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 1ec1_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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.781 120.594 119.800 0.021 0.000 2.347 2 Q HA 0.605 4.946 4.340 0.003 0.000 0.262 2 Q C -0.920 175.091 176.000 0.019 0.000 0.980 2 Q CA -0.599 55.215 55.803 0.018 0.000 0.867 2 Q CB 0.759 29.513 28.738 0.027 0.000 1.242 2 Q HN 0.342 nan 8.270 nan 0.000 0.453 3 I N 4.224 124.797 120.570 0.006 0.000 2.339 3 I HA 0.233 4.405 4.170 0.003 0.000 0.290 3 I C 0.606 176.717 176.117 -0.009 0.000 0.994 3 I CA -0.669 60.634 61.300 0.005 0.000 1.191 3 I CB 1.595 39.590 38.000 -0.009 0.000 1.343 3 I HN 0.668 nan 8.210 nan 0.000 0.458 4 T N 3.814 118.376 114.554 0.013 0.000 2.849 4 T HA 0.449 4.800 4.350 0.003 0.000 0.284 4 T C 0.477 175.113 174.700 -0.106 0.000 1.004 4 T CA -0.623 61.450 62.100 -0.044 0.000 1.021 4 T CB 1.378 70.306 68.868 0.100 0.000 1.013 4 T HN 0.481 nan 8.240 nan 0.000 0.527 5 L N 0.141 121.186 121.223 -0.297 0.000 2.872 5 L HA 0.321 4.663 4.340 0.003 0.000 0.245 5 L C 1.112 177.841 176.870 -0.236 0.000 1.211 5 L CA -0.579 54.113 54.840 -0.246 0.000 1.013 5 L CB -0.324 41.577 42.059 -0.264 0.000 1.326 5 L HN 0.774 nan 8.230 nan 0.000 0.525 6 W N 0.546 121.838 121.300 -0.014 0.000 2.374 6 W HA -0.086 4.576 4.660 0.003 0.000 0.288 6 W C 1.131 177.642 176.519 -0.014 0.000 1.218 6 W CA 0.130 57.467 57.345 -0.013 0.000 1.245 6 W CB 0.052 29.507 29.460 -0.009 0.000 1.126 6 W HN 0.200 nan 8.180 nan 0.000 0.545 7 Q N -1.027 118.879 119.800 0.176 0.000 2.445 7 Q HA 0.377 4.718 4.340 0.003 0.000 0.281 7 Q C -0.293 175.729 176.000 0.037 0.000 1.101 7 Q CA -0.943 54.918 55.803 0.097 0.000 0.833 7 Q CB 1.089 29.882 28.738 0.091 0.000 1.416 7 Q HN -0.130 nan 8.270 nan 0.000 0.451 8 R N 2.104 122.616 120.500 0.021 0.000 2.522 8 R HA 0.109 4.451 4.340 0.003 0.000 0.284 8 R C -1.889 174.411 176.300 -0.001 0.000 1.032 8 R CA -1.037 55.062 56.100 -0.001 0.000 1.049 8 R CB -0.044 30.254 30.300 -0.002 0.000 0.956 8 R HN 0.366 nan 8.270 nan 0.000 0.422 9 P HA 0.008 nan 4.420 nan 0.000 0.241 9 P C -0.684 176.609 177.300 -0.012 0.000 1.760 9 P CA 0.343 63.435 63.100 -0.014 0.000 1.081 9 P CB 0.081 31.764 31.700 -0.029 0.000 1.975 10 L N 3.092 124.313 121.223 -0.003 0.000 2.305 10 L HA 0.437 4.779 4.340 0.003 0.000 0.281 10 L C 0.915 177.784 176.870 -0.002 0.000 1.085 10 L CA -0.731 54.107 54.840 -0.004 0.000 0.813 10 L CB 1.498 43.557 42.059 -0.000 0.000 1.157 10 L HN 0.118 nan 8.230 nan 0.000 0.436 11 V N -0.552 119.359 119.914 -0.005 0.000 3.141 11 V HA 0.613 4.735 4.120 0.003 0.000 0.312 11 V C -0.149 175.945 176.094 -0.001 0.000 1.157 11 V CA -0.674 61.625 62.300 -0.002 0.000 1.041 11 V CB 1.934 33.752 31.823 -0.008 0.000 1.071 11 V HN 0.630 nan 8.190 nan 0.000 0.441 12 T N 3.942 118.499 114.554 0.005 0.000 2.806 12 T HA 0.712 5.064 4.350 0.003 0.000 0.290 12 T C -0.062 174.642 174.700 0.007 0.000 0.966 12 T CA 0.026 62.129 62.100 0.005 0.000 1.060 12 T CB 0.635 69.508 68.868 0.009 0.000 0.927 12 T HN 0.970 nan 8.240 nan 0.000 0.485 13 I N -0.284 120.287 120.570 0.002 0.000 2.785 13 I HA 0.751 4.923 4.170 0.003 0.000 0.302 13 I C -0.764 175.353 176.117 0.000 0.000 1.069 13 I CA -1.238 60.064 61.300 0.003 0.000 1.045 13 I CB 2.285 40.283 38.000 -0.003 0.000 1.236 13 I HN 0.373 nan 8.210 nan 0.000 0.429 14 K N 5.799 126.201 120.400 0.003 0.000 2.358 14 K HA 0.704 5.025 4.320 0.003 0.000 0.260 14 K C -1.784 174.812 176.600 -0.007 0.000 0.956 14 K CA -0.722 55.564 56.287 -0.002 0.000 0.834 14 K CB 2.088 34.590 32.500 0.003 0.000 1.102 14 K HN 0.844 nan 8.250 nan 0.000 0.431 15 I N 2.732 123.292 120.570 -0.017 0.000 2.649 15 I HA 0.323 4.495 4.170 0.003 0.000 0.289 15 I C 0.207 176.303 176.117 -0.035 0.000 1.222 15 I CA 0.139 61.423 61.300 -0.027 0.000 1.046 15 I CB 1.680 39.659 38.000 -0.036 0.000 1.272 15 I HN 0.883 nan 8.210 nan 0.000 0.425 16 G N 4.506 113.285 108.800 -0.035 0.000 2.179 16 G HA2 -0.137 3.825 3.960 0.003 0.000 0.257 16 G HA3 -0.137 3.825 3.960 0.003 0.000 0.257 16 G C 1.092 175.977 174.900 -0.025 0.000 1.010 16 G CA 0.513 45.591 45.100 -0.037 0.000 0.736 16 G HN 2.155 nan 8.290 nan 0.000 0.513 17 G N -1.933 106.857 108.800 -0.018 0.000 2.184 17 G HA2 -0.269 3.693 3.960 0.003 0.000 0.264 17 G HA3 -0.269 3.693 3.960 0.003 0.000 0.264 17 G C 0.284 175.176 174.900 -0.013 0.000 0.975 17 G CA 1.223 46.316 45.100 -0.013 0.000 0.642 17 G HN 1.226 nan 8.290 nan 0.000 0.536 18 Q N -0.366 119.424 119.800 -0.018 0.000 2.230 18 Q HA 0.700 5.042 4.340 0.003 0.000 0.253 18 Q C 0.169 176.160 176.000 -0.015 0.000 0.919 18 Q CA -0.603 55.190 55.803 -0.018 0.000 0.908 18 Q CB 1.751 30.474 28.738 -0.025 0.000 1.245 18 Q HN 0.353 nan 8.270 nan 0.000 0.437 19 L N 2.609 123.826 121.223 -0.011 0.000 2.292 19 L HA 0.473 4.814 4.340 0.003 0.000 0.284 19 L C -0.136 176.728 176.870 -0.010 0.000 1.065 19 L CA -0.189 54.647 54.840 -0.008 0.000 0.806 19 L CB 0.771 42.827 42.059 -0.004 0.000 1.175 19 L HN 0.474 nan 8.230 nan 0.000 0.431 20 K N 2.034 122.427 120.400 -0.010 0.000 2.480 20 K HA 0.409 4.731 4.320 0.003 0.000 0.258 20 K C -1.229 175.365 176.600 -0.009 0.000 0.990 20 K CA -0.872 55.408 56.287 -0.012 0.000 0.857 20 K CB 2.720 35.209 32.500 -0.018 0.000 1.384 20 K HN 0.433 nan 8.250 nan 0.000 0.446 21 E N 0.999 121.193 120.200 -0.009 0.000 2.156 21 E HA 0.544 4.896 4.350 0.003 0.000 0.279 21 E C -1.625 174.969 176.600 -0.011 0.000 0.965 21 E CA -0.569 55.826 56.400 -0.008 0.000 0.789 21 E CB 1.377 31.074 29.700 -0.006 0.000 1.098 21 E HN 0.615 nan 8.360 nan 0.000 0.397 22 A N 4.010 126.824 122.820 -0.011 0.000 2.515 22 A HA 0.535 4.857 4.320 0.003 0.000 0.296 22 A C -1.677 175.898 177.584 -0.015 0.000 1.094 22 A CA -0.785 51.244 52.037 -0.014 0.000 0.718 22 A CB 1.360 20.351 19.000 -0.015 0.000 1.307 22 A HN 0.573 nan 8.150 nan 0.000 0.408 23 L N 1.452 122.664 121.223 -0.017 0.000 2.276 23 L HA 0.500 4.842 4.340 0.003 0.000 0.286 23 L C -0.619 176.237 176.870 -0.024 0.000 1.061 23 L CA -0.255 54.573 54.840 -0.020 0.000 0.807 23 L CB 0.732 42.778 42.059 -0.022 0.000 1.177 23 L HN 0.578 nan 8.230 nan 0.000 0.429 24 L N 5.084 126.291 121.223 -0.027 0.000 2.363 24 L HA 0.235 4.577 4.340 0.003 0.000 0.286 24 L C -0.344 176.505 176.870 -0.034 0.000 1.106 24 L CA -0.072 54.749 54.840 -0.031 0.000 0.859 24 L CB 0.096 42.134 42.059 -0.036 0.000 1.223 24 L HN 0.570 nan 8.230 nan 0.000 0.446 25 D N 2.138 122.519 120.400 -0.031 0.000 2.473 25 D HA 0.087 4.729 4.640 0.003 0.000 0.226 25 D C 1.336 177.616 176.300 -0.033 0.000 1.089 25 D CA -0.318 53.661 54.000 -0.034 0.000 0.883 25 D CB 1.425 42.205 40.800 -0.032 0.000 1.029 25 D HN 0.563 nan 8.370 nan 0.000 0.517 26 T N -0.240 114.292 114.554 -0.037 0.000 3.051 26 T HA -0.010 4.342 4.350 0.003 0.000 0.269 26 T C 1.634 176.315 174.700 -0.031 0.000 1.127 26 T CA 0.635 62.716 62.100 -0.032 0.000 1.107 26 T CB 0.078 68.925 68.868 -0.035 0.000 0.898 26 T HN 0.293 nan 8.240 nan 0.000 0.517 27 G N 0.481 109.258 108.800 -0.037 0.000 3.042 27 G HA2 0.513 4.475 3.960 0.003 0.000 0.212 27 G HA3 0.513 4.475 3.960 0.003 0.000 0.212 27 G C 0.403 175.282 174.900 -0.035 0.000 1.166 27 G CA -0.006 45.072 45.100 -0.037 0.000 0.767 27 G HN 0.799 nan 8.290 nan 0.000 0.546 28 A N 0.432 123.234 122.820 -0.031 0.000 2.260 28 A HA 0.537 4.859 4.320 0.003 0.000 0.314 28 A C 0.600 178.173 177.584 -0.018 0.000 1.257 28 A CA -0.478 51.542 52.037 -0.028 0.000 0.871 28 A CB 0.859 19.843 19.000 -0.027 0.000 1.166 28 A HN 0.032 nan 8.150 nan 0.000 0.522 29 D N 0.920 121.312 120.400 -0.014 0.000 2.144 29 D HA -0.042 4.600 4.640 0.003 0.000 0.200 29 D C 0.103 176.404 176.300 0.002 0.000 0.978 29 D CA 1.556 55.554 54.000 -0.004 0.000 0.833 29 D CB 0.264 41.065 40.800 0.001 0.000 0.961 29 D HN 0.627 nan 8.370 nan 0.000 0.470 30 D N -0.729 119.672 120.400 0.002 0.000 2.414 30 D HA 0.275 4.916 4.640 0.003 0.000 0.241 30 D C -0.338 175.965 176.300 0.005 0.000 1.008 30 D CA -0.314 53.692 54.000 0.010 0.000 1.001 30 D CB 1.476 42.287 40.800 0.019 0.000 1.277 30 D HN -0.261 nan 8.370 nan 0.000 0.538 31 T N 0.549 115.111 114.554 0.012 0.000 2.767 31 T HA 0.448 4.800 4.350 0.003 0.000 0.284 31 T C -0.256 174.450 174.700 0.011 0.000 0.973 31 T CA -0.496 61.608 62.100 0.007 0.000 0.996 31 T CB 0.919 69.793 68.868 0.010 0.000 0.927 31 T HN 0.033 nan 8.240 nan 0.000 0.456 32 V N 5.635 125.549 119.914 0.000 0.000 2.483 32 V HA 0.527 4.649 4.120 0.003 0.000 0.297 32 V C -0.360 175.728 176.094 -0.010 0.000 1.027 32 V CA -0.849 61.451 62.300 -0.000 0.000 0.855 32 V CB 1.437 33.256 31.823 -0.006 0.000 0.995 32 V HN 0.724 nan 8.190 nan 0.000 0.424 33 L N 3.621 124.837 121.223 -0.013 0.000 2.333 33 L HA 0.611 4.953 4.340 0.003 0.000 0.269 33 L C 0.610 177.462 176.870 -0.030 0.000 1.010 33 L CA -0.762 54.063 54.840 -0.025 0.000 0.818 33 L CB 2.019 44.057 42.059 -0.036 0.000 1.306 33 L HN 0.807 nan 8.230 nan 0.000 0.430 34 E N 1.128 121.309 120.200 -0.032 0.000 2.422 34 E HA 0.039 4.390 4.350 0.003 0.000 0.260 34 E C -0.692 175.882 176.600 -0.044 0.000 1.108 34 E CA -0.744 55.636 56.400 -0.033 0.000 0.943 34 E CB 0.604 30.287 29.700 -0.029 0.000 0.961 34 E HN 0.336 nan 8.360 nan 0.000 0.443 35 E N 1.628 121.802 120.200 -0.044 0.000 2.765 35 E HA -0.070 4.282 4.350 0.003 0.000 0.256 35 E C 0.072 176.636 176.600 -0.060 0.000 0.935 35 E CA 0.990 57.357 56.400 -0.055 0.000 0.954 35 E CB -0.064 29.608 29.700 -0.048 0.000 0.908 35 E HN 0.529 nan 8.360 nan 0.000 0.500 36 M N -0.396 119.156 119.600 -0.080 0.000 2.833 36 M HA 0.350 4.832 4.480 0.003 0.000 0.270 36 M C -0.757 175.474 176.300 -0.115 0.000 1.209 36 M CA -0.907 54.341 55.300 -0.087 0.000 0.826 36 M CB 1.918 34.463 32.600 -0.092 0.000 1.657 36 M HN 0.085 nan 8.290 nan 0.000 0.492 37 S N 1.204 116.843 115.700 -0.102 0.000 2.457 37 S HA 0.799 5.271 4.470 0.003 0.000 0.289 37 S C -1.081 173.415 174.600 -0.173 0.000 1.163 37 S CA -0.631 57.508 58.200 -0.100 0.000 1.078 37 S CB 0.348 63.524 63.200 -0.040 0.000 0.987 37 S HN 0.601 nan 8.310 nan 0.000 0.482 38 L N 5.966 127.021 121.223 -0.281 0.000 2.370 38 L HA 0.611 4.953 4.340 0.003 0.000 0.266 38 L C -2.007 174.805 176.870 -0.096 0.000 1.002 38 L CA -2.154 52.453 54.840 -0.388 0.000 0.818 38 L CB 2.391 43.836 42.059 -1.024 0.000 1.325 38 L HN 0.545 nan 8.230 nan 0.000 0.418 39 P HA 0.418 nan 4.420 nan 0.000 0.276 39 P C -0.065 177.388 177.300 0.255 0.000 1.244 39 P CA 0.213 63.387 63.100 0.124 0.000 0.801 39 P CB 1.428 33.167 31.700 0.066 0.000 1.006 40 G N -1.158 107.784 108.800 0.236 0.000 2.710 40 G HA2 0.260 4.222 3.960 0.003 0.000 0.668 40 G HA3 0.260 4.222 3.960 0.003 0.000 0.668 40 G C -0.317 174.724 174.900 0.236 0.000 1.320 40 G CA -0.328 44.905 45.100 0.221 0.000 0.860 40 G HN 0.742 nan 8.290 nan 0.000 0.538 41 R N -0.396 120.151 120.500 0.078 0.000 2.528 41 R HA 0.780 5.122 4.340 0.003 0.000 0.271 41 R C 0.521 176.721 176.300 -0.166 0.000 1.056 41 R CA 0.637 56.672 56.100 -0.109 0.000 1.117 41 R CB 0.553 30.754 30.300 -0.165 0.000 1.085 41 R HN 1.889 nan 8.270 nan 0.000 0.530 42 W N -0.360 120.736 121.300 -0.340 0.000 3.029 42 W HA 0.669 5.331 4.660 0.003 0.000 0.339 42 W C -1.224 175.134 176.519 -0.268 0.000 1.198 42 W CA -1.097 55.936 57.345 -0.519 0.000 1.148 42 W CB 1.160 29.996 29.460 -1.040 0.000 1.451 42 W HN 0.542 nan 8.180 nan 0.000 0.564 43 K N 2.261 122.731 120.400 0.117 0.000 2.259 43 K HA 0.441 4.763 4.320 0.003 0.000 0.252 43 K C -2.450 174.334 176.600 0.307 0.000 0.936 43 K CA -1.728 54.610 56.287 0.085 0.000 0.810 43 K CB 2.652 35.162 32.500 0.018 0.000 1.143 43 K HN 0.035 nan 8.250 nan 0.000 0.427 44 P HA 0.138 nan 4.420 nan 0.000 0.275 44 P C -1.226 176.159 177.300 0.142 0.000 1.228 44 P CA -0.250 63.017 63.100 0.280 0.000 0.786 44 P CB 1.065 32.919 31.700 0.256 0.000 0.927 45 K N 2.196 122.663 120.400 0.112 0.000 2.562 45 K HA 0.461 4.783 4.320 0.003 0.000 0.267 45 K C -1.189 175.467 176.600 0.093 0.000 0.938 45 K CA -0.746 55.594 56.287 0.089 0.000 0.840 45 K CB 1.578 34.130 32.500 0.087 0.000 1.390 45 K HN 0.303 nan 8.250 nan 0.000 0.428 46 M N 5.379 125.044 119.600 0.108 0.000 2.149 46 M HA 0.395 4.877 4.480 0.003 0.000 0.342 46 M C -0.309 176.162 176.300 0.285 0.000 1.068 46 M CA -0.689 54.715 55.300 0.174 0.000 0.991 46 M CB 0.628 33.290 32.600 0.103 0.000 1.596 46 M HN 0.549 nan 8.290 nan 0.000 0.439 47 I N 0.087 120.814 120.570 0.262 0.000 2.474 47 I HA 0.934 5.106 4.170 0.003 0.000 0.294 47 I C 0.143 176.220 176.117 -0.067 0.000 1.005 47 I CA -0.780 60.611 61.300 0.152 0.000 1.113 47 I CB 2.022 40.049 38.000 0.045 0.000 1.289 47 I HN 0.617 nan 8.210 nan 0.000 0.436 48 G N 2.716 111.203 108.800 -0.522 0.000 2.441 48 G HA2 0.798 4.760 3.960 0.003 0.000 0.334 48 G HA3 0.798 4.760 3.960 0.003 0.000 0.334 48 G C -0.542 174.021 174.900 -0.562 0.000 1.161 48 G CA -0.528 43.824 45.100 -1.246 0.000 0.935 48 G HN 1.092 nan 8.290 nan 0.000 0.488 49 G N -0.647 107.882 108.800 -0.452 0.000 2.753 49 G HA2 0.445 4.407 3.960 0.003 0.000 0.303 49 G HA3 0.445 4.407 3.960 0.003 0.000 0.303 49 G C -0.955 173.830 174.900 -0.192 0.000 1.242 49 G CA -0.811 44.144 45.100 -0.242 0.000 0.810 49 G HN 0.540 nan 8.290 nan 0.000 0.515 50 I N 1.717 122.215 120.570 -0.119 0.000 2.618 50 I HA 0.359 4.531 4.170 0.003 0.000 0.284 50 I C 1.631 177.704 176.117 -0.074 0.000 1.146 50 I CA 1.935 63.185 61.300 -0.083 0.000 1.425 50 I CB 0.217 38.181 38.000 -0.059 0.000 1.383 50 I HN 1.444 nan 8.210 nan 0.000 0.562 51 G N 4.088 112.855 108.800 -0.054 0.000 2.213 51 G HA2 -0.025 3.937 3.960 0.003 0.000 0.236 51 G HA3 -0.025 3.937 3.960 0.003 0.000 0.236 51 G C 0.577 175.465 174.900 -0.020 0.000 0.991 51 G CA 0.077 45.158 45.100 -0.031 0.000 0.629 51 G HN 1.600 nan 8.290 nan 0.000 0.517 52 G N -1.382 107.381 108.800 -0.062 0.000 2.352 52 G HA2 0.381 4.343 3.960 0.003 0.000 0.324 52 G HA3 0.381 4.343 3.960 0.003 0.000 0.324 52 G C -0.500 174.325 174.900 -0.125 0.000 1.249 52 G CA -0.184 44.911 45.100 -0.009 0.000 1.053 52 G HN 1.097 nan 8.290 nan 0.000 0.492 53 F N 0.700 120.650 119.950 0.000 0.000 2.432 53 F HA 0.796 5.323 4.527 -0.000 0.000 0.329 53 F C 1.126 176.926 175.800 0.000 0.000 1.076 53 F CA -0.267 57.733 58.000 0.001 0.000 1.018 53 F CB 1.647 40.649 39.000 0.003 0.000 1.201 53 F HN 0.629 nan 8.300 nan 0.000 0.489 54 I N -0.742 119.931 120.570 0.170 0.000 2.828 54 I HA 0.557 4.729 4.170 0.003 0.000 0.302 54 I C -1.083 175.096 176.117 0.103 0.000 1.101 54 I CA -1.180 60.178 61.300 0.097 0.000 1.031 54 I CB 2.189 40.211 38.000 0.037 0.000 1.231 54 I HN 0.453 nan 8.210 nan 0.000 0.427 55 K N 4.372 124.813 120.400 0.067 0.000 2.201 55 K HA 0.662 4.984 4.320 0.003 0.000 0.278 55 K C -0.757 175.857 176.600 0.023 0.000 1.027 55 K CA -0.570 55.749 56.287 0.054 0.000 0.909 55 K CB 1.404 33.928 32.500 0.039 0.000 1.062 55 K HN 0.683 nan 8.250 nan 0.000 0.465 56 V N 0.734 120.663 119.914 0.025 0.000 3.141 56 V HA 0.637 4.759 4.120 0.003 0.000 0.312 56 V C -1.004 175.076 176.094 -0.023 0.000 1.157 56 V CA -1.251 61.046 62.300 -0.005 0.000 1.041 56 V CB 1.844 33.681 31.823 0.023 0.000 1.071 56 V HN 0.768 nan 8.190 nan 0.000 0.441 57 R N 1.449 121.901 120.500 -0.079 0.000 2.338 57 R HA 0.473 4.815 4.340 0.003 0.000 0.317 57 R C -0.708 175.613 176.300 0.034 0.000 0.968 57 R CA -0.456 55.558 56.100 -0.143 0.000 0.849 57 R CB 1.841 31.771 30.300 -0.617 0.000 1.128 57 R HN 0.889 nan 8.270 nan 0.000 0.448 58 Q N 3.510 123.358 119.800 0.081 0.000 2.296 58 Q HA 0.196 4.538 4.340 0.003 0.000 0.257 58 Q C -1.431 174.594 176.000 0.042 0.000 0.942 58 Q CA -0.348 55.517 55.803 0.105 0.000 0.939 58 Q CB 0.729 29.523 28.738 0.093 0.000 1.198 58 Q HN 0.514 nan 8.270 nan 0.000 0.429 59 Y N 2.436 122.806 120.300 0.117 0.000 2.364 59 Y HA 0.329 4.881 4.550 0.003 0.000 0.340 59 Y C -0.126 175.820 175.900 0.076 0.000 0.975 59 Y CA -0.747 57.423 58.100 0.118 0.000 1.089 59 Y CB 1.610 40.126 38.460 0.093 0.000 1.192 59 Y HN 0.598 nan 8.280 nan 0.000 0.454 60 D N 1.478 121.997 120.400 0.197 0.000 2.385 60 D HA 0.203 4.845 4.640 0.003 0.000 0.254 60 D C -0.231 176.138 176.300 0.115 0.000 1.053 60 D CA -0.463 53.612 54.000 0.125 0.000 0.992 60 D CB 1.336 42.184 40.800 0.079 0.000 1.145 60 D HN 0.445 nan 8.370 nan 0.000 0.523 61 Q N -0.335 119.512 119.800 0.079 0.000 2.453 61 Q HA -0.148 4.194 4.340 0.003 0.000 0.294 61 Q C -0.929 175.110 176.000 0.064 0.000 1.295 61 Q CA 0.468 56.309 55.803 0.063 0.000 0.853 61 Q CB -0.998 27.774 28.738 0.058 0.000 1.193 61 Q HN 0.332 nan 8.270 nan 0.000 0.461 62 I N 0.795 121.404 120.570 0.066 0.000 2.365 62 I HA 0.254 4.426 4.170 0.003 0.000 0.291 62 I C 0.444 176.577 176.117 0.027 0.000 1.004 62 I CA -0.999 60.328 61.300 0.045 0.000 1.311 62 I CB 0.949 38.971 38.000 0.037 0.000 1.401 62 I HN 0.202 nan 8.210 nan 0.000 0.491 63 L N 8.594 129.827 121.223 0.017 0.000 2.276 63 L HA 0.548 4.890 4.340 0.003 0.000 0.286 63 L C -0.608 176.266 176.870 0.007 0.000 1.061 63 L CA 0.369 55.217 54.840 0.014 0.000 0.807 63 L CB 0.411 42.478 42.059 0.013 0.000 1.177 63 L HN 0.387 nan 8.230 nan 0.000 0.429 64 I N 4.245 124.822 120.570 0.012 0.000 2.619 64 I HA 0.363 4.535 4.170 0.003 0.000 0.292 64 I C -0.601 175.528 176.117 0.020 0.000 1.100 64 I CA -0.646 60.659 61.300 0.009 0.000 1.043 64 I CB 2.235 40.237 38.000 0.005 0.000 1.239 64 I HN 0.577 nan 8.210 nan 0.000 0.420 65 E N 6.390 126.602 120.200 0.020 0.000 2.134 65 E HA 0.532 4.884 4.350 0.003 0.000 0.278 65 E C -1.033 175.591 176.600 0.040 0.000 0.959 65 E CA -0.469 55.952 56.400 0.036 0.000 0.783 65 E CB 2.174 31.892 29.700 0.029 0.000 1.095 65 E HN 0.386 nan 8.360 nan 0.000 0.399 66 I N 2.732 123.338 120.570 0.061 0.000 2.390 66 I HA 0.151 4.323 4.170 0.003 0.000 0.283 66 I C -0.234 175.936 176.117 0.088 0.000 1.016 66 I CA -0.763 60.561 61.300 0.041 0.000 1.151 66 I CB 1.119 39.118 38.000 -0.002 0.000 1.293 66 I HN 0.709 nan 8.210 nan 0.000 0.458 67 C N 5.163 124.513 119.300 0.083 0.000 4.167 67 C HA -0.154 4.308 4.460 0.003 0.000 0.302 67 C C 1.677 176.822 174.990 0.258 0.000 1.384 67 C CA 0.603 59.700 59.018 0.131 0.000 2.041 67 C CB -2.535 25.257 27.740 0.086 0.000 1.303 67 C HN 1.300 nan 8.230 nan 0.000 0.718 68 G N -1.147 107.742 108.800 0.148 0.000 2.320 68 G HA2 -0.264 3.698 3.960 0.003 0.000 0.242 68 G HA3 -0.264 3.698 3.960 0.003 0.000 0.242 68 G C -0.239 174.679 174.900 0.031 0.000 1.033 68 G CA 0.641 45.780 45.100 0.064 0.000 0.620 68 G HN 0.908 nan 8.290 nan 0.000 0.517 69 H N 1.819 120.890 119.070 0.002 0.000 2.767 69 H HA 0.581 5.139 4.556 0.003 0.000 0.316 69 H C 0.662 175.991 175.328 0.002 0.000 1.059 69 H CA 0.172 56.222 56.048 0.003 0.000 1.461 69 H CB 0.753 30.517 29.762 0.003 0.000 1.475 69 H HN 0.337 nan 8.280 nan 0.000 0.531 70 K N 1.860 122.316 120.400 0.093 0.000 2.218 70 K HA 0.701 5.023 4.320 0.003 0.000 0.276 70 K C -0.444 176.193 176.600 0.062 0.000 1.022 70 K CA -0.614 55.708 56.287 0.058 0.000 0.946 70 K CB 1.261 33.779 32.500 0.030 0.000 1.000 70 K HN 0.714 nan 8.250 nan 0.000 0.468 71 A N 3.043 125.890 122.820 0.045 0.000 2.549 71 A HA 0.630 4.952 4.320 0.003 0.000 0.297 71 A C -1.186 176.415 177.584 0.028 0.000 1.061 71 A CA -0.767 51.293 52.037 0.037 0.000 0.690 71 A CB 0.958 19.978 19.000 0.034 0.000 1.287 71 A HN 0.650 nan 8.150 nan 0.000 0.402 72 I N 1.046 121.632 120.570 0.027 0.000 2.509 72 I HA 0.771 4.943 4.170 0.003 0.000 0.293 72 I C 0.591 176.725 176.117 0.029 0.000 1.020 72 I CA -0.254 61.063 61.300 0.028 0.000 1.088 72 I CB 2.437 40.453 38.000 0.027 0.000 1.267 72 I HN 1.043 nan 8.210 nan 0.000 0.430 73 G N 2.702 111.522 108.800 0.035 0.000 2.320 73 G HA2 0.242 4.204 3.960 0.003 0.000 0.296 73 G HA3 0.242 4.204 3.960 0.003 0.000 0.296 73 G C -1.314 173.617 174.900 0.052 0.000 1.306 73 G CA -0.646 44.477 45.100 0.039 0.000 0.836 73 G HN 0.370 nan 8.290 nan 0.000 0.517 74 T N 0.204 114.791 114.554 0.056 0.000 2.901 74 T HA 0.498 4.850 4.350 0.003 0.000 0.301 74 T C -0.050 174.695 174.700 0.075 0.000 1.012 74 T CA 0.093 62.239 62.100 0.076 0.000 1.135 74 T CB 1.197 70.106 68.868 0.068 0.000 0.936 74 T HN 0.639 nan 8.240 nan 0.000 0.539 75 V N 4.978 124.957 119.914 0.108 0.000 2.588 75 V HA 0.456 4.578 4.120 0.003 0.000 0.304 75 V C -0.296 175.881 176.094 0.138 0.000 1.042 75 V CA -0.888 61.466 62.300 0.089 0.000 0.877 75 V CB 1.723 33.577 31.823 0.051 0.000 0.996 75 V HN 0.699 nan 8.190 nan 0.000 0.425 76 L N 4.813 126.091 121.223 0.092 0.000 2.309 76 L HA 0.719 5.061 4.340 0.003 0.000 0.282 76 L C -0.664 176.244 176.870 0.064 0.000 1.036 76 L CA -0.824 54.074 54.840 0.097 0.000 0.806 76 L CB 1.910 44.006 42.059 0.061 0.000 1.220 76 L HN 0.327 nan 8.230 nan 0.000 0.429 77 V N 1.863 121.819 119.914 0.071 0.000 2.448 77 V HA 0.931 5.053 4.120 0.003 0.000 0.295 77 V C 0.310 176.391 176.094 -0.022 0.000 1.025 77 V CA -0.209 62.098 62.300 0.011 0.000 0.859 77 V CB 1.468 33.293 31.823 0.004 0.000 0.988 77 V HN 0.994 nan 8.190 nan 0.000 0.431 78 G N 4.770 113.552 108.800 -0.030 0.000 2.489 78 G HA2 0.471 4.433 3.960 0.003 0.000 0.305 78 G HA3 0.471 4.433 3.960 0.003 0.000 0.305 78 G C -3.055 171.828 174.900 -0.028 0.000 1.311 78 G CA -0.567 44.513 45.100 -0.035 0.000 0.813 78 G HN 0.391 nan 8.290 nan 0.000 0.480 79 P HA 0.146 nan 4.420 nan 0.000 0.238 79 P C 0.274 177.564 177.300 -0.016 0.000 1.714 79 P CA 0.381 63.470 63.100 -0.018 0.000 0.908 79 P CB -0.303 31.389 31.700 -0.013 0.000 1.893 80 T N 2.061 116.604 114.554 -0.018 0.000 2.897 80 T HA 0.254 4.606 4.350 0.003 0.000 0.294 80 T C -0.953 173.736 174.700 -0.019 0.000 1.004 80 T CA -1.810 60.278 62.100 -0.019 0.000 1.106 80 T CB 0.632 69.487 68.868 -0.021 0.000 0.949 80 T HN 0.099 nan 8.240 nan 0.000 0.520 81 P HA 0.142 nan 4.420 nan 0.000 0.233 81 P C 0.098 177.388 177.300 -0.017 0.000 1.167 81 P CA 0.314 63.404 63.100 -0.017 0.000 0.770 81 P CB 0.264 31.954 31.700 -0.017 0.000 0.837 82 V N -0.135 119.767 119.914 -0.019 0.000 3.120 82 V HA 0.338 4.460 4.120 0.003 0.000 0.303 82 V C -1.463 174.619 176.094 -0.020 0.000 1.238 82 V CA -1.095 61.194 62.300 -0.018 0.000 1.008 82 V CB 2.338 34.150 31.823 -0.018 0.000 1.064 82 V HN -0.178 nan 8.190 nan 0.000 0.434 83 N N 4.560 123.248 118.700 -0.019 0.000 2.470 83 N HA 0.443 5.185 4.740 0.003 0.000 0.268 83 N C -0.728 174.771 175.510 -0.019 0.000 1.136 83 N CA 0.261 53.300 53.050 -0.020 0.000 0.961 83 N CB 1.011 39.487 38.487 -0.019 0.000 1.067 83 N HN 0.572 nan 8.380 nan 0.000 0.468 84 I N 3.286 123.844 120.570 -0.019 0.000 2.389 84 I HA 0.284 4.455 4.170 0.003 0.000 0.288 84 I C -0.108 175.999 176.117 -0.016 0.000 0.999 84 I CA -0.693 60.595 61.300 -0.019 0.000 1.129 84 I CB 1.567 39.554 38.000 -0.022 0.000 1.288 84 I HN 0.164 nan 8.210 nan 0.000 0.444 85 I N 5.851 126.411 120.570 -0.018 0.000 2.291 85 I HA 0.311 4.483 4.170 0.003 0.000 0.290 85 I C 0.905 177.012 176.117 -0.017 0.000 1.050 85 I CA 0.101 61.392 61.300 -0.015 0.000 1.245 85 I CB 0.532 38.521 38.000 -0.019 0.000 1.405 85 I HN 0.611 nan 8.210 nan 0.000 0.478 86 G N 5.651 114.444 108.800 -0.011 0.000 2.557 86 G HA2 0.315 4.277 3.960 0.003 0.000 0.292 86 G HA3 0.315 4.277 3.960 0.003 0.000 0.292 86 G C 0.954 175.848 174.900 -0.009 0.000 1.237 86 G CA -0.509 44.584 45.100 -0.011 0.000 0.978 86 G HN 0.573 nan 8.290 nan 0.000 0.498 87 R N 0.168 120.663 120.500 -0.008 0.000 2.159 87 R HA -0.151 4.191 4.340 0.003 0.000 0.237 87 R C 2.360 178.660 176.300 -0.000 0.000 1.131 87 R CA 1.474 57.571 56.100 -0.006 0.000 0.982 87 R CB -0.186 30.111 30.300 -0.004 0.000 0.868 87 R HN 0.719 nan 8.270 nan 0.000 0.453 88 N N 1.138 119.841 118.700 0.005 0.000 2.205 88 N HA -0.189 4.553 4.740 0.003 0.000 0.186 88 N C 1.533 177.049 175.510 0.010 0.000 1.015 88 N CA 1.424 54.481 53.050 0.010 0.000 0.862 88 N CB -0.213 38.284 38.487 0.017 0.000 0.986 88 N HN 0.310 nan 8.380 nan 0.000 0.429 89 L N -0.218 121.008 121.223 0.005 0.000 2.425 89 L HA 0.219 4.561 4.340 0.003 0.000 0.215 89 L C 2.434 179.301 176.870 -0.006 0.000 1.065 89 L CA 0.019 54.861 54.840 0.004 0.000 0.842 89 L CB -0.164 41.897 42.059 0.003 0.000 1.033 89 L HN -0.016 nan 8.230 nan 0.000 0.474 90 L N 0.339 121.554 121.223 -0.013 0.000 2.079 90 L HA -0.203 4.138 4.340 0.003 0.000 0.210 90 L C 2.813 179.671 176.870 -0.020 0.000 1.081 90 L CA 1.996 56.821 54.840 -0.025 0.000 0.752 90 L CB -0.992 41.052 42.059 -0.025 0.000 0.896 90 L HN 0.464 nan 8.230 nan 0.000 0.433 91 T N -3.779 110.771 114.554 -0.008 0.000 2.788 91 T HA -0.191 4.161 4.350 0.003 0.000 0.268 91 T C 1.813 176.515 174.700 0.003 0.000 1.044 91 T CA 0.713 62.812 62.100 -0.002 0.000 1.139 91 T CB -0.223 68.648 68.868 0.004 0.000 0.867 91 T HN 0.235 nan 8.240 nan 0.000 0.454 92 Q N 1.373 121.177 119.800 0.007 0.000 2.291 92 Q HA 0.104 4.446 4.340 0.003 0.000 0.205 92 Q C 2.290 178.306 176.000 0.027 0.000 0.970 92 Q CA 0.987 56.800 55.803 0.018 0.000 0.876 92 Q CB -0.461 28.290 28.738 0.021 0.000 0.935 92 Q HN 0.906 nan 8.270 nan 0.000 0.455 93 I N -4.460 116.113 120.570 0.004 0.000 3.904 93 I HA 0.407 4.578 4.170 0.003 0.000 0.333 93 I C 0.703 176.807 176.117 -0.022 0.000 1.361 93 I CA 0.385 61.683 61.300 -0.004 0.000 1.116 93 I CB -0.021 37.911 38.000 -0.113 0.000 1.028 93 I HN 0.089 nan 8.210 nan 0.000 0.398 94 G N 1.778 110.575 108.800 -0.005 0.000 2.198 94 G HA2 -0.313 3.649 3.960 0.003 0.000 0.257 94 G HA3 -0.313 3.649 3.960 0.003 0.000 0.257 94 G C 0.198 175.084 174.900 -0.024 0.000 1.042 94 G CA 0.141 45.240 45.100 -0.002 0.000 0.791 94 G HN 0.630 nan 8.290 nan 0.000 0.502 95 C N 2.039 121.314 119.300 -0.040 0.000 2.585 95 C HA 0.799 5.261 4.460 0.003 0.000 0.406 95 C C 1.120 176.098 174.990 -0.020 0.000 1.312 95 C CA 0.691 59.683 59.018 -0.044 0.000 1.924 95 C CB -0.471 27.235 27.740 -0.057 0.000 2.578 95 C HN 1.116 nan 8.230 nan 0.000 0.580 96 T N 4.723 119.270 114.554 -0.011 0.000 2.906 96 T HA 0.593 4.945 4.350 0.003 0.000 0.295 96 T C -0.925 173.784 174.700 0.016 0.000 1.061 96 T CA -0.875 61.228 62.100 0.005 0.000 1.000 96 T CB 1.300 70.174 68.868 0.009 0.000 1.103 96 T HN 0.485 nan 8.240 nan 0.000 0.486 97 L N 2.535 123.781 121.223 0.039 0.000 2.292 97 L HA 0.612 4.954 4.340 0.003 0.000 0.284 97 L C -0.746 176.207 176.870 0.139 0.000 1.065 97 L CA -0.170 54.711 54.840 0.069 0.000 0.806 97 L CB 0.572 42.672 42.059 0.070 0.000 1.175 97 L HN 0.832 nan 8.230 nan 0.000 0.431 98 N N 4.473 123.271 118.700 0.164 0.000 2.225 98 N HA 0.812 5.553 4.740 0.003 0.000 0.298 98 N C -1.231 174.476 175.510 0.330 0.000 1.076 98 N CA -0.431 52.729 53.050 0.183 0.000 0.792 98 N CB 1.966 40.492 38.487 0.065 0.000 1.498 98 N HN 0.390 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.932 119.950 -0.030 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574