA 1.360 62.565 61.300 -0.159 0.000 1.301 102 I CB -1.271 36.660 38.000 -0.114 0.000 1.016 102 I HN 0.462 nan 8.210 nan 0.000 0.400 103 Q N 0.561 120.386 119.800 0.041 0.000 2.458 103 Q HA -0.111 4.231 4.340 0.004 0.000 0.215 103 Q C 0.685 176.725 176.000 0.066 0.000 0.989 103 Q CA 0.699 56.533 55.803 0.052 0.000 0.895 103 Q CB -0.849 27.904 28.738 0.025 0.000 0.934 103 Q HN 0.432 nan 8.270 nan 0.000 0.475 104 V N 2.511 122.482 119.914 0.095 0.000 2.239 104 V HA 0.185 4.307 4.120 0.004 0.000 0.267 104 V C 0.228 176.378 176.094 0.094 0.000 1.056 104 V CA -0.417 61.926 62.300 0.071 0.000 0.830 104 V CB 0.567 32.420 31.823 0.050 0.000 1.090 104 V HN 0.094 nan 8.190 nan 0.000 0.459 105 R N 3.701 124.199 120.500 -0.004 0.000 2.488 105 R HA 0.337 4.679 4.340 0.004 0.000 0.306 105 R C 0.035 176.211 176.300 -0.206 0.000 1.271 105 R CA 0.221 56.175 56.100 -0.243 0.000 1.022 105 R CB 0.211 30.323 30.300 -0.313 0.000 1.054 105 R HN 0.767 nan 8.270 nan 0.000 0.500 106 E N 0.976 121.083 120.200 -0.156 0.000 2.400 106 E HA 0.059 4.411 4.350 0.004 0.000 0.285 106 E C -1.208 175.372 176.600 -0.032 0.000 1.005 106 E CA -0.516 55.830 56.400 -0.090 0.000 0.816 106 E CB 1.467 31.143 29.700 -0.040 0.000 1.220 106 E HN 0.201 nan 8.360 nan 0.000 0.426 107 T N 3.713 118.248 114.554 -0.032 0.000 2.666 107 T HA -0.050 4.302 4.350 0.004 0.000 0.265 107 T C 0.665 175.378 174.700 0.021 0.000 1.009 107 T CA 0.907 63.009 62.100 0.004 0.000 1.238 107 T CB 0.230 69.099 68.868 0.001 0.000 0.969 107 T HN 0.403 nan 8.240 nan 0.000 0.515 108 Q N 1.337 121.161 119.800 0.041 0.000 2.378 108 Q HA 0.368 4.710 4.340 0.004 0.000 0.229 108 Q C 0.632 176.638 176.000 0.011 0.000 0.882 108 Q CA 0.005 55.824 55.803 0.027 0.000 0.936 108 Q CB 0.799 29.560 28.738 0.038 0.000 1.092 108 Q HN 0.703 nan 8.270 nan 0.000 0.535 109 A N 1.226 124.054 122.820 0.013 0.000 2.422 109 A HA 0.619 4.941 4.320 0.004 0.000 0.302 109 A C -1.782 175.799 177.584 -0.004 0.000 1.041 109 A CA -0.552 51.483 52.037 -0.003 0.000 0.708 109 A CB 1.438 20.436 19.000 -0.002 0.000 1.257 109 A HN 0.133 nan 8.150 nan 0.000 0.414 110 L N 3.110 124.319 121.223 -0.022 0.000 2.356 110 L HA 0.763 5.105 4.340 0.004 0.000 0.277 110 L C -1.257 175.578 176.870 -0.059 0.000 0.996 110 L CA -0.333 54.492 54.840 -0.025 0.000 0.822 110 L CB 1.106 43.157 42.059 -0.013 0.000 1.256 110 L HN 0.597 nan 8.230 nan 0.000 0.413 111 I N 6.023 126.558 120.570 -0.059 0.000 2.406 111 I HA 0.413 4.586 4.170 0.004 0.000 0.290 111 I C -0.792 175.264 176.117 -0.102 0.000 0.999 111 I CA -0.604 60.633 61.300 -0.104 0.000 1.124 111 I CB 1.610 39.570 38.000 -0.067 0.000 1.289 111 I HN 0.450 nan 8.210 nan 0.000 0.441 112 L N 5.807 126.945 121.223 -0.142 0.000 2.329 112 L HA 0.875 5.217 4.340 0.004 0.000 0.279 112 L C -0.098 176.666 176.870 -0.176 0.000 1.014 112 L CA -0.588 54.168 54.840 -0.140 0.000 0.814 112 L CB 1.765 43.743 42.059 -0.135 0.000 1.257 112 L HN 0.664 nan 8.230 nan 0.000 0.424 113 A N 3.666 126.376 122.820 -0.184 0.000 2.469 113 A HA 0.778 5.100 4.320 0.004 0.000 0.299 113 A C -2.248 175.162 177.584 -0.291 0.000 1.098 113 A CA -1.287 50.637 52.037 -0.188 0.000 0.737 113 A CB 1.672 20.607 19.000 -0.108 0.000 1.312 113 A HN 0.551 nan 8.150 nan 0.000 0.414 114 P HA 0.006 nan 4.420 nan 0.000 0.233 114 P C 0.395 177.578 177.300 -0.194 0.000 1.167 114 P CA 1.455 64.355 63.100 -0.333 0.000 0.770 114 P CB 0.048 31.646 31.700 -0.170 0.000 0.837 115 T N -4.592 109.894 114.554 -0.113 0.000 2.916 115 T HA 0.435 4.787 4.350 0.004 0.000 0.305 115 T C 0.938 175.621 174.700 -0.028 0.000 1.119 115 T CA -0.930 61.149 62.100 -0.035 0.000 1.008 115 T CB 2.232 71.097 68.868 -0.005 0.000 1.129 115 T HN -0.210 nan 8.240 nan 0.000 0.480 116 R N 0.789 121.289 120.500 -0.000 0.000 2.097 116 R HA -0.145 4.198 4.340 0.004 0.000 0.236 116 R C 1.999 178.291 176.300 -0.013 0.000 1.135 116 R CA 2.130 58.227 56.100 -0.005 0.000 0.934 116 R CB -0.524 29.784 30.300 0.013 0.000 0.846 116 R HN 0.701 nan 8.270 nan 0.000 0.431 117 E N 0.797 120.995 120.200 -0.003 0.000 2.068 117 E HA -0.242 4.110 4.350 0.004 0.000 0.207 117 E C 1.820 178.415 176.600 -0.008 0.000 1.032 117 E CA 1.347 57.745 56.400 -0.002 0.000 0.839 117 E CB -0.509 29.194 29.700 0.005 0.000 0.758 117 E HN 0.121 nan 8.360 nan 0.000 0.457 118 L N 0.397 121.615 121.223 -0.009 0.000 2.042 118 L HA -0.118 4.224 4.340 0.004 0.000 0.210 118 L C 2.048 178.909 176.870 -0.015 0.000 1.076 118 L CA 2.177 57.012 54.840 -0.008 0.000 0.749 118 L CB -1.064 40.988 42.059 -0.012 0.000 0.893 118 L HN 0.147 nan 8.230 nan 0.000 0.432 119 A N -1.061 121.740 122.820 -0.032 0.000 1.892 119 A HA -0.207 4.115 4.320 0.004 0.000 0.218 119 A C 2.272 179.829 177.584 -0.044 0.000 1.188 119 A CA 2.381 54.391 52.037 -0.044 0.000 0.631 119 A CB -1.197 17.766 19.000 -0.061 0.000 0.822 119 A HN 0.330 nan 8.150 nan 0.000 0.447 120 V N -0.024 119.864 119.914 -0.044 0.000 2.261 120 V HA -0.352 3.770 4.120 0.004 0.000 0.246 120 V C 2.629 178.706 176.094 -0.028 0.000 1.047 120 V CA 2.263 64.537 62.300 -0.044 0.000 1.015 120 V CB -1.168 30.637 31.823 -0.030 0.000 0.642 120 V HN 0.662 nan 8.190 nan 0.000 0.446 121 Q N -0.268 119.523 119.800 -0.015 0.000 2.082 121 Q HA -0.266 4.077 4.340 0.004 0.000 0.211 121 Q C 2.279 178.266 176.000 -0.022 0.000 1.002 121 Q CA 2.386 58.184 55.803 -0.008 0.000 0.868 121 Q CB -0.480 28.259 28.738 0.002 0.000 0.931 121 Q HN 0.584 nan 8.270 nan 0.000 0.414 122 I N 0.638 121.200 120.570 -0.013 0.000 2.185 122 I HA -0.372 3.801 4.170 0.004 0.000 0.246 122 I C 2.765 178.855 176.117 -0.045 0.000 1.088 122 I CA 1.668 62.961 61.300 -0.012 0.000 1.347 122 I CB -0.510 37.525 38.000 0.058 0.000 1.041 122 I HN 0.407 nan 8.210 nan 0.000 0.415 123 Q N 1.709 121.485 119.800 -0.040 0.000 1.965 123 Q HA -0.234 4.108 4.340 0.004 0.000 0.200 123 Q C 2.227 178.194 176.000 -0.055 0.000 0.981 123 Q CA 1.565 57.340 55.803 -0.046 0.000 0.834 123 Q CB -0.049 28.660 28.738 -0.048 0.000 0.900 123 Q HN 0.365 nan 8.270 nan 0.000 0.426 124 K N -0.304 120.072 120.400 -0.040 0.000 2.127 124 K HA -0.196 4.126 4.320 0.004 0.000 0.208 124 K C 1.992 178.558 176.600 -0.058 0.000 1.047 124 K CA 1.278 57.547 56.287 -0.031 0.000 0.927 124 K CB -0.385 32.110 32.500 -0.007 0.000 0.716 124 K HN 0.474 nan 8.250 nan 0.000 0.450 125 G N 1.106 109.852 108.800 -0.089 0.000 2.404 125 G HA2 -0.196 3.766 3.960 0.004 0.000 0.214 125 G HA3 -0.196 3.766 3.960 0.004 0.000 0.214 125 G C 1.483 176.203 174.900 -0.301 0.000 1.189 125 G CA 0.251 45.237 45.100 -0.190 0.000 0.789 125 G HN 0.097 nan 8.290 nan 0.000 0.533 126 L N -0.077 121.010 121.223 -0.226 0.000 2.013 126 L HA -0.091 4.251 4.340 0.004 0.000 0.212 126 L C 2.973 179.726 176.870 -0.196 0.000 1.073 126 L CA 0.878 55.588 54.840 -0.218 0.000 0.753 126 L CB -0.308 41.675 42.059 -0.127 0.000 0.890 126 L HN 0.212 nan 8.230 nan 0.000 0.432 127 L N -0.850 120.290 121.223 -0.138 0.000 2.046 127 L HA -0.214 4.128 4.340 0.004 0.000 0.208 127 L C 2.768 179.546 176.870 -0.154 0.000 1.077 127 L CA 1.281 56.053 54.840 -0.113 0.000 0.747 127 L CB -0.678 41.343 42.059 -0.064 0.000 0.896 127 L HN 0.248 nan 8.230 nan 0.000 0.432 128 A N -0.375 122.346 122.820 -0.165 0.000 1.969 128 A HA -0.121 4.201 4.320 0.004 0.000 0.218 128 A C 2.222 179.649 177.584 -0.262 0.000 1.169 128 A CA 1.338 53.280 52.037 -0.158 0.000 0.635 128 A CB -0.544 18.426 19.000 -0.049 0.000 0.810 128 A HN 0.376 nan 8.150 nan 0.000 0.445 129 L N -1.390 119.604 121.223 -0.382 0.000 2.179 129 L HA 0.046 4.388 4.340 0.004 0.000 0.208 129 L C 2.251 178.962 176.870 -0.264 0.000 1.096 129 L CA 0.922 55.520 54.840 -0.402 0.000 0.779 129 L CB -0.094 41.651 42.059 -0.523 0.000 0.922 129 L HN 0.461 nan 8.230 nan 0.000 0.443 130 G N -2.057 106.606 108.800 -0.228 0.000 3.502 130 G HA2 -0.096 3.866 3.960 0.004 0.000 0.267 130 G HA3 -0.096 3.866 3.960 0.004 0.000 0.267 130 G C 0.820 175.618 174.900 -0.171 0.000 1.090 130 G CA -0.156 44.845 45.100 -0.164 0.000 0.795 130 G HN 0.115 nan 8.290 nan 0.000 0.535 131 D N 0.833 121.065 120.400 -0.281 0.000 2.220 131 D HA -0.206 4.436 4.640 0.004 0.000 0.198 131 D C 1.017 177.144 176.300 -0.288 0.000 1.001 131 D CA 1.034 54.828 54.000 -0.343 0.000 0.875 131 D CB 0.044 40.518 40.800 -0.544 0.000 0.921 131 D HN 0.409 nan 8.370 nan 0.000 0.454 132 Y N -0.986 119.303 120.300 -0.019 0.000 2.470 132 Y HA 0.307 4.859 4.550 0.002 0.000 0.284 132 Y C 1.505 177.391 175.900 -0.023 0.000 1.188 132 Y CA 0.086 58.179 58.100 -0.012 0.000 1.269 132 Y CB -0.238 38.220 38.460 -0.004 0.000 1.094 132 Y HN 0.015 nan 8.280 nan 0.000 0.518 133 M N -0.911 118.723 119.600 0.057 0.000 2.306 133 M HA 0.144 4.626 4.480 0.004 0.000 0.292 133 M C 0.274 176.573 176.300 -0.003 0.000 1.018 133 M CA -0.100 55.206 55.300 0.010 0.000 1.007 133 M CB 0.192 32.764 32.600 -0.046 0.000 1.510 133 M HN 0.126 nan 8.290 nan 0.000 0.537 134 N N 1.836 120.546 118.700 0.016 0.000 2.686 134 N HA -0.155 4.587 4.740 0.004 0.000 0.261 134 N C -0.997 174.530 175.510 0.028 0.000 1.001 134 N CA 0.248 53.315 53.050 0.028 0.000 0.764 134 N CB -0.488 38.026 38.487 0.045 0.000 0.898 134 N HN 0.301 nan 8.380 nan 0.000 0.544 135 V N 1.018 120.937 119.914 0.007 0.000 2.532 135 V HA 0.526 4.648 4.120 0.004 0.000 0.295 135 V C -0.378 175.778 176.094 0.103 0.000 1.041 135 V CA -0.557 61.768 62.300 0.042 0.000 0.926 135 V CB 1.718 33.507 31.823 -0.056 0.000 0.992 135 V HN 0.331 nan 8.190 nan 0.000 0.457 136 Q N 5.025 124.968 119.800 0.237 0.000 2.290 136 Q HA 0.496 4.838 4.340 0.004 0.000 0.259 136 Q C -0.726 175.312 176.000 0.062 0.000 0.941 136 Q CA -0.122 55.707 55.803 0.043 0.000 0.912 136 Q CB 1.349 29.968 28.738 -0.198 0.000 1.244 136 Q HN 0.839 nan 8.270 nan 0.000 0.441 137 C N 3.126 122.456 119.300 0.049 0.000 2.608 137 C HA 0.666 5.128 4.460 0.004 0.000 0.325 137 C C -1.309 173.748 174.990 0.111 0.000 1.147 137 C CA -0.339 58.716 59.018 0.062 0.000 1.359 137 C CB 1.100 28.857 27.740 0.027 0.000 1.912 137 C HN 1.012 nan 8.230 nan 0.000 0.466 138 H N 2.902 121.968 119.070 -0.006 0.000 2.821 138 H HA 0.792 5.349 4.556 0.003 0.000 0.373 138 H C -0.542 174.787 175.328 0.001 0.000 1.165 138 H CA 0.446 56.494 56.048 -0.001 0.000 1.154 138 H CB 2.046 31.809 29.762 0.001 0.000 1.765 138 H HN 1.013 nan 8.280 nan 0.000 0.549 139 A N 2.648 124.981 122.820 -0.811 0.000 2.331 139 A HA 0.549 4.871 4.320 0.004 0.000 0.320 139 A C -0.712 176.416 177.584 -0.761 0.000 1.138 139 A CA -0.554 51.152 52.037 -0.552 0.000 0.790 139 A CB 0.224 19.045 19.000 -0.298 0.000 1.206 139 A HN 0.756 nan 8.150 nan 0.000 0.470 140 C N 1.774 120.891 119.300 -0.305 0.000 2.365 140 C HA 0.892 5.354 4.460 0.004 0.000 0.351 140 C C 0.319 175.280 174.990 -0.048 0.000 1.240 140 C CA -0.013 58.939 59.018 -0.110 0.000 2.062 140 C CB -0.843 26.906 27.740 0.015 0.000 2.387 140 C HN 0.858 nan 8.230 nan 0.000 0.537 141 I N 0.369 120.944 120.570 0.008 0.000 1.568 141 I HA 0.396 4.568 4.170 0.004 0.000 0.312 141 I C 0.428 176.566 176.117 0.034 0.000 3.174 141 I CA 0.660 61.974 61.300 0.023 0.000 1.046 141 I CB 0.051 38.059 38.000 0.013 0.000 2.548 141 I HN 0.931 nan 8.210 nan 0.000 0.694 142 G N 1.254 110.073 108.800 0.033 0.000 2.483 142 G HA2 0.393 4.355 3.960 0.004 0.000 0.196 142 G HA3 0.393 4.355 3.960 0.004 0.000 0.196 142 G C 1.032 175.950 174.900 0.029 0.000 2.335 142 G CA 1.037 46.156 45.100 0.032 0.000 1.576 142 G HN 2.323 nan 8.290 nan 0.000 0.499 143 G N -1.444 107.373 108.800 0.029 0.000 2.475 143 G HA2 -0.159 3.803 3.960 0.004 0.000 0.209 143 G HA3 -0.159 3.803 3.960 0.004 0.000 0.209 143 G C 1.357 176.268 174.900 0.018 0.000 1.127 143 G CA 1.416 46.529 45.100 0.022 0.000 0.681 143 G HN 1.692 nan 8.290 nan 0.000 0.517 144 T N 1.099 115.664 114.554 0.019 0.000 3.072 144 T HA 0.084 4.437 4.350 0.004 0.000 0.266 144 T C 1.639 176.349 174.700 0.018 0.000 1.127 144 T CA 1.337 63.447 62.100 0.015 0.000 1.107 144 T CB -0.113 68.764 68.868 0.015 0.000 0.910 144 T HN 0.469 nan 8.240 nan 0.000 0.513 145 N N 1.081 119.797 118.700 0.026 0.000 2.197 145 N HA -0.017 4.725 4.740 0.004 0.000 0.201 145 N C 1.977 177.508 175.510 0.036 0.000 1.148 145 N CA 0.421 53.491 53.050 0.035 0.000 0.883 145 N CB 0.493 39.011 38.487 0.052 0.000 1.012 145 N HN 0.312 nan 8.380 nan 0.000 0.507 146 V N -0.717 119.214 119.914 0.029 0.000 2.418 146 V HA -0.182 3.940 4.120 0.004 0.000 0.258 146 V C 2.218 178.319 176.094 0.012 0.000 1.088 146 V CA 2.278 64.593 62.300 0.024 0.000 1.091 146 V CB -1.587 30.243 31.823 0.011 0.000 0.669 146 V HN 0.190 nan 8.190 nan 0.000 0.461 147 G N -0.218 108.585 108.800 0.005 0.000 2.394 147 G HA2 -0.223 3.739 3.960 0.004 0.000 0.214 147 G HA3 -0.223 3.739 3.960 0.004 0.000 0.214 147 G C 1.448 176.339 174.900 -0.014 0.000 1.176 147 G CA 0.821 45.916 45.100 -0.007 0.000 0.786 147 G HN 0.585 nan 8.290 nan 0.000 0.533 148 E N 0.856 121.051 120.200 -0.008 0.000 2.150 148 E HA -0.070 4.283 4.350 0.004 0.000 0.193 148 E C 1.936 178.505 176.600 -0.051 0.000 0.985 148 E CA 1.017 57.403 56.400 -0.025 0.000 0.814 148 E CB -0.275 29.425 29.700 -0.000 0.000 0.752 148 E HN 0.249 nan 8.360 nan 0.000 0.466 149 D N -0.051 120.354 120.400 0.009 0.000 2.088 149 D HA -0.158 4.484 4.640 0.004 0.000 0.191 149 D C 1.942 178.224 176.300 -0.029 0.000 0.992 149 D CA 1.585 55.617 54.000 0.052 0.000 0.831 149 D CB -0.238 40.626 40.800 0.107 0.000 0.973 149 D HN 0.286 nan 8.370 nan 0.000 0.447 150 I N 0.383 120.943 120.570 -0.016 0.000 2.394 150 I HA -0.202 3.970 4.170 0.004 0.000 0.251 150 I C 2.571 178.662 176.117 -0.044 0.000 1.136 150 I CA 0.606 61.890 61.300 -0.026 0.000 1.425 150 I CB -0.314 37.673 38.000 -0.021 0.000 1.079 150 I HN 0.003 nan 8.210 nan 0.000 0.425 151 R N 1.989 122.458 120.500 -0.052 0.000 2.094 151 R HA -0.226 4.116 4.340 0.004 0.000 0.239 151 R C 2.214 178.480 176.300 -0.056 0.000 1.137 151 R CA 1.876 57.944 56.100 -0.054 0.000 0.943 151 R CB -0.106 30.159 30.300 -0.059 0.000 0.850 151 R HN 0.301 nan 8.270 nan 0.000 0.433 152 K N 0.358 120.687 120.400 -0.118 0.000 2.062 152 K HA -0.060 4.262 4.320 0.004 0.000 0.205 152 K C 2.231 178.786 176.600 -0.075 0.000 1.051 152 K CA 1.281 57.497 56.287 -0.119 0.000 0.941 152 K CB -0.184 32.096 32.500 -0.367 0.000 0.719 152 K HN 0.211 nan 8.250 nan 0.000 0.440 153 L N 1.493 122.660 121.223 -0.094 0.000 2.137 153 L HA -0.282 4.061 4.340 0.004 0.000 0.213 153 L C 1.740 178.594 176.870 -0.027 0.000 1.085 153 L CA 1.189 56.005 54.840 -0.039 0.000 0.760 153 L CB -0.461 41.590 42.059 -0.013 0.000 0.893 153 L HN 0.271 nan 8.230 nan 0.000 0.434 154 D N -1.373 119.022 120.400 -0.008 0.000 2.194 154 D HA -0.181 4.461 4.640 0.004 0.000 0.204 154 D C 1.885 178.221 176.300 0.061 0.000 0.964 154 D CA 0.738 54.744 54.000 0.011 0.000 0.846 154 D CB -0.075 40.729 40.800 0.007 0.000 0.962 154 D HN 0.306 nan 8.370 nan 0.000 0.490 155 Y N 1.811 122.061 120.300 -0.084 0.000 2.483 155 Y HA 0.083 4.636 4.550 0.005 0.000 0.291 155 Y C 0.808 176.647 175.900 -0.102 0.000 1.143 155 Y CA 0.948 58.998 58.100 -0.084 0.000 1.289 155 Y CB -0.270 38.138 38.460 -0.088 0.000 0.983 155 Y HN 0.025 nan 8.280 nan 0.000 0.556 156 G N 2.198 110.924 108.800 -0.123 0.000 2.860 156 G HA2 -0.141 3.821 3.960 0.004 0.000 0.547 156 G HA3 -0.141 3.821 3.960 0.004 0.000 0.547 156 G C -1.117 173.563 174.900 -0.367 0.000 1.103 156 G CA -0.483 44.465 45.100 -0.252 0.000 1.126 156 G HN 0.205 nan 8.290 nan 0.000 0.490 157 Q N 1.247 120.919 119.800 -0.212 0.000 2.360 157 Q HA 0.344 4.686 4.340 0.004 0.000 0.254 157 Q C 1.397 177.332 176.000 -0.108 0.000 0.975 157 Q CA -0.467 55.243 55.803 -0.156 0.000 0.912 157 Q CB 0.642 29.367 28.738 -0.022 0.000 1.212 157 Q HN 0.820 nan 8.270 nan 0.000 0.452 158 H N 0.301 119.326 119.070 -0.075 0.000 2.426 158 H HA -0.051 4.505 4.556 0.001 0.000 0.298 158 H C 0.234 175.540 175.328 -0.036 0.000 1.107 158 H CA 0.845 56.858 56.048 -0.058 0.000 1.298 158 H CB 0.623 30.346 29.762 -0.065 0.000 1.377 158 H HN 0.181 nan 8.280 nan 0.000 0.519 159 V N 0.565 120.537 119.914 0.097 0.000 2.851 159 V HA 0.293 4.416 4.120 0.004 0.000 0.307 159 V C -0.838 175.282 176.094 0.042 0.000 1.129 159 V CA -0.844 61.487 62.300 0.053 0.000 0.932 159 V CB 2.692 34.538 31.823 0.038 0.000 1.024 159 V HN -0.157 nan 8.190 nan 0.000 0.426 160 V N 2.658 122.589 119.914 0.028 0.000 2.735 160 V HA 0.972 5.094 4.120 0.004 0.000 0.310 160 V C 0.034 176.124 176.094 -0.006 0.000 1.061 160 V CA -0.324 61.990 62.300 0.023 0.000 0.913 160 V CB 2.006 33.851 31.823 0.038 0.000 1.005 160 V HN 1.126 nan 8.190 nan 0.000 0.428 161 A N 2.348 125.147 122.820 -0.035 0.000 2.454 161 A HA 1.071 5.393 4.320 0.004 0.000 0.302 161 A C -0.155 177.388 177.584 -0.068 0.000 1.079 161 A CA -0.072 51.936 52.037 -0.048 0.000 0.731 161 A CB 2.169 21.144 19.000 -0.042 0.000 1.299 161 A HN 1.754 nan 8.150 nan 0.000 0.413 162 G N -0.468 108.295 108.800 -0.060 0.000 2.325 162 G HA2 0.595 4.557 3.960 0.004 0.000 0.297 162 G HA3 0.595 4.557 3.960 0.004 0.000 0.297 162 G C -0.379 174.487 174.900 -0.057 0.000 1.448 162 G CA 0.167 45.235 45.100 -0.052 0.000 0.838 162 G HN 1.608 nan 8.290 nan 0.000 0.579 163 T N -0.638 113.892 114.554 -0.039 0.000 2.856 163 T HA 0.435 4.787 4.350 0.004 0.000 0.306 163 T C -1.404 173.300 174.700 0.007 0.000 1.062 163 T CA -0.613 61.431 62.100 -0.095 0.000 1.083 163 T CB 1.649 70.534 68.868 0.028 0.000 0.984 163 T HN 0.147 nan 8.240 nan 0.000 0.542 164 P HA -0.041 nan 4.420 nan 0.000 0.216 164 P C 1.791 179.286 177.300 0.325 0.000 1.150 164 P CA 1.414 64.612 63.100 0.163 0.000 0.843 164 P CB -0.417 31.422 31.700 0.232 0.000 0.787 165 G N 0.138 109.224 108.800 0.476 0.000 2.604 165 G HA2 -0.305 3.657 3.960 0.004 0.000 0.216 165 G HA3 -0.305 3.657 3.960 0.004 0.000 0.216 165 G C 1.742 176.797 174.900 0.259 0.000 1.265 165 G CA 1.285 46.596 45.100 0.351 0.000 0.804 165 G HN 0.155 nan 8.290 nan 0.000 0.579 166 R N -0.004 120.612 120.500 0.193 0.000 2.113 166 R HA -0.108 4.234 4.340 0.004 0.000 0.244 166 R C 2.645 179.011 176.300 0.110 0.000 1.142 166 R CA 1.973 58.144 56.100 0.118 0.000 0.953 166 R CB -0.925 29.426 30.300 0.086 0.000 0.860 166 R HN 0.235 nan 8.270 nan 0.000 0.438 167 V N 0.590 120.579 119.914 0.125 0.000 2.332 167 V HA -0.235 3.887 4.120 0.004 0.000 0.248 167 V C 2.110 178.307 176.094 0.172 0.000 1.055 167 V CA 1.978 64.346 62.300 0.114 0.000 1.038 167 V CB -0.839 31.040 31.823 0.092 0.000 0.651 167 V HN 0.339 nan 8.190 nan 0.000 0.450 168 F N 1.677 121.651 119.950 0.041 0.000 2.134 168 F HA -0.150 4.379 4.527 0.002 0.000 0.299 168 F C 2.142 177.922 175.800 -0.033 0.000 1.097 168 F CA 1.869 59.882 58.000 0.023 0.000 1.264 168 F CB -0.709 38.337 39.000 0.077 0.000 1.001 168 F HN 0.254 nan 8.300 nan 0.000 0.479 169 D N 0.121 120.470 120.400 -0.085 0.000 2.108 169 D HA -0.217 4.426 4.640 0.004 0.000 0.190 169 D C 2.202 178.383 176.300 -0.198 0.000 0.995 169 D CA 1.800 55.663 54.000 -0.230 0.000 0.834 169 D CB -0.201 40.549 40.800 -0.083 0.000 0.967 169 D HN 0.115 nan 8.370 nan 0.000 0.446 170 M N 0.004 119.555 119.600 -0.082 0.000 2.337 170 M HA -0.119 4.364 4.480 0.004 0.000 0.261 170 M C 2.191 178.429 176.300 -0.104 0.000 1.067 170 M CA 0.839 56.099 55.300 -0.067 0.000 1.074 170 M CB -0.799 31.798 32.600 -0.007 0.000 1.395 170 M HN 0.254 nan 8.290 nan 0.000 0.431 171 I N -0.979 119.506 120.570 -0.141 0.000 2.494 171 I HA -0.201 3.971 4.170 0.004 0.000 0.250 171 I C 2.595 178.485 176.117 -0.378 0.000 1.112 171 I CA 0.623 61.806 61.300 -0.196 0.000 1.438 171 I CB -0.405 37.523 38.000 -0.119 0.000 1.111 171 I HN 0.254 nan 8.210 nan 0.000 0.431 172 R N 1.958 122.146 120.500 -0.520 0.000 2.073 172 R HA -0.089 4.253 4.340 0.004 0.000 0.234 172 R C 2.012 178.130 176.300 -0.304 0.000 1.134 172 R CA 1.406 57.178 56.100 -0.546 0.000 0.952 172 R CB -0.255 29.616 30.300 -0.716 0.000 0.850 172 R HN 0.170 nan 8.270 nan 0.000 0.433 173 R N 0.421 120.779 120.500 -0.237 0.000 2.366 173 R HA 0.037 4.379 4.340 0.004 0.000 0.201 173 R C 0.020 176.252 176.300 -0.113 0.000 1.057 173 R CA 0.433 56.446 56.100 -0.146 0.000 1.086 173 R CB -0.080 30.152 30.300 -0.113 0.000 0.914 173 R HN 0.199 nan 8.270 nan 0.000 0.476 174 R N -1.642 118.779 120.500 -0.132 0.000 3.932 174 R HA -0.200 4.142 4.340 0.004 0.000 0.318 174 R C 0.853 177.115 176.300 -0.063 0.000 1.219 174 R CA 1.112 57.159 56.100 -0.089 0.000 0.889 174 R CB -2.448 27.815 30.300 -0.062 0.000 1.309 174 R HN 0.144 nan 8.270 nan 0.000 0.537 175 S N -0.874 114.786 115.700 -0.067 0.000 2.406 175 S HA 0.099 4.572 4.470 0.004 0.000 0.224 175 S C 0.632 175.213 174.600 -0.031 0.000 1.030 175 S CA 0.394 58.568 58.200 -0.043 0.000 0.958 175 S CB 0.153 63.329 63.200 -0.040 0.000 0.811 175 S HN 0.250 nan 8.310 nan 0.000 0.489 176 L N 3.610 124.812 121.223 -0.035 0.000 2.264 176 L HA 0.407 4.749 4.340 0.004 0.000 0.289 176 L C -0.514 176.347 176.870 -0.016 0.000 1.044 176 L CA -0.407 54.423 54.840 -0.016 0.000 0.807 176 L CB 0.470 42.526 42.059 -0.005 0.000 1.192 176 L HN -0.132 nan 8.230 nan 0.000 0.425 177 R N 3.561 124.056 120.500 -0.009 0.000 2.308 177 R HA 0.159 4.501 4.340 0.004 0.000 0.325 177 R C 1.313 177.618 176.300 0.007 0.000 1.161 177 R CA 0.524 56.622 56.100 -0.003 0.000 1.022 177 R CB 0.103 30.398 30.300 -0.009 0.000 1.091 177 R HN 0.870 nan 8.270 nan 0.000 0.497 178 T N -0.186 114.381 114.554 0.021 0.000 2.812 178 T HA -0.182 4.170 4.350 0.004 0.000 0.264 178 T C 1.813 176.522 174.700 0.016 0.000 1.042 178 T CA 0.754 62.871 62.100 0.029 0.000 1.140 178 T CB 0.036 68.942 68.868 0.062 0.000 0.870 178 T HN 0.588 nan 8.240 nan 0.000 0.445 179 R N 1.728 122.238 120.500 0.017 0.000 2.327 179 R HA -0.303 4.039 4.340 0.004 0.000 0.239 179 R C 2.080 178.382 176.300 0.002 0.000 1.085 179 R CA 2.527 58.633 56.100 0.009 0.000 0.890 179 R CB -1.177 29.127 30.300 0.008 0.000 0.983 179 R HN 0.565 nan 8.270 nan 0.000 0.419 180 A N 0.066 122.888 122.820 0.003 0.000 2.337 180 A HA 0.283 4.605 4.320 0.004 0.000 0.227 180 A C 0.637 178.223 177.584 0.003 0.000 1.259 180 A CA -0.352 51.686 52.037 0.003 0.000 0.870 180 A CB 0.000 19.004 19.000 0.006 0.000 0.927 180 A HN 0.306 nan 8.150 nan 0.000 0.497 181 I N 0.905 121.474 120.570 -0.000 0.000 2.556 181 I HA 0.026 4.198 4.170 0.004 0.000 0.284 181 I C 1.194 177.304 176.117 -0.012 0.000 1.114 181 I CA 0.217 61.515 61.300 -0.004 0.000 1.418 181 I CB 1.127 39.124 38.000 -0.005 0.000 1.394 181 I HN 0.452 nan 8.210 nan 0.000 0.552 182 K N 6.503 126.896 120.400 -0.012 0.000 2.501 182 K HA 0.404 4.727 4.320 0.004 0.000 0.204 182 K C -0.245 176.342 176.600 -0.022 0.000 1.067 182 K CA -0.375 55.902 56.287 -0.015 0.000 1.060 182 K CB 0.908 33.402 32.500 -0.010 0.000 0.873 182 K HN 0.588 nan 8.250 nan 0.000 0.540 183 M N 1.834 121.417 119.600 -0.028 0.000 2.296 183 M HA 0.284 4.766 4.480 0.004 0.000 0.268 183 M C -2.429 173.835 176.300 -0.060 0.000 1.048 183 M CA -0.935 54.340 55.300 -0.043 0.000 0.966 183 M CB 2.053 34.631 32.600 -0.037 0.000 1.912 183 M HN 0.200 nan 8.290 nan 0.000 0.484 184 L N 6.360 127.531 121.223 -0.087 0.000 2.305 184 L HA 0.817 5.159 4.340 0.004 0.000 0.284 184 L C -1.847 174.915 176.870 -0.180 0.000 1.013 184 L CA -0.353 54.417 54.840 -0.117 0.000 0.819 184 L CB 1.865 43.857 42.059 -0.112 0.000 1.227 184 L HN 0.546 nan 8.230 nan 0.000 0.417 185 V N 6.755 126.545 119.914 -0.206 0.000 2.384 185 V HA 0.404 4.527 4.120 0.004 0.000 0.287 185 V C -0.060 175.842 176.094 -0.321 0.000 1.020 185 V CA -0.446 61.667 62.300 -0.311 0.000 0.850 185 V CB 1.582 33.146 31.823 -0.432 0.000 0.987 185 V HN 0.624 nan 8.190 nan 0.000 0.436 186 L N 4.558 125.591 121.223 -0.316 0.000 2.360 186 L HA 0.441 4.783 4.340 0.004 0.000 0.265 186 L C 0.230 176.935 176.870 -0.275 0.000 1.066 186 L CA -0.255 54.426 54.840 -0.264 0.000 0.929 186 L CB 0.704 42.631 42.059 -0.220 0.000 1.306 186 L HN 0.605 nan 8.230 nan 0.000 0.434 187 D N 3.431 123.646 120.400 -0.308 0.000 2.372 187 D HA -0.024 4.618 4.640 0.004 0.000 0.243 187 D C 0.425 176.638 176.300 -0.144 0.000 1.121 187 D CA 0.177 54.025 54.000 -0.252 0.000 0.898 187 D CB 0.919 41.588 40.800 -0.219 0.000 1.202 187 D HN 0.543 nan 8.370 nan 0.000 0.428 188 E N 0.976 121.123 120.200 -0.087 0.000 2.294 188 E HA -0.311 4.041 4.350 0.004 0.000 0.228 188 E C 0.936 177.489 176.600 -0.078 0.000 1.253 188 E CA 0.286 56.650 56.400 -0.060 0.000 0.716 188 E CB -1.059 28.615 29.700 -0.042 0.000 1.184 188 E HN 0.541 nan 8.360 nan 0.000 0.374 189 A N 1.635 124.400 122.820 -0.092 0.000 1.892 189 A HA -0.305 4.017 4.320 0.004 0.000 0.218 189 A C 1.948 179.504 177.584 -0.046 0.000 1.188 189 A CA 2.069 54.055 52.037 -0.084 0.000 0.631 189 A CB -0.333 18.613 19.000 -0.090 0.000 0.822 189 A HN 0.625 nan 8.150 nan 0.000 0.447 190 D N -0.279 120.101 120.400 -0.033 0.000 2.172 190 D HA -0.255 4.387 4.640 0.004 0.000 0.196 190 D C 1.581 177.885 176.300 0.007 0.000 0.999 190 D CA 1.885 55.880 54.000 -0.007 0.000 0.856 190 D CB -0.564 40.234 40.800 -0.004 0.000 0.934 190 D HN 0.473 nan 8.370 nan 0.000 0.453 191 E N 0.116 120.313 120.200 -0.006 0.000 2.046 191 E HA -0.054 4.298 4.350 0.004 0.000 0.190 191 E C 2.463 179.073 176.600 0.017 0.000 0.982 191 E CA 0.743 57.147 56.400 0.007 0.000 0.800 191 E CB -0.266 29.429 29.700 -0.009 0.000 0.756 191 E HN 0.250 nan 8.360 nan 0.000 0.449 192 M N -0.011 119.567 119.600 -0.037 0.000 2.146 192 M HA -0.252 4.230 4.480 0.004 0.000 0.256 192 M C 2.160 178.545 176.300 0.142 0.000 1.075 192 M CA 1.433 56.698 55.300 -0.059 0.000 1.082 192 M CB -0.803 31.716 32.600 -0.135 0.000 1.355 192 M HN 0.195 nan 8.290 nan 0.000 0.402 193 L N -0.550 120.732 121.223 0.097 0.000 2.072 193 L HA -0.163 4.180 4.340 0.004 0.000 0.205 193 L C 1.926 178.867 176.870 0.119 0.000 1.079 193 L CA 1.016 55.927 54.840 0.119 0.000 0.752 193 L CB -0.902 41.202 42.059 0.075 0.000 0.906 193 L HN 0.286 nan 8.230 nan 0.000 0.436 194 N N 0.422 119.178 118.700 0.094 0.000 2.348 194 N HA -0.151 4.591 4.740 0.004 0.000 0.185 194 N C 1.229 176.802 175.510 0.105 0.000 1.019 194 N CA 1.086 54.185 53.050 0.081 0.000 0.880 194 N CB -0.074 38.450 38.487 0.062 0.000 0.965 194 N HN 0.272 nan 8.380 nan 0.000 0.437 195 K N -0.162 120.344 120.400 0.177 0.000 2.410 195 K HA 0.189 4.511 4.320 0.004 0.000 0.200 195 K C 0.207 176.915 176.600 0.181 0.000 1.023 195 K CA 0.010 56.438 56.287 0.235 0.000 1.149 195 K CB 0.341 33.094 32.500 0.421 0.000 0.859 195 K HN 0.141 nan 8.250 nan 0.000 0.514 196 G N 1.673 110.561 108.800 0.146 0.000 2.370 196 G HA2 -0.247 3.715 3.960 0.004 0.000 0.293 196 G HA3 -0.247 3.715 3.960 0.004 0.000 0.293 196 G C -0.004 174.878 174.900 -0.030 0.000 0.992 196 G CA -0.059 45.071 45.100 0.049 0.000 1.247 196 G HN 0.345 nan 8.290 nan 0.000 0.505 197 F N -0.168 119.801 119.950 0.033 0.000 2.661 197 F HA 0.279 4.809 4.527 0.004 0.000 0.306 197 F C 2.162 177.991 175.800 0.047 0.000 1.094 197 F CA 0.227 58.249 58.000 0.035 0.000 1.254 197 F CB 0.347 39.361 39.000 0.022 0.000 1.040 197 F HN 0.370 nan 8.300 nan 0.000 0.562 198 K N 0.839 121.363 120.400 0.208 0.000 2.023 198 K HA -0.300 4.022 4.320 0.004 0.000 0.227 198 K C 1.881 178.659 176.600 0.296 0.000 1.054 198 K CA 2.410 58.828 56.287 0.218 0.000 0.977 198 K CB -0.063 32.549 32.500 0.187 0.000 0.733 198 K HN 0.093 nan 8.250 nan 0.000 0.451 199 E N 0.561 120.883 120.200 0.203 0.000 2.038 199 E HA -0.232 4.120 4.350 0.004 0.000 0.195 199 E C 2.201 178.870 176.600 0.114 0.000 1.000 199 E CA 1.652 58.152 56.400 0.166 0.000 0.803 199 E CB -0.448 29.284 29.700 0.054 0.000 0.750 199 E HN 0.410 nan 8.360 nan 0.000 0.448 200 Q N 0.379 120.221 119.800 0.071 0.000 2.096 200 Q HA -0.175 4.168 4.340 0.004 0.000 0.208 200 Q C 2.289 178.278 176.000 -0.019 0.000 0.993 200 Q CA 1.392 57.190 55.803 -0.008 0.000 0.862 200 Q CB -0.311 28.527 28.738 0.167 0.000 0.915 200 Q HN 0.299 nan 8.270 nan 0.000 0.416 201 I N -0.533 120.087 120.570 0.083 0.000 2.076 201 I HA -0.319 3.853 4.170 0.004 0.000 0.237 201 I C 1.986 178.139 176.117 0.060 0.000 1.059 201 I CA 1.797 63.119 61.300 0.037 0.000 1.317 201 I CB -1.397 36.587 38.000 -0.028 0.000 1.037 201 I HN 0.258 nan 8.210 nan 0.000 0.398 202 Y N 1.603 121.954 120.300 0.085 0.000 2.102 202 Y HA -0.322 4.230 4.550 0.003 0.000 0.280 202 Y C 2.598 178.530 175.900 0.055 0.000 1.178 202 Y CA 1.992 60.146 58.100 0.090 0.000 1.146 202 Y CB -0.580 37.865 38.460 -0.024 0.000 0.968 202 Y HN 0.277 nan 8.280 nan 0.000 0.504 203 D N -0.533 119.889 120.400 0.037 0.000 2.104 203 D HA -0.176 4.467 4.640 0.004 0.000 0.194 203 D C 2.287 178.546 176.300 -0.069 0.000 0.994 203 D CA 1.755 55.640 54.000 -0.192 0.000 0.830 203 D CB -0.610 39.719 40.800 -0.784 0.000 0.959 203 D HN 0.193 nan 8.370 nan 0.000 0.452 204 V N 0.538 120.417 119.914 -0.059 0.000 2.490 204 V HA -0.261 3.861 4.120 0.004 0.000 0.250 204 V C 2.184 178.382 176.094 0.173 0.000 1.061 204 V CA 1.257 63.641 62.300 0.140 0.000 1.064 204 V CB -0.783 31.104 31.823 0.106 0.000 0.670 204 V HN 0.151 nan 8.190 nan 0.000 0.461 205 Y N 1.592 121.937 120.300 0.075 0.000 2.145 205 Y HA -0.209 4.343 4.550 0.005 0.000 0.286 205 Y C 2.739 178.678 175.900 0.066 0.000 1.145 205 Y CA 1.630 59.776 58.100 0.076 0.000 1.148 205 Y CB -0.347 38.262 38.460 0.248 0.000 0.981 205 Y HN 0.101 nan 8.280 nan 0.000 0.507 206 R N -1.186 119.301 120.500 -0.021 0.000 2.113 206 R HA -0.263 4.079 4.340 0.004 0.000 0.244 206 R C 2.013 178.129 176.300 -0.307 0.000 1.142 206 R CA 2.197 58.175 56.100 -0.203 0.000 0.953 206 R CB -1.035 29.131 30.300 -0.223 0.000 0.860 206 R HN 0.413 nan 8.270 nan 0.000 0.438 207 Y N 0.889 121.181 120.300 -0.015 0.000 2.574 207 Y HA -0.029 4.523 4.550 0.002 0.000 0.294 207 Y C 1.310 177.174 175.900 -0.060 0.000 1.142 207 Y CA 0.287 58.389 58.100 0.003 0.000 1.314 207 Y CB -0.229 38.285 38.460 0.091 0.000 0.991 207 Y HN -0.020 nan 8.280 nan 0.000 0.555 208 L N 0.257 121.452 121.223 -0.046 0.000 2.475 208 L HA 0.157 4.499 4.340 0.004 0.000 0.212 208 L C -1.977 174.803 176.870 -0.151 0.000 1.204 208 L CA -1.825 52.954 54.840 -0.102 0.000 0.843 208 L CB -0.120 41.834 42.059 -0.174 0.000 1.360 208 L HN -0.112 nan 8.230 nan 0.000 0.527 209 P HA 0.328 nan 4.420 nan 0.000 0.287 209 P C -2.670 174.554 177.300 -0.126 0.000 1.290 209 P CA -1.896 61.142 63.100 -0.104 0.000 0.889 209 P CB 0.324 31.992 31.700 -0.053 0.000 1.190 210 P HA 0.116 nan 4.420 nan 0.000 0.264 210 P C 0.028 177.311 177.300 -0.028 0.000 1.193 210 P CA 0.703 63.771 63.100 -0.053 0.000 0.763 210 P CB 0.031 31.712 31.700 -0.033 0.000 0.810 211 A N 1.856 124.676 122.820 0.000 0.000 3.330 211 A HA -0.129 4.193 4.320 0.004 0.000 0.248 211 A C 0.691 178.285 177.584 0.017 0.000 1.237 211 A CA 0.800 52.846 52.037 0.015 0.000 1.268 211 A CB -2.934 16.066 19.000 0.000 0.000 1.128 211 A HN 0.518 nan 8.150 nan 0.000 0.922 212 T N 1.469 116.030 114.554 0.012 0.000 2.908 212 T HA 0.288 4.640 4.350 0.004 0.000 0.301 212 T C 0.241 174.955 174.700 0.023 0.000 1.019 212 T CA 1.006 63.112 62.100 0.009 0.000 1.152 212 T CB 0.650 69.510 68.868 -0.013 0.000 0.966 212 T HN 0.673 nan 8.240 nan 0.000 0.540 213 Q N 2.695 122.488 119.800 -0.011 0.000 2.297 213 Q HA 0.338 4.680 4.340 0.004 0.000 0.267 213 Q C -1.274 174.684 176.000 -0.070 0.000 1.006 213 Q CA -0.337 55.447 55.803 -0.033 0.000 0.896 213 Q CB 0.438 29.158 28.738 -0.030 0.000 1.186 213 Q HN 0.476 nan 8.270 nan 0.000 0.392 214 V N 5.088 124.935 119.914 -0.111 0.000 2.443 214 V HA 0.297 4.419 4.120 0.004 0.000 0.293 214 V C -0.569 175.413 176.094 -0.187 0.000 1.021 214 V CA -0.863 61.318 62.300 -0.198 0.000 0.848 214 V CB 1.674 33.285 31.823 -0.353 0.000 0.998 214 V HN 0.596 nan 8.190 nan 0.000 0.424 215 V N 6.476 126.278 119.914 -0.187 0.000 2.333 215 V HA 0.412 4.534 4.120 0.004 0.000 0.274 215 V C -0.111 175.854 176.094 -0.215 0.000 1.028 215 V CA -0.323 61.874 62.300 -0.172 0.000 0.851 215 V CB 1.529 33.255 31.823 -0.162 0.000 1.000 215 V HN 0.745 nan 8.190 nan 0.000 0.456 216 L N 6.599 127.713 121.223 -0.182 0.000 2.282 216 L HA 0.607 4.949 4.340 0.004 0.000 0.288 216 L C -0.846 175.929 176.870 -0.157 0.000 1.033 216 L CA -0.394 54.335 54.840 -0.185 0.000 0.807 216 L CB 0.956 42.925 42.059 -0.152 0.000 1.209 216 L HN 0.392 nan 8.230 nan 0.000 0.423 217 I N 4.194 124.658 120.570 -0.175 0.000 2.377 217 I HA 0.519 4.691 4.170 0.004 0.000 0.293 217 I C -0.065 175.999 176.117 -0.089 0.000 0.987 217 I CA -0.208 61.021 61.300 -0.118 0.000 1.185 217 I CB 1.396 39.322 38.000 -0.124 0.000 1.341 217 I HN 0.663 nan 8.210 nan 0.000 0.455 218 S N 3.519 119.185 115.700 -0.058 0.000 2.570 218 S HA 0.546 5.018 4.470 0.004 0.000 0.286 218 S C 0.477 175.060 174.600 -0.028 0.000 1.143 218 S CA 0.071 58.243 58.200 -0.047 0.000 0.921 218 S CB 1.367 64.529 63.200 -0.062 0.000 1.108 218 S HN 0.741 nan 8.310 nan 0.000 0.456 219 A N 3.140 125.953 122.820 -0.011 0.000 1.908 219 A HA 0.195 4.517 4.320 0.004 0.000 0.218 219 A C 1.321 178.904 177.584 -0.002 0.000 1.181 219 A CA 2.089 54.127 52.037 0.001 0.000 0.627 219 A CB -1.045 17.961 19.000 0.010 0.000 0.818 219 A HN 1.473 nan 8.150 nan 0.000 0.445 220 T N -3.652 110.898 114.554 -0.007 0.000 2.930 220 T HA 0.679 5.031 4.350 0.004 0.000 0.290 220 T C -0.692 173.993 174.700 -0.026 0.000 1.052 220 T CA -0.749 61.349 62.100 -0.003 0.000 1.017 220 T CB 1.559 70.436 68.868 0.015 0.000 1.137 220 T HN 0.140 nan 8.240 nan 0.000 0.511 221 L N 1.748 122.955 121.223 -0.027 0.000 2.490 221 L HA 0.397 4.739 4.340 0.004 0.000 0.256 221 L C -2.587 174.260 176.870 -0.038 0.000 1.089 221 L CA -1.781 53.015 54.840 -0.073 0.000 0.916 221 L CB 1.455 43.394 42.059 -0.199 0.000 1.188 221 L HN 0.491 nan 8.230 nan 0.000 0.476 222 P HA 0.123 nan 4.420 nan 0.000 0.272 222 P C 0.128 177.485 177.300 0.095 0.000 1.240 222 P CA -0.344 62.816 63.100 0.099 0.000 0.791 222 P CB 0.471 32.253 31.700 0.137 0.000 0.978 223 H N -0.517 118.578 119.070 0.042 0.000 2.568 223 H HA -0.040 4.518 4.556 0.004 0.000 0.275 223 H C 1.194 176.536 175.328 0.024 0.000 1.028 223 H CA 0.789 56.862 56.048 0.041 0.000 1.173 223 H CB -0.486 29.296 29.762 0.034 0.000 1.335 223 H HN 0.573 nan 8.280 nan 0.000 0.614 224 E N 0.094 120.383 120.200 0.148 0.000 2.508 224 E HA 0.033 4.385 4.350 0.004 0.000 0.217 224 E C 1.237 177.865 176.600 0.048 0.000 0.896 224 E CA 0.043 56.494 56.400 0.084 0.000 1.118 224 E CB 0.370 30.116 29.700 0.076 0.000 1.133 224 E HN 0.245 nan 8.360 nan 0.000 0.526 225 I N 1.269 121.857 120.570 0.029 0.000 2.617 225 I HA -0.085 4.087 4.170 0.004 0.000 0.256 225 I C 2.114 178.212 176.117 -0.031 0.000 1.167 225 I CA 0.655 61.949 61.300 -0.011 0.000 1.469 225 I CB -0.262 37.716 38.000 -0.036 0.000 1.098 225 I HN 0.273 nan 8.210 nan 0.000 0.436 226 L N 0.209 121.419 121.223 -0.021 0.000 2.072 226 L HA -0.140 4.202 4.340 0.004 0.000 0.205 226 L C 2.485 179.344 176.870 -0.018 0.000 1.079 226 L CA 0.897 55.720 54.840 -0.029 0.000 0.752 226 L CB -0.471 41.592 42.059 0.007 0.000 0.906 226 L HN 0.072 nan 8.230 nan 0.000 0.436 227 E N 0.008 120.210 120.200 0.002 0.000 2.267 227 E HA -0.266 4.086 4.350 0.004 0.000 0.197 227 E C 2.006 178.576 176.600 -0.050 0.000 0.998 227 E CA 1.352 57.747 56.400 -0.007 0.000 0.830 227 E CB -0.065 29.646 29.700 0.019 0.000 0.751 227 E HN 0.396 nan 8.360 nan 0.000 0.491 228 M N -0.765 118.791 119.600 -0.075 0.000 2.429 228 M HA -0.096 4.386 4.480 0.004 0.000 0.265 228 M C 1.975 178.166 176.300 -0.182 0.000 1.120 228 M CA 1.545 56.697 55.300 -0.248 0.000 1.173 228 M CB -0.167 32.312 32.600 -0.201 0.000 1.343 228 M HN 0.150 nan 8.290 nan 0.000 0.464 229 T N 0.606 115.157 114.554 -0.005 0.000 2.622 229 T HA -0.201 4.151 4.350 0.004 0.000 0.266 229 T C 1.290 176.018 174.700 0.046 0.000 1.047 229 T CA 2.067 64.205 62.100 0.063 0.000 1.159 229 T CB -1.534 67.321 68.868 -0.022 0.000 0.863 229 T HN 0.605 nan 8.240 nan 0.000 0.422 230 N N 1.370 120.060 118.700 -0.017 0.000 2.520 230 N HA -0.035 4.707 4.740 0.004 0.000 0.185 230 N C 1.524 177.006 175.510 -0.046 0.000 1.068 230 N CA 0.876 53.914 53.050 -0.020 0.000 0.911 230 N CB -0.362 38.112 38.487 -0.021 0.000 0.961 230 N HN 0.484 nan 8.380 nan 0.000 0.446 231 K N 0.023 120.343 120.400 -0.134 0.000 2.366 231 K HA 0.073 4.395 4.320 0.004 0.000 0.198 231 K C -0.247 176.223 176.600 -0.218 0.000 1.044 231 K CA 0.667 56.815 56.287 -0.231 0.000 0.973 231 K CB 0.003 32.290 32.500 -0.356 0.000 0.767 231 K HN 0.532 nan 8.250 nan 0.000 0.475 232 F N -1.763 118.036 119.950 -0.252 0.000 2.514 232 F HA 0.414 4.944 4.527 0.005 0.000 0.374 232 F C -1.002 174.620 175.800 -0.297 0.000 1.532 232 F CA -1.174 56.580 58.000 -0.410 0.000 1.082 232 F CB 0.251 38.531 39.000 -1.201 0.000 1.610 232 F HN -0.253 nan 8.300 nan 0.000 0.531 233 M N 3.156 122.808 119.600 0.087 0.000 2.265 233 M HA 0.244 4.726 4.480 0.004 0.000 0.251 233 M C -0.958 175.346 176.300 0.006 0.000 1.005 233 M CA -0.205 55.101 55.300 0.011 0.000 0.998 233 M CB 2.281 34.883 32.600 0.003 0.000 2.070 233 M HN 0.359 nan 8.290 nan 0.000 0.476 234 T N -0.290 114.263 114.554 -0.002 0.000 2.806 234 T HA 0.351 4.703 4.350 0.004 0.000 0.290 234 T C 0.105 174.791 174.700 -0.023 0.000 0.966 234 T CA -0.393 61.697 62.100 -0.017 0.000 1.060 234 T CB 1.169 70.022 68.868 -0.026 0.000 0.927 234 T HN 0.759 nan 8.240 nan 0.000 0.485 235 D N 3.406 123.790 120.400 -0.027 0.000 3.060 235 D HA -0.115 4.527 4.640 0.004 0.000 0.209 235 D C -2.157 174.130 176.300 -0.022 0.000 1.232 235 D CA 0.111 54.096 54.000 -0.025 0.000 0.841 235 D CB -0.109 40.681 40.800 -0.017 0.000 0.863 235 D HN 0.536 nan 8.370 nan 0.000 0.389 236 P HA 0.286 nan 4.420 nan 0.000 0.279 236 P C -0.073 177.210 177.300 -0.028 0.000 1.252 236 P CA -0.875 62.207 63.100 -0.030 0.000 0.811 236 P CB 0.912 32.587 31.700 -0.040 0.000 1.035 237 I N 2.463 123.018 120.570 -0.025 0.000 2.342 237 I HA 0.270 4.442 4.170 0.004 0.000 0.291 237 I C 1.096 177.197 176.117 -0.025 0.000 1.010 237 I CA -0.465 60.825 61.300 -0.017 0.000 1.308 237 I CB 0.488 38.486 38.000 -0.003 0.000 1.400 237 I HN 0.307 nan 8.210 nan 0.000 0.488 238 R N 6.647 127.136 120.500 -0.019 0.000 2.346 238 R HA 0.615 4.957 4.340 0.004 0.000 0.311 238 R C -0.659 175.637 176.300 -0.006 0.000 0.983 238 R CA -0.543 55.541 56.100 -0.027 0.000 0.880 238 R CB 1.734 32.025 30.300 -0.014 0.000 1.100 238 R HN 0.483 nan 8.270 nan 0.000 0.453 239 I N 6.177 126.738 120.570 -0.014 0.000 2.464 239 I HA 0.231 4.403 4.170 0.004 0.000 0.277 239 I C -0.339 175.782 176.117 0.006 0.000 1.040 239 I CA -0.323 60.980 61.300 0.006 0.000 1.153 239 I CB 0.654 38.660 38.000 0.009 0.000 1.274 239 I HN 0.350 nan 8.210 nan 0.000 0.469 240 L N 4.586 125.826 121.223 0.029 0.000 2.492 240 L HA 0.555 4.897 4.340 0.004 0.000 0.263 240 L C 1.030 177.926 176.870 0.043 0.000 1.062 240 L CA -0.756 54.109 54.840 0.042 0.000 0.817 240 L CB 0.975 43.096 42.059 0.104 0.000 1.441 240 L HN 0.177 nan 8.230 nan 0.000 0.493 241 V N -1.383 118.560 119.914 0.049 0.000 2.672 241 V HA 0.089 4.211 4.120 0.004 0.000 0.242 241 V C 0.721 176.839 176.094 0.041 0.000 1.059 241 V CA 0.797 63.121 62.300 0.040 0.000 1.081 241 V CB -0.097 31.747 31.823 0.036 0.000 0.752 241 V HN 0.544 nan 8.190 nan 0.000 0.472 242 K N 1.438 121.869 120.400 0.051 0.000 2.143 242 K HA 0.358 4.680 4.320 0.004 0.000 0.272 242 K C 0.125 176.746 176.600 0.034 0.000 1.001 242 K CA -0.570 55.739 56.287 0.037 0.000 0.915 242 K CB 1.629 34.148 32.500 0.032 0.000 1.047 242 K HN 0.165 nan 8.250 nan 0.000 0.458 243 R N 1.662 122.173 120.500 0.019 0.000 2.817 243 R HA -0.094 4.248 4.340 0.004 0.000 0.264 243 R C -0.618 175.681 176.300 -0.002 0.000 1.009 243 R CA 0.778 56.886 56.100 0.013 0.000 1.133 243 R CB 0.435 30.740 30.300 0.007 0.000 1.013 243 R HN 0.620 nan 8.270 nan 0.000 0.453 244 D N 1.570 121.966 120.400 -0.006 0.000 2.990 244 D HA 0.170 4.812 4.640 0.004 0.000 0.227 244 D C -1.541 174.740 176.300 -0.032 0.000 1.249 244 D CA -0.425 53.552 54.000 -0.039 0.000 0.891 244 D CB 1.470 42.251 40.800 -0.033 0.000 1.647 244 D HN 0.643 nan 8.370 nan 0.000 0.530 245 E N 2.344 122.517 120.200 -0.045 0.000 2.288 245 E HA 0.450 4.803 4.350 0.004 0.000 0.268 245 E C -0.540 176.038 176.600 -0.036 0.000 0.885 245 E CA -1.094 55.289 56.400 -0.028 0.000 0.767 245 E CB 1.806 31.500 29.700 -0.010 0.000 1.220 245 E HN 0.104 nan 8.360 nan 0.000 0.427 246 L N 2.269 123.474 121.223 -0.029 0.000 2.543 246 L HA 0.180 4.522 4.340 0.004 0.000 0.285 246 L C 0.302 177.159 176.870 -0.020 0.000 1.236 246 L CA 1.224 56.041 54.840 -0.038 0.000 0.871 246 L CB 0.301 42.338 42.059 -0.037 0.000 1.121 246 L HN 0.908 nan 8.230 nan 0.000 0.501 247 T N 0.533 115.064 114.554 -0.038 0.000 3.291 247 T HA 0.421 4.773 4.350 0.004 0.000 0.344 247 T C 0.000 174.669 174.700 -0.052 0.000 1.293 247 T CA -0.885 61.201 62.100 -0.023 0.000 1.108 247 T CB 0.629 69.486 68.868 -0.018 0.000 1.231 247 T HN 0.236 nan 8.240 nan 0.000 0.474 248 L N -0.109 121.077 121.223 -0.062 0.000 2.672 248 L HA 0.457 4.799 4.340 0.004 0.000 0.236 248 L C 0.905 177.744 176.870 -0.053 0.000 1.186 248 L CA -0.299 54.492 54.840 -0.082 0.000 0.977 248 L CB -1.371 40.615 42.059 -0.120 0.000 1.203 248 L HN 0.746 nan 8.230 nan 0.000 0.448 249 E N 1.611 121.789 120.200 -0.037 0.000 2.414 249 E HA 0.282 4.634 4.350 0.004 0.000 0.263 249 E C 1.233 177.811 176.600 -0.037 0.000 1.000 249 E CA 1.054 57.437 56.400 -0.028 0.000 0.914 249 E CB 0.586 30.272 29.700 -0.022 0.000 0.948 249 E HN 0.518 nan 8.360 nan 0.000 0.444 250 G N 3.996 112.776 108.800 -0.033 0.000 2.213 250 G HA2 -0.250 3.712 3.960 0.004 0.000 0.236 250 G HA3 -0.250 3.712 3.960 0.004 0.000 0.236 250 G C 0.374 175.243 174.900 -0.052 0.000 0.991 250 G CA 0.100 45.178 45.100 -0.036 0.000 0.629 250 G HN 0.524 nan 8.290 nan 0.000 0.517 251 I N 1.812 122.341 120.570 -0.068 0.000 2.331 251 I HA 0.298 4.470 4.170 0.004 0.000 0.292 251 I C 0.034 176.067 176.117 -0.140 0.000 0.998 251 I CA -0.842 60.398 61.300 -0.100 0.000 1.267 251 I CB 1.329 39.262 38.000 -0.111 0.000 1.386 251 I HN -0.137 nan 8.210 nan 0.000 0.476 252 K N 6.891 127.169 120.400 -0.203 0.000 2.316 252 K HA 0.306 4.629 4.320 0.004 0.000 0.289 252 K C -0.559 175.691 176.600 -0.584 0.000 1.070 252 K CA -0.209 55.839 56.287 -0.397 0.000 0.928 252 K CB 0.899 33.155 32.500 -0.406 0.000 1.039 252 K HN 0.557 nan 8.250 nan 0.000 0.480 253 Q N 2.521 121.992 119.800 -0.548 0.000 2.316 253 Q HA 0.558 4.900 4.340 0.004 0.000 0.264 253 Q C -0.769 175.029 176.000 -0.336 0.000 0.987 253 Q CA -0.386 55.217 55.803 -0.334 0.000 0.852 253 Q CB 1.389 30.126 28.738 -0.002 0.000 1.287 253 Q HN 0.420 nan 8.270 nan 0.000 0.448 254 F N 1.338 121.391 119.950 0.171 0.000 2.675 254 F HA 0.698 5.227 4.527 0.003 0.000 0.324 254 F C -0.720 175.242 175.800 0.270 0.000 1.106 254 F CA -1.351 56.739 58.000 0.151 0.000 0.970 254 F CB 1.558 40.578 39.000 0.034 0.000 1.385 254 F HN 0.499 nan 8.300 nan 0.000 0.489 255 F N -0.753 119.417 119.950 0.366 0.000 2.591 255 F HA 0.819 5.348 4.527 0.003 0.000 0.309 255 F C -1.983 173.964 175.800 0.245 0.000 1.098 255 F CA -1.340 56.831 58.000 0.285 0.000 0.937 255 F CB 1.024 40.150 39.000 0.210 0.000 1.250 255 F HN 0.129 nan 8.300 nan 0.000 0.447 256 V N 3.067 123.174 119.914 0.322 0.000 2.357 256 V HA 0.631 4.753 4.120 0.004 0.000 0.284 256 V C 0.427 176.640 176.094 0.199 0.000 1.018 256 V CA -0.735 61.646 62.300 0.136 0.000 0.841 256 V CB 1.071 32.987 31.823 0.155 0.000 0.991 256 V HN 1.104 nan 8.190 nan 0.000 0.437 257 A N 5.852 128.779 122.820 0.178 0.000 2.981 257 A HA 0.440 4.762 4.320 0.004 0.000 0.280 257 A C 0.570 178.220 177.584 0.109 0.000 1.797 257 A CA -0.013 52.163 52.037 0.231 0.000 1.456 257 A CB -0.610 18.542 19.000 0.252 0.000 1.057 257 A HN 1.122 nan 8.150 nan 0.000 0.602 258 V N 0.147 120.098 119.914 0.062 0.000 3.751 258 V HA 0.332 4.454 4.120 0.004 0.000 0.279 258 V C 0.798 176.970 176.094 0.130 0.000 1.010 258 V CA 0.521 62.848 62.300 0.045 0.000 1.015 258 V CB 0.492 32.277 31.823 -0.063 0.000 1.240 258 V HN 0.758 nan 8.190 nan 0.000 0.438 259 E N -0.096 120.229 120.200 0.208 0.000 2.444 259 E HA 0.233 4.585 4.350 0.004 0.000 0.203 259 E C 0.553 177.151 176.600 -0.003 0.000 0.847 259 E CA -0.142 56.336 56.400 0.128 0.000 1.142 259 E CB 0.515 30.343 29.700 0.215 0.000 1.125 259 E HN 0.796 nan 8.360 nan 0.000 0.521 260 R N 0.797 121.255 120.500 -0.071 0.000 2.867 260 R HA 0.309 4.651 4.340 0.004 0.000 0.268 260 R C 0.375 176.637 176.300 -0.064 0.000 1.014 260 R CA -0.487 55.521 56.100 -0.152 0.000 0.946 260 R CB 1.138 31.234 30.300 -0.341 0.000 1.208 260 R HN -0.234 nan 8.270 nan 0.000 0.477 261 E N 1.340 121.506 120.200 -0.057 0.000 2.097 261 E HA -0.209 4.143 4.350 0.004 0.000 0.196 261 E C 1.163 177.835 176.600 0.121 0.000 1.000 261 E CA 1.889 58.297 56.400 0.013 0.000 0.804 261 E CB 0.060 29.744 29.700 -0.027 0.000 0.740 261 E HN 0.597 nan 8.360 nan 0.000 0.454 262 E N -0.700 119.544 120.200 0.073 0.000 2.338 262 E HA -0.140 4.212 4.350 0.004 0.000 0.197 262 E C 1.408 178.285 176.600 0.462 0.000 1.007 262 E CA 0.473 57.014 56.400 0.234 0.000 0.849 262 E CB -0.167 29.617 29.700 0.141 0.000 0.774 262 E HN 0.333 nan 8.360 nan 0.000 0.506 263 W N 0.732 122.092 121.300 0.100 0.000 2.863 263 W HA 0.191 4.853 4.660 0.003 0.000 0.258 263 W C 1.487 178.027 176.519 0.035 0.000 1.298 263 W CA -0.167 57.213 57.345 0.058 0.000 1.451 263 W CB -0.160 29.302 29.460 0.002 0.000 1.107 263 W HN 0.051 nan 8.180 nan 0.000 0.641 264 K N -0.157 120.406 120.400 0.272 0.000 1.991 264 K HA -0.226 4.096 4.320 0.004 0.000 0.212 264 K C 1.958 178.787 176.600 0.381 0.000 1.049 264 K CA 1.804 58.166 56.287 0.125 0.000 0.932 264 K CB -0.944 31.550 32.500 -0.009 0.000 0.717 264 K HN -0.081 nan 8.250 nan 0.000 0.441 265 F N 3.236 123.440 119.950 0.424 0.000 2.032 265 F HA -0.363 4.166 4.527 0.003 0.000 0.297 265 F C 1.814 177.720 175.800 0.178 0.000 1.125 265 F CA 1.882 60.082 58.000 0.332 0.000 1.202 265 F CB -0.788 38.378 39.000 0.277 0.000 0.958 265 F HN 0.139 nan 8.300 nan 0.000 0.491 266 D N -0.377 119.942 120.400 -0.135 0.000 2.133 266 D HA -0.210 4.432 4.640 0.004 0.000 0.192 266 D C 2.184 178.378 176.300 -0.177 0.000 1.001 266 D CA 2.487 56.302 54.000 -0.309 0.000 0.844 266 D CB -0.733 39.951 40.800 -0.192 0.000 0.944 266 D HN 0.358 nan 8.370 nan 0.000 0.447 267 T N 1.376 115.871 114.554 -0.099 0.000 2.803 267 T HA -0.164 4.188 4.350 0.004 0.000 0.269 267 T C 1.818 176.556 174.700 0.064 0.000 1.052 267 T CA 0.491 62.518 62.100 -0.120 0.000 1.136 267 T CB -0.214 68.431 68.868 -0.372 0.000 0.864 267 T HN 0.034 nan 8.240 nan 0.000 0.467 268 L N 0.889 122.245 121.223 0.222 0.000 2.007 268 L HA 0.030 4.372 4.340 0.004 0.000 0.205 268 L C 2.533 179.507 176.870 0.173 0.000 1.073 268 L CA 1.426 56.513 54.840 0.412 0.000 0.744 268 L CB -1.319 41.039 42.059 0.499 0.000 0.898 268 L HN 0.289 nan 8.230 nan 0.000 0.435 269 C N 0.323 119.593 119.300 -0.050 0.000 2.367 269 C HA -0.232 4.231 4.460 0.004 0.000 0.276 269 C C 2.428 177.462 174.990 0.074 0.000 1.195 269 C CA 1.006 59.964 59.018 -0.099 0.000 1.756 269 C CB -1.253 26.306 27.740 -0.302 0.000 2.046 269 C HN 0.606 nan 8.230 nan 0.000 0.453 270 D N 0.318 120.725 120.400 0.012 0.000 2.157 270 D HA -0.191 4.451 4.640 0.004 0.000 0.191 270 D C 1.832 178.199 176.300 0.112 0.000 1.004 270 D CA 1.729 55.753 54.000 0.040 0.000 0.854 270 D CB -0.557 40.234 40.800 -0.014 0.000 0.936 270 D HN 0.455 nan 8.370 nan 0.000 0.446 271 L N -0.102 121.210 121.223 0.149 0.000 2.131 271 L HA -0.110 4.232 4.340 0.004 0.000 0.206 271 L C 2.303 179.284 176.870 0.185 0.000 1.087 271 L CA 1.185 56.124 54.840 0.166 0.000 0.767 271 L CB -0.873 41.322 42.059 0.227 0.000 0.917 271 L HN 0.042 nan 8.230 nan 0.000 0.441 272 Y N 1.013 121.363 120.300 0.083 0.000 2.181 272 Y HA -0.446 4.106 4.550 0.003 0.000 0.279 272 Y C 1.976 177.937 175.900 0.102 0.000 1.228 272 Y CA 2.088 60.237 58.100 0.081 0.000 1.164 272 Y CB -0.537 37.975 38.460 0.086 0.000 0.959 272 Y HN 0.416 nan 8.280 nan 0.000 0.521 273 D N -0.132 120.442 120.400 0.291 0.000 2.355 273 D HA -0.270 4.373 4.640 0.004 0.000 0.192 273 D C 1.943 178.231 176.300 -0.019 0.000 1.014 273 D CA 2.794 56.900 54.000 0.177 0.000 0.862 273 D CB -1.235 39.647 40.800 0.137 0.000 0.986 273 D HN 0.563 nan 8.370 nan 0.000 0.456 274 T N -1.574 112.976 114.554 -0.007 0.000 3.366 274 T HA 0.228 4.580 4.350 0.004 0.000 0.249 274 T C 1.499 176.164 174.700 -0.058 0.000 1.028 274 T CA -0.220 61.866 62.100 -0.025 0.000 0.938 274 T CB -0.409 68.464 68.868 0.008 0.000 1.046 274 T HN 0.196 nan 8.240 nan 0.000 0.587 275 L N 1.112 122.243 121.223 -0.153 0.000 2.296 275 L HA 0.117 4.459 4.340 0.004 0.000 0.193 275 L C 2.519 179.276 176.870 -0.189 0.000 1.123 275 L CA 0.933 55.673 54.840 -0.166 0.000 0.805 275 L CB -0.709 41.220 42.059 -0.215 0.000 1.004 275 L HN 0.330 nan 8.230 nan 0.000 0.478 276 T N -0.461 113.884 114.554 -0.349 0.000 2.946 276 T HA -0.214 4.138 4.350 0.004 0.000 0.270 276 T C 1.855 176.490 174.700 -0.108 0.000 1.129 276 T CA 1.512 63.487 62.100 -0.209 0.000 1.103 276 T CB -1.008 67.722 68.868 -0.229 0.000 0.839 276 T HN 0.394 nan 8.240 nan 0.000 0.544 277 I N 1.259 121.767 120.570 -0.104 0.000 2.229 277 I HA -0.194 3.978 4.170 0.004 0.000 0.250 277 I C 1.732 177.825 176.117 -0.041 0.000 1.096 277 I CA 1.452 62.719 61.300 -0.055 0.000 1.358 277 I CB -0.460 37.517 38.000 -0.039 0.000 1.047 277 I HN 0.442 nan 8.210 nan 0.000 0.422 278 T N -1.884 112.646 114.554 -0.040 0.000 2.804 278 T HA 0.343 4.695 4.350 0.004 0.000 0.290 278 T C -0.373 174.320 174.700 -0.011 0.000 1.099 278 T CA -0.757 61.327 62.100 -0.027 0.000 1.011 278 T CB 1.590 70.450 68.868 -0.012 0.000 1.291 278 T HN 0.074 nan 8.240 nan 0.000 0.523 279 Q N 0.028 119.832 119.800 0.006 0.000 2.370 279 Q HA 0.679 5.021 4.340 0.004 0.000 0.186 279 Q C -0.508 175.589 176.000 0.163 0.000 1.093 279 Q CA -0.755 55.111 55.803 0.104 0.000 1.142 279 Q CB 0.669 29.415 28.738 0.013 0.000 1.175 279 Q HN 0.900 nan 8.270 nan 0.000 0.625 280 A N -0.332 122.655 122.820 0.279 0.000 2.590 280 A HA 0.503 4.825 4.320 0.004 0.000 0.296 280 A C -1.659 175.917 177.584 -0.013 0.000 1.050 280 A CA -0.590 51.514 52.037 0.111 0.000 0.697 280 A CB 1.253 20.272 19.000 0.032 0.000 1.277 280 A HN 0.307 nan 8.150 nan 0.000 0.411 281 V N 2.430 122.269 119.914 -0.125 0.000 2.448 281 V HA 0.523 4.645 4.120 0.004 0.000 0.295 281 V C -0.486 175.418 176.094 -0.316 0.000 1.025 281 V CA -0.216 61.868 62.300 -0.359 0.000 0.859 281 V CB 1.401 32.964 31.823 -0.433 0.000 0.988 281 V HN 0.684 nan 8.190 nan 0.000 0.431 282 I N 5.126 125.492 120.570 -0.341 0.000 2.378 282 I HA 0.470 4.642 4.170 0.004 0.000 0.291 282 I C -0.713 175.269 176.117 -0.226 0.000 0.992 282 I CA -0.162 61.020 61.300 -0.198 0.000 1.154 282 I CB 1.494 39.412 38.000 -0.136 0.000 1.315 282 I HN 0.412 nan 8.210 nan 0.000 0.448 283 F N 4.507 124.483 119.950 0.043 0.000 2.425 283 F HA 0.560 5.090 4.527 0.005 0.000 0.331 283 F C 0.282 176.166 175.800 0.140 0.000 1.085 283 F CA -0.214 57.837 58.000 0.084 0.000 1.028 283 F CB 1.464 40.517 39.000 0.089 0.000 1.177 283 F HN 0.374 nan 8.300 nan 0.000 0.487 284 C N 1.599 121.131 119.300 0.387 0.000 3.154 284 C HA 0.295 4.757 4.460 0.004 0.000 0.312 284 C C 0.884 176.013 174.990 0.232 0.000 1.349 284 C CA -0.803 58.395 59.018 0.300 0.000 1.518 284 C CB 2.046 29.933 27.740 0.244 0.000 1.934 284 C HN 0.894 nan 8.230 nan 0.000 0.462 285 N N -0.202 118.606 118.700 0.180 0.000 2.388 285 N HA 0.085 4.828 4.740 0.004 0.000 0.176 285 N C 0.117 175.678 175.510 0.086 0.000 1.062 285 N CA 0.547 53.667 53.050 0.116 0.000 0.895 285 N CB 0.313 38.852 38.487 0.088 0.000 1.018 285 N HN 0.880 nan 8.380 nan 0.000 0.456 286 T N -3.437 111.172 114.554 0.093 0.000 2.906 286 T HA 0.337 4.689 4.350 0.004 0.000 0.295 286 T C 0.675 175.404 174.700 0.049 0.000 1.061 286 T CA -0.934 61.198 62.100 0.053 0.000 1.000 286 T CB 2.789 71.677 68.868 0.034 0.000 1.103 286 T HN -0.130 nan 8.240 nan 0.000 0.486 287 K N 1.243 121.632 120.400 -0.018 0.000 1.977 287 K HA -0.223 4.099 4.320 0.004 0.000 0.218 287 K C 2.398 178.996 176.600 -0.004 0.000 1.051 287 K CA 1.952 58.185 56.287 -0.089 0.000 0.953 287 K CB -0.319 32.001 32.500 -0.300 0.000 0.727 287 K HN 0.745 nan 8.250 nan 0.000 0.445 288 R N 0.670 121.165 120.500 -0.009 0.000 2.185 288 R HA -0.210 4.133 4.340 0.004 0.000 0.247 288 R C 2.049 178.419 176.300 0.117 0.000 1.159 288 R CA 2.135 58.258 56.100 0.039 0.000 0.988 288 R CB -0.350 29.954 30.300 0.008 0.000 0.871 288 R HN 0.185 nan 8.270 nan 0.000 0.458 289 K N 0.584 121.058 120.400 0.123 0.000 2.305 289 K HA 0.032 4.354 4.320 0.004 0.000 0.199 289 K C 1.698 178.434 176.600 0.225 0.000 1.047 289 K CA 0.543 56.956 56.287 0.210 0.000 0.976 289 K CB 0.397 33.015 32.500 0.197 0.000 0.765 289 K HN 0.095 nan 8.250 nan 0.000 0.474 290 V N 1.154 121.161 119.914 0.155 0.000 2.300 290 V HA -0.184 3.938 4.120 0.004 0.000 0.241 290 V C 1.507 177.651 176.094 0.084 0.000 1.034 290 V CA 1.692 64.053 62.300 0.101 0.000 1.021 290 V CB -0.406 31.484 31.823 0.111 0.000 0.662 290 V HN 0.286 nan 8.190 nan 0.000 0.458 291 D N -0.719 119.755 120.400 0.123 0.000 2.154 291 D HA -0.272 4.370 4.640 0.004 0.000 0.190 291 D C 1.632 177.987 176.300 0.092 0.000 1.003 291 D CA 1.950 56.011 54.000 0.103 0.000 0.849 291 D CB -0.377 40.494 40.800 0.117 0.000 0.942 291 D HN 0.593 nan 8.370 nan 0.000 0.446 292 W N 1.188 122.472 121.300 -0.026 0.000 2.329 292 W HA -0.204 4.459 4.660 0.005 0.000 0.324 292 W C 2.262 178.716 176.519 -0.108 0.000 1.222 292 W CA 1.266 58.578 57.345 -0.054 0.000 1.270 292 W CB -0.932 28.508 29.460 -0.035 0.000 1.167 292 W HN 0.033 nan 8.180 nan 0.000 0.467 293 L N 0.846 121.988 121.223 -0.136 0.000 2.043 293 L HA -0.249 4.093 4.340 0.004 0.000 0.212 293 L C 2.314 178.922 176.870 -0.437 0.000 1.075 293 L CA 2.918 57.483 54.840 -0.458 0.000 0.752 293 L CB -1.436 40.443 42.059 -0.301 0.000 0.891 293 L HN 0.042 nan 8.230 nan 0.000 0.432 294 T N -0.760 113.648 114.554 -0.243 0.000 2.569 294 T HA -0.272 4.080 4.350 0.004 0.000 0.263 294 T C 1.691 176.268 174.700 -0.205 0.000 1.074 294 T CA 1.644 63.638 62.100 -0.176 0.000 1.176 294 T CB -0.350 68.464 68.868 -0.089 0.000 0.863 294 T HN 0.513 nan 8.240 nan 0.000 0.410 295 E N 0.688 120.771 120.200 -0.196 0.000 2.065 295 E HA -0.297 4.055 4.350 0.004 0.000 0.201 295 E C 2.162 178.586 176.600 -0.293 0.000 1.016 295 E CA 1.666 57.954 56.400 -0.186 0.000 0.818 295 E CB -0.105 29.513 29.700 -0.137 0.000 0.749 295 E HN 0.149 nan 8.360 nan 0.000 0.453 296 K N -0.171 119.881 120.400 -0.579 0.000 2.280 296 K HA -0.050 4.272 4.320 0.004 0.000 0.202 296 K C 1.870 178.153 176.600 -0.529 0.000 1.047 296 K CA 1.202 57.025 56.287 -0.774 0.000 0.942 296 K CB 0.008 31.547 32.500 -1.601 0.000 0.739 296 K HN 0.234 nan 8.250 nan 0.000 0.457 297 M N -1.071 118.324 119.600 -0.343 0.000 2.486 297 M HA 0.039 4.521 4.480 0.004 0.000 0.264 297 M C 1.585 178.025 176.300 0.233 0.000 1.125 297 M CA 0.782 56.059 55.300 -0.038 0.000 1.144 297 M CB 0.255 32.748 32.600 -0.178 0.000 1.353 297 M HN 0.014 nan 8.290 nan 0.000 0.466 298 R N 0.538 121.066 120.500 0.047 0.000 2.161 298 R HA -0.085 4.258 4.340 0.004 0.000 0.213 298 R C 1.730 178.045 176.300 0.025 0.000 1.055 298 R CA 1.122 57.257 56.100 0.057 0.000 0.996 298 R CB -0.174 30.130 30.300 0.006 0.000 0.901 298 R HN 0.510 nan 8.270 nan 0.000 0.456 299 E N 0.494 120.690 120.200 -0.006 0.000 2.478 299 E HA -0.026 4.326 4.350 0.004 0.000 0.198 299 E C 1.160 177.775 176.600 0.025 0.000 1.046 299 E CA 0.884 57.281 56.400 -0.006 0.000 0.870 299 E CB 0.239 29.922 29.700 -0.030 0.000 0.818 299 E HN 0.243 nan 8.360 nan 0.000 0.527 300 A N 1.488 124.355 122.820 0.080 0.000 2.382 300 A HA 0.121 4.444 4.320 0.004 0.000 0.228 300 A C 0.276 177.790 177.584 -0.117 0.000 1.217 300 A CA 0.197 52.297 52.037 0.105 0.000 0.923 300 A CB -0.156 19.070 19.000 0.378 0.000 0.979 300 A HN 0.388 nan 8.150 nan 0.000 0.515 301 N N -1.427 117.206 118.700 -0.112 0.000 2.400 301 N HA -0.143 4.599 4.740 0.004 0.000 0.278 301 N C -1.586 173.475 175.510 -0.750 0.000 1.405 301 N CA 0.229 53.096 53.050 -0.305 0.000 0.709 301 N CB -0.736 37.560 38.487 -0.318 0.000 0.896 301 N HN 0.208 nan 8.380 nan 0.000 0.495 302 F N 0.728 120.661 119.950 -0.029 0.000 2.665 302 F HA 0.264 4.793 4.527 0.003 0.000 0.308 302 F C 0.442 176.274 175.800 0.054 0.000 1.112 302 F CA -0.632 57.379 58.000 0.018 0.000 0.972 302 F CB 1.824 40.818 39.000 -0.010 0.000 1.295 302 F HN 0.113 nan 8.300 nan 0.000 0.440 303 T N 3.373 118.088 114.554 0.268 0.000 3.005 303 T HA 0.618 4.970 4.350 0.004 0.000 0.323 303 T C -0.854 173.949 174.700 0.171 0.000 1.131 303 T CA -0.335 61.868 62.100 0.171 0.000 0.977 303 T CB -0.653 68.292 68.868 0.129 0.000 1.055 303 T HN 0.630 nan 8.240 nan 0.000 0.562 304 V N 1.977 121.968 119.914 0.128 0.000 3.103 304 V HA 0.914 5.036 4.120 0.004 0.000 0.318 304 V C -0.195 175.930 176.094 0.052 0.000 1.114 304 V CA -0.947 61.406 62.300 0.087 0.000 1.020 304 V CB 2.058 33.902 31.823 0.036 0.000 1.085 304 V HN 0.608 nan 8.190 nan 0.000 0.446 305 S N 1.314 117.025 115.700 0.019 0.000 2.647 305 S HA 0.759 5.231 4.470 0.004 0.000 0.300 305 S C -0.421 174.132 174.600 -0.079 0.000 1.129 305 S CA -0.338 57.858 58.200 -0.007 0.000 1.029 305 S CB 1.434 64.660 63.200 0.044 0.000 1.007 305 S HN 1.416 nan 8.310 nan 0.000 0.484 306 S N 3.109 118.758 115.700 -0.085 0.000 2.513 306 S HA 0.908 5.380 4.470 0.004 0.000 0.299 306 S C -0.613 173.891 174.600 -0.160 0.000 1.087 306 S CA -0.890 57.241 58.200 -0.115 0.000 1.012 306 S CB 1.183 64.333 63.200 -0.082 0.000 1.044 306 S HN 0.726 nan 8.310 nan 0.000 0.485 307 M N 0.762 120.251 119.600 -0.186 0.000 2.578 307 M HA 0.785 5.267 4.480 0.004 0.000 0.276 307 M C -1.000 175.173 176.300 -0.212 0.000 1.245 307 M CA -0.740 54.387 55.300 -0.289 0.000 0.871 307 M CB 1.727 34.175 32.600 -0.254 0.000 1.722 307 M HN 0.973 nan 8.290 nan 0.000 0.473 308 H N -0.633 118.383 119.070 -0.089 0.000 3.742 308 H HA 0.817 5.376 4.556 0.005 0.000 0.342 308 H C 0.628 175.904 175.328 -0.087 0.000 1.682 308 H CA -0.454 55.549 56.048 -0.075 0.000 1.177 308 H CB 0.201 29.942 29.762 -0.035 0.000 1.602 308 H HN 0.691 nan 8.280 nan 0.000 0.699 309 G N -0.753 108.197 108.800 0.250 0.000 2.411 309 G HA2 -0.111 3.851 3.960 0.004 0.000 0.213 309 G HA3 -0.111 3.851 3.960 0.004 0.000 0.213 309 G C 0.379 175.362 174.900 0.138 0.000 1.166 309 G CA 0.525 45.694 45.100 0.115 0.000 0.802 309 G HN 0.697 nan 8.290 nan 0.000 0.533 310 D N 1.096 121.626 120.400 0.216 0.000 2.408 310 D HA -0.013 4.629 4.640 0.004 0.000 0.248 310 D C 0.804 177.179 176.300 0.126 0.000 1.122 310 D CA 0.657 54.738 54.000 0.135 0.000 0.964 310 D CB -0.111 40.747 40.800 0.097 0.000 0.884 310 D HN 0.343 nan 8.370 nan 0.000 0.524 311 M N 0.938 120.586 119.600 0.079 0.000 2.537 311 M HA 0.335 4.817 4.480 0.004 0.000 0.324 311 M C -2.346 173.948 176.300 -0.010 0.000 1.187 311 M CA -1.982 53.320 55.300 0.002 0.000 0.993 311 M CB 2.032 34.580 32.600 -0.087 0.000 1.666 311 M HN -0.310 nan 8.290 nan 0.000 0.461 312 P HA 0.092 nan 4.420 nan 0.000 0.280 312 P C -0.365 176.927 177.300 -0.014 0.000 1.244 312 P CA -0.114 62.982 63.100 -0.008 0.000 0.784 312 P CB 1.214 32.913 31.700 -0.002 0.000 0.913 313 Q N 3.299 123.095 119.800 -0.006 0.000 2.242 313 Q HA -0.238 4.104 4.340 0.004 0.000 0.211 313 Q C 1.965 177.968 176.000 0.004 0.000 0.992 313 Q CA 2.111 57.913 55.803 -0.002 0.000 0.889 313 Q CB -0.419 28.325 28.738 0.010 0.000 0.913 313 Q HN 0.489 nan 8.270 nan 0.000 0.422 314 K N -0.532 119.872 120.400 0.005 0.000 2.228 314 K HA -0.122 4.200 4.320 0.004 0.000 0.202 314 K C 1.834 178.437 176.600 0.004 0.000 1.051 314 K CA 1.179 57.472 56.287 0.010 0.000 0.960 314 K CB 0.008 32.515 32.500 0.011 0.000 0.743 314 K HN 0.375 nan 8.250 nan 0.000 0.458 315 E N 0.209 120.405 120.200 -0.008 0.000 2.122 315 E HA -0.100 4.252 4.350 0.004 0.000 0.190 315 E C 1.714 178.297 176.600 -0.027 0.000 0.977 315 E CA 0.107 56.497 56.400 -0.017 0.000 0.820 315 E CB 0.242 29.925 29.700 -0.029 0.000 0.770 315 E HN 0.147 nan 8.360 nan 0.000 0.462 316 R N 1.266 121.743 120.500 -0.039 0.000 2.132 316 R HA -0.222 4.120 4.340 0.004 0.000 0.233 316 R C 2.345 178.639 176.300 -0.010 0.000 1.125 316 R CA 2.173 58.238 56.100 -0.058 0.000 0.914 316 R CB -1.066 29.192 30.300 -0.070 0.000 0.845 316 R HN 0.516 nan 8.270 nan 0.000 0.431 317 E N 0.470 120.685 120.200 0.025 0.000 2.347 317 E HA -0.076 4.276 4.350 0.004 0.000 0.196 317 E C 1.793 178.428 176.600 0.059 0.000 1.008 317 E CA 1.079 57.520 56.400 0.069 0.000 0.852 317 E CB -0.147 29.600 29.700 0.077 0.000 0.783 317 E HN 0.140 nan 8.360 nan 0.000 0.505 318 S N 0.433 116.154 115.700 0.034 0.000 2.402 318 S HA -0.084 4.388 4.470 0.004 0.000 0.229 318 S C 1.880 176.504 174.600 0.039 0.000 1.021 318 S CA 0.752 58.970 58.200 0.031 0.000 0.974 318 S CB -0.116 63.094 63.200 0.016 0.000 0.800 318 S HN 0.276 nan 8.310 nan 0.000 0.484 319 I N 1.602 122.194 120.570 0.036 0.000 2.277 319 I HA -0.036 4.136 4.170 0.004 0.000 0.243 319 I C 2.459 178.640 176.117 0.106 0.000 1.094 319 I CA 0.898 62.226 61.300 0.047 0.000 1.393 319 I CB -1.531 36.472 38.000 0.005 0.000 1.078 319 I HN 0.341 nan 8.210 nan 0.000 0.417 320 M N 1.214 120.890 119.600 0.128 0.000 2.163 320 M HA -0.256 4.226 4.480 0.004 0.000 0.258 320 M C 2.222 178.622 176.300 0.167 0.000 1.071 320 M CA 1.797 57.220 55.300 0.205 0.000 1.093 320 M CB -1.391 31.339 32.600 0.217 0.000 1.285 320 M HN 0.215 nan 8.290 nan 0.000 0.420 321 K N -0.113 120.352 120.400 0.108 0.000 2.163 321 K HA -0.241 4.081 4.320 0.004 0.000 0.210 321 K C 1.902 178.540 176.600 0.064 0.000 1.048 321 K CA 1.833 58.163 56.287 0.071 0.000 0.928 321 K CB -0.204 32.326 32.500 0.051 0.000 0.716 321 K HN 0.487 nan 8.250 nan 0.000 0.459 322 E N -0.106 120.146 120.200 0.086 0.000 1.999 322 E HA -0.164 4.189 4.350 0.004 0.000 0.194 322 E C 1.824 178.484 176.600 0.100 0.000 0.995 322 E CA 1.102 57.551 56.400 0.082 0.000 0.825 322 E CB -0.242 29.513 29.700 0.091 0.000 0.777 322 E HN 0.201 nan 8.360 nan 0.000 0.459 323 F N 2.601 122.563 119.950 0.021 0.000 2.087 323 F HA -0.278 4.251 4.527 0.003 0.000 0.299 323 F C 2.496 178.306 175.800 0.017 0.000 1.100 323 F CA 2.255 60.266 58.000 0.019 0.000 1.226 323 F CB -0.204 38.810 39.000 0.024 0.000 0.983 323 F HN -0.105 nan 8.300 nan 0.000 0.479 324 R N 0.259 120.726 120.500 -0.054 0.000 2.120 324 R HA -0.150 4.193 4.340 0.004 0.000 0.234 324 R C 2.385 178.568 176.300 -0.194 0.000 1.123 324 R CA 1.681 57.674 56.100 -0.178 0.000 0.975 324 R CB -1.102 29.209 30.300 0.019 0.000 0.866 324 R HN 0.444 nan 8.270 nan 0.000 0.446 325 S N -0.819 114.815 115.700 -0.110 0.000 2.343 325 S HA 0.002 4.474 4.470 0.004 0.000 0.219 325 S C 1.561 176.087 174.600 -0.124 0.000 1.033 325 S CA 1.785 59.936 58.200 -0.081 0.000 1.014 325 S CB -0.239 62.940 63.200 -0.035 0.000 0.915 325 S HN 0.710 nan 8.310 nan 0.000 0.435 326 G N -0.738 107.975 108.800 -0.145 0.000 3.578 326 G HA2 0.164 4.126 3.960 0.004 0.000 0.220 326 G HA3 0.164 4.126 3.960 0.004 0.000 0.220 326 G C 1.149 176.008 174.900 -0.068 0.000 0.933 326 G CA 0.413 45.424 45.100 -0.148 0.000 0.847 326 G HN 1.007 nan 8.290 nan 0.000 0.612 327 A N 0.352 123.156 122.820 -0.028 0.000 1.969 327 A HA 0.115 4.437 4.320 0.004 0.000 0.223 327 A C 1.704 179.317 177.584 0.048 0.000 1.218 327 A CA 2.709 54.755 52.037 0.017 0.000 0.667 327 A CB -0.683 18.337 19.000 0.033 0.000 0.826 327 A HN 1.879 nan 8.150 nan 0.000 0.472 328 S N -3.329 112.424 115.700 0.088 0.000 2.542 328 S HA 0.718 5.190 4.470 0.004 0.000 0.293 328 S C 0.400 175.118 174.600 0.196 0.000 1.089 328 S CA -0.960 57.332 58.200 0.153 0.000 0.961 328 S CB 1.986 65.306 63.200 0.200 0.000 1.062 328 S HN 0.248 nan 8.310 nan 0.000 0.483 329 R N 0.340 120.953 120.500 0.189 0.000 2.140 329 R HA 0.303 4.645 4.340 0.004 0.000 0.213 329 R C -0.146 176.331 176.300 0.294 0.000 1.059 329 R CA 0.525 56.737 56.100 0.187 0.000 1.000 329 R CB -0.144 30.238 30.300 0.136 0.000 0.910 329 R HN 0.581 nan 8.270 nan 0.000 0.455 330 V N 1.707 121.776 119.914 0.259 0.000 2.604 330 V HA 0.298 4.420 4.120 0.004 0.000 0.305 330 V C -1.000 175.074 176.094 -0.035 0.000 1.043 330 V CA -1.033 61.352 62.300 0.141 0.000 0.888 330 V CB 2.151 34.029 31.823 0.091 0.000 0.995 330 V HN -0.017 nan 8.190 nan 0.000 0.429 331 L N 7.087 128.089 121.223 -0.368 0.000 2.319 331 L HA 0.667 5.009 4.340 0.004 0.000 0.281 331 L C -0.704 175.919 176.870 -0.412 0.000 1.005 331 L CA 0.278 54.771 54.840 -0.578 0.000 0.828 331 L CB 1.023 42.304 42.059 -1.296 0.000 1.227 331 L HN 0.534 nan 8.230 nan 0.000 0.415 332 I N 4.454 124.860 120.570 -0.273 0.000 2.377 332 I HA 0.712 4.884 4.170 0.004 0.000 0.293 332 I C 0.065 176.067 176.117 -0.192 0.000 0.987 332 I CA -0.366 60.799 61.300 -0.225 0.000 1.185 332 I CB 1.690 39.593 38.000 -0.162 0.000 1.341 332 I HN 0.736 nan 8.210 nan 0.000 0.455 333 S N 3.513 119.108 115.700 -0.174 0.000 2.611 333 S HA 0.423 4.896 4.470 0.004 0.000 0.270 333 S C -0.654 174.006 174.600 0.101 0.000 1.131 333 S CA -0.662 57.489 58.200 -0.082 0.000 0.826 333 S CB 1.629 64.730 63.200 -0.166 0.000 1.095 333 S HN 0.753 nan 8.310 nan 0.000 0.461 334 T N 0.544 115.182 114.554 0.140 0.000 2.909 334 T HA 0.396 4.748 4.350 0.004 0.000 0.289 334 T C -0.116 174.742 174.700 0.263 0.000 1.005 334 T CA -0.475 61.754 62.100 0.215 0.000 1.084 334 T CB 0.779 69.723 68.868 0.127 0.000 0.975 334 T HN 0.544 nan 8.240 nan 0.000 0.509 335 D N 2.081 122.640 120.400 0.264 0.000 2.426 335 D HA -0.027 4.615 4.640 0.004 0.000 0.271 335 D C 0.759 177.139 176.300 0.134 0.000 1.376 335 D CA 0.132 54.271 54.000 0.231 0.000 1.149 335 D CB 0.148 40.958 40.800 0.015 0.000 1.118 335 D HN 0.482 nan 8.370 nan 0.000 0.529 336 V N 5.119 125.060 119.914 0.045 0.000 3.590 336 V HA 0.078 4.201 4.120 0.004 0.000 0.265 336 V C 0.381 176.405 176.094 -0.116 0.000 1.239 336 V CA -0.332 61.891 62.300 -0.128 0.000 1.117 336 V CB 0.031 31.655 31.823 -0.331 0.000 0.818 336 V HN 0.454 nan 8.190 nan 0.000 0.451 337 W N 0.495 121.908 121.300 0.189 0.000 2.446 337 W HA 0.330 4.991 4.660 0.002 0.000 0.316 337 W C 1.359 178.008 176.519 0.217 0.000 1.376 337 W CA 0.157 57.606 57.345 0.174 0.000 1.300 337 W CB 0.486 30.037 29.460 0.152 0.000 1.351 337 W HN 0.324 nan 8.180 nan 0.000 0.530 338 A N 5.152 128.154 122.820 0.304 0.000 1.865 338 A HA -0.160 4.163 4.320 0.004 0.000 0.217 338 A C 1.708 179.473 177.584 0.301 0.000 1.191 338 A CA 1.082 53.261 52.037 0.237 0.000 0.623 338 A CB -0.247 18.843 19.000 0.150 0.000 0.826 338 A HN 0.563 nan 8.150 nan 0.000 0.444 339 R N -2.296 118.356 120.500 0.255 0.000 2.745 339 R HA 0.328 4.670 4.340 0.004 0.000 0.251 339 R C 1.515 177.849 176.300 0.057 0.000 1.257 339 R CA 0.429 56.623 56.100 0.157 0.000 1.102 339 R CB -0.110 30.245 30.300 0.092 0.000 1.151 339 R HN 0.359 nan 8.270 nan 0.000 0.571 340 G N -0.474 108.224 108.800 -0.170 0.000 2.759 340 G HA2 0.002 3.964 3.960 0.004 0.000 0.197 340 G HA3 0.002 3.964 3.960 0.004 0.000 0.197 340 G C 1.008 175.690 174.900 -0.363 0.000 1.067 340 G CA -0.126 44.627 45.100 -0.578 0.000 0.742 340 G HN 0.227 nan 8.290 nan 0.000 0.651 341 L N 1.584 122.679 121.223 -0.212 0.000 2.291 341 L HA 0.153 4.495 4.340 0.004 0.000 0.214 341 L C 0.994 177.721 176.870 -0.238 0.000 1.120 341 L CA 0.865 55.595 54.840 -0.184 0.000 0.799 341 L CB -0.085 41.914 42.059 -0.100 0.000 0.925 341 L HN 0.018 nan 8.230 nan 0.000 0.446 342 D N 0.714 120.956 120.400 -0.264 0.000 2.396 342 D HA 0.028 4.670 4.640 0.004 0.000 0.255 342 D C 0.260 175.984 176.300 -0.961 0.000 1.224 342 D CA 0.307 54.087 54.000 -0.367 0.000 0.894 342 D CB -0.123 40.618 40.800 -0.098 0.000 0.939 342 D HN 0.203 nan 8.370 nan 0.000 0.506 343 V N -1.947 117.434 119.914 -0.889 0.000 2.394 343 V HA 0.432 4.555 4.120 0.004 0.000 0.282 343 V C -2.661 173.081 176.094 -0.586 0.000 1.031 343 V CA -2.527 59.046 62.300 -1.212 0.000 0.881 343 V CB 1.490 32.882 31.823 -0.718 0.000 0.982 343 V HN -0.249 nan 8.190 nan 0.000 0.451 344 P HA -0.011 nan 4.420 nan 0.000 0.247 344 P C -0.409 176.867 177.300 -0.040 0.000 1.141 344 P CA 0.676 63.730 63.100 -0.077 0.000 0.858 344 P CB -0.045 31.769 31.700 0.189 0.000 0.804 345 Q N 2.833 122.598 119.800 -0.059 0.000 2.348 345 Q HA 0.183 4.525 4.340 0.004 0.000 0.251 345 Q C 0.132 176.131 176.000 -0.002 0.000 1.113 345 Q CA 0.117 55.895 55.803 -0.041 0.000 0.902 345 Q CB 0.658 29.361 28.738 -0.057 0.000 1.333 345 Q HN 0.217 nan 8.270 nan 0.000 0.457 346 V N 2.100 122.031 119.914 0.028 0.000 3.234 346 V HA 0.343 4.465 4.120 0.004 0.000 0.317 346 V C 1.024 177.128 176.094 0.016 0.000 1.147 346 V CA 0.098 62.423 62.300 0.042 0.000 1.037 346 V CB 2.082 33.988 31.823 0.138 0.000 1.148 346 V HN 0.862 nan 8.190 nan 0.000 0.455 347 S N 1.989 117.697 115.700 0.013 0.000 2.496 347 S HA 0.191 4.663 4.470 0.004 0.000 0.224 347 S C 0.051 174.656 174.600 0.009 0.000 0.996 347 S CA 0.334 58.536 58.200 0.003 0.000 0.927 347 S CB -0.097 63.103 63.200 0.000 0.000 0.774 347 S HN 0.536 nan 8.310 nan 0.000 0.524 348 L N 1.576 122.812 121.223 0.022 0.000 2.409 348 L HA 0.598 4.940 4.340 0.004 0.000 0.272 348 L C -1.644 175.235 176.870 0.015 0.000 0.980 348 L CA -0.640 54.211 54.840 0.019 0.000 0.826 348 L CB 1.689 43.761 42.059 0.023 0.000 1.268 348 L HN 0.042 nan 8.230 nan 0.000 0.407 349 I N 6.100 126.676 120.570 0.010 0.000 2.509 349 I HA 0.472 4.644 4.170 0.004 0.000 0.293 349 I C -0.453 175.674 176.117 0.017 0.000 1.020 349 I CA -0.421 60.894 61.300 0.025 0.000 1.088 349 I CB 1.914 39.953 38.000 0.065 0.000 1.267 349 I HN 0.547 nan 8.210 nan 0.000 0.430 350 I N 5.452 126.026 120.570 0.007 0.000 2.498 350 I HA 0.318 4.491 4.170 0.004 0.000 0.290 350 I C -0.100 176.035 176.117 0.030 0.000 1.032 350 I CA -0.679 60.582 61.300 -0.065 0.000 1.073 350 I CB 1.971 39.857 38.000 -0.190 0.000 1.251 350 I HN 0.382 nan 8.210 nan 0.000 0.426 351 N N 4.897 123.617 118.700 0.034 0.000 2.558 351 N HA 0.084 4.827 4.740 0.004 0.000 0.233 351 N C 0.481 176.064 175.510 0.122 0.000 1.038 351 N CA -0.161 52.984 53.050 0.158 0.000 0.934 351 N CB 0.658 39.252 38.487 0.178 0.000 1.175 351 N HN 0.556 nan 8.380 nan 0.000 0.512 352 Y N 1.207 121.534 120.300 0.045 0.000 2.333 352 Y HA -0.113 4.440 4.550 0.005 0.000 0.290 352 Y C -0.199 175.861 175.900 0.267 0.000 1.144 352 Y CA 1.187 59.371 58.100 0.140 0.000 1.228 352 Y CB 0.417 38.981 38.460 0.173 0.000 0.985 352 Y HN 0.349 nan 8.280 nan 0.000 0.542 353 D N -1.025 119.520 120.400 0.242 0.000 2.601 353 D HA 0.321 4.963 4.640 0.004 0.000 0.230 353 D C -0.946 175.449 176.300 0.158 0.000 1.106 353 D CA -0.484 53.614 54.000 0.164 0.000 0.873 353 D CB 1.827 42.737 40.800 0.184 0.000 1.515 353 D HN -0.109 nan 8.370 nan 0.000 0.468 354 L N 1.933 123.228 121.223 0.121 0.000 2.421 354 L HA 0.412 4.754 4.340 0.004 0.000 0.263 354 L C -1.987 174.936 176.870 0.089 0.000 1.122 354 L CA -1.509 53.402 54.840 0.118 0.000 0.804 354 L CB 1.175 43.281 42.059 0.079 0.000 1.150 354 L HN 0.119 nan 8.230 nan 0.000 0.457 355 P HA 0.117 nan 4.420 nan 0.000 0.284 355 P C -0.759 176.548 177.300 0.012 0.000 1.253 355 P CA -0.490 62.638 63.100 0.047 0.000 0.800 355 P CB 0.993 32.730 31.700 0.061 0.000 0.961 356 N N 2.617 121.312 118.700 -0.008 0.000 2.346 356 N HA 0.083 4.825 4.740 0.004 0.000 0.225 356 N C -0.655 174.822 175.510 -0.055 0.000 1.144 356 N CA 0.259 53.291 53.050 -0.030 0.000 0.837 356 N CB -0.136 38.337 38.487 -0.023 0.000 1.069 356 N HN 0.384 nan 8.380 nan 0.000 0.487 357 N N 0.332 118.992 118.700 -0.067 0.000 2.572 357 N HA 0.138 4.880 4.740 0.004 0.000 0.287 357 N C 0.713 176.134 175.510 -0.148 0.000 1.136 357 N CA -0.364 52.623 53.050 -0.106 0.000 0.900 357 N CB 1.520 39.958 38.487 -0.082 0.000 1.484 357 N HN -0.011 nan 8.380 nan 0.000 0.526 358 R N 0.794 121.117 120.500 -0.296 0.000 2.227 358 R HA -0.280 4.062 4.340 0.004 0.000 0.259 358 R C 1.170 177.251 176.300 -0.365 0.000 1.139 358 R CA 1.922 57.688 56.100 -0.555 0.000 0.969 358 R CB -0.010 29.541 30.300 -1.248 0.000 0.903 358 R HN 0.510 nan 8.270 nan 0.000 0.452 359 E N 1.115 121.162 120.200 -0.256 0.000 2.268 359 E HA -0.119 4.233 4.350 0.004 0.000 0.195 359 E C 1.519 178.239 176.600 0.201 0.000 0.995 359 E CA 0.745 57.186 56.400 0.069 0.000 0.836 359 E CB 0.044 29.780 29.700 0.061 0.000 0.763 359 E HN 0.396 nan 8.360 nan 0.000 0.491 360 L N -1.350 119.933 121.223 0.099 0.000 2.607 360 L HA 0.249 4.591 4.340 0.004 0.000 0.228 360 L C 1.716 178.666 176.870 0.134 0.000 1.123 360 L CA 0.473 55.351 54.840 0.064 0.000 0.890 360 L CB -0.808 41.169 42.059 -0.138 0.000 1.103 360 L HN 0.036 nan 8.230 nan 0.000 0.468 361 Y N -0.128 120.211 120.300 0.066 0.000 2.220 361 Y HA -0.059 4.494 4.550 0.004 0.000 0.291 361 Y C 2.304 178.158 175.900 -0.076 0.000 1.129 361 Y CA 1.656 59.753 58.100 -0.005 0.000 1.161 361 Y CB 0.145 38.636 38.460 0.051 0.000 0.997 361 Y HN 0.234 nan 8.280 nan 0.000 0.522 362 I N 0.039 120.643 120.570 0.058 0.000 2.286 362 I HA -0.279 3.893 4.170 0.004 0.000 0.245 362 I C 2.398 178.475 176.117 -0.067 0.000 1.104 362 I CA 1.636 62.818 61.300 -0.196 0.000 1.397 362 I CB -0.791 37.110 38.000 -0.165 0.000 1.072 362 I HN 0.430 nan 8.210 nan 0.000 0.417 363 H N 1.506 120.564 119.070 -0.021 0.000 2.518 363 H HA -0.213 4.345 4.556 0.003 0.000 0.294 363 H C 1.967 177.225 175.328 -0.117 0.000 1.083 363 H CA 1.602 57.634 56.048 -0.026 0.000 1.264 363 H CB -0.006 29.773 29.762 0.027 0.000 1.370 363 H HN 0.318 nan 8.280 nan 0.000 0.560 364 R N -0.115 120.348 120.500 -0.061 0.000 2.254 364 R HA 0.153 4.495 4.340 0.004 0.000 0.193 364 R C 1.962 178.108 176.300 -0.257 0.000 0.929 364 R CA 0.776 56.709 56.100 -0.278 0.000 1.038 364 R CB 0.489 30.467 30.300 -0.536 0.000 1.009 364 R HN 0.478 nan 8.270 nan 0.000 0.512 365 I N -3.990 116.388 120.570 -0.321 0.000 4.442 365 I HA 0.492 4.664 4.170 0.004 0.000 0.331 365 I C 0.519 176.493 176.117 -0.239 0.000 1.364 365 I CA -0.622 60.511 61.300 -0.279 0.000 1.207 365 I CB 0.873 38.607 38.000 -0.443 0.000 1.298 365 I HN -0.080 nan 8.210 nan 0.000 0.463 366 G N 2.442 111.108 108.800 -0.223 0.000 2.634 366 G HA2 0.535 4.498 3.960 0.004 0.000 0.255 366 G HA3 0.535 4.498 3.960 0.004 0.000 0.255 366 G C -0.267 174.554 174.900 -0.131 0.000 1.205 366 G CA -0.577 44.422 45.100 -0.170 0.000 0.884 366 G HN 0.586 nan 8.290 nan 0.000 0.549 367 R N -1.605 118.832 120.500 -0.104 0.000 2.912 367 R HA 0.624 4.966 4.340 0.004 0.000 0.262 367 R C 0.790 177.045 176.300 -0.073 0.000 1.057 367 R CA -0.371 55.678 56.100 -0.085 0.000 0.981 367 R CB 1.183 31.441 30.300 -0.071 0.000 1.201 367 R HN 0.401 nan 8.270 nan 0.000 0.484 368 S N -0.471 115.194 115.700 -0.059 0.000 2.515 368 S HA 0.023 4.495 4.470 0.004 0.000 0.231 368 S C 1.481 176.024 174.600 -0.096 0.000 0.987 368 S CA 1.218 59.382 58.200 -0.059 0.000 0.936 368 S CB -0.875 62.319 63.200 -0.010 0.000 0.766 368 S HN 0.969 nan 8.310 nan 0.000 0.528 369 G N 1.712 110.462 108.800 -0.083 0.000 4.843 369 G HA2 -0.502 3.460 3.960 0.004 0.000 0.229 369 G HA3 -0.502 3.460 3.960 0.004 0.000 0.229 369 G C 1.199 176.012 174.900 -0.144 0.000 1.384 369 G CA 0.910 45.952 45.100 -0.097 0.000 1.133 369 G HN 0.578 nan 8.290 nan 0.000 0.741 370 R N -0.652 119.689 120.500 -0.266 0.000 2.090 370 R HA 0.089 4.431 4.340 0.004 0.000 0.228 370 R C 2.073 178.113 176.300 -0.433 0.000 1.110 370 R CA 2.017 57.839 56.100 -0.464 0.000 0.973 370 R CB -0.177 29.639 30.300 -0.807 0.000 0.869 370 R HN 0.584 nan 8.270 nan 0.000 0.440 371 Y N -1.594 118.677 120.300 -0.049 0.000 2.500 371 Y HA 0.415 4.967 4.550 0.004 0.000 0.246 371 Y C 0.787 176.660 175.900 -0.045 0.000 1.146 371 Y CA -0.314 57.757 58.100 -0.049 0.000 1.230 371 Y CB 0.504 38.935 38.460 -0.048 0.000 1.214 371 Y HN 0.028 nan 8.280 nan 0.000 0.526 372 G N 0.804 109.640 108.800 0.060 0.000 2.451 372 G HA2 0.450 4.413 3.960 0.004 0.000 0.303 372 G HA3 0.450 4.413 3.960 0.004 0.000 0.303 372 G C -0.307 174.594 174.900 0.002 0.000 1.166 372 G CA -0.838 44.274 45.100 0.020 0.000 0.884 372 G HN 0.033 nan 8.290 nan 0.000 0.514 373 R N 0.994 121.490 120.500 -0.007 0.000 2.347 373 R HA 0.134 4.476 4.340 0.004 0.000 0.304 373 R C 0.241 176.528 176.300 -0.023 0.000 1.072 373 R CA -0.202 55.891 56.100 -0.012 0.000 0.980 373 R CB 0.979 31.271 30.300 -0.014 0.000 0.986 373 R HN 0.475 nan 8.270 nan 0.000 0.448 374 K N 0.825 121.213 120.400 -0.021 0.000 2.455 374 K HA 0.066 4.388 4.320 0.004 0.000 0.269 374 K C 0.673 177.254 176.600 -0.031 0.000 0.972 374 K CA 0.358 56.628 56.287 -0.028 0.000 0.938 374 K CB 0.504 32.991 32.500 -0.021 0.000 0.931 374 K HN 0.782 nan 8.250 nan 0.000 0.507 375 G N -0.310 108.464 108.800 -0.043 0.000 2.871 375 G HA2 0.602 4.564 3.960 0.004 0.000 0.282 375 G HA3 0.602 4.564 3.960 0.004 0.000 0.282 375 G C -1.527 173.340 174.900 -0.056 0.000 1.212 375 G CA -0.543 44.532 45.100 -0.042 0.000 0.812 375 G HN 0.413 nan 8.290 nan 0.000 0.547 376 V N -0.453 119.427 119.914 -0.057 0.000 2.950 376 V HA 0.731 4.853 4.120 0.004 0.000 0.295 376 V C -0.685 175.373 176.094 -0.061 0.000 1.297 376 V CA -0.201 62.050 62.300 -0.081 0.000 0.962 376 V CB 1.497 33.312 31.823 -0.014 0.000 1.081 376 V HN 1.716 nan 8.190 nan 0.000 0.432 377 A N 4.631 127.395 122.820 -0.093 0.000 2.455 377 A HA 0.959 5.281 4.320 0.004 0.000 0.300 377 A C -1.378 176.226 177.584 0.032 0.000 1.040 377 A CA -0.442 51.573 52.037 -0.036 0.000 0.697 377 A CB 1.455 20.405 19.000 -0.084 0.000 1.265 377 A HN 0.747 nan 8.150 nan 0.000 0.407 378 I N 2.414 123.033 120.570 0.081 0.000 2.406 378 I HA 0.290 4.462 4.170 0.004 0.000 0.290 378 I C -0.635 175.560 176.117 0.130 0.000 0.999 378 I CA -0.621 60.780 61.300 0.168 0.000 1.124 378 I CB 1.927 40.032 38.000 0.174 0.000 1.289 378 I HN 0.568 nan 8.210 nan 0.000 0.441 379 N N 6.152 125.025 118.700 0.287 0.000 2.425 379 N HA 0.318 5.060 4.740 0.004 0.000 0.268 379 N C -1.086 174.709 175.510 0.474 0.000 0.991 379 N CA -0.424 52.818 53.050 0.319 0.000 0.931 379 N CB 1.501 40.211 38.487 0.371 0.000 1.130 379 N HN 0.290 nan 8.380 nan 0.000 0.493 380 F N 2.349 122.414 119.950 0.190 0.000 2.406 380 F HA 0.138 4.668 4.527 0.004 0.000 0.358 380 F C 0.566 176.425 175.800 0.098 0.000 1.161 380 F CA -1.293 56.783 58.000 0.125 0.000 1.185 380 F CB -0.050 38.958 39.000 0.013 0.000 1.421 380 F HN 0.069 nan 8.300 nan 0.000 0.576 381 V N 2.712 122.818 119.914 0.320 0.000 2.383 381 V HA 0.543 4.666 4.120 0.004 0.000 0.275 381 V C -0.232 175.932 176.094 0.117 0.000 1.036 381 V CA -0.965 61.442 62.300 0.179 0.000 0.889 381 V CB 0.934 32.839 31.823 0.136 0.000 0.985 381 V HN 0.638 nan 8.190 nan 0.000 0.459 382 K N 3.171 123.609 120.400 0.063 0.000 2.123 382 K HA 0.554 4.877 4.320 0.004 0.000 0.248 382 K C 0.455 177.063 176.600 0.014 0.000 0.969 382 K CA -0.869 55.438 56.287 0.033 0.000 0.882 382 K CB 1.084 33.588 32.500 0.006 0.000 1.080 382 K HN 0.403 nan 8.250 nan 0.000 0.441 383 N N 1.952 120.656 118.700 0.006 0.000 2.096 383 N HA -0.277 4.465 4.740 0.004 0.000 0.198 383 N C 0.912 176.412 175.510 -0.017 0.000 1.017 383 N CA 2.304 55.351 53.050 -0.006 0.000 0.889 383 N CB -0.807 37.670 38.487 -0.017 0.000 1.081 383 N HN 0.703 nan 8.380 nan 0.000 0.549 384 D N 0.608 120.994 120.400 -0.023 0.000 2.254 384 D HA -0.170 4.472 4.640 0.004 0.000 0.201 384 D C 0.344 176.630 176.300 -0.025 0.000 0.998 384 D CA 1.178 55.163 54.000 -0.026 0.000 0.885 384 D CB -0.179 40.605 40.800 -0.028 0.000 0.915 384 D HN 0.453 nan 8.370 nan 0.000 0.460 385 D N -0.252 120.136 120.400 -0.020 0.000 2.441 385 D HA 0.011 4.653 4.640 0.004 0.000 0.210 385 D C 1.910 178.185 176.300 -0.041 0.000 1.102 385 D CA -0.313 53.673 54.000 -0.024 0.000 0.840 385 D CB 0.108 40.905 40.800 -0.005 0.000 0.990 385 D HN 0.150 nan 8.370 nan 0.000 0.505 386 I N 1.435 121.980 120.570 -0.042 0.000 2.597 386 I HA -0.242 3.930 4.170 0.004 0.000 0.262 386 I C 1.965 178.026 176.117 -0.093 0.000 1.194 386 I CA 1.400 62.654 61.300 -0.077 0.000 1.437 386 I CB -0.064 37.903 38.000 -0.054 0.000 1.096 386 I HN -0.132 nan 8.210 nan 0.000 0.451 387 R N 0.509 120.968 120.500 -0.067 0.000 2.057 387 R HA 0.011 4.354 4.340 0.004 0.000 0.224 387 R C 2.375 178.630 176.300 -0.075 0.000 1.136 387 R CA 1.486 57.547 56.100 -0.066 0.000 0.968 387 R CB -0.350 29.921 30.300 -0.049 0.000 0.863 387 R HN 0.412 nan 8.270 nan 0.000 0.433 388 I N 1.547 122.076 120.570 -0.069 0.000 2.236 388 I HA -0.333 3.839 4.170 0.004 0.000 0.249 388 I C 2.335 178.389 176.117 -0.105 0.000 1.102 388 I CA 1.023 62.276 61.300 -0.078 0.000 1.365 388 I CB -0.287 37.675 38.000 -0.062 0.000 1.051 388 I HN 0.282 nan 8.210 nan 0.000 0.420 389 L N 0.582 121.736 121.223 -0.115 0.000 2.056 389 L HA -0.131 4.212 4.340 0.004 0.000 0.207 389 L C 2.542 179.323 176.870 -0.148 0.000 1.078 389 L CA 1.676 56.423 54.840 -0.154 0.000 0.749 389 L CB -0.511 41.433 42.059 -0.192 0.000 0.901 389 L HN 0.057 nan 8.230 nan 0.000 0.433 390 R N 0.023 120.447 120.500 -0.127 0.000 2.241 390 R HA -0.095 4.248 4.340 0.004 0.000 0.224 390 R C 1.587 177.850 176.300 -0.061 0.000 1.101 390 R CA 0.997 57.041 56.100 -0.093 0.000 0.995 390 R CB -0.762 29.491 30.300 -0.079 0.000 0.870 390 R HN 0.528 nan 8.270 nan 0.000 0.463 391 D N 0.231 120.589 120.400 -0.071 0.000 2.202 391 D HA 0.028 4.670 4.640 0.004 0.000 0.214 391 D C 2.082 178.360 176.300 -0.036 0.000 0.967 391 D CA 0.523 54.492 54.000 -0.052 0.000 0.871 391 D CB -0.083 40.671 40.800 -0.077 0.000 1.020 391 D HN 0.095 nan 8.370 nan 0.000 0.474 392 I N 1.442 121.954 120.570 -0.097 0.000 2.185 392 I HA -0.293 3.879 4.170 0.004 0.000 0.246 392 I C 2.503 178.650 176.117 0.050 0.000 1.088 392 I CA 1.278 62.525 61.300 -0.089 0.000 1.347 392 I CB -0.360 37.433 38.000 -0.345 0.000 1.041 392 I HN 0.077 nan 8.210 nan 0.000 0.415 393 E N 0.754 120.944 120.200 -0.018 0.000 2.023 393 E HA -0.264 4.088 4.350 0.004 0.000 0.196 393 E C 2.267 178.912 176.600 0.076 0.000 1.003 393 E CA 1.365 57.785 56.400 0.033 0.000 0.809 393 E CB 0.076 29.771 29.700 -0.007 0.000 0.755 393 E HN 0.398 nan 8.360 nan 0.000 0.449 394 Q N -0.577 119.251 119.800 0.046 0.000 2.226 394 Q HA -0.191 4.151 4.340 0.004 0.000 0.204 394 Q C 1.864 177.892 176.000 0.046 0.000 0.975 394 Q CA 1.134 56.960 55.803 0.038 0.000 0.866 394 Q CB -0.489 28.261 28.738 0.020 0.000 0.915 394 Q HN 0.466 nan 8.270 nan 0.000 0.440 395 Y N 0.440 120.685 120.300 -0.093 0.000 2.070 395 Y HA -0.264 4.288 4.550 0.003 0.000 0.279 395 Y C 1.383 177.142 175.900 -0.235 0.000 1.134 395 Y CA 1.660 59.629 58.100 -0.218 0.000 1.113 395 Y CB -0.514 37.722 38.460 -0.374 0.000 0.981 395 Y HN 0.045 nan 8.280 nan 0.000 0.487 396 Y N 0.663 121.007 120.300 0.073 0.000 2.477 396 Y HA 0.162 4.715 4.550 0.004 0.000 0.303 396 Y C 1.119 177.008 175.900 -0.019 0.000 1.202 396 Y CA 0.453 58.550 58.100 -0.006 0.000 1.282 396 Y CB -0.603 37.936 38.460 0.131 0.000 1.071 396 Y HN -0.041 nan 8.280 nan 0.000 0.510 397 S N 0.832 116.575 115.700 0.072 0.000 3.336 397 S HA -0.213 4.259 4.470 0.004 0.000 0.362 397 S C 0.300 174.949 174.600 0.082 0.000 0.941 397 S CA 1.160 59.389 58.200 0.048 0.000 1.297 397 S CB -1.038 62.162 63.200 -0.001 0.000 0.915 397 S HN 0.584 nan 8.310 nan 0.000 0.527 398 T N 0.269 114.890 114.554 0.112 0.000 2.838 398 T HA 0.595 4.947 4.350 0.004 0.000 0.292 398 T C -1.033 173.719 174.700 0.088 0.000 1.113 398 T CA -0.593 61.566 62.100 0.100 0.000 1.008 398 T CB 1.726 70.668 68.868 0.124 0.000 1.259 398 T HN 0.410 nan 8.240 nan 0.000 0.520 399 Q N 1.306 121.155 119.800 0.082 0.000 2.306 399 Q HA 0.699 5.041 4.340 0.004 0.000 0.265 399 Q C -1.403 174.670 176.000 0.122 0.000 1.022 399 Q CA -0.687 55.172 55.803 0.094 0.000 0.853 399 Q CB 1.149 29.941 28.738 0.090 0.000 1.327 399 Q HN 0.574 nan 8.270 nan 0.000 0.449 400 I N 3.685 124.355 120.570 0.168 0.000 2.468 400 I HA 0.312 4.484 4.170 0.004 0.000 0.285 400 I C -0.993 175.402 176.117 0.463 0.000 1.039 400 I CA -0.752 60.712 61.300 0.272 0.000 1.074 400 I CB 1.714 39.855 38.000 0.237 0.000 1.228 400 I HN 0.573 nan 8.210 nan 0.000 0.436 401 D N 5.366 126.060 120.400 0.489 0.000 2.326 401 D HA 0.274 4.917 4.640 0.004 0.000 0.251 401 D C -0.367 175.941 176.300 0.012 0.000 1.023 401 D CA -0.477 53.776 54.000 0.422 0.000 0.966 401 D CB 2.016 43.008 40.800 0.322 0.000 1.156 401 D HN 0.469 nan 8.370 nan 0.000 0.494 402 E N 0.398 120.346 120.200 -0.419 0.000 2.331 402 E HA 0.150 4.502 4.350 0.004 0.000 0.272 402 E C -0.119 176.158 176.600 -0.538 0.000 1.036 402 E CA -0.475 55.323 56.400 -1.004 0.000 0.864 402 E CB 0.894 30.229 29.700 -0.608 0.000 1.035 402 E HN 0.247 nan 8.360 nan 0.000 0.408 403 M N 5.044 124.329 119.600 -0.525 0.000 2.390 403 M HA 0.069 4.552 4.480 0.004 0.000 0.353 403 M C -2.004 174.082 176.300 -0.356 0.000 1.623 403 M CA -1.006 54.003 55.300 -0.485 0.000 1.065 403 M CB 0.046 32.469 32.600 -0.293 0.000 2.025 403 M HN 0.278 nan 8.290 nan 0.000 0.461 404 P HA 0.246 nan 4.420 nan 0.000 0.278 404 P C 0.536 177.726 177.300 -0.183 0.000 1.258 404 P CA -0.578 62.382 63.100 -0.232 0.000 0.811 404 P CB 0.634 32.205 31.700 -0.216 0.000 1.063 405 M N -1.442 118.088 119.600 -0.118 0.000 2.374 405 M HA -0.036 4.447 4.480 0.004 0.000 0.264 405 M C 0.159 176.415 176.300 -0.073 0.000 1.067 405 M CA 1.042 56.291 55.300 -0.084 0.000 1.103 405 M CB -1.572 30.993 32.600 -0.060 0.000 1.402 405 M HN 0.238 nan 8.290 nan 0.000 0.444 406 N N 3.165 121.817 118.700 -0.080 0.000 2.416 406 N HA 0.046 4.788 4.740 0.004 0.000 0.291 406 N C 1.143 176.625 175.510 -0.047 0.000 1.257 406 N CA 0.148 53.165 53.050 -0.056 0.000 1.043 406 N CB 0.671 39.129 38.487 -0.049 0.000 1.441 406 N HN 0.289 nan 8.380 nan 0.000 0.490 407 V N -0.891 119.007 119.914 -0.027 0.000 3.630 407 V HA 0.166 4.288 4.120 0.004 0.000 0.273 407 V C 1.394 177.492 176.094 0.007 0.000 1.248 407 V CA 0.276 62.572 62.300 -0.007 0.000 1.170 407 V CB -0.561 31.262 31.823 -0.000 0.000 0.899 407 V HN 0.412 nan 8.190 nan 0.000 0.457 408 A N 0.191 123.012 122.820 0.002 0.000 2.929 408 A HA 0.340 4.662 4.320 0.004 0.000 0.279 408 A C 0.836 178.432 177.584 0.021 0.000 1.418 408 A CA 0.225 52.267 52.037 0.008 0.000 1.035 408 A CB -0.543 18.458 19.000 0.002 0.000 1.047 408 A HN 0.577 nan 8.150 nan 0.000 0.609 409 D N -1.225 119.197 120.400 0.037 0.000 2.490 409 D HA 0.020 4.662 4.640 0.004 0.000 0.246 409 D C 1.216 177.558 176.300 0.070 0.000 1.196 409 D CA -0.102 53.935 54.000 0.062 0.000 0.812 409 D CB 0.232 41.091 40.800 0.099 0.000 1.191 409 D HN 0.479 nan 8.370 nan 0.000 0.531 410 L N 1.190 122.448 121.223 0.058 0.000 2.599 410 L HA 0.199 4.541 4.340 0.004 0.000 0.230 410 L C 1.807 178.693 176.870 0.027 0.000 1.141 410 L CA 0.226 55.096 54.840 0.050 0.000 0.877 410 L CB -0.154 41.932 42.059 0.044 0.000 1.009 410 L HN -0.118 nan 8.230 nan 0.000 0.447 411 I N 0.754 121.338 120.570 0.023 0.000 2.300 411 I HA -0.277 3.896 4.170 0.004 0.000 0.252 411 I C 0.777 176.899 176.117 0.008 0.000 1.119 411 I CA 0.525 61.832 61.300 0.012 0.000 1.384 411 I CB -0.431 37.576 38.000 0.012 0.000 1.062 411 I HN 0.333 nan 8.210 nan 0.000 0.426 412 L N 1.751 122.981 121.223 0.011 0.000 2.791 412 L HA 0.094 4.436 4.340 0.004 0.000 0.276 412 L C 0.456 177.325 176.870 -0.002 0.000 1.136 412 L CA -0.224 54.619 54.840 0.005 0.000 1.008 412 L CB -1.564 40.499 42.059 0.007 0.000 1.348 412 L HN 0.218 nan 8.230 nan 0.000 0.476 413 E N 0.000 120.196 120.200 -0.006 0.000 2.725 413 E HA 0.000 4.352 4.350 0.004 0.000 0.291 413 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 413 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 413 E HN 0.000 nan 8.360 nan 0.000 0.440