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 3e11_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXVYVDPDRF DELVAEALDG IPEEFARAXR NVAVFVEDEP DDPELLGLYV DATA SEQUENCE GIPLTERTTA YGGVLPDRII IYRNTICALC ETESEVIDEV RKTVVHEIAH DATA SEQUENCE HFGIDDERLH ELGY 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.919 174.900 0.032 0.000 0.946 0 G CA 0.000 45.116 45.100 0.027 0.000 0.502 3 Y N 5.634 125.959 120.300 0.040 0.000 2.313 3 Y HA 0.751 5.303 4.550 0.002 0.000 0.332 3 Y C -0.315 175.622 175.900 0.061 0.000 1.071 3 Y CA -0.159 57.965 58.100 0.041 0.000 1.169 3 Y CB 1.744 40.219 38.460 0.026 0.000 1.192 3 Y HN 0.495 nan 8.280 nan 0.000 0.487 4 V N 6.883 126.746 119.914 -0.085 0.000 2.482 4 V HA 0.177 4.298 4.120 0.003 0.000 0.295 4 V C -0.631 175.458 176.094 -0.009 0.000 1.026 4 V CA -1.215 61.138 62.300 0.088 0.000 0.856 4 V CB 1.423 33.362 31.823 0.194 0.000 1.001 4 V HN 0.852 nan 8.190 nan 0.000 0.424 5 D N 5.019 125.545 120.400 0.210 0.000 2.378 5 D HA 0.108 4.749 4.640 0.003 0.000 0.238 5 D C -2.000 174.367 176.300 0.112 0.000 1.180 5 D CA -1.225 52.892 54.000 0.194 0.000 0.895 5 D CB 1.617 42.549 40.800 0.220 0.000 1.192 5 D HN 0.178 nan 8.370 nan 0.000 0.438 6 P HA -0.160 nan 4.420 nan 0.000 0.215 6 P C 0.825 178.191 177.300 0.111 0.000 1.157 6 P CA 1.242 64.381 63.100 0.066 0.000 0.874 6 P CB 0.161 31.882 31.700 0.036 0.000 0.790 7 D N -1.283 119.169 120.400 0.086 0.000 2.117 7 D HA -0.163 4.478 4.640 0.003 0.000 0.197 7 D C 2.071 178.416 176.300 0.075 0.000 0.987 7 D CA 1.111 55.153 54.000 0.069 0.000 0.829 7 D CB -0.511 40.319 40.800 0.051 0.000 0.961 7 D HN -0.043 nan 8.370 nan 0.000 0.460 8 R N 0.009 120.564 120.500 0.093 0.000 2.092 8 R HA -0.069 4.273 4.340 0.003 0.000 0.231 8 R C 2.054 178.406 176.300 0.086 0.000 1.119 8 R CA 0.842 56.989 56.100 0.079 0.000 0.970 8 R CB -1.115 29.240 30.300 0.092 0.000 0.864 8 R HN 0.183 nan 8.270 nan 0.000 0.440 9 F N 1.199 121.142 119.950 -0.012 0.000 2.134 9 F HA -0.191 4.337 4.527 0.001 0.000 0.299 9 F C 1.537 177.317 175.800 -0.033 0.000 1.097 9 F CA 2.029 60.012 58.000 -0.028 0.000 1.264 9 F CB -0.159 38.816 39.000 -0.042 0.000 1.001 9 F HN 0.099 nan 8.300 nan 0.000 0.479 10 D N 0.383 120.860 120.400 0.128 0.000 2.133 10 D HA -0.205 4.437 4.640 0.003 0.000 0.195 10 D C 2.087 178.347 176.300 -0.067 0.000 0.997 10 D CA 1.697 55.709 54.000 0.020 0.000 0.840 10 D CB -0.429 40.389 40.800 0.030 0.000 0.947 10 D HN 0.500 nan 8.370 nan 0.000 0.452 11 E N 0.202 120.369 120.200 -0.055 0.000 2.072 11 E HA -0.085 4.267 4.350 0.003 0.000 0.191 11 E C 2.415 178.945 176.600 -0.117 0.000 0.985 11 E CA 0.384 56.743 56.400 -0.069 0.000 0.801 11 E CB -0.071 29.607 29.700 -0.037 0.000 0.750 11 E HN 0.279 nan 8.360 nan 0.000 0.452 12 L N 0.665 121.780 121.223 -0.180 0.000 2.083 12 L HA -0.172 4.169 4.340 0.003 0.000 0.209 12 L C 2.491 179.182 176.870 -0.299 0.000 1.083 12 L CA 0.705 55.391 54.840 -0.256 0.000 0.752 12 L CB -0.537 41.303 42.059 -0.365 0.000 0.899 12 L HN 0.062 nan 8.230 nan 0.000 0.433 13 V N 0.354 120.053 119.914 -0.358 0.000 2.332 13 V HA -0.311 3.810 4.120 0.003 0.000 0.248 13 V C 2.823 178.823 176.094 -0.157 0.000 1.055 13 V CA 1.877 64.021 62.300 -0.261 0.000 1.038 13 V CB -0.970 30.730 31.823 -0.206 0.000 0.651 13 V HN 0.490 nan 8.190 nan 0.000 0.450 14 A N -0.468 122.274 122.820 -0.129 0.000 1.902 14 A HA -0.255 4.066 4.320 0.003 0.000 0.217 14 A C 2.203 179.740 177.584 -0.078 0.000 1.181 14 A CA 1.953 53.934 52.037 -0.093 0.000 0.623 14 A CB -0.486 18.468 19.000 -0.076 0.000 0.818 14 A HN 0.622 nan 8.150 nan 0.000 0.443 15 E N -0.407 119.743 120.200 -0.084 0.000 2.106 15 E HA -0.085 4.266 4.350 0.003 0.000 0.192 15 E C 2.328 178.893 176.600 -0.057 0.000 0.984 15 E CA 0.779 57.142 56.400 -0.063 0.000 0.806 15 E CB -0.263 29.399 29.700 -0.064 0.000 0.750 15 E HN 0.627 nan 8.360 nan 0.000 0.458 16 A N 1.055 123.826 122.820 -0.082 0.000 1.877 16 A HA -0.186 4.136 4.320 0.003 0.000 0.216 16 A C 2.065 179.624 177.584 -0.041 0.000 1.186 16 A CA 1.169 53.168 52.037 -0.063 0.000 0.620 16 A CB -0.418 18.523 19.000 -0.098 0.000 0.822 16 A HN 0.097 nan 8.150 nan 0.000 0.443 17 L N 0.276 121.466 121.223 -0.055 0.000 2.056 17 L HA -0.128 4.213 4.340 0.003 0.000 0.207 17 L C 1.805 178.665 176.870 -0.016 0.000 1.078 17 L CA 1.866 56.682 54.840 -0.040 0.000 0.749 17 L CB -1.092 40.935 42.059 -0.054 0.000 0.901 17 L HN 0.316 nan 8.230 nan 0.000 0.433 18 D N -0.478 119.910 120.400 -0.020 0.000 2.218 18 D HA -0.112 4.530 4.640 0.003 0.000 0.204 18 D C 2.024 178.331 176.300 0.013 0.000 0.976 18 D CA 1.396 55.392 54.000 -0.006 0.000 0.853 18 D CB -0.193 40.598 40.800 -0.014 0.000 0.939 18 D HN 0.393 nan 8.370 nan 0.000 0.481 19 G N -0.278 108.533 108.800 0.019 0.000 3.088 19 G HA2 0.125 4.087 3.960 0.003 0.000 0.217 19 G HA3 0.125 4.087 3.960 0.003 0.000 0.217 19 G C 0.658 175.609 174.900 0.085 0.000 1.159 19 G CA -0.370 44.758 45.100 0.046 0.000 0.760 19 G HN 0.177 nan 8.290 nan 0.000 0.550 20 I N 2.031 122.642 120.570 0.069 0.000 2.668 20 I HA 0.070 4.242 4.170 0.003 0.000 0.285 20 I C -1.773 174.443 176.117 0.165 0.000 1.168 20 I CA -1.383 59.975 61.300 0.096 0.000 1.424 20 I CB 0.992 39.020 38.000 0.047 0.000 1.377 20 I HN -0.031 nan 8.210 nan 0.000 0.560 21 P HA 0.005 nan 4.420 nan 0.000 0.267 21 P C 0.698 178.107 177.300 0.182 0.000 1.200 21 P CA -0.064 63.190 63.100 0.256 0.000 0.772 21 P CB 0.610 32.540 31.700 0.384 0.000 0.855 22 E N 1.103 121.350 120.200 0.078 0.000 2.209 22 E HA -0.204 4.148 4.350 0.003 0.000 0.196 22 E C 1.704 178.277 176.600 -0.045 0.000 0.993 22 E CA 1.454 57.868 56.400 0.023 0.000 0.819 22 E CB -0.680 29.023 29.700 0.004 0.000 0.745 22 E HN 0.691 nan 8.360 nan 0.000 0.477 23 E N -0.450 119.663 120.200 -0.145 0.000 2.338 23 E HA -0.148 4.204 4.350 0.003 0.000 0.197 23 E C 1.289 177.606 176.600 -0.471 0.000 1.007 23 E CA 0.988 57.182 56.400 -0.343 0.000 0.849 23 E CB -0.377 29.036 29.700 -0.479 0.000 0.774 23 E HN 0.558 nan 8.360 nan 0.000 0.506 24 F N 0.778 120.713 119.950 -0.025 0.000 2.695 24 F HA 0.416 4.945 4.527 0.003 0.000 0.303 24 F C 2.305 178.093 175.800 -0.020 0.000 1.091 24 F CA 0.090 58.069 58.000 -0.035 0.000 1.300 24 F CB 0.065 39.032 39.000 -0.055 0.000 1.071 24 F HN 0.056 nan 8.300 nan 0.000 0.578 25 A N 0.655 123.537 122.820 0.103 0.000 1.858 25 A HA -0.210 4.111 4.320 0.003 0.000 0.216 25 A C 2.307 179.922 177.584 0.052 0.000 1.190 25 A CA 1.846 53.928 52.037 0.074 0.000 0.617 25 A CB -0.509 18.514 19.000 0.039 0.000 0.827 25 A HN 0.244 nan 8.150 nan 0.000 0.443 26 R N 0.551 121.057 120.500 0.010 0.000 2.096 26 R HA 0.087 4.429 4.340 0.003 0.000 0.235 26 R C 1.248 177.547 176.300 -0.001 0.000 1.127 26 R CA 1.192 57.286 56.100 -0.009 0.000 0.968 26 R CB -1.123 29.145 30.300 -0.052 0.000 0.861 26 R HN 0.483 nan 8.270 nan 0.000 0.440 30 N N 1.583 120.325 118.700 0.069 0.000 2.727 30 N HA -0.154 4.588 4.740 0.003 0.000 0.249 30 N C -1.807 173.736 175.510 0.055 0.000 1.048 30 N CA 1.267 54.353 53.050 0.059 0.000 0.714 30 N CB -0.386 38.141 38.487 0.067 0.000 0.959 30 N HN 0.260 nan 8.380 nan 0.000 0.544 31 V N -0.004 119.937 119.914 0.045 0.000 2.495 31 V HA 0.867 4.989 4.120 0.003 0.000 0.298 31 V C 0.474 176.559 176.094 -0.016 0.000 1.031 31 V CA -0.439 61.866 62.300 0.008 0.000 0.871 31 V CB 1.607 33.453 31.823 0.038 0.000 0.988 31 V HN 0.405 nan 8.190 nan 0.000 0.432 32 A N 4.382 127.190 122.820 -0.020 0.000 2.337 32 A HA 0.871 5.193 4.320 0.003 0.000 0.329 32 A C -0.759 176.785 177.584 -0.066 0.000 1.146 32 A CA -0.577 51.424 52.037 -0.061 0.000 0.800 32 A CB 1.604 20.604 19.000 0.000 0.000 1.220 32 A HN 0.650 nan 8.150 nan 0.000 0.472 33 V N 2.286 122.082 119.914 -0.196 0.000 2.398 33 V HA 0.509 4.631 4.120 0.003 0.000 0.286 33 V C -0.939 174.981 176.094 -0.289 0.000 1.026 33 V CA -0.042 62.172 62.300 -0.144 0.000 0.868 33 V CB 0.565 32.315 31.823 -0.123 0.000 0.982 33 V HN 0.715 nan 8.190 nan 0.000 0.443 34 F N 2.982 122.873 119.950 -0.098 0.000 2.546 34 F HA 0.681 5.209 4.527 0.002 0.000 0.320 34 F C -0.007 175.734 175.800 -0.098 0.000 1.076 34 F CA -0.830 57.120 58.000 -0.083 0.000 0.928 34 F CB 2.224 41.168 39.000 -0.094 0.000 1.189 34 F HN 0.163 nan 8.300 nan 0.000 0.465 35 V N 2.258 122.248 119.914 0.126 0.000 2.483 35 V HA 0.440 4.561 4.120 0.003 0.000 0.295 35 V C -0.430 175.667 176.094 0.004 0.000 1.035 35 V CA -0.733 61.593 62.300 0.043 0.000 0.896 35 V CB 1.618 33.511 31.823 0.117 0.000 0.986 35 V HN 0.726 nan 8.190 nan 0.000 0.447 36 E N 1.514 121.670 120.200 -0.074 0.000 2.336 36 E HA 0.454 4.806 4.350 0.003 0.000 0.267 36 E C 0.681 177.292 176.600 0.018 0.000 0.906 36 E CA 0.125 56.528 56.400 0.005 0.000 0.781 36 E CB 2.075 31.831 29.700 0.094 0.000 1.261 36 E HN 0.723 nan 8.360 nan 0.000 0.436 37 D N 1.337 121.749 120.400 0.021 0.000 2.137 37 D HA -0.061 4.581 4.640 0.003 0.000 0.202 37 D C 0.543 176.862 176.300 0.032 0.000 0.970 37 D CA 1.186 55.164 54.000 -0.038 0.000 0.837 37 D CB 0.269 41.035 40.800 -0.058 0.000 0.981 37 D HN 0.242 nan 8.370 nan 0.000 0.475 38 E N -0.390 119.857 120.200 0.077 0.000 2.290 38 E HA 0.435 4.787 4.350 0.003 0.000 0.274 38 E C -2.778 173.721 176.600 -0.169 0.000 0.889 38 E CA -2.024 54.356 56.400 -0.034 0.000 0.760 38 E CB 2.998 32.665 29.700 -0.054 0.000 1.206 38 E HN 0.122 nan 8.360 nan 0.000 0.419 39 P HA 0.242 nan 4.420 nan 0.000 0.276 39 P C -0.287 176.801 177.300 -0.354 0.000 1.244 39 P CA -0.244 62.325 63.100 -0.886 0.000 0.801 39 P CB 0.980 31.913 31.700 -1.278 0.000 1.006 40 D N -0.773 119.491 120.400 -0.227 0.000 2.182 40 D HA -0.122 4.519 4.640 0.003 0.000 0.201 40 D C 0.454 176.679 176.300 -0.126 0.000 0.986 40 D CA 1.721 55.648 54.000 -0.122 0.000 0.847 40 D CB -0.279 40.483 40.800 -0.065 0.000 0.942 40 D HN 0.429 nan 8.370 nan 0.000 0.467 41 D N -0.496 119.807 120.400 -0.162 0.000 2.349 41 D HA 0.100 4.741 4.640 0.003 0.000 0.232 41 D C -1.812 174.397 176.300 -0.153 0.000 1.071 41 D CA -2.327 51.599 54.000 -0.122 0.000 0.832 41 D CB 1.903 42.653 40.800 -0.084 0.000 1.086 41 D HN -0.109 nan 8.370 nan 0.000 0.504 42 P HA -0.107 nan 4.420 nan 0.000 0.225 42 P C 0.916 178.165 177.300 -0.085 0.000 1.148 42 P CA 0.998 64.035 63.100 -0.106 0.000 0.779 42 P CB 0.158 31.817 31.700 -0.067 0.000 0.780 43 E N 0.345 120.506 120.200 -0.064 0.000 2.427 43 E HA 0.034 4.386 4.350 0.003 0.000 0.196 43 E C 1.214 177.803 176.600 -0.020 0.000 1.028 43 E CA 0.285 56.666 56.400 -0.031 0.000 0.864 43 E CB -0.739 28.952 29.700 -0.014 0.000 0.813 43 E HN 0.278 nan 8.360 nan 0.000 0.514 44 L N 0.409 121.598 121.223 -0.056 0.000 2.371 44 L HA 0.343 4.685 4.340 0.003 0.000 0.272 44 L C 1.326 178.256 176.870 0.100 0.000 1.124 44 L CA -0.250 54.597 54.840 0.013 0.000 0.816 44 L CB 1.393 43.437 42.059 -0.024 0.000 1.129 44 L HN 0.232 nan 8.230 nan 0.000 0.448 45 L N 1.942 123.275 121.223 0.183 0.000 2.463 45 L HA 0.340 4.682 4.340 0.003 0.000 0.219 45 L C 0.885 177.939 176.870 0.307 0.000 1.088 45 L CA 0.126 55.105 54.840 0.231 0.000 0.849 45 L CB 0.050 42.179 42.059 0.117 0.000 1.012 45 L HN 0.749 nan 8.230 nan 0.000 0.468 46 G N -0.014 108.962 108.800 0.294 0.000 2.660 46 G HA2 0.570 4.532 3.960 0.003 0.000 0.290 46 G HA3 0.570 4.532 3.960 0.003 0.000 0.290 46 G C -2.354 172.683 174.900 0.227 0.000 1.432 46 G CA -0.332 44.859 45.100 0.151 0.000 0.807 46 G HN -0.176 nan 8.290 nan 0.000 0.485 47 L N -0.266 121.029 121.223 0.120 0.000 2.526 47 L HA 0.658 4.999 4.340 0.003 0.000 0.263 47 L C -1.949 174.975 176.870 0.090 0.000 0.943 47 L CA -0.936 54.000 54.840 0.159 0.000 0.859 47 L CB 1.899 44.093 42.059 0.225 0.000 1.313 47 L HN 0.668 nan 8.230 nan 0.000 0.406 48 Y N 4.621 124.932 120.300 0.018 0.000 2.336 48 Y HA 0.664 5.216 4.550 0.002 0.000 0.335 48 Y C -0.718 175.162 175.900 -0.033 0.000 1.046 48 Y CA -0.142 57.937 58.100 -0.035 0.000 1.198 48 Y CB 1.289 39.717 38.460 -0.054 0.000 1.182 48 Y HN 0.398 nan 8.280 nan 0.000 0.502 49 V N 6.479 126.195 119.914 -0.329 0.000 2.326 49 V HA 0.443 4.565 4.120 0.003 0.000 0.281 49 V C 0.371 176.324 176.094 -0.234 0.000 1.015 49 V CA -0.719 61.482 62.300 -0.165 0.000 0.823 49 V CB 1.148 32.875 31.823 -0.161 0.000 1.009 49 V HN 1.010 nan 8.190 nan 0.000 0.436 50 G N 4.720 113.545 108.800 0.042 0.000 2.339 50 G HA2 0.551 4.512 3.960 0.003 0.000 0.287 50 G HA3 0.551 4.512 3.960 0.003 0.000 0.287 50 G C -0.318 174.599 174.900 0.029 0.000 1.163 50 G CA -0.410 44.750 45.100 0.100 0.000 0.872 50 G HN 0.832 nan 8.290 nan 0.000 0.464 51 I N 3.217 123.792 120.570 0.008 0.000 2.395 51 I HA 0.392 4.563 4.170 0.003 0.000 0.289 51 I C -1.963 174.168 176.117 0.023 0.000 1.023 51 I CA -2.230 59.070 61.300 -0.001 0.000 1.350 51 I CB 1.679 39.669 38.000 -0.017 0.000 1.409 51 I HN 0.216 nan 8.210 nan 0.000 0.507 52 P HA -0.023 nan 4.420 nan 0.000 0.268 52 P C 0.444 177.757 177.300 0.021 0.000 1.208 52 P CA -0.366 62.746 63.100 0.020 0.000 0.777 52 P CB 0.626 32.332 31.700 0.011 0.000 0.875 53 L N 2.623 123.861 121.223 0.024 0.000 2.079 53 L HA -0.162 4.179 4.340 0.003 0.000 0.210 53 L C 1.886 178.765 176.870 0.016 0.000 1.081 53 L CA 2.232 57.087 54.840 0.024 0.000 0.752 53 L CB -1.646 40.427 42.059 0.023 0.000 0.896 53 L HN 0.374 nan 8.230 nan 0.000 0.433 54 T N -0.819 113.741 114.554 0.010 0.000 2.849 54 T HA -0.190 4.162 4.350 0.003 0.000 0.270 54 T C 1.399 176.100 174.700 0.002 0.000 1.066 54 T CA 1.813 63.915 62.100 0.004 0.000 1.130 54 T CB -0.261 68.608 68.868 0.002 0.000 0.864 54 T HN 0.510 nan 8.240 nan 0.000 0.481 55 E N -0.296 119.906 120.200 0.004 0.000 2.498 55 E HA 0.188 4.539 4.350 0.003 0.000 0.203 55 E C 1.955 178.559 176.600 0.007 0.000 1.013 55 E CA -0.280 56.120 56.400 0.001 0.000 0.927 55 E CB 0.278 29.975 29.700 -0.006 0.000 1.012 55 E HN 0.092 nan 8.360 nan 0.000 0.482 56 R N 1.440 121.948 120.500 0.013 0.000 2.115 56 R HA -0.027 4.315 4.340 0.003 0.000 0.226 56 R C 0.737 177.052 176.300 0.024 0.000 1.100 56 R CA 1.352 57.465 56.100 0.021 0.000 0.980 56 R CB -0.217 30.100 30.300 0.028 0.000 0.875 56 R HN 0.129 nan 8.270 nan 0.000 0.445 57 T N -2.693 111.873 114.554 0.019 0.000 2.930 57 T HA 0.573 4.924 4.350 0.003 0.000 0.290 57 T C -0.020 174.690 174.700 0.018 0.000 1.052 57 T CA -0.397 61.716 62.100 0.022 0.000 1.017 57 T CB 1.841 70.720 68.868 0.018 0.000 1.137 57 T HN 0.205 nan 8.240 nan 0.000 0.511 58 T N -1.741 112.831 114.554 0.031 0.000 2.948 58 T HA 0.672 5.024 4.350 0.003 0.000 0.285 58 T C 1.749 176.430 174.700 -0.033 0.000 1.019 58 T CA -0.413 61.709 62.100 0.037 0.000 1.013 58 T CB 1.025 69.968 68.868 0.126 0.000 1.117 58 T HN 0.898 nan 8.240 nan 0.000 0.533 59 A N 0.109 122.839 122.820 -0.149 0.000 1.986 59 A HA -0.043 4.279 4.320 0.003 0.000 0.220 59 A C 1.380 178.697 177.584 -0.445 0.000 1.171 59 A CA 1.302 53.093 52.037 -0.411 0.000 0.640 59 A CB -1.240 17.308 19.000 -0.755 0.000 0.811 59 A HN 0.886 nan 8.150 nan 0.000 0.451 60 Y N -1.007 119.297 120.300 0.006 0.000 2.583 60 Y HA 0.418 4.969 4.550 0.003 0.000 0.294 60 Y C 1.715 177.620 175.900 0.008 0.000 1.170 60 Y CA 0.024 58.128 58.100 0.007 0.000 1.265 60 Y CB -0.198 38.266 38.460 0.007 0.000 1.119 60 Y HN 0.409 nan 8.280 nan 0.000 0.522 61 G N -0.417 108.435 108.800 0.088 0.000 2.199 61 G HA2 -0.268 3.694 3.960 0.003 0.000 0.254 61 G HA3 -0.268 3.694 3.960 0.003 0.000 0.254 61 G C 0.834 175.775 174.900 0.068 0.000 0.982 61 G CA -0.147 44.992 45.100 0.065 0.000 0.632 61 G HN 0.767 nan 8.290 nan 0.000 0.529 62 G N -0.427 108.428 108.800 0.093 0.000 2.432 62 G HA2 0.535 4.497 3.960 0.003 0.000 0.239 62 G HA3 0.535 4.497 3.960 0.003 0.000 0.239 62 G C 0.169 175.103 174.900 0.057 0.000 1.291 62 G CA 0.478 45.623 45.100 0.075 0.000 0.863 62 G HN 1.069 nan 8.290 nan 0.000 0.560 63 V N 3.191 123.134 119.914 0.048 0.000 2.427 63 V HA 0.360 4.481 4.120 0.003 0.000 0.286 63 V C 0.508 176.628 176.094 0.044 0.000 1.034 63 V CA -0.596 61.730 62.300 0.044 0.000 0.893 63 V CB 1.292 33.141 31.823 0.042 0.000 0.982 63 V HN 0.534 nan 8.190 nan 0.000 0.452 64 L N 6.821 128.069 121.223 0.041 0.000 2.343 64 L HA 0.522 4.864 4.340 0.003 0.000 0.275 64 L C -2.168 174.724 176.870 0.037 0.000 1.056 64 L CA -1.708 53.156 54.840 0.040 0.000 0.804 64 L CB 2.011 44.087 42.059 0.030 0.000 1.203 64 L HN 0.437 nan 8.230 nan 0.000 0.440 65 P HA 0.162 nan 4.420 nan 0.000 0.282 65 P C -1.117 176.181 177.300 -0.004 0.000 1.249 65 P CA -0.617 62.503 63.100 0.033 0.000 0.806 65 P CB 0.993 32.722 31.700 0.049 0.000 0.984 66 D N 1.582 121.958 120.400 -0.041 0.000 2.364 66 D HA 0.105 4.747 4.640 0.003 0.000 0.236 66 D C 0.530 176.695 176.300 -0.226 0.000 1.221 66 D CA 0.621 54.517 54.000 -0.173 0.000 0.891 66 D CB 0.355 41.014 40.800 -0.235 0.000 1.190 66 D HN 0.245 nan 8.370 nan 0.000 0.449 67 R N 0.588 120.864 120.500 -0.372 0.000 2.670 67 R HA 0.590 4.932 4.340 0.003 0.000 0.289 67 R C -0.548 175.497 176.300 -0.424 0.000 0.965 67 R CA -0.751 55.214 56.100 -0.226 0.000 0.899 67 R CB 1.653 31.876 30.300 -0.129 0.000 1.173 67 R HN 0.326 nan 8.270 nan 0.000 0.456 68 I N 4.372 124.805 120.570 -0.228 0.000 2.355 68 I HA 0.281 4.452 4.170 0.003 0.000 0.288 68 I C -0.222 175.838 176.117 -0.096 0.000 0.999 68 I CA -0.790 60.401 61.300 -0.180 0.000 1.163 68 I CB 1.292 39.231 38.000 -0.102 0.000 1.316 68 I HN 0.322 nan 8.210 nan 0.000 0.454 69 I N 6.881 127.365 120.570 -0.143 0.000 2.428 69 I HA 0.320 4.491 4.170 0.003 0.000 0.289 69 I C 0.119 176.001 176.117 -0.392 0.000 1.019 69 I CA -0.374 60.774 61.300 -0.252 0.000 1.351 69 I CB 1.046 38.840 38.000 -0.343 0.000 1.412 69 I HN 0.309 nan 8.210 nan 0.000 0.513 70 I N 6.797 127.146 120.570 -0.368 0.000 2.406 70 I HA 0.233 4.405 4.170 0.003 0.000 0.290 70 I C -0.710 175.185 176.117 -0.369 0.000 0.999 70 I CA -0.734 60.414 61.300 -0.253 0.000 1.124 70 I CB 1.497 39.511 38.000 0.022 0.000 1.289 70 I HN 0.320 nan 8.210 nan 0.000 0.441 71 Y N 5.281 125.597 120.300 0.027 0.000 2.454 71 Y HA 0.322 4.873 4.550 0.002 0.000 0.345 71 Y C 1.489 177.299 175.900 -0.150 0.000 0.970 71 Y CA -0.436 57.630 58.100 -0.057 0.000 1.204 71 Y CB 0.831 39.268 38.460 -0.038 0.000 1.122 71 Y HN 0.517 nan 8.280 nan 0.000 0.514 72 R N 1.781 122.123 120.500 -0.264 0.000 2.081 72 R HA -0.185 4.156 4.340 0.003 0.000 0.235 72 R C 1.237 177.333 176.300 -0.340 0.000 1.131 72 R CA 1.863 57.530 56.100 -0.723 0.000 0.960 72 R CB 0.132 29.811 30.300 -1.035 0.000 0.856 72 R HN 0.635 nan 8.270 nan 0.000 0.436 73 N N -0.183 118.403 118.700 -0.190 0.000 2.084 73 N HA -0.140 4.601 4.740 0.003 0.000 0.190 73 N C 1.801 177.277 175.510 -0.058 0.000 1.030 73 N CA 2.210 55.184 53.050 -0.127 0.000 0.849 73 N CB -0.636 37.797 38.487 -0.091 0.000 1.012 73 N HN 0.457 nan 8.380 nan 0.000 0.423 74 T N -1.186 113.362 114.554 -0.009 0.000 2.942 74 T HA 0.102 4.454 4.350 0.003 0.000 0.265 74 T C 2.141 176.865 174.700 0.041 0.000 1.062 74 T CA 0.498 62.608 62.100 0.015 0.000 1.139 74 T CB -0.399 68.484 68.868 0.024 0.000 0.883 74 T HN 0.084 nan 8.240 nan 0.000 0.468 75 I N 0.922 121.534 120.570 0.071 0.000 2.252 75 I HA -0.116 4.056 4.170 0.003 0.000 0.245 75 I C 2.738 178.909 176.117 0.091 0.000 1.102 75 I CA 0.804 62.168 61.300 0.107 0.000 1.385 75 I CB -0.427 37.697 38.000 0.207 0.000 1.064 75 I HN 0.333 nan 8.210 nan 0.000 0.414 76 C N 0.672 120.011 119.300 0.065 0.000 2.440 76 C HA -0.091 4.371 4.460 0.003 0.000 0.278 76 C C 3.141 178.147 174.990 0.027 0.000 1.295 76 C CA 0.754 59.802 59.018 0.049 0.000 1.738 76 C CB -1.241 26.486 27.740 -0.022 0.000 1.987 76 C HN 0.588 nan 8.230 nan 0.000 0.492 77 A N 0.159 122.986 122.820 0.012 0.000 2.024 77 A HA -0.103 4.218 4.320 0.003 0.000 0.220 77 A C 1.941 179.538 177.584 0.022 0.000 1.164 77 A CA 1.394 53.439 52.037 0.013 0.000 0.643 77 A CB -0.506 18.497 19.000 0.005 0.000 0.806 77 A HN 0.673 nan 8.150 nan 0.000 0.451 78 L N -1.161 120.080 121.223 0.029 0.000 2.591 78 L HA 0.064 4.405 4.340 0.003 0.000 0.228 78 L C -0.149 176.739 176.870 0.030 0.000 1.133 78 L CA -0.391 54.466 54.840 0.028 0.000 0.880 78 L CB -0.019 42.058 42.059 0.030 0.000 1.033 78 L HN 0.332 nan 8.230 nan 0.000 0.450 79 C N -0.624 118.699 119.300 0.037 0.000 2.455 79 C HA 0.246 4.707 4.460 0.003 0.000 0.320 79 C C 1.348 176.361 174.990 0.038 0.000 1.226 79 C CA -0.697 58.343 59.018 0.038 0.000 1.569 79 C CB 1.783 29.552 27.740 0.049 0.000 2.200 79 C HN 0.367 nan 8.230 nan 0.000 0.491 80 E N 0.196 120.415 120.200 0.032 0.000 2.489 80 E HA 0.085 4.436 4.350 0.003 0.000 0.204 80 E C 0.570 177.190 176.600 0.034 0.000 1.006 80 E CA 0.338 56.758 56.400 0.033 0.000 0.936 80 E CB 0.717 30.432 29.700 0.025 0.000 1.002 80 E HN 0.882 nan 8.360 nan 0.000 0.488 81 T N -3.335 111.238 114.554 0.031 0.000 2.864 81 T HA 0.254 4.606 4.350 0.003 0.000 0.299 81 T C 0.588 175.304 174.700 0.026 0.000 1.166 81 T CA -0.786 61.331 62.100 0.028 0.000 1.007 81 T CB 1.935 70.814 68.868 0.018 0.000 1.219 81 T HN -0.194 nan 8.240 nan 0.000 0.506 82 E N 0.726 120.939 120.200 0.023 0.000 2.118 82 E HA -0.124 4.227 4.350 0.003 0.000 0.195 82 E C 2.102 178.694 176.600 -0.014 0.000 0.992 82 E CA 1.627 58.032 56.400 0.007 0.000 0.804 82 E CB -0.151 29.552 29.700 0.006 0.000 0.741 82 E HN 0.635 nan 8.360 nan 0.000 0.458 83 S N 0.879 116.574 115.700 -0.008 0.000 2.368 83 S HA -0.176 4.296 4.470 0.003 0.000 0.225 83 S C 1.765 176.359 174.600 -0.011 0.000 1.030 83 S CA 1.025 59.217 58.200 -0.013 0.000 0.999 83 S CB -0.181 63.016 63.200 -0.007 0.000 0.844 83 S HN 0.289 nan 8.310 nan 0.000 0.459 84 E N 0.584 120.784 120.200 -0.000 0.000 2.110 84 E HA -0.105 4.246 4.350 0.003 0.000 0.193 84 E C 2.111 178.713 176.600 0.004 0.000 0.988 84 E CA 1.096 57.499 56.400 0.005 0.000 0.804 84 E CB -0.238 29.471 29.700 0.014 0.000 0.745 84 E HN 0.269 nan 8.360 nan 0.000 0.458 85 V N 1.553 121.468 119.914 0.001 0.000 2.295 85 V HA -0.278 3.843 4.120 0.003 0.000 0.246 85 V C 2.274 178.325 176.094 -0.072 0.000 1.049 85 V CA 1.612 63.907 62.300 -0.009 0.000 1.024 85 V CB -0.417 31.402 31.823 -0.006 0.000 0.648 85 V HN 0.255 nan 8.190 nan 0.000 0.447 86 I N 0.187 120.704 120.570 -0.087 0.000 2.118 86 I HA -0.295 3.877 4.170 0.003 0.000 0.241 86 I C 2.332 178.421 176.117 -0.047 0.000 1.070 86 I CA 1.894 63.137 61.300 -0.096 0.000 1.327 86 I CB -0.549 37.408 38.000 -0.071 0.000 1.034 86 I HN 0.331 nan 8.210 nan 0.000 0.405 87 D N 0.270 120.660 120.400 -0.018 0.000 2.117 87 D HA -0.213 4.428 4.640 0.003 0.000 0.197 87 D C 2.093 178.408 176.300 0.025 0.000 0.987 87 D CA 1.223 55.230 54.000 0.012 0.000 0.829 87 D CB -0.228 40.575 40.800 0.005 0.000 0.961 87 D HN 0.259 nan 8.370 nan 0.000 0.460 88 E N 0.361 120.567 120.200 0.010 0.000 2.072 88 E HA -0.094 4.257 4.350 0.003 0.000 0.191 88 E C 2.114 178.720 176.600 0.010 0.000 0.985 88 E CA 0.436 56.845 56.400 0.015 0.000 0.801 88 E CB -0.188 29.528 29.700 0.028 0.000 0.750 88 E HN 0.018 nan 8.360 nan 0.000 0.452 89 V N 0.703 120.610 119.914 -0.011 0.000 2.287 89 V HA -0.263 3.859 4.120 0.003 0.000 0.248 89 V C 2.578 178.652 176.094 -0.033 0.000 1.053 89 V CA 2.215 64.496 62.300 -0.031 0.000 1.027 89 V CB -0.541 31.209 31.823 -0.122 0.000 0.646 89 V HN 0.265 nan 8.190 nan 0.000 0.447 90 R N 0.340 120.831 120.500 -0.016 0.000 2.083 90 R HA -0.239 4.103 4.340 0.003 0.000 0.237 90 R C 2.463 178.771 176.300 0.013 0.000 1.137 90 R CA 2.225 58.328 56.100 0.005 0.000 0.951 90 R CB -0.305 30.039 30.300 0.073 0.000 0.851 90 R HN 0.531 nan 8.270 nan 0.000 0.434 91 K N -0.573 119.887 120.400 0.101 0.000 2.097 91 K HA -0.111 4.211 4.320 0.003 0.000 0.206 91 K C 1.661 178.230 176.600 -0.051 0.000 1.049 91 K CA 1.935 58.309 56.287 0.145 0.000 0.933 91 K CB -0.030 32.547 32.500 0.128 0.000 0.717 91 K HN 0.157 nan 8.250 nan 0.000 0.442 92 T N 0.778 115.293 114.554 -0.067 0.000 2.737 92 T HA -0.102 4.250 4.350 0.003 0.000 0.265 92 T C 1.899 176.565 174.700 -0.057 0.000 1.038 92 T CA 1.445 63.506 62.100 -0.066 0.000 1.144 92 T CB -0.171 68.687 68.868 -0.016 0.000 0.866 92 T HN 0.014 nan 8.240 nan 0.000 0.434 93 V N 1.326 121.194 119.914 -0.076 0.000 2.287 93 V HA -0.164 3.958 4.120 0.003 0.000 0.248 93 V C 2.682 178.671 176.094 -0.175 0.000 1.053 93 V CA 1.448 63.692 62.300 -0.092 0.000 1.027 93 V CB -0.786 30.982 31.823 -0.092 0.000 0.646 93 V HN 0.304 nan 8.190 nan 0.000 0.447 94 V N -0.496 119.222 119.914 -0.327 0.000 2.343 94 V HA -0.282 3.840 4.120 0.003 0.000 0.247 94 V C 2.333 178.118 176.094 -0.515 0.000 1.051 94 V CA 2.122 64.026 62.300 -0.660 0.000 1.036 94 V CB -0.927 30.132 31.823 -1.272 0.000 0.654 94 V HN 0.647 nan 8.190 nan 0.000 0.451 95 H N -0.453 118.327 119.070 -0.485 0.000 2.353 95 H HA -0.130 4.428 4.556 0.002 0.000 0.300 95 H C 2.474 177.417 175.328 -0.643 0.000 1.090 95 H CA 1.532 57.235 56.048 -0.575 0.000 1.327 95 H CB 0.197 29.728 29.762 -0.386 0.000 1.383 95 H HN 0.424 nan 8.280 nan 0.000 0.508 96 E N 0.721 120.819 120.200 -0.169 0.000 2.072 96 E HA -0.117 4.234 4.350 0.003 0.000 0.191 96 E C 2.317 178.908 176.600 -0.014 0.000 0.985 96 E CA 0.399 56.781 56.400 -0.030 0.000 0.801 96 E CB -0.299 29.459 29.700 0.097 0.000 0.750 96 E HN 0.330 nan 8.360 nan 0.000 0.452 97 I N 1.112 121.673 120.570 -0.015 0.000 2.315 97 I HA -0.160 4.012 4.170 0.003 0.000 0.248 97 I C 2.104 178.295 176.117 0.123 0.000 1.117 97 I CA 1.161 62.512 61.300 0.085 0.000 1.404 97 I CB -0.420 37.670 38.000 0.150 0.000 1.071 97 I HN -0.015 nan 8.210 nan 0.000 0.419 98 A N -0.502 122.307 122.820 -0.018 0.000 1.877 98 A HA -0.265 4.057 4.320 0.003 0.000 0.216 98 A C 2.221 179.878 177.584 0.122 0.000 1.186 98 A CA 2.077 54.153 52.037 0.064 0.000 0.620 98 A CB -1.316 17.620 19.000 -0.107 0.000 0.822 98 A HN 0.659 nan 8.150 nan 0.000 0.443 99 H N -2.752 116.311 119.070 -0.012 0.000 2.423 99 H HA -0.143 4.414 4.556 0.002 0.000 0.297 99 H C 2.135 177.396 175.328 -0.113 0.000 1.075 99 H CA 1.196 57.219 56.048 -0.042 0.000 1.342 99 H CB -0.096 29.654 29.762 -0.020 0.000 1.395 99 H HN 0.794 nan 8.280 nan 0.000 0.530 100 H N 0.203 119.140 119.070 -0.222 0.000 2.421 100 H HA -0.130 4.427 4.556 0.002 0.000 0.298 100 H C 0.645 175.643 175.328 -0.550 0.000 1.087 100 H CA 1.230 56.920 56.048 -0.597 0.000 1.330 100 H CB -0.117 28.905 29.762 -1.234 0.000 1.388 100 H HN 0.200 nan 8.280 nan 0.000 0.526 101 F N -0.200 119.633 119.950 -0.195 0.000 2.730 101 F HA 0.314 4.842 4.527 0.002 0.000 0.295 101 F C 1.633 177.373 175.800 -0.100 0.000 1.143 101 F CA 0.276 58.166 58.000 -0.185 0.000 1.367 101 F CB 0.360 39.324 39.000 -0.060 0.000 0.970 101 F HN 0.352 nan 8.300 nan 0.000 0.514 102 G N 1.179 109.993 108.800 0.024 0.000 2.179 102 G HA2 -0.330 3.631 3.960 0.003 0.000 0.257 102 G HA3 -0.330 3.631 3.960 0.003 0.000 0.257 102 G C 0.085 175.016 174.900 0.052 0.000 1.010 102 G CA -0.054 45.057 45.100 0.017 0.000 0.736 102 G HN 0.358 nan 8.290 nan 0.000 0.513 103 I N 2.115 122.747 120.570 0.104 0.000 2.315 103 I HA 0.318 4.489 4.170 0.003 0.000 0.291 103 I C 0.619 176.810 176.117 0.123 0.000 1.006 103 I CA -0.815 60.544 61.300 0.097 0.000 1.265 103 I CB 0.939 39.010 38.000 0.118 0.000 1.387 103 I HN 0.323 nan 8.210 nan 0.000 0.475 104 D N 4.662 125.091 120.400 0.049 0.000 2.466 104 D HA 0.088 4.729 4.640 0.003 0.000 0.262 104 D C 0.050 176.337 176.300 -0.021 0.000 1.177 104 D CA -0.484 53.520 54.000 0.006 0.000 1.035 104 D CB 1.284 42.061 40.800 -0.039 0.000 1.105 104 D HN 0.404 nan 8.370 nan 0.000 0.551 105 D N -0.238 120.124 120.400 -0.063 0.000 2.219 105 D HA -0.111 4.530 4.640 0.003 0.000 0.205 105 D C 1.571 177.607 176.300 -0.440 0.000 0.970 105 D CA 0.917 54.776 54.000 -0.236 0.000 0.851 105 D CB 0.263 40.986 40.800 -0.128 0.000 0.943 105 D HN 0.518 nan 8.370 nan 0.000 0.488 106 E N 0.428 120.538 120.200 -0.150 0.000 2.072 106 E HA -0.097 4.254 4.350 0.003 0.000 0.191 106 E C 2.171 178.776 176.600 0.008 0.000 0.985 106 E CA 0.476 56.871 56.400 -0.009 0.000 0.801 106 E CB 0.209 29.939 29.700 0.051 0.000 0.750 106 E HN 0.069 nan 8.360 nan 0.000 0.452 107 R N 0.649 121.143 120.500 -0.009 0.000 2.092 107 R HA -0.070 4.271 4.340 0.003 0.000 0.231 107 R C 2.429 178.752 176.300 0.039 0.000 1.119 107 R CA 0.781 56.895 56.100 0.023 0.000 0.970 107 R CB -0.754 29.560 30.300 0.024 0.000 0.864 107 R HN 0.259 nan 8.270 nan 0.000 0.440 108 L N 0.073 121.282 121.223 -0.022 0.000 2.083 108 L HA -0.169 4.172 4.340 0.003 0.000 0.209 108 L C 2.426 179.371 176.870 0.126 0.000 1.083 108 L CA 1.132 55.984 54.840 0.021 0.000 0.752 108 L CB -0.566 41.381 42.059 -0.188 0.000 0.899 108 L HN 0.213 nan 8.230 nan 0.000 0.433 109 H N 0.264 119.405 119.070 0.117 0.000 2.387 109 H HA -0.136 4.423 4.556 0.006 0.000 0.299 109 H C 1.994 177.376 175.328 0.091 0.000 1.090 109 H CA 1.161 57.272 56.048 0.106 0.000 1.332 109 H CB -0.140 29.671 29.762 0.082 0.000 1.386 109 H HN 0.458 nan 8.280 nan 0.000 0.516 110 E N 0.260 120.576 120.200 0.194 0.000 2.409 110 E HA -0.041 4.310 4.350 0.003 0.000 0.198 110 E C 0.999 177.672 176.600 0.122 0.000 1.024 110 E CA 0.288 56.763 56.400 0.124 0.000 0.861 110 E CB 0.156 29.907 29.700 0.084 0.000 0.788 110 E HN 0.364 nan 8.360 nan 0.000 0.521 111 L N -0.672 120.658 121.223 0.178 0.000 2.910 111 L HA 0.301 4.642 4.340 0.003 0.000 0.252 111 L C 1.035 178.122 176.870 0.362 0.000 1.195 111 L CA -0.022 54.957 54.840 0.231 0.000 1.003 111 L CB 0.757 42.978 42.059 0.271 0.000 1.328 111 L HN 0.186 nan 8.230 nan 0.000 0.540 112 G N -1.031 107.922 108.800 0.255 0.000 2.141 112 G HA2 -0.309 3.652 3.960 0.003 0.000 0.242 112 G HA3 -0.309 3.652 3.960 0.003 0.000 0.242 112 G C -0.165 174.720 174.900 -0.025 0.000 0.982 112 G CA -0.031 45.141 45.100 0.119 0.000 0.662 112 G HN 0.275 nan 8.290 nan 0.000 0.527 113 Y N 0.000 120.424 120.300 0.207 0.000 2.660 113 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 113 Y CA 0.000 58.251 58.100 0.252 0.000 1.940 113 Y CB 0.000 38.563 38.460 0.171 0.000 1.050 113 Y HN 0.000 nan 8.280 nan 0.000 0.758