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 2jju_1_B DATA FIRST_RESID 3 DATA SEQUENCE ELQVIQPEKS VSVAAGESAT LRcAMTSLIP VGPIMWFRGA GAGRELIYNQ DATA SEQUENCE KEGHFPRVTT VSELTKRNNL DFSISISNIT PADAGTYYcV KFRKGXXDDV DATA SEQUENCE EFKSGAGTEL SVRA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.653 176.600 0.088 0.000 1.382 3 E CA 0.000 56.450 56.400 0.083 0.000 0.976 3 E CB 0.000 29.742 29.700 0.070 0.000 0.812 4 L N 3.096 124.412 121.223 0.154 0.000 2.559 4 L HA 0.074 4.415 4.340 0.002 0.000 0.282 4 L C -0.753 176.167 176.870 0.083 0.000 1.232 4 L CA 0.576 55.502 54.840 0.144 0.000 0.885 4 L CB 0.248 42.450 42.059 0.239 0.000 1.131 4 L HN 0.463 nan 8.230 nan 0.000 0.498 5 Q N 4.195 124.024 119.800 0.048 0.000 2.387 5 Q HA 0.484 4.825 4.340 0.002 0.000 0.273 5 Q C -1.116 174.893 176.000 0.016 0.000 1.089 5 Q CA -0.743 55.066 55.803 0.011 0.000 0.824 5 Q CB 2.359 31.101 28.738 0.006 0.000 1.367 5 Q HN 0.491 nan 8.270 nan 0.000 0.443 6 V N 2.741 122.649 119.914 -0.010 0.000 2.398 6 V HA 0.475 4.596 4.120 0.002 0.000 0.286 6 V C -0.016 176.077 176.094 -0.002 0.000 1.026 6 V CA -0.522 61.769 62.300 -0.015 0.000 0.868 6 V CB 1.117 32.907 31.823 -0.056 0.000 0.982 6 V HN 0.570 nan 8.190 nan 0.000 0.443 7 I N 4.808 125.389 120.570 0.020 0.000 2.355 7 I HA 0.412 4.583 4.170 0.002 0.000 0.288 7 I C -0.060 176.081 176.117 0.041 0.000 0.999 7 I CA -0.248 61.070 61.300 0.030 0.000 1.163 7 I CB 1.407 39.433 38.000 0.042 0.000 1.316 7 I HN 0.574 nan 8.210 nan 0.000 0.454 8 Q N 7.906 127.729 119.800 0.038 0.000 2.462 8 Q HA 0.273 4.614 4.340 0.002 0.000 0.247 8 Q C -1.654 174.382 176.000 0.059 0.000 1.044 8 Q CA -1.680 54.163 55.803 0.066 0.000 0.803 8 Q CB 1.813 30.589 28.738 0.063 0.000 1.190 8 Q HN 0.449 nan 8.270 nan 0.000 0.507 9 P HA -0.099 nan 4.420 nan 0.000 0.223 9 P C -0.309 177.012 177.300 0.036 0.000 1.151 9 P CA 0.839 63.964 63.100 0.042 0.000 0.787 9 P CB 0.613 32.336 31.700 0.040 0.000 0.788 10 E N -0.231 119.995 120.200 0.043 0.000 2.191 10 E HA 0.194 4.545 4.350 0.002 0.000 0.278 10 E C 1.104 177.721 176.600 0.029 0.000 0.972 10 E CA -0.460 55.958 56.400 0.030 0.000 0.804 10 E CB 1.084 30.798 29.700 0.023 0.000 1.110 10 E HN -0.194 nan 8.360 nan 0.000 0.394 11 K N 0.578 120.989 120.400 0.018 0.000 2.211 11 K HA 0.143 4.464 4.320 0.002 0.000 0.201 11 K C 0.307 176.914 176.600 0.011 0.000 1.052 11 K CA 0.359 56.654 56.287 0.014 0.000 0.973 11 K CB 0.486 32.994 32.500 0.013 0.000 0.766 11 K HN 0.305 nan 8.250 nan 0.000 0.466 12 S N -0.022 115.683 115.700 0.008 0.000 2.533 12 S HA 0.497 4.968 4.470 0.002 0.000 0.271 12 S C -1.602 172.993 174.600 -0.008 0.000 1.143 12 S CA -0.686 57.516 58.200 0.003 0.000 0.891 12 S CB 1.531 64.734 63.200 0.006 0.000 1.105 12 S HN -0.160 nan 8.310 nan 0.000 0.468 13 V N 3.679 123.580 119.914 -0.021 0.000 2.638 13 V HA 0.815 4.936 4.120 0.002 0.000 0.306 13 V C -0.491 175.579 176.094 -0.040 0.000 1.052 13 V CA -0.578 61.698 62.300 -0.041 0.000 0.885 13 V CB 1.886 33.664 31.823 -0.075 0.000 0.999 13 V HN 1.003 nan 8.190 nan 0.000 0.424 14 S N 3.584 119.262 115.700 -0.036 0.000 2.549 14 S HA 0.952 5.423 4.470 0.002 0.000 0.280 14 S C -0.849 173.729 174.600 -0.036 0.000 1.109 14 S CA -0.650 57.531 58.200 -0.031 0.000 0.905 14 S CB 2.026 65.216 63.200 -0.016 0.000 1.081 14 S HN 1.490 nan 8.310 nan 0.000 0.477 15 V N -1.064 118.828 119.914 -0.037 0.000 3.130 15 V HA 0.998 5.119 4.120 0.002 0.000 0.310 15 V C 0.166 176.243 176.094 -0.028 0.000 1.158 15 V CA -1.003 61.275 62.300 -0.038 0.000 1.029 15 V CB 0.993 32.784 31.823 -0.052 0.000 1.057 15 V HN 1.535 nan 8.190 nan 0.000 0.436 16 A N 1.716 124.522 122.820 -0.025 0.000 2.445 16 A HA 0.744 5.065 4.320 0.002 0.000 0.242 16 A C 0.893 178.466 177.584 -0.020 0.000 1.075 16 A CA 0.236 52.262 52.037 -0.019 0.000 0.777 16 A CB -0.022 18.968 19.000 -0.017 0.000 1.013 16 A HN 2.453 nan 8.150 nan 0.000 0.493 17 A N 0.903 123.714 122.820 -0.014 0.000 2.546 17 A HA 0.463 4.784 4.320 0.002 0.000 0.243 17 A C 1.673 179.248 177.584 -0.014 0.000 1.063 17 A CA 0.906 52.935 52.037 -0.012 0.000 0.757 17 A CB -0.817 18.180 19.000 -0.006 0.000 0.991 17 A HN 2.771 nan 8.150 nan 0.000 0.503 18 G N 1.184 109.974 108.800 -0.017 0.000 2.199 18 G HA2 -0.192 3.769 3.960 0.002 0.000 0.254 18 G HA3 -0.192 3.769 3.960 0.002 0.000 0.254 18 G C 0.163 175.047 174.900 -0.026 0.000 0.982 18 G CA 0.431 45.520 45.100 -0.018 0.000 0.632 18 G HN 0.814 nan 8.290 nan 0.000 0.529 19 E N 0.835 121.016 120.200 -0.031 0.000 2.345 19 E HA 0.539 4.890 4.350 0.002 0.000 0.259 19 E C 0.398 176.966 176.600 -0.054 0.000 1.117 19 E CA -0.075 56.301 56.400 -0.039 0.000 0.913 19 E CB 1.059 30.736 29.700 -0.039 0.000 1.057 19 E HN 0.227 nan 8.360 nan 0.000 0.432 20 S N -0.023 115.640 115.700 -0.062 0.000 2.617 20 S HA 0.541 5.012 4.470 0.002 0.000 0.269 20 S C -0.252 174.287 174.600 -0.101 0.000 1.292 20 S CA -0.636 57.513 58.200 -0.084 0.000 1.010 20 S CB 1.190 64.340 63.200 -0.082 0.000 0.944 20 S HN 0.549 nan 8.310 nan 0.000 0.536 21 A N 1.689 124.425 122.820 -0.140 0.000 2.386 21 A HA 0.698 5.019 4.320 0.002 0.000 0.311 21 A C -0.383 177.079 177.584 -0.204 0.000 1.068 21 A CA -0.699 51.241 52.037 -0.162 0.000 0.743 21 A CB 1.148 20.034 19.000 -0.190 0.000 1.258 21 A HN 0.607 nan 8.150 nan 0.000 0.429 22 T N 2.766 117.214 114.554 -0.176 0.000 2.767 22 T HA 0.547 4.898 4.350 0.002 0.000 0.284 22 T C -0.455 174.126 174.700 -0.198 0.000 0.973 22 T CA -0.024 61.963 62.100 -0.188 0.000 0.996 22 T CB 0.261 69.055 68.868 -0.124 0.000 0.927 22 T HN 0.430 nan 8.240 nan 0.000 0.456 23 L N 4.097 125.151 121.223 -0.283 0.000 2.298 23 L HA 0.516 4.857 4.340 0.002 0.000 0.284 23 L C 0.607 177.462 176.870 -0.025 0.000 1.013 23 L CA -0.826 53.866 54.840 -0.247 0.000 0.824 23 L CB 1.144 42.835 42.059 -0.613 0.000 1.221 23 L HN 0.354 nan 8.230 nan 0.000 0.418 24 R N 1.879 122.458 120.500 0.130 0.000 2.404 24 R HA 0.639 4.980 4.340 0.002 0.000 0.291 24 R C -0.862 175.643 176.300 0.342 0.000 1.025 24 R CA -0.387 55.830 56.100 0.195 0.000 0.991 24 R CB 1.961 32.320 30.300 0.099 0.000 1.053 24 R HN 0.646 nan 8.270 nan 0.000 0.479 25 c N 1.417 120.211 118.600 0.324 0.000 3.090 25 c HA 0.794 5.365 4.570 0.002 0.000 0.347 25 c C -1.353 172.873 174.090 0.225 0.000 1.147 25 c CA -0.216 56.258 56.329 0.243 0.000 1.305 25 c CB 1.372 44.003 42.510 0.202 0.000 1.692 25 c HN 0.927 nan 8.230 nan 0.000 0.506 26 A N 6.235 129.160 122.820 0.175 0.000 2.539 26 A HA 0.913 5.234 4.320 0.002 0.000 0.296 26 A C -1.025 176.674 177.584 0.191 0.000 1.073 26 A CA -0.554 51.612 52.037 0.215 0.000 0.700 26 A CB 1.487 20.562 19.000 0.126 0.000 1.296 26 A HN 0.820 nan 8.150 nan 0.000 0.405 27 M N 1.443 121.200 119.600 0.262 0.000 2.423 27 M HA 0.305 4.786 4.480 0.002 0.000 0.335 27 M C 1.356 177.734 176.300 0.130 0.000 1.177 27 M CA -0.168 55.227 55.300 0.159 0.000 1.038 27 M CB 1.000 33.699 32.600 0.165 0.000 1.641 27 M HN 0.931 nan 8.290 nan 0.000 0.455 28 T N -2.622 111.985 114.554 0.089 0.000 3.100 28 T HA 0.127 4.478 4.350 0.002 0.000 0.253 28 T C 0.675 175.418 174.700 0.072 0.000 1.118 28 T CA 0.147 62.291 62.100 0.072 0.000 1.058 28 T CB 0.126 69.027 68.868 0.054 0.000 0.953 28 T HN 0.571 nan 8.240 nan 0.000 0.515 29 S N -0.902 114.847 115.700 0.083 0.000 2.570 29 S HA 0.565 5.036 4.470 0.002 0.000 0.270 29 S C -0.016 174.631 174.600 0.078 0.000 1.149 29 S CA -0.854 57.388 58.200 0.071 0.000 0.837 29 S CB 1.165 64.401 63.200 0.060 0.000 1.124 29 S HN 0.227 nan 8.310 nan 0.000 0.465 30 L N 2.248 123.509 121.223 0.064 0.000 2.558 30 L HA 0.368 4.709 4.340 0.002 0.000 0.225 30 L C -0.219 176.663 176.870 0.019 0.000 1.128 30 L CA 0.450 55.327 54.840 0.061 0.000 0.868 30 L CB 0.055 42.149 42.059 0.058 0.000 1.006 30 L HN 0.465 nan 8.230 nan 0.000 0.454 31 I N 0.550 121.120 120.570 0.001 0.000 2.509 31 I HA 0.375 4.546 4.170 0.002 0.000 0.293 31 I C -2.187 173.878 176.117 -0.088 0.000 1.020 31 I CA -2.482 58.792 61.300 -0.045 0.000 1.088 31 I CB 1.613 39.597 38.000 -0.026 0.000 1.267 31 I HN -0.211 nan 8.210 nan 0.000 0.430 32 P HA 0.139 nan 4.420 nan 0.000 0.274 32 P C -0.299 176.894 177.300 -0.178 0.000 1.237 32 P CA -0.184 62.762 63.100 -0.257 0.000 0.793 32 P CB 0.937 32.340 31.700 -0.494 0.000 0.977 33 V N -1.422 118.423 119.914 -0.114 0.000 2.811 33 V HA 0.767 4.888 4.120 0.002 0.000 0.302 33 V C 0.413 176.467 176.094 -0.067 0.000 1.063 33 V CA 0.403 62.666 62.300 -0.062 0.000 1.088 33 V CB -0.156 31.649 31.823 -0.030 0.000 0.982 33 V HN 1.048 nan 8.190 nan 0.000 0.485 34 G N 3.651 112.433 108.800 -0.029 0.000 2.347 34 G HA2 0.405 4.366 3.960 0.002 0.000 0.303 34 G HA3 0.405 4.366 3.960 0.002 0.000 0.303 34 G C -3.496 171.411 174.900 0.012 0.000 1.481 34 G CA -0.374 44.728 45.100 0.003 0.000 0.914 34 G HN 0.800 nan 8.290 nan 0.000 0.638 35 P HA 0.595 nan 4.420 nan 0.000 0.276 35 P C -0.661 176.641 177.300 0.002 0.000 1.244 35 P CA -0.386 62.714 63.100 0.000 0.000 0.801 35 P CB 1.353 33.028 31.700 -0.042 0.000 1.006 36 I N 2.138 122.641 120.570 -0.112 0.000 2.385 36 I HA 0.376 4.547 4.170 0.002 0.000 0.294 36 I C 0.792 176.893 176.117 -0.027 0.000 0.988 36 I CA -0.128 61.068 61.300 -0.174 0.000 1.265 36 I CB 0.627 38.226 38.000 -0.669 0.000 1.388 36 I HN 0.224 nan 8.210 nan 0.000 0.480 37 M N 4.007 123.607 119.600 -0.000 0.000 2.619 37 M HA 0.450 4.931 4.480 0.002 0.000 0.297 37 M C -1.634 174.585 176.300 -0.134 0.000 1.229 37 M CA -0.610 54.632 55.300 -0.096 0.000 0.860 37 M CB 2.339 34.783 32.600 -0.260 0.000 1.741 37 M HN 0.380 nan 8.290 nan 0.000 0.462 38 W N 0.944 122.105 121.300 -0.231 0.000 2.666 38 W HA 0.679 5.340 4.660 0.002 0.000 0.334 38 W C -1.338 174.939 176.519 -0.404 0.000 1.051 38 W CA -0.029 57.244 57.345 -0.119 0.000 1.224 38 W CB 1.364 30.849 29.460 0.041 0.000 1.405 38 W HN 0.340 nan 8.180 nan 0.000 0.513 39 F N 1.321 121.524 119.950 0.422 0.000 2.577 39 F HA 0.504 5.031 4.527 0.001 0.000 0.318 39 F C 0.100 176.010 175.800 0.184 0.000 1.065 39 F CA -1.471 56.683 58.000 0.257 0.000 0.929 39 F CB 1.874 40.984 39.000 0.183 0.000 1.237 39 F HN 0.081 nan 8.300 nan 0.000 0.468 40 R N 1.523 122.109 120.500 0.144 0.000 2.207 40 R HA 0.626 4.967 4.340 0.002 0.000 0.334 40 R C -0.099 176.235 176.300 0.057 0.000 1.013 40 R CA 0.119 56.093 56.100 -0.210 0.000 0.858 40 R CB 0.621 30.618 30.300 -0.505 0.000 1.094 40 R HN 0.988 nan 8.270 nan 0.000 0.457 41 G N 1.936 110.845 108.800 0.182 0.000 2.699 41 G HA2 -0.020 3.941 3.960 0.002 0.000 0.686 41 G HA3 -0.020 3.941 3.960 0.002 0.000 0.686 41 G C -0.205 174.703 174.900 0.013 0.000 1.301 41 G CA -0.289 44.914 45.100 0.172 0.000 0.816 41 G HN 0.797 nan 8.290 nan 0.000 0.595 42 A N 0.153 122.843 122.820 -0.217 0.000 2.585 42 A HA 0.778 5.099 4.320 0.002 0.000 0.266 42 A C 1.335 178.746 177.584 -0.288 0.000 1.178 42 A CA 1.346 53.087 52.037 -0.493 0.000 0.966 42 A CB 0.068 18.549 19.000 -0.865 0.000 1.170 42 A HN 2.305 nan 8.150 nan 0.000 0.558 43 G N -1.829 106.869 108.800 -0.169 0.000 2.588 43 G HA2 0.451 4.412 3.960 0.002 0.000 0.281 43 G HA3 0.451 4.412 3.960 0.002 0.000 0.281 43 G C 1.146 175.967 174.900 -0.132 0.000 1.236 43 G CA 0.149 45.173 45.100 -0.126 0.000 0.969 43 G HN 0.603 nan 8.290 nan 0.000 0.504 44 A N -0.704 122.057 122.820 -0.099 0.000 1.978 44 A HA 0.090 4.411 4.320 0.002 0.000 0.220 44 A C 2.256 179.802 177.584 -0.064 0.000 1.170 44 A CA 2.038 54.023 52.037 -0.087 0.000 0.636 44 A CB -0.551 18.413 19.000 -0.059 0.000 0.810 44 A HN 1.119 nan 8.150 nan 0.000 0.448 45 G N 0.041 108.815 108.800 -0.044 0.000 3.262 45 G HA2 0.225 4.186 3.960 0.002 0.000 0.228 45 G HA3 0.225 4.186 3.960 0.002 0.000 0.228 45 G C 0.634 175.535 174.900 0.001 0.000 1.197 45 G CA -0.023 45.069 45.100 -0.014 0.000 0.819 45 G HN 0.810 nan 8.290 nan 0.000 0.531 46 R N 0.063 120.545 120.500 -0.029 0.000 2.756 46 R HA 0.214 4.555 4.340 0.002 0.000 0.264 46 R C -0.424 175.955 176.300 0.131 0.000 1.026 46 R CA -0.198 55.912 56.100 0.017 0.000 1.121 46 R CB 0.733 30.982 30.300 -0.086 0.000 0.999 46 R HN 0.160 nan 8.270 nan 0.000 0.449 47 E N 2.501 122.820 120.200 0.199 0.000 2.156 47 E HA 0.129 4.480 4.350 0.002 0.000 0.279 47 E C -1.014 175.795 176.600 0.349 0.000 0.965 47 E CA -1.056 55.478 56.400 0.224 0.000 0.789 47 E CB 1.113 30.892 29.700 0.131 0.000 1.098 47 E HN 0.481 nan 8.360 nan 0.000 0.397 48 L N 6.344 127.762 121.223 0.324 0.000 2.418 48 L HA 0.053 4.394 4.340 0.002 0.000 0.274 48 L C 0.309 177.226 176.870 0.079 0.000 1.135 48 L CA 0.398 55.309 54.840 0.118 0.000 0.870 48 L CB 0.522 42.665 42.059 0.140 0.000 1.154 48 L HN 0.735 nan 8.230 nan 0.000 0.462 49 I N 5.230 125.774 120.570 -0.045 0.000 3.339 49 I HA 0.154 4.325 4.170 0.002 0.000 0.285 49 I C -0.368 175.613 176.117 -0.227 0.000 1.201 49 I CA 0.383 61.709 61.300 0.043 0.000 1.434 49 I CB -0.419 37.699 38.000 0.196 0.000 1.152 49 I HN 0.638 nan 8.210 nan 0.000 0.443 50 Y N 1.060 120.944 120.300 -0.693 0.000 2.521 50 Y HA 0.454 5.005 4.550 0.001 0.000 0.328 50 Y C -1.354 174.022 175.900 -0.872 0.000 1.151 50 Y CA -1.403 55.994 58.100 -1.171 0.000 1.054 50 Y CB 1.137 39.339 38.460 -0.429 0.000 1.338 50 Y HN -0.026 nan 8.280 nan 0.000 0.453 51 N N 4.336 122.014 118.700 -1.703 0.000 2.461 51 N HA 0.179 4.920 4.740 0.002 0.000 0.284 51 N C 0.183 175.181 175.510 -0.853 0.000 1.049 51 N CA -0.418 52.136 53.050 -0.827 0.000 0.889 51 N CB 2.073 40.350 38.487 -0.349 0.000 1.365 51 N HN 0.958 nan 8.380 nan 0.000 0.499 52 Q N 2.906 122.441 119.800 -0.441 0.000 2.135 52 Q HA -0.195 4.146 4.340 0.002 0.000 0.204 52 Q C 1.218 177.192 176.000 -0.044 0.000 0.981 52 Q CA 1.595 57.351 55.803 -0.077 0.000 0.856 52 Q CB 0.207 29.043 28.738 0.163 0.000 0.902 52 Q HN 0.658 nan 8.270 nan 0.000 0.425 53 K N 0.118 120.472 120.400 -0.077 0.000 2.025 53 K HA -0.127 4.194 4.320 0.002 0.000 0.207 53 K C 0.082 176.677 176.600 -0.009 0.000 1.049 53 K CA 1.524 57.792 56.287 -0.032 0.000 0.933 53 K CB 0.251 32.714 32.500 -0.061 0.000 0.714 53 K HN 0.425 nan 8.250 nan 0.000 0.438 54 E N -2.511 117.686 120.200 -0.004 0.000 2.409 54 E HA 0.458 4.809 4.350 0.002 0.000 0.280 54 E C -0.884 175.768 176.600 0.087 0.000 1.079 54 E CA -0.819 55.597 56.400 0.027 0.000 0.840 54 E CB 1.310 31.010 29.700 0.001 0.000 1.309 54 E HN 0.205 nan 8.360 nan 0.000 0.447 55 G N 0.359 109.157 108.800 -0.004 0.000 2.497 55 G HA2 0.057 4.018 3.960 0.002 0.000 0.686 55 G HA3 0.057 4.018 3.960 0.002 0.000 0.686 55 G C -1.816 172.813 174.900 -0.451 0.000 1.288 55 G CA -0.456 44.506 45.100 -0.230 0.000 0.899 55 G HN 0.905 nan 8.290 nan 0.000 0.608 56 H N -0.516 118.017 119.070 -0.895 0.000 2.551 56 H HA 0.721 5.278 4.556 0.002 0.000 0.321 56 H C -0.672 174.114 175.328 -0.904 0.000 1.028 56 H CA -1.225 54.451 56.048 -0.621 0.000 1.215 56 H CB 0.458 30.024 29.762 -0.327 0.000 1.414 56 H HN 0.453 nan 8.280 nan 0.000 0.480 57 F N 7.183 127.004 119.950 -0.215 0.000 2.584 57 F HA 0.266 4.794 4.527 0.002 0.000 0.328 57 F C -1.727 173.957 175.800 -0.193 0.000 1.407 57 F CA -1.866 56.053 58.000 -0.135 0.000 1.145 57 F CB 1.298 40.349 39.000 0.085 0.000 1.440 57 F HN 0.506 nan 8.300 nan 0.000 0.580 58 P HA -0.140 nan 4.420 nan 0.000 0.220 58 P C 1.163 178.431 177.300 -0.053 0.000 1.148 58 P CA 1.216 64.192 63.100 -0.208 0.000 0.803 58 P CB 0.263 31.802 31.700 -0.269 0.000 0.782 59 R N -0.498 119.991 120.500 -0.018 0.000 2.307 59 R HA 0.136 4.477 4.340 0.002 0.000 0.199 59 R C 0.327 176.613 176.300 -0.024 0.000 1.000 59 R CA 0.218 56.312 56.100 -0.011 0.000 1.023 59 R CB 0.021 30.324 30.300 0.005 0.000 0.908 59 R HN 0.109 nan 8.270 nan 0.000 0.473 60 V N 1.439 121.358 119.914 0.008 0.000 2.459 60 V HA 0.248 4.369 4.120 0.002 0.000 0.295 60 V C 0.076 176.126 176.094 -0.072 0.000 1.029 60 V CA -0.722 61.541 62.300 -0.060 0.000 0.874 60 V CB 1.757 33.567 31.823 -0.022 0.000 0.985 60 V HN 0.189 nan 8.190 nan 0.000 0.438 61 T N -0.033 114.433 114.554 -0.146 0.000 2.861 61 T HA 0.576 4.927 4.350 0.002 0.000 0.287 61 T C -0.137 174.439 174.700 -0.206 0.000 1.003 61 T CA -0.616 61.407 62.100 -0.129 0.000 0.977 61 T CB 1.536 70.354 68.868 -0.082 0.000 0.996 61 T HN 0.774 nan 8.240 nan 0.000 0.448 62 T N 0.454 114.891 114.554 -0.195 0.000 2.907 62 T HA 0.335 4.686 4.350 0.002 0.000 0.298 62 T C 1.463 176.085 174.700 -0.130 0.000 1.017 62 T CA -0.716 61.263 62.100 -0.202 0.000 1.118 62 T CB 0.969 69.739 68.868 -0.163 0.000 0.948 62 T HN 0.407 nan 8.240 nan 0.000 0.531 63 V N 2.419 122.259 119.914 -0.123 0.000 2.358 63 V HA -0.037 4.084 4.120 0.002 0.000 0.246 63 V C 1.654 177.698 176.094 -0.083 0.000 1.047 63 V CA 1.434 63.678 62.300 -0.094 0.000 1.035 63 V CB -0.547 31.228 31.823 -0.081 0.000 0.658 63 V HN 0.959 nan 8.190 nan 0.000 0.452 64 S N -0.765 114.875 115.700 -0.100 0.000 2.651 64 S HA 0.416 4.887 4.470 0.002 0.000 0.291 64 S C -0.246 174.300 174.600 -0.089 0.000 1.141 64 S CA -0.438 57.702 58.200 -0.101 0.000 1.027 64 S CB 1.764 64.880 63.200 -0.140 0.000 1.043 64 S HN 0.452 nan 8.310 nan 0.000 0.530 65 E N 1.575 121.736 120.200 -0.065 0.000 2.166 65 E HA 0.155 4.506 4.350 0.002 0.000 0.279 65 E C 0.440 177.015 176.600 -0.042 0.000 1.095 65 E CA 0.032 56.411 56.400 -0.035 0.000 0.888 65 E CB -0.125 29.564 29.700 -0.018 0.000 1.041 65 E HN 0.553 nan 8.360 nan 0.000 0.414 66 L N 3.057 124.273 121.223 -0.011 0.000 2.291 66 L HA -0.095 4.246 4.340 0.002 0.000 0.214 66 L C 1.839 178.738 176.870 0.048 0.000 1.120 66 L CA 1.471 56.317 54.840 0.010 0.000 0.799 66 L CB -0.611 41.528 42.059 0.134 0.000 0.925 66 L HN 0.609 nan 8.230 nan 0.000 0.446 67 T N -3.398 111.184 114.554 0.046 0.000 3.148 67 T HA -0.065 4.286 4.350 0.002 0.000 0.253 67 T C 0.882 175.598 174.700 0.027 0.000 1.134 67 T CA -0.097 62.031 62.100 0.047 0.000 1.051 67 T CB -0.037 68.859 68.868 0.046 0.000 0.959 67 T HN 0.120 nan 8.240 nan 0.000 0.525 68 K N 1.859 122.264 120.400 0.008 0.000 2.382 68 K HA 0.200 4.521 4.320 0.002 0.000 0.275 68 K C 0.403 177.006 176.600 0.005 0.000 1.009 68 K CA -0.700 55.587 56.287 -0.000 0.000 0.970 68 K CB 0.556 33.045 32.500 -0.018 0.000 0.934 68 K HN 0.182 nan 8.250 nan 0.000 0.479 69 R N 3.246 123.752 120.500 0.009 0.000 2.585 69 R HA -0.088 4.253 4.340 0.002 0.000 0.275 69 R C -0.198 176.108 176.300 0.010 0.000 1.018 69 R CA 0.761 56.870 56.100 0.015 0.000 1.072 69 R CB 0.062 30.369 30.300 0.013 0.000 0.953 69 R HN 0.905 nan 8.270 nan 0.000 0.419 70 N N 0.521 119.234 118.700 0.022 0.000 2.828 70 N HA -0.296 4.445 4.740 0.002 0.000 0.248 70 N C -1.035 174.483 175.510 0.012 0.000 1.044 70 N CA 1.425 54.489 53.050 0.023 0.000 0.851 70 N CB -1.826 36.671 38.487 0.016 0.000 1.136 70 N HN 0.775 nan 8.380 nan 0.000 0.572 71 N N 0.802 119.496 118.700 -0.009 0.000 2.454 71 N HA 0.139 4.880 4.740 0.002 0.000 0.260 71 N C 0.895 176.362 175.510 -0.071 0.000 1.218 71 N CA 0.322 53.324 53.050 -0.080 0.000 0.904 71 N CB 0.298 38.694 38.487 -0.151 0.000 1.065 71 N HN 0.315 nan 8.380 nan 0.000 0.462 72 L N 0.992 122.157 121.223 -0.096 0.000 2.966 72 L HA 0.281 4.622 4.340 0.002 0.000 0.262 72 L C -0.182 176.627 176.870 -0.100 0.000 1.165 72 L CA -0.224 54.635 54.840 0.032 0.000 0.978 72 L CB 0.193 42.313 42.059 0.101 0.000 1.337 72 L HN 0.535 nan 8.230 nan 0.000 0.563 73 D N -0.187 119.994 120.400 -0.365 0.000 2.317 73 D HA 0.204 4.845 4.640 0.002 0.000 0.234 73 D C -0.103 175.839 176.300 -0.596 0.000 1.112 73 D CA -0.141 53.692 54.000 -0.278 0.000 0.840 73 D CB 0.764 41.464 40.800 -0.166 0.000 1.078 73 D HN -0.041 nan 8.370 nan 0.000 0.486 74 F N 1.370 121.382 119.950 0.103 0.000 2.735 74 F HA 0.253 4.781 4.527 0.001 0.000 0.304 74 F C 0.940 176.916 175.800 0.293 0.000 1.119 74 F CA -0.530 57.570 58.000 0.167 0.000 1.280 74 F CB 0.227 39.314 39.000 0.144 0.000 0.994 74 F HN 0.112 nan 8.300 nan 0.000 0.520 75 S N 2.278 118.120 115.700 0.236 0.000 2.568 75 S HA 0.456 4.927 4.470 0.002 0.000 0.282 75 S C 0.026 174.616 174.600 -0.017 0.000 1.338 75 S CA -0.220 58.086 58.200 0.176 0.000 1.045 75 S CB 0.433 63.668 63.200 0.058 0.000 0.873 75 S HN 0.351 nan 8.310 nan 0.000 0.516 76 I N -1.270 119.169 120.570 -0.217 0.000 2.934 76 I HA 0.726 4.897 4.170 0.002 0.000 0.306 76 I C -0.653 175.247 176.117 -0.361 0.000 1.110 76 I CA -0.798 60.269 61.300 -0.388 0.000 1.019 76 I CB 2.378 39.964 38.000 -0.690 0.000 1.227 76 I HN 0.322 nan 8.210 nan 0.000 0.434 77 S N 4.546 120.070 115.700 -0.294 0.000 2.473 77 S HA 0.676 5.148 4.470 0.002 0.000 0.307 77 S C -0.431 174.025 174.600 -0.241 0.000 1.094 77 S CA -0.533 57.520 58.200 -0.246 0.000 1.070 77 S CB 1.379 64.479 63.200 -0.167 0.000 1.019 77 S HN 0.441 nan 8.310 nan 0.000 0.480 78 I N 2.844 123.268 120.570 -0.244 0.000 2.378 78 I HA 0.309 4.480 4.170 0.002 0.000 0.291 78 I C 0.538 176.574 176.117 -0.135 0.000 0.992 78 I CA -0.557 60.626 61.300 -0.194 0.000 1.154 78 I CB 1.834 39.690 38.000 -0.240 0.000 1.315 78 I HN 0.622 nan 8.210 nan 0.000 0.448 79 S N 4.145 119.790 115.700 -0.091 0.000 2.603 79 S HA 0.212 4.683 4.470 0.002 0.000 0.268 79 S C 0.473 175.042 174.600 -0.052 0.000 1.317 79 S CA -0.548 57.612 58.200 -0.065 0.000 1.012 79 S CB 0.903 64.076 63.200 -0.046 0.000 0.926 79 S HN 0.799 nan 8.310 nan 0.000 0.539 80 N N 0.094 118.768 118.700 -0.043 0.000 2.696 80 N HA -0.141 4.600 4.740 0.002 0.000 0.256 80 N C -0.856 174.638 175.510 -0.026 0.000 1.031 80 N CA 0.208 53.240 53.050 -0.029 0.000 0.730 80 N CB -1.520 36.956 38.487 -0.017 0.000 0.894 80 N HN 0.623 nan 8.380 nan 0.000 0.544 81 I N 1.099 121.646 120.570 -0.038 0.000 2.533 81 I HA 0.140 4.311 4.170 0.002 0.000 0.284 81 I C 1.481 177.589 176.117 -0.014 0.000 1.109 81 I CA 0.325 61.605 61.300 -0.034 0.000 1.412 81 I CB -0.124 37.842 38.000 -0.058 0.000 1.396 81 I HN 0.513 nan 8.210 nan 0.000 0.543 82 T N 3.938 118.494 114.554 0.002 0.000 2.888 82 T HA 0.494 4.845 4.350 0.002 0.000 0.288 82 T C -2.117 172.596 174.700 0.021 0.000 1.063 82 T CA -1.811 60.295 62.100 0.010 0.000 1.010 82 T CB 1.901 70.776 68.868 0.012 0.000 1.214 82 T HN 0.191 nan 8.240 nan 0.000 0.533 83 P HA -0.046 nan 4.420 nan 0.000 0.218 83 P C 1.549 178.874 177.300 0.042 0.000 1.146 83 P CA 1.473 64.591 63.100 0.030 0.000 0.813 83 P CB -0.321 31.393 31.700 0.023 0.000 0.778 84 A N -0.371 122.474 122.820 0.041 0.000 2.076 84 A HA -0.194 4.127 4.320 0.002 0.000 0.220 84 A C 1.764 179.392 177.584 0.073 0.000 1.160 84 A CA 1.695 53.762 52.037 0.050 0.000 0.653 84 A CB -0.982 18.044 19.000 0.043 0.000 0.801 84 A HN 0.144 nan 8.150 nan 0.000 0.455 85 D N -0.121 120.330 120.400 0.085 0.000 2.339 85 D HA 0.265 4.906 4.640 0.002 0.000 0.217 85 D C 0.875 177.298 176.300 0.205 0.000 1.050 85 D CA 0.669 54.757 54.000 0.145 0.000 0.856 85 D CB -0.075 40.789 40.800 0.105 0.000 0.922 85 D HN 0.433 nan 8.370 nan 0.000 0.518 86 A N 0.681 123.581 122.820 0.135 0.000 2.498 86 A HA 0.499 4.820 4.320 0.002 0.000 0.239 86 A C 0.939 178.620 177.584 0.162 0.000 1.068 86 A CA 0.833 52.955 52.037 0.142 0.000 0.766 86 A CB 0.389 19.438 19.000 0.082 0.000 1.003 86 A HN 0.271 nan 8.150 nan 0.000 0.497 87 G N -0.139 108.778 108.800 0.196 0.000 2.324 87 G HA2 0.462 4.423 3.960 0.002 0.000 0.293 87 G HA3 0.462 4.423 3.960 0.002 0.000 0.293 87 G C -0.823 174.170 174.900 0.154 0.000 1.297 87 G CA -0.169 44.995 45.100 0.107 0.000 0.853 87 G HN 0.930 nan 8.290 nan 0.000 0.535 88 T N 0.815 115.396 114.554 0.046 0.000 2.767 88 T HA 0.606 4.957 4.350 0.002 0.000 0.284 88 T C -1.143 173.481 174.700 -0.126 0.000 0.973 88 T CA 0.117 62.212 62.100 -0.008 0.000 0.996 88 T CB 0.838 69.667 68.868 -0.066 0.000 0.927 88 T HN 0.355 nan 8.240 nan 0.000 0.456 89 Y N 1.925 122.142 120.300 -0.139 0.000 2.341 89 Y HA 0.504 5.055 4.550 0.001 0.000 0.337 89 Y C -0.526 175.395 175.900 0.036 0.000 1.014 89 Y CA -0.981 57.192 58.100 0.123 0.000 1.111 89 Y CB 1.243 39.823 38.460 0.200 0.000 1.194 89 Y HN 0.595 nan 8.280 nan 0.000 0.462 90 Y N 1.771 122.347 120.300 0.460 0.000 2.376 90 Y HA 0.424 4.975 4.550 0.001 0.000 0.340 90 Y C -0.307 175.536 175.900 -0.094 0.000 0.965 90 Y CA -1.053 57.152 58.100 0.175 0.000 1.078 90 Y CB 1.539 40.083 38.460 0.139 0.000 1.193 90 Y HN 0.573 nan 8.280 nan 0.000 0.452 91 c N 4.781 123.097 118.600 -0.473 0.000 2.307 91 c HA 0.843 5.414 4.570 0.002 0.000 0.340 91 c C -0.584 173.309 174.090 -0.329 0.000 1.275 91 c CA -0.358 55.402 56.329 -0.948 0.000 1.811 91 c CB -1.112 40.621 42.510 -1.295 0.000 2.372 91 c HN 0.638 nan 8.230 nan 0.000 0.531 92 V N 6.487 126.289 119.914 -0.186 0.000 2.577 92 V HA 0.406 4.527 4.120 0.002 0.000 0.303 92 V C -0.381 175.705 176.094 -0.014 0.000 1.042 92 V CA -0.659 61.625 62.300 -0.026 0.000 0.872 92 V CB 1.763 33.711 31.823 0.209 0.000 0.998 92 V HN 0.821 nan 8.190 nan 0.000 0.423 93 K N 4.133 124.481 120.400 -0.087 0.000 2.258 93 K HA 0.556 4.877 4.320 0.002 0.000 0.284 93 K C -1.274 175.289 176.600 -0.062 0.000 1.051 93 K CA 0.124 56.396 56.287 -0.025 0.000 0.923 93 K CB 0.424 32.933 32.500 0.015 0.000 1.046 93 K HN 0.381 nan 8.250 nan 0.000 0.474 94 F N 2.527 122.484 119.950 0.013 0.000 2.458 94 F HA 0.454 4.982 4.527 0.002 0.000 0.330 94 F C 0.703 176.491 175.800 -0.021 0.000 1.082 94 F CA -0.798 57.225 58.000 0.038 0.000 0.995 94 F CB 1.594 40.609 39.000 0.025 0.000 1.170 94 F HN 0.373 nan 8.300 nan 0.000 0.478 95 R N 3.019 123.581 120.500 0.104 0.000 2.265 95 R HA 0.266 4.607 4.340 0.002 0.000 0.319 95 R C -0.484 175.842 176.300 0.043 0.000 1.006 95 R CA -0.772 55.300 56.100 -0.046 0.000 0.880 95 R CB 0.876 31.072 30.300 -0.172 0.000 1.077 95 R HN 0.664 nan 8.270 nan 0.000 0.454 96 K N 2.475 122.879 120.400 0.007 0.000 2.451 96 K HA 0.171 4.492 4.320 0.002 0.000 0.280 96 K C -0.480 176.126 176.600 0.011 0.000 1.020 96 K CA 0.280 56.578 56.287 0.018 0.000 1.008 96 K CB 0.772 33.271 32.500 -0.001 0.000 0.917 96 K HN 0.789 nan 8.250 nan 0.000 0.478 101 D N 0.437 120.878 120.400 0.068 0.000 2.382 101 D HA 0.405 5.046 4.640 0.002 0.000 0.245 101 D C 0.353 176.806 176.300 0.255 0.000 1.120 101 D CA 0.019 54.101 54.000 0.137 0.000 0.890 101 D CB 1.326 42.185 40.800 0.099 0.000 1.201 101 D HN 0.172 nan 8.370 nan 0.000 0.433 102 V N -1.314 118.784 119.914 0.307 0.000 2.962 102 V HA 0.445 4.566 4.120 0.002 0.000 0.313 102 V C -0.094 176.062 176.094 0.103 0.000 1.099 102 V CA -1.189 61.268 62.300 0.262 0.000 0.971 102 V CB 1.937 33.830 31.823 0.117 0.000 1.028 102 V HN 0.486 nan 8.190 nan 0.000 0.430 103 E N 1.383 121.448 120.200 -0.225 0.000 2.415 103 E HA 0.128 4.479 4.350 0.002 0.000 0.263 103 E C -0.481 175.970 176.600 -0.248 0.000 0.995 103 E CA 0.052 56.027 56.400 -0.709 0.000 0.915 103 E CB 0.701 30.037 29.700 -0.607 0.000 0.951 103 E HN 0.733 nan 8.360 nan 0.000 0.449 104 F N 4.172 123.885 119.950 -0.394 0.000 2.480 104 F HA 0.351 4.878 4.527 0.001 0.000 0.280 104 F C -0.110 175.575 175.800 -0.191 0.000 1.002 104 F CA 0.496 58.367 58.000 -0.214 0.000 1.325 104 F CB 0.631 39.543 39.000 -0.146 0.000 1.134 104 F HN 0.240 nan 8.300 nan 0.000 0.646 105 K N 0.031 120.295 120.400 -0.226 0.000 2.551 105 K HA 0.366 4.687 4.320 0.002 0.000 0.269 105 K C -1.385 175.108 176.600 -0.180 0.000 0.949 105 K CA -0.539 55.589 56.287 -0.265 0.000 0.849 105 K CB 1.727 34.093 32.500 -0.223 0.000 1.411 105 K HN -0.022 nan 8.250 nan 0.000 0.432 106 S N -0.112 115.496 115.700 -0.152 0.000 2.536 106 S HA 0.724 5.195 4.470 0.002 0.000 0.298 106 S C -0.119 174.455 174.600 -0.044 0.000 1.083 106 S CA -0.447 57.697 58.200 -0.092 0.000 0.995 106 S CB 1.295 64.440 63.200 -0.091 0.000 1.058 106 S HN 0.687 nan 8.310 nan 0.000 0.488 107 G N 1.049 109.839 108.800 -0.017 0.000 2.651 107 G HA2 0.491 4.452 3.960 0.002 0.000 0.260 107 G HA3 0.491 4.452 3.960 0.002 0.000 0.260 107 G C 0.949 175.915 174.900 0.110 0.000 1.216 107 G CA -0.017 45.089 45.100 0.011 0.000 0.913 107 G HN 1.060 nan 8.290 nan 0.000 0.535 108 A N -1.044 121.825 122.820 0.082 0.000 2.169 108 A HA 0.542 4.863 4.320 0.002 0.000 0.212 108 A C 1.428 179.080 177.584 0.112 0.000 1.153 108 A CA 1.375 53.479 52.037 0.111 0.000 0.756 108 A CB -0.791 18.242 19.000 0.056 0.000 0.813 108 A HN 2.547 nan 8.150 nan 0.000 0.471 109 G N -2.215 106.570 108.800 -0.024 0.000 2.712 109 G HA2 0.160 4.121 3.960 0.002 0.000 0.686 109 G HA3 0.160 4.121 3.960 0.002 0.000 0.686 109 G C -0.563 174.244 174.900 -0.154 0.000 1.181 109 G CA -0.370 44.485 45.100 -0.407 0.000 0.762 109 G HN 0.677 nan 8.290 nan 0.000 0.641 110 T N 2.304 116.798 114.554 -0.100 0.000 2.881 110 T HA 0.538 4.889 4.350 0.002 0.000 0.291 110 T C -0.003 174.723 174.700 0.042 0.000 0.990 110 T CA -0.610 61.501 62.100 0.019 0.000 0.976 110 T CB 1.634 70.562 68.868 0.100 0.000 0.970 110 T HN 0.662 nan 8.240 nan 0.000 0.438 111 E N 1.781 121.998 120.200 0.028 0.000 2.354 111 E HA 0.438 4.789 4.350 0.002 0.000 0.269 111 E C -0.705 175.928 176.600 0.055 0.000 1.036 111 E CA -0.634 55.804 56.400 0.063 0.000 0.876 111 E CB 0.848 30.571 29.700 0.038 0.000 1.009 111 E HN 0.250 nan 8.360 nan 0.000 0.416 112 L N 2.267 123.550 121.223 0.099 0.000 2.365 112 L HA 0.539 4.880 4.340 0.002 0.000 0.273 112 L C -0.964 175.936 176.870 0.050 0.000 1.000 112 L CA -0.084 54.766 54.840 0.015 0.000 0.819 112 L CB 1.721 43.715 42.059 -0.109 0.000 1.284 112 L HN 0.682 nan 8.230 nan 0.000 0.418 113 S N 2.602 118.308 115.700 0.010 0.000 2.615 113 S HA 0.715 5.186 4.470 0.002 0.000 0.269 113 S C -1.157 173.442 174.600 -0.001 0.000 1.161 113 S CA -0.896 57.315 58.200 0.019 0.000 0.817 113 S CB 1.153 64.366 63.200 0.023 0.000 1.131 113 S HN 0.419 nan 8.310 nan 0.000 0.467 114 V N 2.290 122.206 119.914 0.004 0.000 2.498 114 V HA 0.382 4.503 4.120 0.002 0.000 0.279 114 V C 0.929 177.022 176.094 -0.003 0.000 1.048 114 V CA -0.601 61.697 62.300 -0.003 0.000 0.967 114 V CB 0.709 32.532 31.823 0.001 0.000 0.988 114 V HN 0.792 nan 8.190 nan 0.000 0.473 115 R N 2.611 123.106 120.500 -0.008 0.000 2.638 115 R HA 0.246 4.587 4.340 0.002 0.000 0.268 115 R C 0.585 176.883 176.300 -0.003 0.000 1.006 115 R CA 0.239 56.336 56.100 -0.007 0.000 1.088 115 R CB 0.364 30.659 30.300 -0.010 0.000 0.950 115 R HN 0.894 nan 8.270 nan 0.000 0.419 116 A N 0.000 122.819 122.820 -0.001 0.000 2.254 116 A HA 0.000 4.321 4.320 0.002 0.000 0.244 116 A CA 0.000 52.038 52.037 0.001 0.000 0.836 116 A CB 0.000 19.001 19.000 0.002 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486