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 1kgj_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESKCPLMVKV LDAVRGSPAV DVAVKVFKKT ADGSWEPFAS GKTAESGELH DATA SEQUENCE GLTTDEKFTE GVYRVELDTK SYWKALGISP FHEYAEVVFT ANDSGHRHYT DATA SEQUENCE IAALLSPYSY STTAVVSNPQ N 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.559 176.600 -0.069 0.000 1.382 207 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 207 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 208 S N 2.199 117.857 115.700 -0.070 0.000 2.700 208 S HA 0.045 4.515 4.470 -0.000 0.000 0.321 208 S C 0.812 175.253 174.600 -0.266 0.000 1.161 208 S CA -0.036 58.043 58.200 -0.201 0.000 1.078 208 S CB 0.023 63.077 63.200 -0.243 0.000 1.302 208 S HN 0.336 nan 8.310 nan 0.000 0.540 209 K N 1.069 121.345 120.400 -0.207 0.000 2.001 209 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 209 K C 1.097 177.594 176.600 -0.172 0.000 1.048 209 K CA 0.829 57.028 56.287 -0.146 0.000 0.932 209 K CB -0.283 32.134 32.500 -0.138 0.000 0.715 209 K HN 0.730 nan 8.250 nan 0.000 0.437 210 C N 0.115 119.275 119.300 -0.234 0.000 2.370 210 C HA 0.419 4.879 4.460 -0.000 0.000 0.354 210 C C -1.939 172.843 174.990 -0.348 0.000 1.218 210 C CA -2.074 56.825 59.018 -0.198 0.000 2.154 210 C CB 1.460 29.114 27.740 -0.143 0.000 2.391 210 C HN 0.123 nan 8.230 nan 0.000 0.540 211 P HA 0.111 nan 4.420 nan 0.000 0.231 211 P C -0.087 177.039 177.300 -0.290 0.000 1.168 211 P CA 0.524 63.574 63.100 -0.083 0.000 0.779 211 P CB 0.099 31.858 31.700 0.098 0.000 0.844 212 L N -0.064 120.910 121.223 -0.415 0.000 2.349 212 L HA 0.600 4.940 4.340 -0.000 0.000 0.278 212 L C -0.952 175.824 176.870 -0.156 0.000 0.996 212 L CA -0.597 54.046 54.840 -0.329 0.000 0.825 212 L CB 1.287 43.071 42.059 -0.458 0.000 1.243 212 L HN -0.182 nan 8.230 nan 0.000 0.412 213 M N 5.497 125.039 119.600 -0.096 0.000 2.324 213 M HA 0.519 4.999 4.480 -0.000 0.000 0.288 213 M C -2.001 174.266 176.300 -0.055 0.000 1.097 213 M CA -0.572 54.696 55.300 -0.054 0.000 0.928 213 M CB 2.091 34.668 32.600 -0.038 0.000 1.648 213 M HN 0.323 nan 8.290 nan 0.000 0.460 214 V N 4.731 124.609 119.914 -0.061 0.000 2.384 214 V HA 0.460 4.580 4.120 -0.000 0.000 0.287 214 V C -0.523 175.519 176.094 -0.085 0.000 1.020 214 V CA -0.682 61.575 62.300 -0.071 0.000 0.850 214 V CB 1.836 33.615 31.823 -0.072 0.000 0.987 214 V HN 0.800 nan 8.190 nan 0.000 0.436 215 K N 4.236 124.590 120.400 -0.077 0.000 2.307 215 K HA 0.759 5.079 4.320 -0.000 0.000 0.263 215 K C -1.387 175.158 176.600 -0.091 0.000 0.973 215 K CA -0.383 55.856 56.287 -0.080 0.000 0.846 215 K CB 1.750 34.215 32.500 -0.058 0.000 1.100 215 K HN 0.482 nan 8.250 nan 0.000 0.438 216 V N 5.699 125.543 119.914 -0.116 0.000 2.680 216 V HA 0.550 4.670 4.120 -0.000 0.000 0.309 216 V C -0.458 175.553 176.094 -0.139 0.000 1.052 216 V CA -0.889 61.323 62.300 -0.147 0.000 0.908 216 V CB 1.619 33.311 31.823 -0.219 0.000 1.001 216 V HN 0.724 nan 8.190 nan 0.000 0.431 217 L N 2.077 123.225 121.223 -0.125 0.000 2.303 217 L HA 0.694 5.034 4.340 -0.000 0.000 0.256 217 L C -1.190 175.632 176.870 -0.080 0.000 1.034 217 L CA -0.697 54.094 54.840 -0.082 0.000 0.832 217 L CB 2.389 44.433 42.059 -0.024 0.000 1.403 217 L HN 0.532 nan 8.230 nan 0.000 0.419 218 D N 0.032 120.428 120.400 -0.006 0.000 2.492 218 D HA 0.443 5.083 4.640 -0.000 0.000 0.248 218 D C 0.177 176.581 176.300 0.173 0.000 1.101 218 D CA -0.330 53.731 54.000 0.101 0.000 0.840 218 D CB 2.427 43.297 40.800 0.117 0.000 1.209 218 D HN 0.606 nan 8.370 nan 0.000 0.524 219 A N 2.937 125.901 122.820 0.241 0.000 2.119 219 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 219 A C 1.842 179.532 177.584 0.178 0.000 1.152 219 A CA 1.146 53.291 52.037 0.180 0.000 0.708 219 A CB -0.144 18.953 19.000 0.161 0.000 0.805 219 A HN 0.541 nan 8.150 nan 0.000 0.460 220 V N -4.084 115.987 119.914 0.261 0.000 3.590 220 V HA 0.259 4.379 4.120 -0.000 0.000 0.265 220 V C 1.396 177.598 176.094 0.180 0.000 1.239 220 V CA 0.933 63.355 62.300 0.202 0.000 1.117 220 V CB -0.405 31.540 31.823 0.203 0.000 0.818 220 V HN 0.453 nan 8.190 nan 0.000 0.451 221 R N 0.391 121.005 120.500 0.189 0.000 2.487 221 R HA 0.397 4.737 4.340 -0.000 0.000 0.272 221 R C 1.371 177.727 176.300 0.094 0.000 0.928 221 R CA 0.437 56.618 56.100 0.136 0.000 1.077 221 R CB 0.943 31.331 30.300 0.147 0.000 1.265 221 R HN 0.638 nan 8.270 nan 0.000 0.537 222 G N 2.375 111.229 108.800 0.090 0.000 2.295 222 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.287 222 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.287 222 G C -0.163 174.767 174.900 0.049 0.000 1.055 222 G CA 0.727 45.864 45.100 0.061 0.000 0.922 222 G HN 0.439 nan 8.290 nan 0.000 0.503 223 S N -1.290 114.442 115.700 0.053 0.000 2.607 223 S HA 0.877 5.347 4.470 -0.000 0.000 0.273 223 S C -3.038 171.573 174.600 0.018 0.000 1.148 223 S CA -1.125 57.096 58.200 0.035 0.000 0.833 223 S CB 3.336 66.562 63.200 0.044 0.000 1.130 223 S HN 0.294 nan 8.310 nan 0.000 0.470 224 P HA 0.370 nan 4.420 nan 0.000 0.275 224 P C -0.664 176.606 177.300 -0.050 0.000 1.227 224 P CA -0.133 62.945 63.100 -0.037 0.000 0.781 224 P CB 0.700 32.376 31.700 -0.039 0.000 0.906 225 A N 3.785 126.522 122.820 -0.139 0.000 2.396 225 A HA 0.399 4.719 4.320 -0.000 0.000 0.279 225 A C 0.601 178.098 177.584 -0.144 0.000 1.165 225 A CA -0.418 51.472 52.037 -0.244 0.000 0.824 225 A CB -0.514 18.066 19.000 -0.700 0.000 1.100 225 A HN 0.485 nan 8.150 nan 0.000 0.516 226 V N 0.531 120.459 119.914 0.023 0.000 2.617 226 V HA 0.591 4.711 4.120 -0.000 0.000 0.298 226 V C 0.111 176.226 176.094 0.036 0.000 1.048 226 V CA -0.446 61.858 62.300 0.006 0.000 0.964 226 V CB 1.014 32.842 31.823 0.008 0.000 1.004 226 V HN 0.872 nan 8.190 nan 0.000 0.466 227 D N 1.104 121.494 120.400 -0.018 0.000 2.772 227 D HA -0.141 4.499 4.640 -0.000 0.000 0.233 227 D C 0.001 176.299 176.300 -0.004 0.000 1.143 227 D CA 1.109 55.100 54.000 -0.015 0.000 0.700 227 D CB -1.213 39.585 40.800 -0.004 0.000 1.076 227 D HN 0.660 nan 8.370 nan 0.000 0.430 228 V N 0.049 119.930 119.914 -0.056 0.000 2.614 228 V HA 0.484 4.604 4.120 -0.000 0.000 0.291 228 V C 1.116 177.160 176.094 -0.084 0.000 1.049 228 V CA -0.291 61.953 62.300 -0.093 0.000 1.038 228 V CB 1.639 33.310 31.823 -0.254 0.000 0.980 228 V HN 0.360 nan 8.190 nan 0.000 0.481 229 A N 5.424 128.207 122.820 -0.061 0.000 2.347 229 A HA 0.580 4.900 4.320 -0.000 0.000 0.287 229 A C -0.363 177.170 177.584 -0.084 0.000 1.199 229 A CA -0.220 51.780 52.037 -0.062 0.000 0.851 229 A CB 0.022 18.998 19.000 -0.038 0.000 1.118 229 A HN 0.678 nan 8.150 nan 0.000 0.525 230 V N 3.299 123.157 119.914 -0.094 0.000 2.495 230 V HA 0.530 4.650 4.120 -0.000 0.000 0.298 230 V C 0.046 176.062 176.094 -0.130 0.000 1.031 230 V CA -0.574 61.664 62.300 -0.104 0.000 0.871 230 V CB 1.569 33.334 31.823 -0.096 0.000 0.988 230 V HN 0.887 nan 8.190 nan 0.000 0.432 231 K N 3.519 123.810 120.400 -0.182 0.000 2.637 231 K HA 0.625 4.945 4.320 -0.000 0.000 0.248 231 K C -1.381 174.921 176.600 -0.497 0.000 0.971 231 K CA -0.435 55.648 56.287 -0.340 0.000 0.858 231 K CB 1.956 34.211 32.500 -0.408 0.000 1.170 231 K HN 0.515 nan 8.250 nan 0.000 0.443 232 V N 5.015 124.731 119.914 -0.330 0.000 2.546 232 V HA 0.476 4.596 4.120 -0.000 0.000 0.284 232 V C -0.374 175.571 176.094 -0.247 0.000 1.050 232 V CA -0.309 61.912 62.300 -0.131 0.000 0.981 232 V CB 0.442 32.405 31.823 0.234 0.000 0.990 232 V HN 0.540 nan 8.190 nan 0.000 0.474 233 F N 2.759 122.845 119.950 0.227 0.000 2.561 233 F HA 0.679 5.206 4.527 0.000 0.000 0.321 233 F C 0.111 176.146 175.800 0.392 0.000 1.065 233 F CA -0.795 57.377 58.000 0.288 0.000 0.934 233 F CB 2.081 41.180 39.000 0.166 0.000 1.215 233 F HN 0.328 nan 8.300 nan 0.000 0.471 234 K N 1.592 122.273 120.400 0.469 0.000 2.328 234 K HA 0.406 4.726 4.320 -0.000 0.000 0.246 234 K C -1.195 175.195 176.600 -0.351 0.000 0.955 234 K CA -0.944 55.259 56.287 -0.140 0.000 0.817 234 K CB 1.968 34.150 32.500 -0.529 0.000 1.208 234 K HN 0.623 nan 8.250 nan 0.000 0.432 235 K N 1.933 121.780 120.400 -0.922 0.000 2.234 235 K HA 0.109 4.429 4.320 -0.000 0.000 0.282 235 K C -0.328 175.887 176.600 -0.642 0.000 1.039 235 K CA -0.350 55.226 56.287 -1.185 0.000 0.928 235 K CB 0.919 32.640 32.500 -1.298 0.000 1.039 235 K HN 0.776 nan 8.250 nan 0.000 0.470 236 T N 0.642 114.891 114.554 -0.508 0.000 2.816 236 T HA 0.273 4.623 4.350 -0.000 0.000 0.282 236 T C 1.309 175.845 174.700 -0.273 0.000 0.993 236 T CA -0.207 61.712 62.100 -0.302 0.000 0.994 236 T CB 1.505 70.254 68.868 -0.198 0.000 1.025 236 T HN 0.564 nan 8.240 nan 0.000 0.529 237 A N 0.760 123.467 122.820 -0.189 0.000 2.019 237 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 237 A C 1.778 179.279 177.584 -0.138 0.000 1.164 237 A CA 1.827 53.772 52.037 -0.154 0.000 0.644 237 A CB -1.129 17.805 19.000 -0.110 0.000 0.805 237 A HN 1.032 nan 8.150 nan 0.000 0.449 238 D N -3.725 116.594 120.400 -0.135 0.000 2.349 238 D HA 0.348 4.988 4.640 -0.000 0.000 0.214 238 D C 1.010 177.232 176.300 -0.130 0.000 1.063 238 D CA 0.895 54.829 54.000 -0.110 0.000 0.847 238 D CB 0.011 40.763 40.800 -0.081 0.000 0.933 238 D HN 0.606 nan 8.370 nan 0.000 0.513 239 G N -0.782 107.900 108.800 -0.197 0.000 2.148 239 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.203 239 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.203 239 G C 0.325 175.062 174.900 -0.272 0.000 0.993 239 G CA 0.081 45.041 45.100 -0.233 0.000 0.661 239 G HN 0.371 nan 8.290 nan 0.000 0.518 240 S N -1.291 114.250 115.700 -0.264 0.000 2.671 240 S HA 0.720 5.190 4.470 -0.000 0.000 0.272 240 S C -0.493 173.887 174.600 -0.367 0.000 1.174 240 S CA -0.155 57.931 58.200 -0.189 0.000 1.004 240 S CB 0.848 63.995 63.200 -0.087 0.000 1.077 240 S HN 0.386 nan 8.310 nan 0.000 0.553 241 W N 1.906 123.156 121.300 -0.083 0.000 2.516 241 W HA 0.321 4.981 4.660 -0.000 0.000 0.293 241 W C -0.498 176.025 176.519 0.008 0.000 1.006 241 W CA -0.561 56.740 57.345 -0.074 0.000 1.483 241 W CB 0.519 29.874 29.460 -0.175 0.000 1.316 241 W HN 0.665 nan 8.180 nan 0.000 0.411 242 E N 2.646 122.976 120.200 0.216 0.000 2.283 242 E HA 0.494 4.844 4.350 -0.000 0.000 0.278 242 E C -2.376 174.450 176.600 0.377 0.000 1.027 242 E CA -2.128 54.410 56.400 0.229 0.000 0.843 242 E CB 1.169 30.943 29.700 0.123 0.000 1.062 242 E HN -0.013 nan 8.360 nan 0.000 0.401 243 P HA -0.081 nan 4.420 nan 0.000 0.265 243 P C -1.129 176.353 177.300 0.303 0.000 1.187 243 P CA 0.178 63.480 63.100 0.336 0.000 0.766 243 P CB 0.256 32.081 31.700 0.209 0.000 0.820 244 F N 2.608 122.605 119.950 0.078 0.000 2.640 244 F HA 0.573 5.100 4.527 0.000 0.000 0.285 244 F C 0.267 176.112 175.800 0.075 0.000 1.031 244 F CA 0.558 58.630 58.000 0.121 0.000 1.240 244 F CB 0.383 39.530 39.000 0.245 0.000 1.011 244 F HN 0.380 nan 8.300 nan 0.000 0.656 245 A N -0.677 122.155 122.820 0.020 0.000 2.586 245 A HA 0.748 5.068 4.320 -0.000 0.000 0.290 245 A C -1.067 176.457 177.584 -0.100 0.000 1.086 245 A CA -0.234 51.749 52.037 -0.090 0.000 0.665 245 A CB 0.889 19.848 19.000 -0.069 0.000 1.279 245 A HN 0.018 nan 8.150 nan 0.000 0.423 246 S N -1.664 113.978 115.700 -0.097 0.000 2.588 246 S HA 0.943 5.413 4.470 -0.000 0.000 0.269 246 S C -0.261 174.290 174.600 -0.082 0.000 1.157 246 S CA 0.022 58.158 58.200 -0.106 0.000 0.824 246 S CB 2.010 65.151 63.200 -0.097 0.000 1.126 246 S HN 2.497 nan 8.310 nan 0.000 0.464 247 G N 1.085 109.837 108.800 -0.081 0.000 2.321 247 G HA2 0.474 4.434 3.960 -0.000 0.000 0.298 247 G HA3 0.474 4.434 3.960 -0.000 0.000 0.298 247 G C -2.422 172.433 174.900 -0.076 0.000 1.385 247 G CA -0.856 44.202 45.100 -0.071 0.000 0.856 247 G HN 0.773 nan 8.290 nan 0.000 0.584 248 K N -1.082 119.273 120.400 -0.074 0.000 2.375 248 K HA 0.768 5.088 4.320 -0.000 0.000 0.249 248 K C 0.055 176.599 176.600 -0.094 0.000 0.942 248 K CA -0.592 55.649 56.287 -0.077 0.000 0.806 248 K CB 1.979 34.445 32.500 -0.057 0.000 1.227 248 K HN 0.842 nan 8.250 nan 0.000 0.430 249 T N -0.190 114.301 114.554 -0.104 0.000 2.930 249 T HA 0.350 4.700 4.350 -0.000 0.000 0.306 249 T C 0.805 175.441 174.700 -0.107 0.000 1.045 249 T CA -0.442 61.584 62.100 -0.123 0.000 1.134 249 T CB 1.032 69.818 68.868 -0.137 0.000 0.961 249 T HN 0.723 nan 8.240 nan 0.000 0.545 250 A N 2.166 124.909 122.820 -0.128 0.000 2.398 250 A HA 0.264 4.584 4.320 -0.000 0.000 0.264 250 A C 1.605 179.143 177.584 -0.076 0.000 1.564 250 A CA -0.312 51.663 52.037 -0.105 0.000 0.828 250 A CB -0.224 18.695 19.000 -0.134 0.000 1.444 250 A HN 0.944 nan 8.150 nan 0.000 0.565 251 E N -0.405 119.760 120.200 -0.060 0.000 2.358 251 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 251 E C 1.464 178.040 176.600 -0.041 0.000 1.010 251 E CA 1.123 57.499 56.400 -0.040 0.000 0.856 251 E CB -0.053 29.630 29.700 -0.029 0.000 0.795 251 E HN 0.643 nan 8.360 nan 0.000 0.504 252 S N -1.258 114.408 115.700 -0.056 0.000 2.572 252 S HA 0.308 4.778 4.470 -0.000 0.000 0.228 252 S C 1.428 175.989 174.600 -0.066 0.000 0.963 252 S CA 0.265 58.435 58.200 -0.051 0.000 0.939 252 S CB 0.744 63.917 63.200 -0.045 0.000 0.804 252 S HN 0.271 nan 8.310 nan 0.000 0.480 253 G N 0.849 109.599 108.800 -0.083 0.000 2.234 253 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 253 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 253 G C -0.181 174.646 174.900 -0.121 0.000 0.987 253 G CA 0.295 45.333 45.100 -0.104 0.000 0.625 253 G HN 0.612 nan 8.290 nan 0.000 0.532 254 E N -0.418 119.705 120.200 -0.128 0.000 2.277 254 E HA 0.656 5.006 4.350 -0.000 0.000 0.274 254 E C -0.454 176.002 176.600 -0.240 0.000 1.022 254 E CA -0.714 55.591 56.400 -0.159 0.000 0.853 254 E CB 1.889 31.505 29.700 -0.140 0.000 1.086 254 E HN 0.359 nan 8.360 nan 0.000 0.397 255 L N 3.545 124.633 121.223 -0.226 0.000 2.446 255 L HA 0.381 4.721 4.340 -0.000 0.000 0.268 255 L C -1.556 175.211 176.870 -0.170 0.000 0.975 255 L CA -0.354 54.342 54.840 -0.240 0.000 0.848 255 L CB 0.784 42.755 42.059 -0.147 0.000 1.225 255 L HN 0.638 nan 8.230 nan 0.000 0.410 256 H N 2.544 121.572 119.070 -0.071 0.000 2.908 256 H HA 0.868 5.424 4.556 -0.000 0.000 0.350 256 H C 0.511 175.793 175.328 -0.076 0.000 1.217 256 H CA -1.759 54.240 56.048 -0.080 0.000 1.168 256 H CB 1.220 30.932 29.762 -0.082 0.000 1.891 256 H HN 0.814 nan 8.280 nan 0.000 0.566 257 G N -0.332 108.544 108.800 0.125 0.000 2.160 257 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 257 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 257 G C 0.550 175.448 174.900 -0.002 0.000 1.022 257 G CA 0.418 45.539 45.100 0.035 0.000 0.741 257 G HN 0.609 nan 8.290 nan 0.000 0.508 258 L N -0.102 121.109 121.223 -0.020 0.000 2.131 258 L HA 0.180 4.520 4.340 -0.000 0.000 0.206 258 L C 2.017 178.840 176.870 -0.077 0.000 1.087 258 L CA 1.932 56.745 54.840 -0.045 0.000 0.767 258 L CB -0.245 41.797 42.059 -0.029 0.000 0.917 258 L HN 0.680 nan 8.230 nan 0.000 0.441 259 T N -5.424 109.094 114.554 -0.060 0.000 2.716 259 T HA 0.465 4.815 4.350 -0.000 0.000 0.286 259 T C -0.437 174.268 174.700 0.008 0.000 1.052 259 T CA -0.583 61.499 62.100 -0.029 0.000 1.024 259 T CB 2.431 71.368 68.868 0.114 0.000 1.349 259 T HN -0.135 nan 8.240 nan 0.000 0.525 260 T N -0.847 113.769 114.554 0.102 0.000 2.933 260 T HA 0.321 4.671 4.350 -0.000 0.000 0.305 260 T C 0.316 175.174 174.700 0.263 0.000 1.092 260 T CA -0.506 61.665 62.100 0.119 0.000 1.008 260 T CB 1.547 70.457 68.868 0.071 0.000 1.102 260 T HN 0.628 nan 8.240 nan 0.000 0.469 261 D N 1.880 122.449 120.400 0.281 0.000 2.191 261 D HA -0.206 4.434 4.640 -0.000 0.000 0.190 261 D C 1.523 178.040 176.300 0.361 0.000 1.007 261 D CA 1.875 56.137 54.000 0.437 0.000 0.865 261 D CB 0.165 41.088 40.800 0.204 0.000 0.929 261 D HN 0.827 nan 8.370 nan 0.000 0.447 262 E N 0.933 121.247 120.200 0.190 0.000 2.049 262 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 262 E C 2.080 178.813 176.600 0.222 0.000 1.007 262 E CA 1.448 57.937 56.400 0.148 0.000 0.809 262 E CB 0.035 29.789 29.700 0.090 0.000 0.749 262 E HN 0.119 nan 8.360 nan 0.000 0.450 263 K N -0.540 120.013 120.400 0.256 0.000 2.137 263 K HA -0.082 4.238 4.320 -0.000 0.000 0.202 263 K C 0.551 177.486 176.600 0.559 0.000 1.052 263 K CA 0.240 56.709 56.287 0.304 0.000 0.961 263 K CB -0.075 32.523 32.500 0.163 0.000 0.741 263 K HN 0.046 nan 8.250 nan 0.000 0.452 264 F N 2.393 122.617 119.950 0.458 0.000 2.619 264 F HA 0.130 4.657 4.527 -0.000 0.000 0.350 264 F C 0.018 175.999 175.800 0.303 0.000 1.259 264 F CA 0.137 58.434 58.000 0.496 0.000 1.204 264 F CB 0.100 39.298 39.000 0.331 0.000 1.556 264 F HN -0.129 nan 8.300 nan 0.000 0.650 265 T N 3.351 117.940 114.554 0.058 0.000 2.910 265 T HA 0.201 4.551 4.350 -0.000 0.000 0.279 265 T C -0.162 174.401 174.700 -0.227 0.000 0.989 265 T CA -0.712 61.370 62.100 -0.030 0.000 0.968 265 T CB 0.859 69.776 68.868 0.082 0.000 1.135 265 T HN 0.647 nan 8.240 nan 0.000 0.562 266 E N -0.363 119.748 120.200 -0.147 0.000 2.492 266 E HA 0.371 4.721 4.350 -0.000 0.000 0.266 266 E C 0.127 176.596 176.600 -0.219 0.000 1.047 266 E CA 0.769 57.074 56.400 -0.158 0.000 0.968 266 E CB -0.295 29.352 29.700 -0.088 0.000 0.960 266 E HN 0.977 nan 8.360 nan 0.000 0.452 267 G N 0.661 109.319 108.800 -0.237 0.000 2.359 267 G HA2 0.064 4.024 3.960 -0.000 0.000 0.314 267 G HA3 0.064 4.024 3.960 -0.000 0.000 0.314 267 G C -1.325 173.327 174.900 -0.413 0.000 1.364 267 G CA -0.448 44.422 45.100 -0.385 0.000 0.978 267 G HN 0.521 nan 8.290 nan 0.000 0.615 268 V N 0.820 120.441 119.914 -0.488 0.000 2.432 268 V HA 0.599 4.719 4.120 -0.000 0.000 0.275 268 V C -0.370 175.434 176.094 -0.483 0.000 1.043 268 V CA -0.304 61.780 62.300 -0.360 0.000 0.925 268 V CB 0.474 32.144 31.823 -0.255 0.000 0.985 268 V HN 0.591 nan 8.190 nan 0.000 0.466 269 Y N 3.263 123.313 120.300 -0.418 0.000 2.567 269 Y HA 0.728 5.278 4.550 -0.000 0.000 0.333 269 Y C 0.428 176.233 175.900 -0.157 0.000 1.106 269 Y CA -0.993 56.897 58.100 -0.350 0.000 1.157 269 Y CB 1.816 39.778 38.460 -0.830 0.000 1.277 269 Y HN 0.498 nan 8.280 nan 0.000 0.490 270 R N 1.555 122.161 120.500 0.177 0.000 2.575 270 R HA 0.557 4.897 4.340 -0.000 0.000 0.292 270 R C -2.377 174.008 176.300 0.141 0.000 1.246 270 R CA -0.375 55.736 56.100 0.019 0.000 0.973 270 R CB 0.869 30.855 30.300 -0.523 0.000 1.187 270 R HN 0.561 nan 8.270 nan 0.000 0.478 271 V N 3.557 123.593 119.914 0.205 0.000 2.465 271 V HA 0.306 4.426 4.120 -0.000 0.000 0.279 271 V C 0.124 176.258 176.094 0.067 0.000 1.045 271 V CA -0.279 62.106 62.300 0.142 0.000 0.938 271 V CB 1.405 33.346 31.823 0.195 0.000 0.986 271 V HN 0.714 nan 8.190 nan 0.000 0.467 272 E N 4.552 124.747 120.200 -0.007 0.000 2.224 272 E HA 0.610 4.960 4.350 -0.000 0.000 0.265 272 E C -1.647 174.912 176.600 -0.068 0.000 0.878 272 E CA -0.724 55.657 56.400 -0.030 0.000 0.759 272 E CB 1.613 31.287 29.700 -0.043 0.000 1.164 272 E HN 0.635 nan 8.360 nan 0.000 0.414 273 L N 3.350 124.540 121.223 -0.055 0.000 2.313 273 L HA 0.381 4.721 4.340 -0.000 0.000 0.283 273 L C -0.183 176.670 176.870 -0.030 0.000 1.013 273 L CA -0.996 53.796 54.840 -0.080 0.000 0.816 273 L CB 1.422 43.398 42.059 -0.138 0.000 1.236 273 L HN 0.485 nan 8.230 nan 0.000 0.419 274 D N 1.550 121.932 120.400 -0.030 0.000 2.508 274 D HA 0.042 4.682 4.640 -0.000 0.000 0.224 274 D C 1.356 177.671 176.300 0.025 0.000 1.171 274 D CA -0.075 53.944 54.000 0.032 0.000 1.006 274 D CB 0.843 41.657 40.800 0.024 0.000 1.073 274 D HN 0.692 nan 8.370 nan 0.000 0.513 275 T N 0.147 114.723 114.554 0.036 0.000 2.985 275 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 275 T C 1.755 176.560 174.700 0.175 0.000 1.076 275 T CA 0.707 62.817 62.100 0.016 0.000 1.135 275 T CB 0.091 68.978 68.868 0.031 0.000 0.890 275 T HN 0.289 nan 8.240 nan 0.000 0.480 276 K N 1.862 122.386 120.400 0.207 0.000 1.985 276 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 276 K C 2.584 179.297 176.600 0.188 0.000 1.047 276 K CA 1.788 58.215 56.287 0.233 0.000 0.932 276 K CB -0.472 32.127 32.500 0.165 0.000 0.716 276 K HN 0.477 nan 8.250 nan 0.000 0.439 277 S N -0.406 115.368 115.700 0.124 0.000 2.537 277 S HA -0.170 4.300 4.470 -0.000 0.000 0.240 277 S C 1.827 176.459 174.600 0.053 0.000 0.981 277 S CA 0.614 58.861 58.200 0.080 0.000 0.948 277 S CB -0.497 62.736 63.200 0.054 0.000 0.759 277 S HN 0.536 nan 8.310 nan 0.000 0.531 278 Y N 0.811 121.061 120.300 -0.083 0.000 2.153 278 Y HA 0.082 4.632 4.550 -0.000 0.000 0.289 278 Y C 1.872 177.656 175.900 -0.192 0.000 1.119 278 Y CA 1.066 59.035 58.100 -0.219 0.000 1.116 278 Y CB -0.686 37.522 38.460 -0.420 0.000 1.004 278 Y HN 0.265 nan 8.280 nan 0.000 0.501 279 W N 1.259 122.595 121.300 0.060 0.000 2.363 279 W HA -0.149 4.511 4.660 0.000 0.000 0.296 279 W C 2.340 178.817 176.519 -0.070 0.000 1.212 279 W CA 1.271 58.607 57.345 -0.015 0.000 1.260 279 W CB -0.092 29.432 29.460 0.106 0.000 1.131 279 W HN -0.052 nan 8.180 nan 0.000 0.530 280 K N -0.052 120.453 120.400 0.176 0.000 2.211 280 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 280 K C 2.141 178.754 176.600 0.021 0.000 1.050 280 K CA 1.141 57.485 56.287 0.095 0.000 0.945 280 K CB -0.407 32.140 32.500 0.079 0.000 0.732 280 K HN 0.111 nan 8.250 nan 0.000 0.451 281 A N 1.055 123.843 122.820 -0.053 0.000 2.067 281 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 281 A C 1.741 179.274 177.584 -0.086 0.000 1.158 281 A CA 1.014 52.997 52.037 -0.091 0.000 0.661 281 A CB -0.336 18.566 19.000 -0.163 0.000 0.801 281 A HN 0.184 nan 8.150 nan 0.000 0.452 282 L N -1.498 119.683 121.223 -0.070 0.000 2.628 282 L HA 0.276 4.616 4.340 -0.000 0.000 0.229 282 L C 1.480 178.376 176.870 0.044 0.000 1.137 282 L CA 0.391 55.222 54.840 -0.015 0.000 0.909 282 L CB -0.271 41.806 42.059 0.030 0.000 1.137 282 L HN 0.493 nan 8.230 nan 0.000 0.470 283 G N 1.280 110.105 108.800 0.043 0.000 2.143 283 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 283 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 283 G C 0.104 175.046 174.900 0.071 0.000 0.991 283 G CA -0.050 45.080 45.100 0.049 0.000 0.689 283 G HN 0.325 nan 8.290 nan 0.000 0.522 284 I N 0.810 121.447 120.570 0.112 0.000 2.377 284 I HA 0.433 4.603 4.170 -0.000 0.000 0.293 284 I C 0.410 176.591 176.117 0.108 0.000 0.987 284 I CA -0.609 60.756 61.300 0.109 0.000 1.185 284 I CB 2.007 40.085 38.000 0.130 0.000 1.341 284 I HN 0.098 nan 8.210 nan 0.000 0.455 285 S N 8.190 123.930 115.700 0.066 0.000 2.464 285 S HA 0.380 4.850 4.470 -0.000 0.000 0.313 285 S C -1.940 172.649 174.600 -0.017 0.000 1.078 285 S CA -1.343 56.889 58.200 0.052 0.000 1.096 285 S CB 0.096 63.331 63.200 0.058 0.000 1.032 285 S HN 0.390 nan 8.310 nan 0.000 0.498 286 P HA 0.184 nan 4.420 nan 0.000 0.276 286 P C 0.510 177.664 177.300 -0.244 0.000 1.252 286 P CA -0.614 62.364 63.100 -0.203 0.000 0.802 286 P CB 0.601 32.327 31.700 0.043 0.000 1.035 287 F N 0.960 120.535 119.950 -0.624 0.000 2.118 287 F HA 0.001 4.528 4.527 -0.000 0.000 0.293 287 F C 0.987 176.608 175.800 -0.299 0.000 1.102 287 F CA 0.974 58.648 58.000 -0.544 0.000 1.247 287 F CB -0.793 37.758 39.000 -0.748 0.000 1.017 287 F HN 0.288 nan 8.300 nan 0.000 0.475 288 H N 0.735 119.730 119.070 -0.125 0.000 2.629 288 H HA 0.149 4.705 4.556 -0.000 0.000 0.357 288 H C 1.275 176.511 175.328 -0.154 0.000 1.121 288 H CA 0.079 56.027 56.048 -0.168 0.000 1.406 288 H CB 0.532 30.366 29.762 0.120 0.000 1.456 288 H HN 0.095 nan 8.280 nan 0.000 0.579 289 E N 1.383 121.492 120.200 -0.152 0.000 2.122 289 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 289 E C -0.358 176.298 176.600 0.094 0.000 0.977 289 E CA 0.840 57.184 56.400 -0.093 0.000 0.820 289 E CB 0.265 29.832 29.700 -0.222 0.000 0.770 289 E HN 0.710 nan 8.360 nan 0.000 0.462 290 Y N -3.120 117.231 120.300 0.085 0.000 2.779 290 Y HA 0.645 5.195 4.550 0.000 0.000 0.340 290 Y C -1.312 174.591 175.900 0.006 0.000 1.252 290 Y CA -1.568 56.553 58.100 0.035 0.000 1.072 290 Y CB 0.663 39.131 38.460 0.012 0.000 1.343 290 Y HN -0.159 nan 8.280 nan 0.000 0.450 291 A N 0.890 123.767 122.820 0.095 0.000 2.337 291 A HA 0.730 5.050 4.320 -0.000 0.000 0.329 291 A C -1.116 176.506 177.584 0.064 0.000 1.146 291 A CA -0.584 51.325 52.037 -0.213 0.000 0.800 291 A CB 1.549 20.051 19.000 -0.829 0.000 1.220 291 A HN 0.753 nan 8.150 nan 0.000 0.472 292 E N 1.097 121.382 120.200 0.142 0.000 2.263 292 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 292 E C -1.570 175.128 176.600 0.162 0.000 0.884 292 E CA -0.648 55.855 56.400 0.172 0.000 0.766 292 E CB 2.000 31.858 29.700 0.264 0.000 1.196 292 E HN 0.797 nan 8.360 nan 0.000 0.416 293 V N 1.560 121.565 119.914 0.152 0.000 2.444 293 V HA 0.700 4.820 4.120 -0.000 0.000 0.294 293 V C -0.871 175.394 176.094 0.285 0.000 1.022 293 V CA -0.624 61.799 62.300 0.206 0.000 0.850 293 V CB 1.426 33.354 31.823 0.175 0.000 0.992 293 V HN 0.378 nan 8.190 nan 0.000 0.426 294 V N 7.204 127.283 119.914 0.275 0.000 2.417 294 V HA 0.797 4.917 4.120 -0.000 0.000 0.291 294 V C -0.300 176.021 176.094 0.378 0.000 1.024 294 V CA -0.274 62.181 62.300 0.258 0.000 0.861 294 V CB 1.145 33.056 31.823 0.147 0.000 0.985 294 V HN 1.062 nan 8.190 nan 0.000 0.436 295 F N 1.074 121.117 119.950 0.155 0.000 2.645 295 F HA 0.683 5.210 4.527 -0.000 0.000 0.310 295 F C -0.333 175.536 175.800 0.114 0.000 1.102 295 F CA -1.029 57.040 58.000 0.116 0.000 0.952 295 F CB 1.510 40.557 39.000 0.078 0.000 1.326 295 F HN 0.177 nan 8.300 nan 0.000 0.456 296 T N 2.568 117.222 114.554 0.167 0.000 2.794 296 T HA 0.663 5.013 4.350 -0.000 0.000 0.304 296 T C 0.103 174.858 174.700 0.092 0.000 0.973 296 T CA -0.149 61.977 62.100 0.043 0.000 0.972 296 T CB 0.014 68.915 68.868 0.055 0.000 0.952 296 T HN 0.886 nan 8.240 nan 0.000 0.509 297 A N 3.708 126.513 122.820 -0.026 0.000 2.316 297 A HA 0.528 4.848 4.320 -0.000 0.000 0.284 297 A C 0.910 178.420 177.584 -0.122 0.000 1.115 297 A CA -0.687 51.271 52.037 -0.132 0.000 0.812 297 A CB 0.043 18.824 19.000 -0.364 0.000 1.064 297 A HN 0.755 nan 8.150 nan 0.000 0.489 298 N N 0.556 119.260 118.700 0.006 0.000 2.701 298 N HA -0.180 4.560 4.740 -0.000 0.000 0.252 298 N C 0.433 175.954 175.510 0.018 0.000 1.002 298 N CA 1.350 54.434 53.050 0.057 0.000 0.758 298 N CB -0.493 37.906 38.487 -0.146 0.000 0.937 298 N HN 0.842 nan 8.380 nan 0.000 0.538 299 D N -2.298 118.133 120.400 0.051 0.000 2.271 299 D HA 0.029 4.669 4.640 -0.000 0.000 0.206 299 D C 0.796 177.125 176.300 0.048 0.000 0.967 299 D CA 0.507 54.524 54.000 0.028 0.000 0.867 299 D CB -0.414 40.401 40.800 0.025 0.000 0.960 299 D HN 0.116 nan 8.370 nan 0.000 0.509 300 S N -0.264 115.482 115.700 0.078 0.000 2.634 300 S HA 0.506 4.976 4.470 -0.000 0.000 0.221 300 S C 0.882 175.523 174.600 0.068 0.000 0.952 300 S CA 0.169 58.409 58.200 0.068 0.000 0.930 300 S CB 0.197 63.442 63.200 0.076 0.000 0.780 300 S HN 0.805 nan 8.310 nan 0.000 0.498 301 G N 0.674 109.520 108.800 0.077 0.000 2.497 301 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.686 301 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.686 301 G C -1.017 173.953 174.900 0.117 0.000 1.288 301 G CA -1.167 43.989 45.100 0.093 0.000 0.899 301 G HN 0.339 nan 8.290 nan 0.000 0.608 302 H N 1.426 120.541 119.070 0.075 0.000 3.046 302 H HA 0.535 5.091 4.556 0.000 0.000 0.303 302 H C 1.160 176.507 175.328 0.033 0.000 1.002 302 H CA 0.881 56.989 56.048 0.100 0.000 1.460 302 H CB 0.397 30.207 29.762 0.079 0.000 1.493 302 H HN 0.533 nan 8.280 nan 0.000 0.559 303 R N 2.124 122.660 120.500 0.059 0.000 3.080 303 R HA 0.393 4.733 4.340 -0.000 0.000 0.248 303 R C -1.024 175.231 176.300 -0.075 0.000 1.324 303 R CA -1.009 55.013 56.100 -0.131 0.000 1.036 303 R CB 1.091 31.213 30.300 -0.296 0.000 1.360 303 R HN 0.627 nan 8.270 nan 0.000 0.479 304 H N 0.200 119.122 119.070 -0.247 0.000 2.689 304 H HA 0.440 4.996 4.556 -0.000 0.000 0.346 304 H C -1.019 174.085 175.328 -0.373 0.000 1.037 304 H CA -0.486 55.472 56.048 -0.150 0.000 1.234 304 H CB 0.939 30.652 29.762 -0.082 0.000 1.572 304 H HN 0.332 nan 8.280 nan 0.000 0.524 305 Y N 0.666 120.985 120.300 0.032 0.000 2.393 305 Y HA 0.441 4.991 4.550 -0.000 0.000 0.341 305 Y C 0.436 176.265 175.900 -0.119 0.000 0.988 305 Y CA -0.659 57.405 58.100 -0.060 0.000 1.078 305 Y CB 1.942 40.346 38.460 -0.093 0.000 1.203 305 Y HN 0.384 nan 8.280 nan 0.000 0.453 306 T N 4.934 119.496 114.554 0.014 0.000 2.809 306 T HA 0.503 4.853 4.350 -0.000 0.000 0.284 306 T C -0.647 174.017 174.700 -0.059 0.000 0.992 306 T CA -0.531 61.549 62.100 -0.033 0.000 0.957 306 T CB 0.490 69.337 68.868 -0.035 0.000 0.942 306 T HN 0.257 nan 8.240 nan 0.000 0.439 307 I N 3.171 123.696 120.570 -0.075 0.000 2.336 307 I HA 0.615 4.785 4.170 -0.000 0.000 0.292 307 I C 0.323 176.405 176.117 -0.058 0.000 0.991 307 I CA -0.991 60.259 61.300 -0.083 0.000 1.227 307 I CB 0.789 38.738 38.000 -0.085 0.000 1.366 307 I HN 0.679 nan 8.210 nan 0.000 0.466 308 A N 5.668 128.462 122.820 -0.043 0.000 2.330 308 A HA 0.878 5.198 4.320 -0.000 0.000 0.313 308 A C -0.382 177.188 177.584 -0.023 0.000 1.124 308 A CA -0.516 51.500 52.037 -0.035 0.000 0.774 308 A CB 1.309 20.295 19.000 -0.024 0.000 1.198 308 A HN 0.800 nan 8.150 nan 0.000 0.465 309 A N 1.801 124.595 122.820 -0.042 0.000 2.350 309 A HA 0.749 5.069 4.320 -0.000 0.000 0.324 309 A C -1.157 176.412 177.584 -0.025 0.000 1.118 309 A CA -0.465 51.550 52.037 -0.037 0.000 0.783 309 A CB 1.141 20.076 19.000 -0.108 0.000 1.236 309 A HN 1.611 nan 8.150 nan 0.000 0.457 310 L N 3.395 124.639 121.223 0.035 0.000 2.377 310 L HA 0.578 4.918 4.340 -0.000 0.000 0.270 310 L C -1.198 175.747 176.870 0.126 0.000 0.991 310 L CA -0.107 54.769 54.840 0.060 0.000 0.851 310 L CB 0.760 42.864 42.059 0.075 0.000 1.218 310 L HN 0.638 nan 8.230 nan 0.000 0.420 311 L N 3.495 124.790 121.223 0.121 0.000 2.379 311 L HA 0.782 5.122 4.340 -0.000 0.000 0.269 311 L C 0.048 177.240 176.870 0.537 0.000 1.084 311 L CA -0.470 54.542 54.840 0.287 0.000 0.802 311 L CB 1.560 43.705 42.059 0.144 0.000 1.175 311 L HN 0.629 nan 8.230 nan 0.000 0.448 312 S N 0.388 116.427 115.700 0.565 0.000 2.537 312 S HA 0.288 4.758 4.470 -0.000 0.000 0.271 312 S C -2.221 172.273 174.600 -0.176 0.000 1.148 312 S CA -0.650 57.682 58.200 0.220 0.000 0.868 312 S CB 2.274 65.551 63.200 0.129 0.000 1.115 312 S HN 0.330 nan 8.310 nan 0.000 0.461 313 P HA -0.102 nan 4.420 nan 0.000 0.217 313 P C -0.066 177.048 177.300 -0.311 0.000 1.148 313 P CA 1.582 64.194 63.100 -0.814 0.000 0.834 313 P CB 0.021 31.366 31.700 -0.593 0.000 0.783 314 Y N -2.452 117.820 120.300 -0.047 0.000 2.738 314 Y HA 0.467 5.017 4.550 -0.000 0.000 0.249 314 Y C 0.574 176.563 175.900 0.148 0.000 1.153 314 Y CA -0.142 57.999 58.100 0.068 0.000 1.165 314 Y CB 0.811 39.215 38.460 -0.093 0.000 1.235 314 Y HN -0.197 nan 8.280 nan 0.000 0.559 315 S N 0.119 115.993 115.700 0.291 0.000 2.595 315 S HA 0.664 5.134 4.470 -0.000 0.000 0.270 315 S C -2.264 172.446 174.600 0.184 0.000 1.145 315 S CA -0.487 57.822 58.200 0.182 0.000 0.825 315 S CB 1.005 64.261 63.200 0.094 0.000 1.107 315 S HN 0.243 nan 8.310 nan 0.000 0.461 316 Y N -0.484 119.822 120.300 0.009 0.000 2.583 316 Y HA 0.700 5.250 4.550 0.000 0.000 0.330 316 Y C -1.153 174.748 175.900 0.002 0.000 1.185 316 Y CA -0.563 57.532 58.100 -0.009 0.000 1.107 316 Y CB 0.525 38.937 38.460 -0.080 0.000 1.344 316 Y HN 0.814 nan 8.280 nan 0.000 0.463 317 S N 1.396 117.254 115.700 0.263 0.000 2.542 317 S HA 0.826 5.296 4.470 -0.000 0.000 0.293 317 S C -0.934 173.802 174.600 0.225 0.000 1.089 317 S CA -0.426 57.874 58.200 0.166 0.000 0.961 317 S CB 2.133 65.379 63.200 0.077 0.000 1.062 317 S HN 1.139 nan 8.310 nan 0.000 0.483 318 T N 0.980 115.647 114.554 0.188 0.000 2.924 318 T HA 0.815 5.165 4.350 -0.000 0.000 0.291 318 T C -1.133 173.608 174.700 0.068 0.000 1.045 318 T CA -0.223 61.954 62.100 0.127 0.000 1.015 318 T CB 1.611 70.573 68.868 0.157 0.000 1.103 318 T HN 0.837 nan 8.240 nan 0.000 0.496 319 T N 1.982 116.553 114.554 0.029 0.000 2.932 319 T HA 0.720 5.070 4.350 -0.000 0.000 0.318 319 T C -1.169 173.519 174.700 -0.019 0.000 1.265 319 T CA -0.696 61.410 62.100 0.011 0.000 1.036 319 T CB 1.538 70.412 68.868 0.010 0.000 1.209 319 T HN 0.895 nan 8.240 nan 0.000 0.484 320 A N 1.629 124.437 122.820 -0.020 0.000 2.304 320 A HA 0.781 5.101 4.320 -0.000 0.000 0.323 320 A C -0.672 176.900 177.584 -0.019 0.000 1.195 320 A CA -0.641 51.374 52.037 -0.036 0.000 0.826 320 A CB 0.857 19.837 19.000 -0.033 0.000 1.184 320 A HN 0.681 nan 8.150 nan 0.000 0.496 321 V N 4.224 124.122 119.914 -0.027 0.000 2.340 321 V HA 0.260 4.380 4.120 -0.000 0.000 0.277 321 V C -0.078 175.978 176.094 -0.063 0.000 1.017 321 V CA -0.473 61.807 62.300 -0.033 0.000 0.820 321 V CB 1.318 33.123 31.823 -0.030 0.000 1.028 321 V HN 0.886 nan 8.190 nan 0.000 0.436 322 V N 2.377 122.239 119.914 -0.086 0.000 2.338 322 V HA 0.479 4.599 4.120 -0.000 0.000 0.255 322 V C 0.594 176.577 176.094 -0.184 0.000 1.082 322 V CA -0.048 62.125 62.300 -0.212 0.000 0.951 322 V CB 0.888 32.599 31.823 -0.187 0.000 1.102 322 V HN 0.677 nan 8.190 nan 0.000 0.489 323 S N 4.701 120.297 115.700 -0.173 0.000 2.548 323 S HA 0.228 4.698 4.470 -0.000 0.000 0.277 323 S C 0.145 174.663 174.600 -0.136 0.000 1.315 323 S CA -0.511 57.631 58.200 -0.097 0.000 1.050 323 S CB 0.451 63.642 63.200 -0.015 0.000 0.918 323 S HN 0.950 nan 8.310 nan 0.000 0.497 324 N N 4.524 123.165 118.700 -0.098 0.000 2.479 324 N HA 0.385 5.125 4.740 -0.000 0.000 0.285 324 N C -2.348 173.103 175.510 -0.098 0.000 1.075 324 N CA -1.541 51.446 53.050 -0.105 0.000 0.967 324 N CB 1.047 39.494 38.487 -0.066 0.000 1.137 324 N HN 0.507 nan 8.380 nan 0.000 0.472 325 P HA 0.006 nan 4.420 nan 0.000 0.269 325 P C -0.528 176.739 177.300 -0.055 0.000 1.215 325 P CA -0.176 62.844 63.100 -0.134 0.000 0.780 325 P CB 0.841 32.435 31.700 -0.177 0.000 0.898 326 Q N 2.376 122.159 119.800 -0.027 0.000 2.314 326 Q HA 0.165 4.505 4.340 -0.000 0.000 0.258 326 Q C -0.969 175.025 176.000 -0.011 0.000 0.954 326 Q CA 0.290 56.087 55.803 -0.011 0.000 0.890 326 Q CB 0.452 29.192 28.738 0.003 0.000 1.210 326 Q HN 0.477 nan 8.270 nan 0.000 0.410 327 N N 0.000 118.695 118.700 -0.009 0.000 1.763 327 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 327 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 327 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 327 N HN 0.000 nan 8.380 nan 0.000 0.667