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 3ia0_1_V DATA FIRST_RESID 3 DATA SEQUENCE KERIIQEFVP GKQVTLAHLI AHPGEELAKK IGVPDAVAIG IMTLTPGETA DATA SEQUENCE MIAGDLALKA ADVHIGFLDR FSGALVIYGS VGAVEEALSQ TVSGLGRLLN DATA SEQUENCE YTLCEMTKSL E 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.004 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 E N 1.269 121.472 120.200 0.005 0.000 2.272 4 E HA 0.356 4.706 4.350 -0.000 0.000 0.269 4 E C -1.380 175.225 176.600 0.007 0.000 0.877 4 E CA -0.653 55.751 56.400 0.006 0.000 0.755 4 E CB 2.217 31.921 29.700 0.006 0.000 1.192 4 E HN 0.214 nan 8.360 nan 0.000 0.422 5 R N 2.815 123.320 120.500 0.008 0.000 2.295 5 R HA 0.481 4.820 4.340 -0.000 0.000 0.324 5 R C -0.403 175.903 176.300 0.011 0.000 0.968 5 R CA -0.676 55.430 56.100 0.010 0.000 0.837 5 R CB 0.970 31.275 30.300 0.009 0.000 1.133 5 R HN 0.325 nan 8.270 nan 0.000 0.450 6 I N 4.667 125.245 120.570 0.014 0.000 2.509 6 I HA 0.392 4.562 4.170 -0.000 0.000 0.293 6 I C 0.342 176.471 176.117 0.021 0.000 1.020 6 I CA -0.981 60.328 61.300 0.015 0.000 1.088 6 I CB 1.884 39.894 38.000 0.016 0.000 1.267 6 I HN 0.533 nan 8.210 nan 0.000 0.430 7 I N 5.027 125.608 120.570 0.018 0.000 2.396 7 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 7 I C -0.042 176.090 176.117 0.025 0.000 0.999 7 I CA -0.405 60.908 61.300 0.021 0.000 1.310 7 I CB 0.771 38.777 38.000 0.010 0.000 1.404 7 I HN 0.461 nan 8.210 nan 0.000 0.496 8 Q N 6.138 125.965 119.800 0.045 0.000 2.337 8 Q HA 0.315 4.654 4.340 -0.000 0.000 0.264 8 Q C -1.221 174.814 176.000 0.059 0.000 1.007 8 Q CA -0.564 55.275 55.803 0.060 0.000 0.727 8 Q CB 2.027 30.820 28.738 0.091 0.000 1.256 8 Q HN 0.521 nan 8.270 nan 0.000 0.467 9 E N 3.260 123.449 120.200 -0.019 0.000 2.166 9 E HA 0.135 4.485 4.350 -0.000 0.000 0.279 9 E C -0.670 175.877 176.600 -0.088 0.000 1.095 9 E CA -0.195 56.119 56.400 -0.144 0.000 0.888 9 E CB 0.259 29.875 29.700 -0.140 0.000 1.041 9 E HN 0.354 nan 8.360 nan 0.000 0.414 10 F N 1.523 121.472 119.950 -0.002 0.000 2.385 10 F HA 0.566 5.093 4.527 -0.000 0.000 0.336 10 F C -0.083 175.714 175.800 -0.004 0.000 1.100 10 F CA -1.196 56.802 58.000 -0.002 0.000 1.116 10 F CB 0.590 39.590 39.000 0.000 0.000 1.166 10 F HN 0.070 nan 8.300 nan 0.000 0.511 11 V N -0.142 119.888 119.914 0.193 0.000 3.087 11 V HA 0.705 4.824 4.120 -0.000 0.000 0.306 11 V C -2.764 173.392 176.094 0.104 0.000 1.187 11 V CA -2.086 60.283 62.300 0.116 0.000 0.999 11 V CB 1.084 32.921 31.823 0.024 0.000 1.049 11 V HN 0.756 nan 8.190 nan 0.000 0.431 12 P HA 0.526 nan 4.420 nan 0.000 0.271 12 P C 0.332 177.626 177.300 -0.010 0.000 1.216 12 P CA 0.433 63.555 63.100 0.037 0.000 0.776 12 P CB 0.753 32.471 31.700 0.031 0.000 0.881 13 G N 1.528 110.310 108.800 -0.031 0.000 2.580 13 G HA2 0.381 4.340 3.960 -0.000 0.000 0.278 13 G HA3 0.381 4.340 3.960 -0.000 0.000 0.278 13 G C -0.824 173.974 174.900 -0.171 0.000 1.212 13 G CA -0.712 44.339 45.100 -0.082 0.000 0.939 13 G HN 0.410 nan 8.290 nan 0.000 0.513 14 K N 0.607 120.826 120.400 -0.302 0.000 2.449 14 K HA 0.329 4.649 4.320 -0.000 0.000 0.257 14 K C -0.664 175.578 176.600 -0.597 0.000 0.989 14 K CA -0.219 55.646 56.287 -0.704 0.000 0.916 14 K CB 1.531 33.434 32.500 -0.993 0.000 1.136 14 K HN 0.602 nan 8.250 nan 0.000 0.439 15 Q N 1.971 121.594 119.800 -0.295 0.000 2.352 15 Q HA 0.235 4.575 4.340 -0.000 0.000 0.270 15 Q C -1.656 174.462 176.000 0.197 0.000 1.006 15 Q CA -0.704 55.106 55.803 0.012 0.000 0.880 15 Q CB 2.046 30.776 28.738 -0.014 0.000 1.392 15 Q HN 0.300 nan 8.270 nan 0.000 0.401 16 V N 3.926 123.972 119.914 0.220 0.000 2.334 16 V HA 0.206 4.325 4.120 -0.000 0.000 0.267 16 V C 0.633 176.780 176.094 0.089 0.000 1.040 16 V CA -0.012 62.376 62.300 0.147 0.000 0.866 16 V CB 0.862 32.752 31.823 0.112 0.000 1.019 16 V HN 1.000 nan 8.190 nan 0.000 0.468 17 T N 5.363 119.960 114.554 0.072 0.000 2.976 17 T HA 0.212 4.561 4.350 -0.000 0.000 0.257 17 T C 0.217 174.947 174.700 0.049 0.000 1.051 17 T CA 0.892 63.023 62.100 0.052 0.000 1.141 17 T CB -0.055 68.839 68.868 0.044 0.000 0.881 17 T HN 0.550 nan 8.240 nan 0.000 0.461 18 L N -1.853 119.402 121.223 0.053 0.000 2.506 18 L HA 0.918 5.258 4.340 -0.000 0.000 0.257 18 L C -1.513 175.396 176.870 0.063 0.000 0.964 18 L CA -1.804 53.071 54.840 0.059 0.000 0.836 18 L CB 1.674 43.766 42.059 0.054 0.000 1.384 18 L HN -0.151 nan 8.230 nan 0.000 0.410 19 A N 0.664 123.528 122.820 0.075 0.000 2.651 19 A HA 0.683 5.003 4.320 -0.000 0.000 0.290 19 A C -1.532 176.103 177.584 0.084 0.000 1.185 19 A CA -0.203 51.870 52.037 0.060 0.000 0.746 19 A CB -0.044 18.971 19.000 0.025 0.000 1.213 19 A HN 0.959 nan 8.150 nan 0.000 0.429 20 H N 2.067 121.134 119.070 -0.005 0.000 2.495 20 H HA 0.640 5.196 4.556 -0.001 0.000 0.348 20 H C -0.865 174.457 175.328 -0.010 0.000 1.113 20 H CA -0.621 55.425 56.048 -0.003 0.000 1.195 20 H CB 1.362 31.127 29.762 0.005 0.000 1.521 20 H HN 0.578 nan 8.280 nan 0.000 0.509 21 L N 6.916 127.911 121.223 -0.380 0.000 2.309 21 L HA 0.471 4.811 4.340 -0.000 0.000 0.282 21 L C -1.206 175.549 176.870 -0.191 0.000 1.036 21 L CA -0.569 54.144 54.840 -0.211 0.000 0.806 21 L CB 0.647 42.595 42.059 -0.184 0.000 1.220 21 L HN 0.793 nan 8.230 nan 0.000 0.429 22 I N 5.478 126.031 120.570 -0.028 0.000 2.521 22 I HA 0.310 4.479 4.170 -0.000 0.000 0.277 22 I C 0.186 176.270 176.117 -0.055 0.000 1.054 22 I CA -0.427 60.883 61.300 0.018 0.000 1.117 22 I CB 1.665 39.732 38.000 0.110 0.000 1.217 22 I HN 0.723 nan 8.210 nan 0.000 0.469 23 A N 4.008 126.748 122.820 -0.133 0.000 2.354 23 A HA 0.495 4.815 4.320 -0.000 0.000 0.269 23 A C 0.119 177.503 177.584 -0.333 0.000 1.109 23 A CA 0.003 51.817 52.037 -0.371 0.000 0.800 23 A CB -0.274 18.404 19.000 -0.537 0.000 1.045 23 A HN 0.939 nan 8.150 nan 0.000 0.489 24 H N -0.153 118.930 119.070 0.021 0.000 2.847 24 H HA -0.117 4.439 4.556 -0.001 0.000 0.336 24 H C -2.233 173.109 175.328 0.024 0.000 1.221 24 H CA 0.269 56.328 56.048 0.019 0.000 1.162 24 H CB -1.542 28.229 29.762 0.015 0.000 1.566 24 H HN 0.603 nan 8.280 nan 0.000 0.430 25 P HA 0.067 nan 4.420 nan 0.000 0.220 25 P C 1.072 178.409 177.300 0.061 0.000 1.152 25 P CA 1.640 64.778 63.100 0.064 0.000 0.812 25 P CB 0.592 32.318 31.700 0.043 0.000 0.792 26 G N 0.138 108.974 108.800 0.061 0.000 2.690 26 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.686 26 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.686 26 G C 0.485 175.401 174.900 0.027 0.000 1.277 26 G CA -0.061 45.066 45.100 0.044 0.000 0.799 26 G HN 0.210 nan 8.290 nan 0.000 0.613 27 E N -0.144 120.066 120.200 0.018 0.000 2.106 27 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 27 E C 2.019 178.624 176.600 0.008 0.000 0.984 27 E CA 1.604 58.008 56.400 0.008 0.000 0.806 27 E CB -0.004 29.698 29.700 0.004 0.000 0.750 27 E HN 0.676 nan 8.360 nan 0.000 0.458 28 E N 0.231 120.438 120.200 0.011 0.000 2.031 28 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 28 E C 2.246 178.854 176.600 0.014 0.000 0.994 28 E CA 1.125 57.531 56.400 0.010 0.000 0.800 28 E CB -0.172 29.534 29.700 0.010 0.000 0.752 28 E HN 0.264 nan 8.360 nan 0.000 0.447 29 L N 0.934 122.169 121.223 0.020 0.000 2.046 29 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 29 L C 2.318 179.205 176.870 0.029 0.000 1.077 29 L CA 2.229 57.086 54.840 0.027 0.000 0.747 29 L CB -0.801 41.279 42.059 0.033 0.000 0.896 29 L HN 0.254 nan 8.230 nan 0.000 0.432 30 A N -0.739 122.094 122.820 0.022 0.000 1.908 30 A HA -0.290 4.029 4.320 -0.000 0.000 0.218 30 A C 2.462 180.053 177.584 0.011 0.000 1.181 30 A CA 2.124 54.169 52.037 0.013 0.000 0.627 30 A CB -0.621 18.374 19.000 -0.008 0.000 0.818 30 A HN 0.495 nan 8.150 nan 0.000 0.445 31 K N -0.556 119.847 120.400 0.005 0.000 2.026 31 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 31 K C 2.045 178.650 176.600 0.009 0.000 1.048 31 K CA 1.434 57.723 56.287 0.002 0.000 0.929 31 K CB -0.085 32.414 32.500 -0.001 0.000 0.713 31 K HN 0.193 nan 8.250 nan 0.000 0.439 32 K N 0.755 121.163 120.400 0.013 0.000 2.044 32 K HA -0.151 4.168 4.320 -0.000 0.000 0.210 32 K C 2.076 178.691 176.600 0.026 0.000 1.049 32 K CA 1.447 57.742 56.287 0.014 0.000 0.927 32 K CB -0.397 32.112 32.500 0.016 0.000 0.713 32 K HN 0.295 nan 8.250 nan 0.000 0.443 33 I N -0.061 120.543 120.570 0.057 0.000 2.546 33 I HA -0.125 4.044 4.170 -0.000 0.000 0.255 33 I C 0.913 177.119 176.117 0.148 0.000 1.163 33 I CA 0.912 62.285 61.300 0.122 0.000 1.457 33 I CB -0.235 37.856 38.000 0.152 0.000 1.092 33 I HN 0.390 nan 8.210 nan 0.000 0.434 34 G N 1.789 110.639 108.800 0.082 0.000 2.248 34 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.252 34 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.252 34 G C -0.013 174.943 174.900 0.094 0.000 1.085 34 G CA 0.152 45.296 45.100 0.074 0.000 0.845 34 G HN 0.364 nan 8.290 nan 0.000 0.494 35 V N -3.785 116.143 119.914 0.024 0.000 3.102 35 V HA 0.970 5.090 4.120 -0.000 0.000 0.312 35 V C -2.234 173.748 176.094 -0.188 0.000 1.135 35 V CA -2.825 59.414 62.300 -0.102 0.000 1.022 35 V CB 1.758 33.531 31.823 -0.085 0.000 1.056 35 V HN 0.078 nan 8.190 nan 0.000 0.436 36 P HA 0.289 nan 4.420 nan 0.000 0.269 36 P C -0.894 176.298 177.300 -0.180 0.000 1.215 36 P CA 0.214 63.142 63.100 -0.287 0.000 0.780 36 P CB 0.343 31.781 31.700 -0.436 0.000 0.898 37 D N 1.085 121.423 120.400 -0.102 0.000 2.383 37 D HA 0.417 5.057 4.640 -0.000 0.000 0.248 37 D C 0.392 176.668 176.300 -0.040 0.000 1.170 37 D CA 0.608 54.576 54.000 -0.053 0.000 0.977 37 D CB 0.247 41.030 40.800 -0.029 0.000 1.120 37 D HN 0.467 nan 8.370 nan 0.000 0.481 38 A N -0.324 122.493 122.820 -0.006 0.000 2.887 38 A HA -0.075 4.245 4.320 -0.000 0.000 0.257 38 A C 0.205 177.798 177.584 0.015 0.000 1.372 38 A CA 1.096 53.143 52.037 0.016 0.000 0.879 38 A CB -2.459 16.548 19.000 0.010 0.000 1.082 38 A HN 1.104 nan 8.150 nan 0.000 0.703 39 V N -4.401 115.515 119.914 0.004 0.000 2.962 39 V HA 0.990 5.110 4.120 -0.000 0.000 0.313 39 V C 0.474 176.573 176.094 0.008 0.000 1.099 39 V CA -0.608 61.708 62.300 0.027 0.000 0.971 39 V CB 1.421 33.293 31.823 0.082 0.000 1.028 39 V HN 1.956 nan 8.190 nan 0.000 0.430 40 A N 3.654 126.470 122.820 -0.007 0.000 2.327 40 A HA 0.808 5.127 4.320 -0.000 0.000 0.255 40 A C -0.203 177.398 177.584 0.028 0.000 1.099 40 A CA -0.358 51.652 52.037 -0.044 0.000 0.801 40 A CB 0.200 19.151 19.000 -0.082 0.000 1.062 40 A HN 0.989 nan 8.150 nan 0.000 0.496 41 I N -0.394 120.183 120.570 0.012 0.000 2.619 41 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 41 I C 0.303 176.433 176.117 0.020 0.000 1.100 41 I CA -0.450 60.876 61.300 0.044 0.000 1.043 41 I CB 2.463 40.494 38.000 0.052 0.000 1.239 41 I HN 0.759 nan 8.210 nan 0.000 0.420 42 G N 6.721 115.526 108.800 0.009 0.000 2.416 42 G HA2 0.775 4.735 3.960 -0.000 0.000 0.324 42 G HA3 0.775 4.735 3.960 -0.000 0.000 0.324 42 G C -1.067 173.827 174.900 -0.011 0.000 1.194 42 G CA -0.359 44.737 45.100 -0.007 0.000 0.922 42 G HN 0.435 nan 8.290 nan 0.000 0.467 43 I N 2.004 122.591 120.570 0.029 0.000 2.466 43 I HA 0.433 4.602 4.170 -0.000 0.000 0.289 43 I C -0.266 175.872 176.117 0.035 0.000 1.026 43 I CA -0.472 60.844 61.300 0.027 0.000 1.078 43 I CB 2.157 40.198 38.000 0.069 0.000 1.249 43 I HN 0.185 nan 8.210 nan 0.000 0.429 44 M N 5.023 124.630 119.600 0.011 0.000 2.393 44 M HA 0.404 4.884 4.480 -0.000 0.000 0.299 44 M C -0.446 175.877 176.300 0.038 0.000 1.103 44 M CA -0.667 54.647 55.300 0.023 0.000 0.910 44 M CB 2.617 35.218 32.600 0.003 0.000 1.659 44 M HN 0.566 nan 8.290 nan 0.000 0.445 45 T N 2.097 116.681 114.554 0.050 0.000 2.824 45 T HA 0.847 5.197 4.350 -0.000 0.000 0.280 45 T C -0.871 173.871 174.700 0.070 0.000 0.995 45 T CA -0.639 61.497 62.100 0.061 0.000 1.009 45 T CB 0.832 69.734 68.868 0.057 0.000 0.955 45 T HN 0.624 nan 8.240 nan 0.000 0.452 46 L N 2.523 123.794 121.223 0.080 0.000 2.401 46 L HA 0.693 5.033 4.340 -0.000 0.000 0.266 46 L C -0.266 176.671 176.870 0.112 0.000 0.991 46 L CA -0.928 53.980 54.840 0.113 0.000 0.818 46 L CB 2.864 44.985 42.059 0.104 0.000 1.321 46 L HN 0.729 nan 8.230 nan 0.000 0.413 47 T N 1.931 116.564 114.554 0.132 0.000 2.881 47 T HA 0.479 4.829 4.350 -0.000 0.000 0.290 47 T C -2.696 172.039 174.700 0.059 0.000 1.000 47 T CA -1.183 60.961 62.100 0.074 0.000 0.978 47 T CB 2.297 71.181 68.868 0.027 0.000 0.997 47 T HN 0.288 nan 8.240 nan 0.000 0.443 48 P HA 0.222 nan 4.420 nan 0.000 0.277 48 P C 1.145 178.487 177.300 0.069 0.000 1.276 48 P CA -0.296 62.838 63.100 0.055 0.000 0.788 48 P CB 0.485 32.211 31.700 0.043 0.000 1.114 49 G N 0.136 108.965 108.800 0.048 0.000 2.432 49 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 49 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 49 G C 1.130 176.029 174.900 -0.003 0.000 1.135 49 G CA 0.613 45.734 45.100 0.034 0.000 0.767 49 G HN 0.449 nan 8.290 nan 0.000 0.550 50 E N 0.329 120.523 120.200 -0.010 0.000 2.409 50 E HA 0.004 4.353 4.350 -0.000 0.000 0.198 50 E C 2.567 179.167 176.600 -0.001 0.000 1.024 50 E CA 0.852 57.233 56.400 -0.032 0.000 0.861 50 E CB -0.323 29.362 29.700 -0.025 0.000 0.788 50 E HN 0.323 nan 8.360 nan 0.000 0.521 51 T N 0.115 114.696 114.554 0.045 0.000 2.929 51 T HA -0.145 4.204 4.350 -0.000 0.000 0.271 51 T C 1.893 176.588 174.700 -0.008 0.000 1.085 51 T CA 0.972 63.099 62.100 0.046 0.000 1.125 51 T CB -0.192 68.761 68.868 0.143 0.000 0.874 51 T HN 0.299 nan 8.240 nan 0.000 0.494 52 A N 1.577 124.396 122.820 -0.002 0.000 1.972 52 A HA -0.052 4.267 4.320 -0.000 0.000 0.219 52 A C 2.257 179.823 177.584 -0.031 0.000 1.169 52 A CA 1.344 53.374 52.037 -0.012 0.000 0.635 52 A CB -0.635 18.371 19.000 0.010 0.000 0.810 52 A HN 0.518 nan 8.150 nan 0.000 0.446 53 M N -0.739 118.840 119.600 -0.036 0.000 2.200 53 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 53 M C 1.968 178.239 176.300 -0.049 0.000 1.066 53 M CA 1.294 56.569 55.300 -0.041 0.000 1.127 53 M CB -0.485 32.089 32.600 -0.043 0.000 1.379 53 M HN 0.345 nan 8.290 nan 0.000 0.420 54 I N 0.461 120.999 120.570 -0.053 0.000 2.202 54 I HA -0.207 3.962 4.170 -0.000 0.000 0.242 54 I C 2.810 178.875 176.117 -0.088 0.000 1.091 54 I CA 1.204 62.462 61.300 -0.070 0.000 1.368 54 I CB -0.701 37.249 38.000 -0.083 0.000 1.058 54 I HN 0.249 nan 8.210 nan 0.000 0.410 55 A N 1.181 123.945 122.820 -0.094 0.000 1.933 55 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 55 A C 2.448 179.983 177.584 -0.082 0.000 1.175 55 A CA 1.854 53.833 52.037 -0.097 0.000 0.628 55 A CB -1.444 17.503 19.000 -0.087 0.000 0.814 55 A HN 0.467 nan 8.150 nan 0.000 0.444 56 G N -0.028 108.729 108.800 -0.070 0.000 2.446 56 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.217 56 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.217 56 G C 1.311 176.165 174.900 -0.078 0.000 1.168 56 G CA 1.544 46.601 45.100 -0.072 0.000 0.771 56 G HN 0.571 nan 8.290 nan 0.000 0.551 57 D N 0.391 120.749 120.400 -0.071 0.000 2.092 57 D HA -0.111 4.529 4.640 -0.000 0.000 0.193 57 D C 2.631 178.887 176.300 -0.074 0.000 0.994 57 D CA 0.929 54.888 54.000 -0.069 0.000 0.828 57 D CB -0.372 40.392 40.800 -0.060 0.000 0.963 57 D HN 0.301 nan 8.370 nan 0.000 0.450 58 L N 0.133 121.310 121.223 -0.077 0.000 1.990 58 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 58 L C 2.717 179.542 176.870 -0.076 0.000 1.072 58 L CA 1.482 56.276 54.840 -0.076 0.000 0.755 58 L CB -0.861 41.147 42.059 -0.085 0.000 0.889 58 L HN 0.107 nan 8.230 nan 0.000 0.432 59 A N 0.153 122.924 122.820 -0.082 0.000 1.883 59 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 59 A C 2.269 179.796 177.584 -0.094 0.000 1.186 59 A CA 1.545 53.531 52.037 -0.085 0.000 0.624 59 A CB -0.807 18.139 19.000 -0.090 0.000 0.822 59 A HN 0.377 nan 8.150 nan 0.000 0.444 60 L N -0.982 120.177 121.223 -0.106 0.000 2.079 60 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 60 L C 2.416 179.226 176.870 -0.099 0.000 1.081 60 L CA 1.786 56.551 54.840 -0.125 0.000 0.752 60 L CB -0.372 41.605 42.059 -0.135 0.000 0.896 60 L HN 0.383 nan 8.230 nan 0.000 0.433 61 K N -0.629 119.723 120.400 -0.080 0.000 2.418 61 K HA 0.057 4.377 4.320 -0.000 0.000 0.195 61 K C 1.994 178.561 176.600 -0.056 0.000 1.035 61 K CA 0.694 56.943 56.287 -0.064 0.000 1.003 61 K CB 0.129 32.594 32.500 -0.057 0.000 0.793 61 K HN 0.242 nan 8.250 nan 0.000 0.494 62 A N 1.088 123.873 122.820 -0.059 0.000 1.984 62 A HA 0.340 4.660 4.320 -0.000 0.000 0.214 62 A C 0.885 178.442 177.584 -0.046 0.000 1.173 62 A CA 0.916 52.923 52.037 -0.051 0.000 0.673 62 A CB 0.209 19.177 19.000 -0.053 0.000 0.830 62 A HN 0.239 nan 8.150 nan 0.000 0.453 63 A N -1.142 121.647 122.820 -0.052 0.000 2.557 63 A HA 0.521 4.841 4.320 -0.000 0.000 0.292 63 A C -1.719 175.838 177.584 -0.046 0.000 1.139 63 A CA -0.231 51.780 52.037 -0.043 0.000 0.665 63 A CB 0.123 19.098 19.000 -0.041 0.000 1.285 63 A HN -0.053 nan 8.150 nan 0.000 0.433 64 D N 1.108 121.491 120.400 -0.028 0.000 2.551 64 D HA 0.409 5.049 4.640 -0.000 0.000 0.223 64 D C 0.035 176.338 176.300 0.004 0.000 1.144 64 D CA 0.443 54.439 54.000 -0.007 0.000 1.025 64 D CB -0.450 40.358 40.800 0.013 0.000 1.085 64 D HN 0.756 nan 8.370 nan 0.000 0.506 65 V N -0.306 119.585 119.914 -0.039 0.000 3.158 65 V HA 0.664 4.784 4.120 -0.000 0.000 0.315 65 V C -0.250 175.764 176.094 -0.133 0.000 1.148 65 V CA -0.808 61.442 62.300 -0.083 0.000 1.042 65 V CB 2.237 33.985 31.823 -0.126 0.000 1.101 65 V HN 0.317 nan 8.190 nan 0.000 0.448 66 H N 0.057 118.795 119.070 -0.554 0.000 2.895 66 H HA 0.554 5.110 4.556 -0.000 0.000 0.373 66 H C -1.134 173.870 175.328 -0.541 0.000 1.174 66 H CA -0.725 54.965 56.048 -0.598 0.000 1.144 66 H CB 2.576 31.849 29.762 -0.814 0.000 1.793 66 H HN 0.593 nan 8.280 nan 0.000 0.551 67 I N 2.226 122.705 120.570 -0.151 0.000 2.363 67 I HA 0.004 4.174 4.170 -0.000 0.000 0.292 67 I C 1.520 177.741 176.117 0.173 0.000 1.075 67 I CA 0.174 61.453 61.300 -0.034 0.000 1.333 67 I CB 1.010 38.997 38.000 -0.021 0.000 1.415 67 I HN 0.806 nan 8.210 nan 0.000 0.502 68 G N 7.489 116.425 108.800 0.227 0.000 2.414 68 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.215 68 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.215 68 G C 0.296 175.361 174.900 0.275 0.000 1.188 68 G CA 0.737 46.023 45.100 0.309 0.000 0.783 68 G HN 0.657 nan 8.290 nan 0.000 0.537 69 F N -3.034 116.991 119.950 0.125 0.000 2.741 69 F HA 0.712 5.239 4.527 -0.000 0.000 0.311 69 F C -1.585 174.257 175.800 0.069 0.000 1.149 69 F CA -1.606 56.447 58.000 0.088 0.000 0.930 69 F CB 1.491 40.538 39.000 0.078 0.000 1.312 69 F HN 0.042 nan 8.300 nan 0.000 0.450 70 L N 2.163 123.583 121.223 0.328 0.000 2.406 70 L HA 0.504 4.843 4.340 -0.000 0.000 0.272 70 L C -1.780 175.244 176.870 0.256 0.000 0.980 70 L CA -0.379 54.574 54.840 0.190 0.000 0.831 70 L CB 1.554 43.662 42.059 0.082 0.000 1.253 70 L HN 0.810 nan 8.230 nan 0.000 0.406 71 D N 4.384 124.936 120.400 0.254 0.000 2.464 71 D HA 0.199 4.839 4.640 -0.000 0.000 0.243 71 D C 0.844 177.213 176.300 0.114 0.000 1.104 71 D CA -0.480 53.670 54.000 0.250 0.000 0.883 71 D CB 1.143 42.130 40.800 0.312 0.000 1.050 71 D HN 0.652 nan 8.370 nan 0.000 0.524 72 R N 2.238 122.689 120.500 -0.082 0.000 2.323 72 R HA 0.058 4.398 4.340 -0.000 0.000 0.198 72 R C 0.315 176.394 176.300 -0.369 0.000 0.988 72 R CA 0.580 56.517 56.100 -0.271 0.000 1.041 72 R CB -0.208 29.846 30.300 -0.410 0.000 0.926 72 R HN 0.220 nan 8.270 nan 0.000 0.476 73 F N 0.802 120.781 119.950 0.048 0.000 2.298 73 F HA 0.090 4.617 4.527 -0.000 0.000 0.282 73 F C 2.699 178.523 175.800 0.039 0.000 1.045 73 F CA 0.789 58.812 58.000 0.037 0.000 1.280 73 F CB -0.369 38.646 39.000 0.026 0.000 1.114 73 F HN 0.083 nan 8.300 nan 0.000 0.546 74 S N -0.343 115.514 115.700 0.262 0.000 2.461 74 S HA 0.251 4.721 4.470 -0.000 0.000 0.228 74 S C 1.799 176.471 174.600 0.121 0.000 1.005 74 S CA 0.660 58.956 58.200 0.159 0.000 0.942 74 S CB -0.281 63.005 63.200 0.144 0.000 0.776 74 S HN 0.709 nan 8.310 nan 0.000 0.514 75 G N 0.791 109.660 108.800 0.116 0.000 2.131 75 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.223 75 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.223 75 G C 0.135 175.092 174.900 0.095 0.000 0.990 75 G CA -0.075 45.077 45.100 0.086 0.000 0.671 75 G HN 1.221 nan 8.290 nan 0.000 0.521 76 A N -0.501 122.401 122.820 0.137 0.000 2.340 76 A HA 0.862 5.182 4.320 -0.000 0.000 0.268 76 A C -0.187 177.459 177.584 0.104 0.000 1.100 76 A CA 0.228 52.356 52.037 0.151 0.000 0.803 76 A CB 1.285 20.447 19.000 0.270 0.000 1.043 76 A HN 1.671 nan 8.150 nan 0.000 0.488 77 L N 2.650 123.870 121.223 -0.005 0.000 2.476 77 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 77 L C -1.429 175.287 176.870 -0.257 0.000 0.965 77 L CA -0.180 54.588 54.840 -0.119 0.000 0.845 77 L CB 2.110 44.129 42.059 -0.068 0.000 1.259 77 L HN 0.406 nan 8.230 nan 0.000 0.403 78 V N 6.296 125.894 119.914 -0.527 0.000 2.409 78 V HA 0.561 4.681 4.120 -0.000 0.000 0.291 78 V C 0.150 176.092 176.094 -0.255 0.000 1.020 78 V CA -0.423 61.593 62.300 -0.473 0.000 0.848 78 V CB 1.517 32.844 31.823 -0.827 0.000 0.990 78 V HN 0.760 nan 8.190 nan 0.000 0.430 79 I N 3.295 123.794 120.570 -0.119 0.000 2.982 79 I HA 0.907 5.077 4.170 -0.000 0.000 0.312 79 I C -0.810 175.334 176.117 0.045 0.000 1.041 79 I CA -0.912 60.341 61.300 -0.078 0.000 1.053 79 I CB 2.247 40.174 38.000 -0.122 0.000 1.248 79 I HN 0.684 nan 8.210 nan 0.000 0.471 80 Y N 0.900 121.191 120.300 -0.016 0.000 2.655 80 Y HA 0.984 5.534 4.550 0.000 0.000 0.336 80 Y C -0.208 175.694 175.900 0.002 0.000 1.154 80 Y CA -0.418 57.673 58.100 -0.015 0.000 1.055 80 Y CB 1.173 39.625 38.460 -0.014 0.000 1.295 80 Y HN 1.112 nan 8.280 nan 0.000 0.465 81 G N 0.277 109.173 108.800 0.160 0.000 2.339 81 G HA2 0.386 4.346 3.960 -0.000 0.000 0.275 81 G HA3 0.386 4.346 3.960 -0.000 0.000 0.275 81 G C -1.125 173.800 174.900 0.042 0.000 1.323 81 G CA -0.563 44.575 45.100 0.064 0.000 0.927 81 G HN 1.403 nan 8.290 nan 0.000 0.486 82 S N -0.613 115.094 115.700 0.012 0.000 2.576 82 S HA 0.337 4.807 4.470 -0.000 0.000 0.272 82 S C 1.663 176.248 174.600 -0.024 0.000 1.352 82 S CA 0.329 58.527 58.200 -0.004 0.000 1.021 82 S CB 1.428 64.626 63.200 -0.003 0.000 0.887 82 S HN 1.490 nan 8.310 nan 0.000 0.542 83 V N 3.057 122.945 119.914 -0.044 0.000 2.332 83 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 83 V C 2.720 178.787 176.094 -0.045 0.000 1.055 83 V CA 2.410 64.671 62.300 -0.064 0.000 1.038 83 V CB -1.829 29.945 31.823 -0.082 0.000 0.651 83 V HN 1.065 nan 8.190 nan 0.000 0.450 84 G N -0.684 108.098 108.800 -0.030 0.000 2.402 84 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 84 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 84 G C 1.770 176.654 174.900 -0.028 0.000 1.162 84 G CA 0.969 46.053 45.100 -0.025 0.000 0.777 84 G HN 0.607 nan 8.290 nan 0.000 0.539 85 A N 0.169 122.974 122.820 -0.026 0.000 1.877 85 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 85 A C 2.589 180.149 177.584 -0.039 0.000 1.186 85 A CA 1.811 53.831 52.037 -0.029 0.000 0.620 85 A CB -0.690 18.297 19.000 -0.023 0.000 0.822 85 A HN 0.247 nan 8.150 nan 0.000 0.443 86 V N 0.068 119.958 119.914 -0.040 0.000 2.407 86 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 86 V C 2.508 178.572 176.094 -0.050 0.000 1.055 86 V CA 2.275 64.548 62.300 -0.046 0.000 1.049 86 V CB -0.652 31.148 31.823 -0.039 0.000 0.662 86 V HN 0.768 nan 8.190 nan 0.000 0.455 87 E N 0.099 120.270 120.200 -0.049 0.000 2.072 87 E HA -0.288 4.062 4.350 -0.000 0.000 0.191 87 E C 2.186 178.760 176.600 -0.044 0.000 0.985 87 E CA 1.554 57.923 56.400 -0.050 0.000 0.801 87 E CB 0.041 29.712 29.700 -0.048 0.000 0.750 87 E HN 0.674 nan 8.360 nan 0.000 0.452 88 E N 0.580 120.757 120.200 -0.040 0.000 2.047 88 E HA -0.125 4.224 4.350 -0.000 0.000 0.191 88 E C 1.804 178.379 176.600 -0.042 0.000 0.987 88 E CA 1.501 57.879 56.400 -0.037 0.000 0.799 88 E CB -0.378 29.302 29.700 -0.033 0.000 0.752 88 E HN 0.295 nan 8.360 nan 0.000 0.449 89 A N 0.991 123.782 122.820 -0.048 0.000 1.892 89 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 89 A C 2.367 179.919 177.584 -0.054 0.000 1.188 89 A CA 1.837 53.840 52.037 -0.056 0.000 0.631 89 A CB -1.002 17.959 19.000 -0.066 0.000 0.822 89 A HN 0.372 nan 8.150 nan 0.000 0.447 90 L N -0.544 120.649 121.223 -0.050 0.000 1.976 90 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 90 L C 3.037 179.883 176.870 -0.040 0.000 1.071 90 L CA 1.776 56.590 54.840 -0.045 0.000 0.746 90 L CB -0.650 41.384 42.059 -0.042 0.000 0.890 90 L HN 0.600 nan 8.230 nan 0.000 0.432 91 S N -0.709 114.968 115.700 -0.038 0.000 2.359 91 S HA -0.270 4.200 4.470 -0.000 0.000 0.223 91 S C 2.046 176.625 174.600 -0.034 0.000 1.039 91 S CA 1.510 59.690 58.200 -0.032 0.000 1.042 91 S CB -0.207 62.975 63.200 -0.030 0.000 0.915 91 S HN 0.378 nan 8.310 nan 0.000 0.439 92 Q N 0.430 120.207 119.800 -0.039 0.000 2.084 92 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 92 Q C 2.501 178.470 176.000 -0.051 0.000 0.978 92 Q CA 2.035 57.813 55.803 -0.042 0.000 0.844 92 Q CB -1.446 27.266 28.738 -0.043 0.000 0.898 92 Q HN 0.673 nan 8.270 nan 0.000 0.426 93 T N 0.968 115.488 114.554 -0.057 0.000 2.821 93 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 93 T C 2.122 176.775 174.700 -0.078 0.000 1.046 93 T CA 1.166 63.222 62.100 -0.073 0.000 1.139 93 T CB -0.169 68.654 68.868 -0.074 0.000 0.871 93 T HN 0.028 nan 8.240 nan 0.000 0.454 94 V N 2.401 122.282 119.914 -0.055 0.000 2.261 94 V HA -0.185 3.934 4.120 -0.000 0.000 0.246 94 V C 2.824 178.893 176.094 -0.042 0.000 1.047 94 V CA 2.075 64.349 62.300 -0.043 0.000 1.015 94 V CB -1.044 30.769 31.823 -0.018 0.000 0.642 94 V HN 0.620 nan 8.190 nan 0.000 0.446 95 S N 1.077 116.757 115.700 -0.034 0.000 2.382 95 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 95 S C 2.133 176.710 174.600 -0.039 0.000 1.027 95 S CA 1.340 59.524 58.200 -0.027 0.000 0.991 95 S CB -1.127 62.060 63.200 -0.022 0.000 0.823 95 S HN 0.566 nan 8.310 nan 0.000 0.469 96 G N 1.995 110.761 108.800 -0.057 0.000 2.442 96 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.219 96 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.219 96 G C 1.430 176.271 174.900 -0.099 0.000 1.141 96 G CA 0.934 45.992 45.100 -0.069 0.000 0.763 96 G HN 0.502 nan 8.290 nan 0.000 0.554 97 L N 0.541 121.674 121.223 -0.149 0.000 2.072 97 L HA 0.072 4.412 4.340 -0.000 0.000 0.205 97 L C 3.152 179.950 176.870 -0.120 0.000 1.079 97 L CA 0.959 55.635 54.840 -0.274 0.000 0.752 97 L CB -0.578 41.196 42.059 -0.474 0.000 0.906 97 L HN 0.314 nan 8.230 nan 0.000 0.436 98 G N -0.573 108.214 108.800 -0.021 0.000 2.422 98 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 98 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 98 G C 1.748 176.672 174.900 0.039 0.000 1.140 98 G CA 0.431 45.566 45.100 0.059 0.000 0.775 98 G HN 0.220 nan 8.290 nan 0.000 0.545 99 R N -0.278 120.224 120.500 0.004 0.000 2.051 99 R HA 0.186 4.526 4.340 -0.000 0.000 0.225 99 R C 2.553 178.856 176.300 0.005 0.000 1.155 99 R CA 0.695 56.796 56.100 0.002 0.000 0.945 99 R CB -0.374 29.919 30.300 -0.012 0.000 0.840 99 R HN 0.326 nan 8.270 nan 0.000 0.432 100 L N 0.375 121.590 121.223 -0.013 0.000 2.093 100 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 100 L C 1.637 178.520 176.870 0.021 0.000 1.085 100 L CA 1.108 55.943 54.840 -0.010 0.000 0.755 100 L CB -0.023 42.014 42.059 -0.036 0.000 0.904 100 L HN 0.282 nan 8.230 nan 0.000 0.435 101 L N -1.726 119.527 121.223 0.049 0.000 3.086 101 L HA 0.201 4.540 4.340 -0.000 0.000 0.274 101 L C 0.319 177.333 176.870 0.241 0.000 1.184 101 L CA -0.184 54.750 54.840 0.156 0.000 1.002 101 L CB 0.235 42.415 42.059 0.202 0.000 1.383 101 L HN 0.162 nan 8.230 nan 0.000 0.582 102 N N 0.423 119.222 118.700 0.165 0.000 2.725 102 N HA -0.281 4.458 4.740 -0.000 0.000 0.251 102 N C -0.387 175.237 175.510 0.191 0.000 1.031 102 N CA 0.527 53.659 53.050 0.137 0.000 0.720 102 N CB -1.443 37.089 38.487 0.076 0.000 0.930 102 N HN 0.362 nan 8.380 nan 0.000 0.543 103 Y N -0.133 120.167 120.300 0.000 0.000 2.357 103 Y HA 0.117 4.666 4.550 -0.000 0.000 0.340 103 Y C 1.556 177.458 175.900 0.003 0.000 1.260 103 Y CA -0.117 57.984 58.100 0.002 0.000 1.425 103 Y CB 0.691 39.151 38.460 0.001 0.000 1.326 103 Y HN 0.027 nan 8.280 nan 0.000 0.580 104 T N 4.588 119.189 114.554 0.078 0.000 2.814 104 T HA 0.296 4.645 4.350 -0.000 0.000 0.297 104 T C -0.381 174.382 174.700 0.104 0.000 0.956 104 T CA -0.380 61.755 62.100 0.059 0.000 1.123 104 T CB -0.060 68.813 68.868 0.009 0.000 0.902 104 T HN 0.240 nan 8.240 nan 0.000 0.528 105 L N 3.055 124.327 121.223 0.080 0.000 2.347 105 L HA 0.782 5.122 4.340 -0.000 0.000 0.268 105 L C 0.552 177.453 176.870 0.052 0.000 1.019 105 L CA -0.695 54.189 54.840 0.074 0.000 0.806 105 L CB 1.022 43.115 42.059 0.057 0.000 1.339 105 L HN 0.850 nan 8.230 nan 0.000 0.463 106 C N -3.093 116.234 119.300 0.045 0.000 3.235 106 C HA 0.733 5.193 4.460 -0.000 0.000 0.351 106 C C -0.635 174.373 174.990 0.030 0.000 1.520 106 C CA -0.898 58.143 59.018 0.038 0.000 1.474 106 C CB 1.592 29.358 27.740 0.044 0.000 2.019 106 C HN 0.696 nan 8.230 nan 0.000 0.446 107 E N 0.951 121.168 120.200 0.029 0.000 2.313 107 E HA 0.280 4.630 4.350 -0.000 0.000 0.272 107 E C -0.490 176.124 176.600 0.024 0.000 1.038 107 E CA -0.185 56.228 56.400 0.023 0.000 0.863 107 E CB 1.333 31.047 29.700 0.023 0.000 1.060 107 E HN 0.810 nan 8.360 nan 0.000 0.402 108 M N 1.991 121.595 119.600 0.008 0.000 2.233 108 M HA 0.125 4.605 4.480 -0.000 0.000 0.350 108 M C -0.360 175.930 176.300 -0.017 0.000 1.176 108 M CA 0.224 55.521 55.300 -0.006 0.000 1.150 108 M CB 0.485 33.070 32.600 -0.025 0.000 1.530 108 M HN 0.546 nan 8.290 nan 0.000 0.459 109 T N 2.150 116.678 114.554 -0.043 0.000 2.901 109 T HA 0.775 5.125 4.350 -0.000 0.000 0.293 109 T C -1.371 173.087 174.700 -0.403 0.000 1.084 109 T CA -1.153 60.897 62.100 -0.083 0.000 1.008 109 T CB 1.914 70.871 68.868 0.148 0.000 1.170 109 T HN 0.721 nan 8.240 nan 0.000 0.509 110 K N 0.304 120.466 120.400 -0.397 0.000 2.527 110 K HA 0.666 4.986 4.320 -0.000 0.000 0.260 110 K C -1.600 174.878 176.600 -0.203 0.000 0.937 110 K CA -0.865 55.153 56.287 -0.448 0.000 0.826 110 K CB 2.152 34.530 32.500 -0.205 0.000 1.359 110 K HN 0.546 nan 8.250 nan 0.000 0.434 111 S N 1.892 117.529 115.700 -0.105 0.000 2.561 111 S HA 0.634 5.103 4.470 -0.000 0.000 0.303 111 S C -0.602 174.031 174.600 0.054 0.000 1.110 111 S CA -0.808 57.441 58.200 0.082 0.000 1.034 111 S CB 0.689 64.031 63.200 0.237 0.000 1.010 111 S HN 0.455 nan 8.310 nan 0.000 0.482 112 L N 2.294 123.562 121.223 0.075 0.000 2.371 112 L HA 0.768 5.108 4.340 -0.000 0.000 0.262 112 L C -0.186 176.764 176.870 0.134 0.000 1.006 112 L CA -0.874 54.038 54.840 0.121 0.000 0.818 112 L CB 1.416 43.530 42.059 0.092 0.000 1.354 112 L HN 0.555 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.319 120.200 0.199 0.000 2.725 113 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 113 E CA 0.000 56.440 56.400 0.066 0.000 0.976 113 E CB 0.000 29.722 29.700 0.036 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440