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 1sp5_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 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.720 120.534 119.800 0.025 0.000 2.333 2 Q HA 0.698 5.048 4.340 0.017 0.000 0.268 2 Q C -1.287 174.731 176.000 0.030 0.000 1.007 2 Q CA -0.640 55.178 55.803 0.025 0.000 0.810 2 Q CB 1.139 29.897 28.738 0.033 0.000 1.264 2 Q HN 0.397 nan 8.270 nan 0.000 0.452 3 I N 3.943 124.526 120.570 0.022 0.000 2.389 3 I HA 0.309 4.489 4.170 0.017 0.000 0.288 3 I C 0.353 176.482 176.117 0.020 0.000 0.999 3 I CA -0.769 60.546 61.300 0.025 0.000 1.129 3 I CB 1.932 39.937 38.000 0.008 0.000 1.288 3 I HN 0.723 nan 8.210 nan 0.000 0.444 4 T N 3.479 118.063 114.554 0.051 0.000 2.824 4 T HA 0.505 4.865 4.350 0.017 0.000 0.277 4 T C 0.426 175.090 174.700 -0.061 0.000 0.975 4 T CA -0.619 61.495 62.100 0.023 0.000 0.966 4 T CB 1.319 70.308 68.868 0.202 0.000 1.054 4 T HN 0.475 nan 8.240 nan 0.000 0.533 5 L N -0.491 120.568 121.223 -0.273 0.000 3.066 5 L HA 0.335 4.686 4.340 0.017 0.000 0.265 5 L C 0.949 177.633 176.870 -0.311 0.000 1.232 5 L CA -0.561 54.116 54.840 -0.271 0.000 1.031 5 L CB -0.224 41.662 42.059 -0.288 0.000 1.379 5 L HN 0.747 nan 8.230 nan 0.000 0.563 6 W N 0.422 121.715 121.300 -0.010 0.000 2.425 6 W HA -0.041 4.629 4.660 0.017 0.000 0.277 6 W C 1.144 177.656 176.519 -0.011 0.000 1.231 6 W CA 0.128 57.466 57.345 -0.011 0.000 1.248 6 W CB -0.023 29.432 29.460 -0.008 0.000 1.117 6 W HN 0.174 nan 8.180 nan 0.000 0.568 7 Q N -0.885 119.009 119.800 0.156 0.000 2.445 7 Q HA 0.388 4.739 4.340 0.017 0.000 0.281 7 Q C -0.180 175.839 176.000 0.031 0.000 1.101 7 Q CA -0.945 54.911 55.803 0.087 0.000 0.833 7 Q CB 1.124 29.914 28.738 0.085 0.000 1.416 7 Q HN -0.138 nan 8.270 nan 0.000 0.451 8 R N 2.063 122.574 120.500 0.017 0.000 2.522 8 R HA 0.091 4.442 4.340 0.017 0.000 0.284 8 R C -1.865 174.436 176.300 0.001 0.000 1.032 8 R CA -0.933 55.166 56.100 -0.001 0.000 1.049 8 R CB 0.057 30.356 30.300 -0.002 0.000 0.956 8 R HN 0.376 nan 8.270 nan 0.000 0.422 9 P HA 0.051 nan 4.420 nan 0.000 0.237 9 P C -0.752 176.545 177.300 -0.005 0.000 1.788 9 P CA 0.225 63.321 63.100 -0.007 0.000 1.061 9 P CB 0.092 31.780 31.700 -0.020 0.000 1.967 10 L N 2.989 124.212 121.223 0.001 0.000 2.276 10 L HA 0.407 4.758 4.340 0.017 0.000 0.286 10 L C 0.917 177.789 176.870 0.004 0.000 1.061 10 L CA -0.726 54.115 54.840 0.001 0.000 0.807 10 L CB 1.526 43.587 42.059 0.003 0.000 1.177 10 L HN 0.112 nan 8.230 nan 0.000 0.429 11 V N -0.386 119.529 119.914 0.003 0.000 3.155 11 V HA 0.628 4.758 4.120 0.017 0.000 0.313 11 V C -0.053 176.045 176.094 0.008 0.000 1.162 11 V CA -0.671 61.633 62.300 0.008 0.000 1.048 11 V CB 1.938 33.766 31.823 0.008 0.000 1.092 11 V HN 0.600 nan 8.190 nan 0.000 0.447 12 T N 3.357 117.918 114.554 0.012 0.000 2.845 12 T HA 0.703 5.063 4.350 0.017 0.000 0.288 12 T C -0.054 174.654 174.700 0.013 0.000 0.980 12 T CA 0.072 62.178 62.100 0.010 0.000 1.071 12 T CB 0.608 69.482 68.868 0.011 0.000 0.941 12 T HN 0.919 nan 8.240 nan 0.000 0.487 13 I N -0.239 120.335 120.570 0.007 0.000 2.957 13 I HA 0.810 4.990 4.170 0.017 0.000 0.310 13 I C -0.727 175.392 176.117 0.003 0.000 1.063 13 I CA -1.321 59.984 61.300 0.009 0.000 1.033 13 I CB 2.253 40.255 38.000 0.003 0.000 1.230 13 I HN 0.387 nan 8.210 nan 0.000 0.447 14 K N 4.331 124.733 120.400 0.004 0.000 2.426 14 K HA 0.702 5.033 4.320 0.017 0.000 0.254 14 K C -1.960 174.635 176.600 -0.007 0.000 0.936 14 K CA -0.651 55.635 56.287 -0.002 0.000 0.801 14 K CB 2.258 34.759 32.500 0.001 0.000 1.139 14 K HN 0.839 nan 8.250 nan 0.000 0.424 15 I N 2.819 123.380 120.570 -0.016 0.000 2.607 15 I HA 0.387 4.567 4.170 0.017 0.000 0.290 15 I C 0.304 176.403 176.117 -0.031 0.000 1.129 15 I CA 0.026 61.312 61.300 -0.024 0.000 1.042 15 I CB 1.849 39.829 38.000 -0.033 0.000 1.242 15 I HN 0.894 nan 8.210 nan 0.000 0.421 16 G N 4.674 113.455 108.800 -0.031 0.000 2.283 16 G HA2 -0.137 3.834 3.960 0.017 0.000 0.280 16 G HA3 -0.137 3.834 3.960 0.017 0.000 0.280 16 G C 1.045 175.932 174.900 -0.023 0.000 1.029 16 G CA 0.562 45.643 45.100 -0.032 0.000 0.840 16 G HN 2.094 nan 8.290 nan 0.000 0.505 17 G N -2.155 106.635 108.800 -0.017 0.000 2.184 17 G HA2 -0.252 3.718 3.960 0.017 0.000 0.264 17 G HA3 -0.252 3.718 3.960 0.017 0.000 0.264 17 G C 0.255 175.147 174.900 -0.013 0.000 0.975 17 G CA 1.246 46.338 45.100 -0.013 0.000 0.642 17 G HN 1.238 nan 8.290 nan 0.000 0.536 18 Q N -0.429 119.361 119.800 -0.017 0.000 2.274 18 Q HA 0.736 5.086 4.340 0.017 0.000 0.260 18 Q C 0.266 176.258 176.000 -0.013 0.000 0.974 18 Q CA -0.762 55.031 55.803 -0.016 0.000 0.876 18 Q CB 1.919 30.645 28.738 -0.021 0.000 1.297 18 Q HN 0.326 nan 8.270 nan 0.000 0.446 19 L N 2.094 123.311 121.223 -0.010 0.000 2.350 19 L HA 0.502 4.852 4.340 0.017 0.000 0.275 19 L C -0.190 176.674 176.870 -0.009 0.000 1.099 19 L CA -0.225 54.611 54.840 -0.007 0.000 0.808 19 L CB 0.773 42.830 42.059 -0.004 0.000 1.149 19 L HN 0.501 nan 8.230 nan 0.000 0.442 20 K N 1.732 122.127 120.400 -0.008 0.000 2.512 20 K HA 0.428 4.758 4.320 0.017 0.000 0.263 20 K C -1.305 175.291 176.600 -0.006 0.000 0.966 20 K CA -0.977 55.304 56.287 -0.010 0.000 0.851 20 K CB 2.404 34.895 32.500 -0.015 0.000 1.395 20 K HN 0.329 nan 8.250 nan 0.000 0.440 21 E N 0.840 121.036 120.200 -0.006 0.000 2.231 21 E HA 0.621 4.981 4.350 0.017 0.000 0.277 21 E C -1.110 175.487 176.600 -0.006 0.000 0.999 21 E CA -0.479 55.919 56.400 -0.004 0.000 0.827 21 E CB 1.955 31.653 29.700 -0.003 0.000 1.101 21 E HN 0.661 nan 8.360 nan 0.000 0.393 22 A N 2.412 125.229 122.820 -0.005 0.000 2.572 22 A HA 0.533 4.864 4.320 0.017 0.000 0.295 22 A C -1.537 176.042 177.584 -0.008 0.000 1.072 22 A CA -0.715 51.318 52.037 -0.008 0.000 0.691 22 A CB 1.214 20.209 19.000 -0.008 0.000 1.291 22 A HN 0.421 nan 8.150 nan 0.000 0.404 23 L N 1.749 122.965 121.223 -0.011 0.000 2.264 23 L HA 0.516 4.866 4.340 0.017 0.000 0.289 23 L C -0.638 176.223 176.870 -0.015 0.000 1.044 23 L CA -0.244 54.588 54.840 -0.013 0.000 0.807 23 L CB 0.613 42.663 42.059 -0.016 0.000 1.192 23 L HN 0.590 nan 8.230 nan 0.000 0.425 24 L N 5.125 126.337 121.223 -0.017 0.000 2.456 24 L HA 0.213 4.564 4.340 0.017 0.000 0.277 24 L C -0.333 176.523 176.870 -0.023 0.000 1.124 24 L CA 0.074 54.902 54.840 -0.021 0.000 0.880 24 L CB 0.116 42.161 42.059 -0.024 0.000 1.192 24 L HN 0.601 nan 8.230 nan 0.000 0.463 25 D N 2.178 122.565 120.400 -0.021 0.000 2.446 25 D HA 0.098 4.748 4.640 0.017 0.000 0.251 25 D C 1.202 177.489 176.300 -0.021 0.000 1.137 25 D CA -0.396 53.590 54.000 -0.023 0.000 0.890 25 D CB 1.418 42.204 40.800 -0.022 0.000 1.071 25 D HN 0.572 nan 8.370 nan 0.000 0.528 26 T N -0.256 114.284 114.554 -0.023 0.000 3.051 26 T HA 0.018 4.378 4.350 0.017 0.000 0.269 26 T C 1.669 176.359 174.700 -0.017 0.000 1.127 26 T CA 0.651 62.740 62.100 -0.017 0.000 1.107 26 T CB 0.057 68.916 68.868 -0.015 0.000 0.898 26 T HN 0.293 nan 8.240 nan 0.000 0.517 27 G N 0.554 109.341 108.800 -0.023 0.000 2.985 27 G HA2 0.506 4.476 3.960 0.017 0.000 0.209 27 G HA3 0.506 4.476 3.960 0.017 0.000 0.209 27 G C 0.377 175.264 174.900 -0.022 0.000 1.165 27 G CA 0.010 45.095 45.100 -0.024 0.000 0.776 27 G HN 0.816 nan 8.290 nan 0.000 0.541 28 A N 0.295 123.105 122.820 -0.018 0.000 2.303 28 A HA 0.547 4.877 4.320 0.017 0.000 0.320 28 A C 0.612 178.192 177.584 -0.006 0.000 1.192 28 A CA -0.516 51.513 52.037 -0.014 0.000 0.821 28 A CB 1.012 20.003 19.000 -0.015 0.000 1.188 28 A HN 0.029 nan 8.150 nan 0.000 0.492 29 D N 0.890 121.289 120.400 -0.001 0.000 2.144 29 D HA -0.045 4.606 4.640 0.017 0.000 0.200 29 D C 0.097 176.403 176.300 0.010 0.000 0.978 29 D CA 1.602 55.606 54.000 0.007 0.000 0.833 29 D CB 0.318 41.126 40.800 0.013 0.000 0.961 29 D HN 0.617 nan 8.370 nan 0.000 0.470 30 D N -0.941 119.466 120.400 0.011 0.000 2.533 30 D HA 0.260 4.910 4.640 0.017 0.000 0.247 30 D C -0.544 175.763 176.300 0.011 0.000 1.056 30 D CA -0.352 53.658 54.000 0.016 0.000 1.054 30 D CB 1.943 42.759 40.800 0.026 0.000 1.400 30 D HN -0.259 nan 8.370 nan 0.000 0.533 31 T N 0.609 115.174 114.554 0.017 0.000 2.767 31 T HA 0.440 4.800 4.350 0.017 0.000 0.288 31 T C -0.186 174.523 174.700 0.016 0.000 0.963 31 T CA -0.449 61.659 62.100 0.013 0.000 1.019 31 T CB 0.872 69.749 68.868 0.015 0.000 0.923 31 T HN 0.023 nan 8.240 nan 0.000 0.468 32 V N 5.600 125.518 119.914 0.006 0.000 2.483 32 V HA 0.491 4.621 4.120 0.017 0.000 0.297 32 V C -0.307 175.783 176.094 -0.006 0.000 1.027 32 V CA -0.854 61.448 62.300 0.004 0.000 0.855 32 V CB 1.401 33.223 31.823 -0.002 0.000 0.995 32 V HN 0.732 nan 8.190 nan 0.000 0.424 33 L N 3.089 124.306 121.223 -0.009 0.000 2.330 33 L HA 0.607 4.957 4.340 0.017 0.000 0.271 33 L C 0.411 177.263 176.870 -0.029 0.000 1.013 33 L CA -0.811 54.016 54.840 -0.022 0.000 0.816 33 L CB 2.187 44.227 42.059 -0.032 0.000 1.287 33 L HN 0.606 nan 8.230 nan 0.000 0.435 34 E N 0.612 120.794 120.200 -0.031 0.000 2.408 34 E HA -0.001 4.359 4.350 0.017 0.000 0.259 34 E C -0.404 176.169 176.600 -0.045 0.000 1.110 34 E CA -0.367 56.013 56.400 -0.034 0.000 0.929 34 E CB 0.501 30.183 29.700 -0.029 0.000 0.971 34 E HN 0.339 nan 8.360 nan 0.000 0.438 35 E N 2.356 122.527 120.200 -0.047 0.000 2.900 35 E HA -0.099 4.261 4.350 0.017 0.000 0.259 35 E C -0.716 175.847 176.600 -0.061 0.000 0.918 35 E CA 1.060 57.426 56.400 -0.057 0.000 0.960 35 E CB -0.007 29.664 29.700 -0.048 0.000 0.908 35 E HN 0.457 nan 8.360 nan 0.000 0.511 36 M N 1.082 120.633 119.600 -0.082 0.000 2.895 36 M HA 0.407 4.897 4.480 0.017 0.000 0.271 36 M C -1.214 175.012 176.300 -0.124 0.000 1.174 36 M CA -0.878 54.367 55.300 -0.091 0.000 0.816 36 M CB 1.448 33.990 32.600 -0.097 0.000 1.647 36 M HN 0.285 nan 8.290 nan 0.000 0.506 37 S N 1.185 116.816 115.700 -0.114 0.000 2.489 37 S HA 0.872 5.352 4.470 0.017 0.000 0.291 37 S C -0.818 173.658 174.600 -0.207 0.000 1.151 37 S CA -0.719 57.405 58.200 -0.127 0.000 1.082 37 S CB 1.200 64.367 63.200 -0.055 0.000 1.019 37 S HN 0.690 nan 8.310 nan 0.000 0.492 38 L N 2.549 123.565 121.223 -0.345 0.000 2.354 38 L HA 0.642 4.992 4.340 0.017 0.000 0.264 38 L C -2.120 174.646 176.870 -0.174 0.000 1.008 38 L CA -2.375 52.219 54.840 -0.411 0.000 0.819 38 L CB 2.267 43.762 42.059 -0.939 0.000 1.339 38 L HN 0.566 nan 8.230 nan 0.000 0.420 39 P HA 0.354 nan 4.420 nan 0.000 0.274 39 P C 0.038 177.452 177.300 0.190 0.000 1.246 39 P CA 0.249 63.388 63.100 0.065 0.000 0.795 39 P CB 1.096 32.819 31.700 0.038 0.000 1.006 40 G N 1.064 109.974 108.800 0.182 0.000 2.681 40 G HA2 -0.173 3.797 3.960 0.017 0.000 0.220 40 G HA3 -0.173 3.797 3.960 0.017 0.000 0.220 40 G C -0.642 174.407 174.900 0.247 0.000 1.353 40 G CA -0.629 44.587 45.100 0.194 0.000 0.872 40 G HN 0.758 nan 8.290 nan 0.000 0.557 41 R N -0.277 120.312 120.500 0.148 0.000 2.549 41 R HA 0.623 4.974 4.340 0.017 0.000 0.267 41 R C 0.332 176.636 176.300 0.008 0.000 1.045 41 R CA -0.073 56.059 56.100 0.052 0.000 1.115 41 R CB 1.008 31.274 30.300 -0.058 0.000 1.121 41 R HN 0.750 nan 8.270 nan 0.000 0.543 42 W N 0.818 121.935 121.300 -0.305 0.000 2.902 42 W HA 0.539 5.203 4.660 0.007 0.000 0.346 42 W C -1.218 175.141 176.519 -0.267 0.000 1.139 42 W CA -1.042 55.985 57.345 -0.529 0.000 1.139 42 W CB 0.742 29.595 29.460 -1.012 0.000 1.439 42 W HN 0.502 nan 8.180 nan 0.000 0.558 43 K N 1.471 121.896 120.400 0.042 0.000 2.395 43 K HA 0.606 4.936 4.320 0.017 0.000 0.247 43 K C -2.839 173.888 176.600 0.211 0.000 0.973 43 K CA -1.910 54.350 56.287 -0.045 0.000 0.828 43 K CB 2.395 34.868 32.500 -0.046 0.000 1.272 43 K HN 0.064 nan 8.250 nan 0.000 0.439 44 P HA 0.156 nan 4.420 nan 0.000 0.275 44 P C -1.319 176.062 177.300 0.134 0.000 1.228 44 P CA -0.302 62.933 63.100 0.226 0.000 0.786 44 P CB 1.050 32.831 31.700 0.136 0.000 0.927 45 K N 2.734 123.211 120.400 0.129 0.000 2.550 45 K HA 0.480 4.810 4.320 0.017 0.000 0.252 45 K C -1.033 175.622 176.600 0.091 0.000 0.943 45 K CA -0.420 55.922 56.287 0.091 0.000 0.806 45 K CB 1.181 33.731 32.500 0.084 0.000 1.289 45 K HN 0.242 nan 8.250 nan 0.000 0.435 46 M N 5.648 125.304 119.600 0.093 0.000 2.238 46 M HA 0.484 4.974 4.480 0.017 0.000 0.350 46 M C -0.191 176.208 176.300 0.165 0.000 1.138 46 M CA -0.772 54.606 55.300 0.129 0.000 1.040 46 M CB 0.661 33.330 32.600 0.115 0.000 1.639 46 M HN 0.698 nan 8.290 nan 0.000 0.451 47 I N -0.591 120.083 120.570 0.173 0.000 2.689 47 I HA 0.966 5.146 4.170 0.017 0.000 0.299 47 I C -0.008 176.147 176.117 0.063 0.000 1.059 47 I CA -0.923 60.450 61.300 0.121 0.000 1.055 47 I CB 2.325 40.352 38.000 0.045 0.000 1.243 47 I HN 0.636 nan 8.210 nan 0.000 0.425 48 G N 2.340 111.068 108.800 -0.120 0.000 2.416 48 G HA2 0.701 4.671 3.960 0.017 0.000 0.324 48 G HA3 0.701 4.671 3.960 0.017 0.000 0.324 48 G C -0.541 174.133 174.900 -0.376 0.000 1.194 48 G CA -0.601 44.109 45.100 -0.649 0.000 0.922 48 G HN 1.072 nan 8.290 nan 0.000 0.467 49 G N 0.528 109.109 108.800 -0.365 0.000 3.211 49 G HA2 0.434 4.404 3.960 0.017 0.000 0.262 49 G HA3 0.434 4.404 3.960 0.017 0.000 0.262 49 G C 0.668 175.449 174.900 -0.198 0.000 1.352 49 G CA -0.591 44.384 45.100 -0.208 0.000 1.004 49 G HN 0.539 nan 8.290 nan 0.000 0.559 50 I N 0.339 120.834 120.570 -0.125 0.000 2.361 50 I HA 0.032 4.212 4.170 0.017 0.000 0.251 50 I C 2.301 178.364 176.117 -0.090 0.000 1.133 50 I CA 2.104 63.346 61.300 -0.096 0.000 1.413 50 I CB 0.017 37.978 38.000 -0.065 0.000 1.073 50 I HN 0.455 nan 8.210 nan 0.000 0.424 51 G N -0.854 107.891 108.800 -0.092 0.000 3.126 51 G HA2 0.533 4.503 3.960 0.017 0.000 0.224 51 G HA3 0.533 4.503 3.960 0.017 0.000 0.224 51 G C 0.591 175.449 174.900 -0.070 0.000 1.142 51 G CA 0.362 45.422 45.100 -0.066 0.000 0.759 51 G HN 0.781 nan 8.290 nan 0.000 0.550 52 G N -0.740 107.972 108.800 -0.146 0.000 2.316 52 G HA2 0.164 4.134 3.960 0.017 0.000 0.349 52 G HA3 0.164 4.134 3.960 0.017 0.000 0.349 52 G C -1.114 173.608 174.900 -0.298 0.000 1.274 52 G CA -1.166 43.847 45.100 -0.146 0.000 1.018 52 G HN 0.161 nan 8.290 nan 0.000 0.486 53 F N 0.799 120.751 119.950 0.003 0.000 2.397 53 F HA 0.792 5.327 4.527 0.013 0.000 0.331 53 F C 1.154 176.957 175.800 0.004 0.000 1.090 53 F CA -0.281 57.722 58.000 0.004 0.000 1.065 53 F CB 1.604 40.608 39.000 0.006 0.000 1.184 53 F HN 0.629 nan 8.300 nan 0.000 0.499 54 I N -0.552 120.110 120.570 0.154 0.000 3.042 54 I HA 0.688 4.868 4.170 0.017 0.000 0.310 54 I C -1.237 174.939 176.117 0.098 0.000 1.117 54 I CA -1.440 59.917 61.300 0.096 0.000 1.003 54 I CB 2.226 40.249 38.000 0.039 0.000 1.228 54 I HN 0.346 nan 8.210 nan 0.000 0.443 55 K N 3.468 123.910 120.400 0.069 0.000 2.183 55 K HA 0.705 5.035 4.320 0.017 0.000 0.274 55 K C -0.951 175.666 176.600 0.029 0.000 1.009 55 K CA -0.420 55.905 56.287 0.064 0.000 0.888 55 K CB 1.396 33.936 32.500 0.066 0.000 1.078 55 K HN 0.706 nan 8.250 nan 0.000 0.459 56 V N 0.655 120.586 119.914 0.028 0.000 3.158 56 V HA 0.677 4.807 4.120 0.017 0.000 0.311 56 V C -0.821 175.242 176.094 -0.052 0.000 1.181 56 V CA -1.227 61.058 62.300 -0.024 0.000 1.054 56 V CB 1.823 33.646 31.823 -0.000 0.000 1.085 56 V HN 0.732 nan 8.190 nan 0.000 0.446 57 R N 1.341 121.736 120.500 -0.175 0.000 2.346 57 R HA 0.493 4.843 4.340 0.017 0.000 0.311 57 R C -0.710 175.560 176.300 -0.050 0.000 0.983 57 R CA -0.436 55.489 56.100 -0.291 0.000 0.880 57 R CB 1.722 31.468 30.300 -0.923 0.000 1.100 57 R HN 0.885 nan 8.270 nan 0.000 0.453 58 Q N 3.298 123.129 119.800 0.051 0.000 2.314 58 Q HA 0.226 4.576 4.340 0.017 0.000 0.259 58 Q C -1.512 174.472 176.000 -0.026 0.000 0.951 58 Q CA -0.520 55.319 55.803 0.061 0.000 0.909 58 Q CB 0.816 29.603 28.738 0.083 0.000 1.236 58 Q HN 0.517 nan 8.270 nan 0.000 0.444 59 Y N 2.438 122.806 120.300 0.113 0.000 2.328 59 Y HA 0.316 4.874 4.550 0.014 0.000 0.337 59 Y C -0.291 175.651 175.900 0.071 0.000 0.966 59 Y CA -0.848 57.317 58.100 0.108 0.000 1.136 59 Y CB 1.471 39.979 38.460 0.079 0.000 1.170 59 Y HN 0.583 nan 8.280 nan 0.000 0.470 60 D N 1.886 122.397 120.400 0.185 0.000 2.277 60 D HA 0.155 4.806 4.640 0.017 0.000 0.250 60 D C -0.207 176.160 176.300 0.111 0.000 1.032 60 D CA -0.438 53.635 54.000 0.121 0.000 0.947 60 D CB 1.324 42.172 40.800 0.079 0.000 1.159 60 D HN 0.599 nan 8.370 nan 0.000 0.460 61 Q N 0.171 120.019 119.800 0.079 0.000 2.452 61 Q HA -0.171 4.179 4.340 0.017 0.000 0.318 61 Q C -1.042 174.994 176.000 0.060 0.000 1.386 61 Q CA 0.259 56.099 55.803 0.061 0.000 0.872 61 Q CB -0.614 28.156 28.738 0.053 0.000 1.151 61 Q HN 0.331 nan 8.270 nan 0.000 0.417 62 I N 1.754 122.359 120.570 0.059 0.000 2.359 62 I HA 0.246 4.426 4.170 0.017 0.000 0.294 62 I C 0.377 176.508 176.117 0.024 0.000 0.987 62 I CA -0.630 60.693 61.300 0.039 0.000 1.225 62 I CB 1.252 39.273 38.000 0.034 0.000 1.366 62 I HN 0.176 nan 8.210 nan 0.000 0.466 63 L N 7.340 128.571 121.223 0.014 0.000 2.331 63 L HA 0.449 4.799 4.340 0.017 0.000 0.278 63 L C -0.033 176.840 176.870 0.005 0.000 1.106 63 L CA 0.350 55.197 54.840 0.011 0.000 0.824 63 L CB 0.699 42.764 42.059 0.009 0.000 1.142 63 L HN 0.438 nan 8.230 nan 0.000 0.443 64 I N 2.239 122.815 120.570 0.011 0.000 2.692 64 I HA 0.370 4.550 4.170 0.017 0.000 0.293 64 I C -1.209 174.920 176.117 0.020 0.000 1.200 64 I CA -0.429 60.876 61.300 0.009 0.000 1.036 64 I CB 1.940 39.944 38.000 0.006 0.000 1.258 64 I HN 0.645 nan 8.210 nan 0.000 0.421 65 E N 7.448 127.660 120.200 0.020 0.000 2.171 65 E HA 0.561 4.921 4.350 0.017 0.000 0.271 65 E C -1.518 175.106 176.600 0.041 0.000 0.916 65 E CA -0.736 55.684 56.400 0.034 0.000 0.774 65 E CB 1.682 31.395 29.700 0.023 0.000 1.128 65 E HN 0.556 nan 8.360 nan 0.000 0.403 66 I N 4.214 124.825 120.570 0.067 0.000 2.411 66 I HA 0.174 4.354 4.170 0.017 0.000 0.284 66 I C -0.128 176.052 176.117 0.105 0.000 1.012 66 I CA -0.802 60.533 61.300 0.059 0.000 1.119 66 I CB 1.334 39.354 38.000 0.033 0.000 1.261 66 I HN 0.745 nan 8.210 nan 0.000 0.448 67 C N 5.350 124.701 119.300 0.084 0.000 4.114 67 C HA -0.167 4.303 4.460 0.017 0.000 0.300 67 C C 1.610 176.714 174.990 0.189 0.000 1.423 67 C CA 0.742 59.828 59.018 0.112 0.000 2.034 67 C CB -2.591 25.210 27.740 0.102 0.000 1.299 67 C HN 1.313 nan 8.230 nan 0.000 0.727 68 G N -1.270 107.598 108.800 0.112 0.000 2.176 68 G HA2 -0.229 3.742 3.960 0.017 0.000 0.253 68 G HA3 -0.229 3.742 3.960 0.017 0.000 0.253 68 G C -0.135 174.730 174.900 -0.059 0.000 0.979 68 G CA 0.506 45.622 45.100 0.027 0.000 0.641 68 G HN 0.870 nan 8.290 nan 0.000 0.530 69 H N 0.789 119.860 119.070 0.003 0.000 2.459 69 H HA 0.395 4.961 4.556 0.017 0.000 0.332 69 H C 0.083 175.413 175.328 0.003 0.000 1.094 69 H CA -0.476 55.574 56.048 0.003 0.000 1.224 69 H CB 1.200 30.965 29.762 0.004 0.000 1.449 69 H HN 0.179 nan 8.280 nan 0.000 0.484 70 K N 1.656 122.105 120.400 0.081 0.000 2.174 70 K HA 0.587 4.917 4.320 0.017 0.000 0.275 70 K C -0.508 176.128 176.600 0.059 0.000 1.015 70 K CA -0.489 55.829 56.287 0.052 0.000 0.933 70 K CB 1.386 33.900 32.500 0.023 0.000 1.025 70 K HN 0.605 nan 8.250 nan 0.000 0.463 71 A N 3.128 125.974 122.820 0.044 0.000 2.498 71 A HA 0.737 5.067 4.320 0.017 0.000 0.298 71 A C -1.124 176.478 177.584 0.029 0.000 1.075 71 A CA -0.806 51.254 52.037 0.037 0.000 0.714 71 A CB 1.028 20.049 19.000 0.035 0.000 1.299 71 A HN 0.679 nan 8.150 nan 0.000 0.407 72 I N 1.331 121.918 120.570 0.028 0.000 2.529 72 I HA 0.626 4.806 4.170 0.017 0.000 0.284 72 I C 0.370 176.505 176.117 0.031 0.000 1.088 72 I CA -0.125 61.191 61.300 0.028 0.000 1.062 72 I CB 2.009 40.025 38.000 0.026 0.000 1.218 72 I HN 0.995 nan 8.210 nan 0.000 0.442 73 G N 3.254 112.076 108.800 0.036 0.000 2.494 73 G HA2 0.347 4.317 3.960 0.017 0.000 0.308 73 G HA3 0.347 4.317 3.960 0.017 0.000 0.308 73 G C -1.189 173.743 174.900 0.054 0.000 1.263 73 G CA -0.434 44.691 45.100 0.041 0.000 0.840 73 G HN 0.269 nan 8.290 nan 0.000 0.479 74 T N 0.391 114.979 114.554 0.056 0.000 2.870 74 T HA 0.492 4.852 4.350 0.017 0.000 0.300 74 T C -0.260 174.485 174.700 0.075 0.000 0.989 74 T CA 0.141 62.286 62.100 0.075 0.000 1.139 74 T CB 1.209 70.117 68.868 0.066 0.000 0.920 74 T HN 0.518 nan 8.240 nan 0.000 0.537 75 V N 5.125 125.103 119.914 0.107 0.000 2.531 75 V HA 0.440 4.570 4.120 0.017 0.000 0.301 75 V C -0.225 175.953 176.094 0.140 0.000 1.034 75 V CA -0.879 61.475 62.300 0.090 0.000 0.865 75 V CB 1.687 33.543 31.823 0.055 0.000 0.995 75 V HN 0.711 nan 8.190 nan 0.000 0.424 76 L N 4.875 126.154 121.223 0.093 0.000 2.322 76 L HA 0.740 5.091 4.340 0.017 0.000 0.279 76 L C -0.693 176.217 176.870 0.067 0.000 1.036 76 L CA -0.876 54.020 54.840 0.094 0.000 0.807 76 L CB 1.896 43.988 42.059 0.055 0.000 1.226 76 L HN 0.320 nan 8.230 nan 0.000 0.433 77 V N 1.416 121.367 119.914 0.062 0.000 2.531 77 V HA 0.929 5.059 4.120 0.017 0.000 0.301 77 V C 0.260 176.327 176.094 -0.045 0.000 1.034 77 V CA -0.247 62.056 62.300 0.006 0.000 0.865 77 V CB 1.374 33.209 31.823 0.020 0.000 0.995 77 V HN 1.015 nan 8.190 nan 0.000 0.424 78 G N 4.932 113.706 108.800 -0.043 0.000 2.428 78 G HA2 0.515 4.485 3.960 0.017 0.000 0.304 78 G HA3 0.515 4.485 3.960 0.017 0.000 0.304 78 G C -3.326 171.553 174.900 -0.035 0.000 1.303 78 G CA -0.673 44.397 45.100 -0.049 0.000 0.825 78 G HN 0.442 nan 8.290 nan 0.000 0.484 79 P HA 0.292 nan 4.420 nan 0.000 0.273 79 P C -0.523 176.765 177.300 -0.020 0.000 1.319 79 P CA 0.509 63.595 63.100 -0.023 0.000 0.885 79 P CB 0.830 32.519 31.700 -0.018 0.000 1.015 80 T N 3.939 118.480 114.554 -0.021 0.000 2.876 80 T HA 0.430 4.790 4.350 0.017 0.000 0.289 80 T C -1.442 173.246 174.700 -0.020 0.000 1.014 80 T CA -2.200 59.888 62.100 -0.021 0.000 0.986 80 T CB 1.374 70.230 68.868 -0.021 0.000 1.021 80 T HN 0.096 nan 8.240 nan 0.000 0.458 81 P HA 0.055 nan 4.420 nan 0.000 0.219 81 P C 0.351 177.641 177.300 -0.017 0.000 1.146 81 P CA 0.651 63.740 63.100 -0.018 0.000 0.808 81 P CB 0.324 32.012 31.700 -0.020 0.000 0.779 82 V N -0.762 119.142 119.914 -0.018 0.000 3.204 82 V HA 0.300 4.430 4.120 0.017 0.000 0.298 82 V C -1.436 174.648 176.094 -0.017 0.000 1.328 82 V CA -1.130 61.160 62.300 -0.016 0.000 1.035 82 V CB 2.215 34.029 31.823 -0.015 0.000 1.095 82 V HN -0.166 nan 8.190 nan 0.000 0.442 83 N N 3.611 122.301 118.700 -0.016 0.000 2.483 83 N HA 0.391 5.141 4.740 0.017 0.000 0.264 83 N C -0.715 174.786 175.510 -0.014 0.000 1.197 83 N CA 0.424 53.465 53.050 -0.016 0.000 0.927 83 N CB 0.797 39.275 38.487 -0.016 0.000 1.065 83 N HN 0.557 nan 8.380 nan 0.000 0.461 84 I N 3.312 123.874 120.570 -0.013 0.000 2.406 84 I HA 0.272 4.452 4.170 0.017 0.000 0.290 84 I C -0.253 175.859 176.117 -0.009 0.000 0.999 84 I CA -0.747 60.546 61.300 -0.013 0.000 1.124 84 I CB 1.566 39.557 38.000 -0.014 0.000 1.289 84 I HN 0.160 nan 8.210 nan 0.000 0.441 85 I N 5.700 126.264 120.570 -0.010 0.000 2.297 85 I HA 0.372 4.552 4.170 0.017 0.000 0.291 85 I C 0.836 176.948 176.117 -0.009 0.000 1.033 85 I CA -0.025 61.271 61.300 -0.007 0.000 1.253 85 I CB 0.554 38.549 38.000 -0.009 0.000 1.396 85 I HN 0.593 nan 8.210 nan 0.000 0.476 86 G N 5.690 114.488 108.800 -0.004 0.000 2.557 86 G HA2 0.391 4.362 3.960 0.017 0.000 0.302 86 G HA3 0.391 4.362 3.960 0.017 0.000 0.302 86 G C 0.876 175.774 174.900 -0.003 0.000 1.311 86 G CA -0.554 44.544 45.100 -0.004 0.000 1.030 86 G HN 0.569 nan 8.290 nan 0.000 0.509 87 R N 0.148 120.647 120.500 -0.002 0.000 2.159 87 R HA -0.146 4.204 4.340 0.017 0.000 0.237 87 R C 2.378 178.680 176.300 0.003 0.000 1.131 87 R CA 1.465 57.565 56.100 -0.001 0.000 0.982 87 R CB -0.187 30.113 30.300 0.001 0.000 0.868 87 R HN 0.707 nan 8.270 nan 0.000 0.453 88 N N 1.343 120.048 118.700 0.008 0.000 2.149 88 N HA -0.196 4.554 4.740 0.017 0.000 0.188 88 N C 1.550 177.068 175.510 0.012 0.000 1.019 88 N CA 1.515 54.572 53.050 0.013 0.000 0.857 88 N CB -0.284 38.214 38.487 0.020 0.000 0.997 88 N HN 0.305 nan 8.380 nan 0.000 0.426 89 L N -0.250 120.979 121.223 0.009 0.000 2.408 89 L HA 0.219 4.569 4.340 0.017 0.000 0.215 89 L C 2.435 179.303 176.870 -0.003 0.000 1.081 89 L CA -0.003 54.842 54.840 0.008 0.000 0.840 89 L CB -0.158 41.907 42.059 0.009 0.000 1.002 89 L HN -0.011 nan 8.230 nan 0.000 0.468 90 L N 0.259 121.476 121.223 -0.010 0.000 2.083 90 L HA -0.178 4.172 4.340 0.017 0.000 0.209 90 L C 2.827 179.684 176.870 -0.022 0.000 1.083 90 L CA 1.944 56.770 54.840 -0.023 0.000 0.752 90 L CB -0.915 41.132 42.059 -0.021 0.000 0.899 90 L HN 0.443 nan 8.230 nan 0.000 0.433 91 T N -3.629 110.919 114.554 -0.009 0.000 2.821 91 T HA -0.202 4.158 4.350 0.017 0.000 0.267 91 T C 1.765 176.464 174.700 -0.001 0.000 1.046 91 T CA 0.821 62.918 62.100 -0.006 0.000 1.139 91 T CB -0.272 68.597 68.868 0.001 0.000 0.871 91 T HN 0.358 nan 8.240 nan 0.000 0.454 92 Q N 0.986 120.789 119.800 0.005 0.000 2.226 92 Q HA 0.040 4.390 4.340 0.017 0.000 0.204 92 Q C 2.303 178.316 176.000 0.022 0.000 0.975 92 Q CA 1.395 57.207 55.803 0.016 0.000 0.866 92 Q CB -0.445 28.306 28.738 0.022 0.000 0.915 92 Q HN 0.846 nan 8.270 nan 0.000 0.440 93 I N -4.197 116.372 120.570 -0.002 0.000 3.875 93 I HA 0.356 4.536 4.170 0.017 0.000 0.329 93 I C 0.781 176.856 176.117 -0.070 0.000 1.295 93 I CA 0.478 61.761 61.300 -0.028 0.000 1.129 93 I CB 0.001 37.926 38.000 -0.124 0.000 1.008 93 I HN 0.130 nan 8.210 nan 0.000 0.413 94 G N 1.538 110.318 108.800 -0.033 0.000 2.160 94 G HA2 -0.301 3.669 3.960 0.017 0.000 0.244 94 G HA3 -0.301 3.669 3.960 0.017 0.000 0.244 94 G C 0.206 175.077 174.900 -0.048 0.000 1.022 94 G CA 0.105 45.188 45.100 -0.028 0.000 0.741 94 G HN 0.594 nan 8.290 nan 0.000 0.508 95 C N 1.780 121.045 119.300 -0.059 0.000 2.593 95 C HA 0.822 5.292 4.460 0.017 0.000 0.409 95 C C 1.168 176.140 174.990 -0.030 0.000 1.304 95 C CA 0.842 59.827 59.018 -0.055 0.000 2.007 95 C CB -0.177 27.526 27.740 -0.062 0.000 2.614 95 C HN 1.122 nan 8.230 nan 0.000 0.585 96 T N 4.349 118.890 114.554 -0.023 0.000 2.883 96 T HA 0.610 4.970 4.350 0.017 0.000 0.296 96 T C -0.924 173.777 174.700 0.001 0.000 1.117 96 T CA -0.806 61.288 62.100 -0.010 0.000 1.006 96 T CB 0.968 69.828 68.868 -0.013 0.000 1.191 96 T HN 0.608 nan 8.240 nan 0.000 0.508 97 L N 1.855 123.089 121.223 0.019 0.000 2.309 97 L HA 0.594 4.944 4.340 0.017 0.000 0.282 97 L C -0.076 176.832 176.870 0.064 0.000 1.036 97 L CA -0.864 54.010 54.840 0.056 0.000 0.806 97 L CB 1.181 43.295 42.059 0.092 0.000 1.220 97 L HN 0.695 nan 8.230 nan 0.000 0.429 98 N N 3.517 122.278 118.700 0.100 0.000 2.287 98 N HA 0.650 5.401 4.740 0.017 0.000 0.289 98 N C -1.291 174.333 175.510 0.191 0.000 1.066 98 N CA -0.320 52.763 53.050 0.054 0.000 0.841 98 N CB 2.936 41.431 38.487 0.013 0.000 1.599 98 N HN 0.422 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.537 4.527 0.017 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574