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 1yl4_1_W DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.299 176.300 -0.002 0.000 0.893 8 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 8 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 9 N N 2.280 120.980 118.700 -0.000 0.000 2.999 9 N HA 0.300 5.040 4.740 0.000 0.000 0.244 9 N C -2.161 173.351 175.510 0.003 0.000 1.106 9 N CA -0.489 52.561 53.050 0.000 0.000 1.018 9 N CB 2.046 40.533 38.487 -0.001 0.000 1.600 9 N HN 0.300 nan 8.380 nan 0.000 0.621 10 L N 1.124 122.349 121.223 0.004 0.000 2.415 10 L HA 0.721 5.061 4.340 0.000 0.000 0.256 10 L C -1.042 175.833 176.870 0.009 0.000 1.010 10 L CA -0.272 54.573 54.840 0.007 0.000 0.826 10 L CB 2.268 44.333 42.059 0.010 0.000 1.405 10 L HN 0.367 nan 8.230 nan 0.000 0.410 11 S N 2.567 118.273 115.700 0.010 0.000 2.622 11 S HA 0.793 5.263 4.470 0.000 0.000 0.283 11 S C 0.203 174.813 174.600 0.017 0.000 1.197 11 S CA 0.247 58.455 58.200 0.012 0.000 1.146 11 S CB 1.180 64.386 63.200 0.009 0.000 1.007 11 S HN 0.922 nan 8.310 nan 0.000 0.478 12 A N 1.922 124.757 122.820 0.025 0.000 2.710 12 A HA 0.276 4.596 4.320 0.000 0.000 0.212 12 A C 1.055 178.669 177.584 0.049 0.000 1.358 12 A CA -0.050 52.005 52.037 0.029 0.000 1.048 12 A CB -0.252 18.764 19.000 0.027 0.000 1.345 12 A HN 0.555 nan 8.150 nan 0.000 0.583 13 L N 0.857 122.115 121.223 0.058 0.000 2.189 13 L HA -0.141 4.199 4.340 0.000 0.000 0.214 13 L C 2.074 179.009 176.870 0.107 0.000 1.097 13 L CA 2.062 56.959 54.840 0.095 0.000 0.764 13 L CB -0.961 41.124 42.059 0.043 0.000 0.900 13 L HN 0.403 nan 8.230 nan 0.000 0.436 14 K N -0.503 119.932 120.400 0.059 0.000 2.001 14 K HA -0.280 4.040 4.320 0.000 0.000 0.223 14 K C 2.300 178.933 176.600 0.055 0.000 1.055 14 K CA 1.667 57.981 56.287 0.045 0.000 0.965 14 K CB -0.129 32.386 32.500 0.025 0.000 0.730 14 K HN 0.081 nan 8.250 nan 0.000 0.449 15 R N 0.172 120.694 120.500 0.037 0.000 2.265 15 R HA -0.258 4.082 4.340 0.000 0.000 0.256 15 R C 2.177 178.473 176.300 -0.006 0.000 1.120 15 R CA 1.827 57.930 56.100 0.004 0.000 0.956 15 R CB -1.553 28.743 30.300 -0.006 0.000 0.925 15 R HN 0.542 nan 8.270 nan 0.000 0.448 16 H N 0.679 119.746 119.070 -0.004 0.000 2.419 16 H HA -0.086 4.470 4.556 0.000 0.000 0.297 16 H C 2.242 177.567 175.328 -0.005 0.000 1.044 16 H CA 2.411 58.457 56.048 -0.005 0.000 1.178 16 H CB -0.121 29.639 29.762 -0.004 0.000 1.407 16 H HN 0.196 nan 8.280 nan 0.000 0.574 17 R N 0.566 121.195 120.500 0.216 0.000 2.165 17 R HA -0.239 4.101 4.340 0.000 0.000 0.254 17 R C 2.465 178.806 176.300 0.069 0.000 1.153 17 R CA 2.083 58.255 56.100 0.119 0.000 0.971 17 R CB -0.434 29.907 30.300 0.067 0.000 0.878 17 R HN 0.583 nan 8.270 nan 0.000 0.449 18 Q N 0.734 120.560 119.800 0.043 0.000 1.948 18 Q HA -0.231 4.109 4.340 0.000 0.000 0.205 18 Q C 2.366 178.364 176.000 -0.003 0.000 0.992 18 Q CA 1.842 57.652 55.803 0.012 0.000 0.849 18 Q CB -0.580 28.157 28.738 -0.001 0.000 0.918 18 Q HN 0.463 nan 8.270 nan 0.000 0.421 19 S N 1.188 116.869 115.700 -0.033 0.000 2.426 19 S HA -0.259 4.211 4.470 0.000 0.000 0.253 19 S C 2.010 176.592 174.600 -0.030 0.000 1.104 19 S CA 1.817 59.976 58.200 -0.069 0.000 1.158 19 S CB -0.698 62.395 63.200 -0.177 0.000 1.043 19 S HN 0.347 nan 8.310 nan 0.000 0.443 20 L N 1.050 122.280 121.223 0.011 0.000 1.932 20 L HA -0.172 4.168 4.340 0.000 0.000 0.217 20 L C 2.885 179.763 176.870 0.014 0.000 1.077 20 L CA 2.290 57.150 54.840 0.032 0.000 0.765 20 L CB -0.943 41.161 42.059 0.074 0.000 0.888 20 L HN 0.372 nan 8.230 nan 0.000 0.433 21 K N -0.026 120.383 120.400 0.015 0.000 2.049 21 K HA -0.281 4.039 4.320 0.000 0.000 0.219 21 K C 2.176 178.775 176.600 -0.002 0.000 1.056 21 K CA 2.033 58.324 56.287 0.006 0.000 0.946 21 K CB -0.383 32.121 32.500 0.006 0.000 0.723 21 K HN 0.285 nan 8.250 nan 0.000 0.453 22 R N 0.415 120.910 120.500 -0.009 0.000 2.097 22 R HA -0.178 4.162 4.340 0.000 0.000 0.236 22 R C 2.499 178.789 176.300 -0.018 0.000 1.135 22 R CA 1.490 57.580 56.100 -0.017 0.000 0.934 22 R CB -0.543 29.741 30.300 -0.026 0.000 0.846 22 R HN 0.262 nan 8.270 nan 0.000 0.431 23 R N 1.371 121.859 120.500 -0.019 0.000 2.162 23 R HA -0.226 4.114 4.340 0.000 0.000 0.245 23 R C 2.154 178.447 176.300 -0.011 0.000 1.129 23 R CA 1.896 57.985 56.100 -0.018 0.000 0.940 23 R CB -0.747 29.544 30.300 -0.014 0.000 0.875 23 R HN 0.212 nan 8.270 nan 0.000 0.437 24 L N 0.671 121.891 121.223 -0.005 0.000 1.951 24 L HA -0.265 4.075 4.340 0.000 0.000 0.222 24 L C 2.817 179.684 176.870 -0.006 0.000 1.078 24 L CA 2.435 57.274 54.840 -0.002 0.000 0.778 24 L CB -1.356 40.704 42.059 0.001 0.000 0.893 24 L HN 0.341 nan 8.230 nan 0.000 0.436 25 R N 0.736 121.232 120.500 -0.007 0.000 2.171 25 R HA -0.243 4.097 4.340 0.000 0.000 0.232 25 R C 2.141 178.434 176.300 -0.011 0.000 1.116 25 R CA 2.575 58.669 56.100 -0.009 0.000 0.901 25 R CB -0.502 29.792 30.300 -0.011 0.000 0.850 25 R HN 0.679 nan 8.270 nan 0.000 0.431 26 N N 0.351 119.041 118.700 -0.017 0.000 2.132 26 N HA -0.288 4.452 4.740 0.000 0.000 0.191 26 N C 1.685 177.186 175.510 -0.015 0.000 1.015 26 N CA 1.272 54.309 53.050 -0.021 0.000 0.864 26 N CB -0.439 38.029 38.487 -0.032 0.000 1.006 26 N HN 0.287 nan 8.380 nan 0.000 0.430 27 K N 1.894 122.286 120.400 -0.013 0.000 1.969 27 K HA -0.165 4.155 4.320 0.000 0.000 0.216 27 K C 2.273 178.869 176.600 -0.006 0.000 1.048 27 K CA 1.560 57.842 56.287 -0.009 0.000 0.948 27 K CB -0.622 31.875 32.500 -0.006 0.000 0.726 27 K HN 0.143 nan 8.250 nan 0.000 0.442 28 A N 1.975 124.792 122.820 -0.005 0.000 1.900 28 A HA -0.327 3.993 4.320 0.000 0.000 0.225 28 A C 2.195 179.778 177.584 -0.003 0.000 1.414 28 A CA 3.045 55.080 52.037 -0.003 0.000 0.702 28 A CB -0.895 18.103 19.000 -0.003 0.000 0.845 28 A HN 0.581 nan 8.150 nan 0.000 0.478 29 K N -0.995 119.402 120.400 -0.004 0.000 2.002 29 K HA -0.170 4.150 4.320 0.000 0.000 0.209 29 K C 2.305 178.904 176.600 -0.002 0.000 1.048 29 K CA 1.554 57.839 56.287 -0.002 0.000 0.930 29 K CB -0.263 32.235 32.500 -0.003 0.000 0.714 29 K HN 0.557 nan 8.250 nan 0.000 0.438 30 K N 1.439 121.837 120.400 -0.003 0.000 2.089 30 K HA -0.249 4.071 4.320 0.000 0.000 0.210 30 K C 2.300 178.900 176.600 0.000 0.000 1.048 30 K CA 2.064 58.350 56.287 -0.001 0.000 0.926 30 K CB -0.224 32.275 32.500 -0.003 0.000 0.714 30 K HN 0.216 nan 8.250 nan 0.000 0.448 31 S N 0.435 116.134 115.700 -0.001 0.000 2.392 31 S HA -0.285 4.185 4.470 0.000 0.000 0.225 31 S C 2.117 176.717 174.600 0.001 0.000 1.041 31 S CA 1.873 60.073 58.200 -0.000 0.000 1.100 31 S CB -0.953 62.247 63.200 -0.001 0.000 1.029 31 S HN 0.457 nan 8.310 nan 0.000 0.424 32 A N 2.599 125.420 122.820 0.001 0.000 1.869 32 A HA -0.093 4.227 4.320 0.000 0.000 0.218 32 A C 2.378 179.963 177.584 0.002 0.000 1.203 32 A CA 2.080 54.118 52.037 0.001 0.000 0.638 32 A CB -1.341 17.660 19.000 0.001 0.000 0.831 32 A HN 0.711 nan 8.150 nan 0.000 0.450 33 I N -0.465 120.107 120.570 0.003 0.000 2.147 33 I HA -0.424 3.746 4.170 0.000 0.000 0.245 33 I C 2.461 178.580 176.117 0.004 0.000 1.059 33 I CA 2.430 63.733 61.300 0.004 0.000 1.320 33 I CB -0.788 37.215 38.000 0.005 0.000 1.021 33 I HN 0.422 nan 8.210 nan 0.000 0.415 34 K N 0.679 121.081 120.400 0.003 0.000 1.965 34 K HA -0.145 4.175 4.320 0.000 0.000 0.218 34 K C 2.021 178.622 176.600 0.002 0.000 1.048 34 K CA 2.253 58.541 56.287 0.003 0.000 0.960 34 K CB -0.828 31.673 32.500 0.002 0.000 0.732 34 K HN 0.240 nan 8.250 nan 0.000 0.444 35 T N 2.421 116.976 114.554 0.002 0.000 2.701 35 T HA -0.257 4.093 4.350 0.000 0.000 0.265 35 T C 1.775 176.476 174.700 0.002 0.000 1.032 35 T CA 1.605 63.706 62.100 0.002 0.000 1.158 35 T CB -0.438 68.431 68.868 0.001 0.000 0.854 35 T HN 0.145 nan 8.240 nan 0.000 0.463 36 L N 0.870 122.094 121.223 0.002 0.000 1.937 36 L HA -0.199 4.141 4.340 0.000 0.000 0.213 36 L C 2.954 179.825 176.870 0.002 0.000 1.077 36 L CA 2.057 56.898 54.840 0.002 0.000 0.758 36 L CB -0.778 41.282 42.059 0.003 0.000 0.888 36 L HN 0.467 nan 8.230 nan 0.000 0.433 37 S N -0.162 115.539 115.700 0.003 0.000 2.393 37 S HA -0.344 4.126 4.470 0.000 0.000 0.234 37 S C 1.776 176.378 174.600 0.002 0.000 1.064 37 S CA 1.978 60.179 58.200 0.003 0.000 1.088 37 S CB -0.715 62.487 63.200 0.003 0.000 0.939 37 S HN 0.407 nan 8.310 nan 0.000 0.448 38 K N 1.831 122.232 120.400 0.002 0.000 1.965 38 K HA -0.122 4.198 4.320 0.000 0.000 0.214 38 K C 2.324 178.925 176.600 0.002 0.000 1.046 38 K CA 1.499 57.788 56.287 0.002 0.000 0.944 38 K CB -0.441 32.060 32.500 0.002 0.000 0.726 38 K HN 0.539 nan 8.250 nan 0.000 0.441 39 K N 1.190 121.591 120.400 0.002 0.000 2.031 39 K HA -0.337 3.983 4.320 0.000 0.000 0.228 39 K C 2.163 178.763 176.600 0.001 0.000 1.050 39 K CA 2.299 58.587 56.287 0.001 0.000 0.980 39 K CB -0.490 32.011 32.500 0.001 0.000 0.738 39 K HN 0.218 nan 8.250 nan 0.000 0.451 40 A N 0.616 123.437 122.820 0.002 0.000 1.859 40 A HA -0.200 4.120 4.320 0.000 0.000 0.218 40 A C 2.384 179.969 177.584 0.001 0.000 1.209 40 A CA 2.524 54.562 52.037 0.002 0.000 0.639 40 A CB -1.179 17.822 19.000 0.002 0.000 0.835 40 A HN 0.285 nan 8.150 nan 0.000 0.450 41 V N 0.055 119.970 119.914 0.002 0.000 2.311 41 V HA -0.381 3.739 4.120 0.000 0.000 0.256 41 V C 2.803 178.897 176.094 0.001 0.000 1.077 41 V CA 2.479 64.780 62.300 0.001 0.000 1.067 41 V CB -0.894 30.930 31.823 0.002 0.000 0.659 41 V HN 0.600 nan 8.190 nan 0.000 0.451 42 Q N -0.679 119.122 119.800 0.001 0.000 1.993 42 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 42 Q C 2.344 178.345 176.000 0.001 0.000 0.984 42 Q CA 1.813 57.616 55.803 0.001 0.000 0.837 42 Q CB -0.571 28.168 28.738 0.001 0.000 0.902 42 Q HN 0.600 nan 8.270 nan 0.000 0.423 43 L N 0.003 121.227 121.223 0.001 0.000 1.991 43 L HA -0.326 4.014 4.340 0.000 0.000 0.221 43 L C 2.397 179.268 176.870 0.001 0.000 1.079 43 L CA 1.761 56.601 54.840 0.001 0.000 0.778 43 L CB -0.735 41.324 42.059 0.001 0.000 0.893 43 L HN 0.234 nan 8.230 nan 0.000 0.437 44 A N -1.336 121.484 122.820 0.001 0.000 1.873 44 A HA -0.304 4.016 4.320 0.000 0.000 0.218 44 A C 2.151 179.736 177.584 0.001 0.000 1.193 44 A CA 1.823 53.861 52.037 0.001 0.000 0.629 44 A CB -0.690 18.310 19.000 0.001 0.000 0.826 44 A HN 0.501 nan 8.150 nan 0.000 0.447 45 Q N -0.107 119.693 119.800 0.001 0.000 2.012 45 Q HA -0.275 4.065 4.340 0.000 0.000 0.211 45 Q C 2.037 178.037 176.000 0.001 0.000 1.009 45 Q CA 2.469 58.273 55.803 0.001 0.000 0.866 45 Q CB -0.557 28.181 28.738 0.001 0.000 0.945 45 Q HN 0.854 nan 8.270 nan 0.000 0.414 46 E N -1.460 118.741 120.200 0.001 0.000 2.049 46 E HA -0.148 4.202 4.350 0.000 0.000 0.198 46 E C 0.975 177.576 176.600 0.001 0.000 1.007 46 E CA 1.081 57.481 56.400 0.001 0.000 0.809 46 E CB -0.083 29.618 29.700 0.001 0.000 0.749 46 E HN 0.546 nan 8.360 nan 0.000 0.450 47 G N 0.763 109.563 108.800 0.001 0.000 2.507 47 G HA2 -0.046 3.914 3.960 0.000 0.000 0.225 47 G HA3 -0.046 3.914 3.960 0.000 0.000 0.225 47 G C -0.413 174.488 174.900 0.001 0.000 1.078 47 G CA -0.590 44.510 45.100 0.001 0.000 0.939 47 G HN -0.062 nan 8.290 nan 0.000 0.538 48 K N 1.401 121.801 120.400 0.001 0.000 3.127 48 K HA 0.721 5.041 4.320 0.000 0.000 0.236 48 K C 1.700 178.300 176.600 0.001 0.000 1.271 48 K CA 0.403 56.690 56.287 0.001 0.000 1.224 48 K CB 0.477 32.977 32.500 0.001 0.000 1.482 48 K HN 0.517 nan 8.250 nan 0.000 0.435 49 A N 1.200 124.020 122.820 0.001 0.000 2.827 49 A HA -0.407 3.913 4.320 0.000 0.000 0.215 49 A C 1.893 179.478 177.584 0.001 0.000 1.127 49 A CA 2.174 54.211 52.037 0.001 0.000 1.064 49 A CB -0.950 18.050 19.000 0.001 0.000 0.693 49 A HN 0.663 nan 8.150 nan 0.000 0.535 50 E N -0.677 119.524 120.200 0.001 0.000 2.351 50 E HA -0.385 3.965 4.350 0.000 0.000 0.249 50 E C 2.067 178.667 176.600 0.001 0.000 1.062 50 E CA 2.647 59.047 56.400 0.001 0.000 1.066 50 E CB -0.405 29.295 29.700 0.001 0.000 0.955 50 E HN 0.808 nan 8.360 nan 0.000 0.504 51 E N 0.194 120.394 120.200 0.001 0.000 2.077 51 E HA -0.213 4.137 4.350 0.000 0.000 0.193 51 E C 2.146 178.747 176.600 0.001 0.000 0.989 51 E CA 1.205 57.606 56.400 0.001 0.000 0.800 51 E CB -0.406 29.294 29.700 0.001 0.000 0.746 51 E HN 0.353 nan 8.360 nan 0.000 0.452 52 A N 2.400 125.221 122.820 0.001 0.000 1.892 52 A HA -0.164 4.156 4.320 0.000 0.000 0.218 52 A C 2.495 180.080 177.584 0.001 0.000 1.188 52 A CA 1.815 53.852 52.037 0.001 0.000 0.631 52 A CB -0.907 18.094 19.000 0.001 0.000 0.822 52 A HN 0.267 nan 8.150 nan 0.000 0.447 53 L N -0.628 120.596 121.223 0.001 0.000 1.971 53 L HA -0.294 4.046 4.340 0.000 0.000 0.215 53 L C 2.519 179.390 176.870 0.001 0.000 1.072 53 L CA 2.166 57.007 54.840 0.001 0.000 0.758 53 L CB -0.862 41.198 42.059 0.001 0.000 0.889 53 L HN 0.371 nan 8.230 nan 0.000 0.433 54 K N 0.391 120.792 120.400 0.001 0.000 2.108 54 K HA -0.276 4.044 4.320 0.000 0.000 0.219 54 K C 1.947 178.548 176.600 0.001 0.000 1.054 54 K CA 2.168 58.455 56.287 0.001 0.000 0.945 54 K CB -0.698 31.802 32.500 0.001 0.000 0.728 54 K HN 0.334 nan 8.250 nan 0.000 0.462 55 I N 0.711 121.282 120.570 0.001 0.000 2.099 55 I HA -0.341 3.829 4.170 0.000 0.000 0.239 55 I C 2.575 178.693 176.117 0.002 0.000 1.066 55 I CA 1.139 62.440 61.300 0.002 0.000 1.324 55 I CB -0.518 37.483 38.000 0.002 0.000 1.037 55 I HN 0.207 nan 8.210 nan 0.000 0.401 56 M N 0.537 120.138 119.600 0.002 0.000 2.294 56 M HA -0.346 4.134 4.480 0.000 0.000 0.249 56 M C 2.394 178.695 176.300 0.002 0.000 1.068 56 M CA 2.261 57.562 55.300 0.002 0.000 1.063 56 M CB -1.267 31.334 32.600 0.002 0.000 1.315 56 M HN 0.295 nan 8.290 nan 0.000 0.417 57 R N -0.185 120.316 120.500 0.002 0.000 2.107 57 R HA -0.109 4.231 4.340 0.000 0.000 0.223 57 R C 2.128 178.429 176.300 0.003 0.000 1.138 57 R CA 1.635 57.737 56.100 0.002 0.000 0.900 57 R CB -0.580 29.721 30.300 0.002 0.000 0.814 57 R HN 0.324 nan 8.270 nan 0.000 0.437 58 K N 0.612 121.014 120.400 0.002 0.000 2.184 58 K HA -0.294 4.026 4.320 0.000 0.000 0.210 58 K C 2.121 178.723 176.600 0.003 0.000 1.048 58 K CA 1.762 58.051 56.287 0.003 0.000 0.931 58 K CB -0.421 32.080 32.500 0.002 0.000 0.718 58 K HN 0.305 nan 8.250 nan 0.000 0.465 59 A N 1.461 124.283 122.820 0.003 0.000 1.827 59 A HA -0.309 4.011 4.320 0.000 0.000 0.215 59 A C 2.062 179.649 177.584 0.005 0.000 1.212 59 A CA 1.994 54.033 52.037 0.004 0.000 0.624 59 A CB -0.970 18.032 19.000 0.003 0.000 0.853 59 A HN 0.394 nan 8.150 nan 0.000 0.450 60 E N -0.253 119.950 120.200 0.004 0.000 2.196 60 E HA -0.270 4.080 4.350 0.000 0.000 0.222 60 E C 2.131 178.734 176.600 0.006 0.000 1.072 60 E CA 2.276 58.679 56.400 0.005 0.000 0.902 60 E CB -0.538 29.164 29.700 0.003 0.000 0.780 60 E HN 0.501 nan 8.360 nan 0.000 0.467 61 S N -0.459 115.244 115.700 0.005 0.000 2.398 61 S HA -0.191 4.279 4.470 0.000 0.000 0.220 61 S C 1.875 176.480 174.600 0.007 0.000 1.038 61 S CA 1.561 59.765 58.200 0.006 0.000 1.080 61 S CB -0.601 62.602 63.200 0.005 0.000 1.039 61 S HN 0.357 nan 8.310 nan 0.000 0.419 62 L N 1.021 122.248 121.223 0.006 0.000 2.011 62 L HA -0.259 4.081 4.340 0.000 0.000 0.225 62 L C 2.379 179.255 176.870 0.010 0.000 1.084 62 L CA 1.777 56.621 54.840 0.007 0.000 0.791 62 L CB -1.131 40.932 42.059 0.006 0.000 0.898 62 L HN 0.337 nan 8.230 nan 0.000 0.440 63 I N 0.118 120.694 120.570 0.010 0.000 2.068 63 I HA -0.386 3.784 4.170 0.000 0.000 0.238 63 I C 2.442 178.570 176.117 0.018 0.000 1.046 63 I CA 1.843 63.151 61.300 0.013 0.000 1.306 63 I CB -0.320 37.687 38.000 0.012 0.000 1.023 63 I HN 0.372 nan 8.210 nan 0.000 0.399 64 D N 0.422 120.831 120.400 0.016 0.000 2.178 64 D HA -0.162 4.478 4.640 0.000 0.000 0.201 64 D C 2.076 178.390 176.300 0.023 0.000 0.980 64 D CA 0.883 54.894 54.000 0.019 0.000 0.842 64 D CB -0.087 40.721 40.800 0.012 0.000 0.948 64 D HN 0.325 nan 8.370 nan 0.000 0.472 65 K N 1.414 121.824 120.400 0.018 0.000 2.000 65 K HA -0.168 4.152 4.320 0.000 0.000 0.218 65 K C 2.230 178.844 176.600 0.023 0.000 1.053 65 K CA 1.212 57.509 56.287 0.017 0.000 0.946 65 K CB -1.076 31.431 32.500 0.011 0.000 0.723 65 K HN 0.072 nan 8.250 nan 0.000 0.446 66 A N 1.879 124.712 122.820 0.021 0.000 1.884 66 A HA -0.232 4.088 4.320 0.000 0.000 0.219 66 A C 2.522 180.136 177.584 0.049 0.000 1.197 66 A CA 3.224 55.275 52.037 0.022 0.000 0.637 66 A CB -1.079 17.932 19.000 0.018 0.000 0.827 66 A HN 0.417 nan 8.150 nan 0.000 0.450 67 A N -0.252 122.606 122.820 0.064 0.000 1.923 67 A HA -0.360 3.960 4.320 0.000 0.000 0.222 67 A C 2.021 179.687 177.584 0.138 0.000 1.258 67 A CA 2.571 54.671 52.037 0.105 0.000 0.670 67 A CB -0.694 18.339 19.000 0.056 0.000 0.834 67 A HN 0.500 nan 8.150 nan 0.000 0.470 68 K N -0.893 119.553 120.400 0.078 0.000 2.200 68 K HA -0.229 4.091 4.320 0.000 0.000 0.232 68 K C 1.805 178.463 176.600 0.096 0.000 0.841 68 K CA 1.407 57.735 56.287 0.070 0.000 1.002 68 K CB -1.786 30.737 32.500 0.038 0.000 0.576 68 K HN 0.536 nan 8.250 nan 0.000 0.748 69 G N 0.284 109.110 108.800 0.043 0.000 2.041 69 G HA2 -0.211 3.749 3.960 0.000 0.000 0.187 69 G HA3 -0.211 3.749 3.960 0.000 0.000 0.187 69 G C 0.861 175.720 174.900 -0.068 0.000 1.497 69 G CA 2.139 47.241 45.100 0.004 0.000 1.012 69 G HN 0.531 nan 8.290 nan 0.000 0.383 70 S N -2.098 113.493 115.700 -0.182 0.000 3.031 70 S HA 0.290 4.760 4.470 0.000 0.000 0.253 70 S C 1.084 175.497 174.600 -0.311 0.000 0.996 70 S CA 0.621 58.566 58.200 -0.425 0.000 1.098 70 S CB 0.598 63.633 63.200 -0.275 0.000 1.042 70 S HN 0.475 nan 8.310 nan 0.000 0.593 71 T N 2.159 116.608 114.554 -0.175 0.000 2.925 71 T HA 0.303 4.653 4.350 0.000 0.000 0.232 71 T C 0.865 175.524 174.700 -0.067 0.000 1.055 71 T CA 0.063 62.107 62.100 -0.093 0.000 1.419 71 T CB -0.318 68.525 68.868 -0.043 0.000 1.094 71 T HN 0.317 nan 8.240 nan 0.000 0.423 72 L N 0.538 121.759 121.223 -0.002 0.000 2.479 72 L HA 0.419 4.759 4.340 0.000 0.000 0.249 72 L C 0.317 177.291 176.870 0.174 0.000 1.178 72 L CA -0.222 54.652 54.840 0.057 0.000 0.811 72 L CB 1.009 43.102 42.059 0.056 0.000 1.187 72 L HN 0.506 nan 8.230 nan 0.000 0.480 73 H N -1.038 118.030 119.070 -0.003 0.000 3.720 73 H HA 0.230 4.786 4.556 0.000 0.000 0.324 73 H C -0.273 175.053 175.328 -0.003 0.000 1.542 73 H CA -0.522 55.524 56.048 -0.003 0.000 1.173 73 H CB 0.436 30.196 29.762 -0.004 0.000 1.691 73 H HN 0.317 nan 8.280 nan 0.000 0.825 74 K N 0.432 120.776 120.400 -0.094 0.000 2.585 74 K HA -0.257 4.063 4.320 0.000 0.000 0.099 74 K C 0.707 177.273 176.600 -0.056 0.000 0.735 74 K CA 1.915 58.133 56.287 -0.116 0.000 0.825 74 K CB -1.347 31.133 32.500 -0.033 0.000 0.283 74 K HN 0.746 nan 8.250 nan 0.000 1.066 75 N N 1.624 120.310 118.700 -0.025 0.000 2.434 75 N HA 0.100 4.840 4.740 0.000 0.000 0.196 75 N C 1.317 176.829 175.510 0.003 0.000 1.183 75 N CA 0.426 53.468 53.050 -0.014 0.000 0.849 75 N CB 0.132 38.613 38.487 -0.010 0.000 0.992 75 N HN 0.448 nan 8.380 nan 0.000 0.460 76 A N 2.356 125.187 122.820 0.018 0.000 1.848 76 A HA -0.083 4.237 4.320 0.000 0.000 0.211 76 A C 2.463 180.062 177.584 0.025 0.000 1.225 76 A CA 1.844 53.901 52.037 0.034 0.000 0.637 76 A CB -1.243 17.799 19.000 0.071 0.000 0.867 76 A HN 0.292 nan 8.150 nan 0.000 0.463 77 A N -0.635 122.204 122.820 0.033 0.000 2.009 77 A HA -0.018 4.302 4.320 0.000 0.000 0.222 77 A C 2.431 180.022 177.584 0.013 0.000 1.175 77 A CA 2.826 54.877 52.037 0.024 0.000 0.651 77 A CB -1.335 17.681 19.000 0.028 0.000 0.815 77 A HN 1.435 nan 8.150 nan 0.000 0.459 78 A N 0.465 123.289 122.820 0.007 0.000 1.848 78 A HA -0.274 4.046 4.320 0.000 0.000 0.217 78 A C 2.193 179.778 177.584 0.002 0.000 1.220 78 A CA 2.024 54.061 52.037 0.001 0.000 0.645 78 A CB -0.744 18.253 19.000 -0.005 0.000 0.842 78 A HN 0.641 nan 8.150 nan 0.000 0.451 79 R N -1.178 119.324 120.500 0.003 0.000 2.127 79 R HA -0.103 4.237 4.340 0.000 0.000 0.238 79 R C 2.306 178.609 176.300 0.005 0.000 1.134 79 R CA 1.051 57.153 56.100 0.003 0.000 0.975 79 R CB -0.474 29.829 30.300 0.004 0.000 0.865 79 R HN 0.399 nan 8.270 nan 0.000 0.447 80 R N 1.776 122.281 120.500 0.007 0.000 2.136 80 R HA -0.188 4.152 4.340 0.000 0.000 0.242 80 R C 2.080 178.383 176.300 0.006 0.000 1.131 80 R CA 1.868 57.972 56.100 0.008 0.000 0.937 80 R CB -0.506 29.801 30.300 0.011 0.000 0.863 80 R HN 0.364 nan 8.270 nan 0.000 0.435 81 K N 0.515 120.918 120.400 0.005 0.000 1.977 81 K HA -0.185 4.135 4.320 0.000 0.000 0.218 81 K C 2.163 178.764 176.600 0.003 0.000 1.051 81 K CA 1.918 58.207 56.287 0.004 0.000 0.953 81 K CB -0.548 31.954 32.500 0.003 0.000 0.727 81 K HN 0.261 nan 8.250 nan 0.000 0.445 82 S N 1.377 117.078 115.700 0.002 0.000 2.420 82 S HA -0.373 4.097 4.470 0.000 0.000 0.278 82 S C 2.009 176.610 174.600 0.001 0.000 1.111 82 S CA 2.382 60.583 58.200 0.001 0.000 1.315 82 S CB -0.594 62.607 63.200 0.001 0.000 1.226 82 S HN 0.327 nan 8.310 nan 0.000 0.444 83 R N 0.821 121.322 120.500 0.002 0.000 2.088 83 R HA 0.014 4.354 4.340 0.000 0.000 0.232 83 R C 2.541 178.842 176.300 0.002 0.000 1.136 83 R CA 1.454 57.555 56.100 0.002 0.000 0.926 83 R CB -0.955 29.346 30.300 0.002 0.000 0.837 83 R HN 0.459 nan 8.270 nan 0.000 0.429 84 L N 1.730 122.955 121.223 0.003 0.000 2.026 84 L HA -0.342 3.998 4.340 0.000 0.000 0.231 84 L C 2.349 179.220 176.870 0.002 0.000 1.095 84 L CA 2.498 57.340 54.840 0.002 0.000 0.810 84 L CB -0.750 41.311 42.059 0.003 0.000 0.909 84 L HN 0.408 nan 8.230 nan 0.000 0.444 85 M N -0.589 119.012 119.600 0.002 0.000 2.077 85 M HA -0.181 4.299 4.480 0.000 0.000 0.261 85 M C 2.258 178.559 176.300 0.001 0.000 1.070 85 M CA 1.937 57.238 55.300 0.001 0.000 1.125 85 M CB -1.172 31.428 32.600 0.001 0.000 1.339 85 M HN 0.247 nan 8.290 nan 0.000 0.409 86 R N 1.827 122.328 120.500 0.001 0.000 2.168 86 R HA -0.233 4.107 4.340 0.000 0.000 0.242 86 R C 1.944 178.245 176.300 0.001 0.000 1.123 86 R CA 2.620 58.720 56.100 0.001 0.000 0.928 86 R CB -0.878 29.422 30.300 0.001 0.000 0.873 86 R HN 0.461 nan 8.270 nan 0.000 0.434 87 K N 0.413 120.814 120.400 0.001 0.000 2.026 87 K HA -0.067 4.253 4.320 0.000 0.000 0.208 87 K C 2.293 178.894 176.600 0.001 0.000 1.048 87 K CA 1.660 57.948 56.287 0.001 0.000 0.929 87 K CB -0.239 32.262 32.500 0.001 0.000 0.713 87 K HN 0.080 nan 8.250 nan 0.000 0.439 88 V N 1.814 121.729 119.914 0.001 0.000 2.220 88 V HA -0.328 3.792 4.120 0.000 0.000 0.250 88 V C 2.533 178.627 176.094 0.001 0.000 1.056 88 V CA 2.094 64.394 62.300 0.001 0.000 1.016 88 V CB -0.589 31.235 31.823 0.001 0.000 0.639 88 V HN 0.375 nan 8.190 nan 0.000 0.446 89 R N -0.587 119.914 120.500 0.001 0.000 2.083 89 R HA -0.256 4.084 4.340 0.000 0.000 0.237 89 R C 2.431 178.731 176.300 0.001 0.000 1.137 89 R CA 2.253 58.353 56.100 0.001 0.000 0.951 89 R CB -0.341 29.959 30.300 0.000 0.000 0.851 89 R HN 0.538 nan 8.270 nan 0.000 0.434 90 Q N 0.696 120.496 119.800 0.001 0.000 2.012 90 Q HA -0.229 4.111 4.340 0.000 0.000 0.211 90 Q C 2.195 178.195 176.000 0.001 0.000 1.009 90 Q CA 2.558 58.361 55.803 0.001 0.000 0.866 90 Q CB -0.512 28.226 28.738 0.001 0.000 0.945 90 Q HN 0.373 nan 8.270 nan 0.000 0.414 91 L N -0.283 120.940 121.223 0.001 0.000 1.997 91 L HA -0.290 4.050 4.340 0.000 0.000 0.227 91 L C 1.972 178.842 176.870 0.001 0.000 1.087 91 L CA 1.539 56.380 54.840 0.001 0.000 0.797 91 L CB -0.724 41.336 42.059 0.001 0.000 0.902 91 L HN 0.364 nan 8.230 nan 0.000 0.441 92 L N -0.080 121.143 121.223 0.001 0.000 2.841 92 L HA -0.151 4.189 4.340 0.000 0.000 0.249 92 L C 0.335 177.205 176.870 0.000 0.000 1.177 92 L CA 0.586 55.426 54.840 0.001 0.000 0.864 92 L CB -0.821 41.238 42.059 0.001 0.000 1.026 92 L HN 0.339 nan 8.230 nan 0.000 0.457 93 E N 0.542 120.742 120.200 0.000 0.000 2.969 93 E HA 0.435 4.785 4.350 0.000 0.000 0.213 93 E C 0.455 177.055 176.600 0.000 0.000 1.107 93 E CA -0.028 56.372 56.400 0.000 0.000 1.007 93 E CB 1.068 30.768 29.700 0.000 0.000 1.326 93 E HN 0.265 nan 8.360 nan 0.000 0.432 94 A N 1.438 124.258 122.820 0.000 0.000 2.674 94 A HA 0.603 4.923 4.320 0.000 0.000 0.274 94 A C 0.396 177.980 177.584 0.000 0.000 1.065 94 A CA 0.221 52.258 52.037 0.000 0.000 0.978 94 A CB 0.614 19.615 19.000 0.000 0.000 1.242 94 A HN 0.531 nan 8.150 nan 0.000 0.583 95 A N -1.482 121.338 122.820 0.000 0.000 3.555 95 A HA 0.411 4.731 4.320 0.000 0.000 0.360 95 A C 0.846 178.430 177.584 0.000 0.000 1.016 95 A CA 0.618 52.655 52.037 0.000 0.000 0.695 95 A CB -1.262 17.738 19.000 0.000 0.000 1.886 95 A HN 1.945 nan 8.150 nan 0.000 0.398 96 G N -0.190 108.610 108.800 0.000 0.000 2.593 96 G HA2 0.747 4.707 3.960 0.000 0.000 0.189 96 G HA3 0.747 4.707 3.960 0.000 0.000 0.189 96 G C 0.818 175.718 174.900 0.000 0.000 1.560 96 G CA 1.922 47.023 45.100 0.000 0.000 0.648 96 G HN 2.823 nan 8.290 nan 0.000 1.097 97 A N 0.502 123.323 122.820 0.000 0.000 2.429 97 A HA 0.147 4.467 4.320 0.000 0.000 0.684 97 A C -1.856 175.728 177.584 0.000 0.000 0.143 97 A CA 0.231 52.268 52.037 0.000 0.000 0.046 97 A CB -1.407 17.593 19.000 0.000 0.000 3.961 97 A HN 0.597 nan 8.150 nan 0.000 0.546 98 P HA 0.054 nan 4.420 nan 0.000 0.229 98 P C 1.457 178.758 177.300 0.000 0.000 1.485 98 P CA 0.463 63.563 63.100 0.000 0.000 1.217 98 P CB -0.419 31.281 31.700 0.000 0.000 1.852 99 L N 1.398 122.621 121.223 0.000 0.000 2.030 99 L HA -0.202 4.138 4.340 0.000 0.000 0.222 99 L C 1.676 178.547 176.870 0.000 0.000 1.082 99 L CA 1.866 56.706 54.840 0.000 0.000 0.785 99 L CB -0.804 41.255 42.059 0.000 0.000 0.895 99 L HN 0.260 nan 8.230 nan 0.000 0.439 100 I N -0.303 120.268 120.570 0.001 0.000 3.266 100 I HA 0.171 4.341 4.170 0.000 0.000 0.346 100 I C 1.679 177.797 176.117 0.001 0.000 1.458 100 I CA -0.168 61.132 61.300 0.001 0.000 0.997 100 I CB 0.177 38.178 38.000 0.001 0.000 1.733 100 I HN 0.135 nan 8.210 nan 0.000 0.507 101 G N 1.955 110.756 108.800 0.000 0.000 4.421 101 G HA2 -0.350 3.610 3.960 0.000 0.000 0.222 101 G HA3 -0.350 3.610 3.960 0.000 0.000 0.222 101 G C 1.360 176.260 174.900 0.000 0.000 1.040 101 G CA 1.070 46.170 45.100 0.000 0.000 0.609 101 G HN 0.625 nan 8.290 nan 0.000 0.792 102 G N 0.720 109.520 108.800 0.000 0.000 3.610 102 G HA2 -0.049 3.911 3.960 0.000 0.000 0.215 102 G HA3 -0.049 3.911 3.960 0.000 0.000 0.215 102 G C 1.616 176.517 174.900 0.000 0.000 0.980 102 G CA 1.230 46.331 45.100 0.001 0.000 0.774 102 G HN 1.167 nan 8.290 nan 0.000 1.250 103 G N -0.676 108.125 108.800 0.001 0.000 3.158 103 G HA2 0.251 4.211 3.960 0.000 0.000 0.204 103 G HA3 0.251 4.211 3.960 0.000 0.000 0.204 103 G C 0.179 175.079 174.900 0.000 0.000 1.226 103 G CA 0.115 45.215 45.100 0.001 0.000 1.039 103 G HN 0.356 nan 8.290 nan 0.000 0.496 104 L N 0.799 122.022 121.223 0.000 0.000 2.534 104 L HA 0.181 4.521 4.340 0.000 0.000 0.259 104 L C 0.536 177.406 176.870 -0.000 0.000 1.108 104 L CA -0.655 54.185 54.840 0.000 0.000 0.905 104 L CB 1.661 43.721 42.059 0.000 0.000 1.138 104 L HN 0.125 nan 8.230 nan 0.000 0.475 105 S N 2.884 118.583 115.700 -0.000 0.000 2.808 105 S HA 0.236 4.706 4.470 0.000 0.000 0.342 105 S C 0.990 175.590 174.600 -0.000 0.000 1.154 105 S CA 0.107 58.307 58.200 -0.000 0.000 1.476 105 S CB 0.094 63.293 63.200 -0.001 0.000 1.290 105 S HN 0.600 nan 8.310 nan 0.000 0.582 106 A N 0.000 122.820 122.820 -0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486