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 2v6t_1_A DATA FIRST_RESID 5 DATA SEQUENCE ARLAANSARL LQLHKTVPQW HLTDGHLSIK RKFQFSDFNE AWGFMSRVAL DATA SEQUENCE YADKVDHHPN WYNVYNTVDV ELSTHDAAGL TEKDFALAKF MDDAAKNFE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.595 177.584 0.019 0.000 1.274 5 A CA 0.000 52.043 52.037 0.010 0.000 0.836 5 A CB 0.000 19.003 19.000 0.005 0.000 0.831 6 R N 0.999 121.512 120.500 0.022 0.000 2.280 6 R HA 0.664 5.004 4.340 0.001 0.000 0.326 6 R C -0.827 175.501 176.300 0.047 0.000 1.080 6 R CA -0.331 55.790 56.100 0.036 0.000 1.002 6 R CB -0.539 29.780 30.300 0.033 0.000 1.136 6 R HN 0.649 nan 8.270 nan 0.000 0.509 7 L N 2.204 123.462 121.223 0.057 0.000 3.605 7 L HA -0.229 4.111 4.340 0.001 0.000 0.434 7 L C 0.461 177.376 176.870 0.074 0.000 1.161 7 L CA 1.099 55.981 54.840 0.068 0.000 0.727 7 L CB -0.203 41.919 42.059 0.106 0.000 1.020 7 L HN 0.879 nan 8.230 nan 0.000 0.781 8 A N 3.660 126.515 122.820 0.060 0.000 2.312 8 A HA 0.784 5.104 4.320 0.001 0.000 0.328 8 A C 0.300 177.927 177.584 0.072 0.000 1.158 8 A CA -0.087 51.981 52.037 0.051 0.000 0.821 8 A CB 1.222 20.237 19.000 0.026 0.000 1.170 8 A HN 0.925 nan 8.150 nan 0.000 0.490 9 A N 1.597 124.446 122.820 0.048 0.000 2.507 9 A HA 0.299 4.619 4.320 0.001 0.000 0.235 9 A C 1.004 178.595 177.584 0.011 0.000 1.070 9 A CA 0.358 52.404 52.037 0.015 0.000 0.768 9 A CB -0.345 18.511 19.000 -0.240 0.000 1.011 9 A HN 1.140 nan 8.150 nan 0.000 0.502 10 N N -0.642 118.120 118.700 0.104 0.000 2.588 10 N HA -0.208 4.532 4.740 0.001 0.000 0.245 10 N C 0.591 176.142 175.510 0.069 0.000 1.211 10 N CA 1.319 54.438 53.050 0.114 0.000 0.760 10 N CB -1.030 37.469 38.487 0.020 0.000 1.160 10 N HN 1.004 nan 8.380 nan 0.000 0.569 11 S N -0.525 115.217 115.700 0.069 0.000 2.566 11 S HA 0.311 4.781 4.470 0.001 0.000 0.280 11 S C 1.652 176.260 174.600 0.014 0.000 1.343 11 S CA 0.286 58.505 58.200 0.032 0.000 1.036 11 S CB 1.411 64.631 63.200 0.033 0.000 0.866 11 S HN 0.319 nan 8.310 nan 0.000 0.526 12 A N 4.103 126.923 122.820 -0.001 0.000 1.877 12 A HA -0.092 4.229 4.320 0.001 0.000 0.216 12 A C 2.201 179.764 177.584 -0.034 0.000 1.186 12 A CA 1.925 53.954 52.037 -0.012 0.000 0.620 12 A CB -0.918 18.074 19.000 -0.013 0.000 0.822 12 A HN 0.925 nan 8.150 nan 0.000 0.443 13 R N -0.239 120.236 120.500 -0.042 0.000 2.070 13 R HA -0.087 4.253 4.340 0.001 0.000 0.233 13 R C 1.949 178.166 176.300 -0.138 0.000 1.137 13 R CA 1.551 57.607 56.100 -0.075 0.000 0.945 13 R CB -1.119 29.147 30.300 -0.057 0.000 0.845 13 R HN 0.372 nan 8.270 nan 0.000 0.430 14 L N 0.800 121.954 121.223 -0.115 0.000 1.957 14 L HA -0.217 4.123 4.340 0.001 0.000 0.228 14 L C 2.139 178.898 176.870 -0.185 0.000 1.086 14 L CA 2.104 56.845 54.840 -0.165 0.000 0.796 14 L CB -1.360 40.699 42.059 0.000 0.000 0.900 14 L HN 0.387 nan 8.230 nan 0.000 0.439 15 L N -0.336 120.849 121.223 -0.063 0.000 2.189 15 L HA -0.258 4.082 4.340 0.001 0.000 0.214 15 L C 2.754 179.599 176.870 -0.043 0.000 1.097 15 L CA 1.753 56.583 54.840 -0.017 0.000 0.764 15 L CB -0.592 41.477 42.059 0.017 0.000 0.900 15 L HN 0.562 nan 8.230 nan 0.000 0.436 16 Q N 0.246 119.989 119.800 -0.095 0.000 2.049 16 Q HA -0.190 4.151 4.340 0.001 0.000 0.198 16 Q C 2.352 178.261 176.000 -0.153 0.000 0.971 16 Q CA 1.422 57.169 55.803 -0.095 0.000 0.833 16 Q CB -0.097 28.591 28.738 -0.083 0.000 0.896 16 Q HN 0.519 nan 8.270 nan 0.000 0.434 17 L N 0.454 121.495 121.223 -0.303 0.000 2.012 17 L HA -0.231 4.109 4.340 0.001 0.000 0.210 17 L C 2.850 179.503 176.870 -0.363 0.000 1.073 17 L CA 1.666 56.218 54.840 -0.480 0.000 0.748 17 L CB -0.828 40.611 42.059 -1.032 0.000 0.891 17 L HN 0.450 nan 8.230 nan 0.000 0.431 18 H N 0.680 119.512 119.070 -0.397 0.000 2.545 18 H HA -0.156 4.401 4.556 0.001 0.000 0.282 18 H C 2.154 177.499 175.328 0.028 0.000 1.020 18 H CA 1.077 57.105 56.048 -0.033 0.000 1.243 18 H CB 0.299 30.089 29.762 0.045 0.000 1.377 18 H HN 0.322 nan 8.280 nan 0.000 0.581 19 K N 0.569 120.931 120.400 -0.063 0.000 2.057 19 K HA -0.104 4.217 4.320 0.001 0.000 0.207 19 K C 2.029 178.584 176.600 -0.075 0.000 1.049 19 K CA 1.770 58.019 56.287 -0.064 0.000 0.931 19 K CB -0.007 32.474 32.500 -0.031 0.000 0.714 19 K HN 0.346 nan 8.250 nan 0.000 0.440 20 T N -1.683 112.837 114.554 -0.057 0.000 3.118 20 T HA 0.009 4.359 4.350 0.001 0.000 0.260 20 T C 0.836 175.546 174.700 0.018 0.000 1.139 20 T CA 0.501 62.593 62.100 -0.014 0.000 1.085 20 T CB 0.044 68.913 68.868 0.001 0.000 0.934 20 T HN 0.049 nan 8.240 nan 0.000 0.518 21 V N -1.802 118.107 119.914 -0.008 0.000 2.575 21 V HA 0.471 4.591 4.120 0.001 0.000 0.281 21 V C -1.961 174.156 176.094 0.038 0.000 1.087 21 V CA -1.764 60.589 62.300 0.088 0.000 1.193 21 V CB 0.869 32.721 31.823 0.048 0.000 1.426 21 V HN -0.024 nan 8.190 nan 0.000 0.623 22 P HA -0.168 nan 4.420 nan 0.000 0.218 22 P C 1.289 178.617 177.300 0.047 0.000 1.148 22 P CA 1.359 64.389 63.100 -0.117 0.000 0.822 22 P CB 0.346 32.022 31.700 -0.040 0.000 0.784 23 Q N -1.673 118.198 119.800 0.117 0.000 2.515 23 Q HA -0.094 4.246 4.340 0.001 0.000 0.212 23 Q C 0.123 176.163 176.000 0.066 0.000 0.970 23 Q CA 0.685 56.521 55.803 0.054 0.000 0.941 23 Q CB -0.233 28.453 28.738 -0.086 0.000 0.998 23 Q HN 0.414 nan 8.270 nan 0.000 0.518 24 W N 0.892 122.259 121.300 0.111 0.000 2.417 24 W HA 0.240 4.900 4.660 0.000 0.000 0.317 24 W C 0.322 177.087 176.519 0.410 0.000 1.121 24 W CA -0.460 56.994 57.345 0.182 0.000 1.208 24 W CB 0.686 30.233 29.460 0.145 0.000 1.253 24 W HN 0.023 nan 8.180 nan 0.000 0.533 25 H N 3.092 122.327 119.070 0.275 0.000 2.487 25 H HA 0.351 4.908 4.556 0.001 0.000 0.333 25 H C -0.468 174.952 175.328 0.155 0.000 1.114 25 H CA -1.085 55.075 56.048 0.188 0.000 1.310 25 H CB 1.200 31.012 29.762 0.085 0.000 1.462 25 H HN 0.047 nan 8.280 nan 0.000 0.516 26 L N 2.646 123.943 121.223 0.123 0.000 2.290 26 L HA 0.114 4.454 4.340 0.001 0.000 0.284 26 L C 0.781 177.697 176.870 0.076 0.000 1.078 26 L CA -0.446 54.387 54.840 -0.011 0.000 0.815 26 L CB 0.875 42.719 42.059 -0.358 0.000 1.162 26 L HN 0.644 nan 8.230 nan 0.000 0.435 27 T N 2.617 117.235 114.554 0.106 0.000 2.867 27 T HA -0.049 4.301 4.350 0.001 0.000 0.290 27 T C -0.223 174.582 174.700 0.175 0.000 1.025 27 T CA 0.456 62.629 62.100 0.122 0.000 1.146 27 T CB -0.343 68.590 68.868 0.109 0.000 1.024 27 T HN 0.748 nan 8.240 nan 0.000 0.519 28 D N 2.057 122.551 120.400 0.157 0.000 3.133 28 D HA -0.069 4.571 4.640 0.001 0.000 0.239 28 D C 0.956 177.321 176.300 0.109 0.000 1.136 28 D CA 1.571 55.633 54.000 0.104 0.000 0.898 28 D CB -1.468 39.382 40.800 0.083 0.000 0.959 28 D HN 1.141 nan 8.370 nan 0.000 0.415 29 G N 1.534 110.392 108.800 0.096 0.000 2.356 29 G HA2 -0.417 3.543 3.960 0.001 0.000 0.296 29 G HA3 -0.417 3.543 3.960 0.001 0.000 0.296 29 G C 0.467 175.435 174.900 0.113 0.000 1.022 29 G CA 0.759 45.883 45.100 0.041 0.000 0.961 29 G HN 1.071 nan 8.290 nan 0.000 0.510 30 H N -2.562 116.526 119.070 0.030 0.000 2.529 30 H HA -0.183 4.374 4.556 0.001 0.000 0.319 30 H C 1.788 177.147 175.328 0.051 0.000 1.072 30 H CA 0.504 56.576 56.048 0.040 0.000 1.126 30 H CB -0.797 28.986 29.762 0.035 0.000 1.474 30 H HN 0.519 nan 8.280 nan 0.000 0.406 31 L N -0.236 121.082 121.223 0.159 0.000 2.418 31 L HA 0.029 4.370 4.340 0.001 0.000 0.218 31 L C 1.188 178.108 176.870 0.084 0.000 1.125 31 L CA 0.908 55.812 54.840 0.107 0.000 0.835 31 L CB 0.252 42.361 42.059 0.084 0.000 0.953 31 L HN 0.413 nan 8.230 nan 0.000 0.454 32 S N -0.531 115.216 115.700 0.078 0.000 2.636 32 S HA 0.532 5.002 4.470 0.001 0.000 0.268 32 S C -0.954 173.674 174.600 0.048 0.000 1.159 32 S CA -1.006 57.221 58.200 0.045 0.000 0.815 32 S CB 1.404 64.644 63.200 0.066 0.000 1.130 32 S HN 0.104 nan 8.310 nan 0.000 0.471 33 I N -0.820 119.774 120.570 0.039 0.000 2.465 33 I HA 0.701 4.871 4.170 0.001 0.000 0.291 33 I C -0.751 175.594 176.117 0.379 0.000 1.014 33 I CA -0.906 60.495 61.300 0.168 0.000 1.093 33 I CB 1.773 39.798 38.000 0.042 0.000 1.267 33 I HN 0.558 nan 8.210 nan 0.000 0.431 34 K N 4.826 125.453 120.400 0.378 0.000 2.166 34 K HA 0.786 5.106 4.320 0.001 0.000 0.245 34 K C -0.750 175.866 176.600 0.026 0.000 0.967 34 K CA -1.008 55.441 56.287 0.270 0.000 0.863 34 K CB 2.557 35.115 32.500 0.096 0.000 1.107 34 K HN 0.672 nan 8.250 nan 0.000 0.436 35 R N 0.936 121.192 120.500 -0.406 0.000 2.664 35 R HA 0.227 4.568 4.340 0.001 0.000 0.266 35 R C -1.961 173.963 176.300 -0.627 0.000 1.046 35 R CA -0.812 54.741 56.100 -0.913 0.000 0.885 35 R CB 1.629 30.684 30.300 -2.076 0.000 1.254 35 R HN 0.552 nan 8.270 nan 0.000 0.465 36 K N 3.720 123.735 120.400 -0.642 0.000 2.483 36 K HA 0.341 4.661 4.320 0.001 0.000 0.256 36 K C -1.603 174.734 176.600 -0.439 0.000 0.961 36 K CA -0.480 55.604 56.287 -0.338 0.000 0.873 36 K CB 0.737 33.103 32.500 -0.224 0.000 1.107 36 K HN 0.308 nan 8.250 nan 0.000 0.432 37 F N 2.244 122.031 119.950 -0.272 0.000 2.385 37 F HA 0.292 4.819 4.527 0.001 0.000 0.336 37 F C 0.389 175.843 175.800 -0.577 0.000 1.100 37 F CA -0.175 57.519 58.000 -0.511 0.000 1.116 37 F CB 1.662 40.327 39.000 -0.558 0.000 1.166 37 F HN 0.475 nan 8.300 nan 0.000 0.511 38 Q N 2.954 122.376 119.800 -0.631 0.000 2.304 38 Q HA 0.566 4.906 4.340 0.001 0.000 0.270 38 Q C -1.916 173.698 176.000 -0.644 0.000 1.035 38 Q CA -0.319 55.206 55.803 -0.463 0.000 0.781 38 Q CB 1.262 29.846 28.738 -0.256 0.000 1.261 38 Q HN 0.555 nan 8.270 nan 0.000 0.444 39 F N 0.388 120.246 119.950 -0.153 0.000 2.639 39 F HA 0.446 4.973 4.527 0.001 0.000 0.339 39 F C 1.404 177.126 175.800 -0.130 0.000 1.071 39 F CA -0.576 57.300 58.000 -0.206 0.000 0.994 39 F CB 1.585 40.345 39.000 -0.399 0.000 1.341 39 F HN 0.661 nan 8.300 nan 0.000 0.498 40 S N -0.363 115.402 115.700 0.110 0.000 2.338 40 S HA -0.106 4.365 4.470 0.001 0.000 0.218 40 S C 0.211 174.838 174.600 0.044 0.000 1.032 40 S CA 1.859 60.104 58.200 0.076 0.000 0.999 40 S CB -0.539 62.715 63.200 0.091 0.000 0.905 40 S HN 0.743 nan 8.310 nan 0.000 0.439 41 D N -1.540 118.833 120.400 -0.046 0.000 2.758 41 D HA 0.244 4.885 4.640 0.001 0.000 0.262 41 D C 0.495 176.515 176.300 -0.467 0.000 1.113 41 D CA -0.773 53.089 54.000 -0.230 0.000 1.114 41 D CB -0.653 40.125 40.800 -0.037 0.000 1.363 41 D HN 0.161 nan 8.370 nan 0.000 0.617 42 F N 0.375 119.762 119.950 -0.937 0.000 2.234 42 F HA -0.077 4.450 4.527 0.000 0.000 0.299 42 F C 1.763 177.399 175.800 -0.272 0.000 1.087 42 F CA 1.487 59.137 58.000 -0.583 0.000 1.340 42 F CB -0.213 38.507 39.000 -0.467 0.000 1.031 42 F HN 0.365 nan 8.300 nan 0.000 0.500 43 N N 0.764 119.342 118.700 -0.204 0.000 2.069 43 N HA -0.236 4.505 4.740 0.001 0.000 0.191 43 N C 1.812 177.144 175.510 -0.297 0.000 1.031 43 N CA 1.927 54.852 53.050 -0.207 0.000 0.852 43 N CB -0.243 38.219 38.487 -0.042 0.000 1.018 43 N HN 0.517 nan 8.380 nan 0.000 0.423 44 E N 0.256 120.257 120.200 -0.333 0.000 2.031 44 E HA -0.113 4.237 4.350 0.001 0.000 0.193 44 E C 2.067 178.024 176.600 -1.073 0.000 0.994 44 E CA 1.086 57.117 56.400 -0.614 0.000 0.800 44 E CB -0.189 29.187 29.700 -0.540 0.000 0.752 44 E HN 0.453 nan 8.360 nan 0.000 0.447 45 A N 1.554 123.828 122.820 -0.910 0.000 1.927 45 A HA -0.236 4.084 4.320 0.001 0.000 0.220 45 A C 1.953 179.149 177.584 -0.646 0.000 1.185 45 A CA 1.475 52.979 52.037 -0.889 0.000 0.639 45 A CB -1.127 17.694 19.000 -0.298 0.000 0.820 45 A HN 0.601 nan 8.150 nan 0.000 0.451 46 W N 0.411 121.184 121.300 -0.878 0.000 2.379 46 W HA -0.129 4.531 4.660 0.000 0.000 0.307 46 W C 2.252 178.516 176.519 -0.425 0.000 1.200 46 W CA 1.540 58.457 57.345 -0.713 0.000 1.297 46 W CB -0.622 28.298 29.460 -0.900 0.000 1.140 46 W HN 0.408 nan 8.180 nan 0.000 0.507 47 G N 0.843 109.477 108.800 -0.277 0.000 2.556 47 G HA2 -0.408 3.552 3.960 0.001 0.000 0.220 47 G HA3 -0.408 3.552 3.960 0.001 0.000 0.220 47 G C 1.280 176.073 174.900 -0.180 0.000 1.156 47 G CA 1.284 46.293 45.100 -0.153 0.000 0.766 47 G HN 0.310 nan 8.290 nan 0.000 0.583 48 F N 1.306 120.911 119.950 -0.576 0.000 2.010 48 F HA -0.104 4.423 4.527 0.001 0.000 0.296 48 F C 2.944 178.529 175.800 -0.358 0.000 1.146 48 F CA 2.153 59.852 58.000 -0.502 0.000 1.181 48 F CB -0.583 37.815 39.000 -1.003 0.000 0.965 48 F HN 0.112 nan 8.300 nan 0.000 0.480 49 M N -0.309 118.966 119.600 -0.541 0.000 2.108 49 M HA -0.304 4.177 4.480 0.001 0.000 0.257 49 M C 2.323 178.301 176.300 -0.538 0.000 1.071 49 M CA 2.101 57.016 55.300 -0.643 0.000 1.093 49 M CB -0.849 31.171 32.600 -0.967 0.000 1.345 49 M HN 0.166 nan 8.290 nan 0.000 0.403 50 S N -0.223 115.043 115.700 -0.725 0.000 2.370 50 S HA -0.131 4.339 4.470 0.001 0.000 0.226 50 S C 1.866 176.337 174.600 -0.215 0.000 1.033 50 S CA 1.243 59.128 58.200 -0.525 0.000 1.011 50 S CB -0.233 62.683 63.200 -0.474 0.000 0.852 50 S HN 0.426 nan 8.310 nan 0.000 0.457 51 R N 0.150 120.556 120.500 -0.156 0.000 2.062 51 R HA 0.008 4.349 4.340 0.001 0.000 0.229 51 R C 2.268 178.662 176.300 0.156 0.000 1.128 51 R CA 1.151 57.272 56.100 0.036 0.000 0.960 51 R CB -0.659 29.676 30.300 0.058 0.000 0.855 51 R HN 0.259 nan 8.270 nan 0.000 0.432 52 V N 1.500 121.422 119.914 0.014 0.000 2.324 52 V HA -0.305 3.816 4.120 0.001 0.000 0.250 52 V C 2.523 178.633 176.094 0.027 0.000 1.060 52 V CA 2.033 64.358 62.300 0.041 0.000 1.042 52 V CB -0.836 30.861 31.823 -0.210 0.000 0.650 52 V HN 0.412 nan 8.190 nan 0.000 0.450 53 A N -0.130 122.725 122.820 0.059 0.000 1.859 53 A HA -0.250 4.071 4.320 0.001 0.000 0.217 53 A C 2.225 179.818 177.584 0.015 0.000 1.198 53 A CA 2.294 54.369 52.037 0.065 0.000 0.629 53 A CB -0.752 18.272 19.000 0.040 0.000 0.830 53 A HN 0.490 nan 8.150 nan 0.000 0.446 54 L N -2.192 119.033 121.223 0.003 0.000 2.081 54 L HA -0.260 4.081 4.340 0.001 0.000 0.212 54 L C 2.599 179.422 176.870 -0.078 0.000 1.080 54 L CA 2.166 56.995 54.840 -0.019 0.000 0.754 54 L CB -0.556 41.505 42.059 0.003 0.000 0.893 54 L HN 0.681 nan 8.230 nan 0.000 0.433 55 Y N -0.096 120.032 120.300 -0.288 0.000 2.184 55 Y HA -0.182 4.369 4.550 0.001 0.000 0.290 55 Y C 2.467 178.143 175.900 -0.373 0.000 1.129 55 Y CA 1.219 59.033 58.100 -0.476 0.000 1.144 55 Y CB -0.220 37.635 38.460 -1.009 0.000 0.995 55 Y HN 0.086 nan 8.280 nan 0.000 0.513 56 A N 0.431 123.230 122.820 -0.035 0.000 1.859 56 A HA -0.307 4.013 4.320 0.001 0.000 0.217 56 A C 1.920 179.248 177.584 -0.426 0.000 1.198 56 A CA 2.412 54.307 52.037 -0.237 0.000 0.629 56 A CB -1.289 17.557 19.000 -0.257 0.000 0.830 56 A HN 0.571 nan 8.150 nan 0.000 0.446 57 D N -1.017 119.254 120.400 -0.216 0.000 2.218 57 D HA -0.135 4.506 4.640 0.001 0.000 0.204 57 D C 1.924 178.130 176.300 -0.156 0.000 0.976 57 D CA 1.310 55.259 54.000 -0.084 0.000 0.853 57 D CB -0.081 40.742 40.800 0.038 0.000 0.939 57 D HN 0.539 nan 8.370 nan 0.000 0.481 58 K N 0.109 120.359 120.400 -0.249 0.000 2.025 58 K HA -0.094 4.227 4.320 0.001 0.000 0.207 58 K C 1.575 177.988 176.600 -0.312 0.000 1.049 58 K CA 1.424 57.547 56.287 -0.273 0.000 0.933 58 K CB 0.073 32.375 32.500 -0.329 0.000 0.714 58 K HN 0.180 nan 8.250 nan 0.000 0.438 59 V N -1.411 118.233 119.914 -0.449 0.000 3.514 59 V HA 0.137 4.257 4.120 0.001 0.000 0.301 59 V C -0.357 175.604 176.094 -0.222 0.000 1.346 59 V CA 0.622 62.696 62.300 -0.378 0.000 1.156 59 V CB -0.570 30.924 31.823 -0.548 0.000 1.029 59 V HN 0.356 nan 8.190 nan 0.000 0.428 60 D N 0.557 120.829 120.400 -0.212 0.000 2.792 60 D HA -0.275 4.365 4.640 0.001 0.000 0.231 60 D C -0.033 176.197 176.300 -0.118 0.000 1.160 60 D CA 1.613 55.542 54.000 -0.118 0.000 0.697 60 D CB -1.448 39.347 40.800 -0.009 0.000 1.070 60 D HN 0.983 nan 8.370 nan 0.000 0.426 61 H N -0.883 117.938 119.070 -0.416 0.000 2.658 61 H HA 0.494 5.050 4.556 0.001 0.000 0.337 61 H C -0.841 174.204 175.328 -0.472 0.000 1.009 61 H CA -0.716 55.162 56.048 -0.284 0.000 1.231 61 H CB 0.700 30.370 29.762 -0.153 0.000 1.508 61 H HN 0.111 nan 8.280 nan 0.000 0.517 62 H N 4.520 123.362 119.070 -0.380 0.000 2.529 62 H HA 0.358 4.915 4.556 0.001 0.000 0.348 62 H C -2.143 172.968 175.328 -0.362 0.000 1.152 62 H CA -1.888 53.978 56.048 -0.303 0.000 1.202 62 H CB 1.131 30.761 29.762 -0.220 0.000 1.562 62 H HN 0.541 nan 8.280 nan 0.000 0.515 63 P HA 0.190 nan 4.420 nan 0.000 0.278 63 P C -0.774 176.352 177.300 -0.290 0.000 1.266 63 P CA -0.760 62.091 63.100 -0.415 0.000 0.807 63 P CB 1.029 32.223 31.700 -0.843 0.000 1.094 64 N N 0.933 119.585 118.700 -0.079 0.000 2.501 64 N HA 0.335 5.076 4.740 0.001 0.000 0.245 64 N C -0.905 174.781 175.510 0.292 0.000 0.974 64 N CA -0.281 52.832 53.050 0.105 0.000 0.941 64 N CB 0.207 38.764 38.487 0.116 0.000 1.122 64 N HN 0.408 nan 8.380 nan 0.000 0.507 65 W N 1.743 123.147 121.300 0.174 0.000 3.031 65 W HA 0.556 5.216 4.660 0.000 0.000 0.337 65 W C -1.599 175.078 176.519 0.263 0.000 1.187 65 W CA -1.672 55.805 57.345 0.220 0.000 1.166 65 W CB -0.153 29.428 29.460 0.201 0.000 1.437 65 W HN 0.355 nan 8.180 nan 0.000 0.551 66 Y N 3.006 123.497 120.300 0.318 0.000 2.373 66 Y HA 0.336 4.886 4.550 0.000 0.000 0.327 66 Y C -0.720 175.253 175.900 0.122 0.000 1.036 66 Y CA -1.052 57.149 58.100 0.168 0.000 1.265 66 Y CB 0.794 39.346 38.460 0.153 0.000 1.108 66 Y HN 0.629 nan 8.280 nan 0.000 0.471 67 N N 5.343 123.870 118.700 -0.288 0.000 2.438 67 N HA 0.535 5.275 4.740 0.001 0.000 0.282 67 N C -1.803 173.479 175.510 -0.379 0.000 1.037 67 N CA -0.185 52.720 53.050 -0.242 0.000 0.942 67 N CB 1.364 39.776 38.487 -0.125 0.000 1.136 67 N HN 0.403 nan 8.380 nan 0.000 0.481 68 V N 5.200 124.979 119.914 -0.224 0.000 2.525 68 V HA 0.225 4.345 4.120 0.001 0.000 0.299 68 V C 0.177 176.331 176.094 0.101 0.000 1.034 68 V CA -0.600 61.633 62.300 -0.111 0.000 0.863 68 V CB 0.657 32.419 31.823 -0.102 0.000 0.999 68 V HN 0.901 nan 8.190 nan 0.000 0.423 69 Y N 4.873 125.164 120.300 -0.014 0.000 2.746 69 Y HA -0.475 4.076 4.550 0.000 0.000 0.475 69 Y C 1.935 177.973 175.900 0.231 0.000 1.088 69 Y CA 2.767 60.913 58.100 0.076 0.000 2.897 69 Y CB -0.607 37.862 38.460 0.015 0.000 1.110 69 Y HN 0.831 nan 8.280 nan 0.000 0.609 70 N N 0.036 118.722 118.700 -0.024 0.000 2.299 70 N HA 0.080 4.821 4.740 0.001 0.000 0.187 70 N C 0.166 175.742 175.510 0.110 0.000 1.099 70 N CA 0.929 53.932 53.050 -0.078 0.000 0.867 70 N CB -0.005 38.448 38.487 -0.057 0.000 0.974 70 N HN 0.432 nan 8.380 nan 0.000 0.477 71 T N 1.219 115.844 114.554 0.118 0.000 2.856 71 T HA 0.418 4.768 4.350 0.001 0.000 0.292 71 T C -0.665 174.120 174.700 0.142 0.000 0.980 71 T CA -0.226 61.938 62.100 0.107 0.000 1.091 71 T CB 1.370 70.295 68.868 0.095 0.000 0.936 71 T HN -0.072 nan 8.240 nan 0.000 0.503 72 V N 4.190 124.231 119.914 0.210 0.000 2.482 72 V HA 0.367 4.488 4.120 0.001 0.000 0.295 72 V C -0.642 175.671 176.094 0.365 0.000 1.026 72 V CA -0.990 61.479 62.300 0.282 0.000 0.856 72 V CB 1.892 33.966 31.823 0.418 0.000 1.001 72 V HN 0.809 nan 8.190 nan 0.000 0.424 73 D N 3.438 124.051 120.400 0.355 0.000 2.392 73 D HA 0.611 5.252 4.640 0.001 0.000 0.228 73 D C -0.668 175.865 176.300 0.388 0.000 1.074 73 D CA 0.015 54.207 54.000 0.320 0.000 0.838 73 D CB 1.647 42.649 40.800 0.336 0.000 1.067 73 D HN 0.335 nan 8.370 nan 0.000 0.511 74 V N 3.197 123.323 119.914 0.353 0.000 2.581 74 V HA 0.560 4.680 4.120 0.001 0.000 0.303 74 V C -0.169 176.128 176.094 0.338 0.000 1.041 74 V CA -0.916 61.639 62.300 0.424 0.000 0.907 74 V CB 1.750 33.921 31.823 0.580 0.000 0.994 74 V HN 0.549 nan 8.190 nan 0.000 0.442 75 E N 4.125 124.509 120.200 0.307 0.000 2.246 75 E HA 0.688 5.038 4.350 0.001 0.000 0.266 75 E C -1.973 174.738 176.600 0.185 0.000 0.880 75 E CA -0.617 55.936 56.400 0.255 0.000 0.762 75 E CB 1.867 31.669 29.700 0.171 0.000 1.180 75 E HN 0.650 nan 8.360 nan 0.000 0.416 76 L N 3.577 124.890 121.223 0.150 0.000 2.365 76 L HA 0.698 5.039 4.340 0.001 0.000 0.273 76 L C -0.986 175.886 176.870 0.004 0.000 1.000 76 L CA -0.650 54.210 54.840 0.034 0.000 0.819 76 L CB 2.004 44.011 42.059 -0.087 0.000 1.284 76 L HN 0.839 nan 8.230 nan 0.000 0.418 77 S N -0.393 115.328 115.700 0.036 0.000 2.565 77 S HA 0.323 4.794 4.470 0.001 0.000 0.274 77 S C -0.821 173.848 174.600 0.115 0.000 1.144 77 S CA -0.966 57.270 58.200 0.061 0.000 0.849 77 S CB 1.452 64.686 63.200 0.057 0.000 1.103 77 S HN 0.429 nan 8.310 nan 0.000 0.455 78 T N 2.583 117.232 114.554 0.158 0.000 2.751 78 T HA 0.163 4.513 4.350 0.001 0.000 0.290 78 T C 1.319 176.092 174.700 0.122 0.000 0.919 78 T CA -0.166 62.058 62.100 0.207 0.000 1.136 78 T CB -0.101 68.878 68.868 0.184 0.000 0.875 78 T HN 0.809 nan 8.240 nan 0.000 0.532 79 H N 3.568 122.654 119.070 0.026 0.000 2.290 79 H HA -0.132 4.424 4.556 0.001 0.000 0.298 79 H C 0.767 176.110 175.328 0.025 0.000 1.087 79 H CA 1.857 57.913 56.048 0.013 0.000 1.291 79 H CB 0.186 29.941 29.762 -0.012 0.000 1.369 79 H HN 0.480 nan 8.280 nan 0.000 0.492 80 D N 0.408 120.663 120.400 -0.241 0.000 2.350 80 D HA -0.003 4.637 4.640 0.001 0.000 0.216 80 D C 1.248 177.470 176.300 -0.130 0.000 0.968 80 D CA 0.985 54.837 54.000 -0.248 0.000 0.894 80 D CB -0.010 40.751 40.800 -0.065 0.000 0.909 80 D HN 0.494 nan 8.370 nan 0.000 0.520 81 A N -0.363 122.419 122.820 -0.063 0.000 2.571 81 A HA 0.588 4.909 4.320 0.001 0.000 0.274 81 A C 0.939 178.513 177.584 -0.017 0.000 1.196 81 A CA 0.432 52.452 52.037 -0.028 0.000 0.957 81 A CB 0.110 19.115 19.000 0.008 0.000 1.150 81 A HN 0.075 nan 8.150 nan 0.000 0.539 82 A N -1.091 121.709 122.820 -0.034 0.000 2.415 82 A HA 0.253 4.573 4.320 0.001 0.000 0.292 82 A C 1.344 178.946 177.584 0.031 0.000 1.452 82 A CA 1.535 53.572 52.037 -0.000 0.000 0.750 82 A CB -1.508 17.485 19.000 -0.012 0.000 1.099 82 A HN 2.521 nan 8.150 nan 0.000 0.391 83 G N -1.834 106.995 108.800 0.049 0.000 2.345 83 G HA2 0.487 4.447 3.960 0.001 0.000 0.285 83 G HA3 0.487 4.447 3.960 0.001 0.000 0.285 83 G C -0.696 174.247 174.900 0.073 0.000 1.297 83 G CA -0.557 44.582 45.100 0.064 0.000 0.875 83 G HN 0.993 nan 8.290 nan 0.000 0.506 84 L N 1.368 122.644 121.223 0.089 0.000 2.397 84 L HA 0.582 4.922 4.340 0.001 0.000 0.271 84 L C 1.220 178.163 176.870 0.122 0.000 1.148 84 L CA 0.155 55.055 54.840 0.100 0.000 0.825 84 L CB 1.280 43.440 42.059 0.168 0.000 1.117 84 L HN 0.956 nan 8.230 nan 0.000 0.456 85 T N -2.545 112.073 114.554 0.107 0.000 2.831 85 T HA 0.301 4.652 4.350 0.001 0.000 0.287 85 T C 0.739 175.522 174.700 0.138 0.000 1.070 85 T CA -0.911 61.247 62.100 0.098 0.000 1.010 85 T CB 1.406 70.295 68.868 0.035 0.000 1.264 85 T HN 0.534 nan 8.240 nan 0.000 0.532 86 E N 0.783 121.035 120.200 0.086 0.000 2.048 86 E HA -0.220 4.131 4.350 0.001 0.000 0.202 86 E C 1.962 178.581 176.600 0.031 0.000 1.021 86 E CA 1.366 57.818 56.400 0.088 0.000 0.825 86 E CB -0.303 29.402 29.700 0.009 0.000 0.756 86 E HN 0.563 nan 8.360 nan 0.000 0.454 87 K N 0.960 121.272 120.400 -0.146 0.000 2.071 87 K HA -0.231 4.089 4.320 0.001 0.000 0.217 87 K C 1.700 178.026 176.600 -0.457 0.000 1.054 87 K CA 1.722 57.759 56.287 -0.417 0.000 0.937 87 K CB -0.616 31.405 32.500 -0.797 0.000 0.719 87 K HN 0.289 nan 8.250 nan 0.000 0.454 88 D N -0.156 120.020 120.400 -0.374 0.000 2.158 88 D HA -0.152 4.488 4.640 0.001 0.000 0.197 88 D C 2.048 178.068 176.300 -0.468 0.000 0.995 88 D CA 1.232 55.025 54.000 -0.344 0.000 0.846 88 D CB -0.270 40.320 40.800 -0.350 0.000 0.941 88 D HN 0.208 nan 8.370 nan 0.000 0.456 89 F N 1.524 121.361 119.950 -0.188 0.000 2.163 89 F HA 0.006 4.534 4.527 0.001 0.000 0.297 89 F C 2.667 178.375 175.800 -0.153 0.000 1.094 89 F CA 0.621 58.506 58.000 -0.191 0.000 1.290 89 F CB -0.714 38.209 39.000 -0.128 0.000 1.017 89 F HN -0.114 nan 8.300 nan 0.000 0.483 90 A N 0.371 123.221 122.820 0.052 0.000 1.917 90 A HA -0.214 4.107 4.320 0.001 0.000 0.219 90 A C 2.149 179.732 177.584 -0.001 0.000 1.182 90 A CA 1.731 53.799 52.037 0.051 0.000 0.633 90 A CB -1.120 17.930 19.000 0.082 0.000 0.819 90 A HN 0.317 nan 8.150 nan 0.000 0.448 91 L N -0.187 121.002 121.223 -0.057 0.000 1.970 91 L HA -0.133 4.207 4.340 0.001 0.000 0.212 91 L C 2.820 179.604 176.870 -0.144 0.000 1.071 91 L CA 2.428 57.190 54.840 -0.130 0.000 0.751 91 L CB -1.377 40.649 42.059 -0.056 0.000 0.889 91 L HN 0.397 nan 8.230 nan 0.000 0.432 92 A N -0.892 121.744 122.820 -0.307 0.000 1.948 92 A HA -0.306 4.014 4.320 0.001 0.000 0.220 92 A C 2.353 179.936 177.584 -0.002 0.000 1.177 92 A CA 2.247 54.014 52.037 -0.449 0.000 0.636 92 A CB -0.590 17.642 19.000 -1.280 0.000 0.815 92 A HN 0.471 nan 8.150 nan 0.000 0.449 93 K N -0.926 119.465 120.400 -0.015 0.000 2.007 93 K HA -0.062 4.258 4.320 0.001 0.000 0.206 93 K C 1.624 178.281 176.600 0.096 0.000 1.047 93 K CA 1.559 57.892 56.287 0.077 0.000 0.937 93 K CB -0.699 31.841 32.500 0.066 0.000 0.718 93 K HN 0.315 nan 8.250 nan 0.000 0.438 94 F N 1.252 121.113 119.950 -0.149 0.000 2.065 94 F HA -0.231 4.296 4.527 0.001 0.000 0.298 94 F C 1.911 177.656 175.800 -0.092 0.000 1.112 94 F CA 2.113 59.964 58.000 -0.248 0.000 1.212 94 F CB -0.304 38.240 39.000 -0.760 0.000 0.975 94 F HN 0.020 nan 8.300 nan 0.000 0.476 95 M N -0.177 119.435 119.600 0.020 0.000 2.082 95 M HA -0.282 4.198 4.480 0.001 0.000 0.258 95 M C 1.823 178.323 176.300 0.333 0.000 1.069 95 M CA 2.135 57.515 55.300 0.134 0.000 1.102 95 M CB -0.872 31.958 32.600 0.384 0.000 1.336 95 M HN 0.059 nan 8.290 nan 0.000 0.404 96 D N 0.593 121.255 120.400 0.436 0.000 2.149 96 D HA -0.146 4.494 4.640 0.001 0.000 0.198 96 D C 1.626 178.061 176.300 0.225 0.000 0.990 96 D CA 1.243 55.506 54.000 0.439 0.000 0.839 96 D CB -0.376 40.653 40.800 0.381 0.000 0.948 96 D HN 0.318 nan 8.370 nan 0.000 0.460 97 D N -0.023 120.413 120.400 0.059 0.000 2.103 97 D HA -0.032 4.608 4.640 0.001 0.000 0.199 97 D C 2.030 178.294 176.300 -0.059 0.000 0.978 97 D CA 1.256 55.237 54.000 -0.033 0.000 0.829 97 D CB -0.414 40.313 40.800 -0.121 0.000 0.981 97 D HN 0.125 nan 8.370 nan 0.000 0.464 98 A N 0.904 123.611 122.820 -0.189 0.000 1.978 98 A HA -0.078 4.242 4.320 0.001 0.000 0.220 98 A C 2.215 179.999 177.584 0.334 0.000 1.170 98 A CA 2.214 54.209 52.037 -0.070 0.000 0.636 98 A CB -0.533 18.303 19.000 -0.273 0.000 0.810 98 A HN 0.246 nan 8.150 nan 0.000 0.448 99 A N -1.013 122.065 122.820 0.429 0.000 2.072 99 A HA 0.063 4.384 4.320 0.001 0.000 0.216 99 A C 2.001 179.802 177.584 0.360 0.000 1.156 99 A CA 1.434 53.727 52.037 0.427 0.000 0.701 99 A CB -0.270 18.848 19.000 0.197 0.000 0.816 99 A HN 0.503 nan 8.150 nan 0.000 0.458 100 K N 0.277 120.804 120.400 0.210 0.000 2.057 100 K HA -0.164 4.157 4.320 0.001 0.000 0.207 100 K C 1.434 178.067 176.600 0.056 0.000 1.049 100 K CA 1.420 57.776 56.287 0.116 0.000 0.931 100 K CB -0.162 32.380 32.500 0.070 0.000 0.714 100 K HN 0.386 nan 8.250 nan 0.000 0.440 101 N N 0.191 118.869 118.700 -0.035 0.000 2.314 101 N HA -0.210 4.531 4.740 0.001 0.000 0.191 101 N C 1.149 176.439 175.510 -0.367 0.000 1.007 101 N CA 1.352 54.256 53.050 -0.244 0.000 0.883 101 N CB -0.279 37.941 38.487 -0.445 0.000 0.969 101 N HN 0.222 nan 8.380 nan 0.000 0.441 102 F N 0.556 120.549 119.950 0.071 0.000 2.754 102 F HA 0.174 4.701 4.527 0.001 0.000 0.297 102 F C 1.196 177.029 175.800 0.055 0.000 1.122 102 F CA -0.114 57.938 58.000 0.087 0.000 1.400 102 F CB 0.103 39.228 39.000 0.209 0.000 1.117 102 F HN -0.092 nan 8.300 nan 0.000 0.587 103 E N 0.000 120.282 120.200 0.137 0.000 2.725 103 E HA 0.000 4.350 4.350 0.001 0.000 0.291 103 E CA 0.000 56.442 56.400 0.070 0.000 0.976 103 E CB 0.000 29.726 29.700 0.043 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440