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 1g35_1_A 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.703 120.514 119.800 0.018 0.000 2.333 2 Q HA 0.627 4.969 4.340 0.003 0.000 0.265 2 Q C -0.948 175.065 176.000 0.022 0.000 0.989 2 Q CA -0.631 55.182 55.803 0.017 0.000 0.842 2 Q CB 0.940 29.692 28.738 0.023 0.000 1.262 2 Q HN 0.354 nan 8.270 nan 0.000 0.451 3 I N 3.935 124.512 120.570 0.013 0.000 2.339 3 I HA 0.247 4.419 4.170 0.003 0.000 0.290 3 I C 0.536 176.658 176.117 0.009 0.000 0.994 3 I CA -0.655 60.655 61.300 0.016 0.000 1.191 3 I CB 1.654 39.657 38.000 0.005 0.000 1.343 3 I HN 0.647 nan 8.210 nan 0.000 0.458 4 T N 3.857 118.431 114.554 0.033 0.000 2.849 4 T HA 0.456 4.807 4.350 0.003 0.000 0.284 4 T C 0.454 175.134 174.700 -0.033 0.000 1.004 4 T CA -0.660 61.441 62.100 0.001 0.000 1.021 4 T CB 1.340 70.279 68.868 0.118 0.000 1.013 4 T HN 0.472 nan 8.240 nan 0.000 0.527 5 L N 0.496 121.618 121.223 -0.168 0.000 2.928 5 L HA 0.315 4.657 4.340 0.003 0.000 0.246 5 L C 1.062 177.854 176.870 -0.129 0.000 1.239 5 L CA -0.566 54.187 54.840 -0.144 0.000 1.035 5 L CB -0.366 41.585 42.059 -0.179 0.000 1.360 5 L HN 0.780 nan 8.230 nan 0.000 0.529 6 W N 0.557 121.850 121.300 -0.011 0.000 2.402 6 W HA -0.077 4.585 4.660 0.003 0.000 0.286 6 W C 1.065 177.578 176.519 -0.011 0.000 1.221 6 W CA 0.135 57.474 57.345 -0.010 0.000 1.257 6 W CB 0.170 29.625 29.460 -0.007 0.000 1.120 6 W HN 0.213 nan 8.180 nan 0.000 0.551 7 Q N -1.019 118.905 119.800 0.207 0.000 2.496 7 Q HA 0.366 4.708 4.340 0.003 0.000 0.286 7 Q C -0.277 175.758 176.000 0.059 0.000 1.103 7 Q CA -0.938 54.934 55.803 0.115 0.000 0.813 7 Q CB 1.071 29.869 28.738 0.100 0.000 1.444 7 Q HN -0.139 nan 8.270 nan 0.000 0.443 8 R N 2.004 122.526 120.500 0.037 0.000 2.585 8 R HA 0.108 4.450 4.340 0.003 0.000 0.275 8 R C -1.915 174.394 176.300 0.015 0.000 1.018 8 R CA -0.985 55.125 56.100 0.016 0.000 1.072 8 R CB -0.106 30.200 30.300 0.010 0.000 0.953 8 R HN 0.382 nan 8.270 nan 0.000 0.419 9 P HA 0.086 nan 4.420 nan 0.000 0.252 9 P C -0.748 176.553 177.300 0.001 0.000 1.727 9 P CA 0.210 63.311 63.100 0.002 0.000 1.134 9 P CB 0.185 31.880 31.700 -0.009 0.000 1.876 10 L N 3.667 124.894 121.223 0.007 0.000 2.307 10 L HA 0.576 4.918 4.340 0.003 0.000 0.282 10 L C 0.844 177.718 176.870 0.007 0.000 1.051 10 L CA -0.927 53.916 54.840 0.005 0.000 0.804 10 L CB 1.771 43.834 42.059 0.006 0.000 1.197 10 L HN 0.140 nan 8.230 nan 0.000 0.431 11 V N -0.766 119.150 119.914 0.004 0.000 3.160 11 V HA 0.629 4.751 4.120 0.003 0.000 0.310 11 V C -0.233 175.866 176.094 0.007 0.000 1.181 11 V CA -0.622 61.683 62.300 0.008 0.000 1.047 11 V CB 2.001 33.828 31.823 0.006 0.000 1.068 11 V HN 0.646 nan 8.190 nan 0.000 0.441 12 T N 3.865 118.426 114.554 0.012 0.000 2.799 12 T HA 0.731 5.083 4.350 0.003 0.000 0.286 12 T C -0.075 174.632 174.700 0.012 0.000 0.973 12 T CA 0.006 62.112 62.100 0.010 0.000 1.035 12 T CB 0.660 69.535 68.868 0.011 0.000 0.932 12 T HN 0.971 nan 8.240 nan 0.000 0.469 13 I N -0.316 120.258 120.570 0.007 0.000 2.892 13 I HA 0.762 4.934 4.170 0.003 0.000 0.306 13 I C -0.761 175.358 176.117 0.003 0.000 1.078 13 I CA -1.262 60.043 61.300 0.008 0.000 1.032 13 I CB 2.314 40.316 38.000 0.003 0.000 1.229 13 I HN 0.366 nan 8.210 nan 0.000 0.435 14 K N 5.265 125.667 120.400 0.003 0.000 2.413 14 K HA 0.677 4.999 4.320 0.003 0.000 0.257 14 K C -1.864 174.731 176.600 -0.007 0.000 0.946 14 K CA -0.688 55.597 56.287 -0.003 0.000 0.823 14 K CB 2.109 34.609 32.500 0.001 0.000 1.109 14 K HN 0.842 nan 8.250 nan 0.000 0.427 15 I N 2.884 123.444 120.570 -0.017 0.000 2.586 15 I HA 0.333 4.505 4.170 0.003 0.000 0.288 15 I C 0.220 176.315 176.117 -0.036 0.000 1.147 15 I CA 0.125 61.409 61.300 -0.027 0.000 1.047 15 I CB 1.632 39.611 38.000 -0.034 0.000 1.244 15 I HN 0.896 nan 8.210 nan 0.000 0.429 16 G N 4.569 113.348 108.800 -0.036 0.000 2.198 16 G HA2 -0.147 3.815 3.960 0.003 0.000 0.260 16 G HA3 -0.147 3.815 3.960 0.003 0.000 0.260 16 G C 1.028 175.912 174.900 -0.028 0.000 1.025 16 G CA 0.366 45.442 45.100 -0.039 0.000 0.769 16 G HN 2.117 nan 8.290 nan 0.000 0.507 17 G N -1.955 106.833 108.800 -0.020 0.000 2.155 17 G HA2 -0.227 3.735 3.960 0.003 0.000 0.257 17 G HA3 -0.227 3.735 3.960 0.003 0.000 0.257 17 G C 0.138 175.029 174.900 -0.015 0.000 0.983 17 G CA 1.175 46.266 45.100 -0.015 0.000 0.676 17 G HN 1.243 nan 8.290 nan 0.000 0.528 18 Q N -0.738 119.051 119.800 -0.019 0.000 2.337 18 Q HA 0.707 5.048 4.340 0.003 0.000 0.266 18 Q C -0.045 175.945 176.000 -0.015 0.000 1.023 18 Q CA -0.775 55.017 55.803 -0.019 0.000 0.829 18 Q CB 2.069 30.792 28.738 -0.025 0.000 1.306 18 Q HN 0.299 nan 8.270 nan 0.000 0.449 19 L N 2.646 123.863 121.223 -0.012 0.000 2.275 19 L HA 0.517 4.859 4.340 0.003 0.000 0.288 19 L C -0.286 176.579 176.870 -0.009 0.000 1.046 19 L CA -0.263 54.572 54.840 -0.008 0.000 0.805 19 L CB 0.861 42.917 42.059 -0.005 0.000 1.193 19 L HN 0.465 nan 8.230 nan 0.000 0.426 20 K N 2.162 122.557 120.400 -0.009 0.000 2.480 20 K HA 0.443 4.765 4.320 0.003 0.000 0.258 20 K C -1.219 175.378 176.600 -0.006 0.000 0.990 20 K CA -0.887 55.394 56.287 -0.010 0.000 0.857 20 K CB 2.743 35.234 32.500 -0.015 0.000 1.384 20 K HN 0.417 nan 8.250 nan 0.000 0.446 21 E N 0.823 121.019 120.200 -0.006 0.000 2.175 21 E HA 0.567 4.918 4.350 0.003 0.000 0.278 21 E C -1.588 175.009 176.600 -0.005 0.000 0.969 21 E CA -0.614 55.784 56.400 -0.003 0.000 0.796 21 E CB 1.423 31.121 29.700 -0.002 0.000 1.104 21 E HN 0.619 nan 8.360 nan 0.000 0.395 22 A N 3.872 126.690 122.820 -0.004 0.000 2.515 22 A HA 0.544 4.865 4.320 0.003 0.000 0.296 22 A C -1.715 175.865 177.584 -0.006 0.000 1.094 22 A CA -0.782 51.252 52.037 -0.006 0.000 0.718 22 A CB 1.345 20.341 19.000 -0.007 0.000 1.307 22 A HN 0.572 nan 8.150 nan 0.000 0.408 23 L N 1.551 122.769 121.223 -0.008 0.000 2.275 23 L HA 0.542 4.884 4.340 0.003 0.000 0.288 23 L C -0.764 176.099 176.870 -0.012 0.000 1.046 23 L CA -0.252 54.582 54.840 -0.010 0.000 0.805 23 L CB 0.751 42.803 42.059 -0.012 0.000 1.193 23 L HN 0.587 nan 8.230 nan 0.000 0.426 24 L N 5.069 126.283 121.223 -0.014 0.000 2.385 24 L HA 0.268 4.610 4.340 0.003 0.000 0.281 24 L C -0.368 176.490 176.870 -0.020 0.000 1.106 24 L CA -0.028 54.802 54.840 -0.017 0.000 0.856 24 L CB 0.327 42.374 42.059 -0.019 0.000 1.186 24 L HN 0.597 nan 8.230 nan 0.000 0.453 25 D N 2.263 122.652 120.400 -0.019 0.000 2.464 25 D HA 0.092 4.734 4.640 0.003 0.000 0.243 25 D C 1.223 177.510 176.300 -0.022 0.000 1.104 25 D CA -0.341 53.646 54.000 -0.022 0.000 0.883 25 D CB 1.479 42.266 40.800 -0.022 0.000 1.050 25 D HN 0.595 nan 8.370 nan 0.000 0.524 26 T N -0.238 114.302 114.554 -0.023 0.000 3.051 26 T HA 0.001 4.353 4.350 0.003 0.000 0.269 26 T C 1.699 176.387 174.700 -0.020 0.000 1.127 26 T CA 0.758 62.846 62.100 -0.020 0.000 1.107 26 T CB 0.091 68.948 68.868 -0.019 0.000 0.898 26 T HN 0.290 nan 8.240 nan 0.000 0.517 27 G N 0.760 109.545 108.800 -0.026 0.000 2.777 27 G HA2 0.463 4.425 3.960 0.003 0.000 0.211 27 G HA3 0.463 4.425 3.960 0.003 0.000 0.211 27 G C 0.552 175.436 174.900 -0.026 0.000 1.149 27 G CA 0.051 45.135 45.100 -0.027 0.000 0.785 27 G HN 0.814 nan 8.290 nan 0.000 0.536 28 A N 0.634 123.440 122.820 -0.024 0.000 2.276 28 A HA 0.496 4.818 4.320 0.003 0.000 0.300 28 A C 0.789 178.366 177.584 -0.013 0.000 1.235 28 A CA -0.408 51.615 52.037 -0.022 0.000 0.867 28 A CB 0.665 19.652 19.000 -0.021 0.000 1.137 28 A HN 0.067 nan 8.150 nan 0.000 0.527 29 D N 1.016 121.410 120.400 -0.010 0.000 2.117 29 D HA -0.050 4.592 4.640 0.003 0.000 0.198 29 D C 0.163 176.466 176.300 0.004 0.000 0.982 29 D CA 1.537 55.536 54.000 -0.001 0.000 0.828 29 D CB 0.260 41.062 40.800 0.003 0.000 0.967 29 D HN 0.618 nan 8.370 nan 0.000 0.464 30 D N -0.780 119.622 120.400 0.004 0.000 2.553 30 D HA 0.277 4.919 4.640 0.003 0.000 0.249 30 D C -0.426 175.879 176.300 0.008 0.000 1.062 30 D CA -0.312 53.695 54.000 0.012 0.000 1.085 30 D CB 1.745 42.557 40.800 0.022 0.000 1.350 30 D HN -0.239 nan 8.370 nan 0.000 0.575 31 T N 0.435 114.998 114.554 0.015 0.000 2.799 31 T HA 0.416 4.768 4.350 0.003 0.000 0.286 31 T C -0.518 174.191 174.700 0.015 0.000 0.973 31 T CA -0.442 61.665 62.100 0.011 0.000 1.035 31 T CB 1.188 70.064 68.868 0.013 0.000 0.932 31 T HN 0.080 nan 8.240 nan 0.000 0.469 32 V N 6.199 126.116 119.914 0.005 0.000 2.577 32 V HA 0.661 4.783 4.120 0.003 0.000 0.303 32 V C -1.313 174.778 176.094 -0.004 0.000 1.042 32 V CA -0.752 61.551 62.300 0.005 0.000 0.872 32 V CB 1.082 32.905 31.823 -0.001 0.000 0.998 32 V HN 0.760 nan 8.190 nan 0.000 0.423 33 L N 5.553 126.772 121.223 -0.006 0.000 2.333 33 L HA 0.638 4.979 4.340 0.003 0.000 0.269 33 L C 0.323 177.179 176.870 -0.023 0.000 1.010 33 L CA -0.883 53.946 54.840 -0.018 0.000 0.818 33 L CB 2.025 44.067 42.059 -0.028 0.000 1.306 33 L HN 0.781 nan 8.230 nan 0.000 0.430 34 E N 0.900 121.084 120.200 -0.026 0.000 2.422 34 E HA 0.038 4.390 4.350 0.003 0.000 0.260 34 E C -0.706 175.871 176.600 -0.038 0.000 1.108 34 E CA -0.716 55.668 56.400 -0.028 0.000 0.943 34 E CB 0.570 30.255 29.700 -0.025 0.000 0.961 34 E HN 0.338 nan 8.360 nan 0.000 0.443 35 E N 1.526 121.702 120.200 -0.039 0.000 2.708 35 E HA -0.051 4.301 4.350 0.003 0.000 0.260 35 E C 0.123 176.690 176.600 -0.056 0.000 0.937 35 E CA 0.963 57.333 56.400 -0.050 0.000 0.953 35 E CB 0.071 29.744 29.700 -0.045 0.000 0.915 35 E HN 0.541 nan 8.360 nan 0.000 0.487 36 M N -0.552 119.004 119.600 -0.074 0.000 2.790 36 M HA 0.322 4.804 4.480 0.003 0.000 0.272 36 M C -0.896 175.338 176.300 -0.110 0.000 1.168 36 M CA -0.850 54.400 55.300 -0.082 0.000 0.829 36 M CB 1.863 34.411 32.600 -0.088 0.000 1.675 36 M HN 0.094 nan 8.290 nan 0.000 0.505 37 S N 1.223 116.863 115.700 -0.099 0.000 2.480 37 S HA 0.819 5.291 4.470 0.003 0.000 0.286 37 S C -1.067 173.432 174.600 -0.169 0.000 1.180 37 S CA -0.613 57.527 58.200 -0.101 0.000 1.075 37 S CB 0.376 63.550 63.200 -0.044 0.000 0.996 37 S HN 0.587 nan 8.310 nan 0.000 0.487 38 L N 5.701 126.765 121.223 -0.265 0.000 2.388 38 L HA 0.617 4.959 4.340 0.003 0.000 0.264 38 L C -2.025 174.777 176.870 -0.113 0.000 0.998 38 L CA -2.076 52.545 54.840 -0.365 0.000 0.817 38 L CB 2.422 43.922 42.059 -0.930 0.000 1.338 38 L HN 0.538 nan 8.230 nan 0.000 0.414 39 P HA 0.473 nan 4.420 nan 0.000 0.276 39 P C -0.142 177.292 177.300 0.223 0.000 1.244 39 P CA 0.157 63.318 63.100 0.102 0.000 0.801 39 P CB 1.570 33.302 31.700 0.053 0.000 1.006 40 G N 0.254 109.188 108.800 0.223 0.000 2.655 40 G HA2 -0.115 3.847 3.960 0.003 0.000 0.680 40 G HA3 -0.115 3.847 3.960 0.003 0.000 0.680 40 G C -0.901 174.154 174.900 0.258 0.000 1.302 40 G CA -0.705 44.527 45.100 0.221 0.000 0.872 40 G HN 0.820 nan 8.290 nan 0.000 0.540 41 R N -0.396 120.174 120.500 0.117 0.000 2.543 41 R HA 0.703 5.045 4.340 0.003 0.000 0.268 41 R C 0.277 176.524 176.300 -0.089 0.000 1.067 41 R CA -0.384 55.696 56.100 -0.034 0.000 1.142 41 R CB 0.606 30.830 30.300 -0.127 0.000 1.110 41 R HN 0.889 nan 8.270 nan 0.000 0.549 42 W N 0.853 121.977 121.300 -0.293 0.000 3.032 42 W HA 0.523 5.185 4.660 0.003 0.000 0.341 42 W C -1.651 174.717 176.519 -0.251 0.000 1.202 42 W CA -1.066 55.995 57.345 -0.473 0.000 1.132 42 W CB 0.723 29.624 29.460 -0.932 0.000 1.465 42 W HN 0.358 nan 8.180 nan 0.000 0.576 43 K N 2.081 122.553 120.400 0.121 0.000 2.378 43 K HA 0.427 4.749 4.320 0.003 0.000 0.252 43 K C -2.534 174.242 176.600 0.292 0.000 0.931 43 K CA -1.713 54.617 56.287 0.073 0.000 0.794 43 K CB 2.889 35.390 32.500 0.002 0.000 1.181 43 K HN 0.021 nan 8.250 nan 0.000 0.425 44 P HA 0.136 nan 4.420 nan 0.000 0.275 44 P C -1.228 176.155 177.300 0.138 0.000 1.228 44 P CA -0.262 63.000 63.100 0.271 0.000 0.786 44 P CB 1.093 32.948 31.700 0.259 0.000 0.927 45 K N 1.768 122.236 120.400 0.112 0.000 2.556 45 K HA 0.589 4.911 4.320 0.003 0.000 0.274 45 K C -1.585 175.072 176.600 0.095 0.000 0.966 45 K CA -0.947 55.394 56.287 0.090 0.000 0.865 45 K CB 1.857 34.407 32.500 0.083 0.000 1.444 45 K HN 0.298 nan 8.250 nan 0.000 0.433 46 M N 4.625 124.293 119.600 0.114 0.000 2.243 46 M HA 0.498 4.980 4.480 0.003 0.000 0.324 46 M C -1.187 175.276 176.300 0.272 0.000 1.031 46 M CA -0.686 54.721 55.300 0.178 0.000 0.949 46 M CB 1.264 33.945 32.600 0.136 0.000 1.615 46 M HN 0.507 nan 8.290 nan 0.000 0.430 47 I N 1.130 121.846 120.570 0.244 0.000 2.569 47 I HA 1.051 5.222 4.170 0.003 0.000 0.296 47 I C -0.293 175.721 176.117 -0.172 0.000 1.028 47 I CA -0.774 60.590 61.300 0.107 0.000 1.082 47 I CB 2.122 40.133 38.000 0.018 0.000 1.264 47 I HN 0.689 nan 8.210 nan 0.000 0.429 48 G N 2.260 110.637 108.800 -0.705 0.000 2.574 48 G HA2 0.823 4.785 3.960 0.003 0.000 0.299 48 G HA3 0.823 4.785 3.960 0.003 0.000 0.299 48 G C -0.858 173.636 174.900 -0.678 0.000 1.298 48 G CA -0.556 43.719 45.100 -1.374 0.000 0.952 48 G HN 1.116 nan 8.290 nan 0.000 0.477 49 G N -0.837 107.671 108.800 -0.486 0.000 2.772 49 G HA2 0.469 4.431 3.960 0.003 0.000 0.284 49 G HA3 0.469 4.431 3.960 0.003 0.000 0.284 49 G C -0.750 174.043 174.900 -0.177 0.000 1.217 49 G CA -0.952 43.994 45.100 -0.255 0.000 0.831 49 G HN 0.726 nan 8.290 nan 0.000 0.523 50 I N 1.766 122.271 120.570 -0.107 0.000 2.741 50 I HA 0.273 4.444 4.170 0.003 0.000 0.288 50 I C 1.575 177.657 176.117 -0.058 0.000 1.192 50 I CA 2.065 63.325 61.300 -0.067 0.000 1.426 50 I CB 0.567 38.538 38.000 -0.048 0.000 1.367 50 I HN 1.222 nan 8.210 nan 0.000 0.563 51 G N 3.684 112.463 108.800 -0.034 0.000 2.232 51 G HA2 -0.029 3.933 3.960 0.003 0.000 0.226 51 G HA3 -0.029 3.933 3.960 0.003 0.000 0.226 51 G C 0.487 175.390 174.900 0.006 0.000 0.996 51 G CA -0.192 44.900 45.100 -0.014 0.000 0.626 51 G HN 1.543 nan 8.290 nan 0.000 0.509 52 G N -1.278 107.511 108.800 -0.019 0.000 2.318 52 G HA2 0.417 4.378 3.960 0.003 0.000 0.367 52 G HA3 0.417 4.378 3.960 0.003 0.000 0.367 52 G C -0.604 174.275 174.900 -0.034 0.000 1.260 52 G CA -0.135 45.008 45.100 0.071 0.000 1.055 52 G HN 1.093 nan 8.290 nan 0.000 0.484 53 F N 0.618 120.569 119.950 0.002 0.000 2.483 53 F HA 0.848 5.375 4.527 -0.000 0.000 0.329 53 F C 1.021 176.822 175.800 0.002 0.000 1.064 53 F CA -0.389 57.612 58.000 0.003 0.000 0.986 53 F CB 1.804 40.806 39.000 0.005 0.000 1.218 53 F HN 0.659 nan 8.300 nan 0.000 0.484 54 I N -1.018 119.662 120.570 0.184 0.000 2.865 54 I HA 0.555 4.727 4.170 0.003 0.000 0.302 54 I C -1.221 174.959 176.117 0.105 0.000 1.140 54 I CA -1.169 60.194 61.300 0.104 0.000 1.021 54 I CB 2.286 40.312 38.000 0.044 0.000 1.233 54 I HN 0.453 nan 8.210 nan 0.000 0.427 55 K N 3.861 124.302 120.400 0.068 0.000 2.201 55 K HA 0.698 5.020 4.320 0.003 0.000 0.278 55 K C -0.848 175.767 176.600 0.025 0.000 1.027 55 K CA -0.577 55.744 56.287 0.056 0.000 0.909 55 K CB 1.548 34.074 32.500 0.044 0.000 1.062 55 K HN 0.689 nan 8.250 nan 0.000 0.465 56 V N 0.641 120.572 119.914 0.028 0.000 3.141 56 V HA 0.635 4.757 4.120 0.003 0.000 0.312 56 V C -1.006 175.077 176.094 -0.018 0.000 1.157 56 V CA -1.262 61.038 62.300 -0.002 0.000 1.041 56 V CB 1.818 33.655 31.823 0.023 0.000 1.071 56 V HN 0.778 nan 8.190 nan 0.000 0.441 57 R N 1.393 121.848 120.500 -0.075 0.000 2.338 57 R HA 0.477 4.819 4.340 0.003 0.000 0.317 57 R C -0.708 175.598 176.300 0.010 0.000 0.968 57 R CA -0.457 55.559 56.100 -0.139 0.000 0.849 57 R CB 1.843 31.799 30.300 -0.574 0.000 1.128 57 R HN 0.883 nan 8.270 nan 0.000 0.448 58 Q N 3.490 123.320 119.800 0.050 0.000 2.331 58 Q HA 0.197 4.539 4.340 0.003 0.000 0.257 58 Q C -1.424 174.576 176.000 -0.000 0.000 0.957 58 Q CA -0.372 55.474 55.803 0.072 0.000 0.923 58 Q CB 0.708 29.492 28.738 0.076 0.000 1.212 58 Q HN 0.509 nan 8.270 nan 0.000 0.443 59 Y N 2.334 122.699 120.300 0.109 0.000 2.352 59 Y HA 0.325 4.877 4.550 0.003 0.000 0.339 59 Y C -0.085 175.859 175.900 0.073 0.000 0.992 59 Y CA -0.670 57.495 58.100 0.109 0.000 1.100 59 Y CB 1.533 40.043 38.460 0.083 0.000 1.192 59 Y HN 0.574 nan 8.280 nan 0.000 0.458 60 D N 1.947 122.465 120.400 0.197 0.000 2.326 60 D HA 0.222 4.864 4.640 0.003 0.000 0.248 60 D C -0.469 175.900 176.300 0.115 0.000 1.001 60 D CA -0.497 53.578 54.000 0.125 0.000 0.961 60 D CB 1.498 42.346 40.800 0.079 0.000 1.183 60 D HN 0.432 nan 8.370 nan 0.000 0.502 61 Q N -0.126 119.722 119.800 0.080 0.000 2.452 61 Q HA -0.142 4.200 4.340 0.003 0.000 0.318 61 Q C -0.896 175.142 176.000 0.063 0.000 1.386 61 Q CA 0.538 56.379 55.803 0.063 0.000 0.872 61 Q CB -1.136 27.636 28.738 0.056 0.000 1.151 61 Q HN 0.357 nan 8.270 nan 0.000 0.417 62 I N 0.553 121.160 120.570 0.061 0.000 2.392 62 I HA 0.336 4.508 4.170 0.003 0.000 0.295 62 I C 0.427 176.559 176.117 0.025 0.000 0.985 62 I CA -1.148 60.176 61.300 0.040 0.000 1.221 62 I CB 1.198 39.217 38.000 0.032 0.000 1.366 62 I HN 0.251 nan 8.210 nan 0.000 0.467 63 L N 8.143 129.375 121.223 0.015 0.000 2.292 63 L HA 0.574 4.916 4.340 0.003 0.000 0.284 63 L C -0.630 176.244 176.870 0.007 0.000 1.065 63 L CA 0.314 55.162 54.840 0.013 0.000 0.806 63 L CB 0.473 42.539 42.059 0.012 0.000 1.175 63 L HN 0.387 nan 8.230 nan 0.000 0.431 64 I N 4.051 124.629 120.570 0.013 0.000 2.686 64 I HA 0.367 4.539 4.170 0.003 0.000 0.295 64 I C -0.739 175.391 176.117 0.021 0.000 1.114 64 I CA -0.663 60.643 61.300 0.011 0.000 1.038 64 I CB 2.330 40.335 38.000 0.009 0.000 1.238 64 I HN 0.569 nan 8.210 nan 0.000 0.420 65 E N 6.231 126.444 120.200 0.021 0.000 2.113 65 E HA 0.540 4.892 4.350 0.003 0.000 0.273 65 E C -1.105 175.520 176.600 0.043 0.000 0.924 65 E CA -0.451 55.969 56.400 0.035 0.000 0.764 65 E CB 2.197 31.911 29.700 0.023 0.000 1.104 65 E HN 0.379 nan 8.360 nan 0.000 0.406 66 I N 2.509 123.121 120.570 0.070 0.000 2.354 66 I HA 0.156 4.328 4.170 0.003 0.000 0.286 66 I C -0.079 176.110 176.117 0.121 0.000 1.007 66 I CA -0.826 60.512 61.300 0.063 0.000 1.167 66 I CB 1.196 39.215 38.000 0.031 0.000 1.320 66 I HN 0.721 nan 8.210 nan 0.000 0.458 67 C N 5.298 124.657 119.300 0.098 0.000 4.235 67 C HA -0.161 4.300 4.460 0.003 0.000 0.301 67 C C 1.625 176.739 174.990 0.206 0.000 1.409 67 C CA 0.698 59.795 59.018 0.132 0.000 2.024 67 C CB -2.555 25.257 27.740 0.120 0.000 1.286 67 C HN 1.310 nan 8.230 nan 0.000 0.746 68 G N -1.264 107.601 108.800 0.107 0.000 2.176 68 G HA2 -0.243 3.719 3.960 0.003 0.000 0.253 68 G HA3 -0.243 3.719 3.960 0.003 0.000 0.253 68 G C -0.344 174.500 174.900 -0.094 0.000 0.979 68 G CA 0.634 45.732 45.100 -0.003 0.000 0.641 68 G HN 0.894 nan 8.290 nan 0.000 0.530 69 H N 1.048 120.119 119.070 0.002 0.000 2.556 69 H HA 0.560 5.118 4.556 0.003 0.000 0.310 69 H C 0.457 175.786 175.328 0.003 0.000 1.057 69 H CA -0.367 55.683 56.048 0.003 0.000 1.264 69 H CB 0.932 30.696 29.762 0.004 0.000 1.404 69 H HN 0.228 nan 8.280 nan 0.000 0.462 70 K N 2.066 122.511 120.400 0.076 0.000 2.326 70 K HA 0.632 4.954 4.320 0.003 0.000 0.275 70 K C -0.370 176.265 176.600 0.059 0.000 1.018 70 K CA -0.352 55.966 56.287 0.051 0.000 0.962 70 K CB 0.937 33.451 32.500 0.023 0.000 0.953 70 K HN 0.684 nan 8.250 nan 0.000 0.475 71 A N 3.191 126.038 122.820 0.044 0.000 2.572 71 A HA 0.664 4.986 4.320 0.003 0.000 0.295 71 A C -1.177 176.425 177.584 0.029 0.000 1.072 71 A CA -0.802 51.257 52.037 0.038 0.000 0.691 71 A CB 1.050 20.072 19.000 0.037 0.000 1.291 71 A HN 0.640 nan 8.150 nan 0.000 0.404 72 I N 0.752 121.338 120.570 0.028 0.000 2.509 72 I HA 0.761 4.933 4.170 0.003 0.000 0.293 72 I C 0.537 176.672 176.117 0.030 0.000 1.020 72 I CA -0.312 61.004 61.300 0.028 0.000 1.088 72 I CB 2.436 40.452 38.000 0.027 0.000 1.267 72 I HN 1.053 nan 8.210 nan 0.000 0.430 73 G N 2.709 111.530 108.800 0.035 0.000 2.320 73 G HA2 0.268 4.230 3.960 0.003 0.000 0.296 73 G HA3 0.268 4.230 3.960 0.003 0.000 0.296 73 G C -1.339 173.592 174.900 0.052 0.000 1.306 73 G CA -0.615 44.508 45.100 0.039 0.000 0.836 73 G HN 0.372 nan 8.290 nan 0.000 0.517 74 T N 0.145 114.733 114.554 0.055 0.000 2.884 74 T HA 0.513 4.865 4.350 0.003 0.000 0.298 74 T C -0.095 174.650 174.700 0.075 0.000 0.998 74 T CA 0.057 62.203 62.100 0.076 0.000 1.124 74 T CB 1.258 70.166 68.868 0.067 0.000 0.931 74 T HN 0.626 nan 8.240 nan 0.000 0.531 75 V N 4.771 124.750 119.914 0.108 0.000 2.588 75 V HA 0.444 4.566 4.120 0.003 0.000 0.304 75 V C -0.320 175.857 176.094 0.138 0.000 1.042 75 V CA -0.895 61.460 62.300 0.091 0.000 0.877 75 V CB 1.783 33.639 31.823 0.055 0.000 0.996 75 V HN 0.701 nan 8.190 nan 0.000 0.425 76 L N 4.850 126.129 121.223 0.093 0.000 2.295 76 L HA 0.697 5.039 4.340 0.003 0.000 0.285 76 L C -0.694 176.219 176.870 0.072 0.000 1.035 76 L CA -0.791 54.106 54.840 0.096 0.000 0.806 76 L CB 1.843 43.938 42.059 0.059 0.000 1.214 76 L HN 0.337 nan 8.230 nan 0.000 0.426 77 V N 2.069 122.033 119.914 0.084 0.000 2.448 77 V HA 0.929 5.051 4.120 0.003 0.000 0.295 77 V C 0.342 176.427 176.094 -0.015 0.000 1.025 77 V CA -0.252 62.065 62.300 0.027 0.000 0.859 77 V CB 1.361 33.206 31.823 0.037 0.000 0.988 77 V HN 1.007 nan 8.190 nan 0.000 0.431 78 G N 4.756 113.542 108.800 -0.024 0.000 2.428 78 G HA2 0.461 4.423 3.960 0.003 0.000 0.304 78 G HA3 0.461 4.423 3.960 0.003 0.000 0.304 78 G C -3.039 171.846 174.900 -0.025 0.000 1.303 78 G CA -0.525 44.556 45.100 -0.031 0.000 0.825 78 G HN 0.385 nan 8.290 nan 0.000 0.484 79 P HA 0.144 nan 4.420 nan 0.000 0.249 79 P C 0.328 177.620 177.300 -0.012 0.000 1.686 79 P CA 0.399 63.490 63.100 -0.015 0.000 0.873 79 P CB -0.355 31.339 31.700 -0.010 0.000 1.828 80 T N 1.937 116.482 114.554 -0.014 0.000 2.897 80 T HA 0.236 4.588 4.350 0.003 0.000 0.294 80 T C -0.842 173.849 174.700 -0.015 0.000 1.004 80 T CA -1.754 60.336 62.100 -0.015 0.000 1.106 80 T CB 0.620 69.478 68.868 -0.017 0.000 0.949 80 T HN 0.086 nan 8.240 nan 0.000 0.520 81 P HA 0.112 nan 4.420 nan 0.000 0.226 81 P C 0.188 177.480 177.300 -0.013 0.000 1.153 81 P CA 0.404 63.495 63.100 -0.013 0.000 0.777 81 P CB 0.282 31.974 31.700 -0.013 0.000 0.794 82 V N 0.062 119.967 119.914 -0.015 0.000 3.012 82 V HA 0.345 4.467 4.120 0.003 0.000 0.307 82 V C -1.361 174.724 176.094 -0.015 0.000 1.166 82 V CA -1.108 61.183 62.300 -0.014 0.000 0.974 82 V CB 2.268 34.083 31.823 -0.013 0.000 1.040 82 V HN -0.154 nan 8.190 nan 0.000 0.428 83 N N 4.928 123.620 118.700 -0.014 0.000 2.475 83 N HA 0.434 5.176 4.740 0.003 0.000 0.267 83 N C -0.735 174.768 175.510 -0.013 0.000 1.169 83 N CA 0.303 53.345 53.050 -0.014 0.000 0.947 83 N CB 1.011 39.490 38.487 -0.014 0.000 1.061 83 N HN 0.576 nan 8.380 nan 0.000 0.466 84 I N 3.196 123.759 120.570 -0.013 0.000 2.436 84 I HA 0.285 4.457 4.170 0.003 0.000 0.289 84 I C -0.298 175.814 176.117 -0.009 0.000 1.010 84 I CA -0.765 60.527 61.300 -0.013 0.000 1.098 84 I CB 1.666 39.656 38.000 -0.016 0.000 1.266 84 I HN 0.150 nan 8.210 nan 0.000 0.434 85 I N 5.590 126.154 120.570 -0.010 0.000 2.297 85 I HA 0.356 4.528 4.170 0.003 0.000 0.291 85 I C 0.862 176.973 176.117 -0.009 0.000 1.033 85 I CA 0.033 61.329 61.300 -0.007 0.000 1.253 85 I CB 0.607 38.602 38.000 -0.009 0.000 1.396 85 I HN 0.605 nan 8.210 nan 0.000 0.476 86 G N 5.756 114.553 108.800 -0.005 0.000 2.537 86 G HA2 0.375 4.337 3.960 0.003 0.000 0.297 86 G HA3 0.375 4.337 3.960 0.003 0.000 0.297 86 G C 0.929 175.826 174.900 -0.004 0.000 1.310 86 G CA -0.513 44.584 45.100 -0.006 0.000 1.027 86 G HN 0.563 nan 8.290 nan 0.000 0.505 87 R N 0.147 120.645 120.500 -0.004 0.000 2.105 87 R HA -0.157 4.184 4.340 0.003 0.000 0.239 87 R C 2.466 178.768 176.300 0.002 0.000 1.135 87 R CA 1.588 57.687 56.100 -0.002 0.000 0.967 87 R CB -0.250 30.049 30.300 -0.001 0.000 0.861 87 R HN 0.721 nan 8.270 nan 0.000 0.442 88 N N 1.251 119.955 118.700 0.006 0.000 2.192 88 N HA -0.209 4.533 4.740 0.003 0.000 0.188 88 N C 1.524 177.040 175.510 0.011 0.000 1.013 88 N CA 1.569 54.626 53.050 0.011 0.000 0.863 88 N CB -0.279 38.219 38.487 0.017 0.000 0.990 88 N HN 0.317 nan 8.380 nan 0.000 0.430 89 L N -0.330 120.898 121.223 0.008 0.000 2.425 89 L HA 0.221 4.563 4.340 0.003 0.000 0.215 89 L C 2.434 179.302 176.870 -0.002 0.000 1.065 89 L CA -0.015 54.830 54.840 0.007 0.000 0.842 89 L CB -0.126 41.938 42.059 0.008 0.000 1.033 89 L HN -0.013 nan 8.230 nan 0.000 0.474 90 L N 0.229 121.447 121.223 -0.008 0.000 2.131 90 L HA -0.186 4.156 4.340 0.003 0.000 0.210 90 L C 2.800 179.659 176.870 -0.019 0.000 1.092 90 L CA 1.914 56.742 54.840 -0.020 0.000 0.759 90 L CB -0.944 41.104 42.059 -0.019 0.000 0.903 90 L HN 0.454 nan 8.230 nan 0.000 0.435 91 T N -3.836 110.713 114.554 -0.008 0.000 2.867 91 T HA -0.181 4.171 4.350 0.003 0.000 0.268 91 T C 1.813 176.511 174.700 -0.002 0.000 1.057 91 T CA 0.680 62.777 62.100 -0.005 0.000 1.136 91 T CB -0.193 68.675 68.868 0.001 0.000 0.874 91 T HN 0.234 nan 8.240 nan 0.000 0.466 92 Q N 1.374 121.176 119.800 0.003 0.000 2.291 92 Q HA 0.108 4.450 4.340 0.003 0.000 0.205 92 Q C 2.349 178.358 176.000 0.015 0.000 0.970 92 Q CA 1.029 56.840 55.803 0.013 0.000 0.876 92 Q CB -0.464 28.286 28.738 0.020 0.000 0.935 92 Q HN 0.903 nan 8.270 nan 0.000 0.455 93 I N -4.393 116.170 120.570 -0.012 0.000 3.875 93 I HA 0.390 4.561 4.170 0.003 0.000 0.329 93 I C 0.777 176.848 176.117 -0.075 0.000 1.295 93 I CA 0.466 61.737 61.300 -0.047 0.000 1.129 93 I CB -0.046 37.870 38.000 -0.141 0.000 1.008 93 I HN 0.096 nan 8.210 nan 0.000 0.413 94 G N 1.682 110.460 108.800 -0.036 0.000 2.198 94 G HA2 -0.305 3.657 3.960 0.003 0.000 0.257 94 G HA3 -0.305 3.657 3.960 0.003 0.000 0.257 94 G C 0.200 175.073 174.900 -0.044 0.000 1.042 94 G CA 0.104 45.187 45.100 -0.029 0.000 0.791 94 G HN 0.604 nan 8.290 nan 0.000 0.502 95 C N 2.014 121.282 119.300 -0.052 0.000 2.585 95 C HA 0.784 5.246 4.460 0.003 0.000 0.406 95 C C 1.178 176.154 174.990 -0.024 0.000 1.312 95 C CA 0.762 59.751 59.018 -0.048 0.000 1.924 95 C CB -0.496 27.211 27.740 -0.054 0.000 2.578 95 C HN 1.101 nan 8.230 nan 0.000 0.580 96 T N 4.645 119.189 114.554 -0.017 0.000 2.906 96 T HA 0.622 4.974 4.350 0.003 0.000 0.295 96 T C -0.970 173.737 174.700 0.012 0.000 1.075 96 T CA -0.894 61.205 62.100 -0.002 0.000 1.005 96 T CB 1.283 70.149 68.868 -0.003 0.000 1.136 96 T HN 0.440 nan 8.240 nan 0.000 0.498 97 L N 2.333 123.577 121.223 0.034 0.000 2.289 97 L HA 0.626 4.968 4.340 0.003 0.000 0.285 97 L C -0.790 176.146 176.870 0.110 0.000 1.049 97 L CA -0.315 54.568 54.840 0.072 0.000 0.804 97 L CB 0.846 42.959 42.059 0.091 0.000 1.195 97 L HN 0.824 nan 8.230 nan 0.000 0.428 98 N N 4.426 123.206 118.700 0.133 0.000 2.249 98 N HA 0.785 5.527 4.740 0.003 0.000 0.296 98 N C -1.176 174.475 175.510 0.235 0.000 1.051 98 N CA -0.442 52.674 53.050 0.110 0.000 0.815 98 N CB 1.939 40.445 38.487 0.031 0.000 1.487 98 N HN 0.395 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.931 119.950 -0.031 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.034 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