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 1nco_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAPTATVTPS SGLSDGTVVK VAGAGLQAGT AYDVGQcAWV DTGVLAcNPA DATA SEQUENCE DFSSVTADAN GSASTSLTVR RSFEGFLFDG TRWGTVDcTT AAcQVGLSDA DATA SEQUENCE AGNGPEGVAI SFN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 A N 3.397 126.211 122.820 -0.010 0.000 2.520 2 A HA 0.577 4.897 4.320 0.001 0.000 0.235 2 A C -1.615 175.957 177.584 -0.019 0.000 1.065 2 A CA -0.350 51.681 52.037 -0.010 0.000 0.764 2 A CB -0.434 18.560 19.000 -0.009 0.000 1.002 2 A HN 0.606 nan 8.150 nan 0.000 0.502 3 P HA 0.254 nan 4.420 nan 0.000 0.271 3 P C -0.291 176.979 177.300 -0.050 0.000 1.216 3 P CA 0.190 63.261 63.100 -0.048 0.000 0.776 3 P CB 0.763 32.428 31.700 -0.058 0.000 0.881 4 T N -0.879 113.637 114.554 -0.063 0.000 2.907 4 T HA 0.775 5.126 4.350 0.001 0.000 0.292 4 T C -0.680 173.976 174.700 -0.074 0.000 1.043 4 T CA -0.949 61.118 62.100 -0.055 0.000 1.003 4 T CB 1.861 70.704 68.868 -0.042 0.000 1.084 4 T HN 0.502 nan 8.240 nan 0.000 0.483 5 A N 1.562 124.346 122.820 -0.061 0.000 2.365 5 A HA 0.825 5.146 4.320 0.001 0.000 0.318 5 A C -0.171 177.385 177.584 -0.046 0.000 1.091 5 A CA -0.829 51.169 52.037 -0.065 0.000 0.763 5 A CB 1.441 20.403 19.000 -0.064 0.000 1.248 5 A HN 0.896 nan 8.150 nan 0.000 0.442 6 T N 1.067 115.593 114.554 -0.046 0.000 2.861 6 T HA 0.593 4.944 4.350 0.001 0.000 0.287 6 T C -0.981 173.696 174.700 -0.038 0.000 1.003 6 T CA -0.383 61.694 62.100 -0.037 0.000 0.977 6 T CB 1.534 70.381 68.868 -0.035 0.000 0.996 6 T HN 0.562 nan 8.240 nan 0.000 0.448 7 V N 3.031 122.925 119.914 -0.035 0.000 2.483 7 V HA 0.640 4.760 4.120 0.001 0.000 0.297 7 V C -0.380 175.691 176.094 -0.037 0.000 1.027 7 V CA -0.663 61.615 62.300 -0.037 0.000 0.855 7 V CB 2.007 33.808 31.823 -0.037 0.000 0.995 7 V HN 1.044 nan 8.190 nan 0.000 0.424 8 T N 6.913 121.446 114.554 -0.035 0.000 2.879 8 T HA 0.493 4.844 4.350 0.001 0.000 0.290 8 T C -2.718 171.962 174.700 -0.034 0.000 0.993 8 T CA -1.036 61.044 62.100 -0.034 0.000 0.975 8 T CB 2.349 71.200 68.868 -0.027 0.000 0.981 8 T HN 0.510 nan 8.240 nan 0.000 0.439 9 P HA 0.254 nan 4.420 nan 0.000 0.274 9 P C 0.195 177.451 177.300 -0.072 0.000 1.246 9 P CA -0.520 62.550 63.100 -0.051 0.000 0.795 9 P CB 0.906 32.577 31.700 -0.050 0.000 1.006 10 S N -1.682 113.972 115.700 -0.077 0.000 2.666 10 S HA 0.225 4.696 4.470 0.001 0.000 0.239 10 S C 0.616 175.139 174.600 -0.128 0.000 1.031 10 S CA -0.200 57.941 58.200 -0.099 0.000 1.015 10 S CB -0.405 62.757 63.200 -0.064 0.000 0.981 10 S HN 0.688 nan 8.310 nan 0.000 0.547 11 S N -0.462 115.168 115.700 -0.116 0.000 2.651 11 S HA 0.727 5.198 4.470 0.001 0.000 0.279 11 S C 0.654 175.191 174.600 -0.105 0.000 1.148 11 S CA -0.177 57.954 58.200 -0.114 0.000 0.837 11 S CB 0.789 63.953 63.200 -0.060 0.000 1.138 11 S HN 1.404 nan 8.310 nan 0.000 0.478 12 G N 0.324 109.077 108.800 -0.078 0.000 2.283 12 G HA2 -0.199 3.762 3.960 0.001 0.000 0.280 12 G HA3 -0.199 3.762 3.960 0.001 0.000 0.280 12 G C -0.154 174.709 174.900 -0.061 0.000 1.029 12 G CA 0.624 45.698 45.100 -0.043 0.000 0.840 12 G HN 0.823 nan 8.290 nan 0.000 0.505 13 L N -0.107 121.020 121.223 -0.161 0.000 2.399 13 L HA 0.618 4.959 4.340 0.001 0.000 0.266 13 L C 0.814 177.736 176.870 0.087 0.000 1.114 13 L CA -0.534 54.190 54.840 -0.193 0.000 0.804 13 L CB 1.437 43.101 42.059 -0.657 0.000 1.146 13 L HN 0.185 nan 8.230 nan 0.000 0.451 14 S N -0.596 115.220 115.700 0.193 0.000 2.726 14 S HA 0.219 4.690 4.470 0.001 0.000 0.308 14 S C -0.958 173.871 174.600 0.381 0.000 1.115 14 S CA -0.701 57.675 58.200 0.294 0.000 0.965 14 S CB 1.772 65.061 63.200 0.148 0.000 1.145 14 S HN 0.629 nan 8.310 nan 0.000 0.532 15 D N -0.149 120.384 120.400 0.222 0.000 2.425 15 D HA 0.445 5.086 4.640 0.001 0.000 0.247 15 D C 1.128 177.510 176.300 0.137 0.000 1.147 15 D CA 1.546 55.631 54.000 0.141 0.000 0.879 15 D CB 0.146 40.969 40.800 0.039 0.000 1.179 15 D HN 0.736 nan 8.370 nan 0.000 0.456 16 G N 2.398 111.285 108.800 0.145 0.000 2.175 16 G HA2 -0.263 3.698 3.960 0.001 0.000 0.244 16 G HA3 -0.263 3.698 3.960 0.001 0.000 0.244 16 G C 0.585 175.548 174.900 0.105 0.000 0.982 16 G CA 0.238 45.401 45.100 0.106 0.000 0.641 16 G HN 0.657 nan 8.290 nan 0.000 0.527 17 T N 1.194 115.827 114.554 0.131 0.000 2.928 17 T HA 0.409 4.760 4.350 0.001 0.000 0.305 17 T C 0.637 175.373 174.700 0.060 0.000 1.035 17 T CA 0.269 62.416 62.100 0.078 0.000 1.145 17 T CB 2.002 70.901 68.868 0.052 0.000 0.963 17 T HN 0.497 nan 8.240 nan 0.000 0.545 18 V N 5.227 125.163 119.914 0.036 0.000 2.383 18 V HA 0.400 4.521 4.120 0.001 0.000 0.275 18 V C 0.456 176.555 176.094 0.009 0.000 1.036 18 V CA -0.653 61.662 62.300 0.026 0.000 0.889 18 V CB 0.924 32.760 31.823 0.022 0.000 0.985 18 V HN 0.780 nan 8.190 nan 0.000 0.459 19 V N 2.360 122.275 119.914 0.003 0.000 2.732 19 V HA 0.653 4.774 4.120 0.001 0.000 0.310 19 V C -0.249 175.837 176.094 -0.013 0.000 1.053 19 V CA -1.116 61.176 62.300 -0.013 0.000 0.957 19 V CB 1.690 33.498 31.823 -0.026 0.000 1.018 19 V HN 0.832 nan 8.190 nan 0.000 0.452 20 K N 2.432 122.821 120.400 -0.018 0.000 2.234 20 K HA 0.642 4.963 4.320 0.001 0.000 0.277 20 K C -1.360 175.224 176.600 -0.028 0.000 1.038 20 K CA -0.552 55.724 56.287 -0.020 0.000 0.888 20 K CB 1.592 34.081 32.500 -0.019 0.000 1.091 20 K HN 0.709 nan 8.250 nan 0.000 0.467 21 V N 3.629 123.524 119.914 -0.032 0.000 2.347 21 V HA 0.483 4.604 4.120 0.001 0.000 0.280 21 V C -0.280 175.785 176.094 -0.048 0.000 1.021 21 V CA -0.874 61.400 62.300 -0.043 0.000 0.847 21 V CB 0.967 32.761 31.823 -0.049 0.000 0.990 21 V HN 0.885 nan 8.190 nan 0.000 0.444 22 A N 3.921 126.710 122.820 -0.051 0.000 2.303 22 A HA 0.871 5.192 4.320 0.001 0.000 0.320 22 A C 0.296 177.835 177.584 -0.075 0.000 1.192 22 A CA -0.183 51.821 52.037 -0.055 0.000 0.821 22 A CB 1.218 20.192 19.000 -0.043 0.000 1.188 22 A HN 0.983 nan 8.150 nan 0.000 0.492 23 G N 0.428 109.168 108.800 -0.099 0.000 2.420 23 G HA2 0.774 4.735 3.960 0.001 0.000 0.331 23 G HA3 0.774 4.735 3.960 0.001 0.000 0.331 23 G C -0.424 174.403 174.900 -0.121 0.000 1.168 23 G CA 0.092 45.108 45.100 -0.140 0.000 0.936 23 G HN 1.578 nan 8.290 nan 0.000 0.479 24 A N -0.098 122.654 122.820 -0.113 0.000 2.566 24 A HA 0.855 5.176 4.320 0.001 0.000 0.292 24 A C 0.699 178.234 177.584 -0.082 0.000 1.112 24 A CA 0.175 52.162 52.037 -0.083 0.000 0.707 24 A CB 1.106 20.073 19.000 -0.055 0.000 1.302 24 A HN 2.546 nan 8.150 nan 0.000 0.409 25 G N -0.608 108.158 108.800 -0.056 0.000 2.198 25 G HA2 -0.158 3.803 3.960 0.001 0.000 0.260 25 G HA3 -0.158 3.803 3.960 0.001 0.000 0.260 25 G C 0.073 174.945 174.900 -0.048 0.000 1.025 25 G CA 0.741 45.817 45.100 -0.041 0.000 0.769 25 G HN 0.847 nan 8.290 nan 0.000 0.507 26 L N -0.858 120.322 121.223 -0.071 0.000 2.448 26 L HA 0.437 4.778 4.340 0.001 0.000 0.258 26 L C 1.103 178.014 176.870 0.068 0.000 1.104 26 L CA -0.937 53.865 54.840 -0.063 0.000 0.800 26 L CB 0.469 42.370 42.059 -0.263 0.000 1.241 26 L HN 0.089 nan 8.230 nan 0.000 0.472 27 Q N 1.086 121.006 119.800 0.200 0.000 2.293 27 Q HA 0.274 4.615 4.340 0.001 0.000 0.263 27 Q C -0.265 175.817 176.000 0.137 0.000 1.002 27 Q CA -0.450 55.446 55.803 0.153 0.000 0.910 27 Q CB 1.499 30.330 28.738 0.155 0.000 1.185 27 Q HN 0.640 nan 8.270 nan 0.000 0.401 28 A N 1.980 124.846 122.820 0.076 0.000 2.546 28 A HA 0.359 4.680 4.320 0.001 0.000 0.243 28 A C 1.279 178.893 177.584 0.049 0.000 1.063 28 A CA 0.818 52.889 52.037 0.057 0.000 0.757 28 A CB -0.252 18.768 19.000 0.033 0.000 0.991 28 A HN 1.020 nan 8.150 nan 0.000 0.503 29 G N 2.145 110.973 108.800 0.047 0.000 2.220 29 G HA2 -0.252 3.708 3.960 0.001 0.000 0.269 29 G HA3 -0.252 3.708 3.960 0.001 0.000 0.269 29 G C 0.595 175.497 174.900 0.003 0.000 0.977 29 G CA 0.889 46.003 45.100 0.024 0.000 0.634 29 G HN 1.165 nan 8.290 nan 0.000 0.539 30 T N 1.269 115.825 114.554 0.004 0.000 2.910 30 T HA 0.611 4.962 4.350 0.001 0.000 0.293 30 T C 0.642 175.222 174.700 -0.199 0.000 1.015 30 T CA 0.484 62.494 62.100 -0.150 0.000 1.094 30 T CB 1.526 70.240 68.868 -0.256 0.000 0.968 30 T HN 1.260 nan 8.240 nan 0.000 0.521 31 A N 2.589 125.238 122.820 -0.285 0.000 2.310 31 A HA 0.668 4.989 4.320 0.001 0.000 0.299 31 A C -1.260 176.055 177.584 -0.448 0.000 1.147 31 A CA -0.454 51.462 52.037 -0.203 0.000 0.818 31 A CB 0.162 19.091 19.000 -0.119 0.000 1.096 31 A HN 0.819 nan 8.150 nan 0.000 0.495 32 Y N 0.688 120.967 120.300 -0.035 0.000 2.425 32 Y HA 0.324 4.874 4.550 0.001 0.000 0.344 32 Y C -0.171 175.679 175.900 -0.082 0.000 0.969 32 Y CA -0.795 57.272 58.100 -0.055 0.000 1.052 32 Y CB 1.802 40.227 38.460 -0.059 0.000 1.215 32 Y HN 0.622 nan 8.280 nan 0.000 0.451 33 D N 1.845 122.252 120.400 0.012 0.000 2.345 33 D HA 0.358 4.999 4.640 0.001 0.000 0.247 33 D C -0.821 175.356 176.300 -0.206 0.000 1.108 33 D CA 0.186 54.107 54.000 -0.133 0.000 0.894 33 D CB 1.638 42.289 40.800 -0.247 0.000 1.203 33 D HN 0.166 nan 8.370 nan 0.000 0.430 34 V N 1.298 121.045 119.914 -0.278 0.000 2.487 34 V HA 0.847 4.968 4.120 0.001 0.000 0.298 34 V C 0.674 176.523 176.094 -0.408 0.000 1.028 34 V CA -0.523 61.630 62.300 -0.245 0.000 0.860 34 V CB 1.567 33.323 31.823 -0.112 0.000 0.991 34 V HN 0.692 nan 8.190 nan 0.000 0.427 35 G N 3.311 111.863 108.800 -0.413 0.000 2.559 35 G HA2 0.534 4.495 3.960 0.001 0.000 0.291 35 G HA3 0.534 4.495 3.960 0.001 0.000 0.291 35 G C -1.964 172.860 174.900 -0.127 0.000 1.424 35 G CA -0.564 44.332 45.100 -0.340 0.000 0.786 35 G HN 0.601 nan 8.290 nan 0.000 0.485 36 Q N -0.920 118.877 119.800 -0.005 0.000 2.282 36 Q HA 0.656 4.997 4.340 0.001 0.000 0.260 36 Q C -1.052 174.894 176.000 -0.090 0.000 0.964 36 Q CA -0.541 55.229 55.803 -0.055 0.000 0.880 36 Q CB 1.588 30.266 28.738 -0.101 0.000 1.286 36 Q HN 0.667 nan 8.270 nan 0.000 0.445 37 c N 1.809 120.403 118.600 -0.009 0.000 3.241 37 c HA 0.958 5.528 4.570 0.001 0.000 0.312 37 c C -1.014 173.143 174.090 0.113 0.000 1.350 37 c CA -0.718 55.639 56.329 0.046 0.000 1.415 37 c CB 1.710 44.177 42.510 -0.071 0.000 1.770 37 c HN 0.930 nan 8.230 nan 0.000 0.466 38 A N 0.512 123.384 122.820 0.086 0.000 2.393 38 A HA 0.726 5.047 4.320 0.001 0.000 0.306 38 A C -1.299 176.191 177.584 -0.157 0.000 1.050 38 A CA -0.222 51.827 52.037 0.020 0.000 0.724 38 A CB 0.844 19.865 19.000 0.034 0.000 1.248 38 A HN 0.835 nan 8.150 nan 0.000 0.424 39 W N 3.251 124.514 121.300 -0.060 0.000 2.356 39 W HA 0.341 5.002 4.660 0.002 0.000 0.311 39 W C 0.747 177.148 176.519 -0.196 0.000 1.328 39 W CA 0.468 57.750 57.345 -0.105 0.000 1.251 39 W CB 1.593 31.019 29.460 -0.057 0.000 1.280 39 W HN 0.677 nan 8.180 nan 0.000 0.524 40 V N 0.391 120.195 119.914 -0.184 0.000 3.528 40 V HA 0.253 4.374 4.120 0.001 0.000 0.294 40 V C -0.237 175.797 176.094 -0.100 0.000 1.404 40 V CA 0.438 62.512 62.300 -0.377 0.000 1.065 40 V CB 0.465 31.500 31.823 -1.312 0.000 0.904 40 V HN 0.436 nan 8.190 nan 0.000 0.435 41 D N -0.918 119.516 120.400 0.057 0.000 2.710 41 D HA 0.224 4.865 4.640 0.001 0.000 0.276 41 D C -0.761 175.629 176.300 0.150 0.000 1.267 41 D CA -0.138 53.923 54.000 0.102 0.000 0.772 41 D CB 1.844 42.706 40.800 0.103 0.000 1.299 41 D HN 0.027 nan 8.370 nan 0.000 0.421 42 T N 1.048 115.649 114.554 0.078 0.000 2.792 42 T HA 0.461 4.812 4.350 0.001 0.000 0.286 42 T C 1.210 175.960 174.700 0.083 0.000 0.970 42 T CA 1.207 63.322 62.100 0.024 0.000 1.187 42 T CB 0.077 68.942 68.868 -0.004 0.000 0.915 42 T HN 0.751 nan 8.240 nan 0.000 0.529 43 G N 2.597 111.468 108.800 0.118 0.000 2.179 43 G HA2 -0.208 3.753 3.960 0.001 0.000 0.257 43 G HA3 -0.208 3.753 3.960 0.001 0.000 0.257 43 G C 0.074 175.179 174.900 0.341 0.000 1.010 43 G CA 0.035 45.302 45.100 0.278 0.000 0.736 43 G HN 0.795 nan 8.290 nan 0.000 0.513 44 V N 0.863 121.008 119.914 0.384 0.000 2.483 44 V HA 0.622 4.743 4.120 0.001 0.000 0.297 44 V C 0.376 176.356 176.094 -0.190 0.000 1.027 44 V CA -0.809 61.542 62.300 0.086 0.000 0.855 44 V CB 1.844 33.696 31.823 0.049 0.000 0.995 44 V HN 0.285 nan 8.190 nan 0.000 0.424 45 L N 4.056 125.060 121.223 -0.365 0.000 2.317 45 L HA 0.856 5.197 4.340 0.001 0.000 0.281 45 L C 0.304 177.031 176.870 -0.237 0.000 1.024 45 L CA -0.510 54.010 54.840 -0.532 0.000 0.810 45 L CB 1.864 43.561 42.059 -0.604 0.000 1.240 45 L HN 0.742 nan 8.230 nan 0.000 0.427 46 A N 2.996 125.679 122.820 -0.227 0.000 2.287 46 A HA 0.653 4.973 4.320 0.001 0.000 0.317 46 A C -0.603 177.061 177.584 0.132 0.000 1.220 46 A CA -0.431 51.571 52.037 -0.058 0.000 0.835 46 A CB 0.847 19.717 19.000 -0.217 0.000 1.180 46 A HN 0.771 nan 8.150 nan 0.000 0.500 47 c N 0.942 119.660 118.600 0.197 0.000 2.407 47 c HA 0.566 5.137 4.570 0.001 0.000 0.366 47 c C 0.776 174.914 174.090 0.081 0.000 1.213 47 c CA -0.596 55.830 56.329 0.162 0.000 2.011 47 c CB 1.457 44.107 42.510 0.233 0.000 2.306 47 c HN 0.916 nan 8.230 nan 0.000 0.527 48 N N 1.545 120.068 118.700 -0.295 0.000 3.234 48 N HA 0.273 5.014 4.740 0.001 0.000 0.272 48 N C -1.394 173.843 175.510 -0.454 0.000 1.254 48 N CA -1.843 50.974 53.050 -0.388 0.000 1.087 48 N CB 0.441 38.419 38.487 -0.848 0.000 1.356 48 N HN 0.377 nan 8.380 nan 0.000 0.511 49 P HA -0.091 nan 4.420 nan 0.000 0.222 49 P C 0.849 177.869 177.300 -0.467 0.000 1.147 49 P CA 0.616 63.043 63.100 -1.123 0.000 0.790 49 P CB 0.224 31.402 31.700 -0.869 0.000 0.780 50 A N 0.095 122.775 122.820 -0.234 0.000 2.125 50 A HA -0.130 4.190 4.320 0.001 0.000 0.219 50 A C 1.679 179.239 177.584 -0.040 0.000 1.156 50 A CA 1.489 53.463 52.037 -0.104 0.000 0.671 50 A CB -0.705 18.277 19.000 -0.030 0.000 0.794 50 A HN 0.101 nan 8.150 nan 0.000 0.459 51 D N -1.691 118.702 120.400 -0.012 0.000 2.469 51 D HA 0.178 4.819 4.640 0.001 0.000 0.215 51 D C -0.565 175.836 176.300 0.169 0.000 1.154 51 D CA -0.344 53.693 54.000 0.062 0.000 0.832 51 D CB 0.095 40.920 40.800 0.042 0.000 1.008 51 D HN 0.203 nan 8.370 nan 0.000 0.506 52 F N 1.829 121.750 119.950 -0.048 0.000 2.602 52 F HA 0.098 4.626 4.527 0.002 0.000 0.367 52 F C 1.345 177.131 175.800 -0.023 0.000 1.126 52 F CA -0.266 57.710 58.000 -0.040 0.000 1.321 52 F CB 0.678 39.656 39.000 -0.038 0.000 1.094 52 F HN -0.266 nan 8.300 nan 0.000 0.594 53 S N 0.830 116.583 115.700 0.088 0.000 2.806 53 S HA 0.837 5.307 4.470 0.001 0.000 0.315 53 S C -0.841 173.766 174.600 0.012 0.000 1.127 53 S CA -0.311 57.917 58.200 0.046 0.000 0.918 53 S CB 1.421 64.635 63.200 0.024 0.000 1.240 53 S HN 0.691 nan 8.310 nan 0.000 0.552 54 S N 0.206 115.916 115.700 0.016 0.000 2.549 54 S HA 0.795 5.265 4.470 0.001 0.000 0.280 54 S C -0.966 173.651 174.600 0.027 0.000 1.109 54 S CA -0.593 57.618 58.200 0.017 0.000 0.905 54 S CB 0.983 64.196 63.200 0.021 0.000 1.081 54 S HN 1.442 nan 8.310 nan 0.000 0.477 55 V N -1.164 118.783 119.914 0.054 0.000 2.925 55 V HA 0.831 4.951 4.120 0.001 0.000 0.311 55 V C -0.567 175.593 176.094 0.110 0.000 1.104 55 V CA -0.631 61.709 62.300 0.067 0.000 0.954 55 V CB 1.431 33.289 31.823 0.059 0.000 1.022 55 V HN 0.910 nan 8.190 nan 0.000 0.427 56 T N 3.379 117.981 114.554 0.081 0.000 2.771 56 T HA 0.738 5.089 4.350 0.001 0.000 0.281 56 T C 0.374 175.142 174.700 0.113 0.000 0.982 56 T CA 0.258 62.412 62.100 0.091 0.000 0.978 56 T CB 1.354 70.244 68.868 0.037 0.000 0.930 56 T HN 1.422 nan 8.240 nan 0.000 0.447 57 A N 3.589 126.519 122.820 0.185 0.000 2.477 57 A HA 0.413 4.734 4.320 0.001 0.000 0.246 57 A C 0.629 178.255 177.584 0.069 0.000 1.078 57 A CA -0.645 51.467 52.037 0.125 0.000 0.770 57 A CB -0.127 18.983 19.000 0.183 0.000 1.011 57 A HN 0.913 nan 8.150 nan 0.000 0.494 58 D N 1.767 122.189 120.400 0.038 0.000 2.398 58 D HA 0.380 5.021 4.640 0.001 0.000 0.264 58 D C 1.203 177.517 176.300 0.023 0.000 1.263 58 D CA 0.182 54.197 54.000 0.025 0.000 1.037 58 D CB 0.237 41.044 40.800 0.013 0.000 1.101 58 D HN 0.426 nan 8.370 nan 0.000 0.551 59 A N -0.395 122.434 122.820 0.016 0.000 1.972 59 A HA -0.186 4.135 4.320 0.001 0.000 0.219 59 A C 1.582 179.173 177.584 0.011 0.000 1.169 59 A CA 1.116 53.161 52.037 0.013 0.000 0.635 59 A CB -0.765 18.240 19.000 0.009 0.000 0.810 59 A HN 0.543 nan 8.150 nan 0.000 0.446 60 N N -0.342 118.363 118.700 0.007 0.000 2.434 60 N HA 0.142 4.883 4.740 0.001 0.000 0.196 60 N C 1.081 176.592 175.510 0.002 0.000 1.183 60 N CA 0.920 53.971 53.050 0.003 0.000 0.849 60 N CB 0.071 38.556 38.487 -0.002 0.000 0.992 60 N HN 0.622 nan 8.380 nan 0.000 0.460 61 G N -0.040 108.766 108.800 0.010 0.000 2.168 61 G HA2 -0.274 3.687 3.960 0.001 0.000 0.257 61 G HA3 -0.274 3.687 3.960 0.001 0.000 0.257 61 G C -0.048 174.840 174.900 -0.021 0.000 0.997 61 G CA 0.520 45.624 45.100 0.006 0.000 0.708 61 G HN 0.355 nan 8.290 nan 0.000 0.520 62 S N -0.570 115.119 115.700 -0.019 0.000 2.638 62 S HA 0.943 5.413 4.470 0.001 0.000 0.298 62 S C 0.275 174.856 174.600 -0.032 0.000 1.111 62 S CA 0.158 58.336 58.200 -0.037 0.000 1.027 62 S CB 2.111 65.295 63.200 -0.027 0.000 1.064 62 S HN 1.757 nan 8.310 nan 0.000 0.525 63 A N 1.161 123.950 122.820 -0.052 0.000 2.604 63 A HA 0.827 5.148 4.320 0.001 0.000 0.295 63 A C -1.109 176.449 177.584 -0.044 0.000 1.067 63 A CA -0.711 51.303 52.037 -0.038 0.000 0.683 63 A CB 1.473 20.445 19.000 -0.047 0.000 1.281 63 A HN 0.649 nan 8.150 nan 0.000 0.407 64 S N -0.381 115.302 115.700 -0.028 0.000 2.541 64 S HA 0.905 5.376 4.470 0.001 0.000 0.271 64 S C -0.609 173.980 174.600 -0.018 0.000 1.133 64 S CA -0.316 57.868 58.200 -0.027 0.000 0.876 64 S CB 1.978 65.165 63.200 -0.020 0.000 1.105 64 S HN 1.401 nan 8.310 nan 0.000 0.470 65 T N 0.858 115.401 114.554 -0.019 0.000 2.749 65 T HA 0.628 4.979 4.350 0.001 0.000 0.310 65 T C -1.314 173.378 174.700 -0.012 0.000 1.496 65 T CA -0.420 61.673 62.100 -0.011 0.000 1.006 65 T CB 1.124 69.987 68.868 -0.009 0.000 1.457 65 T HN 0.833 nan 8.240 nan 0.000 0.497 66 S N 1.318 117.015 115.700 -0.005 0.000 2.690 66 S HA 0.889 5.360 4.470 0.001 0.000 0.291 66 S C -0.936 173.665 174.600 0.001 0.000 1.138 66 S CA -0.773 57.425 58.200 -0.002 0.000 1.013 66 S CB 1.566 64.768 63.200 0.003 0.000 1.053 66 S HN 0.803 nan 8.310 nan 0.000 0.539 67 L N 0.777 122.003 121.223 0.005 0.000 2.455 67 L HA 0.574 4.915 4.340 0.001 0.000 0.264 67 L C -0.781 176.106 176.870 0.029 0.000 0.968 67 L CA -0.079 54.769 54.840 0.014 0.000 0.827 67 L CB 2.327 44.386 42.059 0.001 0.000 1.317 67 L HN 0.854 nan 8.230 nan 0.000 0.407 68 T N 4.219 118.798 114.554 0.041 0.000 2.743 68 T HA 0.541 4.891 4.350 0.001 0.000 0.293 68 T C -0.102 174.645 174.700 0.079 0.000 0.945 68 T CA -0.237 61.897 62.100 0.057 0.000 1.030 68 T CB 0.816 69.715 68.868 0.053 0.000 0.912 68 T HN 0.563 nan 8.240 nan 0.000 0.483 69 V N 2.311 122.298 119.914 0.121 0.000 2.973 69 V HA 0.788 4.909 4.120 0.001 0.000 0.314 69 V C -0.297 175.951 176.094 0.256 0.000 1.066 69 V CA -1.100 61.321 62.300 0.202 0.000 1.021 69 V CB 1.406 33.391 31.823 0.270 0.000 1.076 69 V HN 0.603 nan 8.190 nan 0.000 0.462 70 R N 1.555 122.201 120.500 0.245 0.000 2.561 70 R HA 0.479 4.820 4.340 0.001 0.000 0.297 70 R C 0.722 176.871 176.300 -0.252 0.000 0.969 70 R CA -0.684 55.473 56.100 0.096 0.000 0.879 70 R CB 1.837 32.220 30.300 0.138 0.000 1.178 70 R HN 0.925 nan 8.270 nan 0.000 0.445 71 R N 0.573 120.717 120.500 -0.594 0.000 2.096 71 R HA 0.041 4.382 4.340 0.001 0.000 0.235 71 R C -0.083 175.920 176.300 -0.495 0.000 1.127 71 R CA 1.240 56.679 56.100 -1.100 0.000 0.968 71 R CB 0.332 30.288 30.300 -0.574 0.000 0.861 71 R HN 0.384 nan 8.270 nan 0.000 0.440 72 S N -1.059 114.517 115.700 -0.206 0.000 2.549 72 S HA 0.560 5.031 4.470 0.001 0.000 0.280 72 S C -1.465 173.155 174.600 0.034 0.000 1.109 72 S CA -0.775 57.341 58.200 -0.140 0.000 0.905 72 S CB 1.511 64.639 63.200 -0.120 0.000 1.081 72 S HN 0.266 nan 8.310 nan 0.000 0.477 73 F N -0.221 119.704 119.950 -0.042 0.000 2.693 73 F HA 0.601 5.127 4.527 -0.000 0.000 0.309 73 F C -0.787 175.013 175.800 0.000 0.000 1.129 73 F CA -1.088 56.909 58.000 -0.005 0.000 0.948 73 F CB 0.693 39.704 39.000 0.018 0.000 1.315 73 F HN 0.223 nan 8.300 nan 0.000 0.447 74 E N 1.892 122.213 120.200 0.201 0.000 2.220 74 E HA 0.314 4.664 4.350 0.001 0.000 0.272 74 E C 0.104 176.748 176.600 0.073 0.000 1.099 74 E CA 0.099 56.518 56.400 0.032 0.000 0.907 74 E CB 0.999 30.741 29.700 0.069 0.000 1.022 74 E HN 0.920 nan 8.360 nan 0.000 0.428 75 G N 2.816 111.574 108.800 -0.071 0.000 2.353 75 G HA2 0.419 4.379 3.960 0.001 0.000 0.284 75 G HA3 0.419 4.379 3.960 0.001 0.000 0.284 75 G C -0.800 173.963 174.900 -0.228 0.000 1.172 75 G CA -0.417 44.753 45.100 0.116 0.000 0.854 75 G HN 0.260 nan 8.290 nan 0.000 0.485 76 F N 1.149 121.210 119.950 0.187 0.000 2.482 76 F HA 0.448 4.974 4.527 -0.001 0.000 0.331 76 F C 0.673 176.535 175.800 0.103 0.000 1.115 76 F CA -0.712 57.353 58.000 0.109 0.000 0.955 76 F CB 1.820 40.826 39.000 0.009 0.000 1.136 76 F HN 0.175 nan 8.300 nan 0.000 0.452 77 L N 2.922 124.306 121.223 0.268 0.000 2.479 77 L HA 0.115 4.456 4.340 0.001 0.000 0.248 77 L C 1.683 178.706 176.870 0.255 0.000 1.205 77 L CA -0.535 54.464 54.840 0.266 0.000 0.817 77 L CB 0.239 42.481 42.059 0.305 0.000 1.162 77 L HN 0.740 nan 8.230 nan 0.000 0.486 78 F N 0.545 120.540 119.950 0.076 0.000 2.192 78 F HA -0.242 4.286 4.527 0.001 0.000 0.301 78 F C 1.565 177.404 175.800 0.065 0.000 1.079 78 F CA 1.119 59.160 58.000 0.068 0.000 1.303 78 F CB -1.013 38.017 39.000 0.051 0.000 1.024 78 F HN 0.615 nan 8.300 nan 0.000 0.494 79 D N -1.056 118.778 120.400 -0.944 0.000 2.358 79 D HA 0.244 4.885 4.640 0.001 0.000 0.224 79 D C 1.842 177.979 176.300 -0.272 0.000 1.123 79 D CA 0.306 53.894 54.000 -0.688 0.000 0.833 79 D CB -0.240 40.017 40.800 -0.905 0.000 0.946 79 D HN 0.561 nan 8.370 nan 0.000 0.505 80 G N -0.114 108.615 108.800 -0.118 0.000 2.176 80 G HA2 -0.284 3.677 3.960 0.001 0.000 0.253 80 G HA3 -0.284 3.677 3.960 0.001 0.000 0.253 80 G C 0.448 175.454 174.900 0.176 0.000 0.979 80 G CA 0.340 45.432 45.100 -0.013 0.000 0.641 80 G HN 0.455 nan 8.290 nan 0.000 0.530 81 T N 1.405 116.040 114.554 0.134 0.000 2.888 81 T HA 0.358 4.709 4.350 0.001 0.000 0.301 81 T C 0.743 175.588 174.700 0.242 0.000 1.001 81 T CA 0.030 62.233 62.100 0.170 0.000 1.147 81 T CB 1.221 70.150 68.868 0.102 0.000 0.931 81 T HN 0.519 nan 8.240 nan 0.000 0.541 82 R N 1.865 122.452 120.500 0.144 0.000 2.489 82 R HA 0.054 4.395 4.340 0.001 0.000 0.287 82 R C 0.435 176.687 176.300 -0.081 0.000 1.053 82 R CA -0.232 55.726 56.100 -0.237 0.000 1.036 82 R CB 0.246 30.400 30.300 -0.244 0.000 0.966 82 R HN 0.852 nan 8.270 nan 0.000 0.432 83 W N 4.671 125.813 121.300 -0.262 0.000 2.526 83 W HA 0.248 4.909 4.660 0.000 0.000 0.294 83 W C 0.408 176.824 176.519 -0.172 0.000 1.181 83 W CA 1.668 58.925 57.345 -0.147 0.000 1.373 83 W CB 0.373 29.769 29.460 -0.106 0.000 1.112 83 W HN 0.765 nan 8.180 nan 0.000 0.545 84 G N -1.325 107.379 108.800 -0.159 0.000 2.356 84 G HA2 0.137 4.098 3.960 0.001 0.000 0.288 84 G HA3 0.137 4.098 3.960 0.001 0.000 0.288 84 G C -1.224 173.605 174.900 -0.118 0.000 1.302 84 G CA -0.553 44.361 45.100 -0.310 0.000 0.887 84 G HN -0.136 nan 8.290 nan 0.000 0.521 85 T N 0.780 115.245 114.554 -0.148 0.000 2.779 85 T HA 0.461 4.812 4.350 0.001 0.000 0.296 85 T C 0.444 175.073 174.700 -0.119 0.000 0.938 85 T CA -0.109 61.907 62.100 -0.138 0.000 1.119 85 T CB 1.217 70.011 68.868 -0.124 0.000 0.891 85 T HN 0.681 nan 8.240 nan 0.000 0.526 86 V N 4.256 123.961 119.914 -0.348 0.000 2.406 86 V HA 0.205 4.325 4.120 0.001 0.000 0.272 86 V C 0.361 176.216 176.094 -0.398 0.000 1.043 86 V CA -0.695 61.350 62.300 -0.424 0.000 0.915 86 V CB 1.278 32.517 31.823 -0.974 0.000 0.988 86 V HN 0.793 nan 8.190 nan 0.000 0.466 87 D N 3.684 123.971 120.400 -0.188 0.000 2.396 87 D HA 0.196 4.837 4.640 0.001 0.000 0.225 87 D C 0.753 176.992 176.300 -0.101 0.000 1.121 87 D CA -0.368 53.545 54.000 -0.145 0.000 0.853 87 D CB 1.340 42.094 40.800 -0.077 0.000 1.043 87 D HN 0.559 nan 8.370 nan 0.000 0.500 88 c N 2.398 120.930 118.600 -0.114 0.000 2.491 88 c HA -0.064 4.507 4.570 0.001 0.000 0.277 88 c C 2.439 176.594 174.090 0.110 0.000 1.455 88 c CA 1.099 57.447 56.329 0.031 0.000 1.758 88 c CB -1.545 41.026 42.510 0.102 0.000 1.745 88 c HN 0.791 nan 8.230 nan 0.000 0.558 89 T N -2.926 111.658 114.554 0.049 0.000 2.942 89 T HA -0.117 4.234 4.350 0.001 0.000 0.265 89 T C 1.629 176.373 174.700 0.072 0.000 1.062 89 T CA 2.034 64.190 62.100 0.093 0.000 1.139 89 T CB -0.430 68.475 68.868 0.062 0.000 0.883 89 T HN 0.406 nan 8.240 nan 0.000 0.468 90 T N 1.378 115.958 114.554 0.044 0.000 2.976 90 T HA 0.551 4.902 4.350 0.001 0.000 0.257 90 T C 0.967 175.697 174.700 0.050 0.000 1.051 90 T CA 0.494 62.619 62.100 0.042 0.000 1.141 90 T CB -0.303 68.582 68.868 0.027 0.000 0.881 90 T HN 0.666 nan 8.240 nan 0.000 0.461 91 A N 0.638 123.487 122.820 0.048 0.000 2.269 91 A HA 0.794 5.115 4.320 0.001 0.000 0.319 91 A C 0.157 177.792 177.584 0.084 0.000 1.110 91 A CA -0.491 51.574 52.037 0.047 0.000 0.847 91 A CB 0.545 19.546 19.000 0.002 0.000 1.161 91 A HN 0.346 nan 8.150 nan 0.000 0.497 92 A N 0.729 123.604 122.820 0.092 0.000 2.922 92 A HA 0.472 4.793 4.320 0.001 0.000 0.298 92 A C 0.052 177.726 177.584 0.151 0.000 1.588 92 A CA -0.264 51.846 52.037 0.122 0.000 1.288 92 A CB -1.387 17.692 19.000 0.130 0.000 1.130 92 A HN 0.735 nan 8.150 nan 0.000 0.557 93 c N 1.590 120.297 118.600 0.179 0.000 2.466 93 c HA 0.630 5.201 4.570 0.001 0.000 0.379 93 c C 0.503 174.694 174.090 0.169 0.000 1.251 93 c CA -0.386 56.072 56.329 0.215 0.000 2.263 93 c CB 0.414 43.127 42.510 0.337 0.000 2.511 93 c HN 0.897 nan 8.230 nan 0.000 0.573 94 Q N 0.901 120.783 119.800 0.137 0.000 2.456 94 Q HA 0.853 5.194 4.340 0.001 0.000 0.284 94 Q C -1.870 174.158 176.000 0.047 0.000 1.061 94 Q CA -0.777 55.079 55.803 0.089 0.000 0.799 94 Q CB 1.547 30.342 28.738 0.095 0.000 1.445 94 Q HN 0.403 nan 8.270 nan 0.000 0.411 95 V N 0.359 120.284 119.914 0.019 0.000 2.604 95 V HA 0.938 5.059 4.120 0.001 0.000 0.305 95 V C -0.049 176.023 176.094 -0.036 0.000 1.043 95 V CA 0.249 62.539 62.300 -0.017 0.000 0.888 95 V CB 1.520 33.334 31.823 -0.015 0.000 0.995 95 V HN 0.988 nan 8.190 nan 0.000 0.429 96 G N 3.675 112.431 108.800 -0.073 0.000 2.561 96 G HA2 0.661 4.622 3.960 0.001 0.000 0.310 96 G HA3 0.661 4.622 3.960 0.001 0.000 0.310 96 G C -2.325 172.505 174.900 -0.117 0.000 1.292 96 G CA -0.595 44.458 45.100 -0.078 0.000 0.811 96 G HN 0.409 nan 8.290 nan 0.000 0.482 97 L N 0.898 122.063 121.223 -0.097 0.000 2.431 97 L HA 0.828 5.169 4.340 0.001 0.000 0.266 97 L C -0.131 176.745 176.870 0.010 0.000 0.978 97 L CA -0.950 53.843 54.840 -0.078 0.000 0.822 97 L CB 0.994 42.961 42.059 -0.153 0.000 1.310 97 L HN 1.012 nan 8.230 nan 0.000 0.409 98 S N -0.338 115.429 115.700 0.112 0.000 2.550 98 S HA 0.720 5.191 4.470 0.001 0.000 0.270 98 S C -1.012 173.699 174.600 0.186 0.000 1.145 98 S CA -0.968 57.341 58.200 0.182 0.000 0.852 98 S CB 2.705 65.938 63.200 0.055 0.000 1.119 98 S HN 0.606 nan 8.310 nan 0.000 0.465 99 D N 1.172 121.622 120.400 0.085 0.000 2.507 99 D HA 0.648 5.289 4.640 0.001 0.000 0.280 99 D C 1.463 177.705 176.300 -0.097 0.000 1.219 99 D CA -0.327 53.542 54.000 -0.218 0.000 1.085 99 D CB -0.058 40.497 40.800 -0.408 0.000 1.134 99 D HN 0.647 nan 8.370 nan 0.000 0.583 100 A N -0.552 122.201 122.820 -0.112 0.000 1.969 100 A HA 0.122 4.443 4.320 0.001 0.000 0.218 100 A C 2.078 179.654 177.584 -0.013 0.000 1.169 100 A CA 1.962 53.972 52.037 -0.045 0.000 0.635 100 A CB -1.271 17.701 19.000 -0.047 0.000 0.810 100 A HN 0.668 nan 8.150 nan 0.000 0.445 101 A N -1.571 121.237 122.820 -0.019 0.000 2.239 101 A HA 0.378 4.699 4.320 0.001 0.000 0.209 101 A C 1.820 179.419 177.584 0.025 0.000 1.171 101 A CA 1.243 53.285 52.037 0.007 0.000 0.768 101 A CB -1.096 17.907 19.000 0.006 0.000 0.790 101 A HN 1.882 nan 8.150 nan 0.000 0.478 102 G N -0.962 107.857 108.800 0.031 0.000 2.148 102 G HA2 -0.251 3.710 3.960 0.001 0.000 0.254 102 G HA3 -0.251 3.710 3.960 0.001 0.000 0.254 102 G C -0.171 174.764 174.900 0.058 0.000 0.981 102 G CA 0.268 45.395 45.100 0.046 0.000 0.670 102 G HN 0.542 nan 8.290 nan 0.000 0.528 103 N N 0.589 119.329 118.700 0.068 0.000 2.473 103 N HA 0.737 5.477 4.740 0.001 0.000 0.291 103 N C 0.610 176.203 175.510 0.137 0.000 1.083 103 N CA 0.867 53.968 53.050 0.085 0.000 0.951 103 N CB 1.718 40.249 38.487 0.074 0.000 1.164 103 N HN 1.081 nan 8.380 nan 0.000 0.480 104 G N 0.496 109.356 108.800 0.100 0.000 2.327 104 G HA2 0.247 4.208 3.960 0.001 0.000 0.291 104 G HA3 0.247 4.208 3.960 0.001 0.000 0.291 104 G C -3.086 171.824 174.900 0.016 0.000 1.290 104 G CA -0.819 44.326 45.100 0.076 0.000 0.857 104 G HN 0.408 nan 8.290 nan 0.000 0.520 105 P HA 0.330 nan 4.420 nan 0.000 0.270 105 P C -0.094 177.208 177.300 0.003 0.000 1.223 105 P CA -0.133 62.949 63.100 -0.031 0.000 0.785 105 P CB 0.512 32.171 31.700 -0.069 0.000 0.923 106 E N -0.045 120.163 120.200 0.015 0.000 2.415 106 E HA 0.260 4.611 4.350 0.001 0.000 0.262 106 E C 0.919 177.542 176.600 0.037 0.000 1.038 106 E CA -0.148 56.278 56.400 0.044 0.000 0.921 106 E CB 0.281 30.004 29.700 0.038 0.000 0.950 106 E HN 0.539 nan 8.360 nan 0.000 0.438 107 G N 0.844 109.686 108.800 0.070 0.000 2.667 107 G HA2 0.254 4.214 3.960 0.001 0.000 0.250 107 G HA3 0.254 4.214 3.960 0.001 0.000 0.250 107 G C -0.622 174.304 174.900 0.044 0.000 1.212 107 G CA -0.552 44.578 45.100 0.050 0.000 0.874 107 G HN 0.319 nan 8.290 nan 0.000 0.561 108 V N 1.002 120.931 119.914 0.026 0.000 2.409 108 V HA 0.552 4.672 4.120 0.001 0.000 0.291 108 V C 0.776 176.888 176.094 0.029 0.000 1.020 108 V CA -0.774 61.536 62.300 0.017 0.000 0.848 108 V CB 1.001 32.820 31.823 -0.007 0.000 0.990 108 V HN 1.094 nan 8.190 nan 0.000 0.430 109 A N 6.960 129.803 122.820 0.037 0.000 2.546 109 A HA 0.532 4.853 4.320 0.001 0.000 0.243 109 A C -0.062 177.532 177.584 0.016 0.000 1.063 109 A CA 0.257 52.321 52.037 0.045 0.000 0.757 109 A CB -0.245 18.780 19.000 0.042 0.000 0.991 109 A HN 0.980 nan 8.150 nan 0.000 0.503 110 I N -0.472 120.110 120.570 0.020 0.000 2.846 110 I HA 0.851 5.021 4.170 0.001 0.000 0.307 110 I C -0.226 175.859 176.117 -0.053 0.000 1.053 110 I CA -0.690 60.576 61.300 -0.055 0.000 1.050 110 I CB 2.406 40.344 38.000 -0.103 0.000 1.239 110 I HN 0.466 nan 8.210 nan 0.000 0.439 111 S N 2.783 118.380 115.700 -0.170 0.000 2.548 111 S HA 0.737 5.208 4.470 0.001 0.000 0.276 111 S C -1.173 173.288 174.600 -0.233 0.000 1.129 111 S CA -0.407 57.745 58.200 -0.078 0.000 0.931 111 S CB 0.997 64.189 63.200 -0.014 0.000 1.068 111 S HN 0.518 nan 8.310 nan 0.000 0.480 112 F N 2.649 122.624 119.950 0.041 0.000 2.535 112 F HA 0.644 5.173 4.527 0.004 0.000 0.367 112 F C 0.805 176.624 175.800 0.031 0.000 1.096 112 F CA -0.650 57.373 58.000 0.039 0.000 1.088 112 F CB 1.329 40.358 39.000 0.048 0.000 1.387 112 F HN 0.604 nan 8.300 nan 0.000 0.494 113 N N 0.000 118.834 118.700 0.224 0.000 1.763 113 N HA 0.000 4.741 4.740 0.001 0.000 0.220 113 N CA 0.000 53.128 53.050 0.131 0.000 0.885 113 N CB 0.000 38.534 38.487 0.078 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667