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 3f1h_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.740 176.600 0.233 0.000 0.988 11 K CA 0.000 56.392 56.287 0.175 0.000 0.838 11 K CB 0.000 32.536 32.500 0.060 0.000 1.064 12 F N 1.397 121.323 119.950 -0.041 0.000 2.676 12 F HA 0.190 4.717 4.527 0.000 0.000 0.300 12 F C 1.469 177.254 175.800 -0.025 0.000 1.160 12 F CA -0.742 57.235 58.000 -0.038 0.000 1.401 12 F CB -0.260 38.717 39.000 -0.038 0.000 1.037 12 F HN -0.058 nan 8.300 nan 0.000 0.522 13 R N 0.956 121.393 120.500 -0.105 0.000 2.097 13 R HA -0.173 4.167 4.340 -0.000 0.000 0.236 13 R C 1.929 178.178 176.300 -0.086 0.000 1.135 13 R CA 2.034 58.036 56.100 -0.162 0.000 0.934 13 R CB -1.749 28.497 30.300 -0.089 0.000 0.846 13 R HN 0.365 nan 8.270 nan 0.000 0.431 14 V N 0.818 120.721 119.914 -0.020 0.000 2.233 14 V HA -0.340 3.780 4.120 -0.000 0.000 0.252 14 V C 2.501 178.595 176.094 0.000 0.000 1.063 14 V CA 2.334 64.637 62.300 0.005 0.000 1.032 14 V CB -1.055 30.788 31.823 0.033 0.000 0.645 14 V HN 0.339 nan 8.190 nan 0.000 0.446 15 R N 0.692 121.204 120.500 0.020 0.000 2.105 15 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 15 R C 2.343 178.642 176.300 -0.001 0.000 1.135 15 R CA 1.668 57.788 56.100 0.034 0.000 0.967 15 R CB -0.760 29.603 30.300 0.106 0.000 0.861 15 R HN 0.634 nan 8.270 nan 0.000 0.442 16 N N 0.996 119.657 118.700 -0.066 0.000 2.062 16 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 16 N C 1.835 177.310 175.510 -0.058 0.000 1.042 16 N CA 1.024 54.016 53.050 -0.097 0.000 0.845 16 N CB -0.335 38.028 38.487 -0.207 0.000 1.024 16 N HN 0.242 nan 8.380 nan 0.000 0.424 17 R N 1.177 121.644 120.500 -0.056 0.000 2.112 17 R HA -0.145 4.195 4.340 -0.000 0.000 0.242 17 R C 2.010 178.302 176.300 -0.013 0.000 1.137 17 R CA 1.433 57.513 56.100 -0.032 0.000 0.944 17 R CB -0.287 29.999 30.300 -0.024 0.000 0.857 17 R HN 0.108 nan 8.270 nan 0.000 0.435 18 I N 1.495 122.064 120.570 -0.002 0.000 2.194 18 I HA -0.298 3.872 4.170 -0.000 0.000 0.246 18 I C 2.120 178.242 176.117 0.009 0.000 1.093 18 I CA 1.701 63.008 61.300 0.012 0.000 1.355 18 I CB -1.167 36.845 38.000 0.019 0.000 1.046 18 I HN 0.249 nan 8.210 nan 0.000 0.413 19 K N 0.640 121.041 120.400 0.002 0.000 2.097 19 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 19 K C 1.777 178.378 176.600 0.001 0.000 1.049 19 K CA 0.967 57.256 56.287 0.004 0.000 0.933 19 K CB -0.140 32.361 32.500 0.002 0.000 0.717 19 K HN 0.349 nan 8.250 nan 0.000 0.442 20 R N 0.507 121.003 120.500 -0.006 0.000 2.363 20 R HA 0.057 4.397 4.340 -0.000 0.000 0.236 20 R C 0.813 177.112 176.300 -0.001 0.000 0.966 20 R CA 0.543 56.639 56.100 -0.006 0.000 1.100 20 R CB 0.121 30.412 30.300 -0.014 0.000 1.125 20 R HN 0.155 nan 8.270 nan 0.000 0.514 21 T N -1.222 113.334 114.554 0.004 0.000 3.040 21 T HA 0.199 4.549 4.350 -0.000 0.000 0.252 21 T C 1.311 176.017 174.700 0.011 0.000 1.064 21 T CA 0.889 62.995 62.100 0.009 0.000 1.110 21 T CB 0.708 69.585 68.868 0.015 0.000 0.921 21 T HN 0.538 nan 8.240 nan 0.000 0.480 22 G N 0.924 109.731 108.800 0.012 0.000 2.535 22 G HA2 0.068 4.028 3.960 -0.000 0.000 0.095 22 G HA3 0.068 4.028 3.960 -0.000 0.000 0.095 22 G C -0.545 174.365 174.900 0.016 0.000 2.409 22 G CA -0.751 44.357 45.100 0.013 0.000 1.254 22 G HN 0.313 nan 8.290 nan 0.000 0.367 23 R N -0.593 119.920 120.500 0.022 0.000 2.764 23 R HA 0.679 5.019 4.340 -0.000 0.000 0.270 23 R C -0.645 175.674 176.300 0.032 0.000 1.014 23 R CA -0.757 55.358 56.100 0.024 0.000 0.904 23 R CB 1.660 31.973 30.300 0.022 0.000 1.236 23 R HN 0.795 nan 8.270 nan 0.000 0.466 24 L N 1.387 122.630 121.223 0.032 0.000 3.425 24 L HA -0.227 4.113 4.340 -0.000 0.000 0.686 24 L C -0.063 176.836 176.870 0.048 0.000 1.147 24 L CA 0.374 55.239 54.840 0.041 0.000 1.187 24 L CB -1.166 40.921 42.059 0.047 0.000 1.670 24 L HN 0.640 nan 8.230 nan 0.000 0.874 25 R N 2.028 122.550 120.500 0.036 0.000 2.390 25 R HA 0.506 4.846 4.340 -0.000 0.000 0.291 25 R C -0.109 176.205 176.300 0.023 0.000 1.070 25 R CA -0.653 55.462 56.100 0.025 0.000 1.014 25 R CB 1.022 31.330 30.300 0.013 0.000 1.007 25 R HN 0.462 nan 8.270 nan 0.000 0.466 26 L N 3.607 124.826 121.223 -0.006 0.000 2.426 26 L HA 0.238 4.578 4.340 -0.000 0.000 0.255 26 L C -0.596 176.198 176.870 -0.127 0.000 1.080 26 L CA -0.069 54.763 54.840 -0.014 0.000 0.960 26 L CB 1.239 43.353 42.059 0.092 0.000 1.326 26 L HN 0.611 nan 8.230 nan 0.000 0.441 27 S N 2.150 117.828 115.700 -0.037 0.000 3.900 27 S HA 0.100 4.570 4.470 -0.000 0.000 0.248 27 S C 0.291 174.926 174.600 0.058 0.000 1.310 27 S CA -0.413 57.781 58.200 -0.011 0.000 0.915 27 S CB -0.192 63.022 63.200 0.024 0.000 1.588 27 S HN 0.314 nan 8.310 nan 0.000 0.472 28 V N 5.081 124.992 119.914 -0.005 0.000 2.400 28 V HA 0.077 4.197 4.120 -0.000 0.000 0.263 28 V C 0.066 176.295 176.094 0.226 0.000 1.026 28 V CA 0.033 62.391 62.300 0.097 0.000 1.077 28 V CB -1.037 30.815 31.823 0.048 0.000 1.054 28 V HN 0.654 nan 8.190 nan 0.000 0.477 29 F N 6.654 126.669 119.950 0.109 0.000 2.377 29 F HA 0.786 5.313 4.527 -0.000 0.000 0.328 29 F C 0.367 176.193 175.800 0.044 0.000 1.094 29 F CA -0.900 57.160 58.000 0.099 0.000 1.093 29 F CB 1.102 40.083 39.000 -0.032 0.000 1.214 29 F HN 0.570 nan 8.300 nan 0.000 0.518 30 R N 3.537 123.262 120.500 -1.290 0.000 2.518 30 R HA 0.418 4.758 4.340 -0.000 0.000 0.287 30 R C -1.665 174.066 176.300 -0.948 0.000 1.135 30 R CA -0.580 54.960 56.100 -0.932 0.000 0.967 30 R CB 0.984 30.805 30.300 -0.797 0.000 1.212 30 R HN 0.576 nan 8.270 nan 0.000 0.422 31 S N 1.913 117.292 115.700 -0.535 0.000 2.566 31 S HA 0.412 4.882 4.470 -0.000 0.000 0.277 31 S C 0.804 175.363 174.600 -0.069 0.000 1.150 31 S CA -0.883 57.170 58.200 -0.245 0.000 1.032 31 S CB 0.341 63.443 63.200 -0.165 0.000 1.157 31 S HN 0.658 nan 8.310 nan 0.000 0.507 32 L N 0.815 122.053 121.223 0.025 0.000 2.478 32 L HA 0.254 4.594 4.340 -0.000 0.000 0.223 32 L C 1.357 178.276 176.870 0.082 0.000 1.140 32 L CA 0.848 55.715 54.840 0.044 0.000 0.842 32 L CB -0.001 42.085 42.059 0.045 0.000 0.953 32 L HN 0.411 nan 8.230 nan 0.000 0.452 33 K N -1.051 119.469 120.400 0.200 0.000 2.702 33 K HA 0.227 4.547 4.320 -0.000 0.000 0.182 33 K C -0.629 175.955 176.600 -0.028 0.000 1.167 33 K CA -0.029 56.305 56.287 0.078 0.000 1.128 33 K CB 0.479 33.000 32.500 0.035 0.000 0.838 33 K HN 0.221 nan 8.250 nan 0.000 0.491 34 H N -0.677 118.365 119.070 -0.046 0.000 2.855 34 H HA 0.534 5.090 4.556 -0.000 0.000 0.363 34 H C -1.052 174.224 175.328 -0.087 0.000 1.185 34 H CA -1.097 54.930 56.048 -0.036 0.000 1.174 34 H CB 2.715 32.612 29.762 0.226 0.000 1.857 34 H HN -0.021 nan 8.280 nan 0.000 0.565 35 I N 1.068 121.609 120.570 -0.048 0.000 2.739 35 I HA 0.208 4.378 4.170 -0.000 0.000 0.287 35 I C -2.002 174.066 176.117 -0.083 0.000 1.558 35 I CA -0.192 61.112 61.300 0.008 0.000 1.050 35 I CB 1.156 39.110 38.000 -0.076 0.000 1.432 35 I HN 0.421 nan 8.210 nan 0.000 0.432 36 Y N 4.799 125.142 120.300 0.072 0.000 2.818 36 Y HA 0.968 5.518 4.550 -0.000 0.000 0.322 36 Y C -0.297 175.666 175.900 0.104 0.000 1.323 36 Y CA -1.200 56.969 58.100 0.115 0.000 1.090 36 Y CB 1.489 40.063 38.460 0.190 0.000 1.328 36 Y HN 0.723 nan 8.280 nan 0.000 0.482 37 A N 0.745 123.735 122.820 0.284 0.000 2.498 37 A HA 0.589 4.909 4.320 -0.000 0.000 0.305 37 A C -1.951 175.715 177.584 0.137 0.000 1.031 37 A CA -0.774 51.370 52.037 0.178 0.000 0.998 37 A CB 0.547 19.637 19.000 0.150 0.000 1.429 37 A HN 0.573 nan 8.150 nan 0.000 0.387 38 Q N 1.734 121.596 119.800 0.105 0.000 2.257 38 Q HA 0.587 4.927 4.340 -0.000 0.000 0.255 38 Q C -0.084 175.952 176.000 0.060 0.000 0.920 38 Q CA -0.290 55.557 55.803 0.073 0.000 0.927 38 Q CB 1.727 30.495 28.738 0.050 0.000 1.229 38 Q HN 0.624 nan 8.270 nan 0.000 0.433 39 I N 5.061 125.666 120.570 0.057 0.000 2.276 39 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 39 I C -0.051 176.089 176.117 0.039 0.000 1.109 39 I CA -0.291 61.040 61.300 0.052 0.000 1.229 39 I CB -0.887 37.147 38.000 0.057 0.000 1.452 39 I HN 0.628 nan 8.210 nan 0.000 0.497 40 I N 1.337 121.926 120.570 0.031 0.000 2.359 40 I HA 0.526 4.696 4.170 -0.000 0.000 0.294 40 I C -0.479 175.652 176.117 0.022 0.000 0.987 40 I CA -0.569 60.745 61.300 0.023 0.000 1.225 40 I CB 1.904 39.914 38.000 0.016 0.000 1.366 40 I HN 0.228 nan 8.210 nan 0.000 0.466 41 D N 4.936 125.348 120.400 0.019 0.000 2.373 41 D HA 0.293 4.933 4.640 -0.000 0.000 0.227 41 D C -0.225 176.083 176.300 0.014 0.000 1.091 41 D CA -0.087 53.924 54.000 0.018 0.000 0.840 41 D CB 1.287 42.097 40.800 0.018 0.000 1.060 41 D HN 0.571 nan 8.370 nan 0.000 0.502 42 D N 1.336 121.744 120.400 0.014 0.000 2.249 42 D HA 0.121 4.761 4.640 -0.000 0.000 0.269 42 D C 1.092 177.398 176.300 0.010 0.000 1.220 42 D CA -0.100 53.907 54.000 0.012 0.000 1.016 42 D CB 0.268 41.075 40.800 0.013 0.000 1.133 42 D HN 0.633 nan 8.370 nan 0.000 0.533 43 E N -1.086 119.120 120.200 0.009 0.000 4.584 43 E HA -0.373 3.977 4.350 -0.000 0.000 0.282 43 E C 0.915 177.519 176.600 0.007 0.000 0.747 43 E CA 1.757 58.161 56.400 0.007 0.000 1.563 43 E CB -0.438 29.267 29.700 0.008 0.000 1.779 43 E HN 0.491 nan 8.360 nan 0.000 0.408 44 K N -0.570 119.834 120.400 0.007 0.000 2.574 44 K HA 0.189 4.509 4.320 -0.000 0.000 0.215 44 K C 0.858 177.461 176.600 0.005 0.000 1.485 44 K CA 1.057 57.347 56.287 0.006 0.000 1.006 44 K CB 0.713 33.217 32.500 0.006 0.000 1.254 44 K HN 0.612 nan 8.250 nan 0.000 0.580 45 G N 1.831 110.635 108.800 0.006 0.000 2.470 45 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.286 45 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.286 45 G C -0.615 174.288 174.900 0.003 0.000 1.115 45 G CA 0.158 45.261 45.100 0.004 0.000 1.122 45 G HN 0.203 nan 8.290 nan 0.000 0.522 46 V N 0.253 120.171 119.914 0.007 0.000 2.760 46 V HA 0.747 4.867 4.120 -0.000 0.000 0.309 46 V C 0.472 176.573 176.094 0.012 0.000 1.077 46 V CA -0.344 61.961 62.300 0.008 0.000 0.910 46 V CB 2.270 34.098 31.823 0.009 0.000 1.008 46 V HN 0.542 nan 8.190 nan 0.000 0.424 47 T N 4.448 119.010 114.554 0.013 0.000 2.934 47 T HA 0.735 5.085 4.350 -0.000 0.000 0.283 47 T C 0.043 174.756 174.700 0.022 0.000 1.005 47 T CA -0.269 61.843 62.100 0.019 0.000 1.041 47 T CB 1.948 70.829 68.868 0.020 0.000 1.042 47 T HN 0.326 nan 8.240 nan 0.000 0.505 48 L N 0.651 121.891 121.223 0.028 0.000 3.660 48 L HA 0.419 4.759 4.340 -0.000 0.000 0.198 48 L C 0.285 177.175 176.870 0.033 0.000 1.268 48 L CA -0.185 54.672 54.840 0.028 0.000 1.618 48 L CB -0.593 41.483 42.059 0.028 0.000 1.863 48 L HN 0.366 nan 8.230 nan 0.000 0.860 49 V N 1.340 121.276 119.914 0.037 0.000 2.673 49 V HA 0.252 4.372 4.120 -0.000 0.000 0.303 49 V C 0.375 176.500 176.094 0.053 0.000 1.046 49 V CA 0.635 62.960 62.300 0.043 0.000 1.126 49 V CB 0.648 32.499 31.823 0.045 0.000 0.934 49 V HN 0.671 nan 8.190 nan 0.000 0.487 50 S N 2.172 117.906 115.700 0.056 0.000 2.825 50 S HA 0.437 4.907 4.470 -0.000 0.000 0.242 50 S C 0.182 174.831 174.600 0.081 0.000 0.980 50 S CA 0.116 58.361 58.200 0.074 0.000 1.107 50 S CB 0.526 63.767 63.200 0.070 0.000 1.172 50 S HN 1.111 nan 8.310 nan 0.000 0.483 51 A N 1.754 124.614 122.820 0.067 0.000 2.526 51 A HA 0.521 4.841 4.320 -0.000 0.000 0.287 51 A C 0.841 178.453 177.584 0.047 0.000 1.232 51 A CA 0.032 52.098 52.037 0.048 0.000 0.900 51 A CB -0.474 18.548 19.000 0.037 0.000 1.077 51 A HN 0.535 nan 8.150 nan 0.000 0.535 52 S N 1.118 116.837 115.700 0.032 0.000 2.549 52 S HA 0.508 4.978 4.470 -0.000 0.000 0.260 52 S C 1.438 175.939 174.600 -0.164 0.000 1.217 52 S CA 0.075 58.249 58.200 -0.043 0.000 1.001 52 S CB 0.986 64.193 63.200 0.011 0.000 1.059 52 S HN 1.030 nan 8.310 nan 0.000 0.537 53 S N -1.317 114.181 115.700 -0.336 0.000 4.567 53 S HA 0.232 4.702 4.470 -0.000 0.000 0.167 53 S C 1.432 175.866 174.600 -0.276 0.000 1.007 53 S CA -0.270 57.757 58.200 -0.288 0.000 1.212 53 S CB -1.013 61.991 63.200 -0.327 0.000 1.741 53 S HN 0.390 nan 8.310 nan 0.000 0.689 54 L N 2.358 123.348 121.223 -0.389 0.000 2.079 54 L HA 0.043 4.383 4.340 -0.000 0.000 0.210 54 L C 2.837 179.636 176.870 -0.118 0.000 1.081 54 L CA 2.140 56.800 54.840 -0.300 0.000 0.752 54 L CB -1.616 40.125 42.059 -0.530 0.000 0.896 54 L HN 0.633 nan 8.230 nan 0.000 0.433 55 A N -0.908 121.862 122.820 -0.084 0.000 2.067 55 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 55 A C 2.145 179.725 177.584 -0.006 0.000 1.156 55 A CA 0.666 52.725 52.037 0.036 0.000 0.683 55 A CB -0.206 18.893 19.000 0.165 0.000 0.808 55 A HN 0.281 nan 8.150 nan 0.000 0.455 56 L N -0.732 120.455 121.223 -0.061 0.000 1.995 56 L HA 0.044 4.384 4.340 -0.000 0.000 0.206 56 L C 2.005 178.850 176.870 -0.041 0.000 1.098 56 L CA 2.824 57.638 54.840 -0.043 0.000 0.762 56 L CB -0.095 41.929 42.059 -0.059 0.000 0.900 56 L HN 0.494 nan 8.230 nan 0.000 0.441 57 K N -2.732 117.630 120.400 -0.062 0.000 1.615 57 K HA 0.034 4.354 4.320 -0.000 0.000 0.100 57 K C 0.278 176.838 176.600 -0.067 0.000 2.253 57 K CA -0.011 56.245 56.287 -0.052 0.000 1.055 57 K CB -0.699 31.780 32.500 -0.034 0.000 2.464 57 K HN 0.153 nan 8.250 nan 0.000 0.379 58 L N 3.965 125.140 121.223 -0.080 0.000 2.453 58 L HA 0.027 4.367 4.340 -0.000 0.000 0.283 58 L C 1.731 178.552 176.870 -0.082 0.000 1.284 58 L CA 0.929 55.722 54.840 -0.077 0.000 0.822 58 L CB -0.086 41.922 42.059 -0.085 0.000 1.081 58 L HN 0.304 nan 8.230 nan 0.000 0.562 59 K N 0.362 120.719 120.400 -0.071 0.000 2.412 59 K HA 0.403 4.723 4.320 -0.000 0.000 0.245 59 K C 0.324 176.877 176.600 -0.078 0.000 1.054 59 K CA 0.295 56.544 56.287 -0.064 0.000 1.116 59 K CB -0.610 31.860 32.500 -0.051 0.000 1.437 59 K HN 0.676 nan 8.250 nan 0.000 0.542 60 G N 0.202 108.962 108.800 -0.068 0.000 2.460 60 G HA2 0.265 4.225 3.960 -0.000 0.000 0.299 60 G HA3 0.265 4.225 3.960 -0.000 0.000 0.299 60 G C -1.318 173.548 174.900 -0.057 0.000 1.592 60 G CA -0.520 44.537 45.100 -0.071 0.000 1.008 60 G HN 0.645 nan 8.290 nan 0.000 0.513 61 N N 1.732 120.395 118.700 -0.061 0.000 2.537 61 N HA 0.012 4.752 4.740 -0.000 0.000 0.239 61 N C 1.392 176.871 175.510 -0.053 0.000 1.402 61 N CA -0.187 52.834 53.050 -0.049 0.000 1.311 61 N CB -0.134 38.328 38.487 -0.041 0.000 1.386 61 N HN 0.434 nan 8.380 nan 0.000 0.561 62 K N -1.382 118.979 120.400 -0.064 0.000 6.552 62 K HA -0.401 3.919 4.320 -0.000 0.000 0.431 62 K C 1.530 178.092 176.600 -0.063 0.000 0.629 62 K CA 3.215 59.462 56.287 -0.066 0.000 1.394 62 K CB -1.856 30.612 32.500 -0.053 0.000 0.877 62 K HN 0.506 nan 8.250 nan 0.000 0.885 63 T N -0.441 114.081 114.554 -0.053 0.000 2.570 63 T HA -0.272 4.078 4.350 -0.000 0.000 0.266 63 T C 1.768 176.435 174.700 -0.056 0.000 1.071 63 T CA 2.049 64.115 62.100 -0.055 0.000 1.172 63 T CB -0.555 68.284 68.868 -0.048 0.000 0.864 63 T HN 0.408 nan 8.240 nan 0.000 0.421 64 E N 0.796 120.966 120.200 -0.050 0.000 2.049 64 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 64 E C 2.427 178.995 176.600 -0.053 0.000 1.007 64 E CA 1.389 57.760 56.400 -0.048 0.000 0.809 64 E CB -0.832 28.842 29.700 -0.043 0.000 0.749 64 E HN 0.386 nan 8.360 nan 0.000 0.450 65 V N 1.048 120.924 119.914 -0.062 0.000 2.380 65 V HA -0.360 3.760 4.120 -0.000 0.000 0.251 65 V C 2.159 178.212 176.094 -0.069 0.000 1.063 65 V CA 1.842 64.098 62.300 -0.073 0.000 1.055 65 V CB -1.053 30.713 31.823 -0.095 0.000 0.657 65 V HN 0.402 nan 8.190 nan 0.000 0.455 66 A N 0.789 123.571 122.820 -0.065 0.000 1.837 66 A HA -0.299 4.021 4.320 -0.000 0.000 0.216 66 A C 2.262 179.821 177.584 -0.042 0.000 1.210 66 A CA 2.520 54.524 52.037 -0.054 0.000 0.632 66 A CB -0.723 18.242 19.000 -0.058 0.000 0.843 66 A HN 0.574 nan 8.150 nan 0.000 0.448 67 R N -0.672 119.801 120.500 -0.044 0.000 2.227 67 R HA -0.344 3.996 4.340 -0.000 0.000 0.246 67 R C 2.309 178.592 176.300 -0.028 0.000 1.119 67 R CA 2.324 58.402 56.100 -0.037 0.000 0.930 67 R CB -0.924 29.353 30.300 -0.038 0.000 0.912 67 R HN 0.673 nan 8.270 nan 0.000 0.435 68 Q N 0.482 120.264 119.800 -0.031 0.000 2.002 68 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 68 Q C 2.248 178.234 176.000 -0.022 0.000 0.988 68 Q CA 1.663 57.450 55.803 -0.027 0.000 0.843 68 Q CB -0.538 28.181 28.738 -0.033 0.000 0.908 68 Q HN 0.292 nan 8.270 nan 0.000 0.420 69 V N 0.589 120.484 119.914 -0.032 0.000 2.660 69 V HA -0.237 3.883 4.120 -0.000 0.000 0.257 69 V C 1.680 177.775 176.094 0.002 0.000 1.088 69 V CA 2.288 64.572 62.300 -0.028 0.000 1.106 69 V CB -0.843 30.947 31.823 -0.056 0.000 0.686 69 V HN 0.514 nan 8.190 nan 0.000 0.481 70 G N -0.250 108.554 108.800 0.006 0.000 2.404 70 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.213 70 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.213 70 G C 1.584 176.498 174.900 0.023 0.000 1.189 70 G CA 0.494 45.611 45.100 0.028 0.000 0.796 70 G HN 0.509 nan 8.290 nan 0.000 0.532 71 R N 0.785 121.290 120.500 0.008 0.000 2.293 71 R HA 0.105 4.445 4.340 -0.000 0.000 0.219 71 R C 2.723 179.029 176.300 0.009 0.000 1.091 71 R CA 0.674 56.778 56.100 0.007 0.000 1.004 71 R CB -0.191 30.108 30.300 -0.002 0.000 0.865 71 R HN 0.363 nan 8.270 nan 0.000 0.469 72 A N 1.321 124.147 122.820 0.009 0.000 1.872 72 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 72 A C 2.107 179.703 177.584 0.021 0.000 1.187 72 A CA 0.887 52.930 52.037 0.009 0.000 0.614 72 A CB -0.355 18.647 19.000 0.002 0.000 0.826 72 A HN 0.155 nan 8.150 nan 0.000 0.442 73 L N -0.395 120.848 121.223 0.033 0.000 2.012 73 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 73 L C 3.100 179.992 176.870 0.037 0.000 1.073 73 L CA 1.212 56.078 54.840 0.044 0.000 0.748 73 L CB -0.755 41.342 42.059 0.064 0.000 0.891 73 L HN 0.424 nan 8.230 nan 0.000 0.431 74 A N -0.063 122.777 122.820 0.034 0.000 1.881 74 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 74 A C 2.239 179.837 177.584 0.022 0.000 1.215 74 A CA 2.211 54.265 52.037 0.028 0.000 0.648 74 A CB -0.645 18.367 19.000 0.021 0.000 0.832 74 A HN 0.463 nan 8.150 nan 0.000 0.455 75 E N -0.016 120.195 120.200 0.018 0.000 2.021 75 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 75 E C 1.919 178.530 176.600 0.018 0.000 1.015 75 E CA 1.720 58.129 56.400 0.015 0.000 0.824 75 E CB -0.465 29.241 29.700 0.011 0.000 0.762 75 E HN 0.729 nan 8.360 nan 0.000 0.454 76 K N 0.545 120.957 120.400 0.020 0.000 2.442 76 K HA -0.037 4.283 4.320 -0.000 0.000 0.198 76 K C 1.976 178.591 176.600 0.025 0.000 1.044 76 K CA 0.776 57.076 56.287 0.022 0.000 0.948 76 K CB -0.035 32.480 32.500 0.025 0.000 0.762 76 K HN 0.056 nan 8.250 nan 0.000 0.472 77 A N 1.774 124.611 122.820 0.028 0.000 1.835 77 A HA -0.021 4.299 4.320 -0.000 0.000 0.213 77 A C 2.015 179.614 177.584 0.024 0.000 1.210 77 A CA 0.672 52.727 52.037 0.030 0.000 0.605 77 A CB -0.577 18.445 19.000 0.036 0.000 0.860 77 A HN 0.147 nan 8.150 nan 0.000 0.447 78 L N -0.018 121.218 121.223 0.021 0.000 2.450 78 L HA -0.149 4.191 4.340 -0.000 0.000 0.224 78 L C 2.650 179.529 176.870 0.015 0.000 1.149 78 L CA 0.582 55.433 54.840 0.018 0.000 0.816 78 L CB -0.441 41.627 42.059 0.015 0.000 0.932 78 L HN 0.483 nan 8.230 nan 0.000 0.449 79 A N -0.070 122.759 122.820 0.016 0.000 2.216 79 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 79 A C 1.756 179.349 177.584 0.014 0.000 1.160 79 A CA 0.984 53.029 52.037 0.014 0.000 0.725 79 A CB -0.241 18.768 19.000 0.014 0.000 0.784 79 A HN 0.546 nan 8.150 nan 0.000 0.472 80 L N -3.387 117.846 121.223 0.016 0.000 3.327 80 L HA 0.452 4.792 4.340 -0.000 0.000 0.299 80 L C 0.870 177.749 176.870 0.016 0.000 1.201 80 L CA 0.062 54.911 54.840 0.016 0.000 1.059 80 L CB -0.281 41.789 42.059 0.018 0.000 1.488 80 L HN 0.323 nan 8.230 nan 0.000 0.609 81 G N 2.434 111.243 108.800 0.016 0.000 3.313 81 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.563 81 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.563 81 G C -0.880 174.032 174.900 0.019 0.000 1.037 81 G CA -0.462 44.648 45.100 0.016 0.000 0.848 81 G HN 0.050 nan 8.290 nan 0.000 0.416 82 I N 1.170 121.753 120.570 0.021 0.000 3.093 82 I HA 0.634 4.804 4.170 -0.000 0.000 0.308 82 I C 0.539 176.672 176.117 0.027 0.000 1.303 82 I CA -0.850 60.466 61.300 0.026 0.000 0.975 82 I CB 2.039 40.057 38.000 0.031 0.000 1.286 82 I HN 0.650 nan 8.210 nan 0.000 0.459 83 K N 1.051 121.470 120.400 0.031 0.000 2.350 83 K HA 0.034 4.354 4.320 -0.000 0.000 0.160 83 K C 0.025 176.647 176.600 0.038 0.000 1.946 83 K CA -0.033 56.273 56.287 0.031 0.000 1.138 83 K CB 0.787 33.301 32.500 0.024 0.000 1.916 83 K HN 0.606 nan 8.250 nan 0.000 0.522 84 Q N 2.099 121.924 119.800 0.040 0.000 2.276 84 Q HA 0.068 4.408 4.340 -0.000 0.000 0.267 84 Q C 0.489 176.529 176.000 0.067 0.000 1.135 84 Q CA 0.147 55.978 55.803 0.047 0.000 0.910 84 Q CB 1.015 29.778 28.738 0.042 0.000 1.271 84 Q HN 0.103 nan 8.270 nan 0.000 0.417 85 V N 3.352 123.309 119.914 0.072 0.000 3.383 85 V HA -0.053 4.067 4.120 -0.000 0.000 0.272 85 V C 0.990 177.179 176.094 0.157 0.000 1.181 85 V CA 0.639 63.001 62.300 0.104 0.000 1.171 85 V CB -1.654 30.214 31.823 0.074 0.000 0.800 85 V HN 0.889 nan 8.190 nan 0.000 0.515 86 A N 0.960 123.852 122.820 0.121 0.000 2.470 86 A HA -0.100 4.220 4.320 -0.000 0.000 0.290 86 A C -0.100 177.592 177.584 0.180 0.000 1.120 86 A CA 0.447 52.559 52.037 0.125 0.000 1.013 86 A CB -1.137 17.909 19.000 0.077 0.000 0.914 86 A HN 0.432 nan 8.150 nan 0.000 0.525 87 F N 3.399 123.383 119.950 0.057 0.000 2.375 87 F HA 0.227 4.754 4.527 -0.000 0.000 0.362 87 F C 0.571 176.427 175.800 0.094 0.000 1.129 87 F CA -1.183 56.867 58.000 0.084 0.000 1.154 87 F CB 0.784 39.846 39.000 0.103 0.000 1.205 87 F HN 0.595 nan 8.300 nan 0.000 0.513 88 D N 6.507 126.699 120.400 -0.347 0.000 2.541 88 D HA -0.066 4.574 4.640 -0.000 0.000 0.231 88 D C 0.639 176.651 176.300 -0.481 0.000 1.163 88 D CA -0.006 53.826 54.000 -0.280 0.000 1.077 88 D CB -0.025 40.677 40.800 -0.164 0.000 1.110 88 D HN 0.565 nan 8.370 nan 0.000 0.499 89 R N 2.674 123.013 120.500 -0.269 0.000 4.045 89 R HA 0.123 4.463 4.340 -0.000 0.000 0.174 89 R C 0.728 177.081 176.300 0.088 0.000 1.805 89 R CA -0.253 55.864 56.100 0.029 0.000 1.368 89 R CB -0.744 29.799 30.300 0.406 0.000 1.362 89 R HN 0.357 nan 8.270 nan 0.000 0.777 90 G N 2.764 111.594 108.800 0.050 0.000 2.777 90 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.286 90 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.286 90 G C -1.335 173.515 174.900 -0.084 0.000 1.283 90 G CA -0.945 44.175 45.100 0.034 0.000 1.060 90 G HN 0.339 nan 8.290 nan 0.000 0.641 91 P HA -0.183 nan 4.420 nan 0.000 0.224 91 P C -0.096 176.987 177.300 -0.361 0.000 1.154 91 P CA 1.328 64.187 63.100 -0.402 0.000 0.847 91 P CB -0.247 31.079 31.700 -0.624 0.000 0.769 92 Y N -0.815 119.531 120.300 0.077 0.000 2.316 92 Y HA 0.221 4.771 4.550 0.000 0.000 0.331 92 Y C 1.371 177.344 175.900 0.122 0.000 1.083 92 Y CA -1.204 56.944 58.100 0.080 0.000 1.206 92 Y CB 0.130 38.630 38.460 0.067 0.000 1.195 92 Y HN -0.265 nan 8.280 nan 0.000 0.497 93 K N 2.301 122.847 120.400 0.243 0.000 2.469 93 K HA -0.067 4.253 4.320 -0.000 0.000 0.274 93 K C -0.821 175.970 176.600 0.319 0.000 0.983 93 K CA -0.336 56.094 56.287 0.239 0.000 0.974 93 K CB 0.258 32.858 32.500 0.168 0.000 0.913 93 K HN 0.819 nan 8.250 nan 0.000 0.493 94 Y N 3.955 124.378 120.300 0.204 0.000 2.644 94 Y HA -0.028 4.522 4.550 0.000 0.000 0.354 94 Y C 0.329 176.342 175.900 0.188 0.000 1.166 94 Y CA 0.907 59.123 58.100 0.192 0.000 1.591 94 Y CB -0.150 38.395 38.460 0.141 0.000 1.346 94 Y HN 0.820 nan 8.280 nan 0.000 0.497 95 H N 1.710 120.728 119.070 -0.086 0.000 3.973 95 H HA 0.368 4.924 4.556 -0.000 0.000 0.118 95 H C 1.349 176.594 175.328 -0.139 0.000 1.196 95 H CA 0.683 56.689 56.048 -0.069 0.000 0.975 95 H CB 0.167 29.938 29.762 0.015 0.000 1.139 95 H HN 0.527 nan 8.280 nan 0.000 0.219 96 G N 0.129 108.941 108.800 0.020 0.000 2.756 96 G HA2 0.085 4.045 3.960 -0.000 0.000 0.203 96 G HA3 0.085 4.045 3.960 -0.000 0.000 0.203 96 G C 0.881 175.724 174.900 -0.095 0.000 2.015 96 G CA 0.032 45.093 45.100 -0.065 0.000 0.835 96 G HN 0.309 nan 8.290 nan 0.000 0.648 97 R N 0.305 120.773 120.500 -0.052 0.000 2.120 97 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 97 R C 2.583 178.837 176.300 -0.077 0.000 1.123 97 R CA 1.485 57.539 56.100 -0.077 0.000 0.975 97 R CB -0.645 29.603 30.300 -0.087 0.000 0.866 97 R HN 0.362 nan 8.270 nan 0.000 0.446 98 V N -0.137 119.739 119.914 -0.064 0.000 2.270 98 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 98 V C 2.327 178.394 176.094 -0.045 0.000 1.043 98 V CA 1.758 64.066 62.300 0.014 0.000 1.014 98 V CB -0.731 31.153 31.823 0.102 0.000 0.645 98 V HN 0.196 nan 8.190 nan 0.000 0.447 99 K N 1.326 121.551 120.400 -0.292 0.000 1.991 99 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 99 K C 2.295 178.685 176.600 -0.350 0.000 1.049 99 K CA 1.896 57.790 56.287 -0.656 0.000 0.932 99 K CB -0.674 31.332 32.500 -0.823 0.000 0.717 99 K HN 0.475 nan 8.250 nan 0.000 0.441 100 A N 2.201 124.884 122.820 -0.229 0.000 1.948 100 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 100 A C 2.119 179.648 177.584 -0.091 0.000 1.177 100 A CA 1.517 53.468 52.037 -0.143 0.000 0.636 100 A CB -0.816 18.116 19.000 -0.113 0.000 0.815 100 A HN 0.500 nan 8.150 nan 0.000 0.449 101 L N -0.512 120.678 121.223 -0.056 0.000 2.043 101 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 101 L C 2.584 179.470 176.870 0.026 0.000 1.075 101 L CA 2.662 57.512 54.840 0.017 0.000 0.752 101 L CB -1.315 40.801 42.059 0.094 0.000 0.891 101 L HN 0.427 nan 8.230 nan 0.000 0.432 102 A N -0.271 122.519 122.820 -0.050 0.000 1.854 102 A HA -0.234 4.086 4.320 -0.000 0.000 0.214 102 A C 2.128 179.654 177.584 -0.097 0.000 1.192 102 A CA 1.280 53.232 52.037 -0.142 0.000 0.611 102 A CB -0.730 17.989 19.000 -0.468 0.000 0.832 102 A HN 0.604 nan 8.150 nan 0.000 0.442 103 E N -0.315 119.818 120.200 -0.112 0.000 2.196 103 E HA -0.289 4.061 4.350 -0.000 0.000 0.222 103 E C 1.864 178.437 176.600 -0.046 0.000 1.072 103 E CA 2.065 58.419 56.400 -0.076 0.000 0.902 103 E CB -0.619 29.029 29.700 -0.087 0.000 0.780 103 E HN 0.488 nan 8.360 nan 0.000 0.467 104 G N -0.068 108.710 108.800 -0.037 0.000 2.492 104 G HA2 0.045 4.005 3.960 -0.000 0.000 0.214 104 G HA3 0.045 4.005 3.960 -0.000 0.000 0.214 104 G C 1.670 176.568 174.900 -0.004 0.000 1.147 104 G CA 0.703 45.791 45.100 -0.019 0.000 0.809 104 G HN 0.449 nan 8.290 nan 0.000 0.533 105 A N 1.031 123.856 122.820 0.008 0.000 2.076 105 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 105 A C 2.392 179.991 177.584 0.024 0.000 1.160 105 A CA 1.574 53.632 52.037 0.034 0.000 0.653 105 A CB -0.244 18.802 19.000 0.077 0.000 0.801 105 A HN 0.437 nan 8.150 nan 0.000 0.455 106 R N -1.365 119.136 120.500 0.002 0.000 2.175 106 R HA 0.104 4.444 4.340 -0.000 0.000 0.202 106 R C 1.712 178.012 176.300 -0.001 0.000 1.018 106 R CA 0.314 56.414 56.100 0.000 0.000 1.029 106 R CB -0.235 30.057 30.300 -0.014 0.000 0.959 106 R HN 0.381 nan 8.270 nan 0.000 0.480 107 E N 1.359 121.555 120.200 -0.006 0.000 2.065 107 E HA -0.122 4.228 4.350 -0.000 0.000 0.201 107 E C 1.180 177.779 176.600 -0.001 0.000 1.016 107 E CA 1.603 57.999 56.400 -0.006 0.000 0.818 107 E CB -0.333 29.361 29.700 -0.011 0.000 0.749 107 E HN 0.330 nan 8.360 nan 0.000 0.453 108 G N 0.000 108.802 108.800 0.003 0.000 5.446 108 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 108 G CA 0.000 45.104 45.100 0.006 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925