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 2a4x_1_B DATA FIRST_RESID 202 DATA SEQUENCE SARISLFAVV VEDMAKSLEF YRKLGVEIPA EADSAPHTEA VLDGGIRLAW DATA SEQUENCE DTVETVRSYD PEWQAPTGGH RFAIAFEFPD TASVDKKYAE LVDAGYEGHL DATA SEQUENCE KPWNAVWGQR YAIVKDPDGN VVDLFAPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 202 S HA 0.000 nan 4.470 nan 0.000 0.327 202 S C 0.000 174.587 174.600 -0.022 0.000 1.055 202 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 202 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 203 A N 1.982 124.788 122.820 -0.024 0.000 2.325 203 A HA 0.895 5.215 4.320 0.001 0.000 0.333 203 A C -0.278 177.287 177.584 -0.031 0.000 1.155 203 A CA -0.608 51.410 52.037 -0.032 0.000 0.814 203 A CB 0.890 19.869 19.000 -0.035 0.000 1.206 203 A HN 0.636 nan 8.150 nan 0.000 0.482 204 R N 1.640 122.116 120.500 -0.040 0.000 2.626 204 R HA 0.615 4.956 4.340 0.001 0.000 0.274 204 R C -1.472 174.791 176.300 -0.063 0.000 1.031 204 R CA -0.756 55.322 56.100 -0.038 0.000 0.898 204 R CB 0.891 31.176 30.300 -0.026 0.000 1.222 204 R HN 0.496 nan 8.270 nan 0.000 0.455 205 I N 2.495 123.025 120.570 -0.067 0.000 2.618 205 I HA -0.048 4.122 4.170 0.001 0.000 0.284 205 I C 0.735 176.784 176.117 -0.115 0.000 1.146 205 I CA 0.469 61.690 61.300 -0.132 0.000 1.425 205 I CB 1.597 39.526 38.000 -0.119 0.000 1.383 205 I HN 0.964 nan 8.210 nan 0.000 0.562 206 S N 6.560 122.160 115.700 -0.167 0.000 2.670 206 S HA 0.295 4.765 4.470 0.001 0.000 0.241 206 S C -0.095 174.432 174.600 -0.122 0.000 1.077 206 S CA -0.202 57.934 58.200 -0.108 0.000 0.899 206 S CB 0.550 63.698 63.200 -0.086 0.000 0.835 206 S HN 0.554 nan 8.310 nan 0.000 0.481 207 L N 0.824 121.901 121.223 -0.243 0.000 2.466 207 L HA 0.663 5.003 4.340 0.001 0.000 0.258 207 L C -2.219 174.396 176.870 -0.424 0.000 0.973 207 L CA -0.748 53.967 54.840 -0.209 0.000 0.826 207 L CB 1.913 43.897 42.059 -0.124 0.000 1.372 207 L HN 0.165 nan 8.230 nan 0.000 0.409 208 F N 3.308 123.181 119.950 -0.129 0.000 2.460 208 F HA 0.780 5.307 4.527 0.001 0.000 0.341 208 F C 0.251 175.891 175.800 -0.267 0.000 1.130 208 F CA -0.336 57.563 58.000 -0.169 0.000 0.962 208 F CB 2.070 41.045 39.000 -0.041 0.000 1.171 208 F HN 0.507 nan 8.300 nan 0.000 0.436 209 A N 2.848 125.568 122.820 -0.167 0.000 2.350 209 A HA 0.901 5.221 4.320 0.001 0.000 0.324 209 A C -1.035 176.404 177.584 -0.241 0.000 1.118 209 A CA -0.764 51.136 52.037 -0.227 0.000 0.783 209 A CB 1.432 20.348 19.000 -0.140 0.000 1.236 209 A HN 0.789 nan 8.150 nan 0.000 0.457 210 V N 0.196 119.963 119.914 -0.245 0.000 2.680 210 V HA 0.775 4.896 4.120 0.001 0.000 0.309 210 V C -0.329 175.756 176.094 -0.015 0.000 1.052 210 V CA -0.817 61.422 62.300 -0.102 0.000 0.908 210 V CB 1.293 33.098 31.823 -0.030 0.000 1.001 210 V HN 0.640 nan 8.190 nan 0.000 0.431 211 V N 5.119 125.052 119.914 0.033 0.000 2.488 211 V HA 0.480 4.601 4.120 0.001 0.000 0.277 211 V C 0.390 176.517 176.094 0.056 0.000 1.046 211 V CA 0.088 62.379 62.300 -0.016 0.000 0.986 211 V CB 1.165 32.936 31.823 -0.087 0.000 0.989 211 V HN 1.077 nan 8.190 nan 0.000 0.475 212 V N 2.320 122.260 119.914 0.043 0.000 2.555 212 V HA 0.540 4.660 4.120 0.001 0.000 0.302 212 V C 0.822 176.933 176.094 0.029 0.000 1.038 212 V CA -0.443 61.917 62.300 0.100 0.000 0.887 212 V CB 1.795 33.725 31.823 0.180 0.000 0.991 212 V HN 0.886 nan 8.190 nan 0.000 0.434 213 E N 2.609 122.850 120.200 0.068 0.000 2.158 213 E HA -0.092 4.258 4.350 0.001 0.000 0.191 213 E C 0.057 176.686 176.600 0.047 0.000 0.982 213 E CA 1.047 57.481 56.400 0.057 0.000 0.823 213 E CB 0.410 30.174 29.700 0.107 0.000 0.766 213 E HN 0.920 nan 8.360 nan 0.000 0.468 214 D N 0.057 120.494 120.400 0.061 0.000 2.479 214 D HA 0.046 4.687 4.640 0.001 0.000 0.246 214 D C 0.623 176.952 176.300 0.048 0.000 1.336 214 D CA -0.298 53.732 54.000 0.049 0.000 0.967 214 D CB 1.317 42.148 40.800 0.052 0.000 1.275 214 D HN -0.003 nan 8.370 nan 0.000 0.577 215 M N 4.267 123.882 119.600 0.025 0.000 2.082 215 M HA -0.166 4.314 4.480 0.001 0.000 0.258 215 M C 1.827 178.102 176.300 -0.042 0.000 1.069 215 M CA 2.378 57.673 55.300 -0.010 0.000 1.102 215 M CB -0.420 32.167 32.600 -0.022 0.000 1.336 215 M HN 0.485 nan 8.290 nan 0.000 0.404 216 A N -0.110 122.699 122.820 -0.018 0.000 1.883 216 A HA -0.189 4.131 4.320 0.001 0.000 0.217 216 A C 2.070 179.668 177.584 0.023 0.000 1.186 216 A CA 1.936 53.965 52.037 -0.013 0.000 0.624 216 A CB -0.672 18.329 19.000 0.001 0.000 0.822 216 A HN 0.476 nan 8.150 nan 0.000 0.444 217 K N 0.053 120.486 120.400 0.056 0.000 2.057 217 K HA -0.085 4.236 4.320 0.001 0.000 0.207 217 K C 2.366 179.053 176.600 0.146 0.000 1.049 217 K CA 1.462 57.814 56.287 0.109 0.000 0.931 217 K CB -1.007 31.556 32.500 0.106 0.000 0.714 217 K HN 0.467 nan 8.250 nan 0.000 0.440 218 S N 0.836 116.609 115.700 0.122 0.000 2.345 218 S HA -0.010 4.460 4.470 0.001 0.000 0.220 218 S C 2.005 176.739 174.600 0.223 0.000 1.031 218 S CA 0.683 59.009 58.200 0.210 0.000 0.996 218 S CB -0.180 63.172 63.200 0.252 0.000 0.882 218 S HN 0.207 nan 8.310 nan 0.000 0.445 219 L N 1.586 122.774 121.223 -0.058 0.000 2.079 219 L HA -0.154 4.186 4.340 0.001 0.000 0.210 219 L C 2.684 179.552 176.870 -0.004 0.000 1.081 219 L CA 1.987 56.714 54.840 -0.189 0.000 0.752 219 L CB -0.881 40.975 42.059 -0.339 0.000 0.896 219 L HN 0.629 nan 8.230 nan 0.000 0.433 220 E N -0.068 120.160 120.200 0.047 0.000 2.204 220 E HA -0.263 4.087 4.350 0.001 0.000 0.194 220 E C 2.156 178.799 176.600 0.071 0.000 0.989 220 E CA 1.061 57.502 56.400 0.068 0.000 0.824 220 E CB -0.507 29.256 29.700 0.104 0.000 0.756 220 E HN 0.448 nan 8.360 nan 0.000 0.477 221 F N 0.957 120.840 119.950 -0.111 0.000 2.084 221 F HA -0.119 4.408 4.527 0.000 0.000 0.296 221 F C 1.676 177.218 175.800 -0.431 0.000 1.111 221 F CA 1.283 58.999 58.000 -0.473 0.000 1.224 221 F CB -0.260 38.303 39.000 -0.729 0.000 0.991 221 F HN -0.116 nan 8.300 nan 0.000 0.471 222 Y N 0.528 120.837 120.300 0.015 0.000 2.293 222 Y HA -0.067 4.484 4.550 0.001 0.000 0.291 222 Y C 2.555 178.397 175.900 -0.097 0.000 1.137 222 Y CA 1.397 59.493 58.100 -0.007 0.000 1.202 222 Y CB -0.574 38.100 38.460 0.356 0.000 0.990 222 Y HN -0.019 nan 8.280 nan 0.000 0.537 223 R N 0.153 120.662 120.500 0.014 0.000 2.148 223 R HA -0.115 4.225 4.340 0.001 0.000 0.227 223 R C 1.909 178.155 176.300 -0.090 0.000 1.103 223 R CA 0.957 57.048 56.100 -0.016 0.000 0.983 223 R CB -0.102 30.186 30.300 -0.021 0.000 0.874 223 R HN 0.287 nan 8.270 nan 0.000 0.451 224 K N 0.327 120.607 120.400 -0.200 0.000 2.365 224 K HA -0.034 4.286 4.320 0.001 0.000 0.199 224 K C 1.171 177.587 176.600 -0.307 0.000 1.045 224 K CA 0.720 56.862 56.287 -0.242 0.000 0.962 224 K CB 0.215 32.530 32.500 -0.309 0.000 0.759 224 K HN 0.200 nan 8.250 nan 0.000 0.469 225 L N -0.065 120.923 121.223 -0.391 0.000 2.741 225 L HA 0.160 4.501 4.340 0.001 0.000 0.237 225 L C 0.804 177.576 176.870 -0.163 0.000 1.178 225 L CA -0.055 54.516 54.840 -0.449 0.000 0.973 225 L CB 0.504 41.963 42.059 -1.001 0.000 1.255 225 L HN 0.309 nan 8.230 nan 0.000 0.498 226 G N -0.114 108.646 108.800 -0.067 0.000 2.159 226 G HA2 -0.251 3.710 3.960 0.001 0.000 0.256 226 G HA3 -0.251 3.710 3.960 0.001 0.000 0.256 226 G C 0.239 175.189 174.900 0.083 0.000 0.977 226 G CA 0.063 45.167 45.100 0.006 0.000 0.652 226 G HN 0.115 nan 8.290 nan 0.000 0.531 227 V N 2.153 122.158 119.914 0.152 0.000 2.470 227 V HA 0.284 4.405 4.120 0.001 0.000 0.276 227 V C 0.689 176.853 176.094 0.116 0.000 1.040 227 V CA -0.478 61.944 62.300 0.204 0.000 1.008 227 V CB 1.212 33.258 31.823 0.370 0.000 0.990 227 V HN 0.402 nan 8.190 nan 0.000 0.477 228 E N 6.363 126.617 120.200 0.090 0.000 2.104 228 E HA 0.376 4.727 4.350 0.001 0.000 0.278 228 E C -0.756 175.867 176.600 0.039 0.000 1.127 228 E CA 0.083 56.513 56.400 0.050 0.000 0.897 228 E CB 0.848 30.572 29.700 0.041 0.000 1.043 228 E HN 0.549 nan 8.360 nan 0.000 0.410 229 I N 4.205 124.774 120.570 -0.001 0.000 2.478 229 I HA 0.225 4.396 4.170 0.001 0.000 0.287 229 I C -2.386 173.701 176.117 -0.049 0.000 1.042 229 I CA -2.620 58.651 61.300 -0.048 0.000 1.067 229 I CB 1.970 39.876 38.000 -0.156 0.000 1.233 229 I HN 0.154 nan 8.210 nan 0.000 0.431 230 P HA 0.045 nan 4.420 nan 0.000 0.265 230 P C 0.619 177.893 177.300 -0.042 0.000 1.193 230 P CA -0.007 63.076 63.100 -0.028 0.000 0.765 230 P CB 0.942 32.632 31.700 -0.015 0.000 0.823 231 A N 4.112 126.914 122.820 -0.031 0.000 1.940 231 A HA -0.213 4.107 4.320 0.001 0.000 0.219 231 A C 1.755 179.320 177.584 -0.032 0.000 1.176 231 A CA 1.572 53.590 52.037 -0.032 0.000 0.631 231 A CB -0.864 18.124 19.000 -0.020 0.000 0.814 231 A HN 0.691 nan 8.150 nan 0.000 0.446 232 E N 0.263 120.449 120.200 -0.024 0.000 2.418 232 E HA 0.033 4.383 4.350 0.001 0.000 0.197 232 E C 1.644 178.229 176.600 -0.024 0.000 1.026 232 E CA 0.912 57.301 56.400 -0.018 0.000 0.862 232 E CB -0.515 29.180 29.700 -0.008 0.000 0.799 232 E HN 0.519 nan 8.360 nan 0.000 0.518 233 A N 1.588 124.383 122.820 -0.043 0.000 2.121 233 A HA -0.139 4.181 4.320 0.001 0.000 0.218 233 A C 1.498 179.038 177.584 -0.073 0.000 1.154 233 A CA 1.246 53.248 52.037 -0.059 0.000 0.679 233 A CB -0.308 18.632 19.000 -0.100 0.000 0.795 233 A HN 0.068 nan 8.150 nan 0.000 0.458 234 D N 0.079 120.439 120.400 -0.067 0.000 2.182 234 D HA -0.070 4.570 4.640 0.001 0.000 0.201 234 D C 1.521 177.801 176.300 -0.033 0.000 0.986 234 D CA 1.614 55.579 54.000 -0.059 0.000 0.847 234 D CB -0.050 40.726 40.800 -0.040 0.000 0.942 234 D HN 0.380 nan 8.370 nan 0.000 0.467 235 S N -0.524 115.163 115.700 -0.020 0.000 2.597 235 S HA 0.432 4.903 4.470 0.001 0.000 0.224 235 S C 0.457 175.059 174.600 0.003 0.000 0.955 235 S CA -0.375 57.821 58.200 -0.006 0.000 0.933 235 S CB 0.674 63.873 63.200 -0.003 0.000 0.788 235 S HN 0.274 nan 8.310 nan 0.000 0.488 236 A N 2.778 125.600 122.820 0.003 0.000 2.295 236 A HA 0.647 4.967 4.320 0.001 0.000 0.318 236 A C -1.631 175.977 177.584 0.042 0.000 1.134 236 A CA -1.646 50.408 52.037 0.027 0.000 0.827 236 A CB 0.691 19.711 19.000 0.035 0.000 1.136 236 A HN 0.119 nan 8.150 nan 0.000 0.493 237 P HA 0.038 nan 4.420 nan 0.000 0.240 237 P C -0.146 177.245 177.300 0.152 0.000 1.190 237 P CA 1.111 64.258 63.100 0.079 0.000 0.781 237 P CB 0.035 31.773 31.700 0.063 0.000 0.931 238 H N -1.357 117.743 119.070 0.050 0.000 2.954 238 H HA 0.550 5.106 4.556 0.000 0.000 0.361 238 H C -1.317 174.075 175.328 0.105 0.000 1.122 238 H CA -0.226 55.873 56.048 0.084 0.000 1.217 238 H CB 1.478 31.277 29.762 0.062 0.000 1.776 238 H HN -0.345 nan 8.280 nan 0.000 0.533 239 T N 3.896 118.274 114.554 -0.294 0.000 2.906 239 T HA 0.409 4.760 4.350 0.001 0.000 0.295 239 T C -0.994 173.685 174.700 -0.035 0.000 1.061 239 T CA -0.856 61.189 62.100 -0.093 0.000 1.000 239 T CB 1.915 70.749 68.868 -0.056 0.000 1.103 239 T HN 0.633 nan 8.240 nan 0.000 0.486 240 E N 0.224 120.489 120.200 0.109 0.000 2.340 240 E HA 0.697 5.047 4.350 0.001 0.000 0.273 240 E C -1.424 175.324 176.600 0.246 0.000 0.891 240 E CA -1.000 55.499 56.400 0.165 0.000 0.757 240 E CB 2.307 32.072 29.700 0.108 0.000 1.231 240 E HN 0.721 nan 8.360 nan 0.000 0.439 241 A N 1.895 124.859 122.820 0.240 0.000 2.381 241 A HA 0.520 4.840 4.320 0.001 0.000 0.299 241 A C -1.021 176.625 177.584 0.103 0.000 1.049 241 A CA -0.590 51.566 52.037 0.199 0.000 0.715 241 A CB 1.183 20.375 19.000 0.320 0.000 1.222 241 A HN 0.310 nan 8.150 nan 0.000 0.428 242 V N 4.190 124.151 119.914 0.077 0.000 2.461 242 V HA 0.332 4.452 4.120 0.001 0.000 0.275 242 V C 0.329 176.446 176.094 0.038 0.000 1.047 242 V CA 0.170 62.500 62.300 0.049 0.000 0.955 242 V CB 0.372 32.220 31.823 0.041 0.000 0.988 242 V HN 0.766 nan 8.190 nan 0.000 0.471 243 L N 2.571 123.809 121.223 0.025 0.000 2.491 243 L HA 0.596 4.937 4.340 0.001 0.000 0.264 243 L C -0.007 176.865 176.870 0.004 0.000 1.053 243 L CA -1.205 53.639 54.840 0.006 0.000 0.858 243 L CB 0.620 42.669 42.059 -0.016 0.000 1.519 243 L HN 0.413 nan 8.230 nan 0.000 0.508 244 D N 0.460 120.854 120.400 -0.010 0.000 2.533 244 D HA 0.297 4.937 4.640 0.001 0.000 0.236 244 D C 0.910 177.213 176.300 0.006 0.000 1.137 244 D CA 1.884 55.880 54.000 -0.006 0.000 0.867 244 D CB 0.514 41.304 40.800 -0.016 0.000 1.170 244 D HN 0.807 nan 8.370 nan 0.000 0.474 245 G N 1.787 110.592 108.800 0.008 0.000 2.184 245 G HA2 -0.204 3.757 3.960 0.001 0.000 0.264 245 G HA3 -0.204 3.757 3.960 0.001 0.000 0.264 245 G C 1.130 176.038 174.900 0.014 0.000 0.975 245 G CA 0.324 45.431 45.100 0.012 0.000 0.642 245 G HN 1.438 nan 8.290 nan 0.000 0.536 246 G N -0.987 107.823 108.800 0.016 0.000 2.213 246 G HA2 -0.222 3.738 3.960 0.001 0.000 0.236 246 G HA3 -0.222 3.738 3.960 0.001 0.000 0.236 246 G C 0.513 175.426 174.900 0.022 0.000 0.991 246 G CA 0.311 45.421 45.100 0.017 0.000 0.629 246 G HN 1.300 nan 8.290 nan 0.000 0.517 247 I N 1.214 121.804 120.570 0.033 0.000 2.692 247 I HA 0.305 4.476 4.170 0.001 0.000 0.284 247 I C 1.116 177.264 176.117 0.052 0.000 1.159 247 I CA 0.184 61.516 61.300 0.054 0.000 1.423 247 I CB 0.578 38.645 38.000 0.111 0.000 1.380 247 I HN 0.107 nan 8.210 nan 0.000 0.580 248 R N 4.317 124.845 120.500 0.046 0.000 2.711 248 R HA 0.599 4.940 4.340 0.001 0.000 0.284 248 R C -1.283 175.018 176.300 0.003 0.000 0.968 248 R CA -0.989 55.125 56.100 0.024 0.000 0.924 248 R CB 1.928 32.238 30.300 0.017 0.000 1.162 248 R HN 0.341 nan 8.270 nan 0.000 0.465 249 L N 1.787 122.953 121.223 -0.094 0.000 2.307 249 L HA 0.738 5.079 4.340 0.001 0.000 0.284 249 L C -1.100 175.448 176.870 -0.538 0.000 1.023 249 L CA -0.072 54.578 54.840 -0.315 0.000 0.810 249 L CB 1.547 43.349 42.059 -0.429 0.000 1.231 249 L HN 0.779 nan 8.230 nan 0.000 0.423 250 A N 4.686 127.135 122.820 -0.619 0.000 2.423 250 A HA 0.851 5.171 4.320 0.001 0.000 0.304 250 A C -1.731 175.472 177.584 -0.636 0.000 1.104 250 A CA -0.635 51.110 52.037 -0.487 0.000 0.757 250 A CB 1.218 20.101 19.000 -0.195 0.000 1.313 250 A HN 0.734 nan 8.150 nan 0.000 0.423 251 W N 0.767 121.929 121.300 -0.230 0.000 2.883 251 W HA 0.465 5.124 4.660 -0.001 0.000 0.335 251 W C -1.489 174.954 176.519 -0.126 0.000 1.083 251 W CA -0.493 56.767 57.345 -0.142 0.000 1.233 251 W CB 2.272 31.665 29.460 -0.111 0.000 1.412 251 W HN 0.625 nan 8.180 nan 0.000 0.490 252 D N 1.625 122.112 120.400 0.146 0.000 2.863 252 D HA 0.150 4.791 4.640 0.001 0.000 0.245 252 D C 0.253 176.571 176.300 0.030 0.000 1.211 252 D CA -0.129 53.938 54.000 0.111 0.000 0.888 252 D CB 2.624 43.481 40.800 0.095 0.000 1.483 252 D HN 0.182 nan 8.370 nan 0.000 0.533 253 T N -1.656 112.911 114.554 0.022 0.000 2.855 253 T HA 0.073 4.423 4.350 0.001 0.000 0.314 253 T C 1.659 176.267 174.700 -0.152 0.000 1.077 253 T CA -0.593 61.484 62.100 -0.039 0.000 1.095 253 T CB 0.823 69.681 68.868 -0.017 0.000 0.987 253 T HN 0.074 nan 8.240 nan 0.000 0.546 254 V N 2.077 121.853 119.914 -0.230 0.000 2.392 254 V HA -0.151 3.969 4.120 0.001 0.000 0.249 254 V C 2.686 178.621 176.094 -0.264 0.000 1.059 254 V CA 2.200 64.241 62.300 -0.431 0.000 1.051 254 V CB -1.104 30.486 31.823 -0.388 0.000 0.658 254 V HN 0.906 nan 8.190 nan 0.000 0.455 255 E N -0.055 120.066 120.200 -0.131 0.000 2.077 255 E HA -0.162 4.188 4.350 0.001 0.000 0.193 255 E C 2.294 178.846 176.600 -0.080 0.000 0.989 255 E CA 1.810 58.163 56.400 -0.079 0.000 0.800 255 E CB -0.580 29.094 29.700 -0.043 0.000 0.746 255 E HN 0.559 nan 8.360 nan 0.000 0.452 256 T N 0.409 114.924 114.554 -0.065 0.000 2.684 256 T HA -0.154 4.197 4.350 0.001 0.000 0.267 256 T C 2.026 176.710 174.700 -0.027 0.000 1.036 256 T CA 1.327 63.412 62.100 -0.026 0.000 1.148 256 T CB -0.357 68.523 68.868 0.020 0.000 0.863 256 T HN -0.033 nan 8.240 nan 0.000 0.436 257 V N 1.374 121.226 119.914 -0.103 0.000 2.295 257 V HA -0.142 3.978 4.120 0.001 0.000 0.246 257 V C 2.482 178.535 176.094 -0.068 0.000 1.049 257 V CA 1.594 63.818 62.300 -0.126 0.000 1.024 257 V CB -0.531 31.048 31.823 -0.407 0.000 0.648 257 V HN 0.373 nan 8.190 nan 0.000 0.447 258 R N -0.291 120.148 120.500 -0.102 0.000 2.341 258 R HA -0.082 4.259 4.340 0.001 0.000 0.213 258 R C 2.471 178.746 176.300 -0.043 0.000 1.082 258 R CA 0.909 57.004 56.100 -0.009 0.000 1.017 258 R CB -0.320 29.989 30.300 0.014 0.000 0.860 258 R HN 0.419 nan 8.270 nan 0.000 0.473 259 S N -0.068 115.566 115.700 -0.110 0.000 2.348 259 S HA -0.115 4.356 4.470 0.001 0.000 0.221 259 S C 0.823 175.201 174.600 -0.369 0.000 1.033 259 S CA 1.156 59.186 58.200 -0.284 0.000 1.010 259 S CB -0.025 62.920 63.200 -0.425 0.000 0.891 259 S HN 0.373 nan 8.310 nan 0.000 0.442 260 Y N 0.446 120.743 120.300 -0.005 0.000 2.625 260 Y HA 0.397 4.947 4.550 0.000 0.000 0.285 260 Y C 0.039 175.955 175.900 0.026 0.000 1.168 260 Y CA -0.337 57.766 58.100 0.004 0.000 1.250 260 Y CB 0.587 39.042 38.460 -0.007 0.000 1.130 260 Y HN 0.056 nan 8.280 nan 0.000 0.526 261 D N -0.828 119.645 120.400 0.123 0.000 3.171 261 D HA 0.113 4.753 4.640 0.001 0.000 0.240 261 D C -2.600 173.784 176.300 0.139 0.000 1.432 261 D CA -1.275 52.812 54.000 0.146 0.000 0.892 261 D CB 0.811 41.733 40.800 0.203 0.000 1.499 261 D HN -0.077 nan 8.370 nan 0.000 0.597 262 P HA -0.077 nan 4.420 nan 0.000 0.225 262 P C 0.998 178.366 177.300 0.113 0.000 1.148 262 P CA 0.943 64.090 63.100 0.078 0.000 0.779 262 P CB 0.359 32.082 31.700 0.039 0.000 0.780 263 E N -1.667 118.607 120.200 0.124 0.000 2.112 263 E HA -0.141 4.209 4.350 0.001 0.000 0.190 263 E C 0.575 177.264 176.600 0.148 0.000 0.979 263 E CA -0.198 56.265 56.400 0.105 0.000 0.814 263 E CB -0.643 29.099 29.700 0.069 0.000 0.762 263 E HN 0.217 nan 8.360 nan 0.000 0.460 264 W N 3.017 124.329 121.300 0.020 0.000 2.635 264 W HA -0.205 4.456 4.660 0.002 0.000 0.329 264 W C -0.003 176.529 176.519 0.022 0.000 1.004 264 W CA 1.368 58.727 57.345 0.024 0.000 1.150 264 W CB 0.240 29.718 29.460 0.029 0.000 1.098 264 W HN 0.038 nan 8.180 nan 0.000 0.553 265 Q N 4.397 123.886 119.800 -0.517 0.000 2.323 265 Q HA 0.547 4.887 4.340 0.001 0.000 0.271 265 Q C -0.278 175.136 176.000 -0.977 0.000 1.048 265 Q CA -0.826 54.724 55.803 -0.422 0.000 0.792 265 Q CB 1.891 30.491 28.738 -0.230 0.000 1.280 265 Q HN 0.601 nan 8.270 nan 0.000 0.441 266 A N 4.293 126.764 122.820 -0.582 0.000 2.580 266 A HA 0.192 4.513 4.320 0.001 0.000 0.244 266 A C -1.938 175.429 177.584 -0.362 0.000 1.045 266 A CA -0.411 51.372 52.037 -0.424 0.000 0.761 266 A CB -0.573 18.445 19.000 0.030 0.000 0.962 266 A HN 0.479 nan 8.150 nan 0.000 0.512 267 P HA 0.571 nan 4.420 nan 0.000 0.282 267 P C -0.476 176.780 177.300 -0.072 0.000 1.287 267 P CA -0.143 62.845 63.100 -0.186 0.000 0.792 267 P CB 1.067 32.681 31.700 -0.143 0.000 1.163 268 T N -4.261 110.264 114.554 -0.048 0.000 2.956 268 T HA 0.689 5.040 4.350 0.001 0.000 0.312 268 T C -0.152 174.548 174.700 -0.001 0.000 1.151 268 T CA -0.081 62.011 62.100 -0.013 0.000 1.024 268 T CB 1.287 70.147 68.868 -0.014 0.000 1.140 268 T HN 0.910 nan 8.240 nan 0.000 0.473 269 G N 0.393 109.204 108.800 0.019 0.000 2.343 269 G HA2 0.448 4.408 3.960 0.001 0.000 0.562 269 G HA3 0.448 4.408 3.960 0.001 0.000 0.562 269 G C 0.039 174.969 174.900 0.050 0.000 1.269 269 G CA -0.138 44.980 45.100 0.029 0.000 1.011 269 G HN 1.384 nan 8.290 nan 0.000 0.498 270 G N -0.528 108.309 108.800 0.062 0.000 2.683 270 G HA2 0.543 4.504 3.960 0.001 0.000 0.260 270 G HA3 0.543 4.504 3.960 0.001 0.000 0.260 270 G C 0.482 175.458 174.900 0.126 0.000 1.238 270 G CA 0.480 45.647 45.100 0.112 0.000 0.934 270 G HN 1.535 nan 8.290 nan 0.000 0.534 271 H N -0.975 118.117 119.070 0.036 0.000 2.505 271 H HA 0.415 4.971 4.556 0.000 0.000 0.351 271 H C 0.313 175.696 175.328 0.093 0.000 1.151 271 H CA -0.732 55.359 56.048 0.072 0.000 1.339 271 H CB 1.413 31.214 29.762 0.065 0.000 1.483 271 H HN 0.444 nan 8.280 nan 0.000 0.558 272 R N 1.154 121.700 120.500 0.077 0.000 2.373 272 R HA 0.144 4.484 4.340 0.001 0.000 0.221 272 R C -0.611 175.815 176.300 0.210 0.000 0.893 272 R CA -0.090 56.034 56.100 0.040 0.000 1.049 272 R CB 0.593 30.942 30.300 0.081 0.000 1.119 272 R HN 0.548 nan 8.270 nan 0.000 0.535 273 F N 0.325 120.357 119.950 0.137 0.000 2.581 273 F HA 0.613 5.141 4.527 0.000 0.000 0.311 273 F C -1.768 174.185 175.800 0.256 0.000 1.113 273 F CA -0.847 57.257 58.000 0.173 0.000 0.935 273 F CB 1.734 40.811 39.000 0.128 0.000 1.232 273 F HN -0.143 nan 8.300 nan 0.000 0.445 274 A N 6.137 128.657 122.820 -0.500 0.000 2.475 274 A HA 0.837 5.157 4.320 0.001 0.000 0.301 274 A C -1.708 175.444 177.584 -0.721 0.000 1.059 274 A CA -0.730 51.032 52.037 -0.459 0.000 0.710 274 A CB 1.472 20.411 19.000 -0.101 0.000 1.288 274 A HN 0.722 nan 8.150 nan 0.000 0.408 275 I N 1.509 121.841 120.570 -0.397 0.000 2.389 275 I HA 0.549 4.720 4.170 0.001 0.000 0.288 275 I C 0.356 176.484 176.117 0.018 0.000 0.999 275 I CA -0.459 60.691 61.300 -0.250 0.000 1.129 275 I CB 1.931 39.914 38.000 -0.028 0.000 1.288 275 I HN 0.717 nan 8.210 nan 0.000 0.444 276 A N 6.881 129.685 122.820 -0.026 0.000 2.271 276 A HA 0.743 5.063 4.320 0.001 0.000 0.317 276 A C -1.056 176.636 177.584 0.181 0.000 1.245 276 A CA -0.264 51.891 52.037 0.198 0.000 0.857 276 A CB 0.245 19.362 19.000 0.195 0.000 1.175 276 A HN 0.520 nan 8.150 nan 0.000 0.512 277 F N 1.192 121.236 119.950 0.157 0.000 2.415 277 F HA 0.374 4.902 4.527 0.000 0.000 0.348 277 F C 0.744 176.297 175.800 -0.412 0.000 1.119 277 F CA -0.182 57.763 58.000 -0.090 0.000 1.069 277 F CB 1.622 40.539 39.000 -0.139 0.000 1.124 277 F HN 0.686 nan 8.300 nan 0.000 0.472 278 E N 3.507 123.370 120.200 -0.561 0.000 2.216 278 E HA 0.409 4.759 4.350 0.001 0.000 0.279 278 E C -1.455 174.756 176.600 -0.648 0.000 0.997 278 E CA -0.411 55.371 56.400 -1.028 0.000 0.817 278 E CB 0.856 30.102 29.700 -0.756 0.000 1.096 278 E HN 0.387 nan 8.360 nan 0.000 0.393 279 F N 3.747 123.442 119.950 -0.425 0.000 2.523 279 F HA 0.325 4.853 4.527 0.001 0.000 0.329 279 F C -1.161 174.548 175.800 -0.152 0.000 1.061 279 F CA -1.975 55.900 58.000 -0.209 0.000 0.967 279 F CB 1.286 40.187 39.000 -0.166 0.000 1.218 279 F HN 0.451 nan 8.300 nan 0.000 0.480 280 P HA -0.069 nan 4.420 nan 0.000 0.220 280 P C -0.775 176.550 177.300 0.042 0.000 1.148 280 P CA 1.367 64.486 63.100 0.032 0.000 0.803 280 P CB -0.024 31.692 31.700 0.027 0.000 0.782 281 D N -3.798 116.639 120.400 0.062 0.000 2.615 281 D HA 0.161 4.801 4.640 0.001 0.000 0.267 281 D C 0.806 177.111 176.300 0.009 0.000 1.236 281 D CA -0.534 53.484 54.000 0.029 0.000 0.839 281 D CB -0.017 40.793 40.800 0.016 0.000 1.380 281 D HN -0.241 nan 8.370 nan 0.000 0.433 282 T N -2.911 111.634 114.554 -0.015 0.000 2.821 282 T HA -0.043 4.308 4.350 0.001 0.000 0.267 282 T C 1.961 176.611 174.700 -0.084 0.000 1.046 282 T CA 1.029 63.099 62.100 -0.050 0.000 1.139 282 T CB -0.656 68.186 68.868 -0.043 0.000 0.871 282 T HN 0.548 nan 8.240 nan 0.000 0.454 283 A N 1.533 124.318 122.820 -0.059 0.000 1.972 283 A HA -0.006 4.314 4.320 0.001 0.000 0.219 283 A C 2.656 180.180 177.584 -0.099 0.000 1.169 283 A CA 1.769 53.767 52.037 -0.065 0.000 0.635 283 A CB -1.055 17.923 19.000 -0.037 0.000 0.810 283 A HN 0.522 nan 8.150 nan 0.000 0.446 284 S N -0.659 114.978 115.700 -0.104 0.000 2.423 284 S HA -0.088 4.382 4.470 0.001 0.000 0.231 284 S C 1.850 176.160 174.600 -0.483 0.000 1.014 284 S CA 1.231 59.338 58.200 -0.155 0.000 0.965 284 S CB -0.289 62.935 63.200 0.040 0.000 0.785 284 S HN 0.384 nan 8.310 nan 0.000 0.495 285 V N 1.974 121.575 119.914 -0.522 0.000 2.270 285 V HA -0.182 3.938 4.120 0.001 0.000 0.245 285 V C 1.898 177.781 176.094 -0.352 0.000 1.043 285 V CA 1.978 63.887 62.300 -0.652 0.000 1.014 285 V CB -0.818 30.770 31.823 -0.393 0.000 0.645 285 V HN 0.366 nan 8.190 nan 0.000 0.447 286 D N -0.233 120.041 120.400 -0.209 0.000 2.123 286 D HA -0.191 4.449 4.640 0.001 0.000 0.196 286 D C 2.149 178.419 176.300 -0.051 0.000 0.992 286 D CA 1.282 55.219 54.000 -0.104 0.000 0.833 286 D CB -0.215 40.536 40.800 -0.082 0.000 0.954 286 D HN 0.234 nan 8.370 nan 0.000 0.455 287 K N 1.124 121.467 120.400 -0.096 0.000 2.026 287 K HA -0.152 4.169 4.320 0.001 0.000 0.208 287 K C 1.801 178.362 176.600 -0.066 0.000 1.048 287 K CA 1.399 57.648 56.287 -0.063 0.000 0.929 287 K CB -0.211 32.249 32.500 -0.066 0.000 0.713 287 K HN -0.134 nan 8.250 nan 0.000 0.439 288 K N -0.559 119.752 120.400 -0.150 0.000 2.097 288 K HA -0.141 4.179 4.320 0.001 0.000 0.206 288 K C 2.157 178.716 176.600 -0.069 0.000 1.049 288 K CA 1.475 57.682 56.287 -0.134 0.000 0.933 288 K CB -0.779 31.572 32.500 -0.248 0.000 0.717 288 K HN 0.316 nan 8.250 nan 0.000 0.442 289 Y N 0.182 120.384 120.300 -0.162 0.000 2.145 289 Y HA -0.187 4.363 4.550 0.001 0.000 0.286 289 Y C 1.952 177.836 175.900 -0.026 0.000 1.145 289 Y CA 2.068 60.122 58.100 -0.076 0.000 1.148 289 Y CB -0.499 37.923 38.460 -0.063 0.000 0.981 289 Y HN 0.130 nan 8.280 nan 0.000 0.507 290 A N 0.024 122.925 122.820 0.135 0.000 1.902 290 A HA -0.227 4.093 4.320 0.001 0.000 0.217 290 A C 2.231 179.805 177.584 -0.017 0.000 1.181 290 A CA 1.800 53.877 52.037 0.067 0.000 0.623 290 A CB -0.895 18.148 19.000 0.073 0.000 0.818 290 A HN 0.660 nan 8.150 nan 0.000 0.443 291 E N 0.011 120.197 120.200 -0.024 0.000 2.051 291 E HA -0.172 4.179 4.350 0.001 0.000 0.192 291 E C 1.952 178.539 176.600 -0.022 0.000 0.991 291 E CA 1.214 57.598 56.400 -0.028 0.000 0.799 291 E CB -0.232 29.449 29.700 -0.031 0.000 0.748 291 E HN 0.620 nan 8.360 nan 0.000 0.449 292 L N 0.503 121.704 121.223 -0.036 0.000 2.046 292 L HA -0.155 4.186 4.340 0.001 0.000 0.208 292 L C 2.607 179.515 176.870 0.064 0.000 1.077 292 L CA 0.685 55.573 54.840 0.079 0.000 0.747 292 L CB -0.306 41.744 42.059 -0.014 0.000 0.896 292 L HN 0.113 nan 8.230 nan 0.000 0.432 293 V N -0.092 119.755 119.914 -0.111 0.000 2.515 293 V HA -0.295 3.825 4.120 0.001 0.000 0.250 293 V C 2.060 178.106 176.094 -0.080 0.000 1.058 293 V CA 2.077 64.303 62.300 -0.124 0.000 1.064 293 V CB -0.423 31.280 31.823 -0.200 0.000 0.675 293 V HN 0.462 nan 8.190 nan 0.000 0.461 294 D N 0.224 120.585 120.400 -0.064 0.000 2.224 294 D HA -0.051 4.589 4.640 0.001 0.000 0.205 294 D C 1.952 178.195 176.300 -0.094 0.000 0.965 294 D CA 1.066 55.030 54.000 -0.060 0.000 0.852 294 D CB -0.058 40.719 40.800 -0.038 0.000 0.947 294 D HN 0.390 nan 8.370 nan 0.000 0.494 295 A N -0.851 121.900 122.820 -0.115 0.000 2.235 295 A HA 0.416 4.736 4.320 0.001 0.000 0.208 295 A C 1.822 179.133 177.584 -0.454 0.000 1.172 295 A CA 1.014 52.920 52.037 -0.219 0.000 0.786 295 A CB -0.473 18.455 19.000 -0.120 0.000 0.804 295 A HN 0.425 nan 8.150 nan 0.000 0.479 296 G N -2.739 105.859 108.800 -0.337 0.000 2.159 296 G HA2 -0.239 3.721 3.960 0.001 0.000 0.227 296 G HA3 -0.239 3.721 3.960 0.001 0.000 0.227 296 G C -0.067 174.646 174.900 -0.312 0.000 0.986 296 G CA 0.135 45.043 45.100 -0.321 0.000 0.651 296 G HN 0.371 nan 8.290 nan 0.000 0.523 297 Y N 0.610 120.908 120.300 -0.002 0.000 2.316 297 Y HA 0.527 5.078 4.550 0.001 0.000 0.324 297 Y C 0.954 176.837 175.900 -0.029 0.000 1.267 297 Y CA -0.961 57.147 58.100 0.013 0.000 1.311 297 Y CB 0.616 39.150 38.460 0.125 0.000 1.267 297 Y HN 0.221 nan 8.280 nan 0.000 0.516 298 E N 0.986 121.280 120.200 0.156 0.000 2.220 298 E HA 0.241 4.591 4.350 0.001 0.000 0.272 298 E C -0.150 176.491 176.600 0.069 0.000 1.099 298 E CA -0.337 56.113 56.400 0.084 0.000 0.907 298 E CB 0.147 29.890 29.700 0.072 0.000 1.022 298 E HN 0.848 nan 8.360 nan 0.000 0.428 299 G N 3.680 112.497 108.800 0.027 0.000 2.391 299 G HA2 0.016 3.977 3.960 0.001 0.000 0.305 299 G HA3 0.016 3.977 3.960 0.001 0.000 0.305 299 G C 0.167 175.235 174.900 0.280 0.000 1.072 299 G CA -0.317 44.796 45.100 0.022 0.000 1.016 299 G HN 0.713 nan 8.290 nan 0.000 0.418 300 H N 2.823 122.033 119.070 0.233 0.000 2.306 300 H HA 0.249 4.805 4.556 0.001 0.000 0.307 300 H C 0.523 175.978 175.328 0.211 0.000 1.061 300 H CA 1.042 57.206 56.048 0.194 0.000 1.359 300 H CB 0.161 30.020 29.762 0.161 0.000 1.407 300 H HN 0.321 nan 8.280 nan 0.000 0.517 301 L N 2.492 123.859 121.223 0.240 0.000 2.441 301 L HA 0.262 4.603 4.340 0.001 0.000 0.270 301 L C -0.505 176.427 176.870 0.103 0.000 0.973 301 L CA -1.024 53.862 54.840 0.077 0.000 0.842 301 L CB 2.154 44.246 42.059 0.055 0.000 1.239 301 L HN 0.264 nan 8.230 nan 0.000 0.406 302 K N 2.313 122.668 120.400 -0.075 0.000 2.276 302 K HA 0.342 4.663 4.320 0.001 0.000 0.259 302 K C -2.549 173.940 176.600 -0.186 0.000 1.001 302 K CA -1.574 54.453 56.287 -0.433 0.000 0.927 302 K CB -0.149 32.223 32.500 -0.214 0.000 0.969 302 K HN 0.111 nan 8.250 nan 0.000 0.490 303 P HA -0.087 nan 4.420 nan 0.000 0.263 303 P C -1.262 176.131 177.300 0.154 0.000 1.175 303 P CA 0.374 63.418 63.100 -0.094 0.000 0.761 303 P CB 0.059 31.640 31.700 -0.198 0.000 0.794 304 W N 1.795 123.025 121.300 -0.116 0.000 3.066 304 W HA 0.397 5.057 4.660 0.001 0.000 0.330 304 W C -1.666 174.781 176.519 -0.119 0.000 1.253 304 W CA -0.793 56.486 57.345 -0.111 0.000 1.187 304 W CB 0.734 30.127 29.460 -0.111 0.000 1.434 304 W HN 0.102 nan 8.180 nan 0.000 0.572 305 N N 2.402 121.056 118.700 -0.077 0.000 2.482 305 N HA 0.416 5.157 4.740 0.001 0.000 0.242 305 N C -0.044 175.234 175.510 -0.387 0.000 1.100 305 N CA -0.263 52.634 53.050 -0.254 0.000 0.946 305 N CB 1.023 39.447 38.487 -0.106 0.000 1.227 305 N HN 0.614 nan 8.380 nan 0.000 0.508 306 A N 1.435 123.688 122.820 -0.945 0.000 2.483 306 A HA 0.036 4.356 4.320 0.001 0.000 0.238 306 A C 1.668 178.799 177.584 -0.755 0.000 1.070 306 A CA -0.435 50.898 52.037 -1.172 0.000 0.770 306 A CB 0.308 17.756 19.000 -2.586 0.000 1.008 306 A HN 0.582 nan 8.150 nan 0.000 0.497 307 V N -1.151 118.504 119.914 -0.431 0.000 2.867 307 V HA -0.199 3.921 4.120 0.001 0.000 0.260 307 V C 1.454 177.525 176.094 -0.038 0.000 1.099 307 V CA 1.840 64.062 62.300 -0.129 0.000 1.122 307 V CB -1.591 30.257 31.823 0.042 0.000 0.708 307 V HN 1.071 nan 8.190 nan 0.000 0.490 308 W N 0.979 122.244 121.300 -0.058 0.000 3.292 308 W HA 0.646 5.306 4.660 0.001 0.000 0.263 308 W C 1.263 177.749 176.519 -0.055 0.000 1.318 308 W CA -0.208 57.097 57.345 -0.068 0.000 1.663 308 W CB -0.882 28.512 29.460 -0.112 0.000 1.114 308 W HN 0.444 nan 8.180 nan 0.000 0.706 309 G N 0.879 109.594 108.800 -0.140 0.000 2.164 309 G HA2 -0.209 3.751 3.960 0.001 0.000 0.212 309 G HA3 -0.209 3.751 3.960 0.001 0.000 0.212 309 G C -0.307 174.552 174.900 -0.069 0.000 1.031 309 G CA -0.253 44.803 45.100 -0.074 0.000 0.730 309 G HN 0.458 nan 8.290 nan 0.000 0.501 310 Q N -1.465 118.186 119.800 -0.249 0.000 2.379 310 Q HA 0.578 4.919 4.340 0.001 0.000 0.278 310 Q C -0.229 175.642 176.000 -0.215 0.000 1.068 310 Q CA -1.275 54.482 55.803 -0.077 0.000 0.816 310 Q CB 1.908 30.777 28.738 0.219 0.000 1.387 310 Q HN 0.184 nan 8.270 nan 0.000 0.413 311 R N 1.583 122.028 120.500 -0.091 0.000 2.316 311 R HA 0.257 4.598 4.340 0.001 0.000 0.314 311 R C -1.918 174.303 176.300 -0.131 0.000 1.069 311 R CA 0.519 56.519 56.100 -0.166 0.000 0.959 311 R CB 0.007 30.244 30.300 -0.105 0.000 0.987 311 R HN 0.586 nan 8.270 nan 0.000 0.446 312 Y N 2.273 122.231 120.300 -0.571 0.000 2.499 312 Y HA 0.702 5.253 4.550 0.001 0.000 0.347 312 Y C -0.849 174.771 175.900 -0.467 0.000 0.987 312 Y CA -0.367 57.386 58.100 -0.578 0.000 1.044 312 Y CB 2.365 40.183 38.460 -1.070 0.000 1.245 312 Y HN 0.796 nan 8.280 nan 0.000 0.461 313 A N 4.659 127.356 122.820 -0.205 0.000 2.594 313 A HA 0.815 5.136 4.320 0.001 0.000 0.295 313 A C -2.013 175.701 177.584 0.216 0.000 1.071 313 A CA -0.603 51.480 52.037 0.076 0.000 0.685 313 A CB 1.212 20.169 19.000 -0.073 0.000 1.285 313 A HN 0.628 nan 8.150 nan 0.000 0.405 314 I N 1.568 122.399 120.570 0.435 0.000 2.533 314 I HA 0.623 4.793 4.170 0.001 0.000 0.290 314 I C -0.238 176.155 176.117 0.460 0.000 1.056 314 I CA -1.035 60.518 61.300 0.421 0.000 1.057 314 I CB 2.106 40.404 38.000 0.496 0.000 1.240 314 I HN 0.694 nan 8.210 nan 0.000 0.423 315 V N 2.225 122.319 119.914 0.299 0.000 3.156 315 V HA 0.696 4.817 4.120 0.001 0.000 0.311 315 V C -0.972 175.185 176.094 0.105 0.000 1.208 315 V CA -0.849 61.577 62.300 0.209 0.000 1.063 315 V CB 2.385 34.292 31.823 0.140 0.000 1.098 315 V HN 0.619 nan 8.190 nan 0.000 0.452 316 K N 1.539 121.952 120.400 0.021 0.000 2.378 316 K HA 0.446 4.767 4.320 0.001 0.000 0.252 316 K C -1.299 175.110 176.600 -0.318 0.000 0.931 316 K CA -0.503 55.723 56.287 -0.102 0.000 0.794 316 K CB 2.201 34.645 32.500 -0.092 0.000 1.181 316 K HN 1.072 nan 8.250 nan 0.000 0.425 317 D N 1.729 121.816 120.400 -0.521 0.000 2.398 317 D HA 0.106 4.746 4.640 0.001 0.000 0.247 317 D C -1.783 174.187 176.300 -0.550 0.000 1.227 317 D CA -1.683 51.608 54.000 -1.181 0.000 0.980 317 D CB 0.218 40.457 40.800 -0.935 0.000 1.106 317 D HN 0.085 nan 8.370 nan 0.000 0.493 318 P HA -0.084 nan 4.420 nan 0.000 0.222 318 P C 0.109 177.407 177.300 -0.003 0.000 1.142 318 P CA 1.163 64.208 63.100 -0.093 0.000 0.788 318 P CB 0.143 31.852 31.700 0.016 0.000 0.767 319 D N -2.305 118.103 120.400 0.013 0.000 2.402 319 D HA 0.181 4.822 4.640 0.001 0.000 0.216 319 D C 1.285 177.642 176.300 0.095 0.000 1.128 319 D CA 0.462 54.520 54.000 0.097 0.000 0.833 319 D CB 0.362 41.259 40.800 0.163 0.000 0.971 319 D HN 0.127 nan 8.370 nan 0.000 0.503 320 G N 1.557 110.377 108.800 0.033 0.000 2.176 320 G HA2 -0.237 3.724 3.960 0.001 0.000 0.253 320 G HA3 -0.237 3.724 3.960 0.001 0.000 0.253 320 G C 0.273 175.208 174.900 0.058 0.000 0.979 320 G CA -0.455 44.667 45.100 0.037 0.000 0.641 320 G HN 0.213 nan 8.290 nan 0.000 0.530 321 N N 0.167 118.916 118.700 0.080 0.000 2.530 321 N HA 0.383 5.123 4.740 0.001 0.000 0.273 321 N C 0.266 175.788 175.510 0.020 0.000 1.173 321 N CA -0.092 53.040 53.050 0.136 0.000 0.967 321 N CB 1.997 40.637 38.487 0.254 0.000 1.109 321 N HN 0.062 nan 8.380 nan 0.000 0.453 322 V N 2.262 122.152 119.914 -0.040 0.000 2.498 322 V HA 0.181 4.301 4.120 0.001 0.000 0.279 322 V C 0.193 176.263 176.094 -0.039 0.000 1.048 322 V CA -0.394 61.810 62.300 -0.160 0.000 0.967 322 V CB 1.484 32.964 31.823 -0.571 0.000 0.988 322 V HN 0.296 nan 8.190 nan 0.000 0.473 323 V N 4.850 124.800 119.914 0.060 0.000 2.407 323 V HA 0.410 4.530 4.120 0.001 0.000 0.291 323 V C -0.508 175.697 176.094 0.185 0.000 1.018 323 V CA -0.892 61.519 62.300 0.186 0.000 0.842 323 V CB 1.789 33.781 31.823 0.282 0.000 0.996 323 V HN 0.818 nan 8.190 nan 0.000 0.426 324 D N 5.240 125.756 120.400 0.193 0.000 2.210 324 D HA 0.542 5.183 4.640 0.001 0.000 0.249 324 D C -0.479 175.913 176.300 0.154 0.000 1.078 324 D CA -0.107 53.949 54.000 0.093 0.000 0.875 324 D CB 2.475 43.319 40.800 0.074 0.000 1.175 324 D HN 0.311 nan 8.370 nan 0.000 0.440 325 L N 2.787 123.998 121.223 -0.020 0.000 2.325 325 L HA 0.569 4.909 4.340 0.001 0.000 0.281 325 L C -0.536 176.313 176.870 -0.035 0.000 1.004 325 L CA -1.012 53.904 54.840 0.126 0.000 0.823 325 L CB 0.621 42.675 42.059 -0.007 0.000 1.236 325 L HN 0.338 nan 8.230 nan 0.000 0.415 326 F N 1.639 121.610 119.950 0.035 0.000 2.686 326 F HA 0.966 5.494 4.527 0.000 0.000 0.311 326 F C -1.176 174.724 175.800 0.166 0.000 1.128 326 F CA -1.037 56.959 58.000 -0.006 0.000 0.946 326 F CB 1.814 40.829 39.000 0.025 0.000 1.336 326 F HN 0.470 nan 8.300 nan 0.000 0.457 327 A N 2.003 124.944 122.820 0.202 0.000 2.547 327 A HA 0.811 5.131 4.320 0.001 0.000 0.297 327 A C -3.274 174.429 177.584 0.198 0.000 1.056 327 A CA -1.753 50.351 52.037 0.112 0.000 0.688 327 A CB 1.621 20.648 19.000 0.046 0.000 1.282 327 A HN 0.570 nan 8.150 nan 0.000 0.400 328 P HA 0.339 nan 4.420 nan 0.000 0.271 328 P C -0.295 177.048 177.300 0.071 0.000 1.216 328 P CA 0.113 63.303 63.100 0.150 0.000 0.776 328 P CB 0.628 32.409 31.700 0.136 0.000 0.881 329 L N 0.000 121.247 121.223 0.040 0.000 2.949 329 L HA 0.000 4.340 4.340 0.001 0.000 0.249 329 L CA 0.000 54.843 54.840 0.004 0.000 0.813 329 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502