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 1vs5_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.329 176.300 0.049 0.000 0.893 2 R CA 0.000 56.133 56.100 0.056 0.000 0.921 2 R CB 0.000 30.326 30.300 0.043 0.000 0.687 3 S N 0.007 115.741 115.700 0.057 0.000 2.862 3 S HA 0.320 4.790 4.470 0.000 0.000 0.148 3 S C -0.299 174.334 174.600 0.055 0.000 0.829 3 S CA -0.704 57.525 58.200 0.047 0.000 0.991 3 S CB 0.005 63.230 63.200 0.041 0.000 1.607 3 S HN 0.309 nan 8.310 nan 0.000 0.474 4 L N 0.292 121.548 121.223 0.055 0.000 4.462 4 L HA 0.258 4.598 4.340 0.000 0.000 0.441 4 L C 0.932 177.833 176.870 0.051 0.000 1.051 4 L CA -0.317 54.560 54.840 0.062 0.000 1.640 4 L CB 0.054 42.172 42.059 0.099 0.000 1.727 4 L HN 0.471 nan 8.230 nan 0.000 0.627 5 K N 0.689 121.114 120.400 0.042 0.000 9.541 5 K HA -0.252 4.068 4.320 0.000 0.000 0.451 5 K C -0.085 176.537 176.600 0.038 0.000 0.496 5 K CA 2.085 58.392 56.287 0.033 0.000 1.598 5 K CB -0.915 31.600 32.500 0.026 0.000 0.800 5 K HN -0.084 nan 8.250 nan 0.000 1.128 6 K N 1.044 121.468 120.400 0.039 0.000 2.473 6 K HA 0.538 4.858 4.320 0.000 0.000 0.246 6 K C -0.147 176.486 176.600 0.056 0.000 1.011 6 K CA 0.394 56.705 56.287 0.041 0.000 0.984 6 K CB 1.083 33.602 32.500 0.031 0.000 1.250 6 K HN 0.778 nan 8.250 nan 0.000 0.454 7 G N 3.625 112.468 108.800 0.073 0.000 2.587 7 G HA2 -0.077 3.883 3.960 0.000 0.000 0.216 7 G HA3 -0.077 3.883 3.960 0.000 0.000 0.216 7 G C -2.698 172.286 174.900 0.139 0.000 1.124 7 G CA -1.009 44.151 45.100 0.100 0.000 0.858 7 G HN 0.248 nan 8.290 nan 0.000 0.523 8 P HA 0.169 nan 4.420 nan 0.000 0.254 8 P C 0.411 177.823 177.300 0.187 0.000 1.467 8 P CA -0.039 63.156 63.100 0.157 0.000 1.281 8 P CB -0.415 31.366 31.700 0.134 0.000 1.754 9 F N 5.208 125.194 119.950 0.061 0.000 2.553 9 F HA 0.231 4.758 4.527 0.000 0.000 0.356 9 F C 0.422 176.233 175.800 0.018 0.000 1.142 9 F CA -0.127 57.892 58.000 0.031 0.000 1.322 9 F CB 0.266 39.274 39.000 0.012 0.000 1.126 9 F HN 0.171 nan 8.300 nan 0.000 0.599 10 I N 1.116 120.893 120.570 -1.322 0.000 2.722 10 I HA 0.397 4.567 4.170 0.000 0.000 0.295 10 I C -1.561 173.685 176.117 -1.452 0.000 1.161 10 I CA -1.212 59.437 61.300 -1.086 0.000 1.032 10 I CB 2.002 39.613 38.000 -0.648 0.000 1.244 10 I HN 0.405 nan 8.210 nan 0.000 0.421 11 D N 4.832 124.723 120.400 -0.849 0.000 2.382 11 D HA 0.134 4.774 4.640 0.000 0.000 0.259 11 D C 1.157 177.148 176.300 -0.515 0.000 1.224 11 D CA 0.003 53.684 54.000 -0.532 0.000 0.894 11 D CB 1.459 42.181 40.800 -0.131 0.000 1.127 11 D HN 0.580 nan 8.370 nan 0.000 0.487 12 L N 3.391 124.300 121.223 -0.524 0.000 2.189 12 L HA -0.287 4.053 4.340 0.000 0.000 0.214 12 L C 1.880 178.612 176.870 -0.229 0.000 1.097 12 L CA 1.311 55.941 54.840 -0.349 0.000 0.764 12 L CB -0.162 41.758 42.059 -0.232 0.000 0.900 12 L HN 0.637 nan 8.230 nan 0.000 0.436 13 H N 0.212 119.269 119.070 -0.021 0.000 2.289 13 H HA -0.252 4.304 4.556 0.000 0.000 0.294 13 H C 2.172 177.509 175.328 0.014 0.000 1.095 13 H CA 2.184 58.248 56.048 0.027 0.000 1.256 13 H CB -0.868 28.950 29.762 0.092 0.000 1.359 13 H HN 0.520 nan 8.280 nan 0.000 0.487 14 L N -0.914 120.353 121.223 0.074 0.000 2.341 14 L HA 0.083 4.423 4.340 0.000 0.000 0.214 14 L C 2.451 179.274 176.870 -0.079 0.000 1.115 14 L CA 0.502 55.348 54.840 0.009 0.000 0.820 14 L CB -0.593 41.455 42.059 -0.018 0.000 0.944 14 L HN -0.009 nan 8.230 nan 0.000 0.452 15 L N 1.043 122.166 121.223 -0.166 0.000 1.941 15 L HA -0.213 4.127 4.340 0.000 0.000 0.224 15 L C 2.550 179.353 176.870 -0.112 0.000 1.081 15 L CA 1.964 56.666 54.840 -0.230 0.000 0.784 15 L CB -0.777 41.116 42.059 -0.277 0.000 0.894 15 L HN 0.171 nan 8.230 nan 0.000 0.436 16 K N 0.042 120.402 120.400 -0.067 0.000 2.218 16 K HA -0.201 4.119 4.320 0.000 0.000 0.205 16 K C 2.124 178.722 176.600 -0.002 0.000 1.046 16 K CA 1.543 57.816 56.287 -0.023 0.000 0.933 16 K CB -0.366 32.131 32.500 -0.005 0.000 0.728 16 K HN 0.483 nan 8.250 nan 0.000 0.454 17 K N 0.429 120.832 120.400 0.005 0.000 1.973 17 K HA -0.076 4.244 4.320 0.000 0.000 0.210 17 K C 2.086 178.694 176.600 0.013 0.000 1.045 17 K CA 1.035 57.333 56.287 0.018 0.000 0.937 17 K CB -0.479 32.042 32.500 0.035 0.000 0.721 17 K HN -0.054 nan 8.250 nan 0.000 0.438 18 V N 2.104 122.022 119.914 0.005 0.000 2.380 18 V HA -0.307 3.813 4.120 0.000 0.000 0.251 18 V C 1.569 177.680 176.094 0.028 0.000 1.063 18 V CA 2.029 64.340 62.300 0.018 0.000 1.055 18 V CB -0.261 31.575 31.823 0.022 0.000 0.657 18 V HN 0.353 nan 8.190 nan 0.000 0.455 19 E N -0.639 119.574 120.200 0.022 0.000 2.150 19 E HA -0.199 4.151 4.350 0.000 0.000 0.193 19 E C 2.280 178.895 176.600 0.024 0.000 0.985 19 E CA 1.017 57.436 56.400 0.032 0.000 0.814 19 E CB -0.219 29.496 29.700 0.025 0.000 0.752 19 E HN 0.372 nan 8.360 nan 0.000 0.466 20 K N 1.119 121.530 120.400 0.018 0.000 2.057 20 K HA -0.053 4.267 4.320 0.000 0.000 0.206 20 K C 2.019 178.629 176.600 0.017 0.000 1.050 20 K CA 1.174 57.471 56.287 0.017 0.000 0.935 20 K CB -0.246 32.264 32.500 0.016 0.000 0.715 20 K HN 0.105 nan 8.250 nan 0.000 0.439 21 A N 0.661 123.493 122.820 0.019 0.000 1.883 21 A HA -0.132 4.188 4.320 0.000 0.000 0.217 21 A C 2.375 179.970 177.584 0.018 0.000 1.186 21 A CA 1.911 53.959 52.037 0.018 0.000 0.624 21 A CB -0.742 18.269 19.000 0.020 0.000 0.822 21 A HN 0.109 nan 8.150 nan 0.000 0.444 22 V N 0.008 119.936 119.914 0.022 0.000 2.469 22 V HA -0.258 3.862 4.120 0.000 0.000 0.251 22 V C 2.478 178.583 176.094 0.017 0.000 1.064 22 V CA 2.336 64.649 62.300 0.022 0.000 1.066 22 V CB -0.867 30.974 31.823 0.029 0.000 0.667 22 V HN 0.672 nan 8.190 nan 0.000 0.461 23 E N 0.783 120.994 120.200 0.017 0.000 2.118 23 E HA -0.177 4.173 4.350 0.000 0.000 0.195 23 E C 1.910 178.517 176.600 0.011 0.000 0.992 23 E CA 1.767 58.176 56.400 0.014 0.000 0.804 23 E CB -0.153 29.555 29.700 0.014 0.000 0.741 23 E HN 0.571 nan 8.360 nan 0.000 0.458 24 S N -1.274 114.432 115.700 0.010 0.000 2.602 24 S HA 0.480 4.950 4.470 0.000 0.000 0.240 24 S C 0.611 175.215 174.600 0.006 0.000 0.992 24 S CA 0.061 58.265 58.200 0.007 0.000 0.971 24 S CB 0.888 64.092 63.200 0.007 0.000 0.855 24 S HN 0.533 nan 8.310 nan 0.000 0.481 25 G N 2.284 111.089 108.800 0.008 0.000 3.298 25 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 25 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 25 G C -0.951 173.954 174.900 0.008 0.000 1.681 25 G CA 0.137 45.240 45.100 0.006 0.000 1.094 25 G HN 0.509 nan 8.290 nan 0.000 0.575 26 D N 0.462 120.865 120.400 0.005 0.000 2.732 26 D HA 0.741 5.381 4.640 0.000 0.000 0.292 26 D C 0.196 176.499 176.300 0.004 0.000 1.135 26 D CA 0.093 54.096 54.000 0.006 0.000 1.071 26 D CB 1.732 42.532 40.800 -0.000 0.000 1.457 26 D HN 0.985 nan 8.370 nan 0.000 0.547 27 K N -2.054 118.349 120.400 0.006 0.000 3.910 27 K HA 0.257 4.577 4.320 0.000 0.000 0.469 27 K C -1.400 175.205 176.600 0.009 0.000 1.006 27 K CA -1.212 55.077 56.287 0.004 0.000 0.819 27 K CB 0.325 32.828 32.500 0.005 0.000 1.548 27 K HN 0.234 nan 8.250 nan 0.000 0.603 28 K N 0.684 121.087 120.400 0.006 0.000 2.230 28 K HA 0.270 4.590 4.320 0.000 0.000 0.253 28 K C -2.223 174.382 176.600 0.010 0.000 1.008 28 K CA -1.105 55.188 56.287 0.009 0.000 0.910 28 K CB -0.199 32.300 32.500 -0.001 0.000 0.994 28 K HN 0.496 nan 8.250 nan 0.000 0.495 29 P HA 0.010 nan 4.420 nan 0.000 0.269 29 P C -0.515 176.766 177.300 -0.032 0.000 1.217 29 P CA -0.171 62.927 63.100 -0.004 0.000 0.783 29 P CB 0.402 32.094 31.700 -0.013 0.000 0.898 30 L N 1.873 123.074 121.223 -0.038 0.000 2.298 30 L HA 0.358 4.698 4.340 0.000 0.000 0.284 30 L C 0.922 177.735 176.870 -0.094 0.000 1.013 30 L CA -0.935 53.880 54.840 -0.041 0.000 0.824 30 L CB 0.695 42.753 42.059 -0.002 0.000 1.221 30 L HN 0.487 nan 8.230 nan 0.000 0.418 31 R N 1.820 122.215 120.500 -0.175 0.000 2.523 31 R HA 0.173 4.513 4.340 0.000 0.000 0.281 31 R C -0.541 175.518 176.300 -0.401 0.000 0.969 31 R CA 0.850 56.692 56.100 -0.431 0.000 1.093 31 R CB 0.196 30.182 30.300 -0.523 0.000 0.917 31 R HN 0.676 nan 8.270 nan 0.000 0.408 32 T N 4.128 118.400 114.554 -0.471 0.000 2.993 32 T HA 0.284 4.634 4.350 0.000 0.000 0.312 32 T C 0.019 174.490 174.700 -0.381 0.000 1.115 32 T CA -0.669 61.294 62.100 -0.228 0.000 1.027 32 T CB 0.825 69.677 68.868 -0.028 0.000 1.116 32 T HN 0.633 nan 8.240 nan 0.000 0.464 33 W N 1.027 122.369 121.300 0.070 0.000 2.901 33 W HA 0.104 4.764 4.660 0.000 0.000 0.281 33 W C 0.873 177.412 176.519 0.035 0.000 1.167 33 W CA -0.443 56.915 57.345 0.022 0.000 1.506 33 W CB 0.151 29.625 29.460 0.024 0.000 0.985 33 W HN 0.648 nan 8.180 nan 0.000 0.590 34 S N 1.946 117.839 115.700 0.323 0.000 2.485 34 S HA 0.281 4.751 4.470 0.000 0.000 0.312 34 S C 0.719 175.403 174.600 0.140 0.000 1.102 34 S CA -0.530 57.823 58.200 0.255 0.000 1.066 34 S CB 0.526 63.956 63.200 0.383 0.000 1.102 34 S HN 0.252 nan 8.310 nan 0.000 0.519 35 R N 2.628 123.186 120.500 0.097 0.000 2.173 35 R HA 0.172 4.512 4.340 0.000 0.000 0.208 35 R C 1.715 178.052 176.300 0.061 0.000 1.035 35 R CA 0.148 56.277 56.100 0.048 0.000 1.004 35 R CB -0.254 30.059 30.300 0.022 0.000 0.917 35 R HN 0.465 nan 8.270 nan 0.000 0.462 36 R N 1.896 122.456 120.500 0.100 0.000 2.397 36 R HA -0.042 4.298 4.340 0.000 0.000 0.213 36 R C 0.461 176.840 176.300 0.132 0.000 1.102 36 R CA 0.915 57.091 56.100 0.127 0.000 1.040 36 R CB -0.430 29.973 30.300 0.172 0.000 0.844 36 R HN 0.310 nan 8.270 nan 0.000 0.478 37 S N -0.421 115.314 115.700 0.059 0.000 2.632 37 S HA 0.220 4.690 4.470 0.000 0.000 0.267 37 S C 0.221 174.827 174.600 0.011 0.000 1.276 37 S CA -0.775 57.403 58.200 -0.037 0.000 0.998 37 S CB 1.909 65.028 63.200 -0.135 0.000 0.953 37 S HN -0.113 nan 8.310 nan 0.000 0.547 38 T N 1.635 116.197 114.554 0.013 0.000 2.837 38 T HA 0.375 4.725 4.350 0.000 0.000 0.285 38 T C 0.330 175.112 174.700 0.136 0.000 0.984 38 T CA -0.531 61.629 62.100 0.100 0.000 1.049 38 T CB 0.182 69.139 68.868 0.148 0.000 0.947 38 T HN 0.549 nan 8.240 nan 0.000 0.472 39 I N 4.363 125.015 120.570 0.137 0.000 2.886 39 I HA -0.004 4.166 4.170 0.000 0.000 0.293 39 I C 0.378 176.624 176.117 0.215 0.000 1.157 39 I CA -0.005 61.381 61.300 0.143 0.000 1.472 39 I CB -0.510 37.566 38.000 0.127 0.000 1.492 39 I HN 0.459 nan 8.210 nan 0.000 0.652 40 F N 9.815 129.764 119.950 -0.002 0.000 2.595 40 F HA 0.083 4.610 4.527 0.000 0.000 0.359 40 F C -0.796 175.008 175.800 0.008 0.000 1.147 40 F CA -1.866 56.132 58.000 -0.004 0.000 1.341 40 F CB 0.317 39.304 39.000 -0.021 0.000 1.104 40 F HN 0.360 nan 8.300 nan 0.000 0.603 41 P HA -0.220 nan 4.420 nan 0.000 0.213 41 P C 0.790 178.074 177.300 -0.026 0.000 1.170 41 P CA 2.196 65.235 63.100 -0.102 0.000 0.893 41 P CB -0.199 31.377 31.700 -0.208 0.000 0.784 42 N N 0.162 118.846 118.700 -0.027 0.000 2.348 42 N HA -0.155 4.585 4.740 0.000 0.000 0.185 42 N C 1.753 177.310 175.510 0.078 0.000 1.019 42 N CA 1.334 54.407 53.050 0.039 0.000 0.880 42 N CB -1.455 37.077 38.487 0.075 0.000 0.965 42 N HN 0.192 nan 8.380 nan 0.000 0.437 43 M N -0.209 119.462 119.600 0.119 0.000 2.632 43 M HA 0.060 4.540 4.480 0.000 0.000 0.256 43 M C 0.225 176.565 176.300 0.067 0.000 1.080 43 M CA -0.107 55.253 55.300 0.100 0.000 1.084 43 M CB -0.326 32.347 32.600 0.121 0.000 1.439 43 M HN 0.203 nan 8.290 nan 0.000 0.509 44 I N 1.936 122.539 120.570 0.055 0.000 2.996 44 I HA -0.042 4.128 4.170 0.000 0.000 0.310 44 I C 1.202 177.343 176.117 0.040 0.000 1.225 44 I CA 0.903 62.229 61.300 0.043 0.000 1.442 44 I CB -0.217 37.800 38.000 0.028 0.000 1.334 44 I HN 0.585 nan 8.210 nan 0.000 0.550 45 G N 6.005 114.834 108.800 0.048 0.000 2.246 45 G HA2 -0.171 3.789 3.960 0.000 0.000 0.273 45 G HA3 -0.171 3.789 3.960 0.000 0.000 0.273 45 G C 0.008 174.940 174.900 0.052 0.000 1.055 45 G CA 0.331 45.455 45.100 0.041 0.000 0.851 45 G HN 0.589 nan 8.290 nan 0.000 0.500 46 L N -0.823 120.452 121.223 0.086 0.000 2.343 46 L HA 0.823 5.163 4.340 0.000 0.000 0.264 46 L C 0.799 177.776 176.870 0.177 0.000 1.050 46 L CA -0.022 54.873 54.840 0.092 0.000 0.956 46 L CB 1.209 43.304 42.059 0.060 0.000 1.576 46 L HN 0.215 nan 8.230 nan 0.000 0.521 47 T N 0.816 115.444 114.554 0.123 0.000 2.840 47 T HA 0.738 5.088 4.350 0.000 0.000 0.287 47 T C -0.490 174.208 174.700 -0.003 0.000 0.991 47 T CA -0.290 61.884 62.100 0.123 0.000 0.964 47 T CB 1.630 70.591 68.868 0.154 0.000 0.954 47 T HN 0.166 nan 8.240 nan 0.000 0.438 48 I N 1.815 122.328 120.570 -0.094 0.000 2.934 48 I HA 0.853 5.023 4.170 0.000 0.000 0.306 48 I C -0.210 175.825 176.117 -0.138 0.000 1.110 48 I CA -1.023 60.217 61.300 -0.101 0.000 1.019 48 I CB 2.100 40.043 38.000 -0.096 0.000 1.227 48 I HN 0.843 nan 8.210 nan 0.000 0.434 49 A N 3.274 126.040 122.820 -0.091 0.000 2.454 49 A HA 0.956 5.276 4.320 0.000 0.000 0.302 49 A C -1.540 176.003 177.584 -0.068 0.000 1.079 49 A CA -0.674 51.337 52.037 -0.042 0.000 0.731 49 A CB 1.828 20.842 19.000 0.023 0.000 1.299 49 A HN 0.440 nan 8.150 nan 0.000 0.413 50 V N 1.882 121.680 119.914 -0.193 0.000 2.569 50 V HA 0.232 4.352 4.120 0.000 0.000 0.301 50 V C -0.614 175.094 176.094 -0.644 0.000 1.044 50 V CA -0.453 61.619 62.300 -0.380 0.000 0.874 50 V CB 1.460 33.174 31.823 -0.180 0.000 1.002 50 V HN 0.991 nan 8.190 nan 0.000 0.424 51 H N 5.655 124.032 119.070 -1.155 0.000 3.356 51 H HA 0.104 4.660 4.556 0.000 0.000 0.260 51 H C 1.490 176.646 175.328 -0.287 0.000 1.570 51 H CA -0.224 55.324 56.048 -0.834 0.000 1.547 51 H CB 0.162 29.581 29.762 -0.571 0.000 1.774 51 H HN 0.715 nan 8.280 nan 0.000 0.542 52 N N 3.015 121.508 118.700 -0.346 0.000 2.617 52 N HA 0.000 4.740 4.740 0.000 0.000 0.198 52 N C 1.138 176.458 175.510 -0.317 0.000 1.317 52 N CA 0.739 53.640 53.050 -0.249 0.000 0.892 52 N CB 0.053 38.449 38.487 -0.152 0.000 1.041 52 N HN 0.780 nan 8.380 nan 0.000 0.450 53 G N 0.561 108.974 108.800 -0.646 0.000 2.905 53 G HA2 -0.253 3.707 3.960 0.000 0.000 0.199 53 G HA3 -0.253 3.707 3.960 0.000 0.000 0.199 53 G C 1.235 175.820 174.900 -0.525 0.000 1.370 53 G CA 0.093 44.870 45.100 -0.538 0.000 0.966 53 G HN 0.387 nan 8.290 nan 0.000 0.522 54 R N -0.674 119.665 120.500 -0.268 0.000 2.074 54 R HA 0.400 4.740 4.340 0.000 0.000 0.218 54 R C 1.325 177.726 176.300 0.168 0.000 1.137 54 R CA 1.111 57.202 56.100 -0.015 0.000 0.998 54 R CB 0.027 30.320 30.300 -0.013 0.000 0.895 54 R HN 0.387 nan 8.270 nan 0.000 0.442 55 Q N -1.474 118.391 119.800 0.109 0.000 3.078 55 Q HA 0.278 4.618 4.340 0.000 0.000 0.348 55 Q C -1.056 175.072 176.000 0.213 0.000 0.861 55 Q CA -0.638 55.334 55.803 0.282 0.000 0.822 55 Q CB 1.267 30.095 28.738 0.149 0.000 1.395 55 Q HN 0.142 nan 8.270 nan 0.000 0.497 56 H N -0.926 118.142 119.070 -0.003 0.000 2.570 56 H HA 0.672 5.228 4.556 0.000 0.000 0.342 56 H C -0.451 174.822 175.328 -0.091 0.000 1.245 56 H CA -0.561 55.434 56.048 -0.088 0.000 1.318 56 H CB 1.213 30.869 29.762 -0.178 0.000 1.694 56 H HN 0.268 nan 8.280 nan 0.000 0.592 57 V N -1.026 118.883 119.914 -0.008 0.000 2.841 57 V HA 0.538 4.658 4.120 0.000 0.000 0.310 57 V C -2.814 173.195 176.094 -0.142 0.000 1.090 57 V CA -2.434 59.827 62.300 -0.065 0.000 0.930 57 V CB 2.097 33.880 31.823 -0.067 0.000 1.014 57 V HN 0.630 nan 8.190 nan 0.000 0.425 58 P HA 0.312 nan 4.420 nan 0.000 0.271 58 P C -0.826 176.056 177.300 -0.696 0.000 1.216 58 P CA 0.062 62.904 63.100 -0.429 0.000 0.776 58 P CB 1.563 33.024 31.700 -0.399 0.000 0.881 59 V N 4.191 123.594 119.914 -0.852 0.000 2.612 59 V HA 0.319 4.439 4.120 0.000 0.000 0.301 59 V C -0.734 174.923 176.094 -0.728 0.000 1.059 59 V CA -0.293 61.526 62.300 -0.801 0.000 0.886 59 V CB 1.334 32.909 31.823 -0.412 0.000 1.007 59 V HN 0.289 nan 8.190 nan 0.000 0.426 60 F N 3.584 123.355 119.950 -0.298 0.000 2.451 60 F HA 0.473 5.000 4.527 0.000 0.000 0.367 60 F C 0.281 175.975 175.800 -0.175 0.000 1.100 60 F CA -1.173 56.715 58.000 -0.186 0.000 1.171 60 F CB 1.116 40.029 39.000 -0.145 0.000 1.405 60 F HN 0.206 nan 8.300 nan 0.000 0.482 61 V N 2.092 122.018 119.914 0.020 0.000 2.726 61 V HA -0.055 4.065 4.120 0.000 0.000 0.304 61 V C 0.684 176.812 176.094 0.057 0.000 1.115 61 V CA 0.736 63.050 62.300 0.022 0.000 1.264 61 V CB -0.107 31.742 31.823 0.044 0.000 0.867 61 V HN 0.751 nan 8.190 nan 0.000 0.498 62 T N 3.457 118.054 114.554 0.073 0.000 2.940 62 T HA 0.252 4.602 4.350 0.000 0.000 0.288 62 T C 0.737 175.480 174.700 0.072 0.000 1.033 62 T CA -0.425 61.725 62.100 0.083 0.000 1.033 62 T CB 1.543 70.482 68.868 0.118 0.000 1.079 62 T HN 0.739 nan 8.240 nan 0.000 0.496 63 D N 1.192 121.625 120.400 0.055 0.000 2.172 63 D HA -0.182 4.458 4.640 0.000 0.000 0.196 63 D C 1.969 178.297 176.300 0.046 0.000 0.999 63 D CA 1.680 55.704 54.000 0.040 0.000 0.856 63 D CB 0.054 40.871 40.800 0.029 0.000 0.934 63 D HN 0.746 nan 8.370 nan 0.000 0.453 64 E N 0.106 120.345 120.200 0.064 0.000 2.158 64 E HA -0.069 4.281 4.350 0.000 0.000 0.191 64 E C 0.672 177.330 176.600 0.096 0.000 0.982 64 E CA 0.359 56.800 56.400 0.068 0.000 0.823 64 E CB -0.530 29.214 29.700 0.073 0.000 0.766 64 E HN 0.220 nan 8.360 nan 0.000 0.468 65 M N 2.110 121.789 119.600 0.131 0.000 2.842 65 M HA 0.058 4.538 4.480 0.000 0.000 0.314 65 M C -0.470 175.905 176.300 0.125 0.000 1.646 65 M CA 0.017 55.419 55.300 0.170 0.000 1.484 65 M CB 0.191 32.895 32.600 0.173 0.000 1.727 65 M HN 0.045 nan 8.290 nan 0.000 0.468 66 V N 1.474 121.462 119.914 0.124 0.000 5.486 66 V HA 0.289 4.409 4.120 0.000 0.000 0.127 66 V C 1.666 177.827 176.094 0.112 0.000 0.885 66 V CA 0.390 62.738 62.300 0.080 0.000 1.394 66 V CB -0.552 31.288 31.823 0.029 0.000 2.448 66 V HN 0.740 nan 8.190 nan 0.000 0.355 67 G N -0.385 108.464 108.800 0.082 0.000 2.687 67 G HA2 -0.136 3.824 3.960 0.000 0.000 0.209 67 G HA3 -0.136 3.824 3.960 0.000 0.000 0.209 67 G C 0.487 175.483 174.900 0.160 0.000 1.146 67 G CA 0.431 45.589 45.100 0.097 0.000 0.787 67 G HN 0.641 nan 8.290 nan 0.000 0.532 68 H N 0.023 119.132 119.070 0.065 0.000 2.547 68 H HA 0.340 4.896 4.556 0.000 0.000 0.362 68 H C 0.044 175.420 175.328 0.081 0.000 1.181 68 H CA -0.696 55.393 56.048 0.068 0.000 1.376 68 H CB 0.784 30.590 29.762 0.074 0.000 1.488 68 H HN -0.030 nan 8.280 nan 0.000 0.583 69 K N 3.291 123.778 120.400 0.145 0.000 2.276 69 K HA -0.029 4.291 4.320 0.000 0.000 0.283 69 K C 0.887 177.449 176.600 -0.064 0.000 1.044 69 K CA -0.341 55.967 56.287 0.035 0.000 0.944 69 K CB 1.430 33.963 32.500 0.055 0.000 1.012 69 K HN 0.403 nan 8.250 nan 0.000 0.472 70 L N 4.312 125.533 121.223 -0.004 0.000 2.043 70 L HA -0.169 4.171 4.340 0.000 0.000 0.212 70 L C 1.886 178.748 176.870 -0.012 0.000 1.075 70 L CA 2.326 57.162 54.840 -0.006 0.000 0.752 70 L CB -0.774 41.282 42.059 -0.004 0.000 0.891 70 L HN 0.939 nan 8.230 nan 0.000 0.432 71 G N -1.349 107.443 108.800 -0.013 0.000 2.442 71 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 71 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 71 G C 1.459 176.341 174.900 -0.030 0.000 1.141 71 G CA 0.650 45.743 45.100 -0.012 0.000 0.763 71 G HN 0.447 nan 8.290 nan 0.000 0.554 72 E N -0.084 120.058 120.200 -0.096 0.000 2.114 72 E HA -0.170 4.180 4.350 0.000 0.000 0.199 72 E C 1.612 178.140 176.600 -0.120 0.000 1.008 72 E CA 0.731 57.031 56.400 -0.167 0.000 0.810 72 E CB -0.297 29.111 29.700 -0.487 0.000 0.739 72 E HN 0.444 nan 8.360 nan 0.000 0.456 73 F N -0.053 119.797 119.950 -0.167 0.000 2.695 73 F HA 0.174 4.701 4.527 0.000 0.000 0.301 73 F C 0.169 175.915 175.800 -0.091 0.000 1.182 73 F CA 0.067 57.999 58.000 -0.113 0.000 1.412 73 F CB 0.108 39.037 39.000 -0.117 0.000 1.056 73 F HN -0.188 nan 8.300 nan 0.000 0.522 74 A N 1.487 124.362 122.820 0.091 0.000 2.446 74 A HA 0.541 4.861 4.320 0.000 0.000 0.282 74 A C -2.361 175.234 177.584 0.018 0.000 1.102 74 A CA -1.188 50.878 52.037 0.047 0.000 0.737 74 A CB 0.615 19.615 19.000 -0.001 0.000 1.212 74 A HN 0.024 nan 8.150 nan 0.000 0.434 75 P HA 0.441 nan 4.420 nan 0.000 0.288 75 P C 0.132 177.444 177.300 0.020 0.000 1.291 75 P CA 0.250 63.384 63.100 0.056 0.000 0.766 75 P CB 0.935 32.703 31.700 0.113 0.000 1.242 76 T N -2.194 112.384 114.554 0.040 0.000 3.482 76 T HA 0.142 4.492 4.350 0.000 0.000 0.195 76 T C 0.567 175.261 174.700 -0.010 0.000 0.940 76 T CA -0.241 61.858 62.100 -0.002 0.000 1.044 76 T CB -0.175 68.696 68.868 0.005 0.000 1.209 76 T HN 0.295 nan 8.240 nan 0.000 0.318 77 R N 1.923 122.447 120.500 0.041 0.000 2.615 77 R HA 0.586 4.926 4.340 0.000 0.000 0.270 77 R C -0.262 176.020 176.300 -0.031 0.000 1.081 77 R CA -0.085 56.033 56.100 0.031 0.000 1.154 77 R CB 0.266 30.615 30.300 0.081 0.000 1.063 77 R HN 0.233 nan 8.270 nan 0.000 0.519 78 T N 1.734 116.230 114.554 -0.098 0.000 2.882 78 T HA 0.387 4.737 4.350 0.000 0.000 0.287 78 T C -0.827 173.786 174.700 -0.145 0.000 1.014 78 T CA -0.150 61.788 62.100 -0.269 0.000 1.049 78 T CB 0.378 69.149 68.868 -0.161 0.000 1.001 78 T HN 0.550 nan 8.240 nan 0.000 0.525 79 Y N -0.993 119.302 120.300 -0.009 0.000 2.521 79 Y HA 0.658 5.208 4.550 0.000 0.000 0.326 79 Y C -0.300 175.596 175.900 -0.005 0.000 1.176 79 Y CA -1.879 56.216 58.100 -0.007 0.000 1.079 79 Y CB 0.582 39.036 38.460 -0.009 0.000 1.341 79 Y HN 0.862 nan 8.280 nan 0.000 0.456 80 R N 0.000 120.616 120.500 0.194 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 56.175 56.100 0.125 0.000 0.921 80 R CB 0.000 30.394 30.300 0.157 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535