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 3d9r_1_D DATA FIRST_RESID 5 DATA SEQUENCE FNEELAVIEA AAIAYLTAFN RADIPAVIAT YTDDGVLXGP GRPAAVGKDE DATA SEQUENCE LAEVYLSVFE TVGFDXAYEI KEVVQTSADW AFVRSATEGT ETNKATGVVT DATA SEQUENCE PAAYQELFLL RKSATGSWQT ARYCTSKISP 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.796 175.800 -0.007 0.000 0.967 5 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 5 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 6 N N 1.345 120.030 118.700 -0.026 0.000 2.415 6 N HA 0.223 4.963 4.740 0.000 0.000 0.246 6 N C 0.100 175.435 175.510 -0.292 0.000 1.078 6 N CA 0.068 53.017 53.050 -0.169 0.000 0.942 6 N CB 0.669 39.129 38.487 -0.046 0.000 1.140 6 N HN 0.762 nan 8.380 nan 0.000 0.501 7 E N 1.639 121.483 120.200 -0.595 0.000 2.482 7 E HA -0.040 4.310 4.350 0.000 0.000 0.196 7 E C 0.362 176.873 176.600 -0.148 0.000 1.047 7 E CA 0.495 56.533 56.400 -0.604 0.000 0.869 7 E CB 0.466 29.782 29.700 -0.640 0.000 0.836 7 E HN 0.597 nan 8.360 nan 0.000 0.520 8 E N 0.447 120.581 120.200 -0.110 0.000 2.385 8 E HA 0.005 4.355 4.350 0.000 0.000 0.194 8 E C 2.077 178.550 176.600 -0.213 0.000 1.013 8 E CA 0.141 56.500 56.400 -0.069 0.000 0.866 8 E CB 0.220 29.956 29.700 0.060 0.000 0.832 8 E HN 0.323 nan 8.360 nan 0.000 0.500 9 L N 0.678 121.811 121.223 -0.150 0.000 2.017 9 L HA -0.151 4.190 4.340 0.000 0.000 0.208 9 L C 2.542 179.305 176.870 -0.178 0.000 1.073 9 L CA 1.342 56.069 54.840 -0.189 0.000 0.745 9 L CB -0.566 41.436 42.059 -0.095 0.000 0.894 9 L HN 0.060 nan 8.230 nan 0.000 0.432 10 A N -0.564 122.214 122.820 -0.071 0.000 1.972 10 A HA -0.127 4.193 4.320 0.000 0.000 0.219 10 A C 2.282 179.804 177.584 -0.104 0.000 1.169 10 A CA 1.635 53.638 52.037 -0.058 0.000 0.635 10 A CB -0.647 18.368 19.000 0.024 0.000 0.810 10 A HN 0.238 nan 8.150 nan 0.000 0.446 11 V N -0.204 119.631 119.914 -0.131 0.000 2.488 11 V HA -0.176 3.944 4.120 0.000 0.000 0.246 11 V C 2.345 178.252 176.094 -0.312 0.000 1.046 11 V CA 1.626 63.846 62.300 -0.134 0.000 1.053 11 V CB -0.563 31.251 31.823 -0.015 0.000 0.679 11 V HN 0.560 nan 8.190 nan 0.000 0.458 12 I N 0.050 120.261 120.570 -0.597 0.000 2.179 12 I HA -0.245 3.925 4.170 0.000 0.000 0.242 12 I C 2.627 178.475 176.117 -0.448 0.000 1.088 12 I CA 1.859 62.685 61.300 -0.790 0.000 1.357 12 I CB -0.329 37.093 38.000 -0.964 0.000 1.051 12 I HN 0.368 nan 8.210 nan 0.000 0.409 13 E N 1.174 121.168 120.200 -0.343 0.000 2.077 13 E HA -0.257 4.093 4.350 0.000 0.000 0.193 13 E C 2.277 178.733 176.600 -0.240 0.000 0.989 13 E CA 1.355 57.594 56.400 -0.268 0.000 0.800 13 E CB -0.016 29.575 29.700 -0.181 0.000 0.746 13 E HN 0.494 nan 8.360 nan 0.000 0.452 14 A N 1.158 123.867 122.820 -0.184 0.000 1.933 14 A HA -0.113 4.207 4.320 0.000 0.000 0.218 14 A C 2.354 179.850 177.584 -0.146 0.000 1.175 14 A CA 1.782 53.740 52.037 -0.131 0.000 0.628 14 A CB -0.619 18.335 19.000 -0.076 0.000 0.814 14 A HN 0.399 nan 8.150 nan 0.000 0.444 15 A N -0.111 122.612 122.820 -0.162 0.000 1.898 15 A HA 0.179 4.499 4.320 0.000 0.000 0.216 15 A C 2.517 179.954 177.584 -0.244 0.000 1.181 15 A CA 2.028 53.981 52.037 -0.141 0.000 0.620 15 A CB -1.037 17.922 19.000 -0.069 0.000 0.819 15 A HN 1.037 nan 8.150 nan 0.000 0.442 16 A N 0.136 122.688 122.820 -0.446 0.000 1.883 16 A HA -0.123 4.197 4.320 0.000 0.000 0.217 16 A C 2.120 179.425 177.584 -0.464 0.000 1.186 16 A CA 1.619 53.166 52.037 -0.817 0.000 0.624 16 A CB -0.670 17.638 19.000 -1.153 0.000 0.822 16 A HN 0.504 nan 8.150 nan 0.000 0.444 17 I N -0.274 120.068 120.570 -0.380 0.000 2.286 17 I HA -0.280 3.890 4.170 0.000 0.000 0.248 17 I C 2.912 178.889 176.117 -0.233 0.000 1.115 17 I CA 1.028 62.097 61.300 -0.384 0.000 1.392 17 I CB -0.377 37.463 38.000 -0.267 0.000 1.065 17 I HN 0.373 nan 8.210 nan 0.000 0.418 18 A N 0.174 122.909 122.820 -0.142 0.000 1.972 18 A HA -0.266 4.054 4.320 0.000 0.000 0.219 18 A C 2.262 179.823 177.584 -0.037 0.000 1.169 18 A CA 1.394 53.386 52.037 -0.073 0.000 0.635 18 A CB -0.860 18.110 19.000 -0.049 0.000 0.810 18 A HN 0.546 nan 8.150 nan 0.000 0.446 19 Y N 0.552 120.774 120.300 -0.131 0.000 2.133 19 Y HA -0.133 4.417 4.550 0.000 0.000 0.287 19 Y C 1.908 177.798 175.900 -0.016 0.000 1.134 19 Y CA 1.853 59.908 58.100 -0.076 0.000 1.133 19 Y CB -0.398 38.027 38.460 -0.058 0.000 0.987 19 Y HN 0.193 nan 8.280 nan 0.000 0.502 20 L N -0.034 121.145 121.223 -0.073 0.000 2.042 20 L HA -0.237 4.103 4.340 0.000 0.000 0.210 20 L C 2.657 179.465 176.870 -0.102 0.000 1.076 20 L CA 2.095 56.852 54.840 -0.140 0.000 0.749 20 L CB -1.173 40.752 42.059 -0.222 0.000 0.893 20 L HN 0.452 nan 8.230 nan 0.000 0.432 21 T N -2.941 111.554 114.554 -0.098 0.000 2.857 21 T HA -0.027 4.324 4.350 0.000 0.000 0.266 21 T C 1.951 176.618 174.700 -0.056 0.000 1.048 21 T CA 0.777 62.871 62.100 -0.009 0.000 1.139 21 T CB -0.248 68.633 68.868 0.021 0.000 0.874 21 T HN 0.278 nan 8.240 nan 0.000 0.455 22 A N 0.803 123.555 122.820 -0.113 0.000 1.898 22 A HA 0.125 4.445 4.320 0.000 0.000 0.216 22 A C 2.038 179.504 177.584 -0.197 0.000 1.181 22 A CA 1.287 53.239 52.037 -0.143 0.000 0.620 22 A CB -1.192 17.733 19.000 -0.125 0.000 0.819 22 A HN 0.516 nan 8.150 nan 0.000 0.442 23 F N 1.363 121.057 119.950 -0.426 0.000 2.069 23 F HA -0.240 4.287 4.527 0.000 0.000 0.298 23 F C 2.002 177.732 175.800 -0.117 0.000 1.113 23 F CA 2.195 59.998 58.000 -0.330 0.000 1.214 23 F CB -0.313 38.331 39.000 -0.593 0.000 0.978 23 F HN 0.331 nan 8.300 nan 0.000 0.474 24 N N 0.259 118.990 118.700 0.052 0.000 2.381 24 N HA -0.124 4.616 4.740 0.000 0.000 0.182 24 N C 1.480 176.942 175.510 -0.080 0.000 1.025 24 N CA 0.926 54.009 53.050 0.054 0.000 0.888 24 N CB -0.162 38.416 38.487 0.152 0.000 0.965 24 N HN 0.274 nan 8.380 nan 0.000 0.438 25 R N -0.183 120.229 120.500 -0.148 0.000 2.310 25 R HA 0.236 4.576 4.340 0.000 0.000 0.202 25 R C 0.591 176.681 176.300 -0.350 0.000 0.933 25 R CA 0.553 56.541 56.100 -0.187 0.000 1.054 25 R CB 0.080 30.296 30.300 -0.141 0.000 0.985 25 R HN 0.172 nan 8.270 nan 0.000 0.489 26 A N 2.181 124.641 122.820 -0.601 0.000 2.799 26 A HA -0.195 4.125 4.320 0.000 0.000 0.287 26 A C -0.078 177.051 177.584 -0.759 0.000 1.484 26 A CA 1.083 52.409 52.037 -1.186 0.000 0.813 26 A CB -1.648 16.664 19.000 -1.146 0.000 1.009 26 A HN 0.416 nan 8.150 nan 0.000 0.545 27 D N -0.247 119.887 120.400 -0.444 0.000 2.441 27 D HA 0.475 5.115 4.640 0.000 0.000 0.221 27 D C 1.069 177.259 176.300 -0.184 0.000 1.156 27 D CA -0.207 53.642 54.000 -0.252 0.000 0.896 27 D CB -0.079 40.619 40.800 -0.171 0.000 1.028 27 D HN 0.443 nan 8.370 nan 0.000 0.509 28 I N 4.463 124.956 120.570 -0.128 0.000 2.252 28 I HA -0.114 4.056 4.170 0.000 0.000 0.245 28 I C -0.723 175.395 176.117 0.002 0.000 1.102 28 I CA 0.498 61.793 61.300 -0.008 0.000 1.385 28 I CB -0.891 37.172 38.000 0.105 0.000 1.064 28 I HN 0.329 nan 8.210 nan 0.000 0.414 29 P HA -0.178 nan 4.420 nan 0.000 0.215 29 P C 1.547 178.853 177.300 0.010 0.000 1.153 29 P CA 1.822 64.929 63.100 0.011 0.000 0.853 29 P CB -0.022 31.679 31.700 0.001 0.000 0.788 30 A N -0.616 122.194 122.820 -0.018 0.000 1.908 30 A HA -0.172 4.148 4.320 0.000 0.000 0.218 30 A C 2.376 179.964 177.584 0.008 0.000 1.181 30 A CA 1.869 53.897 52.037 -0.015 0.000 0.627 30 A CB -1.742 17.231 19.000 -0.045 0.000 0.818 30 A HN 0.029 nan 8.150 nan 0.000 0.445 31 V N 0.481 120.383 119.914 -0.019 0.000 2.295 31 V HA -0.248 3.872 4.120 0.000 0.000 0.246 31 V C 2.426 178.621 176.094 0.168 0.000 1.049 31 V CA 1.846 64.159 62.300 0.021 0.000 1.024 31 V CB -0.619 31.088 31.823 -0.194 0.000 0.648 31 V HN 0.521 nan 8.190 nan 0.000 0.447 32 I N 0.641 121.284 120.570 0.122 0.000 2.335 32 I HA -0.210 3.960 4.170 0.000 0.000 0.251 32 I C 2.596 178.837 176.117 0.207 0.000 1.129 32 I CA 1.889 63.303 61.300 0.189 0.000 1.402 32 I CB -1.656 36.411 38.000 0.111 0.000 1.069 32 I HN 0.317 nan 8.210 nan 0.000 0.424 33 A N 0.507 123.405 122.820 0.130 0.000 2.067 33 A HA -0.160 4.160 4.320 0.000 0.000 0.219 33 A C 2.281 179.922 177.584 0.094 0.000 1.158 33 A CA 1.909 54.002 52.037 0.093 0.000 0.661 33 A CB -0.968 18.062 19.000 0.050 0.000 0.801 33 A HN 0.548 nan 8.150 nan 0.000 0.452 34 T N -3.947 110.672 114.554 0.109 0.000 3.085 34 T HA 0.082 4.433 4.350 0.000 0.000 0.263 34 T C 0.487 175.166 174.700 -0.035 0.000 1.127 34 T CA 0.305 62.420 62.100 0.026 0.000 1.103 34 T CB -0.440 68.433 68.868 0.009 0.000 0.921 34 T HN 0.316 nan 8.240 nan 0.000 0.510 35 Y N 2.757 123.084 120.300 0.044 0.000 2.376 35 Y HA 0.437 4.987 4.550 0.000 0.000 0.325 35 Y C 1.450 177.369 175.900 0.031 0.000 1.199 35 Y CA -0.924 57.200 58.100 0.041 0.000 1.206 35 Y CB 1.054 39.551 38.460 0.061 0.000 1.229 35 Y HN 0.130 nan 8.280 nan 0.000 0.480 36 T N -2.020 112.654 114.554 0.201 0.000 2.734 36 T HA -0.016 4.334 4.350 0.000 0.000 0.314 36 T C 0.674 175.453 174.700 0.130 0.000 1.057 36 T CA -0.473 61.698 62.100 0.118 0.000 1.047 36 T CB 0.565 69.482 68.868 0.082 0.000 0.991 36 T HN 0.571 nan 8.240 nan 0.000 0.540 37 D N 0.722 121.169 120.400 0.078 0.000 2.144 37 D HA -0.072 4.569 4.640 0.000 0.000 0.199 37 D C 1.467 177.804 176.300 0.061 0.000 0.984 37 D CA 1.361 55.398 54.000 0.062 0.000 0.834 37 D CB -0.247 40.577 40.800 0.040 0.000 0.955 37 D HN 0.871 nan 8.370 nan 0.000 0.465 38 D N -0.034 120.410 120.400 0.073 0.000 2.395 38 D HA 0.088 4.728 4.640 0.000 0.000 0.226 38 D C 0.883 177.241 176.300 0.098 0.000 1.146 38 D CA -0.349 53.694 54.000 0.072 0.000 0.830 38 D CB -0.700 40.144 40.800 0.073 0.000 0.958 38 D HN -0.078 nan 8.370 nan 0.000 0.501 39 G N 0.037 108.916 108.800 0.131 0.000 2.391 39 G HA2 0.333 4.294 3.960 0.000 0.000 0.234 39 G HA3 0.333 4.294 3.960 0.000 0.000 0.234 39 G C -0.162 174.800 174.900 0.103 0.000 1.284 39 G CA -0.208 45.020 45.100 0.214 0.000 0.873 39 G HN 0.148 nan 8.290 nan 0.000 0.549 40 V N 3.426 123.440 119.914 0.166 0.000 2.495 40 V HA 0.485 4.605 4.120 0.000 0.000 0.298 40 V C 0.138 176.320 176.094 0.147 0.000 1.031 40 V CA -0.758 61.596 62.300 0.090 0.000 0.871 40 V CB 1.162 33.033 31.823 0.081 0.000 0.988 40 V HN 0.777 nan 8.190 nan 0.000 0.432 44 P HA 0.455 nan 4.420 nan 0.000 0.275 44 P C 0.950 178.272 177.300 0.036 0.000 1.228 44 P CA 1.312 64.438 63.100 0.043 0.000 0.786 44 P CB 1.206 32.962 31.700 0.092 0.000 0.927 45 G N 1.133 109.944 108.800 0.019 0.000 2.159 45 G HA2 -0.248 3.712 3.960 0.000 0.000 0.256 45 G HA3 -0.248 3.712 3.960 0.000 0.000 0.256 45 G C 0.152 175.053 174.900 0.001 0.000 0.977 45 G CA -0.171 44.938 45.100 0.016 0.000 0.652 45 G HN 0.657 nan 8.290 nan 0.000 0.531 46 R N 0.154 120.647 120.500 -0.012 0.000 2.626 46 R HA 0.511 4.851 4.340 0.000 0.000 0.274 46 R C -2.474 173.807 176.300 -0.032 0.000 1.031 46 R CA -1.464 54.621 56.100 -0.026 0.000 0.898 46 R CB 2.213 32.487 30.300 -0.043 0.000 1.222 46 R HN 0.138 nan 8.270 nan 0.000 0.455 47 P HA 0.159 nan 4.420 nan 0.000 0.274 47 P C -0.775 176.501 177.300 -0.041 0.000 1.237 47 P CA -0.537 62.545 63.100 -0.031 0.000 0.793 47 P CB 0.582 32.268 31.700 -0.024 0.000 0.977 48 A N 1.289 124.087 122.820 -0.036 0.000 2.566 48 A HA 0.364 4.684 4.320 0.000 0.000 0.245 48 A C 0.655 178.213 177.584 -0.044 0.000 1.056 48 A CA 0.250 52.264 52.037 -0.038 0.000 0.757 48 A CB -0.829 18.157 19.000 -0.024 0.000 0.979 48 A HN 0.653 nan 8.150 nan 0.000 0.508 49 A N 3.246 126.027 122.820 -0.064 0.000 2.252 49 A HA 0.556 4.876 4.320 0.000 0.000 0.309 49 A C -0.242 177.304 177.584 -0.063 0.000 1.285 49 A CA -0.392 51.599 52.037 -0.075 0.000 0.900 49 A CB 0.276 19.201 19.000 -0.124 0.000 1.157 49 A HN 1.051 nan 8.150 nan 0.000 0.536 50 V N 2.651 122.541 119.914 -0.039 0.000 2.357 50 V HA 0.762 4.882 4.120 0.000 0.000 0.284 50 V C 0.678 176.761 176.094 -0.019 0.000 1.018 50 V CA 0.613 62.901 62.300 -0.019 0.000 0.841 50 V CB 0.356 32.177 31.823 -0.002 0.000 0.991 50 V HN 1.925 nan 8.190 nan 0.000 0.437 51 G N 4.507 113.296 108.800 -0.020 0.000 2.675 51 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 51 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 51 G C 0.087 174.969 174.900 -0.031 0.000 1.215 51 G CA -0.167 44.928 45.100 -0.009 0.000 0.777 51 G HN 0.632 nan 8.290 nan 0.000 0.638 52 K N -0.098 120.297 120.400 -0.008 0.000 2.147 52 K HA -0.094 4.226 4.320 0.000 0.000 0.205 52 K C 1.916 178.520 176.600 0.007 0.000 1.049 52 K CA 1.787 58.072 56.287 -0.003 0.000 0.936 52 K CB -0.103 32.416 32.500 0.031 0.000 0.722 52 K HN 0.540 nan 8.250 nan 0.000 0.446 53 D N 1.062 121.467 120.400 0.008 0.000 2.087 53 D HA -0.165 4.475 4.640 0.000 0.000 0.192 53 D C 1.774 178.077 176.300 0.005 0.000 0.993 53 D CA 1.295 55.302 54.000 0.012 0.000 0.828 53 D CB -0.230 40.576 40.800 0.010 0.000 0.968 53 D HN 0.254 nan 8.370 nan 0.000 0.448 54 E N -0.075 120.118 120.200 -0.012 0.000 2.058 54 E HA -0.169 4.182 4.350 0.000 0.000 0.194 54 E C 2.126 178.700 176.600 -0.044 0.000 0.997 54 E CA 0.406 56.789 56.400 -0.027 0.000 0.801 54 E CB -0.090 29.588 29.700 -0.036 0.000 0.746 54 E HN 0.083 nan 8.360 nan 0.000 0.450 55 L N 0.925 122.110 121.223 -0.063 0.000 2.021 55 L HA -0.258 4.082 4.340 0.000 0.000 0.215 55 L C 2.393 179.319 176.870 0.094 0.000 1.074 55 L CA 2.112 56.913 54.840 -0.065 0.000 0.760 55 L CB -1.324 40.643 42.059 -0.154 0.000 0.889 55 L HN 0.099 nan 8.230 nan 0.000 0.433 56 A N -1.171 121.709 122.820 0.101 0.000 1.883 56 A HA -0.192 4.129 4.320 0.000 0.000 0.217 56 A C 2.172 179.829 177.584 0.122 0.000 1.186 56 A CA 1.573 53.697 52.037 0.145 0.000 0.624 56 A CB -0.439 18.615 19.000 0.091 0.000 0.822 56 A HN 0.438 nan 8.150 nan 0.000 0.444 57 E N -0.137 120.098 120.200 0.059 0.000 2.085 57 E HA -0.130 4.221 4.350 0.000 0.000 0.194 57 E C 2.242 178.854 176.600 0.020 0.000 0.994 57 E CA 1.375 57.798 56.400 0.038 0.000 0.801 57 E CB -0.716 28.993 29.700 0.015 0.000 0.743 57 E HN 0.391 nan 8.360 nan 0.000 0.453 58 V N 0.624 120.517 119.914 -0.034 0.000 2.295 58 V HA -0.254 3.866 4.120 0.000 0.000 0.246 58 V C 2.145 178.172 176.094 -0.111 0.000 1.049 58 V CA 1.656 63.886 62.300 -0.116 0.000 1.024 58 V CB -0.664 31.015 31.823 -0.240 0.000 0.648 58 V HN 0.190 nan 8.190 nan 0.000 0.447 59 Y N -0.873 119.435 120.300 0.013 0.000 2.224 59 Y HA -0.169 4.381 4.550 0.000 0.000 0.289 59 Y C 2.192 178.113 175.900 0.034 0.000 1.146 59 Y CA 1.227 59.329 58.100 0.003 0.000 1.182 59 Y CB -0.565 37.985 38.460 0.150 0.000 0.983 59 Y HN 0.148 nan 8.280 nan 0.000 0.524 60 L N -0.722 120.647 121.223 0.242 0.000 2.017 60 L HA -0.206 4.134 4.340 0.000 0.000 0.208 60 L C 2.594 179.546 176.870 0.137 0.000 1.073 60 L CA 2.062 57.028 54.840 0.210 0.000 0.745 60 L CB -1.485 40.660 42.059 0.144 0.000 0.894 60 L HN 0.226 nan 8.230 nan 0.000 0.432 61 S N -1.334 114.408 115.700 0.069 0.000 2.359 61 S HA -0.177 4.293 4.470 0.000 0.000 0.224 61 S C 2.069 176.680 174.600 0.018 0.000 1.035 61 S CA 1.636 59.857 58.200 0.036 0.000 1.018 61 S CB -0.417 62.788 63.200 0.009 0.000 0.876 61 S HN 0.298 nan 8.310 nan 0.000 0.448 62 V N 1.016 120.903 119.914 -0.045 0.000 2.231 62 V HA -0.179 3.941 4.120 0.000 0.000 0.248 62 V C 2.154 178.211 176.094 -0.062 0.000 1.054 62 V CA 2.281 64.525 62.300 -0.094 0.000 1.015 62 V CB -0.942 30.743 31.823 -0.230 0.000 0.638 62 V HN 0.547 nan 8.190 nan 0.000 0.444 63 F N 0.082 120.119 119.950 0.144 0.000 2.456 63 F HA 0.004 4.531 4.527 0.000 0.000 0.298 63 F C 2.339 178.164 175.800 0.041 0.000 1.104 63 F CA 0.723 58.769 58.000 0.077 0.000 1.435 63 F CB -0.659 38.358 39.000 0.028 0.000 1.078 63 F HN 0.222 nan 8.300 nan 0.000 0.546 64 E N -0.368 119.947 120.200 0.191 0.000 2.150 64 E HA -0.134 4.216 4.350 0.000 0.000 0.193 64 E C 1.806 178.452 176.600 0.075 0.000 0.985 64 E CA 1.726 58.194 56.400 0.112 0.000 0.814 64 E CB -0.114 29.636 29.700 0.083 0.000 0.752 64 E HN 0.331 nan 8.360 nan 0.000 0.466 65 T N -0.367 114.225 114.554 0.064 0.000 3.033 65 T HA 0.105 4.455 4.350 0.000 0.000 0.248 65 T C 0.478 175.181 174.700 0.005 0.000 1.040 65 T CA 0.197 62.315 62.100 0.031 0.000 1.133 65 T CB 0.694 69.578 68.868 0.025 0.000 0.895 65 T HN -0.151 nan 8.240 nan 0.000 0.465 66 V N 0.791 120.706 119.914 0.001 0.000 2.789 66 V HA 0.735 4.855 4.120 0.000 0.000 0.311 66 V C -0.049 175.999 176.094 -0.077 0.000 1.073 66 V CA -1.133 61.094 62.300 -0.120 0.000 0.921 66 V CB 1.895 33.550 31.823 -0.280 0.000 1.009 66 V HN 0.379 nan 8.190 nan 0.000 0.426 67 G N 2.344 111.057 108.800 -0.144 0.000 2.368 67 G HA2 0.675 4.635 3.960 0.000 0.000 0.320 67 G HA3 0.675 4.635 3.960 0.000 0.000 0.320 67 G C -1.308 173.503 174.900 -0.147 0.000 1.158 67 G CA -0.234 44.842 45.100 -0.041 0.000 0.912 67 G HN 0.364 nan 8.290 nan 0.000 0.456 68 F N 1.284 121.333 119.950 0.164 0.000 2.458 68 F HA 0.423 4.951 4.527 0.000 0.000 0.336 68 F C 0.278 176.166 175.800 0.146 0.000 1.114 68 F CA -0.642 57.475 58.000 0.196 0.000 0.987 68 F CB 2.446 41.639 39.000 0.322 0.000 1.130 68 F HN 0.432 nan 8.300 nan 0.000 0.458 72 Y N -0.297 120.057 120.300 0.089 0.000 2.549 72 Y HA 0.891 5.441 4.550 0.000 0.000 0.339 72 Y C -0.254 175.692 175.900 0.077 0.000 1.053 72 Y CA -0.980 57.177 58.100 0.096 0.000 1.105 72 Y CB 1.518 40.042 38.460 0.105 0.000 1.258 72 Y HN 0.784 nan 8.280 nan 0.000 0.478 73 E N 2.455 122.833 120.200 0.297 0.000 2.275 73 E HA 0.425 4.776 4.350 0.000 0.000 0.270 73 E C -1.566 175.195 176.600 0.268 0.000 0.882 73 E CA -0.897 55.626 56.400 0.204 0.000 0.758 73 E CB 1.566 31.330 29.700 0.107 0.000 1.195 73 E HN 0.669 nan 8.360 nan 0.000 0.419 74 I N 4.767 125.481 120.570 0.241 0.000 2.342 74 I HA 0.132 4.302 4.170 0.000 0.000 0.291 74 I C 1.015 177.198 176.117 0.110 0.000 1.010 74 I CA -0.239 61.159 61.300 0.163 0.000 1.308 74 I CB 1.084 39.150 38.000 0.110 0.000 1.400 74 I HN 0.531 nan 8.210 nan 0.000 0.488 75 K N 4.877 125.342 120.400 0.109 0.000 2.214 75 K HA 0.120 4.440 4.320 0.000 0.000 0.201 75 K C 0.328 176.971 176.600 0.071 0.000 1.049 75 K CA 0.702 57.043 56.287 0.090 0.000 0.978 75 K CB 0.573 33.136 32.500 0.105 0.000 0.842 75 K HN 0.770 nan 8.250 nan 0.000 0.474 76 E N -0.480 119.764 120.200 0.073 0.000 2.375 76 E HA 0.406 4.756 4.350 0.000 0.000 0.280 76 E C -1.306 175.272 176.600 -0.037 0.000 0.972 76 E CA -0.842 55.575 56.400 0.030 0.000 0.782 76 E CB 1.963 31.709 29.700 0.076 0.000 1.229 76 E HN -0.266 nan 8.360 nan 0.000 0.439 77 V N 1.708 121.542 119.914 -0.134 0.000 2.482 77 V HA 0.421 4.542 4.120 0.000 0.000 0.295 77 V C -0.827 175.053 176.094 -0.356 0.000 1.026 77 V CA -0.702 61.452 62.300 -0.243 0.000 0.856 77 V CB 1.527 33.228 31.823 -0.204 0.000 1.001 77 V HN 0.596 nan 8.190 nan 0.000 0.424 78 V N 4.482 124.017 119.914 -0.631 0.000 2.531 78 V HA 0.467 4.588 4.120 0.000 0.000 0.301 78 V C -0.282 175.511 176.094 -0.502 0.000 1.034 78 V CA -0.631 61.282 62.300 -0.646 0.000 0.865 78 V CB 1.893 33.134 31.823 -0.969 0.000 0.995 78 V HN 0.928 nan 8.190 nan 0.000 0.424 79 Q N 1.934 121.575 119.800 -0.265 0.000 2.296 79 Q HA 0.353 4.693 4.340 0.000 0.000 0.257 79 Q C 0.910 176.910 176.000 -0.001 0.000 0.942 79 Q CA 0.099 55.833 55.803 -0.116 0.000 0.939 79 Q CB 1.647 30.335 28.738 -0.082 0.000 1.198 79 Q HN 0.993 nan 8.270 nan 0.000 0.429 80 T N -0.614 114.014 114.554 0.122 0.000 3.040 80 T HA 0.182 4.532 4.350 0.000 0.000 0.252 80 T C 0.647 175.450 174.700 0.171 0.000 1.064 80 T CA 0.622 62.819 62.100 0.163 0.000 1.110 80 T CB 0.223 69.235 68.868 0.241 0.000 0.921 80 T HN 0.529 nan 8.240 nan 0.000 0.480 81 S N -0.745 115.098 115.700 0.238 0.000 2.727 81 S HA 0.765 5.235 4.470 0.000 0.000 0.278 81 S C 1.355 176.101 174.600 0.243 0.000 1.186 81 S CA -0.363 57.967 58.200 0.216 0.000 0.836 81 S CB 0.847 64.182 63.200 0.226 0.000 1.186 81 S HN 0.326 nan 8.310 nan 0.000 0.499 82 A N 0.723 123.651 122.820 0.180 0.000 1.892 82 A HA -0.072 4.248 4.320 0.000 0.000 0.218 82 A C 1.230 178.888 177.584 0.124 0.000 1.188 82 A CA 2.232 54.350 52.037 0.135 0.000 0.631 82 A CB -0.991 18.050 19.000 0.069 0.000 0.822 82 A HN 0.792 nan 8.150 nan 0.000 0.447 83 D N -3.408 117.052 120.400 0.099 0.000 2.431 83 D HA 0.216 4.856 4.640 0.000 0.000 0.213 83 D C -0.823 175.274 176.300 -0.339 0.000 1.130 83 D CA 0.073 53.933 54.000 -0.234 0.000 0.834 83 D CB 0.173 40.817 40.800 -0.261 0.000 0.985 83 D HN 0.570 nan 8.370 nan 0.000 0.504 84 W N 0.739 122.209 121.300 0.283 0.000 3.022 84 W HA 0.654 5.314 4.660 -0.000 0.000 0.335 84 W C -0.505 176.245 176.519 0.384 0.000 1.133 84 W CA -0.742 56.820 57.345 0.362 0.000 1.219 84 W CB 1.707 31.290 29.460 0.204 0.000 1.409 84 W HN -0.220 nan 8.180 nan 0.000 0.507 85 A N 2.302 125.466 122.820 0.573 0.000 2.602 85 A HA 0.924 5.244 4.320 0.000 0.000 0.290 85 A C -1.887 175.876 177.584 0.297 0.000 1.114 85 A CA -0.753 51.402 52.037 0.197 0.000 0.683 85 A CB 1.225 20.073 19.000 -0.253 0.000 1.281 85 A HN 0.837 nan 8.150 nan 0.000 0.416 86 F N -1.206 118.796 119.950 0.087 0.000 2.613 86 F HA 0.865 5.392 4.527 0.000 0.000 0.314 86 F C -1.209 174.617 175.800 0.043 0.000 1.075 86 F CA -1.251 56.812 58.000 0.104 0.000 0.945 86 F CB 1.516 40.593 39.000 0.127 0.000 1.310 86 F HN 0.380 nan 8.300 nan 0.000 0.467 87 V N 2.290 122.403 119.914 0.333 0.000 2.638 87 V HA 0.588 4.709 4.120 0.000 0.000 0.306 87 V C -0.820 175.525 176.094 0.417 0.000 1.052 87 V CA -0.811 61.606 62.300 0.195 0.000 0.885 87 V CB 1.911 33.681 31.823 -0.088 0.000 0.999 87 V HN 0.918 nan 8.190 nan 0.000 0.424 88 R N 2.569 123.258 120.500 0.315 0.000 2.494 88 R HA 0.774 5.114 4.340 0.000 0.000 0.305 88 R C -0.298 176.146 176.300 0.240 0.000 0.959 88 R CA -0.058 56.215 56.100 0.287 0.000 0.864 88 R CB 1.753 32.192 30.300 0.232 0.000 1.159 88 R HN 0.981 nan 8.270 nan 0.000 0.446 89 S N 1.984 117.847 115.700 0.272 0.000 2.697 89 S HA 0.912 5.382 4.470 0.000 0.000 0.289 89 S C -1.216 173.507 174.600 0.205 0.000 1.149 89 S CA -0.866 57.483 58.200 0.249 0.000 0.850 89 S CB 2.076 65.471 63.200 0.324 0.000 1.151 89 S HN 0.687 nan 8.310 nan 0.000 0.491 90 A N 0.658 123.600 122.820 0.204 0.000 2.498 90 A HA 0.940 5.261 4.320 0.000 0.000 0.298 90 A C -0.337 177.376 177.584 0.216 0.000 1.075 90 A CA -0.577 51.568 52.037 0.180 0.000 0.714 90 A CB 1.482 20.562 19.000 0.134 0.000 1.299 90 A HN 1.641 nan 8.150 nan 0.000 0.407 91 T N -1.083 113.600 114.554 0.215 0.000 2.903 91 T HA 0.803 5.153 4.350 0.000 0.000 0.299 91 T C -0.858 173.974 174.700 0.221 0.000 1.093 91 T CA -0.438 61.799 62.100 0.229 0.000 1.002 91 T CB 1.742 70.745 68.868 0.225 0.000 1.127 91 T HN 1.173 nan 8.240 nan 0.000 0.488 92 E N 0.403 120.721 120.200 0.197 0.000 2.412 92 E HA 0.744 5.094 4.350 0.000 0.000 0.279 92 E C -0.195 176.512 176.600 0.178 0.000 0.984 92 E CA -1.159 55.352 56.400 0.184 0.000 0.788 92 E CB 1.434 31.209 29.700 0.125 0.000 1.277 92 E HN 1.161 nan 8.360 nan 0.000 0.455 93 G N 0.769 109.678 108.800 0.181 0.000 2.564 93 G HA2 0.331 4.291 3.960 0.000 0.000 0.139 93 G HA3 0.331 4.291 3.960 0.000 0.000 0.139 93 G C -0.843 174.157 174.900 0.167 0.000 1.147 93 G CA -0.019 45.180 45.100 0.166 0.000 1.031 93 G HN 1.091 nan 8.290 nan 0.000 0.482 94 T N -1.809 112.852 114.554 0.178 0.000 2.924 94 T HA 0.772 5.123 4.350 0.000 0.000 0.291 94 T C -1.016 173.782 174.700 0.164 0.000 1.045 94 T CA -0.350 61.837 62.100 0.144 0.000 1.015 94 T CB 2.815 71.735 68.868 0.087 0.000 1.103 94 T HN 0.647 nan 8.240 nan 0.000 0.496 95 E N 0.567 120.815 120.200 0.080 0.000 2.218 95 E HA 0.479 4.829 4.350 0.000 0.000 0.263 95 E C -1.190 175.357 176.600 -0.087 0.000 0.879 95 E CA -0.711 55.646 56.400 -0.072 0.000 0.762 95 E CB 1.652 31.327 29.700 -0.042 0.000 1.166 95 E HN 0.754 nan 8.360 nan 0.000 0.415 96 T N 3.481 117.957 114.554 -0.131 0.000 2.794 96 T HA 0.228 4.578 4.350 0.000 0.000 0.280 96 T C -0.142 174.498 174.700 -0.100 0.000 0.987 96 T CA -0.783 61.269 62.100 -0.079 0.000 0.993 96 T CB 0.833 69.676 68.868 -0.043 0.000 0.939 96 T HN 0.352 nan 8.240 nan 0.000 0.449 97 N N 2.499 121.163 118.700 -0.060 0.000 2.408 97 N HA 0.105 4.845 4.740 0.000 0.000 0.257 97 N C 0.873 176.366 175.510 -0.028 0.000 1.064 97 N CA -0.245 52.777 53.050 -0.047 0.000 0.952 97 N CB 0.783 39.254 38.487 -0.027 0.000 1.093 97 N HN 0.512 nan 8.380 nan 0.000 0.490 98 K N 2.542 122.929 120.400 -0.023 0.000 2.211 98 K HA -0.090 4.230 4.320 0.000 0.000 0.203 98 K C 1.656 178.255 176.600 -0.001 0.000 1.050 98 K CA 1.108 57.391 56.287 -0.007 0.000 0.945 98 K CB 0.125 32.629 32.500 0.007 0.000 0.732 98 K HN 0.612 nan 8.250 nan 0.000 0.451 99 A N 1.168 123.988 122.820 -0.001 0.000 1.832 99 A HA -0.166 4.155 4.320 0.000 0.000 0.214 99 A C 2.321 179.905 177.584 -0.000 0.000 1.200 99 A CA 2.304 54.342 52.037 0.002 0.000 0.610 99 A CB -1.077 17.925 19.000 0.003 0.000 0.842 99 A HN 0.436 nan 8.150 nan 0.000 0.444 100 T N -4.530 110.022 114.554 -0.003 0.000 3.014 100 T HA 0.362 4.712 4.350 0.000 0.000 0.263 100 T C 1.543 176.241 174.700 -0.003 0.000 1.078 100 T CA 1.330 63.428 62.100 -0.002 0.000 1.135 100 T CB -0.052 68.815 68.868 -0.002 0.000 0.895 100 T HN 1.867 nan 8.240 nan 0.000 0.480 101 G N 0.620 109.417 108.800 -0.006 0.000 2.176 101 G HA2 -0.225 3.735 3.960 0.000 0.000 0.253 101 G HA3 -0.225 3.735 3.960 0.000 0.000 0.253 101 G C 0.102 174.999 174.900 -0.006 0.000 0.979 101 G CA -0.000 45.096 45.100 -0.005 0.000 0.641 101 G HN 0.734 nan 8.290 nan 0.000 0.530 102 V N 1.463 121.373 119.914 -0.007 0.000 2.521 102 V HA 0.402 4.522 4.120 0.000 0.000 0.286 102 V C 0.918 177.007 176.094 -0.008 0.000 1.034 102 V CA -0.182 62.116 62.300 -0.005 0.000 1.045 102 V CB 1.526 33.347 31.823 -0.003 0.000 0.974 102 V HN 0.314 nan 8.190 nan 0.000 0.480 103 V N 5.344 125.257 119.914 -0.001 0.000 2.407 103 V HA 0.646 4.766 4.120 0.000 0.000 0.278 103 V C 0.338 176.438 176.094 0.011 0.000 1.037 103 V CA -0.284 62.018 62.300 0.003 0.000 0.900 103 V CB 1.525 33.354 31.823 0.010 0.000 0.983 103 V HN 1.043 nan 8.190 nan 0.000 0.459 104 T N 3.157 117.721 114.554 0.016 0.000 2.903 104 T HA 0.646 4.996 4.350 0.000 0.000 0.299 104 T C -3.094 171.634 174.700 0.047 0.000 1.093 104 T CA -2.240 59.876 62.100 0.026 0.000 1.002 104 T CB 2.472 71.351 68.868 0.019 0.000 1.127 104 T HN 0.442 nan 8.240 nan 0.000 0.488 105 P HA 0.494 nan 4.420 nan 0.000 0.271 105 P C -1.082 176.268 177.300 0.082 0.000 1.218 105 P CA -0.275 62.865 63.100 0.067 0.000 0.780 105 P CB 0.675 32.404 31.700 0.047 0.000 0.901 106 A N 1.503 124.401 122.820 0.130 0.000 2.520 106 A HA 0.754 5.074 4.320 0.000 0.000 0.298 106 A C -1.329 176.355 177.584 0.167 0.000 1.051 106 A CA -0.568 51.564 52.037 0.158 0.000 0.690 106 A CB 1.694 20.908 19.000 0.356 0.000 1.281 106 A HN 0.591 nan 8.150 nan 0.000 0.402 107 A N 1.110 123.952 122.820 0.036 0.000 2.422 107 A HA 0.837 5.157 4.320 0.000 0.000 0.302 107 A C -1.620 175.918 177.584 -0.076 0.000 1.041 107 A CA -0.348 51.733 52.037 0.073 0.000 0.708 107 A CB 0.874 19.894 19.000 0.034 0.000 1.257 107 A HN 0.926 nan 8.150 nan 0.000 0.414 108 Y N 0.227 120.564 120.300 0.063 0.000 2.605 108 Y HA 0.623 5.173 4.550 0.000 0.000 0.343 108 Y C 0.145 176.056 175.900 0.018 0.000 1.036 108 Y CA -0.591 57.523 58.100 0.023 0.000 1.065 108 Y CB 2.126 40.578 38.460 -0.012 0.000 1.288 108 Y HN 0.756 nan 8.280 nan 0.000 0.481 109 Q N 0.446 120.338 119.800 0.153 0.000 2.347 109 Q HA 0.750 5.090 4.340 0.000 0.000 0.271 109 Q C -1.818 174.183 176.000 0.003 0.000 1.064 109 Q CA -1.146 54.705 55.803 0.080 0.000 0.800 109 Q CB 3.003 31.766 28.738 0.041 0.000 1.304 109 Q HN 0.609 nan 8.270 nan 0.000 0.438 110 E N 1.597 121.794 120.200 -0.004 0.000 2.272 110 E HA 0.528 4.878 4.350 0.000 0.000 0.269 110 E C -1.748 174.794 176.600 -0.096 0.000 0.877 110 E CA -0.747 55.551 56.400 -0.170 0.000 0.755 110 E CB 2.369 32.021 29.700 -0.079 0.000 1.192 110 E HN 0.501 nan 8.360 nan 0.000 0.422 111 L N 3.456 124.521 121.223 -0.263 0.000 2.333 111 L HA 0.573 4.914 4.340 0.000 0.000 0.280 111 L C -1.800 175.019 176.870 -0.086 0.000 1.004 111 L CA -0.389 54.419 54.840 -0.053 0.000 0.820 111 L CB 0.431 42.443 42.059 -0.078 0.000 1.247 111 L HN 0.440 nan 8.230 nan 0.000 0.416 112 F N 5.562 125.606 119.950 0.157 0.000 2.436 112 F HA 0.539 5.067 4.527 0.000 0.000 0.340 112 F C -0.435 175.487 175.800 0.203 0.000 1.113 112 F CA -0.702 57.411 58.000 0.190 0.000 1.022 112 F CB 1.356 40.422 39.000 0.110 0.000 1.128 112 F HN 0.149 nan 8.300 nan 0.000 0.466 113 L N 4.863 126.309 121.223 0.372 0.000 2.280 113 L HA 0.502 4.842 4.340 0.000 0.000 0.287 113 L C -0.722 176.379 176.870 0.385 0.000 1.023 113 L CA -0.431 54.654 54.840 0.407 0.000 0.819 113 L CB 0.966 43.254 42.059 0.381 0.000 1.212 113 L HN 0.429 nan 8.230 nan 0.000 0.420 114 L N 3.937 125.385 121.223 0.374 0.000 2.334 114 L HA 0.638 4.978 4.340 0.000 0.000 0.276 114 L C 0.068 177.030 176.870 0.155 0.000 1.014 114 L CA -0.422 54.578 54.840 0.267 0.000 0.815 114 L CB 1.610 43.828 42.059 0.265 0.000 1.268 114 L HN 0.455 nan 8.230 nan 0.000 0.428 115 R N 2.053 122.433 120.500 -0.200 0.000 2.494 115 R HA 0.358 4.698 4.340 0.000 0.000 0.305 115 R C -0.707 175.172 176.300 -0.703 0.000 0.959 115 R CA -0.830 54.785 56.100 -0.808 0.000 0.864 115 R CB 1.309 30.956 30.300 -1.088 0.000 1.159 115 R HN 0.518 nan 8.270 nan 0.000 0.446 116 K N 2.678 122.370 120.400 -1.179 0.000 2.349 116 K HA 0.055 4.375 4.320 0.000 0.000 0.288 116 K C -0.133 176.046 176.600 -0.702 0.000 1.058 116 K CA 0.004 55.501 56.287 -1.316 0.000 0.953 116 K CB 0.748 32.265 32.500 -1.638 0.000 0.997 116 K HN 0.742 nan 8.250 nan 0.000 0.477 117 S N 3.068 118.465 115.700 -0.505 0.000 2.608 117 S HA 0.138 4.609 4.470 0.000 0.000 0.261 117 S C 1.329 175.775 174.600 -0.257 0.000 1.314 117 S CA -0.013 58.003 58.200 -0.306 0.000 0.992 117 S CB 1.445 64.520 63.200 -0.208 0.000 0.935 117 S HN 0.625 nan 8.310 nan 0.000 0.564 118 A N 0.927 123.644 122.820 -0.172 0.000 2.076 118 A HA 0.006 4.326 4.320 0.000 0.000 0.220 118 A C 2.093 179.605 177.584 -0.120 0.000 1.160 118 A CA 1.758 53.717 52.037 -0.130 0.000 0.653 118 A CB -1.523 17.425 19.000 -0.087 0.000 0.801 118 A HN 1.238 nan 8.150 nan 0.000 0.455 119 T N -4.934 109.546 114.554 -0.122 0.000 3.163 119 T HA 0.442 4.792 4.350 0.000 0.000 0.252 119 T C 1.199 175.827 174.700 -0.120 0.000 1.056 119 T CA 0.927 62.967 62.100 -0.100 0.000 0.947 119 T CB 0.085 68.909 68.868 -0.074 0.000 1.016 119 T HN 1.630 nan 8.240 nan 0.000 0.554 120 G N 0.853 109.543 108.800 -0.183 0.000 2.175 120 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 120 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 120 G C 0.131 174.885 174.900 -0.244 0.000 0.982 120 G CA 0.112 45.086 45.100 -0.209 0.000 0.641 120 G HN 1.046 nan 8.290 nan 0.000 0.527 121 S N -0.441 115.116 115.700 -0.238 0.000 2.508 121 S HA 0.633 5.103 4.470 0.000 0.000 0.284 121 S C -0.148 174.304 174.600 -0.248 0.000 1.192 121 S CA -0.510 57.600 58.200 -0.151 0.000 1.070 121 S CB 0.569 63.721 63.200 -0.079 0.000 1.004 121 S HN 0.361 nan 8.310 nan 0.000 0.493 122 W N 3.200 124.439 121.300 -0.101 0.000 2.322 122 W HA 0.476 5.136 4.660 0.000 0.000 0.307 122 W C 0.507 176.952 176.519 -0.122 0.000 1.220 122 W CA -0.375 56.894 57.345 -0.126 0.000 1.210 122 W CB 0.788 30.174 29.460 -0.123 0.000 1.223 122 W HN 0.589 nan 8.180 nan 0.000 0.511 123 Q N 1.265 121.108 119.800 0.073 0.000 2.423 123 Q HA 0.419 4.759 4.340 0.000 0.000 0.278 123 Q C -0.698 175.304 176.000 0.004 0.000 1.097 123 Q CA -1.102 54.704 55.803 0.006 0.000 0.809 123 Q CB 2.168 30.887 28.738 -0.032 0.000 1.391 123 Q HN 0.182 nan 8.270 nan 0.000 0.428 124 T N 1.332 115.840 114.554 -0.076 0.000 2.752 124 T HA 0.235 4.585 4.350 0.000 0.000 0.295 124 T C 0.793 175.514 174.700 0.036 0.000 0.923 124 T CA 0.061 62.110 62.100 -0.085 0.000 1.112 124 T CB 0.905 69.496 68.868 -0.461 0.000 0.884 124 T HN 0.722 nan 8.240 nan 0.000 0.525 125 A N 4.701 127.604 122.820 0.138 0.000 1.903 125 A HA 0.186 4.506 4.320 0.000 0.000 0.213 125 A C 1.097 178.846 177.584 0.275 0.000 1.185 125 A CA 0.706 52.872 52.037 0.215 0.000 0.628 125 A CB 0.271 19.441 19.000 0.282 0.000 0.830 125 A HN 0.549 nan 8.150 nan 0.000 0.446 126 R N -2.282 118.381 120.500 0.272 0.000 2.651 126 R HA 0.531 4.871 4.340 0.000 0.000 0.278 126 R C -2.176 174.268 176.300 0.240 0.000 1.010 126 R CA -0.439 55.808 56.100 0.245 0.000 0.896 126 R CB 1.297 31.709 30.300 0.187 0.000 1.211 126 R HN 0.329 nan 8.270 nan 0.000 0.456 127 Y N 1.257 121.578 120.300 0.035 0.000 2.433 127 Y HA 0.481 5.032 4.550 0.000 0.000 0.337 127 Y C -1.334 174.489 175.900 -0.128 0.000 1.026 127 Y CA -0.819 57.200 58.100 -0.134 0.000 1.037 127 Y CB 1.374 39.697 38.460 -0.228 0.000 1.245 127 Y HN 0.719 nan 8.280 nan 0.000 0.443 128 C N 3.237 122.142 119.300 -0.657 0.000 2.498 128 C HA 0.846 5.307 4.460 0.000 0.000 0.316 128 C C -0.182 174.318 174.990 -0.817 0.000 1.209 128 C CA -1.001 57.673 59.018 -0.574 0.000 1.518 128 C CB 1.048 28.617 27.740 -0.285 0.000 2.147 128 C HN 0.905 nan 8.230 nan 0.000 0.483 129 T N 1.875 116.082 114.554 -0.579 0.000 2.881 129 T HA 0.765 5.115 4.350 0.000 0.000 0.290 129 T C -0.396 174.244 174.700 -0.101 0.000 1.000 129 T CA -0.035 61.839 62.100 -0.375 0.000 0.978 129 T CB 0.948 69.595 68.868 -0.369 0.000 0.997 129 T HN 1.060 nan 8.240 nan 0.000 0.443 130 S N 3.807 119.501 115.700 -0.009 0.000 2.536 130 S HA 0.612 5.083 4.470 0.000 0.000 0.298 130 S C -0.655 173.961 174.600 0.028 0.000 1.083 130 S CA -1.080 57.136 58.200 0.026 0.000 0.995 130 S CB 1.661 64.840 63.200 -0.034 0.000 1.058 130 S HN 0.736 nan 8.310 nan 0.000 0.488 131 K N 1.675 122.010 120.400 -0.108 0.000 2.316 131 K HA 0.370 4.691 4.320 0.000 0.000 0.289 131 K C 0.468 176.920 176.600 -0.246 0.000 1.070 131 K CA -0.432 55.585 56.287 -0.450 0.000 0.928 131 K CB 0.233 32.469 32.500 -0.440 0.000 1.039 131 K HN 0.702 nan 8.250 nan 0.000 0.480 132 I N 1.241 121.673 120.570 -0.230 0.000 2.277 132 I HA -0.126 4.044 4.170 0.000 0.000 0.243 132 I C 1.006 177.055 176.117 -0.112 0.000 1.094 132 I CA 0.736 61.966 61.300 -0.118 0.000 1.393 132 I CB 0.157 38.117 38.000 -0.066 0.000 1.078 132 I HN 0.414 nan 8.210 nan 0.000 0.417 133 S N 1.210 116.821 115.700 -0.147 0.000 2.473 133 S HA 0.438 4.909 4.470 0.000 0.000 0.307 133 S C -2.297 172.244 174.600 -0.099 0.000 1.094 133 S CA -1.680 56.467 58.200 -0.088 0.000 1.070 133 S CB 1.169 64.339 63.200 -0.049 0.000 1.019 133 S HN -0.085 nan 8.310 nan 0.000 0.480 134 P HA 0.000 nan 4.420 nan 0.000 0.216 134 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 134 P CB 0.000 31.683 31.700 -0.028 0.000 0.726