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 3g3t_1_A DATA FIRST_RESID 194 DATA SEQUENCE FVRQTTKYWV HPDNITELKL IILKHLPVLX XXXXXXXERE DSAITSIYFD DATA SEQUENCE NENLDLYYGR LRKDEGAEAH RLRWYGGMST DTIFVERKTH REDWTGEKSV DATA SEQUENCE KARFALKERH VNDFLKGKYT VDQVFAKMRK EGKKPMNEIE NLEALASEIQ DATA SEQUENCE YVMLKKKLRP VVRSFYNRTA FQLPGDARVR ISLDTELTMV REDNFDGVDR DATA SEQUENCE THKNWRRTDI GVDWPFKQLD DKDICRFPYA VLEVKLQTQL GQEPPEWVRE DATA SEQUENCE LVGSHLVEPV PKFSKFIHGV ATLLNDKVDS IP 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 194 F HA 0.000 nan 4.527 nan 0.000 0.279 194 F C 0.000 175.796 175.800 -0.007 0.000 0.967 194 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 194 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 195 V N 1.972 122.050 119.914 0.272 0.000 2.581 195 V HA 0.684 4.803 4.120 -0.001 0.000 0.303 195 V C -0.228 176.012 176.094 0.242 0.000 1.041 195 V CA -0.941 61.456 62.300 0.161 0.000 0.907 195 V CB 1.875 33.742 31.823 0.074 0.000 0.994 195 V HN 0.812 nan 8.190 nan 0.000 0.442 196 R N 2.487 123.097 120.500 0.183 0.000 2.643 196 R HA 0.743 5.083 4.340 -0.001 0.000 0.272 196 R C -0.666 175.674 176.300 0.067 0.000 0.995 196 R CA -0.679 55.508 56.100 0.144 0.000 1.032 196 R CB 1.442 31.835 30.300 0.155 0.000 1.126 196 R HN 0.784 nan 8.270 nan 0.000 0.505 197 Q N 0.803 120.628 119.800 0.041 0.000 2.295 197 Q HA 0.297 4.636 4.340 -0.001 0.000 0.268 197 Q C -1.700 174.307 176.000 0.011 0.000 1.010 197 Q CA -0.480 55.333 55.803 0.016 0.000 0.856 197 Q CB 2.580 31.321 28.738 0.005 0.000 1.349 197 Q HN 0.598 nan 8.270 nan 0.000 0.412 198 T N 2.894 117.448 114.554 0.001 0.000 2.812 198 T HA 0.628 4.977 4.350 -0.001 0.000 0.282 198 T C -1.113 173.565 174.700 -0.037 0.000 0.990 198 T CA -0.339 61.759 62.100 -0.003 0.000 0.960 198 T CB 1.623 70.492 68.868 0.001 0.000 0.948 198 T HN 0.565 nan 8.240 nan 0.000 0.438 199 T N 3.571 118.097 114.554 -0.047 0.000 2.912 199 T HA 0.502 4.851 4.350 -0.001 0.000 0.299 199 T C -0.720 173.830 174.700 -0.250 0.000 1.052 199 T CA -1.000 60.984 62.100 -0.193 0.000 0.996 199 T CB 1.826 70.540 68.868 -0.256 0.000 1.070 199 T HN 0.336 nan 8.240 nan 0.000 0.465 200 K N 1.666 121.839 120.400 -0.378 0.000 2.203 200 K HA 0.654 4.973 4.320 -0.001 0.000 0.251 200 K C -1.435 174.861 176.600 -0.508 0.000 0.944 200 K CA -0.843 55.288 56.287 -0.261 0.000 0.829 200 K CB 1.775 34.204 32.500 -0.117 0.000 1.125 200 K HN 0.571 nan 8.250 nan 0.000 0.430 201 Y N 0.926 121.189 120.300 -0.061 0.000 2.512 201 Y HA 0.328 4.877 4.550 -0.001 0.000 0.348 201 Y C -0.376 175.476 175.900 -0.080 0.000 0.990 201 Y CA -1.173 56.853 58.100 -0.123 0.000 1.033 201 Y CB 1.347 39.691 38.460 -0.194 0.000 1.259 201 Y HN 0.587 nan 8.280 nan 0.000 0.461 202 W N 2.163 123.416 121.300 -0.079 0.000 2.381 202 W HA 0.797 5.456 4.660 -0.001 0.000 0.329 202 W C -1.928 174.507 176.519 -0.141 0.000 1.157 202 W CA -1.141 56.088 57.345 -0.193 0.000 1.240 202 W CB 0.646 29.754 29.460 -0.587 0.000 1.199 202 W HN 0.281 nan 8.180 nan 0.000 0.579 203 V N 2.872 122.916 119.914 0.217 0.000 2.638 203 V HA 0.160 4.279 4.120 -0.001 0.000 0.306 203 V C -0.317 175.996 176.094 0.366 0.000 1.052 203 V CA -1.053 61.291 62.300 0.073 0.000 0.885 203 V CB 1.461 33.314 31.823 0.049 0.000 0.999 203 V HN 0.632 nan 8.190 nan 0.000 0.424 204 H N 5.193 124.491 119.070 0.381 0.000 2.928 204 H HA 0.074 4.629 4.556 -0.001 0.000 0.338 204 H C -1.594 173.854 175.328 0.199 0.000 1.047 204 H CA -0.887 55.379 56.048 0.362 0.000 1.435 204 H CB 0.920 30.846 29.762 0.274 0.000 1.428 204 H HN 0.438 nan 8.280 nan 0.000 0.590 205 P HA -0.195 nan 4.420 nan 0.000 0.216 205 P C 0.530 177.920 177.300 0.150 0.000 1.153 205 P CA 1.315 64.525 63.100 0.183 0.000 0.858 205 P CB 0.266 32.055 31.700 0.147 0.000 0.789 206 D N -1.655 118.831 120.400 0.144 0.000 2.338 206 D HA -0.003 4.636 4.640 -0.001 0.000 0.239 206 D C 0.714 177.073 176.300 0.099 0.000 1.095 206 D CA 0.465 54.526 54.000 0.103 0.000 0.888 206 D CB -0.488 40.356 40.800 0.073 0.000 0.899 206 D HN 0.190 nan 8.370 nan 0.000 0.525 207 N N -0.018 118.752 118.700 0.118 0.000 2.205 207 N HA 0.152 4.891 4.740 -0.001 0.000 0.201 207 N C 1.749 177.285 175.510 0.043 0.000 1.128 207 N CA -0.173 52.920 53.050 0.071 0.000 0.867 207 N CB 0.809 39.329 38.487 0.055 0.000 0.996 207 N HN 0.238 nan 8.380 nan 0.000 0.503 208 I N 0.589 121.197 120.570 0.064 0.000 2.163 208 I HA -0.274 3.896 4.170 -0.001 0.000 0.243 208 I C 1.905 178.042 176.117 0.033 0.000 1.085 208 I CA 1.239 62.569 61.300 0.050 0.000 1.347 208 I CB -0.309 37.730 38.000 0.064 0.000 1.044 208 I HN 0.069 nan 8.210 nan 0.000 0.408 209 T N -0.303 114.274 114.554 0.038 0.000 2.746 209 T HA -0.233 4.116 4.350 -0.001 0.000 0.267 209 T C 1.819 176.527 174.700 0.012 0.000 1.039 209 T CA 1.547 63.665 62.100 0.031 0.000 1.142 209 T CB -0.238 68.651 68.868 0.036 0.000 0.866 209 T HN 0.426 nan 8.240 nan 0.000 0.444 210 E N 0.395 120.601 120.200 0.010 0.000 2.077 210 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 210 E C 2.188 178.771 176.600 -0.029 0.000 0.989 210 E CA 0.876 57.274 56.400 -0.003 0.000 0.800 210 E CB -0.163 29.541 29.700 0.007 0.000 0.746 210 E HN 0.289 nan 8.360 nan 0.000 0.452 211 L N 1.482 122.680 121.223 -0.042 0.000 2.046 211 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 211 L C 2.048 178.858 176.870 -0.100 0.000 1.077 211 L CA 1.863 56.658 54.840 -0.075 0.000 0.747 211 L CB -0.289 41.723 42.059 -0.080 0.000 0.896 211 L HN -0.032 nan 8.230 nan 0.000 0.432 212 K N -0.983 119.374 120.400 -0.071 0.000 2.097 212 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 212 K C 1.978 178.514 176.600 -0.108 0.000 1.049 212 K CA 1.170 57.398 56.287 -0.100 0.000 0.933 212 K CB -0.301 32.219 32.500 0.033 0.000 0.717 212 K HN 0.203 nan 8.250 nan 0.000 0.442 213 L N 1.163 122.351 121.223 -0.059 0.000 2.046 213 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 213 L C 2.096 178.914 176.870 -0.087 0.000 1.077 213 L CA 1.517 56.323 54.840 -0.057 0.000 0.747 213 L CB -0.592 41.447 42.059 -0.033 0.000 0.896 213 L HN 0.174 nan 8.230 nan 0.000 0.432 214 I N -1.080 119.445 120.570 -0.074 0.000 2.226 214 I HA -0.322 3.848 4.170 -0.001 0.000 0.245 214 I C 2.371 178.448 176.117 -0.068 0.000 1.100 214 I CA 1.202 62.477 61.300 -0.041 0.000 1.374 214 I CB -0.167 37.832 38.000 -0.001 0.000 1.057 214 I HN 0.160 nan 8.210 nan 0.000 0.413 215 I N 0.352 120.825 120.570 -0.163 0.000 2.226 215 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 215 I C 2.363 178.294 176.117 -0.310 0.000 1.100 215 I CA 1.455 62.588 61.300 -0.278 0.000 1.374 215 I CB -0.266 37.370 38.000 -0.607 0.000 1.057 215 I HN 0.206 nan 8.210 nan 0.000 0.413 216 L N 0.439 121.513 121.223 -0.249 0.000 2.275 216 L HA -0.173 4.167 4.340 -0.001 0.000 0.215 216 L C 2.366 179.107 176.870 -0.214 0.000 1.119 216 L CA 1.093 55.847 54.840 -0.143 0.000 0.790 216 L CB -0.435 41.596 42.059 -0.046 0.000 0.919 216 L HN 0.186 nan 8.230 nan 0.000 0.443 217 K N -1.009 119.201 120.400 -0.317 0.000 2.281 217 K HA -0.149 4.170 4.320 -0.001 0.000 0.203 217 K C 1.559 177.671 176.600 -0.813 0.000 1.046 217 K CA 0.956 56.920 56.287 -0.539 0.000 0.938 217 K CB -0.012 32.092 32.500 -0.660 0.000 0.737 217 K HN 0.512 nan 8.250 nan 0.000 0.458 218 H N -1.500 117.246 119.070 -0.539 0.000 2.657 218 H HA 0.247 4.802 4.556 -0.001 0.000 0.262 218 H C 0.228 175.327 175.328 -0.383 0.000 0.965 218 H CA 0.164 55.787 56.048 -0.709 0.000 1.184 218 H CB 0.878 29.579 29.762 -1.768 0.000 1.443 218 H HN -0.053 nan 8.280 nan 0.000 0.462 219 L N 3.266 124.400 121.223 -0.150 0.000 2.385 219 L HA 0.392 4.731 4.340 -0.001 0.000 0.273 219 L C -2.600 174.338 176.870 0.113 0.000 0.990 219 L CA -2.043 52.819 54.840 0.036 0.000 0.821 219 L CB 2.824 44.978 42.059 0.157 0.000 1.279 219 L HN -0.093 nan 8.230 nan 0.000 0.412 220 P HA 0.098 nan 4.420 nan 0.000 0.279 220 P C -0.423 176.978 177.300 0.169 0.000 1.252 220 P CA -0.350 62.825 63.100 0.125 0.000 0.811 220 P CB 1.869 33.598 31.700 0.047 0.000 1.035 221 V N 3.409 123.385 119.914 0.102 0.000 2.673 221 V HA -0.010 4.109 4.120 -0.001 0.000 0.303 221 V C 0.520 176.541 176.094 -0.123 0.000 1.046 221 V CA 0.045 62.251 62.300 -0.157 0.000 1.126 221 V CB -0.074 31.626 31.823 -0.205 0.000 0.934 221 V HN 0.416 nan 8.190 nan 0.000 0.487 232 R N 0.019 120.548 120.500 0.048 0.000 2.193 232 R HA -0.036 4.304 4.340 -0.001 0.000 0.229 232 R C 1.812 178.154 176.300 0.071 0.000 1.110 232 R CA 2.469 58.600 56.100 0.052 0.000 0.988 232 R CB -0.924 29.411 30.300 0.058 0.000 0.871 232 R HN 0.711 nan 8.270 nan 0.000 0.458 233 E N 0.606 120.859 120.200 0.089 0.000 2.347 233 E HA -0.096 4.254 4.350 -0.001 0.000 0.196 233 E C 1.089 177.758 176.600 0.114 0.000 1.008 233 E CA 0.690 57.165 56.400 0.125 0.000 0.852 233 E CB 0.108 29.892 29.700 0.139 0.000 0.783 233 E HN 0.538 nan 8.360 nan 0.000 0.505 234 D N 0.330 120.779 120.400 0.081 0.000 2.221 234 D HA -0.129 4.510 4.640 -0.001 0.000 0.204 234 D C 1.966 178.295 176.300 0.047 0.000 0.982 234 D CA 1.346 55.388 54.000 0.071 0.000 0.857 234 D CB -0.189 40.638 40.800 0.045 0.000 0.934 234 D HN 0.170 nan 8.370 nan 0.000 0.475 235 S N -0.469 115.241 115.700 0.016 0.000 2.603 235 S HA 0.269 4.738 4.470 -0.001 0.000 0.220 235 S C 0.990 175.523 174.600 -0.112 0.000 0.967 235 S CA -0.164 58.013 58.200 -0.038 0.000 0.920 235 S CB 0.044 63.214 63.200 -0.051 0.000 0.773 235 S HN 0.197 nan 8.310 nan 0.000 0.529 236 A N 1.616 124.395 122.820 -0.068 0.000 2.425 236 A HA 0.643 4.962 4.320 -0.001 0.000 0.249 236 A C -0.057 177.299 177.584 -0.381 0.000 1.084 236 A CA -0.303 51.619 52.037 -0.193 0.000 0.781 236 A CB -0.063 19.027 19.000 0.150 0.000 1.019 236 A HN 0.582 nan 8.150 nan 0.000 0.490 237 I N 1.763 121.878 120.570 -0.757 0.000 2.478 237 I HA 0.335 4.504 4.170 -0.001 0.000 0.287 237 I C -0.554 175.056 176.117 -0.845 0.000 1.042 237 I CA -0.173 60.594 61.300 -0.887 0.000 1.067 237 I CB 2.479 39.818 38.000 -1.103 0.000 1.233 237 I HN 0.574 nan 8.210 nan 0.000 0.431 238 T N 3.628 117.658 114.554 -0.874 0.000 2.861 238 T HA 0.538 4.887 4.350 -0.001 0.000 0.287 238 T C -0.540 173.804 174.700 -0.593 0.000 1.003 238 T CA -0.684 60.976 62.100 -0.733 0.000 0.977 238 T CB 1.864 69.967 68.868 -1.276 0.000 0.996 238 T HN 0.469 nan 8.240 nan 0.000 0.448 239 S N 2.594 118.150 115.700 -0.239 0.000 2.557 239 S HA 0.574 5.044 4.470 -0.001 0.000 0.291 239 S C -0.731 173.871 174.600 0.004 0.000 1.116 239 S CA -0.841 57.279 58.200 -0.133 0.000 0.992 239 S CB 0.973 64.052 63.200 -0.201 0.000 1.028 239 S HN 0.521 nan 8.310 nan 0.000 0.484 240 I N 3.303 123.943 120.570 0.117 0.000 2.328 240 I HA 0.307 4.476 4.170 -0.001 0.000 0.287 240 I C -0.857 175.355 176.117 0.159 0.000 1.012 240 I CA -0.582 60.842 61.300 0.207 0.000 1.195 240 I CB 0.008 38.247 38.000 0.398 0.000 1.350 240 I HN 0.633 nan 8.210 nan 0.000 0.464 241 Y N 5.743 126.134 120.300 0.153 0.000 2.304 241 Y HA 0.364 4.913 4.550 -0.001 0.000 0.328 241 Y C 0.106 176.066 175.900 0.100 0.000 1.123 241 Y CA 0.065 58.225 58.100 0.099 0.000 1.218 241 Y CB 1.075 39.500 38.460 -0.059 0.000 1.207 241 Y HN 0.335 nan 8.280 nan 0.000 0.495 242 F N 2.069 122.090 119.950 0.118 0.000 2.425 242 F HA 0.389 4.915 4.527 -0.001 0.000 0.331 242 F C 0.158 176.064 175.800 0.177 0.000 1.085 242 F CA -0.236 57.848 58.000 0.141 0.000 1.028 242 F CB 1.391 40.455 39.000 0.108 0.000 1.177 242 F HN 0.510 nan 8.300 nan 0.000 0.487 243 D N 0.371 120.977 120.400 0.343 0.000 2.768 243 D HA 0.229 4.868 4.640 -0.001 0.000 0.327 243 D C -1.526 174.968 176.300 0.323 0.000 1.302 243 D CA -0.404 53.818 54.000 0.370 0.000 0.897 243 D CB 1.527 42.617 40.800 0.483 0.000 1.420 243 D HN 0.484 nan 8.370 nan 0.000 0.494 244 N N -0.689 118.182 118.700 0.285 0.000 2.815 244 N HA 0.253 4.992 4.740 -0.001 0.000 0.315 244 N C 0.626 176.221 175.510 0.142 0.000 1.320 244 N CA -0.332 52.857 53.050 0.232 0.000 0.846 244 N CB 0.396 38.973 38.487 0.149 0.000 1.344 244 N HN 0.209 nan 8.380 nan 0.000 0.593 245 E N -0.542 119.661 120.200 0.005 0.000 2.153 245 E HA -0.099 4.250 4.350 -0.001 0.000 0.194 245 E C 0.197 176.626 176.600 -0.286 0.000 0.988 245 E CA 0.997 57.190 56.400 -0.344 0.000 0.811 245 E CB -0.248 29.335 29.700 -0.196 0.000 0.746 245 E HN 0.483 nan 8.360 nan 0.000 0.466 246 N N 0.273 118.932 118.700 -0.069 0.000 2.461 246 N HA 0.028 4.767 4.740 -0.001 0.000 0.188 246 N C 0.513 176.107 175.510 0.140 0.000 1.134 246 N CA 0.061 53.122 53.050 0.018 0.000 0.878 246 N CB 0.155 38.674 38.487 0.054 0.000 0.972 246 N HN 0.127 nan 8.380 nan 0.000 0.456 247 L N 0.551 121.830 121.223 0.093 0.000 3.678 247 L HA -0.269 4.070 4.340 -0.001 0.000 0.425 247 L C 0.396 177.457 176.870 0.317 0.000 1.240 247 L CA -0.101 54.830 54.840 0.152 0.000 0.876 247 L CB -1.084 40.929 42.059 -0.076 0.000 1.766 247 L HN 0.066 nan 8.230 nan 0.000 0.917 248 D N 0.225 120.805 120.400 0.299 0.000 2.123 248 D HA -0.152 4.487 4.640 -0.001 0.000 0.196 248 D C 2.020 178.514 176.300 0.324 0.000 0.992 248 D CA 1.522 55.707 54.000 0.308 0.000 0.833 248 D CB 0.078 41.004 40.800 0.210 0.000 0.954 248 D HN 0.542 nan 8.370 nan 0.000 0.455 249 L N -0.370 121.064 121.223 0.351 0.000 2.056 249 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 249 L C 2.474 179.618 176.870 0.457 0.000 1.078 249 L CA 0.836 55.918 54.840 0.403 0.000 0.749 249 L CB -0.593 41.735 42.059 0.448 0.000 0.901 249 L HN 0.075 nan 8.230 nan 0.000 0.433 250 Y N 0.302 120.757 120.300 0.258 0.000 2.081 250 Y HA -0.355 4.194 4.550 -0.001 0.000 0.280 250 Y C 2.518 178.320 175.900 -0.163 0.000 1.163 250 Y CA 1.800 59.780 58.100 -0.200 0.000 1.135 250 Y CB -0.583 37.563 38.460 -0.525 0.000 0.970 250 Y HN 0.013 nan 8.280 nan 0.000 0.498 251 Y N 0.075 120.395 120.300 0.033 0.000 2.242 251 Y HA -0.036 4.513 4.550 -0.001 0.000 0.291 251 Y C 2.722 178.571 175.900 -0.085 0.000 1.137 251 Y CA 1.251 59.298 58.100 -0.088 0.000 1.181 251 Y CB -1.086 37.415 38.460 0.069 0.000 0.989 251 Y HN 0.239 nan 8.280 nan 0.000 0.527 252 G N -0.242 108.656 108.800 0.164 0.000 2.422 252 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.218 252 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.218 252 G C 1.882 176.804 174.900 0.036 0.000 1.146 252 G CA 0.607 45.778 45.100 0.117 0.000 0.769 252 G HN 0.156 nan 8.290 nan 0.000 0.547 253 R N -0.403 120.104 120.500 0.012 0.000 2.075 253 R HA 0.131 4.470 4.340 -0.001 0.000 0.226 253 R C 2.454 178.646 176.300 -0.180 0.000 1.114 253 R CA 0.447 56.521 56.100 -0.043 0.000 0.972 253 R CB -1.183 29.165 30.300 0.080 0.000 0.869 253 R HN 0.416 nan 8.270 nan 0.000 0.437 254 L N 1.552 122.592 121.223 -0.305 0.000 2.042 254 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 254 L C 1.982 178.742 176.870 -0.183 0.000 1.076 254 L CA 1.844 56.480 54.840 -0.341 0.000 0.749 254 L CB -0.182 41.553 42.059 -0.539 0.000 0.893 254 L HN 0.004 nan 8.230 nan 0.000 0.432 255 R N -0.314 120.118 120.500 -0.113 0.000 2.299 255 R HA 0.048 4.387 4.340 -0.001 0.000 0.197 255 R C 0.176 176.428 176.300 -0.081 0.000 0.971 255 R CA 0.143 56.209 56.100 -0.057 0.000 1.030 255 R CB -0.061 30.240 30.300 0.003 0.000 0.932 255 R HN 0.261 nan 8.270 nan 0.000 0.477 256 K N 1.822 122.121 120.400 -0.168 0.000 3.077 256 K HA -0.138 4.181 4.320 -0.001 0.000 0.264 256 K C -0.999 175.540 176.600 -0.101 0.000 1.008 256 K CA 0.600 56.675 56.287 -0.354 0.000 0.740 256 K CB -1.111 31.117 32.500 -0.453 0.000 1.273 256 K HN 0.257 nan 8.250 nan 0.000 0.477 257 D N 1.853 122.268 120.400 0.026 0.000 2.472 257 D HA -0.038 4.601 4.640 -0.001 0.000 0.237 257 D C 0.720 177.163 176.300 0.238 0.000 1.141 257 D CA 0.321 54.401 54.000 0.133 0.000 0.875 257 D CB 0.641 41.512 40.800 0.119 0.000 1.192 257 D HN 0.191 nan 8.370 nan 0.000 0.450 258 E N 0.402 120.746 120.200 0.240 0.000 2.480 258 E HA 0.224 4.573 4.350 -0.001 0.000 0.258 258 E C 1.071 177.746 176.600 0.125 0.000 0.984 258 E CA 0.676 57.174 56.400 0.164 0.000 0.930 258 E CB -0.048 29.753 29.700 0.169 0.000 0.936 258 E HN 0.602 nan 8.360 nan 0.000 0.466 259 G N 2.702 111.546 108.800 0.075 0.000 2.176 259 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.253 259 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.253 259 G C 0.421 175.392 174.900 0.119 0.000 0.979 259 G CA 0.151 45.294 45.100 0.073 0.000 0.641 259 G HN 1.123 nan 8.290 nan 0.000 0.530 260 A N 0.357 123.274 122.820 0.162 0.000 2.545 260 A HA 0.510 4.830 4.320 -0.001 0.000 0.253 260 A C 0.501 178.172 177.584 0.146 0.000 1.074 260 A CA 0.765 52.895 52.037 0.156 0.000 0.760 260 A CB 0.118 19.198 19.000 0.133 0.000 1.005 260 A HN 0.562 nan 8.150 nan 0.000 0.506 261 E N 0.810 121.101 120.200 0.152 0.000 2.242 261 E HA 0.577 4.926 4.350 -0.001 0.000 0.275 261 E C -0.178 176.487 176.600 0.110 0.000 1.002 261 E CA -0.429 56.029 56.400 0.097 0.000 0.841 261 E CB 1.801 31.587 29.700 0.143 0.000 1.109 261 E HN 0.775 nan 8.360 nan 0.000 0.394 262 A N 2.660 125.471 122.820 -0.016 0.000 2.355 262 A HA 0.551 4.870 4.320 -0.001 0.000 0.317 262 A C -1.431 176.040 177.584 -0.188 0.000 1.094 262 A CA -0.630 51.398 52.037 -0.014 0.000 0.764 262 A CB 0.646 19.671 19.000 0.042 0.000 1.230 262 A HN 0.672 nan 8.150 nan 0.000 0.448 263 H N 1.025 120.084 119.070 -0.018 0.000 2.547 263 H HA 0.662 5.217 4.556 -0.001 0.000 0.342 263 H C 0.055 175.346 175.328 -0.061 0.000 1.048 263 H CA -0.316 55.721 56.048 -0.020 0.000 1.204 263 H CB 1.349 31.113 29.762 0.004 0.000 1.493 263 H HN 0.781 nan 8.280 nan 0.000 0.511 264 R N 2.456 122.915 120.500 -0.069 0.000 2.668 264 R HA 0.550 4.889 4.340 -0.001 0.000 0.272 264 R C -2.026 174.229 176.300 -0.075 0.000 1.019 264 R CA -1.123 54.869 56.100 -0.179 0.000 0.894 264 R CB 1.252 31.107 30.300 -0.741 0.000 1.228 264 R HN 0.258 nan 8.270 nan 0.000 0.460 265 L N 2.521 123.788 121.223 0.073 0.000 2.287 265 L HA 0.542 4.881 4.340 -0.001 0.000 0.287 265 L C -0.036 176.965 176.870 0.218 0.000 1.022 265 L CA -0.276 54.626 54.840 0.104 0.000 0.814 265 L CB 1.455 43.609 42.059 0.159 0.000 1.217 265 L HN 0.672 nan 8.230 nan 0.000 0.420 266 R N 3.104 123.698 120.500 0.157 0.000 2.670 266 R HA 0.688 5.027 4.340 -0.001 0.000 0.289 266 R C -1.723 174.761 176.300 0.306 0.000 0.965 266 R CA -0.680 55.480 56.100 0.100 0.000 0.899 266 R CB 1.621 31.862 30.300 -0.098 0.000 1.173 266 R HN 0.663 nan 8.270 nan 0.000 0.456 267 W N 2.953 124.260 121.300 0.011 0.000 3.033 267 W HA 0.503 5.162 4.660 -0.001 0.000 0.336 267 W C -2.091 174.358 176.519 -0.116 0.000 1.173 267 W CA -1.197 56.198 57.345 0.083 0.000 1.185 267 W CB 0.703 30.269 29.460 0.177 0.000 1.425 267 W HN 0.342 nan 8.180 nan 0.000 0.536 268 Y N 2.954 123.410 120.300 0.261 0.000 2.341 268 Y HA 0.632 5.182 4.550 -0.001 0.000 0.337 268 Y C 1.073 177.095 175.900 0.203 0.000 1.014 268 Y CA 0.417 58.563 58.100 0.078 0.000 1.111 268 Y CB 1.702 40.214 38.460 0.088 0.000 1.194 268 Y HN 1.138 nan 8.280 nan 0.000 0.462 269 G N 1.148 110.083 108.800 0.224 0.000 2.587 269 G HA2 0.056 4.015 3.960 -0.001 0.000 0.212 269 G HA3 0.056 4.015 3.960 -0.001 0.000 0.212 269 G C 0.182 175.311 174.900 0.381 0.000 1.327 269 G CA -0.629 44.626 45.100 0.259 0.000 0.898 269 G HN 1.047 nan 8.290 nan 0.000 0.551 270 G N -1.921 107.072 108.800 0.322 0.000 2.553 270 G HA2 0.532 4.491 3.960 -0.001 0.000 0.278 270 G HA3 0.532 4.491 3.960 -0.001 0.000 0.278 270 G C 1.252 176.344 174.900 0.320 0.000 1.349 270 G CA 0.307 45.601 45.100 0.323 0.000 1.037 270 G HN 0.628 nan 8.290 nan 0.000 0.508 271 M N 0.721 120.434 119.600 0.189 0.000 2.619 271 M HA 0.016 4.496 4.480 -0.001 0.000 0.251 271 M C 2.366 178.646 176.300 -0.033 0.000 1.106 271 M CA 0.710 56.029 55.300 0.032 0.000 1.086 271 M CB -0.663 31.947 32.600 0.016 0.000 1.465 271 M HN 0.563 nan 8.290 nan 0.000 0.506 272 S N -1.588 114.128 115.700 0.026 0.000 2.593 272 S HA 0.052 4.521 4.470 -0.001 0.000 0.217 272 S C 0.807 175.411 174.600 0.008 0.000 0.966 272 S CA -0.256 57.947 58.200 0.005 0.000 0.914 272 S CB -0.550 62.664 63.200 0.024 0.000 0.776 272 S HN 0.316 nan 8.310 nan 0.000 0.523 273 T N 2.943 117.520 114.554 0.038 0.000 2.853 273 T HA 0.144 4.493 4.350 -0.001 0.000 0.298 273 T C 0.422 175.108 174.700 -0.023 0.000 0.978 273 T CA 0.273 62.416 62.100 0.072 0.000 1.152 273 T CB 1.107 70.124 68.868 0.248 0.000 0.914 273 T HN 0.371 nan 8.240 nan 0.000 0.539 274 D N 1.888 122.275 120.400 -0.021 0.000 2.392 274 D HA 0.038 4.678 4.640 -0.001 0.000 0.206 274 D C 0.334 176.572 176.300 -0.102 0.000 1.046 274 D CA 0.263 54.219 54.000 -0.072 0.000 0.865 274 D CB 0.485 41.243 40.800 -0.070 0.000 0.969 274 D HN 0.434 nan 8.370 nan 0.000 0.509 275 T N 2.098 116.602 114.554 -0.083 0.000 2.729 275 T HA 0.278 4.628 4.350 -0.001 0.000 0.296 275 T C -0.027 174.533 174.700 -0.233 0.000 0.928 275 T CA -0.328 61.646 62.100 -0.210 0.000 1.045 275 T CB 0.755 69.483 68.868 -0.235 0.000 0.902 275 T HN -0.013 nan 8.240 nan 0.000 0.500 276 I N 3.924 124.285 120.570 -0.348 0.000 2.377 276 I HA 0.396 4.565 4.170 -0.001 0.000 0.293 276 I C -0.321 175.510 176.117 -0.478 0.000 0.987 276 I CA -1.197 59.931 61.300 -0.286 0.000 1.185 276 I CB 0.982 38.731 38.000 -0.419 0.000 1.341 276 I HN 0.511 nan 8.210 nan 0.000 0.455 277 F N 5.027 124.922 119.950 -0.092 0.000 2.405 277 F HA 0.335 4.861 4.527 -0.001 0.000 0.355 277 F C 0.480 176.099 175.800 -0.301 0.000 1.121 277 F CA -0.666 57.230 58.000 -0.174 0.000 1.112 277 F CB 1.334 40.324 39.000 -0.016 0.000 1.126 277 F HN 0.050 nan 8.300 nan 0.000 0.481 278 V N 4.363 124.023 119.914 -0.423 0.000 2.368 278 V HA 0.262 4.381 4.120 -0.001 0.000 0.266 278 V C -0.163 175.779 176.094 -0.253 0.000 1.045 278 V CA -0.600 61.403 62.300 -0.495 0.000 0.899 278 V CB 0.516 31.704 31.823 -1.060 0.000 1.006 278 V HN 0.699 nan 8.190 nan 0.000 0.470 279 E N 4.751 124.891 120.200 -0.101 0.000 2.238 279 E HA 0.685 5.034 4.350 -0.001 0.000 0.267 279 E C -0.672 175.890 176.600 -0.063 0.000 0.887 279 E CA -0.989 55.385 56.400 -0.043 0.000 0.769 279 E CB 3.033 32.706 29.700 -0.045 0.000 1.187 279 E HN 0.504 nan 8.360 nan 0.000 0.416 280 R N 2.069 122.529 120.500 -0.066 0.000 2.538 280 R HA 0.306 4.645 4.340 -0.001 0.000 0.292 280 R C -1.181 175.052 176.300 -0.112 0.000 1.008 280 R CA -0.606 55.378 56.100 -0.194 0.000 0.896 280 R CB 1.274 31.461 30.300 -0.189 0.000 1.187 280 R HN 0.398 nan 8.270 nan 0.000 0.440 281 K N 2.093 122.424 120.400 -0.116 0.000 2.164 281 K HA 0.384 4.703 4.320 -0.001 0.000 0.258 281 K C -0.974 175.610 176.600 -0.027 0.000 0.951 281 K CA -0.677 55.589 56.287 -0.035 0.000 0.844 281 K CB 2.297 34.806 32.500 0.015 0.000 1.099 281 K HN 0.443 nan 8.250 nan 0.000 0.435 282 T N 1.549 116.105 114.554 0.003 0.000 2.840 282 T HA 0.110 4.459 4.350 -0.001 0.000 0.287 282 T C -1.028 173.696 174.700 0.040 0.000 0.991 282 T CA -0.668 61.446 62.100 0.024 0.000 0.964 282 T CB 0.493 69.363 68.868 0.003 0.000 0.954 282 T HN 0.511 nan 8.240 nan 0.000 0.438 283 H N 3.465 122.530 119.070 -0.008 0.000 2.646 283 H HA 0.452 5.008 4.556 -0.001 0.000 0.325 283 H C -0.063 175.232 175.328 -0.056 0.000 1.075 283 H CA -0.174 55.860 56.048 -0.023 0.000 1.421 283 H CB 0.493 30.252 29.762 -0.005 0.000 1.461 283 H HN 0.219 nan 8.280 nan 0.000 0.525 284 R N 4.087 124.142 120.500 -0.740 0.000 2.562 284 R HA 0.233 4.573 4.340 -0.001 0.000 0.298 284 R C -0.346 175.419 176.300 -0.891 0.000 0.961 284 R CA -0.951 54.754 56.100 -0.658 0.000 0.881 284 R CB 1.507 31.568 30.300 -0.399 0.000 1.159 284 R HN 0.753 nan 8.270 nan 0.000 0.450 285 E N 1.558 121.341 120.200 -0.694 0.000 2.366 285 E HA 0.005 4.354 4.350 -0.001 0.000 0.266 285 E C 0.327 176.624 176.600 -0.505 0.000 1.051 285 E CA -0.139 55.959 56.400 -0.503 0.000 0.884 285 E CB 0.914 30.288 29.700 -0.543 0.000 1.006 285 E HN 0.353 nan 8.360 nan 0.000 0.417 286 D N 2.080 122.350 120.400 -0.217 0.000 2.190 286 D HA -0.193 4.446 4.640 -0.001 0.000 0.200 286 D C 1.799 178.050 176.300 -0.082 0.000 0.992 286 D CA 1.003 54.935 54.000 -0.114 0.000 0.854 286 D CB -0.125 40.678 40.800 0.005 0.000 0.936 286 D HN 0.669 nan 8.370 nan 0.000 0.462 287 W N 1.585 122.882 121.300 -0.005 0.000 2.468 287 W HA -0.112 4.547 4.660 -0.001 0.000 0.262 287 W C 1.349 177.864 176.519 -0.008 0.000 1.241 287 W CA 1.409 58.753 57.345 -0.002 0.000 1.232 287 W CB -1.407 28.057 29.460 0.007 0.000 1.124 287 W HN -0.018 nan 8.180 nan 0.000 0.597 288 T N -2.007 112.242 114.554 -0.509 0.000 2.995 288 T HA 0.192 4.541 4.350 -0.001 0.000 0.269 288 T C 1.919 176.533 174.700 -0.144 0.000 1.091 288 T CA 1.422 63.263 62.100 -0.432 0.000 1.128 288 T CB -0.755 67.713 68.868 -0.666 0.000 0.891 288 T HN 0.514 nan 8.240 nan 0.000 0.492 289 G N 1.116 109.846 108.800 -0.117 0.000 2.184 289 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.264 289 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.264 289 G C -0.219 174.626 174.900 -0.092 0.000 0.975 289 G CA 0.296 45.357 45.100 -0.064 0.000 0.642 289 G HN 0.698 nan 8.290 nan 0.000 0.536 290 E N 0.146 120.256 120.200 -0.150 0.000 2.212 290 E HA 0.594 4.943 4.350 -0.001 0.000 0.270 290 E C -0.002 176.505 176.600 -0.156 0.000 0.956 290 E CA -0.863 55.454 56.400 -0.139 0.000 0.825 290 E CB 1.367 30.975 29.700 -0.153 0.000 1.167 290 E HN 0.258 nan 8.360 nan 0.000 0.400 291 K N 0.828 121.157 120.400 -0.118 0.000 2.098 291 K HA 0.339 4.658 4.320 -0.001 0.000 0.261 291 K C -0.219 176.304 176.600 -0.128 0.000 0.987 291 K CA -0.541 55.679 56.287 -0.113 0.000 0.916 291 K CB 1.295 33.753 32.500 -0.070 0.000 1.039 291 K HN 0.353 nan 8.250 nan 0.000 0.455 292 S N 0.812 116.432 115.700 -0.134 0.000 2.573 292 S HA 0.133 4.602 4.470 -0.001 0.000 0.277 292 S C -0.045 174.521 174.600 -0.056 0.000 1.346 292 S CA -0.814 57.319 58.200 -0.111 0.000 1.034 292 S CB 0.489 63.650 63.200 -0.064 0.000 0.879 292 S HN 0.428 nan 8.310 nan 0.000 0.528 293 V N -0.039 119.852 119.914 -0.037 0.000 2.876 293 V HA 0.764 4.883 4.120 -0.001 0.000 0.312 293 V C -0.703 175.387 176.094 -0.006 0.000 1.085 293 V CA -1.060 61.227 62.300 -0.021 0.000 0.945 293 V CB 1.777 33.585 31.823 -0.024 0.000 1.017 293 V HN 0.790 nan 8.190 nan 0.000 0.428 294 K N 1.887 122.286 120.400 -0.001 0.000 2.324 294 K HA 0.913 5.232 4.320 -0.001 0.000 0.253 294 K C -0.794 175.813 176.600 0.011 0.000 0.932 294 K CA -0.165 56.124 56.287 0.003 0.000 0.799 294 K CB 2.059 34.563 32.500 0.006 0.000 1.154 294 K HN 1.410 nan 8.250 nan 0.000 0.425 295 A N 3.341 126.173 122.820 0.021 0.000 2.572 295 A HA 0.776 5.095 4.320 -0.001 0.000 0.295 295 A C -1.576 176.057 177.584 0.082 0.000 1.072 295 A CA -0.976 51.093 52.037 0.054 0.000 0.691 295 A CB 1.419 20.459 19.000 0.066 0.000 1.291 295 A HN 0.924 nan 8.150 nan 0.000 0.404 296 R N -0.304 120.275 120.500 0.132 0.000 2.710 296 R HA 0.832 5.172 4.340 -0.001 0.000 0.270 296 R C -1.631 174.857 176.300 0.314 0.000 1.021 296 R CA -0.690 55.508 56.100 0.165 0.000 0.889 296 R CB 1.230 31.596 30.300 0.110 0.000 1.243 296 R HN 1.329 nan 8.270 nan 0.000 0.464 297 F N -0.805 119.241 119.950 0.160 0.000 2.613 297 F HA 0.883 5.409 4.527 -0.001 0.000 0.310 297 F C -1.350 174.485 175.800 0.059 0.000 1.085 297 F CA -1.174 56.917 58.000 0.152 0.000 0.945 297 F CB 1.706 40.807 39.000 0.167 0.000 1.298 297 F HN 0.802 nan 8.300 nan 0.000 0.455 298 A N 3.435 126.296 122.820 0.068 0.000 2.310 298 A HA 0.784 5.104 4.320 -0.001 0.000 0.299 298 A C -1.228 176.213 177.584 -0.239 0.000 1.147 298 A CA -0.690 51.162 52.037 -0.308 0.000 0.818 298 A CB 0.821 19.629 19.000 -0.320 0.000 1.096 298 A HN 0.906 nan 8.150 nan 0.000 0.495 299 L N 1.792 122.783 121.223 -0.388 0.000 2.422 299 L HA 0.372 4.712 4.340 -0.001 0.000 0.264 299 L C -0.286 176.428 176.870 -0.259 0.000 0.984 299 L CA -0.766 53.910 54.840 -0.275 0.000 0.819 299 L CB 2.397 44.237 42.059 -0.364 0.000 1.330 299 L HN 0.801 nan 8.230 nan 0.000 0.410 300 K N 2.056 122.369 120.400 -0.145 0.000 2.382 300 K HA -0.013 4.306 4.320 -0.001 0.000 0.275 300 K C 0.822 177.272 176.600 -0.250 0.000 1.009 300 K CA -0.199 55.980 56.287 -0.180 0.000 0.970 300 K CB 0.983 33.386 32.500 -0.161 0.000 0.934 300 K HN 0.509 nan 8.250 nan 0.000 0.479 301 E N 3.783 123.849 120.200 -0.224 0.000 2.085 301 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 301 E C 1.672 178.166 176.600 -0.177 0.000 0.994 301 E CA 1.596 57.890 56.400 -0.177 0.000 0.801 301 E CB 0.139 29.803 29.700 -0.060 0.000 0.743 301 E HN 0.612 nan 8.360 nan 0.000 0.453 302 R N -0.641 119.698 120.500 -0.268 0.000 2.293 302 R HA -0.105 4.234 4.340 -0.001 0.000 0.219 302 R C 1.424 177.485 176.300 -0.399 0.000 1.091 302 R CA 1.395 57.307 56.100 -0.313 0.000 1.004 302 R CB -0.447 29.625 30.300 -0.380 0.000 0.865 302 R HN 0.214 nan 8.270 nan 0.000 0.469 303 H N -0.169 118.723 119.070 -0.295 0.000 2.575 303 H HA 0.168 4.724 4.556 -0.001 0.000 0.267 303 H C 1.961 177.145 175.328 -0.239 0.000 0.966 303 H CA 0.256 56.039 56.048 -0.443 0.000 1.165 303 H CB 0.511 29.778 29.762 -0.825 0.000 1.433 303 H HN 0.017 nan 8.280 nan 0.000 0.544 304 V N 1.646 121.466 119.914 -0.157 0.000 2.261 304 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 304 V C 2.128 178.214 176.094 -0.012 0.000 1.047 304 V CA 1.756 63.922 62.300 -0.224 0.000 1.015 304 V CB -0.242 31.101 31.823 -0.800 0.000 0.642 304 V HN 0.421 nan 8.190 nan 0.000 0.446 305 N N 0.377 119.112 118.700 0.059 0.000 2.104 305 N HA -0.178 4.562 4.740 -0.001 0.000 0.190 305 N C 1.563 177.144 175.510 0.118 0.000 1.024 305 N CA 1.782 54.920 53.050 0.147 0.000 0.853 305 N CB -0.542 38.050 38.487 0.174 0.000 1.008 305 N HN 0.497 nan 8.380 nan 0.000 0.424 306 D N 0.072 120.540 120.400 0.113 0.000 2.117 306 D HA -0.116 4.523 4.640 -0.001 0.000 0.198 306 D C 1.762 178.174 176.300 0.187 0.000 0.982 306 D CA 0.418 54.501 54.000 0.138 0.000 0.828 306 D CB -0.452 40.436 40.800 0.146 0.000 0.967 306 D HN 0.225 nan 8.370 nan 0.000 0.464 307 F N 1.517 121.535 119.950 0.114 0.000 2.102 307 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 307 F C 2.037 177.883 175.800 0.076 0.000 1.105 307 F CA 1.143 59.232 58.000 0.147 0.000 1.239 307 F CB -0.359 38.734 39.000 0.156 0.000 0.991 307 F HN -0.130 nan 8.300 nan 0.000 0.474 308 L N -0.019 121.151 121.223 -0.089 0.000 2.275 308 L HA -0.154 4.185 4.340 -0.001 0.000 0.215 308 L C 2.263 179.017 176.870 -0.193 0.000 1.119 308 L CA 1.292 55.999 54.840 -0.222 0.000 0.790 308 L CB -0.564 41.483 42.059 -0.020 0.000 0.919 308 L HN 0.116 nan 8.230 nan 0.000 0.443 309 K N -0.416 119.927 120.400 -0.095 0.000 2.379 309 K HA 0.083 4.403 4.320 -0.001 0.000 0.194 309 K C 1.244 177.801 176.600 -0.072 0.000 1.031 309 K CA 0.623 56.881 56.287 -0.048 0.000 1.037 309 K CB 0.385 32.894 32.500 0.016 0.000 0.824 309 K HN 0.285 nan 8.250 nan 0.000 0.516 310 G N 1.497 110.221 108.800 -0.127 0.000 2.176 310 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.253 310 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.253 310 G C 0.738 175.631 174.900 -0.011 0.000 0.979 310 G CA 0.720 45.761 45.100 -0.099 0.000 0.641 310 G HN 0.368 nan 8.290 nan 0.000 0.530 311 K N -0.958 119.465 120.400 0.039 0.000 2.217 311 K HA 0.083 4.402 4.320 -0.001 0.000 0.202 311 K C 0.495 177.187 176.600 0.153 0.000 1.051 311 K CA 0.401 56.738 56.287 0.083 0.000 0.952 311 K CB 0.008 32.563 32.500 0.091 0.000 0.736 311 K HN 0.349 nan 8.250 nan 0.000 0.453 312 Y N 1.961 122.281 120.300 0.033 0.000 2.342 312 Y HA 0.151 4.701 4.550 -0.001 0.000 0.338 312 Y C -0.328 175.614 175.900 0.069 0.000 0.965 312 Y CA -1.012 57.113 58.100 0.041 0.000 1.159 312 Y CB 0.762 39.265 38.460 0.072 0.000 1.157 312 Y HN 0.038 nan 8.280 nan 0.000 0.486 313 T N 0.958 115.384 114.554 -0.214 0.000 2.874 313 T HA 0.234 4.583 4.350 -0.001 0.000 0.281 313 T C 1.214 175.834 174.700 -0.132 0.000 0.994 313 T CA -0.549 61.478 62.100 -0.120 0.000 1.015 313 T CB 1.200 69.999 68.868 -0.115 0.000 1.028 313 T HN 0.429 nan 8.240 nan 0.000 0.523 314 V N 1.341 121.263 119.914 0.015 0.000 2.282 314 V HA -0.187 3.932 4.120 -0.001 0.000 0.249 314 V C 2.528 178.639 176.094 0.028 0.000 1.057 314 V CA 2.268 64.617 62.300 0.082 0.000 1.032 314 V CB -0.879 31.027 31.823 0.138 0.000 0.645 314 V HN 0.889 nan 8.190 nan 0.000 0.447 315 D N -0.538 119.846 120.400 -0.026 0.000 2.123 315 D HA -0.195 4.444 4.640 -0.001 0.000 0.196 315 D C 2.359 178.578 176.300 -0.134 0.000 0.992 315 D CA 1.318 55.295 54.000 -0.038 0.000 0.833 315 D CB -0.255 40.515 40.800 -0.050 0.000 0.954 315 D HN 0.542 nan 8.370 nan 0.000 0.455 316 Q N -0.002 119.614 119.800 -0.308 0.000 2.084 316 Q HA -0.090 4.250 4.340 -0.001 0.000 0.202 316 Q C 2.377 178.028 176.000 -0.582 0.000 0.978 316 Q CA 0.755 56.245 55.803 -0.522 0.000 0.844 316 Q CB 0.036 28.213 28.738 -0.936 0.000 0.898 316 Q HN 0.158 nan 8.270 nan 0.000 0.426 317 V N 0.013 119.545 119.914 -0.636 0.000 2.332 317 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 317 V C 1.404 177.135 176.094 -0.606 0.000 1.055 317 V CA 1.769 63.713 62.300 -0.594 0.000 1.038 317 V CB -0.374 30.923 31.823 -0.876 0.000 0.651 317 V HN 0.312 nan 8.190 nan 0.000 0.450 318 F N -0.816 119.044 119.950 -0.149 0.000 2.653 318 F HA 0.456 4.982 4.527 -0.001 0.000 0.304 318 F C 1.941 177.694 175.800 -0.079 0.000 1.092 318 F CA 0.384 58.320 58.000 -0.106 0.000 1.279 318 F CB -0.277 38.648 39.000 -0.126 0.000 1.044 318 F HN 0.020 nan 8.300 nan 0.000 0.564 319 A N 0.860 123.690 122.820 0.017 0.000 1.851 319 A HA -0.257 4.063 4.320 -0.001 0.000 0.216 319 A C 2.290 179.888 177.584 0.023 0.000 1.195 319 A CA 2.011 54.052 52.037 0.007 0.000 0.622 319 A CB -0.560 18.418 19.000 -0.037 0.000 0.831 319 A HN 0.337 nan 8.150 nan 0.000 0.444 320 K N -0.509 119.902 120.400 0.018 0.000 2.057 320 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 320 K C 2.198 178.823 176.600 0.042 0.000 1.049 320 K CA 1.825 58.128 56.287 0.027 0.000 0.931 320 K CB -0.268 32.248 32.500 0.026 0.000 0.714 320 K HN 0.655 nan 8.250 nan 0.000 0.440 321 M N -0.498 119.143 119.600 0.067 0.000 2.319 321 M HA -0.093 4.387 4.480 -0.001 0.000 0.265 321 M C 1.657 177.995 176.300 0.064 0.000 1.068 321 M CA 1.308 56.657 55.300 0.082 0.000 1.118 321 M CB 0.018 32.702 32.600 0.139 0.000 1.395 321 M HN -0.032 nan 8.290 nan 0.000 0.435 322 R N 0.751 121.288 120.500 0.062 0.000 2.073 322 R HA 0.002 4.342 4.340 -0.001 0.000 0.229 322 R C 2.176 178.488 176.300 0.019 0.000 1.120 322 R CA 1.609 57.728 56.100 0.031 0.000 0.967 322 R CB -0.184 30.131 30.300 0.025 0.000 0.862 322 R HN 0.449 nan 8.270 nan 0.000 0.436 323 K N 0.745 121.158 120.400 0.021 0.000 2.063 323 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 323 K C 1.693 178.302 176.600 0.014 0.000 1.048 323 K CA 1.505 57.801 56.287 0.014 0.000 0.928 323 K CB 0.043 32.551 32.500 0.014 0.000 0.713 323 K HN 0.270 nan 8.250 nan 0.000 0.442 324 E N -0.352 119.860 120.200 0.020 0.000 2.481 324 E HA -0.005 4.345 4.350 -0.001 0.000 0.195 324 E C 0.953 177.563 176.600 0.016 0.000 1.047 324 E CA 0.324 56.735 56.400 0.018 0.000 0.867 324 E CB 0.145 29.858 29.700 0.023 0.000 0.858 324 E HN 0.447 nan 8.360 nan 0.000 0.513 325 G N 2.514 111.322 108.800 0.015 0.000 2.420 325 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.305 325 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.305 325 G C 0.839 175.744 174.900 0.009 0.000 0.971 325 G CA 1.254 46.359 45.100 0.009 0.000 0.843 325 G HN 0.299 nan 8.290 nan 0.000 0.512 326 K N -0.726 119.683 120.400 0.015 0.000 2.228 326 K HA 0.012 4.332 4.320 -0.001 0.000 0.202 326 K C 1.425 178.034 176.600 0.015 0.000 1.051 326 K CA 0.959 57.255 56.287 0.016 0.000 0.960 326 K CB 0.143 32.655 32.500 0.021 0.000 0.743 326 K HN 0.346 nan 8.250 nan 0.000 0.458 327 K N 1.911 122.321 120.400 0.016 0.000 2.201 327 K HA 0.159 4.478 4.320 -0.001 0.000 0.278 327 K C -2.689 173.909 176.600 -0.004 0.000 1.027 327 K CA -2.416 53.878 56.287 0.012 0.000 0.909 327 K CB 1.061 33.573 32.500 0.021 0.000 1.062 327 K HN -0.283 nan 8.250 nan 0.000 0.465 328 P HA -0.078 nan 4.420 nan 0.000 0.262 328 P C 0.448 177.729 177.300 -0.031 0.000 1.182 328 P CA 0.199 63.289 63.100 -0.017 0.000 0.761 328 P CB 0.510 32.201 31.700 -0.015 0.000 0.795 329 M N 3.689 123.269 119.600 -0.034 0.000 2.202 329 M HA -0.235 4.244 4.480 -0.001 0.000 0.262 329 M C 1.473 177.733 176.300 -0.067 0.000 1.063 329 M CA 2.338 57.608 55.300 -0.050 0.000 1.097 329 M CB -0.515 32.059 32.600 -0.042 0.000 1.382 329 M HN 0.423 nan 8.290 nan 0.000 0.413 330 N N -0.589 118.079 118.700 -0.054 0.000 2.223 330 N HA -0.201 4.538 4.740 -0.001 0.000 0.185 330 N C 1.310 176.776 175.510 -0.072 0.000 1.016 330 N CA 1.477 54.492 53.050 -0.059 0.000 0.863 330 N CB -0.349 38.113 38.487 -0.042 0.000 0.983 330 N HN 0.493 nan 8.380 nan 0.000 0.429 331 E N 0.542 120.703 120.200 -0.065 0.000 2.107 331 E HA -0.064 4.285 4.350 -0.001 0.000 0.191 331 E C 1.992 178.516 176.600 -0.127 0.000 0.982 331 E CA 0.900 57.258 56.400 -0.069 0.000 0.809 331 E CB -0.063 29.615 29.700 -0.037 0.000 0.756 331 E HN 0.512 nan 8.360 nan 0.000 0.459 332 I N 1.375 121.856 120.570 -0.149 0.000 2.226 332 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 332 I C 2.390 178.289 176.117 -0.363 0.000 1.100 332 I CA 0.875 62.014 61.300 -0.269 0.000 1.374 332 I CB -0.269 37.618 38.000 -0.189 0.000 1.057 332 I HN 0.034 nan 8.210 nan 0.000 0.413 333 E N 0.877 120.940 120.200 -0.228 0.000 2.085 333 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 333 E C 1.850 178.326 176.600 -0.207 0.000 0.994 333 E CA 1.101 57.380 56.400 -0.203 0.000 0.801 333 E CB -0.635 28.990 29.700 -0.125 0.000 0.743 333 E HN 0.513 nan 8.360 nan 0.000 0.453 334 N N 0.433 119.033 118.700 -0.168 0.000 2.120 334 N HA -0.167 4.572 4.740 -0.001 0.000 0.188 334 N C 1.753 177.165 175.510 -0.163 0.000 1.024 334 N CA 0.828 53.802 53.050 -0.126 0.000 0.852 334 N CB 0.038 38.476 38.487 -0.081 0.000 1.003 334 N HN 0.046 nan 8.380 nan 0.000 0.424 335 L N 1.888 122.950 121.223 -0.268 0.000 2.141 335 L HA -0.019 4.320 4.340 -0.001 0.000 0.209 335 L C 2.199 178.740 176.870 -0.548 0.000 1.094 335 L CA 1.299 55.931 54.840 -0.345 0.000 0.763 335 L CB -0.845 40.957 42.059 -0.428 0.000 0.908 335 L HN 0.193 nan 8.230 nan 0.000 0.437 336 E N -0.840 118.958 120.200 -0.669 0.000 2.072 336 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 336 E C 2.259 178.764 176.600 -0.159 0.000 0.985 336 E CA 1.035 57.163 56.400 -0.453 0.000 0.801 336 E CB -0.125 29.344 29.700 -0.386 0.000 0.750 336 E HN 0.477 nan 8.360 nan 0.000 0.452 337 A N 1.328 124.068 122.820 -0.135 0.000 1.902 337 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 337 A C 2.171 179.758 177.584 0.004 0.000 1.181 337 A CA 1.059 53.063 52.037 -0.054 0.000 0.623 337 A CB -0.545 18.423 19.000 -0.053 0.000 0.818 337 A HN 0.227 nan 8.150 nan 0.000 0.443 338 L N -0.131 121.093 121.223 0.003 0.000 1.994 338 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 338 L C 2.691 179.666 176.870 0.176 0.000 1.071 338 L CA 2.442 57.339 54.840 0.096 0.000 0.745 338 L CB -0.898 41.232 42.059 0.119 0.000 0.892 338 L HN 0.333 nan 8.230 nan 0.000 0.431 339 A N -1.455 121.413 122.820 0.079 0.000 1.908 339 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 339 A C 2.543 180.325 177.584 0.331 0.000 1.181 339 A CA 2.173 54.311 52.037 0.168 0.000 0.627 339 A CB -1.299 17.583 19.000 -0.197 0.000 0.818 339 A HN 0.578 nan 8.150 nan 0.000 0.445 340 S N -0.625 115.182 115.700 0.180 0.000 2.368 340 S HA -0.195 4.275 4.470 -0.001 0.000 0.225 340 S C 1.885 176.579 174.600 0.156 0.000 1.030 340 S CA 1.717 59.999 58.200 0.137 0.000 0.999 340 S CB -0.358 62.879 63.200 0.061 0.000 0.844 340 S HN 0.667 nan 8.310 nan 0.000 0.459 341 E N 0.173 120.470 120.200 0.162 0.000 2.152 341 E HA -0.024 4.325 4.350 -0.001 0.000 0.192 341 E C 1.983 178.734 176.600 0.251 0.000 0.983 341 E CA 1.110 57.623 56.400 0.189 0.000 0.818 341 E CB -0.142 29.650 29.700 0.153 0.000 0.758 341 E HN 0.566 nan 8.360 nan 0.000 0.467 342 I N 0.898 121.641 120.570 0.288 0.000 2.202 342 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 342 I C 2.673 178.850 176.117 0.100 0.000 1.091 342 I CA 1.095 62.566 61.300 0.286 0.000 1.368 342 I CB -0.194 38.082 38.000 0.459 0.000 1.058 342 I HN 0.111 nan 8.210 nan 0.000 0.410 343 Q N -0.071 119.771 119.800 0.070 0.000 2.096 343 Q HA -0.287 4.052 4.340 -0.001 0.000 0.204 343 Q C 2.245 178.210 176.000 -0.058 0.000 0.982 343 Q CA 2.089 57.788 55.803 -0.174 0.000 0.850 343 Q CB -0.203 28.378 28.738 -0.262 0.000 0.901 343 Q HN 0.496 nan 8.270 nan 0.000 0.422 344 Y N -0.103 120.165 120.300 -0.054 0.000 2.145 344 Y HA -0.221 4.328 4.550 -0.001 0.000 0.286 344 Y C 1.987 177.866 175.900 -0.035 0.000 1.145 344 Y CA 1.449 59.529 58.100 -0.034 0.000 1.148 344 Y CB -0.272 38.189 38.460 0.001 0.000 0.981 344 Y HN -0.100 nan 8.280 nan 0.000 0.507 345 V N 0.311 120.207 119.914 -0.031 0.000 2.515 345 V HA -0.332 3.787 4.120 -0.001 0.000 0.250 345 V C 2.421 178.391 176.094 -0.207 0.000 1.058 345 V CA 1.761 63.981 62.300 -0.133 0.000 1.064 345 V CB -0.631 31.162 31.823 -0.050 0.000 0.675 345 V HN 0.443 nan 8.190 nan 0.000 0.461 346 M N -0.813 118.661 119.600 -0.211 0.000 2.108 346 M HA -0.178 4.302 4.480 -0.001 0.000 0.261 346 M C 2.239 178.460 176.300 -0.132 0.000 1.066 346 M CA 1.931 57.129 55.300 -0.171 0.000 1.107 346 M CB -0.968 31.520 32.600 -0.187 0.000 1.356 346 M HN 0.426 nan 8.290 nan 0.000 0.406 347 L N 0.395 121.505 121.223 -0.189 0.000 2.068 347 L HA -0.085 4.255 4.340 -0.001 0.000 0.204 347 L C 2.365 179.106 176.870 -0.216 0.000 1.076 347 L CA 1.919 56.652 54.840 -0.178 0.000 0.753 347 L CB -0.800 41.148 42.059 -0.186 0.000 0.910 347 L HN 0.085 nan 8.230 nan 0.000 0.439 348 K N 0.175 120.342 120.400 -0.389 0.000 2.097 348 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 348 K C 1.793 178.295 176.600 -0.162 0.000 1.049 348 K CA 1.695 57.763 56.287 -0.366 0.000 0.933 348 K CB -0.096 32.014 32.500 -0.650 0.000 0.717 348 K HN 0.328 nan 8.250 nan 0.000 0.442 349 K N 0.584 120.912 120.400 -0.120 0.000 2.374 349 K HA 0.108 4.428 4.320 -0.001 0.000 0.196 349 K C -0.574 176.032 176.600 0.011 0.000 1.023 349 K CA 0.029 56.300 56.287 -0.025 0.000 1.103 349 K CB 0.339 32.844 32.500 0.009 0.000 0.848 349 K HN 0.080 nan 8.250 nan 0.000 0.528 350 K N 1.583 121.978 120.400 -0.009 0.000 3.257 350 K HA -0.179 4.140 4.320 -0.001 0.000 0.270 350 K C -0.468 176.187 176.600 0.093 0.000 0.984 350 K CA 0.304 56.610 56.287 0.033 0.000 0.739 350 K CB -1.827 30.696 32.500 0.038 0.000 1.351 350 K HN 0.242 nan 8.250 nan 0.000 0.463 351 L N 0.859 122.147 121.223 0.108 0.000 2.452 351 L HA 0.352 4.691 4.340 -0.001 0.000 0.267 351 L C 0.915 177.966 176.870 0.302 0.000 1.188 351 L CA -0.085 54.885 54.840 0.217 0.000 0.821 351 L CB 0.541 42.734 42.059 0.223 0.000 1.102 351 L HN 0.379 nan 8.230 nan 0.000 0.470 352 R N 1.231 121.903 120.500 0.287 0.000 2.752 352 R HA 0.607 4.946 4.340 -0.001 0.000 0.271 352 R C -3.025 173.019 176.300 -0.427 0.000 1.026 352 R CA -2.044 54.114 56.100 0.097 0.000 0.901 352 R CB 0.684 31.007 30.300 0.039 0.000 1.243 352 R HN 0.140 nan 8.270 nan 0.000 0.463 353 P HA 0.004 nan 4.420 nan 0.000 0.268 353 P C -0.342 176.691 177.300 -0.444 0.000 1.204 353 P CA -0.210 62.335 63.100 -0.925 0.000 0.768 353 P CB 0.983 32.338 31.700 -0.574 0.000 0.842 354 V N 3.008 122.762 119.914 -0.267 0.000 3.103 354 V HA 0.156 4.276 4.120 -0.001 0.000 0.229 354 V C 0.438 176.498 176.094 -0.057 0.000 1.304 354 V CA 0.410 62.621 62.300 -0.148 0.000 1.298 354 V CB 0.895 32.769 31.823 0.084 0.000 1.093 354 V HN 0.333 nan 8.190 nan 0.000 0.489 355 V N 1.075 121.042 119.914 0.087 0.000 2.808 355 V HA 0.579 4.699 4.120 -0.001 0.000 0.308 355 V C -0.936 175.287 176.094 0.216 0.000 1.099 355 V CA -0.701 61.673 62.300 0.124 0.000 0.920 355 V CB 2.160 34.077 31.823 0.157 0.000 1.014 355 V HN 0.467 nan 8.190 nan 0.000 0.425 356 R N 3.694 124.279 120.500 0.141 0.000 2.368 356 R HA 0.731 5.070 4.340 -0.001 0.000 0.302 356 R C -0.368 176.072 176.300 0.235 0.000 1.002 356 R CA -0.018 56.184 56.100 0.169 0.000 0.929 356 R CB 1.610 31.935 30.300 0.042 0.000 1.073 356 R HN 0.887 nan 8.270 nan 0.000 0.464 357 S N 3.970 119.851 115.700 0.301 0.000 2.509 357 S HA 0.555 5.024 4.470 -0.001 0.000 0.297 357 S C -0.795 173.978 174.600 0.288 0.000 1.118 357 S CA -0.754 57.635 58.200 0.315 0.000 1.074 357 S CB 1.276 64.705 63.200 0.381 0.000 1.038 357 S HN 0.540 nan 8.310 nan 0.000 0.498 358 F N 3.293 123.362 119.950 0.199 0.000 2.565 358 F HA 0.782 5.308 4.527 -0.001 0.000 0.313 358 F C -1.515 174.444 175.800 0.266 0.000 1.091 358 F CA -0.888 57.202 58.000 0.149 0.000 0.915 358 F CB 1.514 40.687 39.000 0.289 0.000 1.208 358 F HN 0.859 nan 8.300 nan 0.000 0.453 359 Y N 1.401 121.059 120.300 -1.070 0.000 2.689 359 Y HA 0.524 5.073 4.550 -0.001 0.000 0.333 359 Y C -2.016 173.262 175.900 -1.037 0.000 1.208 359 Y CA -1.765 55.783 58.100 -0.920 0.000 1.055 359 Y CB 0.842 39.081 38.460 -0.367 0.000 1.304 359 Y HN 0.592 nan 8.280 nan 0.000 0.455 360 N N 1.127 119.528 118.700 -0.498 0.000 2.400 360 N HA 0.494 5.233 4.740 -0.001 0.000 0.288 360 N C -1.460 174.005 175.510 -0.075 0.000 1.024 360 N CA -1.104 51.746 53.050 -0.334 0.000 0.894 360 N CB 1.504 39.865 38.487 -0.210 0.000 1.173 360 N HN 0.592 nan 8.380 nan 0.000 0.487 361 R N 1.662 122.112 120.500 -0.082 0.000 2.437 361 R HA 0.445 4.784 4.340 -0.001 0.000 0.310 361 R C -1.346 174.935 176.300 -0.031 0.000 0.955 361 R CA -0.311 55.810 56.100 0.035 0.000 0.851 361 R CB 1.053 31.403 30.300 0.083 0.000 1.161 361 R HN 0.440 nan 8.270 nan 0.000 0.446 362 T N 2.522 117.055 114.554 -0.035 0.000 2.841 362 T HA 0.646 4.996 4.350 -0.001 0.000 0.283 362 T C -1.022 173.517 174.700 -0.268 0.000 1.000 362 T CA -0.555 61.432 62.100 -0.189 0.000 0.977 362 T CB 1.697 70.434 68.868 -0.219 0.000 0.979 362 T HN 0.701 nan 8.240 nan 0.000 0.446 363 A N 2.670 125.247 122.820 -0.405 0.000 2.355 363 A HA 0.918 5.237 4.320 -0.001 0.000 0.324 363 A C -1.341 175.944 177.584 -0.499 0.000 1.117 363 A CA -0.712 51.163 52.037 -0.270 0.000 0.785 363 A CB 0.768 19.708 19.000 -0.099 0.000 1.254 363 A HN 0.736 nan 8.150 nan 0.000 0.453 364 F N 0.170 120.141 119.950 0.035 0.000 2.540 364 F HA 0.727 5.253 4.527 -0.001 0.000 0.317 364 F C 0.164 175.992 175.800 0.046 0.000 1.104 364 F CA -0.228 57.794 58.000 0.037 0.000 0.913 364 F CB 2.432 41.462 39.000 0.050 0.000 1.170 364 F HN 0.654 nan 8.300 nan 0.000 0.450 365 Q N 2.705 122.620 119.800 0.192 0.000 2.468 365 Q HA 0.463 4.803 4.340 -0.001 0.000 0.263 365 Q C -1.945 174.108 176.000 0.087 0.000 0.979 365 Q CA -0.636 55.239 55.803 0.121 0.000 0.932 365 Q CB 2.502 31.279 28.738 0.065 0.000 1.462 365 Q HN 0.699 nan 8.270 nan 0.000 0.403 366 L N 4.805 126.074 121.223 0.078 0.000 2.292 366 L HA 0.533 4.873 4.340 -0.001 0.000 0.284 366 L C -1.990 174.898 176.870 0.031 0.000 1.065 366 L CA -1.798 53.071 54.840 0.050 0.000 0.806 366 L CB 0.914 43.004 42.059 0.052 0.000 1.175 366 L HN 0.463 nan 8.230 nan 0.000 0.431 367 P HA 0.064 nan 4.420 nan 0.000 0.268 367 P C 0.708 178.012 177.300 0.008 0.000 1.204 367 P CA 0.323 63.429 63.100 0.010 0.000 0.768 367 P CB 1.031 32.735 31.700 0.006 0.000 0.842 368 G N 1.485 110.286 108.800 0.002 0.000 2.162 368 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.260 368 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.260 368 G C -0.139 174.758 174.900 -0.006 0.000 0.976 368 G CA 0.363 45.462 45.100 -0.002 0.000 0.655 368 G HN 0.735 nan 8.290 nan 0.000 0.533 369 D N -0.366 120.033 120.400 -0.002 0.000 2.469 369 D HA 0.689 5.328 4.640 -0.001 0.000 0.251 369 D C 0.620 176.910 176.300 -0.016 0.000 1.173 369 D CA 0.189 54.187 54.000 -0.005 0.000 0.882 369 D CB 0.819 41.632 40.800 0.022 0.000 1.129 369 D HN 0.446 nan 8.370 nan 0.000 0.549 370 A N 4.161 126.942 122.820 -0.064 0.000 2.423 370 A HA 0.156 4.475 4.320 -0.001 0.000 0.246 370 A C 1.850 179.366 177.584 -0.113 0.000 1.278 370 A CA -0.131 51.850 52.037 -0.093 0.000 0.903 370 A CB -0.017 18.889 19.000 -0.157 0.000 0.997 370 A HN 0.544 nan 8.150 nan 0.000 0.510 371 R N -0.702 119.751 120.500 -0.079 0.000 2.091 371 R HA -0.048 4.291 4.340 -0.001 0.000 0.238 371 R C -0.303 175.964 176.300 -0.055 0.000 1.136 371 R CA 1.479 57.535 56.100 -0.074 0.000 0.959 371 R CB -0.085 30.197 30.300 -0.031 0.000 0.856 371 R HN 0.319 nan 8.270 nan 0.000 0.437 372 V N 0.673 120.586 119.914 -0.001 0.000 2.668 372 V HA 0.368 4.488 4.120 -0.001 0.000 0.304 372 V C -0.751 175.388 176.094 0.075 0.000 1.071 372 V CA -0.879 61.430 62.300 0.014 0.000 0.894 372 V CB 2.062 33.898 31.823 0.022 0.000 1.008 372 V HN 0.163 nan 8.190 nan 0.000 0.425 373 R N 4.214 124.751 120.500 0.062 0.000 2.628 373 R HA 0.811 5.151 4.340 -0.001 0.000 0.288 373 R C -1.442 174.930 176.300 0.120 0.000 0.980 373 R CA -0.639 55.520 56.100 0.100 0.000 0.891 373 R CB 2.747 33.084 30.300 0.061 0.000 1.188 373 R HN 0.614 nan 8.270 nan 0.000 0.450 374 I N 1.266 121.952 120.570 0.193 0.000 2.647 374 I HA 0.359 4.528 4.170 -0.001 0.000 0.295 374 I C -0.354 175.940 176.117 0.295 0.000 1.078 374 I CA -0.627 60.802 61.300 0.215 0.000 1.048 374 I CB 2.468 40.588 38.000 0.200 0.000 1.239 374 I HN 0.682 nan 8.210 nan 0.000 0.421 375 S N 5.658 121.494 115.700 0.226 0.000 2.568 375 S HA 0.815 5.284 4.470 -0.001 0.000 0.293 375 S C -1.137 173.599 174.600 0.226 0.000 1.089 375 S CA -0.777 57.557 58.200 0.225 0.000 0.945 375 S CB 2.502 65.778 63.200 0.126 0.000 1.077 375 S HN 0.442 nan 8.310 nan 0.000 0.485 376 L N 1.725 123.096 121.223 0.246 0.000 2.376 376 L HA 0.644 4.983 4.340 -0.001 0.000 0.275 376 L C -1.893 175.054 176.870 0.129 0.000 0.987 376 L CA -0.259 54.697 54.840 0.194 0.000 0.828 376 L CB 1.606 43.829 42.059 0.274 0.000 1.249 376 L HN 0.710 nan 8.230 nan 0.000 0.409 377 D N 3.142 123.589 120.400 0.079 0.000 2.233 377 D HA 0.653 5.292 4.640 -0.001 0.000 0.240 377 D C -0.145 176.174 176.300 0.033 0.000 1.074 377 D CA 0.103 54.139 54.000 0.059 0.000 0.838 377 D CB 1.807 42.528 40.800 -0.131 0.000 1.124 377 D HN 0.677 nan 8.370 nan 0.000 0.475 378 T N -1.739 112.825 114.554 0.017 0.000 2.887 378 T HA 0.510 4.859 4.350 -0.001 0.000 0.292 378 T C 0.042 174.657 174.700 -0.141 0.000 1.087 378 T CA -0.808 61.269 62.100 -0.038 0.000 1.009 378 T CB 1.707 70.537 68.868 -0.062 0.000 1.203 378 T HN 0.183 nan 8.240 nan 0.000 0.518 379 E N -0.727 119.331 120.200 -0.238 0.000 2.586 379 E HA -0.131 4.218 4.350 -0.001 0.000 0.259 379 E C -0.729 175.896 176.600 0.041 0.000 1.107 379 E CA 0.181 56.299 56.400 -0.470 0.000 0.754 379 E CB -2.178 26.812 29.700 -1.184 0.000 1.335 379 E HN 0.540 nan 8.360 nan 0.000 0.411 380 L N 0.750 122.068 121.223 0.158 0.000 2.584 380 L HA 0.168 4.507 4.340 -0.001 0.000 0.272 380 L C 0.563 177.686 176.870 0.422 0.000 1.195 380 L CA 1.396 56.375 54.840 0.231 0.000 0.920 380 L CB 0.541 42.653 42.059 0.088 0.000 1.173 380 L HN 0.058 nan 8.230 nan 0.000 0.489 381 T N 4.171 119.016 114.554 0.485 0.000 2.956 381 T HA 0.614 4.963 4.350 -0.001 0.000 0.312 381 T C -0.602 174.352 174.700 0.423 0.000 1.151 381 T CA -0.813 61.616 62.100 0.549 0.000 1.024 381 T CB 1.846 71.196 68.868 0.803 0.000 1.140 381 T HN 0.206 nan 8.240 nan 0.000 0.473 382 M N 2.645 122.449 119.600 0.339 0.000 2.456 382 M HA 0.680 5.159 4.480 -0.001 0.000 0.324 382 M C -0.891 175.502 176.300 0.155 0.000 1.124 382 M CA -1.000 54.446 55.300 0.243 0.000 0.959 382 M CB 1.692 34.429 32.600 0.229 0.000 1.692 382 M HN 0.348 nan 8.290 nan 0.000 0.444 383 V N 2.666 122.625 119.914 0.074 0.000 2.709 383 V HA 0.495 4.614 4.120 -0.001 0.000 0.308 383 V C 0.090 176.159 176.094 -0.042 0.000 1.062 383 V CA -1.045 61.239 62.300 -0.027 0.000 0.901 383 V CB 2.417 34.132 31.823 -0.181 0.000 1.003 383 V HN 0.770 nan 8.190 nan 0.000 0.425 384 R N 2.532 122.995 120.500 -0.063 0.000 2.570 384 R HA 0.220 4.559 4.340 -0.001 0.000 0.277 384 R C 0.252 176.469 176.300 -0.139 0.000 1.039 384 R CA 0.001 56.044 56.100 -0.095 0.000 1.065 384 R CB 0.722 30.960 30.300 -0.103 0.000 0.964 384 R HN 0.692 nan 8.270 nan 0.000 0.428 385 E N 1.371 121.467 120.200 -0.174 0.000 2.641 385 E HA -0.008 4.342 4.350 -0.001 0.000 0.224 385 E C -0.202 176.215 176.600 -0.305 0.000 0.951 385 E CA 0.109 56.379 56.400 -0.216 0.000 1.102 385 E CB 0.511 30.093 29.700 -0.195 0.000 1.091 385 E HN 0.665 nan 8.360 nan 0.000 0.507 386 D N 0.739 120.900 120.400 -0.398 0.000 2.451 386 D HA 0.020 4.660 4.640 -0.001 0.000 0.259 386 D C 0.411 176.402 176.300 -0.516 0.000 1.201 386 D CA -0.403 53.198 54.000 -0.666 0.000 1.028 386 D CB 0.577 40.646 40.800 -1.218 0.000 1.095 386 D HN 0.024 nan 8.370 nan 0.000 0.539 387 N N -1.655 116.716 118.700 -0.549 0.000 2.351 387 N HA 0.081 4.820 4.740 -0.001 0.000 0.254 387 N C 0.079 175.568 175.510 -0.034 0.000 1.241 387 N CA -0.504 52.407 53.050 -0.231 0.000 0.883 387 N CB 0.057 38.463 38.487 -0.136 0.000 1.202 387 N HN 0.058 nan 8.380 nan 0.000 0.512 388 F N 1.888 121.810 119.950 -0.047 0.000 2.407 388 F HA -0.008 4.518 4.527 -0.001 0.000 0.299 388 F C 1.481 177.262 175.800 -0.033 0.000 1.097 388 F CA 0.280 58.258 58.000 -0.036 0.000 1.422 388 F CB -0.280 38.697 39.000 -0.038 0.000 1.067 388 F HN 0.285 nan 8.300 nan 0.000 0.539 389 D N -1.726 118.747 120.400 0.122 0.000 2.368 389 D HA 0.235 4.874 4.640 -0.001 0.000 0.218 389 D C 1.819 178.136 176.300 0.029 0.000 1.112 389 D CA 0.562 54.598 54.000 0.061 0.000 0.834 389 D CB -0.210 40.609 40.800 0.031 0.000 0.953 389 D HN 0.287 nan 8.370 nan 0.000 0.505 390 G N -0.390 108.427 108.800 0.029 0.000 2.179 390 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.260 390 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.260 390 G C 0.102 174.992 174.900 -0.017 0.000 0.977 390 G CA 0.222 45.328 45.100 0.009 0.000 0.641 390 G HN 0.382 nan 8.290 nan 0.000 0.533 391 V N 1.624 121.515 119.914 -0.038 0.000 2.385 391 V HA 0.419 4.538 4.120 -0.001 0.000 0.269 391 V C 0.194 176.214 176.094 -0.123 0.000 1.043 391 V CA -0.376 61.885 62.300 -0.066 0.000 0.906 391 V CB 1.657 33.441 31.823 -0.064 0.000 0.995 391 V HN 0.319 nan 8.190 nan 0.000 0.467 392 D N 4.657 124.964 120.400 -0.155 0.000 2.453 392 D HA 0.172 4.811 4.640 -0.001 0.000 0.223 392 D C 1.274 177.292 176.300 -0.470 0.000 1.183 392 D CA -0.045 53.785 54.000 -0.284 0.000 0.933 392 D CB 0.510 41.145 40.800 -0.276 0.000 1.038 392 D HN 0.417 nan 8.370 nan 0.000 0.513 393 R N 0.939 121.231 120.500 -0.346 0.000 2.115 393 R HA -0.036 4.303 4.340 -0.001 0.000 0.226 393 R C 1.723 177.824 176.300 -0.332 0.000 1.100 393 R CA 1.527 57.448 56.100 -0.299 0.000 0.980 393 R CB 0.187 30.351 30.300 -0.226 0.000 0.875 393 R HN 0.441 nan 8.270 nan 0.000 0.445 394 T N -3.982 110.357 114.554 -0.359 0.000 2.990 394 T HA 0.040 4.389 4.350 -0.001 0.000 0.249 394 T C 0.200 174.828 174.700 -0.120 0.000 1.039 394 T CA -0.299 61.670 62.100 -0.217 0.000 1.036 394 T CB 0.162 68.928 68.868 -0.170 0.000 0.994 394 T HN 0.237 nan 8.240 nan 0.000 0.489 395 H N 3.106 122.141 119.070 -0.058 0.000 2.677 395 H HA -0.141 4.414 4.556 -0.001 0.000 0.321 395 H C 0.568 175.885 175.328 -0.018 0.000 1.171 395 H CA 1.155 57.181 56.048 -0.036 0.000 1.139 395 H CB -1.869 27.869 29.762 -0.040 0.000 1.515 395 H HN 0.627 nan 8.280 nan 0.000 0.423 396 K N -2.621 117.807 120.400 0.046 0.000 3.553 396 K HA -0.219 4.100 4.320 -0.001 0.000 0.303 396 K C 0.527 177.179 176.600 0.088 0.000 1.327 396 K CA 1.254 57.579 56.287 0.064 0.000 0.983 396 K CB -0.820 31.724 32.500 0.073 0.000 1.275 396 K HN 0.611 nan 8.250 nan 0.000 0.453 397 N N 0.272 119.009 118.700 0.062 0.000 2.445 397 N HA 0.084 4.823 4.740 -0.001 0.000 0.264 397 N C 1.148 176.726 175.510 0.113 0.000 1.227 397 N CA 0.021 53.113 53.050 0.070 0.000 0.963 397 N CB 0.376 38.833 38.487 -0.050 0.000 1.188 397 N HN 0.301 nan 8.380 nan 0.000 0.491 398 W N 2.489 123.838 121.300 0.082 0.000 2.825 398 W HA 0.068 4.727 4.660 -0.001 0.000 0.243 398 W C -0.233 176.345 176.519 0.100 0.000 1.293 398 W CA -0.190 57.259 57.345 0.174 0.000 1.403 398 W CB -0.441 29.167 29.460 0.247 0.000 1.134 398 W HN 0.433 nan 8.180 nan 0.000 0.666 399 R N 0.892 121.086 120.500 -0.510 0.000 2.643 399 R HA 0.436 4.775 4.340 -0.001 0.000 0.269 399 R C -0.275 175.796 176.300 -0.382 0.000 1.037 399 R CA -1.002 54.787 56.100 -0.519 0.000 0.894 399 R CB 0.883 30.617 30.300 -0.942 0.000 1.238 399 R HN -0.005 nan 8.270 nan 0.000 0.459 400 R N 0.542 120.890 120.500 -0.255 0.000 2.643 400 R HA 0.150 4.489 4.340 -0.001 0.000 0.270 400 R C -0.289 175.897 176.300 -0.190 0.000 1.061 400 R CA 0.324 56.310 56.100 -0.190 0.000 1.107 400 R CB 0.506 30.709 30.300 -0.162 0.000 0.999 400 R HN 0.882 nan 8.270 nan 0.000 0.460 401 T N -2.880 111.596 114.554 -0.129 0.000 3.145 401 T HA 0.037 4.386 4.350 -0.001 0.000 0.281 401 T C 0.223 174.883 174.700 -0.067 0.000 1.003 401 T CA -0.228 61.800 62.100 -0.120 0.000 0.901 401 T CB 0.079 68.874 68.868 -0.123 0.000 1.112 401 T HN 0.740 nan 8.240 nan 0.000 0.535 402 D N 2.091 122.459 120.400 -0.052 0.000 2.340 402 D HA 0.148 4.787 4.640 -0.001 0.000 0.220 402 D C 0.838 177.129 176.300 -0.016 0.000 1.039 402 D CA -0.258 53.724 54.000 -0.029 0.000 0.866 402 D CB -0.219 40.570 40.800 -0.019 0.000 0.913 402 D HN 0.765 nan 8.370 nan 0.000 0.523 403 I N -4.659 115.894 120.570 -0.029 0.000 3.042 403 I HA 0.809 4.978 4.170 -0.001 0.000 0.310 403 I C 0.363 176.519 176.117 0.064 0.000 1.117 403 I CA -1.359 59.963 61.300 0.036 0.000 1.003 403 I CB 2.262 40.230 38.000 -0.053 0.000 1.228 403 I HN -0.167 nan 8.210 nan 0.000 0.443 404 G N 1.397 110.301 108.800 0.173 0.000 3.069 404 G HA2 0.395 4.354 3.960 -0.001 0.000 0.205 404 G HA3 0.395 4.354 3.960 -0.001 0.000 0.205 404 G C 0.350 175.459 174.900 0.349 0.000 1.771 404 G CA 0.377 45.605 45.100 0.213 0.000 0.739 404 G HN 0.974 nan 8.290 nan 0.000 0.784 405 V N -0.207 119.891 119.914 0.307 0.000 3.006 405 V HA 0.276 4.396 4.120 -0.001 0.000 0.357 405 V C -0.378 175.720 176.094 0.006 0.000 1.377 405 V CA 0.184 62.632 62.300 0.247 0.000 1.198 405 V CB 0.153 32.205 31.823 0.381 0.000 1.216 405 V HN 0.397 nan 8.190 nan 0.000 0.520 406 D N -0.258 120.150 120.400 0.014 0.000 2.801 406 D HA 0.022 4.661 4.640 -0.001 0.000 0.232 406 D C 0.094 175.994 176.300 -0.666 0.000 1.128 406 D CA -0.666 53.235 54.000 -0.165 0.000 1.003 406 D CB -0.356 40.428 40.800 -0.028 0.000 1.110 406 D HN 0.704 nan 8.370 nan 0.000 0.477 407 W N 2.867 123.429 121.300 -1.229 0.000 2.231 407 W HA 0.128 4.787 4.660 -0.001 0.000 0.341 407 W C -1.360 174.791 176.519 -0.613 0.000 1.298 407 W CA -1.288 55.214 57.345 -1.404 0.000 1.266 407 W CB 0.754 29.731 29.460 -0.805 0.000 1.172 407 W HN 0.155 nan 8.180 nan 0.000 0.568 408 P HA 0.119 nan 4.420 nan 0.000 0.249 408 P C -0.774 176.055 177.300 -0.786 0.000 1.583 408 P CA -0.152 61.908 63.100 -1.734 0.000 0.988 408 P CB -0.524 30.144 31.700 -1.719 0.000 1.530 409 F N -1.140 118.613 119.950 -0.328 0.000 3.040 409 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 409 F C 1.519 177.216 175.800 -0.172 0.000 0.948 409 F CA 0.522 58.403 58.000 -0.200 0.000 1.022 409 F CB -2.384 36.517 39.000 -0.165 0.000 1.023 409 F HN 0.063 nan 8.300 nan 0.000 0.742 410 K N 2.042 122.388 120.400 -0.090 0.000 2.360 410 K HA -0.159 4.160 4.320 -0.001 0.000 0.201 410 K C 2.046 178.628 176.600 -0.031 0.000 1.046 410 K CA 1.885 58.122 56.287 -0.082 0.000 0.945 410 K CB -0.084 32.349 32.500 -0.111 0.000 0.750 410 K HN 0.657 nan 8.250 nan 0.000 0.464 411 Q N 0.302 120.101 119.800 -0.002 0.000 2.435 411 Q HA -0.035 4.304 4.340 -0.001 0.000 0.207 411 Q C 0.216 176.217 176.000 0.001 0.000 0.956 411 Q CA 0.443 56.246 55.803 0.000 0.000 0.917 411 Q CB -0.195 28.548 28.738 0.009 0.000 0.997 411 Q HN 0.301 nan 8.270 nan 0.000 0.497 412 L N 1.915 123.145 121.223 0.011 0.000 2.421 412 L HA 0.245 4.584 4.340 -0.001 0.000 0.263 412 L C 0.309 177.172 176.870 -0.012 0.000 1.122 412 L CA -0.939 53.898 54.840 -0.005 0.000 0.804 412 L CB 0.580 42.633 42.059 -0.009 0.000 1.150 412 L HN -0.024 nan 8.230 nan 0.000 0.457 413 D N 1.225 121.614 120.400 -0.019 0.000 2.451 413 D HA -0.087 4.552 4.640 -0.001 0.000 0.254 413 D C 0.650 176.940 176.300 -0.016 0.000 1.204 413 D CA -0.073 53.916 54.000 -0.019 0.000 0.896 413 D CB 0.914 41.700 40.800 -0.023 0.000 1.136 413 D HN 0.530 nan 8.370 nan 0.000 0.499 414 D N 3.059 123.451 120.400 -0.013 0.000 2.310 414 D HA -0.171 4.468 4.640 -0.001 0.000 0.212 414 D C 1.149 177.447 176.300 -0.002 0.000 0.965 414 D CA 0.939 54.934 54.000 -0.008 0.000 0.879 414 D CB -0.162 40.630 40.800 -0.013 0.000 0.921 414 D HN 0.420 nan 8.370 nan 0.000 0.510 415 K N -0.265 120.130 120.400 -0.008 0.000 2.442 415 K HA -0.058 4.261 4.320 -0.001 0.000 0.198 415 K C 0.632 177.226 176.600 -0.010 0.000 1.042 415 K CA 0.866 57.148 56.287 -0.008 0.000 0.958 415 K CB 0.118 32.611 32.500 -0.012 0.000 0.766 415 K HN 0.080 nan 8.250 nan 0.000 0.474 416 D N 0.206 120.596 120.400 -0.016 0.000 2.349 416 D HA 0.102 4.741 4.640 -0.001 0.000 0.224 416 D C -0.099 176.196 176.300 -0.008 0.000 1.029 416 D CA 0.573 54.556 54.000 -0.027 0.000 0.879 416 D CB 0.272 41.042 40.800 -0.050 0.000 0.906 416 D HN 0.115 nan 8.370 nan 0.000 0.528 417 I N 0.055 120.637 120.570 0.020 0.000 2.509 417 I HA 0.230 4.400 4.170 -0.001 0.000 0.293 417 I C -0.688 175.486 176.117 0.096 0.000 1.020 417 I CA -0.912 60.427 61.300 0.065 0.000 1.088 417 I CB 2.532 40.581 38.000 0.081 0.000 1.267 417 I HN -0.162 nan 8.210 nan 0.000 0.430 418 C N 6.965 126.357 119.300 0.153 0.000 2.293 418 C HA 0.511 4.970 4.460 -0.001 0.000 0.323 418 C C -0.073 175.089 174.990 0.287 0.000 1.240 418 C CA -0.674 58.462 59.018 0.197 0.000 1.497 418 C CB -0.021 27.850 27.740 0.219 0.000 2.171 418 C HN 0.699 nan 8.230 nan 0.000 0.465 419 R N 4.652 125.305 120.500 0.255 0.000 2.202 419 R HA 0.262 4.601 4.340 -0.001 0.000 0.334 419 R C -0.614 175.868 176.300 0.305 0.000 1.036 419 R CA -0.345 55.946 56.100 0.318 0.000 0.878 419 R CB 0.792 31.237 30.300 0.242 0.000 1.067 419 R HN 0.740 nan 8.270 nan 0.000 0.457 420 F N 5.625 125.688 119.950 0.189 0.000 2.484 420 F HA 0.149 4.675 4.527 -0.001 0.000 0.360 420 F C -1.035 174.759 175.800 -0.011 0.000 1.101 420 F CA -1.789 56.263 58.000 0.087 0.000 1.251 420 F CB 0.862 39.911 39.000 0.081 0.000 1.132 420 F HN 0.383 nan 8.300 nan 0.000 0.570 421 P HA 0.057 nan 4.420 nan 0.000 0.255 421 P C -1.505 175.301 177.300 -0.823 0.000 1.357 421 P CA 0.633 63.343 63.100 -0.650 0.000 0.839 421 P CB -0.160 31.018 31.700 -0.870 0.000 1.356 422 Y N -0.528 119.765 120.300 -0.011 0.000 2.597 422 Y HA 0.601 5.151 4.550 -0.001 0.000 0.340 422 Y C 0.192 176.244 175.900 0.253 0.000 1.097 422 Y CA -1.493 56.702 58.100 0.158 0.000 1.037 422 Y CB 1.164 39.705 38.460 0.134 0.000 1.305 422 Y HN -0.140 nan 8.280 nan 0.000 0.463 423 A N 0.881 123.925 122.820 0.375 0.000 2.256 423 A HA 0.868 5.188 4.320 -0.001 0.000 0.318 423 A C -1.288 176.422 177.584 0.210 0.000 1.103 423 A CA -0.686 51.491 52.037 0.232 0.000 0.860 423 A CB 0.831 19.922 19.000 0.152 0.000 1.182 423 A HN 0.486 nan 8.150 nan 0.000 0.501 424 V N 1.155 121.133 119.914 0.107 0.000 2.487 424 V HA 0.412 4.532 4.120 -0.001 0.000 0.298 424 V C -0.774 175.365 176.094 0.074 0.000 1.028 424 V CA -0.410 61.936 62.300 0.076 0.000 0.860 424 V CB 1.173 32.988 31.823 -0.014 0.000 0.991 424 V HN 0.768 nan 8.190 nan 0.000 0.427 425 L N 4.331 125.618 121.223 0.107 0.000 2.295 425 L HA 0.630 4.969 4.340 -0.001 0.000 0.285 425 L C -0.161 176.817 176.870 0.182 0.000 1.035 425 L CA 0.288 55.202 54.840 0.123 0.000 0.806 425 L CB 1.411 43.513 42.059 0.070 0.000 1.214 425 L HN 0.823 nan 8.230 nan 0.000 0.426 426 E N 4.013 124.299 120.200 0.143 0.000 2.199 426 E HA 0.551 4.900 4.350 -0.001 0.000 0.265 426 E C -1.840 174.842 176.600 0.136 0.000 0.882 426 E CA -0.735 55.744 56.400 0.131 0.000 0.759 426 E CB 1.760 31.505 29.700 0.075 0.000 1.148 426 E HN 0.498 nan 8.360 nan 0.000 0.412 427 V N 5.217 125.227 119.914 0.160 0.000 2.409 427 V HA 0.376 4.495 4.120 -0.001 0.000 0.291 427 V C -0.345 175.788 176.094 0.064 0.000 1.020 427 V CA -0.785 61.577 62.300 0.103 0.000 0.848 427 V CB 1.606 33.487 31.823 0.097 0.000 0.990 427 V HN 0.597 nan 8.190 nan 0.000 0.430 428 K N 5.779 126.202 120.400 0.038 0.000 2.274 428 K HA 0.691 5.011 4.320 -0.001 0.000 0.262 428 K C -1.285 175.310 176.600 -0.007 0.000 0.961 428 K CA -0.567 55.731 56.287 0.019 0.000 0.833 428 K CB 2.397 34.911 32.500 0.023 0.000 1.102 428 K HN 0.486 nan 8.250 nan 0.000 0.436 429 L N 2.457 123.670 121.223 -0.016 0.000 2.334 429 L HA 0.412 4.751 4.340 -0.001 0.000 0.273 429 L C -0.235 176.612 176.870 -0.038 0.000 1.013 429 L CA -0.838 53.977 54.840 -0.041 0.000 0.816 429 L CB 1.803 43.835 42.059 -0.045 0.000 1.278 429 L HN 0.433 nan 8.230 nan 0.000 0.431 430 Q N 1.904 121.645 119.800 -0.097 0.000 2.347 430 Q HA 0.379 4.718 4.340 -0.001 0.000 0.265 430 Q C -1.272 174.667 176.000 -0.102 0.000 1.024 430 Q CA -0.420 55.284 55.803 -0.165 0.000 0.731 430 Q CB 2.325 30.730 28.738 -0.553 0.000 1.245 430 Q HN 0.535 nan 8.270 nan 0.000 0.472 431 T N 2.448 117.028 114.554 0.042 0.000 2.791 431 T HA 0.207 4.556 4.350 -0.001 0.000 0.288 431 T C -0.180 174.592 174.700 0.120 0.000 0.999 431 T CA -0.641 61.485 62.100 0.044 0.000 0.952 431 T CB 1.061 69.942 68.868 0.022 0.000 0.938 431 T HN 0.375 nan 8.240 nan 0.000 0.444 432 Q N 2.463 122.323 119.800 0.100 0.000 2.239 432 Q HA 0.101 4.441 4.340 -0.001 0.000 0.286 432 Q C -0.110 175.936 176.000 0.077 0.000 1.102 432 Q CA -0.006 55.870 55.803 0.122 0.000 0.936 432 Q CB 0.531 29.319 28.738 0.083 0.000 1.127 432 Q HN 0.582 nan 8.270 nan 0.000 0.380 433 L N 2.641 123.908 121.223 0.074 0.000 2.361 433 L HA 0.301 4.640 4.340 -0.001 0.000 0.278 433 L C 0.179 177.066 176.870 0.028 0.000 1.113 433 L CA 0.069 54.932 54.840 0.038 0.000 0.849 433 L CB 0.434 42.508 42.059 0.024 0.000 1.155 433 L HN 0.613 nan 8.230 nan 0.000 0.452 434 G N 5.486 114.297 108.800 0.020 0.000 3.302 434 G HA2 0.394 4.353 3.960 -0.001 0.000 0.338 434 G HA3 0.394 4.353 3.960 -0.001 0.000 0.338 434 G C -0.634 174.273 174.900 0.012 0.000 1.405 434 G CA -0.375 44.734 45.100 0.015 0.000 1.090 434 G HN 0.680 nan 8.290 nan 0.000 0.482 435 Q N 0.332 120.140 119.800 0.015 0.000 2.427 435 Q HA 0.580 4.919 4.340 -0.001 0.000 0.232 435 Q C -0.773 175.224 176.000 -0.004 0.000 1.018 435 Q CA -0.849 54.957 55.803 0.006 0.000 0.965 435 Q CB 1.530 30.274 28.738 0.010 0.000 1.232 435 Q HN 0.342 nan 8.270 nan 0.000 0.510 436 E N 0.645 120.836 120.200 -0.016 0.000 2.221 436 E HA 0.382 4.731 4.350 -0.001 0.000 0.268 436 E C -2.439 174.128 176.600 -0.055 0.000 0.933 436 E CA -1.836 54.544 56.400 -0.034 0.000 0.809 436 E CB 0.835 30.512 29.700 -0.038 0.000 1.190 436 E HN 0.221 nan 8.360 nan 0.000 0.406 437 P HA 0.157 nan 4.420 nan 0.000 0.270 437 P C -2.489 174.708 177.300 -0.173 0.000 1.223 437 P CA -1.009 62.008 63.100 -0.139 0.000 0.785 437 P CB -0.215 31.377 31.700 -0.181 0.000 0.923 438 P HA -0.072 nan 4.420 nan 0.000 0.265 438 P C 0.806 177.924 177.300 -0.304 0.000 1.187 438 P CA 0.347 63.325 63.100 -0.204 0.000 0.766 438 P CB 0.457 32.025 31.700 -0.219 0.000 0.820 439 E N 3.963 124.091 120.200 -0.119 0.000 2.160 439 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 439 E C 1.453 177.975 176.600 -0.129 0.000 0.991 439 E CA 1.577 57.920 56.400 -0.095 0.000 0.810 439 E CB -0.554 29.146 29.700 0.000 0.000 0.742 439 E HN 0.648 nan 8.360 nan 0.000 0.466 440 W N -0.283 120.905 121.300 -0.186 0.000 2.402 440 W HA -0.071 4.589 4.660 -0.001 0.000 0.286 440 W C 1.402 177.751 176.519 -0.282 0.000 1.221 440 W CA 0.839 58.007 57.345 -0.296 0.000 1.257 440 W CB -0.909 28.139 29.460 -0.688 0.000 1.120 440 W HN -0.057 nan 8.180 nan 0.000 0.551 441 V N 2.542 121.726 119.914 -1.216 0.000 2.379 441 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 441 V C 2.899 178.673 176.094 -0.533 0.000 1.044 441 V CA 2.014 63.646 62.300 -1.113 0.000 1.036 441 V CB -0.728 30.364 31.823 -1.219 0.000 0.664 441 V HN 0.071 nan 8.190 nan 0.000 0.453 442 R N 0.021 120.281 120.500 -0.400 0.000 2.081 442 R HA -0.197 4.142 4.340 -0.001 0.000 0.235 442 R C 2.254 178.445 176.300 -0.182 0.000 1.131 442 R CA 1.773 57.731 56.100 -0.237 0.000 0.960 442 R CB -0.336 29.861 30.300 -0.172 0.000 0.856 442 R HN 0.606 nan 8.270 nan 0.000 0.436 443 E N 0.737 120.844 120.200 -0.154 0.000 2.051 443 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 443 E C 1.977 178.510 176.600 -0.111 0.000 0.991 443 E CA 0.983 57.329 56.400 -0.091 0.000 0.799 443 E CB -0.146 29.535 29.700 -0.033 0.000 0.748 443 E HN 0.071 nan 8.360 nan 0.000 0.449 444 L N 0.708 121.848 121.223 -0.139 0.000 1.989 444 L HA -0.179 4.161 4.340 -0.001 0.000 0.211 444 L C 2.222 178.932 176.870 -0.266 0.000 1.071 444 L CA 1.590 56.330 54.840 -0.165 0.000 0.749 444 L CB -0.512 41.459 42.059 -0.146 0.000 0.890 444 L HN -0.021 nan 8.230 nan 0.000 0.431 445 V N -0.003 119.708 119.914 -0.338 0.000 2.913 445 V HA -0.123 3.997 4.120 -0.001 0.000 0.260 445 V C 2.243 178.192 176.094 -0.241 0.000 1.098 445 V CA 1.505 63.546 62.300 -0.430 0.000 1.121 445 V CB -0.932 30.648 31.823 -0.405 0.000 0.714 445 V HN 0.675 nan 8.190 nan 0.000 0.487 446 G N -0.374 108.327 108.800 -0.165 0.000 3.042 446 G HA2 0.051 4.010 3.960 -0.001 0.000 0.212 446 G HA3 0.051 4.010 3.960 -0.001 0.000 0.212 446 G C 0.763 175.615 174.900 -0.080 0.000 1.166 446 G CA 0.672 45.713 45.100 -0.098 0.000 0.767 446 G HN 0.600 nan 8.290 nan 0.000 0.546 447 S N -0.646 114.989 115.700 -0.109 0.000 2.686 447 S HA 0.243 4.713 4.470 -0.001 0.000 0.270 447 S C 1.279 175.838 174.600 -0.068 0.000 1.194 447 S CA 0.226 58.394 58.200 -0.053 0.000 0.990 447 S CB 0.715 63.877 63.200 -0.062 0.000 1.029 447 S HN 0.550 nan 8.310 nan 0.000 0.560 448 H N -0.653 118.363 119.070 -0.091 0.000 2.547 448 H HA 0.307 4.862 4.556 -0.001 0.000 0.272 448 H C 1.335 176.586 175.328 -0.128 0.000 0.989 448 H CA 0.614 56.609 56.048 -0.088 0.000 1.214 448 H CB -0.437 29.306 29.762 -0.030 0.000 1.389 448 H HN 0.426 nan 8.280 nan 0.000 0.577 449 L N 1.098 121.922 121.223 -0.664 0.000 2.291 449 L HA 0.050 4.390 4.340 -0.001 0.000 0.214 449 L C 0.384 176.987 176.870 -0.445 0.000 1.120 449 L CA 0.275 54.772 54.840 -0.571 0.000 0.799 449 L CB 0.127 41.916 42.059 -0.450 0.000 0.925 449 L HN 0.416 nan 8.230 nan 0.000 0.446 450 V N -3.823 115.815 119.914 -0.460 0.000 3.078 450 V HA 0.592 4.711 4.120 -0.001 0.000 0.311 450 V C -1.053 174.708 176.094 -0.556 0.000 1.138 450 V CA -0.800 61.190 62.300 -0.516 0.000 1.007 450 V CB 2.542 34.079 31.823 -0.477 0.000 1.045 450 V HN 0.058 nan 8.190 nan 0.000 0.432 451 E N 2.720 122.484 120.200 -0.728 0.000 2.290 451 E HA 0.606 4.955 4.350 -0.001 0.000 0.274 451 E C -2.994 173.463 176.600 -0.237 0.000 0.889 451 E CA -2.326 53.730 56.400 -0.574 0.000 0.760 451 E CB 3.113 32.194 29.700 -1.031 0.000 1.206 451 E HN 0.662 nan 8.360 nan 0.000 0.419 452 P HA 0.013 nan 4.420 nan 0.000 0.269 452 P C -0.992 176.268 177.300 -0.067 0.000 1.209 452 P CA -0.142 62.832 63.100 -0.210 0.000 0.776 452 P CB 0.604 32.197 31.700 -0.178 0.000 0.876 453 V N 0.251 120.105 119.914 -0.100 0.000 3.007 453 V HA 0.751 4.870 4.120 -0.001 0.000 0.311 453 V C -2.408 173.663 176.094 -0.037 0.000 1.120 453 V CA -2.376 59.922 62.300 -0.004 0.000 0.980 453 V CB 1.506 33.353 31.823 0.041 0.000 1.033 453 V HN 0.394 nan 8.190 nan 0.000 0.429 454 P HA 0.357 nan 4.420 nan 0.000 0.282 454 P C -0.938 176.396 177.300 0.057 0.000 1.287 454 P CA -0.632 62.480 63.100 0.018 0.000 0.792 454 P CB 0.513 32.236 31.700 0.039 0.000 1.163 455 K N 0.537 120.969 120.400 0.053 0.000 2.511 455 K HA 0.114 4.434 4.320 -0.001 0.000 0.280 455 K C -0.708 175.983 176.600 0.152 0.000 1.008 455 K CA 0.522 56.854 56.287 0.075 0.000 1.050 455 K CB -0.475 32.049 32.500 0.040 0.000 0.889 455 K HN 0.497 nan 8.250 nan 0.000 0.484 456 F N 1.295 121.227 119.950 -0.029 0.000 2.562 456 F HA 0.151 4.677 4.527 -0.001 0.000 0.319 456 F C -0.314 175.464 175.800 -0.036 0.000 1.154 456 F CA -0.633 57.351 58.000 -0.026 0.000 0.931 456 F CB 1.963 40.944 39.000 -0.031 0.000 1.198 456 F HN 0.602 nan 8.300 nan 0.000 0.444 457 S N 5.599 121.002 115.700 -0.496 0.000 2.474 457 S HA 0.231 4.700 4.470 -0.001 0.000 0.276 457 S C 0.986 175.341 174.600 -0.408 0.000 1.227 457 S CA -0.361 57.643 58.200 -0.326 0.000 1.050 457 S CB 0.673 63.729 63.200 -0.240 0.000 0.939 457 S HN 0.873 nan 8.310 nan 0.000 0.490 458 K N 3.594 123.903 120.400 -0.152 0.000 2.155 458 K HA -0.039 4.280 4.320 -0.001 0.000 0.203 458 K C 1.469 177.999 176.600 -0.117 0.000 1.052 458 K CA 0.929 57.175 56.287 -0.070 0.000 0.948 458 K CB -0.216 32.291 32.500 0.010 0.000 0.728 458 K HN 0.724 nan 8.250 nan 0.000 0.448 459 F N 2.283 121.933 119.950 -0.501 0.000 2.069 459 F HA -0.172 4.355 4.527 -0.001 0.000 0.298 459 F C 1.806 177.473 175.800 -0.222 0.000 1.113 459 F CA 1.252 58.863 58.000 -0.650 0.000 1.214 459 F CB -0.435 38.097 39.000 -0.779 0.000 0.978 459 F HN -0.140 nan 8.300 nan 0.000 0.474 460 I N -0.479 119.882 120.570 -0.348 0.000 2.252 460 I HA -0.324 3.845 4.170 -0.001 0.000 0.245 460 I C 2.735 178.769 176.117 -0.138 0.000 1.102 460 I CA 1.645 62.755 61.300 -0.316 0.000 1.385 460 I CB -0.806 36.981 38.000 -0.356 0.000 1.064 460 I HN 0.272 nan 8.210 nan 0.000 0.414 461 H N 0.947 119.871 119.070 -0.244 0.000 2.387 461 H HA -0.136 4.420 4.556 -0.001 0.000 0.299 461 H C 2.167 177.512 175.328 0.027 0.000 1.090 461 H CA 1.805 57.829 56.048 -0.041 0.000 1.332 461 H CB -0.018 29.842 29.762 0.162 0.000 1.386 461 H HN 0.359 nan 8.280 nan 0.000 0.516 462 G N 0.227 109.047 108.800 0.034 0.000 2.421 462 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.216 462 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.216 462 G C 1.939 176.775 174.900 -0.106 0.000 1.171 462 G CA 0.990 46.096 45.100 0.010 0.000 0.775 462 G HN 0.336 nan 8.290 nan 0.000 0.543 463 V N 1.564 121.358 119.914 -0.199 0.000 2.307 463 V HA -0.102 4.018 4.120 -0.001 0.000 0.245 463 V C 3.332 179.207 176.094 -0.364 0.000 1.045 463 V CA 2.011 64.110 62.300 -0.334 0.000 1.024 463 V CB -0.846 30.593 31.823 -0.640 0.000 0.651 463 V HN 0.462 nan 8.190 nan 0.000 0.449 464 A N -0.530 122.109 122.820 -0.301 0.000 1.972 464 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 464 A C 2.353 179.822 177.584 -0.193 0.000 1.169 464 A CA 2.457 54.362 52.037 -0.220 0.000 0.635 464 A CB -0.681 18.278 19.000 -0.069 0.000 0.810 464 A HN 0.533 nan 8.150 nan 0.000 0.446 465 T N -0.366 114.051 114.554 -0.229 0.000 2.901 465 T HA 0.128 4.477 4.350 -0.001 0.000 0.252 465 T C 1.739 176.373 174.700 -0.110 0.000 1.035 465 T CA 1.059 63.045 62.100 -0.191 0.000 1.142 465 T CB -0.198 68.501 68.868 -0.281 0.000 0.869 465 T HN 0.315 nan 8.240 nan 0.000 0.442 466 L N 0.224 121.388 121.223 -0.098 0.000 2.270 466 L HA 0.272 4.612 4.340 -0.001 0.000 0.210 466 L C 1.046 177.881 176.870 -0.059 0.000 1.104 466 L CA 0.815 55.620 54.840 -0.057 0.000 0.804 466 L CB -0.009 42.029 42.059 -0.036 0.000 0.937 466 L HN 0.173 nan 8.230 nan 0.000 0.450 467 L N -0.524 120.643 121.223 -0.093 0.000 3.154 467 L HA 0.178 4.517 4.340 -0.001 0.000 0.266 467 L C 1.037 177.838 176.870 -0.115 0.000 1.300 467 L CA -0.231 54.562 54.840 -0.078 0.000 1.028 467 L CB 0.020 42.039 42.059 -0.067 0.000 1.412 467 L HN 0.071 nan 8.230 nan 0.000 0.564 468 N N 1.439 120.081 118.700 -0.096 0.000 2.205 468 N HA -0.248 4.492 4.740 -0.001 0.000 0.186 468 N C 1.632 177.106 175.510 -0.060 0.000 1.015 468 N CA 1.942 54.941 53.050 -0.086 0.000 0.862 468 N CB 0.241 38.691 38.487 -0.061 0.000 0.986 468 N HN 0.490 nan 8.380 nan 0.000 0.429 469 D N -0.532 119.842 120.400 -0.045 0.000 2.348 469 D HA -0.135 4.504 4.640 -0.001 0.000 0.216 469 D C 1.445 177.726 176.300 -0.033 0.000 0.970 469 D CA 0.858 54.840 54.000 -0.029 0.000 0.889 469 D CB -0.128 40.660 40.800 -0.018 0.000 0.912 469 D HN 0.355 nan 8.370 nan 0.000 0.524 470 K N 0.522 120.889 120.400 -0.056 0.000 2.335 470 K HA 0.070 4.390 4.320 -0.001 0.000 0.195 470 K C 0.653 177.220 176.600 -0.055 0.000 1.058 470 K CA 0.047 56.294 56.287 -0.067 0.000 0.988 470 K CB 0.772 33.215 32.500 -0.095 0.000 0.880 470 K HN 0.106 nan 8.250 nan 0.000 0.513 471 V N 1.092 120.956 119.914 -0.082 0.000 2.743 471 V HA 0.257 4.376 4.120 -0.001 0.000 0.301 471 V C -0.138 176.017 176.094 0.103 0.000 1.057 471 V CA -0.460 61.828 62.300 -0.020 0.000 1.006 471 V CB 1.513 33.205 31.823 -0.218 0.000 1.024 471 V HN 0.284 nan 8.190 nan 0.000 0.473 472 D N 0.403 120.956 120.400 0.256 0.000 2.469 472 D HA 0.237 4.876 4.640 -0.001 0.000 0.215 472 D C 0.146 176.558 176.300 0.188 0.000 1.154 472 D CA -0.137 53.959 54.000 0.160 0.000 0.832 472 D CB 0.388 41.242 40.800 0.091 0.000 1.008 472 D HN 0.506 nan 8.370 nan 0.000 0.506 473 S N -0.058 115.824 115.700 0.304 0.000 2.668 473 S HA 0.554 5.023 4.470 -0.001 0.000 0.277 473 S C -0.863 173.868 174.600 0.218 0.000 1.170 473 S CA -0.641 57.706 58.200 0.244 0.000 0.994 473 S CB 1.239 64.619 63.200 0.300 0.000 1.051 473 S HN 0.162 nan 8.310 nan 0.000 0.484 474 I N 4.198 124.841 120.570 0.123 0.000 2.498 474 I HA 0.413 4.582 4.170 -0.001 0.000 0.290 474 I C -1.661 174.490 176.117 0.058 0.000 1.032 474 I CA -1.924 59.433 61.300 0.095 0.000 1.073 474 I CB 1.644 39.678 38.000 0.057 0.000 1.251 474 I HN 0.470 nan 8.210 nan 0.000 0.426 475 P HA 0.000 nan 4.420 nan 0.000 0.216 475 P CA 0.000 63.113 63.100 0.022 0.000 0.800 475 P CB 0.000 31.705 31.700 0.009 0.000 0.726