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 3d5c_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 DATA SEQUENCE E 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 0.000 176.091 176.300 -0.348 0.000 2.045 5 D CA 0.000 53.815 54.000 -0.309 0.000 0.868 5 D CB 0.000 40.658 40.800 -0.237 0.000 0.688 6 F N 1.033 120.983 119.950 0.001 0.000 2.362 6 F HA 0.462 4.989 4.527 -0.000 0.000 0.311 6 F C 1.350 177.150 175.800 -0.001 0.000 1.161 6 F CA -1.020 56.979 58.000 -0.002 0.000 1.085 6 F CB 0.535 39.532 39.000 -0.005 0.000 1.311 6 F HN -0.190 nan 8.300 nan 0.000 0.524 7 E N 1.460 121.784 120.200 0.207 0.000 2.366 7 E HA 0.018 4.368 4.350 -0.000 0.000 0.266 7 E C -0.764 175.892 176.600 0.093 0.000 1.015 7 E CA -0.035 56.430 56.400 0.107 0.000 0.906 7 E CB 0.424 30.170 29.700 0.077 0.000 0.979 7 E HN 0.460 nan 8.360 nan 0.000 0.443 8 E N 4.729 124.969 120.200 0.067 0.000 2.195 8 E HA 0.395 4.745 4.350 -0.000 0.000 0.271 8 E C -1.296 175.326 176.600 0.036 0.000 0.923 8 E CA -0.757 55.676 56.400 0.055 0.000 0.790 8 E CB 1.216 30.950 29.700 0.058 0.000 1.155 8 E HN 0.544 nan 8.360 nan 0.000 0.402 9 K N 4.367 124.785 120.400 0.030 0.000 2.569 9 K HA 0.196 4.516 4.320 -0.000 0.000 0.259 9 K C -0.464 176.150 176.600 0.023 0.000 0.932 9 K CA -0.736 55.565 56.287 0.023 0.000 0.833 9 K CB 1.078 33.588 32.500 0.016 0.000 1.340 9 K HN 0.533 nan 8.250 nan 0.000 0.429 10 M N 3.804 123.420 119.600 0.027 0.000 2.371 10 M HA 0.332 4.812 4.480 -0.000 0.000 0.301 10 M C -0.218 176.099 176.300 0.028 0.000 1.173 10 M CA -0.230 55.091 55.300 0.035 0.000 1.020 10 M CB 0.150 32.777 32.600 0.045 0.000 1.490 10 M HN 0.644 nan 8.290 nan 0.000 0.485 11 I N 0.681 121.272 120.570 0.035 0.000 3.098 11 I HA 0.291 4.461 4.170 -0.000 0.000 0.241 11 I C 0.625 176.761 176.117 0.032 0.000 1.081 11 I CA 0.725 62.038 61.300 0.022 0.000 1.487 11 I CB -0.505 37.498 38.000 0.006 0.000 1.366 11 I HN 0.724 nan 8.210 nan 0.000 0.463 12 L N 0.001 121.255 121.223 0.052 0.000 2.469 12 L HA 0.636 4.976 4.340 -0.000 0.000 0.256 12 L C -1.547 175.389 176.870 0.110 0.000 1.006 12 L CA -0.954 53.924 54.840 0.063 0.000 0.832 12 L CB 1.760 43.846 42.059 0.045 0.000 1.421 12 L HN 0.014 nan 8.230 nan 0.000 0.410 13 I N 2.331 122.966 120.570 0.109 0.000 2.542 13 I HA 0.481 4.651 4.170 -0.000 0.000 0.278 13 I C 0.369 176.586 176.117 0.167 0.000 1.069 13 I CA -0.277 61.111 61.300 0.147 0.000 1.100 13 I CB 1.247 39.304 38.000 0.096 0.000 1.204 13 I HN 0.785 nan 8.210 nan 0.000 0.470 14 R N 4.349 124.972 120.500 0.204 0.000 2.541 14 R HA 0.689 5.029 4.340 -0.000 0.000 0.263 14 R C -0.098 176.352 176.300 0.250 0.000 1.112 14 R CA -0.898 55.316 56.100 0.190 0.000 1.170 14 R CB 1.191 31.588 30.300 0.161 0.000 1.167 14 R HN 0.494 nan 8.270 nan 0.000 0.582 15 R N 1.193 121.807 120.500 0.189 0.000 2.487 15 R HA 0.127 4.467 4.340 -0.000 0.000 0.288 15 R C -1.180 175.188 176.300 0.113 0.000 1.394 15 R CA -0.262 55.911 56.100 0.121 0.000 1.155 15 R CB 1.411 31.780 30.300 0.114 0.000 1.156 15 R HN 0.844 nan 8.270 nan 0.000 0.553 16 T N 1.368 115.964 114.554 0.069 0.000 2.909 16 T HA 0.696 5.046 4.350 -0.000 0.000 0.289 16 T C -0.103 174.609 174.700 0.021 0.000 1.005 16 T CA -0.106 62.031 62.100 0.062 0.000 1.084 16 T CB 1.318 70.212 68.868 0.044 0.000 0.975 16 T HN 0.613 nan 8.240 nan 0.000 0.509 17 A N 3.738 126.504 122.820 -0.090 0.000 2.414 17 A HA 0.926 5.246 4.320 -0.000 0.000 0.278 17 A C -0.748 176.676 177.584 -0.266 0.000 1.228 17 A CA -1.090 50.718 52.037 -0.381 0.000 0.857 17 A CB 1.277 19.814 19.000 -0.772 0.000 1.389 17 A HN 0.883 nan 8.150 nan 0.000 0.452 18 R N 0.122 120.429 120.500 -0.322 0.000 2.514 18 R HA 0.411 4.751 4.340 -0.000 0.000 0.296 18 R C -1.152 175.036 176.300 -0.186 0.000 1.012 18 R CA -0.784 55.201 56.100 -0.193 0.000 0.897 18 R CB 1.592 31.806 30.300 -0.144 0.000 1.184 18 R HN 0.596 nan 8.270 nan 0.000 0.440 19 M N 2.683 122.205 119.600 -0.131 0.000 2.239 19 M HA 0.145 4.625 4.480 -0.000 0.000 0.348 19 M C -0.038 176.212 176.300 -0.082 0.000 1.239 19 M CA 0.967 56.204 55.300 -0.104 0.000 1.114 19 M CB 0.778 33.334 32.600 -0.074 0.000 1.641 19 M HN 0.585 nan 8.290 nan 0.000 0.453 20 Q N 1.944 121.700 119.800 -0.072 0.000 2.574 20 Q HA 0.366 4.706 4.340 -0.000 0.000 0.265 20 Q C -1.678 174.297 176.000 -0.042 0.000 0.975 20 Q CA -0.470 55.301 55.803 -0.053 0.000 0.923 20 Q CB 1.564 30.268 28.738 -0.056 0.000 1.518 20 Q HN 0.828 nan 8.270 nan 0.000 0.401 21 A N 1.637 124.439 122.820 -0.030 0.000 2.572 21 A HA 0.365 4.684 4.320 -0.000 0.000 0.256 21 A C 1.210 178.782 177.584 -0.020 0.000 1.041 21 A CA 2.008 54.032 52.037 -0.022 0.000 0.790 21 A CB -1.009 17.981 19.000 -0.017 0.000 0.947 21 A HN 1.642 nan 8.150 nan 0.000 0.518 22 G N 1.850 110.639 108.800 -0.018 0.000 3.700 22 G HA2 0.218 4.178 3.960 -0.000 0.000 0.211 22 G HA3 0.218 4.178 3.960 -0.000 0.000 0.211 22 G C 0.928 175.819 174.900 -0.015 0.000 1.777 22 G CA 0.497 45.590 45.100 -0.013 0.000 1.460 22 G HN 2.203 nan 8.290 nan 0.000 0.615 23 G N -0.293 108.492 108.800 -0.025 0.000 3.247 23 G HA2 0.736 4.696 3.960 -0.000 0.000 0.226 23 G HA3 0.736 4.696 3.960 -0.000 0.000 0.226 23 G C -0.613 174.241 174.900 -0.077 0.000 1.220 23 G CA 0.208 45.289 45.100 -0.032 0.000 0.875 23 G HN 1.327 nan 8.290 nan 0.000 0.606 24 R N 0.371 120.799 120.500 -0.119 0.000 2.721 24 R HA 0.527 4.867 4.340 -0.000 0.000 0.272 24 R C -0.734 175.295 176.300 -0.453 0.000 1.721 24 R CA -0.824 55.115 56.100 -0.268 0.000 1.325 24 R CB 1.095 31.213 30.300 -0.302 0.000 1.271 24 R HN 0.232 nan 8.270 nan 0.000 0.556 25 R N 1.336 121.660 120.500 -0.293 0.000 2.827 25 R HA 0.336 4.676 4.340 -0.000 0.000 0.269 25 R C -0.507 175.518 176.300 -0.458 0.000 1.048 25 R CA 0.491 56.465 56.100 -0.211 0.000 1.173 25 R CB 0.176 30.433 30.300 -0.073 0.000 1.070 25 R HN 0.372 nan 8.270 nan 0.000 0.498 26 F N -0.721 119.145 119.950 -0.141 0.000 2.639 26 F HA 0.618 5.145 4.527 -0.000 0.000 0.339 26 F C 0.181 175.796 175.800 -0.309 0.000 1.071 26 F CA -0.845 56.990 58.000 -0.275 0.000 0.994 26 F CB 1.626 40.348 39.000 -0.462 0.000 1.341 26 F HN 0.041 nan 8.300 nan 0.000 0.498 27 R N 1.031 121.411 120.500 -0.200 0.000 2.585 27 R HA 0.329 4.669 4.340 -0.000 0.000 0.288 27 R C -1.902 174.285 176.300 -0.189 0.000 1.194 27 R CA -0.499 55.504 56.100 -0.163 0.000 1.006 27 R CB 1.286 31.558 30.300 -0.045 0.000 1.229 27 R HN 0.393 nan 8.270 nan 0.000 0.412 28 F N 0.630 120.632 119.950 0.087 0.000 2.382 28 F HA 0.556 5.083 4.527 -0.000 0.000 0.331 28 F C 1.415 177.238 175.800 0.038 0.000 1.121 28 F CA -0.163 57.879 58.000 0.071 0.000 1.183 28 F CB 1.177 40.204 39.000 0.044 0.000 1.207 28 F HN 0.450 nan 8.300 nan 0.000 0.555 29 G N 0.244 109.200 108.800 0.260 0.000 2.687 29 G HA2 0.677 4.637 3.960 -0.000 0.000 0.301 29 G HA3 0.677 4.637 3.960 -0.000 0.000 0.301 29 G C -1.936 173.140 174.900 0.293 0.000 1.416 29 G CA -0.856 44.327 45.100 0.139 0.000 1.005 29 G HN 0.879 nan 8.290 nan 0.000 0.509 30 A N 2.455 125.375 122.820 0.167 0.000 2.356 30 A HA 0.754 5.074 4.320 -0.000 0.000 0.310 30 A C -0.809 177.018 177.584 0.404 0.000 1.075 30 A CA -0.585 51.611 52.037 0.265 0.000 0.746 30 A CB 1.523 20.599 19.000 0.127 0.000 1.221 30 A HN 0.841 nan 8.150 nan 0.000 0.443 31 L N 3.488 124.953 121.223 0.403 0.000 2.276 31 L HA 0.687 5.027 4.340 -0.000 0.000 0.286 31 L C -1.143 175.814 176.870 0.144 0.000 1.061 31 L CA -0.449 54.580 54.840 0.315 0.000 0.807 31 L CB 1.225 43.337 42.059 0.088 0.000 1.177 31 L HN 0.500 nan 8.230 nan 0.000 0.429 32 V N 4.983 124.964 119.914 0.112 0.000 2.925 32 V HA 0.575 4.695 4.120 -0.000 0.000 0.311 32 V C -0.587 175.523 176.094 0.026 0.000 1.104 32 V CA -0.627 61.711 62.300 0.063 0.000 0.954 32 V CB 2.374 34.241 31.823 0.073 0.000 1.022 32 V HN 0.470 nan 8.190 nan 0.000 0.427 33 V N 3.470 123.390 119.914 0.010 0.000 2.876 33 V HA 0.750 4.870 4.120 -0.000 0.000 0.312 33 V C -0.578 175.513 176.094 -0.005 0.000 1.085 33 V CA -0.619 61.672 62.300 -0.016 0.000 0.945 33 V CB 2.191 33.992 31.823 -0.035 0.000 1.017 33 V HN 0.639 nan 8.190 nan 0.000 0.428 34 V N 0.944 120.845 119.914 -0.022 0.000 3.074 34 V HA 1.077 5.197 4.120 -0.000 0.000 0.314 34 V C 0.291 176.348 176.094 -0.062 0.000 1.117 34 V CA -0.206 62.094 62.300 0.001 0.000 1.014 34 V CB 1.955 33.804 31.823 0.045 0.000 1.057 34 V HN 1.288 nan 8.190 nan 0.000 0.438 35 G N 0.706 109.498 108.800 -0.013 0.000 2.402 35 G HA2 0.378 4.338 3.960 -0.000 0.000 0.301 35 G HA3 0.378 4.338 3.960 -0.000 0.000 0.301 35 G C -0.657 174.300 174.900 0.094 0.000 1.615 35 G CA 0.072 45.121 45.100 -0.085 0.000 0.889 35 G HN 0.748 nan 8.290 nan 0.000 0.647 36 D N 0.359 120.845 120.400 0.143 0.000 2.328 36 D HA 0.018 4.657 4.640 -0.000 0.000 0.226 36 D C 0.954 177.320 176.300 0.109 0.000 1.066 36 D CA -0.388 53.767 54.000 0.258 0.000 0.861 36 D CB 0.012 41.071 40.800 0.432 0.000 0.912 36 D HN 0.659 nan 8.370 nan 0.000 0.521 37 R N -0.315 120.215 120.500 0.049 0.000 3.423 37 R HA -0.199 4.141 4.340 -0.000 0.000 0.271 37 R C -0.433 175.878 176.300 0.019 0.000 1.093 37 R CA 0.781 56.895 56.100 0.023 0.000 0.730 37 R CB -2.369 27.948 30.300 0.028 0.000 1.190 37 R HN 0.501 nan 8.270 nan 0.000 0.437 38 Q N -1.249 118.558 119.800 0.011 0.000 4.095 38 Q HA 0.240 4.580 4.340 -0.000 0.000 0.145 38 Q C 0.495 176.491 176.000 -0.007 0.000 0.849 38 Q CA 0.600 56.408 55.803 0.009 0.000 0.832 38 Q CB 0.389 29.144 28.738 0.028 0.000 1.511 38 Q HN 0.429 nan 8.270 nan 0.000 0.477 39 G N 2.002 110.784 108.800 -0.031 0.000 2.458 39 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.237 39 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.237 39 G C -0.022 174.825 174.900 -0.089 0.000 1.113 39 G CA 0.167 45.241 45.100 -0.044 0.000 0.655 39 G HN 0.403 nan 8.290 nan 0.000 0.513 40 R N 0.861 121.286 120.500 -0.125 0.000 2.210 40 R HA 0.567 4.907 4.340 -0.000 0.000 0.338 40 R C 0.049 176.130 176.300 -0.365 0.000 1.062 40 R CA 0.440 56.370 56.100 -0.284 0.000 0.902 40 R CB 0.868 30.926 30.300 -0.403 0.000 1.050 40 R HN 1.060 nan 8.270 nan 0.000 0.461 41 V N -0.963 118.767 119.914 -0.307 0.000 2.932 41 V HA 0.912 5.031 4.120 -0.000 0.000 0.307 41 V C -0.084 175.880 176.094 -0.218 0.000 1.147 41 V CA -1.137 61.011 62.300 -0.253 0.000 0.951 41 V CB 2.297 34.028 31.823 -0.153 0.000 1.031 41 V HN 0.705 nan 8.190 nan 0.000 0.426 42 G N 2.177 110.864 108.800 -0.188 0.000 2.638 42 G HA2 0.711 4.671 3.960 -0.000 0.000 0.302 42 G HA3 0.711 4.671 3.960 -0.000 0.000 0.302 42 G C -1.860 172.976 174.900 -0.107 0.000 1.365 42 G CA -0.843 44.172 45.100 -0.142 0.000 0.987 42 G HN 1.203 nan 8.290 nan 0.000 0.495 43 L N 1.735 122.890 121.223 -0.112 0.000 2.346 43 L HA 0.922 5.262 4.340 -0.000 0.000 0.276 43 L C 0.110 176.921 176.870 -0.100 0.000 1.006 43 L CA -0.556 54.217 54.840 -0.113 0.000 0.817 43 L CB 1.976 43.934 42.059 -0.169 0.000 1.272 43 L HN 0.734 nan 8.230 nan 0.000 0.421 44 G N 3.152 111.927 108.800 -0.042 0.000 2.682 44 G HA2 0.489 4.449 3.960 -0.000 0.000 0.300 44 G HA3 0.489 4.449 3.960 -0.000 0.000 0.300 44 G C -2.181 172.768 174.900 0.082 0.000 1.391 44 G CA -0.383 44.723 45.100 0.010 0.000 0.990 44 G HN 0.419 nan 8.290 nan 0.000 0.501 45 F N 2.782 122.644 119.950 -0.145 0.000 2.382 45 F HA 0.687 5.214 4.527 -0.000 0.000 0.361 45 F C 0.336 176.041 175.800 -0.157 0.000 1.109 45 F CA -1.451 56.480 58.000 -0.116 0.000 1.031 45 F CB 1.461 40.394 39.000 -0.111 0.000 1.234 45 F HN 0.570 nan 8.300 nan 0.000 0.445 46 G N 4.958 113.517 108.800 -0.401 0.000 2.322 46 G HA2 0.512 4.472 3.960 -0.000 0.000 0.309 46 G HA3 0.512 4.472 3.960 -0.000 0.000 0.309 46 G C -1.191 173.414 174.900 -0.492 0.000 1.121 46 G CA -0.683 44.217 45.100 -0.334 0.000 0.886 46 G HN 0.480 nan 8.290 nan 0.000 0.447 47 K N 0.570 120.721 120.400 -0.415 0.000 2.182 47 K HA 0.800 5.120 4.320 -0.000 0.000 0.262 47 K C -0.116 176.452 176.600 -0.052 0.000 0.957 47 K CA -0.200 55.923 56.287 -0.273 0.000 0.842 47 K CB 2.226 34.562 32.500 -0.273 0.000 1.099 47 K HN 0.770 nan 8.250 nan 0.000 0.438 48 A N 2.879 125.713 122.820 0.024 0.000 2.605 48 A HA 0.514 4.834 4.320 -0.000 0.000 0.294 48 A C -2.647 175.030 177.584 0.155 0.000 1.062 48 A CA -1.355 50.731 52.037 0.082 0.000 0.682 48 A CB 1.135 20.186 19.000 0.084 0.000 1.278 48 A HN 0.472 nan 8.150 nan 0.000 0.410 49 P HA 0.267 nan 4.420 nan 0.000 0.271 49 P C -0.571 176.930 177.300 0.334 0.000 1.535 49 P CA 1.021 64.235 63.100 0.191 0.000 0.820 49 P CB 0.033 31.803 31.700 0.116 0.000 1.606 50 E N -2.002 118.439 120.200 0.402 0.000 2.537 50 E HA 0.109 4.459 4.350 -0.000 0.000 0.301 50 E C 0.529 177.114 176.600 -0.026 0.000 0.990 50 E CA -0.403 56.127 56.400 0.216 0.000 0.828 50 E CB 0.376 30.127 29.700 0.086 0.000 1.243 50 E HN -0.338 nan 8.360 nan 0.000 0.414 51 V N 5.184 124.792 119.914 -0.509 0.000 2.219 51 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 51 V C -1.206 174.793 176.094 -0.158 0.000 1.053 51 V CA 2.503 64.547 62.300 -0.428 0.000 1.009 51 V CB -1.220 30.244 31.823 -0.599 0.000 0.636 51 V HN 0.674 nan 8.190 nan 0.000 0.445 52 P HA -0.129 nan 4.420 nan 0.000 0.214 52 P C 1.977 179.262 177.300 -0.026 0.000 1.163 52 P CA 1.472 64.532 63.100 -0.067 0.000 0.883 52 P CB -0.126 31.537 31.700 -0.063 0.000 0.788 53 L N -0.949 120.265 121.223 -0.014 0.000 2.043 53 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 53 L C 2.516 179.407 176.870 0.035 0.000 1.075 53 L CA 1.786 56.635 54.840 0.015 0.000 0.752 53 L CB -1.404 40.673 42.059 0.029 0.000 0.891 53 L HN -0.032 nan 8.230 nan 0.000 0.432 54 A N -0.001 122.843 122.820 0.040 0.000 1.908 54 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 54 A C 2.336 179.947 177.584 0.045 0.000 1.181 54 A CA 2.003 54.069 52.037 0.048 0.000 0.627 54 A CB -0.883 18.156 19.000 0.065 0.000 0.818 54 A HN 0.219 nan 8.150 nan 0.000 0.445 55 V N -0.028 119.906 119.914 0.033 0.000 2.332 55 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 55 V C 2.737 178.863 176.094 0.053 0.000 1.055 55 V CA 2.142 64.467 62.300 0.041 0.000 1.038 55 V CB -0.843 30.992 31.823 0.021 0.000 0.651 55 V HN 0.621 nan 8.190 nan 0.000 0.450 56 Q N 0.476 120.301 119.800 0.042 0.000 2.061 56 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 56 Q C 2.363 178.404 176.000 0.068 0.000 0.984 56 Q CA 1.842 57.671 55.803 0.042 0.000 0.846 56 Q CB -0.151 28.599 28.738 0.022 0.000 0.902 56 Q HN 0.634 nan 8.270 nan 0.000 0.421 57 K N -0.200 120.254 120.400 0.091 0.000 2.026 57 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 57 K C 2.094 178.859 176.600 0.274 0.000 1.048 57 K CA 1.114 57.494 56.287 0.154 0.000 0.929 57 K CB -0.225 32.413 32.500 0.229 0.000 0.713 57 K HN 0.182 nan 8.250 nan 0.000 0.439 58 A N 1.519 124.470 122.820 0.219 0.000 1.986 58 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 58 A C 2.347 180.030 177.584 0.166 0.000 1.171 58 A CA 2.088 54.246 52.037 0.200 0.000 0.640 58 A CB -1.286 17.780 19.000 0.110 0.000 0.811 58 A HN 0.457 nan 8.150 nan 0.000 0.451 59 G N -1.221 107.653 108.800 0.123 0.000 2.587 59 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 59 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 59 G C 1.548 176.512 174.900 0.106 0.000 1.240 59 G CA 1.377 46.538 45.100 0.100 0.000 0.794 59 G HN 0.608 nan 8.290 nan 0.000 0.580 60 Y N 0.571 120.848 120.300 -0.039 0.000 2.165 60 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 60 Y C 2.654 178.503 175.900 -0.084 0.000 1.155 60 Y CA 1.467 59.506 58.100 -0.102 0.000 1.164 60 Y CB -0.499 37.833 38.460 -0.214 0.000 0.978 60 Y HN 0.276 nan 8.280 nan 0.000 0.513 61 Y N -0.288 119.937 120.300 -0.126 0.000 2.207 61 Y HA -0.198 4.352 4.550 -0.000 0.000 0.287 61 Y C 2.676 178.466 175.900 -0.183 0.000 1.156 61 Y CA 1.410 59.388 58.100 -0.204 0.000 1.182 61 Y CB -1.114 37.306 38.460 -0.068 0.000 0.979 61 Y HN 0.246 nan 8.280 nan 0.000 0.521 62 A N 0.229 123.079 122.820 0.051 0.000 1.854 62 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 62 A C 2.208 179.771 177.584 -0.036 0.000 1.192 62 A CA 1.290 53.330 52.037 0.006 0.000 0.611 62 A CB -0.522 18.497 19.000 0.031 0.000 0.832 62 A HN 0.393 nan 8.150 nan 0.000 0.442 63 R N -0.638 119.849 120.500 -0.021 0.000 2.241 63 R HA -0.125 4.215 4.340 -0.000 0.000 0.224 63 R C 2.209 178.472 176.300 -0.062 0.000 1.101 63 R CA 1.276 57.384 56.100 0.014 0.000 0.995 63 R CB -0.270 30.078 30.300 0.079 0.000 0.870 63 R HN 0.521 nan 8.270 nan 0.000 0.463 64 R N 1.836 122.212 120.500 -0.206 0.000 2.089 64 R HA -0.069 4.271 4.340 -0.000 0.000 0.222 64 R C 0.719 176.950 176.300 -0.116 0.000 1.151 64 R CA 1.363 57.317 56.100 -0.243 0.000 0.908 64 R CB -0.936 29.110 30.300 -0.424 0.000 0.813 64 R HN 0.029 nan 8.270 nan 0.000 0.440 65 N N 0.111 118.753 118.700 -0.098 0.000 2.307 65 N HA 0.095 4.835 4.740 -0.000 0.000 0.230 65 N C -0.350 175.106 175.510 -0.091 0.000 1.297 65 N CA 0.701 53.706 53.050 -0.076 0.000 0.884 65 N CB 0.361 38.805 38.487 -0.072 0.000 1.115 65 N HN 0.426 nan 8.380 nan 0.000 0.436 66 M N 0.894 120.438 119.600 -0.094 0.000 3.043 66 M HA 0.291 4.771 4.480 -0.000 0.000 0.264 66 M C -2.201 174.036 176.300 -0.105 0.000 0.969 66 M CA -0.644 54.580 55.300 -0.127 0.000 0.785 66 M CB 0.312 32.821 32.600 -0.152 0.000 1.634 66 M HN 0.348 nan 8.290 nan 0.000 0.560 67 V N 2.700 122.542 119.914 -0.120 0.000 2.924 67 V HA 0.471 4.591 4.120 -0.000 0.000 0.300 67 V C -1.171 174.869 176.094 -0.090 0.000 1.227 67 V CA -0.408 61.839 62.300 -0.088 0.000 0.954 67 V CB 2.292 34.070 31.823 -0.076 0.000 1.055 67 V HN 0.930 nan 8.190 nan 0.000 0.429 68 E N 5.046 125.210 120.200 -0.061 0.000 2.373 68 E HA 0.524 4.874 4.350 -0.000 0.000 0.267 68 E C -1.213 175.361 176.600 -0.043 0.000 1.032 68 E CA -0.501 55.870 56.400 -0.050 0.000 0.889 68 E CB 1.721 31.405 29.700 -0.026 0.000 0.984 68 E HN 0.433 nan 8.360 nan 0.000 0.425 69 V N 4.532 124.421 119.914 -0.041 0.000 2.385 69 V HA 0.226 4.346 4.120 -0.000 0.000 0.277 69 V C -2.205 173.877 176.094 -0.020 0.000 1.012 69 V CA -1.756 60.522 62.300 -0.036 0.000 0.832 69 V CB 1.316 33.108 31.823 -0.051 0.000 1.028 69 V HN 0.740 nan 8.190 nan 0.000 0.436 70 P HA 0.064 nan 4.420 nan 0.000 0.250 70 P C 0.236 177.539 177.300 0.006 0.000 1.198 70 P CA 0.446 63.552 63.100 0.010 0.000 1.118 70 P CB 0.412 32.132 31.700 0.034 0.000 1.208 71 L N 2.244 123.468 121.223 0.001 0.000 2.475 71 L HA 0.193 4.532 4.340 -0.000 0.000 0.212 71 L C 1.000 177.874 176.870 0.007 0.000 1.204 71 L CA 0.142 54.981 54.840 -0.001 0.000 0.843 71 L CB -0.163 41.895 42.059 -0.002 0.000 1.360 71 L HN 0.242 nan 8.230 nan 0.000 0.527 72 Q N 0.545 120.348 119.800 0.005 0.000 4.231 72 Q HA 0.119 4.459 4.340 -0.000 0.000 0.149 72 Q C -0.409 175.595 176.000 0.006 0.000 0.852 72 Q CA 0.012 55.820 55.803 0.009 0.000 0.789 72 Q CB -0.192 28.553 28.738 0.013 0.000 1.531 72 Q HN 0.595 nan 8.270 nan 0.000 0.456 73 N N 1.317 120.020 118.700 0.005 0.000 2.725 73 N HA -0.292 4.448 4.740 -0.000 0.000 0.249 73 N C 0.583 176.094 175.510 0.002 0.000 1.103 73 N CA 1.045 54.097 53.050 0.004 0.000 0.707 73 N CB -0.802 37.688 38.487 0.005 0.000 1.043 73 N HN 1.100 nan 8.380 nan 0.000 0.553 74 G N -2.050 106.751 108.800 0.000 0.000 2.201 74 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.212 74 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.212 74 G C 0.072 174.968 174.900 -0.007 0.000 0.994 74 G CA 0.624 45.722 45.100 -0.003 0.000 0.644 74 G HN 0.622 nan 8.290 nan 0.000 0.508 75 T N -0.139 114.412 114.554 -0.006 0.000 2.938 75 T HA 0.723 5.073 4.350 -0.000 0.000 0.285 75 T C 0.365 175.056 174.700 -0.015 0.000 1.028 75 T CA -0.404 61.690 62.100 -0.010 0.000 1.005 75 T CB 1.413 70.277 68.868 -0.006 0.000 1.157 75 T HN 0.461 nan 8.240 nan 0.000 0.550 76 I N 3.128 123.682 120.570 -0.027 0.000 2.612 76 I HA 0.329 4.499 4.170 -0.000 0.000 0.295 76 I C -1.074 175.029 176.117 -0.024 0.000 1.011 76 I CA -2.596 58.676 61.300 -0.047 0.000 1.326 76 I CB 2.231 40.178 38.000 -0.088 0.000 1.427 76 I HN 0.588 nan 8.210 nan 0.000 0.537 77 P HA -0.119 nan 4.420 nan 0.000 0.214 77 P C -0.341 177.055 177.300 0.160 0.000 1.162 77 P CA 1.680 64.846 63.100 0.110 0.000 0.879 77 P CB 0.106 31.957 31.700 0.252 0.000 0.786 78 H N -2.057 117.011 119.070 -0.004 0.000 2.931 78 H HA 0.548 5.104 4.556 -0.000 0.000 0.302 78 H C -0.866 174.461 175.328 -0.002 0.000 1.368 78 H CA -0.942 55.105 56.048 -0.002 0.000 1.165 78 H CB 0.447 30.208 29.762 -0.002 0.000 1.871 78 H HN -0.123 nan 8.280 nan 0.000 0.553 79 E N 1.401 121.640 120.200 0.065 0.000 2.222 79 E HA 0.619 4.968 4.350 -0.000 0.000 0.272 79 E C 0.023 176.648 176.600 0.041 0.000 0.982 79 E CA -0.946 55.453 56.400 -0.001 0.000 0.842 79 E CB 1.860 31.573 29.700 0.023 0.000 1.144 79 E HN 0.680 nan 8.360 nan 0.000 0.397 80 I N -2.818 117.751 120.570 -0.001 0.000 2.692 80 I HA 0.451 4.621 4.170 -0.000 0.000 0.293 80 I C -0.967 175.160 176.117 0.016 0.000 1.200 80 I CA -1.036 60.280 61.300 0.026 0.000 1.036 80 I CB 2.420 40.425 38.000 0.009 0.000 1.258 80 I HN 0.375 nan 8.210 nan 0.000 0.421 81 E N 4.631 124.848 120.200 0.028 0.000 2.026 81 E HA 0.339 4.689 4.350 -0.000 0.000 0.253 81 E C -0.981 175.638 176.600 0.031 0.000 1.056 81 E CA -0.496 55.919 56.400 0.025 0.000 0.927 81 E CB 1.646 31.361 29.700 0.024 0.000 1.172 81 E HN 0.411 nan 8.360 nan 0.000 0.445 82 V N 3.679 123.612 119.914 0.032 0.000 2.353 82 V HA 0.076 4.196 4.120 -0.000 0.000 0.264 82 V C 0.265 176.400 176.094 0.068 0.000 1.049 82 V CA -0.334 61.993 62.300 0.046 0.000 0.896 82 V CB 0.608 32.452 31.823 0.035 0.000 1.025 82 V HN 0.512 nan 8.190 nan 0.000 0.475 83 E N 4.187 124.432 120.200 0.074 0.000 2.130 83 E HA 0.221 4.571 4.350 -0.000 0.000 0.284 83 E C -0.773 175.916 176.600 0.147 0.000 1.018 83 E CA -0.498 55.952 56.400 0.083 0.000 0.817 83 E CB 1.338 31.062 29.700 0.040 0.000 1.078 83 E HN 0.567 nan 8.360 nan 0.000 0.396 84 F N 3.976 123.922 119.950 -0.006 0.000 2.508 84 F HA 0.294 4.821 4.527 -0.000 0.000 0.329 84 F C 1.030 176.810 175.800 -0.033 0.000 1.198 84 F CA -0.308 57.683 58.000 -0.014 0.000 1.268 84 F CB -0.433 38.567 39.000 -0.000 0.000 1.584 84 F HN 0.717 nan 8.300 nan 0.000 0.570 85 G N 2.706 111.371 108.800 -0.226 0.000 4.011 85 G HA2 -0.488 3.472 3.960 -0.000 0.000 0.348 85 G HA3 -0.488 3.472 3.960 -0.000 0.000 0.348 85 G C 1.441 176.197 174.900 -0.240 0.000 1.310 85 G CA 0.982 45.903 45.100 -0.298 0.000 1.056 85 G HN 1.061 nan 8.290 nan 0.000 0.728 86 A N 0.045 122.665 122.820 -0.333 0.000 1.832 86 A HA 0.433 4.753 4.320 -0.000 0.000 0.214 86 A C 1.971 179.499 177.584 -0.093 0.000 1.200 86 A CA 2.434 54.356 52.037 -0.191 0.000 0.610 86 A CB -0.781 18.099 19.000 -0.201 0.000 0.842 86 A HN 1.313 nan 8.150 nan 0.000 0.444 87 S N -0.861 114.812 115.700 -0.046 0.000 2.645 87 S HA 0.497 4.967 4.470 -0.000 0.000 0.266 87 S C -0.049 174.583 174.600 0.053 0.000 1.258 87 S CA -0.463 57.757 58.200 0.033 0.000 0.990 87 S CB 0.982 64.240 63.200 0.097 0.000 0.967 87 S HN 0.474 nan 8.310 nan 0.000 0.556 88 K N 1.430 121.859 120.400 0.048 0.000 2.652 88 K HA 0.537 4.857 4.320 -0.000 0.000 0.249 88 K C -1.815 174.808 176.600 0.038 0.000 0.986 88 K CA -0.289 56.025 56.287 0.044 0.000 0.867 88 K CB 0.917 33.431 32.500 0.023 0.000 1.201 88 K HN 0.662 nan 8.250 nan 0.000 0.450 89 I N 4.192 124.787 120.570 0.042 0.000 2.569 89 I HA 0.518 4.688 4.170 -0.000 0.000 0.296 89 I C -1.467 174.659 176.117 0.016 0.000 1.028 89 I CA -1.018 60.297 61.300 0.025 0.000 1.082 89 I CB 2.023 40.037 38.000 0.023 0.000 1.264 89 I HN 0.375 nan 8.210 nan 0.000 0.429 90 V N 7.272 127.190 119.914 0.006 0.000 2.638 90 V HA 0.472 4.592 4.120 -0.000 0.000 0.306 90 V C -0.640 175.448 176.094 -0.011 0.000 1.052 90 V CA -0.559 61.741 62.300 -0.000 0.000 0.885 90 V CB 1.761 33.586 31.823 0.005 0.000 0.999 90 V HN 0.466 nan 8.190 nan 0.000 0.424 91 L N 3.701 124.909 121.223 -0.025 0.000 2.334 91 L HA 0.755 5.095 4.340 -0.000 0.000 0.270 91 L C -0.277 176.572 176.870 -0.035 0.000 1.018 91 L CA -0.340 54.479 54.840 -0.036 0.000 0.811 91 L CB 1.613 43.637 42.059 -0.059 0.000 1.271 91 L HN 0.669 nan 8.230 nan 0.000 0.443 92 K N 2.052 122.434 120.400 -0.031 0.000 2.565 92 K HA 0.469 4.788 4.320 -0.000 0.000 0.251 92 K C -2.823 173.765 176.600 -0.020 0.000 0.956 92 K CA -1.504 54.771 56.287 -0.021 0.000 0.809 92 K CB 2.256 34.752 32.500 -0.006 0.000 1.267 92 K HN 0.231 nan 8.250 nan 0.000 0.438 93 P HA 0.048 nan 4.420 nan 0.000 0.263 93 P C -1.144 176.155 177.300 -0.002 0.000 1.195 93 P CA 0.001 63.096 63.100 -0.009 0.000 0.762 93 P CB 1.256 32.959 31.700 0.005 0.000 0.799 94 A N 3.425 126.242 122.820 -0.004 0.000 2.346 94 A HA 0.744 5.064 4.320 -0.000 0.000 0.313 94 A C -0.281 177.303 177.584 0.000 0.000 1.140 94 A CA -0.790 51.246 52.037 -0.002 0.000 0.826 94 A CB 1.231 20.229 19.000 -0.004 0.000 1.332 94 A HN 0.534 nan 8.150 nan 0.000 0.457 95 A N 1.304 124.125 122.820 0.001 0.000 2.401 95 A HA 0.621 4.941 4.320 -0.000 0.000 0.259 95 A C -2.451 175.133 177.584 0.001 0.000 1.103 95 A CA -1.348 50.690 52.037 0.002 0.000 0.789 95 A CB -0.674 18.328 19.000 0.003 0.000 1.035 95 A HN 0.526 nan 8.150 nan 0.000 0.491 96 P HA 0.137 nan 4.420 nan 0.000 0.263 96 P C 1.038 178.338 177.300 0.001 0.000 1.168 96 P CA 2.203 65.303 63.100 0.001 0.000 0.759 96 P CB 0.425 32.126 31.700 0.002 0.000 0.782 97 G N 1.397 110.197 108.800 -0.000 0.000 2.176 97 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.232 97 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.232 97 G C 0.995 175.894 174.900 -0.000 0.000 0.986 97 G CA 0.461 45.561 45.100 0.000 0.000 0.643 97 G HN 0.481 nan 8.290 nan 0.000 0.522 98 T N -0.034 114.519 114.554 -0.001 0.000 2.671 98 T HA 0.483 4.832 4.350 -0.000 0.000 0.250 98 T C 1.409 176.108 174.700 -0.002 0.000 1.068 98 T CA 2.105 64.204 62.100 -0.002 0.000 1.177 98 T CB -0.216 68.650 68.868 -0.002 0.000 0.876 98 T HN 2.102 nan 8.240 nan 0.000 0.405 99 G N -0.280 108.518 108.800 -0.004 0.000 2.348 99 G HA2 0.087 4.047 3.960 -0.000 0.000 0.606 99 G HA3 0.087 4.047 3.960 -0.000 0.000 0.606 99 G C -0.881 174.015 174.900 -0.006 0.000 1.466 99 G CA -0.840 44.258 45.100 -0.004 0.000 0.950 99 G HN 0.310 nan 8.290 nan 0.000 0.657 100 V N 1.911 121.821 119.914 -0.007 0.000 2.054 100 V HA 0.216 4.336 4.120 -0.000 0.000 0.243 100 V C 1.339 177.428 176.094 -0.009 0.000 1.480 100 V CA 0.307 62.601 62.300 -0.009 0.000 1.440 100 V CB -0.912 30.904 31.823 -0.010 0.000 1.489 100 V HN 0.704 nan 8.190 nan 0.000 0.502 101 I N 1.296 121.861 120.570 -0.008 0.000 2.311 101 I HA 0.778 4.948 4.170 -0.000 0.000 0.297 101 I C 0.293 176.405 176.117 -0.008 0.000 1.131 101 I CA 0.196 61.493 61.300 -0.006 0.000 1.289 101 I CB 0.172 38.169 38.000 -0.005 0.000 1.446 101 I HN 0.381 nan 8.210 nan 0.000 0.524 102 A N 4.274 127.089 122.820 -0.008 0.000 2.588 102 A HA 0.850 5.170 4.320 -0.000 0.000 0.290 102 A C 0.064 177.644 177.584 -0.006 0.000 1.136 102 A CA -0.367 51.664 52.037 -0.009 0.000 0.681 102 A CB 0.597 19.589 19.000 -0.013 0.000 1.282 102 A HN 0.782 nan 8.150 nan 0.000 0.421 103 G N -1.102 107.694 108.800 -0.006 0.000 2.664 103 G HA2 0.519 4.479 3.960 -0.000 0.000 0.242 103 G HA3 0.519 4.479 3.960 -0.000 0.000 0.242 103 G C 1.194 176.091 174.900 -0.005 0.000 1.225 103 G CA 0.508 45.606 45.100 -0.004 0.000 0.849 103 G HN 1.816 nan 8.290 nan 0.000 0.581 104 A N 0.486 123.304 122.820 -0.003 0.000 1.903 104 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 104 A C 2.556 180.136 177.584 -0.007 0.000 1.191 104 A CA 2.382 54.417 52.037 -0.003 0.000 0.638 104 A CB -0.709 18.291 19.000 -0.000 0.000 0.823 104 A HN 0.610 nan 8.150 nan 0.000 0.451 105 V N 0.891 120.800 119.914 -0.009 0.000 2.255 105 V HA -0.117 4.003 4.120 -0.000 0.000 0.243 105 V C -0.167 175.913 176.094 -0.023 0.000 1.038 105 V CA 2.096 64.386 62.300 -0.017 0.000 1.008 105 V CB -1.652 30.159 31.823 -0.019 0.000 0.645 105 V HN 0.455 nan 8.190 nan 0.000 0.449 106 P HA -0.206 nan 4.420 nan 0.000 0.221 106 P C 1.540 178.825 177.300 -0.025 0.000 1.145 106 P CA 1.455 64.539 63.100 -0.027 0.000 0.795 106 P CB -0.076 31.612 31.700 -0.021 0.000 0.775 107 R N 1.152 121.641 120.500 -0.018 0.000 2.088 107 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 107 R C 2.267 178.556 176.300 -0.018 0.000 1.136 107 R CA 2.187 58.278 56.100 -0.016 0.000 0.926 107 R CB -1.183 29.111 30.300 -0.010 0.000 0.837 107 R HN 0.044 nan 8.270 nan 0.000 0.429 108 A N 0.936 123.746 122.820 -0.016 0.000 2.178 108 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 108 A C 2.000 179.569 177.584 -0.025 0.000 1.157 108 A CA 0.895 52.922 52.037 -0.016 0.000 0.689 108 A CB -0.397 18.597 19.000 -0.011 0.000 0.787 108 A HN 0.376 nan 8.150 nan 0.000 0.465 109 I N -0.227 120.323 120.570 -0.033 0.000 2.141 109 I HA -0.163 4.007 4.170 -0.000 0.000 0.236 109 I C 2.372 178.462 176.117 -0.046 0.000 1.071 109 I CA 1.232 62.504 61.300 -0.047 0.000 1.345 109 I CB -1.372 36.596 38.000 -0.055 0.000 1.066 109 I HN 0.309 nan 8.210 nan 0.000 0.406 110 L N 0.170 121.369 121.223 -0.040 0.000 2.217 110 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 110 L C 2.448 179.301 176.870 -0.029 0.000 1.107 110 L CA 0.834 55.651 54.840 -0.038 0.000 0.783 110 L CB -0.641 41.397 42.059 -0.036 0.000 0.919 110 L HN 0.351 nan 8.230 nan 0.000 0.442 111 E N 1.349 121.535 120.200 -0.023 0.000 2.058 111 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 111 E C 2.153 178.746 176.600 -0.013 0.000 0.997 111 E CA 1.274 57.665 56.400 -0.015 0.000 0.801 111 E CB -0.023 29.671 29.700 -0.010 0.000 0.746 111 E HN 0.502 nan 8.360 nan 0.000 0.450 112 L N 0.050 121.262 121.223 -0.017 0.000 2.610 112 L HA 0.073 4.413 4.340 -0.000 0.000 0.232 112 L C 1.973 178.825 176.870 -0.030 0.000 1.149 112 L CA 0.331 55.163 54.840 -0.015 0.000 0.872 112 L CB -0.019 42.030 42.059 -0.016 0.000 0.992 112 L HN 0.153 nan 8.230 nan 0.000 0.447 113 A N -0.197 122.600 122.820 -0.037 0.000 2.307 113 A HA 0.362 4.682 4.320 -0.000 0.000 0.218 113 A C 1.689 179.255 177.584 -0.031 0.000 1.228 113 A CA 0.556 52.565 52.037 -0.047 0.000 0.857 113 A CB -0.311 18.656 19.000 -0.054 0.000 0.897 113 A HN 0.459 nan 8.150 nan 0.000 0.495 114 G N -0.907 107.882 108.800 -0.017 0.000 2.160 114 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.251 114 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.251 114 G C 0.103 174.996 174.900 -0.011 0.000 1.008 114 G CA 0.282 45.377 45.100 -0.008 0.000 0.724 114 G HN 0.822 nan 8.290 nan 0.000 0.514 115 V N 0.131 120.035 119.914 -0.017 0.000 2.644 115 V HA 0.764 4.884 4.120 -0.000 0.000 0.295 115 V C 1.274 177.361 176.094 -0.013 0.000 1.053 115 V CA 0.650 62.940 62.300 -0.018 0.000 0.987 115 V CB 1.564 33.372 31.823 -0.026 0.000 1.006 115 V HN 0.822 nan 8.190 nan 0.000 0.472 116 T N -2.452 112.095 114.554 -0.011 0.000 3.028 116 T HA 0.212 4.562 4.350 -0.000 0.000 0.262 116 T C -0.051 174.644 174.700 -0.008 0.000 0.916 116 T CA -0.124 61.971 62.100 -0.008 0.000 0.873 116 T CB 0.395 69.260 68.868 -0.004 0.000 1.232 116 T HN 0.556 nan 8.240 nan 0.000 0.529 117 D N 1.266 121.661 120.400 -0.009 0.000 2.375 117 D HA 0.608 5.248 4.640 -0.000 0.000 0.259 117 D C -1.492 174.800 176.300 -0.013 0.000 1.235 117 D CA -0.235 53.760 54.000 -0.009 0.000 0.924 117 D CB 1.980 42.776 40.800 -0.006 0.000 1.143 117 D HN 0.310 nan 8.370 nan 0.000 0.529 118 I N 1.060 121.622 120.570 -0.014 0.000 2.752 118 I HA 0.344 4.514 4.170 -0.000 0.000 0.295 118 I C -1.949 174.159 176.117 -0.015 0.000 1.219 118 I CA -0.662 60.627 61.300 -0.019 0.000 1.030 118 I CB 2.181 40.165 38.000 -0.026 0.000 1.259 118 I HN 0.160 nan 8.210 nan 0.000 0.423 119 L N 6.610 127.824 121.223 -0.015 0.000 2.298 119 L HA 0.733 5.072 4.340 -0.000 0.000 0.284 119 L C -0.203 176.660 176.870 -0.012 0.000 1.013 119 L CA -0.441 54.393 54.840 -0.011 0.000 0.824 119 L CB 1.401 43.456 42.059 -0.007 0.000 1.221 119 L HN 0.726 nan 8.230 nan 0.000 0.418 120 T N 0.335 114.882 114.554 -0.011 0.000 2.887 120 T HA 0.751 5.100 4.350 -0.000 0.000 0.292 120 T C -0.902 173.795 174.700 -0.005 0.000 1.087 120 T CA -0.847 61.247 62.100 -0.010 0.000 1.009 120 T CB 2.919 71.779 68.868 -0.013 0.000 1.203 120 T HN 0.601 nan 8.240 nan 0.000 0.518 121 K N 0.613 121.012 120.400 -0.002 0.000 2.572 121 K HA 0.360 4.680 4.320 -0.000 0.000 0.263 121 K C -1.524 175.079 176.600 0.005 0.000 0.932 121 K CA -0.524 55.764 56.287 0.001 0.000 0.838 121 K CB 1.957 34.459 32.500 0.002 0.000 1.366 121 K HN 0.803 nan 8.250 nan 0.000 0.425 122 E N 3.861 124.065 120.200 0.007 0.000 2.249 122 E HA 0.399 4.749 4.350 -0.000 0.000 0.280 122 E C -0.558 176.048 176.600 0.010 0.000 1.016 122 E CA -0.552 55.855 56.400 0.012 0.000 0.830 122 E CB 1.257 30.965 29.700 0.013 0.000 1.081 122 E HN 0.312 nan 8.360 nan 0.000 0.395 123 L N 1.264 122.495 121.223 0.013 0.000 2.283 123 L HA 0.599 4.939 4.340 -0.000 0.000 0.259 123 L C 1.121 177.995 176.870 0.007 0.000 1.027 123 L CA -0.802 54.043 54.840 0.008 0.000 0.828 123 L CB 1.480 43.544 42.059 0.008 0.000 1.380 123 L HN 0.853 nan 8.230 nan 0.000 0.425 124 G N 0.837 109.637 108.800 -0.000 0.000 2.634 124 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.318 124 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.318 124 G C 0.265 175.160 174.900 -0.007 0.000 1.207 124 G CA 0.452 45.547 45.100 -0.007 0.000 0.987 124 G HN 0.781 nan 8.290 nan 0.000 0.547 125 S N 0.100 115.794 115.700 -0.011 0.000 2.593 125 S HA 0.592 5.062 4.470 -0.000 0.000 0.269 125 S C 1.090 175.695 174.600 0.007 0.000 1.334 125 S CA 0.670 58.864 58.200 -0.009 0.000 1.015 125 S CB 0.828 64.014 63.200 -0.023 0.000 0.912 125 S HN 0.629 nan 8.310 nan 0.000 0.541 126 R N 1.330 121.835 120.500 0.008 0.000 2.590 126 R HA 0.199 4.539 4.340 -0.000 0.000 0.410 126 R C -0.486 175.824 176.300 0.016 0.000 1.010 126 R CA -0.406 55.703 56.100 0.015 0.000 1.155 126 R CB 0.051 30.356 30.300 0.009 0.000 1.455 126 R HN 0.560 nan 8.270 nan 0.000 0.567 127 N N 2.507 121.217 118.700 0.017 0.000 2.414 127 N HA -0.016 4.724 4.740 -0.000 0.000 0.268 127 N C -1.776 173.748 175.510 0.024 0.000 1.286 127 N CA -1.372 51.687 53.050 0.015 0.000 0.896 127 N CB 1.203 39.696 38.487 0.009 0.000 1.093 127 N HN -0.093 nan 8.380 nan 0.000 0.480 128 P HA -0.224 nan 4.420 nan 0.000 0.217 128 P C 1.519 178.810 177.300 -0.014 0.000 1.162 128 P CA 1.507 64.602 63.100 -0.009 0.000 0.901 128 P CB 0.186 31.872 31.700 -0.024 0.000 0.793 129 I N -1.119 119.426 120.570 -0.041 0.000 2.069 129 I HA -0.336 3.834 4.170 -0.000 0.000 0.237 129 I C 2.132 178.369 176.117 0.199 0.000 1.053 129 I CA 1.820 63.099 61.300 -0.035 0.000 1.311 129 I CB -0.932 37.009 38.000 -0.099 0.000 1.030 129 I HN -0.028 nan 8.210 nan 0.000 0.398 130 N N 1.019 119.858 118.700 0.233 0.000 2.036 130 N HA -0.176 4.564 4.740 -0.000 0.000 0.195 130 N C 1.837 177.545 175.510 0.330 0.000 1.037 130 N CA 1.391 54.700 53.050 0.433 0.000 0.855 130 N CB -0.463 38.216 38.487 0.319 0.000 1.033 130 N HN 0.241 nan 8.380 nan 0.000 0.423 131 I N 1.342 122.018 120.570 0.177 0.000 2.145 131 I HA -0.297 3.873 4.170 -0.000 0.000 0.244 131 I C 2.257 178.400 176.117 0.042 0.000 1.075 131 I CA 1.211 62.572 61.300 0.101 0.000 1.332 131 I CB -1.482 36.547 38.000 0.049 0.000 1.033 131 I HN 0.063 nan 8.210 nan 0.000 0.410 132 A N 0.453 123.278 122.820 0.009 0.000 1.841 132 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 132 A C 2.266 179.763 177.584 -0.146 0.000 1.199 132 A CA 1.727 53.712 52.037 -0.087 0.000 0.621 132 A CB -1.376 17.533 19.000 -0.152 0.000 0.835 132 A HN 0.365 nan 8.150 nan 0.000 0.445 133 Y N -0.055 120.089 120.300 -0.259 0.000 2.062 133 Y HA -0.315 4.234 4.550 -0.000 0.000 0.273 133 Y C 3.006 178.632 175.900 -0.457 0.000 1.206 133 Y CA 1.830 59.646 58.100 -0.472 0.000 1.125 133 Y CB -0.800 37.087 38.460 -0.955 0.000 0.951 133 Y HN 0.372 nan 8.280 nan 0.000 0.501 134 A N -0.265 122.432 122.820 -0.204 0.000 1.859 134 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 134 A C 2.278 179.823 177.584 -0.065 0.000 1.198 134 A CA 2.828 54.818 52.037 -0.080 0.000 0.629 134 A CB -1.472 17.576 19.000 0.079 0.000 0.830 134 A HN 0.497 nan 8.150 nan 0.000 0.446 135 T N -0.070 114.449 114.554 -0.059 0.000 2.737 135 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 135 T C 1.915 176.567 174.700 -0.081 0.000 1.040 135 T CA 1.678 63.742 62.100 -0.061 0.000 1.142 135 T CB -0.275 68.557 68.868 -0.059 0.000 0.861 135 T HN 0.291 nan 8.240 nan 0.000 0.456 136 M N 0.961 120.494 119.600 -0.112 0.000 2.073 136 M HA 0.032 4.512 4.480 -0.000 0.000 0.259 136 M C 2.455 178.701 176.300 -0.090 0.000 1.079 136 M CA 1.295 56.526 55.300 -0.116 0.000 1.131 136 M CB -1.171 31.333 32.600 -0.160 0.000 1.316 136 M HN 0.105 nan 8.290 nan 0.000 0.415 137 E N 0.402 120.547 120.200 -0.093 0.000 2.160 137 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 137 E C 1.904 178.483 176.600 -0.036 0.000 0.991 137 E CA 1.363 57.728 56.400 -0.058 0.000 0.810 137 E CB -0.050 29.615 29.700 -0.058 0.000 0.742 137 E HN 0.429 nan 8.360 nan 0.000 0.466 138 A N 1.074 123.869 122.820 -0.041 0.000 1.851 138 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 138 A C 2.409 179.967 177.584 -0.043 0.000 1.195 138 A CA 1.522 53.540 52.037 -0.032 0.000 0.622 138 A CB -0.901 18.077 19.000 -0.036 0.000 0.831 138 A HN 0.297 nan 8.150 nan 0.000 0.444 139 L N -1.237 119.951 121.223 -0.057 0.000 2.187 139 L HA -0.152 4.188 4.340 -0.000 0.000 0.213 139 L C 2.681 179.527 176.870 -0.040 0.000 1.100 139 L CA 1.502 56.306 54.840 -0.061 0.000 0.765 139 L CB -0.469 41.549 42.059 -0.069 0.000 0.904 139 L HN 0.423 nan 8.230 nan 0.000 0.437 140 R N 0.029 120.509 120.500 -0.034 0.000 2.276 140 R HA -0.085 4.255 4.340 -0.000 0.000 0.203 140 R C 1.878 178.180 176.300 0.003 0.000 1.017 140 R CA 0.695 56.783 56.100 -0.020 0.000 1.010 140 R CB 0.172 30.457 30.300 -0.025 0.000 0.900 140 R HN 0.487 nan 8.270 nan 0.000 0.469 141 Q N -0.240 119.567 119.800 0.012 0.000 2.319 141 Q HA 0.154 4.494 4.340 -0.000 0.000 0.209 141 Q C -0.015 176.038 176.000 0.089 0.000 0.884 141 Q CA -0.228 55.600 55.803 0.042 0.000 0.938 141 Q CB 0.585 29.350 28.738 0.045 0.000 1.098 141 Q HN 0.265 nan 8.270 nan 0.000 0.517 142 L N 2.237 123.499 121.223 0.065 0.000 2.543 142 L HA -0.025 4.315 4.340 -0.000 0.000 0.285 142 L C 0.156 177.150 176.870 0.207 0.000 1.236 142 L CA 0.583 55.501 54.840 0.130 0.000 0.871 142 L CB 0.183 42.244 42.059 0.003 0.000 1.121 142 L HN 0.030 nan 8.230 nan 0.000 0.501 143 R N 1.321 122.052 120.500 0.385 0.000 2.502 143 R HA 0.275 4.615 4.340 -0.000 0.000 0.298 143 R C -0.256 176.086 176.300 0.070 0.000 1.018 143 R CA -0.648 55.520 56.100 0.114 0.000 0.899 143 R CB 1.567 31.853 30.300 -0.024 0.000 1.181 143 R HN 0.731 nan 8.270 nan 0.000 0.444 144 T N -1.112 113.474 114.554 0.054 0.000 2.766 144 T HA 0.064 4.414 4.350 -0.000 0.000 0.295 144 T C 1.429 176.123 174.700 -0.009 0.000 1.024 144 T CA -0.324 61.798 62.100 0.037 0.000 1.018 144 T CB 1.123 70.009 68.868 0.030 0.000 1.002 144 T HN 0.461 nan 8.240 nan 0.000 0.532 145 K N 1.333 121.729 120.400 -0.006 0.000 2.063 145 K HA -0.035 4.285 4.320 -0.000 0.000 0.208 145 K C 2.384 178.974 176.600 -0.015 0.000 1.048 145 K CA 2.065 58.341 56.287 -0.019 0.000 0.928 145 K CB -1.214 31.281 32.500 -0.008 0.000 0.713 145 K HN 0.756 nan 8.250 nan 0.000 0.442 146 A N 0.989 123.806 122.820 -0.005 0.000 1.865 146 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 146 A C 1.868 179.448 177.584 -0.006 0.000 1.191 146 A CA 2.183 54.218 52.037 -0.003 0.000 0.623 146 A CB -1.050 17.951 19.000 0.002 0.000 0.826 146 A HN 0.476 nan 8.150 nan 0.000 0.444 147 D N -0.308 120.090 120.400 -0.004 0.000 2.133 147 D HA -0.138 4.502 4.640 -0.000 0.000 0.192 147 D C 2.004 178.295 176.300 -0.014 0.000 1.001 147 D CA 1.490 55.488 54.000 -0.004 0.000 0.844 147 D CB -0.581 40.221 40.800 0.003 0.000 0.944 147 D HN 0.213 nan 8.370 nan 0.000 0.447 148 V N 1.836 121.733 119.914 -0.027 0.000 2.214 148 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 148 V C 2.400 178.479 176.094 -0.025 0.000 1.047 148 V CA 2.288 64.566 62.300 -0.037 0.000 0.998 148 V CB -0.842 30.947 31.823 -0.057 0.000 0.633 148 V HN 0.387 nan 8.190 nan 0.000 0.446 149 E N 0.884 121.072 120.200 -0.021 0.000 2.265 149 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 149 E C 2.250 178.844 176.600 -0.010 0.000 0.996 149 E CA 1.337 57.728 56.400 -0.015 0.000 0.832 149 E CB -0.419 29.274 29.700 -0.013 0.000 0.756 149 E HN 0.574 nan 8.360 nan 0.000 0.491 150 R N 1.456 121.950 120.500 -0.009 0.000 2.070 150 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 150 R C 2.473 178.770 176.300 -0.005 0.000 1.138 150 R CA 1.489 57.586 56.100 -0.005 0.000 0.936 150 R CB -0.293 30.006 30.300 -0.003 0.000 0.839 150 R HN 0.249 nan 8.270 nan 0.000 0.429 151 L N 0.011 121.230 121.223 -0.006 0.000 2.141 151 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 151 L C 2.836 179.702 176.870 -0.007 0.000 1.094 151 L CA 1.149 55.986 54.840 -0.005 0.000 0.763 151 L CB -0.414 41.641 42.059 -0.006 0.000 0.908 151 L HN 0.213 nan 8.230 nan 0.000 0.437 152 R N 0.271 120.765 120.500 -0.009 0.000 2.235 152 R HA -0.133 4.206 4.340 -0.000 0.000 0.213 152 R C 2.089 178.385 176.300 -0.007 0.000 1.059 152 R CA 0.747 56.841 56.100 -0.009 0.000 0.997 152 R CB 0.174 30.466 30.300 -0.013 0.000 0.884 152 R HN 0.099 nan 8.270 nan 0.000 0.462 153 K N -0.174 120.222 120.400 -0.006 0.000 1.974 153 K HA 0.026 4.346 4.320 -0.000 0.000 0.211 153 K C 0.850 177.448 176.600 -0.003 0.000 1.039 153 K CA 1.674 57.958 56.287 -0.004 0.000 0.947 153 K CB -0.528 31.970 32.500 -0.004 0.000 0.735 153 K HN 0.214 nan 8.250 nan 0.000 0.441 154 G N 1.600 110.399 108.800 -0.002 0.000 2.321 154 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.287 154 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.287 154 G C -0.062 174.837 174.900 -0.001 0.000 1.018 154 G CA 0.949 46.048 45.100 -0.001 0.000 0.855 154 G HN 0.488 nan 8.290 nan 0.000 0.507 155 E N 0.000 120.199 120.200 -0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 155 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440