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 2i4v_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNVIGRNLM TQIGMTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.715 31.700 0.024 0.000 0.726 2 Q N 0.480 120.291 119.800 0.017 0.000 2.293 2 Q HA 0.669 5.008 4.340 -0.001 0.000 0.261 2 Q C -0.994 175.017 176.000 0.018 0.000 0.960 2 Q CA -0.692 55.121 55.803 0.015 0.000 0.882 2 Q CB 1.074 29.823 28.738 0.019 0.000 1.275 2 Q HN 0.369 nan 8.270 nan 0.000 0.445 3 I N 3.231 123.807 120.570 0.010 0.000 2.354 3 I HA 0.189 4.358 4.170 -0.001 0.000 0.286 3 I C 0.398 176.518 176.117 0.005 0.000 1.007 3 I CA -0.561 60.746 61.300 0.012 0.000 1.167 3 I CB 1.795 39.797 38.000 0.002 0.000 1.320 3 I HN 0.615 nan 8.210 nan 0.000 0.458 4 T N 5.873 120.443 114.554 0.026 0.000 2.856 4 T HA 0.288 4.638 4.350 -0.001 0.000 0.306 4 T C 0.763 175.448 174.700 -0.025 0.000 1.062 4 T CA 0.091 62.194 62.100 0.005 0.000 1.083 4 T CB 0.551 69.494 68.868 0.125 0.000 0.984 4 T HN 0.509 nan 8.240 nan 0.000 0.542 5 L N 2.642 123.782 121.223 -0.139 0.000 2.769 5 L HA 0.267 4.607 4.340 -0.001 0.000 0.240 5 L C 1.364 178.189 176.870 -0.075 0.000 1.163 5 L CA -0.369 54.399 54.840 -0.119 0.000 0.962 5 L CB -0.066 41.893 42.059 -0.166 0.000 1.258 5 L HN 0.792 nan 8.230 nan 0.000 0.513 6 W N 0.852 122.150 121.300 -0.004 0.000 2.342 6 W HA -0.141 4.518 4.660 -0.001 0.000 0.297 6 W C 1.155 177.670 176.519 -0.006 0.000 1.213 6 W CA 0.247 57.589 57.345 -0.005 0.000 1.251 6 W CB 0.139 29.598 29.460 -0.002 0.000 1.136 6 W HN 0.192 nan 8.180 nan 0.000 0.526 7 Q N -1.147 118.786 119.800 0.221 0.000 2.445 7 Q HA 0.362 4.702 4.340 -0.001 0.000 0.281 7 Q C -0.388 175.653 176.000 0.068 0.000 1.101 7 Q CA -0.923 54.953 55.803 0.122 0.000 0.833 7 Q CB 0.937 29.734 28.738 0.099 0.000 1.416 7 Q HN -0.133 nan 8.270 nan 0.000 0.451 8 R N 2.171 122.697 120.500 0.043 0.000 2.484 8 R HA 0.122 4.462 4.340 -0.001 0.000 0.293 8 R C -1.909 174.401 176.300 0.018 0.000 1.023 8 R CA -1.010 55.102 56.100 0.021 0.000 1.037 8 R CB -0.078 30.231 30.300 0.014 0.000 0.951 8 R HN 0.358 nan 8.270 nan 0.000 0.418 9 P HA 0.036 nan 4.420 nan 0.000 0.256 9 P C -0.702 176.598 177.300 0.000 0.000 1.688 9 P CA 0.259 63.361 63.100 0.004 0.000 1.162 9 P CB 0.209 31.905 31.700 -0.006 0.000 1.870 10 L N 3.631 124.857 121.223 0.005 0.000 2.357 10 L HA 0.587 4.927 4.340 -0.001 0.000 0.273 10 L C 0.844 177.715 176.870 0.000 0.000 1.080 10 L CA -0.866 53.975 54.840 0.001 0.000 0.803 10 L CB 1.622 43.683 42.059 0.004 0.000 1.174 10 L HN 0.162 nan 8.230 nan 0.000 0.443 11 V N -1.163 118.749 119.914 -0.003 0.000 3.159 11 V HA 0.630 4.750 4.120 -0.001 0.000 0.308 11 V C -0.487 175.605 176.094 -0.003 0.000 1.190 11 V CA -0.574 61.724 62.300 -0.004 0.000 1.037 11 V CB 2.027 33.844 31.823 -0.010 0.000 1.060 11 V HN 0.660 nan 8.190 nan 0.000 0.437 12 T N 4.177 118.730 114.554 -0.001 0.000 2.771 12 T HA 0.736 5.085 4.350 -0.001 0.000 0.281 12 T C -0.090 174.610 174.700 -0.000 0.000 0.982 12 T CA -0.127 61.973 62.100 -0.001 0.000 0.978 12 T CB 0.879 69.748 68.868 0.002 0.000 0.930 12 T HN 0.991 nan 8.240 nan 0.000 0.447 13 I N -0.272 120.296 120.570 -0.004 0.000 2.863 13 I HA 0.776 4.945 4.170 -0.001 0.000 0.311 13 I C -0.491 175.623 176.117 -0.004 0.000 1.026 13 I CA -1.144 60.155 61.300 -0.003 0.000 1.077 13 I CB 1.673 39.669 38.000 -0.007 0.000 1.262 13 I HN 0.158 nan 8.210 nan 0.000 0.461 14 K N 5.382 125.782 120.400 -0.001 0.000 2.394 14 K HA 0.582 4.902 4.320 -0.001 0.000 0.260 14 K C -1.720 174.874 176.600 -0.010 0.000 0.967 14 K CA -0.573 55.711 56.287 -0.004 0.000 0.855 14 K CB 1.486 33.987 32.500 0.002 0.000 1.101 14 K HN 0.856 nan 8.250 nan 0.000 0.433 15 I N 1.603 122.161 120.570 -0.019 0.000 2.586 15 I HA 0.266 4.436 4.170 -0.001 0.000 0.288 15 I C 0.349 176.441 176.117 -0.042 0.000 1.147 15 I CA 0.115 61.397 61.300 -0.030 0.000 1.047 15 I CB 1.491 39.468 38.000 -0.037 0.000 1.244 15 I HN 0.790 nan 8.210 nan 0.000 0.429 16 G N 4.766 113.541 108.800 -0.042 0.000 2.273 16 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.280 16 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.280 16 G C 1.053 175.932 174.900 -0.035 0.000 1.047 16 G CA 0.553 45.624 45.100 -0.048 0.000 0.869 16 G HN 2.082 nan 8.290 nan 0.000 0.502 17 G N -1.969 106.816 108.800 -0.025 0.000 2.234 17 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.260 17 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.260 17 G C 0.390 175.279 174.900 -0.019 0.000 0.987 17 G CA 1.231 46.320 45.100 -0.018 0.000 0.625 17 G HN 1.173 nan 8.290 nan 0.000 0.532 18 Q N -0.351 119.434 119.800 -0.025 0.000 2.222 18 Q HA 0.728 5.067 4.340 -0.001 0.000 0.252 18 Q C -0.041 175.948 176.000 -0.019 0.000 0.926 18 Q CA -0.560 55.229 55.803 -0.023 0.000 0.899 18 Q CB 1.733 30.452 28.738 -0.031 0.000 1.250 18 Q HN 0.330 nan 8.270 nan 0.000 0.441 19 L N 2.338 123.552 121.223 -0.016 0.000 2.296 19 L HA 0.501 4.841 4.340 -0.001 0.000 0.286 19 L C -0.442 176.419 176.870 -0.014 0.000 1.023 19 L CA -0.403 54.430 54.840 -0.012 0.000 0.812 19 L CB 1.066 43.120 42.059 -0.008 0.000 1.223 19 L HN 0.426 nan 8.230 nan 0.000 0.421 20 K N 2.769 123.160 120.400 -0.014 0.000 2.427 20 K HA 0.345 4.664 4.320 -0.001 0.000 0.252 20 K C -1.074 175.519 176.600 -0.011 0.000 0.931 20 K CA -0.792 55.486 56.287 -0.014 0.000 0.793 20 K CB 3.036 35.525 32.500 -0.020 0.000 1.211 20 K HN 0.450 nan 8.250 nan 0.000 0.426 21 E N 1.654 121.849 120.200 -0.010 0.000 2.259 21 E HA 0.455 4.805 4.350 -0.001 0.000 0.281 21 E C -1.339 175.255 176.600 -0.009 0.000 1.027 21 E CA -0.376 56.020 56.400 -0.008 0.000 0.838 21 E CB 1.048 30.744 29.700 -0.005 0.000 1.066 21 E HN 0.631 nan 8.360 nan 0.000 0.401 22 A N 3.886 126.700 122.820 -0.009 0.000 2.566 22 A HA 0.542 4.861 4.320 -0.001 0.000 0.292 22 A C -1.787 175.791 177.584 -0.010 0.000 1.112 22 A CA -0.816 51.215 52.037 -0.011 0.000 0.707 22 A CB 1.280 20.273 19.000 -0.012 0.000 1.302 22 A HN 0.568 nan 8.150 nan 0.000 0.409 23 L N 1.158 122.374 121.223 -0.012 0.000 2.264 23 L HA 0.503 4.842 4.340 -0.001 0.000 0.289 23 L C -0.608 176.253 176.870 -0.016 0.000 1.044 23 L CA -0.280 54.553 54.840 -0.012 0.000 0.807 23 L CB 0.647 42.698 42.059 -0.013 0.000 1.192 23 L HN 0.589 nan 8.230 nan 0.000 0.425 24 L N 5.202 126.415 121.223 -0.017 0.000 2.565 24 L HA 0.165 4.505 4.340 -0.001 0.000 0.275 24 L C -0.325 176.531 176.870 -0.022 0.000 1.137 24 L CA 0.193 55.020 54.840 -0.021 0.000 0.915 24 L CB -0.067 41.978 42.059 -0.023 0.000 1.232 24 L HN 0.590 nan 8.230 nan 0.000 0.473 25 D N 1.875 122.262 120.400 -0.022 0.000 2.461 25 D HA 0.105 4.744 4.640 -0.001 0.000 0.240 25 D C 1.220 177.505 176.300 -0.026 0.000 1.094 25 D CA -0.377 53.608 54.000 -0.025 0.000 0.868 25 D CB 1.474 42.259 40.800 -0.024 0.000 1.062 25 D HN 0.548 nan 8.370 nan 0.000 0.530 26 T N -0.162 114.374 114.554 -0.029 0.000 3.007 26 T HA 0.001 4.351 4.350 -0.001 0.000 0.270 26 T C 1.712 176.395 174.700 -0.029 0.000 1.107 26 T CA 0.750 62.834 62.100 -0.028 0.000 1.118 26 T CB 0.048 68.897 68.868 -0.032 0.000 0.889 26 T HN 0.302 nan 8.240 nan 0.000 0.506 27 G N 0.720 109.500 108.800 -0.033 0.000 2.813 27 G HA2 0.466 4.426 3.960 -0.001 0.000 0.209 27 G HA3 0.466 4.426 3.960 -0.001 0.000 0.209 27 G C 0.519 175.399 174.900 -0.033 0.000 1.150 27 G CA 0.047 45.126 45.100 -0.035 0.000 0.785 27 G HN 0.813 nan 8.290 nan 0.000 0.535 28 A N 0.664 123.467 122.820 -0.028 0.000 2.252 28 A HA 0.503 4.823 4.320 -0.001 0.000 0.309 28 A C 0.779 178.353 177.584 -0.017 0.000 1.285 28 A CA -0.453 51.569 52.037 -0.025 0.000 0.900 28 A CB 0.671 19.658 19.000 -0.023 0.000 1.157 28 A HN 0.058 nan 8.150 nan 0.000 0.536 29 D N 1.100 121.492 120.400 -0.014 0.000 2.097 29 D HA -0.072 4.567 4.640 -0.001 0.000 0.195 29 D C 0.048 176.349 176.300 0.001 0.000 0.989 29 D CA 1.624 55.621 54.000 -0.005 0.000 0.827 29 D CB 0.236 41.035 40.800 -0.001 0.000 0.966 29 D HN 0.610 nan 8.370 nan 0.000 0.456 30 D N -0.600 119.802 120.400 0.003 0.000 2.423 30 D HA 0.219 4.859 4.640 -0.001 0.000 0.235 30 D C -0.376 175.928 176.300 0.007 0.000 1.011 30 D CA -0.328 53.679 54.000 0.011 0.000 0.963 30 D CB 1.737 42.551 40.800 0.022 0.000 1.349 30 D HN -0.237 nan 8.370 nan 0.000 0.508 31 T N 0.641 115.202 114.554 0.012 0.000 2.851 31 T HA 0.333 4.683 4.350 -0.001 0.000 0.298 31 T C 0.017 174.723 174.700 0.011 0.000 0.977 31 T CA -0.238 61.866 62.100 0.007 0.000 1.126 31 T CB 0.537 69.409 68.868 0.008 0.000 0.916 31 T HN 0.025 nan 8.240 nan 0.000 0.529 32 V N 5.671 125.587 119.914 0.002 0.000 2.483 32 V HA 0.519 4.638 4.120 -0.001 0.000 0.297 32 V C -0.277 175.814 176.094 -0.005 0.000 1.027 32 V CA -0.832 61.469 62.300 0.003 0.000 0.855 32 V CB 1.386 33.207 31.823 -0.003 0.000 0.995 32 V HN 0.707 nan 8.190 nan 0.000 0.424 33 L N 3.492 124.711 121.223 -0.007 0.000 2.341 33 L HA 0.619 4.959 4.340 -0.001 0.000 0.267 33 L C 0.532 177.389 176.870 -0.021 0.000 1.009 33 L CA -0.831 53.999 54.840 -0.017 0.000 0.819 33 L CB 2.177 44.221 42.059 -0.026 0.000 1.323 33 L HN 0.797 nan 8.230 nan 0.000 0.425 34 E N 0.825 121.010 120.200 -0.024 0.000 2.425 34 E HA 0.057 4.406 4.350 -0.001 0.000 0.258 34 E C -0.734 175.845 176.600 -0.035 0.000 1.151 34 E CA -0.763 55.622 56.400 -0.026 0.000 0.958 34 E CB 0.517 30.203 29.700 -0.023 0.000 0.968 34 E HN 0.320 nan 8.360 nan 0.000 0.451 35 E N 1.311 121.489 120.200 -0.037 0.000 2.708 35 E HA -0.058 4.292 4.350 -0.001 0.000 0.260 35 E C 0.133 176.701 176.600 -0.055 0.000 0.937 35 E CA 0.985 57.356 56.400 -0.048 0.000 0.953 35 E CB 0.070 29.744 29.700 -0.043 0.000 0.915 35 E HN 0.542 nan 8.360 nan 0.000 0.487 36 M N -0.698 118.858 119.600 -0.073 0.000 2.790 36 M HA 0.298 4.778 4.480 -0.001 0.000 0.272 36 M C -0.871 175.360 176.300 -0.115 0.000 1.168 36 M CA -0.822 54.427 55.300 -0.084 0.000 0.829 36 M CB 1.837 34.384 32.600 -0.089 0.000 1.675 36 M HN 0.112 nan 8.290 nan 0.000 0.505 37 S N 1.433 117.070 115.700 -0.105 0.000 2.499 37 S HA 0.799 5.269 4.470 -0.001 0.000 0.279 37 S C -1.017 173.469 174.600 -0.191 0.000 1.219 37 S CA -0.574 57.558 58.200 -0.114 0.000 1.062 37 S CB 0.349 63.516 63.200 -0.055 0.000 0.978 37 S HN 0.597 nan 8.310 nan 0.000 0.489 38 L N 5.800 126.838 121.223 -0.309 0.000 2.388 38 L HA 0.603 4.943 4.340 -0.001 0.000 0.264 38 L C -2.059 174.684 176.870 -0.212 0.000 0.998 38 L CA -2.064 52.514 54.840 -0.437 0.000 0.817 38 L CB 2.514 43.960 42.059 -1.021 0.000 1.338 38 L HN 0.554 nan 8.230 nan 0.000 0.414 39 P HA 0.486 nan 4.420 nan 0.000 0.281 39 P C -0.172 177.237 177.300 0.181 0.000 1.249 39 P CA 0.158 63.295 63.100 0.062 0.000 0.810 39 P CB 1.680 33.398 31.700 0.030 0.000 1.008 40 G N 1.277 110.211 108.800 0.223 0.000 2.592 40 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.684 40 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.684 40 G C -0.652 174.438 174.900 0.317 0.000 1.291 40 G CA -0.607 44.639 45.100 0.245 0.000 0.891 40 G HN 0.933 nan 8.290 nan 0.000 0.544 41 R N -0.449 120.155 120.500 0.173 0.000 2.543 41 R HA 0.788 5.127 4.340 -0.001 0.000 0.268 41 R C 0.226 176.526 176.300 0.000 0.000 1.067 41 R CA -0.260 55.856 56.100 0.028 0.000 1.142 41 R CB 1.148 31.399 30.300 -0.081 0.000 1.110 41 R HN 1.239 nan 8.270 nan 0.000 0.549 42 W N -0.603 120.537 121.300 -0.266 0.000 3.062 42 W HA 0.549 5.209 4.660 0.001 0.000 0.336 42 W C -1.636 174.732 176.519 -0.252 0.000 1.224 42 W CA -1.260 55.812 57.345 -0.456 0.000 1.159 42 W CB 0.968 29.828 29.460 -1.001 0.000 1.454 42 W HN 0.450 nan 8.180 nan 0.000 0.569 43 K N 2.257 122.711 120.400 0.090 0.000 2.324 43 K HA 0.439 4.759 4.320 -0.001 0.000 0.253 43 K C -2.462 174.286 176.600 0.247 0.000 0.932 43 K CA -1.729 54.585 56.287 0.045 0.000 0.799 43 K CB 2.795 35.297 32.500 0.002 0.000 1.154 43 K HN 0.015 nan 8.250 nan 0.000 0.425 44 P HA 0.112 nan 4.420 nan 0.000 0.275 44 P C -1.200 176.177 177.300 0.128 0.000 1.228 44 P CA -0.211 63.041 63.100 0.253 0.000 0.786 44 P CB 1.002 32.835 31.700 0.221 0.000 0.927 45 K N 1.969 122.434 120.400 0.108 0.000 2.551 45 K HA 0.495 4.814 4.320 -0.001 0.000 0.269 45 K C -1.263 175.393 176.600 0.094 0.000 0.949 45 K CA -0.743 55.596 56.287 0.086 0.000 0.849 45 K CB 1.618 34.166 32.500 0.081 0.000 1.411 45 K HN 0.317 nan 8.250 nan 0.000 0.432 46 M N 5.186 124.854 119.600 0.113 0.000 2.181 46 M HA 0.405 4.884 4.480 -0.001 0.000 0.323 46 M C -0.444 176.031 176.300 0.292 0.000 1.004 46 M CA -0.706 54.704 55.300 0.184 0.000 0.941 46 M CB 0.887 33.563 32.600 0.126 0.000 1.579 46 M HN 0.562 nan 8.290 nan 0.000 0.427 47 I N 0.059 120.781 120.570 0.253 0.000 2.474 47 I HA 0.965 5.134 4.170 -0.001 0.000 0.294 47 I C 0.051 176.077 176.117 -0.153 0.000 1.005 47 I CA -0.758 60.609 61.300 0.112 0.000 1.113 47 I CB 2.094 40.109 38.000 0.025 0.000 1.289 47 I HN 0.631 nan 8.210 nan 0.000 0.436 48 G N 2.729 111.144 108.800 -0.641 0.000 2.448 48 G HA2 0.797 4.756 3.960 -0.001 0.000 0.324 48 G HA3 0.797 4.756 3.960 -0.001 0.000 0.324 48 G C -0.621 173.915 174.900 -0.607 0.000 1.203 48 G CA -0.561 43.754 45.100 -1.309 0.000 0.954 48 G HN 1.099 nan 8.290 nan 0.000 0.480 49 G N -0.440 108.087 108.800 -0.454 0.000 2.772 49 G HA2 0.467 4.426 3.960 -0.001 0.000 0.284 49 G HA3 0.467 4.426 3.960 -0.001 0.000 0.284 49 G C -0.837 173.958 174.900 -0.174 0.000 1.217 49 G CA -0.951 44.005 45.100 -0.241 0.000 0.831 49 G HN 0.701 nan 8.290 nan 0.000 0.523 50 I N 1.734 122.240 120.570 -0.106 0.000 2.598 50 I HA 0.321 4.490 4.170 -0.001 0.000 0.284 50 I C 1.503 177.586 176.117 -0.056 0.000 1.140 50 I CA 1.924 63.183 61.300 -0.068 0.000 1.420 50 I CB 0.772 38.743 38.000 -0.049 0.000 1.387 50 I HN 1.184 nan 8.210 nan 0.000 0.553 51 G N 3.671 112.450 108.800 -0.035 0.000 2.194 51 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.236 51 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.236 51 G C 0.493 175.395 174.900 0.003 0.000 0.987 51 G CA -0.175 44.917 45.100 -0.014 0.000 0.635 51 G HN 1.514 nan 8.290 nan 0.000 0.520 52 G N -1.356 107.430 108.800 -0.024 0.000 2.342 52 G HA2 0.389 4.349 3.960 -0.001 0.000 0.220 52 G HA3 0.389 4.349 3.960 -0.001 0.000 0.220 52 G C -0.551 174.319 174.900 -0.049 0.000 1.243 52 G CA -0.160 44.969 45.100 0.048 0.000 1.083 52 G HN 1.095 nan 8.290 nan 0.000 0.500 53 F N 0.736 120.687 119.950 0.001 0.000 2.470 53 F HA 0.819 5.345 4.527 -0.001 0.000 0.329 53 F C 1.039 176.840 175.800 0.002 0.000 1.072 53 F CA -0.357 57.645 58.000 0.003 0.000 0.989 53 F CB 1.776 40.779 39.000 0.004 0.000 1.193 53 F HN 0.644 nan 8.300 nan 0.000 0.481 54 I N -0.757 119.923 120.570 0.183 0.000 2.828 54 I HA 0.563 4.732 4.170 -0.001 0.000 0.302 54 I C -1.119 175.065 176.117 0.111 0.000 1.101 54 I CA -1.132 60.233 61.300 0.107 0.000 1.031 54 I CB 2.210 40.238 38.000 0.047 0.000 1.231 54 I HN 0.458 nan 8.210 nan 0.000 0.427 55 K N 4.320 124.764 120.400 0.074 0.000 2.201 55 K HA 0.687 5.007 4.320 -0.001 0.000 0.278 55 K C -0.832 175.788 176.600 0.034 0.000 1.027 55 K CA -0.568 55.756 56.287 0.062 0.000 0.909 55 K CB 1.483 34.012 32.500 0.048 0.000 1.062 55 K HN 0.691 nan 8.250 nan 0.000 0.465 56 V N 0.650 120.585 119.914 0.035 0.000 3.160 56 V HA 0.621 4.740 4.120 -0.001 0.000 0.310 56 V C -1.119 174.968 176.094 -0.011 0.000 1.181 56 V CA -1.271 61.031 62.300 0.004 0.000 1.047 56 V CB 1.847 33.684 31.823 0.024 0.000 1.068 56 V HN 0.771 nan 8.190 nan 0.000 0.441 57 R N 1.592 122.041 120.500 -0.084 0.000 2.295 57 R HA 0.477 4.817 4.340 -0.001 0.000 0.324 57 R C -0.695 175.580 176.300 -0.041 0.000 0.968 57 R CA -0.444 55.553 56.100 -0.171 0.000 0.837 57 R CB 1.862 31.752 30.300 -0.684 0.000 1.133 57 R HN 0.896 nan 8.270 nan 0.000 0.450 58 Q N 3.487 123.298 119.800 0.018 0.000 2.322 58 Q HA 0.185 4.525 4.340 -0.001 0.000 0.256 58 Q C -1.428 174.564 176.000 -0.013 0.000 0.960 58 Q CA -0.341 55.492 55.803 0.051 0.000 0.934 58 Q CB 0.653 29.432 28.738 0.068 0.000 1.200 58 Q HN 0.510 nan 8.270 nan 0.000 0.435 59 Y N 2.736 123.101 120.300 0.108 0.000 2.335 59 Y HA 0.316 4.866 4.550 -0.001 0.000 0.338 59 Y C -0.145 175.798 175.900 0.072 0.000 0.977 59 Y CA -0.767 57.399 58.100 0.110 0.000 1.114 59 Y CB 1.473 39.980 38.460 0.079 0.000 1.182 59 Y HN 0.589 nan 8.280 nan 0.000 0.463 60 D N 2.449 122.970 120.400 0.202 0.000 2.326 60 D HA 0.160 4.800 4.640 -0.001 0.000 0.251 60 D C -0.345 176.025 176.300 0.118 0.000 1.023 60 D CA -0.331 53.746 54.000 0.128 0.000 0.966 60 D CB 1.120 41.971 40.800 0.084 0.000 1.156 60 D HN 0.446 nan 8.370 nan 0.000 0.494 61 Q N 0.076 119.924 119.800 0.081 0.000 2.452 61 Q HA -0.161 4.178 4.340 -0.001 0.000 0.318 61 Q C -0.621 175.416 176.000 0.062 0.000 1.386 61 Q CA 0.674 56.515 55.803 0.063 0.000 0.872 61 Q CB -1.319 27.452 28.738 0.056 0.000 1.151 61 Q HN 0.403 nan 8.270 nan 0.000 0.417 62 I N 0.938 121.542 120.570 0.057 0.000 2.359 62 I HA 0.259 4.428 4.170 -0.001 0.000 0.294 62 I C 0.714 176.843 176.117 0.021 0.000 0.987 62 I CA -1.199 60.122 61.300 0.034 0.000 1.225 62 I CB 1.247 39.261 38.000 0.022 0.000 1.366 62 I HN 0.218 nan 8.210 nan 0.000 0.466 63 L N 8.333 129.563 121.223 0.012 0.000 2.319 63 L HA 0.458 4.797 4.340 -0.001 0.000 0.280 63 L C -0.464 176.409 176.870 0.005 0.000 1.099 63 L CA 0.578 55.425 54.840 0.011 0.000 0.828 63 L CB 0.126 42.191 42.059 0.010 0.000 1.150 63 L HN 0.370 nan 8.230 nan 0.000 0.442 64 I N 4.238 124.815 120.570 0.011 0.000 2.730 64 I HA 0.428 4.597 4.170 -0.001 0.000 0.298 64 I C -0.735 175.393 176.117 0.019 0.000 1.089 64 I CA -0.704 60.601 61.300 0.008 0.000 1.041 64 I CB 2.239 40.243 38.000 0.005 0.000 1.235 64 I HN 0.552 nan 8.210 nan 0.000 0.423 65 E N 5.961 126.173 120.200 0.019 0.000 2.218 65 E HA 0.622 4.971 4.350 -0.001 0.000 0.263 65 E C -1.330 175.290 176.600 0.034 0.000 0.879 65 E CA -0.435 55.986 56.400 0.034 0.000 0.762 65 E CB 2.661 32.378 29.700 0.029 0.000 1.166 65 E HN 0.377 nan 8.360 nan 0.000 0.415 66 I N 1.869 122.469 120.570 0.049 0.000 2.499 66 I HA 0.182 4.352 4.170 -0.001 0.000 0.288 66 I C -0.023 176.139 176.117 0.075 0.000 1.048 66 I CA -0.992 60.325 61.300 0.029 0.000 1.062 66 I CB 1.744 39.732 38.000 -0.021 0.000 1.238 66 I HN 0.760 nan 8.210 nan 0.000 0.426 67 C N 4.239 123.585 119.300 0.076 0.000 4.331 67 C HA -0.163 4.297 4.460 -0.001 0.000 0.293 67 C C 1.541 176.680 174.990 0.247 0.000 1.436 67 C CA 0.600 59.695 59.018 0.129 0.000 1.993 67 C CB -2.592 25.195 27.740 0.080 0.000 1.266 67 C HN 1.374 nan 8.230 nan 0.000 0.795 68 G N -1.768 107.136 108.800 0.175 0.000 2.194 68 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.236 68 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.236 68 G C -0.335 174.594 174.900 0.048 0.000 0.987 68 G CA 0.455 45.606 45.100 0.086 0.000 0.635 68 G HN 0.847 nan 8.290 nan 0.000 0.520 69 H N 0.587 119.658 119.070 0.002 0.000 2.502 69 H HA 0.678 5.233 4.556 -0.001 0.000 0.327 69 H C -0.005 175.324 175.328 0.002 0.000 1.099 69 H CA -0.173 55.877 56.048 0.003 0.000 1.323 69 H CB 1.137 30.901 29.762 0.003 0.000 1.450 69 H HN 0.119 nan 8.280 nan 0.000 0.502 70 K N 1.798 122.260 120.400 0.104 0.000 2.334 70 K HA 0.676 4.995 4.320 -0.001 0.000 0.265 70 K C -0.722 175.914 176.600 0.059 0.000 1.039 70 K CA -0.393 55.931 56.287 0.062 0.000 0.920 70 K CB 1.494 34.013 32.500 0.032 0.000 1.160 70 K HN 0.700 nan 8.250 nan 0.000 0.451 71 A N 2.932 125.783 122.820 0.051 0.000 2.384 71 A HA 0.799 5.118 4.320 -0.001 0.000 0.312 71 A C -1.044 176.557 177.584 0.029 0.000 1.113 71 A CA -0.729 51.332 52.037 0.040 0.000 0.779 71 A CB 0.663 19.685 19.000 0.037 0.000 1.307 71 A HN 0.554 nan 8.150 nan 0.000 0.436 72 I N 0.398 120.985 120.570 0.028 0.000 2.493 72 I HA 0.743 4.912 4.170 -0.001 0.000 0.298 72 I C 0.708 176.842 176.117 0.028 0.000 0.998 72 I CA 0.413 61.729 61.300 0.027 0.000 1.137 72 I CB 2.058 40.075 38.000 0.028 0.000 1.310 72 I HN 0.968 nan 8.210 nan 0.000 0.445 73 G N 2.532 111.351 108.800 0.032 0.000 2.488 73 G HA2 0.454 4.413 3.960 -0.001 0.000 0.301 73 G HA3 0.454 4.413 3.960 -0.001 0.000 0.301 73 G C -1.415 173.514 174.900 0.049 0.000 1.339 73 G CA -0.592 44.529 45.100 0.035 0.000 0.803 73 G HN 0.387 nan 8.290 nan 0.000 0.482 74 T N 0.140 114.725 114.554 0.052 0.000 2.897 74 T HA 0.537 4.887 4.350 -0.001 0.000 0.294 74 T C -0.273 174.470 174.700 0.072 0.000 1.004 74 T CA -0.048 62.095 62.100 0.072 0.000 1.106 74 T CB 1.378 70.284 68.868 0.064 0.000 0.949 74 T HN 0.536 nan 8.240 nan 0.000 0.520 75 V N 4.852 124.830 119.914 0.106 0.000 2.483 75 V HA 0.400 4.520 4.120 -0.001 0.000 0.297 75 V C -0.372 175.807 176.094 0.141 0.000 1.027 75 V CA -0.857 61.497 62.300 0.090 0.000 0.855 75 V CB 1.574 33.426 31.823 0.049 0.000 0.995 75 V HN 0.710 nan 8.190 nan 0.000 0.424 76 L N 5.344 126.622 121.223 0.092 0.000 2.264 76 L HA 0.619 4.958 4.340 -0.001 0.000 0.289 76 L C -0.515 176.395 176.870 0.066 0.000 1.044 76 L CA -0.680 54.214 54.840 0.090 0.000 0.807 76 L CB 1.632 43.724 42.059 0.055 0.000 1.192 76 L HN 0.343 nan 8.230 nan 0.000 0.425 77 V N 2.708 122.671 119.914 0.080 0.000 2.398 77 V HA 0.907 5.027 4.120 -0.001 0.000 0.286 77 V C 0.484 176.569 176.094 -0.015 0.000 1.026 77 V CA -0.192 62.122 62.300 0.024 0.000 0.868 77 V CB 1.258 33.098 31.823 0.028 0.000 0.982 77 V HN 0.995 nan 8.190 nan 0.000 0.443 78 G N 5.056 113.844 108.800 -0.021 0.000 2.489 78 G HA2 0.462 4.421 3.960 -0.001 0.000 0.305 78 G HA3 0.462 4.421 3.960 -0.001 0.000 0.305 78 G C -3.072 171.817 174.900 -0.020 0.000 1.311 78 G CA -0.540 44.545 45.100 -0.026 0.000 0.813 78 G HN 0.389 nan 8.290 nan 0.000 0.480 79 P HA 0.166 nan 4.420 nan 0.000 0.228 79 P C 0.215 177.510 177.300 -0.007 0.000 1.748 79 P CA 0.310 63.404 63.100 -0.010 0.000 0.909 79 P CB -0.194 31.503 31.700 -0.005 0.000 1.882 80 T N 2.077 116.625 114.554 -0.010 0.000 2.869 80 T HA 0.243 4.593 4.350 -0.001 0.000 0.295 80 T C -0.834 173.859 174.700 -0.012 0.000 0.987 80 T CA -1.769 60.324 62.100 -0.011 0.000 1.109 80 T CB 0.618 69.478 68.868 -0.013 0.000 0.932 80 T HN 0.100 nan 8.240 nan 0.000 0.518 81 P HA 0.101 nan 4.420 nan 0.000 0.223 81 P C 0.181 177.474 177.300 -0.012 0.000 1.151 81 P CA 0.399 63.492 63.100 -0.011 0.000 0.787 81 P CB 0.298 31.991 31.700 -0.011 0.000 0.788 82 V N 0.362 120.267 119.914 -0.014 0.000 2.888 82 V HA 0.346 4.466 4.120 -0.001 0.000 0.309 82 V C -1.338 174.748 176.094 -0.014 0.000 1.114 82 V CA -1.054 61.238 62.300 -0.013 0.000 0.940 82 V CB 2.209 34.025 31.823 -0.013 0.000 1.021 82 V HN -0.148 nan 8.190 nan 0.000 0.426 83 N N 3.796 122.488 118.700 -0.014 0.000 2.497 83 N HA 0.462 5.202 4.740 -0.001 0.000 0.271 83 N C -0.504 174.998 175.510 -0.014 0.000 1.142 83 N CA 0.097 53.138 53.050 -0.014 0.000 0.965 83 N CB 1.577 40.055 38.487 -0.015 0.000 1.077 83 N HN 0.776 nan 8.380 nan 0.000 0.462 84 V N -0.200 119.706 119.914 -0.014 0.000 2.789 84 V HA 0.547 4.667 4.120 -0.001 0.000 0.311 84 V C -0.398 175.689 176.094 -0.013 0.000 1.073 84 V CA -1.004 61.287 62.300 -0.015 0.000 0.921 84 V CB 2.059 33.871 31.823 -0.018 0.000 1.009 84 V HN 0.285 nan 8.190 nan 0.000 0.426 85 I N 4.370 124.931 120.570 -0.014 0.000 2.304 85 I HA 0.566 4.735 4.170 -0.001 0.000 0.291 85 I C 1.122 177.231 176.117 -0.014 0.000 1.018 85 I CA 0.423 61.715 61.300 -0.013 0.000 1.260 85 I CB 0.735 38.725 38.000 -0.017 0.000 1.390 85 I HN 0.990 nan 8.210 nan 0.000 0.475 86 G N 5.848 114.642 108.800 -0.009 0.000 2.588 86 G HA2 0.302 4.261 3.960 -0.001 0.000 0.281 86 G HA3 0.302 4.261 3.960 -0.001 0.000 0.281 86 G C 0.954 175.849 174.900 -0.009 0.000 1.236 86 G CA -0.489 44.606 45.100 -0.009 0.000 0.969 86 G HN 0.601 nan 8.290 nan 0.000 0.504 87 R N -0.280 120.215 120.500 -0.008 0.000 2.127 87 R HA -0.138 4.202 4.340 -0.001 0.000 0.238 87 R C 2.313 178.612 176.300 -0.002 0.000 1.134 87 R CA 1.172 57.268 56.100 -0.007 0.000 0.975 87 R CB -0.265 30.032 30.300 -0.006 0.000 0.865 87 R HN 0.679 nan 8.270 nan 0.000 0.447 88 N N 1.116 119.817 118.700 0.003 0.000 2.137 88 N HA -0.214 4.525 4.740 -0.001 0.000 0.190 88 N C 1.589 177.104 175.510 0.007 0.000 1.017 88 N CA 1.368 54.423 53.050 0.009 0.000 0.859 88 N CB 0.085 38.581 38.487 0.015 0.000 1.002 88 N HN 0.169 nan 8.380 nan 0.000 0.428 89 L N 0.536 121.761 121.223 0.002 0.000 2.316 89 L HA 0.233 4.572 4.340 -0.001 0.000 0.207 89 L C 2.474 179.336 176.870 -0.012 0.000 1.070 89 L CA 0.626 55.465 54.840 -0.001 0.000 0.820 89 L CB -0.383 41.675 42.059 -0.002 0.000 0.992 89 L HN 0.067 nan 8.230 nan 0.000 0.466 90 M N -0.634 118.956 119.600 -0.018 0.000 2.149 90 M HA -0.199 4.280 4.480 -0.001 0.000 0.261 90 M C 2.097 178.382 176.300 -0.025 0.000 1.064 90 M CA 2.198 57.481 55.300 -0.029 0.000 1.102 90 M CB -0.756 31.828 32.600 -0.027 0.000 1.369 90 M HN 0.527 nan 8.290 nan 0.000 0.408 91 T N -1.837 112.710 114.554 -0.011 0.000 2.788 91 T HA -0.157 4.193 4.350 -0.001 0.000 0.268 91 T C 1.721 176.420 174.700 -0.001 0.000 1.044 91 T CA 0.906 63.004 62.100 -0.005 0.000 1.139 91 T CB -0.339 68.530 68.868 0.002 0.000 0.867 91 T HN 0.316 nan 8.240 nan 0.000 0.454 92 Q N 1.451 121.252 119.800 0.001 0.000 2.226 92 Q HA 0.070 4.409 4.340 -0.001 0.000 0.204 92 Q C 2.350 178.359 176.000 0.015 0.000 0.975 92 Q CA 1.153 56.963 55.803 0.012 0.000 0.866 92 Q CB -0.520 28.228 28.738 0.016 0.000 0.915 92 Q HN 0.917 nan 8.270 nan 0.000 0.440 93 I N -4.341 116.216 120.570 -0.022 0.000 3.928 93 I HA 0.395 4.565 4.170 -0.001 0.000 0.335 93 I C 0.744 176.829 176.117 -0.053 0.000 1.325 93 I CA 0.413 61.673 61.300 -0.068 0.000 1.107 93 I CB -0.115 37.741 38.000 -0.240 0.000 1.014 93 I HN 0.097 nan 8.210 nan 0.000 0.400 94 G N 2.411 111.201 108.800 -0.017 0.000 2.221 94 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.265 94 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.265 94 G C 0.033 174.922 174.900 -0.018 0.000 1.041 94 G CA 0.492 45.589 45.100 -0.006 0.000 0.807 94 G HN 0.580 nan 8.290 nan 0.000 0.502 95 M N 1.558 121.138 119.600 -0.032 0.000 2.211 95 M HA 0.565 5.045 4.480 -0.001 0.000 0.356 95 M C 0.819 177.111 176.300 -0.013 0.000 1.216 95 M CA 0.664 55.946 55.300 -0.031 0.000 1.134 95 M CB 0.785 33.359 32.600 -0.045 0.000 1.564 95 M HN 0.579 nan 8.290 nan 0.000 0.463 96 T N 2.364 116.915 114.554 -0.005 0.000 2.864 96 T HA 0.602 4.952 4.350 -0.001 0.000 0.299 96 T C -0.772 173.937 174.700 0.016 0.000 1.166 96 T CA -1.082 61.023 62.100 0.008 0.000 1.007 96 T CB 1.135 70.011 68.868 0.015 0.000 1.219 96 T HN 0.623 nan 8.240 nan 0.000 0.506 97 L N 1.916 123.159 121.223 0.032 0.000 2.307 97 L HA 0.570 4.910 4.340 -0.001 0.000 0.282 97 L C 0.056 176.994 176.870 0.114 0.000 1.051 97 L CA -0.820 54.050 54.840 0.050 0.000 0.804 97 L CB 1.006 43.084 42.059 0.033 0.000 1.197 97 L HN 0.679 nan 8.230 nan 0.000 0.431 98 N N 3.211 121.991 118.700 0.133 0.000 2.242 98 N HA 0.665 5.405 4.740 -0.001 0.000 0.292 98 N C -1.248 174.425 175.510 0.273 0.000 1.125 98 N CA -0.359 52.789 53.050 0.163 0.000 0.783 98 N CB 3.014 41.532 38.487 0.051 0.000 1.558 98 N HN 0.379 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574