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 1m1p_1_F DATA FIRST_RESID 2 DATA SEQUENCE DQKLSDFHAE SGGCESCHKD GTPSADGAFE FAQCQSCHGK LSEMDAVHKP DATA SEQUENCE HDGNLVCADC HAVHDMNVGQ KPTCESCHDD GRTSASVL 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.311 176.300 0.019 0.000 2.045 2 D CA 0.000 54.004 54.000 0.007 0.000 0.868 2 D CB 0.000 nan 40.800 nan 0.000 0.688 3 Q N 1.475 121.285 119.800 0.017 0.000 2.256 3 Q HA 0.427 4.767 4.340 0.000 0.000 0.254 3 Q C -0.220 175.803 176.000 0.039 0.000 0.916 3 Q CA -0.761 55.069 55.803 0.045 0.000 0.932 3 Q CB 0.924 29.704 28.738 0.071 0.000 1.207 3 Q HN 0.387 nan 8.270 nan 0.000 0.426 4 K N 3.249 123.691 120.400 0.070 0.000 2.295 4 K HA 0.002 4.322 4.320 0.000 0.000 0.270 4 K C 0.893 177.552 176.600 0.097 0.000 1.011 4 K CA -0.131 56.199 56.287 0.071 0.000 0.953 4 K CB 0.729 33.284 32.500 0.092 0.000 0.956 4 K HN 0.653 nan 8.250 nan 0.000 0.477 5 L N 3.072 124.341 121.223 0.076 0.000 2.083 5 L HA -0.251 4.089 4.340 0.000 0.000 0.209 5 L C 2.177 179.211 176.870 0.273 0.000 1.083 5 L CA 2.037 56.971 54.840 0.156 0.000 0.752 5 L CB -0.823 41.304 42.059 0.114 0.000 0.899 5 L HN 0.824 nan 8.230 nan 0.000 0.433 6 S N -1.413 114.320 115.700 0.055 0.000 2.359 6 S HA -0.219 4.251 4.470 0.000 0.000 0.224 6 S C 1.772 176.445 174.600 0.122 0.000 1.035 6 S CA 1.333 59.504 58.200 -0.047 0.000 1.018 6 S CB -0.879 62.042 63.200 -0.465 0.000 0.876 6 S HN 0.503 nan 8.310 nan 0.000 0.448 7 D N 0.758 121.246 120.400 0.146 0.000 2.144 7 D HA -0.010 4.630 4.640 0.000 0.000 0.199 7 D C 1.547 177.956 176.300 0.181 0.000 0.984 7 D CA 0.852 54.945 54.000 0.155 0.000 0.834 7 D CB -0.536 40.348 40.800 0.139 0.000 0.955 7 D HN 0.464 nan 8.370 nan 0.000 0.465 8 F N 1.299 121.278 119.950 0.049 0.000 2.095 8 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 8 F C 2.252 178.036 175.800 -0.027 0.000 1.104 8 F CA 1.777 59.776 58.000 -0.001 0.000 1.232 8 F CB -0.369 38.616 39.000 -0.026 0.000 0.987 8 F HN 0.032 nan 8.300 nan 0.000 0.475 9 H N -0.518 118.586 119.070 0.057 0.000 2.389 9 H HA 0.027 4.583 4.556 0.000 0.000 0.299 9 H C 2.298 177.586 175.328 -0.067 0.000 1.081 9 H CA 1.378 57.395 56.048 -0.052 0.000 1.345 9 H CB -0.567 29.207 29.762 0.020 0.000 1.393 9 H HN 0.328 nan 8.280 nan 0.000 0.520 10 A N 0.867 123.753 122.820 0.109 0.000 2.121 10 A HA -0.167 4.153 4.320 0.000 0.000 0.218 10 A C 1.961 179.553 177.584 0.013 0.000 1.154 10 A CA 1.351 53.429 52.037 0.069 0.000 0.679 10 A CB -0.255 18.801 19.000 0.093 0.000 0.795 10 A HN 0.509 nan 8.150 nan 0.000 0.458 11 E N 0.166 120.343 120.200 -0.038 0.000 2.153 11 E HA -0.068 4.282 4.350 0.000 0.000 0.194 11 E C 0.077 176.628 176.600 -0.082 0.000 0.988 11 E CA 0.963 57.320 56.400 -0.070 0.000 0.811 11 E CB -0.041 29.583 29.700 -0.127 0.000 0.746 11 E HN 0.422 nan 8.360 nan 0.000 0.466 12 S N -0.496 115.143 115.700 -0.101 0.000 2.475 12 S HA 0.430 4.900 4.470 0.000 0.000 0.249 12 S C 0.352 174.934 174.600 -0.031 0.000 1.298 12 S CA 0.093 58.245 58.200 -0.080 0.000 1.125 12 S CB 1.262 64.386 63.200 -0.127 0.000 1.054 12 S HN 0.420 nan 8.310 nan 0.000 0.484 13 G N 1.634 110.428 108.800 -0.009 0.000 2.192 13 G HA2 0.098 4.058 3.960 0.000 0.000 0.193 13 G HA3 0.098 4.058 3.960 0.000 0.000 0.193 13 G C 0.673 175.593 174.900 0.034 0.000 0.999 13 G CA -0.126 44.982 45.100 0.013 0.000 0.659 13 G HN 1.495 nan 8.290 nan 0.000 0.503 14 G N -1.276 107.547 108.800 0.038 0.000 2.645 14 G HA2 -0.132 3.828 3.960 0.000 0.000 0.246 14 G HA3 -0.132 3.828 3.960 0.000 0.000 0.246 14 G C 1.260 176.211 174.900 0.086 0.000 1.322 14 G CA 0.631 45.765 45.100 0.058 0.000 0.898 14 G HN 1.348 nan 8.290 nan 0.000 0.573 15 C N -0.133 119.233 119.300 0.110 0.000 2.432 15 C HA 0.353 4.813 4.460 0.000 0.000 0.282 15 C C 3.215 178.307 174.990 0.171 0.000 1.388 15 C CA 2.181 61.303 59.018 0.173 0.000 1.777 15 C CB -1.653 26.200 27.740 0.187 0.000 1.882 15 C HN 1.141 nan 8.230 nan 0.000 0.520 16 E N 1.435 121.707 120.200 0.120 0.000 2.347 16 E HA -0.146 4.204 4.350 0.000 0.000 0.196 16 E C 1.901 178.577 176.600 0.126 0.000 1.008 16 E CA 1.271 57.743 56.400 0.120 0.000 0.852 16 E CB -0.787 28.963 29.700 0.083 0.000 0.783 16 E HN 0.897 nan 8.360 nan 0.000 0.505 17 S N -0.928 114.825 115.700 0.087 0.000 2.400 17 S HA -0.161 4.309 4.470 0.000 0.000 0.232 17 S C 2.145 176.775 174.600 0.050 0.000 1.025 17 S CA 1.331 59.568 58.200 0.062 0.000 0.993 17 S CB -0.661 62.567 63.200 0.047 0.000 0.808 17 S HN 0.659 nan 8.310 nan 0.000 0.478 18 C N 0.032 119.340 119.300 0.013 0.000 2.964 18 C HA 0.430 4.890 4.460 0.000 0.000 0.358 18 C C 0.511 175.535 174.990 0.058 0.000 1.289 18 C CA -0.525 58.445 59.018 -0.080 0.000 1.856 18 C CB -0.651 26.891 27.740 -0.330 0.000 2.488 18 C HN 0.568 nan 8.230 nan 0.000 0.604 19 H N 1.301 120.522 119.070 0.251 0.000 2.489 19 H HA 0.280 4.837 4.556 0.000 0.000 0.343 19 H C -0.389 174.887 175.328 -0.086 0.000 1.086 19 H CA -0.228 55.897 56.048 0.128 0.000 1.198 19 H CB 0.980 30.779 29.762 0.061 0.000 1.490 19 H HN 0.225 nan 8.280 nan 0.000 0.504 20 K N 2.784 122.847 120.400 -0.561 0.000 2.436 20 K HA -0.077 4.243 4.320 0.000 0.000 0.282 20 K C -0.239 176.189 176.600 -0.286 0.000 1.044 20 K CA 0.272 56.066 56.287 -0.822 0.000 1.028 20 K CB 0.173 31.881 32.500 -1.320 0.000 0.919 20 K HN 0.643 nan 8.250 nan 0.000 0.474 21 D N 3.125 123.441 120.400 -0.140 0.000 3.039 21 D HA -0.214 4.426 4.640 0.000 0.000 0.222 21 D C 0.676 176.959 176.300 -0.028 0.000 1.179 21 D CA 1.358 55.319 54.000 -0.065 0.000 0.880 21 D CB -1.388 39.364 40.800 -0.080 0.000 1.115 21 D HN 1.038 nan 8.370 nan 0.000 0.416 22 G N -0.933 107.876 108.800 0.016 0.000 2.184 22 G HA2 -0.314 3.646 3.960 0.000 0.000 0.264 22 G HA3 -0.314 3.646 3.960 0.000 0.000 0.264 22 G C 0.363 175.268 174.900 0.008 0.000 0.975 22 G CA 0.908 46.044 45.100 0.060 0.000 0.642 22 G HN 0.670 nan 8.290 nan 0.000 0.536 23 T N 1.395 115.913 114.554 -0.060 0.000 2.823 23 T HA 0.644 4.994 4.350 0.000 0.000 0.279 23 T C -2.523 172.027 174.700 -0.251 0.000 0.998 23 T CA -1.476 60.528 62.100 -0.160 0.000 0.994 23 T CB 2.990 71.785 68.868 -0.122 0.000 0.960 23 T HN 0.140 nan 8.240 nan 0.000 0.448 24 P HA 0.178 nan 4.420 nan 0.000 0.271 24 P C 0.126 177.372 177.300 -0.090 0.000 1.216 24 P CA -0.327 62.552 63.100 -0.368 0.000 0.771 24 P CB 0.621 32.080 31.700 -0.401 0.000 0.864 25 S N 1.655 117.378 115.700 0.039 0.000 2.624 25 S HA 0.414 4.884 4.470 0.000 0.000 0.263 25 S C 1.322 175.947 174.600 0.043 0.000 1.287 25 S CA -0.008 58.217 58.200 0.042 0.000 0.990 25 S CB 0.732 63.993 63.200 0.102 0.000 0.950 25 S HN 0.502 nan 8.310 nan 0.000 0.561 26 A N 0.702 123.542 122.820 0.032 0.000 1.984 26 A HA 0.076 4.396 4.320 0.000 0.000 0.214 26 A C 1.629 179.240 177.584 0.046 0.000 1.173 26 A CA 0.983 53.037 52.037 0.029 0.000 0.673 26 A CB -0.756 18.253 19.000 0.015 0.000 0.830 26 A HN 0.930 nan 8.150 nan 0.000 0.453 27 D N -2.032 118.405 120.400 0.061 0.000 2.348 27 D HA 0.220 4.860 4.640 0.000 0.000 0.211 27 D C 1.296 177.647 176.300 0.084 0.000 0.998 27 D CA 1.007 55.046 54.000 0.064 0.000 0.873 27 D CB -0.594 40.244 40.800 0.064 0.000 0.925 27 D HN 0.718 nan 8.370 nan 0.000 0.524 28 G N 0.127 108.999 108.800 0.120 0.000 2.168 28 G HA2 -0.344 3.616 3.960 0.000 0.000 0.263 28 G HA3 -0.344 3.616 3.960 0.000 0.000 0.263 28 G C 1.244 176.262 174.900 0.196 0.000 0.977 28 G CA 0.825 46.016 45.100 0.152 0.000 0.659 28 G HN 0.774 nan 8.290 nan 0.000 0.533 29 A N -0.187 122.752 122.820 0.198 0.000 1.873 29 A HA 0.307 4.627 4.320 0.000 0.000 0.215 29 A C 1.975 179.706 177.584 0.245 0.000 1.186 29 A CA 2.037 54.208 52.037 0.225 0.000 0.616 29 A CB -0.471 18.635 19.000 0.178 0.000 0.823 29 A HN 1.147 nan 8.150 nan 0.000 0.442 30 F N 0.988 121.002 119.950 0.107 0.000 2.126 30 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 30 F C 2.156 178.002 175.800 0.077 0.000 1.096 30 F CA 2.318 60.367 58.000 0.081 0.000 1.255 30 F CB -0.132 38.914 39.000 0.077 0.000 0.997 30 F HN 0.275 nan 8.300 nan 0.000 0.479 31 E N -0.032 120.366 120.200 0.329 0.000 2.051 31 E HA -0.224 4.126 4.350 0.000 0.000 0.192 31 E C 1.929 178.600 176.600 0.117 0.000 0.991 31 E CA 1.617 58.128 56.400 0.184 0.000 0.799 31 E CB -0.767 29.046 29.700 0.187 0.000 0.748 31 E HN 0.479 nan 8.360 nan 0.000 0.449 32 F N 1.161 121.110 119.950 -0.002 0.000 2.134 32 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 32 F C 2.082 177.844 175.800 -0.063 0.000 1.097 32 F CA 1.306 59.294 58.000 -0.019 0.000 1.264 32 F CB -0.784 38.222 39.000 0.009 0.000 1.001 32 F HN 0.018 nan 8.300 nan 0.000 0.479 33 A N 0.070 122.767 122.820 -0.205 0.000 1.940 33 A HA -0.220 4.100 4.320 0.000 0.000 0.219 33 A C 2.111 179.487 177.584 -0.347 0.000 1.176 33 A CA 1.718 53.533 52.037 -0.371 0.000 0.631 33 A CB -0.679 18.120 19.000 -0.335 0.000 0.814 33 A HN 0.476 nan 8.150 nan 0.000 0.446 34 Q N -0.275 119.327 119.800 -0.329 0.000 2.046 34 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 34 Q C 2.429 178.348 176.000 -0.135 0.000 0.975 34 Q CA 1.686 57.336 55.803 -0.256 0.000 0.836 34 Q CB -1.449 27.157 28.738 -0.220 0.000 0.896 34 Q HN 0.751 nan 8.270 nan 0.000 0.428 35 C N 1.082 120.336 119.300 -0.077 0.000 2.398 35 C HA -0.186 4.274 4.460 0.000 0.000 0.276 35 C C 2.660 177.663 174.990 0.021 0.000 1.222 35 C CA 1.066 60.100 59.018 0.027 0.000 1.746 35 C CB -1.108 26.672 27.740 0.066 0.000 2.039 35 C HN 0.568 nan 8.230 nan 0.000 0.470 36 Q N 0.244 119.962 119.800 -0.137 0.000 2.167 36 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 36 Q C 2.458 178.383 176.000 -0.124 0.000 0.970 36 Q CA 1.463 57.172 55.803 -0.157 0.000 0.855 36 Q CB -0.327 28.203 28.738 -0.346 0.000 0.911 36 Q HN 0.676 nan 8.270 nan 0.000 0.438 37 S N -0.273 115.335 115.700 -0.153 0.000 2.383 37 S HA -0.179 4.291 4.470 0.000 0.000 0.229 37 S C 1.835 176.370 174.600 -0.108 0.000 1.030 37 S CA 1.222 59.342 58.200 -0.133 0.000 1.002 37 S CB -0.178 62.930 63.200 -0.154 0.000 0.829 37 S HN 0.528 nan 8.310 nan 0.000 0.467 38 C N -0.229 119.006 119.300 -0.108 0.000 2.527 38 C HA 0.282 4.742 4.460 0.000 0.000 0.280 38 C C 2.226 177.070 174.990 -0.242 0.000 1.353 38 C CA -0.080 58.828 59.018 -0.182 0.000 1.749 38 C CB -1.040 26.560 27.740 -0.234 0.000 2.088 38 C HN 0.642 nan 8.230 nan 0.000 0.508 39 H N -0.119 118.920 119.070 -0.053 0.000 2.750 39 H HA 0.310 4.866 4.556 -0.000 0.000 0.263 39 H C 1.360 176.654 175.328 -0.057 0.000 0.964 39 H CA 1.258 57.279 56.048 -0.046 0.000 1.205 39 H CB 0.539 30.276 29.762 -0.041 0.000 1.454 39 H HN 0.545 nan 8.280 nan 0.000 0.503 40 G N 0.426 109.247 108.800 0.034 0.000 2.592 40 G HA2 0.048 4.008 3.960 0.000 0.000 0.684 40 G HA3 0.048 4.008 3.960 0.000 0.000 0.684 40 G C -0.520 174.374 174.900 -0.010 0.000 1.291 40 G CA -0.296 44.803 45.100 -0.002 0.000 0.891 40 G HN 0.522 nan 8.290 nan 0.000 0.544 41 K N -0.427 119.964 120.400 -0.015 0.000 2.098 41 K HA 0.839 5.159 4.320 0.000 0.000 0.261 41 K C 1.711 178.343 176.600 0.053 0.000 0.987 41 K CA 0.139 56.426 56.287 -0.001 0.000 0.916 41 K CB 0.751 33.245 32.500 -0.011 0.000 1.039 41 K HN 1.077 nan 8.250 nan 0.000 0.455 42 L N 1.197 122.490 121.223 0.117 0.000 2.129 42 L HA -0.237 4.103 4.340 0.000 0.000 0.212 42 L C 2.789 179.732 176.870 0.122 0.000 1.087 42 L CA 2.204 57.142 54.840 0.163 0.000 0.757 42 L CB -0.333 41.865 42.059 0.231 0.000 0.896 42 L HN 0.934 nan 8.230 nan 0.000 0.434 43 S N -1.109 114.644 115.700 0.088 0.000 2.442 43 S HA -0.118 4.352 4.470 0.000 0.000 0.236 43 S C 1.430 176.058 174.600 0.047 0.000 1.007 43 S CA 0.819 59.057 58.200 0.064 0.000 0.965 43 S CB -0.180 63.049 63.200 0.048 0.000 0.773 43 S HN 0.420 nan 8.310 nan 0.000 0.504 44 E N 0.429 120.652 120.200 0.039 0.000 2.465 44 E HA 0.388 4.738 4.350 0.000 0.000 0.195 44 E C 0.314 176.923 176.600 0.016 0.000 1.028 44 E CA 0.052 56.465 56.400 0.022 0.000 0.899 44 E CB 0.002 29.707 29.700 0.009 0.000 1.032 44 E HN 0.640 nan 8.360 nan 0.000 0.468 45 M N 0.788 120.406 119.600 0.031 0.000 2.823 45 M HA 0.163 4.643 4.480 0.000 0.000 0.282 45 M C 0.355 176.688 176.300 0.055 0.000 1.177 45 M CA -0.994 54.306 55.300 -0.001 0.000 0.871 45 M CB 0.703 33.259 32.600 -0.073 0.000 1.595 45 M HN -0.179 nan 8.290 nan 0.000 0.524 46 D N 0.321 120.764 120.400 0.071 0.000 2.414 46 D HA 0.212 4.852 4.640 0.000 0.000 0.259 46 D C 0.745 177.136 176.300 0.153 0.000 1.269 46 D CA -0.217 53.851 54.000 0.113 0.000 1.028 46 D CB 0.178 41.048 40.800 0.117 0.000 1.093 46 D HN 0.605 nan 8.370 nan 0.000 0.545 47 A N -0.606 122.280 122.820 0.110 0.000 2.070 47 A HA -0.027 4.293 4.320 0.000 0.000 0.220 47 A C 2.203 179.842 177.584 0.092 0.000 1.159 47 A CA 1.176 53.261 52.037 0.080 0.000 0.656 47 A CB -0.737 18.290 19.000 0.045 0.000 0.800 47 A HN 0.352 nan 8.150 nan 0.000 0.453 48 V N -1.095 118.896 119.914 0.127 0.000 2.407 48 V HA -0.166 3.954 4.120 0.000 0.000 0.245 48 V C 2.262 178.439 176.094 0.138 0.000 1.041 48 V CA 2.186 64.537 62.300 0.085 0.000 1.040 48 V CB -0.802 31.020 31.823 -0.003 0.000 0.671 48 V HN 0.706 nan 8.190 nan 0.000 0.455 49 H N -0.106 119.062 119.070 0.164 0.000 2.329 49 H HA -0.004 4.552 4.556 0.000 0.000 0.306 49 H C 2.259 177.728 175.328 0.236 0.000 1.062 49 H CA 1.572 57.741 56.048 0.203 0.000 1.364 49 H CB -0.057 29.781 29.762 0.126 0.000 1.409 49 H HN 0.219 nan 8.280 nan 0.000 0.519 50 K N 0.371 120.930 120.400 0.265 0.000 2.074 50 K HA -0.117 4.203 4.320 0.000 0.000 0.209 50 K C -0.885 175.760 176.600 0.074 0.000 1.048 50 K CA 1.567 57.944 56.287 0.151 0.000 0.926 50 K CB -0.670 31.888 32.500 0.097 0.000 0.713 50 K HN 0.260 nan 8.250 nan 0.000 0.444 51 P HA -0.108 nan 4.420 nan 0.000 0.226 51 P C -0.054 177.072 177.300 -0.290 0.000 1.146 51 P CA 1.322 64.312 63.100 -0.184 0.000 0.773 51 P CB -0.033 31.487 31.700 -0.300 0.000 0.772 52 H N -2.394 116.711 119.070 0.057 0.000 2.539 52 H HA 0.106 4.662 4.556 -0.000 0.000 0.269 52 H C 0.373 175.736 175.328 0.059 0.000 0.980 52 H CA -0.306 55.770 56.048 0.047 0.000 1.152 52 H CB -0.431 29.351 29.762 0.032 0.000 1.407 52 H HN 0.057 nan 8.280 nan 0.000 0.564 53 D N 0.207 120.692 120.400 0.142 0.000 2.472 53 D HA 0.116 4.756 4.640 0.000 0.000 0.248 53 D C 1.437 177.795 176.300 0.097 0.000 1.174 53 D CA 1.575 55.656 54.000 0.134 0.000 0.883 53 D CB 0.169 41.034 40.800 0.108 0.000 1.149 53 D HN 0.524 nan 8.370 nan 0.000 0.488 54 G N 4.044 112.911 108.800 0.111 0.000 2.217 54 G HA2 -0.306 3.654 3.960 0.000 0.000 0.246 54 G HA3 -0.306 3.654 3.960 0.000 0.000 0.246 54 G C 1.147 176.076 174.900 0.048 0.000 0.990 54 G CA 0.335 45.482 45.100 0.078 0.000 0.627 54 G HN 0.571 nan 8.290 nan 0.000 0.522 55 N N -0.430 118.297 118.700 0.046 0.000 2.510 55 N HA 0.280 5.020 4.740 0.000 0.000 0.186 55 N C 0.866 176.373 175.510 -0.005 0.000 1.051 55 N CA 0.591 53.656 53.050 0.024 0.000 0.877 55 N CB 0.615 39.125 38.487 0.038 0.000 1.183 55 N HN 0.426 nan 8.380 nan 0.000 0.443 56 L N 1.209 122.430 121.223 -0.003 0.000 2.323 56 L HA 0.525 4.865 4.340 0.000 0.000 0.265 56 L C -0.004 176.713 176.870 -0.254 0.000 1.012 56 L CA -1.165 53.623 54.840 -0.088 0.000 0.820 56 L CB 2.432 44.467 42.059 -0.040 0.000 1.334 56 L HN -0.197 nan 8.230 nan 0.000 0.427 57 V N -2.716 116.943 119.914 -0.424 0.000 3.109 57 V HA 0.266 4.386 4.120 0.000 0.000 0.317 57 V C 1.011 176.939 176.094 -0.277 0.000 1.074 57 V CA -0.573 61.235 62.300 -0.821 0.000 1.033 57 V CB 1.407 32.618 31.823 -1.020 0.000 1.111 57 V HN 1.027 nan 8.190 nan 0.000 0.458 58 C N 1.442 120.717 119.300 -0.042 0.000 2.401 58 C HA -0.063 4.397 4.460 0.000 0.000 0.276 58 C C 3.020 178.069 174.990 0.099 0.000 1.233 58 C CA 1.509 60.620 59.018 0.155 0.000 1.753 58 C CB -1.870 26.012 27.740 0.238 0.000 2.029 58 C HN 1.089 nan 8.230 nan 0.000 0.478 59 A N 0.521 123.363 122.820 0.037 0.000 2.172 59 A HA -0.138 4.182 4.320 0.000 0.000 0.216 59 A C 1.645 179.221 177.584 -0.013 0.000 1.154 59 A CA 1.567 53.625 52.037 0.035 0.000 0.701 59 A CB -0.461 18.562 19.000 0.039 0.000 0.789 59 A HN 0.582 nan 8.150 nan 0.000 0.465 60 D N -0.889 119.473 120.400 -0.064 0.000 2.264 60 D HA -0.074 4.566 4.640 0.000 0.000 0.208 60 D C 1.582 177.816 176.300 -0.110 0.000 0.966 60 D CA 1.191 55.139 54.000 -0.087 0.000 0.864 60 D CB -0.057 40.675 40.800 -0.113 0.000 0.933 60 D HN 0.515 nan 8.370 nan 0.000 0.499 61 C N -0.837 118.383 119.300 -0.133 0.000 2.378 61 C HA 0.100 4.560 4.460 0.000 0.000 0.389 61 C C 0.932 175.788 174.990 -0.223 0.000 1.394 61 C CA -0.343 58.537 59.018 -0.230 0.000 2.275 61 C CB -0.199 27.310 27.740 -0.386 0.000 2.567 61 C HN 0.296 nan 8.230 nan 0.000 0.556 62 H N 1.795 120.835 119.070 -0.051 0.000 2.969 62 H HA 0.395 4.951 4.556 -0.000 0.000 0.269 62 H C 0.101 175.418 175.328 -0.018 0.000 1.223 62 H CA 0.237 56.268 56.048 -0.029 0.000 1.400 62 H CB 0.307 30.057 29.762 -0.020 0.000 1.500 62 H HN 0.374 nan 8.280 nan 0.000 0.486 63 A N 4.509 127.374 122.820 0.076 0.000 2.798 63 A HA 0.184 4.504 4.320 0.000 0.000 0.316 63 A C 1.645 179.272 177.584 0.072 0.000 1.506 63 A CA -0.532 51.547 52.037 0.069 0.000 1.162 63 A CB -0.569 18.460 19.000 0.048 0.000 1.138 63 A HN 0.629 nan 8.150 nan 0.000 0.532 64 V N -0.457 119.480 119.914 0.039 0.000 2.759 64 V HA -0.161 3.959 4.120 0.000 0.000 0.256 64 V C 1.523 177.562 176.094 -0.091 0.000 1.080 64 V CA 1.957 64.232 62.300 -0.042 0.000 1.101 64 V CB -1.091 30.644 31.823 -0.146 0.000 0.698 64 V HN 0.832 nan 8.190 nan 0.000 0.477 65 H N 0.147 119.262 119.070 0.074 0.000 2.551 65 H HA 0.157 4.713 4.556 0.000 0.000 0.266 65 H C 1.161 176.523 175.328 0.057 0.000 0.964 65 H CA 1.267 57.358 56.048 0.072 0.000 1.180 65 H CB 0.419 30.225 29.762 0.073 0.000 1.408 65 H HN 0.576 nan 8.280 nan 0.000 0.563 66 D N -0.366 120.116 120.400 0.137 0.000 2.454 66 D HA 0.105 4.745 4.640 0.000 0.000 0.219 66 D C 0.515 176.849 176.300 0.058 0.000 1.081 66 D CA 0.229 54.283 54.000 0.090 0.000 0.867 66 D CB 1.131 41.975 40.800 0.073 0.000 1.054 66 D HN 0.217 nan 8.370 nan 0.000 0.500 67 M N 1.007 120.638 119.600 0.052 0.000 2.404 67 M HA 0.269 4.749 4.480 0.000 0.000 0.338 67 M C -0.055 176.261 176.300 0.027 0.000 1.150 67 M CA -0.719 54.602 55.300 0.035 0.000 1.016 67 M CB 1.719 34.342 32.600 0.038 0.000 1.672 67 M HN -0.319 nan 8.290 nan 0.000 0.448 68 N N 0.935 119.640 118.700 0.008 0.000 2.467 68 N HA 0.221 4.961 4.740 0.000 0.000 0.262 68 N C -0.721 174.754 175.510 -0.057 0.000 1.234 68 N CA -0.341 52.700 53.050 -0.016 0.000 0.952 68 N CB 0.921 39.397 38.487 -0.019 0.000 1.158 68 N HN 0.382 nan 8.380 nan 0.000 0.463 69 V N 1.205 121.040 119.914 -0.132 0.000 2.539 69 V HA 0.142 4.262 4.120 0.000 0.000 0.300 69 V C 1.573 177.550 176.094 -0.194 0.000 1.019 69 V CA 1.502 63.633 62.300 -0.281 0.000 1.160 69 V CB -0.130 31.337 31.823 -0.594 0.000 0.901 69 V HN 1.039 nan 8.190 nan 0.000 0.481 70 G N 3.344 112.054 108.800 -0.150 0.000 2.234 70 G HA2 -0.269 3.691 3.960 0.000 0.000 0.235 70 G HA3 -0.269 3.691 3.960 0.000 0.000 0.235 70 G C 0.397 175.275 174.900 -0.036 0.000 0.997 70 G CA 0.311 45.360 45.100 -0.085 0.000 0.623 70 G HN 0.771 nan 8.290 nan 0.000 0.514 71 Q N 1.452 121.236 119.800 -0.028 0.000 2.271 71 Q HA 0.384 4.724 4.340 0.000 0.000 0.273 71 Q C 0.002 176.004 176.000 0.004 0.000 1.051 71 Q CA 0.161 55.957 55.803 -0.011 0.000 0.901 71 Q CB 0.220 28.953 28.738 -0.009 0.000 1.174 71 Q HN 0.434 nan 8.270 nan 0.000 0.385 72 K N 5.578 125.973 120.400 -0.009 0.000 2.234 72 K HA 0.333 4.653 4.320 0.000 0.000 0.282 72 K C -2.289 174.271 176.600 -0.067 0.000 1.039 72 K CA -1.755 54.519 56.287 -0.023 0.000 0.928 72 K CB 0.835 33.323 32.500 -0.019 0.000 1.039 72 K HN 0.505 nan 8.250 nan 0.000 0.470 73 P HA -0.056 nan 4.420 nan 0.000 0.267 73 P C -0.276 176.948 177.300 -0.127 0.000 1.200 73 P CA -0.027 62.967 63.100 -0.177 0.000 0.772 73 P CB 0.571 32.065 31.700 -0.343 0.000 0.855 74 T N -1.195 113.303 114.554 -0.094 0.000 2.876 74 T HA 0.370 4.720 4.350 0.000 0.000 0.277 74 T C 0.577 175.246 174.700 -0.050 0.000 0.997 74 T CA -0.371 61.693 62.100 -0.061 0.000 0.966 74 T CB 0.526 69.371 68.868 -0.038 0.000 1.312 74 T HN 0.421 nan 8.240 nan 0.000 0.598 75 C N 0.324 119.618 119.300 -0.009 0.000 3.364 75 C HA 0.271 4.731 4.460 0.000 0.000 0.340 75 C C 2.485 177.517 174.990 0.071 0.000 1.336 75 C CA 0.044 59.094 59.018 0.053 0.000 1.778 75 C CB -0.483 27.302 27.740 0.075 0.000 2.398 75 C HN 1.012 nan 8.230 nan 0.000 0.667 76 E N 2.834 123.051 120.200 0.028 0.000 2.268 76 E HA -0.156 4.194 4.350 0.000 0.000 0.195 76 E C 1.646 178.246 176.600 0.000 0.000 0.995 76 E CA 1.911 58.325 56.400 0.024 0.000 0.836 76 E CB -0.613 29.093 29.700 0.009 0.000 0.763 76 E HN 0.675 nan 8.360 nan 0.000 0.491 77 S N -0.447 115.241 115.700 -0.020 0.000 2.474 77 S HA -0.072 4.398 4.470 0.000 0.000 0.235 77 S C 1.873 176.433 174.600 -0.068 0.000 0.997 77 S CA 0.946 59.122 58.200 -0.040 0.000 0.949 77 S CB -0.452 62.721 63.200 -0.046 0.000 0.766 77 S HN 0.411 nan 8.310 nan 0.000 0.517 78 C N -0.196 119.044 119.300 -0.101 0.000 3.637 78 C HA 0.437 4.897 4.460 0.000 0.000 0.439 78 C C 0.310 175.112 174.990 -0.313 0.000 1.443 78 C CA -0.609 58.275 59.018 -0.223 0.000 2.037 78 C CB -0.472 27.072 27.740 -0.327 0.000 2.957 78 C HN 0.566 nan 8.230 nan 0.000 0.669 79 H N 0.403 119.472 119.070 -0.003 0.000 2.489 79 H HA 0.365 4.921 4.556 0.000 0.000 0.343 79 H C 0.169 175.494 175.328 -0.005 0.000 1.086 79 H CA 0.694 56.742 56.048 0.000 0.000 1.198 79 H CB 1.212 30.978 29.762 0.006 0.000 1.490 79 H HN 0.347 nan 8.280 nan 0.000 0.504 80 D N 1.535 122.001 120.400 0.110 0.000 2.379 80 D HA -0.103 4.537 4.640 0.000 0.000 0.208 80 D C 1.066 177.394 176.300 0.047 0.000 1.065 80 D CA 0.307 54.341 54.000 0.056 0.000 0.848 80 D CB 0.162 40.981 40.800 0.031 0.000 0.949 80 D HN 0.589 nan 8.370 nan 0.000 0.509 81 D N -0.954 119.480 120.400 0.056 0.000 2.363 81 D HA 0.202 4.842 4.640 0.000 0.000 0.226 81 D C 1.695 178.001 176.300 0.010 0.000 1.020 81 D CA 0.967 54.982 54.000 0.025 0.000 0.892 81 D CB -0.365 40.444 40.800 0.014 0.000 0.900 81 D HN 0.667 nan 8.370 nan 0.000 0.531 82 G N 1.278 110.088 108.800 0.017 0.000 2.159 82 G HA2 -0.363 3.597 3.960 0.000 0.000 0.256 82 G HA3 -0.363 3.597 3.960 0.000 0.000 0.256 82 G C 0.379 175.274 174.900 -0.008 0.000 0.977 82 G CA 0.194 45.297 45.100 0.005 0.000 0.652 82 G HN 0.789 nan 8.290 nan 0.000 0.531 83 R N 0.072 120.558 120.500 -0.023 0.000 2.756 83 R HA 0.488 4.828 4.340 0.000 0.000 0.264 83 R C 0.258 176.536 176.300 -0.036 0.000 1.026 83 R CA 0.757 56.826 56.100 -0.052 0.000 1.121 83 R CB 0.146 30.373 30.300 -0.123 0.000 0.999 83 R HN 0.675 nan 8.270 nan 0.000 0.449 84 T N -2.282 112.249 114.554 -0.038 0.000 2.864 84 T HA 0.190 4.540 4.350 0.000 0.000 0.299 84 T C 0.969 175.649 174.700 -0.032 0.000 1.166 84 T CA -0.421 61.661 62.100 -0.030 0.000 1.007 84 T CB 1.624 70.480 68.868 -0.021 0.000 1.219 84 T HN 0.649 nan 8.240 nan 0.000 0.506 85 S N 0.792 116.473 115.700 -0.031 0.000 2.400 85 S HA -0.091 4.379 4.470 0.000 0.000 0.232 85 S C 2.342 176.936 174.600 -0.009 0.000 1.025 85 S CA 1.003 59.189 58.200 -0.023 0.000 0.993 85 S CB -1.154 62.030 63.200 -0.026 0.000 0.808 85 S HN 1.159 nan 8.310 nan 0.000 0.478 86 A N 2.383 125.197 122.820 -0.009 0.000 1.902 86 A HA -0.033 4.287 4.320 0.000 0.000 0.217 86 A C 2.573 180.152 177.584 -0.008 0.000 1.181 86 A CA 2.075 54.109 52.037 -0.005 0.000 0.623 86 A CB -1.302 17.695 19.000 -0.005 0.000 0.818 86 A HN 0.867 nan 8.150 nan 0.000 0.443 87 S N -0.558 115.133 115.700 -0.015 0.000 2.383 87 S HA -0.090 4.380 4.470 0.000 0.000 0.227 87 S C 1.722 176.309 174.600 -0.020 0.000 1.026 87 S CA 1.416 59.605 58.200 -0.018 0.000 0.981 87 S CB -0.715 62.470 63.200 -0.025 0.000 0.818 87 S HN 0.231 nan 8.310 nan 0.000 0.472 88 V N 1.694 121.595 119.914 -0.023 0.000 2.346 88 V HA 0.168 4.288 4.120 0.000 0.000 0.244 88 V C 1.670 177.762 176.094 -0.002 0.000 1.037 88 V CA 0.880 63.168 62.300 -0.020 0.000 1.029 88 V CB -0.696 31.112 31.823 -0.025 0.000 0.663 88 V HN 0.404 nan 8.190 nan 0.000 0.454 89 L N 0.000 121.227 121.223 0.007 0.000 2.949 89 L HA 0.000 4.340 4.340 0.000 0.000 0.249 89 L CA 0.000 54.851 54.840 0.018 0.000 0.813 89 L CB 0.000 42.076 42.059 0.028 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502