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 1hnz_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.427 176.300 0.212 0.000 2.045 5 D CA 0.000 54.025 54.000 0.041 0.000 0.868 5 D CB 0.000 40.745 40.800 -0.092 0.000 0.688 6 F N 1.552 121.508 119.950 0.010 0.000 2.427 6 F HA 0.341 4.868 4.527 0.000 0.000 0.352 6 F C 0.990 176.798 175.800 0.012 0.000 1.100 6 F CA -0.320 57.687 58.000 0.012 0.000 1.191 6 F CB 1.435 40.445 39.000 0.017 0.000 1.128 6 F HN 0.154 nan 8.300 nan 0.000 0.533 7 E N 3.301 123.597 120.200 0.161 0.000 2.195 7 E HA 0.236 4.586 4.350 0.000 0.000 0.271 7 E C -1.312 175.306 176.600 0.030 0.000 0.923 7 E CA -0.672 55.775 56.400 0.078 0.000 0.790 7 E CB 1.512 31.241 29.700 0.049 0.000 1.155 7 E HN 0.605 nan 8.360 nan 0.000 0.402 8 E N 3.206 123.426 120.200 0.033 0.000 2.129 8 E HA 0.272 4.622 4.350 0.000 0.000 0.268 8 E C -1.071 175.537 176.600 0.013 0.000 0.900 8 E CA -0.519 55.893 56.400 0.020 0.000 0.755 8 E CB 1.558 31.279 29.700 0.034 0.000 1.117 8 E HN 0.244 nan 8.360 nan 0.000 0.410 9 K N 2.731 123.133 120.400 0.004 0.000 2.270 9 K HA 0.411 4.731 4.320 0.000 0.000 0.255 9 K C -0.556 176.051 176.600 0.012 0.000 0.936 9 K CA -0.799 55.491 56.287 0.005 0.000 0.809 9 K CB 1.944 34.441 32.500 -0.004 0.000 1.131 9 K HN 0.287 nan 8.250 nan 0.000 0.427 10 M N 6.129 125.740 119.600 0.017 0.000 2.044 10 M HA 0.149 4.629 4.480 0.000 0.000 0.333 10 M C 0.269 176.585 176.300 0.026 0.000 1.004 10 M CA -0.507 54.810 55.300 0.030 0.000 0.954 10 M CB 0.530 33.150 32.600 0.034 0.000 1.468 10 M HN 0.649 nan 8.290 nan 0.000 0.414 11 I N 4.517 125.102 120.570 0.025 0.000 2.034 11 I HA -0.162 4.008 4.170 0.000 0.000 0.228 11 I C 0.942 177.069 176.117 0.017 0.000 1.041 11 I CA 1.266 62.571 61.300 0.008 0.000 1.321 11 I CB -0.888 37.105 38.000 -0.012 0.000 1.062 11 I HN 0.617 nan 8.210 nan 0.000 0.389 12 L N 0.506 121.751 121.223 0.036 0.000 2.393 12 L HA 0.636 4.976 4.340 0.000 0.000 0.260 12 L C -0.796 176.139 176.870 0.107 0.000 1.002 12 L CA -1.062 53.809 54.840 0.050 0.000 0.818 12 L CB 1.683 43.754 42.059 0.020 0.000 1.369 12 L HN 0.332 nan 8.230 nan 0.000 0.412 13 I N 0.413 121.050 120.570 0.112 0.000 2.534 13 I HA 0.719 4.889 4.170 0.000 0.000 0.288 13 I C -0.527 175.686 176.117 0.160 0.000 1.077 13 I CA -0.753 60.645 61.300 0.163 0.000 1.051 13 I CB 2.121 40.210 38.000 0.148 0.000 1.234 13 I HN 0.897 nan 8.210 nan 0.000 0.425 14 R N 4.347 124.955 120.500 0.180 0.000 2.832 14 R HA 0.583 4.923 4.340 0.000 0.000 0.271 14 R C 0.025 176.359 176.300 0.057 0.000 0.996 14 R CA -1.030 55.140 56.100 0.117 0.000 0.977 14 R CB 2.083 32.441 30.300 0.097 0.000 1.168 14 R HN 0.632 nan 8.270 nan 0.000 0.482 15 R N 0.733 121.201 120.500 -0.054 0.000 2.276 15 R HA -0.011 4.329 4.340 0.000 0.000 0.196 15 R C -0.329 175.790 176.300 -0.300 0.000 0.961 15 R CA 0.894 56.784 56.100 -0.350 0.000 1.024 15 R CB -0.230 29.907 30.300 -0.271 0.000 0.940 15 R HN 0.960 nan 8.270 nan 0.000 0.480 16 T N -0.003 114.494 114.554 -0.095 0.000 0.604 16 T HA -0.225 4.125 4.350 0.000 0.000 0.769 16 T C -0.580 174.128 174.700 0.013 0.000 0.992 16 T CA 0.679 62.763 62.100 -0.027 0.000 4.043 16 T CB -0.133 68.728 68.868 -0.012 0.000 2.285 16 T HN 0.400 nan 8.240 nan 0.000 0.397 17 A N 5.435 128.276 122.820 0.035 0.000 2.384 17 A HA 0.881 5.201 4.320 0.000 0.000 0.312 17 A C 0.030 177.568 177.584 -0.077 0.000 1.113 17 A CA -0.790 51.237 52.037 -0.017 0.000 0.779 17 A CB 1.717 20.724 19.000 0.012 0.000 1.307 17 A HN 1.037 nan 8.150 nan 0.000 0.436 18 R N 1.668 122.075 120.500 -0.155 0.000 2.807 18 R HA 0.624 4.964 4.340 0.000 0.000 0.276 18 R C -1.500 174.708 176.300 -0.154 0.000 0.979 18 R CA -0.758 55.271 56.100 -0.119 0.000 0.928 18 R CB 1.402 31.643 30.300 -0.099 0.000 1.191 18 R HN 0.710 nan 8.270 nan 0.000 0.471 19 M N 2.412 121.950 119.600 -0.103 0.000 2.404 19 M HA 0.399 4.879 4.480 0.000 0.000 0.338 19 M C -0.513 175.739 176.300 -0.081 0.000 1.150 19 M CA -0.606 54.635 55.300 -0.098 0.000 1.016 19 M CB 1.746 34.306 32.600 -0.066 0.000 1.672 19 M HN 0.514 nan 8.290 nan 0.000 0.448 20 Q N 0.665 120.416 119.800 -0.082 0.000 2.456 20 Q HA 0.687 5.027 4.340 0.000 0.000 0.283 20 Q C -1.016 174.955 176.000 -0.047 0.000 1.084 20 Q CA -0.651 55.116 55.803 -0.060 0.000 0.801 20 Q CB 2.306 31.005 28.738 -0.065 0.000 1.434 20 Q HN 0.845 nan 8.270 nan 0.000 0.419 21 A N -0.004 122.795 122.820 -0.034 0.000 2.520 21 A HA 0.457 4.777 4.320 0.000 0.000 0.245 21 A C 0.952 178.520 177.584 -0.027 0.000 1.072 21 A CA 1.087 53.109 52.037 -0.026 0.000 0.761 21 A CB -0.597 18.392 19.000 -0.019 0.000 1.004 21 A HN 1.155 nan 8.150 nan 0.000 0.499 22 G N 0.986 109.772 108.800 -0.024 0.000 2.198 22 G HA2 0.362 4.322 3.960 0.000 0.000 0.257 22 G HA3 0.362 4.322 3.960 0.000 0.000 0.257 22 G C 1.182 176.064 174.900 -0.030 0.000 1.042 22 G CA 0.748 45.836 45.100 -0.021 0.000 0.791 22 G HN 3.092 nan 8.290 nan 0.000 0.502 23 G N -1.852 106.921 108.800 -0.045 0.000 2.339 23 G HA2 0.433 4.393 3.960 0.000 0.000 0.381 23 G HA3 0.433 4.393 3.960 0.000 0.000 0.381 23 G C -0.530 174.295 174.900 -0.125 0.000 1.400 23 G CA -0.314 44.746 45.100 -0.067 0.000 1.002 23 G HN 0.701 nan 8.290 nan 0.000 0.633 24 R N -0.138 120.244 120.500 -0.195 0.000 2.500 24 R HA 0.731 5.071 4.340 0.000 0.000 0.277 24 R C -0.082 175.866 176.300 -0.587 0.000 1.026 24 R CA -0.599 55.272 56.100 -0.383 0.000 1.058 24 R CB 1.274 31.296 30.300 -0.463 0.000 1.078 24 R HN 0.478 nan 8.270 nan 0.000 0.509 25 R N 2.445 122.558 120.500 -0.644 0.000 2.507 25 R HA 0.231 4.571 4.340 0.000 0.000 0.298 25 R C -0.887 175.116 176.300 -0.495 0.000 1.087 25 R CA -0.435 55.347 56.100 -0.530 0.000 0.917 25 R CB 1.029 31.194 30.300 -0.225 0.000 1.173 25 R HN 0.405 nan 8.270 nan 0.000 0.472 26 F N 1.530 121.450 119.950 -0.049 0.000 2.435 26 F HA 0.446 4.973 4.527 0.000 0.000 0.316 26 F C 1.039 176.755 175.800 -0.139 0.000 1.220 26 F CA -0.211 57.708 58.000 -0.134 0.000 1.241 26 F CB 0.548 39.441 39.000 -0.177 0.000 1.234 26 F HN 0.287 nan 8.300 nan 0.000 0.569 27 R N -0.198 120.240 120.500 -0.102 0.000 2.733 27 R HA 0.627 4.967 4.340 0.000 0.000 0.272 27 R C -2.361 173.637 176.300 -0.503 0.000 1.029 27 R CA -0.763 55.272 56.100 -0.109 0.000 0.888 27 R CB 1.405 31.689 30.300 -0.027 0.000 1.251 27 R HN 0.510 nan 8.270 nan 0.000 0.464 28 F N -0.297 119.686 119.950 0.054 0.000 2.561 28 F HA 0.571 5.098 4.527 0.000 0.000 0.313 28 F C 0.343 176.142 175.800 -0.001 0.000 1.126 28 F CA -0.557 57.466 58.000 0.038 0.000 0.918 28 F CB 2.702 41.717 39.000 0.024 0.000 1.199 28 F HN 0.599 nan 8.300 nan 0.000 0.444 29 G N 1.194 110.089 108.800 0.157 0.000 2.415 29 G HA2 0.729 4.689 3.960 0.000 0.000 0.327 29 G HA3 0.729 4.689 3.960 0.000 0.000 0.327 29 G C -1.654 173.361 174.900 0.192 0.000 1.182 29 G CA -0.837 44.289 45.100 0.044 0.000 0.924 29 G HN 0.866 nan 8.290 nan 0.000 0.470 30 A N 2.464 125.344 122.820 0.099 0.000 2.371 30 A HA 0.741 5.061 4.320 0.000 0.000 0.311 30 A C -0.889 176.918 177.584 0.372 0.000 1.068 30 A CA -0.578 51.588 52.037 0.215 0.000 0.744 30 A CB 1.529 20.597 19.000 0.113 0.000 1.239 30 A HN 0.673 nan 8.150 nan 0.000 0.435 31 L N 3.584 125.014 121.223 0.344 0.000 2.294 31 L HA 0.530 4.870 4.340 0.000 0.000 0.283 31 L C -1.203 175.761 176.870 0.157 0.000 1.015 31 L CA -0.560 54.462 54.840 0.304 0.000 0.831 31 L CB 1.397 43.524 42.059 0.112 0.000 1.217 31 L HN 0.507 nan 8.230 nan 0.000 0.420 32 V N 5.146 125.152 119.914 0.153 0.000 2.495 32 V HA 0.420 4.540 4.120 0.000 0.000 0.298 32 V C -0.078 176.048 176.094 0.053 0.000 1.031 32 V CA -0.633 61.719 62.300 0.087 0.000 0.871 32 V CB 2.367 34.240 31.823 0.083 0.000 0.988 32 V HN 0.391 nan 8.190 nan 0.000 0.432 33 V N 5.510 125.433 119.914 0.015 0.000 2.435 33 V HA 0.556 4.676 4.120 0.000 0.000 0.290 33 V C -0.206 175.858 176.094 -0.051 0.000 1.030 33 V CA -0.576 61.712 62.300 -0.020 0.000 0.881 33 V CB 1.758 33.564 31.823 -0.028 0.000 0.983 33 V HN 0.571 nan 8.190 nan 0.000 0.445 34 V N 3.688 123.536 119.914 -0.111 0.000 2.540 34 V HA 0.951 5.071 4.120 0.000 0.000 0.302 34 V C 0.481 176.375 176.094 -0.332 0.000 1.035 34 V CA 0.097 62.277 62.300 -0.200 0.000 0.873 34 V CB 1.730 33.410 31.823 -0.238 0.000 0.992 34 V HN 1.064 nan 8.190 nan 0.000 0.428 35 G N 2.448 111.069 108.800 -0.297 0.000 2.727 35 G HA2 0.615 4.575 3.960 0.000 0.000 0.289 35 G HA3 0.615 4.575 3.960 0.000 0.000 0.289 35 G C -0.661 174.171 174.900 -0.113 0.000 1.418 35 G CA 0.022 44.962 45.100 -0.268 0.000 0.818 35 G HN 0.628 nan 8.290 nan 0.000 0.486 36 D N -2.096 118.318 120.400 0.022 0.000 2.520 36 D HA 0.063 4.704 4.640 0.000 0.000 0.223 36 D C 1.042 177.396 176.300 0.089 0.000 1.186 36 D CA -0.438 53.670 54.000 0.181 0.000 0.821 36 D CB 0.117 41.116 40.800 0.332 0.000 1.072 36 D HN 0.541 nan 8.370 nan 0.000 0.518 37 R N -0.977 119.545 120.500 0.038 0.000 4.000 37 R HA -0.217 4.123 4.340 0.000 0.000 0.348 37 R C 0.026 176.343 176.300 0.027 0.000 1.204 37 R CA 1.129 57.242 56.100 0.022 0.000 0.987 37 R CB -1.863 28.452 30.300 0.024 0.000 1.446 37 R HN 0.148 nan 8.270 nan 0.000 0.555 38 Q N -0.170 119.656 119.800 0.042 0.000 2.211 38 Q HA 0.297 4.637 4.340 0.000 0.000 0.301 38 Q C 0.516 176.537 176.000 0.034 0.000 0.884 38 Q CA 0.758 56.585 55.803 0.041 0.000 1.115 38 Q CB 1.222 29.995 28.738 0.058 0.000 1.217 38 Q HN 0.440 nan 8.270 nan 0.000 0.451 39 G N 1.270 110.080 108.800 0.018 0.000 2.212 39 G HA2 -0.297 3.663 3.960 0.000 0.000 0.255 39 G HA3 -0.297 3.663 3.960 0.000 0.000 0.255 39 G C -0.233 174.675 174.900 0.014 0.000 1.062 39 G CA -0.007 45.099 45.100 0.008 0.000 0.815 39 G HN 0.251 nan 8.290 nan 0.000 0.497 40 R N -0.771 119.736 120.500 0.011 0.000 2.569 40 R HA 0.525 4.865 4.340 0.000 0.000 0.293 40 R C -0.298 175.949 176.300 -0.088 0.000 1.186 40 R CA -0.375 55.727 56.100 0.004 0.000 0.956 40 R CB 2.203 32.563 30.300 0.100 0.000 1.196 40 R HN 0.616 nan 8.270 nan 0.000 0.444 41 V N -1.007 118.845 119.914 -0.104 0.000 2.914 41 V HA 1.007 5.127 4.120 0.000 0.000 0.314 41 V C -0.027 175.976 176.094 -0.150 0.000 1.084 41 V CA -1.002 61.203 62.300 -0.157 0.000 0.963 41 V CB 2.216 33.977 31.823 -0.103 0.000 1.025 41 V HN 0.719 nan 8.190 nan 0.000 0.432 42 G N 2.119 110.809 108.800 -0.183 0.000 2.719 42 G HA2 0.636 4.596 3.960 0.000 0.000 0.298 42 G HA3 0.636 4.596 3.960 0.000 0.000 0.298 42 G C -1.751 173.104 174.900 -0.076 0.000 1.433 42 G CA -0.676 44.348 45.100 -0.126 0.000 1.034 42 G HN 0.908 nan 8.290 nan 0.000 0.517 43 L N 1.892 123.103 121.223 -0.020 0.000 2.329 43 L HA 0.884 5.224 4.340 0.000 0.000 0.279 43 L C 0.125 177.055 176.870 0.100 0.000 1.014 43 L CA -0.756 54.108 54.840 0.040 0.000 0.814 43 L CB 1.966 44.064 42.059 0.066 0.000 1.257 43 L HN 0.693 nan 8.230 nan 0.000 0.424 44 G N 3.135 112.029 108.800 0.157 0.000 2.719 44 G HA2 0.470 4.430 3.960 0.000 0.000 0.298 44 G HA3 0.470 4.430 3.960 0.000 0.000 0.298 44 G C -2.105 173.013 174.900 0.363 0.000 1.433 44 G CA -0.303 44.942 45.100 0.241 0.000 1.034 44 G HN 0.357 nan 8.290 nan 0.000 0.517 45 F N 2.693 122.769 119.950 0.209 0.000 2.427 45 F HA 0.764 5.291 4.527 0.000 0.000 0.348 45 F C 0.224 176.187 175.800 0.273 0.000 1.125 45 F CA -1.222 56.898 58.000 0.199 0.000 0.989 45 F CB 1.840 40.953 39.000 0.189 0.000 1.165 45 F HN 0.634 nan 8.300 nan 0.000 0.442 46 G N 4.862 113.578 108.800 -0.139 0.000 2.591 46 G HA2 0.618 4.578 3.960 0.000 0.000 0.306 46 G HA3 0.618 4.578 3.960 0.000 0.000 0.306 46 G C -1.767 172.993 174.900 -0.235 0.000 1.334 46 G CA -0.935 44.144 45.100 -0.034 0.000 0.981 46 G HN 0.458 nan 8.290 nan 0.000 0.491 47 K N -0.113 120.200 120.400 -0.145 0.000 2.281 47 K HA 0.939 5.259 4.320 0.000 0.000 0.242 47 K C -0.205 176.408 176.600 0.022 0.000 0.971 47 K CA -0.487 55.748 56.287 -0.087 0.000 0.834 47 K CB 2.515 34.950 32.500 -0.108 0.000 1.181 47 K HN 1.048 nan 8.250 nan 0.000 0.435 48 A N 0.745 123.609 122.820 0.074 0.000 2.567 48 A HA 0.429 4.749 4.320 0.000 0.000 0.291 48 A C -2.335 175.353 177.584 0.174 0.000 1.048 48 A CA -1.077 51.014 52.037 0.089 0.000 0.661 48 A CB 0.340 19.369 19.000 0.047 0.000 1.288 48 A HN 0.499 nan 8.150 nan 0.000 0.424 49 P HA -0.152 nan 4.420 nan 0.000 0.217 49 P C 0.165 177.625 177.300 0.266 0.000 1.148 49 P CA 1.562 64.790 63.100 0.212 0.000 0.834 49 P CB 0.176 31.948 31.700 0.120 0.000 0.783 50 E N -1.604 118.643 120.200 0.079 0.000 2.266 50 E HA 0.225 4.575 4.350 0.000 0.000 0.268 50 E C 1.097 177.516 176.600 -0.302 0.000 0.879 50 E CA -0.852 55.439 56.400 -0.183 0.000 0.762 50 E CB 2.363 31.983 29.700 -0.133 0.000 1.199 50 E HN -0.350 nan 8.360 nan 0.000 0.422 51 V N 2.849 122.333 119.914 -0.716 0.000 2.236 51 V HA -0.294 3.826 4.120 0.000 0.000 0.255 51 V C -1.035 174.956 176.094 -0.172 0.000 1.068 51 V CA 2.336 64.375 62.300 -0.436 0.000 1.044 51 V CB -1.487 30.064 31.823 -0.452 0.000 0.653 51 V HN 0.662 nan 8.190 nan 0.000 0.448 52 P HA -0.184 nan 4.420 nan 0.000 0.213 52 P C 2.045 179.305 177.300 -0.067 0.000 1.176 52 P CA 1.607 64.651 63.100 -0.093 0.000 0.919 52 P CB -0.182 31.462 31.700 -0.093 0.000 0.791 53 L N -1.304 119.879 121.223 -0.067 0.000 2.064 53 L HA -0.312 4.028 4.340 0.000 0.000 0.216 53 L C 2.432 179.278 176.870 -0.041 0.000 1.077 53 L CA 1.990 56.800 54.840 -0.050 0.000 0.766 53 L CB -1.242 40.796 42.059 -0.034 0.000 0.890 53 L HN 0.003 nan 8.230 nan 0.000 0.435 54 A N -0.512 122.296 122.820 -0.021 0.000 1.877 54 A HA -0.136 4.184 4.320 0.000 0.000 0.216 54 A C 2.287 179.869 177.584 -0.004 0.000 1.186 54 A CA 1.802 53.840 52.037 0.001 0.000 0.620 54 A CB -0.800 18.234 19.000 0.056 0.000 0.822 54 A HN 0.210 nan 8.150 nan 0.000 0.443 55 V N -0.327 119.586 119.914 -0.002 0.000 2.287 55 V HA -0.300 3.820 4.120 0.000 0.000 0.248 55 V C 2.733 178.831 176.094 0.006 0.000 1.053 55 V CA 2.314 64.622 62.300 0.012 0.000 1.027 55 V CB -0.949 30.875 31.823 0.001 0.000 0.646 55 V HN 0.525 nan 8.190 nan 0.000 0.447 56 Q N 0.371 120.161 119.800 -0.018 0.000 2.002 56 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 56 Q C 2.303 178.280 176.000 -0.038 0.000 0.988 56 Q CA 2.063 57.852 55.803 -0.024 0.000 0.843 56 Q CB -0.591 28.118 28.738 -0.049 0.000 0.908 56 Q HN 0.604 nan 8.270 nan 0.000 0.420 57 K N -0.601 119.743 120.400 -0.093 0.000 2.107 57 K HA -0.257 4.063 4.320 0.000 0.000 0.211 57 K C 1.826 178.293 176.600 -0.221 0.000 1.049 57 K CA 1.532 57.687 56.287 -0.220 0.000 0.927 57 K CB -0.283 32.093 32.500 -0.206 0.000 0.714 57 K HN 0.238 nan 8.250 nan 0.000 0.452 58 A N 0.527 123.331 122.820 -0.027 0.000 1.845 58 A HA -0.104 4.216 4.320 0.000 0.000 0.215 58 A C 2.409 180.055 177.584 0.104 0.000 1.195 58 A CA 2.064 54.165 52.037 0.106 0.000 0.616 58 A CB -1.509 17.564 19.000 0.122 0.000 0.832 58 A HN 0.556 nan 8.150 nan 0.000 0.443 59 G N -1.469 107.375 108.800 0.073 0.000 2.513 59 G HA2 -0.352 3.608 3.960 0.000 0.000 0.219 59 G HA3 -0.352 3.608 3.960 0.000 0.000 0.219 59 G C 1.553 176.520 174.900 0.111 0.000 1.160 59 G CA 1.549 46.698 45.100 0.082 0.000 0.767 59 G HN 0.607 nan 8.290 nan 0.000 0.571 60 Y N 0.764 121.034 120.300 -0.051 0.000 2.070 60 Y HA -0.200 4.350 4.550 0.000 0.000 0.280 60 Y C 2.647 178.571 175.900 0.040 0.000 1.148 60 Y CA 1.460 59.525 58.100 -0.058 0.000 1.125 60 Y CB -0.759 37.583 38.460 -0.196 0.000 0.975 60 Y HN 0.256 nan 8.280 nan 0.000 0.492 61 Y N 0.062 120.280 120.300 -0.137 0.000 2.256 61 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 61 Y C 2.704 178.526 175.900 -0.129 0.000 1.155 61 Y CA 0.823 58.794 58.100 -0.216 0.000 1.203 61 Y CB -1.437 36.997 38.460 -0.045 0.000 0.980 61 Y HN 0.288 nan 8.280 nan 0.000 0.530 62 A N -0.219 122.665 122.820 0.106 0.000 1.897 62 A HA -0.158 4.162 4.320 0.000 0.000 0.215 62 A C 2.336 179.913 177.584 -0.011 0.000 1.181 62 A CA 1.395 53.461 52.037 0.047 0.000 0.620 62 A CB -0.591 18.436 19.000 0.045 0.000 0.821 62 A HN 0.339 nan 8.150 nan 0.000 0.443 63 R N -0.031 120.476 120.500 0.011 0.000 2.105 63 R HA -0.086 4.254 4.340 0.000 0.000 0.239 63 R C 0.581 176.911 176.300 0.049 0.000 1.135 63 R CA 1.090 57.231 56.100 0.069 0.000 0.967 63 R CB -0.125 30.277 30.300 0.170 0.000 0.861 63 R HN 0.509 nan 8.270 nan 0.000 0.442 64 R N 0.488 120.969 120.500 -0.032 0.000 2.500 64 R HA 0.101 4.441 4.340 0.000 0.000 0.275 64 R C -0.183 176.099 176.300 -0.031 0.000 1.051 64 R CA -0.115 55.961 56.100 -0.039 0.000 1.088 64 R CB 0.485 30.716 30.300 -0.114 0.000 1.063 64 R HN 0.199 nan 8.270 nan 0.000 0.511 65 N N 0.671 119.356 118.700 -0.026 0.000 2.765 65 N HA -0.128 4.612 4.740 0.000 0.000 0.254 65 N C -1.065 174.423 175.510 -0.036 0.000 1.094 65 N CA 0.404 53.432 53.050 -0.036 0.000 0.680 65 N CB -0.234 38.224 38.487 -0.049 0.000 0.902 65 N HN 0.493 nan 8.380 nan 0.000 0.557 66 M N 0.150 119.737 119.600 -0.021 0.000 2.513 66 M HA 0.667 5.147 4.480 0.000 0.000 0.291 66 M C 0.239 176.523 176.300 -0.026 0.000 1.190 66 M CA -0.892 54.389 55.300 -0.033 0.000 0.960 66 M CB 1.487 34.094 32.600 0.012 0.000 1.517 66 M HN 0.040 nan 8.290 nan 0.000 0.499 67 V N 0.524 120.419 119.914 -0.032 0.000 2.808 67 V HA 0.273 4.393 4.120 0.000 0.000 0.308 67 V C -0.952 175.135 176.094 -0.013 0.000 1.099 67 V CA -0.838 61.448 62.300 -0.023 0.000 0.920 67 V CB 2.291 34.094 31.823 -0.034 0.000 1.014 67 V HN 0.718 nan 8.190 nan 0.000 0.425 68 E N 2.449 122.647 120.200 -0.003 0.000 2.044 68 E HA 0.416 4.766 4.350 0.000 0.000 0.282 68 E C -0.644 175.952 176.600 -0.007 0.000 1.031 68 E CA -0.061 56.341 56.400 0.003 0.000 0.824 68 E CB 1.244 30.951 29.700 0.010 0.000 1.076 68 E HN 0.471 nan 8.360 nan 0.000 0.395 69 V N 6.449 126.355 119.914 -0.013 0.000 2.389 69 V HA 0.221 4.341 4.120 0.000 0.000 0.264 69 V C -1.980 174.101 176.094 -0.023 0.000 1.049 69 V CA -1.823 60.463 62.300 -0.023 0.000 0.932 69 V CB 1.026 32.832 31.823 -0.029 0.000 1.011 69 V HN 0.578 nan 8.190 nan 0.000 0.475 70 P HA 0.144 nan 4.420 nan 0.000 0.245 70 P C -0.120 177.158 177.300 -0.037 0.000 1.670 70 P CA 0.077 63.159 63.100 -0.029 0.000 1.146 70 P CB -0.202 31.478 31.700 -0.034 0.000 1.954 71 L N 1.619 122.827 121.223 -0.026 0.000 2.455 71 L HA 0.073 4.413 4.340 0.000 0.000 0.272 71 L C 0.922 177.779 176.870 -0.021 0.000 1.174 71 L CA 0.495 55.320 54.840 -0.026 0.000 0.869 71 L CB 0.074 42.124 42.059 -0.016 0.000 1.130 71 L HN 0.200 nan 8.230 nan 0.000 0.474 72 Q N 4.023 123.809 119.800 -0.024 0.000 2.394 72 Q HA 0.175 4.515 4.340 0.000 0.000 0.261 72 Q C -0.268 175.724 176.000 -0.013 0.000 1.023 72 Q CA -0.402 55.392 55.803 -0.016 0.000 0.720 72 Q CB 1.291 30.018 28.738 -0.018 0.000 1.241 72 Q HN 0.680 nan 8.270 nan 0.000 0.483 73 N N 1.874 120.570 118.700 -0.008 0.000 2.738 73 N HA -0.275 4.465 4.740 0.000 0.000 0.249 73 N C 0.607 176.113 175.510 -0.008 0.000 1.047 73 N CA 0.303 53.349 53.050 -0.006 0.000 0.707 73 N CB -0.581 37.903 38.487 -0.004 0.000 0.937 73 N HN 1.096 nan 8.380 nan 0.000 0.545 74 G N -1.591 107.203 108.800 -0.009 0.000 2.220 74 G HA2 -0.367 3.593 3.960 0.000 0.000 0.269 74 G HA3 -0.367 3.593 3.960 0.000 0.000 0.269 74 G C 0.304 175.195 174.900 -0.015 0.000 0.977 74 G CA 1.469 46.563 45.100 -0.010 0.000 0.634 74 G HN 0.687 nan 8.290 nan 0.000 0.539 75 T N -0.986 113.557 114.554 -0.019 0.000 2.769 75 T HA 0.778 5.128 4.350 0.000 0.000 0.258 75 T C -0.163 174.513 174.700 -0.040 0.000 1.008 75 T CA -0.139 61.946 62.100 -0.025 0.000 1.021 75 T CB 0.936 69.792 68.868 -0.020 0.000 1.788 75 T HN 0.399 nan 8.240 nan 0.000 0.577 76 I N 1.800 122.338 120.570 -0.054 0.000 2.647 76 I HA 0.358 4.528 4.170 0.000 0.000 0.295 76 I C -1.431 174.614 176.117 -0.120 0.000 1.078 76 I CA -2.597 58.645 61.300 -0.096 0.000 1.048 76 I CB 2.985 40.918 38.000 -0.111 0.000 1.239 76 I HN 0.520 nan 8.210 nan 0.000 0.421 77 P HA -0.171 nan 4.420 nan 0.000 0.218 77 P C -0.544 176.690 177.300 -0.109 0.000 1.146 77 P CA 1.742 64.750 63.100 -0.154 0.000 0.820 77 P CB -0.105 31.487 31.700 -0.180 0.000 0.778 78 H N -4.472 114.598 119.070 0.001 0.000 2.883 78 H HA 0.481 5.037 4.556 0.000 0.000 0.266 78 H C -1.329 173.999 175.328 0.001 0.000 1.446 78 H CA -1.277 54.771 56.048 0.001 0.000 1.179 78 H CB -0.513 29.250 29.762 0.002 0.000 1.806 78 H HN -0.278 nan 8.280 nan 0.000 0.467 79 E N 1.119 121.474 120.200 0.258 0.000 2.259 79 E HA 0.532 4.882 4.350 0.000 0.000 0.281 79 E C -0.524 176.211 176.600 0.226 0.000 1.027 79 E CA -0.604 55.896 56.400 0.167 0.000 0.838 79 E CB 0.839 30.591 29.700 0.087 0.000 1.066 79 E HN 0.579 nan 8.360 nan 0.000 0.401 80 I N -0.713 119.950 120.570 0.155 0.000 2.846 80 I HA 0.523 4.693 4.170 0.000 0.000 0.307 80 I C -0.314 175.844 176.117 0.067 0.000 1.053 80 I CA -1.110 60.264 61.300 0.124 0.000 1.050 80 I CB 1.675 39.753 38.000 0.130 0.000 1.239 80 I HN 0.356 nan 8.210 nan 0.000 0.439 81 E N 2.005 122.237 120.200 0.053 0.000 2.265 81 E HA 0.643 4.993 4.350 0.000 0.000 0.262 81 E C -1.612 175.015 176.600 0.045 0.000 0.889 81 E CA -0.601 55.824 56.400 0.041 0.000 0.789 81 E CB 2.820 32.538 29.700 0.031 0.000 1.221 81 E HN 0.380 nan 8.360 nan 0.000 0.414 82 V N 2.834 122.778 119.914 0.050 0.000 2.628 82 V HA 0.337 4.457 4.120 0.000 0.000 0.306 82 V C -0.594 175.549 176.094 0.081 0.000 1.045 82 V CA -0.558 61.782 62.300 0.065 0.000 0.905 82 V CB 2.148 34.010 31.823 0.065 0.000 0.997 82 V HN 0.632 nan 8.190 nan 0.000 0.436 83 E N 3.124 123.385 120.200 0.101 0.000 2.191 83 E HA 0.437 4.787 4.350 0.000 0.000 0.263 83 E C -1.797 174.916 176.600 0.189 0.000 0.881 83 E CA -0.428 56.037 56.400 0.109 0.000 0.757 83 E CB 2.172 31.906 29.700 0.057 0.000 1.147 83 E HN 0.496 nan 8.360 nan 0.000 0.414 84 F N 3.489 123.452 119.950 0.022 0.000 2.610 84 F HA 0.475 5.002 4.527 0.000 0.000 0.355 84 F C 0.538 176.355 175.800 0.028 0.000 1.140 84 F CA 0.353 58.374 58.000 0.036 0.000 1.037 84 F CB 0.720 39.761 39.000 0.068 0.000 1.287 84 F HN 0.697 nan 8.300 nan 0.000 0.457 85 G N 3.696 112.334 108.800 -0.271 0.000 2.514 85 G HA2 -0.195 3.765 3.960 0.000 0.000 0.265 85 G HA3 -0.195 3.765 3.960 0.000 0.000 0.265 85 G C 0.652 175.513 174.900 -0.065 0.000 1.150 85 G CA 0.108 45.088 45.100 -0.200 0.000 0.959 85 G HN 1.452 nan 8.290 nan 0.000 0.556 86 A N -0.205 122.598 122.820 -0.028 0.000 2.275 86 A HA 0.632 4.952 4.320 0.000 0.000 0.212 86 A C 1.130 178.724 177.584 0.016 0.000 1.201 86 A CA 1.570 53.601 52.037 -0.009 0.000 0.843 86 A CB -0.124 18.869 19.000 -0.012 0.000 0.873 86 A HN 1.507 nan 8.150 nan 0.000 0.492 87 S N 0.668 116.395 115.700 0.046 0.000 2.438 87 S HA 0.443 4.913 4.470 0.000 0.000 0.293 87 S C -0.220 174.429 174.600 0.081 0.000 1.141 87 S CA -0.532 57.708 58.200 0.068 0.000 1.080 87 S CB 1.465 64.726 63.200 0.102 0.000 0.978 87 S HN 0.470 nan 8.310 nan 0.000 0.479 88 K N 2.272 122.703 120.400 0.052 0.000 2.221 88 K HA 0.639 4.959 4.320 0.000 0.000 0.243 88 K C -1.332 175.292 176.600 0.040 0.000 0.968 88 K CA -0.790 55.527 56.287 0.049 0.000 0.846 88 K CB 0.935 33.453 32.500 0.031 0.000 1.141 88 K HN 0.439 nan 8.250 nan 0.000 0.434 89 I N 3.064 123.657 120.570 0.038 0.000 2.644 89 I HA 0.294 4.464 4.170 0.000 0.000 0.291 89 I C -1.621 174.511 176.117 0.024 0.000 1.180 89 I CA -0.691 60.624 61.300 0.025 0.000 1.040 89 I CB 2.011 40.023 38.000 0.020 0.000 1.255 89 I HN 0.330 nan 8.210 nan 0.000 0.422 90 V N 7.620 127.544 119.914 0.017 0.000 2.555 90 V HA 0.576 4.696 4.120 0.000 0.000 0.302 90 V C -0.376 175.727 176.094 0.014 0.000 1.038 90 V CA -0.606 61.705 62.300 0.019 0.000 0.887 90 V CB 2.225 34.058 31.823 0.017 0.000 0.991 90 V HN 0.484 nan 8.190 nan 0.000 0.434 91 L N 4.519 125.754 121.223 0.020 0.000 2.376 91 L HA 0.633 4.973 4.340 0.000 0.000 0.275 91 L C -0.460 176.421 176.870 0.019 0.000 0.987 91 L CA -0.499 54.348 54.840 0.011 0.000 0.828 91 L CB 1.960 44.021 42.059 0.003 0.000 1.249 91 L HN 0.529 nan 8.230 nan 0.000 0.409 92 K N 5.006 125.412 120.400 0.011 0.000 2.345 92 K HA 0.550 4.870 4.320 0.000 0.000 0.255 92 K C -2.585 174.017 176.600 0.004 0.000 0.934 92 K CA -1.754 54.542 56.287 0.015 0.000 0.801 92 K CB 2.517 35.026 32.500 0.014 0.000 1.137 92 K HN 0.196 nan 8.250 nan 0.000 0.424 93 P HA 0.193 nan 4.420 nan 0.000 0.274 93 P C -1.425 175.874 177.300 -0.002 0.000 1.231 93 P CA -0.357 62.739 63.100 -0.008 0.000 0.790 93 P CB 1.530 33.224 31.700 -0.011 0.000 0.951 94 A N 1.496 124.313 122.820 -0.005 0.000 2.556 94 A HA 0.707 5.027 4.320 0.000 0.000 0.294 94 A C -0.351 177.231 177.584 -0.003 0.000 1.091 94 A CA -0.712 51.324 52.037 -0.002 0.000 0.704 94 A CB 1.241 20.240 19.000 -0.002 0.000 1.300 94 A HN 0.590 nan 8.150 nan 0.000 0.406 95 A N 1.132 123.952 122.820 -0.001 0.000 2.429 95 A HA 0.608 4.928 4.320 0.000 0.000 0.242 95 A C -2.453 175.130 177.584 -0.002 0.000 1.088 95 A CA -0.893 51.144 52.037 -0.001 0.000 0.784 95 A CB -0.785 18.215 19.000 0.001 0.000 1.038 95 A HN 0.520 nan 8.150 nan 0.000 0.501 96 P HA 0.342 nan 4.420 nan 0.000 0.271 96 P C 0.760 178.059 177.300 -0.001 0.000 1.216 96 P CA 1.703 64.802 63.100 -0.002 0.000 0.776 96 P CB 0.759 32.458 31.700 -0.001 0.000 0.881 97 G N 1.451 110.250 108.800 -0.002 0.000 2.141 97 G HA2 -0.244 3.716 3.960 0.000 0.000 0.242 97 G HA3 -0.244 3.716 3.960 0.000 0.000 0.242 97 G C 0.934 175.833 174.900 -0.001 0.000 0.982 97 G CA 0.480 45.579 45.100 -0.001 0.000 0.662 97 G HN 0.487 nan 8.290 nan 0.000 0.527 98 T N -0.109 114.444 114.554 -0.002 0.000 3.031 98 T HA 0.468 4.818 4.350 0.000 0.000 0.254 98 T C 1.806 176.505 174.700 -0.003 0.000 1.060 98 T CA 1.999 64.098 62.100 -0.002 0.000 1.135 98 T CB -0.075 68.792 68.868 -0.002 0.000 0.896 98 T HN 2.172 nan 8.240 nan 0.000 0.472 99 G N 0.797 109.595 108.800 -0.003 0.000 2.681 99 G HA2 -0.179 3.781 3.960 0.000 0.000 0.220 99 G HA3 -0.179 3.781 3.960 0.000 0.000 0.220 99 G C -0.592 174.305 174.900 -0.005 0.000 1.353 99 G CA -0.544 44.554 45.100 -0.004 0.000 0.872 99 G HN 0.466 nan 8.290 nan 0.000 0.557 100 V N 0.771 120.682 119.914 -0.006 0.000 2.294 100 V HA 0.477 4.597 4.120 0.000 0.000 0.272 100 V C 0.743 176.832 176.094 -0.007 0.000 1.027 100 V CA -0.375 61.921 62.300 -0.008 0.000 0.823 100 V CB 1.005 32.822 31.823 -0.009 0.000 1.030 100 V HN 0.592 nan 8.190 nan 0.000 0.457 101 I N 4.903 125.470 120.570 -0.006 0.000 2.282 101 I HA 0.714 4.884 4.170 0.000 0.000 0.290 101 I C 0.477 176.590 176.117 -0.006 0.000 1.090 101 I CA 0.187 61.483 61.300 -0.005 0.000 1.231 101 I CB 0.569 38.567 38.000 -0.004 0.000 1.434 101 I HN 0.739 nan 8.210 nan 0.000 0.487 102 A N 4.356 127.171 122.820 -0.008 0.000 2.586 102 A HA 0.788 5.108 4.320 0.000 0.000 0.290 102 A C -0.241 177.336 177.584 -0.010 0.000 1.086 102 A CA -0.474 51.557 52.037 -0.009 0.000 0.665 102 A CB 0.714 19.707 19.000 -0.012 0.000 1.279 102 A HN 0.590 nan 8.150 nan 0.000 0.423 103 G N -1.036 107.757 108.800 -0.012 0.000 2.651 103 G HA2 0.562 4.522 3.960 0.000 0.000 0.260 103 G HA3 0.562 4.522 3.960 0.000 0.000 0.260 103 G C 1.182 176.072 174.900 -0.016 0.000 1.216 103 G CA 0.405 45.497 45.100 -0.014 0.000 0.913 103 G HN 1.887 nan 8.290 nan 0.000 0.535 104 A N -0.338 122.472 122.820 -0.016 0.000 1.986 104 A HA -0.043 4.277 4.320 0.000 0.000 0.220 104 A C 2.398 179.968 177.584 -0.023 0.000 1.171 104 A CA 2.134 54.161 52.037 -0.017 0.000 0.640 104 A CB -0.440 18.551 19.000 -0.015 0.000 0.811 104 A HN 0.480 nan 8.150 nan 0.000 0.451 105 V N -0.237 119.658 119.914 -0.030 0.000 2.326 105 V HA -0.060 4.060 4.120 0.000 0.000 0.238 105 V C -0.283 175.787 176.094 -0.040 0.000 1.038 105 V CA 1.772 64.047 62.300 -0.041 0.000 1.032 105 V CB -1.226 30.562 31.823 -0.059 0.000 0.675 105 V HN 0.313 nan 8.190 nan 0.000 0.467 106 P HA -0.224 nan 4.420 nan 0.000 0.217 106 P C 1.621 178.904 177.300 -0.028 0.000 1.151 106 P CA 1.712 64.792 63.100 -0.032 0.000 0.849 106 P CB -0.109 31.577 31.700 -0.025 0.000 0.787 107 R N 0.213 120.699 120.500 -0.024 0.000 2.082 107 R HA -0.141 4.199 4.340 0.000 0.000 0.228 107 R C 2.163 178.450 176.300 -0.022 0.000 1.140 107 R CA 2.080 58.168 56.100 -0.020 0.000 0.920 107 R CB -1.321 28.970 30.300 -0.016 0.000 0.828 107 R HN 0.026 nan 8.270 nan 0.000 0.430 108 A N 1.146 123.953 122.820 -0.023 0.000 1.940 108 A HA -0.225 4.095 4.320 0.000 0.000 0.221 108 A C 2.288 179.855 177.584 -0.029 0.000 1.190 108 A CA 2.144 54.168 52.037 -0.022 0.000 0.647 108 A CB -0.764 18.224 19.000 -0.021 0.000 0.821 108 A HN 0.511 nan 8.150 nan 0.000 0.457 109 I N -0.785 119.765 120.570 -0.033 0.000 2.202 109 I HA -0.220 3.950 4.170 0.000 0.000 0.242 109 I C 2.363 178.457 176.117 -0.037 0.000 1.091 109 I CA 1.048 62.325 61.300 -0.039 0.000 1.368 109 I CB -0.285 37.690 38.000 -0.041 0.000 1.058 109 I HN 0.284 nan 8.210 nan 0.000 0.410 110 L N 0.219 121.423 121.223 -0.032 0.000 2.141 110 L HA -0.163 4.177 4.340 0.000 0.000 0.209 110 L C 2.514 179.369 176.870 -0.025 0.000 1.094 110 L CA 1.276 56.099 54.840 -0.029 0.000 0.763 110 L CB -0.538 41.507 42.059 -0.025 0.000 0.908 110 L HN 0.293 nan 8.230 nan 0.000 0.437 111 E N 0.250 120.437 120.200 -0.022 0.000 2.072 111 E HA -0.186 4.164 4.350 0.000 0.000 0.191 111 E C 2.226 178.815 176.600 -0.018 0.000 0.985 111 E CA 1.044 57.434 56.400 -0.017 0.000 0.801 111 E CB -0.052 29.640 29.700 -0.014 0.000 0.750 111 E HN 0.493 nan 8.360 nan 0.000 0.452 112 L N 0.336 121.543 121.223 -0.026 0.000 2.313 112 L HA 0.041 4.381 4.340 0.000 0.000 0.214 112 L C 2.431 179.280 176.870 -0.035 0.000 1.119 112 L CA 0.382 55.203 54.840 -0.031 0.000 0.809 112 L CB -0.519 41.508 42.059 -0.053 0.000 0.933 112 L HN 0.074 nan 8.230 nan 0.000 0.449 113 A N 0.499 123.297 122.820 -0.036 0.000 2.186 113 A HA 0.031 4.351 4.320 0.000 0.000 0.219 113 A C 1.854 179.426 177.584 -0.021 0.000 1.159 113 A CA 1.140 53.156 52.037 -0.035 0.000 0.680 113 A CB -0.700 18.279 19.000 -0.035 0.000 0.787 113 A HN 0.590 nan 8.150 nan 0.000 0.467 114 G N -2.144 106.648 108.800 -0.014 0.000 2.137 114 G HA2 -0.163 3.797 3.960 0.000 0.000 0.237 114 G HA3 -0.163 3.797 3.960 0.000 0.000 0.237 114 G C 0.092 174.987 174.900 -0.009 0.000 1.002 114 G CA 0.135 45.232 45.100 -0.005 0.000 0.702 114 G HN 0.809 nan 8.290 nan 0.000 0.515 115 V N -0.289 119.616 119.914 -0.015 0.000 2.644 115 V HA 0.747 4.867 4.120 0.000 0.000 0.295 115 V C 1.199 177.285 176.094 -0.013 0.000 1.053 115 V CA 0.826 63.116 62.300 -0.017 0.000 0.987 115 V CB 1.656 33.465 31.823 -0.022 0.000 1.006 115 V HN 0.347 nan 8.190 nan 0.000 0.472 116 T N 0.497 115.044 114.554 -0.012 0.000 2.966 116 T HA 0.178 4.528 4.350 0.000 0.000 0.254 116 T C -0.039 174.656 174.700 -0.009 0.000 0.961 116 T CA 0.128 62.223 62.100 -0.009 0.000 0.915 116 T CB 0.152 69.016 68.868 -0.006 0.000 1.186 116 T HN 0.742 nan 8.240 nan 0.000 0.505 117 D N 1.624 122.018 120.400 -0.010 0.000 2.402 117 D HA 0.444 5.084 4.640 0.000 0.000 0.252 117 D C -0.942 175.352 176.300 -0.011 0.000 1.294 117 D CA -0.113 53.882 54.000 -0.009 0.000 0.948 117 D CB 1.506 42.302 40.800 -0.007 0.000 1.202 117 D HN 0.402 nan 8.370 nan 0.000 0.561 118 I N 1.017 121.581 120.570 -0.010 0.000 2.913 118 I HA 0.380 4.550 4.170 0.000 0.000 0.302 118 I C -0.744 175.369 176.117 -0.007 0.000 1.246 118 I CA -0.910 60.384 61.300 -0.010 0.000 1.010 118 I CB 2.846 40.838 38.000 -0.014 0.000 1.259 118 I HN -0.002 nan 8.210 nan 0.000 0.434 119 L N 2.967 124.187 121.223 -0.004 0.000 2.296 119 L HA 0.608 4.948 4.340 0.000 0.000 0.286 119 L C -0.268 176.602 176.870 -0.001 0.000 1.023 119 L CA -0.158 54.681 54.840 -0.002 0.000 0.812 119 L CB 1.890 43.950 42.059 0.001 0.000 1.223 119 L HN 0.601 nan 8.230 nan 0.000 0.421 120 T N 1.934 116.487 114.554 -0.002 0.000 2.901 120 T HA 0.661 5.011 4.350 0.000 0.000 0.293 120 T C -1.288 173.412 174.700 0.000 0.000 1.084 120 T CA -0.684 61.415 62.100 -0.001 0.000 1.008 120 T CB 2.211 71.075 68.868 -0.006 0.000 1.170 120 T HN 0.348 nan 8.240 nan 0.000 0.509 121 K N 1.896 122.297 120.400 0.001 0.000 2.575 121 K HA 0.283 4.603 4.320 0.000 0.000 0.255 121 K C -1.628 174.974 176.600 0.003 0.000 0.953 121 K CA -0.284 56.004 56.287 0.002 0.000 0.840 121 K CB 1.236 33.739 32.500 0.004 0.000 1.303 121 K HN 0.557 nan 8.250 nan 0.000 0.438 122 E N 4.096 124.296 120.200 0.001 0.000 2.167 122 E HA 0.383 4.733 4.350 0.000 0.000 0.284 122 E C -0.568 176.034 176.600 0.004 0.000 1.016 122 E CA -0.556 55.845 56.400 0.002 0.000 0.817 122 E CB 1.067 30.765 29.700 -0.004 0.000 1.080 122 E HN 0.372 nan 8.360 nan 0.000 0.397 123 L N 2.752 123.981 121.223 0.009 0.000 2.362 123 L HA 0.605 4.945 4.340 0.000 0.000 0.275 123 L C 0.612 177.488 176.870 0.011 0.000 0.998 123 L CA -0.423 54.423 54.840 0.009 0.000 0.820 123 L CB 1.722 43.787 42.059 0.010 0.000 1.270 123 L HN 0.850 nan 8.230 nan 0.000 0.415 124 G N 1.687 110.491 108.800 0.007 0.000 2.527 124 G HA2 -0.263 3.697 3.960 0.000 0.000 0.227 124 G HA3 -0.263 3.697 3.960 0.000 0.000 0.227 124 G C -0.055 174.848 174.900 0.005 0.000 1.291 124 G CA -0.168 44.935 45.100 0.006 0.000 0.904 124 G HN 0.761 nan 8.290 nan 0.000 0.577 125 S N 0.044 115.747 115.700 0.006 0.000 3.205 125 S HA 0.024 4.494 4.470 0.000 0.000 0.381 125 S C 1.522 176.123 174.600 0.002 0.000 1.122 125 S CA 1.193 59.395 58.200 0.003 0.000 1.485 125 S CB -0.219 62.985 63.200 0.006 0.000 1.058 125 S HN 0.826 nan 8.310 nan 0.000 0.570 126 R N 3.919 124.416 120.500 -0.005 0.000 2.346 126 R HA 0.055 4.395 4.340 0.000 0.000 0.208 126 R C 0.751 177.037 176.300 -0.022 0.000 1.052 126 R CA -0.043 56.050 56.100 -0.011 0.000 1.116 126 R CB -0.224 30.070 30.300 -0.011 0.000 1.003 126 R HN 0.680 nan 8.270 nan 0.000 0.482 127 N N 1.323 120.009 118.700 -0.023 0.000 2.452 127 N HA -0.024 4.716 4.740 0.000 0.000 0.266 127 N C -1.696 173.770 175.510 -0.073 0.000 1.209 127 N CA -1.222 51.803 53.050 -0.043 0.000 0.929 127 N CB 1.263 39.727 38.487 -0.039 0.000 1.063 127 N HN 0.007 nan 8.380 nan 0.000 0.472 128 P HA -0.223 nan 4.420 nan 0.000 0.213 128 P C 1.693 178.852 177.300 -0.234 0.000 1.176 128 P CA 1.467 64.487 63.100 -0.134 0.000 0.919 128 P CB 0.153 31.784 31.700 -0.115 0.000 0.791 129 I N -0.328 120.051 120.570 -0.317 0.000 2.236 129 I HA -0.279 3.891 4.170 0.000 0.000 0.249 129 I C 2.252 178.002 176.117 -0.612 0.000 1.102 129 I CA 1.723 62.681 61.300 -0.570 0.000 1.365 129 I CB -0.881 36.748 38.000 -0.618 0.000 1.051 129 I HN 0.037 nan 8.210 nan 0.000 0.420 130 N N 0.628 119.174 118.700 -0.256 0.000 2.251 130 N HA -0.036 4.704 4.740 0.000 0.000 0.181 130 N C 1.907 177.389 175.510 -0.047 0.000 1.019 130 N CA 0.944 53.988 53.050 -0.010 0.000 0.862 130 N CB -0.106 38.498 38.487 0.194 0.000 0.992 130 N HN 0.193 nan 8.380 nan 0.000 0.429 131 I N 2.108 122.634 120.570 -0.073 0.000 2.118 131 I HA -0.250 3.920 4.170 0.000 0.000 0.241 131 I C 2.423 178.473 176.117 -0.112 0.000 1.070 131 I CA 0.859 62.125 61.300 -0.057 0.000 1.327 131 I CB -1.585 36.380 38.000 -0.058 0.000 1.034 131 I HN 0.010 nan 8.210 nan 0.000 0.405 132 A N 0.669 123.371 122.820 -0.197 0.000 1.870 132 A HA -0.293 4.027 4.320 0.000 0.000 0.219 132 A C 2.369 179.861 177.584 -0.152 0.000 1.224 132 A CA 2.158 54.071 52.037 -0.206 0.000 0.650 132 A CB -1.579 17.221 19.000 -0.334 0.000 0.836 132 A HN 0.503 nan 8.150 nan 0.000 0.454 133 Y N -0.516 119.572 120.300 -0.354 0.000 2.193 133 Y HA -0.217 4.333 4.550 0.000 0.000 0.285 133 Y C 2.976 178.531 175.900 -0.574 0.000 1.166 133 Y CA 0.380 58.098 58.100 -0.636 0.000 1.181 133 Y CB -0.307 37.354 38.460 -1.331 0.000 0.976 133 Y HN 0.442 nan 8.280 nan 0.000 0.520 134 A N 0.153 122.849 122.820 -0.205 0.000 1.877 134 A HA -0.186 4.134 4.320 0.000 0.000 0.216 134 A C 2.229 179.789 177.584 -0.040 0.000 1.186 134 A CA 2.160 54.169 52.037 -0.046 0.000 0.620 134 A CB -1.215 17.823 19.000 0.063 0.000 0.822 134 A HN 0.368 nan 8.150 nan 0.000 0.443 135 T N 0.349 114.875 114.554 -0.047 0.000 2.652 135 T HA -0.204 4.146 4.350 0.000 0.000 0.267 135 T C 2.010 176.686 174.700 -0.040 0.000 1.039 135 T CA 1.811 63.890 62.100 -0.036 0.000 1.153 135 T CB -0.321 68.522 68.868 -0.041 0.000 0.863 135 T HN 0.279 nan 8.240 nan 0.000 0.428 136 M N 1.114 120.682 119.600 -0.054 0.000 2.073 136 M HA -0.109 4.371 4.480 0.000 0.000 0.258 136 M C 2.373 178.641 176.300 -0.053 0.000 1.070 136 M CA 1.547 56.814 55.300 -0.054 0.000 1.103 136 M CB -1.290 31.273 32.600 -0.061 0.000 1.321 136 M HN 0.153 nan 8.290 nan 0.000 0.405 137 E N 0.156 120.315 120.200 -0.069 0.000 2.070 137 E HA -0.156 4.194 4.350 0.000 0.000 0.197 137 E C 2.062 178.661 176.600 -0.003 0.000 1.004 137 E CA 1.750 58.130 56.400 -0.034 0.000 0.805 137 E CB -0.365 29.327 29.700 -0.012 0.000 0.744 137 E HN 0.493 nan 8.360 nan 0.000 0.451 138 A N 1.127 123.948 122.820 0.002 0.000 1.865 138 A HA -0.194 4.126 4.320 0.000 0.000 0.217 138 A C 2.506 180.094 177.584 0.007 0.000 1.191 138 A CA 1.626 53.674 52.037 0.017 0.000 0.623 138 A CB -0.898 18.110 19.000 0.014 0.000 0.826 138 A HN 0.263 nan 8.150 nan 0.000 0.444 139 L N -1.184 120.031 121.223 -0.013 0.000 1.990 139 L HA -0.254 4.086 4.340 0.000 0.000 0.213 139 L C 2.848 179.710 176.870 -0.014 0.000 1.072 139 L CA 1.844 56.670 54.840 -0.024 0.000 0.755 139 L CB -0.659 41.381 42.059 -0.032 0.000 0.889 139 L HN 0.394 nan 8.230 nan 0.000 0.432 140 R N 0.023 120.516 120.500 -0.012 0.000 2.185 140 R HA -0.214 4.126 4.340 0.000 0.000 0.247 140 R C 1.906 178.215 176.300 0.013 0.000 1.159 140 R CA 1.422 57.518 56.100 -0.005 0.000 0.988 140 R CB -0.222 30.071 30.300 -0.012 0.000 0.871 140 R HN 0.616 nan 8.270 nan 0.000 0.458 141 Q N 0.128 119.946 119.800 0.030 0.000 2.319 141 Q HA 0.160 4.500 4.340 0.000 0.000 0.202 141 Q C 0.093 176.158 176.000 0.107 0.000 0.896 141 Q CA -0.174 55.664 55.803 0.059 0.000 0.942 141 Q CB 0.387 29.163 28.738 0.063 0.000 1.083 141 Q HN 0.263 nan 8.270 nan 0.000 0.510 142 L N 2.074 123.336 121.223 0.064 0.000 2.485 142 L HA 0.072 4.412 4.340 0.000 0.000 0.275 142 L C 0.327 177.255 176.870 0.096 0.000 1.207 142 L CA 0.394 55.247 54.840 0.022 0.000 0.855 142 L CB 0.178 42.165 42.059 -0.121 0.000 1.114 142 L HN 0.023 nan 8.230 nan 0.000 0.485 143 R N 1.265 121.910 120.500 0.242 0.000 2.740 143 R HA 0.567 4.907 4.340 0.000 0.000 0.273 143 R C -0.884 175.505 176.300 0.148 0.000 0.998 143 R CA -0.770 55.431 56.100 0.168 0.000 0.900 143 R CB 2.074 32.470 30.300 0.160 0.000 1.223 143 R HN 0.489 nan 8.270 nan 0.000 0.466 144 T N 0.936 115.538 114.554 0.079 0.000 2.940 144 T HA 0.261 4.611 4.350 0.000 0.000 0.288 144 T C 1.283 176.017 174.700 0.056 0.000 1.033 144 T CA -0.751 61.387 62.100 0.063 0.000 1.033 144 T CB 2.182 71.068 68.868 0.030 0.000 1.079 144 T HN 0.431 nan 8.240 nan 0.000 0.496 145 K N 0.849 121.278 120.400 0.050 0.000 2.228 145 K HA -0.182 4.138 4.320 0.000 0.000 0.205 145 K C 2.103 178.719 176.600 0.025 0.000 1.045 145 K CA 1.432 57.740 56.287 0.035 0.000 0.931 145 K CB -0.325 32.192 32.500 0.028 0.000 0.727 145 K HN 0.643 nan 8.250 nan 0.000 0.458 146 A N 1.863 124.698 122.820 0.024 0.000 1.829 146 A HA -0.243 4.077 4.320 0.000 0.000 0.216 146 A C 1.609 179.204 177.584 0.019 0.000 1.207 146 A CA 2.227 54.275 52.037 0.018 0.000 0.622 146 A CB -1.083 17.927 19.000 0.016 0.000 0.846 146 A HN 0.484 nan 8.150 nan 0.000 0.447 147 D N -0.344 120.070 120.400 0.023 0.000 2.170 147 D HA -0.160 4.480 4.640 0.000 0.000 0.193 147 D C 1.744 178.056 176.300 0.021 0.000 1.004 147 D CA 1.701 55.715 54.000 0.023 0.000 0.860 147 D CB -0.449 40.369 40.800 0.030 0.000 0.931 147 D HN 0.198 nan 8.370 nan 0.000 0.448 148 V N 0.619 120.547 119.914 0.025 0.000 2.261 148 V HA -0.254 3.866 4.120 0.000 0.000 0.246 148 V C 2.424 178.524 176.094 0.011 0.000 1.047 148 V CA 1.987 64.297 62.300 0.017 0.000 1.015 148 V CB -0.577 31.256 31.823 0.018 0.000 0.642 148 V HN 0.270 nan 8.190 nan 0.000 0.446 149 E N 0.018 120.225 120.200 0.012 0.000 2.077 149 E HA -0.266 4.084 4.350 0.000 0.000 0.193 149 E C 2.510 179.115 176.600 0.008 0.000 0.989 149 E CA 1.087 57.492 56.400 0.009 0.000 0.800 149 E CB -0.079 29.627 29.700 0.010 0.000 0.746 149 E HN 0.303 nan 8.360 nan 0.000 0.452 150 R N 0.614 121.120 120.500 0.010 0.000 2.097 150 R HA -0.154 4.186 4.340 0.000 0.000 0.236 150 R C 2.614 178.918 176.300 0.007 0.000 1.135 150 R CA 1.305 57.410 56.100 0.008 0.000 0.934 150 R CB -1.013 29.293 30.300 0.010 0.000 0.846 150 R HN 0.336 nan 8.270 nan 0.000 0.431 151 L N 0.527 121.755 121.223 0.008 0.000 2.043 151 L HA -0.188 4.152 4.340 0.000 0.000 0.212 151 L C 1.553 178.425 176.870 0.003 0.000 1.075 151 L CA 1.513 56.356 54.840 0.005 0.000 0.752 151 L CB -0.314 41.748 42.059 0.005 0.000 0.891 151 L HN 0.179 nan 8.230 nan 0.000 0.432 152 R N -0.101 120.401 120.500 0.003 0.000 3.732 152 R HA 0.075 4.415 4.340 0.000 0.000 0.258 152 R C 0.861 177.162 176.300 0.002 0.000 1.661 152 R CA -0.089 56.012 56.100 0.001 0.000 1.424 152 R CB 0.079 30.379 30.300 0.000 0.000 1.308 152 R HN 0.376 nan 8.270 nan 0.000 0.634 153 K N 0.728 121.129 120.400 0.002 0.000 3.216 153 K HA 0.212 4.532 4.320 0.000 0.000 0.207 153 K C 0.913 177.514 176.600 0.002 0.000 1.115 153 K CA 0.521 56.810 56.287 0.002 0.000 1.370 153 K CB -0.188 32.313 32.500 0.003 0.000 1.892 153 K HN 0.307 nan 8.250 nan 0.000 0.473 154 G N 0.000 108.801 108.800 0.002 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.101 45.100 0.002 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925