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_P 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 32.503 32.500 0.004 0.000 1.064 4 E N 1.246 121.449 120.200 0.005 0.000 2.272 4 E HA 0.362 4.712 4.350 0.000 0.000 0.269 4 E C -1.370 175.234 176.600 0.007 0.000 0.877 4 E CA -0.668 55.736 56.400 0.006 0.000 0.755 4 E CB 2.224 31.927 29.700 0.006 0.000 1.192 4 E HN 0.210 nan 8.360 nan 0.000 0.422 5 R N 2.779 123.284 120.500 0.008 0.000 2.295 5 R HA 0.474 4.814 4.340 0.000 0.000 0.324 5 R C -0.422 175.885 176.300 0.010 0.000 0.968 5 R CA -0.677 55.429 56.100 0.010 0.000 0.837 5 R CB 0.958 31.263 30.300 0.009 0.000 1.133 5 R HN 0.325 nan 8.270 nan 0.000 0.450 6 I N 4.699 125.277 120.570 0.014 0.000 2.509 6 I HA 0.387 4.558 4.170 0.000 0.000 0.293 6 I C 0.375 176.504 176.117 0.020 0.000 1.020 6 I CA -0.989 60.320 61.300 0.015 0.000 1.088 6 I CB 1.858 39.868 38.000 0.016 0.000 1.267 6 I HN 0.532 nan 8.210 nan 0.000 0.430 7 I N 5.095 125.674 120.570 0.016 0.000 2.428 7 I HA 0.237 4.407 4.170 0.000 0.000 0.289 7 I C -0.010 176.120 176.117 0.023 0.000 1.019 7 I CA -0.376 60.936 61.300 0.019 0.000 1.351 7 I CB 0.710 38.714 38.000 0.008 0.000 1.412 7 I HN 0.461 nan 8.210 nan 0.000 0.513 8 Q N 6.182 126.007 119.800 0.041 0.000 2.337 8 Q HA 0.310 4.650 4.340 0.000 0.000 0.264 8 Q C -1.209 174.820 176.000 0.049 0.000 1.007 8 Q CA -0.555 55.282 55.803 0.055 0.000 0.727 8 Q CB 1.970 30.761 28.738 0.089 0.000 1.256 8 Q HN 0.521 nan 8.270 nan 0.000 0.467 9 E N 3.269 123.452 120.200 -0.029 0.000 2.166 9 E HA 0.126 4.476 4.350 0.000 0.000 0.279 9 E C -0.654 175.885 176.600 -0.102 0.000 1.095 9 E CA -0.191 56.115 56.400 -0.158 0.000 0.888 9 E CB 0.223 29.835 29.700 -0.146 0.000 1.041 9 E HN 0.352 nan 8.360 nan 0.000 0.414 10 F N 1.550 121.499 119.950 -0.001 0.000 2.385 10 F HA 0.553 5.080 4.527 0.000 0.000 0.336 10 F C -0.059 175.739 175.800 -0.003 0.000 1.100 10 F CA -1.206 56.793 58.000 -0.002 0.000 1.116 10 F CB 0.567 39.568 39.000 0.001 0.000 1.166 10 F HN 0.068 nan 8.300 nan 0.000 0.511 11 V N -0.118 119.913 119.914 0.196 0.000 3.087 11 V HA 0.702 4.822 4.120 0.000 0.000 0.306 11 V C -2.762 173.394 176.094 0.103 0.000 1.187 11 V CA -2.090 60.282 62.300 0.119 0.000 0.999 11 V CB 1.078 32.917 31.823 0.027 0.000 1.049 11 V HN 0.758 nan 8.190 nan 0.000 0.431 12 P HA 0.518 nan 4.420 nan 0.000 0.271 12 P C 0.342 177.637 177.300 -0.009 0.000 1.216 12 P CA 0.450 63.572 63.100 0.037 0.000 0.776 12 P CB 0.729 32.448 31.700 0.032 0.000 0.881 13 G N 1.554 110.337 108.800 -0.029 0.000 2.580 13 G HA2 0.374 4.334 3.960 0.000 0.000 0.278 13 G HA3 0.374 4.334 3.960 0.000 0.000 0.278 13 G C -0.811 173.990 174.900 -0.165 0.000 1.212 13 G CA -0.713 44.339 45.100 -0.080 0.000 0.939 13 G HN 0.412 nan 8.290 nan 0.000 0.513 14 K N 0.633 120.855 120.400 -0.297 0.000 2.464 14 K HA 0.320 4.640 4.320 0.000 0.000 0.252 14 K C -0.646 175.601 176.600 -0.587 0.000 1.000 14 K CA -0.211 55.660 56.287 -0.694 0.000 0.951 14 K CB 1.497 33.400 32.500 -0.997 0.000 1.183 14 K HN 0.603 nan 8.250 nan 0.000 0.445 15 Q N 1.948 121.586 119.800 -0.270 0.000 2.320 15 Q HA 0.240 4.580 4.340 0.000 0.000 0.272 15 Q C -1.638 174.486 176.000 0.207 0.000 1.023 15 Q CA -0.712 55.107 55.803 0.026 0.000 0.855 15 Q CB 2.048 30.781 28.738 -0.008 0.000 1.367 15 Q HN 0.294 nan 8.270 nan 0.000 0.406 16 V N 3.939 123.987 119.914 0.223 0.000 2.334 16 V HA 0.205 4.325 4.120 0.000 0.000 0.267 16 V C 0.627 176.775 176.094 0.089 0.000 1.040 16 V CA -0.021 62.366 62.300 0.145 0.000 0.866 16 V CB 0.847 32.735 31.823 0.109 0.000 1.019 16 V HN 1.000 nan 8.190 nan 0.000 0.468 17 T N 5.345 119.942 114.554 0.072 0.000 2.976 17 T HA 0.212 4.562 4.350 0.000 0.000 0.257 17 T C 0.215 174.945 174.700 0.049 0.000 1.051 17 T CA 0.891 63.023 62.100 0.053 0.000 1.141 17 T CB -0.051 68.843 68.868 0.044 0.000 0.881 17 T HN 0.551 nan 8.240 nan 0.000 0.461 18 L N -1.806 119.449 121.223 0.053 0.000 2.506 18 L HA 0.915 5.255 4.340 0.000 0.000 0.257 18 L C -1.523 175.385 176.870 0.063 0.000 0.964 18 L CA -1.810 53.065 54.840 0.059 0.000 0.836 18 L CB 1.654 43.745 42.059 0.053 0.000 1.384 18 L HN -0.145 nan 8.230 nan 0.000 0.410 19 A N 0.769 123.634 122.820 0.075 0.000 2.651 19 A HA 0.688 5.008 4.320 0.000 0.000 0.290 19 A C -1.531 176.104 177.584 0.086 0.000 1.185 19 A CA -0.211 51.862 52.037 0.060 0.000 0.746 19 A CB -0.016 18.998 19.000 0.024 0.000 1.213 19 A HN 0.960 nan 8.150 nan 0.000 0.429 20 H N 2.070 121.137 119.070 -0.006 0.000 2.495 20 H HA 0.643 5.199 4.556 0.000 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 -0.004 0.000 1.195 20 H CB 1.378 31.142 29.762 0.004 0.000 1.521 20 H HN 0.579 nan 8.280 nan 0.000 0.509 21 L N 6.910 127.906 121.223 -0.378 0.000 2.295 21 L HA 0.475 4.815 4.340 0.000 0.000 0.285 21 L C -1.229 175.526 176.870 -0.192 0.000 1.035 21 L CA -0.569 54.144 54.840 -0.211 0.000 0.806 21 L CB 0.649 42.599 42.059 -0.182 0.000 1.214 21 L HN 0.792 nan 8.230 nan 0.000 0.426 22 I N 5.494 126.045 120.570 -0.032 0.000 2.521 22 I HA 0.311 4.481 4.170 0.000 0.000 0.277 22 I C 0.181 176.263 176.117 -0.057 0.000 1.054 22 I CA -0.426 60.883 61.300 0.015 0.000 1.117 22 I CB 1.670 39.734 38.000 0.107 0.000 1.217 22 I HN 0.729 nan 8.210 nan 0.000 0.469 23 A N 4.016 126.754 122.820 -0.137 0.000 2.363 23 A HA 0.498 4.818 4.320 0.000 0.000 0.270 23 A C 0.103 177.476 177.584 -0.352 0.000 1.121 23 A CA 0.005 51.814 52.037 -0.379 0.000 0.800 23 A CB -0.277 18.401 19.000 -0.536 0.000 1.052 23 A HN 0.936 nan 8.150 nan 0.000 0.493 24 H N -0.106 118.977 119.070 0.020 0.000 2.794 24 H HA -0.117 4.439 4.556 0.000 0.000 0.334 24 H C -2.263 173.079 175.328 0.023 0.000 1.154 24 H CA 0.283 56.342 56.048 0.018 0.000 1.129 24 H CB -1.518 28.253 29.762 0.014 0.000 1.600 24 H HN 0.599 nan 8.280 nan 0.000 0.410 25 P HA 0.080 nan 4.420 nan 0.000 0.221 25 P C 1.054 178.390 177.300 0.060 0.000 1.155 25 P CA 1.608 64.746 63.100 0.062 0.000 0.812 25 P CB 0.618 32.343 31.700 0.041 0.000 0.801 26 G N 0.144 108.979 108.800 0.059 0.000 2.690 26 G HA2 -0.203 3.757 3.960 0.000 0.000 0.686 26 G HA3 -0.203 3.757 3.960 0.000 0.000 0.686 26 G C 0.482 175.398 174.900 0.026 0.000 1.277 26 G CA -0.062 45.064 45.100 0.043 0.000 0.799 26 G HN 0.205 nan 8.290 nan 0.000 0.613 27 E N -0.148 120.063 120.200 0.017 0.000 2.106 27 E HA -0.153 4.198 4.350 0.000 0.000 0.192 27 E C 2.018 178.623 176.600 0.007 0.000 0.984 27 E CA 1.610 58.014 56.400 0.007 0.000 0.806 27 E CB -0.009 29.694 29.700 0.003 0.000 0.750 27 E HN 0.674 nan 8.360 nan 0.000 0.458 28 E N 0.231 120.437 120.200 0.011 0.000 2.031 28 E HA -0.226 4.124 4.350 0.000 0.000 0.193 28 E C 2.242 178.851 176.600 0.014 0.000 0.994 28 E CA 1.188 57.594 56.400 0.010 0.000 0.800 28 E CB -0.185 29.521 29.700 0.010 0.000 0.752 28 E HN 0.264 nan 8.360 nan 0.000 0.447 29 L N 0.945 122.180 121.223 0.020 0.000 2.046 29 L HA -0.103 4.237 4.340 0.000 0.000 0.208 29 L C 2.329 179.216 176.870 0.029 0.000 1.077 29 L CA 2.268 57.124 54.840 0.027 0.000 0.747 29 L CB -0.845 41.234 42.059 0.033 0.000 0.896 29 L HN 0.260 nan 8.230 nan 0.000 0.432 30 A N -0.767 122.066 122.820 0.021 0.000 1.908 30 A HA -0.295 4.025 4.320 0.000 0.000 0.218 30 A C 2.462 180.052 177.584 0.011 0.000 1.181 30 A CA 2.143 54.187 52.037 0.012 0.000 0.627 30 A CB -0.623 18.371 19.000 -0.009 0.000 0.818 30 A HN 0.499 nan 8.150 nan 0.000 0.445 31 K N -0.558 119.846 120.400 0.006 0.000 2.026 31 K HA -0.163 4.157 4.320 0.000 0.000 0.208 31 K C 2.050 178.656 176.600 0.010 0.000 1.048 31 K CA 1.439 57.728 56.287 0.003 0.000 0.929 31 K CB -0.087 32.413 32.500 -0.000 0.000 0.713 31 K HN 0.195 nan 8.250 nan 0.000 0.439 32 K N 0.750 121.158 120.400 0.014 0.000 2.044 32 K HA -0.152 4.168 4.320 0.000 0.000 0.210 32 K C 2.078 178.695 176.600 0.028 0.000 1.049 32 K CA 1.456 57.752 56.287 0.015 0.000 0.927 32 K CB -0.399 32.112 32.500 0.018 0.000 0.713 32 K HN 0.295 nan 8.250 nan 0.000 0.443 33 I N -0.067 120.538 120.570 0.059 0.000 2.546 33 I HA -0.121 4.049 4.170 0.000 0.000 0.255 33 I C 0.897 177.107 176.117 0.155 0.000 1.163 33 I CA 0.889 62.265 61.300 0.126 0.000 1.457 33 I CB -0.224 37.867 38.000 0.152 0.000 1.092 33 I HN 0.390 nan 8.210 nan 0.000 0.434 34 G N 1.806 110.658 108.800 0.086 0.000 2.248 34 G HA2 -0.160 3.801 3.960 0.000 0.000 0.252 34 G HA3 -0.160 3.801 3.960 0.000 0.000 0.252 34 G C -0.010 174.949 174.900 0.098 0.000 1.085 34 G CA 0.158 45.305 45.100 0.078 0.000 0.845 34 G HN 0.360 nan 8.290 nan 0.000 0.494 35 V N -3.790 116.140 119.914 0.026 0.000 3.102 35 V HA 0.971 5.091 4.120 0.000 0.000 0.312 35 V C -2.204 173.778 176.094 -0.187 0.000 1.135 35 V CA -2.819 59.421 62.300 -0.100 0.000 1.022 35 V CB 1.729 33.501 31.823 -0.086 0.000 1.056 35 V HN 0.079 nan 8.190 nan 0.000 0.436 36 P HA 0.280 nan 4.420 nan 0.000 0.269 36 P C -0.894 176.296 177.300 -0.184 0.000 1.215 36 P CA 0.224 63.150 63.100 -0.291 0.000 0.780 36 P CB 0.328 31.761 31.700 -0.445 0.000 0.898 37 D N 1.052 121.388 120.400 -0.105 0.000 2.354 37 D HA 0.421 5.061 4.640 0.000 0.000 0.247 37 D C 0.377 176.651 176.300 -0.043 0.000 1.138 37 D CA 0.603 54.569 54.000 -0.055 0.000 0.958 37 D CB 0.251 41.033 40.800 -0.030 0.000 1.144 37 D HN 0.469 nan 8.370 nan 0.000 0.458 38 A N -0.270 122.545 122.820 -0.008 0.000 2.945 38 A HA -0.071 4.249 4.320 0.000 0.000 0.251 38 A C 0.193 177.784 177.584 0.012 0.000 1.355 38 A CA 1.070 53.116 52.037 0.014 0.000 0.905 38 A CB -2.459 16.546 19.000 0.009 0.000 1.104 38 A HN 1.109 nan 8.150 nan 0.000 0.733 39 V N -4.365 115.549 119.914 0.000 0.000 2.962 39 V HA 0.990 5.110 4.120 0.000 0.000 0.313 39 V C 0.468 176.564 176.094 0.004 0.000 1.099 39 V CA -0.609 61.705 62.300 0.023 0.000 0.971 39 V CB 1.428 33.296 31.823 0.076 0.000 1.028 39 V HN 1.961 nan 8.190 nan 0.000 0.430 40 A N 3.655 126.469 122.820 -0.011 0.000 2.346 40 A HA 0.805 5.125 4.320 0.000 0.000 0.252 40 A C -0.209 177.391 177.584 0.026 0.000 1.089 40 A CA -0.359 51.651 52.037 -0.046 0.000 0.797 40 A CB 0.195 19.146 19.000 -0.082 0.000 1.047 40 A HN 0.984 nan 8.150 nan 0.000 0.494 41 I N -0.255 120.321 120.570 0.010 0.000 2.619 41 I HA 0.486 4.656 4.170 0.000 0.000 0.292 41 I C 0.335 176.464 176.117 0.019 0.000 1.100 41 I CA -0.451 60.873 61.300 0.041 0.000 1.043 41 I CB 2.430 40.459 38.000 0.049 0.000 1.239 41 I HN 0.755 nan 8.210 nan 0.000 0.420 42 G N 6.827 115.631 108.800 0.007 0.000 2.416 42 G HA2 0.765 4.725 3.960 0.000 0.000 0.324 42 G HA3 0.765 4.725 3.960 0.000 0.000 0.324 42 G C -1.015 173.877 174.900 -0.013 0.000 1.194 42 G CA -0.352 44.742 45.100 -0.009 0.000 0.922 42 G HN 0.440 nan 8.290 nan 0.000 0.467 43 I N 2.119 122.705 120.570 0.027 0.000 2.466 43 I HA 0.418 4.588 4.170 0.000 0.000 0.289 43 I C -0.245 175.892 176.117 0.034 0.000 1.026 43 I CA -0.453 60.861 61.300 0.025 0.000 1.078 43 I CB 2.117 40.157 38.000 0.066 0.000 1.249 43 I HN 0.185 nan 8.210 nan 0.000 0.429 44 M N 5.067 124.673 119.600 0.009 0.000 2.393 44 M HA 0.402 4.882 4.480 0.000 0.000 0.299 44 M C -0.393 175.929 176.300 0.037 0.000 1.103 44 M CA -0.670 54.643 55.300 0.022 0.000 0.910 44 M CB 2.573 35.173 32.600 0.001 0.000 1.659 44 M HN 0.562 nan 8.290 nan 0.000 0.445 45 T N 2.241 116.825 114.554 0.049 0.000 2.824 45 T HA 0.838 5.188 4.350 0.000 0.000 0.280 45 T C -0.852 173.890 174.700 0.069 0.000 0.995 45 T CA -0.632 61.504 62.100 0.060 0.000 1.009 45 T CB 0.772 69.674 68.868 0.057 0.000 0.955 45 T HN 0.625 nan 8.240 nan 0.000 0.452 46 L N 2.598 123.869 121.223 0.080 0.000 2.388 46 L HA 0.700 5.040 4.340 0.000 0.000 0.264 46 L C -0.258 176.680 176.870 0.113 0.000 0.998 46 L CA -0.930 53.977 54.840 0.112 0.000 0.817 46 L CB 2.857 44.975 42.059 0.100 0.000 1.338 46 L HN 0.728 nan 8.230 nan 0.000 0.414 47 T N 1.851 116.488 114.554 0.137 0.000 2.881 47 T HA 0.474 4.824 4.350 0.000 0.000 0.290 47 T C -2.715 172.028 174.700 0.072 0.000 1.000 47 T CA -1.172 60.977 62.100 0.081 0.000 0.978 47 T CB 2.323 71.210 68.868 0.033 0.000 0.997 47 T HN 0.284 nan 8.240 nan 0.000 0.443 48 P HA 0.219 nan 4.420 nan 0.000 0.277 48 P C 1.169 178.512 177.300 0.071 0.000 1.276 48 P CA -0.291 62.844 63.100 0.059 0.000 0.788 48 P CB 0.468 32.195 31.700 0.046 0.000 1.114 49 G N 0.267 109.096 108.800 0.049 0.000 2.450 49 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 49 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 49 G C 1.126 176.025 174.900 -0.003 0.000 1.130 49 G CA 0.659 45.779 45.100 0.033 0.000 0.760 49 G HN 0.455 nan 8.290 nan 0.000 0.557 50 E N 0.285 120.479 120.200 -0.010 0.000 2.409 50 E HA 0.005 4.355 4.350 0.000 0.000 0.198 50 E C 2.575 179.174 176.600 -0.001 0.000 1.024 50 E CA 0.859 57.240 56.400 -0.032 0.000 0.861 50 E CB -0.324 29.361 29.700 -0.025 0.000 0.788 50 E HN 0.327 nan 8.360 nan 0.000 0.521 51 T N 0.134 114.714 114.554 0.043 0.000 2.929 51 T HA -0.152 4.198 4.350 0.000 0.000 0.271 51 T C 1.907 176.600 174.700 -0.011 0.000 1.085 51 T CA 0.993 63.120 62.100 0.043 0.000 1.125 51 T CB -0.208 68.742 68.868 0.136 0.000 0.874 51 T HN 0.307 nan 8.240 nan 0.000 0.494 52 A N 1.532 124.350 122.820 -0.004 0.000 1.978 52 A HA -0.077 4.243 4.320 0.000 0.000 0.220 52 A C 2.256 179.821 177.584 -0.032 0.000 1.170 52 A CA 1.414 53.443 52.037 -0.013 0.000 0.636 52 A CB -0.648 18.358 19.000 0.010 0.000 0.810 52 A HN 0.519 nan 8.150 nan 0.000 0.448 53 M N -0.783 118.794 119.600 -0.037 0.000 2.156 53 M HA 0.012 4.492 4.480 0.000 0.000 0.264 53 M C 1.986 178.256 176.300 -0.049 0.000 1.067 53 M CA 1.278 56.553 55.300 -0.042 0.000 1.131 53 M CB -0.477 32.096 32.600 -0.044 0.000 1.368 53 M HN 0.346 nan 8.290 nan 0.000 0.416 54 I N 0.515 121.052 120.570 -0.054 0.000 2.179 54 I HA -0.226 3.945 4.170 0.000 0.000 0.242 54 I C 2.815 178.878 176.117 -0.089 0.000 1.088 54 I CA 1.260 62.517 61.300 -0.071 0.000 1.357 54 I CB -0.728 37.222 38.000 -0.084 0.000 1.051 54 I HN 0.254 nan 8.210 nan 0.000 0.409 55 A N 1.199 123.962 122.820 -0.096 0.000 1.902 55 A HA -0.125 4.195 4.320 0.000 0.000 0.217 55 A C 2.454 179.988 177.584 -0.083 0.000 1.181 55 A CA 1.902 53.880 52.037 -0.099 0.000 0.623 55 A CB -1.472 17.474 19.000 -0.091 0.000 0.818 55 A HN 0.471 nan 8.150 nan 0.000 0.443 56 G N -0.044 108.713 108.800 -0.072 0.000 2.476 56 G HA2 -0.356 3.604 3.960 0.000 0.000 0.218 56 G HA3 -0.356 3.604 3.960 0.000 0.000 0.218 56 G C 1.316 176.169 174.900 -0.079 0.000 1.164 56 G CA 1.564 46.620 45.100 -0.073 0.000 0.768 56 G HN 0.573 nan 8.290 nan 0.000 0.560 57 D N 0.372 120.729 120.400 -0.071 0.000 2.092 57 D HA -0.107 4.533 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 0.907 54.865 54.000 -0.070 0.000 0.828 57 D CB -0.373 40.391 40.800 -0.060 0.000 0.963 57 D HN 0.304 nan 8.370 nan 0.000 0.450 58 L N 0.118 121.295 121.223 -0.077 0.000 1.990 58 L HA -0.206 4.134 4.340 0.000 0.000 0.213 58 L C 2.708 179.532 176.870 -0.077 0.000 1.072 58 L CA 1.487 56.281 54.840 -0.077 0.000 0.755 58 L CB -0.839 41.169 42.059 -0.086 0.000 0.889 58 L HN 0.107 nan 8.230 nan 0.000 0.432 59 A N 0.082 122.852 122.820 -0.083 0.000 1.902 59 A HA -0.176 4.144 4.320 0.000 0.000 0.217 59 A C 2.267 179.794 177.584 -0.095 0.000 1.181 59 A CA 1.460 53.446 52.037 -0.086 0.000 0.623 59 A CB -0.766 18.179 19.000 -0.091 0.000 0.818 59 A HN 0.371 nan 8.150 nan 0.000 0.443 60 L N -0.935 120.223 121.223 -0.108 0.000 2.079 60 L HA -0.213 4.127 4.340 0.000 0.000 0.210 60 L C 2.421 179.230 176.870 -0.101 0.000 1.081 60 L CA 1.770 56.534 54.840 -0.127 0.000 0.752 60 L CB -0.373 41.604 42.059 -0.136 0.000 0.896 60 L HN 0.383 nan 8.230 nan 0.000 0.433 61 K N -0.616 119.735 120.400 -0.081 0.000 2.365 61 K HA 0.046 4.366 4.320 0.000 0.000 0.197 61 K C 1.997 178.563 176.600 -0.057 0.000 1.042 61 K CA 0.715 56.963 56.287 -0.065 0.000 0.987 61 K CB 0.117 32.582 32.500 -0.057 0.000 0.779 61 K HN 0.245 nan 8.250 nan 0.000 0.484 62 A N 1.084 123.868 122.820 -0.060 0.000 1.984 62 A HA 0.333 4.653 4.320 0.000 0.000 0.214 62 A C 0.905 178.461 177.584 -0.047 0.000 1.173 62 A CA 0.931 52.937 52.037 -0.051 0.000 0.673 62 A CB 0.201 19.169 19.000 -0.053 0.000 0.830 62 A HN 0.242 nan 8.150 nan 0.000 0.453 63 A N -1.139 121.649 122.820 -0.053 0.000 2.515 63 A HA 0.525 4.845 4.320 0.000 0.000 0.299 63 A C -1.707 175.849 177.584 -0.047 0.000 1.179 63 A CA -0.224 51.786 52.037 -0.044 0.000 0.656 63 A CB 0.119 19.094 19.000 -0.042 0.000 1.306 63 A HN -0.054 nan 8.150 nan 0.000 0.459 64 D N 1.088 121.471 120.400 -0.028 0.000 2.551 64 D HA 0.412 5.052 4.640 0.000 0.000 0.223 64 D C 0.004 176.306 176.300 0.004 0.000 1.144 64 D CA 0.433 54.429 54.000 -0.007 0.000 1.025 64 D CB -0.445 40.363 40.800 0.013 0.000 1.085 64 D HN 0.746 nan 8.370 nan 0.000 0.506 65 V N -0.302 119.588 119.914 -0.040 0.000 3.158 65 V HA 0.665 4.785 4.120 0.000 0.000 0.315 65 V C -0.265 175.744 176.094 -0.141 0.000 1.148 65 V CA -0.815 61.435 62.300 -0.084 0.000 1.042 65 V CB 2.264 34.011 31.823 -0.126 0.000 1.101 65 V HN 0.317 nan 8.190 nan 0.000 0.448 66 H N 0.087 118.825 119.070 -0.553 0.000 2.895 66 H HA 0.552 5.108 4.556 0.000 0.000 0.373 66 H C -1.138 173.859 175.328 -0.552 0.000 1.174 66 H CA -0.714 54.972 56.048 -0.604 0.000 1.144 66 H CB 2.576 31.836 29.762 -0.837 0.000 1.793 66 H HN 0.595 nan 8.280 nan 0.000 0.551 67 I N 2.258 122.732 120.570 -0.160 0.000 2.363 67 I HA 0.002 4.172 4.170 0.000 0.000 0.292 67 I C 1.528 177.743 176.117 0.164 0.000 1.075 67 I CA 0.177 61.453 61.300 -0.040 0.000 1.333 67 I CB 0.988 38.974 38.000 -0.024 0.000 1.415 67 I HN 0.806 nan 8.210 nan 0.000 0.502 68 G N 7.503 116.431 108.800 0.214 0.000 2.433 68 G HA2 -0.085 3.875 3.960 0.000 0.000 0.216 68 G HA3 -0.085 3.875 3.960 0.000 0.000 0.216 68 G C 0.301 175.364 174.900 0.271 0.000 1.186 68 G CA 0.738 46.018 45.100 0.301 0.000 0.779 68 G HN 0.659 nan 8.290 nan 0.000 0.543 69 F N -3.058 116.966 119.950 0.123 0.000 2.741 69 F HA 0.710 5.237 4.527 0.000 0.000 0.311 69 F C -1.586 174.254 175.800 0.067 0.000 1.149 69 F CA -1.593 56.459 58.000 0.087 0.000 0.930 69 F CB 1.484 40.530 39.000 0.078 0.000 1.312 69 F HN 0.040 nan 8.300 nan 0.000 0.450 70 L N 2.161 123.581 121.223 0.328 0.000 2.406 70 L HA 0.504 4.844 4.340 0.000 0.000 0.272 70 L C -1.769 175.253 176.870 0.253 0.000 0.980 70 L CA -0.384 54.571 54.840 0.192 0.000 0.831 70 L CB 1.558 43.667 42.059 0.083 0.000 1.253 70 L HN 0.810 nan 8.230 nan 0.000 0.406 71 D N 4.353 124.902 120.400 0.250 0.000 2.464 71 D HA 0.198 4.838 4.640 0.000 0.000 0.243 71 D C 0.861 177.224 176.300 0.105 0.000 1.104 71 D CA -0.483 53.663 54.000 0.243 0.000 0.883 71 D CB 1.132 42.117 40.800 0.308 0.000 1.050 71 D HN 0.650 nan 8.370 nan 0.000 0.524 72 R N 2.188 122.634 120.500 -0.090 0.000 2.323 72 R HA 0.050 4.390 4.340 0.000 0.000 0.198 72 R C 0.353 176.436 176.300 -0.363 0.000 0.988 72 R CA 0.619 56.557 56.100 -0.270 0.000 1.041 72 R CB -0.215 29.843 30.300 -0.404 0.000 0.926 72 R HN 0.217 nan 8.270 nan 0.000 0.476 73 F N 0.900 120.878 119.950 0.047 0.000 2.298 73 F HA 0.085 4.612 4.527 0.000 0.000 0.282 73 F C 2.719 178.542 175.800 0.037 0.000 1.045 73 F CA 0.830 58.851 58.000 0.036 0.000 1.280 73 F CB -0.402 38.613 39.000 0.024 0.000 1.114 73 F HN 0.081 nan 8.300 nan 0.000 0.546 74 S N -0.356 115.499 115.700 0.258 0.000 2.436 74 S HA 0.253 4.723 4.470 0.000 0.000 0.228 74 S C 1.795 176.467 174.600 0.119 0.000 1.014 74 S CA 0.659 58.953 58.200 0.157 0.000 0.950 74 S CB -0.286 62.999 63.200 0.142 0.000 0.784 74 S HN 0.711 nan 8.310 nan 0.000 0.504 75 G N 0.765 109.633 108.800 0.114 0.000 2.131 75 G HA2 0.010 3.970 3.960 0.000 0.000 0.223 75 G HA3 0.010 3.970 3.960 0.000 0.000 0.223 75 G C 0.121 175.078 174.900 0.094 0.000 0.990 75 G CA -0.088 45.063 45.100 0.085 0.000 0.671 75 G HN 1.209 nan 8.290 nan 0.000 0.521 76 A N -0.507 122.395 122.820 0.137 0.000 2.316 76 A HA 0.882 5.202 4.320 0.000 0.000 0.284 76 A C -0.220 177.430 177.584 0.110 0.000 1.115 76 A CA 0.142 52.271 52.037 0.153 0.000 0.812 76 A CB 1.342 20.506 19.000 0.273 0.000 1.064 76 A HN 1.665 nan 8.150 nan 0.000 0.489 77 L N 2.562 123.784 121.223 -0.002 0.000 2.516 77 L HA 0.615 4.955 4.340 0.000 0.000 0.267 77 L C -1.458 175.255 176.870 -0.262 0.000 0.957 77 L CA -0.169 54.600 54.840 -0.119 0.000 0.860 77 L CB 2.076 44.094 42.059 -0.069 0.000 1.265 77 L HN 0.409 nan 8.230 nan 0.000 0.403 78 V N 6.295 125.885 119.914 -0.540 0.000 2.409 78 V HA 0.567 4.688 4.120 0.000 0.000 0.291 78 V C 0.152 176.090 176.094 -0.260 0.000 1.020 78 V CA -0.415 61.596 62.300 -0.481 0.000 0.848 78 V CB 1.534 32.855 31.823 -0.837 0.000 0.990 78 V HN 0.758 nan 8.190 nan 0.000 0.430 79 I N 3.317 123.814 120.570 -0.122 0.000 2.982 79 I HA 0.911 5.081 4.170 0.000 0.000 0.312 79 I C -0.824 175.319 176.117 0.044 0.000 1.041 79 I CA -0.927 60.325 61.300 -0.080 0.000 1.053 79 I CB 2.263 40.189 38.000 -0.122 0.000 1.248 79 I HN 0.683 nan 8.210 nan 0.000 0.471 80 Y N 0.853 121.142 120.300 -0.018 0.000 2.655 80 Y HA 0.980 5.530 4.550 0.000 0.000 0.336 80 Y C -0.226 175.676 175.900 0.003 0.000 1.154 80 Y CA -0.401 57.690 58.100 -0.016 0.000 1.055 80 Y CB 1.167 39.618 38.460 -0.015 0.000 1.295 80 Y HN 1.118 nan 8.280 nan 0.000 0.465 81 G N 0.313 109.214 108.800 0.169 0.000 2.339 81 G HA2 0.387 4.347 3.960 0.000 0.000 0.275 81 G HA3 0.387 4.347 3.960 0.000 0.000 0.275 81 G C -1.118 173.809 174.900 0.044 0.000 1.323 81 G CA -0.555 44.588 45.100 0.071 0.000 0.927 81 G HN 1.414 nan 8.290 nan 0.000 0.486 82 S N -0.609 115.099 115.700 0.014 0.000 2.576 82 S HA 0.343 4.814 4.470 0.000 0.000 0.272 82 S C 1.656 176.242 174.600 -0.023 0.000 1.352 82 S CA 0.334 58.533 58.200 -0.002 0.000 1.021 82 S CB 1.434 64.633 63.200 -0.002 0.000 0.887 82 S HN 1.487 nan 8.310 nan 0.000 0.542 83 V N 3.044 122.932 119.914 -0.043 0.000 2.332 83 V HA -0.119 4.001 4.120 0.000 0.000 0.248 83 V C 2.700 178.767 176.094 -0.044 0.000 1.055 83 V CA 2.417 64.680 62.300 -0.063 0.000 1.038 83 V CB -1.796 29.980 31.823 -0.079 0.000 0.651 83 V HN 1.064 nan 8.190 nan 0.000 0.450 84 G N -0.764 108.018 108.800 -0.029 0.000 2.394 84 G HA2 -0.122 3.838 3.960 0.000 0.000 0.215 84 G HA3 -0.122 3.838 3.960 0.000 0.000 0.215 84 G C 1.768 176.652 174.900 -0.027 0.000 1.165 84 G CA 0.929 46.014 45.100 -0.025 0.000 0.784 84 G HN 0.601 nan 8.290 nan 0.000 0.535 85 A N 0.236 123.041 122.820 -0.025 0.000 1.877 85 A HA 0.074 4.394 4.320 0.000 0.000 0.216 85 A C 2.590 180.151 177.584 -0.039 0.000 1.186 85 A CA 1.826 53.846 52.037 -0.028 0.000 0.620 85 A CB -0.715 18.272 19.000 -0.022 0.000 0.822 85 A HN 0.243 nan 8.150 nan 0.000 0.443 86 V N 0.074 119.964 119.914 -0.039 0.000 2.407 86 V HA -0.262 3.858 4.120 0.000 0.000 0.248 86 V C 2.521 178.585 176.094 -0.049 0.000 1.055 86 V CA 2.305 64.577 62.300 -0.046 0.000 1.049 86 V CB -0.673 31.127 31.823 -0.038 0.000 0.662 86 V HN 0.767 nan 8.190 nan 0.000 0.455 87 E N 0.075 120.246 120.200 -0.049 0.000 2.072 87 E HA -0.293 4.057 4.350 0.000 0.000 0.191 87 E C 2.190 178.764 176.600 -0.044 0.000 0.985 87 E CA 1.593 57.962 56.400 -0.050 0.000 0.801 87 E CB 0.027 29.698 29.700 -0.048 0.000 0.750 87 E HN 0.676 nan 8.360 nan 0.000 0.452 88 E N 0.586 120.762 120.200 -0.039 0.000 2.047 88 E HA -0.136 4.214 4.350 0.000 0.000 0.191 88 E C 1.808 178.382 176.600 -0.042 0.000 0.987 88 E CA 1.545 57.923 56.400 -0.037 0.000 0.799 88 E CB -0.392 29.288 29.700 -0.033 0.000 0.752 88 E HN 0.296 nan 8.360 nan 0.000 0.449 89 A N 0.930 123.721 122.820 -0.048 0.000 1.892 89 A HA -0.203 4.117 4.320 0.000 0.000 0.218 89 A C 2.373 179.924 177.584 -0.055 0.000 1.188 89 A CA 1.815 53.819 52.037 -0.056 0.000 0.631 89 A CB -0.978 17.982 19.000 -0.066 0.000 0.822 89 A HN 0.372 nan 8.150 nan 0.000 0.447 90 L N -0.514 120.679 121.223 -0.051 0.000 1.994 90 L HA -0.202 4.138 4.340 0.000 0.000 0.208 90 L C 3.041 179.887 176.870 -0.040 0.000 1.071 90 L CA 1.752 56.565 54.840 -0.045 0.000 0.745 90 L CB -0.628 41.405 42.059 -0.042 0.000 0.892 90 L HN 0.599 nan 8.230 nan 0.000 0.431 91 S N -0.703 114.974 115.700 -0.038 0.000 2.359 91 S HA -0.264 4.206 4.470 0.000 0.000 0.223 91 S C 2.046 176.626 174.600 -0.034 0.000 1.039 91 S CA 1.449 59.630 58.200 -0.032 0.000 1.042 91 S CB -0.205 62.977 63.200 -0.030 0.000 0.915 91 S HN 0.377 nan 8.310 nan 0.000 0.439 92 Q N 0.475 120.252 119.800 -0.039 0.000 2.084 92 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 92 Q C 2.498 178.467 176.000 -0.051 0.000 0.978 92 Q CA 2.038 57.816 55.803 -0.042 0.000 0.844 92 Q CB -1.452 27.260 28.738 -0.044 0.000 0.898 92 Q HN 0.672 nan 8.270 nan 0.000 0.426 93 T N 1.006 115.526 114.554 -0.058 0.000 2.777 93 T HA -0.071 4.279 4.350 0.000 0.000 0.266 93 T C 2.131 176.783 174.700 -0.079 0.000 1.040 93 T CA 1.217 63.272 62.100 -0.074 0.000 1.141 93 T CB -0.198 68.625 68.868 -0.075 0.000 0.868 93 T HN 0.030 nan 8.240 nan 0.000 0.444 94 V N 2.428 122.309 119.914 -0.056 0.000 2.261 94 V HA -0.194 3.926 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 2.112 64.385 62.300 -0.044 0.000 1.015 94 V CB -1.085 30.727 31.823 -0.019 0.000 0.642 94 V HN 0.623 nan 8.190 nan 0.000 0.446 95 S N 1.081 116.760 115.700 -0.034 0.000 2.382 95 S HA -0.125 4.346 4.470 0.000 0.000 0.228 95 S C 2.117 176.695 174.600 -0.037 0.000 1.027 95 S CA 1.366 59.550 58.200 -0.026 0.000 0.991 95 S CB -1.123 62.064 63.200 -0.022 0.000 0.823 95 S HN 0.577 nan 8.310 nan 0.000 0.469 96 G N 1.848 110.614 108.800 -0.056 0.000 2.422 96 G HA2 -0.038 3.922 3.960 0.000 0.000 0.218 96 G HA3 -0.038 3.922 3.960 0.000 0.000 0.218 96 G C 1.421 176.263 174.900 -0.096 0.000 1.146 96 G CA 0.848 45.907 45.100 -0.068 0.000 0.769 96 G HN 0.502 nan 8.290 nan 0.000 0.547 97 L N 0.520 121.656 121.223 -0.145 0.000 2.072 97 L HA 0.088 4.428 4.340 0.000 0.000 0.205 97 L C 3.139 179.946 176.870 -0.107 0.000 1.079 97 L CA 0.939 55.619 54.840 -0.267 0.000 0.752 97 L CB -0.545 41.231 42.059 -0.473 0.000 0.906 97 L HN 0.306 nan 8.230 nan 0.000 0.436 98 G N -0.558 108.233 108.800 -0.014 0.000 2.422 98 G HA2 -0.231 3.730 3.960 0.000 0.000 0.218 98 G HA3 -0.231 3.730 3.960 0.000 0.000 0.218 98 G C 1.748 176.673 174.900 0.043 0.000 1.140 98 G CA 0.430 45.568 45.100 0.063 0.000 0.775 98 G HN 0.219 nan 8.290 nan 0.000 0.545 99 R N -0.302 120.203 120.500 0.007 0.000 2.051 99 R HA 0.198 4.538 4.340 0.000 0.000 0.225 99 R C 2.539 178.844 176.300 0.008 0.000 1.155 99 R CA 0.638 56.741 56.100 0.005 0.000 0.945 99 R CB -0.364 29.931 30.300 -0.010 0.000 0.840 99 R HN 0.324 nan 8.270 nan 0.000 0.432 100 L N 0.385 121.602 121.223 -0.009 0.000 2.093 100 L HA -0.111 4.229 4.340 0.000 0.000 0.208 100 L C 1.609 178.496 176.870 0.027 0.000 1.085 100 L CA 1.091 55.927 54.840 -0.005 0.000 0.755 100 L CB -0.003 42.037 42.059 -0.032 0.000 0.904 100 L HN 0.279 nan 8.230 nan 0.000 0.435 101 L N -1.722 119.536 121.223 0.059 0.000 3.086 101 L HA 0.203 4.543 4.340 0.000 0.000 0.274 101 L C 0.298 177.317 176.870 0.247 0.000 1.184 101 L CA -0.190 54.751 54.840 0.168 0.000 1.002 101 L CB 0.239 42.437 42.059 0.231 0.000 1.383 101 L HN 0.160 nan 8.230 nan 0.000 0.582 102 N N 0.440 119.243 118.700 0.170 0.000 2.725 102 N HA -0.281 4.459 4.740 0.000 0.000 0.251 102 N C -0.410 175.210 175.510 0.184 0.000 1.031 102 N CA 0.525 53.656 53.050 0.136 0.000 0.720 102 N CB -1.436 37.095 38.487 0.073 0.000 0.930 102 N HN 0.359 nan 8.380 nan 0.000 0.543 103 Y N -0.120 120.180 120.300 0.000 0.000 2.357 103 Y HA 0.124 4.674 4.550 0.000 0.000 0.340 103 Y C 1.543 177.445 175.900 0.003 0.000 1.260 103 Y CA -0.131 57.970 58.100 0.002 0.000 1.425 103 Y CB 0.712 39.172 38.460 0.001 0.000 1.326 103 Y HN 0.030 nan 8.280 nan 0.000 0.580 104 T N 4.747 119.347 114.554 0.075 0.000 2.814 104 T HA 0.280 4.630 4.350 0.000 0.000 0.297 104 T C -0.368 174.395 174.700 0.105 0.000 0.956 104 T CA -0.361 61.774 62.100 0.059 0.000 1.123 104 T CB -0.126 68.747 68.868 0.009 0.000 0.902 104 T HN 0.239 nan 8.240 nan 0.000 0.528 105 L N 3.171 124.442 121.223 0.081 0.000 2.347 105 L HA 0.778 5.118 4.340 0.000 0.000 0.268 105 L C 0.585 177.486 176.870 0.052 0.000 1.019 105 L CA -0.695 54.190 54.840 0.075 0.000 0.806 105 L CB 0.961 43.055 42.059 0.058 0.000 1.339 105 L HN 0.843 nan 8.230 nan 0.000 0.463 106 C N -3.092 116.235 119.300 0.045 0.000 3.235 106 C HA 0.735 5.195 4.460 0.000 0.000 0.351 106 C C -0.630 174.378 174.990 0.030 0.000 1.520 106 C CA -0.896 58.145 59.018 0.038 0.000 1.474 106 C CB 1.596 29.362 27.740 0.044 0.000 2.019 106 C HN 0.698 nan 8.230 nan 0.000 0.446 107 E N 0.940 121.157 120.200 0.029 0.000 2.313 107 E HA 0.286 4.636 4.350 0.000 0.000 0.272 107 E C -0.507 176.107 176.600 0.024 0.000 1.038 107 E CA -0.189 56.224 56.400 0.023 0.000 0.863 107 E CB 1.351 31.064 29.700 0.023 0.000 1.060 107 E HN 0.811 nan 8.360 nan 0.000 0.402 108 M N 1.938 121.542 119.600 0.008 0.000 2.233 108 M HA 0.135 4.615 4.480 0.000 0.000 0.350 108 M C -0.361 175.929 176.300 -0.016 0.000 1.176 108 M CA 0.190 55.487 55.300 -0.005 0.000 1.150 108 M CB 0.522 33.107 32.600 -0.025 0.000 1.530 108 M HN 0.544 nan 8.290 nan 0.000 0.459 109 T N 2.092 116.621 114.554 -0.042 0.000 2.901 109 T HA 0.774 5.124 4.350 0.000 0.000 0.293 109 T C -1.365 173.093 174.700 -0.403 0.000 1.084 109 T CA -1.147 60.903 62.100 -0.083 0.000 1.008 109 T CB 1.903 70.862 68.868 0.151 0.000 1.170 109 T HN 0.721 nan 8.240 nan 0.000 0.509 110 K N 0.329 120.492 120.400 -0.395 0.000 2.527 110 K HA 0.665 4.985 4.320 0.000 0.000 0.260 110 K C -1.595 174.882 176.600 -0.204 0.000 0.937 110 K CA -0.868 55.153 56.287 -0.444 0.000 0.826 110 K CB 2.154 34.532 32.500 -0.204 0.000 1.359 110 K HN 0.546 nan 8.250 nan 0.000 0.434 111 S N 1.898 117.534 115.700 -0.106 0.000 2.561 111 S HA 0.632 5.102 4.470 0.000 0.000 0.303 111 S C -0.599 174.033 174.600 0.055 0.000 1.110 111 S CA -0.809 57.439 58.200 0.080 0.000 1.034 111 S CB 0.679 64.019 63.200 0.233 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 0.773 5.113 4.340 0.000 0.000 0.262 112 L C -0.174 176.777 176.870 0.135 0.000 1.006 112 L CA -0.873 54.041 54.840 0.122 0.000 0.818 112 L CB 1.412 43.528 42.059 0.094 0.000 1.354 112 L HN 0.552 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.320 120.200 0.201 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.438 56.400 0.063 0.000 0.976 113 E CB 0.000 29.721 29.700 0.035 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440