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 2ofb_1_B DATA FIRST_RESID 204 DATA SEQUENCE cSLTGKWTNN LGSIMTIRAV NSRGEFTGTY LTAVADNPGN ITLSPLLGIQ DATA SEQUENCE HKRASQPTFG FTVHWNFSES TTVFTGQcFI DRNGKEVLKT MWLLRSSVND DATA SEQUENCE ISYDWKATLV GYNNFTRLS 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 204 c HA 0.000 nan 4.570 nan 0.000 0.325 204 c C 0.000 174.104 174.090 0.023 0.000 1.270 204 c CA 0.000 56.365 56.329 0.060 0.000 1.963 204 c CB 0.000 42.541 42.510 0.052 0.000 2.134 205 S N 0.428 116.140 115.700 0.019 0.000 2.523 205 S HA 0.463 4.932 4.470 -0.001 0.000 0.275 205 S C 0.929 175.508 174.600 -0.035 0.000 1.281 205 S CA -0.300 57.883 58.200 -0.028 0.000 1.050 205 S CB 0.532 63.719 63.200 -0.023 0.000 0.937 205 S HN 0.473 nan 8.310 nan 0.000 0.492 206 L N 4.485 125.574 121.223 -0.223 0.000 2.376 206 L HA 0.089 4.429 4.340 -0.001 0.000 0.219 206 L C 1.459 178.261 176.870 -0.112 0.000 1.133 206 L CA 0.998 55.623 54.840 -0.357 0.000 0.816 206 L CB -1.076 40.364 42.059 -1.030 0.000 0.933 206 L HN 0.645 nan 8.230 nan 0.000 0.449 207 T N 0.483 114.963 114.554 -0.124 0.000 2.891 207 T HA 0.399 4.749 4.350 -0.001 0.000 0.296 207 T C 0.666 175.349 174.700 -0.029 0.000 1.025 207 T CA 0.911 62.969 62.100 -0.070 0.000 1.149 207 T CB 0.073 68.903 68.868 -0.064 0.000 1.007 207 T HN 0.623 nan 8.240 nan 0.000 0.528 208 G N 2.817 111.582 108.800 -0.058 0.000 2.270 208 G HA2 0.106 4.065 3.960 -0.001 0.000 0.268 208 G HA3 0.106 4.065 3.960 -0.001 0.000 0.268 208 G C -1.782 172.990 174.900 -0.213 0.000 1.312 208 G CA -1.025 43.962 45.100 -0.188 0.000 1.050 208 G HN 0.666 nan 8.290 nan 0.000 0.474 209 K N -0.541 119.604 120.400 -0.424 0.000 2.345 209 K HA 0.610 4.930 4.320 -0.001 0.000 0.255 209 K C -1.567 174.764 176.600 -0.448 0.000 0.934 209 K CA -0.404 55.718 56.287 -0.276 0.000 0.801 209 K CB 2.322 34.714 32.500 -0.180 0.000 1.137 209 K HN 0.481 nan 8.250 nan 0.000 0.424 210 W N 0.278 121.540 121.300 -0.063 0.000 2.950 210 W HA 0.419 5.078 4.660 -0.001 0.000 0.340 210 W C -0.051 176.510 176.519 0.071 0.000 1.139 210 W CA -0.656 56.702 57.345 0.023 0.000 1.188 210 W CB 2.215 31.690 29.460 0.025 0.000 1.426 210 W HN 0.351 nan 8.180 nan 0.000 0.531 211 T N 1.789 116.562 114.554 0.366 0.000 2.906 211 T HA 0.526 4.875 4.350 -0.001 0.000 0.295 211 T C -0.646 174.135 174.700 0.135 0.000 1.061 211 T CA -0.568 61.650 62.100 0.196 0.000 1.000 211 T CB 0.804 69.724 68.868 0.087 0.000 1.103 211 T HN 0.513 nan 8.240 nan 0.000 0.486 212 N N 1.521 120.156 118.700 -0.108 0.000 2.619 212 N HA 0.334 5.074 4.740 -0.001 0.000 0.294 212 N C 0.970 176.404 175.510 -0.126 0.000 1.279 212 N CA -0.800 52.050 53.050 -0.333 0.000 0.867 212 N CB 0.236 38.130 38.487 -0.989 0.000 1.329 212 N HN 0.592 nan 8.380 nan 0.000 0.557 213 N N -0.221 118.419 118.700 -0.100 0.000 2.453 213 N HA -0.104 4.636 4.740 -0.001 0.000 0.183 213 N C 0.771 176.270 175.510 -0.019 0.000 1.041 213 N CA 0.804 53.847 53.050 -0.012 0.000 0.900 213 N CB -0.178 38.339 38.487 0.050 0.000 0.961 213 N HN 0.570 nan 8.380 nan 0.000 0.443 214 L N -0.791 120.406 121.223 -0.044 0.000 2.567 214 L HA 0.268 4.607 4.340 -0.001 0.000 0.225 214 L C 1.373 178.239 176.870 -0.008 0.000 1.119 214 L CA 0.436 55.265 54.840 -0.018 0.000 0.871 214 L CB -0.118 41.936 42.059 -0.008 0.000 1.036 214 L HN 0.349 nan 8.230 nan 0.000 0.459 215 G N -0.552 108.238 108.800 -0.015 0.000 2.175 215 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.244 215 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.244 215 G C 0.315 175.211 174.900 -0.006 0.000 0.982 215 G CA 0.191 45.287 45.100 -0.006 0.000 0.641 215 G HN 0.292 nan 8.290 nan 0.000 0.527 216 S N 0.265 115.961 115.700 -0.007 0.000 2.593 216 S HA 0.672 5.142 4.470 -0.001 0.000 0.269 216 S C 0.540 175.098 174.600 -0.069 0.000 1.334 216 S CA 0.481 58.674 58.200 -0.012 0.000 1.015 216 S CB 1.039 64.287 63.200 0.079 0.000 0.912 216 S HN 1.157 nan 8.310 nan 0.000 0.541 217 I N -0.436 120.052 120.570 -0.137 0.000 2.785 217 I HA 0.783 4.953 4.170 -0.001 0.000 0.302 217 I C -0.778 175.171 176.117 -0.280 0.000 1.069 217 I CA -1.205 60.029 61.300 -0.111 0.000 1.045 217 I CB 2.005 39.980 38.000 -0.042 0.000 1.236 217 I HN 0.726 nan 8.210 nan 0.000 0.429 218 M N 3.037 122.546 119.600 -0.151 0.000 2.484 218 M HA 0.706 5.186 4.480 -0.001 0.000 0.289 218 M C -1.293 174.994 176.300 -0.021 0.000 1.206 218 M CA -0.345 54.849 55.300 -0.177 0.000 0.892 218 M CB 2.412 34.832 32.600 -0.299 0.000 1.712 218 M HN 0.709 nan 8.290 nan 0.000 0.462 219 T N 0.805 115.338 114.554 -0.036 0.000 2.829 219 T HA 0.797 5.147 4.350 -0.001 0.000 0.280 219 T C -0.606 174.071 174.700 -0.039 0.000 0.999 219 T CA -0.595 61.494 62.100 -0.018 0.000 0.983 219 T CB 1.395 70.247 68.868 -0.027 0.000 0.968 219 T HN 0.714 nan 8.240 nan 0.000 0.446 220 I N 2.388 122.936 120.570 -0.037 0.000 2.498 220 I HA 0.455 4.625 4.170 -0.001 0.000 0.290 220 I C 0.664 176.752 176.117 -0.049 0.000 1.032 220 I CA -1.142 60.112 61.300 -0.078 0.000 1.073 220 I CB 2.283 40.148 38.000 -0.226 0.000 1.251 220 I HN 0.549 nan 8.210 nan 0.000 0.426 221 R N 3.017 123.509 120.500 -0.013 0.000 2.584 221 R HA 0.636 4.975 4.340 -0.001 0.000 0.253 221 R C 0.103 176.402 176.300 -0.002 0.000 1.251 221 R CA -0.769 55.328 56.100 -0.005 0.000 1.129 221 R CB 0.359 30.665 30.300 0.010 0.000 1.239 221 R HN 0.676 nan 8.270 nan 0.000 0.595 222 A N 0.886 123.708 122.820 0.004 0.000 2.511 222 A HA 0.180 4.500 4.320 -0.001 0.000 0.242 222 A C 0.027 177.634 177.584 0.038 0.000 1.069 222 A CA -0.255 51.786 52.037 0.006 0.000 0.763 222 A CB 0.182 19.184 19.000 0.004 0.000 1.001 222 A HN 0.332 nan 8.150 nan 0.000 0.498 223 V N 4.687 124.621 119.914 0.032 0.000 2.461 223 V HA 0.151 4.271 4.120 -0.001 0.000 0.275 223 V C 0.636 176.764 176.094 0.056 0.000 1.047 223 V CA -0.513 61.834 62.300 0.079 0.000 0.955 223 V CB 0.517 32.369 31.823 0.048 0.000 0.988 223 V HN 1.100 nan 8.190 nan 0.000 0.471 224 N N 3.716 122.453 118.700 0.061 0.000 2.366 224 N HA 0.077 4.817 4.740 -0.001 0.000 0.277 224 N C 1.352 176.880 175.510 0.031 0.000 1.275 224 N CA 0.031 53.101 53.050 0.033 0.000 0.964 224 N CB 0.271 38.771 38.487 0.021 0.000 1.167 224 N HN 0.510 nan 8.380 nan 0.000 0.568 225 S N -0.999 114.713 115.700 0.019 0.000 2.447 225 S HA -0.063 4.406 4.470 -0.001 0.000 0.233 225 S C 1.313 175.923 174.600 0.016 0.000 1.006 225 S CA 0.452 58.662 58.200 0.017 0.000 0.957 225 S CB -0.363 62.844 63.200 0.011 0.000 0.773 225 S HN 0.605 nan 8.310 nan 0.000 0.507 226 R N 0.705 121.212 120.500 0.010 0.000 2.310 226 R HA 0.289 4.628 4.340 -0.001 0.000 0.202 226 R C 1.500 177.802 176.300 0.002 0.000 0.933 226 R CA 0.406 56.506 56.100 -0.001 0.000 1.054 226 R CB -0.177 30.116 30.300 -0.013 0.000 0.985 226 R HN 0.581 nan 8.270 nan 0.000 0.489 227 G N 1.367 110.188 108.800 0.035 0.000 2.159 227 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.256 227 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.256 227 G C -0.295 174.685 174.900 0.134 0.000 0.977 227 G CA -0.107 45.041 45.100 0.081 0.000 0.652 227 G HN 0.399 nan 8.290 nan 0.000 0.531 228 E N -0.333 119.902 120.200 0.059 0.000 2.331 228 E HA 0.619 4.968 4.350 -0.001 0.000 0.272 228 E C 0.034 176.679 176.600 0.075 0.000 1.036 228 E CA -0.287 56.097 56.400 -0.027 0.000 0.864 228 E CB 0.662 30.320 29.700 -0.070 0.000 1.035 228 E HN 0.632 nan 8.360 nan 0.000 0.408 229 F N -1.401 118.525 119.950 -0.040 0.000 2.631 229 F HA 0.595 5.121 4.527 -0.001 0.000 0.308 229 F C -0.464 175.292 175.800 -0.073 0.000 1.097 229 F CA -1.091 56.870 58.000 -0.064 0.000 0.952 229 F CB 1.166 40.109 39.000 -0.095 0.000 1.307 229 F HN 0.328 nan 8.300 nan 0.000 0.450 230 T N -0.956 113.666 114.554 0.114 0.000 2.940 230 T HA 0.996 5.346 4.350 -0.001 0.000 0.288 230 T C -0.284 174.462 174.700 0.078 0.000 1.045 230 T CA -0.330 61.792 62.100 0.037 0.000 1.018 230 T CB 1.566 70.431 68.868 -0.005 0.000 1.151 230 T HN 1.776 nan 8.240 nan 0.000 0.529 231 G N -0.323 108.487 108.800 0.018 0.000 2.427 231 G HA2 0.551 4.510 3.960 -0.001 0.000 0.306 231 G HA3 0.551 4.510 3.960 -0.001 0.000 0.306 231 G C -1.477 173.422 174.900 -0.001 0.000 1.280 231 G CA -0.709 44.388 45.100 -0.005 0.000 0.837 231 G HN 0.892 nan 8.290 nan 0.000 0.482 232 T N -0.064 114.495 114.554 0.008 0.000 2.921 232 T HA 0.555 4.905 4.350 -0.001 0.000 0.297 232 T C -1.876 172.880 174.700 0.093 0.000 1.013 232 T CA -0.212 61.921 62.100 0.055 0.000 0.990 232 T CB 1.776 70.671 68.868 0.045 0.000 1.023 232 T HN 0.506 nan 8.240 nan 0.000 0.447 233 Y N 2.776 123.100 120.300 0.040 0.000 2.341 233 Y HA 0.675 5.225 4.550 -0.001 0.000 0.338 233 Y C -1.152 174.879 175.900 0.218 0.000 0.965 233 Y CA -1.390 56.776 58.100 0.110 0.000 1.108 233 Y CB 1.208 39.718 38.460 0.083 0.000 1.180 233 Y HN 0.515 nan 8.280 nan 0.000 0.458 234 L N 6.383 127.694 121.223 0.147 0.000 2.301 234 L HA 0.400 4.740 4.340 -0.001 0.000 0.278 234 L C -0.154 176.866 176.870 0.250 0.000 1.022 234 L CA -0.108 54.863 54.840 0.218 0.000 0.854 234 L CB 1.008 43.112 42.059 0.075 0.000 1.226 234 L HN 0.679 nan 8.230 nan 0.000 0.429 235 T N 2.980 117.835 114.554 0.502 0.000 2.907 235 T HA 0.435 4.784 4.350 -0.001 0.000 0.298 235 T C 1.248 176.026 174.700 0.131 0.000 1.017 235 T CA 0.277 62.611 62.100 0.391 0.000 1.118 235 T CB 1.216 70.277 68.868 0.322 0.000 0.948 235 T HN 0.773 nan 8.240 nan 0.000 0.531 236 A N 4.187 127.056 122.820 0.083 0.000 2.123 236 A HA 0.392 4.712 4.320 -0.001 0.000 0.214 236 A C 0.815 178.390 177.584 -0.015 0.000 1.152 236 A CA 0.808 52.855 52.037 0.017 0.000 0.728 236 A CB -0.209 18.799 19.000 0.013 0.000 0.814 236 A HN 1.032 nan 8.150 nan 0.000 0.464 237 V N -5.131 114.770 119.914 -0.021 0.000 2.962 237 V HA 0.955 5.074 4.120 -0.001 0.000 0.313 237 V C -0.525 175.506 176.094 -0.103 0.000 1.099 237 V CA -0.514 61.752 62.300 -0.057 0.000 0.971 237 V CB 1.130 32.926 31.823 -0.045 0.000 1.028 237 V HN 1.041 nan 8.190 nan 0.000 0.430 238 A N 1.711 124.470 122.820 -0.101 0.000 2.586 238 A HA 0.687 5.007 4.320 -0.001 0.000 0.290 238 A C 0.171 177.710 177.584 -0.075 0.000 1.086 238 A CA 0.247 52.220 52.037 -0.106 0.000 0.665 238 A CB 1.348 20.330 19.000 -0.029 0.000 1.279 238 A HN 0.867 nan 8.150 nan 0.000 0.423 239 D N 0.396 120.752 120.400 -0.072 0.000 2.123 239 D HA -0.085 4.554 4.640 -0.001 0.000 0.196 239 D C 0.008 176.291 176.300 -0.030 0.000 0.992 239 D CA 1.677 55.647 54.000 -0.051 0.000 0.833 239 D CB 0.157 40.921 40.800 -0.059 0.000 0.954 239 D HN 0.419 nan 8.370 nan 0.000 0.455 240 N N -0.005 118.690 118.700 -0.010 0.000 2.746 240 N HA 0.150 4.889 4.740 -0.001 0.000 0.250 240 N C -2.131 173.348 175.510 -0.052 0.000 1.146 240 N CA -1.013 52.029 53.050 -0.015 0.000 0.828 240 N CB 2.041 40.534 38.487 0.011 0.000 1.158 240 N HN 0.139 nan 8.380 nan 0.000 0.519 241 P HA -0.075 nan 4.420 nan 0.000 0.220 241 P C 1.427 178.638 177.300 -0.149 0.000 1.148 241 P CA 0.834 63.860 63.100 -0.124 0.000 0.803 241 P CB 0.309 31.957 31.700 -0.086 0.000 0.782 242 G N 0.316 109.055 108.800 -0.102 0.000 2.470 242 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.220 242 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.220 242 G C 1.380 176.206 174.900 -0.122 0.000 1.121 242 G CA 0.396 45.441 45.100 -0.093 0.000 0.766 242 G HN 0.250 nan 8.290 nan 0.000 0.553 243 N N 0.151 118.758 118.700 -0.155 0.000 2.398 243 N HA 0.112 4.851 4.740 -0.001 0.000 0.188 243 N C 0.671 175.880 175.510 -0.500 0.000 1.122 243 N CA -0.153 52.795 53.050 -0.170 0.000 0.866 243 N CB 0.311 38.807 38.487 0.015 0.000 0.970 243 N HN 0.294 nan 8.380 nan 0.000 0.462 244 I N 1.719 121.851 120.570 -0.731 0.000 2.741 244 I HA -0.082 4.088 4.170 -0.001 0.000 0.288 244 I C 0.778 176.549 176.117 -0.576 0.000 1.192 244 I CA 0.471 61.060 61.300 -1.185 0.000 1.426 244 I CB 0.226 37.835 38.000 -0.651 0.000 1.367 244 I HN 0.064 nan 8.210 nan 0.000 0.563 245 T N 4.034 118.344 114.554 -0.407 0.000 2.901 245 T HA 0.591 4.941 4.350 -0.001 0.000 0.293 245 T C -0.286 174.565 174.700 0.252 0.000 1.084 245 T CA -1.091 61.036 62.100 0.045 0.000 1.008 245 T CB 1.218 70.185 68.868 0.165 0.000 1.170 245 T HN 0.284 nan 8.240 nan 0.000 0.509 246 L N 1.897 123.242 121.223 0.204 0.000 2.490 246 L HA 0.406 4.746 4.340 -0.001 0.000 0.274 246 L C 0.352 177.397 176.870 0.292 0.000 1.201 246 L CA 0.047 55.028 54.840 0.236 0.000 0.869 246 L CB 0.596 42.740 42.059 0.142 0.000 1.123 246 L HN 0.736 nan 8.230 nan 0.000 0.484 247 S N 3.307 119.195 115.700 0.312 0.000 2.538 247 S HA 0.502 4.972 4.470 -0.001 0.000 0.288 247 S C -2.504 172.160 174.600 0.107 0.000 1.108 247 S CA -1.067 57.275 58.200 0.236 0.000 0.971 247 S CB 2.227 65.590 63.200 0.271 0.000 1.041 247 S HN 0.395 nan 8.310 nan 0.000 0.483 248 P HA 0.409 nan 4.420 nan 0.000 0.275 248 P C -1.209 176.069 177.300 -0.037 0.000 1.228 248 P CA -0.604 62.500 63.100 0.007 0.000 0.786 248 P CB 0.487 32.172 31.700 -0.025 0.000 0.927 249 L N 1.211 122.417 121.223 -0.028 0.000 2.354 249 L HA 0.898 5.237 4.340 -0.001 0.000 0.264 249 L C -1.224 175.614 176.870 -0.052 0.000 1.008 249 L CA -1.090 53.735 54.840 -0.025 0.000 0.819 249 L CB 1.747 43.787 42.059 -0.033 0.000 1.339 249 L HN 0.186 nan 8.230 nan 0.000 0.420 250 L N 1.255 122.441 121.223 -0.062 0.000 2.505 250 L HA 0.999 5.339 4.340 -0.001 0.000 0.266 250 L C -0.345 176.360 176.870 -0.275 0.000 0.954 250 L CA 0.473 55.203 54.840 -0.184 0.000 0.852 250 L CB 1.736 43.717 42.059 -0.130 0.000 1.282 250 L HN 1.076 nan 8.230 nan 0.000 0.403 251 G N 4.089 112.445 108.800 -0.741 0.000 2.663 251 G HA2 0.714 4.673 3.960 -0.001 0.000 0.299 251 G HA3 0.714 4.673 3.960 -0.001 0.000 0.299 251 G C -1.817 172.521 174.900 -0.936 0.000 1.372 251 G CA -0.599 44.035 45.100 -0.777 0.000 0.781 251 G HN 0.572 nan 8.290 nan 0.000 0.491 252 I N 0.297 120.645 120.570 -0.371 0.000 2.569 252 I HA 0.397 4.567 4.170 -0.001 0.000 0.290 252 I C -0.449 175.840 176.117 0.286 0.000 1.088 252 I CA -0.843 60.419 61.300 -0.064 0.000 1.047 252 I CB 2.389 40.343 38.000 -0.076 0.000 1.237 252 I HN 0.750 nan 8.210 nan 0.000 0.421 253 Q N 3.310 123.336 119.800 0.376 0.000 2.297 253 Q HA 0.559 4.898 4.340 -0.001 0.000 0.268 253 Q C -1.178 174.894 176.000 0.120 0.000 1.045 253 Q CA -0.917 55.088 55.803 0.336 0.000 0.861 253 Q CB 1.756 30.677 28.738 0.305 0.000 1.344 253 Q HN 0.530 nan 8.270 nan 0.000 0.452 254 H N 0.483 119.641 119.070 0.147 0.000 2.707 254 H HA 0.148 4.704 4.556 -0.001 0.000 0.359 254 H C 0.337 175.709 175.328 0.074 0.000 1.113 254 H CA -0.020 56.082 56.048 0.089 0.000 1.422 254 H CB 1.116 30.916 29.762 0.064 0.000 1.443 254 H HN 0.573 nan 8.280 nan 0.000 0.591 255 K N 2.039 122.535 120.400 0.160 0.000 2.262 255 K HA 0.036 4.356 4.320 -0.001 0.000 0.200 255 K C 2.019 178.670 176.600 0.085 0.000 1.058 255 K CA 0.292 56.637 56.287 0.097 0.000 0.974 255 K CB 0.247 32.786 32.500 0.066 0.000 0.910 255 K HN 0.440 nan 8.250 nan 0.000 0.484 256 R N 1.154 121.709 120.500 0.092 0.000 2.093 256 R HA 0.080 4.420 4.340 -0.001 0.000 0.224 256 R C 0.500 176.833 176.300 0.055 0.000 1.101 256 R CA 0.631 56.770 56.100 0.064 0.000 0.979 256 R CB -0.007 30.329 30.300 0.061 0.000 0.877 256 R HN 0.047 nan 8.270 nan 0.000 0.441 257 A N 0.355 123.211 122.820 0.061 0.000 2.511 257 A HA 0.062 4.382 4.320 -0.001 0.000 0.242 257 A C 1.152 178.758 177.584 0.037 0.000 1.069 257 A CA 0.473 52.531 52.037 0.034 0.000 0.763 257 A CB 0.493 19.498 19.000 0.009 0.000 1.001 257 A HN 0.559 nan 8.150 nan 0.000 0.498 258 S N 1.620 117.339 115.700 0.031 0.000 2.402 258 S HA -0.111 4.358 4.470 -0.001 0.000 0.229 258 S C 0.697 175.316 174.600 0.032 0.000 1.021 258 S CA 1.360 59.582 58.200 0.036 0.000 0.974 258 S CB -0.156 63.069 63.200 0.042 0.000 0.800 258 S HN 0.746 nan 8.310 nan 0.000 0.484 259 Q N 2.286 122.091 119.800 0.009 0.000 2.965 259 Q HA 0.392 4.731 4.340 -0.001 0.000 0.288 259 Q C -2.807 173.141 176.000 -0.087 0.000 0.974 259 Q CA -2.093 53.680 55.803 -0.050 0.000 0.849 259 Q CB 1.729 30.436 28.738 -0.051 0.000 1.280 259 Q HN 0.436 nan 8.270 nan 0.000 0.441 260 P HA 0.057 nan 4.420 nan 0.000 0.275 260 P C -0.193 177.150 177.300 0.070 0.000 1.228 260 P CA -0.071 63.060 63.100 0.052 0.000 0.786 260 P CB 1.256 33.042 31.700 0.143 0.000 0.927 261 T N 2.622 117.202 114.554 0.044 0.000 2.849 261 T HA 0.579 4.929 4.350 -0.001 0.000 0.284 261 T C 0.064 174.927 174.700 0.273 0.000 1.004 261 T CA 0.268 62.377 62.100 0.015 0.000 1.021 261 T CB -0.045 68.781 68.868 -0.071 0.000 1.013 261 T HN 0.477 nan 8.240 nan 0.000 0.527 262 F N -2.063 117.972 119.950 0.141 0.000 2.741 262 F HA 0.789 5.316 4.527 -0.000 0.000 0.313 262 F C -0.434 175.469 175.800 0.172 0.000 1.153 262 F CA -1.355 56.761 58.000 0.195 0.000 0.931 262 F CB 1.031 40.160 39.000 0.216 0.000 1.335 262 F HN 0.804 nan 8.300 nan 0.000 0.460 263 G N 0.309 109.365 108.800 0.426 0.000 2.660 263 G HA2 0.756 4.716 3.960 -0.001 0.000 0.294 263 G HA3 0.756 4.716 3.960 -0.001 0.000 0.294 263 G C -2.193 172.968 174.900 0.435 0.000 1.369 263 G CA -0.892 44.376 45.100 0.280 0.000 0.912 263 G HN 1.292 nan 8.290 nan 0.000 0.479 264 F N -1.468 118.639 119.950 0.262 0.000 2.668 264 F HA 0.813 5.340 4.527 -0.000 0.000 0.309 264 F C -0.628 175.242 175.800 0.117 0.000 1.117 264 F CA -1.193 56.876 58.000 0.115 0.000 0.951 264 F CB 1.533 40.630 39.000 0.161 0.000 1.323 264 F HN 0.446 nan 8.300 nan 0.000 0.451 265 T N 2.117 116.809 114.554 0.230 0.000 2.824 265 T HA 0.618 4.967 4.350 -0.001 0.000 0.280 265 T C -0.913 173.841 174.700 0.091 0.000 0.995 265 T CA -0.623 61.534 62.100 0.096 0.000 1.009 265 T CB 1.705 70.581 68.868 0.013 0.000 0.955 265 T HN 0.565 nan 8.240 nan 0.000 0.452 266 V N 3.573 123.434 119.914 -0.088 0.000 2.347 266 V HA 0.254 4.374 4.120 -0.001 0.000 0.280 266 V C -0.101 175.618 176.094 -0.626 0.000 1.021 266 V CA -0.885 61.154 62.300 -0.435 0.000 0.847 266 V CB 0.674 31.941 31.823 -0.926 0.000 0.990 266 V HN 0.943 nan 8.190 nan 0.000 0.444 267 H N 4.755 123.537 119.070 -0.481 0.000 2.911 267 H HA 0.276 4.831 4.556 -0.001 0.000 0.273 267 H C -0.571 174.526 175.328 -0.385 0.000 1.157 267 H CA -0.547 55.285 56.048 -0.360 0.000 1.402 267 H CB 0.215 29.874 29.762 -0.172 0.000 1.463 267 H HN 0.669 nan 8.280 nan 0.000 0.475 268 W N 4.784 125.881 121.300 -0.338 0.000 2.322 268 W HA 0.032 4.692 4.660 -0.001 0.000 0.328 268 W C 0.756 177.022 176.519 -0.422 0.000 1.395 268 W CA -0.652 56.441 57.345 -0.421 0.000 1.267 268 W CB 0.395 29.412 29.460 -0.738 0.000 1.259 268 W HN 0.666 nan 8.180 nan 0.000 0.560 269 N N 2.014 120.802 118.700 0.146 0.000 2.398 269 N HA 0.021 4.760 4.740 -0.001 0.000 0.188 269 N C 0.498 176.144 175.510 0.226 0.000 1.122 269 N CA 0.377 53.562 53.050 0.225 0.000 0.866 269 N CB -0.111 38.563 38.487 0.312 0.000 0.970 269 N HN 0.469 nan 8.380 nan 0.000 0.462 270 F N -2.834 117.197 119.950 0.134 0.000 2.781 270 F HA 0.550 5.076 4.527 -0.001 0.000 0.322 270 F C 0.303 176.120 175.800 0.029 0.000 1.108 270 F CA -0.822 57.221 58.000 0.071 0.000 1.179 270 F CB -0.036 38.999 39.000 0.060 0.000 1.072 270 F HN -0.223 nan 8.300 nan 0.000 0.545 271 S N -0.009 115.463 115.700 -0.379 0.000 2.579 271 S HA 0.373 4.843 4.470 -0.001 0.000 0.272 271 S C 0.320 174.793 174.600 -0.212 0.000 1.141 271 S CA -0.460 57.558 58.200 -0.305 0.000 0.843 271 S CB 1.444 64.325 63.200 -0.533 0.000 1.122 271 S HN 0.131 nan 8.310 nan 0.000 0.468 272 E N 1.258 121.371 120.200 -0.144 0.000 2.502 272 E HA 0.086 4.436 4.350 -0.001 0.000 0.194 272 E C 0.853 177.390 176.600 -0.106 0.000 1.062 272 E CA 0.213 56.542 56.400 -0.117 0.000 0.867 272 E CB 0.002 29.654 29.700 -0.080 0.000 0.888 272 E HN 0.619 nan 8.360 nan 0.000 0.510 273 S N -0.184 115.458 115.700 -0.096 0.000 2.645 273 S HA 0.453 4.923 4.470 -0.001 0.000 0.266 273 S C 0.336 174.997 174.600 0.100 0.000 1.258 273 S CA -0.486 57.705 58.200 -0.016 0.000 0.990 273 S CB 1.801 64.970 63.200 -0.052 0.000 0.967 273 S HN -0.125 nan 8.310 nan 0.000 0.556 274 T N 1.145 115.765 114.554 0.110 0.000 2.912 274 T HA 0.597 4.947 4.350 -0.001 0.000 0.299 274 T C -0.966 173.795 174.700 0.102 0.000 1.052 274 T CA -0.561 61.559 62.100 0.034 0.000 0.996 274 T CB 1.859 70.702 68.868 -0.041 0.000 1.070 274 T HN 0.725 nan 8.240 nan 0.000 0.465 275 T N 2.156 116.736 114.554 0.044 0.000 2.856 275 T HA 0.691 5.040 4.350 -0.001 0.000 0.283 275 T C -0.155 174.495 174.700 -0.082 0.000 1.008 275 T CA -0.724 61.382 62.100 0.011 0.000 0.997 275 T CB 1.348 70.257 68.868 0.068 0.000 0.992 275 T HN 0.621 nan 8.240 nan 0.000 0.454 276 V N 0.396 120.238 119.914 -0.119 0.000 2.628 276 V HA 0.854 4.973 4.120 -0.001 0.000 0.306 276 V C -1.301 174.643 176.094 -0.249 0.000 1.045 276 V CA -1.025 61.207 62.300 -0.113 0.000 0.905 276 V CB 1.054 32.841 31.823 -0.059 0.000 0.997 276 V HN 0.716 nan 8.190 nan 0.000 0.436 277 F N 2.140 121.882 119.950 -0.347 0.000 2.495 277 F HA 0.843 5.369 4.527 -0.001 0.000 0.327 277 F C 0.613 176.228 175.800 -0.307 0.000 1.103 277 F CA -0.196 57.605 58.000 -0.332 0.000 0.949 277 F CB 2.503 41.053 39.000 -0.751 0.000 1.142 277 F HN 0.876 nan 8.300 nan 0.000 0.457 278 T N -0.520 114.020 114.554 -0.022 0.000 2.903 278 T HA 0.964 5.313 4.350 -0.001 0.000 0.299 278 T C -0.422 174.087 174.700 -0.319 0.000 1.093 278 T CA -0.688 61.290 62.100 -0.203 0.000 1.002 278 T CB 1.987 70.766 68.868 -0.149 0.000 1.127 278 T HN 1.075 nan 8.240 nan 0.000 0.488 279 G N 0.191 108.514 108.800 -0.794 0.000 2.341 279 G HA2 0.521 4.481 3.960 -0.001 0.000 0.299 279 G HA3 0.521 4.481 3.960 -0.001 0.000 0.299 279 G C -2.199 172.210 174.900 -0.819 0.000 1.274 279 G CA -0.769 43.961 45.100 -0.617 0.000 0.853 279 G HN 0.905 nan 8.290 nan 0.000 0.493 280 Q N -1.247 118.351 119.800 -0.335 0.000 2.359 280 Q HA 0.536 4.876 4.340 -0.001 0.000 0.274 280 Q C -1.217 174.693 176.000 -0.150 0.000 1.074 280 Q CA -0.745 54.885 55.803 -0.290 0.000 0.810 280 Q CB 2.527 30.953 28.738 -0.521 0.000 1.342 280 Q HN 0.841 nan 8.270 nan 0.000 0.427 281 c N 4.772 123.327 118.600 -0.075 0.000 2.325 281 c HA 0.656 5.226 4.570 -0.001 0.000 0.347 281 c C -1.054 172.889 174.090 -0.246 0.000 1.263 281 c CA -0.330 55.968 56.329 -0.053 0.000 1.806 281 c CB -1.092 41.427 42.510 0.016 0.000 2.405 281 c HN 0.691 nan 8.230 nan 0.000 0.537 282 F N 5.464 125.502 119.950 0.147 0.000 2.492 282 F HA 0.683 5.210 4.527 -0.001 0.000 0.327 282 F C 0.360 176.230 175.800 0.116 0.000 1.079 282 F CA -0.827 57.242 58.000 0.115 0.000 0.967 282 F CB 1.205 40.266 39.000 0.102 0.000 1.169 282 F HN 0.335 nan 8.300 nan 0.000 0.472 283 I N 2.572 123.319 120.570 0.295 0.000 2.389 283 I HA 0.248 4.418 4.170 -0.001 0.000 0.288 283 I C -0.603 175.609 176.117 0.159 0.000 0.999 283 I CA -0.867 60.548 61.300 0.191 0.000 1.129 283 I CB 1.351 39.432 38.000 0.135 0.000 1.288 283 I HN 0.556 nan 8.210 nan 0.000 0.444 284 D N 5.104 125.579 120.400 0.124 0.000 2.478 284 D HA 0.196 4.836 4.640 -0.001 0.000 0.269 284 D C 0.946 177.284 176.300 0.064 0.000 1.232 284 D CA -0.438 53.612 54.000 0.083 0.000 1.059 284 D CB 0.697 41.537 40.800 0.067 0.000 1.104 284 D HN 0.317 nan 8.370 nan 0.000 0.566 285 R N -1.079 119.448 120.500 0.046 0.000 2.152 285 R HA -0.029 4.311 4.340 -0.001 0.000 0.232 285 R C 1.170 177.490 176.300 0.034 0.000 1.117 285 R CA 1.326 57.448 56.100 0.037 0.000 0.981 285 R CB -0.432 29.884 30.300 0.027 0.000 0.870 285 R HN 0.528 nan 8.270 nan 0.000 0.451 286 N N -1.055 117.666 118.700 0.036 0.000 2.336 286 N HA 0.088 4.828 4.740 -0.001 0.000 0.189 286 N C 0.591 176.120 175.510 0.033 0.000 1.113 286 N CA 0.464 53.532 53.050 0.030 0.000 0.858 286 N CB 1.192 39.696 38.487 0.028 0.000 0.970 286 N HN 0.286 nan 8.380 nan 0.000 0.471 287 G N 1.162 109.988 108.800 0.044 0.000 2.157 287 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.248 287 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.248 287 G C 0.080 175.014 174.900 0.055 0.000 0.979 287 G CA -0.207 44.921 45.100 0.046 0.000 0.650 287 G HN 0.352 nan 8.290 nan 0.000 0.529 288 K N 1.142 121.581 120.400 0.065 0.000 2.322 288 K HA 0.401 4.721 4.320 -0.001 0.000 0.283 288 K C 0.220 176.897 176.600 0.129 0.000 1.042 288 K CA -0.146 56.188 56.287 0.079 0.000 0.958 288 K CB 0.264 32.809 32.500 0.074 0.000 0.984 288 K HN 0.440 nan 8.250 nan 0.000 0.473 289 E N 1.987 122.281 120.200 0.156 0.000 2.266 289 E HA 0.287 4.636 4.350 -0.001 0.000 0.277 289 E C -1.290 175.511 176.600 0.334 0.000 1.018 289 E CA -0.730 55.821 56.400 0.253 0.000 0.840 289 E CB 2.210 32.093 29.700 0.304 0.000 1.082 289 E HN 0.232 nan 8.360 nan 0.000 0.395 290 V N 4.496 124.626 119.914 0.359 0.000 2.686 290 V HA 0.354 4.474 4.120 -0.001 0.000 0.306 290 V C -1.503 174.803 176.094 0.353 0.000 1.065 290 V CA -0.715 61.814 62.300 0.381 0.000 0.894 290 V CB 1.287 33.306 31.823 0.326 0.000 1.004 290 V HN 0.545 nan 8.190 nan 0.000 0.424 291 L N 7.256 128.659 121.223 0.300 0.000 2.260 291 L HA 0.574 4.914 4.340 -0.001 0.000 0.289 291 L C -0.014 177.118 176.870 0.437 0.000 1.057 291 L CA -0.587 54.413 54.840 0.267 0.000 0.811 291 L CB 0.957 43.003 42.059 -0.022 0.000 1.184 291 L HN 0.439 nan 8.230 nan 0.000 0.429 292 K N 3.367 124.017 120.400 0.416 0.000 2.253 292 K HA 0.416 4.736 4.320 -0.001 0.000 0.277 292 K C 0.081 176.882 176.600 0.334 0.000 1.053 292 K CA -0.207 56.317 56.287 0.395 0.000 0.892 292 K CB 1.672 34.422 32.500 0.417 0.000 1.102 292 K HN 0.701 nan 8.250 nan 0.000 0.469 293 T N -0.098 114.704 114.554 0.412 0.000 2.906 293 T HA 0.685 5.035 4.350 -0.001 0.000 0.295 293 T C -0.078 174.829 174.700 0.345 0.000 1.075 293 T CA -0.987 61.344 62.100 0.384 0.000 1.005 293 T CB 1.496 70.752 68.868 0.647 0.000 1.136 293 T HN 0.197 nan 8.240 nan 0.000 0.498 294 M N 2.264 121.990 119.600 0.210 0.000 2.602 294 M HA 0.593 5.072 4.480 -0.001 0.000 0.312 294 M C -1.032 175.311 176.300 0.071 0.000 1.181 294 M CA -0.775 54.568 55.300 0.072 0.000 0.910 294 M CB 2.220 34.804 32.600 -0.028 0.000 1.723 294 M HN 0.940 nan 8.290 nan 0.000 0.459 295 W N 1.894 123.121 121.300 -0.122 0.000 3.031 295 W HA 0.788 5.448 4.660 -0.000 0.000 0.337 295 W C -2.545 173.830 176.519 -0.241 0.000 1.187 295 W CA -0.947 56.183 57.345 -0.359 0.000 1.166 295 W CB 1.002 29.955 29.460 -0.846 0.000 1.437 295 W HN 0.513 nan 8.180 nan 0.000 0.551 296 L N 3.190 124.500 121.223 0.144 0.000 2.362 296 L HA 0.563 4.902 4.340 -0.001 0.000 0.275 296 L C -0.665 176.335 176.870 0.216 0.000 0.998 296 L CA -1.051 53.882 54.840 0.155 0.000 0.820 296 L CB 2.327 44.403 42.059 0.027 0.000 1.270 296 L HN 0.454 nan 8.230 nan 0.000 0.415 297 L N 3.765 125.159 121.223 0.284 0.000 2.316 297 L HA 0.551 4.890 4.340 -0.001 0.000 0.280 297 L C -0.500 176.419 176.870 0.081 0.000 1.006 297 L CA -0.693 54.236 54.840 0.148 0.000 0.836 297 L CB 1.174 43.300 42.059 0.112 0.000 1.221 297 L HN 0.580 nan 8.230 nan 0.000 0.418 298 R N 3.442 123.969 120.500 0.045 0.000 2.202 298 R HA 0.411 4.751 4.340 -0.001 0.000 0.334 298 R C -0.784 175.509 176.300 -0.011 0.000 1.036 298 R CA -0.047 56.060 56.100 0.011 0.000 0.878 298 R CB 1.171 31.474 30.300 0.004 0.000 1.067 298 R HN 0.640 nan 8.270 nan 0.000 0.457 299 S N 1.797 117.476 115.700 -0.036 0.000 2.632 299 S HA 0.255 4.724 4.470 -0.001 0.000 0.271 299 S C -0.558 174.004 174.600 -0.064 0.000 1.260 299 S CA -0.558 57.605 58.200 -0.062 0.000 1.010 299 S CB 1.339 64.489 63.200 -0.083 0.000 0.965 299 S HN 0.657 nan 8.310 nan 0.000 0.534 300 S N 1.895 117.551 115.700 -0.072 0.000 2.474 300 S HA 0.463 4.932 4.470 -0.001 0.000 0.276 300 S C -0.191 174.352 174.600 -0.095 0.000 1.227 300 S CA -0.769 57.388 58.200 -0.070 0.000 1.050 300 S CB -0.550 62.609 63.200 -0.068 0.000 0.939 300 S HN 0.572 nan 8.310 nan 0.000 0.490 301 V N 3.768 123.629 119.914 -0.088 0.000 3.096 301 V HA 0.632 4.752 4.120 -0.001 0.000 0.319 301 V C 0.801 176.828 176.094 -0.112 0.000 1.103 301 V CA -0.902 61.318 62.300 -0.133 0.000 1.016 301 V CB 1.412 33.178 31.823 -0.096 0.000 1.090 301 V HN 0.724 nan 8.190 nan 0.000 0.449 302 N N 1.497 120.070 118.700 -0.211 0.000 2.216 302 N HA 0.039 4.778 4.740 -0.001 0.000 0.183 302 N C 0.074 175.597 175.510 0.022 0.000 1.017 302 N CA 1.675 54.649 53.050 -0.128 0.000 0.861 302 N CB -0.365 37.983 38.487 -0.233 0.000 0.986 302 N HN 1.071 nan 8.380 nan 0.000 0.428 303 D N -2.455 118.036 120.400 0.152 0.000 2.665 303 D HA 0.145 4.785 4.640 -0.001 0.000 0.287 303 D C 0.447 176.869 176.300 0.202 0.000 1.266 303 D CA -0.714 53.390 54.000 0.172 0.000 0.830 303 D CB 0.475 41.381 40.800 0.177 0.000 1.356 303 D HN -0.132 nan 8.370 nan 0.000 0.437 304 I N 0.359 121.004 120.570 0.126 0.000 2.567 304 I HA -0.199 3.970 4.170 -0.001 0.000 0.257 304 I C 1.712 177.894 176.117 0.108 0.000 1.184 304 I CA 1.697 63.057 61.300 0.100 0.000 1.451 304 I CB -0.013 38.026 38.000 0.064 0.000 1.089 304 I HN 0.535 nan 8.210 nan 0.000 0.441 305 S N -0.525 115.225 115.700 0.083 0.000 2.507 305 S HA -0.151 4.318 4.470 -0.001 0.000 0.235 305 S C 1.408 175.990 174.600 -0.029 0.000 0.988 305 S CA 0.657 58.850 58.200 -0.012 0.000 0.944 305 S CB -0.555 62.563 63.200 -0.137 0.000 0.762 305 S HN 0.595 nan 8.310 nan 0.000 0.526 306 Y N 1.065 121.428 120.300 0.106 0.000 2.458 306 Y HA 0.314 4.864 4.550 -0.000 0.000 0.256 306 Y C 1.794 177.600 175.900 -0.156 0.000 1.159 306 Y CA -0.401 57.697 58.100 -0.002 0.000 1.261 306 Y CB -0.224 38.196 38.460 -0.066 0.000 1.119 306 Y HN 0.311 nan 8.280 nan 0.000 0.524 307 D N 0.717 121.185 120.400 0.114 0.000 2.182 307 D HA -0.224 4.416 4.640 -0.001 0.000 0.201 307 D C 2.056 178.358 176.300 0.002 0.000 0.986 307 D CA 1.697 55.727 54.000 0.049 0.000 0.847 307 D CB -0.209 40.643 40.800 0.088 0.000 0.942 307 D HN 0.502 nan 8.370 nan 0.000 0.467 308 W N 1.956 123.279 121.300 0.037 0.000 2.364 308 W HA -0.173 4.487 4.660 -0.000 0.000 0.281 308 W C 1.018 177.557 176.519 0.033 0.000 1.219 308 W CA 1.166 58.525 57.345 0.023 0.000 1.220 308 W CB -0.787 28.676 29.460 0.005 0.000 1.127 308 W HN 0.175 nan 8.180 nan 0.000 0.556 309 K N 0.403 120.210 120.400 -0.989 0.000 2.397 309 K HA 0.501 4.821 4.320 -0.001 0.000 0.202 309 K C 1.485 177.840 176.600 -0.410 0.000 1.022 309 K CA 0.587 56.313 56.287 -0.934 0.000 1.141 309 K CB 0.105 31.675 32.500 -1.550 0.000 0.857 309 K HN -0.029 nan 8.250 nan 0.000 0.514 310 A N 0.856 123.529 122.820 -0.246 0.000 2.238 310 A HA 0.130 4.449 4.320 -0.001 0.000 0.210 310 A C 0.185 177.725 177.584 -0.073 0.000 1.179 310 A CA 0.165 52.118 52.037 -0.140 0.000 0.827 310 A CB 0.209 19.151 19.000 -0.096 0.000 0.856 310 A HN 0.243 nan 8.150 nan 0.000 0.488 311 T N 1.116 115.640 114.554 -0.050 0.000 2.833 311 T HA 0.556 4.905 4.350 -0.001 0.000 0.297 311 T C -0.429 174.278 174.700 0.011 0.000 1.015 311 T CA -0.264 61.833 62.100 -0.005 0.000 0.963 311 T CB 1.073 69.942 68.868 0.002 0.000 0.955 311 T HN 0.189 nan 8.240 nan 0.000 0.449 312 L N 2.898 124.157 121.223 0.060 0.000 2.399 312 L HA 0.764 5.104 4.340 -0.001 0.000 0.266 312 L C 0.038 176.935 176.870 0.045 0.000 1.114 312 L CA -0.851 54.045 54.840 0.093 0.000 0.804 312 L CB 1.330 43.522 42.059 0.221 0.000 1.146 312 L HN 0.322 nan 8.230 nan 0.000 0.451 313 V N 1.088 120.887 119.914 -0.191 0.000 2.914 313 V HA 0.997 5.116 4.120 -0.001 0.000 0.314 313 V C -0.168 175.263 176.094 -1.106 0.000 1.084 313 V CA 0.161 62.138 62.300 -0.539 0.000 0.963 313 V CB 1.940 33.584 31.823 -0.298 0.000 1.025 313 V HN 0.884 nan 8.190 nan 0.000 0.432 314 G N 3.250 110.978 108.800 -1.787 0.000 2.489 314 G HA2 0.545 4.505 3.960 -0.001 0.000 0.305 314 G HA3 0.545 4.505 3.960 -0.001 0.000 0.305 314 G C -1.849 172.349 174.900 -1.170 0.000 1.311 314 G CA -0.046 44.135 45.100 -1.532 0.000 0.813 314 G HN 1.479 nan 8.290 nan 0.000 0.480 315 Y N -0.889 119.117 120.300 -0.491 0.000 2.602 315 Y HA 0.855 5.405 4.550 -0.000 0.000 0.342 315 Y C -0.640 175.480 175.900 0.367 0.000 1.029 315 Y CA -1.472 56.598 58.100 -0.051 0.000 1.080 315 Y CB 1.796 40.253 38.460 -0.004 0.000 1.284 315 Y HN 0.598 nan 8.280 nan 0.000 0.485 316 N N 1.022 120.051 118.700 0.547 0.000 2.446 316 N HA 0.309 5.048 4.740 -0.001 0.000 0.272 316 N C -2.218 173.544 175.510 0.421 0.000 1.127 316 N CA -1.048 52.221 53.050 0.366 0.000 0.896 316 N CB 1.431 40.125 38.487 0.345 0.000 1.658 316 N HN 0.580 nan 8.380 nan 0.000 0.483 317 N N 1.530 120.389 118.700 0.264 0.000 2.408 317 N HA 0.430 5.170 4.740 -0.001 0.000 0.280 317 N C -1.468 174.131 175.510 0.149 0.000 1.002 317 N CA -0.100 53.129 53.050 0.298 0.000 0.907 317 N CB 1.114 39.772 38.487 0.284 0.000 1.161 317 N HN 0.305 nan 8.380 nan 0.000 0.488 318 F N 0.297 120.395 119.950 0.247 0.000 2.480 318 F HA 0.473 4.999 4.527 -0.001 0.000 0.329 318 F C 1.092 177.107 175.800 0.358 0.000 1.091 318 F CA -0.582 57.569 58.000 0.251 0.000 0.972 318 F CB 1.762 40.836 39.000 0.125 0.000 1.150 318 F HN 0.265 nan 8.300 nan 0.000 0.467 319 T N -0.605 114.291 114.554 0.571 0.000 2.916 319 T HA 0.598 4.948 4.350 -0.001 0.000 0.292 319 T C -0.376 174.546 174.700 0.370 0.000 1.064 319 T CA -1.314 61.074 62.100 0.480 0.000 1.011 319 T CB 1.554 70.571 68.868 0.248 0.000 1.152 319 T HN 0.486 nan 8.240 nan 0.000 0.510 320 R N 0.620 121.114 120.500 -0.010 0.000 2.543 320 R HA 0.302 4.642 4.340 -0.001 0.000 0.277 320 R C -0.550 175.627 176.300 -0.204 0.000 1.074 320 R CA -0.898 54.934 56.100 -0.447 0.000 1.076 320 R CB 0.279 30.213 30.300 -0.610 0.000 0.993 320 R HN 0.341 nan 8.270 nan 0.000 0.459 321 L N 3.425 124.511 121.223 -0.227 0.000 2.385 321 L HA -0.009 4.331 4.340 -0.001 0.000 0.281 321 L C 0.624 177.413 176.870 -0.135 0.000 1.106 321 L CA 0.995 55.759 54.840 -0.125 0.000 0.856 321 L CB -0.348 41.649 42.059 -0.103 0.000 1.186 321 L HN 0.995 nan 8.230 nan 0.000 0.453 322 S N 0.000 115.646 115.700 -0.091 0.000 2.498 322 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 322 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 322 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517