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 1n32_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 0.000 176.333 176.300 0.055 0.000 2.045 5 D CA 0.000 53.952 54.000 -0.079 0.000 0.868 5 D CB 0.000 40.673 40.800 -0.212 0.000 0.688 6 F N 1.501 121.455 119.950 0.006 0.000 2.420 6 F HA 0.456 4.983 4.527 0.000 0.000 0.342 6 F C 0.625 176.430 175.800 0.008 0.000 1.113 6 F CA -0.739 57.265 58.000 0.007 0.000 1.059 6 F CB 2.263 41.269 39.000 0.010 0.000 1.128 6 F HN 0.009 nan 8.300 nan 0.000 0.475 7 E N 3.140 123.458 120.200 0.197 0.000 2.191 7 E HA 0.248 4.598 4.350 0.000 0.000 0.278 7 E C -1.147 175.478 176.600 0.041 0.000 0.972 7 E CA -0.567 55.889 56.400 0.093 0.000 0.804 7 E CB 1.295 31.034 29.700 0.065 0.000 1.110 7 E HN 0.601 nan 8.360 nan 0.000 0.394 8 E N 2.765 122.985 120.200 0.034 0.000 2.195 8 E HA 0.359 4.709 4.350 0.000 0.000 0.271 8 E C -1.056 175.549 176.600 0.008 0.000 0.923 8 E CA -0.888 55.520 56.400 0.012 0.000 0.790 8 E CB 1.902 31.617 29.700 0.026 0.000 1.155 8 E HN 0.072 nan 8.360 nan 0.000 0.402 9 K N 2.206 122.605 120.400 -0.002 0.000 2.427 9 K HA 0.338 4.658 4.320 0.000 0.000 0.252 9 K C -1.203 175.400 176.600 0.006 0.000 0.931 9 K CA -0.487 55.800 56.287 0.001 0.000 0.793 9 K CB 1.564 34.059 32.500 -0.008 0.000 1.211 9 K HN 0.444 nan 8.250 nan 0.000 0.426 10 M N 7.548 127.156 119.600 0.013 0.000 2.111 10 M HA 0.163 4.643 4.480 0.000 0.000 0.351 10 M C -0.042 176.270 176.300 0.019 0.000 1.214 10 M CA -0.445 54.869 55.300 0.023 0.000 1.120 10 M CB 0.385 33.002 32.600 0.029 0.000 1.443 10 M HN 0.712 nan 8.290 nan 0.000 0.429 11 I N 4.757 125.336 120.570 0.015 0.000 2.127 11 I HA -0.167 4.003 4.170 0.000 0.000 0.241 11 I C 0.870 176.996 176.117 0.014 0.000 1.075 11 I CA 1.300 62.599 61.300 -0.001 0.000 1.334 11 I CB -0.759 37.225 38.000 -0.027 0.000 1.040 11 I HN 0.663 nan 8.210 nan 0.000 0.405 12 L N -0.571 120.678 121.223 0.044 0.000 2.940 12 L HA 0.532 4.872 4.340 0.000 0.000 0.270 12 L C -1.165 175.771 176.870 0.111 0.000 1.030 12 L CA -1.272 53.606 54.840 0.062 0.000 0.928 12 L CB 1.608 43.692 42.059 0.042 0.000 1.506 12 L HN 0.166 nan 8.230 nan 0.000 0.405 13 I N -0.221 120.418 120.570 0.115 0.000 2.548 13 I HA 0.754 4.924 4.170 0.000 0.000 0.287 13 I C -0.542 175.666 176.117 0.152 0.000 1.103 13 I CA -0.709 60.684 61.300 0.155 0.000 1.049 13 I CB 2.144 40.234 38.000 0.149 0.000 1.232 13 I HN 0.905 nan 8.210 nan 0.000 0.429 14 R N 4.697 125.293 120.500 0.159 0.000 2.832 14 R HA 0.590 4.930 4.340 0.000 0.000 0.271 14 R C 0.007 176.309 176.300 0.003 0.000 0.996 14 R CA -1.016 55.140 56.100 0.093 0.000 0.977 14 R CB 2.129 32.483 30.300 0.091 0.000 1.168 14 R HN 0.729 nan 8.270 nan 0.000 0.482 15 R N 0.792 121.235 120.500 -0.096 0.000 2.246 15 R HA -0.011 4.329 4.340 0.000 0.000 0.199 15 R C -0.392 175.719 176.300 -0.315 0.000 0.984 15 R CA 0.996 56.864 56.100 -0.386 0.000 1.015 15 R CB -0.169 29.991 30.300 -0.234 0.000 0.930 15 R HN 0.933 nan 8.270 nan 0.000 0.475 16 T N 0.075 114.558 114.554 -0.119 0.000 0.545 16 T HA -0.219 4.131 4.350 0.000 0.000 0.773 16 T C -0.716 173.917 174.700 -0.112 0.000 0.992 16 T CA 0.665 62.716 62.100 -0.082 0.000 4.074 16 T CB -0.261 68.576 68.868 -0.053 0.000 2.301 16 T HN 0.468 nan 8.240 nan 0.000 0.398 17 A N 5.115 127.845 122.820 -0.149 0.000 2.380 17 A HA 0.903 5.223 4.320 0.000 0.000 0.315 17 A C -0.033 177.405 177.584 -0.243 0.000 1.101 17 A CA -0.554 51.285 52.037 -0.330 0.000 0.771 17 A CB 1.748 20.481 19.000 -0.445 0.000 1.287 17 A HN 1.088 nan 8.150 nan 0.000 0.436 18 R N 1.281 121.608 120.500 -0.289 0.000 2.867 18 R HA 0.751 5.091 4.340 0.000 0.000 0.268 18 R C -1.502 174.687 176.300 -0.186 0.000 1.014 18 R CA -0.770 55.224 56.100 -0.177 0.000 0.946 18 R CB 1.314 31.541 30.300 -0.122 0.000 1.208 18 R HN 0.627 nan 8.270 nan 0.000 0.477 19 M N 1.936 121.466 119.600 -0.117 0.000 2.528 19 M HA 0.446 4.926 4.480 0.000 0.000 0.321 19 M C -0.900 175.361 176.300 -0.064 0.000 1.153 19 M CA -0.696 54.546 55.300 -0.097 0.000 0.951 19 M CB 1.972 34.527 32.600 -0.074 0.000 1.705 19 M HN 0.598 nan 8.290 nan 0.000 0.451 20 Q N 0.512 120.281 119.800 -0.053 0.000 2.462 20 Q HA 0.590 4.930 4.340 0.000 0.000 0.285 20 Q C -1.030 174.957 176.000 -0.022 0.000 1.035 20 Q CA -0.710 55.075 55.803 -0.031 0.000 0.799 20 Q CB 2.143 30.866 28.738 -0.025 0.000 1.452 20 Q HN 0.854 nan 8.270 nan 0.000 0.404 21 A N 0.316 123.128 122.820 -0.014 0.000 2.537 21 A HA 0.445 4.765 4.320 0.000 0.000 0.260 21 A C 1.098 178.679 177.584 -0.005 0.000 1.082 21 A CA 1.564 53.596 52.037 -0.008 0.000 0.765 21 A CB -0.789 18.208 19.000 -0.005 0.000 1.019 21 A HN 1.011 nan 8.150 nan 0.000 0.507 22 G N 1.294 110.092 108.800 -0.003 0.000 3.180 22 G HA2 0.420 4.380 3.960 0.000 0.000 0.197 22 G HA3 0.420 4.380 3.960 0.000 0.000 0.197 22 G C 0.945 175.848 174.900 0.006 0.000 1.149 22 G CA 0.644 45.747 45.100 0.004 0.000 0.847 22 G HN 2.647 nan 8.290 nan 0.000 0.469 23 G N -0.411 108.384 108.800 -0.008 0.000 2.367 23 G HA2 0.507 4.467 3.960 0.000 0.000 0.272 23 G HA3 0.507 4.467 3.960 0.000 0.000 0.272 23 G C -1.094 173.769 174.900 -0.063 0.000 1.271 23 G CA -0.116 44.976 45.100 -0.013 0.000 0.893 23 G HN 0.615 nan 8.290 nan 0.000 0.485 24 R N -0.069 120.369 120.500 -0.103 0.000 2.528 24 R HA 0.720 5.060 4.340 0.000 0.000 0.271 24 R C -0.401 175.676 176.300 -0.370 0.000 1.056 24 R CA -0.543 55.369 56.100 -0.313 0.000 1.117 24 R CB 0.963 30.954 30.300 -0.514 0.000 1.085 24 R HN 0.395 nan 8.270 nan 0.000 0.530 25 R N 2.270 122.470 120.500 -0.501 0.000 2.521 25 R HA 0.226 4.566 4.340 0.000 0.000 0.295 25 R C -1.052 175.051 176.300 -0.327 0.000 1.183 25 R CA -0.476 55.465 56.100 -0.266 0.000 0.957 25 R CB 0.827 31.070 30.300 -0.095 0.000 1.171 25 R HN 0.363 nan 8.270 nan 0.000 0.494 26 F N 1.442 121.378 119.950 -0.024 0.000 2.406 26 F HA 0.460 4.987 4.527 0.000 0.000 0.327 26 F C 1.170 176.932 175.800 -0.063 0.000 1.153 26 F CA -0.311 57.633 58.000 -0.094 0.000 1.218 26 F CB 0.508 39.422 39.000 -0.145 0.000 1.215 26 F HN 0.151 nan 8.300 nan 0.000 0.570 27 R N 0.046 120.544 120.500 -0.004 0.000 2.817 27 R HA 0.629 4.969 4.340 0.000 0.000 0.268 27 R C -2.014 174.168 176.300 -0.198 0.000 1.027 27 R CA -1.063 55.065 56.100 0.046 0.000 0.928 27 R CB 2.046 32.365 30.300 0.031 0.000 1.228 27 R HN 0.462 nan 8.270 nan 0.000 0.469 28 F N -0.466 119.510 119.950 0.043 0.000 2.529 28 F HA 0.488 5.015 4.527 0.000 0.000 0.320 28 F C 0.596 176.374 175.800 -0.037 0.000 1.118 28 F CA -0.599 57.416 58.000 0.025 0.000 0.915 28 F CB 2.373 41.383 39.000 0.017 0.000 1.161 28 F HN 0.536 nan 8.300 nan 0.000 0.445 29 G N 1.283 110.138 108.800 0.092 0.000 2.356 29 G HA2 0.695 4.655 3.960 0.000 0.000 0.322 29 G HA3 0.695 4.655 3.960 0.000 0.000 0.322 29 G C -1.533 173.374 174.900 0.012 0.000 1.125 29 G CA -0.751 44.299 45.100 -0.084 0.000 0.885 29 G HN 0.868 nan 8.290 nan 0.000 0.467 30 A N 2.372 125.068 122.820 -0.206 0.000 2.359 30 A HA 0.691 5.011 4.320 0.000 0.000 0.303 30 A C -0.872 176.832 177.584 0.200 0.000 1.066 30 A CA -0.520 51.544 52.037 0.044 0.000 0.730 30 A CB 1.362 20.375 19.000 0.022 0.000 1.211 30 A HN 0.667 nan 8.150 nan 0.000 0.439 31 L N 3.576 124.989 121.223 0.317 0.000 2.280 31 L HA 0.602 4.942 4.340 0.000 0.000 0.287 31 L C -1.157 175.784 176.870 0.118 0.000 1.023 31 L CA -0.626 54.386 54.840 0.286 0.000 0.819 31 L CB 1.517 43.650 42.059 0.123 0.000 1.212 31 L HN 0.509 nan 8.230 nan 0.000 0.420 32 V N 4.802 124.774 119.914 0.097 0.000 2.656 32 V HA 0.471 4.591 4.120 0.000 0.000 0.307 32 V C -0.181 175.921 176.094 0.014 0.000 1.051 32 V CA -0.685 61.645 62.300 0.049 0.000 0.893 32 V CB 2.431 34.289 31.823 0.057 0.000 0.999 32 V HN 0.418 nan 8.190 nan 0.000 0.426 33 V N 4.237 124.142 119.914 -0.014 0.000 2.547 33 V HA 0.742 4.862 4.120 0.000 0.000 0.299 33 V C -0.357 175.694 176.094 -0.071 0.000 1.040 33 V CA -0.684 61.588 62.300 -0.047 0.000 0.913 33 V CB 1.733 33.526 31.823 -0.049 0.000 0.992 33 V HN 0.567 nan 8.190 nan 0.000 0.449 34 V N 2.274 122.106 119.914 -0.136 0.000 2.686 34 V HA 0.977 5.097 4.120 0.000 0.000 0.306 34 V C 0.305 176.187 176.094 -0.354 0.000 1.065 34 V CA 0.113 62.276 62.300 -0.228 0.000 0.894 34 V CB 1.808 33.453 31.823 -0.297 0.000 1.004 34 V HN 1.231 nan 8.190 nan 0.000 0.424 35 G N 2.230 110.857 108.800 -0.289 0.000 2.623 35 G HA2 0.565 4.525 3.960 0.000 0.000 0.290 35 G HA3 0.565 4.525 3.960 0.000 0.000 0.290 35 G C -0.846 174.102 174.900 0.081 0.000 1.437 35 G CA -0.049 44.924 45.100 -0.212 0.000 0.798 35 G HN 0.691 nan 8.290 nan 0.000 0.488 36 D N -1.485 119.049 120.400 0.223 0.000 2.368 36 D HA 0.085 4.725 4.640 0.000 0.000 0.218 36 D C 1.085 177.462 176.300 0.128 0.000 1.112 36 D CA -0.600 53.569 54.000 0.282 0.000 0.834 36 D CB 0.102 41.097 40.800 0.325 0.000 0.953 36 D HN 0.536 nan 8.370 nan 0.000 0.505 37 R N -0.791 119.757 120.500 0.079 0.000 3.847 37 R HA -0.260 4.080 4.340 0.000 0.000 0.304 37 R C 0.261 176.586 176.300 0.043 0.000 1.203 37 R CA 1.168 57.296 56.100 0.045 0.000 0.835 37 R CB -2.107 28.217 30.300 0.040 0.000 1.253 37 R HN 0.411 nan 8.270 nan 0.000 0.516 38 Q N -1.041 118.793 119.800 0.057 0.000 2.074 38 Q HA 0.259 4.599 4.340 0.000 0.000 0.265 38 Q C 0.649 176.676 176.000 0.046 0.000 0.855 38 Q CA 0.567 56.397 55.803 0.046 0.000 1.083 38 Q CB 1.183 29.951 28.738 0.049 0.000 1.260 38 Q HN 0.445 nan 8.270 nan 0.000 0.427 39 G N 1.166 109.988 108.800 0.038 0.000 2.179 39 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 39 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 39 G C -0.080 174.841 174.900 0.035 0.000 0.990 39 G CA -0.414 44.704 45.100 0.029 0.000 0.646 39 G HN 0.254 nan 8.290 nan 0.000 0.517 40 R N 0.138 120.673 120.500 0.058 0.000 2.439 40 R HA 0.614 4.954 4.340 0.000 0.000 0.310 40 R C -0.435 175.842 176.300 -0.038 0.000 0.955 40 R CA -0.392 55.739 56.100 0.051 0.000 0.853 40 R CB 2.355 32.760 30.300 0.175 0.000 1.171 40 R HN 0.355 nan 8.270 nan 0.000 0.449 41 V N -0.321 119.546 119.914 -0.079 0.000 2.876 41 V HA 0.905 5.025 4.120 0.000 0.000 0.312 41 V C 0.070 176.077 176.094 -0.144 0.000 1.085 41 V CA -1.054 61.167 62.300 -0.131 0.000 0.945 41 V CB 2.097 33.872 31.823 -0.080 0.000 1.017 41 V HN 0.832 nan 8.190 nan 0.000 0.428 42 G N 2.005 110.695 108.800 -0.184 0.000 2.620 42 G HA2 0.694 4.654 3.960 0.000 0.000 0.301 42 G HA3 0.694 4.654 3.960 0.000 0.000 0.301 42 G C -1.743 173.104 174.900 -0.089 0.000 1.347 42 G CA -0.749 44.269 45.100 -0.138 0.000 0.971 42 G HN 0.766 nan 8.290 nan 0.000 0.488 43 L N 0.925 122.129 121.223 -0.031 0.000 2.334 43 L HA 0.865 5.205 4.340 0.000 0.000 0.276 43 L C 0.222 177.129 176.870 0.062 0.000 1.014 43 L CA -0.804 54.039 54.840 0.004 0.000 0.815 43 L CB 2.182 44.252 42.059 0.020 0.000 1.268 43 L HN 0.734 nan 8.230 nan 0.000 0.428 44 G N 2.509 111.362 108.800 0.088 0.000 2.740 44 G HA2 0.490 4.450 3.960 0.000 0.000 0.296 44 G HA3 0.490 4.450 3.960 0.000 0.000 0.296 44 G C -2.153 172.886 174.900 0.230 0.000 1.439 44 G CA -0.261 44.938 45.100 0.167 0.000 1.066 44 G HN 0.314 nan 8.290 nan 0.000 0.527 45 F N 2.788 122.763 119.950 0.042 0.000 2.500 45 F HA 0.731 5.258 4.527 0.000 0.000 0.349 45 F C 0.200 176.017 175.800 0.029 0.000 1.127 45 F CA -0.937 57.074 58.000 0.018 0.000 0.998 45 F CB 1.776 40.764 39.000 -0.019 0.000 1.237 45 F HN 0.662 nan 8.300 nan 0.000 0.439 46 G N 4.440 113.058 108.800 -0.303 0.000 2.524 46 G HA2 0.666 4.626 3.960 0.000 0.000 0.310 46 G HA3 0.666 4.626 3.960 0.000 0.000 0.310 46 G C -1.770 172.930 174.900 -0.333 0.000 1.279 46 G CA -0.947 44.059 45.100 -0.158 0.000 0.974 46 G HN 0.458 nan 8.290 nan 0.000 0.484 47 K N -0.362 119.927 120.400 -0.186 0.000 2.385 47 K HA 0.901 5.221 4.320 0.000 0.000 0.248 47 K C -0.420 176.191 176.600 0.018 0.000 0.955 47 K CA -0.538 55.677 56.287 -0.120 0.000 0.816 47 K CB 2.651 35.066 32.500 -0.143 0.000 1.250 47 K HN 0.971 nan 8.250 nan 0.000 0.434 48 A N 1.180 124.046 122.820 0.077 0.000 2.586 48 A HA 0.529 4.849 4.320 0.000 0.000 0.291 48 A C -2.428 175.256 177.584 0.167 0.000 1.062 48 A CA -1.245 50.848 52.037 0.094 0.000 0.666 48 A CB 0.478 19.512 19.000 0.056 0.000 1.281 48 A HN 0.456 nan 8.150 nan 0.000 0.421 49 P HA -0.152 nan 4.420 nan 0.000 0.218 49 P C 0.097 177.509 177.300 0.187 0.000 1.154 49 P CA 1.670 64.875 63.100 0.175 0.000 0.872 49 P CB 0.228 31.985 31.700 0.095 0.000 0.790 50 E N -2.404 117.803 120.200 0.012 0.000 2.277 50 E HA 0.211 4.561 4.350 0.000 0.000 0.266 50 E C 0.887 177.302 176.600 -0.309 0.000 0.901 50 E CA -0.849 55.403 56.400 -0.247 0.000 0.782 50 E CB 1.889 31.479 29.700 -0.185 0.000 1.228 50 E HN -0.336 nan 8.360 nan 0.000 0.424 51 V N 2.672 122.216 119.914 -0.616 0.000 2.215 51 V HA -0.240 3.880 4.120 0.000 0.000 0.249 51 V C -1.128 174.880 176.094 -0.144 0.000 1.054 51 V CA 2.279 64.374 62.300 -0.341 0.000 1.012 51 V CB -1.309 30.306 31.823 -0.347 0.000 0.639 51 V HN 0.652 nan 8.190 nan 0.000 0.448 52 P HA -0.236 nan 4.420 nan 0.000 0.214 52 P C 2.048 179.315 177.300 -0.055 0.000 1.172 52 P CA 1.743 64.795 63.100 -0.080 0.000 0.925 52 P CB -0.151 31.499 31.700 -0.085 0.000 0.793 53 L N -1.633 119.554 121.223 -0.060 0.000 2.089 53 L HA -0.290 4.050 4.340 0.000 0.000 0.213 53 L C 2.189 179.051 176.870 -0.012 0.000 1.079 53 L CA 1.848 56.666 54.840 -0.037 0.000 0.758 53 L CB -0.817 41.223 42.059 -0.031 0.000 0.891 53 L HN -0.025 nan 8.230 nan 0.000 0.433 54 A N -0.847 121.970 122.820 -0.006 0.000 1.841 54 A HA -0.158 4.162 4.320 0.000 0.000 0.214 54 A C 2.156 179.753 177.584 0.021 0.000 1.195 54 A CA 1.731 53.779 52.037 0.018 0.000 0.611 54 A CB -0.917 18.106 19.000 0.038 0.000 0.835 54 A HN 0.238 nan 8.150 nan 0.000 0.443 55 V N -0.073 119.848 119.914 0.013 0.000 2.220 55 V HA -0.377 3.743 4.120 0.000 0.000 0.250 55 V C 2.722 178.839 176.094 0.037 0.000 1.056 55 V CA 2.508 64.824 62.300 0.026 0.000 1.016 55 V CB -1.184 30.646 31.823 0.011 0.000 0.639 55 V HN 0.565 nan 8.190 nan 0.000 0.446 56 Q N -0.072 119.738 119.800 0.017 0.000 2.096 56 Q HA -0.258 4.082 4.340 0.000 0.000 0.208 56 Q C 2.256 178.278 176.000 0.037 0.000 0.993 56 Q CA 2.171 57.984 55.803 0.017 0.000 0.862 56 Q CB -0.562 28.166 28.738 -0.017 0.000 0.915 56 Q HN 0.634 nan 8.270 nan 0.000 0.416 57 K N -0.662 119.757 120.400 0.033 0.000 2.063 57 K HA -0.133 4.187 4.320 0.000 0.000 0.208 57 K C 1.882 178.584 176.600 0.170 0.000 1.048 57 K CA 1.152 57.467 56.287 0.046 0.000 0.928 57 K CB -0.190 32.372 32.500 0.103 0.000 0.713 57 K HN 0.235 nan 8.250 nan 0.000 0.442 58 A N 0.666 123.604 122.820 0.197 0.000 1.845 58 A HA -0.103 4.217 4.320 0.000 0.000 0.215 58 A C 2.372 180.065 177.584 0.182 0.000 1.195 58 A CA 2.021 54.199 52.037 0.236 0.000 0.616 58 A CB -1.477 17.598 19.000 0.126 0.000 0.832 58 A HN 0.514 nan 8.150 nan 0.000 0.443 59 G N -1.426 107.442 108.800 0.113 0.000 2.476 59 G HA2 -0.360 3.600 3.960 0.000 0.000 0.218 59 G HA3 -0.360 3.600 3.960 0.000 0.000 0.218 59 G C 1.572 176.524 174.900 0.087 0.000 1.164 59 G CA 1.511 46.660 45.100 0.083 0.000 0.768 59 G HN 0.646 nan 8.290 nan 0.000 0.560 60 Y N 0.553 120.822 120.300 -0.051 0.000 2.207 60 Y HA -0.191 4.359 4.550 0.000 0.000 0.287 60 Y C 2.483 178.328 175.900 -0.093 0.000 1.156 60 Y CA 1.482 59.510 58.100 -0.119 0.000 1.182 60 Y CB -0.380 37.926 38.460 -0.257 0.000 0.979 60 Y HN 0.275 nan 8.280 nan 0.000 0.521 61 Y N -0.334 119.885 120.300 -0.135 0.000 2.314 61 Y HA -0.007 4.543 4.550 0.000 0.000 0.293 61 Y C 2.648 178.467 175.900 -0.135 0.000 1.129 61 Y CA 0.771 58.752 58.100 -0.199 0.000 1.201 61 Y CB -1.176 37.267 38.460 -0.027 0.000 0.999 61 Y HN 0.229 nan 8.280 nan 0.000 0.541 62 A N 0.674 123.540 122.820 0.077 0.000 1.851 62 A HA -0.275 4.045 4.320 0.000 0.000 0.216 62 A C 2.211 179.760 177.584 -0.059 0.000 1.195 62 A CA 2.163 54.203 52.037 0.006 0.000 0.622 62 A CB -0.765 18.220 19.000 -0.024 0.000 0.831 62 A HN 0.370 nan 8.150 nan 0.000 0.444 63 R N -0.676 119.778 120.500 -0.076 0.000 2.261 63 R HA -0.087 4.253 4.340 0.000 0.000 0.236 63 R C 2.058 178.329 176.300 -0.049 0.000 1.141 63 R CA 1.272 57.343 56.100 -0.050 0.000 1.001 63 R CB -0.193 30.131 30.300 0.039 0.000 0.866 63 R HN 0.405 nan 8.270 nan 0.000 0.468 64 R N -0.284 120.157 120.500 -0.098 0.000 2.200 64 R HA 0.049 4.389 4.340 0.000 0.000 0.208 64 R C 0.203 176.487 176.300 -0.027 0.000 1.033 64 R CA 0.420 56.470 56.100 -0.084 0.000 1.000 64 R CB -0.255 29.967 30.300 -0.129 0.000 0.906 64 R HN 0.085 nan 8.270 nan 0.000 0.462 65 N N 0.881 119.569 118.700 -0.021 0.000 2.776 65 N HA 0.130 4.870 4.740 0.000 0.000 0.245 65 N C -0.928 174.565 175.510 -0.029 0.000 1.121 65 N CA -0.071 52.971 53.050 -0.012 0.000 0.852 65 N CB 0.417 38.908 38.487 0.006 0.000 1.142 65 N HN -0.207 nan 8.380 nan 0.000 0.514 66 M N 1.566 121.153 119.600 -0.022 0.000 2.478 66 M HA 0.508 4.988 4.480 0.000 0.000 0.327 66 M C -0.535 175.756 176.300 -0.015 0.000 1.187 66 M CA -1.044 54.239 55.300 -0.028 0.000 1.022 66 M CB 1.607 34.209 32.600 0.005 0.000 1.629 66 M HN 0.010 nan 8.290 nan 0.000 0.461 67 V N 1.338 121.239 119.914 -0.021 0.000 2.656 67 V HA 0.331 4.451 4.120 0.000 0.000 0.307 67 V C -0.531 175.562 176.094 -0.002 0.000 1.051 67 V CA -0.747 61.546 62.300 -0.012 0.000 0.893 67 V CB 2.165 33.975 31.823 -0.021 0.000 0.999 67 V HN 0.794 nan 8.190 nan 0.000 0.426 68 E N 2.953 123.157 120.200 0.006 0.000 1.998 68 E HA 0.364 4.714 4.350 0.000 0.000 0.257 68 E C -0.772 175.830 176.600 0.003 0.000 1.038 68 E CA -0.200 56.208 56.400 0.013 0.000 0.869 68 E CB 0.835 30.546 29.700 0.018 0.000 1.135 68 E HN 0.465 nan 8.360 nan 0.000 0.430 69 V N 6.742 126.654 119.914 -0.002 0.000 2.415 69 V HA 0.180 4.300 4.120 0.000 0.000 0.267 69 V C -1.898 174.189 176.094 -0.011 0.000 1.042 69 V CA -1.479 60.813 62.300 -0.014 0.000 1.000 69 V CB 0.782 32.593 31.823 -0.019 0.000 1.015 69 V HN 0.618 nan 8.190 nan 0.000 0.478 70 P HA 0.164 nan 4.420 nan 0.000 0.244 70 P C 0.065 177.354 177.300 -0.019 0.000 1.723 70 P CA -0.009 63.083 63.100 -0.013 0.000 1.110 70 P CB -0.106 31.585 31.700 -0.015 0.000 1.972 71 L N 1.445 122.661 121.223 -0.012 0.000 2.499 71 L HA 0.042 4.382 4.340 0.000 0.000 0.281 71 L C 0.954 177.819 176.870 -0.008 0.000 1.234 71 L CA 0.699 55.532 54.840 -0.012 0.000 0.839 71 L CB 0.111 42.168 42.059 -0.004 0.000 1.104 71 L HN 0.269 nan 8.230 nan 0.000 0.500 72 Q N 2.734 122.528 119.800 -0.009 0.000 2.406 72 Q HA 0.125 4.465 4.340 0.000 0.000 0.244 72 Q C -0.226 175.773 176.000 -0.002 0.000 0.884 72 Q CA -0.355 55.446 55.803 -0.003 0.000 0.813 72 Q CB 1.344 30.081 28.738 -0.003 0.000 1.368 72 Q HN 0.745 nan 8.270 nan 0.000 0.439 73 N N 1.552 120.252 118.700 0.001 0.000 2.713 73 N HA -0.324 4.416 4.740 0.000 0.000 0.251 73 N C 0.620 176.130 175.510 -0.000 0.000 1.117 73 N CA 0.846 53.897 53.050 0.001 0.000 0.770 73 N CB -0.342 38.147 38.487 0.002 0.000 1.137 73 N HN 1.059 nan 8.380 nan 0.000 0.566 74 G N -2.481 106.317 108.800 -0.002 0.000 2.201 74 G HA2 -0.228 3.732 3.960 0.000 0.000 0.212 74 G HA3 -0.228 3.732 3.960 0.000 0.000 0.212 74 G C 0.123 175.018 174.900 -0.008 0.000 0.994 74 G CA 0.769 45.867 45.100 -0.004 0.000 0.644 74 G HN 0.575 nan 8.290 nan 0.000 0.508 75 T N -0.511 114.037 114.554 -0.011 0.000 2.678 75 T HA 0.764 5.114 4.350 0.000 0.000 0.260 75 T C -0.633 174.049 174.700 -0.030 0.000 0.932 75 T CA -0.359 61.731 62.100 -0.018 0.000 1.043 75 T CB 1.020 69.880 68.868 -0.013 0.000 1.413 75 T HN 0.259 nan 8.240 nan 0.000 0.568 76 I N 2.488 123.031 120.570 -0.045 0.000 2.525 76 I HA 0.389 4.559 4.170 0.000 0.000 0.301 76 I C -1.311 174.754 176.117 -0.086 0.000 0.992 76 I CA -2.425 58.825 61.300 -0.083 0.000 1.162 76 I CB 1.863 39.793 38.000 -0.116 0.000 1.332 76 I HN 0.426 nan 8.210 nan 0.000 0.458 77 P HA -0.127 nan 4.420 nan 0.000 0.223 77 P C -0.552 176.769 177.300 0.036 0.000 1.144 77 P CA 1.613 64.686 63.100 -0.045 0.000 0.783 77 P CB -0.085 31.601 31.700 -0.023 0.000 0.771 78 H N -3.753 115.319 119.070 0.004 0.000 2.886 78 H HA 0.509 5.065 4.556 0.000 0.000 0.259 78 H C -1.385 173.946 175.328 0.004 0.000 1.492 78 H CA -1.076 54.975 56.048 0.004 0.000 1.163 78 H CB -0.464 29.300 29.762 0.004 0.000 1.872 78 H HN -0.308 nan 8.280 nan 0.000 0.631 79 E N 0.605 120.989 120.200 0.306 0.000 2.204 79 E HA 0.572 4.922 4.350 0.000 0.000 0.276 79 E C -0.744 176.020 176.600 0.274 0.000 0.974 79 E CA -0.710 55.801 56.400 0.184 0.000 0.815 79 E CB 1.647 31.409 29.700 0.104 0.000 1.119 79 E HN 0.608 nan 8.360 nan 0.000 0.393 80 I N -1.378 119.276 120.570 0.139 0.000 2.934 80 I HA 0.536 4.706 4.170 0.000 0.000 0.306 80 I C -0.559 175.598 176.117 0.067 0.000 1.110 80 I CA -1.081 60.293 61.300 0.125 0.000 1.019 80 I CB 1.905 39.969 38.000 0.108 0.000 1.227 80 I HN 0.346 nan 8.210 nan 0.000 0.434 81 E N 2.246 122.481 120.200 0.059 0.000 2.265 81 E HA 0.685 5.035 4.350 0.000 0.000 0.262 81 E C -1.625 175.003 176.600 0.048 0.000 0.889 81 E CA -0.652 55.774 56.400 0.044 0.000 0.789 81 E CB 2.744 32.466 29.700 0.036 0.000 1.221 81 E HN 0.430 nan 8.360 nan 0.000 0.414 82 V N 3.042 122.987 119.914 0.052 0.000 2.680 82 V HA 0.296 4.416 4.120 0.000 0.000 0.309 82 V C -0.510 175.632 176.094 0.081 0.000 1.052 82 V CA -0.717 61.623 62.300 0.067 0.000 0.908 82 V CB 2.062 33.929 31.823 0.074 0.000 1.001 82 V HN 0.624 nan 8.190 nan 0.000 0.431 83 E N 3.556 123.807 120.200 0.085 0.000 2.129 83 E HA 0.384 4.734 4.350 0.000 0.000 0.268 83 E C -1.540 175.141 176.600 0.135 0.000 0.900 83 E CA -0.406 56.046 56.400 0.087 0.000 0.755 83 E CB 2.089 31.811 29.700 0.037 0.000 1.117 83 E HN 0.515 nan 8.360 nan 0.000 0.410 84 F N 3.338 123.295 119.950 0.012 0.000 2.366 84 F HA 0.419 4.946 4.527 0.000 0.000 0.366 84 F C 0.822 176.630 175.800 0.013 0.000 1.096 84 F CA 0.275 58.285 58.000 0.017 0.000 1.060 84 F CB 0.455 39.483 39.000 0.047 0.000 1.282 84 F HN 0.720 nan 8.300 nan 0.000 0.450 85 G N 3.927 112.540 108.800 -0.312 0.000 2.574 85 G HA2 -0.309 3.651 3.960 0.000 0.000 0.301 85 G HA3 -0.309 3.651 3.960 0.000 0.000 0.301 85 G C 0.806 175.667 174.900 -0.066 0.000 1.166 85 G CA 0.322 45.294 45.100 -0.214 0.000 0.971 85 G HN 1.407 nan 8.290 nan 0.000 0.542 86 A N -0.263 122.549 122.820 -0.015 0.000 2.348 86 A HA 0.687 5.007 4.320 0.000 0.000 0.224 86 A C 1.173 178.775 177.584 0.031 0.000 1.227 86 A CA 1.581 53.620 52.037 0.003 0.000 0.885 86 A CB 0.100 19.100 19.000 -0.001 0.000 0.933 86 A HN 1.293 nan 8.150 nan 0.000 0.506 87 S N 0.450 116.192 115.700 0.070 0.000 2.508 87 S HA 0.494 4.964 4.470 0.000 0.000 0.284 87 S C -0.256 174.396 174.600 0.087 0.000 1.192 87 S CA -0.521 57.727 58.200 0.079 0.000 1.070 87 S CB 1.433 64.698 63.200 0.107 0.000 1.004 87 S HN 0.453 nan 8.310 nan 0.000 0.493 88 K N 2.475 122.909 120.400 0.057 0.000 2.378 88 K HA 0.555 4.875 4.320 0.000 0.000 0.252 88 K C -1.566 175.059 176.600 0.041 0.000 0.931 88 K CA -0.663 55.656 56.287 0.053 0.000 0.794 88 K CB 1.036 33.557 32.500 0.035 0.000 1.181 88 K HN 0.419 nan 8.250 nan 0.000 0.425 89 I N 4.134 124.729 120.570 0.042 0.000 2.569 89 I HA 0.404 4.574 4.170 0.000 0.000 0.296 89 I C -1.302 174.829 176.117 0.024 0.000 1.028 89 I CA -1.023 60.293 61.300 0.026 0.000 1.082 89 I CB 2.100 40.112 38.000 0.021 0.000 1.264 89 I HN 0.374 nan 8.210 nan 0.000 0.429 90 V N 7.650 127.573 119.914 0.016 0.000 2.443 90 V HA 0.455 4.575 4.120 0.000 0.000 0.293 90 V C -0.272 175.828 176.094 0.011 0.000 1.021 90 V CA -0.611 61.700 62.300 0.018 0.000 0.848 90 V CB 1.887 33.720 31.823 0.017 0.000 0.998 90 V HN 0.432 nan 8.190 nan 0.000 0.424 91 L N 5.040 126.270 121.223 0.012 0.000 2.305 91 L HA 0.634 4.974 4.340 0.000 0.000 0.284 91 L C -0.222 176.652 176.870 0.007 0.000 1.013 91 L CA -0.480 54.360 54.840 0.000 0.000 0.819 91 L CB 1.800 43.850 42.059 -0.015 0.000 1.227 91 L HN 0.554 nan 8.230 nan 0.000 0.417 92 K N 5.829 126.232 120.400 0.004 0.000 2.376 92 K HA 0.517 4.837 4.320 0.000 0.000 0.257 92 K C -2.579 174.022 176.600 0.002 0.000 0.939 92 K CA -1.781 54.513 56.287 0.011 0.000 0.809 92 K CB 2.369 34.878 32.500 0.014 0.000 1.121 92 K HN 0.174 nan 8.250 nan 0.000 0.425 93 P HA 0.090 nan 4.420 nan 0.000 0.269 93 P C -1.293 176.009 177.300 0.003 0.000 1.209 93 P CA -0.180 62.920 63.100 -0.001 0.000 0.776 93 P CB 1.366 33.069 31.700 0.006 0.000 0.876 94 A N 1.934 124.754 122.820 -0.001 0.000 2.527 94 A HA 0.755 5.075 4.320 0.000 0.000 0.293 94 A C -0.471 177.113 177.584 0.001 0.000 1.117 94 A CA -0.660 51.378 52.037 0.001 0.000 0.723 94 A CB 1.373 20.372 19.000 -0.000 0.000 1.313 94 A HN 0.563 nan 8.150 nan 0.000 0.411 95 A N 0.534 123.356 122.820 0.003 0.000 2.259 95 A HA 0.771 5.091 4.320 0.000 0.000 0.278 95 A C -2.599 174.986 177.584 0.001 0.000 1.107 95 A CA -1.498 50.540 52.037 0.003 0.000 0.828 95 A CB -0.487 18.515 19.000 0.004 0.000 1.111 95 A HN 0.527 nan 8.150 nan 0.000 0.498 96 P HA 0.379 nan 4.420 nan 0.000 0.274 96 P C 0.886 178.187 177.300 0.001 0.000 1.231 96 P CA 1.438 64.539 63.100 0.001 0.000 0.790 96 P CB 0.852 32.553 31.700 0.002 0.000 0.951 97 G N 0.536 109.337 108.800 0.001 0.000 2.268 97 G HA2 -0.304 3.656 3.960 0.000 0.000 0.240 97 G HA3 -0.304 3.656 3.960 0.000 0.000 0.240 97 G C 1.268 176.168 174.900 0.001 0.000 1.010 97 G CA 0.739 45.839 45.100 0.001 0.000 0.618 97 G HN 0.478 nan 8.290 nan 0.000 0.516 98 T N 0.611 115.165 114.554 0.000 0.000 2.643 98 T HA 0.359 4.709 4.350 0.000 0.000 0.264 98 T C 1.923 176.622 174.700 -0.001 0.000 1.045 98 T CA 2.765 64.865 62.100 -0.000 0.000 1.155 98 T CB -0.648 68.220 68.868 -0.000 0.000 0.863 98 T HN 2.336 nan 8.240 nan 0.000 0.420 99 G N -0.352 108.447 108.800 -0.002 0.000 2.549 99 G HA2 -0.093 3.867 3.960 0.000 0.000 0.404 99 G HA3 -0.093 3.867 3.960 0.000 0.000 0.404 99 G C -0.853 174.045 174.900 -0.004 0.000 1.292 99 G CA -0.581 44.517 45.100 -0.002 0.000 0.935 99 G HN 0.434 nan 8.290 nan 0.000 0.512 100 V N 1.017 120.928 119.914 -0.005 0.000 2.304 100 V HA 0.422 4.542 4.120 0.000 0.000 0.269 100 V C 0.710 176.800 176.094 -0.006 0.000 1.036 100 V CA -0.249 62.047 62.300 -0.007 0.000 0.840 100 V CB 0.787 32.606 31.823 -0.008 0.000 1.036 100 V HN 0.538 nan 8.190 nan 0.000 0.466 101 I N 5.283 125.849 120.570 -0.006 0.000 2.256 101 I HA 0.646 4.816 4.170 0.000 0.000 0.294 101 I C 0.496 176.609 176.117 -0.006 0.000 1.127 101 I CA 0.327 61.624 61.300 -0.005 0.000 1.247 101 I CB 0.388 38.386 38.000 -0.003 0.000 1.460 101 I HN 0.688 nan 8.210 nan 0.000 0.511 102 A N 4.328 127.144 122.820 -0.007 0.000 2.586 102 A HA 0.789 5.109 4.320 0.000 0.000 0.290 102 A C -0.259 177.319 177.584 -0.010 0.000 1.086 102 A CA -0.512 51.520 52.037 -0.009 0.000 0.665 102 A CB 0.655 19.647 19.000 -0.013 0.000 1.279 102 A HN 0.573 nan 8.150 nan 0.000 0.423 103 G N -0.850 107.943 108.800 -0.012 0.000 2.606 103 G HA2 0.569 4.529 3.960 0.000 0.000 0.252 103 G HA3 0.569 4.529 3.960 0.000 0.000 0.252 103 G C 1.176 176.066 174.900 -0.017 0.000 1.206 103 G CA 0.456 45.548 45.100 -0.013 0.000 0.861 103 G HN 1.883 nan 8.290 nan 0.000 0.561 104 A N 0.496 123.307 122.820 -0.016 0.000 1.903 104 A HA -0.121 4.199 4.320 0.000 0.000 0.219 104 A C 2.558 180.127 177.584 -0.025 0.000 1.191 104 A CA 2.329 54.355 52.037 -0.017 0.000 0.638 104 A CB -0.752 18.240 19.000 -0.014 0.000 0.823 104 A HN 0.599 nan 8.150 nan 0.000 0.451 105 V N 0.261 120.155 119.914 -0.033 0.000 2.223 105 V HA -0.169 3.951 4.120 0.000 0.000 0.244 105 V C 0.038 176.103 176.094 -0.048 0.000 1.045 105 V CA 2.496 64.767 62.300 -0.048 0.000 1.000 105 V CB -1.704 30.080 31.823 -0.065 0.000 0.635 105 V HN 0.372 nan 8.190 nan 0.000 0.445 106 P HA -0.194 nan 4.420 nan 0.000 0.216 106 P C 1.672 178.953 177.300 -0.032 0.000 1.150 106 P CA 1.647 64.724 63.100 -0.038 0.000 0.843 106 P CB -0.111 31.572 31.700 -0.029 0.000 0.787 107 R N 0.369 120.853 120.500 -0.026 0.000 2.109 107 R HA -0.171 4.169 4.340 0.000 0.000 0.227 107 R C 2.145 178.431 176.300 -0.024 0.000 1.132 107 R CA 2.192 58.279 56.100 -0.021 0.000 0.907 107 R CB -1.371 28.919 30.300 -0.016 0.000 0.825 107 R HN 0.010 nan 8.270 nan 0.000 0.432 108 A N 1.065 123.871 122.820 -0.024 0.000 1.969 108 A HA -0.265 4.055 4.320 0.000 0.000 0.223 108 A C 2.270 179.835 177.584 -0.031 0.000 1.218 108 A CA 2.315 54.337 52.037 -0.025 0.000 0.667 108 A CB -0.862 18.122 19.000 -0.026 0.000 0.826 108 A HN 0.539 nan 8.150 nan 0.000 0.472 109 I N -1.022 119.524 120.570 -0.039 0.000 2.141 109 I HA -0.213 3.957 4.170 0.000 0.000 0.236 109 I C 2.455 178.550 176.117 -0.037 0.000 1.071 109 I CA 1.179 62.452 61.300 -0.045 0.000 1.345 109 I CB -0.527 37.441 38.000 -0.052 0.000 1.066 109 I HN 0.298 nan 8.210 nan 0.000 0.406 110 L N 0.586 121.790 121.223 -0.032 0.000 2.021 110 L HA -0.290 4.050 4.340 0.000 0.000 0.215 110 L C 2.602 179.460 176.870 -0.021 0.000 1.074 110 L CA 1.722 56.546 54.840 -0.027 0.000 0.760 110 L CB -0.717 41.328 42.059 -0.024 0.000 0.889 110 L HN 0.307 nan 8.230 nan 0.000 0.433 111 E N 0.044 120.233 120.200 -0.018 0.000 2.038 111 E HA -0.224 4.126 4.350 0.000 0.000 0.195 111 E C 2.167 178.762 176.600 -0.009 0.000 1.000 111 E CA 1.205 57.598 56.400 -0.011 0.000 0.803 111 E CB -0.183 29.512 29.700 -0.009 0.000 0.750 111 E HN 0.466 nan 8.360 nan 0.000 0.448 112 L N 0.206 121.420 121.223 -0.015 0.000 2.622 112 L HA -0.034 4.306 4.340 0.000 0.000 0.233 112 L C 2.073 178.933 176.870 -0.017 0.000 1.156 112 L CA 0.135 54.966 54.840 -0.015 0.000 0.866 112 L CB -0.232 41.807 42.059 -0.032 0.000 0.980 112 L HN 0.129 nan 8.230 nan 0.000 0.448 113 A N -0.470 122.339 122.820 -0.019 0.000 2.132 113 A HA 0.344 4.664 4.320 0.000 0.000 0.213 113 A C 1.841 179.423 177.584 -0.002 0.000 1.154 113 A CA 0.846 52.872 52.037 -0.017 0.000 0.753 113 A CB 0.003 18.988 19.000 -0.026 0.000 0.826 113 A HN 0.467 nan 8.150 nan 0.000 0.469 114 G N -1.795 107.006 108.800 0.001 0.000 2.179 114 G HA2 -0.178 3.782 3.960 0.000 0.000 0.220 114 G HA3 -0.178 3.782 3.960 0.000 0.000 0.220 114 G C 0.187 175.086 174.900 -0.001 0.000 0.990 114 G CA -0.002 45.102 45.100 0.006 0.000 0.646 114 G HN 0.703 nan 8.290 nan 0.000 0.517 115 V N 1.088 120.997 119.914 -0.008 0.000 2.572 115 V HA 0.532 4.652 4.120 0.000 0.000 0.291 115 V C 1.389 177.478 176.094 -0.008 0.000 1.039 115 V CA 1.503 63.795 62.300 -0.012 0.000 1.055 115 V CB 1.418 33.230 31.823 -0.019 0.000 0.969 115 V HN 0.355 nan 8.190 nan 0.000 0.482 116 T N 1.733 116.283 114.554 -0.007 0.000 2.954 116 T HA 0.157 4.507 4.350 0.000 0.000 0.252 116 T C 0.106 174.803 174.700 -0.005 0.000 0.983 116 T CA 0.129 62.226 62.100 -0.004 0.000 0.941 116 T CB 0.153 69.020 68.868 -0.002 0.000 1.141 116 T HN 0.767 nan 8.240 nan 0.000 0.500 117 D N 1.214 121.610 120.400 -0.006 0.000 2.575 117 D HA 0.479 5.119 4.640 0.000 0.000 0.250 117 D C -1.210 175.085 176.300 -0.008 0.000 1.279 117 D CA -0.185 53.812 54.000 -0.005 0.000 0.925 117 D CB 2.242 43.040 40.800 -0.003 0.000 1.261 117 D HN 0.333 nan 8.370 nan 0.000 0.567 118 I N 1.267 121.832 120.570 -0.008 0.000 2.828 118 I HA 0.296 4.466 4.170 0.000 0.000 0.295 118 I C -1.805 174.308 176.117 -0.007 0.000 1.459 118 I CA -0.674 60.620 61.300 -0.010 0.000 1.015 118 I CB 2.333 40.324 38.000 -0.015 0.000 1.345 118 I HN 0.175 nan 8.210 nan 0.000 0.449 119 L N 5.902 127.122 121.223 -0.005 0.000 2.287 119 L HA 0.555 4.895 4.340 0.000 0.000 0.287 119 L C -0.347 176.521 176.870 -0.002 0.000 1.022 119 L CA -0.222 54.617 54.840 -0.002 0.000 0.814 119 L CB 1.724 43.784 42.059 0.002 0.000 1.217 119 L HN 0.556 nan 8.230 nan 0.000 0.420 120 T N 2.159 116.712 114.554 -0.003 0.000 2.924 120 T HA 0.638 4.988 4.350 0.000 0.000 0.291 120 T C -1.072 173.628 174.700 -0.000 0.000 1.045 120 T CA -0.684 61.414 62.100 -0.003 0.000 1.015 120 T CB 2.085 70.949 68.868 -0.007 0.000 1.103 120 T HN 0.307 nan 8.240 nan 0.000 0.496 121 K N 2.160 122.561 120.400 0.001 0.000 2.587 121 K HA 0.251 4.571 4.320 0.000 0.000 0.256 121 K C -1.444 175.159 176.600 0.004 0.000 0.974 121 K CA -0.290 55.998 56.287 0.003 0.000 0.855 121 K CB 1.150 33.653 32.500 0.005 0.000 1.292 121 K HN 0.548 nan 8.250 nan 0.000 0.444 122 E N 4.503 124.704 120.200 0.002 0.000 2.152 122 E HA 0.337 4.687 4.350 0.000 0.000 0.285 122 E C -0.419 176.185 176.600 0.007 0.000 1.043 122 E CA -0.413 55.989 56.400 0.004 0.000 0.839 122 E CB 0.907 30.606 29.700 -0.001 0.000 1.069 122 E HN 0.389 nan 8.360 nan 0.000 0.399 123 L N 1.778 123.008 121.223 0.012 0.000 2.301 123 L HA 0.638 4.978 4.340 0.000 0.000 0.264 123 L C 0.849 177.728 176.870 0.015 0.000 1.016 123 L CA -0.485 54.362 54.840 0.012 0.000 0.821 123 L CB 1.791 43.858 42.059 0.013 0.000 1.346 123 L HN 0.813 nan 8.230 nan 0.000 0.429 124 G N 0.717 109.524 108.800 0.012 0.000 2.512 124 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 124 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 124 G C -0.125 174.782 174.900 0.012 0.000 1.199 124 G CA -0.003 45.105 45.100 0.012 0.000 0.941 124 G HN 0.790 nan 8.290 nan 0.000 0.569 125 S N 0.655 116.364 115.700 0.015 0.000 2.510 125 S HA 0.408 4.878 4.470 0.000 0.000 0.279 125 S C 1.419 176.027 174.600 0.013 0.000 1.284 125 S CA 0.135 58.343 58.200 0.013 0.000 1.059 125 S CB 0.534 63.745 63.200 0.018 0.000 0.901 125 S HN 0.584 nan 8.310 nan 0.000 0.491 126 R N 3.488 123.991 120.500 0.004 0.000 2.325 126 R HA 0.073 4.413 4.340 0.000 0.000 0.214 126 R C 0.489 176.782 176.300 -0.011 0.000 0.961 126 R CA -0.120 55.979 56.100 -0.002 0.000 1.086 126 R CB -1.042 29.254 30.300 -0.005 0.000 1.037 126 R HN 0.656 nan 8.270 nan 0.000 0.493 127 N N 3.408 122.103 118.700 -0.007 0.000 2.394 127 N HA -0.054 4.686 4.740 0.000 0.000 0.277 127 N C -1.399 174.080 175.510 -0.053 0.000 1.346 127 N CA -0.776 52.260 53.050 -0.023 0.000 0.910 127 N CB 1.063 39.544 38.487 -0.010 0.000 1.201 127 N HN 0.033 nan 8.380 nan 0.000 0.488 128 P HA -0.242 nan 4.420 nan 0.000 0.217 128 P C 1.692 178.874 177.300 -0.196 0.000 1.158 128 P CA 1.374 64.408 63.100 -0.110 0.000 0.887 128 P CB 0.299 31.944 31.700 -0.092 0.000 0.792 129 I N -0.013 120.410 120.570 -0.246 0.000 2.142 129 I HA -0.225 3.945 4.170 0.000 0.000 0.240 129 I C 2.254 178.130 176.117 -0.402 0.000 1.078 129 I CA 1.641 62.676 61.300 -0.442 0.000 1.343 129 I CB -0.792 36.908 38.000 -0.499 0.000 1.046 129 I HN -0.018 nan 8.210 nan 0.000 0.405 130 N N 0.642 119.275 118.700 -0.111 0.000 2.459 130 N HA -0.072 4.668 4.740 0.000 0.000 0.181 130 N C 1.758 177.285 175.510 0.028 0.000 1.046 130 N CA 0.926 54.048 53.050 0.120 0.000 0.904 130 N CB 0.152 38.841 38.487 0.336 0.000 0.964 130 N HN 0.305 nan 8.380 nan 0.000 0.444 131 I N 1.479 122.016 120.570 -0.055 0.000 2.233 131 I HA -0.101 4.069 4.170 0.000 0.000 0.243 131 I C 2.375 178.426 176.117 -0.110 0.000 1.093 131 I CA 0.526 61.798 61.300 -0.047 0.000 1.380 131 I CB -1.254 36.717 38.000 -0.049 0.000 1.067 131 I HN -0.013 nan 8.210 nan 0.000 0.413 132 A N -0.149 122.552 122.820 -0.198 0.000 1.940 132 A HA -0.247 4.073 4.320 0.000 0.000 0.219 132 A C 2.297 179.738 177.584 -0.239 0.000 1.176 132 A CA 1.448 53.346 52.037 -0.232 0.000 0.631 132 A CB -1.072 17.736 19.000 -0.321 0.000 0.814 132 A HN 0.467 nan 8.150 nan 0.000 0.446 133 Y N -0.645 119.407 120.300 -0.414 0.000 2.263 133 Y HA -0.096 4.454 4.550 0.000 0.000 0.292 133 Y C 2.929 178.461 175.900 -0.614 0.000 1.130 133 Y CA 0.306 57.973 58.100 -0.721 0.000 1.179 133 Y CB -0.098 37.448 38.460 -1.522 0.000 0.998 133 Y HN 0.401 nan 8.280 nan 0.000 0.532 134 A N -0.118 122.571 122.820 -0.217 0.000 1.902 134 A HA -0.194 4.126 4.320 0.000 0.000 0.217 134 A C 2.188 179.762 177.584 -0.017 0.000 1.181 134 A CA 2.209 54.246 52.037 -0.001 0.000 0.623 134 A CB -1.183 17.873 19.000 0.094 0.000 0.818 134 A HN 0.354 nan 8.150 nan 0.000 0.443 135 T N 0.369 114.895 114.554 -0.047 0.000 2.595 135 T HA -0.191 4.159 4.350 0.000 0.000 0.264 135 T C 2.012 176.691 174.700 -0.035 0.000 1.058 135 T CA 1.846 63.924 62.100 -0.037 0.000 1.166 135 T CB -0.322 68.515 68.868 -0.051 0.000 0.863 135 T HN 0.326 nan 8.240 nan 0.000 0.415 136 M N 1.096 120.668 119.600 -0.046 0.000 2.108 136 M HA -0.119 4.361 4.480 0.000 0.000 0.257 136 M C 2.259 178.545 176.300 -0.023 0.000 1.071 136 M CA 1.453 56.732 55.300 -0.034 0.000 1.093 136 M CB -1.132 31.452 32.600 -0.026 0.000 1.345 136 M HN 0.172 nan 8.290 nan 0.000 0.403 137 E N 0.095 120.282 120.200 -0.021 0.000 2.106 137 E HA -0.046 4.304 4.350 0.000 0.000 0.192 137 E C 2.065 178.679 176.600 0.022 0.000 0.984 137 E CA 1.343 57.751 56.400 0.013 0.000 0.806 137 E CB -0.167 29.568 29.700 0.060 0.000 0.750 137 E HN 0.475 nan 8.360 nan 0.000 0.458 138 A N 0.986 123.816 122.820 0.016 0.000 1.845 138 A HA -0.149 4.171 4.320 0.000 0.000 0.215 138 A C 2.439 180.022 177.584 -0.001 0.000 1.195 138 A CA 1.306 53.353 52.037 0.017 0.000 0.616 138 A CB -0.886 18.120 19.000 0.009 0.000 0.832 138 A HN 0.235 nan 8.150 nan 0.000 0.443 139 L N -0.906 120.306 121.223 -0.018 0.000 1.971 139 L HA -0.253 4.087 4.340 0.000 0.000 0.215 139 L C 2.792 179.652 176.870 -0.017 0.000 1.072 139 L CA 2.086 56.908 54.840 -0.030 0.000 0.758 139 L CB -0.606 41.434 42.059 -0.032 0.000 0.889 139 L HN 0.502 nan 8.230 nan 0.000 0.433 140 R N 0.156 120.652 120.500 -0.008 0.000 2.226 140 R HA -0.229 4.111 4.340 0.000 0.000 0.246 140 R C 2.020 178.329 176.300 0.015 0.000 1.161 140 R CA 1.618 57.719 56.100 0.002 0.000 0.997 140 R CB -0.073 30.228 30.300 0.002 0.000 0.870 140 R HN 0.532 nan 8.270 nan 0.000 0.465 141 Q N -0.106 119.708 119.800 0.023 0.000 2.408 141 Q HA 0.138 4.478 4.340 0.000 0.000 0.205 141 Q C 0.069 176.114 176.000 0.075 0.000 0.919 141 Q CA -0.218 55.613 55.803 0.048 0.000 0.932 141 Q CB 0.376 29.150 28.738 0.060 0.000 1.058 141 Q HN 0.318 nan 8.270 nan 0.000 0.517 142 L N 2.111 123.351 121.223 0.028 0.000 2.525 142 L HA -0.024 4.316 4.340 0.000 0.000 0.278 142 L C 0.459 177.380 176.870 0.085 0.000 1.218 142 L CA 0.477 55.311 54.840 -0.010 0.000 0.878 142 L CB 0.096 42.072 42.059 -0.137 0.000 1.127 142 L HN 0.041 nan 8.230 nan 0.000 0.492 143 R N 1.393 122.033 120.500 0.234 0.000 2.912 143 R HA 0.647 4.987 4.340 0.000 0.000 0.262 143 R C -0.641 175.755 176.300 0.160 0.000 1.057 143 R CA -0.749 55.451 56.100 0.166 0.000 0.981 143 R CB 1.981 32.368 30.300 0.146 0.000 1.201 143 R HN 0.468 nan 8.270 nan 0.000 0.484 144 T N 0.098 114.710 114.554 0.096 0.000 2.916 144 T HA 0.251 4.601 4.350 0.000 0.000 0.292 144 T C 1.057 175.791 174.700 0.057 0.000 1.055 144 T CA -0.619 61.526 62.100 0.076 0.000 1.009 144 T CB 2.224 71.119 68.868 0.045 0.000 1.118 144 T HN 0.463 nan 8.240 nan 0.000 0.497 145 K N 1.213 121.642 120.400 0.048 0.000 2.059 145 K HA -0.170 4.150 4.320 0.000 0.000 0.212 145 K C 2.183 178.797 176.600 0.024 0.000 1.050 145 K CA 1.896 58.202 56.287 0.032 0.000 0.927 145 K CB -0.395 32.121 32.500 0.026 0.000 0.714 145 K HN 0.604 nan 8.250 nan 0.000 0.447 146 A N 1.511 124.345 122.820 0.023 0.000 1.883 146 A HA -0.222 4.098 4.320 0.000 0.000 0.217 146 A C 1.733 179.328 177.584 0.019 0.000 1.186 146 A CA 2.088 54.136 52.037 0.018 0.000 0.624 146 A CB -0.629 18.381 19.000 0.017 0.000 0.822 146 A HN 0.388 nan 8.150 nan 0.000 0.444 147 D N -0.052 120.362 120.400 0.024 0.000 2.092 147 D HA -0.132 4.508 4.640 0.000 0.000 0.193 147 D C 2.184 178.496 176.300 0.020 0.000 0.994 147 D CA 1.858 55.873 54.000 0.025 0.000 0.828 147 D CB -0.605 40.216 40.800 0.035 0.000 0.963 147 D HN 0.270 nan 8.370 nan 0.000 0.450 148 V N 0.962 120.888 119.914 0.020 0.000 2.295 148 V HA -0.232 3.888 4.120 0.000 0.000 0.246 148 V C 2.421 178.519 176.094 0.007 0.000 1.049 148 V CA 1.735 64.041 62.300 0.010 0.000 1.024 148 V CB -0.684 31.141 31.823 0.003 0.000 0.648 148 V HN 0.137 nan 8.190 nan 0.000 0.447 149 E N 0.022 120.228 120.200 0.009 0.000 2.049 149 E HA -0.275 4.075 4.350 0.000 0.000 0.198 149 E C 2.581 179.185 176.600 0.007 0.000 1.007 149 E CA 1.487 57.891 56.400 0.007 0.000 0.809 149 E CB -0.144 29.561 29.700 0.009 0.000 0.749 149 E HN 0.272 nan 8.360 nan 0.000 0.450 150 R N 0.346 120.851 120.500 0.009 0.000 2.094 150 R HA -0.169 4.171 4.340 0.000 0.000 0.239 150 R C 2.491 178.795 176.300 0.007 0.000 1.137 150 R CA 1.340 57.444 56.100 0.008 0.000 0.943 150 R CB -0.894 29.413 30.300 0.010 0.000 0.850 150 R HN 0.280 nan 8.270 nan 0.000 0.433 151 L N 0.158 121.385 121.223 0.007 0.000 2.083 151 L HA -0.155 4.185 4.340 0.000 0.000 0.209 151 L C 2.154 179.026 176.870 0.002 0.000 1.083 151 L CA 1.535 56.378 54.840 0.005 0.000 0.752 151 L CB -0.140 41.922 42.059 0.005 0.000 0.899 151 L HN 0.138 nan 8.230 nan 0.000 0.433 152 R N -1.105 119.396 120.500 0.002 0.000 2.334 152 R HA 0.015 4.355 4.340 0.000 0.000 0.216 152 R C 1.773 178.073 176.300 0.001 0.000 0.905 152 R CA -0.102 55.998 56.100 -0.000 0.000 1.064 152 R CB 0.162 30.461 30.300 -0.002 0.000 1.046 152 R HN 0.212 nan 8.270 nan 0.000 0.508 153 K N 1.320 121.721 120.400 0.002 0.000 2.025 153 K HA -0.055 4.265 4.320 0.000 0.000 0.207 153 K C 0.937 177.538 176.600 0.002 0.000 1.049 153 K CA 1.117 57.405 56.287 0.002 0.000 0.933 153 K CB -0.276 32.226 32.500 0.003 0.000 0.714 153 K HN 0.248 nan 8.250 nan 0.000 0.438 154 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