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 2qy9_1_A DATA FIRST_RESID 196 DATA SEQUENCE FARLKRSLLK TKENLGSGFI SLFRGKKIDD DLFEELEEQL LIADVGVETT DATA SEQUENCE RKIITNLTEG ASRKQLRDAE ALYGLLKEEM GEILAKVDEP LNVEGKAPFV DATA SEQUENCE ILMVGVNGVG KTTTIGKLAR QFEQQGKSVM LAAGDTFRAA AVEQLQVWGQ DATA SEQUENCE RNNIPVIAQH TGADSASVIF DAIQAAKARN IDVLIADTAG RLQNKSHLME DATA SEQUENCE ELKKIVRVMK KLDVEAPHEV MLTIDASTGQ NAVSQAKLFH EAVGLTGITL DATA SEQUENCE TKLDGTAKGG VIFSVADQFG IPIRYIGVGE RIEDLRPFKA DDFIEALFAR 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 196 F HA 0.000 nan 4.527 nan 0.000 0.279 196 F C 0.000 175.798 175.800 -0.003 0.000 0.967 196 F CA 0.000 58.001 58.000 0.002 0.000 1.383 196 F CB 0.000 39.001 39.000 0.002 0.000 1.145 197 A N 1.052 123.907 122.820 0.057 0.000 1.877 197 A HA -0.123 4.199 4.320 0.002 0.000 0.216 197 A C 2.484 180.102 177.584 0.056 0.000 1.186 197 A CA 1.567 53.627 52.037 0.039 0.000 0.620 197 A CB -0.199 18.804 19.000 0.005 0.000 0.822 197 A HN 0.528 nan 8.150 nan 0.000 0.443 198 R N -0.734 119.806 120.500 0.067 0.000 2.092 198 R HA -0.087 4.254 4.340 0.002 0.000 0.231 198 R C 1.995 178.337 176.300 0.069 0.000 1.119 198 R CA 1.491 57.627 56.100 0.060 0.000 0.970 198 R CB -0.767 29.569 30.300 0.061 0.000 0.864 198 R HN 0.478 nan 8.270 nan 0.000 0.440 199 L N 1.563 122.850 121.223 0.106 0.000 2.056 199 L HA -0.103 4.239 4.340 0.002 0.000 0.207 199 L C 1.971 178.861 176.870 0.033 0.000 1.078 199 L CA 1.822 56.712 54.840 0.084 0.000 0.749 199 L CB -0.421 41.703 42.059 0.108 0.000 0.901 199 L HN -0.004 nan 8.230 nan 0.000 0.433 200 K N -0.784 119.648 120.400 0.054 0.000 2.057 200 K HA -0.160 4.161 4.320 0.002 0.000 0.207 200 K C 2.171 178.768 176.600 -0.005 0.000 1.049 200 K CA 1.601 57.897 56.287 0.013 0.000 0.931 200 K CB -0.117 32.406 32.500 0.038 0.000 0.714 200 K HN 0.332 nan 8.250 nan 0.000 0.440 201 R N 0.471 120.977 120.500 0.010 0.000 2.092 201 R HA -0.082 4.259 4.340 0.002 0.000 0.231 201 R C 2.570 178.871 176.300 0.002 0.000 1.119 201 R CA 1.626 57.728 56.100 0.003 0.000 0.970 201 R CB -0.293 30.014 30.300 0.010 0.000 0.864 201 R HN 0.235 nan 8.270 nan 0.000 0.440 202 S N 0.778 116.486 115.700 0.012 0.000 2.447 202 S HA -0.051 4.420 4.470 0.002 0.000 0.233 202 S C 1.765 176.370 174.600 0.008 0.000 1.006 202 S CA 0.858 59.069 58.200 0.018 0.000 0.957 202 S CB -0.157 63.066 63.200 0.038 0.000 0.773 202 S HN 0.252 nan 8.310 nan 0.000 0.507 203 L N 0.816 122.028 121.223 -0.018 0.000 2.592 203 L HA 0.291 4.632 4.340 0.002 0.000 0.227 203 L C 1.921 178.759 176.870 -0.053 0.000 1.127 203 L CA -0.082 54.733 54.840 -0.042 0.000 0.884 203 L CB -0.426 41.559 42.059 -0.123 0.000 1.065 203 L HN 0.286 nan 8.230 nan 0.000 0.457 204 L N -0.104 121.095 121.223 -0.040 0.000 2.034 204 L HA -0.303 4.038 4.340 0.002 0.000 0.217 204 L C 2.625 179.466 176.870 -0.050 0.000 1.077 204 L CA 1.483 56.296 54.840 -0.046 0.000 0.769 204 L CB -0.620 41.420 42.059 -0.030 0.000 0.890 204 L HN 0.316 nan 8.230 nan 0.000 0.435 205 K N -0.616 119.765 120.400 -0.032 0.000 2.147 205 K HA -0.091 4.231 4.320 0.002 0.000 0.205 205 K C 2.068 178.646 176.600 -0.037 0.000 1.049 205 K CA 1.515 57.784 56.287 -0.029 0.000 0.936 205 K CB -0.517 31.976 32.500 -0.012 0.000 0.722 205 K HN 0.347 nan 8.250 nan 0.000 0.446 206 T N 1.124 115.657 114.554 -0.035 0.000 2.942 206 T HA -0.003 4.349 4.350 0.002 0.000 0.265 206 T C 1.558 176.189 174.700 -0.115 0.000 1.062 206 T CA 0.845 62.922 62.100 -0.038 0.000 1.139 206 T CB 0.092 68.969 68.868 0.015 0.000 0.883 206 T HN 0.224 nan 8.240 nan 0.000 0.468 207 K N 0.937 121.254 120.400 -0.139 0.000 2.515 207 K HA -0.012 4.310 4.320 0.002 0.000 0.196 207 K C 1.947 178.423 176.600 -0.206 0.000 1.038 207 K CA 0.448 56.608 56.287 -0.213 0.000 0.967 207 K CB 0.050 32.446 32.500 -0.174 0.000 0.780 207 K HN 0.128 nan 8.250 nan 0.000 0.483 208 E N 1.010 121.123 120.200 -0.144 0.000 2.274 208 E HA -0.081 4.270 4.350 0.002 0.000 0.194 208 E C 1.068 177.579 176.600 -0.148 0.000 0.996 208 E CA 1.097 57.424 56.400 -0.121 0.000 0.840 208 E CB 0.188 29.843 29.700 -0.074 0.000 0.772 208 E HN 0.224 nan 8.360 nan 0.000 0.491 209 N N -1.348 117.240 118.700 -0.186 0.000 2.360 209 N HA 0.145 4.886 4.740 0.002 0.000 0.211 209 N C -0.182 175.082 175.510 -0.409 0.000 1.147 209 N CA 0.069 53.007 53.050 -0.186 0.000 0.866 209 N CB 1.110 39.550 38.487 -0.077 0.000 1.206 209 N HN 0.078 nan 8.380 nan 0.000 0.478 210 L N -0.421 120.458 121.223 -0.573 0.000 2.319 210 L HA 0.555 4.897 4.340 0.002 0.000 0.267 210 L C 1.415 177.492 176.870 -1.321 0.000 1.011 210 L CA -0.503 53.682 54.840 -1.093 0.000 0.818 210 L CB 1.640 43.409 42.059 -0.484 0.000 1.316 210 L HN 0.217 nan 8.230 nan 0.000 0.432 211 G N 1.335 108.918 108.800 -2.028 0.000 2.601 211 G HA2 -0.414 3.548 3.960 0.002 0.000 0.306 211 G HA3 -0.414 3.548 3.960 0.002 0.000 0.306 211 G C 1.003 175.338 174.900 -0.942 0.000 1.172 211 G CA 0.821 44.742 45.100 -1.964 0.000 0.966 211 G HN 0.837 nan 8.290 nan 0.000 0.542 212 S N 1.006 116.432 115.700 -0.458 0.000 2.442 212 S HA 0.147 4.619 4.470 0.002 0.000 0.236 212 S C 2.465 176.943 174.600 -0.203 0.000 1.007 212 S CA 1.725 59.859 58.200 -0.110 0.000 0.965 212 S CB -0.697 62.465 63.200 -0.063 0.000 0.773 212 S HN 1.968 nan 8.310 nan 0.000 0.504 213 G N 0.371 108.926 108.800 -0.408 0.000 2.498 213 G HA2 -0.028 3.933 3.960 0.002 0.000 0.219 213 G HA3 -0.028 3.933 3.960 0.002 0.000 0.219 213 G C 0.848 175.567 174.900 -0.302 0.000 1.119 213 G CA 0.432 45.320 45.100 -0.353 0.000 0.766 213 G HN 0.542 nan 8.290 nan 0.000 0.552 214 F N 0.661 120.450 119.950 -0.268 0.000 2.367 214 F HA 0.236 4.763 4.527 0.001 0.000 0.298 214 F C 2.486 177.969 175.800 -0.528 0.000 1.094 214 F CA -0.670 57.022 58.000 -0.512 0.000 1.409 214 F CB -0.421 38.313 39.000 -0.444 0.000 1.064 214 F HN 0.095 nan 8.300 nan 0.000 0.528 215 I N 0.051 120.616 120.570 -0.007 0.000 2.118 215 I HA -0.374 3.797 4.170 0.002 0.000 0.241 215 I C 2.631 178.726 176.117 -0.037 0.000 1.070 215 I CA 1.976 63.275 61.300 -0.001 0.000 1.327 215 I CB -0.820 37.162 38.000 -0.031 0.000 1.034 215 I HN 0.190 nan 8.210 nan 0.000 0.405 216 S N 0.989 116.651 115.700 -0.064 0.000 2.419 216 S HA -0.174 4.298 4.470 0.002 0.000 0.233 216 S C 1.963 176.537 174.600 -0.044 0.000 1.016 216 S CA 0.919 59.093 58.200 -0.044 0.000 0.974 216 S CB -0.677 62.494 63.200 -0.048 0.000 0.786 216 S HN 0.382 nan 8.310 nan 0.000 0.492 217 L N 0.226 121.379 121.223 -0.117 0.000 2.072 217 L HA 0.217 4.559 4.340 0.002 0.000 0.205 217 L C 1.840 178.734 176.870 0.040 0.000 1.079 217 L CA 1.677 56.454 54.840 -0.105 0.000 0.752 217 L CB -0.753 41.167 42.059 -0.231 0.000 0.906 217 L HN 0.252 nan 8.230 nan 0.000 0.436 218 F N -0.198 119.774 119.950 0.037 0.000 2.512 218 F HA 0.168 4.696 4.527 0.001 0.000 0.296 218 F C 1.323 177.118 175.800 -0.009 0.000 1.110 218 F CA -0.291 57.709 58.000 0.001 0.000 1.446 218 F CB -1.117 37.897 39.000 0.022 0.000 1.092 218 F HN -0.010 nan 8.300 nan 0.000 0.554 219 R N 0.970 121.568 120.500 0.163 0.000 2.526 219 R HA 0.170 4.511 4.340 0.002 0.000 0.319 219 R C 1.346 177.683 176.300 0.060 0.000 0.888 219 R CA 1.044 57.195 56.100 0.084 0.000 1.127 219 R CB -0.637 29.688 30.300 0.041 0.000 0.888 219 R HN 0.498 nan 8.270 nan 0.000 0.410 220 G N 3.046 111.872 108.800 0.044 0.000 2.186 220 G HA2 -0.321 3.640 3.960 0.002 0.000 0.266 220 G HA3 -0.321 3.640 3.960 0.002 0.000 0.266 220 G C -0.160 174.750 174.900 0.018 0.000 0.982 220 G CA 0.652 45.766 45.100 0.023 0.000 0.670 220 G HN 0.540 nan 8.290 nan 0.000 0.533 221 K N 0.096 120.513 120.400 0.029 0.000 2.098 221 K HA 0.480 4.801 4.320 0.002 0.000 0.257 221 K C 0.371 176.951 176.600 -0.033 0.000 0.999 221 K CA -0.573 55.718 56.287 0.008 0.000 0.924 221 K CB 1.413 33.934 32.500 0.034 0.000 1.028 221 K HN 0.264 nan 8.250 nan 0.000 0.466 222 K N 1.700 122.070 120.400 -0.049 0.000 2.123 222 K HA 0.336 4.658 4.320 0.002 0.000 0.248 222 K C -0.316 176.211 176.600 -0.122 0.000 0.969 222 K CA -0.622 55.623 56.287 -0.069 0.000 0.882 222 K CB 0.829 33.303 32.500 -0.043 0.000 1.080 222 K HN 0.477 nan 8.250 nan 0.000 0.441 223 I N 4.233 124.715 120.570 -0.147 0.000 2.347 223 I HA 0.045 4.217 4.170 0.002 0.000 0.294 223 I C -0.419 175.622 176.117 -0.126 0.000 1.090 223 I CA 0.095 61.257 61.300 -0.230 0.000 1.314 223 I CB 0.241 38.121 38.000 -0.200 0.000 1.423 223 I HN 0.664 nan 8.210 nan 0.000 0.503 224 D N 2.026 122.337 120.400 -0.147 0.000 2.677 224 D HA 0.200 4.842 4.640 0.002 0.000 0.298 224 D C -0.026 176.329 176.300 0.092 0.000 1.250 224 D CA -0.667 53.339 54.000 0.010 0.000 0.888 224 D CB 0.600 41.402 40.800 0.004 0.000 1.397 224 D HN 0.213 nan 8.370 nan 0.000 0.461 225 D N -0.371 120.119 120.400 0.150 0.000 2.158 225 D HA -0.111 4.530 4.640 0.002 0.000 0.197 225 D C 0.719 177.098 176.300 0.131 0.000 0.995 225 D CA 1.611 55.720 54.000 0.181 0.000 0.846 225 D CB -0.160 40.704 40.800 0.106 0.000 0.941 225 D HN 0.429 nan 8.370 nan 0.000 0.456 226 D N -0.157 120.283 120.400 0.066 0.000 2.097 226 D HA -0.125 4.517 4.640 0.002 0.000 0.195 226 D C 1.856 178.177 176.300 0.036 0.000 0.989 226 D CA 0.447 54.474 54.000 0.045 0.000 0.827 226 D CB -0.284 40.530 40.800 0.024 0.000 0.966 226 D HN 0.088 nan 8.370 nan 0.000 0.456 227 L N -0.391 120.819 121.223 -0.022 0.000 2.017 227 L HA -0.119 4.223 4.340 0.002 0.000 0.208 227 L C 1.792 178.627 176.870 -0.057 0.000 1.073 227 L CA 1.572 56.366 54.840 -0.077 0.000 0.745 227 L CB -0.529 41.397 42.059 -0.222 0.000 0.894 227 L HN -0.049 nan 8.230 nan 0.000 0.432 228 F N 0.272 120.241 119.950 0.032 0.000 2.216 228 F HA -0.173 4.355 4.527 0.002 0.000 0.300 228 F C 2.603 178.421 175.800 0.029 0.000 1.085 228 F CA 1.630 59.643 58.000 0.022 0.000 1.326 228 F CB -0.621 38.377 39.000 -0.004 0.000 1.027 228 F HN 0.324 nan 8.300 nan 0.000 0.497 229 E N 0.539 120.857 120.200 0.196 0.000 2.047 229 E HA -0.209 4.143 4.350 0.002 0.000 0.191 229 E C 1.955 178.614 176.600 0.098 0.000 0.987 229 E CA 1.496 57.970 56.400 0.123 0.000 0.799 229 E CB -0.064 29.689 29.700 0.088 0.000 0.752 229 E HN 0.500 nan 8.360 nan 0.000 0.449 230 E N 0.479 120.730 120.200 0.085 0.000 2.077 230 E HA -0.201 4.150 4.350 0.002 0.000 0.193 230 E C 2.267 178.919 176.600 0.086 0.000 0.989 230 E CA 0.892 57.334 56.400 0.070 0.000 0.800 230 E CB -0.172 29.562 29.700 0.057 0.000 0.746 230 E HN 0.210 nan 8.360 nan 0.000 0.452 231 L N 1.791 123.083 121.223 0.114 0.000 2.046 231 L HA -0.199 4.142 4.340 0.002 0.000 0.208 231 L C 2.310 179.248 176.870 0.113 0.000 1.077 231 L CA 1.965 56.878 54.840 0.122 0.000 0.747 231 L CB -0.380 41.780 42.059 0.170 0.000 0.896 231 L HN 0.071 nan 8.230 nan 0.000 0.432 232 E N -0.567 119.705 120.200 0.121 0.000 2.118 232 E HA -0.278 4.073 4.350 0.002 0.000 0.195 232 E C 1.982 178.629 176.600 0.078 0.000 0.992 232 E CA 1.594 58.050 56.400 0.094 0.000 0.804 232 E CB -0.107 29.645 29.700 0.087 0.000 0.741 232 E HN 0.690 nan 8.360 nan 0.000 0.458 233 E N 0.022 120.267 120.200 0.075 0.000 2.072 233 E HA -0.194 4.158 4.350 0.002 0.000 0.191 233 E C 2.267 178.905 176.600 0.063 0.000 0.985 233 E CA 1.036 57.472 56.400 0.060 0.000 0.801 233 E CB 0.024 29.754 29.700 0.051 0.000 0.750 233 E HN 0.368 nan 8.360 nan 0.000 0.452 234 Q N 0.218 120.065 119.800 0.079 0.000 2.119 234 Q HA -0.117 4.224 4.340 0.002 0.000 0.201 234 Q C 2.337 178.400 176.000 0.105 0.000 0.972 234 Q CA 0.803 56.658 55.803 0.086 0.000 0.847 234 Q CB 0.019 28.828 28.738 0.119 0.000 0.903 234 Q HN 0.310 nan 8.270 nan 0.000 0.433 235 L N 0.275 121.574 121.223 0.127 0.000 2.017 235 L HA -0.214 4.127 4.340 0.002 0.000 0.208 235 L C 2.288 179.209 176.870 0.085 0.000 1.073 235 L CA 1.039 55.950 54.840 0.118 0.000 0.745 235 L CB -0.374 41.745 42.059 0.099 0.000 0.894 235 L HN 0.237 nan 8.230 nan 0.000 0.432 236 L N -0.634 120.631 121.223 0.070 0.000 2.083 236 L HA -0.223 4.119 4.340 0.002 0.000 0.209 236 L C 2.469 179.371 176.870 0.054 0.000 1.083 236 L CA 1.229 56.104 54.840 0.058 0.000 0.752 236 L CB -0.422 41.666 42.059 0.048 0.000 0.899 236 L HN 0.219 nan 8.230 nan 0.000 0.433 237 I N 0.225 120.824 120.570 0.049 0.000 2.286 237 I HA -0.261 3.910 4.170 0.002 0.000 0.248 237 I C 2.442 178.584 176.117 0.042 0.000 1.115 237 I CA 1.199 62.523 61.300 0.039 0.000 1.392 237 I CB -0.330 37.688 38.000 0.030 0.000 1.065 237 I HN 0.188 nan 8.210 nan 0.000 0.418 238 A N -0.800 122.051 122.820 0.052 0.000 2.252 238 A HA -0.090 4.231 4.320 0.002 0.000 0.207 238 A C 0.720 178.356 177.584 0.086 0.000 1.194 238 A CA 0.481 52.554 52.037 0.061 0.000 0.809 238 A CB -0.281 18.757 19.000 0.063 0.000 0.814 238 A HN 0.501 nan 8.150 nan 0.000 0.482 239 D N -2.281 118.166 120.400 0.077 0.000 2.907 239 D HA -0.139 4.502 4.640 0.002 0.000 0.226 239 D C 0.842 177.206 176.300 0.108 0.000 1.141 239 D CA 0.891 54.940 54.000 0.081 0.000 0.779 239 D CB -1.628 39.215 40.800 0.072 0.000 1.095 239 D HN 0.244 nan 8.370 nan 0.000 0.430 240 V N -0.547 119.439 119.914 0.120 0.000 2.720 240 V HA 0.039 4.161 4.120 0.002 0.000 0.256 240 V C 1.581 177.738 176.094 0.105 0.000 1.082 240 V CA 1.729 64.118 62.300 0.147 0.000 1.101 240 V CB -0.572 31.321 31.823 0.115 0.000 0.693 240 V HN 0.728 nan 8.190 nan 0.000 0.479 241 G N -1.164 107.681 108.800 0.075 0.000 2.785 241 G HA2 -0.118 3.844 3.960 0.002 0.000 0.686 241 G HA3 -0.118 3.844 3.960 0.002 0.000 0.686 241 G C 0.097 175.019 174.900 0.037 0.000 1.155 241 G CA -0.455 44.676 45.100 0.051 0.000 0.760 241 G HN 0.020 nan 8.290 nan 0.000 0.624 242 V N 1.783 121.712 119.914 0.026 0.000 2.287 242 V HA -0.215 3.906 4.120 0.002 0.000 0.248 242 V C 2.675 178.774 176.094 0.008 0.000 1.053 242 V CA 3.078 65.388 62.300 0.017 0.000 1.027 242 V CB -0.712 31.119 31.823 0.013 0.000 0.646 242 V HN 0.868 nan 8.190 nan 0.000 0.447 243 E N -0.164 120.035 120.200 -0.001 0.000 2.077 243 E HA -0.179 4.172 4.350 0.002 0.000 0.193 243 E C 2.271 178.867 176.600 -0.007 0.000 0.989 243 E CA 1.790 58.183 56.400 -0.012 0.000 0.800 243 E CB -0.332 29.350 29.700 -0.029 0.000 0.746 243 E HN 0.591 nan 8.360 nan 0.000 0.452 244 T N 0.457 115.014 114.554 0.006 0.000 2.904 244 T HA -0.087 4.265 4.350 0.002 0.000 0.267 244 T C 2.011 176.723 174.700 0.020 0.000 1.059 244 T CA 1.382 63.495 62.100 0.022 0.000 1.137 244 T CB -0.256 68.646 68.868 0.058 0.000 0.879 244 T HN 0.140 nan 8.240 nan 0.000 0.467 245 T N 1.588 116.156 114.554 0.022 0.000 2.746 245 T HA -0.072 4.280 4.350 0.002 0.000 0.267 245 T C 2.043 176.745 174.700 0.003 0.000 1.039 245 T CA 0.998 63.109 62.100 0.019 0.000 1.142 245 T CB -0.132 68.755 68.868 0.031 0.000 0.866 245 T HN 0.316 nan 8.240 nan 0.000 0.444 246 R N 1.139 121.637 120.500 -0.004 0.000 2.081 246 R HA -0.085 4.256 4.340 0.002 0.000 0.235 246 R C 2.470 178.752 176.300 -0.030 0.000 1.131 246 R CA 1.616 57.704 56.100 -0.020 0.000 0.960 246 R CB -0.161 30.127 30.300 -0.020 0.000 0.856 246 R HN 0.284 nan 8.270 nan 0.000 0.436 247 K N 0.529 120.917 120.400 -0.020 0.000 2.026 247 K HA -0.151 4.171 4.320 0.002 0.000 0.208 247 K C 2.084 178.670 176.600 -0.023 0.000 1.048 247 K CA 1.774 58.049 56.287 -0.020 0.000 0.929 247 K CB -0.148 32.348 32.500 -0.008 0.000 0.713 247 K HN 0.220 nan 8.250 nan 0.000 0.439 248 I N 1.270 121.830 120.570 -0.016 0.000 2.142 248 I HA -0.306 3.865 4.170 0.002 0.000 0.240 248 I C 2.274 178.374 176.117 -0.029 0.000 1.078 248 I CA 0.873 62.161 61.300 -0.020 0.000 1.343 248 I CB -0.291 37.696 38.000 -0.023 0.000 1.046 248 I HN 0.206 nan 8.210 nan 0.000 0.405 249 I N 0.642 121.191 120.570 -0.035 0.000 2.208 249 I HA -0.255 3.917 4.170 0.002 0.000 0.245 249 I C 2.625 178.647 176.117 -0.158 0.000 1.097 249 I CA 1.810 63.068 61.300 -0.071 0.000 1.363 249 I CB -1.655 36.300 38.000 -0.074 0.000 1.051 249 I HN 0.277 nan 8.210 nan 0.000 0.413 250 T N 1.542 116.023 114.554 -0.123 0.000 2.674 250 T HA -0.133 4.219 4.350 0.002 0.000 0.265 250 T C 1.724 176.361 174.700 -0.105 0.000 1.039 250 T CA 1.423 63.446 62.100 -0.129 0.000 1.150 250 T CB -0.243 68.573 68.868 -0.086 0.000 0.864 250 T HN 0.302 nan 8.240 nan 0.000 0.427 251 N N 1.177 119.837 118.700 -0.066 0.000 2.223 251 N HA -0.029 4.713 4.740 0.002 0.000 0.185 251 N C 1.763 177.249 175.510 -0.041 0.000 1.016 251 N CA 0.612 53.635 53.050 -0.045 0.000 0.863 251 N CB -0.455 38.017 38.487 -0.026 0.000 0.983 251 N HN 0.210 nan 8.380 nan 0.000 0.429 252 L N 1.436 122.636 121.223 -0.038 0.000 2.027 252 L HA -0.057 4.285 4.340 0.002 0.000 0.206 252 L C 2.035 178.906 176.870 0.002 0.000 1.074 252 L CA 1.656 56.500 54.840 0.008 0.000 0.745 252 L CB -1.181 40.923 42.059 0.076 0.000 0.898 252 L HN 0.046 nan 8.230 nan 0.000 0.433 253 T N -0.223 114.242 114.554 -0.148 0.000 2.635 253 T HA -0.229 4.122 4.350 0.002 0.000 0.267 253 T C 1.654 176.303 174.700 -0.085 0.000 1.040 253 T CA 2.005 63.960 62.100 -0.241 0.000 1.156 253 T CB -0.282 68.334 68.868 -0.421 0.000 0.863 253 T HN 0.498 nan 8.240 nan 0.000 0.430 254 E N 0.518 120.671 120.200 -0.079 0.000 2.031 254 E HA -0.066 4.286 4.350 0.002 0.000 0.193 254 E C 2.662 179.249 176.600 -0.021 0.000 0.994 254 E CA 0.978 57.350 56.400 -0.046 0.000 0.800 254 E CB -0.536 29.137 29.700 -0.046 0.000 0.752 254 E HN 0.536 nan 8.360 nan 0.000 0.447 255 G N 1.280 110.071 108.800 -0.015 0.000 2.442 255 G HA2 -0.273 3.688 3.960 0.002 0.000 0.219 255 G HA3 -0.273 3.688 3.960 0.002 0.000 0.219 255 G C 1.699 176.601 174.900 0.003 0.000 1.141 255 G CA 0.956 46.052 45.100 -0.006 0.000 0.763 255 G HN 0.343 nan 8.290 nan 0.000 0.554 256 A N 1.060 123.891 122.820 0.018 0.000 1.969 256 A HA 0.038 4.360 4.320 0.002 0.000 0.218 256 A C 2.719 180.315 177.584 0.020 0.000 1.169 256 A CA 2.347 54.401 52.037 0.028 0.000 0.635 256 A CB -0.525 18.526 19.000 0.086 0.000 0.810 256 A HN 0.701 nan 8.150 nan 0.000 0.445 257 S N -0.463 115.246 115.700 0.015 0.000 2.414 257 S HA -0.087 4.385 4.470 0.002 0.000 0.227 257 S C 1.924 176.524 174.600 0.000 0.000 1.022 257 S CA 0.618 58.822 58.200 0.007 0.000 0.958 257 S CB -0.308 62.891 63.200 -0.001 0.000 0.797 257 S HN 0.494 nan 8.310 nan 0.000 0.493 258 R N 2.067 122.565 120.500 -0.003 0.000 2.096 258 R HA 0.128 4.470 4.340 0.002 0.000 0.235 258 R C 1.646 177.944 176.300 -0.002 0.000 1.127 258 R CA 1.188 57.286 56.100 -0.004 0.000 0.968 258 R CB -0.668 29.628 30.300 -0.006 0.000 0.861 258 R HN 0.536 nan 8.270 nan 0.000 0.440 259 K N 0.804 121.203 120.400 -0.001 0.000 2.374 259 K HA 0.055 4.376 4.320 0.002 0.000 0.196 259 K C -0.195 176.404 176.600 -0.003 0.000 1.023 259 K CA -0.119 56.167 56.287 -0.002 0.000 1.103 259 K CB 0.289 32.788 32.500 -0.002 0.000 0.848 259 K HN 0.086 nan 8.250 nan 0.000 0.528 260 Q N 1.027 120.826 119.800 -0.001 0.000 2.435 260 Q HA -0.186 4.156 4.340 0.002 0.000 0.312 260 Q C -0.839 175.158 176.000 -0.006 0.000 1.333 260 Q CA 0.408 56.210 55.803 -0.001 0.000 0.883 260 Q CB -1.760 26.977 28.738 -0.002 0.000 1.170 260 Q HN 0.352 nan 8.270 nan 0.000 0.443 261 L N -0.316 120.901 121.223 -0.010 0.000 2.439 261 L HA 0.197 4.538 4.340 0.002 0.000 0.269 261 L C 1.659 178.510 176.870 -0.031 0.000 1.179 261 L CA -0.029 54.797 54.840 -0.024 0.000 0.828 261 L CB 0.525 42.561 42.059 -0.039 0.000 1.106 261 L HN 0.312 nan 8.230 nan 0.000 0.467 262 R N 0.054 120.531 120.500 -0.038 0.000 2.243 262 R HA 0.161 4.503 4.340 0.002 0.000 0.193 262 R C -0.473 175.790 176.300 -0.062 0.000 0.933 262 R CA -0.172 55.904 56.100 -0.041 0.000 1.105 262 R CB 0.464 30.748 30.300 -0.026 0.000 1.169 262 R HN 0.622 nan 8.270 nan 0.000 0.599 263 D N 1.067 121.429 120.400 -0.062 0.000 2.264 263 D HA 0.216 4.857 4.640 0.002 0.000 0.250 263 D C 0.651 176.876 176.300 -0.124 0.000 1.113 263 D CA 0.007 53.965 54.000 -0.071 0.000 0.871 263 D CB 1.906 42.681 40.800 -0.041 0.000 1.167 263 D HN 0.059 nan 8.370 nan 0.000 0.447 264 A N 3.158 125.881 122.820 -0.161 0.000 1.972 264 A HA -0.216 4.106 4.320 0.002 0.000 0.219 264 A C 1.807 179.201 177.584 -0.317 0.000 1.169 264 A CA 1.357 53.199 52.037 -0.326 0.000 0.635 264 A CB -0.336 18.504 19.000 -0.267 0.000 0.810 264 A HN 0.554 nan 8.150 nan 0.000 0.446 265 E N 0.054 120.222 120.200 -0.053 0.000 2.187 265 E HA -0.179 4.172 4.350 0.002 0.000 0.199 265 E C 2.027 178.667 176.600 0.066 0.000 1.004 265 E CA 1.415 57.863 56.400 0.081 0.000 0.813 265 E CB -0.388 29.348 29.700 0.060 0.000 0.736 265 E HN 0.647 nan 8.360 nan 0.000 0.468 266 A N 0.241 123.045 122.820 -0.027 0.000 2.121 266 A HA -0.068 4.254 4.320 0.002 0.000 0.218 266 A C 1.943 179.527 177.584 0.001 0.000 1.154 266 A CA 0.619 52.662 52.037 0.010 0.000 0.679 266 A CB -0.414 18.575 19.000 -0.019 0.000 0.795 266 A HN 0.197 nan 8.150 nan 0.000 0.458 267 L N -1.821 119.289 121.223 -0.188 0.000 2.362 267 L HA -0.171 4.170 4.340 0.002 0.000 0.219 267 L C 2.386 179.321 176.870 0.109 0.000 1.134 267 L CA 1.188 55.886 54.840 -0.237 0.000 0.807 267 L CB -0.640 40.931 42.059 -0.812 0.000 0.927 267 L HN 0.638 nan 8.230 nan 0.000 0.447 268 Y N 1.113 121.550 120.300 0.227 0.000 2.097 268 Y HA -0.234 4.318 4.550 0.004 0.000 0.282 268 Y C 2.348 178.427 175.900 0.297 0.000 1.152 268 Y CA 1.795 60.165 58.100 0.450 0.000 1.136 268 Y CB -0.597 38.133 38.460 0.450 0.000 0.975 268 Y HN 0.062 nan 8.280 nan 0.000 0.498 269 G N 0.408 109.428 108.800 0.367 0.000 2.422 269 G HA2 -0.209 3.752 3.960 0.002 0.000 0.218 269 G HA3 -0.209 3.752 3.960 0.002 0.000 0.218 269 G C 1.659 176.555 174.900 -0.006 0.000 1.146 269 G CA 1.110 46.290 45.100 0.133 0.000 0.769 269 G HN 0.472 nan 8.290 nan 0.000 0.547 270 L N -0.291 120.949 121.223 0.027 0.000 2.093 270 L HA 0.037 4.378 4.340 0.002 0.000 0.208 270 L C 2.857 179.710 176.870 -0.027 0.000 1.085 270 L CA 0.493 55.329 54.840 -0.007 0.000 0.755 270 L CB -0.348 41.710 42.059 -0.001 0.000 0.904 270 L HN 0.190 nan 8.230 nan 0.000 0.435 271 L N -0.203 121.022 121.223 0.002 0.000 2.093 271 L HA -0.204 4.137 4.340 0.002 0.000 0.208 271 L C 2.698 179.536 176.870 -0.053 0.000 1.085 271 L CA 1.131 55.993 54.840 0.037 0.000 0.755 271 L CB -0.365 41.755 42.059 0.102 0.000 0.904 271 L HN 0.232 nan 8.230 nan 0.000 0.435 272 K N 0.339 120.511 120.400 -0.381 0.000 2.057 272 K HA -0.268 4.053 4.320 0.002 0.000 0.207 272 K C 2.061 178.394 176.600 -0.445 0.000 1.049 272 K CA 1.840 57.516 56.287 -1.019 0.000 0.931 272 K CB 0.021 31.871 32.500 -1.083 0.000 0.714 272 K HN 0.293 nan 8.250 nan 0.000 0.440 273 E N 0.329 120.390 120.200 -0.231 0.000 2.047 273 E HA -0.249 4.103 4.350 0.002 0.000 0.191 273 E C 1.912 178.479 176.600 -0.056 0.000 0.987 273 E CA 1.427 57.758 56.400 -0.115 0.000 0.799 273 E CB -0.044 29.615 29.700 -0.069 0.000 0.752 273 E HN 0.261 nan 8.360 nan 0.000 0.449 274 E N 0.621 120.797 120.200 -0.040 0.000 2.038 274 E HA -0.194 4.157 4.350 0.002 0.000 0.195 274 E C 2.036 178.660 176.600 0.041 0.000 1.000 274 E CA 1.918 58.318 56.400 -0.000 0.000 0.803 274 E CB -0.216 29.481 29.700 -0.005 0.000 0.750 274 E HN 0.357 nan 8.360 nan 0.000 0.448 275 M N -0.700 118.928 119.600 0.047 0.000 2.319 275 M HA 0.047 4.529 4.480 0.002 0.000 0.265 275 M C 2.194 178.676 176.300 0.304 0.000 1.068 275 M CA 1.303 56.695 55.300 0.154 0.000 1.118 275 M CB -0.162 32.478 32.600 0.067 0.000 1.395 275 M HN 0.280 nan 8.290 nan 0.000 0.435 276 G N 0.327 109.205 108.800 0.130 0.000 2.408 276 G HA2 -0.180 3.781 3.960 0.002 0.000 0.217 276 G HA3 -0.180 3.781 3.960 0.002 0.000 0.217 276 G C 1.327 176.294 174.900 0.111 0.000 1.150 276 G CA 0.655 45.823 45.100 0.114 0.000 0.776 276 G HN 0.483 nan 8.290 nan 0.000 0.542 277 E N 0.125 120.374 120.200 0.082 0.000 2.077 277 E HA -0.076 4.276 4.350 0.002 0.000 0.193 277 E C 2.482 179.143 176.600 0.101 0.000 0.989 277 E CA 0.646 57.087 56.400 0.069 0.000 0.800 277 E CB -0.166 29.561 29.700 0.045 0.000 0.746 277 E HN 0.477 nan 8.360 nan 0.000 0.452 278 I N 1.142 121.802 120.570 0.151 0.000 2.163 278 I HA -0.302 3.869 4.170 0.002 0.000 0.243 278 I C 2.329 178.541 176.117 0.158 0.000 1.085 278 I CA 1.200 62.603 61.300 0.172 0.000 1.347 278 I CB -0.244 37.922 38.000 0.277 0.000 1.044 278 I HN 0.116 nan 8.210 nan 0.000 0.408 279 L N 0.244 121.587 121.223 0.200 0.000 2.217 279 L HA -0.083 4.258 4.340 0.002 0.000 0.211 279 L C 2.803 179.766 176.870 0.155 0.000 1.107 279 L CA 0.810 55.751 54.840 0.169 0.000 0.783 279 L CB -0.727 41.466 42.059 0.224 0.000 0.919 279 L HN 0.216 nan 8.230 nan 0.000 0.442 280 A N 0.605 123.487 122.820 0.103 0.000 1.972 280 A HA -0.203 4.118 4.320 0.002 0.000 0.219 280 A C 2.239 179.857 177.584 0.056 0.000 1.169 280 A CA 1.475 53.545 52.037 0.055 0.000 0.635 280 A CB -0.313 18.708 19.000 0.035 0.000 0.810 280 A HN 0.345 nan 8.150 nan 0.000 0.446 281 K N -0.400 120.038 120.400 0.063 0.000 2.442 281 K HA -0.001 4.321 4.320 0.002 0.000 0.198 281 K C 0.644 177.274 176.600 0.050 0.000 1.042 281 K CA 1.199 57.515 56.287 0.049 0.000 0.958 281 K CB -0.039 32.488 32.500 0.045 0.000 0.766 281 K HN 0.541 nan 8.250 nan 0.000 0.474 282 V N -2.409 117.548 119.914 0.071 0.000 2.838 282 V HA 0.220 4.342 4.120 0.002 0.000 0.363 282 V C -0.121 176.052 176.094 0.132 0.000 1.324 282 V CA -0.390 61.946 62.300 0.060 0.000 1.220 282 V CB 0.549 32.374 31.823 0.003 0.000 1.328 282 V HN -0.107 nan 8.190 nan 0.000 0.595 283 D N 1.258 121.729 120.400 0.118 0.000 2.342 283 D HA 0.100 4.741 4.640 0.002 0.000 0.221 283 D C 0.780 177.102 176.300 0.036 0.000 1.101 283 D CA 0.067 54.130 54.000 0.105 0.000 0.837 283 D CB 0.346 41.142 40.800 -0.007 0.000 0.938 283 D HN 0.746 nan 8.370 nan 0.000 0.508 284 E N 1.886 122.106 120.200 0.034 0.000 2.328 284 E HA 0.070 4.422 4.350 0.002 0.000 0.265 284 E C -2.085 174.511 176.600 -0.007 0.000 1.057 284 E CA -1.558 54.848 56.400 0.010 0.000 0.916 284 E CB 0.686 30.397 29.700 0.019 0.000 0.993 284 E HN 0.165 nan 8.360 nan 0.000 0.446 285 P HA -0.012 nan 4.420 nan 0.000 0.274 285 P C -0.604 176.664 177.300 -0.053 0.000 1.231 285 P CA -0.480 62.576 63.100 -0.072 0.000 0.790 285 P CB 0.692 32.346 31.700 -0.076 0.000 0.951 286 L N 2.693 123.866 121.223 -0.082 0.000 2.410 286 L HA 0.283 4.625 4.340 0.002 0.000 0.273 286 L C 0.042 176.882 176.870 -0.051 0.000 1.144 286 L CA 0.329 55.160 54.840 -0.016 0.000 0.863 286 L CB -0.608 41.490 42.059 0.065 0.000 1.140 286 L HN 0.342 nan 8.230 nan 0.000 0.463 287 N N 4.163 122.808 118.700 -0.091 0.000 2.564 287 N HA 0.171 4.913 4.740 0.002 0.000 0.248 287 N C 0.020 175.258 175.510 -0.454 0.000 0.986 287 N CA -0.295 52.656 53.050 -0.164 0.000 0.921 287 N CB 1.492 39.940 38.487 -0.065 0.000 1.136 287 N HN 0.548 nan 8.380 nan 0.000 0.509 288 V N 0.092 119.562 119.914 -0.739 0.000 3.421 288 V HA 0.392 4.514 4.120 0.002 0.000 0.316 288 V C 0.481 176.135 176.094 -0.734 0.000 1.347 288 V CA -0.175 61.220 62.300 -1.509 0.000 1.183 288 V CB -0.802 30.103 31.823 -1.530 0.000 1.092 288 V HN 0.396 nan 8.190 nan 0.000 0.433 289 E N 0.911 120.899 120.200 -0.354 0.000 2.318 289 E HA 0.585 4.936 4.350 0.002 0.000 0.265 289 E C 1.132 177.695 176.600 -0.061 0.000 1.069 289 E CA -0.102 56.196 56.400 -0.169 0.000 0.893 289 E CB 1.144 30.777 29.700 -0.112 0.000 1.076 289 E HN 0.502 nan 8.360 nan 0.000 0.414 290 G N 1.349 110.122 108.800 -0.045 0.000 2.143 290 G HA2 -0.227 3.734 3.960 0.002 0.000 0.248 290 G HA3 -0.227 3.734 3.960 0.002 0.000 0.248 290 G C -0.062 174.833 174.900 -0.009 0.000 0.991 290 G CA 0.215 45.306 45.100 -0.015 0.000 0.689 290 G HN 0.213 nan 8.290 nan 0.000 0.522 291 K N -0.691 119.694 120.400 -0.024 0.000 2.352 291 K HA 0.886 5.207 4.320 0.002 0.000 0.240 291 K C -0.205 176.360 176.600 -0.059 0.000 1.017 291 K CA -0.333 55.911 56.287 -0.070 0.000 0.851 291 K CB 2.094 34.443 32.500 -0.252 0.000 1.261 291 K HN 0.897 nan 8.250 nan 0.000 0.451 292 A N 2.233 125.021 122.820 -0.053 0.000 3.127 292 A HA 0.387 4.709 4.320 0.002 0.000 0.319 292 A C -2.546 175.025 177.584 -0.023 0.000 1.104 292 A CA -1.013 51.005 52.037 -0.031 0.000 0.802 292 A CB 0.418 19.406 19.000 -0.020 0.000 1.193 292 A HN 0.350 nan 8.150 nan 0.000 0.479 293 P HA 0.534 nan 4.420 nan 0.000 0.288 293 P C -0.777 176.459 177.300 -0.106 0.000 1.297 293 P CA -0.839 62.241 63.100 -0.034 0.000 0.864 293 P CB 1.158 32.854 31.700 -0.006 0.000 1.237 294 F N 1.078 120.851 119.950 -0.295 0.000 2.445 294 F HA 0.264 4.790 4.527 -0.002 0.000 0.359 294 F C -0.474 175.236 175.800 -0.150 0.000 1.101 294 F CA -0.181 57.527 58.000 -0.486 0.000 1.177 294 F CB 0.384 39.148 39.000 -0.393 0.000 1.110 294 F HN -0.085 nan 8.300 nan 0.000 0.522 295 V N 8.407 128.289 119.914 -0.054 0.000 2.383 295 V HA 0.291 4.412 4.120 0.002 0.000 0.275 295 V C 0.202 176.335 176.094 0.065 0.000 1.036 295 V CA -0.580 61.770 62.300 0.084 0.000 0.889 295 V CB 1.085 32.958 31.823 0.084 0.000 0.985 295 V HN 0.558 nan 8.190 nan 0.000 0.459 296 I N 5.914 126.580 120.570 0.160 0.000 2.362 296 I HA 0.355 4.527 4.170 0.002 0.000 0.289 296 I C -0.612 175.561 176.117 0.095 0.000 0.994 296 I CA -0.645 60.762 61.300 0.179 0.000 1.158 296 I CB 1.751 39.906 38.000 0.258 0.000 1.315 296 I HN 0.409 nan 8.210 nan 0.000 0.451 297 L N 8.146 129.403 121.223 0.057 0.000 2.262 297 L HA 0.434 4.776 4.340 0.002 0.000 0.288 297 L C -0.308 176.568 176.870 0.010 0.000 1.035 297 L CA -0.164 54.692 54.840 0.027 0.000 0.820 297 L CB 0.702 42.767 42.059 0.011 0.000 1.204 297 L HN 0.469 nan 8.230 nan 0.000 0.424 298 M N 6.724 126.322 119.600 -0.003 0.000 2.105 298 M HA 0.341 4.823 4.480 0.002 0.000 0.350 298 M C -0.266 175.980 176.300 -0.090 0.000 1.308 298 M CA -0.236 55.037 55.300 -0.045 0.000 1.108 298 M CB 0.812 33.387 32.600 -0.042 0.000 1.622 298 M HN 0.453 nan 8.290 nan 0.000 0.468 299 V N 1.017 120.825 119.914 -0.177 0.000 3.019 299 V HA 1.151 5.272 4.120 0.002 0.000 0.317 299 V C 0.047 175.795 176.094 -0.576 0.000 1.094 299 V CA -0.375 61.736 62.300 -0.315 0.000 1.000 299 V CB 1.775 33.395 31.823 -0.339 0.000 1.060 299 V HN 1.022 nan 8.190 nan 0.000 0.443 300 G N 0.431 108.755 108.800 -0.792 0.000 2.353 300 G HA2 0.525 4.486 3.960 0.002 0.000 0.308 300 G HA3 0.525 4.486 3.960 0.002 0.000 0.308 300 G C -0.874 173.983 174.900 -0.072 0.000 1.418 300 G CA -0.080 44.608 45.100 -0.686 0.000 0.966 300 G HN 2.098 nan 8.290 nan 0.000 0.638 301 V N -0.800 119.179 119.914 0.107 0.000 3.083 301 V HA 0.637 4.759 4.120 0.002 0.000 0.306 301 V C 0.517 176.650 176.094 0.065 0.000 1.077 301 V CA -1.140 61.261 62.300 0.169 0.000 1.073 301 V CB 1.192 33.113 31.823 0.163 0.000 1.081 301 V HN 0.712 nan 8.190 nan 0.000 0.474 302 N N 1.424 120.162 118.700 0.064 0.000 2.479 302 N HA 0.384 5.125 4.740 0.002 0.000 0.257 302 N C 1.127 176.649 175.510 0.020 0.000 1.232 302 N CA 1.179 54.250 53.050 0.034 0.000 0.920 302 N CB 0.957 39.468 38.487 0.038 0.000 1.105 302 N HN 1.538 nan 8.380 nan 0.000 0.444 303 G N -0.650 108.152 108.800 0.004 0.000 2.157 303 G HA2 -0.265 3.696 3.960 0.002 0.000 0.239 303 G HA3 -0.265 3.696 3.960 0.002 0.000 0.239 303 G C 0.419 175.312 174.900 -0.012 0.000 0.982 303 G CA 0.366 45.465 45.100 -0.002 0.000 0.650 303 G HN 0.694 nan 8.290 nan 0.000 0.527 304 V N -2.579 117.322 119.914 -0.022 0.000 3.214 304 V HA 0.672 4.793 4.120 0.002 0.000 0.330 304 V C 1.588 177.650 176.094 -0.054 0.000 1.403 304 V CA 0.693 62.972 62.300 -0.035 0.000 1.143 304 V CB -0.017 31.782 31.823 -0.040 0.000 1.098 304 V HN 2.126 nan 8.190 nan 0.000 0.463 305 G N 1.469 110.236 108.800 -0.056 0.000 2.225 305 G HA2 -0.282 3.679 3.960 0.002 0.000 0.264 305 G HA3 -0.282 3.679 3.960 0.002 0.000 0.264 305 G C 0.665 175.506 174.900 -0.098 0.000 1.060 305 G CA 0.796 45.851 45.100 -0.076 0.000 0.833 305 G HN 0.549 nan 8.290 nan 0.000 0.498 306 K N -0.770 119.576 120.400 -0.090 0.000 2.026 306 K HA -0.094 4.227 4.320 0.002 0.000 0.208 306 K C 2.624 179.153 176.600 -0.118 0.000 1.048 306 K CA 1.857 58.082 56.287 -0.103 0.000 0.929 306 K CB -0.331 32.116 32.500 -0.088 0.000 0.713 306 K HN 0.392 nan 8.250 nan 0.000 0.439 307 T N 0.861 115.351 114.554 -0.108 0.000 2.759 307 T HA -0.120 4.232 4.350 0.002 0.000 0.269 307 T C 1.949 176.521 174.700 -0.214 0.000 1.042 307 T CA 1.756 63.778 62.100 -0.131 0.000 1.140 307 T CB -0.322 68.488 68.868 -0.096 0.000 0.864 307 T HN 0.265 nan 8.240 nan 0.000 0.455 308 T N 1.599 116.030 114.554 -0.205 0.000 2.904 308 T HA -0.054 4.297 4.350 0.002 0.000 0.267 308 T C 2.264 176.795 174.700 -0.282 0.000 1.059 308 T CA 1.236 63.175 62.100 -0.268 0.000 1.137 308 T CB -0.455 68.296 68.868 -0.196 0.000 0.879 308 T HN 0.395 nan 8.240 nan 0.000 0.467 309 T N 2.128 116.549 114.554 -0.221 0.000 2.821 309 T HA 0.091 4.443 4.350 0.002 0.000 0.267 309 T C 1.933 176.476 174.700 -0.261 0.000 1.046 309 T CA 0.672 62.635 62.100 -0.229 0.000 1.139 309 T CB -0.305 68.452 68.868 -0.186 0.000 0.871 309 T HN 0.331 nan 8.240 nan 0.000 0.454 310 I N 1.230 121.661 120.570 -0.231 0.000 2.226 310 I HA -0.130 4.042 4.170 0.002 0.000 0.245 310 I C 2.861 178.805 176.117 -0.288 0.000 1.100 310 I CA 1.313 62.495 61.300 -0.198 0.000 1.374 310 I CB -0.663 37.255 38.000 -0.137 0.000 1.057 310 I HN 0.311 nan 8.210 nan 0.000 0.413 311 G N 0.737 109.232 108.800 -0.508 0.000 2.421 311 G HA2 -0.221 3.740 3.960 0.002 0.000 0.216 311 G HA3 -0.221 3.740 3.960 0.002 0.000 0.216 311 G C 1.736 176.334 174.900 -0.503 0.000 1.171 311 G CA 0.539 45.073 45.100 -0.942 0.000 0.775 311 G HN 0.305 nan 8.290 nan 0.000 0.543 312 K N -0.118 120.055 120.400 -0.379 0.000 2.057 312 K HA 0.069 4.390 4.320 0.002 0.000 0.207 312 K C 2.524 178.943 176.600 -0.303 0.000 1.049 312 K CA 0.790 56.921 56.287 -0.260 0.000 0.931 312 K CB -0.309 32.041 32.500 -0.250 0.000 0.714 312 K HN 0.255 nan 8.250 nan 0.000 0.440 313 L N 0.500 121.488 121.223 -0.393 0.000 2.046 313 L HA -0.189 4.153 4.340 0.002 0.000 0.208 313 L C 2.625 179.187 176.870 -0.514 0.000 1.077 313 L CA 1.083 55.558 54.840 -0.609 0.000 0.747 313 L CB -0.641 41.114 42.059 -0.507 0.000 0.896 313 L HN 0.222 nan 8.230 nan 0.000 0.432 314 A N -0.132 122.611 122.820 -0.127 0.000 1.883 314 A HA -0.208 4.114 4.320 0.002 0.000 0.217 314 A C 2.392 180.051 177.584 0.126 0.000 1.186 314 A CA 1.410 53.525 52.037 0.130 0.000 0.624 314 A CB -0.419 18.746 19.000 0.275 0.000 0.822 314 A HN 0.242 nan 8.150 nan 0.000 0.444 315 R N -0.295 120.279 120.500 0.122 0.000 2.073 315 R HA -0.132 4.209 4.340 0.002 0.000 0.234 315 R C 2.323 178.622 176.300 -0.001 0.000 1.134 315 R CA 1.735 57.901 56.100 0.110 0.000 0.952 315 R CB -0.925 29.464 30.300 0.149 0.000 0.850 315 R HN 0.768 nan 8.270 nan 0.000 0.433 316 Q N -0.613 119.100 119.800 -0.146 0.000 2.096 316 Q HA -0.144 4.197 4.340 0.002 0.000 0.204 316 Q C 1.989 177.943 176.000 -0.077 0.000 0.982 316 Q CA 1.491 57.186 55.803 -0.180 0.000 0.850 316 Q CB -0.202 28.323 28.738 -0.354 0.000 0.901 316 Q HN 0.213 nan 8.270 nan 0.000 0.422 317 F N 1.232 121.191 119.950 0.016 0.000 2.186 317 F HA -0.126 4.399 4.527 -0.003 0.000 0.299 317 F C 2.188 177.995 175.800 0.012 0.000 1.090 317 F CA 0.923 58.928 58.000 0.007 0.000 1.307 317 F CB -0.533 38.466 39.000 -0.001 0.000 1.019 317 F HN 0.083 nan 8.300 nan 0.000 0.489 318 E N 0.013 120.330 120.200 0.195 0.000 2.110 318 E HA -0.220 4.132 4.350 0.002 0.000 0.193 318 E C 1.955 178.602 176.600 0.078 0.000 0.988 318 E CA 1.019 57.487 56.400 0.114 0.000 0.804 318 E CB -0.425 29.325 29.700 0.084 0.000 0.745 318 E HN 0.568 nan 8.360 nan 0.000 0.458 319 Q N 0.185 120.026 119.800 0.068 0.000 2.500 319 Q HA -0.119 4.223 4.340 0.002 0.000 0.213 319 Q C 1.420 177.453 176.000 0.054 0.000 0.974 319 Q CA 0.701 56.532 55.803 0.047 0.000 0.918 319 Q CB 0.086 28.844 28.738 0.032 0.000 0.980 319 Q HN 0.310 nan 8.270 nan 0.000 0.505 320 Q N -1.426 118.422 119.800 0.080 0.000 2.282 320 Q HA 0.156 4.497 4.340 0.002 0.000 0.206 320 Q C 0.683 176.716 176.000 0.055 0.000 0.878 320 Q CA 0.377 56.225 55.803 0.074 0.000 0.944 320 Q CB 1.218 30.024 28.738 0.113 0.000 1.100 320 Q HN 0.444 nan 8.270 nan 0.000 0.509 321 G N 1.327 110.159 108.800 0.054 0.000 2.148 321 G HA2 -0.224 3.738 3.960 0.002 0.000 0.203 321 G HA3 -0.224 3.738 3.960 0.002 0.000 0.203 321 G C -0.183 174.735 174.900 0.030 0.000 0.993 321 G CA -0.374 44.747 45.100 0.034 0.000 0.661 321 G HN 0.137 nan 8.290 nan 0.000 0.518 322 K N 0.969 121.399 120.400 0.049 0.000 2.098 322 K HA 0.616 4.937 4.320 0.002 0.000 0.258 322 K C 0.631 177.256 176.600 0.042 0.000 0.973 322 K CA 0.072 56.375 56.287 0.027 0.000 0.898 322 K CB 1.389 33.891 32.500 0.003 0.000 1.057 322 K HN 0.379 nan 8.250 nan 0.000 0.447 323 S N 0.368 116.080 115.700 0.020 0.000 2.554 323 S HA 0.515 4.987 4.470 0.002 0.000 0.278 323 S C -0.154 174.470 174.600 0.040 0.000 1.242 323 S CA -0.826 57.391 58.200 0.028 0.000 1.051 323 S CB 1.083 64.290 63.200 0.011 0.000 0.986 323 S HN 0.240 nan 8.310 nan 0.000 0.502 324 V N 3.742 123.695 119.914 0.066 0.000 2.914 324 V HA 0.661 4.782 4.120 0.002 0.000 0.314 324 V C -0.303 175.839 176.094 0.080 0.000 1.084 324 V CA -0.827 61.529 62.300 0.094 0.000 0.963 324 V CB 1.941 33.866 31.823 0.171 0.000 1.025 324 V HN 1.057 nan 8.190 nan 0.000 0.432 325 M N 3.835 123.484 119.600 0.082 0.000 2.501 325 M HA 0.726 5.208 4.480 0.002 0.000 0.293 325 M C -2.282 174.072 176.300 0.089 0.000 1.192 325 M CA -0.515 54.828 55.300 0.071 0.000 0.886 325 M CB 2.265 34.891 32.600 0.043 0.000 1.710 325 M HN 0.555 nan 8.290 nan 0.000 0.457 326 L N 2.571 123.847 121.223 0.089 0.000 2.341 326 L HA 0.939 5.281 4.340 0.002 0.000 0.267 326 L C -0.763 176.145 176.870 0.063 0.000 1.009 326 L CA -1.018 53.875 54.840 0.089 0.000 0.819 326 L CB 2.078 44.209 42.059 0.120 0.000 1.323 326 L HN 0.809 nan 8.230 nan 0.000 0.425 327 A N 1.397 124.248 122.820 0.051 0.000 2.311 327 A HA 0.750 5.072 4.320 0.002 0.000 0.306 327 A C -0.080 177.522 177.584 0.030 0.000 1.189 327 A CA -0.504 51.555 52.037 0.037 0.000 0.791 327 A CB 1.336 20.356 19.000 0.032 0.000 1.172 327 A HN 0.754 nan 8.150 nan 0.000 0.481 328 A N 2.357 125.191 122.820 0.023 0.000 2.990 328 A HA 0.482 4.803 4.320 0.002 0.000 0.282 328 A C 1.259 178.843 177.584 -0.001 0.000 1.688 328 A CA 0.282 52.327 52.037 0.013 0.000 1.391 328 A CB -0.855 18.152 19.000 0.011 0.000 1.112 328 A HN 1.457 nan 8.150 nan 0.000 0.588 329 G N 0.315 109.120 108.800 0.008 0.000 2.920 329 G HA2 -0.010 3.952 3.960 0.002 0.000 0.208 329 G HA3 -0.010 3.952 3.960 0.002 0.000 0.208 329 G C 0.448 175.358 174.900 0.016 0.000 1.159 329 G CA 0.296 45.400 45.100 0.008 0.000 0.784 329 G HN 0.596 nan 8.290 nan 0.000 0.535 330 D N 1.353 121.765 120.400 0.020 0.000 2.741 330 D HA 0.085 4.726 4.640 0.002 0.000 0.233 330 D C 2.170 178.489 176.300 0.031 0.000 1.160 330 D CA 0.167 54.196 54.000 0.048 0.000 1.003 330 D CB 0.071 40.896 40.800 0.042 0.000 1.064 330 D HN 0.174 nan 8.370 nan 0.000 0.503 331 T N -1.310 113.236 114.554 -0.012 0.000 2.929 331 T HA -0.160 4.192 4.350 0.002 0.000 0.271 331 T C 1.578 176.129 174.700 -0.248 0.000 1.085 331 T CA 0.772 62.773 62.100 -0.164 0.000 1.125 331 T CB -0.430 68.255 68.868 -0.305 0.000 0.874 331 T HN 0.187 nan 8.240 nan 0.000 0.494 332 F N 1.298 121.245 119.950 -0.005 0.000 2.776 332 F HA 0.404 4.932 4.527 0.002 0.000 0.300 332 F C 1.451 177.258 175.800 0.011 0.000 1.116 332 F CA -0.394 57.610 58.000 0.006 0.000 1.375 332 F CB 0.154 39.168 39.000 0.024 0.000 1.109 332 F HN -0.092 nan 8.300 nan 0.000 0.585 333 R N 0.428 121.018 120.500 0.150 0.000 2.522 333 R HA 0.394 4.736 4.340 0.002 0.000 0.290 333 R C 1.242 177.573 176.300 0.053 0.000 1.216 333 R CA -0.056 56.102 56.100 0.097 0.000 1.250 333 R CB 0.682 31.030 30.300 0.080 0.000 1.143 333 R HN 0.099 nan 8.270 nan 0.000 0.553 334 A N 2.324 125.173 122.820 0.048 0.000 1.986 334 A HA -0.246 4.076 4.320 0.002 0.000 0.220 334 A C 2.172 179.772 177.584 0.028 0.000 1.171 334 A CA 2.097 54.151 52.037 0.029 0.000 0.640 334 A CB -0.217 18.804 19.000 0.034 0.000 0.811 334 A HN 0.710 nan 8.150 nan 0.000 0.451 335 A N -0.361 122.478 122.820 0.032 0.000 1.898 335 A HA 0.215 4.536 4.320 0.002 0.000 0.216 335 A C 2.479 180.076 177.584 0.022 0.000 1.181 335 A CA 1.909 53.962 52.037 0.026 0.000 0.620 335 A CB -0.893 18.122 19.000 0.024 0.000 0.819 335 A HN 1.040 nan 8.150 nan 0.000 0.442 336 A N -0.624 122.208 122.820 0.021 0.000 1.929 336 A HA 0.083 4.404 4.320 0.002 0.000 0.216 336 A C 2.196 179.789 177.584 0.014 0.000 1.176 336 A CA 1.584 53.628 52.037 0.012 0.000 0.628 336 A CB -0.763 18.245 19.000 0.012 0.000 0.816 336 A HN 0.340 nan 8.150 nan 0.000 0.444 337 V N 0.141 120.065 119.914 0.017 0.000 2.307 337 V HA -0.264 3.857 4.120 0.002 0.000 0.245 337 V C 2.534 178.646 176.094 0.030 0.000 1.045 337 V CA 2.291 64.601 62.300 0.016 0.000 1.024 337 V CB -0.706 31.117 31.823 0.000 0.000 0.651 337 V HN 0.809 nan 8.190 nan 0.000 0.449 338 E N -0.050 120.168 120.200 0.030 0.000 2.110 338 E HA -0.309 4.043 4.350 0.002 0.000 0.193 338 E C 2.280 178.914 176.600 0.056 0.000 0.988 338 E CA 1.617 58.041 56.400 0.040 0.000 0.804 338 E CB -0.146 29.575 29.700 0.034 0.000 0.745 338 E HN 0.689 nan 8.360 nan 0.000 0.458 339 Q N 0.410 120.238 119.800 0.048 0.000 2.030 339 Q HA -0.208 4.133 4.340 0.002 0.000 0.204 339 Q C 2.379 178.442 176.000 0.106 0.000 0.986 339 Q CA 1.831 57.669 55.803 0.059 0.000 0.843 339 Q CB -0.124 28.623 28.738 0.014 0.000 0.904 339 Q HN 0.402 nan 8.270 nan 0.000 0.420 340 L N 0.189 121.461 121.223 0.082 0.000 2.017 340 L HA -0.245 4.097 4.340 0.002 0.000 0.208 340 L C 2.702 179.679 176.870 0.178 0.000 1.073 340 L CA 1.518 56.438 54.840 0.133 0.000 0.745 340 L CB -0.492 41.614 42.059 0.078 0.000 0.894 340 L HN 0.379 nan 8.230 nan 0.000 0.432 341 Q N -0.679 119.188 119.800 0.112 0.000 2.050 341 Q HA -0.187 4.155 4.340 0.002 0.000 0.202 341 Q C 2.345 178.399 176.000 0.090 0.000 0.980 341 Q CA 1.584 57.440 55.803 0.088 0.000 0.840 341 Q CB -0.195 28.576 28.738 0.055 0.000 0.898 341 Q HN 0.349 nan 8.270 nan 0.000 0.424 342 V N -0.271 119.704 119.914 0.101 0.000 2.295 342 V HA -0.243 3.878 4.120 0.002 0.000 0.246 342 V C 1.747 177.903 176.094 0.104 0.000 1.049 342 V CA 1.904 64.255 62.300 0.086 0.000 1.024 342 V CB -0.641 31.233 31.823 0.086 0.000 0.648 342 V HN 0.534 nan 8.190 nan 0.000 0.447 343 W N 1.307 122.605 121.300 -0.003 0.000 2.358 343 W HA -0.066 4.595 4.660 0.002 0.000 0.303 343 W C 2.306 178.823 176.519 -0.004 0.000 1.208 343 W CA 1.819 59.161 57.345 -0.005 0.000 1.274 343 W CB -0.664 28.791 29.460 -0.009 0.000 1.138 343 W HN 0.238 nan 8.180 nan 0.000 0.515 344 G N -0.155 108.714 108.800 0.115 0.000 2.418 344 G HA2 -0.286 3.676 3.960 0.002 0.000 0.217 344 G HA3 -0.286 3.676 3.960 0.002 0.000 0.217 344 G C 1.419 176.222 174.900 -0.162 0.000 1.158 344 G CA 1.037 46.100 45.100 -0.061 0.000 0.771 344 G HN 0.224 nan 8.290 nan 0.000 0.545 345 Q N 0.534 120.285 119.800 -0.083 0.000 2.077 345 Q HA -0.159 4.183 4.340 0.002 0.000 0.206 345 Q C 2.676 178.592 176.000 -0.139 0.000 0.989 345 Q CA 1.841 57.594 55.803 -0.083 0.000 0.853 345 Q CB -0.418 28.297 28.738 -0.040 0.000 0.907 345 Q HN 0.774 nan 8.270 nan 0.000 0.418 346 R N -0.182 120.207 120.500 -0.185 0.000 2.280 346 R HA 0.051 4.393 4.340 0.002 0.000 0.207 346 R C 1.020 177.142 176.300 -0.296 0.000 1.043 346 R CA 0.938 56.916 56.100 -0.204 0.000 1.006 346 R CB -0.020 30.178 30.300 -0.169 0.000 0.885 346 R HN 0.087 nan 8.270 nan 0.000 0.467 347 N N 1.080 119.510 118.700 -0.450 0.000 2.230 347 N HA 0.043 4.785 4.740 0.002 0.000 0.202 347 N C -0.587 174.745 175.510 -0.297 0.000 1.119 347 N CA -0.012 52.747 53.050 -0.485 0.000 0.851 347 N CB 0.332 38.250 38.487 -0.949 0.000 0.990 347 N HN 0.247 nan 8.380 nan 0.000 0.497 348 N N 0.773 119.346 118.700 -0.213 0.000 2.735 348 N HA -0.190 4.552 4.740 0.002 0.000 0.248 348 N C -0.768 174.679 175.510 -0.105 0.000 1.083 348 N CA 0.738 53.712 53.050 -0.127 0.000 0.703 348 N CB -1.372 37.057 38.487 -0.096 0.000 1.005 348 N HN 0.401 nan 8.380 nan 0.000 0.550 349 I N 1.495 121.992 120.570 -0.122 0.000 2.382 349 I HA 0.264 4.436 4.170 0.002 0.000 0.286 349 I C -1.907 174.206 176.117 -0.008 0.000 1.002 349 I CA -1.846 59.425 61.300 -0.050 0.000 1.135 349 I CB 2.011 39.992 38.000 -0.031 0.000 1.288 349 I HN -0.208 nan 8.210 nan 0.000 0.448 350 P HA 0.062 nan 4.420 nan 0.000 0.268 350 P C -0.815 176.511 177.300 0.043 0.000 1.204 350 P CA 0.043 63.155 63.100 0.019 0.000 0.768 350 P CB 1.280 32.989 31.700 0.015 0.000 0.842 351 V N 5.033 124.972 119.914 0.042 0.000 2.483 351 V HA 0.242 4.364 4.120 0.002 0.000 0.297 351 V C 0.311 176.429 176.094 0.039 0.000 1.027 351 V CA -0.768 61.565 62.300 0.056 0.000 0.855 351 V CB 1.793 33.660 31.823 0.074 0.000 0.995 351 V HN 0.392 nan 8.190 nan 0.000 0.424 352 I N 4.336 124.928 120.570 0.037 0.000 2.325 352 I HA 0.767 4.939 4.170 0.002 0.000 0.291 352 I C 0.456 176.587 176.117 0.024 0.000 1.019 352 I CA 0.099 61.416 61.300 0.028 0.000 1.302 352 I CB 1.004 39.020 38.000 0.027 0.000 1.401 352 I HN 0.778 nan 8.210 nan 0.000 0.485 353 A N 6.615 129.446 122.820 0.018 0.000 2.594 353 A HA 0.782 5.103 4.320 0.002 0.000 0.295 353 A C -0.831 176.753 177.584 -0.001 0.000 1.071 353 A CA -0.592 51.447 52.037 0.004 0.000 0.685 353 A CB 2.203 21.209 19.000 0.008 0.000 1.285 353 A HN 0.670 nan 8.150 nan 0.000 0.405 354 Q N -0.431 119.349 119.800 -0.033 0.000 2.668 354 Q HA 0.440 4.782 4.340 0.002 0.000 0.298 354 Q C -0.745 175.209 176.000 -0.077 0.000 1.071 354 Q CA -0.999 54.786 55.803 -0.031 0.000 0.789 354 Q CB 1.575 30.283 28.738 -0.051 0.000 1.497 354 Q HN 1.012 nan 8.270 nan 0.000 0.460 355 H N -1.409 117.632 119.070 -0.049 0.000 2.998 355 H HA 0.079 4.637 4.556 0.003 0.000 0.353 355 H C -0.644 174.616 175.328 -0.114 0.000 1.099 355 H CA -0.034 55.976 56.048 -0.062 0.000 1.393 355 H CB 0.137 29.868 29.762 -0.051 0.000 1.343 355 H HN 0.245 nan 8.280 nan 0.000 0.609 356 T N 3.273 117.765 114.554 -0.103 0.000 2.822 356 T HA 0.262 4.614 4.350 0.002 0.000 0.288 356 T C 1.470 175.920 174.700 -0.417 0.000 0.991 356 T CA 1.099 63.074 62.100 -0.208 0.000 1.176 356 T CB -0.074 68.773 68.868 -0.035 0.000 0.951 356 T HN 1.120 nan 8.240 nan 0.000 0.526 357 G N 1.953 110.208 108.800 -0.908 0.000 2.175 357 G HA2 -0.053 3.909 3.960 0.002 0.000 0.244 357 G HA3 -0.053 3.909 3.960 0.002 0.000 0.244 357 G C 0.337 174.687 174.900 -0.917 0.000 0.982 357 G CA -0.091 44.123 45.100 -1.478 0.000 0.641 357 G HN 1.187 nan 8.290 nan 0.000 0.527 358 A N -0.026 122.233 122.820 -0.934 0.000 2.492 358 A HA 0.464 4.785 4.320 0.002 0.000 0.236 358 A C 0.462 177.861 177.584 -0.310 0.000 1.078 358 A CA 0.919 52.569 52.037 -0.645 0.000 0.773 358 A CB 0.095 18.749 19.000 -0.576 0.000 1.023 358 A HN 0.862 nan 8.150 nan 0.000 0.504 359 D N 0.684 121.008 120.400 -0.126 0.000 2.371 359 D HA 0.218 4.860 4.640 0.002 0.000 0.256 359 D C 1.264 177.540 176.300 -0.039 0.000 1.193 359 D CA 0.882 54.859 54.000 -0.038 0.000 0.881 359 D CB 0.890 41.688 40.800 -0.003 0.000 1.143 359 D HN 0.404 nan 8.370 nan 0.000 0.473 360 S N 3.072 118.766 115.700 -0.010 0.000 2.359 360 S HA -0.230 4.241 4.470 0.002 0.000 0.224 360 S C 1.999 176.612 174.600 0.022 0.000 1.035 360 S CA 1.421 59.622 58.200 0.003 0.000 1.018 360 S CB -0.351 62.867 63.200 0.031 0.000 0.876 360 S HN 0.650 nan 8.310 nan 0.000 0.448 361 A N 0.456 123.293 122.820 0.027 0.000 1.933 361 A HA -0.036 4.285 4.320 0.002 0.000 0.218 361 A C 2.370 180.000 177.584 0.077 0.000 1.175 361 A CA 2.074 54.139 52.037 0.046 0.000 0.628 361 A CB -0.907 18.110 19.000 0.028 0.000 0.814 361 A HN 0.566 nan 8.150 nan 0.000 0.444 362 S N -0.509 115.216 115.700 0.041 0.000 2.371 362 S HA -0.089 4.382 4.470 0.002 0.000 0.224 362 S C 1.860 176.525 174.600 0.109 0.000 1.029 362 S CA 1.245 59.477 58.200 0.053 0.000 0.978 362 S CB -0.380 62.818 63.200 -0.003 0.000 0.833 362 S HN 0.343 nan 8.310 nan 0.000 0.466 363 V N 2.125 122.072 119.914 0.055 0.000 2.343 363 V HA -0.149 3.973 4.120 0.002 0.000 0.247 363 V C 2.012 178.150 176.094 0.073 0.000 1.051 363 V CA 1.510 63.838 62.300 0.047 0.000 1.036 363 V CB -0.625 31.197 31.823 -0.002 0.000 0.654 363 V HN 0.451 nan 8.190 nan 0.000 0.451 364 I N -1.039 119.579 120.570 0.079 0.000 2.439 364 I HA -0.195 3.976 4.170 0.002 0.000 0.251 364 I C 2.260 178.429 176.117 0.087 0.000 1.139 364 I CA 1.450 62.791 61.300 0.068 0.000 1.438 364 I CB -0.331 37.702 38.000 0.055 0.000 1.085 364 I HN 0.336 nan 8.210 nan 0.000 0.427 365 F N 2.219 122.168 119.950 -0.003 0.000 2.102 365 F HA -0.255 4.274 4.527 0.003 0.000 0.298 365 F C 2.105 177.906 175.800 0.002 0.000 1.105 365 F CA 1.780 59.779 58.000 -0.002 0.000 1.239 365 F CB -0.294 38.704 39.000 -0.003 0.000 0.991 365 F HN 0.073 nan 8.300 nan 0.000 0.474 366 D N 0.612 121.165 120.400 0.254 0.000 2.144 366 D HA -0.144 4.498 4.640 0.002 0.000 0.199 366 D C 2.365 178.666 176.300 0.001 0.000 0.984 366 D CA 1.399 55.479 54.000 0.134 0.000 0.834 366 D CB -0.632 40.257 40.800 0.148 0.000 0.955 366 D HN 0.421 nan 8.370 nan 0.000 0.465 367 A N 0.730 123.552 122.820 0.003 0.000 1.930 367 A HA -0.085 4.236 4.320 0.002 0.000 0.217 367 A C 2.357 179.909 177.584 -0.052 0.000 1.175 367 A CA 0.637 52.667 52.037 -0.011 0.000 0.627 367 A CB -0.581 18.425 19.000 0.011 0.000 0.815 367 A HN 0.163 nan 8.150 nan 0.000 0.443 368 I N -0.796 119.712 120.570 -0.103 0.000 2.226 368 I HA -0.294 3.878 4.170 0.002 0.000 0.245 368 I C 2.790 178.806 176.117 -0.168 0.000 1.100 368 I CA 1.710 62.930 61.300 -0.133 0.000 1.374 368 I CB -0.364 37.525 38.000 -0.185 0.000 1.057 368 I HN 0.498 nan 8.210 nan 0.000 0.413 369 Q N 0.878 120.527 119.800 -0.252 0.000 2.061 369 Q HA -0.233 4.109 4.340 0.002 0.000 0.204 369 Q C 2.326 178.267 176.000 -0.098 0.000 0.984 369 Q CA 2.158 57.832 55.803 -0.215 0.000 0.846 369 Q CB -0.108 28.485 28.738 -0.242 0.000 0.902 369 Q HN 0.558 nan 8.270 nan 0.000 0.421 370 A N 0.278 123.060 122.820 -0.063 0.000 1.930 370 A HA -0.049 4.273 4.320 0.002 0.000 0.217 370 A C 2.207 179.775 177.584 -0.027 0.000 1.175 370 A CA 1.410 53.429 52.037 -0.029 0.000 0.627 370 A CB -0.810 18.184 19.000 -0.010 0.000 0.815 370 A HN 0.524 nan 8.150 nan 0.000 0.443 371 A N 0.111 122.911 122.820 -0.033 0.000 1.902 371 A HA -0.172 4.149 4.320 0.002 0.000 0.217 371 A C 2.112 179.680 177.584 -0.026 0.000 1.181 371 A CA 1.820 53.844 52.037 -0.022 0.000 0.623 371 A CB -0.431 18.559 19.000 -0.018 0.000 0.818 371 A HN 0.529 nan 8.150 nan 0.000 0.443 372 K N -0.395 119.981 120.400 -0.041 0.000 2.097 372 K HA -0.032 4.290 4.320 0.002 0.000 0.206 372 K C 2.249 178.832 176.600 -0.028 0.000 1.049 372 K CA 1.047 57.311 56.287 -0.037 0.000 0.933 372 K CB -0.296 32.172 32.500 -0.052 0.000 0.717 372 K HN 0.443 nan 8.250 nan 0.000 0.442 373 A N 1.455 124.258 122.820 -0.028 0.000 1.969 373 A HA -0.122 4.199 4.320 0.002 0.000 0.218 373 A C 1.713 179.290 177.584 -0.012 0.000 1.169 373 A CA 1.128 53.154 52.037 -0.018 0.000 0.635 373 A CB -0.181 18.810 19.000 -0.015 0.000 0.810 373 A HN 0.205 nan 8.150 nan 0.000 0.445 374 R N -0.603 119.890 120.500 -0.012 0.000 2.388 374 R HA 0.128 4.470 4.340 0.002 0.000 0.247 374 R C -0.362 175.933 176.300 -0.008 0.000 0.931 374 R CA 0.039 56.134 56.100 -0.008 0.000 1.082 374 R CB 0.039 30.336 30.300 -0.005 0.000 1.135 374 R HN 0.443 nan 8.270 nan 0.000 0.525 375 N N 1.246 119.940 118.700 -0.011 0.000 2.740 375 N HA -0.180 4.562 4.740 0.002 0.000 0.248 375 N C -0.506 174.998 175.510 -0.010 0.000 1.062 375 N CA 0.842 53.885 53.050 -0.011 0.000 0.704 375 N CB -0.733 37.749 38.487 -0.009 0.000 0.968 375 N HN 0.212 nan 8.380 nan 0.000 0.547 376 I N 1.040 121.605 120.570 -0.009 0.000 2.529 376 I HA 0.016 4.187 4.170 0.002 0.000 0.284 376 I C 1.702 177.811 176.117 -0.014 0.000 1.082 376 I CA 0.142 61.439 61.300 -0.005 0.000 1.406 376 I CB 0.762 38.764 38.000 0.003 0.000 1.405 376 I HN 0.017 nan 8.210 nan 0.000 0.548 377 D N 4.471 124.858 120.400 -0.021 0.000 2.183 377 D HA 0.019 4.660 4.640 0.002 0.000 0.205 377 D C 0.279 176.543 176.300 -0.059 0.000 0.962 377 D CA 1.253 55.225 54.000 -0.047 0.000 0.849 377 D CB 0.536 41.297 40.800 -0.066 0.000 0.978 377 D HN 0.219 nan 8.370 nan 0.000 0.488 378 V N 1.431 121.315 119.914 -0.050 0.000 2.686 378 V HA 0.317 4.439 4.120 0.002 0.000 0.306 378 V C -0.897 175.219 176.094 0.037 0.000 1.065 378 V CA -0.983 61.291 62.300 -0.042 0.000 0.894 378 V CB 2.684 34.373 31.823 -0.223 0.000 1.004 378 V HN -0.078 nan 8.190 nan 0.000 0.424 379 L N 6.399 127.663 121.223 0.069 0.000 2.333 379 L HA 0.710 5.051 4.340 0.002 0.000 0.280 379 L C -0.781 176.151 176.870 0.104 0.000 1.004 379 L CA 0.082 54.966 54.840 0.074 0.000 0.820 379 L CB 1.270 43.357 42.059 0.047 0.000 1.247 379 L HN 0.579 nan 8.230 nan 0.000 0.416 380 I N 5.357 125.992 120.570 0.108 0.000 2.382 380 I HA 0.634 4.806 4.170 0.002 0.000 0.286 380 I C -0.130 176.029 176.117 0.071 0.000 1.002 380 I CA -0.658 60.708 61.300 0.109 0.000 1.135 380 I CB 1.752 39.830 38.000 0.129 0.000 1.288 380 I HN 0.764 nan 8.210 nan 0.000 0.448 381 A N 4.765 127.618 122.820 0.055 0.000 2.288 381 A HA 0.475 4.796 4.320 0.002 0.000 0.320 381 A C -0.627 176.969 177.584 0.020 0.000 1.217 381 A CA -0.530 51.529 52.037 0.036 0.000 0.840 381 A CB 0.920 19.940 19.000 0.032 0.000 1.179 381 A HN 0.664 nan 8.150 nan 0.000 0.504 382 D N 1.252 121.660 120.400 0.013 0.000 2.329 382 D HA 0.596 5.237 4.640 0.002 0.000 0.246 382 D C 0.323 176.630 176.300 0.011 0.000 1.111 382 D CA 0.672 54.672 54.000 0.000 0.000 0.941 382 D CB 1.246 42.044 40.800 -0.003 0.000 1.169 382 D HN 0.675 nan 8.370 nan 0.000 0.441 383 T N -1.678 112.882 114.554 0.011 0.000 2.864 383 T HA 0.741 5.092 4.350 0.002 0.000 0.299 383 T C -0.271 174.461 174.700 0.052 0.000 1.166 383 T CA -0.866 61.254 62.100 0.033 0.000 1.007 383 T CB 0.964 69.854 68.868 0.037 0.000 1.219 383 T HN 0.421 nan 8.240 nan 0.000 0.506 384 A N -0.340 122.528 122.820 0.080 0.000 2.448 384 A HA 0.630 4.951 4.320 0.002 0.000 0.239 384 A C 1.121 178.773 177.584 0.113 0.000 1.080 384 A CA -0.019 52.080 52.037 0.103 0.000 0.779 384 A CB -0.511 18.565 19.000 0.126 0.000 1.026 384 A HN 1.710 nan 8.150 nan 0.000 0.499 385 G N 0.527 109.394 108.800 0.111 0.000 4.658 385 G HA2 0.305 4.266 3.960 0.002 0.000 0.279 385 G HA3 0.305 4.266 3.960 0.002 0.000 0.279 385 G C 0.101 175.070 174.900 0.115 0.000 0.997 385 G CA -0.508 44.675 45.100 0.138 0.000 0.765 385 G HN 0.627 nan 8.290 nan 0.000 0.442 386 R N 0.896 121.450 120.500 0.089 0.000 2.325 386 R HA 0.230 4.572 4.340 0.002 0.000 0.323 386 R C 0.639 176.965 176.300 0.043 0.000 1.177 386 R CA -0.523 55.611 56.100 0.058 0.000 1.018 386 R CB 1.060 31.386 30.300 0.042 0.000 1.070 386 R HN 0.118 nan 8.270 nan 0.000 0.495 387 L N 2.843 124.085 121.223 0.032 0.000 2.599 387 L HA -0.092 4.250 4.340 0.002 0.000 0.230 387 L C 2.426 179.284 176.870 -0.020 0.000 1.141 387 L CA 1.181 56.013 54.840 -0.013 0.000 0.877 387 L CB -0.393 41.662 42.059 -0.007 0.000 1.009 387 L HN 0.608 nan 8.230 nan 0.000 0.447 388 Q N 0.212 120.009 119.800 -0.006 0.000 2.062 388 Q HA -0.248 4.093 4.340 0.002 0.000 0.209 388 Q C 0.576 176.564 176.000 -0.020 0.000 0.996 388 Q CA 1.646 57.441 55.803 -0.014 0.000 0.859 388 Q CB -0.086 28.642 28.738 -0.017 0.000 0.920 388 Q HN 0.426 nan 8.270 nan 0.000 0.415 389 N N 0.545 119.238 118.700 -0.012 0.000 2.955 389 N HA 0.047 4.789 4.740 0.002 0.000 0.242 389 N C 0.476 175.991 175.510 0.009 0.000 1.123 389 N CA -0.070 52.977 53.050 -0.004 0.000 0.949 389 N CB 0.713 39.195 38.487 -0.009 0.000 1.214 389 N HN 0.324 nan 8.380 nan 0.000 0.504 390 K N 0.474 120.854 120.400 -0.032 0.000 2.074 390 K HA -0.198 4.124 4.320 0.002 0.000 0.209 390 K C 1.595 178.158 176.600 -0.062 0.000 1.048 390 K CA 1.951 58.192 56.287 -0.077 0.000 0.926 390 K CB -0.319 32.118 32.500 -0.105 0.000 0.713 390 K HN 0.345 nan 8.250 nan 0.000 0.444 391 S N 0.794 116.479 115.700 -0.026 0.000 2.368 391 S HA -0.272 4.199 4.470 0.002 0.000 0.225 391 S C 2.154 176.759 174.600 0.009 0.000 1.030 391 S CA 1.377 59.567 58.200 -0.016 0.000 0.999 391 S CB -0.751 62.448 63.200 -0.002 0.000 0.844 391 S HN 0.639 nan 8.310 nan 0.000 0.459 392 H N 1.428 120.469 119.070 -0.050 0.000 2.321 392 H HA 0.036 4.594 4.556 0.003 0.000 0.300 392 H C 2.009 177.318 175.328 -0.032 0.000 1.087 392 H CA 1.795 57.819 56.048 -0.040 0.000 1.319 392 H CB -0.633 29.100 29.762 -0.048 0.000 1.379 392 H HN 0.370 nan 8.280 nan 0.000 0.501 393 L N -0.406 120.771 121.223 -0.078 0.000 2.046 393 L HA -0.136 4.205 4.340 0.002 0.000 0.208 393 L C 1.903 178.702 176.870 -0.117 0.000 1.077 393 L CA 1.674 56.444 54.840 -0.116 0.000 0.747 393 L CB -0.565 41.471 42.059 -0.038 0.000 0.896 393 L HN 0.329 nan 8.230 nan 0.000 0.432 394 M N -0.779 118.752 119.600 -0.115 0.000 2.159 394 M HA -0.116 4.366 4.480 0.002 0.000 0.263 394 M C 2.116 178.372 176.300 -0.074 0.000 1.063 394 M CA 1.238 56.481 55.300 -0.095 0.000 1.110 394 M CB -1.307 31.227 32.600 -0.110 0.000 1.374 394 M HN 0.260 nan 8.290 nan 0.000 0.411 395 E N 0.180 120.323 120.200 -0.094 0.000 2.106 395 E HA -0.174 4.178 4.350 0.002 0.000 0.192 395 E C 1.907 178.451 176.600 -0.093 0.000 0.984 395 E CA 0.867 57.218 56.400 -0.081 0.000 0.806 395 E CB -0.272 29.385 29.700 -0.071 0.000 0.750 395 E HN 0.623 nan 8.360 nan 0.000 0.458 396 E N 0.591 120.698 120.200 -0.154 0.000 2.077 396 E HA -0.140 4.211 4.350 0.002 0.000 0.193 396 E C 2.227 178.801 176.600 -0.044 0.000 0.989 396 E CA 0.663 56.990 56.400 -0.121 0.000 0.800 396 E CB 0.008 29.603 29.700 -0.176 0.000 0.746 396 E HN 0.167 nan 8.360 nan 0.000 0.452 397 L N 0.511 121.720 121.223 -0.023 0.000 2.056 397 L HA -0.173 4.168 4.340 0.002 0.000 0.207 397 L C 2.598 179.472 176.870 0.007 0.000 1.078 397 L CA 1.260 56.111 54.840 0.018 0.000 0.749 397 L CB -0.406 41.692 42.059 0.065 0.000 0.901 397 L HN 0.057 nan 8.230 nan 0.000 0.433 398 K N 0.289 120.684 120.400 -0.008 0.000 2.063 398 K HA -0.233 4.088 4.320 0.002 0.000 0.208 398 K C 2.186 178.781 176.600 -0.009 0.000 1.048 398 K CA 1.363 57.644 56.287 -0.010 0.000 0.928 398 K CB -0.140 32.348 32.500 -0.020 0.000 0.713 398 K HN 0.201 nan 8.250 nan 0.000 0.442 399 K N 1.404 121.796 120.400 -0.013 0.000 2.026 399 K HA -0.125 4.197 4.320 0.002 0.000 0.208 399 K C 2.090 178.694 176.600 0.007 0.000 1.048 399 K CA 1.182 57.465 56.287 -0.007 0.000 0.929 399 K CB -0.087 32.406 32.500 -0.012 0.000 0.713 399 K HN 0.047 nan 8.250 nan 0.000 0.439 400 I N 0.851 121.427 120.570 0.010 0.000 2.151 400 I HA -0.317 3.855 4.170 0.002 0.000 0.243 400 I C 2.284 178.415 176.117 0.022 0.000 1.080 400 I CA 1.172 62.487 61.300 0.024 0.000 1.339 400 I CB -0.233 37.781 38.000 0.024 0.000 1.039 400 I HN 0.022 nan 8.210 nan 0.000 0.409 401 V N 0.729 120.648 119.914 0.009 0.000 2.343 401 V HA -0.272 3.850 4.120 0.002 0.000 0.247 401 V C 2.556 178.648 176.094 -0.002 0.000 1.051 401 V CA 1.840 64.138 62.300 -0.003 0.000 1.036 401 V CB -0.745 31.073 31.823 -0.009 0.000 0.654 401 V HN 0.372 nan 8.190 nan 0.000 0.451 402 R N -0.410 120.092 120.500 0.002 0.000 2.081 402 R HA -0.127 4.214 4.340 0.002 0.000 0.235 402 R C 2.228 178.543 176.300 0.025 0.000 1.131 402 R CA 1.518 57.620 56.100 0.005 0.000 0.960 402 R CB -0.645 29.655 30.300 0.001 0.000 0.856 402 R HN 0.409 nan 8.270 nan 0.000 0.436 403 V N 1.493 121.432 119.914 0.042 0.000 2.490 403 V HA -0.258 3.863 4.120 0.002 0.000 0.250 403 V C 2.343 178.528 176.094 0.150 0.000 1.061 403 V CA 1.674 64.029 62.300 0.091 0.000 1.064 403 V CB -0.424 31.453 31.823 0.091 0.000 0.670 403 V HN 0.347 nan 8.190 nan 0.000 0.461 404 M N -0.672 118.979 119.600 0.085 0.000 2.202 404 M HA -0.175 4.306 4.480 0.002 0.000 0.262 404 M C 2.207 178.516 176.300 0.014 0.000 1.063 404 M CA 1.509 56.833 55.300 0.040 0.000 1.097 404 M CB -0.506 32.084 32.600 -0.017 0.000 1.382 404 M HN 0.205 nan 8.290 nan 0.000 0.413 405 K N 0.897 121.304 120.400 0.012 0.000 2.281 405 K HA -0.116 4.206 4.320 0.002 0.000 0.203 405 K C 1.627 178.243 176.600 0.027 0.000 1.046 405 K CA 1.166 57.452 56.287 -0.003 0.000 0.938 405 K CB -0.436 32.060 32.500 -0.007 0.000 0.737 405 K HN 0.486 nan 8.250 nan 0.000 0.458 406 K N 0.428 120.879 120.400 0.085 0.000 2.209 406 K HA -0.035 4.286 4.320 0.002 0.000 0.204 406 K C 2.030 178.688 176.600 0.095 0.000 1.048 406 K CA 0.845 57.209 56.287 0.128 0.000 0.940 406 K CB 0.013 32.673 32.500 0.267 0.000 0.729 406 K HN 0.104 nan 8.250 nan 0.000 0.451 407 L N -0.666 120.573 121.223 0.027 0.000 2.388 407 L HA 0.140 4.482 4.340 0.002 0.000 0.209 407 L C 0.325 177.164 176.870 -0.052 0.000 1.061 407 L CA 0.103 54.906 54.840 -0.063 0.000 0.834 407 L CB 0.480 42.407 42.059 -0.220 0.000 1.029 407 L HN 0.035 nan 8.230 nan 0.000 0.473 408 D N -0.422 119.947 120.400 -0.051 0.000 2.763 408 D HA 0.140 4.782 4.640 0.002 0.000 0.235 408 D C 0.694 176.946 176.300 -0.080 0.000 1.334 408 D CA -0.148 53.819 54.000 -0.056 0.000 0.950 408 D CB 2.425 43.192 40.800 -0.055 0.000 1.433 408 D HN -0.090 nan 8.370 nan 0.000 0.580 409 V N 1.476 121.352 119.914 -0.064 0.000 2.867 409 V HA -0.056 4.066 4.120 0.002 0.000 0.260 409 V C 1.339 177.358 176.094 -0.126 0.000 1.099 409 V CA 1.259 63.515 62.300 -0.073 0.000 1.122 409 V CB -0.426 31.370 31.823 -0.046 0.000 0.708 409 V HN 0.477 nan 8.190 nan 0.000 0.490 410 E N 1.025 121.112 120.200 -0.188 0.000 2.447 410 E HA 0.362 4.714 4.350 0.002 0.000 0.195 410 E C 1.154 177.355 176.600 -0.666 0.000 1.028 410 E CA 0.483 56.676 56.400 -0.345 0.000 0.876 410 E CB 0.317 29.848 29.700 -0.281 0.000 0.885 410 E HN 0.746 nan 8.360 nan 0.000 0.500 411 A N 3.245 125.757 122.820 -0.513 0.000 2.354 411 A HA 0.309 4.631 4.320 0.002 0.000 0.269 411 A C -2.301 175.128 177.584 -0.260 0.000 1.109 411 A CA -1.405 50.350 52.037 -0.470 0.000 0.800 411 A CB 0.126 18.989 19.000 -0.229 0.000 1.045 411 A HN -0.110 nan 8.150 nan 0.000 0.489 412 P HA 0.210 nan 4.420 nan 0.000 0.279 412 P C -0.419 176.671 177.300 -0.349 0.000 1.239 412 P CA 0.012 62.981 63.100 -0.219 0.000 0.789 412 P CB 0.677 32.322 31.700 -0.091 0.000 0.933 413 H N -0.221 118.600 119.070 -0.414 0.000 2.495 413 H HA 0.076 4.632 4.556 -0.000 0.000 0.287 413 H C 0.571 175.691 175.328 -0.348 0.000 1.033 413 H CA 1.140 56.823 56.048 -0.607 0.000 1.307 413 H CB 0.299 29.147 29.762 -1.522 0.000 1.401 413 H HN 0.449 nan 8.280 nan 0.000 0.555 414 E N 0.164 120.319 120.200 -0.076 0.000 2.290 414 E HA 0.368 4.719 4.350 0.002 0.000 0.274 414 E C -1.749 174.891 176.600 0.068 0.000 0.889 414 E CA -0.694 55.772 56.400 0.110 0.000 0.760 414 E CB 1.577 31.487 29.700 0.349 0.000 1.206 414 E HN -0.142 nan 8.360 nan 0.000 0.419 415 V N 5.396 125.340 119.914 0.051 0.000 2.313 415 V HA 0.423 4.544 4.120 0.002 0.000 0.278 415 V C -0.345 175.762 176.094 0.020 0.000 1.017 415 V CA -0.630 61.686 62.300 0.027 0.000 0.823 415 V CB 0.937 32.774 31.823 0.022 0.000 1.010 415 V HN 0.835 nan 8.190 nan 0.000 0.443 416 M N 6.409 126.016 119.600 0.011 0.000 2.129 416 M HA 0.573 5.054 4.480 0.002 0.000 0.348 416 M C -1.040 175.199 176.300 -0.102 0.000 1.116 416 M CA -0.438 54.856 55.300 -0.011 0.000 1.022 416 M CB 1.287 33.915 32.600 0.046 0.000 1.599 416 M HN 0.577 nan 8.290 nan 0.000 0.449 417 L N 5.145 126.279 121.223 -0.148 0.000 2.326 417 L HA 0.617 4.958 4.340 0.002 0.000 0.278 417 L C -0.739 176.007 176.870 -0.206 0.000 1.092 417 L CA 0.598 55.281 54.840 -0.262 0.000 0.810 417 L CB 1.419 43.307 42.059 -0.284 0.000 1.153 417 L HN 0.779 nan 8.230 nan 0.000 0.439 418 T N 6.905 121.321 114.554 -0.231 0.000 2.797 418 T HA 0.684 5.035 4.350 0.002 0.000 0.279 418 T C -0.364 174.242 174.700 -0.157 0.000 0.991 418 T CA -0.207 61.796 62.100 -0.161 0.000 0.979 418 T CB 0.666 69.451 68.868 -0.139 0.000 0.943 418 T HN 0.585 nan 8.240 nan 0.000 0.444 419 I N -0.126 120.373 120.570 -0.118 0.000 2.865 419 I HA 0.664 4.835 4.170 0.002 0.000 0.302 419 I C -1.184 174.894 176.117 -0.064 0.000 1.140 419 I CA -1.146 60.104 61.300 -0.084 0.000 1.021 419 I CB 2.386 40.339 38.000 -0.078 0.000 1.233 419 I HN 0.324 nan 8.210 nan 0.000 0.427 420 D N 3.463 123.839 120.400 -0.040 0.000 2.329 420 D HA 0.482 5.124 4.640 0.002 0.000 0.232 420 D C 0.853 177.143 176.300 -0.017 0.000 1.088 420 D CA -0.286 53.696 54.000 -0.029 0.000 0.835 420 D CB 2.234 43.022 40.800 -0.019 0.000 1.078 420 D HN 0.747 nan 8.370 nan 0.000 0.495 421 A N 3.098 125.907 122.820 -0.019 0.000 1.978 421 A HA -0.187 4.134 4.320 0.002 0.000 0.220 421 A C 2.022 179.611 177.584 0.009 0.000 1.170 421 A CA 1.975 54.008 52.037 -0.007 0.000 0.636 421 A CB -0.537 18.461 19.000 -0.003 0.000 0.810 421 A HN 0.634 nan 8.150 nan 0.000 0.448 422 S N -0.330 115.375 115.700 0.007 0.000 2.507 422 S HA -0.105 4.366 4.470 0.002 0.000 0.235 422 S C 1.521 176.129 174.600 0.014 0.000 0.988 422 S CA 1.598 59.805 58.200 0.012 0.000 0.944 422 S CB -1.105 62.100 63.200 0.008 0.000 0.762 422 S HN 0.817 nan 8.310 nan 0.000 0.526 423 T N -2.246 112.317 114.554 0.014 0.000 3.144 423 T HA 0.506 4.857 4.350 0.002 0.000 0.249 423 T C 1.461 176.177 174.700 0.027 0.000 1.089 423 T CA 0.460 62.572 62.100 0.019 0.000 0.989 423 T CB -0.729 68.150 68.868 0.019 0.000 0.992 423 T HN 0.876 nan 8.240 nan 0.000 0.540 424 G N 2.308 111.125 108.800 0.028 0.000 2.652 424 G HA2 -0.380 3.581 3.960 0.002 0.000 0.318 424 G HA3 -0.380 3.581 3.960 0.002 0.000 0.318 424 G C 0.798 175.725 174.900 0.046 0.000 1.295 424 G CA 0.528 45.651 45.100 0.038 0.000 0.999 424 G HN 0.414 nan 8.290 nan 0.000 0.548 425 Q N 0.879 120.709 119.800 0.052 0.000 2.443 425 Q HA -0.057 4.285 4.340 0.002 0.000 0.213 425 Q C 2.394 178.433 176.000 0.066 0.000 0.982 425 Q CA 1.207 57.047 55.803 0.062 0.000 0.894 425 Q CB -0.366 28.406 28.738 0.056 0.000 0.947 425 Q HN 0.581 nan 8.270 nan 0.000 0.480 426 N N 0.501 119.233 118.700 0.053 0.000 2.309 426 N HA -0.088 4.653 4.740 0.002 0.000 0.182 426 N C 1.558 177.106 175.510 0.063 0.000 1.018 426 N CA 1.049 54.132 53.050 0.054 0.000 0.876 426 N CB 0.026 38.538 38.487 0.042 0.000 0.972 426 N HN 0.242 nan 8.380 nan 0.000 0.434 427 A N 0.565 123.418 122.820 0.055 0.000 1.933 427 A HA -0.064 4.258 4.320 0.002 0.000 0.218 427 A C 2.457 180.087 177.584 0.077 0.000 1.175 427 A CA 1.100 53.164 52.037 0.046 0.000 0.628 427 A CB -0.537 18.476 19.000 0.023 0.000 0.814 427 A HN 0.102 nan 8.150 nan 0.000 0.444 428 V N 0.843 120.831 119.914 0.123 0.000 2.379 428 V HA -0.208 3.913 4.120 0.002 0.000 0.245 428 V C 2.989 179.222 176.094 0.232 0.000 1.044 428 V CA 2.214 64.655 62.300 0.234 0.000 1.036 428 V CB -0.850 31.102 31.823 0.215 0.000 0.664 428 V HN 0.808 nan 8.190 nan 0.000 0.453 429 S N 0.119 115.909 115.700 0.149 0.000 2.368 429 S HA -0.303 4.168 4.470 0.002 0.000 0.225 429 S C 1.913 176.579 174.600 0.109 0.000 1.030 429 S CA 1.658 59.933 58.200 0.125 0.000 0.999 429 S CB -0.496 62.753 63.200 0.081 0.000 0.844 429 S HN 0.682 nan 8.310 nan 0.000 0.459 430 Q N 1.343 121.210 119.800 0.111 0.000 2.079 430 Q HA 0.080 4.421 4.340 0.002 0.000 0.200 430 Q C 2.668 178.793 176.000 0.209 0.000 0.974 430 Q CA 1.392 57.298 55.803 0.171 0.000 0.840 430 Q CB -0.596 28.261 28.738 0.199 0.000 0.898 430 Q HN 0.757 nan 8.270 nan 0.000 0.430 431 A N 1.653 124.492 122.820 0.032 0.000 1.883 431 A HA -0.258 4.064 4.320 0.002 0.000 0.217 431 A C 2.032 179.458 177.584 -0.263 0.000 1.186 431 A CA 1.732 53.629 52.037 -0.234 0.000 0.624 431 A CB -0.509 18.118 19.000 -0.621 0.000 0.822 431 A HN 0.227 nan 8.150 nan 0.000 0.444 432 K N -0.328 120.031 120.400 -0.068 0.000 2.063 432 K HA -0.127 4.195 4.320 0.002 0.000 0.208 432 K C 1.940 178.602 176.600 0.103 0.000 1.048 432 K CA 1.529 57.916 56.287 0.166 0.000 0.928 432 K CB -0.335 32.359 32.500 0.324 0.000 0.713 432 K HN 0.513 nan 8.250 nan 0.000 0.442 433 L N -0.190 121.059 121.223 0.043 0.000 1.976 433 L HA -0.183 4.158 4.340 0.002 0.000 0.209 433 L C 2.433 179.238 176.870 -0.108 0.000 1.071 433 L CA 1.442 56.237 54.840 -0.074 0.000 0.746 433 L CB -0.621 41.319 42.059 -0.198 0.000 0.890 433 L HN 0.129 nan 8.230 nan 0.000 0.432 434 F N -0.590 119.346 119.950 -0.024 0.000 2.134 434 F HA -0.252 4.277 4.527 0.004 0.000 0.299 434 F C 2.751 178.554 175.800 0.004 0.000 1.097 434 F CA 1.835 59.822 58.000 -0.022 0.000 1.264 434 F CB -0.692 38.284 39.000 -0.040 0.000 1.001 434 F HN 0.132 nan 8.300 nan 0.000 0.479 435 H N 0.315 119.427 119.070 0.070 0.000 2.387 435 H HA -0.116 4.442 4.556 0.003 0.000 0.299 435 H C 1.951 177.295 175.328 0.025 0.000 1.090 435 H CA 2.028 58.078 56.048 0.004 0.000 1.332 435 H CB -0.199 29.506 29.762 -0.095 0.000 1.386 435 H HN 0.334 nan 8.280 nan 0.000 0.516 436 E N -0.472 119.710 120.200 -0.031 0.000 2.106 436 E HA -0.107 4.245 4.350 0.002 0.000 0.192 436 E C 2.273 178.818 176.600 -0.092 0.000 0.984 436 E CA 0.743 57.089 56.400 -0.090 0.000 0.806 436 E CB -0.042 29.647 29.700 -0.018 0.000 0.750 436 E HN 0.570 nan 8.360 nan 0.000 0.458 437 A N 1.135 123.919 122.820 -0.060 0.000 1.831 437 A HA 0.027 4.348 4.320 0.002 0.000 0.213 437 A C 1.395 178.957 177.584 -0.036 0.000 1.223 437 A CA 0.576 52.582 52.037 -0.052 0.000 0.604 437 A CB -0.289 18.672 19.000 -0.065 0.000 0.878 437 A HN 0.145 nan 8.150 nan 0.000 0.450 438 V N -0.995 118.923 119.914 0.007 0.000 2.975 438 V HA 0.631 4.753 4.120 0.002 0.000 0.318 438 V C 0.507 176.610 176.094 0.015 0.000 1.077 438 V CA -0.209 62.103 62.300 0.020 0.000 1.000 438 V CB 1.590 33.454 31.823 0.068 0.000 1.066 438 V HN 0.557 nan 8.190 nan 0.000 0.452 439 G N 4.340 113.151 108.800 0.019 0.000 2.356 439 G HA2 0.488 4.450 3.960 0.002 0.000 0.300 439 G HA3 0.488 4.450 3.960 0.002 0.000 0.300 439 G C -0.576 174.410 174.900 0.144 0.000 1.107 439 G CA -0.498 44.636 45.100 0.056 0.000 0.960 439 G HN 0.686 nan 8.290 nan 0.000 0.418 440 L N 2.328 123.734 121.223 0.305 0.000 2.380 440 L HA 0.304 4.645 4.340 0.002 0.000 0.273 440 L C 1.627 178.545 176.870 0.081 0.000 1.138 440 L CA -0.272 54.650 54.840 0.136 0.000 0.832 440 L CB 1.401 43.478 42.059 0.029 0.000 1.124 440 L HN 0.713 nan 8.230 nan 0.000 0.454 441 T N -2.216 112.363 114.554 0.042 0.000 3.003 441 T HA 0.355 4.707 4.350 0.002 0.000 0.261 441 T C 0.443 175.160 174.700 0.028 0.000 1.003 441 T CA 0.144 62.271 62.100 0.045 0.000 0.917 441 T CB 0.653 69.559 68.868 0.064 0.000 1.084 441 T HN 0.705 nan 8.240 nan 0.000 0.522 442 G N 0.486 109.289 108.800 0.005 0.000 2.720 442 G HA2 0.652 4.613 3.960 0.002 0.000 0.295 442 G HA3 0.652 4.613 3.960 0.002 0.000 0.295 442 G C -1.955 172.917 174.900 -0.046 0.000 1.437 442 G CA -0.874 44.225 45.100 -0.002 0.000 0.886 442 G HN 0.338 nan 8.290 nan 0.000 0.509 443 I N 0.595 121.123 120.570 -0.070 0.000 2.582 443 I HA 0.440 4.612 4.170 0.002 0.000 0.292 443 I C -0.443 175.627 176.117 -0.079 0.000 1.066 443 I CA -0.657 60.579 61.300 -0.108 0.000 1.053 443 I CB 2.858 40.757 38.000 -0.167 0.000 1.241 443 I HN 0.322 nan 8.210 nan 0.000 0.421 444 T N 6.528 121.045 114.554 -0.061 0.000 2.786 444 T HA 0.467 4.818 4.350 0.002 0.000 0.283 444 T C -0.767 173.881 174.700 -0.086 0.000 0.992 444 T CA -0.323 61.764 62.100 -0.020 0.000 0.954 444 T CB 1.240 70.115 68.868 0.011 0.000 0.934 444 T HN 0.220 nan 8.240 nan 0.000 0.440 445 L N 5.391 126.550 121.223 -0.107 0.000 2.294 445 L HA 0.575 4.916 4.340 0.002 0.000 0.283 445 L C 0.518 177.345 176.870 -0.072 0.000 1.015 445 L CA -0.105 54.665 54.840 -0.117 0.000 0.831 445 L CB 0.752 42.696 42.059 -0.192 0.000 1.217 445 L HN 0.768 nan 8.230 nan 0.000 0.420 446 T N 0.554 115.074 114.554 -0.057 0.000 2.923 446 T HA 0.484 4.835 4.350 0.002 0.000 0.281 446 T C 0.112 174.798 174.700 -0.023 0.000 0.995 446 T CA -0.738 61.339 62.100 -0.038 0.000 0.985 446 T CB 1.112 69.950 68.868 -0.050 0.000 1.114 446 T HN 0.473 nan 8.240 nan 0.000 0.548 447 K N -0.001 120.391 120.400 -0.012 0.000 3.096 447 K HA -0.127 4.194 4.320 0.002 0.000 0.266 447 K C 0.594 177.201 176.600 0.012 0.000 1.043 447 K CA 0.200 56.485 56.287 -0.002 0.000 0.758 447 K CB -2.320 30.174 32.500 -0.009 0.000 1.260 447 K HN 0.588 nan 8.250 nan 0.000 0.481 448 L N 0.385 121.624 121.223 0.028 0.000 2.217 448 L HA 0.004 4.346 4.340 0.002 0.000 0.211 448 L C 1.114 178.012 176.870 0.048 0.000 1.107 448 L CA 1.067 55.939 54.840 0.053 0.000 0.783 448 L CB -0.178 41.944 42.059 0.105 0.000 0.919 448 L HN 0.193 nan 8.230 nan 0.000 0.442 449 D N 0.034 120.456 120.400 0.037 0.000 2.382 449 D HA 0.287 4.928 4.640 0.002 0.000 0.259 449 D C 1.261 177.571 176.300 0.016 0.000 1.224 449 D CA 1.143 55.159 54.000 0.026 0.000 0.894 449 D CB 0.718 41.531 40.800 0.022 0.000 1.127 449 D HN 0.308 nan 8.370 nan 0.000 0.487 450 G N 2.819 111.626 108.800 0.012 0.000 2.234 450 G HA2 -0.235 3.727 3.960 0.002 0.000 0.235 450 G HA3 -0.235 3.727 3.960 0.002 0.000 0.235 450 G C 0.662 175.567 174.900 0.008 0.000 0.997 450 G CA 0.418 45.523 45.100 0.007 0.000 0.623 450 G HN 0.752 nan 8.290 nan 0.000 0.514 451 T N 0.162 114.725 114.554 0.014 0.000 2.882 451 T HA 0.669 5.020 4.350 0.002 0.000 0.287 451 T C 1.371 176.082 174.700 0.017 0.000 0.992 451 T CA 0.777 62.887 62.100 0.016 0.000 1.076 451 T CB 1.307 70.188 68.868 0.020 0.000 0.961 451 T HN 1.235 nan 8.240 nan 0.000 0.490 452 A N 3.801 126.630 122.820 0.014 0.000 2.251 452 A HA 0.250 4.571 4.320 0.002 0.000 0.209 452 A C 1.590 179.190 177.584 0.027 0.000 1.187 452 A CA 0.321 52.364 52.037 0.011 0.000 0.823 452 A CB -0.162 18.840 19.000 0.004 0.000 0.846 452 A HN 0.852 nan 8.150 nan 0.000 0.486 453 K N -0.082 120.340 120.400 0.037 0.000 2.500 453 K HA 0.126 4.447 4.320 0.002 0.000 0.206 453 K C 1.560 178.203 176.600 0.072 0.000 1.034 453 K CA 0.284 56.602 56.287 0.052 0.000 1.179 453 K CB 0.141 32.666 32.500 0.042 0.000 0.884 453 K HN 0.383 nan 8.250 nan 0.000 0.493 454 G N 0.978 109.829 108.800 0.085 0.000 2.479 454 G HA2 -0.238 3.724 3.960 0.002 0.000 0.220 454 G HA3 -0.238 3.724 3.960 0.002 0.000 0.220 454 G C 1.355 176.365 174.900 0.182 0.000 1.115 454 G CA 0.841 46.016 45.100 0.126 0.000 0.757 454 G HN 0.446 nan 8.290 nan 0.000 0.560 455 G N 0.029 108.958 108.800 0.216 0.000 2.535 455 G HA2 -0.085 3.877 3.960 0.002 0.000 0.218 455 G HA3 -0.085 3.877 3.960 0.002 0.000 0.218 455 G C 1.575 176.647 174.900 0.286 0.000 1.122 455 G CA 0.744 46.061 45.100 0.361 0.000 0.769 455 G HN 0.374 nan 8.290 nan 0.000 0.549 456 V N 0.756 120.754 119.914 0.140 0.000 2.867 456 V HA -0.047 4.074 4.120 0.002 0.000 0.260 456 V C 2.371 178.476 176.094 0.018 0.000 1.099 456 V CA 1.358 63.711 62.300 0.088 0.000 1.122 456 V CB -0.219 31.636 31.823 0.054 0.000 0.708 456 V HN 0.504 nan 8.190 nan 0.000 0.490 457 I N -1.008 119.511 120.570 -0.085 0.000 2.361 457 I HA -0.231 3.941 4.170 0.002 0.000 0.251 457 I C 2.026 177.946 176.117 -0.329 0.000 1.133 457 I CA 1.847 62.955 61.300 -0.321 0.000 1.413 457 I CB -0.122 37.518 38.000 -0.600 0.000 1.073 457 I HN 0.343 nan 8.210 nan 0.000 0.424 458 F N -0.084 119.869 119.950 0.004 0.000 2.206 458 F HA -0.156 4.373 4.527 0.004 0.000 0.298 458 F C 2.911 178.718 175.800 0.011 0.000 1.090 458 F CA 1.418 59.436 58.000 0.030 0.000 1.323 458 F CB -0.922 38.130 39.000 0.087 0.000 1.028 458 F HN 0.039 nan 8.300 nan 0.000 0.492 459 S N -0.019 115.788 115.700 0.179 0.000 2.355 459 S HA -0.131 4.341 4.470 0.002 0.000 0.222 459 S C 2.235 176.859 174.600 0.041 0.000 1.031 459 S CA 1.385 59.639 58.200 0.091 0.000 0.993 459 S CB -0.530 62.723 63.200 0.089 0.000 0.859 459 S HN 0.083 nan 8.310 nan 0.000 0.453 460 V N 2.215 122.169 119.914 0.068 0.000 2.295 460 V HA -0.130 3.991 4.120 0.002 0.000 0.246 460 V C 2.859 179.021 176.094 0.113 0.000 1.049 460 V CA 1.786 64.183 62.300 0.161 0.000 1.024 460 V CB -1.412 30.444 31.823 0.054 0.000 0.648 460 V HN 0.606 nan 8.190 nan 0.000 0.447 461 A N 0.256 123.069 122.820 -0.012 0.000 1.865 461 A HA -0.325 3.996 4.320 0.002 0.000 0.217 461 A C 2.078 179.667 177.584 0.010 0.000 1.191 461 A CA 2.404 54.428 52.037 -0.023 0.000 0.623 461 A CB -0.824 18.138 19.000 -0.063 0.000 0.826 461 A HN 0.598 nan 8.150 nan 0.000 0.444 462 D N -0.895 119.514 120.400 0.014 0.000 2.117 462 D HA -0.148 4.493 4.640 0.002 0.000 0.198 462 D C 2.161 178.398 176.300 -0.106 0.000 0.982 462 D CA 1.609 55.604 54.000 -0.009 0.000 0.828 462 D CB -0.167 40.649 40.800 0.027 0.000 0.967 462 D HN 0.598 nan 8.370 nan 0.000 0.464 463 Q N -1.550 118.105 119.800 -0.241 0.000 2.245 463 Q HA -0.035 4.306 4.340 0.002 0.000 0.201 463 Q C 1.203 176.787 176.000 -0.693 0.000 0.955 463 Q CA 0.730 56.217 55.803 -0.527 0.000 0.870 463 Q CB 0.133 28.396 28.738 -0.792 0.000 0.945 463 Q HN 0.415 nan 8.270 nan 0.000 0.461 464 F N -1.335 118.596 119.950 -0.033 0.000 2.667 464 F HA 0.321 4.848 4.527 -0.001 0.000 0.288 464 F C 1.555 177.308 175.800 -0.077 0.000 1.086 464 F CA 0.462 58.417 58.000 -0.075 0.000 1.297 464 F CB 0.157 39.060 39.000 -0.162 0.000 1.059 464 F HN 0.078 nan 8.300 nan 0.000 0.624 465 G N 1.613 110.467 108.800 0.090 0.000 2.155 465 G HA2 -0.310 3.652 3.960 0.002 0.000 0.257 465 G HA3 -0.310 3.652 3.960 0.002 0.000 0.257 465 G C 0.216 175.133 174.900 0.029 0.000 0.983 465 G CA 0.134 45.263 45.100 0.048 0.000 0.676 465 G HN 0.306 nan 8.290 nan 0.000 0.528 466 I N 1.473 122.048 120.570 0.009 0.000 2.395 466 I HA 0.256 4.428 4.170 0.002 0.000 0.289 466 I C -1.762 174.327 176.117 -0.048 0.000 1.023 466 I CA -2.321 58.949 61.300 -0.050 0.000 1.350 466 I CB 1.155 39.062 38.000 -0.154 0.000 1.409 466 I HN -0.150 nan 8.210 nan 0.000 0.507 467 P HA 0.052 nan 4.420 nan 0.000 0.262 467 P C -0.536 176.716 177.300 -0.080 0.000 1.182 467 P CA 0.320 63.404 63.100 -0.026 0.000 0.761 467 P CB 0.299 32.001 31.700 0.002 0.000 0.795 468 I N 4.881 125.368 120.570 -0.138 0.000 2.291 468 I HA 0.130 4.302 4.170 0.002 0.000 0.292 468 I C 1.585 177.609 176.117 -0.154 0.000 1.064 468 I CA -0.452 60.669 61.300 -0.297 0.000 1.269 468 I CB 0.975 38.504 38.000 -0.785 0.000 1.418 468 I HN 0.312 nan 8.210 nan 0.000 0.485 469 R N 4.895 125.324 120.500 -0.119 0.000 2.080 469 R HA 0.093 4.434 4.340 0.002 0.000 0.222 469 R C -0.389 175.632 176.300 -0.466 0.000 1.107 469 R CA 1.129 57.100 56.100 -0.215 0.000 0.980 469 R CB -0.170 30.084 30.300 -0.078 0.000 0.879 469 R HN 0.439 nan 8.270 nan 0.000 0.439 470 Y N -0.317 119.972 120.300 -0.018 0.000 2.562 470 Y HA 0.499 5.059 4.550 0.017 0.000 0.345 470 Y C -0.110 175.753 175.900 -0.062 0.000 1.045 470 Y CA -1.408 56.689 58.100 -0.005 0.000 1.028 470 Y CB 1.905 40.346 38.460 -0.033 0.000 1.297 470 Y HN -0.135 nan 8.280 nan 0.000 0.463 471 I N -0.379 120.285 120.570 0.156 0.000 2.498 471 I HA 0.876 5.048 4.170 0.002 0.000 0.290 471 I C -0.096 176.074 176.117 0.088 0.000 1.032 471 I CA -0.942 60.394 61.300 0.060 0.000 1.073 471 I CB 2.160 40.198 38.000 0.064 0.000 1.251 471 I HN 0.730 nan 8.210 nan 0.000 0.426 472 G N 4.529 113.353 108.800 0.039 0.000 2.327 472 G HA2 0.475 4.437 3.960 0.002 0.000 0.302 472 G HA3 0.475 4.437 3.960 0.002 0.000 0.302 472 G C 0.372 175.298 174.900 0.043 0.000 1.113 472 G CA -0.371 44.745 45.100 0.027 0.000 0.921 472 G HN 0.964 nan 8.290 nan 0.000 0.425 473 V N 0.611 120.558 119.914 0.056 0.000 3.070 473 V HA 0.769 4.891 4.120 0.002 0.000 0.345 473 V C 0.651 176.769 176.094 0.041 0.000 1.403 473 V CA 0.199 62.536 62.300 0.062 0.000 1.155 473 V CB -0.234 31.645 31.823 0.094 0.000 1.140 473 V HN 1.143 nan 8.190 nan 0.000 0.505 474 G N -0.255 108.559 108.800 0.024 0.000 2.320 474 G HA2 0.411 4.372 3.960 0.002 0.000 0.296 474 G HA3 0.411 4.372 3.960 0.002 0.000 0.296 474 G C -0.577 174.323 174.900 -0.000 0.000 1.306 474 G CA -0.075 45.033 45.100 0.014 0.000 0.836 474 G HN -0.093 nan 8.290 nan 0.000 0.517 475 E N -0.124 120.074 120.200 -0.004 0.000 2.474 475 E HA 0.107 4.458 4.350 0.002 0.000 0.195 475 E C 0.938 177.527 176.600 -0.017 0.000 1.039 475 E CA 0.051 56.441 56.400 -0.015 0.000 0.881 475 E CB 0.343 30.036 29.700 -0.012 0.000 0.970 475 E HN 0.259 nan 8.360 nan 0.000 0.486 476 R N 0.424 120.920 120.500 -0.007 0.000 2.577 476 R HA 0.269 4.611 4.340 0.002 0.000 0.269 476 R C 1.809 178.099 176.300 -0.018 0.000 1.084 476 R CA -0.321 55.776 56.100 -0.005 0.000 1.163 476 R CB 0.427 30.731 30.300 0.007 0.000 1.100 476 R HN -0.008 nan 8.270 nan 0.000 0.547 477 I N 1.356 121.917 120.570 -0.016 0.000 2.208 477 I HA -0.297 3.875 4.170 0.002 0.000 0.245 477 I C 2.282 178.378 176.117 -0.036 0.000 1.097 477 I CA 1.564 62.842 61.300 -0.037 0.000 1.363 477 I CB -0.229 37.762 38.000 -0.015 0.000 1.051 477 I HN 0.623 nan 8.210 nan 0.000 0.413 478 E N 0.328 120.523 120.200 -0.008 0.000 2.478 478 E HA -0.197 4.154 4.350 0.002 0.000 0.198 478 E C 0.736 177.351 176.600 0.024 0.000 1.046 478 E CA 0.917 57.323 56.400 0.010 0.000 0.870 478 E CB -0.396 29.317 29.700 0.022 0.000 0.818 478 E HN 0.480 nan 8.360 nan 0.000 0.527 479 D N 0.882 121.290 120.400 0.014 0.000 2.363 479 D HA -0.005 4.636 4.640 0.002 0.000 0.220 479 D C 0.261 176.580 176.300 0.030 0.000 0.994 479 D CA 0.192 54.208 54.000 0.027 0.000 0.890 479 D CB 0.084 40.894 40.800 0.017 0.000 0.906 479 D HN 0.164 nan 8.370 nan 0.000 0.530 480 L N 2.596 123.823 121.223 0.006 0.000 2.389 480 L HA 0.174 4.516 4.340 0.002 0.000 0.265 480 L C -0.187 176.752 176.870 0.115 0.000 1.167 480 L CA -0.359 54.486 54.840 0.008 0.000 1.045 480 L CB -0.080 41.905 42.059 -0.124 0.000 1.351 480 L HN -0.320 nan 8.230 nan 0.000 0.419 481 R N 4.453 125.049 120.500 0.159 0.000 2.389 481 R HA 0.339 4.680 4.340 0.002 0.000 0.295 481 R C -2.360 174.076 176.300 0.226 0.000 1.075 481 R CA -1.992 54.214 56.100 0.177 0.000 1.005 481 R CB 0.118 30.497 30.300 0.131 0.000 0.987 481 R HN 0.364 nan 8.270 nan 0.000 0.452 482 P HA -0.031 nan 4.420 nan 0.000 0.268 482 P C -0.398 176.872 177.300 -0.049 0.000 1.204 482 P CA -0.052 62.964 63.100 -0.140 0.000 0.768 482 P CB 0.218 31.850 31.700 -0.113 0.000 0.842 483 F N 4.821 124.622 119.950 -0.247 0.000 2.504 483 F HA 0.186 4.711 4.527 -0.004 0.000 0.369 483 F C 0.292 176.005 175.800 -0.146 0.000 1.082 483 F CA 0.175 58.070 58.000 -0.175 0.000 1.216 483 F CB 0.254 39.127 39.000 -0.212 0.000 1.108 483 F HN 0.147 nan 8.300 nan 0.000 0.554 484 K N 6.085 125.984 120.400 -0.836 0.000 2.559 484 K HA 0.519 4.840 4.320 0.002 0.000 0.249 484 K C 0.569 176.587 176.600 -0.970 0.000 0.958 484 K CA -0.338 55.526 56.287 -0.705 0.000 0.901 484 K CB 1.590 33.872 32.500 -0.363 0.000 1.124 484 K HN 0.683 nan 8.250 nan 0.000 0.437 485 A N 2.988 125.202 122.820 -1.009 0.000 1.903 485 A HA -0.298 4.023 4.320 0.002 0.000 0.219 485 A C 1.585 179.024 177.584 -0.241 0.000 1.191 485 A CA 2.503 54.172 52.037 -0.613 0.000 0.638 485 A CB -0.574 18.284 19.000 -0.238 0.000 0.823 485 A HN 0.909 nan 8.150 nan 0.000 0.451 486 D N -0.007 120.262 120.400 -0.220 0.000 2.117 486 D HA -0.164 4.477 4.640 0.002 0.000 0.197 486 D C 1.051 177.229 176.300 -0.203 0.000 0.987 486 D CA 1.473 55.392 54.000 -0.135 0.000 0.829 486 D CB -0.644 40.099 40.800 -0.096 0.000 0.961 486 D HN 0.398 nan 8.370 nan 0.000 0.460 487 D N -0.549 119.613 120.400 -0.397 0.000 2.117 487 D HA -0.129 4.513 4.640 0.002 0.000 0.197 487 D C 1.651 177.615 176.300 -0.561 0.000 0.987 487 D CA 0.593 54.060 54.000 -0.889 0.000 0.829 487 D CB -0.643 39.523 40.800 -1.056 0.000 0.961 487 D HN 0.247 nan 8.370 nan 0.000 0.460 488 F N 1.257 120.970 119.950 -0.396 0.000 2.102 488 F HA -0.175 4.354 4.527 0.003 0.000 0.298 488 F C 2.122 177.921 175.800 -0.001 0.000 1.105 488 F CA 1.077 58.985 58.000 -0.153 0.000 1.239 488 F CB -0.043 38.937 39.000 -0.035 0.000 0.991 488 F HN -0.153 nan 8.300 nan 0.000 0.474 489 I N 0.477 121.150 120.570 0.172 0.000 2.226 489 I HA -0.237 3.934 4.170 0.002 0.000 0.245 489 I C 2.363 178.575 176.117 0.158 0.000 1.100 489 I CA 1.354 62.789 61.300 0.225 0.000 1.374 489 I CB -1.300 36.789 38.000 0.149 0.000 1.057 489 I HN 0.216 nan 8.210 nan 0.000 0.413 490 E N 0.873 121.107 120.200 0.057 0.000 2.085 490 E HA -0.180 4.172 4.350 0.002 0.000 0.194 490 E C 2.300 178.997 176.600 0.160 0.000 0.994 490 E CA 1.543 58.026 56.400 0.139 0.000 0.801 490 E CB -0.204 29.626 29.700 0.217 0.000 0.743 490 E HN 0.470 nan 8.360 nan 0.000 0.453 491 A N 0.929 123.777 122.820 0.045 0.000 1.898 491 A HA -0.139 4.182 4.320 0.002 0.000 0.216 491 A C 2.254 179.797 177.584 -0.069 0.000 1.181 491 A CA 1.151 53.201 52.037 0.021 0.000 0.620 491 A CB -0.540 18.414 19.000 -0.077 0.000 0.819 491 A HN 0.235 nan 8.150 nan 0.000 0.442 492 L N -1.926 119.199 121.223 -0.162 0.000 2.056 492 L HA 0.017 4.358 4.340 0.002 0.000 0.207 492 L C 1.888 178.664 176.870 -0.156 0.000 1.078 492 L CA 1.843 56.561 54.840 -0.203 0.000 0.749 492 L CB -0.480 41.459 42.059 -0.200 0.000 0.901 492 L HN 0.343 nan 8.230 nan 0.000 0.433 493 F N -0.164 119.761 119.950 -0.043 0.000 2.743 493 F HA 0.346 4.875 4.527 0.003 0.000 0.297 493 F C 1.531 177.432 175.800 0.170 0.000 1.131 493 F CA 0.074 58.099 58.000 0.042 0.000 1.426 493 F CB -0.742 38.241 39.000 -0.029 0.000 1.116 493 F HN 0.013 nan 8.300 nan 0.000 0.583 494 A N 1.184 124.150 122.820 0.243 0.000 2.477 494 A HA 0.309 4.631 4.320 0.002 0.000 0.246 494 A C 0.739 178.388 177.584 0.107 0.000 1.078 494 A CA -0.503 51.646 52.037 0.186 0.000 0.770 494 A CB 0.169 19.255 19.000 0.143 0.000 1.011 494 A HN 0.284 nan 8.150 nan 0.000 0.494 495 R N 0.000 120.552 120.500 0.086 0.000 2.786 495 R HA 0.000 4.341 4.340 0.002 0.000 0.208 495 R CA 0.000 56.118 56.100 0.030 0.000 0.921 495 R CB 0.000 30.305 30.300 0.009 0.000 0.687 495 R HN 0.000 nan 8.270 nan 0.000 0.535