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 3kjj_1_L DATA FIRST_RESID 2 DATA SEQUENCE DIRYFGTTPR YSEAVGANGL IFLSGXVPEN GETAAEQTAD VLAQIDRWLA DATA SEQUENCE ECGSDKAHVL DAVIYLRDXG DYAEXNGVWD AWVAAGRTPA RACVEARLAR DATA SEQUENCE PEWRVEIKIT AVKR 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.311 176.300 0.018 0.000 2.045 2 D CA 0.000 54.016 54.000 0.027 0.000 0.868 2 D CB 0.000 40.819 40.800 0.032 0.000 0.688 3 I N 2.822 123.394 120.570 0.004 0.000 2.563 3 I HA 0.560 4.730 4.170 -0.000 0.000 0.285 3 I C -1.848 174.193 176.117 -0.125 0.000 1.123 3 I CA -0.404 60.859 61.300 -0.061 0.000 1.059 3 I CB 0.898 38.876 38.000 -0.037 0.000 1.229 3 I HN 0.288 nan 8.210 nan 0.000 0.442 4 R N 5.868 126.235 120.500 -0.222 0.000 2.621 4 R HA 0.508 4.848 4.340 -0.000 0.000 0.292 4 R C -2.033 174.012 176.300 -0.424 0.000 0.969 4 R CA -0.655 55.313 56.100 -0.221 0.000 0.887 4 R CB 2.102 32.346 30.300 -0.093 0.000 1.180 4 R HN 0.611 nan 8.270 nan 0.000 0.450 5 Y N 2.403 122.497 120.300 -0.342 0.000 2.446 5 Y HA 0.535 5.085 4.550 -0.000 0.000 0.338 5 Y C -0.273 175.284 175.900 -0.572 0.000 1.055 5 Y CA -0.583 57.360 58.100 -0.262 0.000 1.101 5 Y CB 1.693 40.071 38.460 -0.136 0.000 1.221 5 Y HN 0.363 nan 8.280 nan 0.000 0.460 6 F N -0.542 119.509 119.950 0.168 0.000 2.578 6 F HA 0.554 5.081 4.527 -0.000 0.000 0.311 6 F C 0.571 176.374 175.800 0.005 0.000 1.094 6 F CA -1.401 56.693 58.000 0.156 0.000 0.923 6 F CB 2.236 41.376 39.000 0.232 0.000 1.230 6 F HN 0.653 nan 8.300 nan 0.000 0.450 7 G N 1.767 110.753 108.800 0.310 0.000 2.386 7 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.295 7 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.295 7 G C -0.173 174.688 174.900 -0.064 0.000 0.979 7 G CA 0.155 45.346 45.100 0.152 0.000 1.193 7 G HN 0.687 nan 8.290 nan 0.000 0.508 8 T N 1.309 115.845 114.554 -0.030 0.000 2.779 8 T HA 0.526 4.875 4.350 -0.000 0.000 0.296 8 T C 1.041 175.635 174.700 -0.177 0.000 0.938 8 T CA 0.589 62.619 62.100 -0.117 0.000 1.119 8 T CB 1.027 69.845 68.868 -0.085 0.000 0.891 8 T HN 0.872 nan 8.240 nan 0.000 0.526 9 T N 0.929 115.292 114.554 -0.318 0.000 2.948 9 T HA 0.471 4.821 4.350 -0.000 0.000 0.285 9 T C -1.750 172.841 174.700 -0.182 0.000 1.019 9 T CA -2.068 59.867 62.100 -0.275 0.000 1.013 9 T CB 1.310 69.912 68.868 -0.443 0.000 1.117 9 T HN 0.179 nan 8.240 nan 0.000 0.533 10 P HA 0.019 nan 4.420 nan 0.000 0.231 10 P C 0.932 178.213 177.300 -0.031 0.000 1.158 10 P CA 0.637 63.700 63.100 -0.061 0.000 0.763 10 P CB 0.265 31.945 31.700 -0.034 0.000 0.805 11 R N -0.646 119.842 120.500 -0.020 0.000 2.167 11 R HA 0.079 4.419 4.340 -0.000 0.000 0.195 11 R C 0.205 176.599 176.300 0.157 0.000 1.027 11 R CA 0.256 56.409 56.100 0.089 0.000 1.114 11 R CB 0.500 30.914 30.300 0.191 0.000 1.075 11 R HN 0.179 nan 8.270 nan 0.000 0.538 12 Y N -1.537 118.764 120.300 0.002 0.000 2.562 12 Y HA 0.528 5.078 4.550 -0.000 0.000 0.345 12 Y C -1.019 174.885 175.900 0.006 0.000 1.045 12 Y CA -1.384 56.718 58.100 0.004 0.000 1.028 12 Y CB 1.383 39.839 38.460 -0.006 0.000 1.297 12 Y HN -0.117 nan 8.280 nan 0.000 0.463 13 S N 1.464 117.227 115.700 0.104 0.000 2.422 13 S HA 0.184 4.654 4.470 -0.000 0.000 0.298 13 S C 0.640 175.302 174.600 0.104 0.000 1.118 13 S CA -0.335 57.904 58.200 0.064 0.000 1.083 13 S CB 1.185 64.534 63.200 0.248 0.000 0.971 13 S HN 0.899 nan 8.310 nan 0.000 0.478 14 E N 4.096 124.246 120.200 -0.083 0.000 2.209 14 E HA 0.068 4.417 4.350 -0.000 0.000 0.196 14 E C 0.357 176.768 176.600 -0.315 0.000 0.993 14 E CA 1.360 57.604 56.400 -0.260 0.000 0.819 14 E CB 0.095 29.276 29.700 -0.864 0.000 0.745 14 E HN 0.843 nan 8.360 nan 0.000 0.477 15 A N -0.920 121.834 122.820 -0.110 0.000 2.566 15 A HA 0.579 4.899 4.320 -0.000 0.000 0.297 15 A C -1.716 176.036 177.584 0.280 0.000 1.059 15 A CA -0.489 51.576 52.037 0.045 0.000 0.691 15 A CB 2.003 20.979 19.000 -0.039 0.000 1.282 15 A HN 0.051 nan 8.150 nan 0.000 0.401 16 V N 1.568 121.620 119.914 0.229 0.000 2.569 16 V HA 0.796 4.915 4.120 -0.000 0.000 0.301 16 V C 0.114 176.322 176.094 0.191 0.000 1.044 16 V CA 0.517 62.921 62.300 0.173 0.000 0.874 16 V CB 1.750 33.576 31.823 0.005 0.000 1.002 16 V HN 1.716 nan 8.190 nan 0.000 0.424 17 G N 4.723 113.645 108.800 0.203 0.000 2.416 17 G HA2 0.843 4.803 3.960 -0.000 0.000 0.324 17 G HA3 0.843 4.803 3.960 -0.000 0.000 0.324 17 G C -0.724 174.226 174.900 0.083 0.000 1.194 17 G CA -0.104 45.090 45.100 0.158 0.000 0.922 17 G HN 1.513 nan 8.290 nan 0.000 0.467 18 A N 2.662 125.527 122.820 0.074 0.000 2.456 18 A HA 0.616 4.936 4.320 -0.000 0.000 0.288 18 A C 0.209 177.826 177.584 0.055 0.000 1.042 18 A CA -0.601 51.472 52.037 0.060 0.000 0.738 18 A CB 0.886 19.929 19.000 0.072 0.000 1.266 18 A HN 1.572 nan 8.150 nan 0.000 0.407 19 N N 1.158 119.883 118.700 0.042 0.000 2.714 19 N HA -0.155 4.585 4.740 -0.000 0.000 0.252 19 N C 1.223 176.746 175.510 0.023 0.000 1.014 19 N CA 2.699 55.770 53.050 0.034 0.000 0.735 19 N CB -0.968 37.542 38.487 0.038 0.000 0.924 19 N HN 2.528 nan 8.380 nan 0.000 0.540 20 G N -1.997 106.815 108.800 0.019 0.000 2.245 20 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.264 20 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.264 20 G C 0.087 174.973 174.900 -0.024 0.000 0.985 20 G CA 0.548 45.651 45.100 0.005 0.000 0.625 20 G HN 0.715 nan 8.290 nan 0.000 0.536 21 L N 1.236 122.436 121.223 -0.038 0.000 2.305 21 L HA 0.745 5.085 4.340 -0.000 0.000 0.281 21 L C 0.124 176.881 176.870 -0.187 0.000 1.085 21 L CA -0.522 54.236 54.840 -0.137 0.000 0.813 21 L CB 0.902 42.895 42.059 -0.111 0.000 1.157 21 L HN 0.186 nan 8.230 nan 0.000 0.436 22 I N 5.274 125.652 120.570 -0.320 0.000 2.436 22 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 22 I C -1.124 174.746 176.117 -0.413 0.000 1.010 22 I CA -0.256 60.909 61.300 -0.226 0.000 1.098 22 I CB 1.338 39.272 38.000 -0.111 0.000 1.266 22 I HN 0.372 nan 8.210 nan 0.000 0.434 23 F N 6.434 126.401 119.950 0.028 0.000 2.426 23 F HA 0.500 5.026 4.527 -0.000 0.000 0.348 23 F C -0.136 175.678 175.800 0.023 0.000 1.124 23 F CA -0.529 57.489 58.000 0.030 0.000 1.008 23 F CB 1.152 40.168 39.000 0.025 0.000 1.139 23 F HN 0.109 nan 8.300 nan 0.000 0.452 24 L N 2.721 124.047 121.223 0.172 0.000 2.307 24 L HA 0.382 4.722 4.340 -0.000 0.000 0.282 24 L C 0.584 177.504 176.870 0.085 0.000 1.051 24 L CA -0.572 54.322 54.840 0.091 0.000 0.804 24 L CB 1.477 43.578 42.059 0.070 0.000 1.197 24 L HN 0.578 nan 8.230 nan 0.000 0.431 25 S N 1.272 116.984 115.700 0.021 0.000 2.569 25 S HA 0.160 4.629 4.470 -0.000 0.000 0.274 25 S C 0.685 175.261 174.600 -0.039 0.000 1.353 25 S CA -0.118 58.076 58.200 -0.011 0.000 1.023 25 S CB 0.998 64.176 63.200 -0.037 0.000 0.876 25 S HN 0.787 nan 8.310 nan 0.000 0.540 29 P HA 0.293 nan 4.420 nan 0.000 0.268 29 P C -0.135 176.946 177.300 -0.364 0.000 1.204 29 P CA 0.404 63.249 63.100 -0.424 0.000 0.768 29 P CB 0.630 32.157 31.700 -0.289 0.000 0.842 30 E N 1.202 121.320 120.200 -0.137 0.000 2.601 30 E HA 0.187 4.537 4.350 -0.000 0.000 0.219 30 E C -0.168 176.451 176.600 0.031 0.000 0.964 30 E CA -0.375 56.020 56.400 -0.008 0.000 1.050 30 E CB 0.349 30.058 29.700 0.015 0.000 1.068 30 E HN 0.324 nan 8.360 nan 0.000 0.496 31 N N 0.584 119.288 118.700 0.006 0.000 2.331 31 N HA 0.444 5.184 4.740 -0.000 0.000 0.280 31 N C -0.555 174.966 175.510 0.019 0.000 1.155 31 N CA 0.246 53.309 53.050 0.021 0.000 0.822 31 N CB 2.206 40.700 38.487 0.011 0.000 1.619 31 N HN 0.234 nan 8.380 nan 0.000 0.476 32 G N 0.803 109.623 108.800 0.033 0.000 2.690 32 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 32 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 32 G C 0.029 174.960 174.900 0.052 0.000 1.277 32 G CA -0.073 45.046 45.100 0.032 0.000 0.799 32 G HN 0.633 nan 8.290 nan 0.000 0.613 33 E N -0.976 119.252 120.200 0.046 0.000 2.288 33 E HA 0.253 4.603 4.350 -0.000 0.000 0.200 33 E C 1.901 178.532 176.600 0.052 0.000 0.880 33 E CA 1.341 57.774 56.400 0.055 0.000 0.971 33 E CB 0.370 30.096 29.700 0.044 0.000 0.954 33 E HN 1.085 nan 8.360 nan 0.000 0.489 34 T N -2.007 112.571 114.554 0.039 0.000 2.847 34 T HA 0.558 4.908 4.350 -0.000 0.000 0.279 34 T C 1.325 176.045 174.700 0.033 0.000 0.984 34 T CA -0.160 61.961 62.100 0.035 0.000 0.988 34 T CB 1.553 70.438 68.868 0.028 0.000 1.040 34 T HN 0.081 nan 8.240 nan 0.000 0.528 35 A N 1.158 123.998 122.820 0.033 0.000 1.883 35 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 35 A C 2.668 180.261 177.584 0.016 0.000 1.186 35 A CA 2.089 54.143 52.037 0.028 0.000 0.624 35 A CB -1.639 17.381 19.000 0.032 0.000 0.822 35 A HN 1.280 nan 8.150 nan 0.000 0.444 36 A N -0.296 122.534 122.820 0.017 0.000 1.865 36 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 36 A C 1.944 179.532 177.584 0.005 0.000 1.191 36 A CA 1.882 53.927 52.037 0.013 0.000 0.623 36 A CB -0.672 18.338 19.000 0.017 0.000 0.826 36 A HN 0.647 nan 8.150 nan 0.000 0.444 37 E N -0.571 119.634 120.200 0.008 0.000 2.058 37 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 37 E C 2.377 178.971 176.600 -0.009 0.000 0.997 37 E CA 1.539 57.942 56.400 0.004 0.000 0.801 37 E CB -0.191 29.517 29.700 0.013 0.000 0.746 37 E HN 0.745 nan 8.360 nan 0.000 0.450 38 Q N -0.188 119.606 119.800 -0.009 0.000 2.083 38 Q HA -0.118 4.222 4.340 -0.000 0.000 0.198 38 Q C 2.476 178.441 176.000 -0.058 0.000 0.969 38 Q CA 1.804 57.587 55.803 -0.033 0.000 0.838 38 Q CB -0.197 28.529 28.738 -0.020 0.000 0.900 38 Q HN 0.402 nan 8.270 nan 0.000 0.436 39 T N -0.413 114.114 114.554 -0.045 0.000 2.684 39 T HA -0.138 4.211 4.350 -0.000 0.000 0.267 39 T C 2.087 176.721 174.700 -0.110 0.000 1.036 39 T CA 1.178 63.239 62.100 -0.065 0.000 1.148 39 T CB -0.482 68.372 68.868 -0.024 0.000 0.863 39 T HN 0.275 nan 8.240 nan 0.000 0.436 40 A N 2.254 125.028 122.820 -0.077 0.000 1.892 40 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 40 A C 2.146 179.675 177.584 -0.093 0.000 1.188 40 A CA 2.349 54.336 52.037 -0.082 0.000 0.631 40 A CB -1.359 17.623 19.000 -0.029 0.000 0.822 40 A HN 0.652 nan 8.150 nan 0.000 0.447 41 D N -0.813 119.545 120.400 -0.070 0.000 2.104 41 D HA -0.126 4.513 4.640 -0.000 0.000 0.194 41 D C 1.744 177.992 176.300 -0.086 0.000 0.994 41 D CA 1.658 55.620 54.000 -0.062 0.000 0.830 41 D CB -0.110 40.658 40.800 -0.052 0.000 0.959 41 D HN 0.138 nan 8.370 nan 0.000 0.452 42 V N 0.376 120.218 119.914 -0.119 0.000 2.358 42 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 42 V C 2.558 178.546 176.094 -0.175 0.000 1.047 42 V CA 1.202 63.423 62.300 -0.132 0.000 1.035 42 V CB -0.465 31.275 31.823 -0.139 0.000 0.658 42 V HN 0.339 nan 8.190 nan 0.000 0.452 43 L N 0.014 121.052 121.223 -0.307 0.000 2.131 43 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 43 L C 2.619 179.336 176.870 -0.254 0.000 1.092 43 L CA 1.389 55.873 54.840 -0.593 0.000 0.759 43 L CB -0.694 40.709 42.059 -1.094 0.000 0.903 43 L HN 0.369 nan 8.230 nan 0.000 0.435 44 A N -0.619 122.134 122.820 -0.113 0.000 1.930 44 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 44 A C 2.229 179.832 177.584 0.033 0.000 1.176 44 A CA 0.961 52.999 52.037 0.002 0.000 0.632 44 A CB -0.262 18.736 19.000 -0.004 0.000 0.819 44 A HN 0.420 nan 8.150 nan 0.000 0.445 45 Q N -0.530 119.291 119.800 0.035 0.000 2.084 45 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 45 Q C 1.969 178.100 176.000 0.218 0.000 0.978 45 Q CA 1.483 57.364 55.803 0.130 0.000 0.844 45 Q CB -0.290 28.533 28.738 0.142 0.000 0.898 45 Q HN 0.709 nan 8.270 nan 0.000 0.426 46 I N 0.989 121.644 120.570 0.140 0.000 2.286 46 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 46 I C 1.665 177.911 176.117 0.216 0.000 1.115 46 I CA 1.009 62.414 61.300 0.175 0.000 1.392 46 I CB -0.145 37.905 38.000 0.084 0.000 1.065 46 I HN 0.166 nan 8.210 nan 0.000 0.418 47 D N 0.770 121.295 120.400 0.208 0.000 2.078 47 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 47 D C 2.208 178.558 176.300 0.084 0.000 0.990 47 D CA 1.486 55.601 54.000 0.193 0.000 0.827 47 D CB -0.339 40.590 40.800 0.216 0.000 0.975 47 D HN 0.425 nan 8.370 nan 0.000 0.451 48 R N -0.392 120.124 120.500 0.027 0.000 2.120 48 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 48 R C 2.176 178.363 176.300 -0.188 0.000 1.123 48 R CA 1.082 57.117 56.100 -0.109 0.000 0.975 48 R CB -0.929 29.262 30.300 -0.181 0.000 0.866 48 R HN 0.257 nan 8.270 nan 0.000 0.446 49 W N 1.063 122.358 121.300 -0.007 0.000 2.523 49 W HA 0.197 4.857 4.660 -0.000 0.000 0.278 49 W C 2.019 178.481 176.519 -0.094 0.000 1.236 49 W CA 0.064 57.386 57.345 -0.039 0.000 1.306 49 W CB 0.042 29.498 29.460 -0.006 0.000 1.101 49 W HN -0.051 nan 8.180 nan 0.000 0.577 50 L N -0.164 121.154 121.223 0.158 0.000 2.083 50 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 50 L C 2.634 179.487 176.870 -0.028 0.000 1.083 50 L CA 1.230 56.100 54.840 0.051 0.000 0.752 50 L CB -1.046 41.057 42.059 0.075 0.000 0.899 50 L HN -0.010 nan 8.230 nan 0.000 0.433 51 A N 0.024 122.824 122.820 -0.032 0.000 1.851 51 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 51 A C 2.028 179.553 177.584 -0.098 0.000 1.195 51 A CA 1.835 53.829 52.037 -0.072 0.000 0.622 51 A CB -0.563 18.390 19.000 -0.078 0.000 0.831 51 A HN 0.316 nan 8.150 nan 0.000 0.444 52 E N -1.394 118.731 120.200 -0.125 0.000 2.510 52 E HA -0.060 4.290 4.350 -0.000 0.000 0.202 52 E C 1.207 177.677 176.600 -0.217 0.000 1.072 52 E CA 0.612 56.935 56.400 -0.129 0.000 0.883 52 E CB -0.426 29.164 29.700 -0.183 0.000 0.818 52 E HN 0.590 nan 8.360 nan 0.000 0.548 53 C N -1.339 117.795 119.300 -0.277 0.000 3.228 53 C HA 0.420 4.880 4.460 -0.000 0.000 0.290 53 C C 1.275 176.155 174.990 -0.183 0.000 1.301 53 C CA 0.218 58.970 59.018 -0.444 0.000 1.703 53 C CB -0.441 27.015 27.740 -0.472 0.000 2.141 53 C HN 0.536 nan 8.230 nan 0.000 0.656 54 G N 1.639 110.366 108.800 -0.122 0.000 2.303 54 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.260 54 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.260 54 G C -0.121 174.701 174.900 -0.131 0.000 1.106 54 G CA 0.586 45.630 45.100 -0.095 0.000 0.900 54 G HN 0.627 nan 8.290 nan 0.000 0.495 55 S N -0.610 115.010 115.700 -0.133 0.000 2.752 55 S HA 0.807 5.277 4.470 -0.000 0.000 0.284 55 S C -1.601 172.934 174.600 -0.108 0.000 1.189 55 S CA 0.343 58.450 58.200 -0.155 0.000 0.835 55 S CB 1.870 65.009 63.200 -0.102 0.000 1.192 55 S HN 1.048 nan 8.310 nan 0.000 0.506 56 D N -0.151 120.202 120.400 -0.077 0.000 2.665 56 D HA 0.226 4.866 4.640 -0.000 0.000 0.287 56 D C -0.405 175.887 176.300 -0.013 0.000 1.266 56 D CA -0.631 53.345 54.000 -0.040 0.000 0.830 56 D CB 0.660 41.420 40.800 -0.067 0.000 1.356 56 D HN 0.613 nan 8.370 nan 0.000 0.437 57 K N -0.938 119.394 120.400 -0.113 0.000 2.555 57 K HA 0.239 4.559 4.320 -0.000 0.000 0.193 57 K C 1.190 177.624 176.600 -0.276 0.000 1.032 57 K CA 0.787 56.901 56.287 -0.289 0.000 1.004 57 K CB -0.106 31.873 32.500 -0.867 0.000 0.804 57 K HN 0.317 nan 8.250 nan 0.000 0.496 58 A N 0.799 123.551 122.820 -0.114 0.000 2.220 58 A HA 0.075 4.395 4.320 -0.000 0.000 0.211 58 A C 0.446 177.979 177.584 -0.084 0.000 1.176 58 A CA 0.128 52.109 52.037 -0.093 0.000 0.834 58 A CB -0.220 18.755 19.000 -0.042 0.000 0.868 58 A HN 0.362 nan 8.150 nan 0.000 0.488 59 H N -1.156 117.856 119.070 -0.095 0.000 2.486 59 H HA 0.356 4.912 4.556 -0.000 0.000 0.284 59 H C -0.501 174.799 175.328 -0.048 0.000 1.103 59 H CA -0.336 55.673 56.048 -0.065 0.000 1.089 59 H CB 0.317 30.043 29.762 -0.059 0.000 1.603 59 H HN 0.105 nan 8.280 nan 0.000 0.557 60 V N 2.172 122.109 119.914 0.039 0.000 2.427 60 V HA -0.004 4.116 4.120 -0.000 0.000 0.268 60 V C 1.311 177.426 176.094 0.036 0.000 1.046 60 V CA 0.187 62.520 62.300 0.055 0.000 0.970 60 V CB 0.792 32.680 31.823 0.109 0.000 1.001 60 V HN 0.509 nan 8.190 nan 0.000 0.476 61 L N 3.506 124.741 121.223 0.021 0.000 2.049 61 L HA 0.119 4.459 4.340 -0.000 0.000 0.203 61 L C 0.805 177.704 176.870 0.049 0.000 1.074 61 L CA 1.183 56.030 54.840 0.012 0.000 0.749 61 L CB 0.074 42.120 42.059 -0.021 0.000 0.907 61 L HN 0.835 nan 8.230 nan 0.000 0.439 62 D N -1.180 119.260 120.400 0.066 0.000 2.661 62 D HA 0.514 5.153 4.640 -0.000 0.000 0.228 62 D C -1.261 175.115 176.300 0.126 0.000 1.210 62 D CA -0.528 53.529 54.000 0.094 0.000 0.826 62 D CB 2.657 43.497 40.800 0.066 0.000 1.542 62 D HN -0.034 nan 8.370 nan 0.000 0.447 63 A N 0.991 123.889 122.820 0.131 0.000 2.359 63 A HA 0.566 4.886 4.320 -0.000 0.000 0.303 63 A C -1.087 176.468 177.584 -0.048 0.000 1.066 63 A CA -0.720 51.381 52.037 0.107 0.000 0.730 63 A CB 1.740 20.908 19.000 0.279 0.000 1.211 63 A HN 0.356 nan 8.150 nan 0.000 0.439 64 V N 3.830 123.685 119.914 -0.100 0.000 2.370 64 V HA 0.398 4.518 4.120 -0.000 0.000 0.283 64 V C -0.303 175.532 176.094 -0.431 0.000 1.023 64 V CA -0.132 61.995 62.300 -0.287 0.000 0.857 64 V CB 1.072 32.717 31.823 -0.298 0.000 0.985 64 V HN 0.709 nan 8.190 nan 0.000 0.443 65 I N 5.469 125.751 120.570 -0.480 0.000 2.339 65 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 65 I C -1.017 174.846 176.117 -0.424 0.000 0.994 65 I CA -0.555 60.516 61.300 -0.382 0.000 1.191 65 I CB 1.106 38.903 38.000 -0.339 0.000 1.343 65 I HN 0.474 nan 8.210 nan 0.000 0.458 66 Y N 6.361 126.636 120.300 -0.041 0.000 2.328 66 Y HA 0.579 5.129 4.550 -0.000 0.000 0.337 66 Y C -0.114 175.782 175.900 -0.006 0.000 1.008 66 Y CA -0.638 57.451 58.100 -0.019 0.000 1.129 66 Y CB 1.186 39.641 38.460 -0.008 0.000 1.185 66 Y HN 0.323 nan 8.280 nan 0.000 0.476 67 L N 3.878 125.183 121.223 0.136 0.000 2.346 67 L HA 0.485 4.825 4.340 -0.000 0.000 0.276 67 L C 1.378 178.306 176.870 0.096 0.000 1.006 67 L CA -0.842 54.058 54.840 0.099 0.000 0.817 67 L CB 2.221 44.326 42.059 0.077 0.000 1.272 67 L HN 0.726 nan 8.230 nan 0.000 0.421 68 R N 1.104 121.658 120.500 0.090 0.000 2.081 68 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 68 R C 0.321 176.653 176.300 0.052 0.000 1.131 68 R CA 1.521 57.665 56.100 0.073 0.000 0.960 68 R CB 0.264 30.611 30.300 0.078 0.000 0.856 68 R HN 0.715 nan 8.270 nan 0.000 0.436 72 D N 0.197 120.647 120.400 0.084 0.000 2.388 72 D HA 0.192 4.832 4.640 -0.000 0.000 0.221 72 D C 1.229 177.599 176.300 0.115 0.000 1.133 72 D CA -0.518 53.531 54.000 0.082 0.000 0.831 72 D CB 0.462 41.300 40.800 0.064 0.000 0.962 72 D HN 0.272 nan 8.370 nan 0.000 0.502 73 Y N 2.306 122.599 120.300 -0.012 0.000 2.097 73 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 73 Y C 2.244 178.136 175.900 -0.014 0.000 1.152 73 Y CA 1.752 59.837 58.100 -0.026 0.000 1.136 73 Y CB -0.302 38.141 38.460 -0.029 0.000 0.975 73 Y HN 0.032 nan 8.280 nan 0.000 0.498 74 A N 0.180 123.011 122.820 0.019 0.000 1.845 74 A HA -0.160 4.159 4.320 -0.000 0.000 0.215 74 A C 1.558 179.112 177.584 -0.050 0.000 1.195 74 A CA 1.023 53.027 52.037 -0.055 0.000 0.616 74 A CB -1.106 17.903 19.000 0.015 0.000 0.832 74 A HN 0.570 nan 8.150 nan 0.000 0.443 78 G N 1.800 110.618 108.800 0.031 0.000 2.476 78 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 78 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 78 G C 1.442 176.392 174.900 0.083 0.000 1.164 78 G CA 1.894 47.024 45.100 0.050 0.000 0.768 78 G HN 0.181 nan 8.290 nan 0.000 0.560 79 V N 0.216 120.183 119.914 0.089 0.000 2.307 79 V HA -0.118 4.002 4.120 -0.000 0.000 0.245 79 V C 2.325 178.512 176.094 0.156 0.000 1.045 79 V CA 1.673 64.028 62.300 0.092 0.000 1.024 79 V CB -0.728 31.126 31.823 0.052 0.000 0.651 79 V HN 0.672 nan 8.190 nan 0.000 0.449 80 W N 1.655 122.958 121.300 0.005 0.000 2.335 80 W HA -0.225 4.435 4.660 -0.000 0.000 0.311 80 W C 1.997 178.607 176.519 0.152 0.000 1.213 80 W CA 2.282 59.665 57.345 0.064 0.000 1.274 80 W CB -0.408 29.049 29.460 -0.005 0.000 1.148 80 W HN 0.344 nan 8.180 nan 0.000 0.498 81 D N 0.547 121.086 120.400 0.231 0.000 2.117 81 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 81 D C 2.395 178.699 176.300 0.007 0.000 0.987 81 D CA 2.250 56.313 54.000 0.106 0.000 0.829 81 D CB -0.798 40.081 40.800 0.131 0.000 0.961 81 D HN 0.166 nan 8.370 nan 0.000 0.460 82 A N -0.642 122.204 122.820 0.045 0.000 2.067 82 A HA -0.122 4.197 4.320 -0.000 0.000 0.219 82 A C 2.015 179.614 177.584 0.025 0.000 1.158 82 A CA 1.051 53.105 52.037 0.030 0.000 0.661 82 A CB -0.849 18.182 19.000 0.051 0.000 0.801 82 A HN 0.440 nan 8.150 nan 0.000 0.452 83 W N 0.995 122.174 121.300 -0.202 0.000 2.574 83 W HA 0.157 4.817 4.660 -0.000 0.000 0.282 83 W C 0.859 177.184 176.519 -0.324 0.000 1.197 83 W CA 1.105 58.304 57.345 -0.244 0.000 1.376 83 W CB -0.290 29.016 29.460 -0.258 0.000 1.091 83 W HN 0.161 nan 8.180 nan 0.000 0.569 84 V N 1.784 121.434 119.914 -0.439 0.000 3.032 84 V HA 0.436 4.556 4.120 -0.000 0.000 0.307 84 V C 0.286 176.095 176.094 -0.474 0.000 1.097 84 V CA -0.681 61.235 62.300 -0.639 0.000 1.191 84 V CB -0.171 31.342 31.823 -0.516 0.000 0.964 84 V HN 0.292 nan 8.190 nan 0.000 0.494 85 A N 3.938 126.488 122.820 -0.449 0.000 2.347 85 A HA 0.721 5.041 4.320 -0.000 0.000 0.287 85 A C 0.772 178.239 177.584 -0.195 0.000 1.199 85 A CA 0.001 51.857 52.037 -0.301 0.000 0.851 85 A CB -0.369 18.462 19.000 -0.282 0.000 1.118 85 A HN 2.180 nan 8.150 nan 0.000 0.525 86 A N 2.272 125.002 122.820 -0.150 0.000 2.546 86 A HA 0.460 4.780 4.320 -0.000 0.000 0.243 86 A C 1.720 179.252 177.584 -0.086 0.000 1.063 86 A CA 0.883 52.860 52.037 -0.099 0.000 0.757 86 A CB -0.561 18.391 19.000 -0.079 0.000 0.991 86 A HN 2.701 nan 8.150 nan 0.000 0.503 87 G N 2.185 110.947 108.800 -0.064 0.000 2.396 87 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.242 87 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.242 87 G C 0.724 175.584 174.900 -0.066 0.000 1.069 87 G CA 0.689 45.755 45.100 -0.057 0.000 0.633 87 G HN 0.894 nan 8.290 nan 0.000 0.517 88 R N 1.971 122.416 120.500 -0.091 0.000 3.130 88 R HA 0.339 4.679 4.340 -0.000 0.000 0.348 88 R C 0.410 176.650 176.300 -0.099 0.000 1.241 88 R CA 0.475 56.512 56.100 -0.106 0.000 1.141 88 R CB 0.360 30.573 30.300 -0.144 0.000 1.453 88 R HN 0.513 nan 8.270 nan 0.000 0.590 89 T N -0.471 114.050 114.554 -0.054 0.000 2.913 89 T HA 0.354 4.704 4.350 -0.000 0.000 0.297 89 T C -1.571 173.158 174.700 0.049 0.000 1.029 89 T CA -1.327 60.770 62.100 -0.005 0.000 1.104 89 T CB 1.230 70.129 68.868 0.051 0.000 0.964 89 T HN 0.066 nan 8.240 nan 0.000 0.532 90 P HA 0.485 nan 4.420 nan 0.000 0.278 90 P C -0.631 176.758 177.300 0.147 0.000 1.266 90 P CA -0.804 62.381 63.100 0.142 0.000 0.807 90 P CB 0.460 32.296 31.700 0.226 0.000 1.094 91 A N 1.289 124.169 122.820 0.100 0.000 2.462 91 A HA 0.384 4.704 4.320 -0.000 0.000 0.243 91 A C 0.385 178.016 177.584 0.079 0.000 1.076 91 A CA 0.092 52.174 52.037 0.075 0.000 0.773 91 A CB -0.255 18.774 19.000 0.049 0.000 1.010 91 A HN 0.590 nan 8.150 nan 0.000 0.493 92 R N 0.486 121.008 120.500 0.037 0.000 2.698 92 R HA 0.645 4.984 4.340 -0.000 0.000 0.275 92 R C -1.323 174.936 176.300 -0.068 0.000 1.001 92 R CA -0.259 55.825 56.100 -0.027 0.000 0.896 92 R CB 2.169 32.436 30.300 -0.056 0.000 1.218 92 R HN 1.056 nan 8.270 nan 0.000 0.462 93 A N 1.851 124.594 122.820 -0.129 0.000 2.449 93 A HA 0.603 4.923 4.320 -0.000 0.000 0.302 93 A C -1.615 175.849 177.584 -0.201 0.000 1.048 93 A CA -0.585 51.371 52.037 -0.135 0.000 0.708 93 A CB 1.715 20.643 19.000 -0.120 0.000 1.274 93 A HN 0.732 nan 8.150 nan 0.000 0.410 94 C N 2.877 122.089 119.300 -0.146 0.000 2.364 94 C HA 0.822 5.282 4.460 -0.000 0.000 0.324 94 C C -0.558 174.357 174.990 -0.125 0.000 1.234 94 C CA 0.028 58.965 59.018 -0.135 0.000 1.417 94 C CB -0.079 27.681 27.740 0.032 0.000 2.101 94 C HN 1.479 nan 8.230 nan 0.000 0.466 95 V N 2.933 122.770 119.914 -0.129 0.000 3.007 95 V HA 0.644 4.764 4.120 -0.000 0.000 0.311 95 V C -0.644 175.460 176.094 0.017 0.000 1.120 95 V CA -0.621 61.645 62.300 -0.057 0.000 0.980 95 V CB 1.806 33.618 31.823 -0.018 0.000 1.033 95 V HN 0.876 nan 8.190 nan 0.000 0.429 96 E N 1.557 121.769 120.200 0.021 0.000 2.167 96 E HA 0.695 5.045 4.350 -0.000 0.000 0.284 96 E C -0.469 176.178 176.600 0.078 0.000 1.016 96 E CA -0.230 56.196 56.400 0.044 0.000 0.817 96 E CB 1.356 31.060 29.700 0.005 0.000 1.080 96 E HN 1.279 nan 8.360 nan 0.000 0.397 97 A N 5.288 128.170 122.820 0.103 0.000 2.513 97 A HA 0.384 4.704 4.320 -0.000 0.000 0.296 97 A C -0.732 176.884 177.584 0.054 0.000 1.052 97 A CA -0.825 51.256 52.037 0.074 0.000 0.714 97 A CB 1.065 20.117 19.000 0.086 0.000 1.279 97 A HN 0.678 nan 8.150 nan 0.000 0.397 98 R N 1.155 121.669 120.500 0.024 0.000 2.694 98 R HA 0.554 4.894 4.340 -0.000 0.000 0.268 98 R C -0.497 175.812 176.300 0.015 0.000 1.061 98 R CA -0.024 56.090 56.100 0.023 0.000 1.133 98 R CB 0.330 30.632 30.300 0.003 0.000 1.020 98 R HN 0.641 nan 8.270 nan 0.000 0.475 99 L N 0.049 121.300 121.223 0.048 0.000 2.267 99 L HA 0.413 4.753 4.340 -0.000 0.000 0.264 99 L C 1.389 178.280 176.870 0.035 0.000 1.021 99 L CA -0.761 54.132 54.840 0.088 0.000 0.861 99 L CB 1.025 43.225 42.059 0.236 0.000 1.443 99 L HN 0.681 nan 8.230 nan 0.000 0.475 100 A N -0.295 122.573 122.820 0.081 0.000 2.024 100 A HA -0.007 4.313 4.320 -0.000 0.000 0.220 100 A C 0.889 178.221 177.584 -0.419 0.000 1.164 100 A CA 1.218 53.188 52.037 -0.111 0.000 0.643 100 A CB -0.337 18.673 19.000 0.017 0.000 0.806 100 A HN 0.555 nan 8.150 nan 0.000 0.451 101 R N -1.557 118.528 120.500 -0.691 0.000 2.803 101 R HA 0.335 4.675 4.340 -0.000 0.000 0.276 101 R C -2.326 173.738 176.300 -0.394 0.000 0.978 101 R CA -2.008 53.623 56.100 -0.782 0.000 0.939 101 R CB 0.856 30.224 30.300 -1.553 0.000 1.179 101 R HN 0.016 nan 8.270 nan 0.000 0.472 102 P HA -0.082 nan 4.420 nan 0.000 0.219 102 P C 0.323 177.588 177.300 -0.058 0.000 1.150 102 P CA 1.202 64.232 63.100 -0.117 0.000 0.814 102 P CB 0.495 32.137 31.700 -0.096 0.000 0.787 103 E N -1.159 118.985 120.200 -0.093 0.000 2.204 103 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 103 E C 0.417 177.141 176.600 0.208 0.000 0.990 103 E CA 0.592 57.012 56.400 0.034 0.000 0.821 103 E CB -0.622 29.098 29.700 0.033 0.000 0.750 103 E HN 0.312 nan 8.360 nan 0.000 0.477 104 W N 1.268 122.568 121.300 0.001 0.000 2.303 104 W HA 0.164 4.824 4.660 -0.000 0.000 0.318 104 W C 1.044 177.566 176.519 0.006 0.000 1.362 104 W CA -0.336 57.010 57.345 0.002 0.000 1.234 104 W CB 0.132 29.589 29.460 -0.005 0.000 1.248 104 W HN 0.049 nan 8.180 nan 0.000 0.546 105 R N 1.559 122.185 120.500 0.210 0.000 2.373 105 R HA 0.281 4.621 4.340 -0.000 0.000 0.221 105 R C -0.396 175.961 176.300 0.095 0.000 0.893 105 R CA -0.042 56.133 56.100 0.125 0.000 1.049 105 R CB 1.091 31.445 30.300 0.090 0.000 1.119 105 R HN 0.193 nan 8.270 nan 0.000 0.535 106 V N 0.746 120.707 119.914 0.077 0.000 2.969 106 V HA 0.325 4.445 4.120 -0.000 0.000 0.304 106 V C -1.949 174.155 176.094 0.016 0.000 1.192 106 V CA -0.707 61.620 62.300 0.045 0.000 0.962 106 V CB 2.590 34.417 31.823 0.007 0.000 1.045 106 V HN 0.130 nan 8.190 nan 0.000 0.428 107 E N 4.835 125.077 120.200 0.071 0.000 2.292 107 E HA 0.665 5.015 4.350 -0.000 0.000 0.272 107 E C -1.724 174.947 176.600 0.118 0.000 0.881 107 E CA -0.660 55.780 56.400 0.068 0.000 0.754 107 E CB 2.072 31.835 29.700 0.105 0.000 1.201 107 E HN 0.698 nan 8.360 nan 0.000 0.425 108 I N 3.868 124.468 120.570 0.050 0.000 2.436 108 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 108 I C -0.472 175.690 176.117 0.076 0.000 1.010 108 I CA -0.817 60.508 61.300 0.042 0.000 1.098 108 I CB 1.852 39.856 38.000 0.007 0.000 1.266 108 I HN 0.297 nan 8.210 nan 0.000 0.434 109 K N 7.151 127.614 120.400 0.106 0.000 2.235 109 K HA 0.596 4.916 4.320 -0.000 0.000 0.266 109 K C -1.236 175.436 176.600 0.120 0.000 0.980 109 K CA -0.565 55.799 56.287 0.128 0.000 0.849 109 K CB 1.356 33.973 32.500 0.195 0.000 1.098 109 K HN 0.468 nan 8.250 nan 0.000 0.445 110 I N 3.022 123.670 120.570 0.130 0.000 2.530 110 I HA 0.278 4.447 4.170 -0.000 0.000 0.297 110 I C -0.227 175.953 176.117 0.106 0.000 1.011 110 I CA -0.622 60.758 61.300 0.134 0.000 1.107 110 I CB 2.012 40.100 38.000 0.146 0.000 1.285 110 I HN 0.622 nan 8.210 nan 0.000 0.436 111 T N 4.890 119.476 114.554 0.054 0.000 2.812 111 T HA 0.781 5.131 4.350 -0.000 0.000 0.282 111 T C -0.151 174.490 174.700 -0.100 0.000 0.990 111 T CA -0.456 61.578 62.100 -0.109 0.000 0.960 111 T CB 2.014 70.805 68.868 -0.127 0.000 0.948 111 T HN 0.779 nan 8.240 nan 0.000 0.438 112 A N 2.422 125.146 122.820 -0.160 0.000 2.524 112 A HA 0.973 5.293 4.320 -0.000 0.000 0.286 112 A C -0.548 176.980 177.584 -0.094 0.000 1.203 112 A CA -0.815 51.179 52.037 -0.071 0.000 0.736 112 A CB 1.122 20.118 19.000 -0.007 0.000 1.322 112 A HN 0.870 nan 8.150 nan 0.000 0.424 113 V N -2.029 117.881 119.914 -0.007 0.000 3.019 113 V HA 0.646 4.765 4.120 -0.000 0.000 0.317 113 V C -0.053 176.051 176.094 0.017 0.000 1.094 113 V CA -1.064 61.241 62.300 0.009 0.000 1.000 113 V CB 1.375 33.228 31.823 0.049 0.000 1.060 113 V HN 0.936 nan 8.190 nan 0.000 0.443 114 K N 0.826 121.222 120.400 -0.007 0.000 2.126 114 K HA 0.432 4.752 4.320 -0.000 0.000 0.257 114 K C 0.234 176.772 176.600 -0.104 0.000 1.007 114 K CA -0.608 55.644 56.287 -0.057 0.000 0.928 114 K CB 0.846 33.329 32.500 -0.027 0.000 1.013 114 K HN 0.722 nan 8.250 nan 0.000 0.473 115 R N 0.000 120.368 120.500 -0.219 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 55.930 56.100 -0.283 0.000 0.921 115 R CB 0.000 30.111 30.300 -0.314 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535