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 2a4w_1_B DATA FIRST_RESID 202 DATA SEQUENCE SARISLFAVV VEDMAKSLEF YRKLGVEIPA EADSAPHTEA VLDGGIRLAW DATA SEQUENCE DTVETVRSYD PEWQAPTGGH RFAIAFEFPD TASVDKKYAE LVDAGYEGHL DATA SEQUENCE KPWNAVWGQR YAIVKDPDGN VVDLFAPLPL 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 202 S HA 0.000 nan 4.470 nan 0.000 0.327 202 S C 0.000 174.586 174.600 -0.023 0.000 1.055 202 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 202 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 203 A N 0.812 123.614 122.820 -0.029 0.000 2.409 203 A HA 0.686 5.000 4.320 -0.010 0.000 0.246 203 A C 0.537 178.098 177.584 -0.037 0.000 1.099 203 A CA -0.083 51.931 52.037 -0.037 0.000 0.789 203 A CB -0.016 18.956 19.000 -0.047 0.000 1.053 203 A HN 1.177 nan 8.150 nan 0.000 0.503 204 R N 0.227 120.700 120.500 -0.046 0.000 2.673 204 R HA 0.622 4.956 4.340 -0.010 0.000 0.281 204 R C -1.512 174.746 176.300 -0.071 0.000 0.991 204 R CA -0.738 55.335 56.100 -0.044 0.000 0.896 204 R CB 0.930 31.211 30.300 -0.032 0.000 1.201 204 R HN 0.503 nan 8.270 nan 0.000 0.457 205 I N 2.795 123.319 120.570 -0.077 0.000 2.587 205 I HA -0.063 4.100 4.170 -0.010 0.000 0.284 205 I C 0.871 176.909 176.117 -0.131 0.000 1.134 205 I CA 0.388 61.600 61.300 -0.147 0.000 1.410 205 I CB 1.570 39.484 38.000 -0.143 0.000 1.392 205 I HN 0.880 nan 8.210 nan 0.000 0.545 206 S N 6.542 122.138 115.700 -0.174 0.000 2.566 206 S HA 0.350 4.813 4.470 -0.010 0.000 0.234 206 S C 0.130 174.653 174.600 -0.130 0.000 1.075 206 S CA 0.281 58.410 58.200 -0.119 0.000 0.926 206 S CB 0.326 63.466 63.200 -0.100 0.000 0.811 206 S HN 0.416 nan 8.310 nan 0.000 0.518 207 L N 0.367 121.450 121.223 -0.233 0.000 2.424 207 L HA 0.590 4.924 4.340 -0.010 0.000 0.258 207 L C -1.615 175.017 176.870 -0.396 0.000 0.995 207 L CA -0.489 54.232 54.840 -0.198 0.000 0.821 207 L CB 1.761 43.749 42.059 -0.118 0.000 1.383 207 L HN 0.055 nan 8.230 nan 0.000 0.410 208 F N 1.167 121.036 119.950 -0.134 0.000 2.427 208 F HA 0.781 5.297 4.527 -0.018 0.000 0.348 208 F C 0.189 175.831 175.800 -0.263 0.000 1.125 208 F CA -0.549 57.345 58.000 -0.176 0.000 0.989 208 F CB 1.910 40.880 39.000 -0.050 0.000 1.165 208 F HN 0.474 nan 8.300 nan 0.000 0.442 209 A N 3.400 126.121 122.820 -0.164 0.000 2.331 209 A HA 0.835 5.149 4.320 -0.010 0.000 0.320 209 A C -0.908 176.549 177.584 -0.211 0.000 1.138 209 A CA -0.738 51.175 52.037 -0.205 0.000 0.790 209 A CB 1.062 19.989 19.000 -0.122 0.000 1.206 209 A HN 0.690 nan 8.150 nan 0.000 0.470 210 V N 0.736 120.510 119.914 -0.234 0.000 2.630 210 V HA 0.802 4.916 4.120 -0.010 0.000 0.305 210 V C -0.131 175.951 176.094 -0.020 0.000 1.046 210 V CA -0.808 61.435 62.300 -0.094 0.000 0.934 210 V CB 1.353 33.161 31.823 -0.025 0.000 1.003 210 V HN 0.584 nan 8.190 nan 0.000 0.451 211 V N 4.529 124.450 119.914 0.011 0.000 2.465 211 V HA 0.573 4.687 4.120 -0.010 0.000 0.279 211 V C 0.216 176.328 176.094 0.030 0.000 1.045 211 V CA -0.085 62.172 62.300 -0.071 0.000 0.938 211 V CB 1.277 32.942 31.823 -0.264 0.000 0.986 211 V HN 1.061 nan 8.190 nan 0.000 0.467 212 V N 1.848 121.778 119.914 0.027 0.000 2.588 212 V HA 0.602 4.715 4.120 -0.010 0.000 0.304 212 V C 0.648 176.766 176.094 0.041 0.000 1.042 212 V CA -0.530 61.828 62.300 0.096 0.000 0.877 212 V CB 1.811 33.738 31.823 0.173 0.000 0.996 212 V HN 0.763 nan 8.190 nan 0.000 0.425 213 E N 2.635 122.882 120.200 0.078 0.000 2.107 213 E HA -0.077 4.266 4.350 -0.010 0.000 0.191 213 E C 0.541 177.174 176.600 0.055 0.000 0.982 213 E CA 1.619 58.063 56.400 0.074 0.000 0.809 213 E CB 0.238 30.005 29.700 0.110 0.000 0.756 213 E HN 0.915 nan 8.360 nan 0.000 0.459 214 D N -0.717 119.720 120.400 0.062 0.000 2.575 214 D HA 0.050 4.683 4.640 -0.010 0.000 0.250 214 D C 0.360 176.686 176.300 0.043 0.000 1.279 214 D CA -0.340 53.689 54.000 0.048 0.000 0.925 214 D CB 1.170 42.001 40.800 0.050 0.000 1.261 214 D HN 0.054 nan 8.370 nan 0.000 0.567 215 M N 4.351 123.963 119.600 0.021 0.000 2.065 215 M HA -0.119 4.355 4.480 -0.010 0.000 0.259 215 M C 1.844 178.116 176.300 -0.048 0.000 1.069 215 M CA 2.310 57.601 55.300 -0.016 0.000 1.110 215 M CB -0.449 32.136 32.600 -0.026 0.000 1.328 215 M HN 0.491 nan 8.290 nan 0.000 0.405 216 A N 0.063 122.869 122.820 -0.023 0.000 1.892 216 A HA -0.241 4.073 4.320 -0.010 0.000 0.218 216 A C 2.174 179.765 177.584 0.012 0.000 1.188 216 A CA 2.253 54.278 52.037 -0.020 0.000 0.631 216 A CB -0.810 18.189 19.000 -0.003 0.000 0.822 216 A HN 0.640 nan 8.150 nan 0.000 0.447 217 K N -0.547 119.881 120.400 0.047 0.000 2.097 217 K HA -0.088 4.226 4.320 -0.010 0.000 0.205 217 K C 2.421 179.099 176.600 0.130 0.000 1.050 217 K CA 1.286 57.633 56.287 0.101 0.000 0.938 217 K CB -0.242 32.321 32.500 0.104 0.000 0.718 217 K HN 0.471 nan 8.250 nan 0.000 0.442 218 S N 1.370 117.129 115.700 0.100 0.000 2.345 218 S HA -0.034 4.429 4.470 -0.010 0.000 0.219 218 S C 2.010 176.723 174.600 0.188 0.000 1.031 218 S CA 0.661 58.968 58.200 0.178 0.000 0.984 218 S CB -0.178 63.151 63.200 0.215 0.000 0.874 218 S HN 0.177 nan 8.310 nan 0.000 0.451 219 L N 1.294 122.463 121.223 -0.089 0.000 2.079 219 L HA -0.113 4.221 4.340 -0.010 0.000 0.210 219 L C 2.734 179.596 176.870 -0.013 0.000 1.081 219 L CA 1.878 56.593 54.840 -0.208 0.000 0.752 219 L CB -0.711 41.140 42.059 -0.348 0.000 0.896 219 L HN 0.513 nan 8.230 nan 0.000 0.433 220 E N 0.450 120.670 120.200 0.033 0.000 2.058 220 E HA -0.301 4.043 4.350 -0.010 0.000 0.194 220 E C 2.147 178.791 176.600 0.075 0.000 0.997 220 E CA 1.691 58.132 56.400 0.067 0.000 0.801 220 E CB -0.197 29.575 29.700 0.120 0.000 0.746 220 E HN 0.398 nan 8.360 nan 0.000 0.450 221 F N -0.030 119.853 119.950 -0.111 0.000 2.075 221 F HA -0.218 4.301 4.527 -0.012 0.000 0.297 221 F C 1.768 177.321 175.800 -0.412 0.000 1.113 221 F CA 1.616 59.353 58.000 -0.437 0.000 1.218 221 F CB -0.409 38.145 39.000 -0.744 0.000 0.984 221 F HN 0.065 nan 8.300 nan 0.000 0.472 222 Y N 0.527 120.862 120.300 0.058 0.000 2.352 222 Y HA -0.078 4.464 4.550 -0.012 0.000 0.292 222 Y C 2.514 178.354 175.900 -0.100 0.000 1.136 222 Y CA 1.295 59.403 58.100 0.013 0.000 1.227 222 Y CB -0.546 38.115 38.460 0.335 0.000 0.991 222 Y HN -0.008 nan 8.280 nan 0.000 0.545 223 R N 0.248 120.752 120.500 0.007 0.000 2.115 223 R HA -0.126 4.208 4.340 -0.010 0.000 0.230 223 R C 1.830 178.073 176.300 -0.095 0.000 1.111 223 R CA 1.099 57.185 56.100 -0.024 0.000 0.976 223 R CB -0.195 30.088 30.300 -0.029 0.000 0.870 223 R HN 0.315 nan 8.270 nan 0.000 0.445 224 K N 0.474 120.757 120.400 -0.196 0.000 2.515 224 K HA -0.033 4.280 4.320 -0.010 0.000 0.196 224 K C 1.249 177.672 176.600 -0.295 0.000 1.038 224 K CA 0.668 56.815 56.287 -0.234 0.000 0.967 224 K CB 0.181 32.506 32.500 -0.292 0.000 0.780 224 K HN 0.191 nan 8.250 nan 0.000 0.483 225 L N -0.467 120.538 121.223 -0.364 0.000 2.769 225 L HA 0.179 4.513 4.340 -0.010 0.000 0.240 225 L C 0.876 177.641 176.870 -0.174 0.000 1.163 225 L CA -0.055 54.516 54.840 -0.449 0.000 0.962 225 L CB 0.695 42.140 42.059 -1.024 0.000 1.258 225 L HN 0.320 nan 8.230 nan 0.000 0.513 226 G N -0.061 108.702 108.800 -0.062 0.000 2.176 226 G HA2 -0.251 3.702 3.960 -0.010 0.000 0.253 226 G HA3 -0.251 3.702 3.960 -0.010 0.000 0.253 226 G C 0.289 175.245 174.900 0.092 0.000 0.979 226 G CA 0.056 45.166 45.100 0.017 0.000 0.641 226 G HN 0.091 nan 8.290 nan 0.000 0.530 227 V N 0.747 120.759 119.914 0.163 0.000 2.572 227 V HA 0.418 4.532 4.120 -0.010 0.000 0.291 227 V C 0.783 176.954 176.094 0.127 0.000 1.039 227 V CA -0.006 62.424 62.300 0.216 0.000 1.055 227 V CB 1.584 33.633 31.823 0.377 0.000 0.969 227 V HN 0.376 nan 8.190 nan 0.000 0.482 228 E N 4.681 124.946 120.200 0.108 0.000 2.070 228 E HA 0.478 4.822 4.350 -0.010 0.000 0.282 228 E C -0.884 175.748 176.600 0.053 0.000 1.104 228 E CA 0.154 56.591 56.400 0.063 0.000 0.876 228 E CB 0.234 29.966 29.700 0.053 0.000 1.055 228 E HN 0.551 nan 8.360 nan 0.000 0.401 229 I N 6.903 127.477 120.570 0.008 0.000 2.468 229 I HA 0.310 4.474 4.170 -0.010 0.000 0.285 229 I C -2.121 173.970 176.117 -0.044 0.000 1.039 229 I CA -2.374 58.901 61.300 -0.041 0.000 1.074 229 I CB 1.951 39.859 38.000 -0.152 0.000 1.228 229 I HN 0.402 nan 8.210 nan 0.000 0.436 230 P HA 0.036 nan 4.420 nan 0.000 0.265 230 P C 0.750 178.028 177.300 -0.037 0.000 1.193 230 P CA -0.026 63.060 63.100 -0.023 0.000 0.765 230 P CB 1.176 32.870 31.700 -0.010 0.000 0.823 231 A N 4.291 127.094 122.820 -0.029 0.000 1.940 231 A HA -0.287 4.026 4.320 -0.010 0.000 0.221 231 A C 1.941 179.506 177.584 -0.032 0.000 1.190 231 A CA 2.187 54.205 52.037 -0.031 0.000 0.647 231 A CB -1.175 17.814 19.000 -0.019 0.000 0.821 231 A HN 0.598 nan 8.150 nan 0.000 0.457 232 E N 0.049 120.235 120.200 -0.023 0.000 2.209 232 E HA -0.064 4.279 4.350 -0.010 0.000 0.196 232 E C 2.061 178.646 176.600 -0.025 0.000 0.993 232 E CA 1.164 57.554 56.400 -0.017 0.000 0.819 232 E CB -0.495 29.200 29.700 -0.007 0.000 0.745 232 E HN 0.653 nan 8.360 nan 0.000 0.477 233 A N 1.299 124.094 122.820 -0.041 0.000 2.076 233 A HA -0.253 4.060 4.320 -0.010 0.000 0.220 233 A C 1.421 178.961 177.584 -0.073 0.000 1.160 233 A CA 1.689 53.690 52.037 -0.060 0.000 0.653 233 A CB -0.454 18.486 19.000 -0.101 0.000 0.801 233 A HN 0.101 nan 8.150 nan 0.000 0.455 234 D N 0.233 120.592 120.400 -0.068 0.000 2.190 234 D HA -0.123 4.511 4.640 -0.010 0.000 0.200 234 D C 2.037 178.316 176.300 -0.035 0.000 0.992 234 D CA 1.774 55.738 54.000 -0.060 0.000 0.854 234 D CB -0.190 40.585 40.800 -0.042 0.000 0.936 234 D HN 0.615 nan 8.370 nan 0.000 0.462 235 S N -1.203 114.484 115.700 -0.022 0.000 2.572 235 S HA 0.501 4.965 4.470 -0.010 0.000 0.228 235 S C 0.617 175.218 174.600 0.002 0.000 0.963 235 S CA -0.462 57.734 58.200 -0.007 0.000 0.939 235 S CB 0.468 63.666 63.200 -0.003 0.000 0.804 235 S HN 0.200 nan 8.310 nan 0.000 0.480 236 A N 2.896 125.716 122.820 -0.000 0.000 2.304 236 A HA 0.697 5.010 4.320 -0.010 0.000 0.301 236 A C -1.289 176.317 177.584 0.036 0.000 1.132 236 A CA -1.830 50.221 52.037 0.022 0.000 0.819 236 A CB 0.715 19.731 19.000 0.026 0.000 1.094 236 A HN 0.253 nan 8.150 nan 0.000 0.492 237 P HA -0.009 nan 4.420 nan 0.000 0.227 237 P C -0.016 177.369 177.300 0.141 0.000 1.161 237 P CA 1.304 64.450 63.100 0.076 0.000 0.788 237 P CB 0.049 31.788 31.700 0.066 0.000 0.822 238 H N -1.371 117.730 119.070 0.052 0.000 2.894 238 H HA 0.598 5.147 4.556 -0.011 0.000 0.367 238 H C -1.315 174.076 175.328 0.106 0.000 1.144 238 H CA -0.271 55.828 56.048 0.084 0.000 1.180 238 H CB 1.594 31.395 29.762 0.064 0.000 1.758 238 H HN -0.337 nan 8.280 nan 0.000 0.541 239 T N 3.985 118.229 114.554 -0.517 0.000 2.894 239 T HA 0.427 4.770 4.350 -0.010 0.000 0.309 239 T C -1.492 173.110 174.700 -0.162 0.000 1.208 239 T CA -0.999 60.963 62.100 -0.231 0.000 1.016 239 T CB 1.809 70.643 68.868 -0.058 0.000 1.192 239 T HN 0.736 nan 8.240 nan 0.000 0.491 240 E N 0.220 120.454 120.200 0.056 0.000 2.352 240 E HA 0.715 5.059 4.350 -0.010 0.000 0.280 240 E C -1.641 175.097 176.600 0.230 0.000 0.930 240 E CA -1.404 55.091 56.400 0.158 0.000 0.765 240 E CB 1.919 31.665 29.700 0.076 0.000 1.219 240 E HN 0.684 nan 8.360 nan 0.000 0.434 241 A N 2.135 125.106 122.820 0.251 0.000 2.343 241 A HA 0.558 4.872 4.320 -0.010 0.000 0.316 241 A C -0.571 177.078 177.584 0.107 0.000 1.104 241 A CA -0.805 51.354 52.037 0.203 0.000 0.768 241 A CB 1.498 20.683 19.000 0.310 0.000 1.213 241 A HN 0.377 nan 8.150 nan 0.000 0.456 242 V N 4.305 124.269 119.914 0.084 0.000 2.432 242 V HA 0.265 4.379 4.120 -0.010 0.000 0.271 242 V C 0.390 176.514 176.094 0.050 0.000 1.046 242 V CA 0.160 62.494 62.300 0.057 0.000 0.945 242 V CB 0.111 31.962 31.823 0.047 0.000 0.992 242 V HN 0.776 nan 8.190 nan 0.000 0.471 243 L N 2.780 124.027 121.223 0.040 0.000 2.687 243 L HA 0.548 4.882 4.340 -0.010 0.000 0.252 243 L C 0.448 177.329 176.870 0.019 0.000 1.115 243 L CA -1.108 53.748 54.840 0.026 0.000 0.893 243 L CB 0.413 42.479 42.059 0.012 0.000 1.670 243 L HN 0.481 nan 8.230 nan 0.000 0.531 244 D N 0.775 121.180 120.400 0.007 0.000 2.472 244 D HA 0.065 4.699 4.640 -0.010 0.000 0.237 244 D C 0.990 177.298 176.300 0.015 0.000 1.141 244 D CA 1.345 55.348 54.000 0.006 0.000 0.875 244 D CB 0.767 41.564 40.800 -0.005 0.000 1.192 244 D HN 0.836 nan 8.370 nan 0.000 0.450 245 G N 1.603 110.411 108.800 0.014 0.000 2.196 245 G HA2 -0.301 3.653 3.960 -0.010 0.000 0.268 245 G HA3 -0.301 3.653 3.960 -0.010 0.000 0.268 245 G C 1.091 176.001 174.900 0.018 0.000 0.975 245 G CA 0.613 45.723 45.100 0.016 0.000 0.648 245 G HN 1.290 nan 8.290 nan 0.000 0.538 246 G N -0.953 107.859 108.800 0.020 0.000 2.234 246 G HA2 -0.232 3.721 3.960 -0.010 0.000 0.235 246 G HA3 -0.232 3.721 3.960 -0.010 0.000 0.235 246 G C 0.546 175.461 174.900 0.025 0.000 0.997 246 G CA 0.279 45.391 45.100 0.020 0.000 0.623 246 G HN 1.310 nan 8.290 nan 0.000 0.514 247 I N 1.447 122.039 120.570 0.037 0.000 2.815 247 I HA 0.229 4.392 4.170 -0.010 0.000 0.291 247 I C 1.114 177.264 176.117 0.055 0.000 1.209 247 I CA 0.371 61.704 61.300 0.055 0.000 1.431 247 I CB 0.430 38.499 38.000 0.115 0.000 1.351 247 I HN 0.136 nan 8.210 nan 0.000 0.585 248 R N 4.575 125.102 120.500 0.045 0.000 2.711 248 R HA 0.605 4.938 4.340 -0.010 0.000 0.284 248 R C -1.198 175.102 176.300 0.001 0.000 0.968 248 R CA -0.995 55.121 56.100 0.026 0.000 0.924 248 R CB 1.878 32.190 30.300 0.018 0.000 1.162 248 R HN 0.345 nan 8.270 nan 0.000 0.465 249 L N 1.759 122.928 121.223 -0.090 0.000 2.296 249 L HA 0.722 5.055 4.340 -0.010 0.000 0.286 249 L C -1.042 175.490 176.870 -0.563 0.000 1.023 249 L CA -0.068 54.584 54.840 -0.313 0.000 0.812 249 L CB 1.478 43.301 42.059 -0.393 0.000 1.223 249 L HN 0.798 nan 8.230 nan 0.000 0.421 250 A N 4.786 127.229 122.820 -0.629 0.000 2.430 250 A HA 0.862 5.176 4.320 -0.010 0.000 0.300 250 A C -1.731 175.467 177.584 -0.643 0.000 1.124 250 A CA -0.628 51.118 52.037 -0.484 0.000 0.766 250 A CB 1.232 20.162 19.000 -0.118 0.000 1.328 250 A HN 0.729 nan 8.150 nan 0.000 0.424 251 W N 0.763 121.962 121.300 -0.168 0.000 2.883 251 W HA 0.458 5.114 4.660 -0.006 0.000 0.335 251 W C -1.494 174.974 176.519 -0.085 0.000 1.083 251 W CA -0.476 56.803 57.345 -0.110 0.000 1.233 251 W CB 2.241 31.638 29.460 -0.105 0.000 1.412 251 W HN 0.641 nan 8.180 nan 0.000 0.490 252 D N 1.614 122.115 120.400 0.169 0.000 2.896 252 D HA 0.163 4.797 4.640 -0.010 0.000 0.241 252 D C 0.180 176.499 176.300 0.032 0.000 1.188 252 D CA -0.162 53.916 54.000 0.130 0.000 0.879 252 D CB 2.834 43.711 40.800 0.129 0.000 1.553 252 D HN 0.168 nan 8.370 nan 0.000 0.515 253 T N -1.645 112.921 114.554 0.020 0.000 2.856 253 T HA 0.096 4.440 4.350 -0.010 0.000 0.306 253 T C 1.667 176.277 174.700 -0.151 0.000 1.062 253 T CA -0.626 61.452 62.100 -0.037 0.000 1.083 253 T CB 0.939 69.799 68.868 -0.012 0.000 0.984 253 T HN 0.077 nan 8.240 nan 0.000 0.542 254 V N 2.322 122.120 119.914 -0.194 0.000 2.332 254 V HA -0.170 3.944 4.120 -0.010 0.000 0.248 254 V C 2.669 178.624 176.094 -0.231 0.000 1.055 254 V CA 2.272 64.370 62.300 -0.336 0.000 1.038 254 V CB -1.101 30.615 31.823 -0.179 0.000 0.651 254 V HN 0.919 nan 8.190 nan 0.000 0.450 255 E N -0.385 119.746 120.200 -0.115 0.000 2.110 255 E HA -0.173 4.170 4.350 -0.010 0.000 0.193 255 E C 2.249 178.779 176.600 -0.117 0.000 0.988 255 E CA 1.633 57.983 56.400 -0.083 0.000 0.804 255 E CB -0.642 29.036 29.700 -0.037 0.000 0.745 255 E HN 0.473 nan 8.360 nan 0.000 0.458 256 T N -0.008 114.478 114.554 -0.114 0.000 2.777 256 T HA -0.102 4.242 4.350 -0.010 0.000 0.266 256 T C 1.886 176.457 174.700 -0.215 0.000 1.040 256 T CA 1.021 63.065 62.100 -0.093 0.000 1.141 256 T CB -0.175 68.682 68.868 -0.018 0.000 0.868 256 T HN -0.023 nan 8.240 nan 0.000 0.444 257 V N 1.290 120.994 119.914 -0.350 0.000 2.427 257 V HA -0.095 4.018 4.120 -0.010 0.000 0.248 257 V C 2.416 177.993 176.094 -0.861 0.000 1.051 257 V CA 1.522 63.414 62.300 -0.680 0.000 1.048 257 V CB -0.522 30.888 31.823 -0.688 0.000 0.666 257 V HN 0.380 nan 8.190 nan 0.000 0.456 258 R N 0.635 120.864 120.500 -0.451 0.000 2.328 258 R HA -0.091 4.243 4.340 -0.010 0.000 0.207 258 R C 2.424 178.577 176.300 -0.245 0.000 1.056 258 R CA 1.121 57.057 56.100 -0.273 0.000 1.016 258 R CB -0.328 29.909 30.300 -0.106 0.000 0.872 258 R HN 0.724 nan 8.270 nan 0.000 0.471 259 S N 0.137 115.662 115.700 -0.293 0.000 2.402 259 S HA -0.174 4.290 4.470 -0.010 0.000 0.229 259 S C 1.679 176.254 174.600 -0.042 0.000 1.021 259 S CA 0.898 59.029 58.200 -0.115 0.000 0.974 259 S CB -0.212 62.974 63.200 -0.023 0.000 0.800 259 S HN 0.613 nan 8.310 nan 0.000 0.484 260 Y N -0.742 119.554 120.300 -0.008 0.000 2.430 260 Y HA 0.583 5.127 4.550 -0.011 0.000 0.254 260 Y C -0.272 175.641 175.900 0.021 0.000 1.088 260 Y CA -0.726 57.374 58.100 -0.000 0.000 1.267 260 Y CB -0.046 38.406 38.460 -0.013 0.000 1.204 260 Y HN 0.084 nan 8.280 nan 0.000 0.515 261 D N 2.753 123.018 120.400 -0.225 0.000 2.607 261 D HA 0.246 4.880 4.640 -0.010 0.000 0.318 261 D C -1.942 174.344 176.300 -0.022 0.000 1.212 261 D CA -2.077 51.906 54.000 -0.027 0.000 0.861 261 D CB 1.058 41.874 40.800 0.027 0.000 1.064 261 D HN 0.070 nan 8.370 nan 0.000 0.500 262 P HA -0.181 nan 4.420 nan 0.000 0.217 262 P C 0.599 177.934 177.300 0.058 0.000 1.148 262 P CA 1.150 64.257 63.100 0.012 0.000 0.828 262 P CB 0.501 32.209 31.700 0.014 0.000 0.783 263 E N -2.074 118.171 120.200 0.075 0.000 2.476 263 E HA -0.042 4.301 4.350 -0.010 0.000 0.191 263 E C 0.397 177.060 176.600 0.105 0.000 1.064 263 E CA -0.513 55.930 56.400 0.072 0.000 0.866 263 E CB -0.302 29.422 29.700 0.039 0.000 0.952 263 E HN 0.297 nan 8.360 nan 0.000 0.492 264 W N 2.893 124.171 121.300 -0.037 0.000 2.314 264 W HA -0.093 4.559 4.660 -0.013 0.000 0.339 264 W C 0.022 176.530 176.519 -0.018 0.000 1.293 264 W CA 0.808 58.136 57.345 -0.030 0.000 1.288 264 W CB 0.512 29.939 29.460 -0.055 0.000 1.186 264 W HN -0.074 nan 8.180 nan 0.000 0.566 265 Q N 4.553 123.949 119.800 -0.673 0.000 2.345 265 Q HA 0.440 4.773 4.340 -0.010 0.000 0.275 265 Q C -0.498 174.714 176.000 -1.313 0.000 1.063 265 Q CA -0.800 54.639 55.803 -0.606 0.000 0.819 265 Q CB 1.728 30.287 28.738 -0.297 0.000 1.356 265 Q HN 0.622 nan 8.270 nan 0.000 0.418 266 A N 3.811 126.107 122.820 -0.873 0.000 2.540 266 A HA 0.437 4.751 4.320 -0.010 0.000 0.239 266 A C -1.676 175.688 177.584 -0.367 0.000 1.061 266 A CA -0.350 51.343 52.037 -0.573 0.000 0.758 266 A CB -0.598 18.407 19.000 0.008 0.000 0.991 266 A HN 0.425 nan 8.150 nan 0.000 0.502 267 P HA 0.549 nan 4.420 nan 0.000 0.279 267 P C -0.454 176.814 177.300 -0.053 0.000 1.276 267 P CA -0.199 62.814 63.100 -0.145 0.000 0.801 267 P CB 1.041 32.685 31.700 -0.093 0.000 1.127 268 T N -3.994 110.540 114.554 -0.034 0.000 2.906 268 T HA 0.727 5.071 4.350 -0.010 0.000 0.295 268 T C 0.073 174.779 174.700 0.010 0.000 1.061 268 T CA -0.078 62.020 62.100 -0.003 0.000 1.000 268 T CB 1.397 70.261 68.868 -0.007 0.000 1.103 268 T HN 0.908 nan 8.240 nan 0.000 0.486 269 G N 0.122 108.939 108.800 0.029 0.000 2.422 269 G HA2 0.409 4.362 3.960 -0.010 0.000 0.607 269 G HA3 0.409 4.362 3.960 -0.010 0.000 0.607 269 G C 0.065 174.999 174.900 0.057 0.000 1.270 269 G CA -0.208 44.915 45.100 0.038 0.000 0.992 269 G HN 1.375 nan 8.290 nan 0.000 0.499 270 G N -0.313 108.523 108.800 0.060 0.000 2.716 270 G HA2 0.535 4.488 3.960 -0.010 0.000 0.251 270 G HA3 0.535 4.488 3.960 -0.010 0.000 0.251 270 G C 0.510 175.470 174.900 0.100 0.000 1.224 270 G CA 0.548 45.702 45.100 0.091 0.000 0.891 270 G HN 1.571 nan 8.290 nan 0.000 0.561 271 H N -0.677 118.412 119.070 0.031 0.000 2.511 271 H HA 0.396 4.946 4.556 -0.011 0.000 0.346 271 H C 0.322 175.706 175.328 0.093 0.000 1.128 271 H CA -0.689 55.399 56.048 0.068 0.000 1.342 271 H CB 1.431 31.226 29.762 0.055 0.000 1.470 271 H HN 0.455 nan 8.280 nan 0.000 0.546 272 R N 1.497 122.051 120.500 0.091 0.000 2.373 272 R HA 0.137 4.470 4.340 -0.010 0.000 0.221 272 R C -0.539 175.900 176.300 0.233 0.000 0.893 272 R CA -0.065 56.070 56.100 0.058 0.000 1.049 272 R CB 0.607 30.964 30.300 0.095 0.000 1.119 272 R HN 0.554 nan 8.270 nan 0.000 0.535 273 F N 0.312 120.359 119.950 0.161 0.000 2.591 273 F HA 0.618 5.134 4.527 -0.017 0.000 0.309 273 F C -1.763 174.190 175.800 0.255 0.000 1.098 273 F CA -0.868 57.242 58.000 0.184 0.000 0.937 273 F CB 1.786 40.870 39.000 0.140 0.000 1.250 273 F HN -0.149 nan 8.300 nan 0.000 0.447 274 A N 6.200 128.733 122.820 -0.478 0.000 2.475 274 A HA 0.818 5.132 4.320 -0.010 0.000 0.301 274 A C -1.713 175.450 177.584 -0.702 0.000 1.059 274 A CA -0.702 51.066 52.037 -0.449 0.000 0.710 274 A CB 1.435 20.375 19.000 -0.099 0.000 1.288 274 A HN 0.724 nan 8.150 nan 0.000 0.408 275 I N 1.596 121.918 120.570 -0.413 0.000 2.389 275 I HA 0.553 4.717 4.170 -0.010 0.000 0.288 275 I C 0.395 176.482 176.117 -0.051 0.000 0.999 275 I CA -0.476 60.643 61.300 -0.301 0.000 1.129 275 I CB 1.974 39.919 38.000 -0.093 0.000 1.288 275 I HN 0.716 nan 8.210 nan 0.000 0.444 276 A N 6.977 129.736 122.820 -0.103 0.000 2.258 276 A HA 0.725 5.039 4.320 -0.010 0.000 0.316 276 A C -1.001 176.609 177.584 0.043 0.000 1.279 276 A CA -0.269 51.851 52.037 0.138 0.000 0.876 276 A CB 0.132 19.269 19.000 0.229 0.000 1.170 276 A HN 0.523 nan 8.150 nan 0.000 0.520 277 F N 1.151 121.156 119.950 0.091 0.000 2.410 277 F HA 0.400 4.923 4.527 -0.008 0.000 0.349 277 F C 0.737 176.226 175.800 -0.518 0.000 1.117 277 F CA -0.163 57.738 58.000 -0.165 0.000 1.104 277 F CB 1.585 40.489 39.000 -0.161 0.000 1.122 277 F HN 0.694 nan 8.300 nan 0.000 0.483 278 E N 3.291 123.098 120.200 -0.656 0.000 2.216 278 E HA 0.480 4.824 4.350 -0.010 0.000 0.279 278 E C -1.521 174.608 176.600 -0.785 0.000 0.997 278 E CA -0.422 55.343 56.400 -1.059 0.000 0.817 278 E CB 0.871 30.071 29.700 -0.833 0.000 1.096 278 E HN 0.402 nan 8.360 nan 0.000 0.393 279 F N 3.759 123.463 119.950 -0.410 0.000 2.538 279 F HA 0.346 4.866 4.527 -0.012 0.000 0.325 279 F C -1.258 174.454 175.800 -0.147 0.000 1.066 279 F CA -1.962 55.916 58.000 -0.203 0.000 0.946 279 F CB 1.489 40.393 39.000 -0.160 0.000 1.199 279 F HN 0.457 nan 8.300 nan 0.000 0.473 280 P HA -0.062 nan 4.420 nan 0.000 0.220 280 P C -0.771 176.556 177.300 0.046 0.000 1.148 280 P CA 1.349 64.471 63.100 0.037 0.000 0.803 280 P CB -0.009 31.709 31.700 0.030 0.000 0.782 281 D N -3.929 116.510 120.400 0.065 0.000 2.615 281 D HA 0.142 4.776 4.640 -0.010 0.000 0.267 281 D C 0.856 177.163 176.300 0.012 0.000 1.236 281 D CA -0.486 53.533 54.000 0.032 0.000 0.839 281 D CB 0.015 40.826 40.800 0.017 0.000 1.380 281 D HN -0.234 nan 8.370 nan 0.000 0.433 282 T N -2.664 111.884 114.554 -0.010 0.000 2.788 282 T HA -0.107 4.236 4.350 -0.010 0.000 0.268 282 T C 1.967 176.623 174.700 -0.072 0.000 1.044 282 T CA 1.303 63.378 62.100 -0.042 0.000 1.139 282 T CB -0.728 68.117 68.868 -0.039 0.000 0.867 282 T HN 0.562 nan 8.240 nan 0.000 0.454 283 A N 1.542 124.330 122.820 -0.053 0.000 1.933 283 A HA -0.009 4.305 4.320 -0.010 0.000 0.218 283 A C 2.716 180.242 177.584 -0.097 0.000 1.175 283 A CA 1.924 53.924 52.037 -0.061 0.000 0.628 283 A CB -1.134 17.844 19.000 -0.036 0.000 0.814 283 A HN 0.547 nan 8.150 nan 0.000 0.444 284 S N -0.508 115.132 115.700 -0.099 0.000 2.382 284 S HA -0.126 4.338 4.470 -0.010 0.000 0.228 284 S C 1.892 176.223 174.600 -0.448 0.000 1.027 284 S CA 1.377 59.483 58.200 -0.157 0.000 0.991 284 S CB -0.417 62.786 63.200 0.006 0.000 0.823 284 S HN 0.374 nan 8.310 nan 0.000 0.469 285 V N 2.544 122.181 119.914 -0.461 0.000 2.261 285 V HA -0.193 3.921 4.120 -0.010 0.000 0.246 285 V C 2.071 177.960 176.094 -0.341 0.000 1.047 285 V CA 1.928 63.868 62.300 -0.600 0.000 1.015 285 V CB -0.778 30.852 31.823 -0.321 0.000 0.642 285 V HN 0.390 nan 8.190 nan 0.000 0.446 286 D N -0.104 120.182 120.400 -0.191 0.000 2.123 286 D HA -0.199 4.435 4.640 -0.010 0.000 0.196 286 D C 2.139 178.410 176.300 -0.047 0.000 0.992 286 D CA 1.400 55.348 54.000 -0.085 0.000 0.833 286 D CB -0.255 40.505 40.800 -0.065 0.000 0.954 286 D HN 0.374 nan 8.370 nan 0.000 0.455 287 K N 0.272 120.611 120.400 -0.102 0.000 2.026 287 K HA -0.163 4.151 4.320 -0.010 0.000 0.208 287 K C 1.982 178.524 176.600 -0.096 0.000 1.048 287 K CA 1.172 57.411 56.287 -0.080 0.000 0.929 287 K CB 0.072 32.522 32.500 -0.084 0.000 0.713 287 K HN -0.162 nan 8.250 nan 0.000 0.439 288 K N -0.039 120.244 120.400 -0.195 0.000 2.097 288 K HA -0.178 4.136 4.320 -0.010 0.000 0.206 288 K C 1.921 178.447 176.600 -0.124 0.000 1.049 288 K CA 1.411 57.578 56.287 -0.200 0.000 0.933 288 K CB -0.552 31.718 32.500 -0.384 0.000 0.717 288 K HN 0.230 nan 8.250 nan 0.000 0.442 289 Y N 0.224 120.410 120.300 -0.189 0.000 2.145 289 Y HA -0.189 4.355 4.550 -0.011 0.000 0.286 289 Y C 1.941 177.817 175.900 -0.041 0.000 1.145 289 Y CA 2.150 60.196 58.100 -0.091 0.000 1.148 289 Y CB -0.578 37.842 38.460 -0.067 0.000 0.981 289 Y HN 0.112 nan 8.280 nan 0.000 0.507 290 A N 0.132 123.001 122.820 0.081 0.000 1.933 290 A HA -0.247 4.066 4.320 -0.010 0.000 0.218 290 A C 2.239 179.784 177.584 -0.066 0.000 1.175 290 A CA 1.876 53.925 52.037 0.020 0.000 0.628 290 A CB -0.936 18.096 19.000 0.054 0.000 0.814 290 A HN 0.686 nan 8.150 nan 0.000 0.444 291 E N -0.031 120.128 120.200 -0.069 0.000 2.051 291 E HA -0.176 4.168 4.350 -0.010 0.000 0.192 291 E C 1.939 178.501 176.600 -0.063 0.000 0.991 291 E CA 1.261 57.622 56.400 -0.066 0.000 0.799 291 E CB -0.228 29.431 29.700 -0.068 0.000 0.748 291 E HN 0.632 nan 8.360 nan 0.000 0.449 292 L N 0.404 121.577 121.223 -0.084 0.000 2.056 292 L HA -0.146 4.188 4.340 -0.010 0.000 0.207 292 L C 2.589 179.471 176.870 0.020 0.000 1.078 292 L CA 0.601 55.468 54.840 0.045 0.000 0.749 292 L CB -0.276 41.755 42.059 -0.047 0.000 0.901 292 L HN 0.098 nan 8.230 nan 0.000 0.433 293 V N 0.111 119.915 119.914 -0.184 0.000 2.427 293 V HA -0.302 3.811 4.120 -0.010 0.000 0.248 293 V C 2.117 178.141 176.094 -0.117 0.000 1.051 293 V CA 2.141 64.328 62.300 -0.188 0.000 1.048 293 V CB -0.429 31.208 31.823 -0.309 0.000 0.666 293 V HN 0.511 nan 8.190 nan 0.000 0.456 294 D N 0.441 120.780 120.400 -0.101 0.000 2.219 294 D HA -0.090 4.544 4.640 -0.010 0.000 0.205 294 D C 1.851 178.079 176.300 -0.120 0.000 0.970 294 D CA 1.114 55.062 54.000 -0.085 0.000 0.851 294 D CB -0.082 40.681 40.800 -0.062 0.000 0.943 294 D HN 0.400 nan 8.370 nan 0.000 0.488 295 A N -0.901 121.826 122.820 -0.155 0.000 2.235 295 A HA 0.446 4.759 4.320 -0.010 0.000 0.208 295 A C 1.855 179.145 177.584 -0.490 0.000 1.172 295 A CA 0.865 52.738 52.037 -0.273 0.000 0.786 295 A CB -0.628 18.238 19.000 -0.223 0.000 0.804 295 A HN 0.476 nan 8.150 nan 0.000 0.479 296 G N -2.425 106.171 108.800 -0.340 0.000 2.175 296 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.244 296 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.244 296 G C 0.006 174.747 174.900 -0.265 0.000 0.982 296 G CA 0.223 45.145 45.100 -0.297 0.000 0.641 296 G HN 0.398 nan 8.290 nan 0.000 0.527 297 Y N 0.906 121.205 120.300 -0.001 0.000 2.379 297 Y HA 0.451 4.995 4.550 -0.009 0.000 0.337 297 Y C 1.035 176.930 175.900 -0.008 0.000 1.238 297 Y CA -0.704 57.409 58.100 0.022 0.000 1.405 297 Y CB 0.520 39.059 38.460 0.130 0.000 1.310 297 Y HN 0.279 nan 8.280 nan 0.000 0.569 298 E N 1.305 121.616 120.200 0.184 0.000 2.292 298 E HA 0.175 4.519 4.350 -0.010 0.000 0.265 298 E C -0.006 176.675 176.600 0.135 0.000 1.093 298 E CA -0.264 56.211 56.400 0.125 0.000 0.922 298 E CB 0.051 29.818 29.700 0.112 0.000 1.001 298 E HN 0.842 nan 8.360 nan 0.000 0.444 299 G N 3.812 112.679 108.800 0.110 0.000 2.448 299 G HA2 0.008 3.962 3.960 -0.010 0.000 0.309 299 G HA3 0.008 3.962 3.960 -0.010 0.000 0.309 299 G C 0.196 175.282 174.900 0.311 0.000 1.027 299 G CA -0.327 44.879 45.100 0.176 0.000 1.104 299 G HN 0.734 nan 8.290 nan 0.000 0.428 300 H N 2.831 122.048 119.070 0.244 0.000 2.317 300 H HA 0.231 4.780 4.556 -0.011 0.000 0.304 300 H C 0.547 175.982 175.328 0.178 0.000 1.067 300 H CA 1.134 57.294 56.048 0.185 0.000 1.352 300 H CB 0.175 30.034 29.762 0.162 0.000 1.398 300 H HN 0.328 nan 8.280 nan 0.000 0.510 301 L N 2.312 123.670 121.223 0.225 0.000 2.441 301 L HA 0.247 4.580 4.340 -0.010 0.000 0.270 301 L C -0.587 176.320 176.870 0.062 0.000 0.973 301 L CA -1.033 53.837 54.840 0.051 0.000 0.842 301 L CB 2.133 44.212 42.059 0.033 0.000 1.239 301 L HN 0.273 nan 8.230 nan 0.000 0.406 302 K N 2.601 122.939 120.400 -0.104 0.000 2.336 302 K HA 0.315 4.629 4.320 -0.010 0.000 0.262 302 K C -2.510 173.950 176.600 -0.233 0.000 0.992 302 K CA -1.429 54.587 56.287 -0.452 0.000 0.927 302 K CB -0.070 32.305 32.500 -0.208 0.000 0.956 302 K HN 0.103 nan 8.250 nan 0.000 0.495 303 P HA -0.089 nan 4.420 nan 0.000 0.263 303 P C -1.303 176.086 177.300 0.148 0.000 1.175 303 P CA 0.402 63.432 63.100 -0.116 0.000 0.761 303 P CB 0.023 31.602 31.700 -0.203 0.000 0.794 304 W N 2.209 123.434 121.300 -0.124 0.000 3.066 304 W HA 0.420 5.072 4.660 -0.014 0.000 0.330 304 W C -1.508 174.940 176.519 -0.118 0.000 1.253 304 W CA -0.853 56.425 57.345 -0.112 0.000 1.187 304 W CB 0.636 30.030 29.460 -0.109 0.000 1.434 304 W HN 0.014 nan 8.180 nan 0.000 0.572 305 N N 2.546 121.181 118.700 -0.108 0.000 2.482 305 N HA 0.392 5.126 4.740 -0.010 0.000 0.242 305 N C 0.028 175.255 175.510 -0.472 0.000 1.100 305 N CA 0.059 52.937 53.050 -0.288 0.000 0.946 305 N CB 1.105 39.523 38.487 -0.115 0.000 1.227 305 N HN 0.702 nan 8.380 nan 0.000 0.508 306 A N 1.451 123.635 122.820 -1.060 0.000 2.511 306 A HA 0.008 4.322 4.320 -0.010 0.000 0.242 306 A C 1.569 178.695 177.584 -0.764 0.000 1.069 306 A CA -0.337 50.913 52.037 -1.312 0.000 0.763 306 A CB 0.403 17.866 19.000 -2.560 0.000 1.001 306 A HN 0.493 nan 8.150 nan 0.000 0.498 307 V N 2.859 122.545 119.914 -0.381 0.000 2.828 307 V HA -0.174 3.939 4.120 -0.010 0.000 0.260 307 V C 1.472 177.559 176.094 -0.011 0.000 1.101 307 V CA 2.360 64.608 62.300 -0.088 0.000 1.123 307 V CB -0.838 31.038 31.823 0.090 0.000 0.704 307 V HN 1.035 nan 8.190 nan 0.000 0.493 308 W N -0.015 121.242 121.300 -0.072 0.000 3.345 308 W HA 0.572 5.239 4.660 0.011 0.000 0.282 308 W C 1.125 177.598 176.519 -0.077 0.000 1.302 308 W CA 0.028 57.323 57.345 -0.083 0.000 1.724 308 W CB -0.916 28.469 29.460 -0.125 0.000 1.104 308 W HN 0.287 nan 8.180 nan 0.000 0.694 309 G N 0.771 109.464 108.800 -0.178 0.000 2.140 309 G HA2 -0.223 3.731 3.960 -0.010 0.000 0.211 309 G HA3 -0.223 3.731 3.960 -0.010 0.000 0.211 309 G C -0.244 174.578 174.900 -0.130 0.000 1.013 309 G CA -0.222 44.809 45.100 -0.114 0.000 0.705 309 G HN 0.463 nan 8.290 nan 0.000 0.508 310 Q N -1.349 118.256 119.800 -0.326 0.000 2.389 310 Q HA 0.599 4.933 4.340 -0.010 0.000 0.277 310 Q C -0.188 175.653 176.000 -0.265 0.000 1.082 310 Q CA -1.272 54.441 55.803 -0.151 0.000 0.810 310 Q CB 1.913 30.701 28.738 0.083 0.000 1.374 310 Q HN 0.184 nan 8.270 nan 0.000 0.422 311 R N 1.559 121.991 120.500 -0.113 0.000 2.370 311 R HA 0.235 4.568 4.340 -0.010 0.000 0.309 311 R C -1.883 174.333 176.300 -0.140 0.000 1.059 311 R CA 0.547 56.542 56.100 -0.176 0.000 0.981 311 R CB 0.010 30.252 30.300 -0.096 0.000 0.972 311 R HN 0.599 nan 8.270 nan 0.000 0.437 312 Y N 2.299 122.254 120.300 -0.574 0.000 2.536 312 Y HA 0.709 5.253 4.550 -0.010 0.000 0.347 312 Y C -0.837 174.837 175.900 -0.376 0.000 1.000 312 Y CA -0.342 57.427 58.100 -0.551 0.000 1.051 312 Y CB 2.400 40.203 38.460 -1.094 0.000 1.259 312 Y HN 0.797 nan 8.280 nan 0.000 0.468 313 A N 4.346 127.070 122.820 -0.160 0.000 2.604 313 A HA 0.800 5.113 4.320 -0.010 0.000 0.295 313 A C -2.058 175.663 177.584 0.227 0.000 1.067 313 A CA -0.587 51.517 52.037 0.112 0.000 0.683 313 A CB 1.174 20.144 19.000 -0.050 0.000 1.281 313 A HN 0.614 nan 8.150 nan 0.000 0.407 314 I N 1.624 122.449 120.570 0.425 0.000 2.533 314 I HA 0.621 4.785 4.170 -0.010 0.000 0.290 314 I C -0.343 176.047 176.117 0.454 0.000 1.056 314 I CA -1.065 60.486 61.300 0.418 0.000 1.057 314 I CB 2.089 40.389 38.000 0.499 0.000 1.240 314 I HN 0.701 nan 8.210 nan 0.000 0.423 315 V N 2.248 122.352 119.914 0.318 0.000 3.141 315 V HA 0.678 4.792 4.120 -0.010 0.000 0.312 315 V C -0.960 175.218 176.094 0.140 0.000 1.157 315 V CA -0.865 61.586 62.300 0.251 0.000 1.041 315 V CB 2.383 34.325 31.823 0.197 0.000 1.071 315 V HN 0.666 nan 8.190 nan 0.000 0.441 316 K N 1.509 121.948 120.400 0.066 0.000 2.316 316 K HA 0.475 4.789 4.320 -0.010 0.000 0.251 316 K C -1.184 175.249 176.600 -0.278 0.000 0.934 316 K CA -0.637 55.612 56.287 -0.063 0.000 0.802 316 K CB 1.973 34.446 32.500 -0.046 0.000 1.171 316 K HN 1.047 nan 8.250 nan 0.000 0.426 317 D N 1.893 121.984 120.400 -0.515 0.000 2.414 317 D HA 0.077 4.711 4.640 -0.010 0.000 0.251 317 D C -1.791 174.197 176.300 -0.519 0.000 1.252 317 D CA -1.694 51.602 54.000 -1.173 0.000 0.999 317 D CB 0.091 40.261 40.800 -1.050 0.000 1.093 317 D HN 0.104 nan 8.370 nan 0.000 0.515 318 P HA -0.077 nan 4.420 nan 0.000 0.220 318 P C 0.130 177.433 177.300 0.004 0.000 1.144 318 P CA 1.163 64.216 63.100 -0.078 0.000 0.800 318 P CB 0.142 31.850 31.700 0.014 0.000 0.772 319 D N -2.357 118.053 120.400 0.018 0.000 2.402 319 D HA 0.182 4.816 4.640 -0.010 0.000 0.216 319 D C 1.304 177.667 176.300 0.105 0.000 1.128 319 D CA 0.493 54.553 54.000 0.101 0.000 0.833 319 D CB 0.425 41.323 40.800 0.163 0.000 0.971 319 D HN 0.132 nan 8.370 nan 0.000 0.503 320 G N 1.491 110.321 108.800 0.049 0.000 2.175 320 G HA2 -0.233 3.720 3.960 -0.010 0.000 0.244 320 G HA3 -0.233 3.720 3.960 -0.010 0.000 0.244 320 G C 0.278 175.225 174.900 0.079 0.000 0.982 320 G CA -0.497 44.638 45.100 0.059 0.000 0.641 320 G HN 0.203 nan 8.290 nan 0.000 0.527 321 N N 0.366 119.126 118.700 0.100 0.000 2.530 321 N HA 0.377 5.110 4.740 -0.010 0.000 0.273 321 N C 0.294 175.826 175.510 0.037 0.000 1.173 321 N CA -0.053 53.089 53.050 0.152 0.000 0.967 321 N CB 2.033 40.681 38.487 0.267 0.000 1.109 321 N HN 0.077 nan 8.380 nan 0.000 0.453 322 V N 2.344 122.244 119.914 -0.022 0.000 2.583 322 V HA 0.183 4.296 4.120 -0.010 0.000 0.287 322 V C 0.224 176.301 176.094 -0.029 0.000 1.051 322 V CA -0.343 61.871 62.300 -0.145 0.000 1.010 322 V CB 1.532 33.026 31.823 -0.549 0.000 0.988 322 V HN 0.297 nan 8.190 nan 0.000 0.478 323 V N 4.852 124.810 119.914 0.074 0.000 2.483 323 V HA 0.426 4.540 4.120 -0.010 0.000 0.297 323 V C -0.552 175.668 176.094 0.210 0.000 1.027 323 V CA -0.881 61.547 62.300 0.213 0.000 0.855 323 V CB 1.885 33.907 31.823 0.331 0.000 0.995 323 V HN 0.844 nan 8.190 nan 0.000 0.424 324 D N 5.160 125.692 120.400 0.220 0.000 2.175 324 D HA 0.603 5.237 4.640 -0.010 0.000 0.248 324 D C -0.595 175.824 176.300 0.199 0.000 1.047 324 D CA -0.195 53.882 54.000 0.129 0.000 0.883 324 D CB 2.705 43.564 40.800 0.098 0.000 1.180 324 D HN 0.289 nan 8.370 nan 0.000 0.438 325 L N 2.242 123.488 121.223 0.038 0.000 2.356 325 L HA 0.598 4.932 4.340 -0.010 0.000 0.277 325 L C -0.561 176.322 176.870 0.023 0.000 0.996 325 L CA -1.003 53.948 54.840 0.184 0.000 0.822 325 L CB 0.857 42.954 42.059 0.064 0.000 1.256 325 L HN 0.374 nan 8.230 nan 0.000 0.413 326 F N 1.478 121.475 119.950 0.079 0.000 2.686 326 F HA 0.961 5.486 4.527 -0.003 0.000 0.311 326 F C -1.314 174.586 175.800 0.167 0.000 1.128 326 F CA -0.983 57.016 58.000 -0.003 0.000 0.946 326 F CB 1.779 40.765 39.000 -0.024 0.000 1.336 326 F HN 0.489 nan 8.300 nan 0.000 0.457 327 A N 2.013 124.993 122.820 0.267 0.000 2.547 327 A HA 0.806 5.120 4.320 -0.010 0.000 0.297 327 A C -3.258 174.463 177.584 0.229 0.000 1.056 327 A CA -1.806 50.326 52.037 0.159 0.000 0.688 327 A CB 1.578 20.624 19.000 0.078 0.000 1.282 327 A HN 0.543 nan 8.150 nan 0.000 0.400 328 P HA 0.225 nan 4.420 nan 0.000 0.268 328 P C -0.399 176.944 177.300 0.072 0.000 1.204 328 P CA 0.235 63.429 63.100 0.156 0.000 0.768 328 P CB 0.511 32.294 31.700 0.138 0.000 0.842 329 L N 5.271 126.513 121.223 0.032 0.000 2.439 329 L HA 0.232 4.566 4.340 -0.010 0.000 0.269 329 L C -1.608 175.266 176.870 0.007 0.000 1.179 329 L CA -1.792 53.045 54.840 -0.004 0.000 0.828 329 L CB -0.257 41.776 42.059 -0.043 0.000 1.106 329 L HN 0.260 nan 8.230 nan 0.000 0.467 330 P HA 0.108 nan 4.420 nan 0.000 0.271 330 P C -0.471 176.831 177.300 0.004 0.000 1.216 330 P CA -0.458 62.645 63.100 0.006 0.000 0.776 330 P CB 0.526 32.227 31.700 0.002 0.000 0.881 331 L N 0.000 121.228 121.223 0.009 0.000 2.949 331 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 331 L CA 0.000 54.845 54.840 0.008 0.000 0.813 331 L CB 0.000 42.067 42.059 0.013 0.000 0.961 331 L HN 0.000 nan 8.230 nan 0.000 0.502