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 2bng_1_A DATA FIRST_RESID 13 DATA SEQUENCE ETTEAIRAVE AFLNALQNED FDTVDAALGD DLVYENVGFS RIRGGRRTAT DATA SEQUENCE LLRRXQGRVG FEVKIHRIGA DGAAVLTERT DALIIGPLRV QFWVCGVFEV DATA SEQUENCE DDGRITLWRD YFDVYDXFKG LLRGLVALVV PS 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.601 176.600 0.001 0.000 1.382 13 E CA 0.000 56.400 56.400 0.000 0.000 0.976 13 E CB 0.000 29.702 29.700 0.004 0.000 0.812 14 T N 0.446 115.002 114.554 0.003 0.000 2.674 14 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 14 T C 1.672 176.371 174.700 -0.002 0.000 1.039 14 T CA 2.692 64.795 62.100 0.005 0.000 1.150 14 T CB -0.707 68.166 68.868 0.007 0.000 0.864 14 T HN 0.467 nan 8.240 nan 0.000 0.427 15 T N 1.586 116.137 114.554 -0.005 0.000 2.746 15 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 15 T C 1.793 176.482 174.700 -0.018 0.000 1.039 15 T CA 0.903 62.996 62.100 -0.011 0.000 1.142 15 T CB -0.315 68.546 68.868 -0.011 0.000 0.866 15 T HN 0.352 nan 8.240 nan 0.000 0.444 16 E N 1.447 121.638 120.200 -0.016 0.000 2.049 16 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 16 E C 2.649 179.232 176.600 -0.028 0.000 1.007 16 E CA 1.441 57.829 56.400 -0.020 0.000 0.809 16 E CB -0.358 29.333 29.700 -0.014 0.000 0.749 16 E HN 0.603 nan 8.360 nan 0.000 0.450 17 A N 1.020 123.826 122.820 -0.022 0.000 1.902 17 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 17 A C 2.196 179.748 177.584 -0.052 0.000 1.181 17 A CA 1.048 53.069 52.037 -0.028 0.000 0.623 17 A CB -0.576 18.422 19.000 -0.003 0.000 0.818 17 A HN 0.182 nan 8.150 nan 0.000 0.443 18 I N -1.139 119.406 120.570 -0.041 0.000 2.179 18 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 18 I C 2.799 178.869 176.117 -0.078 0.000 1.088 18 I CA 1.523 62.790 61.300 -0.055 0.000 1.357 18 I CB -0.267 37.715 38.000 -0.030 0.000 1.051 18 I HN 0.265 nan 8.210 nan 0.000 0.409 19 R N 0.449 120.913 120.500 -0.061 0.000 2.092 19 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 19 R C 2.433 178.687 176.300 -0.077 0.000 1.119 19 R CA 1.312 57.374 56.100 -0.063 0.000 0.970 19 R CB -0.378 29.895 30.300 -0.046 0.000 0.864 19 R HN 0.365 nan 8.270 nan 0.000 0.440 20 A N 0.328 123.100 122.820 -0.080 0.000 1.902 20 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 20 A C 2.259 179.764 177.584 -0.132 0.000 1.181 20 A CA 1.477 53.461 52.037 -0.089 0.000 0.623 20 A CB -0.524 18.424 19.000 -0.086 0.000 0.818 20 A HN 0.130 nan 8.150 nan 0.000 0.443 21 V N -0.088 119.701 119.914 -0.209 0.000 2.307 21 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 21 V C 2.416 178.353 176.094 -0.261 0.000 1.045 21 V CA 2.259 64.333 62.300 -0.376 0.000 1.024 21 V CB -0.858 30.607 31.823 -0.597 0.000 0.651 21 V HN 0.635 nan 8.190 nan 0.000 0.449 22 E N 0.331 120.420 120.200 -0.185 0.000 2.038 22 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 22 E C 2.353 178.871 176.600 -0.136 0.000 1.000 22 E CA 1.433 57.746 56.400 -0.146 0.000 0.803 22 E CB -0.399 29.238 29.700 -0.105 0.000 0.750 22 E HN 0.580 nan 8.360 nan 0.000 0.448 23 A N 1.074 123.832 122.820 -0.102 0.000 1.908 23 A HA -0.227 4.092 4.320 -0.000 0.000 0.218 23 A C 2.030 179.559 177.584 -0.092 0.000 1.181 23 A CA 1.520 53.506 52.037 -0.085 0.000 0.627 23 A CB -0.836 18.131 19.000 -0.055 0.000 0.818 23 A HN 0.390 nan 8.150 nan 0.000 0.445 24 F N 0.555 120.367 119.950 -0.230 0.000 2.102 24 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 24 F C 1.839 177.474 175.800 -0.275 0.000 1.105 24 F CA 1.841 59.681 58.000 -0.267 0.000 1.239 24 F CB -0.437 38.351 39.000 -0.354 0.000 0.991 24 F HN 0.136 nan 8.300 nan 0.000 0.474 25 L N 0.330 121.216 121.223 -0.561 0.000 2.093 25 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 25 L C 2.325 178.949 176.870 -0.411 0.000 1.085 25 L CA 1.110 55.590 54.840 -0.601 0.000 0.755 25 L CB -0.853 41.016 42.059 -0.316 0.000 0.904 25 L HN 0.195 nan 8.230 nan 0.000 0.435 26 N N 0.312 118.840 118.700 -0.287 0.000 2.166 26 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 26 N C 1.898 177.266 175.510 -0.237 0.000 1.019 26 N CA 1.496 54.417 53.050 -0.214 0.000 0.856 26 N CB -0.155 38.240 38.487 -0.153 0.000 0.993 26 N HN 0.318 nan 8.380 nan 0.000 0.426 27 A N 1.683 124.336 122.820 -0.279 0.000 1.902 27 A HA -0.057 4.262 4.320 -0.000 0.000 0.217 27 A C 2.405 179.773 177.584 -0.360 0.000 1.181 27 A CA 0.748 52.618 52.037 -0.277 0.000 0.623 27 A CB -0.729 18.146 19.000 -0.209 0.000 0.818 27 A HN 0.190 nan 8.150 nan 0.000 0.443 28 L N -0.855 120.091 121.223 -0.461 0.000 1.990 28 L HA -0.302 4.038 4.340 -0.000 0.000 0.213 28 L C 2.987 179.782 176.870 -0.125 0.000 1.072 28 L CA 2.294 56.923 54.840 -0.350 0.000 0.755 28 L CB -0.472 41.262 42.059 -0.543 0.000 0.889 28 L HN 0.661 nan 8.230 nan 0.000 0.432 29 Q N -0.224 119.492 119.800 -0.140 0.000 2.124 29 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 29 Q C 1.495 177.435 176.000 -0.101 0.000 0.977 29 Q CA 1.743 57.512 55.803 -0.057 0.000 0.850 29 Q CB 0.118 28.804 28.738 -0.086 0.000 0.901 29 Q HN 0.442 nan 8.270 nan 0.000 0.429 30 N N 0.595 119.194 118.700 -0.168 0.000 2.398 30 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 30 N C -0.713 174.651 175.510 -0.244 0.000 1.122 30 N CA 0.610 53.558 53.050 -0.170 0.000 0.866 30 N CB 0.420 38.815 38.487 -0.154 0.000 0.970 30 N HN 0.292 nan 8.380 nan 0.000 0.462 31 E N 0.259 120.224 120.200 -0.392 0.000 2.513 31 E HA -0.200 4.150 4.350 -0.000 0.000 0.257 31 E C -0.930 175.169 176.600 -0.835 0.000 1.098 31 E CA 0.313 56.247 56.400 -0.776 0.000 0.752 31 E CB -1.146 28.355 29.700 -0.332 0.000 1.324 31 E HN 0.233 nan 8.360 nan 0.000 0.403 32 D N -0.296 119.735 120.400 -0.615 0.000 2.524 32 D HA 0.132 4.772 4.640 -0.000 0.000 0.222 32 D C 0.295 176.421 176.300 -0.291 0.000 1.142 32 D CA -0.324 53.478 54.000 -0.330 0.000 0.973 32 D CB -0.153 40.528 40.800 -0.199 0.000 1.025 32 D HN 0.033 nan 8.370 nan 0.000 0.519 33 F N 0.781 120.746 119.950 0.025 0.000 2.367 33 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 33 F C 1.913 177.738 175.800 0.043 0.000 1.094 33 F CA 0.281 58.307 58.000 0.043 0.000 1.409 33 F CB -0.021 39.012 39.000 0.054 0.000 1.064 33 F HN 0.233 nan 8.300 nan 0.000 0.528 34 D N -0.355 120.154 120.400 0.181 0.000 2.117 34 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 34 D C 2.256 178.607 176.300 0.084 0.000 0.987 34 D CA 1.816 55.884 54.000 0.113 0.000 0.829 34 D CB -0.814 40.030 40.800 0.073 0.000 0.961 34 D HN 0.171 nan 8.370 nan 0.000 0.460 35 T N 0.549 115.134 114.554 0.051 0.000 2.777 35 T HA -0.074 4.275 4.350 -0.000 0.000 0.266 35 T C 2.287 177.036 174.700 0.082 0.000 1.040 35 T CA 0.639 62.760 62.100 0.034 0.000 1.141 35 T CB -0.339 68.521 68.868 -0.014 0.000 0.868 35 T HN -0.038 nan 8.240 nan 0.000 0.444 36 V N 2.227 122.211 119.914 0.116 0.000 2.252 36 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 36 V C 2.484 178.699 176.094 0.202 0.000 1.056 36 V CA 1.842 64.287 62.300 0.240 0.000 1.022 36 V CB -0.581 31.424 31.823 0.303 0.000 0.641 36 V HN 0.475 nan 8.190 nan 0.000 0.445 37 D N 0.040 120.541 120.400 0.168 0.000 2.116 37 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 37 D C 2.173 178.512 176.300 0.065 0.000 0.998 37 D CA 1.912 55.979 54.000 0.111 0.000 0.836 37 D CB -0.096 40.766 40.800 0.103 0.000 0.951 37 D HN 0.477 nan 8.370 nan 0.000 0.449 38 A N 0.696 123.551 122.820 0.058 0.000 2.014 38 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 38 A C 2.240 179.829 177.584 0.009 0.000 1.163 38 A CA 1.663 53.718 52.037 0.029 0.000 0.652 38 A CB -0.297 18.718 19.000 0.025 0.000 0.808 38 A HN 0.240 nan 8.150 nan 0.000 0.449 39 A N -0.706 122.122 122.820 0.013 0.000 2.014 39 A HA 0.306 4.626 4.320 -0.000 0.000 0.218 39 A C 0.945 178.449 177.584 -0.133 0.000 1.163 39 A CA 0.347 52.356 52.037 -0.047 0.000 0.652 39 A CB -0.272 18.731 19.000 0.005 0.000 0.808 39 A HN 0.409 nan 8.150 nan 0.000 0.449 40 L N 0.506 121.667 121.223 -0.104 0.000 2.275 40 L HA 0.477 4.817 4.340 -0.000 0.000 0.288 40 L C 0.941 177.785 176.870 -0.044 0.000 1.046 40 L CA -0.792 53.976 54.840 -0.121 0.000 0.805 40 L CB 1.327 43.333 42.059 -0.087 0.000 1.193 40 L HN 0.283 nan 8.230 nan 0.000 0.426 41 G N 1.107 109.887 108.800 -0.034 0.000 2.594 41 G HA2 0.018 3.978 3.960 -0.000 0.000 0.243 41 G HA3 0.018 3.978 3.960 -0.000 0.000 0.243 41 G C 0.410 175.319 174.900 0.015 0.000 1.229 41 G CA -0.411 44.687 45.100 -0.004 0.000 0.843 41 G HN 0.703 nan 8.290 nan 0.000 0.578 42 D N 0.310 120.720 120.400 0.018 0.000 2.178 42 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 42 D C 1.026 177.345 176.300 0.030 0.000 0.980 42 D CA 1.158 55.172 54.000 0.024 0.000 0.842 42 D CB 0.204 41.016 40.800 0.020 0.000 0.948 42 D HN 0.347 nan 8.370 nan 0.000 0.472 43 D N -0.016 120.402 120.400 0.030 0.000 2.427 43 D HA 0.077 4.716 4.640 -0.000 0.000 0.224 43 D C 0.276 176.604 176.300 0.046 0.000 1.157 43 D CA -0.454 53.567 54.000 0.034 0.000 0.828 43 D CB -0.193 40.624 40.800 0.028 0.000 0.974 43 D HN 0.071 nan 8.370 nan 0.000 0.498 44 L N 1.833 123.089 121.223 0.055 0.000 2.678 44 L HA -0.055 4.285 4.340 -0.000 0.000 0.285 44 L C -0.119 176.808 176.870 0.096 0.000 1.233 44 L CA 0.267 55.156 54.840 0.082 0.000 0.920 44 L CB 0.468 42.584 42.059 0.095 0.000 1.176 44 L HN -0.026 nan 8.230 nan 0.000 0.495 45 V N 6.233 126.207 119.914 0.100 0.000 2.398 45 V HA 0.445 4.564 4.120 -0.000 0.000 0.286 45 V C -1.152 175.033 176.094 0.151 0.000 1.026 45 V CA -0.617 61.738 62.300 0.092 0.000 0.868 45 V CB 1.280 33.125 31.823 0.037 0.000 0.982 45 V HN 0.749 nan 8.190 nan 0.000 0.443 46 Y N 4.613 124.889 120.300 -0.040 0.000 2.326 46 Y HA 0.699 5.249 4.550 -0.000 0.000 0.331 46 Y C -0.363 175.397 175.900 -0.233 0.000 0.962 46 Y CA -1.250 56.760 58.100 -0.150 0.000 1.167 46 Y CB 1.597 39.974 38.460 -0.139 0.000 1.148 46 Y HN 0.872 nan 8.280 nan 0.000 0.463 47 E N 4.645 124.564 120.200 -0.469 0.000 2.210 47 E HA 0.348 4.698 4.350 -0.000 0.000 0.266 47 E C -1.109 175.112 176.600 -0.632 0.000 0.883 47 E CA -1.004 55.078 56.400 -0.531 0.000 0.761 47 E CB 1.195 30.702 29.700 -0.322 0.000 1.156 47 E HN 0.544 nan 8.360 nan 0.000 0.412 48 N N 2.347 120.725 118.700 -0.538 0.000 2.457 48 N HA 0.108 4.848 4.740 -0.000 0.000 0.250 48 N C -0.507 174.870 175.510 -0.222 0.000 0.982 48 N CA -0.252 52.656 53.050 -0.237 0.000 0.941 48 N CB 1.744 40.235 38.487 0.006 0.000 1.120 48 N HN 0.298 nan 8.380 nan 0.000 0.505 49 V N 1.399 121.064 119.914 -0.416 0.000 2.585 49 V HA 0.362 4.482 4.120 -0.000 0.000 0.296 49 V C 1.297 177.243 176.094 -0.247 0.000 1.035 49 V CA 1.059 63.120 62.300 -0.398 0.000 1.084 49 V CB 0.248 31.721 31.823 -0.585 0.000 0.953 49 V HN 0.963 nan 8.190 nan 0.000 0.483 50 G N 4.081 112.718 108.800 -0.272 0.000 2.205 50 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.261 50 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.261 50 G C 0.192 174.671 174.900 -0.701 0.000 0.980 50 G CA 0.919 45.743 45.100 -0.459 0.000 0.632 50 G HN 0.980 nan 8.290 nan 0.000 0.533 51 F N 0.820 120.665 119.950 -0.175 0.000 2.577 51 F HA 0.432 4.958 4.527 -0.000 0.000 0.282 51 F C 1.248 176.970 175.800 -0.130 0.000 0.957 51 F CA 0.820 58.754 58.000 -0.110 0.000 1.168 51 F CB 0.656 39.643 39.000 -0.021 0.000 0.958 51 F HN 0.582 nan 8.300 nan 0.000 0.702 52 S N 0.052 115.735 115.700 -0.028 0.000 2.533 52 S HA 0.638 5.108 4.470 -0.000 0.000 0.271 52 S C -1.184 173.270 174.600 -0.243 0.000 1.143 52 S CA -0.842 57.279 58.200 -0.133 0.000 0.891 52 S CB 2.737 65.848 63.200 -0.148 0.000 1.105 52 S HN 0.206 nan 8.310 nan 0.000 0.468 53 R N 1.986 122.370 120.500 -0.193 0.000 2.532 53 R HA 0.733 5.073 4.340 -0.000 0.000 0.297 53 R C -1.745 174.479 176.300 -0.126 0.000 0.984 53 R CA -0.700 55.284 56.100 -0.192 0.000 0.884 53 R CB 1.082 31.301 30.300 -0.135 0.000 1.182 53 R HN 0.835 nan 8.270 nan 0.000 0.442 54 I N 3.877 124.384 120.570 -0.104 0.000 2.545 54 I HA 0.473 4.642 4.170 -0.000 0.000 0.292 54 I C -0.360 175.785 176.117 0.047 0.000 1.040 54 I CA -0.996 60.305 61.300 0.001 0.000 1.068 54 I CB 2.289 40.336 38.000 0.078 0.000 1.251 54 I HN 0.480 nan 8.210 nan 0.000 0.424 55 R N 3.878 124.404 120.500 0.043 0.000 2.445 55 R HA 0.784 5.124 4.340 -0.000 0.000 0.308 55 R C -0.487 175.849 176.300 0.061 0.000 0.961 55 R CA -0.879 55.251 56.100 0.050 0.000 0.862 55 R CB 1.881 32.198 30.300 0.028 0.000 1.144 55 R HN 0.903 nan 8.270 nan 0.000 0.447 56 G N 0.681 109.522 108.800 0.069 0.000 3.226 56 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.685 56 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.685 56 G C 0.426 175.373 174.900 0.078 0.000 1.207 56 G CA -0.525 44.612 45.100 0.062 0.000 0.877 56 G HN 0.719 nan 8.290 nan 0.000 0.585 57 G N 1.132 109.970 108.800 0.064 0.000 2.408 57 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.217 57 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.217 57 G C 1.793 176.732 174.900 0.066 0.000 1.150 57 G CA 1.502 46.639 45.100 0.062 0.000 0.776 57 G HN 0.668 nan 8.290 nan 0.000 0.542 58 R N 0.270 120.803 120.500 0.055 0.000 2.073 58 R HA 0.028 4.368 4.340 -0.000 0.000 0.234 58 R C 2.478 178.813 176.300 0.059 0.000 1.134 58 R CA 0.964 57.095 56.100 0.052 0.000 0.952 58 R CB -0.849 29.475 30.300 0.040 0.000 0.850 58 R HN 0.329 nan 8.270 nan 0.000 0.433 59 R N 0.122 120.659 120.500 0.061 0.000 2.083 59 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 59 R C 1.979 178.333 176.300 0.090 0.000 1.137 59 R CA 2.086 58.225 56.100 0.066 0.000 0.951 59 R CB -0.213 30.125 30.300 0.063 0.000 0.851 59 R HN 0.192 nan 8.270 nan 0.000 0.434 60 T N 0.590 115.215 114.554 0.118 0.000 2.708 60 T HA -0.112 4.237 4.350 -0.000 0.000 0.266 60 T C 1.822 176.610 174.700 0.147 0.000 1.037 60 T CA 1.358 63.553 62.100 0.157 0.000 1.146 60 T CB -0.323 68.653 68.868 0.181 0.000 0.865 60 T HN 0.438 nan 8.240 nan 0.000 0.435 61 A N 1.471 124.369 122.820 0.131 0.000 1.883 61 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 61 A C 2.618 180.248 177.584 0.077 0.000 1.186 61 A CA 2.529 54.649 52.037 0.138 0.000 0.624 61 A CB -1.355 17.718 19.000 0.122 0.000 0.822 61 A HN 0.587 nan 8.150 nan 0.000 0.444 62 T N -1.797 112.785 114.554 0.046 0.000 2.904 62 T HA -0.074 4.275 4.350 -0.000 0.000 0.267 62 T C 1.794 176.487 174.700 -0.013 0.000 1.059 62 T CA 1.389 63.486 62.100 -0.005 0.000 1.137 62 T CB -0.406 68.462 68.868 0.000 0.000 0.879 62 T HN 0.253 nan 8.240 nan 0.000 0.467 63 L N 0.597 121.845 121.223 0.041 0.000 2.017 63 L HA 0.137 4.477 4.340 -0.000 0.000 0.208 63 L C 2.389 179.303 176.870 0.074 0.000 1.073 63 L CA 1.649 56.527 54.840 0.063 0.000 0.745 63 L CB -0.527 41.598 42.059 0.109 0.000 0.894 63 L HN 0.326 nan 8.230 nan 0.000 0.432 64 L N -0.801 120.486 121.223 0.107 0.000 2.027 64 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 64 L C 2.794 179.597 176.870 -0.112 0.000 1.074 64 L CA 1.593 56.540 54.840 0.179 0.000 0.745 64 L CB -0.677 41.569 42.059 0.311 0.000 0.898 64 L HN 0.282 nan 8.230 nan 0.000 0.433 65 R N 0.373 120.598 120.500 -0.458 0.000 2.103 65 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 65 R C 1.259 177.202 176.300 -0.596 0.000 1.142 65 R CA 1.051 56.482 56.100 -1.115 0.000 0.960 65 R CB 0.072 29.993 30.300 -0.631 0.000 0.858 65 R HN 0.286 nan 8.270 nan 0.000 0.439 69 G N 2.833 111.628 108.800 -0.008 0.000 2.175 69 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 69 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 69 G C 0.515 175.394 174.900 -0.036 0.000 0.982 69 G CA 0.509 45.597 45.100 -0.019 0.000 0.641 69 G HN 0.539 nan 8.290 nan 0.000 0.527 70 R N -0.886 119.584 120.500 -0.050 0.000 2.243 70 R HA 0.438 4.777 4.340 -0.000 0.000 0.193 70 R C 0.683 176.935 176.300 -0.081 0.000 0.933 70 R CA 1.070 57.141 56.100 -0.049 0.000 1.105 70 R CB 0.236 30.520 30.300 -0.028 0.000 1.169 70 R HN 0.958 nan 8.270 nan 0.000 0.599 71 V N 0.727 120.556 119.914 -0.142 0.000 2.577 71 V HA 0.800 4.920 4.120 -0.000 0.000 0.303 71 V C -0.699 175.049 176.094 -0.576 0.000 1.042 71 V CA -0.664 61.483 62.300 -0.255 0.000 0.872 71 V CB 1.614 33.355 31.823 -0.137 0.000 0.998 71 V HN 0.296 nan 8.190 nan 0.000 0.423 72 G N 5.031 113.544 108.800 -0.478 0.000 2.437 72 G HA2 0.698 4.657 3.960 -0.000 0.000 0.319 72 G HA3 0.698 4.657 3.960 -0.000 0.000 0.319 72 G C -1.349 173.198 174.900 -0.587 0.000 1.158 72 G CA -0.535 44.240 45.100 -0.542 0.000 0.899 72 G HN 0.648 nan 8.290 nan 0.000 0.502 73 F N -0.576 119.384 119.950 0.017 0.000 2.532 73 F HA 0.542 5.069 4.527 -0.000 0.000 0.321 73 F C 0.303 176.076 175.800 -0.046 0.000 1.089 73 F CA -0.979 57.021 58.000 -0.000 0.000 0.926 73 F CB 2.440 41.449 39.000 0.016 0.000 1.168 73 F HN 0.345 nan 8.300 nan 0.000 0.459 74 E N 1.322 121.593 120.200 0.118 0.000 2.266 74 E HA 0.743 5.092 4.350 -0.000 0.000 0.268 74 E C -1.578 175.009 176.600 -0.022 0.000 0.879 74 E CA -0.941 55.470 56.400 0.017 0.000 0.762 74 E CB 3.097 32.786 29.700 -0.019 0.000 1.199 74 E HN 0.352 nan 8.360 nan 0.000 0.422 75 V N 2.757 122.639 119.914 -0.054 0.000 2.569 75 V HA 0.339 4.459 4.120 -0.000 0.000 0.301 75 V C -0.804 175.225 176.094 -0.109 0.000 1.044 75 V CA -0.885 61.366 62.300 -0.081 0.000 0.874 75 V CB 1.743 33.517 31.823 -0.081 0.000 1.002 75 V HN 0.481 nan 8.190 nan 0.000 0.424 76 K N 5.215 125.526 120.400 -0.148 0.000 2.358 76 K HA 0.652 4.972 4.320 -0.000 0.000 0.260 76 K C -1.130 175.251 176.600 -0.366 0.000 0.956 76 K CA -0.294 55.858 56.287 -0.225 0.000 0.834 76 K CB 1.132 33.503 32.500 -0.216 0.000 1.102 76 K HN 0.638 nan 8.250 nan 0.000 0.431 77 I N 6.134 126.541 120.570 -0.272 0.000 2.304 77 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 77 I C 0.935 176.920 176.117 -0.220 0.000 1.018 77 I CA -0.629 60.544 61.300 -0.210 0.000 1.260 77 I CB 1.013 38.961 38.000 -0.086 0.000 1.390 77 I HN 0.728 nan 8.210 nan 0.000 0.475 78 H N 5.912 125.003 119.070 0.036 0.000 2.431 78 H HA 0.279 4.835 4.556 -0.000 0.000 0.295 78 H C 0.320 175.661 175.328 0.021 0.000 1.038 78 H CA 0.683 56.746 56.048 0.025 0.000 1.360 78 H CB 0.403 30.181 29.762 0.027 0.000 1.433 78 H HN 0.491 nan 8.280 nan 0.000 0.536 79 R N -0.177 120.405 120.500 0.136 0.000 2.643 79 R HA 0.533 4.873 4.340 -0.000 0.000 0.269 79 R C -1.464 174.882 176.300 0.077 0.000 1.037 79 R CA -0.525 55.629 56.100 0.089 0.000 0.894 79 R CB 2.834 33.185 30.300 0.085 0.000 1.238 79 R HN 0.019 nan 8.270 nan 0.000 0.459 80 I N 1.161 121.764 120.570 0.056 0.000 2.611 80 I HA 0.592 4.762 4.170 -0.000 0.000 0.287 80 I C -1.144 175.000 176.117 0.044 0.000 1.184 80 I CA -0.168 61.164 61.300 0.054 0.000 1.054 80 I CB 1.849 39.864 38.000 0.025 0.000 1.257 80 I HN 0.769 nan 8.210 nan 0.000 0.435 81 G N 4.868 113.702 108.800 0.057 0.000 2.658 81 G HA2 0.887 4.846 3.960 -0.000 0.000 0.292 81 G HA3 0.887 4.846 3.960 -0.000 0.000 0.292 81 G C -1.806 173.126 174.900 0.054 0.000 1.320 81 G CA -0.536 44.592 45.100 0.046 0.000 0.933 81 G HN 0.833 nan 8.290 nan 0.000 0.476 82 A N -0.214 122.631 122.820 0.042 0.000 2.435 82 A HA 0.768 5.088 4.320 -0.000 0.000 0.304 82 A C -1.478 176.130 177.584 0.040 0.000 1.064 82 A CA -0.499 51.566 52.037 0.046 0.000 0.727 82 A CB 2.174 21.193 19.000 0.032 0.000 1.284 82 A HN 0.920 nan 8.150 nan 0.000 0.415 83 D N 0.705 121.133 120.400 0.046 0.000 2.358 83 D HA 0.493 5.133 4.640 -0.000 0.000 0.253 83 D C 0.762 177.085 176.300 0.038 0.000 1.288 83 D CA 0.811 54.834 54.000 0.038 0.000 0.950 83 D CB 0.493 41.315 40.800 0.037 0.000 1.197 83 D HN 1.582 nan 8.370 nan 0.000 0.550 84 G N 2.770 111.588 108.800 0.030 0.000 2.574 84 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.301 84 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.301 84 G C 1.211 176.130 174.900 0.032 0.000 1.166 84 G CA 0.727 45.843 45.100 0.027 0.000 0.971 84 G HN 1.360 nan 8.290 nan 0.000 0.542 85 A N 0.649 123.490 122.820 0.036 0.000 2.169 85 A HA 0.692 5.012 4.320 -0.000 0.000 0.212 85 A C 1.557 179.180 177.584 0.064 0.000 1.153 85 A CA 1.891 53.953 52.037 0.042 0.000 0.756 85 A CB -0.504 18.520 19.000 0.039 0.000 0.813 85 A HN 2.284 nan 8.150 nan 0.000 0.471 86 A N -0.128 122.735 122.820 0.072 0.000 2.331 86 A HA 0.585 4.904 4.320 -0.000 0.000 0.283 86 A C -0.477 177.175 177.584 0.113 0.000 1.142 86 A CA -0.229 51.870 52.037 0.103 0.000 0.812 86 A CB 0.653 19.710 19.000 0.095 0.000 1.074 86 A HN 0.403 nan 8.150 nan 0.000 0.497 87 V N 3.455 123.472 119.914 0.171 0.000 2.531 87 V HA 0.441 4.561 4.120 -0.000 0.000 0.301 87 V C -0.797 175.463 176.094 0.277 0.000 1.034 87 V CA -0.323 62.081 62.300 0.175 0.000 0.865 87 V CB 1.298 33.191 31.823 0.117 0.000 0.995 87 V HN 0.763 nan 8.190 nan 0.000 0.424 88 L N 4.147 125.496 121.223 0.210 0.000 2.334 88 L HA 0.874 5.214 4.340 -0.000 0.000 0.273 88 L C 0.310 177.315 176.870 0.226 0.000 1.013 88 L CA -0.111 54.868 54.840 0.233 0.000 0.816 88 L CB 2.343 44.491 42.059 0.148 0.000 1.278 88 L HN 0.846 nan 8.230 nan 0.000 0.431 89 T N -1.933 112.791 114.554 0.282 0.000 2.893 89 T HA 0.576 4.926 4.350 -0.000 0.000 0.293 89 T C -0.789 174.049 174.700 0.229 0.000 1.027 89 T CA -0.818 61.430 62.100 0.246 0.000 0.988 89 T CB 1.914 70.974 68.868 0.319 0.000 1.043 89 T HN 0.610 nan 8.240 nan 0.000 0.461 90 E N 2.208 122.520 120.200 0.187 0.000 2.129 90 E HA 0.469 4.819 4.350 -0.000 0.000 0.268 90 E C -0.597 176.150 176.600 0.246 0.000 0.900 90 E CA -0.825 55.703 56.400 0.213 0.000 0.755 90 E CB 0.791 30.588 29.700 0.162 0.000 1.117 90 E HN 0.647 nan 8.360 nan 0.000 0.410 91 R N 2.228 122.900 120.500 0.286 0.000 2.855 91 R HA 0.515 4.854 4.340 -0.000 0.000 0.266 91 R C -0.976 175.470 176.300 0.244 0.000 1.034 91 R CA -1.023 55.166 56.100 0.148 0.000 0.944 91 R CB 2.008 32.376 30.300 0.113 0.000 1.219 91 R HN 0.307 nan 8.270 nan 0.000 0.474 92 T N 1.114 115.709 114.554 0.068 0.000 2.786 92 T HA 0.316 4.665 4.350 -0.000 0.000 0.283 92 T C -1.031 173.597 174.700 -0.119 0.000 0.992 92 T CA -0.668 61.481 62.100 0.082 0.000 0.954 92 T CB 1.278 70.261 68.868 0.190 0.000 0.934 92 T HN 0.355 nan 8.240 nan 0.000 0.440 93 D N 1.616 121.813 120.400 -0.338 0.000 2.326 93 D HA 0.783 5.422 4.640 -0.000 0.000 0.248 93 D C -0.610 175.336 176.300 -0.590 0.000 1.001 93 D CA -0.373 53.347 54.000 -0.468 0.000 0.961 93 D CB 1.632 42.073 40.800 -0.599 0.000 1.183 93 D HN 0.683 nan 8.370 nan 0.000 0.502 94 A N 0.942 123.587 122.820 -0.293 0.000 2.455 94 A HA 0.643 4.963 4.320 -0.000 0.000 0.300 94 A C -1.330 176.306 177.584 0.086 0.000 1.040 94 A CA -0.642 51.323 52.037 -0.121 0.000 0.697 94 A CB 0.831 19.800 19.000 -0.053 0.000 1.265 94 A HN 0.467 nan 8.150 nan 0.000 0.407 95 L N 2.276 123.628 121.223 0.216 0.000 2.309 95 L HA 0.602 4.942 4.340 -0.000 0.000 0.282 95 L C -0.908 176.005 176.870 0.071 0.000 1.036 95 L CA -0.459 54.498 54.840 0.196 0.000 0.806 95 L CB 1.506 43.706 42.059 0.235 0.000 1.220 95 L HN 0.602 nan 8.230 nan 0.000 0.429 96 I N 4.441 125.006 120.570 -0.008 0.000 2.439 96 I HA 0.385 4.555 4.170 -0.000 0.000 0.285 96 I C -0.662 175.417 176.117 -0.064 0.000 1.021 96 I CA -0.091 61.186 61.300 -0.039 0.000 1.091 96 I CB 1.891 39.858 38.000 -0.055 0.000 1.242 96 I HN 0.409 nan 8.210 nan 0.000 0.439 97 I N 6.090 126.635 120.570 -0.040 0.000 2.466 97 I HA 0.531 4.701 4.170 -0.000 0.000 0.279 97 I C 1.006 177.103 176.117 -0.034 0.000 1.033 97 I CA -0.267 61.009 61.300 -0.041 0.000 1.123 97 I CB 1.159 39.142 38.000 -0.028 0.000 1.237 97 I HN 0.839 nan 8.210 nan 0.000 0.460 98 G N 7.667 116.445 108.800 -0.037 0.000 2.660 98 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.321 98 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.321 98 G C -1.170 173.713 174.900 -0.028 0.000 1.246 98 G CA 0.460 45.542 45.100 -0.030 0.000 1.000 98 G HN 0.513 nan 8.290 nan 0.000 0.550 99 P HA 0.257 nan 4.420 nan 0.000 0.240 99 P C 0.754 178.041 177.300 -0.022 0.000 1.190 99 P CA 0.341 63.428 63.100 -0.022 0.000 0.781 99 P CB 0.098 31.787 31.700 -0.019 0.000 0.931 100 L N 1.455 122.665 121.223 -0.023 0.000 2.315 100 L HA 0.267 4.607 4.340 -0.000 0.000 0.283 100 L C 0.258 177.117 176.870 -0.018 0.000 1.089 100 L CA -0.343 54.484 54.840 -0.022 0.000 0.833 100 L CB -0.042 42.002 42.059 -0.024 0.000 1.170 100 L HN -0.174 nan 8.230 nan 0.000 0.442 101 R N 4.719 125.211 120.500 -0.014 0.000 2.393 101 R HA 0.639 4.979 4.340 -0.000 0.000 0.315 101 R C -1.866 174.441 176.300 0.011 0.000 0.952 101 R CA -0.654 55.445 56.100 -0.002 0.000 0.842 101 R CB 1.403 31.699 30.300 -0.007 0.000 1.163 101 R HN 0.527 nan 8.270 nan 0.000 0.450 102 V N 5.006 124.948 119.914 0.047 0.000 2.350 102 V HA 0.282 4.401 4.120 -0.000 0.000 0.285 102 V C -0.304 175.905 176.094 0.192 0.000 1.014 102 V CA -0.630 61.723 62.300 0.089 0.000 0.831 102 V CB 1.346 33.209 31.823 0.067 0.000 1.000 102 V HN 0.775 nan 8.190 nan 0.000 0.433 103 Q N 4.413 124.298 119.800 0.141 0.000 2.274 103 Q HA 0.839 5.179 4.340 -0.000 0.000 0.260 103 Q C -1.397 174.712 176.000 0.182 0.000 0.974 103 Q CA -0.613 55.231 55.803 0.069 0.000 0.876 103 Q CB 2.116 30.861 28.738 0.012 0.000 1.297 103 Q HN 0.746 nan 8.270 nan 0.000 0.446 104 F N 0.125 120.064 119.950 -0.019 0.000 2.708 104 F HA 0.472 4.999 4.527 -0.000 0.000 0.309 104 F C -1.348 174.488 175.800 0.060 0.000 1.120 104 F CA -1.455 56.508 58.000 -0.061 0.000 0.978 104 F CB 0.421 39.291 39.000 -0.217 0.000 1.283 104 F HN 0.559 nan 8.300 nan 0.000 0.439 105 W N 2.030 123.462 121.300 0.219 0.000 2.170 105 W HA 0.696 5.356 4.660 -0.000 0.000 0.336 105 W C -1.809 174.898 176.519 0.315 0.000 1.283 105 W CA -1.034 56.427 57.345 0.194 0.000 1.224 105 W CB 0.693 30.268 29.460 0.191 0.000 1.132 105 W HN 0.490 nan 8.180 nan 0.000 0.571 106 V N 3.403 123.699 119.914 0.637 0.000 2.760 106 V HA 0.230 4.349 4.120 -0.000 0.000 0.309 106 V C -0.589 175.889 176.094 0.640 0.000 1.077 106 V CA -0.735 61.953 62.300 0.646 0.000 0.910 106 V CB 1.573 33.667 31.823 0.452 0.000 1.008 106 V HN 0.736 nan 8.190 nan 0.000 0.424 107 C N 3.730 123.437 119.300 0.678 0.000 2.264 107 C HA 0.798 5.258 4.460 -0.000 0.000 0.324 107 C C 0.872 176.156 174.990 0.490 0.000 1.267 107 C CA -0.660 58.639 59.018 0.468 0.000 1.618 107 C CB 0.242 28.170 27.740 0.313 0.000 2.278 107 C HN 1.071 nan 8.230 nan 0.000 0.499 108 G N 2.059 111.114 108.800 0.424 0.000 2.416 108 G HA2 0.589 4.548 3.960 -0.000 0.000 0.324 108 G HA3 0.589 4.548 3.960 -0.000 0.000 0.324 108 G C -0.688 174.358 174.900 0.243 0.000 1.194 108 G CA -0.208 45.095 45.100 0.338 0.000 0.922 108 G HN 0.988 nan 8.290 nan 0.000 0.467 109 V N 1.474 121.439 119.914 0.084 0.000 2.459 109 V HA 0.909 5.029 4.120 -0.000 0.000 0.295 109 V C -1.263 174.764 176.094 -0.111 0.000 1.029 109 V CA -1.102 61.266 62.300 0.113 0.000 0.874 109 V CB 0.934 32.882 31.823 0.209 0.000 0.985 109 V HN 0.452 nan 8.190 nan 0.000 0.438 110 F N 2.596 122.658 119.950 0.187 0.000 2.577 110 F HA 0.727 5.254 4.527 -0.000 0.000 0.318 110 F C 0.158 176.014 175.800 0.094 0.000 1.065 110 F CA -0.659 57.426 58.000 0.143 0.000 0.929 110 F CB 2.251 41.296 39.000 0.075 0.000 1.237 110 F HN 0.535 nan 8.300 nan 0.000 0.468 111 E N 0.985 121.337 120.200 0.253 0.000 2.210 111 E HA 0.581 4.930 4.350 -0.000 0.000 0.266 111 E C -1.591 175.078 176.600 0.115 0.000 0.883 111 E CA -0.843 55.650 56.400 0.154 0.000 0.761 111 E CB 2.573 32.338 29.700 0.109 0.000 1.156 111 E HN 0.456 nan 8.360 nan 0.000 0.412 112 V N 2.088 122.046 119.914 0.074 0.000 2.540 112 V HA 0.628 4.748 4.120 -0.000 0.000 0.302 112 V C -1.570 174.537 176.094 0.021 0.000 1.035 112 V CA -0.480 61.838 62.300 0.030 0.000 0.873 112 V CB 1.925 33.745 31.823 -0.005 0.000 0.992 112 V HN 0.725 nan 8.190 nan 0.000 0.428 113 D N 3.937 124.344 120.400 0.011 0.000 2.542 113 D HA 0.459 5.099 4.640 -0.000 0.000 0.252 113 D C -0.359 175.942 176.300 0.001 0.000 1.222 113 D CA 0.086 54.092 54.000 0.010 0.000 0.895 113 D CB 1.374 42.184 40.800 0.016 0.000 1.207 113 D HN 0.749 nan 8.370 nan 0.000 0.558 114 D N 3.313 123.713 120.400 0.000 0.000 2.746 114 D HA -0.117 4.523 4.640 -0.000 0.000 0.236 114 D C 1.162 177.457 176.300 -0.010 0.000 1.129 114 D CA 1.824 55.822 54.000 -0.003 0.000 0.691 114 D CB -1.108 39.692 40.800 -0.000 0.000 1.077 114 D HN 0.922 nan 8.370 nan 0.000 0.432 115 G N -0.906 107.885 108.800 -0.015 0.000 2.220 115 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.269 115 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.269 115 G C 0.336 175.215 174.900 -0.036 0.000 0.977 115 G CA 0.647 45.732 45.100 -0.025 0.000 0.634 115 G HN 0.462 nan 8.290 nan 0.000 0.539 116 R N -0.049 120.432 120.500 -0.031 0.000 2.460 116 R HA 0.582 4.922 4.340 -0.000 0.000 0.303 116 R C 0.241 176.511 176.300 -0.049 0.000 0.968 116 R CA -0.950 55.124 56.100 -0.044 0.000 0.889 116 R CB 1.218 31.503 30.300 -0.025 0.000 1.123 116 R HN 0.271 nan 8.270 nan 0.000 0.455 117 I N 2.273 122.786 120.570 -0.094 0.000 2.452 117 I HA -0.020 4.150 4.170 -0.000 0.000 0.287 117 I C 1.578 177.689 176.117 -0.010 0.000 1.079 117 I CA 0.325 61.582 61.300 -0.071 0.000 1.387 117 I CB 1.068 38.943 38.000 -0.209 0.000 1.404 117 I HN 0.730 nan 8.210 nan 0.000 0.522 118 T N 3.485 118.065 114.554 0.043 0.000 2.990 118 T HA 0.265 4.615 4.350 -0.000 0.000 0.250 118 T C 0.040 174.795 174.700 0.091 0.000 1.041 118 T CA -0.102 62.032 62.100 0.056 0.000 1.010 118 T CB 0.285 69.180 68.868 0.046 0.000 1.003 118 T HN 0.307 nan 8.240 nan 0.000 0.499 119 L N 0.825 122.125 121.223 0.129 0.000 2.408 119 L HA 0.755 5.095 4.340 -0.000 0.000 0.268 119 L C -2.327 174.687 176.870 0.239 0.000 0.986 119 L CA -0.963 53.968 54.840 0.152 0.000 0.820 119 L CB 2.289 44.414 42.059 0.110 0.000 1.303 119 L HN 0.359 nan 8.230 nan 0.000 0.411 120 W N 6.594 127.884 121.300 -0.017 0.000 2.728 120 W HA 0.548 5.208 4.660 -0.000 0.000 0.324 120 W C -1.549 174.920 176.519 -0.085 0.000 1.012 120 W CA -1.024 56.231 57.345 -0.149 0.000 1.279 120 W CB 0.938 30.395 29.460 -0.006 0.000 1.289 120 W HN 0.662 nan 8.180 nan 0.000 0.418 121 R N 4.768 125.230 120.500 -0.063 0.000 2.371 121 R HA 0.298 4.638 4.340 -0.000 0.000 0.312 121 R C -1.219 175.010 176.300 -0.119 0.000 0.980 121 R CA -0.330 55.673 56.100 -0.163 0.000 0.867 121 R CB 0.665 30.888 30.300 -0.129 0.000 1.163 121 R HN 0.225 nan 8.270 nan 0.000 0.492 122 D N 3.319 123.635 120.400 -0.141 0.000 2.232 122 D HA 0.190 4.830 4.640 -0.000 0.000 0.242 122 D C -0.977 175.300 176.300 -0.038 0.000 1.093 122 D CA 0.169 54.237 54.000 0.114 0.000 0.845 122 D CB 0.942 41.922 40.800 0.299 0.000 1.124 122 D HN 0.357 nan 8.370 nan 0.000 0.467 123 Y N 2.217 122.607 120.300 0.151 0.000 2.360 123 Y HA 0.518 5.067 4.550 -0.000 0.000 0.337 123 Y C 0.112 176.117 175.900 0.175 0.000 1.039 123 Y CA -0.847 57.270 58.100 0.028 0.000 1.109 123 Y CB 0.995 39.563 38.460 0.180 0.000 1.201 123 Y HN 0.263 nan 8.280 nan 0.000 0.458 124 F N -1.043 118.985 119.950 0.130 0.000 2.831 124 F HA 0.599 5.126 4.527 -0.000 0.000 0.318 124 F C -1.802 173.772 175.800 -0.377 0.000 1.174 124 F CA -1.408 56.354 58.000 -0.397 0.000 0.918 124 F CB 1.327 40.157 39.000 -0.283 0.000 1.364 124 F HN 0.237 nan 8.300 nan 0.000 0.475 125 D N 0.539 120.710 120.400 -0.383 0.000 2.391 125 D HA 0.397 5.037 4.640 -0.000 0.000 0.245 125 D C 0.728 177.058 176.300 0.050 0.000 1.069 125 D CA -0.595 53.374 54.000 -0.050 0.000 0.831 125 D CB 2.220 43.082 40.800 0.105 0.000 1.204 125 D HN 0.709 nan 8.370 nan 0.000 0.503 126 V N 3.582 123.592 119.914 0.161 0.000 2.407 126 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 126 V C 1.933 178.136 176.094 0.181 0.000 1.055 126 V CA 1.506 63.889 62.300 0.138 0.000 1.049 126 V CB -1.343 30.600 31.823 0.201 0.000 0.662 126 V HN 0.697 nan 8.190 nan 0.000 0.455 127 Y N 2.621 122.985 120.300 0.106 0.000 2.145 127 Y HA -0.030 4.520 4.550 -0.000 0.000 0.286 127 Y C 1.578 177.583 175.900 0.176 0.000 1.145 127 Y CA 1.146 59.338 58.100 0.153 0.000 1.148 127 Y CB -0.728 37.815 38.460 0.139 0.000 0.981 127 Y HN 0.579 nan 8.280 nan 0.000 0.507 131 K N 0.875 121.163 120.400 -0.186 0.000 2.097 131 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 131 K C 2.022 178.496 176.600 -0.209 0.000 1.049 131 K CA 1.514 57.647 56.287 -0.257 0.000 0.933 131 K CB -0.728 31.623 32.500 -0.249 0.000 0.717 131 K HN 0.466 nan 8.250 nan 0.000 0.442 132 G N 1.599 110.317 108.800 -0.137 0.000 2.422 132 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 132 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 132 G C 1.450 176.286 174.900 -0.108 0.000 1.146 132 G CA 0.476 45.536 45.100 -0.066 0.000 0.769 132 G HN 0.156 nan 8.290 nan 0.000 0.547 133 L N 0.291 121.406 121.223 -0.180 0.000 2.017 133 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 133 L C 2.741 179.470 176.870 -0.235 0.000 1.073 133 L CA 1.439 56.160 54.840 -0.198 0.000 0.745 133 L CB -0.462 41.464 42.059 -0.221 0.000 0.894 133 L HN 0.205 nan 8.230 nan 0.000 0.432 134 L N -0.798 120.205 121.223 -0.366 0.000 2.012 134 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 134 L C 2.852 179.620 176.870 -0.169 0.000 1.073 134 L CA 1.276 55.932 54.840 -0.307 0.000 0.748 134 L CB -0.600 41.234 42.059 -0.376 0.000 0.891 134 L HN 0.269 nan 8.230 nan 0.000 0.431 135 R N 0.146 120.561 120.500 -0.143 0.000 2.105 135 R HA -0.142 4.197 4.340 -0.000 0.000 0.239 135 R C 2.121 178.382 176.300 -0.065 0.000 1.135 135 R CA 1.608 57.658 56.100 -0.083 0.000 0.967 135 R CB -0.806 29.456 30.300 -0.063 0.000 0.861 135 R HN 0.472 nan 8.270 nan 0.000 0.442 136 G N 0.537 109.295 108.800 -0.070 0.000 2.402 136 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 136 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 136 G C 1.659 176.528 174.900 -0.052 0.000 1.162 136 G CA 0.284 45.354 45.100 -0.050 0.000 0.777 136 G HN 0.250 nan 8.290 nan 0.000 0.539 137 L N 0.226 121.407 121.223 -0.070 0.000 2.056 137 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 137 L C 2.975 179.817 176.870 -0.048 0.000 1.078 137 L CA 0.336 55.140 54.840 -0.059 0.000 0.749 137 L CB -0.479 41.536 42.059 -0.073 0.000 0.901 137 L HN 0.071 nan 8.230 nan 0.000 0.433 138 V N 0.281 120.163 119.914 -0.053 0.000 2.343 138 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 138 V C 2.762 178.838 176.094 -0.029 0.000 1.051 138 V CA 1.836 64.112 62.300 -0.039 0.000 1.036 138 V CB -0.880 30.919 31.823 -0.040 0.000 0.654 138 V HN 0.489 nan 8.190 nan 0.000 0.451 139 A N -0.512 122.289 122.820 -0.030 0.000 2.024 139 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 139 A C 2.069 179.641 177.584 -0.020 0.000 1.164 139 A CA 1.488 53.511 52.037 -0.023 0.000 0.643 139 A CB -0.514 18.472 19.000 -0.022 0.000 0.806 139 A HN 0.419 nan 8.150 nan 0.000 0.451 140 L N -1.068 120.142 121.223 -0.023 0.000 2.191 140 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 140 L C 2.263 179.124 176.870 -0.016 0.000 1.103 140 L CA 1.370 56.198 54.840 -0.020 0.000 0.769 140 L CB -0.337 41.709 42.059 -0.022 0.000 0.908 140 L HN 0.239 nan 8.230 nan 0.000 0.438 141 V N -2.403 117.501 119.914 -0.016 0.000 3.048 141 V HA 0.127 4.247 4.120 -0.000 0.000 0.241 141 V C 0.402 176.490 176.094 -0.011 0.000 1.129 141 V CA 0.186 62.478 62.300 -0.013 0.000 1.128 141 V CB 1.216 33.031 31.823 -0.013 0.000 0.849 141 V HN -0.046 nan 8.190 nan 0.000 0.475 142 V N 2.923 122.830 119.914 -0.012 0.000 2.250 142 V HA 0.342 4.462 4.120 -0.000 0.000 0.268 142 V C -2.613 173.474 176.094 -0.011 0.000 1.043 142 V CA -1.609 60.684 62.300 -0.010 0.000 0.814 142 V CB 0.723 32.540 31.823 -0.010 0.000 1.072 142 V HN 0.336 nan 8.190 nan 0.000 0.451 143 P HA 0.183 nan 4.420 nan 0.000 0.258 143 P C 0.009 177.303 177.300 -0.009 0.000 1.563 143 P CA 0.950 64.044 63.100 -0.011 0.000 1.241 143 P CB 0.387 32.081 31.700 -0.010 0.000 1.811 144 S N 0.000 115.695 115.700 -0.009 0.000 2.498 144 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 144 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 144 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517