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 2vqf_1_T 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 0.000 176.297 176.300 -0.005 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 9 N N 0.858 119.554 118.700 -0.007 0.000 2.527 9 N HA -0.173 4.567 4.740 -0.000 0.000 0.293 9 N C -1.333 174.175 175.510 -0.004 0.000 1.283 9 N CA 0.159 53.205 53.050 -0.007 0.000 0.702 9 N CB -0.087 38.396 38.487 -0.006 0.000 0.937 9 N HN 0.390 nan 8.380 nan 0.000 0.536 10 L N 3.173 124.394 121.223 -0.003 0.000 2.314 10 L HA 0.318 4.658 4.340 -0.000 0.000 0.275 10 L C 1.107 177.978 176.870 0.003 0.000 1.068 10 L CA 0.254 55.095 54.840 0.001 0.000 0.894 10 L CB 0.032 42.092 42.059 0.002 0.000 1.275 10 L HN 0.603 nan 8.230 nan 0.000 0.432 11 S N 3.268 118.970 115.700 0.003 0.000 2.448 11 S HA -0.220 4.250 4.470 -0.000 0.000 0.247 11 S C 1.448 176.054 174.600 0.010 0.000 1.033 11 S CA 1.586 59.789 58.200 0.005 0.000 1.003 11 S CB -0.131 63.072 63.200 0.005 0.000 0.786 11 S HN 0.780 nan 8.310 nan 0.000 0.495 12 A N 0.273 123.100 122.820 0.012 0.000 2.916 12 A HA 0.402 4.722 4.320 -0.000 0.000 0.254 12 A C 0.989 178.591 177.584 0.029 0.000 1.544 12 A CA -0.073 51.976 52.037 0.019 0.000 1.224 12 A CB -0.501 18.509 19.000 0.017 0.000 1.012 12 A HN 0.372 nan 8.150 nan 0.000 0.636 13 L N -0.728 120.511 121.223 0.027 0.000 2.477 13 L HA 0.110 4.450 4.340 -0.000 0.000 0.220 13 L C 2.192 179.100 176.870 0.063 0.000 1.106 13 L CA 1.028 55.888 54.840 0.034 0.000 0.851 13 L CB -0.319 41.739 42.059 -0.001 0.000 0.994 13 L HN 0.545 nan 8.230 nan 0.000 0.462 14 K N 0.186 120.613 120.400 0.044 0.000 2.113 14 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 14 K C 2.282 178.916 176.600 0.056 0.000 1.047 14 K CA 1.146 57.459 56.287 0.044 0.000 0.928 14 K CB 0.072 32.589 32.500 0.027 0.000 0.716 14 K HN 0.097 nan 8.250 nan 0.000 0.446 15 R N 0.222 120.756 120.500 0.056 0.000 2.091 15 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 15 R C 2.360 178.696 176.300 0.060 0.000 1.136 15 R CA 1.485 57.613 56.100 0.046 0.000 0.959 15 R CB -1.038 29.285 30.300 0.039 0.000 0.856 15 R HN 0.522 nan 8.270 nan 0.000 0.437 16 H N 0.849 119.921 119.070 0.002 0.000 2.270 16 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 16 H C 2.055 177.385 175.328 0.002 0.000 1.077 16 H CA 1.864 57.913 56.048 0.002 0.000 1.294 16 H CB -0.013 29.750 29.762 0.002 0.000 1.371 16 H HN 0.052 nan 8.280 nan 0.000 0.491 17 R N 0.211 120.848 120.500 0.228 0.000 2.165 17 R HA -0.237 4.103 4.340 -0.000 0.000 0.254 17 R C 2.540 178.879 176.300 0.065 0.000 1.153 17 R CA 2.519 58.702 56.100 0.138 0.000 0.971 17 R CB -0.000 30.348 30.300 0.081 0.000 0.878 17 R HN 0.602 nan 8.270 nan 0.000 0.449 18 Q N -0.999 118.822 119.800 0.036 0.000 2.096 18 Q HA -0.078 4.262 4.340 -0.000 0.000 0.197 18 Q C 2.198 178.186 176.000 -0.021 0.000 0.964 18 Q CA 1.447 57.255 55.803 0.008 0.000 0.838 18 Q CB -0.009 28.733 28.738 0.008 0.000 0.906 18 Q HN 0.408 nan 8.270 nan 0.000 0.444 19 S N 1.532 117.198 115.700 -0.057 0.000 2.387 19 S HA -0.179 4.291 4.470 -0.000 0.000 0.230 19 S C 2.011 176.552 174.600 -0.099 0.000 1.035 19 S CA 1.063 59.204 58.200 -0.097 0.000 1.014 19 S CB -0.658 62.438 63.200 -0.173 0.000 0.836 19 S HN 0.306 nan 8.310 nan 0.000 0.466 20 L N 0.830 121.990 121.223 -0.105 0.000 2.131 20 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 20 L C 2.813 179.669 176.870 -0.023 0.000 1.092 20 L CA 1.544 56.349 54.840 -0.059 0.000 0.759 20 L CB -0.508 41.550 42.059 -0.002 0.000 0.903 20 L HN 0.381 nan 8.230 nan 0.000 0.435 21 K N 0.016 120.408 120.400 -0.013 0.000 2.007 21 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 21 K C 2.239 178.833 176.600 -0.010 0.000 1.047 21 K CA 0.983 57.267 56.287 -0.005 0.000 0.937 21 K CB -0.145 32.356 32.500 0.002 0.000 0.718 21 K HN 0.186 nan 8.250 nan 0.000 0.438 22 R N 0.932 121.424 120.500 -0.014 0.000 2.103 22 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 22 R C 2.467 178.758 176.300 -0.015 0.000 1.142 22 R CA 1.623 57.716 56.100 -0.012 0.000 0.960 22 R CB -0.313 29.978 30.300 -0.014 0.000 0.858 22 R HN 0.189 nan 8.270 nan 0.000 0.439 23 R N 0.833 121.318 120.500 -0.025 0.000 2.097 23 R HA -0.203 4.137 4.340 -0.000 0.000 0.236 23 R C 2.166 178.457 176.300 -0.014 0.000 1.135 23 R CA 1.815 57.900 56.100 -0.025 0.000 0.934 23 R CB -0.512 29.765 30.300 -0.037 0.000 0.846 23 R HN 0.166 nan 8.270 nan 0.000 0.431 24 L N 1.480 122.696 121.223 -0.011 0.000 2.042 24 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 24 L C 2.319 179.186 176.870 -0.005 0.000 1.076 24 L CA 1.799 56.635 54.840 -0.006 0.000 0.749 24 L CB -0.831 41.227 42.059 -0.002 0.000 0.893 24 L HN 0.213 nan 8.230 nan 0.000 0.432 25 R N -0.616 119.882 120.500 -0.005 0.000 2.105 25 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 25 R C 2.034 178.332 176.300 -0.004 0.000 1.135 25 R CA 1.495 57.592 56.100 -0.004 0.000 0.967 25 R CB -0.161 30.137 30.300 -0.003 0.000 0.861 25 R HN 0.544 nan 8.270 nan 0.000 0.442 26 N N 0.634 119.332 118.700 -0.004 0.000 2.083 26 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 26 N C 1.574 177.082 175.510 -0.004 0.000 1.047 26 N CA 1.090 54.138 53.050 -0.003 0.000 0.845 26 N CB -0.413 38.073 38.487 -0.002 0.000 1.025 26 N HN 0.169 nan 8.380 nan 0.000 0.428 27 K N 1.032 121.430 120.400 -0.004 0.000 2.163 27 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 27 K C 1.759 178.357 176.600 -0.003 0.000 1.048 27 K CA 1.826 58.111 56.287 -0.004 0.000 0.928 27 K CB -0.129 32.368 32.500 -0.004 0.000 0.716 27 K HN 0.168 nan 8.250 nan 0.000 0.459 28 A N 0.664 123.482 122.820 -0.003 0.000 1.930 28 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 28 A C 1.891 179.472 177.584 -0.004 0.000 1.176 28 A CA 1.393 53.428 52.037 -0.003 0.000 0.632 28 A CB -0.236 18.763 19.000 -0.003 0.000 0.819 28 A HN 0.345 nan 8.150 nan 0.000 0.445 29 K N -0.152 120.245 120.400 -0.005 0.000 2.057 29 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 29 K C 2.054 178.650 176.600 -0.006 0.000 1.050 29 K CA 1.444 57.727 56.287 -0.007 0.000 0.935 29 K CB -0.104 32.391 32.500 -0.009 0.000 0.715 29 K HN 0.361 nan 8.250 nan 0.000 0.439 30 K N 0.235 120.632 120.400 -0.005 0.000 2.062 30 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 30 K C 2.240 178.839 176.600 -0.003 0.000 1.051 30 K CA 1.108 57.392 56.287 -0.004 0.000 0.941 30 K CB 0.015 32.514 32.500 -0.002 0.000 0.719 30 K HN -0.034 nan 8.250 nan 0.000 0.440 31 S N 0.914 116.612 115.700 -0.003 0.000 2.387 31 S HA -0.222 4.248 4.470 -0.000 0.000 0.230 31 S C 2.010 176.609 174.600 -0.003 0.000 1.035 31 S CA 1.477 59.676 58.200 -0.002 0.000 1.014 31 S CB -0.227 62.972 63.200 -0.002 0.000 0.836 31 S HN 0.451 nan 8.310 nan 0.000 0.466 32 A N 1.210 124.028 122.820 -0.004 0.000 1.872 32 A HA 0.021 4.341 4.320 -0.000 0.000 0.214 32 A C 2.056 179.637 177.584 -0.004 0.000 1.187 32 A CA 1.020 53.054 52.037 -0.004 0.000 0.614 32 A CB -0.655 18.342 19.000 -0.005 0.000 0.826 32 A HN 0.469 nan 8.150 nan 0.000 0.442 33 I N -0.188 120.378 120.570 -0.005 0.000 2.151 33 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 33 I C 2.522 178.637 176.117 -0.004 0.000 1.080 33 I CA 1.923 63.220 61.300 -0.005 0.000 1.339 33 I CB -0.343 37.654 38.000 -0.006 0.000 1.039 33 I HN 0.337 nan 8.210 nan 0.000 0.409 34 K N 0.200 120.599 120.400 -0.003 0.000 1.991 34 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 34 K C 2.078 178.677 176.600 -0.002 0.000 1.049 34 K CA 2.152 58.438 56.287 -0.002 0.000 0.932 34 K CB -0.588 31.911 32.500 -0.001 0.000 0.717 34 K HN 0.285 nan 8.250 nan 0.000 0.441 35 T N 2.225 116.778 114.554 -0.002 0.000 2.699 35 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 35 T C 1.853 176.552 174.700 -0.002 0.000 1.036 35 T CA 1.256 63.355 62.100 -0.002 0.000 1.147 35 T CB -0.225 68.642 68.868 -0.002 0.000 0.862 35 T HN 0.124 nan 8.240 nan 0.000 0.446 36 L N 0.548 121.770 121.223 -0.003 0.000 2.072 36 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 36 L C 2.898 179.766 176.870 -0.003 0.000 1.079 36 L CA 0.934 55.772 54.840 -0.003 0.000 0.752 36 L CB -0.624 41.433 42.059 -0.004 0.000 0.906 36 L HN 0.261 nan 8.230 nan 0.000 0.436 37 S N 0.178 115.877 115.700 -0.003 0.000 2.353 37 S HA -0.219 4.251 4.470 -0.000 0.000 0.222 37 S C 1.894 176.493 174.600 -0.002 0.000 1.035 37 S CA 1.487 59.686 58.200 -0.002 0.000 1.025 37 S CB -0.142 63.057 63.200 -0.002 0.000 0.902 37 S HN 0.377 nan 8.310 nan 0.000 0.440 38 K N 1.261 121.660 120.400 -0.002 0.000 1.991 38 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 38 K C 2.259 178.858 176.600 -0.001 0.000 1.049 38 K CA 1.291 57.577 56.287 -0.001 0.000 0.932 38 K CB -0.279 32.221 32.500 -0.001 0.000 0.717 38 K HN 0.200 nan 8.250 nan 0.000 0.441 39 K N 0.790 121.189 120.400 -0.002 0.000 2.107 39 K HA -0.269 4.051 4.320 -0.000 0.000 0.211 39 K C 2.136 178.735 176.600 -0.002 0.000 1.049 39 K CA 1.721 58.007 56.287 -0.002 0.000 0.927 39 K CB -0.184 32.315 32.500 -0.002 0.000 0.714 39 K HN 0.236 nan 8.250 nan 0.000 0.452 40 A N 0.296 123.115 122.820 -0.002 0.000 1.855 40 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 40 A C 2.239 179.822 177.584 -0.001 0.000 1.191 40 A CA 1.670 53.706 52.037 -0.002 0.000 0.613 40 A CB -0.638 18.360 19.000 -0.002 0.000 0.829 40 A HN 0.171 nan 8.150 nan 0.000 0.442 41 V N 0.079 119.992 119.914 -0.001 0.000 2.392 41 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 41 V C 2.769 178.862 176.094 -0.001 0.000 1.059 41 V CA 2.150 64.449 62.300 -0.001 0.000 1.051 41 V CB -0.776 31.046 31.823 -0.001 0.000 0.658 41 V HN 0.558 nan 8.190 nan 0.000 0.455 42 Q N -0.184 119.616 119.800 -0.001 0.000 2.046 42 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 42 Q C 2.265 178.265 176.000 -0.001 0.000 0.975 42 Q CA 1.695 57.497 55.803 -0.001 0.000 0.836 42 Q CB -0.362 28.375 28.738 -0.001 0.000 0.896 42 Q HN 0.601 nan 8.270 nan 0.000 0.428 43 L N -0.122 121.100 121.223 -0.001 0.000 2.079 43 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 43 L C 2.438 179.308 176.870 -0.001 0.000 1.081 43 L CA 1.209 56.048 54.840 -0.001 0.000 0.752 43 L CB -0.671 41.387 42.059 -0.001 0.000 0.896 43 L HN 0.137 nan 8.230 nan 0.000 0.433 44 A N -0.768 122.052 122.820 -0.001 0.000 1.873 44 A HA -0.235 4.085 4.320 -0.000 0.000 0.215 44 A C 2.221 179.805 177.584 -0.001 0.000 1.186 44 A CA 1.237 53.273 52.037 -0.001 0.000 0.616 44 A CB -0.593 18.407 19.000 -0.001 0.000 0.823 44 A HN 0.402 nan 8.150 nan 0.000 0.442 45 Q N 0.140 119.940 119.800 -0.001 0.000 2.515 45 Q HA -0.160 4.180 4.340 -0.000 0.000 0.215 45 Q C 0.389 176.388 176.000 -0.001 0.000 0.983 45 Q CA 1.440 57.243 55.803 -0.001 0.000 0.905 45 Q CB -0.116 28.622 28.738 -0.000 0.000 0.961 45 Q HN 0.801 nan 8.270 nan 0.000 0.503 46 E N -1.975 118.224 120.200 -0.001 0.000 2.624 46 E HA 0.202 4.552 4.350 -0.000 0.000 0.210 46 E C 0.635 177.235 176.600 -0.001 0.000 0.997 46 E CA 0.255 56.655 56.400 -0.001 0.000 0.999 46 E CB 0.714 30.414 29.700 -0.001 0.000 1.040 46 E HN 0.458 nan 8.360 nan 0.000 0.469 47 G N 2.370 111.169 108.800 -0.001 0.000 2.220 47 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.269 47 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.269 47 G C 0.458 175.358 174.900 -0.001 0.000 0.977 47 G CA 0.382 45.482 45.100 -0.001 0.000 0.634 47 G HN 0.230 nan 8.290 nan 0.000 0.539 48 K N 1.170 121.570 120.400 -0.001 0.000 2.408 48 K HA 0.516 4.836 4.320 -0.000 0.000 0.231 48 K C 1.922 178.522 176.600 -0.001 0.000 1.261 48 K CA 0.166 56.452 56.287 -0.001 0.000 1.193 48 K CB 0.105 32.604 32.500 -0.001 0.000 1.431 48 K HN 0.445 nan 8.250 nan 0.000 0.243 49 A N 1.667 124.487 122.820 -0.001 0.000 1.883 49 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 49 A C 2.163 179.746 177.584 -0.001 0.000 1.186 49 A CA 1.792 53.828 52.037 -0.001 0.000 0.624 49 A CB -0.279 18.721 19.000 -0.001 0.000 0.822 49 A HN 0.639 nan 8.150 nan 0.000 0.444 50 E N 0.904 121.103 120.200 -0.001 0.000 2.095 50 E HA -0.289 4.061 4.350 -0.000 0.000 0.212 50 E C 1.905 178.504 176.600 -0.001 0.000 1.044 50 E CA 2.555 58.955 56.400 -0.001 0.000 0.857 50 E CB -0.371 29.328 29.700 -0.001 0.000 0.764 50 E HN 0.832 nan 8.360 nan 0.000 0.462 51 E N -0.859 119.340 120.200 -0.001 0.000 2.340 51 E HA 0.146 4.496 4.350 -0.000 0.000 0.194 51 E C 2.068 178.667 176.600 -0.002 0.000 0.996 51 E CA 0.503 56.902 56.400 -0.002 0.000 0.869 51 E CB -0.150 29.549 29.700 -0.001 0.000 0.835 51 E HN 0.281 nan 8.360 nan 0.000 0.493 52 A N 1.511 124.330 122.820 -0.001 0.000 1.940 52 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 52 A C 2.112 179.695 177.584 -0.002 0.000 1.176 52 A CA 1.268 53.304 52.037 -0.002 0.000 0.631 52 A CB -0.425 18.575 19.000 -0.001 0.000 0.814 52 A HN 0.212 nan 8.150 nan 0.000 0.446 53 L N -0.485 120.737 121.223 -0.002 0.000 2.068 53 L HA -0.031 4.309 4.340 -0.000 0.000 0.204 53 L C 2.350 179.218 176.870 -0.002 0.000 1.076 53 L CA 1.888 56.726 54.840 -0.002 0.000 0.753 53 L CB -0.592 41.466 42.059 -0.002 0.000 0.910 53 L HN 0.380 nan 8.230 nan 0.000 0.439 54 K N 0.591 120.990 120.400 -0.002 0.000 2.032 54 K HA -0.257 4.063 4.320 -0.000 0.000 0.218 54 K C 2.094 178.692 176.600 -0.003 0.000 1.054 54 K CA 2.150 58.435 56.287 -0.003 0.000 0.941 54 K CB -0.371 32.128 32.500 -0.002 0.000 0.720 54 K HN 0.259 nan 8.250 nan 0.000 0.449 55 I N 0.750 121.318 120.570 -0.003 0.000 2.315 55 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 55 I C 2.713 178.828 176.117 -0.003 0.000 1.117 55 I CA 0.811 62.110 61.300 -0.003 0.000 1.404 55 I CB -0.234 37.765 38.000 -0.003 0.000 1.071 55 I HN 0.394 nan 8.210 nan 0.000 0.419 56 M N 0.882 120.480 119.600 -0.003 0.000 2.106 56 M HA -0.281 4.199 4.480 -0.000 0.000 0.259 56 M C 2.437 178.735 176.300 -0.004 0.000 1.068 56 M CA 2.061 57.359 55.300 -0.003 0.000 1.100 56 M CB -0.245 32.353 32.600 -0.003 0.000 1.351 56 M HN 0.110 nan 8.290 nan 0.000 0.404 57 R N 0.276 120.773 120.500 -0.004 0.000 2.081 57 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 57 R C 2.090 178.387 176.300 -0.006 0.000 1.131 57 R CA 1.576 57.674 56.100 -0.005 0.000 0.960 57 R CB -0.421 29.876 30.300 -0.004 0.000 0.856 57 R HN 0.421 nan 8.270 nan 0.000 0.436 58 K N 0.311 120.708 120.400 -0.006 0.000 2.032 58 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 58 K C 2.230 178.826 176.600 -0.007 0.000 1.048 58 K CA 1.561 57.844 56.287 -0.006 0.000 0.927 58 K CB -0.338 32.159 32.500 -0.006 0.000 0.712 58 K HN 0.205 nan 8.250 nan 0.000 0.441 59 A N 1.735 124.552 122.820 -0.006 0.000 1.892 59 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 59 A C 2.159 179.738 177.584 -0.008 0.000 1.188 59 A CA 2.049 54.082 52.037 -0.007 0.000 0.631 59 A CB -0.659 18.338 19.000 -0.005 0.000 0.822 59 A HN 0.485 nan 8.150 nan 0.000 0.447 60 E N -0.336 119.860 120.200 -0.007 0.000 2.038 60 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 60 E C 2.242 178.836 176.600 -0.012 0.000 1.000 60 E CA 1.695 58.090 56.400 -0.008 0.000 0.803 60 E CB -0.266 29.430 29.700 -0.007 0.000 0.750 60 E HN 0.589 nan 8.360 nan 0.000 0.448 61 S N 0.028 115.721 115.700 -0.011 0.000 2.359 61 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 61 S C 2.104 176.694 174.600 -0.017 0.000 1.035 61 S CA 1.283 59.474 58.200 -0.014 0.000 1.018 61 S CB -0.395 62.798 63.200 -0.012 0.000 0.876 61 S HN 0.375 nan 8.310 nan 0.000 0.448 62 L N 0.798 122.012 121.223 -0.015 0.000 2.046 62 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 62 L C 2.528 179.386 176.870 -0.021 0.000 1.077 62 L CA 1.484 56.314 54.840 -0.017 0.000 0.747 62 L CB -0.656 41.395 42.059 -0.013 0.000 0.896 62 L HN 0.405 nan 8.230 nan 0.000 0.432 63 I N -0.189 120.371 120.570 -0.018 0.000 2.142 63 I HA -0.324 3.846 4.170 -0.000 0.000 0.240 63 I C 2.208 178.307 176.117 -0.030 0.000 1.078 63 I CA 1.424 62.713 61.300 -0.019 0.000 1.343 63 I CB -0.496 37.496 38.000 -0.013 0.000 1.046 63 I HN 0.282 nan 8.210 nan 0.000 0.405 64 D N 0.995 121.377 120.400 -0.030 0.000 2.149 64 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 64 D C 2.183 178.446 176.300 -0.061 0.000 0.990 64 D CA 1.274 55.249 54.000 -0.041 0.000 0.839 64 D CB -0.090 40.691 40.800 -0.031 0.000 0.948 64 D HN 0.321 nan 8.370 nan 0.000 0.460 65 K N 0.433 120.803 120.400 -0.050 0.000 2.057 65 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 65 K C 2.130 178.686 176.600 -0.074 0.000 1.050 65 K CA 0.986 57.239 56.287 -0.057 0.000 0.935 65 K CB -0.058 32.419 32.500 -0.038 0.000 0.715 65 K HN -0.008 nan 8.250 nan 0.000 0.439 66 A N 1.284 124.068 122.820 -0.059 0.000 1.978 66 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 66 A C 2.201 179.726 177.584 -0.099 0.000 1.170 66 A CA 1.922 53.924 52.037 -0.057 0.000 0.636 66 A CB -0.547 18.433 19.000 -0.033 0.000 0.810 66 A HN 0.354 nan 8.150 nan 0.000 0.448 67 A N -0.844 121.895 122.820 -0.136 0.000 2.208 67 A HA 0.066 4.386 4.320 -0.000 0.000 0.209 67 A C 1.926 179.167 177.584 -0.572 0.000 1.161 67 A CA 1.015 52.901 52.037 -0.253 0.000 0.782 67 A CB -0.251 18.664 19.000 -0.141 0.000 0.816 67 A HN 0.520 nan 8.150 nan 0.000 0.477 68 K N -0.119 120.073 120.400 -0.346 0.000 2.057 68 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 68 K C 1.321 177.702 176.600 -0.365 0.000 1.049 68 K CA 1.098 57.197 56.287 -0.313 0.000 0.931 68 K CB -0.118 32.299 32.500 -0.139 0.000 0.714 68 K HN 0.472 nan 8.250 nan 0.000 0.440 69 G N -0.806 107.851 108.800 -0.238 0.000 2.971 69 G HA2 0.117 4.077 3.960 -0.000 0.000 0.235 69 G HA3 0.117 4.077 3.960 -0.000 0.000 0.235 69 G C 0.463 175.440 174.900 0.128 0.000 1.351 69 G CA -0.483 44.600 45.100 -0.029 0.000 1.039 69 G HN -0.027 nan 8.290 nan 0.000 0.563 70 S N -0.487 115.314 115.700 0.169 0.000 2.442 70 S HA -0.096 4.374 4.470 -0.000 0.000 0.236 70 S C 2.491 177.150 174.600 0.098 0.000 1.007 70 S CA 1.586 59.884 58.200 0.163 0.000 0.965 70 S CB -0.374 62.874 63.200 0.080 0.000 0.773 70 S HN 0.622 nan 8.310 nan 0.000 0.504 71 T N 2.638 117.220 114.554 0.048 0.000 2.505 71 T HA -0.150 4.200 4.350 -0.000 0.000 0.259 71 T C 1.583 176.304 174.700 0.035 0.000 1.158 71 T CA 1.519 63.634 62.100 0.024 0.000 1.190 71 T CB -0.345 68.523 68.868 -0.000 0.000 0.864 71 T HN 0.276 nan 8.240 nan 0.000 0.413 72 L N -2.298 118.946 121.223 0.034 0.000 2.488 72 L HA 0.258 4.598 4.340 -0.000 0.000 0.186 72 L C 0.709 177.648 176.870 0.114 0.000 1.124 72 L CA -0.047 54.821 54.840 0.045 0.000 0.838 72 L CB -0.168 41.900 42.059 0.016 0.000 1.107 72 L HN 0.443 nan 8.230 nan 0.000 0.494 73 H N 1.904 120.971 119.070 -0.004 0.000 3.988 73 H HA -0.204 4.352 4.556 0.000 0.000 0.248 73 H C -0.114 175.212 175.328 -0.003 0.000 0.591 73 H CA 1.059 57.105 56.048 -0.004 0.000 0.715 73 H CB 0.169 29.929 29.762 -0.004 0.000 1.148 73 H HN 0.342 nan 8.280 nan 0.000 0.302 74 K N -0.113 120.456 120.400 0.282 0.000 3.451 74 K HA -0.213 4.107 4.320 -0.000 0.000 0.637 74 K C 0.905 177.549 176.600 0.072 0.000 1.914 74 K CA 0.839 57.206 56.287 0.133 0.000 1.014 74 K CB -1.362 31.181 32.500 0.072 0.000 1.767 74 K HN 0.578 nan 8.250 nan 0.000 0.438 75 N N 0.758 119.485 118.700 0.045 0.000 2.463 75 N HA 0.111 4.851 4.740 -0.000 0.000 0.181 75 N C 1.398 176.922 175.510 0.024 0.000 1.078 75 N CA 1.058 54.125 53.050 0.027 0.000 0.902 75 N CB -0.155 38.343 38.487 0.019 0.000 0.970 75 N HN 0.528 nan 8.380 nan 0.000 0.451 76 A N 1.120 123.959 122.820 0.031 0.000 1.883 76 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 76 A C 2.333 179.927 177.584 0.017 0.000 1.186 76 A CA 1.924 53.976 52.037 0.024 0.000 0.624 76 A CB -1.042 17.978 19.000 0.032 0.000 0.822 76 A HN 0.318 nan 8.150 nan 0.000 0.444 77 A N -0.149 122.683 122.820 0.019 0.000 1.845 77 A HA 0.140 4.460 4.320 -0.000 0.000 0.215 77 A C 2.583 180.170 177.584 0.006 0.000 1.195 77 A CA 2.468 54.509 52.037 0.007 0.000 0.616 77 A CB -1.346 17.654 19.000 -0.001 0.000 0.832 77 A HN 1.241 nan 8.150 nan 0.000 0.443 78 A N -0.374 122.451 122.820 0.009 0.000 1.896 78 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 78 A C 2.264 179.852 177.584 0.006 0.000 1.206 78 A CA 2.334 54.375 52.037 0.007 0.000 0.647 78 A CB -0.670 18.336 19.000 0.010 0.000 0.828 78 A HN 0.568 nan 8.150 nan 0.000 0.455 79 R N -0.693 119.811 120.500 0.007 0.000 2.096 79 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 79 R C 2.572 178.874 176.300 0.004 0.000 1.139 79 R CA 1.960 58.064 56.100 0.006 0.000 0.952 79 R CB -0.242 30.062 30.300 0.007 0.000 0.854 79 R HN 0.623 nan 8.270 nan 0.000 0.436 80 R N 0.203 120.705 120.500 0.003 0.000 2.066 80 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 80 R C 2.331 178.631 176.300 0.000 0.000 1.131 80 R CA 1.445 57.546 56.100 0.001 0.000 0.955 80 R CB -0.269 30.031 30.300 0.001 0.000 0.851 80 R HN 0.228 nan 8.270 nan 0.000 0.432 81 K N 0.516 120.916 120.400 -0.000 0.000 2.063 81 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 81 K C 2.370 178.970 176.600 -0.000 0.000 1.048 81 K CA 1.516 57.802 56.287 -0.001 0.000 0.928 81 K CB -0.252 32.247 32.500 -0.002 0.000 0.713 81 K HN 0.040 nan 8.250 nan 0.000 0.442 82 S N 1.096 116.797 115.700 0.001 0.000 2.363 82 S HA -0.170 4.300 4.470 -0.000 0.000 0.218 82 S C 1.909 176.509 174.600 0.001 0.000 1.035 82 S CA 1.281 59.482 58.200 0.001 0.000 1.043 82 S CB -0.125 63.077 63.200 0.002 0.000 0.986 82 S HN 0.240 nan 8.310 nan 0.000 0.423 83 R N 0.493 120.993 120.500 0.001 0.000 2.185 83 R HA -0.081 4.259 4.340 -0.000 0.000 0.247 83 R C 2.340 178.641 176.300 0.000 0.000 1.159 83 R CA 1.295 57.395 56.100 0.001 0.000 0.988 83 R CB -0.553 29.748 30.300 0.001 0.000 0.871 83 R HN 0.451 nan 8.270 nan 0.000 0.458 84 L N 0.380 121.603 121.223 -0.000 0.000 2.022 84 L HA -0.112 4.228 4.340 -0.000 0.000 0.204 84 L C 2.340 179.209 176.870 -0.001 0.000 1.076 84 L CA 1.318 56.157 54.840 -0.001 0.000 0.749 84 L CB -0.127 41.931 42.059 -0.002 0.000 0.903 84 L HN 0.200 nan 8.230 nan 0.000 0.439 85 M N -0.841 118.758 119.600 -0.001 0.000 2.267 85 M HA -0.258 4.222 4.480 -0.000 0.000 0.263 85 M C 2.255 178.555 176.300 -0.001 0.000 1.063 85 M CA 1.464 56.763 55.300 -0.001 0.000 1.090 85 M CB -0.536 32.063 32.600 -0.001 0.000 1.392 85 M HN 0.246 nan 8.290 nan 0.000 0.422 86 R N 1.283 121.782 120.500 -0.000 0.000 2.064 86 R HA -0.131 4.209 4.340 -0.000 0.000 0.228 86 R C 2.090 178.390 176.300 -0.000 0.000 1.144 86 R CA 1.723 57.823 56.100 -0.000 0.000 0.932 86 R CB -0.050 30.250 30.300 0.000 0.000 0.833 86 R HN 0.236 nan 8.270 nan 0.000 0.429 87 K N -0.089 120.311 120.400 -0.000 0.000 2.044 87 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 87 K C 2.096 178.696 176.600 -0.000 0.000 1.049 87 K CA 1.861 58.148 56.287 -0.000 0.000 0.927 87 K CB -0.295 32.205 32.500 -0.000 0.000 0.713 87 K HN 0.057 nan 8.250 nan 0.000 0.443 88 V N 1.372 121.286 119.914 -0.001 0.000 2.220 88 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 88 V C 2.468 178.561 176.094 -0.001 0.000 1.049 88 V CA 1.926 64.225 62.300 -0.001 0.000 1.003 88 V CB -0.528 31.294 31.823 -0.001 0.000 0.634 88 V HN 0.345 nan 8.190 nan 0.000 0.444 89 R N -0.593 119.907 120.500 -0.001 0.000 2.119 89 R HA -0.274 4.066 4.340 -0.000 0.000 0.246 89 R C 2.379 178.679 176.300 -0.000 0.000 1.146 89 R CA 2.283 58.383 56.100 -0.001 0.000 0.962 89 R CB -0.189 30.110 30.300 -0.001 0.000 0.863 89 R HN 0.629 nan 8.270 nan 0.000 0.442 90 Q N 0.075 119.875 119.800 -0.000 0.000 1.990 90 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 90 Q C 2.268 178.267 176.000 -0.000 0.000 0.980 90 Q CA 1.624 57.427 55.803 -0.000 0.000 0.832 90 Q CB -0.113 28.625 28.738 -0.000 0.000 0.897 90 Q HN 0.343 nan 8.270 nan 0.000 0.427 91 L N 0.433 121.656 121.223 -0.000 0.000 2.129 91 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 91 L C 2.242 179.112 176.870 -0.000 0.000 1.087 91 L CA 0.893 55.733 54.840 -0.000 0.000 0.757 91 L CB -0.423 41.635 42.059 -0.000 0.000 0.896 91 L HN 0.294 nan 8.230 nan 0.000 0.434 92 L N -0.493 120.730 121.223 -0.001 0.000 2.023 92 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 92 L C 1.223 178.092 176.870 -0.000 0.000 1.073 92 L CA 0.868 55.708 54.840 -0.001 0.000 0.745 92 L CB -0.221 41.838 42.059 -0.001 0.000 0.900 92 L HN 0.197 nan 8.230 nan 0.000 0.435 93 E N 0.666 120.865 120.200 -0.000 0.000 2.778 93 E HA 0.160 4.510 4.350 -0.000 0.000 0.318 93 E C 0.036 176.636 176.600 -0.000 0.000 1.309 93 E CA 0.151 56.551 56.400 -0.000 0.000 1.419 93 E CB -0.050 29.649 29.700 -0.000 0.000 1.150 93 E HN 0.373 nan 8.360 nan 0.000 0.492 94 A N 0.834 123.654 122.820 -0.000 0.000 3.124 94 A HA 0.535 4.855 4.320 -0.000 0.000 0.204 94 A C 0.420 178.004 177.584 -0.000 0.000 1.231 94 A CA 0.134 52.171 52.037 -0.000 0.000 1.295 94 A CB -0.085 18.915 19.000 -0.000 0.000 1.221 94 A HN 0.385 nan 8.150 nan 0.000 0.744 95 A N -1.160 121.660 122.820 -0.000 0.000 3.466 95 A HA 0.535 4.855 4.320 -0.000 0.000 0.210 95 A C 1.834 179.418 177.584 -0.000 0.000 1.470 95 A CA 1.580 53.617 52.037 -0.000 0.000 1.225 95 A CB -1.256 17.744 19.000 -0.000 0.000 0.828 95 A HN 2.662 nan 8.150 nan 0.000 0.401 96 G N -0.697 108.103 108.800 -0.000 0.000 2.660 96 G HA2 0.471 4.431 3.960 -0.000 0.000 0.215 96 G HA3 0.471 4.431 3.960 -0.000 0.000 0.215 96 G C 0.493 175.393 174.900 -0.001 0.000 1.345 96 G CA 1.627 46.727 45.100 -0.000 0.000 0.877 96 G HN 2.761 nan 8.290 nan 0.000 0.549 97 A N -1.417 121.403 122.820 -0.001 0.000 2.238 97 A HA 0.152 4.472 4.320 -0.000 0.000 0.273 97 A C -1.062 176.521 177.584 -0.001 0.000 1.399 97 A CA 1.318 53.355 52.037 -0.001 0.000 0.723 97 A CB -1.191 17.808 19.000 -0.001 0.000 1.170 97 A HN 1.829 nan 8.150 nan 0.000 0.336 98 P HA 0.288 nan 4.420 nan 0.000 0.230 98 P C 1.329 178.629 177.300 -0.001 0.000 1.791 98 P CA -0.251 62.849 63.100 -0.001 0.000 1.020 98 P CB -0.100 31.600 31.700 -0.001 0.000 1.977 99 L N 1.687 122.909 121.223 -0.001 0.000 1.981 99 L HA -0.242 4.098 4.340 -0.000 0.000 0.243 99 L C 2.295 179.164 176.870 -0.001 0.000 1.088 99 L CA 1.059 55.898 54.840 -0.001 0.000 0.849 99 L CB -1.403 40.656 42.059 -0.001 0.000 0.914 99 L HN 0.105 nan 8.230 nan 0.000 0.429 100 I N 1.246 121.815 120.570 -0.001 0.000 2.561 100 I HA -0.222 3.948 4.170 -0.000 0.000 0.263 100 I C 1.438 177.555 176.117 -0.001 0.000 1.171 100 I CA 1.176 62.475 61.300 -0.001 0.000 1.430 100 I CB -1.219 36.780 38.000 -0.002 0.000 1.105 100 I HN 0.604 nan 8.210 nan 0.000 0.453 101 G N 0.028 108.827 108.800 -0.001 0.000 2.450 101 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.302 101 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.302 101 G C 1.044 175.943 174.900 -0.002 0.000 0.957 101 G CA 0.534 45.633 45.100 -0.001 0.000 1.005 101 G HN 0.829 nan 8.290 nan 0.000 0.514 102 G N 0.544 109.342 108.800 -0.002 0.000 2.942 102 G HA2 0.157 4.117 3.960 -0.000 0.000 0.199 102 G HA3 0.157 4.117 3.960 -0.000 0.000 0.199 102 G C 1.772 176.671 174.900 -0.002 0.000 1.440 102 G CA 1.350 46.449 45.100 -0.002 0.000 0.815 102 G HN 1.264 nan 8.290 nan 0.000 0.675 103 G N -0.042 108.756 108.800 -0.002 0.000 2.408 103 G HA2 0.156 4.116 3.960 -0.000 0.000 0.215 103 G HA3 0.156 4.116 3.960 -0.000 0.000 0.215 103 G C 0.881 175.780 174.900 -0.002 0.000 1.156 103 G CA -0.127 44.972 45.100 -0.002 0.000 0.793 103 G HN 0.388 nan 8.290 nan 0.000 0.535 104 L N 2.218 123.440 121.223 -0.002 0.000 2.490 104 L HA 0.262 4.602 4.340 -0.000 0.000 0.274 104 L C 0.700 177.570 176.870 -0.001 0.000 1.201 104 L CA -0.348 54.491 54.840 -0.001 0.000 0.869 104 L CB 0.877 42.935 42.059 -0.001 0.000 1.123 104 L HN 0.213 nan 8.230 nan 0.000 0.484 105 S N 2.746 118.445 115.700 -0.001 0.000 2.525 105 S HA 0.762 5.232 4.470 -0.000 0.000 0.290 105 S C 0.218 174.817 174.600 -0.001 0.000 1.152 105 S CA -0.181 58.019 58.200 -0.001 0.000 1.072 105 S CB 1.869 65.068 63.200 -0.001 0.000 1.027 105 S HN 1.152 nan 8.310 nan 0.000 0.500 106 A N 0.000 122.820 122.820 -0.001 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 -0.001 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