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 1vou_1_P DATA FIRST_RESID 4 DATA SEQUENCE ATTIRRKLRT RRKVRTTTAA SGRLRLSVYR SSKHIYAQII DDSRGQTLAA DATA SEQUENCE ASSAALKSGN KTDTAAAVGK ALAAAAAEKG IKQVVFDRGS YKYHGRVKAL DATA SEQUENCE ADAAREGGLD F 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.633 177.584 0.081 0.000 1.274 4 A CA 0.000 52.072 52.037 0.058 0.000 0.836 4 A CB 0.000 19.031 19.000 0.051 0.000 0.831 5 T N -2.359 112.229 114.554 0.057 0.000 3.467 5 T HA 0.155 4.505 4.350 0.000 0.000 0.258 5 T C 1.398 176.110 174.700 0.021 0.000 0.999 5 T CA 1.202 63.337 62.100 0.058 0.000 1.148 5 T CB -0.000 68.918 68.868 0.084 0.000 1.186 5 T HN 1.148 nan 8.240 nan 0.000 0.401 6 T N 0.711 115.277 114.554 0.020 0.000 3.439 6 T HA 0.361 4.711 4.350 0.000 0.000 0.251 6 T C 0.874 175.576 174.700 0.004 0.000 1.108 6 T CA 0.847 62.953 62.100 0.010 0.000 0.982 6 T CB -0.785 68.088 68.868 0.009 0.000 1.024 6 T HN 0.429 nan 8.240 nan 0.000 0.573 7 I N -1.226 119.345 120.570 0.002 0.000 5.139 7 I HA 0.397 4.567 4.170 0.000 0.000 0.334 7 I C 1.547 177.658 176.117 -0.010 0.000 1.217 7 I CA -0.126 61.172 61.300 -0.002 0.000 1.448 7 I CB 0.066 38.069 38.000 0.005 0.000 1.538 7 I HN -0.016 nan 8.210 nan 0.000 0.527 8 R N 1.551 122.042 120.500 -0.015 0.000 2.062 8 R HA 0.148 4.488 4.340 0.000 0.000 0.218 8 R C 0.845 177.092 176.300 -0.089 0.000 1.161 8 R CA 0.209 56.285 56.100 -0.040 0.000 0.994 8 R CB -0.364 29.923 30.300 -0.021 0.000 0.888 8 R HN 0.119 nan 8.270 nan 0.000 0.442 9 R N 2.131 122.570 120.500 -0.102 0.000 2.586 9 R HA -0.071 4.269 4.340 0.000 0.000 0.346 9 R C 0.388 176.642 176.300 -0.076 0.000 1.044 9 R CA 0.931 56.952 56.100 -0.131 0.000 1.004 9 R CB -0.318 29.932 30.300 -0.083 0.000 0.968 9 R HN 0.381 nan 8.270 nan 0.000 0.438 10 K N 3.184 123.535 120.400 -0.081 0.000 2.353 10 K HA -0.001 4.319 4.320 0.000 0.000 0.168 10 K C 0.830 177.403 176.600 -0.045 0.000 1.921 10 K CA -0.285 55.974 56.287 -0.047 0.000 1.081 10 K CB -0.124 32.357 32.500 -0.032 0.000 1.821 10 K HN 0.406 nan 8.250 nan 0.000 0.527 11 L N 1.750 122.933 121.223 -0.066 0.000 1.955 11 L HA -0.009 4.331 4.340 0.000 0.000 0.213 11 L C 0.078 176.928 176.870 -0.032 0.000 1.072 11 L CA 2.038 56.848 54.840 -0.050 0.000 0.755 11 L CB -0.425 41.593 42.059 -0.069 0.000 0.888 11 L HN 0.106 nan 8.230 nan 0.000 0.432 12 R N -0.962 119.512 120.500 -0.044 0.000 2.215 12 R HA 0.331 4.671 4.340 0.000 0.000 0.337 12 R C 0.153 176.443 176.300 -0.016 0.000 1.010 12 R CA 0.214 56.304 56.100 -0.018 0.000 0.871 12 R CB 1.161 31.453 30.300 -0.014 0.000 1.134 12 R HN 0.225 nan 8.270 nan 0.000 0.477 13 T N 0.403 114.957 114.554 -0.000 0.000 3.606 13 T HA 0.106 4.456 4.350 0.000 0.000 0.215 13 T C 1.066 175.776 174.700 0.016 0.000 0.899 13 T CA -0.462 61.640 62.100 0.004 0.000 1.057 13 T CB 0.088 68.956 68.868 0.000 0.000 1.109 13 T HN 0.253 nan 8.240 nan 0.000 0.341 14 R N 1.415 121.925 120.500 0.015 0.000 2.240 14 R HA 0.291 4.631 4.340 0.000 0.000 0.203 14 R C 2.103 178.418 176.300 0.026 0.000 1.011 14 R CA 0.415 56.526 56.100 0.020 0.000 1.007 14 R CB -0.196 30.112 30.300 0.014 0.000 0.911 14 R HN 0.241 nan 8.270 nan 0.000 0.468 15 R N 0.804 121.320 120.500 0.026 0.000 2.240 15 R HA 0.014 4.354 4.340 0.000 0.000 0.203 15 R C 1.395 177.730 176.300 0.058 0.000 1.011 15 R CA 0.663 56.783 56.100 0.034 0.000 1.007 15 R CB 0.315 30.632 30.300 0.027 0.000 0.911 15 R HN -0.027 nan 8.270 nan 0.000 0.468 16 K N 0.260 120.701 120.400 0.068 0.000 1.995 16 K HA -0.026 4.294 4.320 0.000 0.000 0.207 16 K C 0.878 177.553 176.600 0.125 0.000 1.041 16 K CA 0.689 57.046 56.287 0.117 0.000 0.942 16 K CB -0.760 31.788 32.500 0.081 0.000 0.731 16 K HN 0.036 nan 8.250 nan 0.000 0.439 17 V N 3.346 123.310 119.914 0.083 0.000 2.399 17 V HA 0.000 4.120 4.120 0.000 0.000 0.245 17 V C -0.111 176.014 176.094 0.053 0.000 1.089 17 V CA 0.606 62.949 62.300 0.071 0.000 1.196 17 V CB -0.556 31.296 31.823 0.049 0.000 1.221 17 V HN 0.349 nan 8.190 nan 0.000 0.482 18 R N 3.447 123.979 120.500 0.053 0.000 2.487 18 R HA 0.218 4.558 4.340 0.000 0.000 0.237 18 R C 0.383 176.684 176.300 0.001 0.000 0.629 18 R CA 0.747 56.861 56.100 0.024 0.000 0.861 18 R CB -0.262 30.050 30.300 0.021 0.000 1.381 18 R HN 0.683 nan 8.270 nan 0.000 0.558 19 T N -3.108 111.451 114.554 0.009 0.000 3.177 19 T HA 0.042 4.392 4.350 0.000 0.000 0.267 19 T C 0.747 175.446 174.700 -0.002 0.000 0.858 19 T CA 0.587 62.664 62.100 -0.039 0.000 0.846 19 T CB 0.877 69.663 68.868 -0.135 0.000 1.256 19 T HN 0.071 nan 8.240 nan 0.000 0.601 20 T N 0.416 114.997 114.554 0.045 0.000 3.044 20 T HA 0.190 4.540 4.350 0.000 0.000 0.260 20 T C 1.363 176.085 174.700 0.036 0.000 1.019 20 T CA 1.045 63.179 62.100 0.057 0.000 0.921 20 T CB 0.182 69.106 68.868 0.092 0.000 1.053 20 T HN 0.260 nan 8.240 nan 0.000 0.533 21 T N -0.573 113.997 114.554 0.027 0.000 3.087 21 T HA 0.594 4.944 4.350 0.000 0.000 0.283 21 T C 1.146 175.851 174.700 0.008 0.000 0.956 21 T CA 0.546 62.657 62.100 0.019 0.000 0.894 21 T CB 0.025 68.906 68.868 0.022 0.000 1.160 21 T HN 0.250 nan 8.240 nan 0.000 0.532 22 A N -0.384 122.437 122.820 0.001 0.000 2.469 22 A HA 0.879 5.199 4.320 0.000 0.000 0.245 22 A C 1.463 179.037 177.584 -0.017 0.000 1.221 22 A CA 0.694 52.725 52.037 -0.010 0.000 0.946 22 A CB 0.059 19.050 19.000 -0.016 0.000 1.049 22 A HN 0.567 nan 8.150 nan 0.000 0.529 23 A N -2.819 119.993 122.820 -0.013 0.000 1.792 23 A HA 0.422 4.742 4.320 0.000 0.000 0.189 23 A C 1.091 178.672 177.584 -0.005 0.000 1.926 23 A CA 1.174 53.200 52.037 -0.018 0.000 1.493 23 A CB -0.429 18.549 19.000 -0.037 0.000 1.554 23 A HN 0.885 nan 8.150 nan 0.000 0.340 24 S N -0.957 114.747 115.700 0.005 0.000 3.358 24 S HA -0.213 4.257 4.470 0.000 0.000 0.309 24 S C 1.173 175.784 174.600 0.019 0.000 1.247 24 S CA 1.348 59.559 58.200 0.018 0.000 0.961 24 S CB -1.621 61.588 63.200 0.015 0.000 1.074 24 S HN 1.709 nan 8.310 nan 0.000 0.625 25 G N -0.237 108.569 108.800 0.011 0.000 3.042 25 G HA2 0.283 4.243 3.960 0.000 0.000 0.212 25 G HA3 0.283 4.243 3.960 0.000 0.000 0.212 25 G C 0.267 175.186 174.900 0.031 0.000 1.166 25 G CA -0.238 44.869 45.100 0.011 0.000 0.767 25 G HN 0.474 nan 8.290 nan 0.000 0.546 26 R N -0.541 119.992 120.500 0.054 0.000 2.807 26 R HA 0.569 4.909 4.340 0.000 0.000 0.276 26 R C -0.528 175.851 176.300 0.132 0.000 0.979 26 R CA -0.798 55.370 56.100 0.112 0.000 0.928 26 R CB 1.890 32.280 30.300 0.151 0.000 1.191 26 R HN 0.011 nan 8.270 nan 0.000 0.471 27 L N 1.666 122.976 121.223 0.145 0.000 2.479 27 L HA 0.456 4.796 4.340 0.000 0.000 0.249 27 L C 1.042 177.977 176.870 0.110 0.000 1.178 27 L CA -0.627 54.276 54.840 0.106 0.000 0.811 27 L CB 0.368 42.474 42.059 0.079 0.000 1.187 27 L HN 0.439 nan 8.230 nan 0.000 0.480 28 R N 0.241 120.777 120.500 0.059 0.000 2.523 28 R HA 0.779 5.119 4.340 0.000 0.000 0.216 28 R C -0.950 175.331 176.300 -0.031 0.000 1.279 28 R CA -0.815 55.300 56.100 0.025 0.000 1.015 28 R CB 0.451 30.765 30.300 0.022 0.000 1.756 28 R HN 0.382 nan 8.270 nan 0.000 0.528 29 L N -0.137 121.047 121.223 -0.066 0.000 3.481 29 L HA 0.043 4.383 4.340 0.000 0.000 0.267 29 L C 0.106 176.885 176.870 -0.152 0.000 0.972 29 L CA -0.182 54.592 54.840 -0.111 0.000 1.150 29 L CB 2.069 44.026 42.059 -0.169 0.000 1.902 29 L HN 0.606 nan 8.230 nan 0.000 0.561 30 S N 1.808 117.411 115.700 -0.161 0.000 2.380 30 S HA -0.001 4.469 4.470 0.000 0.000 0.217 30 S C 0.255 174.464 174.600 -0.652 0.000 1.036 30 S CA 1.091 59.096 58.200 -0.325 0.000 1.050 30 S CB -0.093 62.995 63.200 -0.187 0.000 1.016 30 S HN 0.638 nan 8.310 nan 0.000 0.419 31 V N 1.408 120.957 119.914 -0.607 0.000 3.478 31 V HA -0.200 3.920 4.120 0.000 0.000 0.490 31 V C -1.519 174.111 176.094 -0.773 0.000 0.682 31 V CA 0.203 62.206 62.300 -0.495 0.000 2.029 31 V CB -1.652 29.993 31.823 -0.296 0.000 2.466 31 V HN 0.492 nan 8.190 nan 0.000 0.504 32 Y N 4.244 124.554 120.300 0.016 0.000 2.524 32 Y HA 0.687 5.237 4.550 -0.000 0.000 0.347 32 Y C 0.847 176.758 175.900 0.019 0.000 1.005 32 Y CA -1.266 56.839 58.100 0.010 0.000 1.025 32 Y CB 1.823 40.271 38.460 -0.020 0.000 1.275 32 Y HN 0.541 nan 8.280 nan 0.000 0.460 33 R N 0.338 120.953 120.500 0.192 0.000 1.966 33 R HA 0.017 4.357 4.340 0.000 0.000 0.170 33 R C 1.360 177.710 176.300 0.084 0.000 1.036 33 R CA 1.050 57.208 56.100 0.096 0.000 1.316 33 R CB -0.728 29.609 30.300 0.063 0.000 0.696 33 R HN 0.785 nan 8.270 nan 0.000 0.572 34 S N -1.258 114.472 115.700 0.050 0.000 1.891 34 S HA -0.322 4.148 4.470 0.000 0.000 0.224 34 S C 0.608 175.226 174.600 0.030 0.000 0.993 34 S CA 1.975 60.191 58.200 0.026 0.000 1.595 34 S CB -1.398 61.810 63.200 0.015 0.000 2.103 34 S HN 0.545 nan 8.310 nan 0.000 0.555 35 S N -0.407 115.320 115.700 0.044 0.000 3.270 35 S HA -0.200 4.270 4.470 0.000 0.000 0.293 35 S C -0.209 174.424 174.600 0.055 0.000 1.278 35 S CA 2.018 60.242 58.200 0.040 0.000 1.038 35 S CB -0.801 62.408 63.200 0.015 0.000 1.218 35 S HN 0.872 nan 8.310 nan 0.000 0.659 36 K N 0.271 120.720 120.400 0.082 0.000 2.397 36 K HA 0.742 5.062 4.320 0.000 0.000 0.253 36 K C 0.067 176.809 176.600 0.238 0.000 0.932 36 K CA -0.606 55.763 56.287 0.136 0.000 0.795 36 K CB 1.082 33.653 32.500 0.118 0.000 1.159 36 K HN 0.313 nan 8.250 nan 0.000 0.424 37 H N -0.191 118.919 119.070 0.067 0.000 1.452 37 H HA -0.278 4.278 4.556 -0.000 0.000 0.090 37 H C 0.833 176.250 175.328 0.147 0.000 2.539 37 H CA 1.954 58.084 56.048 0.137 0.000 1.901 37 H CB -0.641 29.247 29.762 0.210 0.000 2.257 37 H HN 0.638 nan 8.280 nan 0.000 0.961 38 I N -7.085 113.733 120.570 0.413 0.000 3.910 38 I HA 0.192 4.362 4.170 0.000 0.000 0.272 38 I C 0.074 176.423 176.117 0.387 0.000 1.091 38 I CA -0.319 61.149 61.300 0.281 0.000 1.350 38 I CB 0.310 38.399 38.000 0.150 0.000 1.844 38 I HN 0.532 nan 8.210 nan 0.000 0.399 39 Y N 1.685 122.046 120.300 0.100 0.000 3.039 39 Y HA -0.157 4.393 4.550 -0.000 0.000 0.427 39 Y C 1.082 177.013 175.900 0.052 0.000 1.167 39 Y CA 1.058 59.208 58.100 0.084 0.000 2.014 39 Y CB -1.664 36.860 38.460 0.107 0.000 1.140 39 Y HN 0.687 nan 8.280 nan 0.000 0.608 40 A N -1.713 121.259 122.820 0.252 0.000 1.717 40 A HA 0.498 4.818 4.320 0.000 0.000 0.130 40 A C 0.113 177.775 177.584 0.131 0.000 1.521 40 A CA 0.878 52.983 52.037 0.114 0.000 2.623 40 A CB -0.234 18.790 19.000 0.040 0.000 2.723 40 A HN 1.552 nan 8.150 nan 0.000 1.296 41 Q N 0.304 120.170 119.800 0.110 0.000 2.382 41 Q HA -0.100 4.240 4.340 0.000 0.000 0.345 41 Q C -1.072 174.968 176.000 0.066 0.000 1.350 41 Q CA 0.922 56.791 55.803 0.109 0.000 0.892 41 Q CB -1.996 26.850 28.738 0.179 0.000 1.058 41 Q HN 0.668 nan 8.270 nan 0.000 0.318 42 I N 2.972 123.566 120.570 0.039 0.000 2.982 42 I HA 0.724 4.894 4.170 0.000 0.000 0.312 42 I C 0.358 176.494 176.117 0.031 0.000 1.041 42 I CA -1.439 59.875 61.300 0.024 0.000 1.053 42 I CB 1.503 39.508 38.000 0.010 0.000 1.248 42 I HN 0.457 nan 8.210 nan 0.000 0.471 43 I N 1.143 121.731 120.570 0.030 0.000 2.722 43 I HA 0.219 4.389 4.170 0.000 0.000 0.295 43 I C -1.064 175.073 176.117 0.034 0.000 1.161 43 I CA -0.506 60.813 61.300 0.032 0.000 1.032 43 I CB 2.196 40.216 38.000 0.034 0.000 1.244 43 I HN 0.431 nan 8.210 nan 0.000 0.421 44 D N 4.584 125.004 120.400 0.033 0.000 2.304 44 D HA 0.281 4.921 4.640 0.000 0.000 0.250 44 D C -0.483 175.838 176.300 0.035 0.000 1.107 44 D CA 0.932 54.954 54.000 0.036 0.000 0.885 44 D CB 0.728 41.547 40.800 0.033 0.000 1.192 44 D HN 0.534 nan 8.370 nan 0.000 0.436 45 D N 1.535 121.959 120.400 0.040 0.000 10.830 45 D HA -0.218 4.422 4.640 0.000 0.000 0.342 45 D C 0.432 176.753 176.300 0.035 0.000 3.116 45 D CA 0.844 54.866 54.000 0.037 0.000 2.688 45 D CB -0.339 40.478 40.800 0.028 0.000 1.183 45 D HN 0.205 nan 8.370 nan 0.000 0.934 46 S N 2.850 118.572 115.700 0.036 0.000 2.440 46 S HA -0.180 4.290 4.470 0.000 0.000 0.238 46 S C 1.277 175.893 174.600 0.027 0.000 1.010 46 S CA 1.634 59.854 58.200 0.033 0.000 0.972 46 S CB -0.005 63.214 63.200 0.033 0.000 0.774 46 S HN 0.415 nan 8.310 nan 0.000 0.501 47 R N 0.683 121.197 120.500 0.023 0.000 3.570 47 R HA 0.468 4.808 4.340 0.000 0.000 0.233 47 R C -0.206 176.106 176.300 0.020 0.000 1.492 47 R CA 0.295 56.407 56.100 0.020 0.000 1.504 47 R CB -0.319 29.991 30.300 0.016 0.000 1.314 47 R HN 0.393 nan 8.270 nan 0.000 0.687 48 G N 1.067 109.881 108.800 0.022 0.000 2.377 48 G HA2 0.116 4.076 3.960 0.000 0.000 0.297 48 G HA3 0.116 4.076 3.960 0.000 0.000 0.297 48 G C -1.287 173.628 174.900 0.025 0.000 1.547 48 G CA -0.536 44.578 45.100 0.022 0.000 0.833 48 G HN 0.270 nan 8.290 nan 0.000 0.583 49 Q N -1.126 118.689 119.800 0.026 0.000 1.992 49 Q HA 0.153 4.493 4.340 0.000 0.000 0.207 49 Q C -0.478 175.540 176.000 0.030 0.000 0.786 49 Q CA 0.158 55.978 55.803 0.029 0.000 0.943 49 Q CB -0.455 28.300 28.738 0.028 0.000 1.306 49 Q HN 1.428 nan 8.270 nan 0.000 0.376 50 T N -0.828 113.742 114.554 0.027 0.000 2.949 50 T HA 0.758 5.108 4.350 0.000 0.000 0.300 50 T C -0.841 173.875 174.700 0.027 0.000 0.988 50 T CA -0.674 61.442 62.100 0.027 0.000 0.993 50 T CB 1.875 70.756 68.868 0.021 0.000 0.984 50 T HN 0.255 nan 8.240 nan 0.000 0.442 51 L N 1.951 123.193 121.223 0.031 0.000 2.653 51 L HA 0.879 5.219 4.340 0.000 0.000 0.257 51 L C -0.697 176.195 176.870 0.036 0.000 0.969 51 L CA -0.456 54.402 54.840 0.030 0.000 0.869 51 L CB 1.400 43.478 42.059 0.031 0.000 1.439 51 L HN 1.036 nan 8.230 nan 0.000 0.414 52 A N 1.651 124.489 122.820 0.030 0.000 2.257 52 A HA 1.022 5.342 4.320 0.000 0.000 0.290 52 A C 0.095 177.700 177.584 0.035 0.000 1.201 52 A CA 0.511 52.567 52.037 0.032 0.000 0.863 52 A CB 0.641 19.654 19.000 0.022 0.000 1.256 52 A HN 1.861 nan 8.150 nan 0.000 0.506 53 A N -2.447 120.391 122.820 0.030 0.000 5.519 53 A HA 0.904 5.224 4.320 0.000 0.000 0.158 53 A C -0.035 177.528 177.584 -0.035 0.000 0.860 53 A CA 0.522 52.563 52.037 0.007 0.000 1.134 53 A CB -0.361 18.670 19.000 0.051 0.000 2.248 53 A HN 2.517 nan 8.150 nan 0.000 1.056 54 A N -2.243 120.508 122.820 -0.115 0.000 3.742 54 A HA 0.947 5.267 4.320 0.000 0.000 0.282 54 A C 0.013 177.408 177.584 -0.315 0.000 1.117 54 A CA 0.606 52.550 52.037 -0.155 0.000 0.624 54 A CB 0.329 19.241 19.000 -0.147 0.000 1.548 54 A HN 2.111 nan 8.150 nan 0.000 0.723 55 S N -2.632 112.896 115.700 -0.286 0.000 3.497 55 S HA 0.585 5.055 4.470 0.000 0.000 0.319 55 S C 0.985 175.519 174.600 -0.110 0.000 1.195 55 S CA 0.724 58.773 58.200 -0.251 0.000 1.118 55 S CB 0.148 63.383 63.200 0.057 0.000 1.495 55 S HN 1.859 nan 8.310 nan 0.000 0.655 56 S N 1.589 117.335 115.700 0.077 0.000 2.121 56 S HA 0.535 5.005 4.470 0.000 0.000 0.153 56 S C 1.269 175.860 174.600 -0.015 0.000 1.392 56 S CA 0.869 59.075 58.200 0.010 0.000 2.333 56 S CB -1.445 61.758 63.200 0.004 0.000 0.305 56 S HN 2.321 nan 8.310 nan 0.000 0.351 57 A N -0.073 122.743 122.820 -0.006 0.000 2.822 57 A HA 0.086 4.406 4.320 0.000 0.000 0.287 57 A C 0.751 178.322 177.584 -0.022 0.000 1.479 57 A CA 1.583 53.615 52.037 -0.009 0.000 0.779 57 A CB -2.185 16.814 19.000 -0.001 0.000 1.022 57 A HN 1.714 nan 8.150 nan 0.000 0.532 58 A N -1.371 121.429 122.820 -0.033 0.000 2.218 58 A HA 0.764 5.084 4.320 0.000 0.000 0.198 58 A C -0.188 177.376 177.584 -0.034 0.000 1.857 58 A CA 0.381 52.398 52.037 -0.034 0.000 1.620 58 A CB 0.515 19.489 19.000 -0.043 0.000 1.424 58 A HN 0.898 nan 8.150 nan 0.000 0.562 59 L N 1.348 122.547 121.223 -0.040 0.000 2.345 59 L HA 0.482 4.822 4.340 0.000 0.000 0.274 59 L C -0.523 176.316 176.870 -0.052 0.000 0.999 59 L CA 0.072 54.889 54.840 -0.037 0.000 0.849 59 L CB 0.820 42.860 42.059 -0.031 0.000 1.220 59 L HN 0.587 nan 8.230 nan 0.000 0.422 60 K N 2.430 122.798 120.400 -0.053 0.000 2.367 60 K HA 0.594 4.914 4.320 0.000 0.000 0.263 60 K C -0.891 175.679 176.600 -0.051 0.000 1.000 60 K CA 0.007 56.252 56.287 -0.071 0.000 0.891 60 K CB 0.882 33.332 32.500 -0.083 0.000 1.117 60 K HN 0.579 nan 8.250 nan 0.000 0.443 61 S N 2.173 117.843 115.700 -0.049 0.000 2.333 61 S HA 0.171 4.641 4.470 0.000 0.000 0.208 61 S C -0.298 174.285 174.600 -0.028 0.000 0.911 61 S CA -0.892 57.289 58.200 -0.031 0.000 1.075 61 S CB 1.294 64.481 63.200 -0.022 0.000 1.293 61 S HN 0.848 nan 8.310 nan 0.000 0.396 62 G N 2.323 111.107 108.800 -0.026 0.000 2.460 62 G HA2 0.283 4.243 3.960 0.000 0.000 0.230 62 G HA3 0.283 4.243 3.960 0.000 0.000 0.230 62 G C -0.054 174.845 174.900 -0.002 0.000 1.248 62 G CA 0.380 45.473 45.100 -0.012 0.000 0.863 62 G HN 0.707 nan 8.290 nan 0.000 0.549 63 N N 0.172 118.876 118.700 0.008 0.000 3.356 63 N HA 0.252 4.992 4.740 0.000 0.000 0.246 63 N C 0.208 175.732 175.510 0.023 0.000 1.480 63 N CA -0.839 52.218 53.050 0.011 0.000 0.877 63 N CB 0.835 39.326 38.487 0.007 0.000 1.431 63 N HN 0.281 nan 8.380 nan 0.000 0.500 64 K N -0.523 119.893 120.400 0.026 0.000 2.353 64 K HA 0.312 4.632 4.320 0.000 0.000 0.206 64 K C 1.305 177.935 176.600 0.051 0.000 1.191 64 K CA 0.819 57.132 56.287 0.044 0.000 0.897 64 K CB -0.559 31.965 32.500 0.041 0.000 1.283 64 K HN 0.390 nan 8.250 nan 0.000 0.477 65 T N 1.624 116.204 114.554 0.042 0.000 2.558 65 T HA -0.060 4.290 4.350 0.000 0.000 0.247 65 T C -0.026 174.682 174.700 0.013 0.000 1.146 65 T CA 1.278 63.397 62.100 0.032 0.000 1.289 65 T CB -0.443 68.442 68.868 0.027 0.000 0.905 65 T HN 0.062 nan 8.240 nan 0.000 0.397 66 D N 1.531 121.936 120.400 0.009 0.000 2.541 66 D HA 0.287 4.927 4.640 0.000 0.000 0.231 66 D C 0.628 176.929 176.300 0.001 0.000 1.163 66 D CA 0.410 54.411 54.000 0.001 0.000 1.077 66 D CB 0.166 40.966 40.800 -0.000 0.000 1.110 66 D HN 0.431 nan 8.370 nan 0.000 0.499 67 T N -1.750 112.804 114.554 0.001 0.000 3.415 67 T HA 0.142 4.492 4.350 0.000 0.000 0.275 67 T C 1.333 176.037 174.700 0.006 0.000 0.864 67 T CA 0.535 62.638 62.100 0.004 0.000 0.796 67 T CB -0.267 68.609 68.868 0.014 0.000 1.240 67 T HN 0.190 nan 8.240 nan 0.000 0.789 68 A N 1.078 123.896 122.820 -0.002 0.000 1.887 68 A HA 0.716 5.036 4.320 0.000 0.000 0.212 68 A C 2.499 180.063 177.584 -0.034 0.000 1.198 68 A CA 1.409 53.436 52.037 -0.015 0.000 0.628 68 A CB -1.075 17.905 19.000 -0.032 0.000 0.847 68 A HN 0.741 nan 8.150 nan 0.000 0.449 69 A N 0.182 122.981 122.820 -0.036 0.000 2.076 69 A HA 0.164 4.484 4.320 0.000 0.000 0.220 69 A C 2.339 179.903 177.584 -0.033 0.000 1.160 69 A CA 1.957 53.970 52.037 -0.040 0.000 0.653 69 A CB -0.883 18.098 19.000 -0.032 0.000 0.801 69 A HN 0.942 nan 8.150 nan 0.000 0.455 70 A N 0.196 123.002 122.820 -0.024 0.000 1.829 70 A HA -0.097 4.223 4.320 0.000 0.000 0.216 70 A C 2.240 179.808 177.584 -0.026 0.000 1.207 70 A CA 2.617 54.640 52.037 -0.022 0.000 0.622 70 A CB -1.519 17.470 19.000 -0.018 0.000 0.846 70 A HN 1.175 nan 8.150 nan 0.000 0.447 71 V N -1.439 118.460 119.914 -0.024 0.000 2.944 71 V HA -0.065 4.055 4.120 0.000 0.000 0.265 71 V C 2.135 178.208 176.094 -0.035 0.000 1.125 71 V CA 1.819 64.102 62.300 -0.029 0.000 1.145 71 V CB -1.943 29.869 31.823 -0.018 0.000 0.725 71 V HN 0.548 nan 8.190 nan 0.000 0.510 72 G N -0.282 108.493 108.800 -0.041 0.000 2.535 72 G HA2 -0.136 3.824 3.960 0.000 0.000 0.218 72 G HA3 -0.136 3.824 3.960 0.000 0.000 0.218 72 G C 1.480 176.354 174.900 -0.044 0.000 1.122 72 G CA 1.010 46.078 45.100 -0.054 0.000 0.769 72 G HN 0.562 nan 8.290 nan 0.000 0.549 73 K N -1.063 119.317 120.400 -0.034 0.000 2.705 73 K HA 0.266 4.586 4.320 0.000 0.000 0.197 73 K C 2.242 178.828 176.600 -0.024 0.000 1.624 73 K CA 0.650 56.921 56.287 -0.026 0.000 1.197 73 K CB -0.552 31.934 32.500 -0.023 0.000 1.603 73 K HN 0.050 nan 8.250 nan 0.000 0.597 74 A N 1.624 124.428 122.820 -0.027 0.000 2.024 74 A HA 0.073 4.393 4.320 0.000 0.000 0.220 74 A C 1.057 178.622 177.584 -0.032 0.000 1.164 74 A CA 1.033 53.053 52.037 -0.028 0.000 0.643 74 A CB -0.143 18.839 19.000 -0.030 0.000 0.806 74 A HN 0.249 nan 8.150 nan 0.000 0.451 75 L N -2.001 119.201 121.223 -0.034 0.000 2.448 75 L HA 0.438 4.778 4.340 0.000 0.000 0.257 75 L C 0.237 177.089 176.870 -0.030 0.000 1.504 75 L CA 0.093 54.910 54.840 -0.037 0.000 0.852 75 L CB 1.284 43.311 42.059 -0.053 0.000 1.051 75 L HN 0.147 nan 8.230 nan 0.000 0.518 76 A N 0.196 123.001 122.820 -0.024 0.000 2.571 76 A HA 0.785 5.106 4.320 0.000 0.000 0.274 76 A C 1.123 178.700 177.584 -0.012 0.000 1.196 76 A CA 0.780 52.805 52.037 -0.020 0.000 0.957 76 A CB 0.575 19.562 19.000 -0.022 0.000 1.150 76 A HN 0.565 nan 8.150 nan 0.000 0.539 77 A N -1.973 120.840 122.820 -0.012 0.000 2.458 77 A HA 0.548 4.868 4.320 0.000 0.000 0.152 77 A C 1.787 179.366 177.584 -0.009 0.000 1.790 77 A CA 1.143 53.176 52.037 -0.007 0.000 1.327 77 A CB -0.938 18.060 19.000 -0.004 0.000 1.572 77 A HN 1.101 nan 8.150 nan 0.000 0.416 78 A N 0.303 123.113 122.820 -0.016 0.000 1.986 78 A HA 0.222 4.542 4.320 0.000 0.000 0.220 78 A C 2.061 179.635 177.584 -0.017 0.000 1.171 78 A CA 2.526 54.552 52.037 -0.019 0.000 0.640 78 A CB -0.436 18.546 19.000 -0.030 0.000 0.811 78 A HN 1.432 nan 8.150 nan 0.000 0.451 79 A N -1.604 121.207 122.820 -0.014 0.000 2.192 79 A HA 0.630 4.950 4.320 0.000 0.000 0.208 79 A C 1.436 179.021 177.584 0.001 0.000 1.220 79 A CA 0.741 52.774 52.037 -0.007 0.000 0.900 79 A CB -0.260 18.735 19.000 -0.008 0.000 0.937 79 A HN 1.032 nan 8.150 nan 0.000 0.487 80 A N 0.834 123.654 122.820 0.001 0.000 3.026 80 A HA 0.331 4.651 4.320 0.000 0.000 0.272 80 A C 0.989 178.577 177.584 0.007 0.000 1.782 80 A CA 0.438 52.479 52.037 0.006 0.000 1.451 80 A CB -0.628 18.376 19.000 0.007 0.000 1.081 80 A HN 0.622 nan 8.150 nan 0.000 0.611 81 E N 1.580 121.784 120.200 0.007 0.000 2.011 81 E HA -0.074 4.276 4.350 0.000 0.000 0.191 81 E C 0.053 176.659 176.600 0.010 0.000 0.980 81 E CA 0.538 56.942 56.400 0.007 0.000 0.814 81 E CB -0.083 29.621 29.700 0.007 0.000 0.775 81 E HN 0.417 nan 8.360 nan 0.000 0.454 82 K N 0.343 120.750 120.400 0.012 0.000 2.405 82 K HA 0.002 4.322 4.320 0.000 0.000 0.273 82 K C 0.534 177.143 176.600 0.015 0.000 1.116 82 K CA 1.063 57.358 56.287 0.013 0.000 1.155 82 K CB -0.215 32.294 32.500 0.015 0.000 0.858 82 K HN 0.553 nan 8.250 nan 0.000 0.477 83 G N 3.130 111.938 108.800 0.014 0.000 2.322 83 G HA2 -0.415 3.545 3.960 0.000 0.000 0.264 83 G HA3 -0.415 3.545 3.960 0.000 0.000 0.264 83 G C 1.043 175.952 174.900 0.015 0.000 0.992 83 G CA 0.478 45.587 45.100 0.015 0.000 0.624 83 G HN 0.689 nan 8.290 nan 0.000 0.543 84 I N -1.929 118.650 120.570 0.014 0.000 4.300 84 I HA -0.318 3.852 4.170 0.000 0.000 0.079 84 I C 0.689 176.817 176.117 0.018 0.000 0.562 84 I CA 2.637 63.945 61.300 0.013 0.000 1.126 84 I CB -1.112 36.895 38.000 0.011 0.000 1.002 84 I HN 0.902 nan 8.210 nan 0.000 0.174 85 K N 0.916 121.329 120.400 0.023 0.000 2.569 85 K HA 0.710 5.030 4.320 0.000 0.000 0.259 85 K C -0.729 175.892 176.600 0.034 0.000 0.932 85 K CA -0.806 55.500 56.287 0.031 0.000 0.833 85 K CB 2.196 34.715 32.500 0.031 0.000 1.340 85 K HN 0.026 nan 8.250 nan 0.000 0.429 86 Q N 2.169 121.996 119.800 0.044 0.000 3.796 86 Q HA 0.211 4.551 4.340 0.000 0.000 0.203 86 Q C -1.677 174.353 176.000 0.050 0.000 0.746 86 Q CA -0.137 55.691 55.803 0.041 0.000 0.887 86 Q CB 0.843 29.601 28.738 0.032 0.000 1.565 86 Q HN 0.640 nan 8.270 nan 0.000 0.394 87 V N 0.265 120.217 119.914 0.063 0.000 3.548 87 V HA -0.197 3.923 4.120 0.000 0.000 0.496 87 V C -0.238 175.923 176.094 0.111 0.000 0.682 87 V CA 1.096 63.440 62.300 0.073 0.000 2.033 87 V CB -1.219 30.627 31.823 0.037 0.000 2.463 87 V HN 0.326 nan 8.190 nan 0.000 0.506 88 V N 5.599 125.623 119.914 0.183 0.000 3.074 88 V HA 0.847 4.967 4.120 0.000 0.000 0.314 88 V C -0.442 175.937 176.094 0.474 0.000 1.117 88 V CA -0.780 61.670 62.300 0.251 0.000 1.014 88 V CB 2.468 34.407 31.823 0.194 0.000 1.057 88 V HN 0.805 nan 8.190 nan 0.000 0.438 89 F N 2.055 122.160 119.950 0.260 0.000 2.578 89 F HA 0.606 5.133 4.527 0.000 0.000 0.311 89 F C -0.695 175.260 175.800 0.259 0.000 1.094 89 F CA -0.776 57.439 58.000 0.358 0.000 0.923 89 F CB 1.914 41.002 39.000 0.147 0.000 1.230 89 F HN 0.758 nan 8.300 nan 0.000 0.450 90 D N 4.017 124.109 120.400 -0.514 0.000 2.312 90 D HA 0.193 4.833 4.640 0.000 0.000 0.248 90 D C 0.601 176.363 176.300 -0.897 0.000 1.086 90 D CA -0.431 53.203 54.000 -0.611 0.000 0.948 90 D CB 1.701 42.234 40.800 -0.446 0.000 1.162 90 D HN 0.646 nan 8.370 nan 0.000 0.446 91 R N 1.168 121.380 120.500 -0.479 0.000 2.060 91 R HA 0.102 4.442 4.340 0.000 0.000 0.225 91 R C 1.312 177.453 176.300 -0.266 0.000 1.155 91 R CA 1.910 57.805 56.100 -0.342 0.000 0.930 91 R CB -1.077 29.085 30.300 -0.229 0.000 0.829 91 R HN 0.820 nan 8.270 nan 0.000 0.433 92 G N 0.023 108.688 108.800 -0.224 0.000 2.326 92 G HA2 -0.238 3.722 3.960 0.000 0.000 0.286 92 G HA3 -0.238 3.722 3.960 0.000 0.000 0.286 92 G C 0.501 175.368 174.900 -0.055 0.000 1.096 92 G CA 0.511 45.525 45.100 -0.143 0.000 1.003 92 G HN 0.397 nan 8.290 nan 0.000 0.503 93 S N -1.038 114.628 115.700 -0.056 0.000 2.398 93 S HA -0.055 4.415 4.470 0.000 0.000 0.220 93 S C 1.612 176.218 174.600 0.010 0.000 1.038 93 S CA 1.551 59.734 58.200 -0.028 0.000 1.080 93 S CB -0.186 62.999 63.200 -0.025 0.000 1.039 93 S HN 0.604 nan 8.310 nan 0.000 0.419 94 Y N 2.107 122.408 120.300 0.002 0.000 2.883 94 Y HA 0.251 4.801 4.550 0.000 0.000 0.483 94 Y C 1.534 177.473 175.900 0.065 0.000 1.442 94 Y CA -0.097 58.025 58.100 0.036 0.000 2.027 94 Y CB -0.087 38.399 38.460 0.043 0.000 1.757 94 Y HN -0.034 nan 8.280 nan 0.000 0.680 95 K N -0.508 120.233 120.400 0.568 0.000 3.044 95 K HA -0.002 4.318 4.320 0.000 0.000 0.336 95 K C -0.993 175.783 176.600 0.294 0.000 1.014 95 K CA 0.317 56.822 56.287 0.365 0.000 1.380 95 K CB -0.586 32.093 32.500 0.298 0.000 1.480 95 K HN 0.560 nan 8.250 nan 0.000 0.595 96 Y N 1.531 121.926 120.300 0.159 0.000 2.529 96 Y HA 0.116 4.666 4.550 -0.000 0.000 0.319 96 Y C 0.942 176.843 175.900 0.002 0.000 1.063 96 Y CA -0.446 57.663 58.100 0.015 0.000 1.178 96 Y CB -0.249 38.217 38.460 0.011 0.000 1.123 96 Y HN 0.517 nan 8.280 nan 0.000 0.625 97 H N -0.710 118.425 119.070 0.109 0.000 2.357 97 H HA 0.229 4.785 4.556 0.000 0.000 0.301 97 H C 1.634 177.021 175.328 0.098 0.000 1.082 97 H CA 1.280 57.367 56.048 0.066 0.000 1.342 97 H CB -0.014 29.742 29.762 -0.009 0.000 1.389 97 H HN 0.593 nan 8.280 nan 0.000 0.511 98 G N -0.201 108.485 108.800 -0.190 0.000 3.578 98 G HA2 -0.119 3.841 3.960 0.000 0.000 0.220 98 G HA3 -0.119 3.841 3.960 0.000 0.000 0.220 98 G C 1.443 176.227 174.900 -0.192 0.000 0.933 98 G CA -0.017 45.050 45.100 -0.056 0.000 0.847 98 G HN 0.314 nan 8.290 nan 0.000 0.612 99 R N 0.372 120.597 120.500 -0.458 0.000 2.235 99 R HA 0.172 4.512 4.340 0.000 0.000 0.213 99 R C 2.163 178.238 176.300 -0.375 0.000 1.059 99 R CA 1.249 57.157 56.100 -0.321 0.000 0.997 99 R CB 0.076 30.253 30.300 -0.205 0.000 0.884 99 R HN 0.346 nan 8.270 nan 0.000 0.462 100 V N 0.500 120.067 119.914 -0.579 0.000 2.878 100 V HA -0.103 4.017 4.120 0.000 0.000 0.250 100 V C 2.122 177.956 176.094 -0.433 0.000 1.075 100 V CA 1.209 63.087 62.300 -0.704 0.000 1.096 100 V CB -0.210 30.727 31.823 -1.476 0.000 0.724 100 V HN 0.227 nan 8.190 nan 0.000 0.467 101 K N 1.437 121.761 120.400 -0.128 0.000 2.025 101 K HA 0.145 4.465 4.320 0.000 0.000 0.211 101 K C 1.327 177.913 176.600 -0.024 0.000 1.029 101 K CA 0.993 57.349 56.287 0.115 0.000 0.948 101 K CB -0.334 32.293 32.500 0.212 0.000 0.768 101 K HN 0.351 nan 8.250 nan 0.000 0.446 102 A N 1.984 124.783 122.820 -0.034 0.000 2.898 102 A HA 0.217 4.537 4.320 0.000 0.000 0.288 102 A C 0.355 177.894 177.584 -0.075 0.000 1.771 102 A CA 0.368 52.379 52.037 -0.043 0.000 1.383 102 A CB -0.652 18.331 19.000 -0.028 0.000 1.028 102 A HN 0.568 nan 8.150 nan 0.000 0.595 103 L N 0.871 122.040 121.223 -0.091 0.000 1.231 103 L HA 0.136 4.476 4.340 0.000 0.000 0.068 103 L C 1.753 178.539 176.870 -0.140 0.000 1.471 103 L CA 1.373 56.146 54.840 -0.112 0.000 1.150 103 L CB -0.963 41.010 42.059 -0.143 0.000 2.354 103 L HN 0.401 nan 8.230 nan 0.000 0.450 104 A N -0.724 121.987 122.820 -0.182 0.000 1.970 104 A HA 0.004 4.324 4.320 0.000 0.000 0.216 104 A C 1.641 179.123 177.584 -0.170 0.000 1.170 104 A CA 1.550 53.433 52.037 -0.257 0.000 0.645 104 A CB -0.499 18.303 19.000 -0.330 0.000 0.816 104 A HN 0.575 nan 8.150 nan 0.000 0.447 105 D N -0.698 119.649 120.400 -0.089 0.000 2.319 105 D HA 0.341 4.981 4.640 0.000 0.000 0.230 105 D C 0.789 177.066 176.300 -0.037 0.000 1.094 105 D CA 0.815 54.791 54.000 -0.039 0.000 0.856 105 D CB 0.257 41.056 40.800 -0.003 0.000 0.915 105 D HN 0.337 nan 8.370 nan 0.000 0.517 106 A N -0.877 121.909 122.820 -0.057 0.000 2.704 106 A HA 0.521 4.841 4.320 0.000 0.000 0.260 106 A C 1.438 178.989 177.584 -0.055 0.000 1.144 106 A CA 0.444 52.455 52.037 -0.044 0.000 0.985 106 A CB 0.377 19.353 19.000 -0.040 0.000 1.256 106 A HN 0.114 nan 8.150 nan 0.000 0.598 107 A N 1.085 123.856 122.820 -0.081 0.000 1.835 107 A HA 0.022 4.342 4.320 0.000 0.000 0.213 107 A C 1.897 179.451 177.584 -0.050 0.000 1.210 107 A CA 1.133 53.116 52.037 -0.090 0.000 0.605 107 A CB -0.429 18.471 19.000 -0.167 0.000 0.860 107 A HN 0.405 nan 8.150 nan 0.000 0.447 108 R N 0.081 120.559 120.500 -0.037 0.000 2.328 108 R HA -0.074 4.266 4.340 0.000 0.000 0.207 108 R C 1.868 178.168 176.300 0.001 0.000 1.056 108 R CA 0.871 56.972 56.100 0.003 0.000 1.016 108 R CB -0.226 30.093 30.300 0.030 0.000 0.872 108 R HN 0.786 nan 8.270 nan 0.000 0.471 109 E N 0.405 120.598 120.200 -0.012 0.000 2.038 109 E HA -0.184 4.166 4.350 0.000 0.000 0.195 109 E C 1.805 178.401 176.600 -0.005 0.000 1.000 109 E CA 1.619 58.014 56.400 -0.009 0.000 0.803 109 E CB -0.026 29.665 29.700 -0.016 0.000 0.750 109 E HN 0.437 nan 8.360 nan 0.000 0.448 110 G N -0.731 108.064 108.800 -0.009 0.000 2.645 110 G HA2 0.306 4.266 3.960 0.000 0.000 0.207 110 G HA3 0.306 4.266 3.960 0.000 0.000 0.207 110 G C 0.513 175.413 174.900 -0.000 0.000 1.145 110 G CA 0.431 45.527 45.100 -0.006 0.000 0.831 110 G HN 0.484 nan 8.290 nan 0.000 0.563 111 G N -1.397 107.403 108.800 -0.000 0.000 2.911 111 G HA2 0.559 4.519 3.960 0.000 0.000 0.299 111 G HA3 0.559 4.519 3.960 0.000 0.000 0.299 111 G C -1.395 173.515 174.900 0.017 0.000 1.283 111 G CA -0.711 44.395 45.100 0.009 0.000 0.805 111 G HN 0.721 nan 8.290 nan 0.000 0.548 112 L N -0.913 120.328 121.223 0.029 0.000 0.595 112 L HA -0.127 4.213 4.340 0.000 0.000 0.356 112 L C -0.845 176.074 176.870 0.082 0.000 1.004 112 L CA 0.487 55.358 54.840 0.053 0.000 1.223 112 L CB -0.334 41.751 42.059 0.043 0.000 0.049 112 L HN 0.870 nan 8.230 nan 0.000 0.097 113 D N 1.931 122.395 120.400 0.108 0.000 2.462 113 D HA 0.527 5.167 4.640 0.000 0.000 0.249 113 D C -0.680 175.737 176.300 0.195 0.000 1.117 113 D CA -0.293 53.781 54.000 0.123 0.000 0.900 113 D CB 0.472 41.318 40.800 0.076 0.000 1.039 113 D HN 0.342 nan 8.370 nan 0.000 0.516 114 F N 0.000 119.977 119.950 0.045 0.000 2.286 114 F HA 0.000 4.527 4.527 0.000 0.000 0.279 114 F CA 0.000 58.040 58.000 0.067 0.000 1.383 114 F CB 0.000 39.047 39.000 0.078 0.000 1.145 114 F HN 0.000 nan 8.300 nan 0.000 0.574