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 2wgm_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.210 0.000 1.302 2 D N 2.928 123.349 120.400 0.035 0.000 2.348 2 D HA 0.342 4.981 4.640 -0.001 0.000 0.249 2 D C 0.738 177.093 176.300 0.091 0.000 1.110 2 D CA -0.680 53.359 54.000 0.066 0.000 0.967 2 D CB 0.894 41.745 40.800 0.084 0.000 1.139 2 D HN 0.695 nan 8.370 nan 0.000 0.466 3 M N 0.901 120.543 119.600 0.069 0.000 2.229 3 M HA 0.024 4.503 4.480 -0.001 0.000 0.264 3 M C 1.348 177.700 176.300 0.086 0.000 1.063 3 M CA 1.143 56.483 55.300 0.066 0.000 1.114 3 M CB -0.698 31.929 32.600 0.046 0.000 1.387 3 M HN 0.605 nan 8.290 nan 0.000 0.420 4 L N -0.635 120.641 121.223 0.089 0.000 2.093 4 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 4 L C 2.122 179.054 176.870 0.103 0.000 1.085 4 L CA 1.829 56.711 54.840 0.070 0.000 0.755 4 L CB -1.115 40.968 42.059 0.040 0.000 0.904 4 L HN 0.428 nan 8.230 nan 0.000 0.435 5 F N -0.308 119.642 119.950 -0.000 0.000 2.134 5 F HA -0.206 4.321 4.527 -0.001 0.000 0.299 5 F C 2.333 178.130 175.800 -0.005 0.000 1.097 5 F CA 1.206 59.204 58.000 -0.003 0.000 1.264 5 F CB -0.065 38.932 39.000 -0.005 0.000 1.001 5 F HN 0.193 nan 8.300 nan 0.000 0.479 6 A N 0.259 123.247 122.820 0.280 0.000 1.877 6 A HA -0.228 4.091 4.320 -0.001 0.000 0.216 6 A C 2.126 179.782 177.584 0.119 0.000 1.186 6 A CA 1.877 54.006 52.037 0.153 0.000 0.620 6 A CB -0.660 18.386 19.000 0.076 0.000 0.822 6 A HN 0.390 nan 8.150 nan 0.000 0.443 7 K N -0.990 119.469 120.400 0.099 0.000 2.097 7 K HA -0.092 4.228 4.320 -0.001 0.000 0.206 7 K C 2.107 178.741 176.600 0.057 0.000 1.049 7 K CA 1.647 57.977 56.287 0.071 0.000 0.933 7 K CB -0.362 32.171 32.500 0.055 0.000 0.717 7 K HN 0.475 nan 8.250 nan 0.000 0.442 8 T N 0.922 115.507 114.554 0.052 0.000 2.708 8 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 8 T C 1.967 176.680 174.700 0.023 0.000 1.037 8 T CA 1.653 63.754 62.100 0.003 0.000 1.146 8 T CB -0.154 68.661 68.868 -0.090 0.000 0.865 8 T HN 0.232 nan 8.240 nan 0.000 0.435 9 V N -0.084 119.879 119.914 0.082 0.000 2.788 9 V HA 0.052 4.172 4.120 -0.001 0.000 0.251 9 V C 2.271 178.379 176.094 0.024 0.000 1.068 9 V CA 0.913 63.255 62.300 0.069 0.000 1.090 9 V CB -0.727 31.177 31.823 0.135 0.000 0.710 9 V HN 0.288 nan 8.190 nan 0.000 0.467 10 V N 0.357 120.286 119.914 0.024 0.000 2.358 10 V HA -0.144 3.976 4.120 -0.001 0.000 0.246 10 V C 2.575 178.688 176.094 0.033 0.000 1.047 10 V CA 2.504 64.797 62.300 -0.011 0.000 1.035 10 V CB -0.313 31.521 31.823 0.018 0.000 0.658 10 V HN 0.539 nan 8.190 nan 0.000 0.452 11 L N -0.390 120.862 121.223 0.048 0.000 2.109 11 L HA -0.054 4.285 4.340 -0.001 0.000 0.207 11 L C 2.688 179.571 176.870 0.022 0.000 1.086 11 L CA 1.287 56.155 54.840 0.046 0.000 0.760 11 L CB -0.757 41.319 42.059 0.029 0.000 0.910 11 L HN 0.345 nan 8.230 nan 0.000 0.437 12 A N 0.302 123.127 122.820 0.008 0.000 1.902 12 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 12 A C 2.516 180.101 177.584 0.001 0.000 1.181 12 A CA 1.769 53.805 52.037 -0.002 0.000 0.623 12 A CB -0.675 18.321 19.000 -0.007 0.000 0.818 12 A HN 0.388 nan 8.150 nan 0.000 0.443 13 A N -0.827 121.991 122.820 -0.004 0.000 1.969 13 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 13 A C 2.395 179.986 177.584 0.012 0.000 1.169 13 A CA 1.931 53.959 52.037 -0.014 0.000 0.635 13 A CB -0.666 18.300 19.000 -0.057 0.000 0.810 13 A HN 0.438 nan 8.150 nan 0.000 0.445 14 S N -0.308 115.418 115.700 0.043 0.000 2.387 14 S HA 0.042 4.512 4.470 -0.001 0.000 0.226 14 S C 2.309 176.935 174.600 0.043 0.000 1.026 14 S CA 0.967 59.220 58.200 0.088 0.000 0.972 14 S CB -0.356 62.923 63.200 0.132 0.000 0.814 14 S HN 0.777 nan 8.310 nan 0.000 0.477 15 A N 1.174 124.004 122.820 0.016 0.000 1.877 15 A HA -0.057 4.263 4.320 -0.001 0.000 0.216 15 A C 2.316 179.903 177.584 0.005 0.000 1.186 15 A CA 1.535 53.571 52.037 -0.002 0.000 0.620 15 A CB -0.931 18.062 19.000 -0.012 0.000 0.822 15 A HN 0.339 nan 8.150 nan 0.000 0.443 16 V N -0.102 119.816 119.914 0.007 0.000 2.343 16 V HA -0.174 3.945 4.120 -0.001 0.000 0.247 16 V C 2.812 178.916 176.094 0.016 0.000 1.051 16 V CA 1.979 64.284 62.300 0.008 0.000 1.036 16 V CB -1.411 30.414 31.823 0.004 0.000 0.654 16 V HN 0.621 nan 8.190 nan 0.000 0.451 17 G N -0.539 108.277 108.800 0.027 0.000 2.422 17 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.218 17 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.218 17 G C 1.752 176.676 174.900 0.040 0.000 1.146 17 G CA 1.040 46.164 45.100 0.040 0.000 0.769 17 G HN 0.604 nan 8.290 nan 0.000 0.547 18 A N 0.868 123.709 122.820 0.035 0.000 1.898 18 A HA 0.203 4.522 4.320 -0.001 0.000 0.216 18 A C 2.713 180.311 177.584 0.023 0.000 1.181 18 A CA 1.996 54.050 52.037 0.028 0.000 0.620 18 A CB -1.050 17.958 19.000 0.014 0.000 0.819 18 A HN 0.501 nan 8.150 nan 0.000 0.442 19 G N -1.052 107.757 108.800 0.016 0.000 2.418 19 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.217 19 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.217 19 G C 1.557 176.468 174.900 0.017 0.000 1.158 19 G CA 1.665 46.773 45.100 0.014 0.000 0.771 19 G HN 0.429 nan 8.290 nan 0.000 0.545 20 T N 1.603 116.169 114.554 0.019 0.000 2.777 20 T HA 0.050 4.400 4.350 -0.001 0.000 0.266 20 T C 2.805 177.520 174.700 0.025 0.000 1.040 20 T CA 1.358 63.471 62.100 0.020 0.000 1.141 20 T CB -0.329 68.551 68.868 0.020 0.000 0.868 20 T HN 0.367 nan 8.240 nan 0.000 0.444 21 A N 1.758 124.597 122.820 0.032 0.000 1.972 21 A HA -0.054 4.266 4.320 -0.001 0.000 0.219 21 A C 2.155 179.760 177.584 0.036 0.000 1.169 21 A CA 1.216 53.276 52.037 0.039 0.000 0.635 21 A CB -0.516 18.512 19.000 0.047 0.000 0.810 21 A HN 0.320 nan 8.150 nan 0.000 0.446 22 M N -0.372 119.246 119.600 0.030 0.000 2.557 22 M HA 0.092 4.572 4.480 -0.001 0.000 0.259 22 M C 1.726 178.038 176.300 0.020 0.000 1.086 22 M CA 0.558 55.873 55.300 0.025 0.000 1.096 22 M CB -1.145 31.469 32.600 0.022 0.000 1.424 22 M HN 0.429 nan 8.290 nan 0.000 0.488 23 I N 0.379 120.961 120.570 0.020 0.000 2.530 23 I HA -0.253 3.917 4.170 -0.001 0.000 0.257 23 I C 2.393 178.520 176.117 0.015 0.000 1.179 23 I CA 0.909 62.218 61.300 0.016 0.000 1.440 23 I CB -0.599 37.410 38.000 0.015 0.000 1.087 23 I HN 0.215 nan 8.210 nan 0.000 0.440 24 A N 1.055 123.887 122.820 0.020 0.000 2.076 24 A HA -0.120 4.199 4.320 -0.001 0.000 0.220 24 A C 2.402 179.990 177.584 0.007 0.000 1.160 24 A CA 1.601 53.649 52.037 0.018 0.000 0.653 24 A CB -1.186 17.832 19.000 0.030 0.000 0.801 24 A HN 0.477 nan 8.150 nan 0.000 0.455 25 G N 0.046 108.850 108.800 0.007 0.000 2.498 25 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.219 25 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.219 25 G C 1.376 176.276 174.900 0.001 0.000 1.119 25 G CA 0.933 46.033 45.100 0.000 0.000 0.766 25 G HN 0.534 nan 8.290 nan 0.000 0.552 26 I N 1.228 121.801 120.570 0.004 0.000 2.194 26 I HA -0.172 3.998 4.170 -0.001 0.000 0.246 26 I C 3.048 179.167 176.117 0.002 0.000 1.093 26 I CA 1.094 62.397 61.300 0.004 0.000 1.355 26 I CB -0.499 37.505 38.000 0.005 0.000 1.046 26 I HN 0.254 nan 8.210 nan 0.000 0.413 27 G N 1.676 110.475 108.800 -0.001 0.000 2.511 27 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.216 27 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.216 27 G C -0.564 174.333 174.900 -0.005 0.000 1.218 27 G CA 0.841 45.938 45.100 -0.004 0.000 0.788 27 G HN 0.296 nan 8.290 nan 0.000 0.560 28 P HA -0.048 nan 4.420 nan 0.000 0.218 28 P C 2.084 179.385 177.300 0.001 0.000 1.148 28 P CA 1.690 64.783 63.100 -0.012 0.000 0.822 28 P CB -0.453 31.230 31.700 -0.027 0.000 0.784 29 G N -0.228 108.573 108.800 0.003 0.000 2.446 29 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 29 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 29 G C 1.625 176.538 174.900 0.021 0.000 1.168 29 G CA 0.908 46.014 45.100 0.010 0.000 0.771 29 G HN 0.155 nan 8.290 nan 0.000 0.551 30 V N 1.482 121.408 119.914 0.020 0.000 2.261 30 V HA -0.055 4.064 4.120 -0.001 0.000 0.246 30 V C 3.155 179.282 176.094 0.055 0.000 1.047 30 V CA 2.156 64.475 62.300 0.031 0.000 1.015 30 V CB -1.171 30.661 31.823 0.014 0.000 0.642 30 V HN 0.443 nan 8.190 nan 0.000 0.446 31 G N -1.212 107.611 108.800 0.038 0.000 2.418 31 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 31 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 31 G C 1.511 176.473 174.900 0.104 0.000 1.158 31 G CA 0.755 45.889 45.100 0.056 0.000 0.771 31 G HN 0.556 nan 8.290 nan 0.000 0.545 32 Q N 0.015 119.852 119.800 0.062 0.000 2.167 32 Q HA 0.021 4.361 4.340 -0.001 0.000 0.202 32 Q C 2.817 178.850 176.000 0.054 0.000 0.970 32 Q CA 0.836 56.669 55.803 0.051 0.000 0.855 32 Q CB -0.270 28.482 28.738 0.022 0.000 0.911 32 Q HN 0.455 nan 8.270 nan 0.000 0.438 33 G N 0.244 109.080 108.800 0.061 0.000 2.418 33 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.217 33 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.217 33 G C 1.182 176.120 174.900 0.063 0.000 1.158 33 G CA 0.793 45.923 45.100 0.050 0.000 0.771 33 G HN 0.392 nan 8.290 nan 0.000 0.545 34 Y N 1.978 122.275 120.300 -0.005 0.000 2.145 34 Y HA 0.006 4.556 4.550 0.000 0.000 0.286 34 Y C 2.915 178.813 175.900 -0.004 0.000 1.145 34 Y CA 1.560 59.657 58.100 -0.004 0.000 1.148 34 Y CB -0.393 38.065 38.460 -0.004 0.000 0.981 34 Y HN 0.244 nan 8.280 nan 0.000 0.507 35 A N 0.618 123.474 122.820 0.061 0.000 1.940 35 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 35 A C 2.411 179.935 177.584 -0.100 0.000 1.176 35 A CA 1.952 53.973 52.037 -0.026 0.000 0.631 35 A CB -1.519 17.515 19.000 0.057 0.000 0.814 35 A HN 0.641 nan 8.150 nan 0.000 0.446 36 A N -0.496 122.285 122.820 -0.065 0.000 1.902 36 A HA 0.126 4.446 4.320 -0.001 0.000 0.217 36 A C 2.414 179.937 177.584 -0.101 0.000 1.181 36 A CA 1.897 53.897 52.037 -0.062 0.000 0.623 36 A CB -1.370 17.611 19.000 -0.032 0.000 0.818 36 A HN 0.735 nan 8.150 nan 0.000 0.443 37 G N -0.236 108.475 108.800 -0.149 0.000 2.418 37 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 37 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 37 G C 1.590 176.367 174.900 -0.205 0.000 1.158 37 G CA 1.058 46.056 45.100 -0.170 0.000 0.771 37 G HN 0.413 nan 8.290 nan 0.000 0.545 38 K N 0.941 121.159 120.400 -0.304 0.000 2.155 38 K HA 0.137 4.457 4.320 -0.001 0.000 0.203 38 K C 2.815 179.336 176.600 -0.133 0.000 1.052 38 K CA 1.031 57.169 56.287 -0.248 0.000 0.948 38 K CB -0.667 31.647 32.500 -0.310 0.000 0.728 38 K HN 0.270 nan 8.250 nan 0.000 0.448 39 A N 1.134 123.889 122.820 -0.109 0.000 1.933 39 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 39 A C 2.500 180.050 177.584 -0.057 0.000 1.175 39 A CA 1.375 53.373 52.037 -0.066 0.000 0.628 39 A CB -0.595 18.374 19.000 -0.051 0.000 0.814 39 A HN 0.046 nan 8.150 nan 0.000 0.444 40 V N 0.015 119.890 119.914 -0.064 0.000 2.307 40 V HA -0.257 3.863 4.120 -0.001 0.000 0.245 40 V C 2.525 178.591 176.094 -0.047 0.000 1.045 40 V CA 2.281 64.552 62.300 -0.049 0.000 1.024 40 V CB -0.622 31.172 31.823 -0.050 0.000 0.651 40 V HN 0.795 nan 8.190 nan 0.000 0.449 41 E N -0.298 119.867 120.200 -0.059 0.000 2.153 41 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 41 E C 2.238 178.815 176.600 -0.039 0.000 0.988 41 E CA 1.475 57.845 56.400 -0.050 0.000 0.811 41 E CB -0.008 29.654 29.700 -0.063 0.000 0.746 41 E HN 0.565 nan 8.360 nan 0.000 0.466 42 S N -0.247 115.428 115.700 -0.042 0.000 2.406 42 S HA -0.079 4.390 4.470 -0.001 0.000 0.224 42 S C 2.008 176.593 174.600 -0.024 0.000 1.030 42 S CA 0.824 59.005 58.200 -0.031 0.000 0.958 42 S CB 0.325 63.506 63.200 -0.032 0.000 0.811 42 S HN 0.417 nan 8.310 nan 0.000 0.489 43 V N 0.268 120.167 119.914 -0.025 0.000 2.667 43 V HA 0.124 4.243 4.120 -0.001 0.000 0.252 43 V C 2.170 178.254 176.094 -0.017 0.000 1.065 43 V CA 1.245 63.533 62.300 -0.019 0.000 1.083 43 V CB -1.279 30.532 31.823 -0.019 0.000 0.692 43 V HN 0.367 nan 8.190 nan 0.000 0.468 44 A N 0.568 123.377 122.820 -0.019 0.000 1.872 44 A HA -0.062 4.258 4.320 -0.001 0.000 0.214 44 A C 2.476 180.052 177.584 -0.013 0.000 1.187 44 A CA 1.658 53.686 52.037 -0.016 0.000 0.614 44 A CB -0.532 18.457 19.000 -0.018 0.000 0.826 44 A HN 0.488 nan 8.150 nan 0.000 0.442 45 R N -0.725 119.766 120.500 -0.014 0.000 2.090 45 R HA -0.008 4.331 4.340 -0.001 0.000 0.228 45 R C 0.146 176.440 176.300 -0.010 0.000 1.110 45 R CA 1.188 57.281 56.100 -0.012 0.000 0.973 45 R CB 0.024 30.317 30.300 -0.012 0.000 0.869 45 R HN 0.591 nan 8.270 nan 0.000 0.440 46 Q N -0.673 119.121 119.800 -0.011 0.000 3.048 46 Q HA 0.195 4.535 4.340 -0.001 0.000 0.337 46 Q C -2.345 173.650 176.000 -0.009 0.000 0.845 46 Q CA -1.480 54.318 55.803 -0.009 0.000 0.942 46 Q CB 1.664 30.397 28.738 -0.009 0.000 1.454 46 Q HN 0.058 nan 8.270 nan 0.000 0.392 47 P HA -0.235 nan 4.420 nan 0.000 0.218 47 P C 0.576 177.872 177.300 -0.007 0.000 1.146 47 P CA 1.567 64.662 63.100 -0.008 0.000 0.820 47 P CB 0.336 32.032 31.700 -0.007 0.000 0.778 48 E N -0.297 119.900 120.200 -0.006 0.000 2.274 48 E HA -0.004 4.345 4.350 -0.001 0.000 0.194 48 E C 1.664 178.261 176.600 -0.005 0.000 0.996 48 E CA 1.080 57.477 56.400 -0.005 0.000 0.840 48 E CB -0.936 28.761 29.700 -0.004 0.000 0.772 48 E HN 0.198 nan 8.360 nan 0.000 0.491 49 A N 0.956 123.772 122.820 -0.006 0.000 2.462 49 A HA 0.140 4.460 4.320 -0.001 0.000 0.261 49 A C 1.633 179.213 177.584 -0.007 0.000 1.323 49 A CA -0.146 51.887 52.037 -0.006 0.000 0.913 49 A CB -0.337 18.659 19.000 -0.006 0.000 1.028 49 A HN 0.098 nan 8.150 nan 0.000 0.511 50 K N 0.205 120.600 120.400 -0.008 0.000 2.063 50 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 50 K C 1.958 178.554 176.600 -0.008 0.000 1.048 50 K CA 1.672 57.954 56.287 -0.009 0.000 0.928 50 K CB -0.407 32.088 32.500 -0.008 0.000 0.713 50 K HN 0.419 nan 8.250 nan 0.000 0.442 51 G N 1.005 109.801 108.800 -0.006 0.000 2.459 51 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.217 51 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.217 51 G C 1.080 175.977 174.900 -0.005 0.000 1.183 51 G CA 1.203 46.300 45.100 -0.005 0.000 0.776 51 G HN 0.332 nan 8.290 nan 0.000 0.552 52 D N 0.354 120.752 120.400 -0.004 0.000 2.144 52 D HA -0.028 4.612 4.640 -0.001 0.000 0.200 52 D C 2.559 178.856 176.300 -0.005 0.000 0.978 52 D CA 0.317 54.315 54.000 -0.004 0.000 0.833 52 D CB -0.123 40.675 40.800 -0.003 0.000 0.961 52 D HN 0.366 nan 8.370 nan 0.000 0.470 53 I N 0.481 121.046 120.570 -0.008 0.000 2.179 53 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 53 I C 2.321 178.431 176.117 -0.011 0.000 1.088 53 I CA 0.851 62.144 61.300 -0.011 0.000 1.357 53 I CB -0.041 37.950 38.000 -0.015 0.000 1.051 53 I HN -0.035 nan 8.210 nan 0.000 0.409 54 I N 0.132 120.695 120.570 -0.010 0.000 2.406 54 I HA -0.221 3.949 4.170 -0.001 0.000 0.249 54 I C 2.717 178.830 176.117 -0.007 0.000 1.122 54 I CA 1.359 62.653 61.300 -0.010 0.000 1.431 54 I CB -0.242 37.753 38.000 -0.009 0.000 1.087 54 I HN 0.303 nan 8.210 nan 0.000 0.424 55 S N -0.317 115.380 115.700 -0.005 0.000 2.387 55 S HA -0.134 4.335 4.470 -0.001 0.000 0.226 55 S C 1.947 176.546 174.600 -0.001 0.000 1.026 55 S CA 1.543 59.742 58.200 -0.003 0.000 0.972 55 S CB -0.678 62.520 63.200 -0.002 0.000 0.814 55 S HN 0.315 nan 8.310 nan 0.000 0.477 56 T N 2.204 116.757 114.554 -0.001 0.000 2.857 56 T HA 0.088 4.438 4.350 -0.001 0.000 0.266 56 T C 1.709 176.410 174.700 0.002 0.000 1.048 56 T CA 1.374 63.475 62.100 0.001 0.000 1.139 56 T CB -0.377 68.493 68.868 0.002 0.000 0.874 56 T HN 0.449 nan 8.240 nan 0.000 0.455 57 M N 0.894 120.493 119.600 -0.002 0.000 2.117 57 M HA -0.102 4.378 4.480 -0.001 0.000 0.262 57 M C 2.101 178.401 176.300 -0.000 0.000 1.065 57 M CA 1.583 56.882 55.300 -0.003 0.000 1.114 57 M CB -0.236 32.357 32.600 -0.011 0.000 1.361 57 M HN 0.082 nan 8.290 nan 0.000 0.408 58 V N 0.724 120.637 119.914 -0.002 0.000 2.358 58 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 58 V C 2.392 178.486 176.094 -0.001 0.000 1.047 58 V CA 1.499 63.797 62.300 -0.002 0.000 1.035 58 V CB -0.658 31.163 31.823 -0.003 0.000 0.658 58 V HN 0.559 nan 8.190 nan 0.000 0.452 59 L N 0.380 121.604 121.223 0.001 0.000 1.994 59 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 59 L C 2.442 179.314 176.870 0.004 0.000 1.071 59 L CA 2.273 57.114 54.840 0.002 0.000 0.745 59 L CB -0.990 41.071 42.059 0.004 0.000 0.892 59 L HN 0.444 nan 8.230 nan 0.000 0.431 60 G N -1.244 107.561 108.800 0.008 0.000 2.422 60 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.218 60 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.218 60 G C 1.409 176.316 174.900 0.011 0.000 1.146 60 G CA 0.484 45.592 45.100 0.013 0.000 0.769 60 G HN 0.481 nan 8.290 nan 0.000 0.547 61 Q N -0.013 119.792 119.800 0.008 0.000 2.123 61 Q HA 0.098 4.438 4.340 -0.001 0.000 0.199 61 Q C 3.037 179.032 176.000 -0.009 0.000 0.966 61 Q CA 0.921 56.727 55.803 0.004 0.000 0.845 61 Q CB -0.203 28.537 28.738 0.003 0.000 0.907 61 Q HN 0.469 nan 8.270 nan 0.000 0.439 62 A N 0.418 123.232 122.820 -0.010 0.000 1.908 62 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 62 A C 2.309 179.876 177.584 -0.028 0.000 1.181 62 A CA 1.493 53.519 52.037 -0.018 0.000 0.627 62 A CB -0.806 18.187 19.000 -0.011 0.000 0.818 62 A HN 0.220 nan 8.150 nan 0.000 0.445 63 V N -0.266 119.637 119.914 -0.018 0.000 2.343 63 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 63 V C 2.954 179.026 176.094 -0.038 0.000 1.051 63 V CA 1.917 64.204 62.300 -0.021 0.000 1.036 63 V CB -1.096 30.725 31.823 -0.004 0.000 0.654 63 V HN 0.617 nan 8.190 nan 0.000 0.451 64 A N -0.339 122.464 122.820 -0.028 0.000 2.172 64 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 64 A C 2.106 179.653 177.584 -0.063 0.000 1.154 64 A CA 1.571 53.587 52.037 -0.034 0.000 0.701 64 A CB -0.372 18.622 19.000 -0.010 0.000 0.789 64 A HN 0.577 nan 8.150 nan 0.000 0.465 65 E N 0.584 120.740 120.200 -0.074 0.000 2.299 65 E HA -0.098 4.252 4.350 -0.001 0.000 0.193 65 E C 2.043 178.537 176.600 -0.177 0.000 0.998 65 E CA 1.194 57.538 56.400 -0.093 0.000 0.851 65 E CB -0.287 29.373 29.700 -0.067 0.000 0.795 65 E HN 0.642 nan 8.360 nan 0.000 0.492 66 S N -0.614 114.939 115.700 -0.244 0.000 2.370 66 S HA -0.243 4.227 4.470 -0.001 0.000 0.226 66 S C 2.175 176.226 174.600 -0.916 0.000 1.033 66 S CA 1.869 59.764 58.200 -0.509 0.000 1.011 66 S CB -1.379 61.557 63.200 -0.441 0.000 0.852 66 S HN 0.436 nan 8.310 nan 0.000 0.457 67 T N -1.461 112.742 114.554 -0.585 0.000 2.995 67 T HA 0.200 4.550 4.350 -0.001 0.000 0.269 67 T C 1.934 176.525 174.700 -0.182 0.000 1.091 67 T CA 0.940 62.809 62.100 -0.385 0.000 1.128 67 T CB -0.987 67.841 68.868 -0.066 0.000 0.891 67 T HN 0.497 nan 8.240 nan 0.000 0.492 68 G N 1.868 110.567 108.800 -0.168 0.000 2.402 68 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.216 68 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.216 68 G C 1.438 176.296 174.900 -0.071 0.000 1.162 68 G CA 0.538 45.589 45.100 -0.082 0.000 0.777 68 G HN 0.447 nan 8.290 nan 0.000 0.539 69 I N 0.308 120.794 120.570 -0.140 0.000 2.315 69 I HA -0.067 4.103 4.170 -0.001 0.000 0.248 69 I C 2.499 178.646 176.117 0.051 0.000 1.117 69 I CA 0.544 61.803 61.300 -0.068 0.000 1.404 69 I CB -1.240 36.701 38.000 -0.098 0.000 1.071 69 I HN 0.140 nan 8.210 nan 0.000 0.419 70 Y N 1.235 121.542 120.300 0.012 0.000 2.145 70 Y HA -0.142 4.407 4.550 -0.001 0.000 0.286 70 Y C 3.007 178.916 175.900 0.014 0.000 1.145 70 Y CA 0.837 58.944 58.100 0.012 0.000 1.148 70 Y CB -1.474 36.992 38.460 0.010 0.000 0.981 70 Y HN 0.092 nan 8.280 nan 0.000 0.507 71 S N 0.031 115.832 115.700 0.169 0.000 2.368 71 S HA -0.155 4.315 4.470 -0.001 0.000 0.225 71 S C 2.110 176.756 174.600 0.077 0.000 1.030 71 S CA 1.179 59.440 58.200 0.102 0.000 0.999 71 S CB -0.701 62.540 63.200 0.068 0.000 0.844 71 S HN 0.345 nan 8.310 nan 0.000 0.459 72 L N 1.767 123.030 121.223 0.066 0.000 2.042 72 L HA -0.042 4.298 4.340 -0.001 0.000 0.210 72 L C 2.129 179.041 176.870 0.071 0.000 1.076 72 L CA 1.611 56.486 54.840 0.058 0.000 0.749 72 L CB -0.717 41.368 42.059 0.043 0.000 0.893 72 L HN 0.131 nan 8.230 nan 0.000 0.432 73 V N -0.376 119.589 119.914 0.085 0.000 2.358 73 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 73 V C 2.501 178.633 176.094 0.064 0.000 1.047 73 V CA 1.430 63.778 62.300 0.079 0.000 1.035 73 V CB -0.505 31.374 31.823 0.094 0.000 0.658 73 V HN 0.366 nan 8.190 nan 0.000 0.452 74 I N 0.587 121.196 120.570 0.065 0.000 2.315 74 I HA -0.179 3.991 4.170 -0.001 0.000 0.248 74 I C 2.637 178.780 176.117 0.043 0.000 1.117 74 I CA 1.882 63.210 61.300 0.046 0.000 1.404 74 I CB -1.543 36.488 38.000 0.052 0.000 1.071 74 I HN 0.308 nan 8.210 nan 0.000 0.419 75 A N 0.612 123.463 122.820 0.050 0.000 1.930 75 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 75 A C 2.350 179.959 177.584 0.041 0.000 1.175 75 A CA 1.041 53.102 52.037 0.040 0.000 0.627 75 A CB -0.678 18.346 19.000 0.041 0.000 0.815 75 A HN 0.394 nan 8.150 nan 0.000 0.443 76 L N -0.751 120.519 121.223 0.078 0.000 2.217 76 L HA -0.053 4.286 4.340 -0.001 0.000 0.211 76 L C 2.300 179.247 176.870 0.128 0.000 1.107 76 L CA 0.585 55.513 54.840 0.147 0.000 0.783 76 L CB -0.354 41.807 42.059 0.171 0.000 0.919 76 L HN 0.364 nan 8.230 nan 0.000 0.442 77 I N -0.327 120.281 120.570 0.063 0.000 2.233 77 I HA -0.285 3.885 4.170 -0.001 0.000 0.243 77 I C 2.331 178.444 176.117 -0.007 0.000 1.093 77 I CA 1.243 62.557 61.300 0.025 0.000 1.380 77 I CB -0.098 37.893 38.000 -0.014 0.000 1.067 77 I HN 0.181 nan 8.210 nan 0.000 0.413 78 L N 0.088 121.305 121.223 -0.009 0.000 2.131 78 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 78 L C 2.340 179.185 176.870 -0.042 0.000 1.092 78 L CA 1.214 56.049 54.840 -0.008 0.000 0.759 78 L CB -0.339 41.739 42.059 0.032 0.000 0.903 78 L HN 0.298 nan 8.230 nan 0.000 0.435 79 L N -2.467 118.696 121.223 -0.101 0.000 2.202 79 L HA -0.097 4.242 4.340 -0.001 0.000 0.205 79 L C 1.621 178.270 176.870 -0.367 0.000 1.083 79 L CA 1.141 55.802 54.840 -0.297 0.000 0.790 79 L CB -0.149 41.603 42.059 -0.512 0.000 0.942 79 L HN 0.240 nan 8.230 nan 0.000 0.452 80 Y N -1.385 118.916 120.300 0.002 0.000 2.432 80 Y HA 0.400 4.950 4.550 -0.000 0.000 0.252 80 Y C 1.045 176.939 175.900 -0.010 0.000 1.097 80 Y CA -0.043 58.056 58.100 -0.002 0.000 1.250 80 Y CB 0.862 39.321 38.460 -0.001 0.000 1.245 80 Y HN -0.004 nan 8.280 nan 0.000 0.522 81 A N 0.483 123.366 122.820 0.106 0.000 3.045 81 A HA 0.145 4.464 4.320 -0.001 0.000 0.244 81 A C -0.650 176.921 177.584 -0.021 0.000 0.917 81 A CA -0.515 51.547 52.037 0.042 0.000 1.075 81 A CB -0.369 18.652 19.000 0.034 0.000 1.202 81 A HN 0.195 nan 8.150 nan 0.000 0.486 82 N N 1.726 120.412 118.700 -0.024 0.000 2.411 82 N HA 0.066 4.806 4.740 -0.001 0.000 0.265 82 N C -1.752 173.682 175.510 -0.127 0.000 1.266 82 N CA -0.403 52.604 53.050 -0.072 0.000 0.889 82 N CB 1.249 39.735 38.487 -0.001 0.000 1.069 82 N HN 0.155 nan 8.380 nan 0.000 0.476 83 P HA 0.111 nan 4.420 nan 0.000 0.251 83 P C 0.572 177.704 177.300 -0.279 0.000 1.223 83 P CA 0.547 63.455 63.100 -0.320 0.000 0.796 83 P CB 0.101 31.530 31.700 -0.452 0.000 1.068 84 F N 0.069 120.024 119.950 0.009 0.000 2.317 84 F HA -0.073 4.453 4.527 -0.000 0.000 0.293 84 F C 2.381 178.188 175.800 0.011 0.000 1.085 84 F CA 0.422 58.427 58.000 0.009 0.000 1.390 84 F CB -0.883 38.122 39.000 0.008 0.000 1.077 84 F HN -0.280 nan 8.300 nan 0.000 0.517 85 V N -1.258 118.761 119.914 0.175 0.000 2.469 85 V HA -0.151 3.969 4.120 -0.001 0.000 0.251 85 V C 2.161 178.300 176.094 0.076 0.000 1.064 85 V CA 2.127 64.493 62.300 0.109 0.000 1.066 85 V CB -1.769 30.099 31.823 0.074 0.000 0.667 85 V HN 0.329 nan 8.190 nan 0.000 0.461 86 G N 0.026 108.860 108.800 0.057 0.000 2.511 86 G HA2 0.012 3.972 3.960 -0.001 0.000 0.217 86 G HA3 0.012 3.972 3.960 -0.001 0.000 0.217 86 G C 1.474 176.402 174.900 0.046 0.000 1.133 86 G CA 0.668 45.791 45.100 0.039 0.000 0.792 86 G HN 0.546 nan 8.290 nan 0.000 0.539 87 L N 0.191 121.457 121.223 0.071 0.000 2.478 87 L HA 0.259 4.598 4.340 -0.001 0.000 0.223 87 L C 0.722 177.630 176.870 0.064 0.000 1.140 87 L CA -0.154 54.730 54.840 0.073 0.000 0.842 87 L CB -0.192 41.935 42.059 0.113 0.000 0.953 87 L HN 0.087 nan 8.230 nan 0.000 0.452 88 L N 0.852 122.115 121.223 0.066 0.000 2.361 88 L HA 0.307 4.646 4.340 -0.001 0.000 0.278 88 L C 1.193 178.085 176.870 0.036 0.000 1.113 88 L CA 0.021 54.891 54.840 0.051 0.000 0.849 88 L CB 0.109 42.202 42.059 0.057 0.000 1.155 88 L HN 0.239 nan 8.230 nan 0.000 0.452 89 G N 0.000 108.816 108.800 0.026 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 89 G CA 0.000 45.111 45.100 0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925