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 3ggv_1_H DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 0.257 120.066 119.800 0.015 0.000 2.275 2 Q HA 0.655 4.995 4.340 0.000 0.000 0.266 2 Q C -1.429 174.587 176.000 0.027 0.000 1.002 2 Q CA -0.444 55.370 55.803 0.018 0.000 0.761 2 Q CB 1.534 30.286 28.738 0.024 0.000 1.255 2 Q HN 0.289 nan 8.270 nan 0.000 0.446 3 I N 2.755 123.339 120.570 0.023 0.000 2.406 3 I HA 0.298 4.468 4.170 0.000 0.000 0.290 3 I C 0.537 176.674 176.117 0.034 0.000 0.999 3 I CA -0.363 60.955 61.300 0.030 0.000 1.124 3 I CB 1.994 40.003 38.000 0.016 0.000 1.289 3 I HN 0.538 nan 8.210 nan 0.000 0.441 4 T N 3.512 118.105 114.554 0.065 0.000 2.824 4 T HA 0.559 4.909 4.350 0.000 0.000 0.277 4 T C 0.353 175.058 174.700 0.008 0.000 0.975 4 T CA -0.606 61.532 62.100 0.063 0.000 0.966 4 T CB 1.120 70.124 68.868 0.226 0.000 1.054 4 T HN 0.448 nan 8.240 nan 0.000 0.533 5 L N -0.569 120.571 121.223 -0.138 0.000 3.202 5 L HA 0.347 4.687 4.340 0.000 0.000 0.278 5 L C 0.899 177.651 176.870 -0.197 0.000 1.268 5 L CA -0.547 54.200 54.840 -0.155 0.000 1.034 5 L CB -0.112 41.833 42.059 -0.190 0.000 1.407 5 L HN 0.743 nan 8.230 nan 0.000 0.581 6 W N 0.644 121.941 121.300 -0.005 0.000 2.388 6 W HA -0.025 4.635 4.660 0.000 0.000 0.294 6 W C 1.167 177.682 176.519 -0.007 0.000 1.212 6 W CA 0.485 57.826 57.345 -0.007 0.000 1.271 6 W CB 0.135 29.593 29.460 -0.005 0.000 1.126 6 W HN 0.201 nan 8.180 nan 0.000 0.535 7 Q N -0.372 119.549 119.800 0.202 0.000 2.359 7 Q HA 0.409 4.749 4.340 0.000 0.000 0.275 7 Q C -0.373 175.660 176.000 0.055 0.000 1.082 7 Q CA -1.198 54.672 55.803 0.112 0.000 0.849 7 Q CB 1.566 30.365 28.738 0.102 0.000 1.377 7 Q HN -0.168 nan 8.270 nan 0.000 0.452 8 R N 2.072 122.592 120.500 0.034 0.000 2.538 8 R HA 0.035 4.376 4.340 0.000 0.000 0.282 8 R C -1.888 174.420 176.300 0.013 0.000 1.009 8 R CA -0.850 55.258 56.100 0.014 0.000 1.063 8 R CB -0.037 30.268 30.300 0.009 0.000 0.945 8 R HN 0.302 nan 8.270 nan 0.000 0.414 9 P HA -0.013 nan 4.420 nan 0.000 0.237 9 P C -0.721 176.580 177.300 0.003 0.000 1.701 9 P CA 0.269 63.371 63.100 0.004 0.000 0.955 9 P CB -0.028 31.668 31.700 -0.006 0.000 1.937 10 L N 0.909 122.136 121.223 0.007 0.000 2.313 10 L HA 0.331 4.671 4.340 0.000 0.000 0.282 10 L C 0.820 177.695 176.870 0.007 0.000 1.092 10 L CA -0.119 54.724 54.840 0.005 0.000 0.831 10 L CB 1.084 43.146 42.059 0.006 0.000 1.159 10 L HN 0.026 nan 8.230 nan 0.000 0.442 11 V N 2.270 122.187 119.914 0.005 0.000 3.156 11 V HA 0.609 4.729 4.120 0.000 0.000 0.311 11 V C -0.205 175.893 176.094 0.006 0.000 1.208 11 V CA -0.413 61.892 62.300 0.007 0.000 1.063 11 V CB 2.965 34.793 31.823 0.008 0.000 1.098 11 V HN 0.823 nan 8.190 nan 0.000 0.452 12 T N 3.144 117.704 114.554 0.009 0.000 2.875 12 T HA 0.720 5.070 4.350 0.000 0.000 0.284 12 T C -0.328 174.377 174.700 0.009 0.000 0.995 12 T CA -0.216 61.888 62.100 0.007 0.000 1.060 12 T CB 0.965 69.838 68.868 0.009 0.000 0.967 12 T HN 0.900 nan 8.240 nan 0.000 0.476 13 I N -1.628 118.945 120.570 0.004 0.000 2.934 13 I HA 0.731 4.901 4.170 0.000 0.000 0.306 13 I C -0.980 175.137 176.117 -0.000 0.000 1.110 13 I CA -1.357 59.946 61.300 0.004 0.000 1.019 13 I CB 2.507 40.507 38.000 -0.000 0.000 1.227 13 I HN 0.411 nan 8.210 nan 0.000 0.434 14 K N 4.488 124.888 120.400 0.000 0.000 2.450 14 K HA 0.714 5.034 4.320 0.000 0.000 0.257 14 K C -1.675 174.919 176.600 -0.010 0.000 0.953 14 K CA -0.567 55.717 56.287 -0.005 0.000 0.844 14 K CB 1.633 34.132 32.500 -0.002 0.000 1.103 14 K HN 0.656 nan 8.250 nan 0.000 0.429 15 I N 0.537 121.095 120.570 -0.019 0.000 2.582 15 I HA 0.335 4.505 4.170 0.000 0.000 0.292 15 I C 0.803 176.900 176.117 -0.034 0.000 1.066 15 I CA -0.878 60.404 61.300 -0.029 0.000 1.053 15 I CB 2.092 40.066 38.000 -0.043 0.000 1.241 15 I HN 0.724 nan 8.210 nan 0.000 0.421 16 G N 3.718 112.498 108.800 -0.035 0.000 2.422 16 G HA2 0.014 3.974 3.960 0.000 0.000 0.301 16 G HA3 0.014 3.974 3.960 0.000 0.000 0.301 16 G C 1.026 175.912 174.900 -0.024 0.000 0.981 16 G CA 0.808 45.888 45.100 -0.034 0.000 0.994 16 G HN 1.979 nan 8.290 nan 0.000 0.514 17 G N -1.962 106.827 108.800 -0.018 0.000 2.179 17 G HA2 -0.224 3.736 3.960 0.000 0.000 0.257 17 G HA3 -0.224 3.736 3.960 0.000 0.000 0.257 17 G C 0.124 175.016 174.900 -0.014 0.000 1.010 17 G CA 1.115 46.206 45.100 -0.013 0.000 0.736 17 G HN 1.215 nan 8.290 nan 0.000 0.513 18 Q N -0.944 118.846 119.800 -0.017 0.000 2.375 18 Q HA 0.642 4.982 4.340 0.000 0.000 0.271 18 Q C 0.177 176.169 176.000 -0.014 0.000 1.074 18 Q CA -0.954 54.839 55.803 -0.016 0.000 0.808 18 Q CB 2.016 30.742 28.738 -0.020 0.000 1.327 18 Q HN 0.268 nan 8.270 nan 0.000 0.441 19 L N 2.785 124.002 121.223 -0.010 0.000 2.361 19 L HA 0.356 4.696 4.340 0.000 0.000 0.278 19 L C 0.109 176.973 176.870 -0.010 0.000 1.113 19 L CA 0.131 54.966 54.840 -0.008 0.000 0.849 19 L CB 0.107 42.163 42.059 -0.005 0.000 1.155 19 L HN 0.424 nan 8.230 nan 0.000 0.452 20 K N 2.960 123.354 120.400 -0.010 0.000 2.352 20 K HA 0.436 4.756 4.320 0.000 0.000 0.240 20 K C -0.851 175.744 176.600 -0.008 0.000 1.017 20 K CA -0.818 55.462 56.287 -0.012 0.000 0.851 20 K CB 2.794 35.283 32.500 -0.018 0.000 1.261 20 K HN 0.519 nan 8.250 nan 0.000 0.451 21 E N 0.805 121.000 120.200 -0.008 0.000 2.158 21 E HA 0.544 4.894 4.350 0.000 0.000 0.271 21 E C -1.687 174.909 176.600 -0.007 0.000 0.911 21 E CA -0.722 55.675 56.400 -0.005 0.000 0.767 21 E CB 1.676 31.374 29.700 -0.003 0.000 1.120 21 E HN 0.625 nan 8.360 nan 0.000 0.405 22 A N 4.176 126.993 122.820 -0.006 0.000 2.401 22 A HA 0.532 4.852 4.320 0.000 0.000 0.310 22 A C -1.341 176.239 177.584 -0.007 0.000 1.075 22 A CA -0.844 51.188 52.037 -0.008 0.000 0.746 22 A CB 1.370 20.365 19.000 -0.009 0.000 1.277 22 A HN 0.655 nan 8.150 nan 0.000 0.425 23 L N 1.462 122.679 121.223 -0.010 0.000 2.305 23 L HA 0.526 4.866 4.340 0.000 0.000 0.281 23 L C -0.878 175.985 176.870 -0.012 0.000 1.085 23 L CA -0.323 54.511 54.840 -0.010 0.000 0.813 23 L CB 0.810 42.862 42.059 -0.012 0.000 1.157 23 L HN 0.548 nan 8.230 nan 0.000 0.436 24 L N 5.328 126.544 121.223 -0.012 0.000 2.356 24 L HA 0.298 4.638 4.340 0.000 0.000 0.282 24 L C -0.429 176.431 176.870 -0.017 0.000 1.132 24 L CA 0.380 55.212 54.840 -0.015 0.000 0.923 24 L CB -0.216 41.834 42.059 -0.015 0.000 1.278 24 L HN 0.542 nan 8.230 nan 0.000 0.436 25 D N 0.862 121.251 120.400 -0.018 0.000 2.373 25 D HA 0.155 4.795 4.640 0.000 0.000 0.227 25 D C 1.222 177.511 176.300 -0.019 0.000 1.091 25 D CA -0.068 53.919 54.000 -0.020 0.000 0.840 25 D CB 1.400 42.186 40.800 -0.023 0.000 1.060 25 D HN 0.567 nan 8.370 nan 0.000 0.502 26 T N 0.005 114.548 114.554 -0.018 0.000 2.985 26 T HA 0.057 4.407 4.350 0.000 0.000 0.266 26 T C 1.601 176.292 174.700 -0.014 0.000 1.076 26 T CA 0.440 62.532 62.100 -0.013 0.000 1.135 26 T CB 0.057 68.921 68.868 -0.008 0.000 0.890 26 T HN 0.323 nan 8.240 nan 0.000 0.480 27 G N 0.825 109.614 108.800 -0.020 0.000 3.327 27 G HA2 0.545 4.505 3.960 0.000 0.000 0.240 27 G HA3 0.545 4.505 3.960 0.000 0.000 0.240 27 G C 0.203 175.086 174.900 -0.027 0.000 1.222 27 G CA -0.085 45.001 45.100 -0.023 0.000 0.871 27 G HN 0.796 nan 8.290 nan 0.000 0.525 28 A N -0.018 122.787 122.820 -0.024 0.000 2.318 28 A HA 0.583 4.903 4.320 0.000 0.000 0.317 28 A C 0.375 177.948 177.584 -0.019 0.000 1.159 28 A CA -0.522 51.499 52.037 -0.027 0.000 0.799 28 A CB 1.224 20.207 19.000 -0.027 0.000 1.194 28 A HN 0.077 nan 8.150 nan 0.000 0.479 29 D N 0.744 121.133 120.400 -0.019 0.000 2.103 29 D HA 0.001 4.641 4.640 0.000 0.000 0.199 29 D C -0.118 176.179 176.300 -0.005 0.000 0.978 29 D CA 1.575 55.569 54.000 -0.010 0.000 0.829 29 D CB 0.195 40.991 40.800 -0.007 0.000 0.981 29 D HN 0.588 nan 8.370 nan 0.000 0.464 30 D N -0.748 119.648 120.400 -0.008 0.000 2.272 30 D HA 0.281 4.921 4.640 0.000 0.000 0.247 30 D C -0.414 175.884 176.300 -0.004 0.000 0.990 30 D CA -0.257 53.743 54.000 0.000 0.000 0.931 30 D CB 1.439 42.241 40.800 0.004 0.000 1.195 30 D HN -0.240 nan 8.370 nan 0.000 0.477 31 T N 0.532 115.088 114.554 0.004 0.000 2.771 31 T HA 0.398 4.748 4.350 0.000 0.000 0.291 31 T C -0.441 174.260 174.700 0.002 0.000 0.954 31 T CA -0.405 61.695 62.100 0.001 0.000 1.045 31 T CB 0.737 69.608 68.868 0.004 0.000 0.917 31 T HN 0.125 nan 8.240 nan 0.000 0.484 32 V N 6.705 126.615 119.914 -0.008 0.000 2.531 32 V HA 0.646 4.766 4.120 0.000 0.000 0.301 32 V C -1.020 175.064 176.094 -0.017 0.000 1.034 32 V CA -0.776 61.518 62.300 -0.010 0.000 0.865 32 V CB 1.034 32.845 31.823 -0.020 0.000 0.995 32 V HN 0.770 nan 8.190 nan 0.000 0.424 33 L N 4.638 125.850 121.223 -0.019 0.000 2.332 33 L HA 0.633 4.973 4.340 0.000 0.000 0.269 33 L C 0.441 177.290 176.870 -0.034 0.000 1.016 33 L CA -0.888 53.935 54.840 -0.029 0.000 0.809 33 L CB 1.950 43.986 42.059 -0.038 0.000 1.280 33 L HN 0.648 nan 8.230 nan 0.000 0.447 34 E N 0.549 120.728 120.200 -0.035 0.000 2.404 34 E HA -0.001 4.349 4.350 0.000 0.000 0.261 34 E C -0.524 176.049 176.600 -0.044 0.000 1.074 34 E CA -0.321 56.057 56.400 -0.036 0.000 0.917 34 E CB 0.477 30.159 29.700 -0.030 0.000 0.965 34 E HN 0.335 nan 8.360 nan 0.000 0.433 35 E N 1.860 122.033 120.200 -0.044 0.000 3.311 35 E HA -0.128 4.222 4.350 0.000 0.000 0.264 35 E C -0.512 176.059 176.600 -0.049 0.000 0.875 35 E CA 1.307 57.678 56.400 -0.048 0.000 0.969 35 E CB -0.118 29.559 29.700 -0.038 0.000 0.910 35 E HN 0.417 nan 8.360 nan 0.000 0.548 36 M N 0.422 119.987 119.600 -0.059 0.000 3.122 36 M HA 0.319 4.799 4.480 0.000 0.000 0.267 36 M C -1.464 174.784 176.300 -0.086 0.000 0.971 36 M CA -0.884 54.377 55.300 -0.065 0.000 0.788 36 M CB 1.110 33.665 32.600 -0.076 0.000 1.611 36 M HN 0.195 nan 8.290 nan 0.000 0.560 37 S N 1.113 116.765 115.700 -0.080 0.000 2.501 37 S HA 0.945 5.415 4.470 0.000 0.000 0.301 37 S C -1.011 173.493 174.600 -0.160 0.000 1.096 37 S CA -0.737 57.412 58.200 -0.084 0.000 1.063 37 S CB 1.590 64.792 63.200 0.003 0.000 1.042 37 S HN 0.603 nan 8.310 nan 0.000 0.494 38 L N 1.498 122.558 121.223 -0.270 0.000 2.376 38 L HA 0.683 5.023 4.340 0.000 0.000 0.258 38 L C -2.351 174.435 176.870 -0.140 0.000 1.013 38 L CA -1.878 52.782 54.840 -0.300 0.000 0.822 38 L CB 0.443 42.142 42.059 -0.599 0.000 1.388 38 L HN 0.471 nan 8.230 nan 0.000 0.413 39 P HA 0.335 nan 4.420 nan 0.000 0.270 39 P C 0.258 177.661 177.300 0.172 0.000 1.227 39 P CA 0.513 63.646 63.100 0.055 0.000 0.788 39 P CB 0.432 32.153 31.700 0.036 0.000 0.926 40 G N 1.132 110.035 108.800 0.172 0.000 2.642 40 G HA2 -0.150 3.810 3.960 0.000 0.000 0.231 40 G HA3 -0.150 3.810 3.960 0.000 0.000 0.231 40 G C -0.662 174.391 174.900 0.254 0.000 1.338 40 G CA -0.170 45.044 45.100 0.191 0.000 0.883 40 G HN 0.916 nan 8.290 nan 0.000 0.570 41 R N -0.648 119.948 120.500 0.159 0.000 2.902 41 R HA 0.825 5.166 4.340 0.000 0.000 0.258 41 R C -0.236 176.038 176.300 -0.044 0.000 1.071 41 R CA -0.701 55.423 56.100 0.040 0.000 1.024 41 R CB 1.551 31.788 30.300 -0.104 0.000 1.184 41 R HN 1.080 nan 8.270 nan 0.000 0.492 42 W N -0.081 121.038 121.300 -0.302 0.000 2.915 42 W HA 0.529 5.189 4.660 0.000 0.000 0.337 42 W C -1.163 175.211 176.519 -0.242 0.000 1.102 42 W CA -1.200 55.870 57.345 -0.458 0.000 1.224 42 W CB 0.658 29.564 29.460 -0.923 0.000 1.416 42 W HN 0.387 nan 8.180 nan 0.000 0.503 43 K N 2.933 123.368 120.400 0.059 0.000 2.168 43 K HA 0.301 4.621 4.320 0.000 0.000 0.258 43 K C -2.105 174.681 176.600 0.310 0.000 1.010 43 K CA -1.310 55.015 56.287 0.064 0.000 0.929 43 K CB 0.586 33.114 32.500 0.046 0.000 0.998 43 K HN 0.124 nan 8.250 nan 0.000 0.479 44 P HA 0.228 nan 4.420 nan 0.000 0.286 44 P C -1.369 176.022 177.300 0.152 0.000 1.261 44 P CA -0.398 62.873 63.100 0.285 0.000 0.821 44 P CB 1.098 32.934 31.700 0.226 0.000 1.013 45 K N 2.435 122.911 120.400 0.127 0.000 2.501 45 K HA 0.457 4.777 4.320 0.000 0.000 0.252 45 K C -0.828 175.840 176.600 0.113 0.000 0.934 45 K CA -0.764 55.583 56.287 0.101 0.000 0.797 45 K CB 1.589 34.139 32.500 0.084 0.000 1.270 45 K HN 0.410 nan 8.250 nan 0.000 0.431 46 M N 6.185 125.872 119.600 0.145 0.000 2.080 46 M HA 0.292 4.772 4.480 0.000 0.000 0.350 46 M C -0.118 176.387 176.300 0.341 0.000 1.143 46 M CA -0.557 54.893 55.300 0.251 0.000 1.064 46 M CB -0.191 32.536 32.600 0.212 0.000 1.429 46 M HN 0.487 nan 8.290 nan 0.000 0.418 47 I N -0.606 120.070 120.570 0.177 0.000 2.498 47 I HA 0.780 4.950 4.170 0.000 0.000 0.301 47 I C 0.876 176.681 176.117 -0.520 0.000 0.984 47 I CA -0.724 60.548 61.300 -0.048 0.000 1.204 47 I CB 1.314 39.279 38.000 -0.057 0.000 1.362 47 I HN 0.562 nan 8.210 nan 0.000 0.471 48 G N 3.341 111.704 108.800 -0.728 0.000 2.792 48 G HA2 0.522 4.482 3.960 0.000 0.000 0.147 48 G HA3 0.522 4.482 3.960 0.000 0.000 0.147 48 G C 0.364 174.853 174.900 -0.685 0.000 1.838 48 G CA 0.140 44.520 45.100 -1.199 0.000 0.980 48 G HN 1.533 nan 8.290 nan 0.000 0.436 49 G N -2.115 106.452 108.800 -0.389 0.000 2.408 49 G HA2 0.122 4.082 3.960 0.000 0.000 0.682 49 G HA3 0.122 4.082 3.960 0.000 0.000 0.682 49 G C 0.454 175.266 174.900 -0.146 0.000 1.303 49 G CA 0.138 45.105 45.100 -0.222 0.000 0.966 49 G HN 0.992 nan 8.290 nan 0.000 0.560 50 I N 0.761 121.276 120.570 -0.091 0.000 2.163 50 I HA 0.314 4.484 4.170 0.000 0.000 0.240 50 I C 1.959 178.056 176.117 -0.033 0.000 1.081 50 I CA 2.578 63.845 61.300 -0.054 0.000 1.353 50 I CB -0.165 37.811 38.000 -0.039 0.000 1.054 50 I HN 1.301 nan 8.210 nan 0.000 0.407 51 G N -0.181 108.602 108.800 -0.028 0.000 4.566 51 G HA2 0.589 4.549 3.960 0.000 0.000 0.307 51 G HA3 0.589 4.549 3.960 0.000 0.000 0.307 51 G C -0.175 174.736 174.900 0.018 0.000 1.383 51 G CA 0.065 45.165 45.100 0.001 0.000 0.910 51 G HN 0.751 nan 8.290 nan 0.000 0.538 52 G N -0.065 108.758 108.800 0.038 0.000 2.355 52 G HA2 0.277 4.237 3.960 0.000 0.000 0.619 52 G HA3 0.277 4.237 3.960 0.000 0.000 0.619 52 G C -1.308 173.647 174.900 0.091 0.000 1.337 52 G CA -1.084 44.086 45.100 0.115 0.000 0.993 52 G HN 0.354 nan 8.290 nan 0.000 0.599 53 F N -0.030 119.921 119.950 0.001 0.000 2.497 53 F HA 0.862 5.389 4.527 0.000 0.000 0.331 53 F C 1.042 176.842 175.800 0.001 0.000 1.060 53 F CA -0.472 57.529 58.000 0.001 0.000 0.989 53 F CB 1.897 40.900 39.000 0.004 0.000 1.245 53 F HN 0.629 nan 8.300 nan 0.000 0.486 54 I N -0.928 119.737 120.570 0.159 0.000 2.865 54 I HA 0.603 4.773 4.170 0.000 0.000 0.302 54 I C -1.635 174.551 176.117 0.114 0.000 1.140 54 I CA -1.464 59.896 61.300 0.101 0.000 1.021 54 I CB 2.287 40.305 38.000 0.030 0.000 1.233 54 I HN 0.372 nan 8.210 nan 0.000 0.427 55 K N 4.036 124.486 120.400 0.083 0.000 2.249 55 K HA 0.644 4.964 4.320 0.000 0.000 0.280 55 K C -0.479 176.131 176.600 0.017 0.000 1.033 55 K CA -0.606 55.722 56.287 0.069 0.000 0.946 55 K CB 1.348 33.892 32.500 0.072 0.000 1.005 55 K HN 0.582 nan 8.250 nan 0.000 0.469 56 V N -0.976 118.941 119.914 0.005 0.000 2.876 56 V HA 0.522 4.642 4.120 0.000 0.000 0.312 56 V C -0.486 175.542 176.094 -0.111 0.000 1.085 56 V CA -1.438 60.826 62.300 -0.061 0.000 0.945 56 V CB 1.774 33.578 31.823 -0.032 0.000 1.017 56 V HN 0.680 nan 8.190 nan 0.000 0.428 57 R N 2.211 122.530 120.500 -0.302 0.000 2.401 57 R HA 0.330 4.670 4.340 0.000 0.000 0.299 57 R C -0.144 176.046 176.300 -0.183 0.000 1.064 57 R CA -0.018 55.756 56.100 -0.543 0.000 1.000 57 R CB 0.634 30.166 30.300 -1.280 0.000 0.973 57 R HN 0.864 nan 8.270 nan 0.000 0.438 58 Q N 3.723 123.505 119.800 -0.031 0.000 2.347 58 Q HA 0.202 4.542 4.340 0.000 0.000 0.262 58 Q C -1.459 174.531 176.000 -0.017 0.000 0.980 58 Q CA -0.598 55.228 55.803 0.039 0.000 0.867 58 Q CB 0.779 29.565 28.738 0.080 0.000 1.242 58 Q HN 0.500 nan 8.270 nan 0.000 0.453 59 Y N 1.748 122.116 120.300 0.114 0.000 2.387 59 Y HA 0.357 4.907 4.550 0.000 0.000 0.336 59 Y C -0.102 175.843 175.900 0.074 0.000 1.067 59 Y CA -0.756 57.413 58.100 0.115 0.000 1.114 59 Y CB 1.408 39.920 38.460 0.087 0.000 1.208 59 Y HN 0.534 nan 8.280 nan 0.000 0.458 60 D N 2.169 122.696 120.400 0.212 0.000 2.198 60 D HA 0.231 4.871 4.640 0.000 0.000 0.247 60 D C 0.030 176.401 176.300 0.118 0.000 1.010 60 D CA -0.187 53.892 54.000 0.132 0.000 0.880 60 D CB 1.664 42.518 40.800 0.088 0.000 1.209 60 D HN 0.541 nan 8.370 nan 0.000 0.451 61 Q N -0.341 119.508 119.800 0.082 0.000 2.393 61 Q HA -0.138 4.202 4.340 0.000 0.000 0.211 61 Q C -0.036 175.995 176.000 0.051 0.000 0.653 61 Q CA 0.478 56.317 55.803 0.060 0.000 1.331 61 Q CB -1.007 27.765 28.738 0.057 0.000 1.349 61 Q HN 0.519 nan 8.270 nan 0.000 0.824 62 I N 1.559 122.162 120.570 0.054 0.000 2.692 62 I HA 0.034 4.204 4.170 0.000 0.000 0.284 62 I C 0.932 177.057 176.117 0.015 0.000 1.159 62 I CA -0.157 61.158 61.300 0.024 0.000 1.423 62 I CB -0.025 37.977 38.000 0.003 0.000 1.380 62 I HN 0.148 nan 8.210 nan 0.000 0.580 63 L N 8.192 129.417 121.223 0.004 0.000 2.265 63 L HA 0.544 4.884 4.340 0.000 0.000 0.289 63 L C -0.554 176.315 176.870 -0.001 0.000 1.033 63 L CA 0.230 55.073 54.840 0.005 0.000 0.814 63 L CB 0.478 42.541 42.059 0.006 0.000 1.203 63 L HN 0.359 nan 8.230 nan 0.000 0.423 64 I N 4.168 124.741 120.570 0.005 0.000 2.474 64 I HA 0.382 4.552 4.170 0.000 0.000 0.294 64 I C -0.189 175.937 176.117 0.014 0.000 1.005 64 I CA -0.596 60.706 61.300 0.004 0.000 1.113 64 I CB 2.028 40.029 38.000 0.002 0.000 1.289 64 I HN 0.608 nan 8.210 nan 0.000 0.436 65 E N 6.822 127.031 120.200 0.014 0.000 2.103 65 E HA 0.379 4.729 4.350 0.000 0.000 0.254 65 E C -0.973 175.647 176.600 0.032 0.000 0.940 65 E CA -0.602 55.813 56.400 0.026 0.000 0.771 65 E CB 0.850 30.559 29.700 0.015 0.000 1.153 65 E HN 0.444 nan 8.360 nan 0.000 0.428 66 I N 3.250 123.847 120.570 0.045 0.000 2.322 66 I HA 0.038 4.208 4.170 0.000 0.000 0.292 66 I C 0.752 176.910 176.117 0.068 0.000 1.060 66 I CA -0.229 61.094 61.300 0.039 0.000 1.309 66 I CB 0.783 38.797 38.000 0.023 0.000 1.415 66 I HN 0.685 nan 8.210 nan 0.000 0.492 67 C N 5.253 124.587 119.300 0.056 0.000 4.456 67 C HA -0.194 4.266 4.460 0.000 0.000 0.288 67 C C 1.540 176.602 174.990 0.120 0.000 1.374 67 C CA 0.752 59.812 59.018 0.071 0.000 1.956 67 C CB -2.107 25.667 27.740 0.058 0.000 1.255 67 C HN 1.280 nan 8.230 nan 0.000 0.788 68 G N -1.571 107.284 108.800 0.091 0.000 2.397 68 G HA2 -0.175 3.785 3.960 0.000 0.000 0.211 68 G HA3 -0.175 3.785 3.960 0.000 0.000 0.211 68 G C -0.235 174.669 174.900 0.007 0.000 1.077 68 G CA 0.445 45.574 45.100 0.049 0.000 0.649 68 G HN 0.896 nan 8.290 nan 0.000 0.511 69 H N 1.780 120.850 119.070 -0.000 0.000 2.629 69 H HA 0.634 5.190 4.556 0.000 0.000 0.357 69 H C 0.611 175.939 175.328 -0.000 0.000 1.121 69 H CA 0.375 56.423 56.048 -0.000 0.000 1.406 69 H CB 0.819 30.581 29.762 0.000 0.000 1.456 69 H HN 0.302 nan 8.280 nan 0.000 0.579 70 K N 1.193 121.647 120.400 0.091 0.000 2.118 70 K HA 0.739 5.059 4.320 0.000 0.000 0.267 70 K C -0.796 175.839 176.600 0.057 0.000 0.991 70 K CA -0.755 55.563 56.287 0.052 0.000 0.916 70 K CB 1.531 34.044 32.500 0.021 0.000 1.041 70 K HN 0.692 nan 8.250 nan 0.000 0.455 71 A N 2.973 125.817 122.820 0.039 0.000 2.574 71 A HA 0.639 4.959 4.320 0.000 0.000 0.297 71 A C -1.266 176.332 177.584 0.023 0.000 1.062 71 A CA -0.729 51.327 52.037 0.032 0.000 0.686 71 A CB 1.041 20.059 19.000 0.030 0.000 1.285 71 A HN 0.637 nan 8.150 nan 0.000 0.403 72 I N 1.136 121.719 120.570 0.023 0.000 2.545 72 I HA 0.745 4.915 4.170 0.000 0.000 0.292 72 I C 0.521 176.653 176.117 0.025 0.000 1.040 72 I CA -0.280 61.034 61.300 0.023 0.000 1.068 72 I CB 2.400 40.414 38.000 0.022 0.000 1.251 72 I HN 1.040 nan 8.210 nan 0.000 0.424 73 G N 2.900 111.718 108.800 0.030 0.000 2.340 73 G HA2 0.230 4.190 3.960 0.000 0.000 0.299 73 G HA3 0.230 4.190 3.960 0.000 0.000 0.299 73 G C -1.283 173.646 174.900 0.049 0.000 1.291 73 G CA -0.548 44.574 45.100 0.035 0.000 0.841 73 G HN 0.343 nan 8.290 nan 0.000 0.500 74 T N 0.689 115.275 114.554 0.052 0.000 2.799 74 T HA 0.452 4.802 4.350 0.000 0.000 0.296 74 T C 0.166 174.907 174.700 0.069 0.000 0.947 74 T CA 0.126 62.269 62.100 0.071 0.000 1.141 74 T CB 0.877 69.782 68.868 0.062 0.000 0.891 74 T HN 0.555 nan 8.240 nan 0.000 0.533 75 V N 5.590 125.563 119.914 0.098 0.000 2.513 75 V HA 0.477 4.597 4.120 0.000 0.000 0.299 75 V C 0.130 176.305 176.094 0.135 0.000 1.035 75 V CA -0.946 61.406 62.300 0.086 0.000 0.889 75 V CB 1.597 33.452 31.823 0.053 0.000 0.988 75 V HN 0.708 nan 8.190 nan 0.000 0.440 76 L N 4.332 125.606 121.223 0.085 0.000 2.344 76 L HA 0.801 5.141 4.340 0.000 0.000 0.272 76 L C -0.747 176.158 176.870 0.058 0.000 1.035 76 L CA -0.837 54.050 54.840 0.078 0.000 0.807 76 L CB 1.845 43.924 42.059 0.034 0.000 1.237 76 L HN 0.342 nan 8.230 nan 0.000 0.442 77 V N 0.354 120.292 119.914 0.039 0.000 2.760 77 V HA 0.954 5.074 4.120 0.000 0.000 0.309 77 V C 0.129 176.182 176.094 -0.070 0.000 1.077 77 V CA -0.319 61.976 62.300 -0.008 0.000 0.910 77 V CB 1.600 33.434 31.823 0.020 0.000 1.008 77 V HN 1.039 nan 8.190 nan 0.000 0.424 78 G N 3.627 112.388 108.800 -0.064 0.000 2.348 78 G HA2 0.515 4.475 3.960 0.000 0.000 0.296 78 G HA3 0.515 4.475 3.960 0.000 0.000 0.296 78 G C -3.276 171.594 174.900 -0.050 0.000 1.258 78 G CA -0.485 44.572 45.100 -0.073 0.000 0.868 78 G HN 0.468 nan 8.290 nan 0.000 0.488 79 P HA 0.276 nan 4.420 nan 0.000 0.232 79 P C -0.290 176.994 177.300 -0.027 0.000 1.814 79 P CA 0.234 63.315 63.100 -0.031 0.000 1.085 79 P CB 0.473 32.159 31.700 -0.023 0.000 1.901 80 T N 2.417 116.954 114.554 -0.028 0.000 2.859 80 T HA 0.407 4.757 4.350 0.000 0.000 0.281 80 T C -1.232 173.455 174.700 -0.022 0.000 1.005 80 T CA -2.332 59.753 62.100 -0.026 0.000 1.025 80 T CB 1.062 69.913 68.868 -0.029 0.000 0.977 80 T HN 0.026 nan 8.240 nan 0.000 0.458 81 P HA 0.033 nan 4.420 nan 0.000 0.220 81 P C 0.452 177.742 177.300 -0.016 0.000 1.148 81 P CA 0.815 63.905 63.100 -0.017 0.000 0.803 81 P CB -0.087 31.604 31.700 -0.015 0.000 0.782 82 V N -3.356 116.547 119.914 -0.018 0.000 3.049 82 V HA 0.532 4.652 4.120 0.000 0.000 0.309 82 V C -0.969 175.113 176.094 -0.020 0.000 1.148 82 V CA -1.386 60.904 62.300 -0.017 0.000 0.990 82 V CB 1.970 33.784 31.823 -0.015 0.000 1.039 82 V HN -0.217 nan 8.190 nan 0.000 0.430 83 N N 2.699 121.388 118.700 -0.018 0.000 2.483 83 N HA 0.475 5.215 4.740 0.000 0.000 0.264 83 N C -0.708 174.792 175.510 -0.018 0.000 1.197 83 N CA 0.335 53.373 53.050 -0.019 0.000 0.927 83 N CB 0.996 39.472 38.487 -0.018 0.000 1.065 83 N HN 0.742 nan 8.380 nan 0.000 0.461 84 I N 2.882 123.441 120.570 -0.019 0.000 2.433 84 I HA 0.301 4.471 4.170 0.000 0.000 0.292 84 I C -0.151 175.957 176.117 -0.015 0.000 1.001 84 I CA -0.622 60.667 61.300 -0.018 0.000 1.119 84 I CB 1.710 39.697 38.000 -0.023 0.000 1.289 84 I HN 0.196 nan 8.210 nan 0.000 0.438 85 I N 5.843 126.405 120.570 -0.014 0.000 2.337 85 I HA 0.326 4.496 4.170 0.000 0.000 0.285 85 I C 0.855 176.965 176.117 -0.012 0.000 1.041 85 I CA -0.014 61.280 61.300 -0.011 0.000 1.199 85 I CB 0.501 38.495 38.000 -0.010 0.000 1.370 85 I HN 0.619 nan 8.210 nan 0.000 0.470 86 G N 5.556 114.350 108.800 -0.010 0.000 2.553 86 G HA2 0.263 4.223 3.960 0.000 0.000 0.278 86 G HA3 0.263 4.223 3.960 0.000 0.000 0.278 86 G C 0.933 175.829 174.900 -0.008 0.000 1.349 86 G CA -0.425 44.668 45.100 -0.010 0.000 1.037 86 G HN 0.588 nan 8.290 nan 0.000 0.508 87 R N 0.173 120.668 120.500 -0.007 0.000 2.115 87 R HA -0.109 4.231 4.340 0.000 0.000 0.230 87 R C 2.399 178.697 176.300 -0.003 0.000 1.111 87 R CA 1.207 57.303 56.100 -0.006 0.000 0.976 87 R CB -0.295 30.002 30.300 -0.005 0.000 0.870 87 R HN 0.701 nan 8.270 nan 0.000 0.445 88 N N 1.710 120.411 118.700 0.002 0.000 2.184 88 N HA -0.215 4.525 4.740 0.000 0.000 0.190 88 N C 1.483 176.997 175.510 0.007 0.000 1.011 88 N CA 1.622 54.676 53.050 0.007 0.000 0.867 88 N CB -0.283 38.211 38.487 0.012 0.000 0.993 88 N HN 0.323 nan 8.380 nan 0.000 0.433 89 L N -0.436 120.789 121.223 0.004 0.000 2.425 89 L HA 0.209 4.549 4.340 0.000 0.000 0.215 89 L C 2.514 179.382 176.870 -0.004 0.000 1.065 89 L CA 0.018 54.860 54.840 0.004 0.000 0.842 89 L CB -0.242 41.820 42.059 0.005 0.000 1.033 89 L HN -0.013 nan 8.230 nan 0.000 0.474 90 L N 0.400 121.617 121.223 -0.010 0.000 2.042 90 L HA -0.203 4.137 4.340 0.000 0.000 0.210 90 L C 2.789 179.644 176.870 -0.024 0.000 1.076 90 L CA 2.024 56.852 54.840 -0.021 0.000 0.749 90 L CB -1.062 40.985 42.059 -0.021 0.000 0.893 90 L HN 0.440 nan 8.230 nan 0.000 0.432 91 T N -3.253 111.292 114.554 -0.014 0.000 2.833 91 T HA -0.225 4.125 4.350 0.000 0.000 0.269 91 T C 1.676 176.371 174.700 -0.008 0.000 1.054 91 T CA 0.853 62.946 62.100 -0.012 0.000 1.135 91 T CB -0.286 68.579 68.868 -0.005 0.000 0.869 91 T HN 0.355 nan 8.240 nan 0.000 0.466 92 Q N 0.966 120.765 119.800 -0.002 0.000 2.515 92 Q HA 0.150 4.490 4.340 0.000 0.000 0.212 92 Q C 1.708 177.717 176.000 0.016 0.000 0.970 92 Q CA 0.679 56.489 55.803 0.010 0.000 0.941 92 Q CB -0.231 28.517 28.738 0.017 0.000 0.998 92 Q HN 0.844 nan 8.270 nan 0.000 0.518 93 I N -5.790 114.771 120.570 -0.015 0.000 3.994 93 I HA 0.396 4.566 4.170 0.000 0.000 0.323 93 I C 0.586 176.630 176.117 -0.122 0.000 1.501 93 I CA -0.075 61.191 61.300 -0.055 0.000 1.112 93 I CB 0.360 38.298 38.000 -0.103 0.000 1.254 93 I HN 0.022 nan 8.210 nan 0.000 0.495 94 G N 2.222 110.987 108.800 -0.058 0.000 2.283 94 G HA2 -0.338 3.622 3.960 0.000 0.000 0.280 94 G HA3 -0.338 3.622 3.960 0.000 0.000 0.280 94 G C 0.210 175.064 174.900 -0.078 0.000 1.029 94 G CA 0.310 45.377 45.100 -0.055 0.000 0.840 94 G HN 0.691 nan 8.290 nan 0.000 0.505 95 C N 2.037 121.290 119.300 -0.078 0.000 2.322 95 C HA 0.774 5.234 4.460 0.000 0.000 0.343 95 C C 1.178 176.140 174.990 -0.046 0.000 1.190 95 C CA 0.422 59.396 59.018 -0.074 0.000 1.704 95 C CB -0.718 26.978 27.740 -0.072 0.000 2.293 95 C HN 0.929 nan 8.230 nan 0.000 0.523 96 T N 4.713 119.241 114.554 -0.042 0.000 2.940 96 T HA 0.687 5.037 4.350 0.000 0.000 0.288 96 T C -1.027 173.659 174.700 -0.023 0.000 1.045 96 T CA -0.745 61.335 62.100 -0.033 0.000 1.018 96 T CB 1.450 70.294 68.868 -0.040 0.000 1.151 96 T HN 0.619 nan 8.240 nan 0.000 0.529 97 L N 2.667 123.879 121.223 -0.018 0.000 2.343 97 L HA 0.647 4.987 4.340 0.000 0.000 0.278 97 L C -1.332 175.527 176.870 -0.019 0.000 0.996 97 L CA -0.304 54.543 54.840 0.013 0.000 0.831 97 L CB 1.236 43.322 42.059 0.046 0.000 1.232 97 L HN 0.842 nan 8.230 nan 0.000 0.413 98 N N 5.057 123.756 118.700 -0.002 0.000 2.238 98 N HA 0.842 5.582 4.740 0.000 0.000 0.302 98 N C -1.237 174.292 175.510 0.033 0.000 1.072 98 N CA -0.426 52.568 53.050 -0.093 0.000 0.792 98 N CB 1.796 40.244 38.487 -0.066 0.000 1.425 98 N HN 0.450 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574