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 3bwe_1_B DATA FIRST_RESID 202 DATA SEQUENCE ASKRALVILA KGAEEXETVI PVDVXRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLAKD KXXNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 202 A C 0.000 177.581 177.584 -0.005 0.000 1.274 202 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 202 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 203 S N 1.236 116.934 115.700 -0.003 0.000 2.549 203 S HA 0.643 5.115 4.470 0.003 0.000 0.297 203 S C 0.083 174.685 174.600 0.003 0.000 1.115 203 S CA -0.639 57.562 58.200 0.001 0.000 1.059 203 S CB 1.435 64.638 63.200 0.005 0.000 1.046 203 S HN 0.665 nan 8.310 nan 0.000 0.506 204 K N 1.431 121.835 120.400 0.006 0.000 2.230 204 K HA 0.345 4.667 4.320 0.003 0.000 0.253 204 K C 0.013 176.631 176.600 0.031 0.000 1.008 204 K CA 0.268 56.562 56.287 0.012 0.000 0.910 204 K CB 0.333 32.839 32.500 0.009 0.000 0.994 204 K HN 0.491 nan 8.250 nan 0.000 0.495 205 R N 0.142 120.676 120.500 0.057 0.000 2.744 205 R HA 0.757 5.099 4.340 0.003 0.000 0.279 205 R C -1.318 175.097 176.300 0.192 0.000 0.977 205 R CA -1.077 55.099 56.100 0.128 0.000 0.906 205 R CB 2.204 32.580 30.300 0.126 0.000 1.197 205 R HN 0.613 nan 8.270 nan 0.000 0.463 206 A N 2.561 125.488 122.820 0.178 0.000 2.435 206 A HA 0.621 4.943 4.320 0.003 0.000 0.304 206 A C -1.632 175.872 177.584 -0.133 0.000 1.064 206 A CA -0.682 51.389 52.037 0.056 0.000 0.727 206 A CB 1.880 20.874 19.000 -0.009 0.000 1.284 206 A HN 0.505 nan 8.150 nan 0.000 0.415 207 L N 3.015 124.028 121.223 -0.349 0.000 2.349 207 L HA 0.650 4.992 4.340 0.003 0.000 0.278 207 L C -1.530 175.172 176.870 -0.280 0.000 0.996 207 L CA -0.428 54.044 54.840 -0.613 0.000 0.825 207 L CB 1.310 42.653 42.059 -1.192 0.000 1.243 207 L HN 0.444 nan 8.230 nan 0.000 0.412 208 V N 6.712 126.508 119.914 -0.196 0.000 2.334 208 V HA 0.377 4.499 4.120 0.003 0.000 0.281 208 V C 0.569 176.609 176.094 -0.089 0.000 1.016 208 V CA -0.504 61.736 62.300 -0.101 0.000 0.832 208 V CB 1.642 33.428 31.823 -0.061 0.000 0.999 208 V HN 0.553 nan 8.190 nan 0.000 0.439 209 I N 6.148 126.678 120.570 -0.066 0.000 2.347 209 I HA 0.182 4.354 4.170 0.003 0.000 0.294 209 I C -0.225 175.875 176.117 -0.028 0.000 1.090 209 I CA -0.245 61.026 61.300 -0.048 0.000 1.314 209 I CB 0.844 38.824 38.000 -0.034 0.000 1.423 209 I HN 0.399 nan 8.210 nan 0.000 0.503 210 L N 7.867 129.073 121.223 -0.029 0.000 2.265 210 L HA 0.692 5.034 4.340 0.003 0.000 0.288 210 L C -0.026 176.834 176.870 -0.016 0.000 1.058 210 L CA 0.147 54.974 54.840 -0.021 0.000 0.809 210 L CB 0.842 42.887 42.059 -0.022 0.000 1.179 210 L HN 0.646 nan 8.230 nan 0.000 0.429 211 A N 4.852 127.665 122.820 -0.013 0.000 2.413 211 A HA 0.495 4.817 4.320 0.003 0.000 0.307 211 A C -0.663 176.914 177.584 -0.012 0.000 1.087 211 A CA -0.904 51.127 52.037 -0.010 0.000 0.750 211 A CB 0.870 19.867 19.000 -0.004 0.000 1.296 211 A HN 0.682 nan 8.150 nan 0.000 0.423 212 K N 0.399 120.793 120.400 -0.009 0.000 2.511 212 K HA 0.262 4.584 4.320 0.003 0.000 0.280 212 K C 1.152 177.743 176.600 -0.014 0.000 1.008 212 K CA 1.674 57.955 56.287 -0.011 0.000 1.050 212 K CB -0.115 32.380 32.500 -0.008 0.000 0.889 212 K HN 1.911 nan 8.250 nan 0.000 0.484 213 G N 1.822 110.612 108.800 -0.017 0.000 2.157 213 G HA2 -0.284 3.678 3.960 0.003 0.000 0.248 213 G HA3 -0.284 3.678 3.960 0.003 0.000 0.248 213 G C 0.107 174.990 174.900 -0.029 0.000 0.979 213 G CA 0.112 45.199 45.100 -0.022 0.000 0.650 213 G HN 0.928 nan 8.290 nan 0.000 0.529 214 A N -0.030 122.774 122.820 -0.027 0.000 2.407 214 A HA 0.564 4.886 4.320 0.003 0.000 0.248 214 A C 0.658 178.220 177.584 -0.037 0.000 1.082 214 A CA -0.001 52.017 52.037 -0.032 0.000 0.785 214 A CB 0.398 19.383 19.000 -0.026 0.000 1.020 214 A HN 0.264 nan 8.150 nan 0.000 0.489 215 E N 1.654 121.826 120.200 -0.047 0.000 2.220 215 E HA 0.117 4.469 4.350 0.003 0.000 0.272 215 E C 0.258 176.834 176.600 -0.041 0.000 1.099 215 E CA 0.098 56.468 56.400 -0.050 0.000 0.907 215 E CB 0.118 29.777 29.700 -0.067 0.000 1.022 215 E HN 0.649 nan 8.360 nan 0.000 0.428 219 T N -0.584 113.953 114.554 -0.028 0.000 3.033 219 T HA 0.084 4.436 4.350 0.003 0.000 0.248 219 T C 1.941 176.626 174.700 -0.026 0.000 1.040 219 T CA 1.041 63.132 62.100 -0.015 0.000 1.133 219 T CB 0.116 68.973 68.868 -0.019 0.000 0.895 219 T HN -0.020 nan 8.240 nan 0.000 0.465 220 V N 1.560 121.449 119.914 -0.040 0.000 2.307 220 V HA 0.010 4.132 4.120 0.003 0.000 0.245 220 V C 2.687 178.732 176.094 -0.081 0.000 1.045 220 V CA 1.686 63.957 62.300 -0.049 0.000 1.024 220 V CB -0.587 31.211 31.823 -0.041 0.000 0.651 220 V HN 0.498 nan 8.190 nan 0.000 0.449 221 I N 0.101 120.589 120.570 -0.136 0.000 2.163 221 I HA -0.197 3.975 4.170 0.003 0.000 0.243 221 I C -0.155 175.850 176.117 -0.187 0.000 1.085 221 I CA 1.922 63.063 61.300 -0.264 0.000 1.347 221 I CB -1.446 36.265 38.000 -0.480 0.000 1.044 221 I HN 0.365 nan 8.210 nan 0.000 0.408 222 P HA -0.106 nan 4.420 nan 0.000 0.216 222 P C 1.953 179.219 177.300 -0.057 0.000 1.153 222 P CA 1.121 64.188 63.100 -0.055 0.000 0.848 222 P CB 0.066 31.788 31.700 0.037 0.000 0.787 223 V N 0.364 120.251 119.914 -0.045 0.000 2.295 223 V HA -0.240 3.882 4.120 0.003 0.000 0.246 223 V C 2.274 178.349 176.094 -0.032 0.000 1.049 223 V CA 2.192 64.470 62.300 -0.036 0.000 1.024 223 V CB -1.151 30.655 31.823 -0.029 0.000 0.648 223 V HN 0.170 nan 8.190 nan 0.000 0.447 224 D N 0.108 120.485 120.400 -0.038 0.000 2.084 224 D HA -0.103 4.539 4.640 0.003 0.000 0.194 224 D C 1.236 177.529 176.300 -0.013 0.000 0.990 224 D CA 1.067 55.054 54.000 -0.022 0.000 0.826 224 D CB -0.184 40.602 40.800 -0.024 0.000 0.971 224 D HN 0.223 nan 8.370 nan 0.000 0.453 228 R N 1.362 121.866 120.500 0.007 0.000 2.148 228 R HA 0.101 4.443 4.340 0.003 0.000 0.227 228 R C 1.765 178.072 176.300 0.010 0.000 1.103 228 R CA 1.499 57.607 56.100 0.013 0.000 0.983 228 R CB -0.025 30.289 30.300 0.024 0.000 0.874 228 R HN 0.120 nan 8.270 nan 0.000 0.451 229 A N 0.100 122.923 122.820 0.005 0.000 2.259 229 A HA 0.221 4.543 4.320 0.003 0.000 0.208 229 A C 1.353 178.938 177.584 0.002 0.000 1.201 229 A CA 0.662 52.700 52.037 0.002 0.000 0.824 229 A CB -0.276 18.721 19.000 -0.005 0.000 0.838 229 A HN 0.434 nan 8.150 nan 0.000 0.485 230 G N -0.821 107.981 108.800 0.004 0.000 2.162 230 G HA2 -0.246 3.716 3.960 0.003 0.000 0.260 230 G HA3 -0.246 3.716 3.960 0.003 0.000 0.260 230 G C 0.145 175.048 174.900 0.005 0.000 0.976 230 G CA 0.375 45.478 45.100 0.004 0.000 0.655 230 G HN 0.502 nan 8.290 nan 0.000 0.533 231 I N 0.861 121.434 120.570 0.004 0.000 2.441 231 I HA 0.213 4.385 4.170 0.003 0.000 0.287 231 I C 0.722 176.848 176.117 0.015 0.000 1.049 231 I CA -0.270 61.035 61.300 0.008 0.000 1.381 231 I CB 0.958 38.959 38.000 0.001 0.000 1.409 231 I HN -0.034 nan 8.210 nan 0.000 0.523 232 K N 5.735 126.151 120.400 0.027 0.000 2.310 232 K HA 0.387 4.709 4.320 0.003 0.000 0.290 232 K C -0.864 175.767 176.600 0.052 0.000 1.077 232 K CA -0.290 56.018 56.287 0.036 0.000 0.922 232 K CB 0.955 33.479 32.500 0.039 0.000 1.057 232 K HN 0.327 nan 8.250 nan 0.000 0.479 233 V N 2.513 122.446 119.914 0.032 0.000 2.667 233 V HA 0.309 4.431 4.120 0.003 0.000 0.308 233 V C 0.006 176.108 176.094 0.013 0.000 1.048 233 V CA -0.753 61.558 62.300 0.018 0.000 0.928 233 V CB 2.089 33.907 31.823 -0.010 0.000 1.004 233 V HN 0.690 nan 8.190 nan 0.000 0.444 234 T N 2.990 117.534 114.554 -0.017 0.000 2.809 234 T HA 0.414 4.766 4.350 0.003 0.000 0.284 234 T C -0.424 174.233 174.700 -0.072 0.000 0.992 234 T CA -0.298 61.787 62.100 -0.025 0.000 0.957 234 T CB 1.477 70.344 68.868 -0.000 0.000 0.942 234 T HN 0.341 nan 8.240 nan 0.000 0.439 235 V N 3.643 123.531 119.914 -0.043 0.000 2.389 235 V HA 0.547 4.669 4.120 0.003 0.000 0.264 235 V C 0.492 176.559 176.094 -0.046 0.000 1.049 235 V CA -0.550 61.722 62.300 -0.047 0.000 0.932 235 V CB 0.424 32.229 31.823 -0.029 0.000 1.011 235 V HN 1.039 nan 8.190 nan 0.000 0.475 236 A N 4.457 127.238 122.820 -0.064 0.000 2.276 236 A HA 0.723 5.045 4.320 0.003 0.000 0.316 236 A C 0.613 178.176 177.584 -0.035 0.000 1.229 236 A CA -0.164 51.842 52.037 -0.051 0.000 0.851 236 A CB 0.899 19.852 19.000 -0.078 0.000 1.165 236 A HN 0.928 nan 8.150 nan 0.000 0.513 237 G N 1.722 110.509 108.800 -0.022 0.000 2.356 237 G HA2 0.405 4.367 3.960 0.003 0.000 0.300 237 G HA3 0.405 4.367 3.960 0.003 0.000 0.300 237 G C 0.733 175.625 174.900 -0.013 0.000 1.107 237 G CA -0.282 44.809 45.100 -0.015 0.000 0.960 237 G HN 0.883 nan 8.290 nan 0.000 0.418 238 L N 3.893 125.108 121.223 -0.012 0.000 1.997 238 L HA -0.181 4.161 4.340 0.003 0.000 0.216 238 L C 2.714 179.581 176.870 -0.004 0.000 1.074 238 L CA 3.016 57.852 54.840 -0.008 0.000 0.763 238 L CB -0.410 41.648 42.059 -0.003 0.000 0.890 238 L HN 0.505 nan 8.230 nan 0.000 0.434 239 A N -1.907 120.911 122.820 -0.003 0.000 2.119 239 A HA 0.483 4.805 4.320 0.003 0.000 0.216 239 A C 1.257 178.840 177.584 -0.002 0.000 1.152 239 A CA 1.007 53.043 52.037 -0.001 0.000 0.708 239 A CB -0.663 18.337 19.000 -0.001 0.000 0.805 239 A HN 0.764 nan 8.150 nan 0.000 0.460 240 G N -2.874 105.924 108.800 -0.003 0.000 2.403 240 G HA2 0.430 4.392 3.960 0.003 0.000 0.223 240 G HA3 0.430 4.392 3.960 0.003 0.000 0.223 240 G C 0.392 175.291 174.900 -0.002 0.000 1.287 240 G CA 0.425 45.524 45.100 -0.001 0.000 0.982 240 G HN 0.706 nan 8.290 nan 0.000 0.471 241 K N -0.222 120.178 120.400 -0.001 0.000 2.353 241 K HA 0.402 4.724 4.320 0.003 0.000 0.195 241 K C 0.672 177.271 176.600 -0.002 0.000 1.031 241 K CA 1.189 57.476 56.287 -0.001 0.000 1.079 241 K CB -0.216 32.284 32.500 0.001 0.000 0.857 241 K HN 0.549 nan 8.250 nan 0.000 0.535 242 D N 1.328 121.727 120.400 -0.002 0.000 2.361 242 D HA 0.178 4.820 4.640 0.003 0.000 0.239 242 D C -2.341 173.957 176.300 -0.004 0.000 1.200 242 D CA -1.775 52.223 54.000 -0.002 0.000 0.915 242 D CB 0.672 41.471 40.800 -0.002 0.000 1.170 242 D HN 0.084 nan 8.370 nan 0.000 0.444 243 P HA 0.043 nan 4.420 nan 0.000 0.269 243 P C -0.614 176.683 177.300 -0.006 0.000 1.209 243 P CA -0.145 62.952 63.100 -0.005 0.000 0.776 243 P CB 0.591 32.289 31.700 -0.004 0.000 0.876 244 V N 3.087 122.997 119.914 -0.007 0.000 2.435 244 V HA 0.269 4.391 4.120 0.003 0.000 0.290 244 V C 0.224 176.313 176.094 -0.009 0.000 1.030 244 V CA -0.478 61.817 62.300 -0.008 0.000 0.881 244 V CB 1.376 33.192 31.823 -0.011 0.000 0.983 244 V HN 0.483 nan 8.190 nan 0.000 0.445 245 Q N 3.216 123.010 119.800 -0.009 0.000 2.349 245 Q HA 0.317 4.659 4.340 0.003 0.000 0.254 245 Q C -0.605 175.388 176.000 -0.012 0.000 0.980 245 Q CA -0.466 55.331 55.803 -0.009 0.000 0.924 245 Q CB 0.901 29.634 28.738 -0.008 0.000 1.209 245 Q HN 0.901 nan 8.270 nan 0.000 0.445 246 C N 1.527 120.819 119.300 -0.014 0.000 2.470 246 C HA 0.112 4.574 4.460 0.003 0.000 0.350 246 C C 2.293 177.271 174.990 -0.019 0.000 1.341 246 C CA 0.037 59.045 59.018 -0.018 0.000 2.440 246 C CB 0.786 28.514 27.740 -0.019 0.000 2.295 246 C HN 1.068 nan 8.230 nan 0.000 0.645 247 S N 0.558 116.243 115.700 -0.025 0.000 2.423 247 S HA -0.211 4.261 4.470 0.003 0.000 0.238 247 S C 1.180 175.767 174.600 -0.023 0.000 1.028 247 S CA 1.620 59.804 58.200 -0.028 0.000 1.000 247 S CB -0.304 62.873 63.200 -0.039 0.000 0.797 247 S HN 0.769 nan 8.310 nan 0.000 0.487 248 R N 0.684 121.172 120.500 -0.020 0.000 2.652 248 R HA 0.310 4.652 4.340 0.003 0.000 0.372 248 R C -0.386 175.907 176.300 -0.011 0.000 1.104 248 R CA 0.261 56.352 56.100 -0.015 0.000 1.072 248 R CB -0.172 30.120 30.300 -0.013 0.000 1.367 248 R HN 0.244 nan 8.270 nan 0.000 0.577 249 D N -1.271 119.122 120.400 -0.011 0.000 3.079 249 D HA -0.160 4.482 4.640 0.003 0.000 0.214 249 D C 0.037 176.333 176.300 -0.007 0.000 1.145 249 D CA 1.364 55.359 54.000 -0.009 0.000 0.958 249 D CB -1.557 39.239 40.800 -0.007 0.000 1.117 249 D HN 0.276 nan 8.370 nan 0.000 0.416 250 V N -1.608 118.301 119.914 -0.008 0.000 2.649 250 V HA 0.537 4.659 4.120 0.003 0.000 0.292 250 V C 0.529 176.619 176.094 -0.007 0.000 1.055 250 V CA -0.552 61.744 62.300 -0.006 0.000 1.023 250 V CB 2.064 33.884 31.823 -0.006 0.000 0.992 250 V HN -0.079 nan 8.190 nan 0.000 0.480 251 V N 6.605 126.515 119.914 -0.006 0.000 2.394 251 V HA 0.526 4.648 4.120 0.003 0.000 0.282 251 V C 0.155 176.245 176.094 -0.006 0.000 1.031 251 V CA -0.316 61.980 62.300 -0.006 0.000 0.881 251 V CB 1.182 33.002 31.823 -0.005 0.000 0.982 251 V HN 0.832 nan 8.190 nan 0.000 0.451 252 I N 3.386 123.952 120.570 -0.008 0.000 2.474 252 I HA 0.424 4.597 4.170 0.003 0.000 0.294 252 I C -0.515 175.597 176.117 -0.008 0.000 1.005 252 I CA -0.365 60.930 61.300 -0.008 0.000 1.113 252 I CB 1.981 39.974 38.000 -0.011 0.000 1.289 252 I HN 0.498 nan 8.210 nan 0.000 0.436 253 C N 6.519 125.815 119.300 -0.006 0.000 2.246 253 C HA 0.386 4.848 4.460 0.003 0.000 0.329 253 C C -1.897 173.089 174.990 -0.007 0.000 1.221 253 C CA -1.229 57.786 59.018 -0.005 0.000 1.697 253 C CB -0.271 27.467 27.740 -0.003 0.000 2.312 253 C HN 0.482 nan 8.230 nan 0.000 0.509 254 P HA 0.095 nan 4.420 nan 0.000 0.269 254 P C 0.527 177.823 177.300 -0.006 0.000 1.215 254 P CA 0.150 63.244 63.100 -0.010 0.000 0.780 254 P CB 0.714 32.408 31.700 -0.011 0.000 0.898 255 D N -0.136 120.261 120.400 -0.006 0.000 2.183 255 D HA 0.076 4.718 4.640 0.003 0.000 0.203 255 D C 0.758 177.061 176.300 0.005 0.000 0.969 255 D CA 1.280 55.280 54.000 0.001 0.000 0.842 255 D CB 0.250 41.052 40.800 0.003 0.000 0.957 255 D HN 0.453 nan 8.370 nan 0.000 0.484 256 A N -0.225 122.596 122.820 0.002 0.000 2.493 256 A HA 0.490 4.812 4.320 0.003 0.000 0.300 256 A C -0.806 176.779 177.584 0.001 0.000 1.152 256 A CA -0.418 51.623 52.037 0.007 0.000 0.643 256 A CB 0.798 19.809 19.000 0.018 0.000 1.316 256 A HN 0.026 nan 8.150 nan 0.000 0.469 257 S N -0.364 115.339 115.700 0.004 0.000 2.610 257 S HA 0.478 4.950 4.470 0.003 0.000 0.273 257 S C 1.120 175.721 174.600 0.002 0.000 1.274 257 S CA -0.094 58.106 58.200 0.001 0.000 1.023 257 S CB 0.889 64.091 63.200 0.003 0.000 0.962 257 S HN 1.206 nan 8.310 nan 0.000 0.523 258 L N 1.442 122.661 121.223 -0.005 0.000 2.013 258 L HA -0.166 4.176 4.340 0.003 0.000 0.212 258 L C 3.217 180.092 176.870 0.008 0.000 1.073 258 L CA 2.594 57.429 54.840 -0.008 0.000 0.753 258 L CB -1.363 40.689 42.059 -0.013 0.000 0.890 258 L HN 1.062 nan 8.230 nan 0.000 0.432 259 E N -0.172 120.033 120.200 0.008 0.000 2.108 259 E HA -0.352 4.000 4.350 0.003 0.000 0.203 259 E C 1.749 178.362 176.600 0.022 0.000 1.022 259 E CA 2.113 58.520 56.400 0.012 0.000 0.823 259 E CB -0.925 28.780 29.700 0.007 0.000 0.744 259 E HN 0.667 nan 8.360 nan 0.000 0.456 260 D N -0.813 119.601 120.400 0.024 0.000 2.249 260 D HA 0.215 4.857 4.640 0.003 0.000 0.205 260 D C 2.182 178.517 176.300 0.059 0.000 0.962 260 D CA 1.094 55.113 54.000 0.033 0.000 0.860 260 D CB -0.118 40.696 40.800 0.024 0.000 0.955 260 D HN 0.494 nan 8.370 nan 0.000 0.505 261 A N 1.298 124.159 122.820 0.069 0.000 1.898 261 A HA -0.166 4.156 4.320 0.003 0.000 0.216 261 A C 2.076 179.795 177.584 0.225 0.000 1.181 261 A CA 1.300 53.418 52.037 0.135 0.000 0.620 261 A CB -0.408 18.623 19.000 0.052 0.000 0.819 261 A HN 0.114 nan 8.150 nan 0.000 0.442 262 K N -0.116 120.369 120.400 0.142 0.000 2.211 262 K HA -0.182 4.140 4.320 0.003 0.000 0.204 262 K C 2.053 178.712 176.600 0.099 0.000 1.047 262 K CA 1.772 58.146 56.287 0.145 0.000 0.935 262 K CB -0.247 32.294 32.500 0.068 0.000 0.728 262 K HN 0.396 nan 8.250 nan 0.000 0.452 263 K N 1.104 121.544 120.400 0.067 0.000 2.418 263 K HA 0.020 4.342 4.320 0.003 0.000 0.195 263 K C 0.432 177.036 176.600 0.006 0.000 1.035 263 K CA 0.784 57.088 56.287 0.028 0.000 1.003 263 K CB 0.038 32.550 32.500 0.020 0.000 0.793 263 K HN 0.169 nan 8.250 nan 0.000 0.494 264 E N 1.094 121.306 120.200 0.019 0.000 1.932 264 E HA 0.348 4.700 4.350 0.003 0.000 0.259 264 E C 0.584 177.071 176.600 -0.188 0.000 1.099 264 E CA 0.070 56.446 56.400 -0.040 0.000 0.970 264 E CB -0.267 29.441 29.700 0.014 0.000 1.143 264 E HN 0.596 nan 8.360 nan 0.000 0.441 265 G N 4.773 113.473 108.800 -0.167 0.000 2.977 265 G HA2 -0.237 3.725 3.960 0.003 0.000 0.308 265 G HA3 -0.237 3.725 3.960 0.003 0.000 0.308 265 G C -2.231 172.438 174.900 -0.386 0.000 1.491 265 G CA -0.778 44.185 45.100 -0.229 0.000 0.971 265 G HN 0.338 nan 8.290 nan 0.000 0.557 266 P HA 0.492 nan 4.420 nan 0.000 0.276 266 P C -1.058 175.951 177.300 -0.484 0.000 1.261 266 P CA -0.212 62.724 63.100 -0.273 0.000 0.800 266 P CB 0.597 32.230 31.700 -0.111 0.000 1.066 267 Y N -1.122 119.173 120.300 -0.008 0.000 2.446 267 Y HA 0.186 4.734 4.550 -0.003 0.000 0.345 267 Y C 1.656 177.550 175.900 -0.010 0.000 0.984 267 Y CA -0.233 57.861 58.100 -0.009 0.000 1.058 267 Y CB 1.237 39.693 38.460 -0.008 0.000 1.220 267 Y HN 0.312 nan 8.280 nan 0.000 0.455 268 D N 0.954 121.433 120.400 0.131 0.000 2.263 268 D HA -0.067 4.575 4.640 0.003 0.000 0.208 268 D C -0.251 176.089 176.300 0.067 0.000 0.971 268 D CA 1.449 55.490 54.000 0.068 0.000 0.867 268 D CB 0.637 41.462 40.800 0.042 0.000 0.929 268 D HN 0.200 nan 8.370 nan 0.000 0.492 269 V N 0.191 120.160 119.914 0.093 0.000 3.023 269 V HA 0.279 4.401 4.120 0.003 0.000 0.294 269 V C -1.712 174.398 176.094 0.027 0.000 1.324 269 V CA -0.864 61.462 62.300 0.044 0.000 0.979 269 V CB 2.405 34.224 31.823 -0.006 0.000 1.093 269 V HN -0.120 nan 8.190 nan 0.000 0.434 270 V N 6.365 126.285 119.914 0.010 0.000 2.487 270 V HA 0.930 5.052 4.120 0.003 0.000 0.298 270 V C -0.653 175.441 176.094 0.000 0.000 1.028 270 V CA -0.021 62.259 62.300 -0.032 0.000 0.860 270 V CB 1.644 33.454 31.823 -0.022 0.000 0.991 270 V HN 1.810 nan 8.190 nan 0.000 0.427 271 V N 5.323 125.234 119.914 -0.004 0.000 2.547 271 V HA 0.756 4.878 4.120 0.003 0.000 0.299 271 V C -0.950 175.185 176.094 0.068 0.000 1.040 271 V CA -0.684 61.659 62.300 0.072 0.000 0.913 271 V CB 1.577 33.450 31.823 0.083 0.000 0.992 271 V HN 0.805 nan 8.190 nan 0.000 0.449 272 L N 6.962 128.247 121.223 0.103 0.000 2.301 272 L HA 0.653 4.995 4.340 0.003 0.000 0.278 272 L C -2.191 174.691 176.870 0.020 0.000 1.022 272 L CA -1.992 52.877 54.840 0.049 0.000 0.854 272 L CB 0.765 42.849 42.059 0.042 0.000 1.226 272 L HN 0.572 nan 8.230 nan 0.000 0.429 273 P HA 0.202 nan 4.420 nan 0.000 0.272 273 P C 0.212 177.474 177.300 -0.063 0.000 1.248 273 P CA -0.050 63.032 63.100 -0.030 0.000 0.799 273 P CB 0.774 32.461 31.700 -0.021 0.000 0.997 274 G N -1.294 107.452 108.800 -0.090 0.000 2.782 274 G HA2 0.607 4.569 3.960 0.003 0.000 0.201 274 G HA3 0.607 4.569 3.960 0.003 0.000 0.201 274 G C -0.240 174.613 174.900 -0.079 0.000 1.374 274 G CA -0.506 44.536 45.100 -0.096 0.000 1.039 274 G HN 0.818 nan 8.290 nan 0.000 0.576 275 G N -1.181 107.563 108.800 -0.093 0.000 2.907 275 G HA2 -0.165 3.797 3.960 0.003 0.000 0.686 275 G HA3 -0.165 3.797 3.960 0.003 0.000 0.686 275 G C 0.534 175.391 174.900 -0.072 0.000 1.115 275 G CA 0.424 45.474 45.100 -0.084 0.000 0.760 275 G HN 0.756 nan 8.290 nan 0.000 0.620 276 N N 0.309 118.965 118.700 -0.073 0.000 2.002 276 N HA -0.152 4.590 4.740 0.003 0.000 0.199 276 N C 2.413 177.899 175.510 -0.040 0.000 1.067 276 N CA 1.784 54.800 53.050 -0.057 0.000 0.870 276 N CB -0.191 38.265 38.487 -0.052 0.000 1.073 276 N HN 0.642 nan 8.380 nan 0.000 0.432 277 L N 0.834 122.036 121.223 -0.034 0.000 2.043 277 L HA -0.145 4.197 4.340 0.003 0.000 0.212 277 L C 2.355 179.212 176.870 -0.021 0.000 1.075 277 L CA 2.178 57.003 54.840 -0.024 0.000 0.752 277 L CB -1.412 40.635 42.059 -0.021 0.000 0.891 277 L HN 0.349 nan 8.230 nan 0.000 0.432 278 G N -0.885 107.900 108.800 -0.026 0.000 2.446 278 G HA2 -0.306 3.657 3.960 0.003 0.000 0.217 278 G HA3 -0.306 3.657 3.960 0.003 0.000 0.217 278 G C 1.690 176.579 174.900 -0.018 0.000 1.168 278 G CA 0.977 46.064 45.100 -0.022 0.000 0.771 278 G HN 0.580 nan 8.290 nan 0.000 0.551 279 A N 0.263 123.066 122.820 -0.028 0.000 1.902 279 A HA -0.118 4.204 4.320 0.003 0.000 0.217 279 A C 2.310 179.882 177.584 -0.020 0.000 1.181 279 A CA 2.098 54.120 52.037 -0.026 0.000 0.623 279 A CB -0.538 18.439 19.000 -0.038 0.000 0.818 279 A HN 0.496 nan 8.150 nan 0.000 0.443 280 Q N -0.460 119.328 119.800 -0.020 0.000 2.167 280 Q HA -0.183 4.159 4.340 0.003 0.000 0.202 280 Q C 1.554 177.552 176.000 -0.004 0.000 0.970 280 Q CA 1.586 57.380 55.803 -0.016 0.000 0.855 280 Q CB -0.127 28.602 28.738 -0.015 0.000 0.911 280 Q HN 0.647 nan 8.270 nan 0.000 0.438 281 N N 0.262 118.963 118.700 0.002 0.000 2.250 281 N HA -0.068 4.674 4.740 0.003 0.000 0.181 281 N C 1.831 177.363 175.510 0.036 0.000 1.017 281 N CA 0.829 53.887 53.050 0.014 0.000 0.866 281 N CB -0.118 38.374 38.487 0.008 0.000 0.985 281 N HN 0.281 nan 8.380 nan 0.000 0.429 282 L N 0.635 121.880 121.223 0.037 0.000 2.046 282 L HA -0.117 4.226 4.340 0.003 0.000 0.208 282 L C 2.254 179.214 176.870 0.151 0.000 1.077 282 L CA 0.854 55.742 54.840 0.079 0.000 0.747 282 L CB -0.402 41.691 42.059 0.057 0.000 0.896 282 L HN 0.072 nan 8.230 nan 0.000 0.432 283 S N -0.166 115.553 115.700 0.031 0.000 2.356 283 S HA -0.185 4.287 4.470 0.003 0.000 0.223 283 S C 1.532 176.128 174.600 -0.006 0.000 1.032 283 S CA 1.357 59.491 58.200 -0.111 0.000 1.005 283 S CB -0.249 62.880 63.200 -0.117 0.000 0.867 283 S HN 0.508 nan 8.310 nan 0.000 0.449 284 E N 1.025 121.256 120.200 0.052 0.000 2.494 284 E HA 0.109 4.461 4.350 0.003 0.000 0.193 284 E C 0.134 176.801 176.600 0.111 0.000 1.074 284 E CA -0.129 56.316 56.400 0.075 0.000 0.867 284 E CB 0.148 29.870 29.700 0.037 0.000 0.924 284 E HN 0.162 nan 8.360 nan 0.000 0.502 285 S N 0.510 116.307 115.700 0.161 0.000 2.410 285 S HA 0.388 4.860 4.470 0.003 0.000 0.304 285 S C 1.031 175.652 174.600 0.035 0.000 1.095 285 S CA -0.237 58.018 58.200 0.092 0.000 1.089 285 S CB 1.116 64.355 63.200 0.065 0.000 0.968 285 S HN 0.258 nan 8.310 nan 0.000 0.480 286 A N 5.372 128.197 122.820 0.008 0.000 1.940 286 A HA 0.059 4.381 4.320 0.003 0.000 0.219 286 A C 2.325 179.848 177.584 -0.102 0.000 1.176 286 A CA 1.853 53.863 52.037 -0.044 0.000 0.631 286 A CB -1.160 17.831 19.000 -0.016 0.000 0.814 286 A HN 1.170 nan 8.150 nan 0.000 0.446 287 A N -0.733 122.046 122.820 -0.067 0.000 1.898 287 A HA 0.041 4.363 4.320 0.003 0.000 0.216 287 A C 2.199 179.722 177.584 -0.101 0.000 1.181 287 A CA 1.610 53.608 52.037 -0.066 0.000 0.620 287 A CB -0.841 18.140 19.000 -0.033 0.000 0.819 287 A HN 0.373 nan 8.150 nan 0.000 0.442 288 V N 0.368 120.214 119.914 -0.114 0.000 2.407 288 V HA -0.261 3.861 4.120 0.003 0.000 0.248 288 V C 2.538 178.446 176.094 -0.310 0.000 1.055 288 V CA 2.333 64.557 62.300 -0.126 0.000 1.049 288 V CB -0.578 31.239 31.823 -0.009 0.000 0.662 288 V HN 0.670 nan 8.190 nan 0.000 0.455 289 K N -0.088 119.922 120.400 -0.649 0.000 2.097 289 K HA -0.247 4.075 4.320 0.003 0.000 0.206 289 K C 2.156 178.581 176.600 -0.291 0.000 1.049 289 K CA 1.793 57.608 56.287 -0.786 0.000 0.933 289 K CB -0.010 32.016 32.500 -0.792 0.000 0.717 289 K HN 0.373 nan 8.250 nan 0.000 0.442 290 E N 0.939 121.022 120.200 -0.194 0.000 2.152 290 E HA -0.088 4.265 4.350 0.003 0.000 0.192 290 E C 1.816 178.377 176.600 -0.066 0.000 0.983 290 E CA 0.780 57.119 56.400 -0.102 0.000 0.818 290 E CB -0.015 29.642 29.700 -0.072 0.000 0.758 290 E HN 0.256 nan 8.360 nan 0.000 0.467 291 I N 0.509 121.042 120.570 -0.063 0.000 2.142 291 I HA -0.276 3.896 4.170 0.003 0.000 0.240 291 I C 2.352 178.462 176.117 -0.011 0.000 1.078 291 I CA 1.136 62.425 61.300 -0.019 0.000 1.343 291 I CB -1.080 36.911 38.000 -0.016 0.000 1.046 291 I HN 0.201 nan 8.210 nan 0.000 0.405 292 L N 0.206 121.411 121.223 -0.031 0.000 2.046 292 L HA -0.204 4.138 4.340 0.003 0.000 0.208 292 L C 2.721 179.585 176.870 -0.010 0.000 1.077 292 L CA 1.216 56.053 54.840 -0.006 0.000 0.747 292 L CB -0.666 41.399 42.059 0.010 0.000 0.896 292 L HN 0.177 nan 8.230 nan 0.000 0.432 293 K N 0.626 121.004 120.400 -0.037 0.000 2.009 293 K HA -0.191 4.131 4.320 0.003 0.000 0.210 293 K C 1.930 178.519 176.600 -0.019 0.000 1.049 293 K CA 1.631 57.897 56.287 -0.035 0.000 0.929 293 K CB -0.397 32.071 32.500 -0.053 0.000 0.714 293 K HN 0.483 nan 8.250 nan 0.000 0.440 294 E N 0.498 120.690 120.200 -0.014 0.000 2.110 294 E HA -0.244 4.109 4.350 0.003 0.000 0.193 294 E C 2.178 178.783 176.600 0.009 0.000 0.988 294 E CA 0.995 57.394 56.400 -0.003 0.000 0.804 294 E CB -0.102 29.599 29.700 0.001 0.000 0.745 294 E HN 0.212 nan 8.360 nan 0.000 0.458 295 Q N 1.488 121.300 119.800 0.020 0.000 2.084 295 Q HA -0.221 4.121 4.340 0.003 0.000 0.202 295 Q C 1.933 177.948 176.000 0.025 0.000 0.978 295 Q CA 1.914 57.736 55.803 0.032 0.000 0.844 295 Q CB -0.071 28.693 28.738 0.043 0.000 0.898 295 Q HN 0.343 nan 8.270 nan 0.000 0.426 296 E N -0.634 119.578 120.200 0.019 0.000 2.110 296 E HA -0.206 4.146 4.350 0.003 0.000 0.193 296 E C 1.536 178.143 176.600 0.011 0.000 0.988 296 E CA 1.388 57.799 56.400 0.019 0.000 0.804 296 E CB -0.115 29.593 29.700 0.012 0.000 0.745 296 E HN 0.553 nan 8.360 nan 0.000 0.458 297 N N -0.088 118.615 118.700 0.004 0.000 2.135 297 N HA -0.135 4.607 4.740 0.003 0.000 0.186 297 N C 1.884 177.396 175.510 0.004 0.000 1.027 297 N CA 0.653 53.703 53.050 0.001 0.000 0.849 297 N CB -0.096 38.388 38.487 -0.005 0.000 1.002 297 N HN 0.024 nan 8.380 nan 0.000 0.425 298 R N 1.972 122.475 120.500 0.006 0.000 2.357 298 R HA -0.052 4.290 4.340 0.003 0.000 0.202 298 R C -0.217 176.089 176.300 0.009 0.000 1.047 298 R CA 0.787 56.890 56.100 0.006 0.000 1.034 298 R CB -0.019 30.285 30.300 0.007 0.000 0.875 298 R HN 0.057 nan 8.270 nan 0.000 0.473 299 K N -0.701 119.707 120.400 0.013 0.000 3.117 299 K HA -0.130 4.192 4.320 0.003 0.000 0.269 299 K C -0.399 176.213 176.600 0.018 0.000 1.098 299 K CA 0.523 56.819 56.287 0.016 0.000 0.785 299 K CB -1.426 31.081 32.500 0.012 0.000 1.242 299 K HN 0.560 nan 8.250 nan 0.000 0.491 300 G N 0.527 109.341 108.800 0.023 0.000 2.400 300 G HA2 0.539 4.502 3.960 0.003 0.000 0.333 300 G HA3 0.539 4.502 3.960 0.003 0.000 0.333 300 G C -0.644 174.275 174.900 0.032 0.000 1.143 300 G CA -0.869 44.248 45.100 0.028 0.000 0.914 300 G HN 0.105 nan 8.290 nan 0.000 0.480 301 L N 1.269 122.509 121.223 0.028 0.000 2.499 301 L HA 0.337 4.679 4.340 0.003 0.000 0.273 301 L C -0.003 176.886 176.870 0.032 0.000 1.195 301 L CA 0.283 55.137 54.840 0.024 0.000 0.882 301 L CB 0.156 42.218 42.059 0.005 0.000 1.133 301 L HN 0.310 nan 8.230 nan 0.000 0.483 302 I N 4.985 125.581 120.570 0.042 0.000 2.433 302 I HA 0.600 4.772 4.170 0.003 0.000 0.292 302 I C -0.311 175.851 176.117 0.075 0.000 1.001 302 I CA -0.611 60.723 61.300 0.056 0.000 1.119 302 I CB 1.702 39.742 38.000 0.067 0.000 1.289 302 I HN 0.732 nan 8.210 nan 0.000 0.438 303 A N 5.220 128.100 122.820 0.100 0.000 2.353 303 A HA 0.914 5.236 4.320 0.003 0.000 0.299 303 A C -0.858 176.933 177.584 0.346 0.000 1.089 303 A CA -0.453 51.709 52.037 0.209 0.000 0.736 303 A CB 1.455 20.480 19.000 0.041 0.000 1.195 303 A HN 0.789 nan 8.150 nan 0.000 0.447 304 A N 2.273 125.278 122.820 0.307 0.000 2.435 304 A HA 0.873 5.195 4.320 0.003 0.000 0.304 304 A C -0.877 176.565 177.584 -0.237 0.000 1.064 304 A CA -0.475 51.609 52.037 0.079 0.000 0.727 304 A CB 1.082 20.094 19.000 0.021 0.000 1.284 304 A HN 1.434 nan 8.150 nan 0.000 0.415 305 I N 1.157 121.463 120.570 -0.440 0.000 2.865 305 I HA 0.522 4.694 4.170 0.003 0.000 0.302 305 I C 0.631 176.567 176.117 -0.301 0.000 1.140 305 I CA 0.011 60.938 61.300 -0.623 0.000 1.021 305 I CB 1.687 38.942 38.000 -1.240 0.000 1.233 305 I HN 1.484 nan 8.210 nan 0.000 0.427 306 C N 4.121 123.300 119.300 -0.202 0.000 4.909 306 C HA -0.319 4.143 4.460 0.003 0.000 0.274 306 C C 2.007 176.972 174.990 -0.040 0.000 2.031 306 C CA 1.259 60.231 59.018 -0.076 0.000 1.853 306 C CB -1.723 25.945 27.740 -0.120 0.000 3.229 306 C HN 1.125 nan 8.230 nan 0.000 0.654 307 A N 0.836 123.613 122.820 -0.072 0.000 2.220 307 A HA 0.488 4.810 4.320 0.003 0.000 0.211 307 A C 2.170 179.721 177.584 -0.054 0.000 1.176 307 A CA 1.797 53.804 52.037 -0.050 0.000 0.834 307 A CB -0.909 18.052 19.000 -0.065 0.000 0.868 307 A HN 2.118 nan 8.150 nan 0.000 0.488 308 G N 1.710 110.465 108.800 -0.075 0.000 2.503 308 G HA2 -0.219 3.743 3.960 0.003 0.000 0.221 308 G HA3 -0.219 3.743 3.960 0.003 0.000 0.221 308 G C -0.067 174.807 174.900 -0.044 0.000 1.131 308 G CA 1.405 46.470 45.100 -0.059 0.000 0.756 308 G HN 0.541 nan 8.290 nan 0.000 0.572 309 P HA -0.058 nan 4.420 nan 0.000 0.230 309 P C 1.795 179.053 177.300 -0.070 0.000 1.158 309 P CA 1.708 64.767 63.100 -0.069 0.000 0.769 309 P CB -0.300 31.336 31.700 -0.106 0.000 0.807 310 T N -3.252 111.274 114.554 -0.046 0.000 3.035 310 T HA 0.103 4.455 4.350 0.003 0.000 0.268 310 T C 1.934 176.616 174.700 -0.030 0.000 1.109 310 T CA 0.841 62.926 62.100 -0.025 0.000 1.119 310 T CB -0.689 68.169 68.868 -0.017 0.000 0.900 310 T HN -0.001 nan 8.240 nan 0.000 0.503 311 A N 1.732 124.531 122.820 -0.035 0.000 1.929 311 A HA 0.238 4.560 4.320 0.003 0.000 0.216 311 A C 2.350 179.913 177.584 -0.035 0.000 1.176 311 A CA 0.892 52.892 52.037 -0.063 0.000 0.628 311 A CB -0.762 18.247 19.000 0.016 0.000 0.816 311 A HN 0.538 nan 8.150 nan 0.000 0.444 312 L N -0.900 120.351 121.223 0.047 0.000 2.042 312 L HA -0.187 4.155 4.340 0.003 0.000 0.210 312 L C 2.563 179.567 176.870 0.222 0.000 1.076 312 L CA 1.284 56.204 54.840 0.133 0.000 0.749 312 L CB -0.601 41.525 42.059 0.112 0.000 0.893 312 L HN 0.494 nan 8.230 nan 0.000 0.432 313 L N 0.311 121.670 121.223 0.227 0.000 2.056 313 L HA -0.092 4.250 4.340 0.003 0.000 0.207 313 L C 2.645 179.615 176.870 0.166 0.000 1.078 313 L CA 1.944 57.006 54.840 0.370 0.000 0.749 313 L CB -0.761 41.482 42.059 0.307 0.000 0.901 313 L HN 0.115 nan 8.230 nan 0.000 0.433 314 A N -1.170 121.630 122.820 -0.034 0.000 1.908 314 A HA -0.221 4.101 4.320 0.003 0.000 0.218 314 A C 1.659 179.112 177.584 -0.218 0.000 1.181 314 A CA 1.809 53.724 52.037 -0.204 0.000 0.627 314 A CB -0.899 17.835 19.000 -0.443 0.000 0.818 314 A HN 0.707 nan 8.150 nan 0.000 0.445 315 H N -0.333 118.759 119.070 0.037 0.000 2.507 315 H HA 0.264 4.823 4.556 0.004 0.000 0.294 315 H C -0.378 174.877 175.328 -0.122 0.000 1.064 315 H CA 0.184 56.217 56.048 -0.025 0.000 1.138 315 H CB -0.541 29.211 29.762 -0.016 0.000 1.515 315 H HN 0.664 nan 8.280 nan 0.000 0.547 316 E N 0.934 121.073 120.200 -0.102 0.000 2.199 316 E HA -0.174 4.178 4.350 0.003 0.000 0.208 316 E C -0.421 175.769 176.600 -0.683 0.000 1.310 316 E CA 0.170 56.130 56.400 -0.733 0.000 0.709 316 E CB -0.933 28.293 29.700 -0.791 0.000 1.127 316 E HN 0.325 nan 8.360 nan 0.000 0.354 317 I N 0.128 120.596 120.570 -0.169 0.000 2.412 317 I HA 0.277 4.449 4.170 0.003 0.000 0.296 317 I C 1.709 177.939 176.117 0.189 0.000 0.987 317 I CA 0.502 61.794 61.300 -0.013 0.000 1.180 317 I CB 1.014 39.069 38.000 0.090 0.000 1.340 317 I HN 0.385 nan 8.210 nan 0.000 0.455 318 G N 5.004 113.886 108.800 0.137 0.000 2.258 318 G HA2 -0.290 3.672 3.960 0.003 0.000 0.274 318 G HA3 -0.290 3.672 3.960 0.003 0.000 0.274 318 G C 0.335 175.448 174.900 0.356 0.000 1.021 318 G CA -0.213 45.036 45.100 0.247 0.000 0.798 318 G HN 0.390 nan 8.290 nan 0.000 0.507 319 F N 0.183 120.112 119.950 -0.035 0.000 2.647 319 F HA 0.311 4.841 4.527 0.004 0.000 0.363 319 F C 1.925 177.634 175.800 -0.151 0.000 1.130 319 F CA 1.316 59.150 58.000 -0.276 0.000 1.351 319 F CB 0.090 38.971 39.000 -0.197 0.000 1.026 319 F HN 0.975 nan 8.300 nan 0.000 0.607 320 G N 1.783 110.522 108.800 -0.103 0.000 2.189 320 G HA2 -0.290 3.672 3.960 0.003 0.000 0.267 320 G HA3 -0.290 3.672 3.960 0.003 0.000 0.267 320 G C 0.511 175.468 174.900 0.096 0.000 0.975 320 G CA 0.420 45.517 45.100 -0.004 0.000 0.644 320 G HN 0.787 nan 8.290 nan 0.000 0.537 321 S N -0.378 115.448 115.700 0.210 0.000 2.601 321 S HA 0.535 5.007 4.470 0.003 0.000 0.271 321 S C 0.469 175.237 174.600 0.280 0.000 1.305 321 S CA -0.198 58.159 58.200 0.260 0.000 1.022 321 S CB 1.033 64.420 63.200 0.312 0.000 0.940 321 S HN 0.542 nan 8.310 nan 0.000 0.525 322 K N 3.022 123.521 120.400 0.164 0.000 2.310 322 K HA 0.408 4.730 4.320 0.003 0.000 0.290 322 K C -0.659 175.980 176.600 0.066 0.000 1.077 322 K CA -0.365 55.987 56.287 0.108 0.000 0.922 322 K CB -0.104 32.432 32.500 0.060 0.000 1.057 322 K HN 0.364 nan 8.250 nan 0.000 0.479 323 V N 0.108 120.042 119.914 0.033 0.000 3.102 323 V HA 0.776 4.898 4.120 0.003 0.000 0.312 323 V C -0.648 175.307 176.094 -0.232 0.000 1.135 323 V CA -0.686 61.571 62.300 -0.072 0.000 1.022 323 V CB 1.829 33.571 31.823 -0.137 0.000 1.056 323 V HN 0.698 nan 8.190 nan 0.000 0.436 324 T N 1.141 115.544 114.554 -0.251 0.000 2.906 324 T HA 0.888 5.240 4.350 0.003 0.000 0.295 324 T C -0.354 174.257 174.700 -0.149 0.000 1.075 324 T CA 0.488 62.331 62.100 -0.428 0.000 1.005 324 T CB 1.772 70.421 68.868 -0.365 0.000 1.136 324 T HN 1.759 nan 8.240 nan 0.000 0.498 325 T N -0.107 114.444 114.554 -0.005 0.000 2.681 325 T HA 0.495 4.847 4.350 0.003 0.000 0.296 325 T C -0.650 174.127 174.700 0.127 0.000 1.157 325 T CA -0.722 61.433 62.100 0.092 0.000 1.025 325 T CB 0.686 69.654 68.868 0.168 0.000 1.441 325 T HN 0.803 nan 8.240 nan 0.000 0.504 326 H N 1.104 120.189 119.070 0.025 0.000 2.707 326 H HA 0.337 4.895 4.556 0.004 0.000 0.359 326 H C -1.807 173.556 175.328 0.059 0.000 1.113 326 H CA -0.801 55.259 56.048 0.019 0.000 1.422 326 H CB 0.998 30.751 29.762 -0.015 0.000 1.443 326 H HN 0.284 nan 8.280 nan 0.000 0.591 327 P HA -0.249 nan 4.420 nan 0.000 0.217 327 P C 1.288 178.588 177.300 -0.000 0.000 1.162 327 P CA 1.684 64.679 63.100 -0.175 0.000 0.901 327 P CB 0.113 31.637 31.700 -0.294 0.000 0.793 328 L N -2.225 119.120 121.223 0.203 0.000 2.551 328 L HA -0.029 4.313 4.340 0.003 0.000 0.228 328 L C 1.864 178.804 176.870 0.117 0.000 1.153 328 L CA 0.714 55.668 54.840 0.189 0.000 0.851 328 L CB -0.602 41.596 42.059 0.233 0.000 0.959 328 L HN -0.029 nan 8.230 nan 0.000 0.451 329 A N -0.907 121.992 122.820 0.132 0.000 2.430 329 A HA 0.025 4.347 4.320 0.003 0.000 0.243 329 A C 2.113 179.707 177.584 0.016 0.000 1.254 329 A CA -0.127 51.946 52.037 0.061 0.000 0.914 329 A CB -0.029 19.012 19.000 0.069 0.000 0.998 329 A HN 0.218 nan 8.150 nan 0.000 0.515 330 K N 0.349 120.725 120.400 -0.039 0.000 2.062 330 K HA -0.150 4.172 4.320 0.003 0.000 0.205 330 K C 0.844 177.335 176.600 -0.181 0.000 1.051 330 K CA 1.649 57.815 56.287 -0.203 0.000 0.941 330 K CB -0.078 32.162 32.500 -0.434 0.000 0.719 330 K HN 0.269 nan 8.250 nan 0.000 0.440 331 D N 1.110 121.438 120.400 -0.119 0.000 2.144 331 D HA -0.121 4.521 4.640 0.003 0.000 0.199 331 D C 0.859 177.132 176.300 -0.045 0.000 0.984 331 D CA 0.963 54.911 54.000 -0.086 0.000 0.834 331 D CB 0.012 40.776 40.800 -0.061 0.000 0.955 331 D HN 0.236 nan 8.370 nan 0.000 0.465 336 G N 1.696 110.407 108.800 -0.149 0.000 2.176 336 G HA2 -0.119 3.843 3.960 0.003 0.000 0.232 336 G HA3 -0.119 3.843 3.960 0.003 0.000 0.232 336 G C 0.818 175.320 174.900 -0.662 0.000 0.986 336 G CA 0.565 45.429 45.100 -0.395 0.000 0.643 336 G HN 1.672 nan 8.290 nan 0.000 0.522 337 G N -0.177 108.413 108.800 -0.350 0.000 2.422 337 G HA2 -0.328 3.634 3.960 0.003 0.000 0.301 337 G HA3 -0.328 3.634 3.960 0.003 0.000 0.301 337 G C 0.722 175.381 174.900 -0.402 0.000 0.981 337 G CA 1.258 46.191 45.100 -0.279 0.000 0.994 337 G HN 0.903 nan 8.290 nan 0.000 0.514 338 H N -1.939 116.938 119.070 -0.321 0.000 2.548 338 H HA 0.196 4.754 4.556 0.004 0.000 0.268 338 H C 0.678 175.538 175.328 -0.781 0.000 0.975 338 H CA 1.083 56.684 56.048 -0.746 0.000 1.195 338 H CB 0.364 29.360 29.762 -1.276 0.000 1.397 338 H HN 0.649 nan 8.280 nan 0.000 0.572 339 Y N -0.803 119.489 120.300 -0.013 0.000 2.669 339 Y HA 0.329 4.881 4.550 0.003 0.000 0.335 339 Y C 0.274 176.206 175.900 0.053 0.000 1.116 339 Y CA -1.034 57.095 58.100 0.049 0.000 1.081 339 Y CB 1.280 39.801 38.460 0.101 0.000 1.297 339 Y HN -0.327 nan 8.280 nan 0.000 0.484 340 T N 0.868 115.580 114.554 0.263 0.000 2.771 340 T HA 0.284 4.636 4.350 0.003 0.000 0.281 340 T C -1.504 173.326 174.700 0.215 0.000 0.982 340 T CA -0.493 61.714 62.100 0.178 0.000 0.978 340 T CB 0.276 69.214 68.868 0.117 0.000 0.930 340 T HN 0.357 nan 8.240 nan 0.000 0.447 341 Y N 2.096 122.429 120.300 0.056 0.000 2.320 341 Y HA 0.562 5.114 4.550 0.003 0.000 0.324 341 Y C 0.502 176.415 175.900 0.022 0.000 1.190 341 Y CA -0.107 58.013 58.100 0.034 0.000 1.215 341 Y CB 1.273 39.745 38.460 0.019 0.000 1.221 341 Y HN 0.630 nan 8.280 nan 0.000 0.486 342 S N 2.490 117.852 115.700 -0.562 0.000 2.632 342 S HA 0.445 4.917 4.470 0.003 0.000 0.289 342 S C -0.440 173.868 174.600 -0.487 0.000 1.115 342 S CA -0.601 57.386 58.200 -0.356 0.000 0.889 342 S CB 1.512 64.577 63.200 -0.225 0.000 1.116 342 S HN 0.774 nan 8.310 nan 0.000 0.486 343 E N 0.705 120.783 120.200 -0.203 0.000 2.630 343 E HA 0.289 4.641 4.350 0.003 0.000 0.218 343 E C -0.409 176.138 176.600 -0.089 0.000 0.977 343 E CA -0.314 56.007 56.400 -0.130 0.000 1.038 343 E CB 0.347 30.034 29.700 -0.022 0.000 1.051 343 E HN 0.513 nan 8.360 nan 0.000 0.487 344 N N 0.996 119.642 118.700 -0.090 0.000 2.381 344 N HA 0.005 4.747 4.740 0.003 0.000 0.241 344 N C 0.900 176.383 175.510 -0.045 0.000 1.279 344 N CA 0.330 53.351 53.050 -0.049 0.000 0.896 344 N CB 0.575 39.040 38.487 -0.037 0.000 1.118 344 N HN 0.137 nan 8.380 nan 0.000 0.438 345 R N -0.026 120.466 120.500 -0.013 0.000 2.148 345 R HA 0.050 4.392 4.340 0.003 0.000 0.227 345 R C -0.085 176.228 176.300 0.022 0.000 1.103 345 R CA 0.753 56.855 56.100 0.003 0.000 0.983 345 R CB 0.203 30.519 30.300 0.026 0.000 0.874 345 R HN 0.252 nan 8.270 nan 0.000 0.451 346 V N 0.842 120.774 119.914 0.030 0.000 2.686 346 V HA 0.202 4.324 4.120 0.003 0.000 0.306 346 V C -1.229 174.882 176.094 0.029 0.000 1.065 346 V CA -0.915 61.425 62.300 0.066 0.000 0.894 346 V CB 2.271 34.154 31.823 0.100 0.000 1.004 346 V HN -0.045 nan 8.190 nan 0.000 0.424 347 E N 3.460 123.677 120.200 0.028 0.000 2.216 347 E HA 0.456 4.808 4.350 0.003 0.000 0.260 347 E C -0.847 175.772 176.600 0.031 0.000 0.880 347 E CA -0.505 55.897 56.400 0.004 0.000 0.765 347 E CB 1.574 31.247 29.700 -0.045 0.000 1.174 347 E HN 0.584 nan 8.360 nan 0.000 0.417 348 K N 4.064 124.480 120.400 0.027 0.000 2.473 348 K HA 0.248 4.570 4.320 0.003 0.000 0.246 348 K C -1.198 175.421 176.600 0.030 0.000 1.011 348 K CA -0.606 55.700 56.287 0.032 0.000 0.984 348 K CB 0.629 33.142 32.500 0.022 0.000 1.250 348 K HN 0.360 nan 8.250 nan 0.000 0.454 349 D N 4.143 124.568 120.400 0.041 0.000 2.467 349 D HA 0.293 4.935 4.640 0.003 0.000 0.220 349 D C 0.785 177.116 176.300 0.052 0.000 1.103 349 D CA 0.873 54.901 54.000 0.047 0.000 0.886 349 D CB 0.742 41.581 40.800 0.064 0.000 1.025 349 D HN 0.833 nan 8.370 nan 0.000 0.514 350 G N 3.546 112.370 108.800 0.040 0.000 2.596 350 G HA2 -0.307 3.655 3.960 0.003 0.000 0.304 350 G HA3 -0.307 3.655 3.960 0.003 0.000 0.304 350 G C 0.798 175.720 174.900 0.036 0.000 1.189 350 G CA 0.372 45.495 45.100 0.038 0.000 0.986 350 G HN 0.541 nan 8.290 nan 0.000 0.548 351 L N 1.069 122.317 121.223 0.042 0.000 2.629 351 L HA 0.368 4.710 4.340 0.003 0.000 0.230 351 L C 0.239 177.140 176.870 0.051 0.000 1.151 351 L CA -0.200 54.664 54.840 0.039 0.000 0.924 351 L CB 0.031 42.112 42.059 0.037 0.000 1.137 351 L HN 0.235 nan 8.230 nan 0.000 0.457 352 I N 1.579 122.187 120.570 0.064 0.000 2.328 352 I HA 0.270 4.442 4.170 0.003 0.000 0.287 352 I C -0.470 175.690 176.117 0.071 0.000 1.012 352 I CA -0.207 61.141 61.300 0.079 0.000 1.195 352 I CB 1.737 39.801 38.000 0.106 0.000 1.350 352 I HN 0.000 nan 8.210 nan 0.000 0.464 353 L N 7.881 129.155 121.223 0.084 0.000 2.319 353 L HA 0.559 4.901 4.340 0.003 0.000 0.281 353 L C 0.005 176.999 176.870 0.206 0.000 1.005 353 L CA -0.077 54.828 54.840 0.108 0.000 0.828 353 L CB 1.502 43.596 42.059 0.058 0.000 1.227 353 L HN 0.750 nan 8.230 nan 0.000 0.415 354 T N 0.318 114.966 114.554 0.156 0.000 2.924 354 T HA 0.715 5.067 4.350 0.003 0.000 0.291 354 T C -0.431 174.317 174.700 0.080 0.000 1.045 354 T CA -0.687 61.478 62.100 0.109 0.000 1.015 354 T CB 2.051 70.909 68.868 -0.016 0.000 1.103 354 T HN 0.456 nan 8.240 nan 0.000 0.496 355 S N -1.333 114.302 115.700 -0.108 0.000 2.685 355 S HA 0.501 4.973 4.470 0.003 0.000 0.282 355 S C 0.567 175.075 174.600 -0.153 0.000 1.159 355 S CA -0.965 57.156 58.200 -0.132 0.000 0.833 355 S CB 1.741 64.800 63.200 -0.235 0.000 1.151 355 S HN 0.756 nan 8.310 nan 0.000 0.485 356 R N 0.523 120.970 120.500 -0.087 0.000 2.265 356 R HA 0.374 4.716 4.340 0.003 0.000 0.194 356 R C 0.891 177.216 176.300 0.042 0.000 0.931 356 R CA 0.404 56.485 56.100 -0.032 0.000 1.032 356 R CB 0.385 30.662 30.300 -0.037 0.000 0.980 356 R HN 0.673 nan 8.270 nan 0.000 0.497 357 G N 0.095 108.892 108.800 -0.005 0.000 2.343 357 G HA2 0.007 3.969 3.960 0.003 0.000 0.289 357 G HA3 0.007 3.969 3.960 0.003 0.000 0.289 357 G C -2.582 172.323 174.900 0.008 0.000 1.295 357 G CA -1.033 44.095 45.100 0.048 0.000 0.869 357 G HN -0.320 nan 8.290 nan 0.000 0.522 358 P HA -0.106 nan 4.420 nan 0.000 0.217 358 P C 1.987 179.323 177.300 0.060 0.000 1.162 358 P CA 2.490 65.601 63.100 0.019 0.000 0.901 358 P CB 0.004 31.718 31.700 0.023 0.000 0.793 359 G N -1.804 107.042 108.800 0.076 0.000 2.708 359 G HA2 -0.145 3.817 3.960 0.003 0.000 0.210 359 G HA3 -0.145 3.817 3.960 0.003 0.000 0.210 359 G C 1.021 175.991 174.900 0.117 0.000 1.141 359 G CA 1.353 46.513 45.100 0.099 0.000 0.788 359 G HN 0.424 nan 8.290 nan 0.000 0.531 360 T N -3.991 110.621 114.554 0.097 0.000 3.040 360 T HA 0.229 4.581 4.350 0.003 0.000 0.266 360 T C 2.107 176.899 174.700 0.152 0.000 1.005 360 T CA 0.702 62.870 62.100 0.113 0.000 0.906 360 T CB 0.359 69.265 68.868 0.064 0.000 1.082 360 T HN -0.002 nan 8.240 nan 0.000 0.531 361 S N 1.481 117.249 115.700 0.112 0.000 2.374 361 S HA -0.031 4.441 4.470 0.003 0.000 0.227 361 S C 1.252 175.900 174.600 0.081 0.000 1.037 361 S CA 1.345 59.594 58.200 0.083 0.000 1.024 361 S CB -0.585 62.574 63.200 -0.068 0.000 0.861 361 S HN 0.560 nan 8.310 nan 0.000 0.456 362 F N 1.562 121.572 119.950 0.099 0.000 2.171 362 F HA -0.071 4.459 4.527 0.005 0.000 0.300 362 F C 2.449 178.291 175.800 0.070 0.000 1.090 362 F CA 1.108 59.151 58.000 0.071 0.000 1.293 362 F CB -0.340 38.686 39.000 0.044 0.000 1.013 362 F HN 0.219 nan 8.300 nan 0.000 0.486 363 E N -0.707 119.653 120.200 0.266 0.000 2.107 363 E HA -0.181 4.171 4.350 0.003 0.000 0.191 363 E C 1.895 178.594 176.600 0.165 0.000 0.982 363 E CA 0.951 57.456 56.400 0.175 0.000 0.809 363 E CB -0.334 29.453 29.700 0.145 0.000 0.756 363 E HN 0.370 nan 8.360 nan 0.000 0.459 364 F N 1.522 121.492 119.950 0.033 0.000 2.102 364 F HA -0.128 4.400 4.527 0.003 0.000 0.298 364 F C 2.101 177.898 175.800 -0.004 0.000 1.105 364 F CA 1.467 59.470 58.000 0.004 0.000 1.239 364 F CB -0.402 38.592 39.000 -0.011 0.000 0.991 364 F HN -0.034 nan 8.300 nan 0.000 0.474 365 A N 0.503 123.283 122.820 -0.067 0.000 1.897 365 A HA -0.070 4.252 4.320 0.003 0.000 0.215 365 A C 2.272 179.782 177.584 -0.125 0.000 1.181 365 A CA 1.583 53.511 52.037 -0.182 0.000 0.620 365 A CB -1.176 17.771 19.000 -0.089 0.000 0.821 365 A HN 0.468 nan 8.150 nan 0.000 0.443 366 L N -0.630 120.581 121.223 -0.021 0.000 2.131 366 L HA -0.170 4.172 4.340 0.003 0.000 0.210 366 L C 3.021 179.868 176.870 -0.039 0.000 1.092 366 L CA 0.879 55.718 54.840 -0.002 0.000 0.759 366 L CB -0.431 41.661 42.059 0.055 0.000 0.903 366 L HN 0.437 nan 8.230 nan 0.000 0.435 367 A N 0.326 123.108 122.820 -0.062 0.000 1.902 367 A HA -0.172 4.150 4.320 0.003 0.000 0.217 367 A C 2.208 179.720 177.584 -0.119 0.000 1.181 367 A CA 1.483 53.477 52.037 -0.072 0.000 0.623 367 A CB -0.613 18.352 19.000 -0.059 0.000 0.818 367 A HN 0.363 nan 8.150 nan 0.000 0.443 368 I N -0.393 120.050 120.570 -0.213 0.000 2.286 368 I HA -0.200 3.972 4.170 0.003 0.000 0.248 368 I C 2.282 178.331 176.117 -0.114 0.000 1.115 368 I CA 0.960 62.137 61.300 -0.206 0.000 1.392 368 I CB -0.287 37.526 38.000 -0.312 0.000 1.065 368 I HN 0.151 nan 8.210 nan 0.000 0.418 369 V N 0.819 120.677 119.914 -0.092 0.000 2.295 369 V HA -0.301 3.821 4.120 0.003 0.000 0.246 369 V C 2.496 178.569 176.094 -0.035 0.000 1.049 369 V CA 2.226 64.495 62.300 -0.051 0.000 1.024 369 V CB -0.695 31.108 31.823 -0.032 0.000 0.648 369 V HN 0.504 nan 8.190 nan 0.000 0.447 370 E N 0.590 120.770 120.200 -0.033 0.000 2.058 370 E HA -0.250 4.102 4.350 0.003 0.000 0.194 370 E C 2.213 178.800 176.600 -0.022 0.000 0.997 370 E CA 1.566 57.953 56.400 -0.021 0.000 0.801 370 E CB -0.326 29.364 29.700 -0.016 0.000 0.746 370 E HN 0.531 nan 8.360 nan 0.000 0.450 371 A N 0.298 123.099 122.820 -0.032 0.000 1.908 371 A HA -0.175 4.147 4.320 0.003 0.000 0.218 371 A C 2.039 179.611 177.584 -0.021 0.000 1.181 371 A CA 1.457 53.478 52.037 -0.026 0.000 0.627 371 A CB -0.424 18.553 19.000 -0.037 0.000 0.818 371 A HN 0.304 nan 8.150 nan 0.000 0.445 372 L N -1.067 120.141 121.223 -0.026 0.000 2.145 372 L HA 0.079 4.421 4.340 0.003 0.000 0.201 372 L C 1.770 178.632 176.870 -0.012 0.000 1.075 372 L CA 1.805 56.635 54.840 -0.018 0.000 0.773 372 L CB -0.614 41.433 42.059 -0.020 0.000 0.936 372 L HN 0.431 nan 8.230 nan 0.000 0.451 373 N N -1.199 117.494 118.700 -0.013 0.000 2.220 373 N HA 0.366 5.108 4.740 0.003 0.000 0.195 373 N C 0.355 175.861 175.510 -0.006 0.000 1.123 373 N CA 0.445 53.490 53.050 -0.008 0.000 0.874 373 N CB 0.907 39.389 38.487 -0.007 0.000 0.995 373 N HN 0.324 nan 8.380 nan 0.000 0.498 374 G N 1.276 110.071 108.800 -0.008 0.000 2.603 374 G HA2 -0.200 3.762 3.960 0.003 0.000 0.686 374 G HA3 -0.200 3.762 3.960 0.003 0.000 0.686 374 G C -0.025 174.873 174.900 -0.004 0.000 1.286 374 G CA -0.683 44.413 45.100 -0.005 0.000 0.871 374 G HN 0.001 nan 8.290 nan 0.000 0.568 375 K N -0.136 120.263 120.400 -0.002 0.000 2.057 375 K HA -0.085 4.237 4.320 0.003 0.000 0.206 375 K C 2.321 178.921 176.600 0.001 0.000 1.050 375 K CA 1.739 58.026 56.287 -0.000 0.000 0.935 375 K CB -0.055 32.445 32.500 0.000 0.000 0.715 375 K HN 0.634 nan 8.250 nan 0.000 0.439 376 E N 0.855 121.056 120.200 0.001 0.000 2.017 376 E HA -0.178 4.174 4.350 0.003 0.000 0.193 376 E C 1.957 178.558 176.600 0.002 0.000 0.997 376 E CA 1.300 57.701 56.400 0.002 0.000 0.804 376 E CB 0.086 29.787 29.700 0.001 0.000 0.757 376 E HN -0.020 nan 8.360 nan 0.000 0.448 377 V N 1.394 121.309 119.914 0.001 0.000 2.380 377 V HA -0.309 3.814 4.120 0.003 0.000 0.251 377 V C 2.456 178.552 176.094 0.004 0.000 1.063 377 V CA 1.890 64.191 62.300 0.002 0.000 1.055 377 V CB -0.846 30.977 31.823 0.000 0.000 0.657 377 V HN 0.486 nan 8.190 nan 0.000 0.455 378 A N -0.259 122.562 122.820 0.003 0.000 1.930 378 A HA -0.043 4.279 4.320 0.003 0.000 0.217 378 A C 2.356 179.947 177.584 0.011 0.000 1.175 378 A CA 1.921 53.961 52.037 0.006 0.000 0.627 378 A CB -0.576 18.425 19.000 0.002 0.000 0.815 378 A HN 0.580 nan 8.150 nan 0.000 0.443 379 A N -0.933 121.892 122.820 0.008 0.000 2.016 379 A HA -0.061 4.261 4.320 0.003 0.000 0.217 379 A C 2.037 179.626 177.584 0.009 0.000 1.162 379 A CA 1.194 53.236 52.037 0.009 0.000 0.662 379 A CB -0.371 18.632 19.000 0.005 0.000 0.812 379 A HN 0.629 nan 8.150 nan 0.000 0.450 380 Q N -0.471 119.334 119.800 0.009 0.000 2.167 380 Q HA -0.073 4.269 4.340 0.003 0.000 0.202 380 Q C 1.954 177.962 176.000 0.013 0.000 0.970 380 Q CA 1.443 57.251 55.803 0.009 0.000 0.855 380 Q CB -0.188 28.554 28.738 0.007 0.000 0.911 380 Q HN 0.495 nan 8.270 nan 0.000 0.438 381 V N 1.101 121.026 119.914 0.018 0.000 2.488 381 V HA -0.205 3.917 4.120 0.003 0.000 0.246 381 V C 2.205 178.321 176.094 0.037 0.000 1.046 381 V CA 1.596 63.912 62.300 0.027 0.000 1.053 381 V CB -0.338 31.501 31.823 0.028 0.000 0.679 381 V HN 0.281 nan 8.190 nan 0.000 0.458 382 K N 0.515 120.934 120.400 0.033 0.000 2.103 382 K HA -0.106 4.216 4.320 0.003 0.000 0.204 382 K C 2.217 178.824 176.600 0.011 0.000 1.052 382 K CA 1.265 57.571 56.287 0.032 0.000 0.945 382 K CB -0.312 32.203 32.500 0.025 0.000 0.722 382 K HN 0.369 nan 8.250 nan 0.000 0.443 383 A N 2.031 124.855 122.820 0.007 0.000 1.881 383 A HA -0.177 4.145 4.320 0.003 0.000 0.219 383 A C -0.399 177.183 177.584 -0.003 0.000 1.215 383 A CA 1.956 53.992 52.037 -0.001 0.000 0.648 383 A CB -1.853 17.148 19.000 0.002 0.000 0.832 383 A HN 0.398 nan 8.150 nan 0.000 0.455 384 P HA -0.051 nan 4.420 nan 0.000 0.220 384 P C 1.219 178.521 177.300 0.004 0.000 1.148 384 P CA 0.638 63.742 63.100 0.007 0.000 0.803 384 P CB -0.152 31.557 31.700 0.016 0.000 0.782 385 L N -1.368 119.859 121.223 0.007 0.000 2.353 385 L HA -0.096 4.246 4.340 0.003 0.000 0.220 385 L C 0.492 177.320 176.870 -0.070 0.000 1.133 385 L CA 0.462 55.298 54.840 -0.006 0.000 0.798 385 L CB -0.849 41.214 42.059 0.007 0.000 0.922 385 L HN -0.209 nan 8.230 nan 0.000 0.445 386 V N 0.008 119.886 119.914 -0.060 0.000 5.961 386 V HA -0.267 3.855 4.120 0.003 0.000 0.311 386 V C 0.320 176.340 176.094 -0.123 0.000 0.552 386 V CA 0.434 62.692 62.300 -0.071 0.000 0.641 386 V CB -2.271 29.520 31.823 -0.053 0.000 0.286 386 V HN 0.243 nan 8.190 nan 0.000 0.939 387 L N 0.316 121.450 121.223 -0.148 0.000 2.418 387 L HA 0.428 4.770 4.340 0.003 0.000 0.265 387 L C 0.763 177.562 176.870 -0.118 0.000 1.143 387 L CA -0.027 54.693 54.840 -0.200 0.000 0.809 387 L CB 0.982 42.909 42.059 -0.220 0.000 1.124 387 L HN 0.397 nan 8.230 nan 0.000 0.456 388 K N 0.000 120.334 120.400 -0.109 0.000 2.780 388 K HA 0.000 4.322 4.320 0.003 0.000 0.191 388 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 388 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543