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 2e2h_1_E DATA FIRST_RESID 3 DATA SEQUENCE QENERNISRL WRAFRTVKEM VKDRGYFITQ EEVELPLEDF KAKYCDXXXR DATA SEQUENCE PQRKMMSFQA NPTEESISKF PDMGSLWVEF XXXXXXXXXX XXTFVIHIQE DATA SEQUENCE KNFQTGIFVX XXXXTPSAMK LVPSIPPATI ETFNEAALVV NITHHELVPK DATA SEQUENCE HIRLSSDEKR ELLKRYRLKE SQLPRIQRAD PVALYLGLKR GEVVKIIRKS DATA SEQUENCE ETSGRYASYR ICM 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.004 176.000 0.006 0.000 1.003 3 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 3 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 4 E N 0.239 120.444 120.200 0.008 0.000 2.467 4 E HA 0.199 4.548 4.350 -0.000 0.000 0.321 4 E C -0.487 176.121 176.600 0.013 0.000 1.388 4 E CA 0.454 56.861 56.400 0.012 0.000 1.508 4 E CB -0.547 29.160 29.700 0.011 0.000 1.250 4 E HN 0.557 nan 8.360 nan 0.000 0.500 5 N N 0.679 119.388 118.700 0.014 0.000 1.952 5 N HA -0.012 4.728 4.740 -0.000 0.000 0.231 5 N C 0.765 176.287 175.510 0.020 0.000 1.378 5 N CA -0.035 53.024 53.050 0.016 0.000 0.828 5 N CB 0.387 38.879 38.487 0.008 0.000 1.097 5 N HN 0.167 nan 8.380 nan 0.000 0.476 6 E N 0.955 121.166 120.200 0.017 0.000 2.152 6 E HA 0.061 4.411 4.350 -0.000 0.000 0.192 6 E C 1.303 177.925 176.600 0.038 0.000 0.983 6 E CA 0.723 57.134 56.400 0.018 0.000 0.818 6 E CB 0.241 29.945 29.700 0.007 0.000 0.758 6 E HN 0.331 nan 8.360 nan 0.000 0.467 7 R N -0.040 120.484 120.500 0.040 0.000 2.161 7 R HA 0.083 4.423 4.340 -0.000 0.000 0.213 7 R C 1.998 178.337 176.300 0.064 0.000 1.055 7 R CA 0.421 56.555 56.100 0.056 0.000 0.996 7 R CB -0.196 30.131 30.300 0.044 0.000 0.901 7 R HN 0.179 nan 8.270 nan 0.000 0.456 8 N N 0.534 119.265 118.700 0.052 0.000 2.443 8 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 8 N C 1.363 176.918 175.510 0.076 0.000 1.037 8 N CA 0.482 53.563 53.050 0.052 0.000 0.896 8 N CB 0.178 38.686 38.487 0.036 0.000 0.959 8 N HN 0.089 nan 8.380 nan 0.000 0.442 9 I N -1.026 119.600 120.570 0.093 0.000 3.616 9 I HA 0.058 4.227 4.170 -0.000 0.000 0.296 9 I C 2.021 178.269 176.117 0.218 0.000 1.226 9 I CA 0.522 61.909 61.300 0.146 0.000 1.394 9 I CB -0.254 37.815 38.000 0.116 0.000 1.171 9 I HN -0.155 nan 8.210 nan 0.000 0.442 10 S N 0.705 116.515 115.700 0.182 0.000 2.400 10 S HA -0.196 4.274 4.470 -0.000 0.000 0.232 10 S C 2.208 176.967 174.600 0.265 0.000 1.025 10 S CA 1.633 59.991 58.200 0.262 0.000 0.993 10 S CB -0.281 63.026 63.200 0.178 0.000 0.808 10 S HN 0.505 nan 8.310 nan 0.000 0.478 11 R N -0.468 120.126 120.500 0.156 0.000 2.161 11 R HA 0.184 4.524 4.340 -0.000 0.000 0.213 11 R C 1.534 177.889 176.300 0.091 0.000 1.055 11 R CA 0.609 56.765 56.100 0.093 0.000 0.996 11 R CB -0.184 30.152 30.300 0.060 0.000 0.901 11 R HN 0.294 nan 8.270 nan 0.000 0.456 12 L N -0.293 121.018 121.223 0.146 0.000 2.591 12 L HA 0.040 4.380 4.340 -0.000 0.000 0.228 12 L C 1.177 178.165 176.870 0.198 0.000 1.133 12 L CA 0.640 55.577 54.840 0.162 0.000 0.880 12 L CB 0.012 42.171 42.059 0.166 0.000 1.033 12 L HN 0.244 nan 8.230 nan 0.000 0.450 13 W N -0.581 120.699 121.300 -0.034 0.000 2.630 13 W HA 0.056 4.716 4.660 -0.000 0.000 0.275 13 W C 2.162 178.540 176.519 -0.235 0.000 1.192 13 W CA 0.489 57.657 57.345 -0.295 0.000 1.410 13 W CB 0.046 29.405 29.460 -0.168 0.000 1.075 13 W HN -0.122 nan 8.180 nan 0.000 0.581 14 R N 0.660 120.940 120.500 -0.367 0.000 2.148 14 R HA -0.028 4.312 4.340 -0.000 0.000 0.227 14 R C 2.327 178.444 176.300 -0.306 0.000 1.103 14 R CA 1.092 56.867 56.100 -0.542 0.000 0.983 14 R CB -0.725 29.374 30.300 -0.335 0.000 0.874 14 R HN 0.233 nan 8.270 nan 0.000 0.451 15 A N 1.476 124.218 122.820 -0.131 0.000 1.869 15 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 15 A C 1.886 179.506 177.584 0.061 0.000 1.203 15 A CA 1.484 53.515 52.037 -0.011 0.000 0.638 15 A CB -0.746 18.320 19.000 0.110 0.000 0.831 15 A HN 0.244 nan 8.150 nan 0.000 0.450 16 F N 0.222 120.079 119.950 -0.154 0.000 2.075 16 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 16 F C 2.421 178.101 175.800 -0.199 0.000 1.113 16 F CA 1.670 59.591 58.000 -0.133 0.000 1.218 16 F CB -0.786 38.041 39.000 -0.288 0.000 0.984 16 F HN 0.300 nan 8.300 nan 0.000 0.472 17 R N -0.503 119.858 120.500 -0.231 0.000 2.178 17 R HA -0.229 4.111 4.340 -0.000 0.000 0.257 17 R C 1.938 178.090 176.300 -0.247 0.000 1.163 17 R CA 2.429 58.337 56.100 -0.321 0.000 0.981 17 R CB -0.625 29.371 30.300 -0.508 0.000 0.878 17 R HN 0.306 nan 8.270 nan 0.000 0.454 18 T N -0.098 114.325 114.554 -0.217 0.000 2.732 18 T HA -0.057 4.292 4.350 -0.000 0.000 0.261 18 T C 1.864 176.487 174.700 -0.127 0.000 1.040 18 T CA 1.352 63.356 62.100 -0.161 0.000 1.145 18 T CB -0.180 68.597 68.868 -0.151 0.000 0.866 18 T HN 0.070 nan 8.240 nan 0.000 0.427 19 V N 2.176 122.002 119.914 -0.146 0.000 2.324 19 V HA -0.224 3.895 4.120 -0.000 0.000 0.250 19 V C 2.600 178.589 176.094 -0.174 0.000 1.060 19 V CA 1.489 63.689 62.300 -0.166 0.000 1.042 19 V CB -0.598 31.166 31.823 -0.098 0.000 0.650 19 V HN 0.410 nan 8.190 nan 0.000 0.450 20 K N 0.266 120.533 120.400 -0.222 0.000 2.001 20 K HA -0.249 4.071 4.320 -0.000 0.000 0.214 20 K C 2.135 178.678 176.600 -0.095 0.000 1.050 20 K CA 1.996 58.177 56.287 -0.175 0.000 0.934 20 K CB -0.501 31.855 32.500 -0.241 0.000 0.718 20 K HN 0.563 nan 8.250 nan 0.000 0.443 21 E N 0.618 120.775 120.200 -0.073 0.000 2.130 21 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 21 E C 2.031 178.625 176.600 -0.010 0.000 0.998 21 E CA 1.280 57.688 56.400 0.014 0.000 0.806 21 E CB -0.080 29.678 29.700 0.097 0.000 0.738 21 E HN 0.254 nan 8.360 nan 0.000 0.459 22 M N 0.205 119.724 119.600 -0.135 0.000 2.064 22 M HA -0.153 4.327 4.480 -0.000 0.000 0.260 22 M C 2.194 178.292 176.300 -0.338 0.000 1.073 22 M CA 1.381 56.396 55.300 -0.476 0.000 1.124 22 M CB 0.046 32.283 32.600 -0.605 0.000 1.326 22 M HN 0.035 nan 8.290 nan 0.000 0.410 23 V N 1.631 121.443 119.914 -0.171 0.000 2.594 23 V HA -0.275 3.845 4.120 -0.000 0.000 0.253 23 V C 2.270 178.378 176.094 0.024 0.000 1.069 23 V CA 2.125 64.421 62.300 -0.007 0.000 1.082 23 V CB -1.221 30.659 31.823 0.096 0.000 0.680 23 V HN 0.585 nan 8.190 nan 0.000 0.469 24 K N -0.044 120.343 120.400 -0.021 0.000 2.167 24 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 24 K C 1.349 177.898 176.600 -0.084 0.000 1.052 24 K CA 1.752 58.030 56.287 -0.015 0.000 0.956 24 K CB -0.199 32.303 32.500 0.002 0.000 0.735 24 K HN 0.307 nan 8.250 nan 0.000 0.451 25 D N 0.534 120.862 120.400 -0.120 0.000 2.348 25 D HA 0.019 4.659 4.640 -0.000 0.000 0.211 25 D C 1.655 177.823 176.300 -0.220 0.000 0.998 25 D CA 0.267 54.196 54.000 -0.118 0.000 0.873 25 D CB 0.209 40.997 40.800 -0.020 0.000 0.925 25 D HN 0.162 nan 8.370 nan 0.000 0.524 26 R N 0.042 120.341 120.500 -0.335 0.000 2.148 26 R HA 0.086 4.426 4.340 -0.000 0.000 0.223 26 R C 1.036 176.962 176.300 -0.624 0.000 1.088 26 R CA 0.915 56.730 56.100 -0.475 0.000 0.985 26 R CB 0.019 29.995 30.300 -0.540 0.000 0.880 26 R HN 0.185 nan 8.270 nan 0.000 0.451 27 G N -0.034 108.436 108.800 -0.550 0.000 2.468 27 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.143 27 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.143 27 G C -0.502 174.149 174.900 -0.414 0.000 1.065 27 G CA -0.602 44.236 45.100 -0.436 0.000 0.776 27 G HN 0.264 nan 8.290 nan 0.000 0.486 28 Y N -1.756 118.526 120.300 -0.030 0.000 2.833 28 Y HA 0.771 5.321 4.550 -0.000 0.000 0.319 28 Y C 0.996 176.923 175.900 0.045 0.000 1.254 28 Y CA -1.659 56.464 58.100 0.039 0.000 1.138 28 Y CB 0.793 39.293 38.460 0.067 0.000 1.352 28 Y HN 0.093 nan 8.280 nan 0.000 0.546 29 F N 0.490 120.579 119.950 0.232 0.000 2.110 29 F HA 0.374 4.901 4.527 -0.000 0.000 0.267 29 F C -0.211 175.650 175.800 0.103 0.000 1.141 29 F CA 0.424 58.504 58.000 0.132 0.000 1.197 29 F CB 0.116 39.182 39.000 0.110 0.000 1.674 29 F HN 0.218 nan 8.300 nan 0.000 0.512 30 I N -0.456 120.374 120.570 0.433 0.000 7.674 30 I HA -0.165 4.005 4.170 -0.000 0.000 0.159 30 I C -0.547 175.652 176.117 0.136 0.000 1.844 30 I CA 0.084 61.513 61.300 0.216 0.000 2.037 30 I CB -1.160 36.918 38.000 0.130 0.000 3.693 30 I HN 0.648 nan 8.210 nan 0.000 0.169 31 T N 2.127 116.748 114.554 0.110 0.000 2.949 31 T HA 0.446 4.796 4.350 -0.000 0.000 0.287 31 T C 0.249 174.973 174.700 0.041 0.000 1.034 31 T CA -0.704 61.439 62.100 0.072 0.000 1.018 31 T CB 2.136 71.055 68.868 0.085 0.000 1.135 31 T HN 0.715 nan 8.240 nan 0.000 0.532 32 Q N -0.476 119.344 119.800 0.033 0.000 2.329 32 Q HA 0.069 4.409 4.340 -0.000 0.000 0.208 32 Q C 1.287 177.306 176.000 0.031 0.000 0.934 32 Q CA 0.190 56.008 55.803 0.025 0.000 0.951 32 Q CB 0.047 28.798 28.738 0.022 0.000 1.017 32 Q HN 0.753 nan 8.270 nan 0.000 0.490 33 E N 0.040 120.262 120.200 0.037 0.000 2.102 33 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 33 E C 1.350 177.978 176.600 0.047 0.000 0.971 33 E CA 0.389 56.815 56.400 0.043 0.000 0.821 33 E CB 0.266 29.993 29.700 0.044 0.000 0.777 33 E HN 0.338 nan 8.360 nan 0.000 0.460 34 E N 0.438 120.659 120.200 0.034 0.000 2.204 34 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 34 E C 1.854 178.461 176.600 0.012 0.000 0.989 34 E CA 0.640 57.055 56.400 0.025 0.000 0.824 34 E CB 0.371 30.061 29.700 -0.016 0.000 0.756 34 E HN 0.027 nan 8.360 nan 0.000 0.477 35 V N 0.930 120.840 119.914 -0.005 0.000 2.256 35 V HA -0.142 3.978 4.120 -0.000 0.000 0.240 35 V C 1.137 177.235 176.094 0.006 0.000 1.036 35 V CA 1.350 63.630 62.300 -0.034 0.000 1.008 35 V CB -0.330 31.470 31.823 -0.038 0.000 0.648 35 V HN 0.165 nan 8.190 nan 0.000 0.453 36 E N 1.214 121.435 120.200 0.035 0.000 3.187 36 E HA 0.028 4.378 4.350 -0.000 0.000 0.297 36 E C -0.214 176.462 176.600 0.127 0.000 1.515 36 E CA -0.207 56.236 56.400 0.071 0.000 1.641 36 E CB -0.392 29.344 29.700 0.060 0.000 1.314 36 E HN 0.301 nan 8.360 nan 0.000 0.462 37 L N 1.319 122.648 121.223 0.177 0.000 2.283 37 L HA 0.294 4.633 4.340 -0.000 0.000 0.287 37 L C -2.419 174.669 176.870 0.364 0.000 1.073 37 L CA -1.881 53.106 54.840 0.245 0.000 0.822 37 L CB 0.480 42.706 42.059 0.279 0.000 1.186 37 L HN -0.087 nan 8.230 nan 0.000 0.436 38 P HA -0.085 nan 4.420 nan 0.000 0.269 38 P C 0.449 177.686 177.300 -0.106 0.000 1.211 38 P CA -0.234 62.935 63.100 0.116 0.000 0.781 38 P CB 0.539 32.263 31.700 0.041 0.000 0.877 39 L N 1.698 122.609 121.223 -0.519 0.000 2.291 39 L HA -0.100 4.240 4.340 -0.000 0.000 0.214 39 L C 1.788 178.431 176.870 -0.379 0.000 1.120 39 L CA 1.779 56.059 54.840 -0.934 0.000 0.799 39 L CB -0.965 40.418 42.059 -1.126 0.000 0.925 39 L HN 0.272 nan 8.230 nan 0.000 0.446 40 E N -0.014 120.061 120.200 -0.209 0.000 2.047 40 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 40 E C 1.693 178.258 176.600 -0.058 0.000 0.987 40 E CA 1.624 57.958 56.400 -0.110 0.000 0.799 40 E CB -0.172 29.485 29.700 -0.071 0.000 0.752 40 E HN 0.594 nan 8.360 nan 0.000 0.449 41 D N 0.014 120.408 120.400 -0.011 0.000 2.183 41 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 41 D C 1.576 177.939 176.300 0.105 0.000 0.969 41 D CA 0.347 54.373 54.000 0.044 0.000 0.842 41 D CB -0.370 40.478 40.800 0.080 0.000 0.957 41 D HN 0.096 nan 8.370 nan 0.000 0.484 42 F N 1.196 121.121 119.950 -0.041 0.000 2.365 42 F HA -0.071 4.456 4.527 -0.000 0.000 0.300 42 F C 2.059 177.843 175.800 -0.027 0.000 1.090 42 F CA 0.748 58.759 58.000 0.018 0.000 1.408 42 F CB 0.239 39.254 39.000 0.024 0.000 1.060 42 F HN -0.213 nan 8.300 nan 0.000 0.534 43 K N 0.802 121.157 120.400 -0.075 0.000 2.009 43 K HA -0.110 4.210 4.320 -0.000 0.000 0.210 43 K C 0.781 177.276 176.600 -0.174 0.000 1.049 43 K CA 1.381 57.583 56.287 -0.142 0.000 0.929 43 K CB -0.273 32.168 32.500 -0.098 0.000 0.714 43 K HN 0.185 nan 8.250 nan 0.000 0.440 44 A N 0.663 123.403 122.820 -0.134 0.000 3.158 44 A HA 0.240 4.560 4.320 -0.000 0.000 0.319 44 A C 0.412 177.896 177.584 -0.166 0.000 1.204 44 A CA -0.422 51.530 52.037 -0.141 0.000 0.992 44 A CB 0.302 19.242 19.000 -0.100 0.000 1.110 44 A HN 0.334 nan 8.150 nan 0.000 0.519 45 K N -1.082 119.171 120.400 -0.245 0.000 2.631 45 K HA 0.276 4.596 4.320 -0.000 0.000 0.200 45 K C -0.303 175.922 176.600 -0.625 0.000 1.481 45 K CA 0.480 56.561 56.287 -0.344 0.000 1.087 45 K CB 0.651 33.061 32.500 -0.151 0.000 1.502 45 K HN 0.490 nan 8.250 nan 0.000 0.560 46 Y N -0.733 119.320 120.300 -0.413 0.000 2.779 46 Y HA 0.295 4.845 4.550 -0.000 0.000 0.251 46 Y C 0.061 175.733 175.900 -0.380 0.000 1.145 46 Y CA -0.810 57.043 58.100 -0.411 0.000 1.201 46 Y CB 1.117 39.245 38.460 -0.554 0.000 1.281 46 Y HN 0.048 nan 8.280 nan 0.000 0.563 47 C N -0.455 118.706 119.300 -0.232 0.000 2.924 47 C HA 0.427 4.887 4.460 -0.000 0.000 0.399 47 C C 0.203 175.116 174.990 -0.128 0.000 1.795 47 C CA -0.367 58.538 59.018 -0.188 0.000 1.685 47 C CB 1.034 28.641 27.740 -0.220 0.000 2.218 47 C HN 0.426 nan 8.230 nan 0.000 0.474 53 P HA 0.153 nan 4.420 nan 0.000 0.293 53 P C -0.841 176.412 177.300 -0.079 0.000 1.313 53 P CA -0.450 62.588 63.100 -0.104 0.000 0.787 53 P CB 1.022 32.630 31.700 -0.155 0.000 0.910 54 Q N 2.564 122.320 119.800 -0.072 0.000 2.307 54 Q HA 0.161 4.501 4.340 -0.000 0.000 0.259 54 Q C 1.278 177.231 176.000 -0.078 0.000 0.998 54 Q CA -0.204 55.569 55.803 -0.049 0.000 0.923 54 Q CB 1.053 29.776 28.738 -0.025 0.000 1.196 54 Q HN 0.346 nan 8.270 nan 0.000 0.416 55 R N 2.226 122.687 120.500 -0.065 0.000 2.083 55 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 55 R C 1.490 177.749 176.300 -0.068 0.000 1.137 55 R CA 1.540 57.592 56.100 -0.080 0.000 0.951 55 R CB 0.020 30.344 30.300 0.040 0.000 0.851 55 R HN 0.450 nan 8.270 nan 0.000 0.434 56 K N 0.082 120.476 120.400 -0.010 0.000 2.209 56 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 56 K C 1.093 177.717 176.600 0.040 0.000 1.048 56 K CA 0.899 57.201 56.287 0.024 0.000 0.940 56 K CB 0.027 32.553 32.500 0.044 0.000 0.729 56 K HN 0.052 nan 8.250 nan 0.000 0.451 57 M N 0.788 120.404 119.600 0.026 0.000 2.901 57 M HA 0.229 4.709 4.480 -0.000 0.000 0.294 57 M C 0.056 176.412 176.300 0.092 0.000 1.255 57 M CA 0.021 55.365 55.300 0.074 0.000 1.274 57 M CB 0.425 33.068 32.600 0.072 0.000 1.173 57 M HN 0.104 nan 8.290 nan 0.000 0.525 58 M N -0.795 118.804 119.600 -0.001 0.000 1.893 58 M HA 0.185 4.665 4.480 -0.000 0.000 0.389 58 M C -0.210 176.053 176.300 -0.061 0.000 0.807 58 M CA 0.158 55.306 55.300 -0.254 0.000 1.178 58 M CB 0.926 33.021 32.600 -0.841 0.000 2.351 58 M HN 0.344 nan 8.290 nan 0.000 0.819 59 S N 1.643 117.348 115.700 0.010 0.000 2.580 59 S HA 0.411 4.881 4.470 -0.000 0.000 0.261 59 S C -0.439 174.272 174.600 0.186 0.000 1.366 59 S CA 0.209 58.365 58.200 -0.073 0.000 0.996 59 S CB 0.184 63.254 63.200 -0.216 0.000 0.902 59 S HN 0.391 nan 8.310 nan 0.000 0.566 60 F N -2.129 117.651 119.950 -0.282 0.000 2.765 60 F HA 0.410 4.937 4.527 -0.000 0.000 0.313 60 F C -1.044 174.780 175.800 0.040 0.000 1.136 60 F CA -1.413 56.613 58.000 0.044 0.000 0.952 60 F CB 0.690 39.760 39.000 0.117 0.000 1.268 60 F HN 0.603 nan 8.300 nan 0.000 0.441 61 Q N 2.694 122.782 119.800 0.480 0.000 2.256 61 Q HA 0.858 5.198 4.340 -0.000 0.000 0.232 61 Q C -1.181 174.948 176.000 0.215 0.000 0.965 61 Q CA -0.638 55.387 55.803 0.371 0.000 0.908 61 Q CB 1.990 31.015 28.738 0.479 0.000 1.209 61 Q HN 1.229 nan 8.270 nan 0.000 0.489 62 A N 2.283 125.113 122.820 0.017 0.000 2.374 62 A HA 0.590 4.910 4.320 -0.000 0.000 0.305 62 A C -1.272 176.207 177.584 -0.176 0.000 1.053 62 A CA -0.868 51.129 52.037 -0.067 0.000 0.726 62 A CB 1.403 20.262 19.000 -0.236 0.000 1.229 62 A HN 0.769 nan 8.150 nan 0.000 0.431 63 N N 1.872 120.556 118.700 -0.027 0.000 2.240 63 N HA 0.636 5.376 4.740 -0.000 0.000 0.302 63 N C -3.069 172.607 175.510 0.276 0.000 1.106 63 N CA -1.317 51.768 53.050 0.058 0.000 0.778 63 N CB 2.771 41.325 38.487 0.112 0.000 1.431 63 N HN 0.426 nan 8.380 nan 0.000 0.479 64 P HA 0.108 nan 4.420 nan 0.000 0.278 64 P C -0.258 177.265 177.300 0.371 0.000 1.238 64 P CA -0.163 63.212 63.100 0.459 0.000 0.794 64 P CB 0.282 32.212 31.700 0.382 0.000 0.955 65 T N -1.277 113.366 114.554 0.149 0.000 2.926 65 T HA 0.073 4.423 4.350 -0.000 0.000 0.307 65 T C 1.134 175.865 174.700 0.053 0.000 1.059 65 T CA -0.464 61.571 62.100 -0.107 0.000 1.122 65 T CB 0.270 68.972 68.868 -0.276 0.000 0.972 65 T HN 0.382 nan 8.240 nan 0.000 0.545 66 E N 0.633 120.869 120.200 0.060 0.000 2.515 66 E HA -0.134 4.216 4.350 -0.000 0.000 0.201 66 E C 1.570 178.203 176.600 0.055 0.000 1.071 66 E CA 0.512 56.965 56.400 0.089 0.000 0.880 66 E CB 0.075 29.836 29.700 0.101 0.000 0.828 66 E HN 0.894 nan 8.360 nan 0.000 0.540 67 E N 0.414 120.629 120.200 0.025 0.000 2.170 67 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 67 E C 1.801 178.446 176.600 0.076 0.000 0.981 67 E CA 0.531 56.948 56.400 0.027 0.000 0.830 67 E CB 0.225 29.922 29.700 -0.004 0.000 0.775 67 E HN -0.059 nan 8.360 nan 0.000 0.470 68 S N 0.479 116.250 115.700 0.117 0.000 2.447 68 S HA -0.024 4.446 4.470 -0.000 0.000 0.233 68 S C 1.585 176.330 174.600 0.243 0.000 1.006 68 S CA 0.303 58.645 58.200 0.237 0.000 0.957 68 S CB -0.030 63.286 63.200 0.194 0.000 0.773 68 S HN 0.330 nan 8.310 nan 0.000 0.507 69 I N 1.273 121.936 120.570 0.156 0.000 3.001 69 I HA -0.045 4.125 4.170 -0.000 0.000 0.268 69 I C 2.343 178.500 176.117 0.068 0.000 1.267 69 I CA 0.675 62.050 61.300 0.125 0.000 1.472 69 I CB -1.062 37.003 38.000 0.108 0.000 1.089 69 I HN 0.279 nan 8.210 nan 0.000 0.468 70 S N 1.953 117.675 115.700 0.037 0.000 2.335 70 S HA -0.156 4.314 4.470 -0.000 0.000 0.216 70 S C 1.720 176.264 174.600 -0.093 0.000 1.032 70 S CA 1.448 59.636 58.200 -0.019 0.000 1.000 70 S CB 0.069 63.256 63.200 -0.022 0.000 0.928 70 S HN 0.578 nan 8.310 nan 0.000 0.434 71 K N -0.566 119.707 120.400 -0.213 0.000 2.358 71 K HA 0.247 4.567 4.320 -0.000 0.000 0.197 71 K C -0.730 175.412 176.600 -0.762 0.000 1.025 71 K CA -0.068 55.934 56.287 -0.475 0.000 1.104 71 K CB 0.161 32.310 32.500 -0.585 0.000 0.855 71 K HN 0.347 nan 8.250 nan 0.000 0.531 72 F N 1.518 121.481 119.950 0.021 0.000 2.691 72 F HA 0.322 4.849 4.527 -0.000 0.000 0.371 72 F C -2.276 173.552 175.800 0.046 0.000 1.159 72 F CA -2.319 55.700 58.000 0.031 0.000 1.174 72 F CB 1.914 40.929 39.000 0.025 0.000 1.419 72 F HN -0.138 nan 8.300 nan 0.000 0.514 73 P HA 0.037 nan 4.420 nan 0.000 0.245 73 P C 0.291 177.671 177.300 0.133 0.000 1.212 73 P CA 0.843 64.016 63.100 0.121 0.000 0.774 73 P CB 0.471 32.213 31.700 0.071 0.000 0.999 74 D N -1.189 119.312 120.400 0.169 0.000 2.725 74 D HA 0.086 4.726 4.640 -0.000 0.000 0.269 74 D C 0.792 177.187 176.300 0.158 0.000 1.018 74 D CA 0.260 54.347 54.000 0.145 0.000 0.956 74 D CB -0.162 40.719 40.800 0.136 0.000 1.141 74 D HN 0.141 nan 8.370 nan 0.000 0.478 75 M N 1.137 120.844 119.600 0.178 0.000 2.220 75 M HA 0.324 4.804 4.480 -0.000 0.000 0.343 75 M C 0.076 176.534 176.300 0.264 0.000 1.470 75 M CA 0.540 55.940 55.300 0.167 0.000 1.161 75 M CB 0.446 33.065 32.600 0.031 0.000 1.737 75 M HN 0.125 nan 8.290 nan 0.000 0.464 76 G N 2.051 111.015 108.800 0.274 0.000 5.413 76 G HA2 0.116 4.076 3.960 -0.000 0.000 0.206 76 G HA3 0.116 4.076 3.960 -0.000 0.000 0.206 76 G C -0.729 174.248 174.900 0.128 0.000 0.794 76 G CA -0.486 44.770 45.100 0.260 0.000 0.751 76 G HN 0.586 nan 8.290 nan 0.000 0.334 77 S N 0.779 116.555 115.700 0.127 0.000 2.112 77 S HA 0.457 4.927 4.470 -0.000 0.000 0.151 77 S C -0.490 174.168 174.600 0.096 0.000 1.723 77 S CA -0.362 57.974 58.200 0.227 0.000 1.263 77 S CB 1.109 64.515 63.200 0.344 0.000 1.194 77 S HN 0.417 nan 8.310 nan 0.000 0.419 78 L N 2.313 123.416 121.223 -0.200 0.000 2.344 78 L HA 0.779 5.119 4.340 -0.000 0.000 0.272 78 L C -1.144 175.512 176.870 -0.356 0.000 1.035 78 L CA -0.295 54.364 54.840 -0.302 0.000 0.807 78 L CB 1.270 43.039 42.059 -0.484 0.000 1.237 78 L HN 0.704 nan 8.230 nan 0.000 0.442 79 W N 5.774 126.737 121.300 -0.562 0.000 3.274 79 W HA 0.629 5.289 4.660 -0.000 0.000 0.327 79 W C -2.385 173.955 176.519 -0.298 0.000 1.172 79 W CA -0.732 56.277 57.345 -0.559 0.000 1.217 79 W CB 1.750 30.674 29.460 -0.892 0.000 1.376 79 W HN 0.295 nan 8.180 nan 0.000 0.507 80 V N 4.097 123.314 119.914 -1.162 0.000 2.680 80 V HA 0.561 4.681 4.120 -0.000 0.000 0.309 80 V C -0.590 174.778 176.094 -1.211 0.000 1.052 80 V CA -0.681 61.020 62.300 -0.998 0.000 0.908 80 V CB 1.729 32.983 31.823 -0.949 0.000 1.001 80 V HN 0.624 nan 8.190 nan 0.000 0.431 81 E N 1.581 121.362 120.200 -0.698 0.000 2.449 81 E HA 0.725 5.075 4.350 -0.000 0.000 0.278 81 E C -1.984 174.456 176.600 -0.266 0.000 0.992 81 E CA -0.535 55.577 56.400 -0.480 0.000 0.807 81 E CB 2.471 31.820 29.700 -0.585 0.000 1.350 81 E HN 0.412 nan 8.360 nan 0.000 0.462 96 F N 0.460 120.460 119.950 0.084 0.000 2.866 96 F HA 0.323 4.850 4.527 -0.000 0.000 0.400 96 F C 1.325 177.201 175.800 0.126 0.000 0.898 96 F CA -0.029 58.047 58.000 0.127 0.000 1.010 96 F CB -0.009 39.033 39.000 0.070 0.000 1.168 96 F HN -0.077 nan 8.300 nan 0.000 0.575 97 V N 2.462 122.392 119.914 0.027 0.000 2.282 97 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 97 V C 2.327 178.379 176.094 -0.069 0.000 1.057 97 V CA 2.209 64.469 62.300 -0.067 0.000 1.032 97 V CB -0.774 31.037 31.823 -0.020 0.000 0.645 97 V HN 0.335 nan 8.190 nan 0.000 0.447 98 I N -0.465 120.103 120.570 -0.003 0.000 2.716 98 I HA -0.097 4.073 4.170 -0.000 0.000 0.259 98 I C 2.320 178.428 176.117 -0.015 0.000 1.172 98 I CA 1.501 62.796 61.300 -0.008 0.000 1.478 98 I CB -1.669 36.337 38.000 0.011 0.000 1.104 98 I HN 0.383 nan 8.210 nan 0.000 0.439 99 H N 1.769 120.797 119.070 -0.069 0.000 2.319 99 H HA -0.118 4.438 4.556 -0.000 0.000 0.297 99 H C 2.208 177.449 175.328 -0.145 0.000 1.097 99 H CA 2.163 58.169 56.048 -0.071 0.000 1.285 99 H CB 0.054 29.852 29.762 0.059 0.000 1.368 99 H HN 0.229 nan 8.280 nan 0.000 0.495 100 I N -0.102 120.443 120.570 -0.042 0.000 2.761 100 I HA -0.143 4.027 4.170 -0.000 0.000 0.261 100 I C 2.350 178.464 176.117 -0.005 0.000 1.198 100 I CA 0.553 61.866 61.300 0.022 0.000 1.482 100 I CB -0.092 37.864 38.000 -0.072 0.000 1.100 100 I HN 0.306 nan 8.210 nan 0.000 0.445 101 Q N 1.366 121.130 119.800 -0.059 0.000 2.050 101 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 101 Q C 2.078 178.017 176.000 -0.102 0.000 0.980 101 Q CA 1.994 57.757 55.803 -0.067 0.000 0.840 101 Q CB -0.076 28.626 28.738 -0.060 0.000 0.898 101 Q HN 0.528 nan 8.270 nan 0.000 0.424 102 E N -0.504 119.612 120.200 -0.139 0.000 2.051 102 E HA -0.082 4.268 4.350 -0.000 0.000 0.189 102 E C 1.429 177.887 176.600 -0.237 0.000 0.979 102 E CA 0.560 56.860 56.400 -0.167 0.000 0.803 102 E CB 0.026 29.626 29.700 -0.167 0.000 0.761 102 E HN 0.140 nan 8.360 nan 0.000 0.451 103 K N 0.824 121.026 120.400 -0.330 0.000 2.574 103 K HA -0.068 4.252 4.320 -0.000 0.000 0.193 103 K C -0.246 175.931 176.600 -0.705 0.000 1.035 103 K CA 0.228 56.197 56.287 -0.530 0.000 0.982 103 K CB -0.366 31.738 32.500 -0.660 0.000 0.795 103 K HN 0.243 nan 8.250 nan 0.000 0.491 104 N N 0.108 118.534 118.700 -0.456 0.000 2.568 104 N HA -0.203 4.537 4.740 -0.000 0.000 0.277 104 N C -1.083 174.178 175.510 -0.415 0.000 1.200 104 N CA 0.114 52.964 53.050 -0.334 0.000 0.702 104 N CB -0.767 37.574 38.487 -0.243 0.000 0.889 104 N HN 0.045 nan 8.380 nan 0.000 0.546 105 F N 0.294 120.215 119.950 -0.048 0.000 2.697 105 F HA 0.384 4.911 4.527 -0.000 0.000 0.386 105 F C 1.618 177.419 175.800 0.002 0.000 1.154 105 F CA -0.398 57.592 58.000 -0.017 0.000 1.108 105 F CB 1.231 40.225 39.000 -0.010 0.000 1.429 105 F HN 0.175 nan 8.300 nan 0.000 0.509 106 Q N -1.033 118.939 119.800 0.287 0.000 2.303 106 Q HA 0.134 4.474 4.340 -0.000 0.000 0.175 106 Q C -0.646 175.427 176.000 0.121 0.000 0.643 106 Q CA 0.133 56.030 55.803 0.157 0.000 0.871 106 Q CB 1.244 30.063 28.738 0.135 0.000 1.206 106 Q HN 0.555 nan 8.270 nan 0.000 0.424 107 T N 1.485 116.108 114.554 0.115 0.000 2.875 107 T HA 0.495 4.845 4.350 -0.000 0.000 0.307 107 T C -0.022 174.719 174.700 0.068 0.000 1.013 107 T CA -0.279 61.877 62.100 0.093 0.000 0.970 107 T CB 0.753 69.697 68.868 0.127 0.000 0.986 107 T HN 0.271 nan 8.240 nan 0.000 0.536 108 G N 3.360 112.212 108.800 0.088 0.000 2.332 108 G HA2 0.594 4.554 3.960 -0.000 0.000 0.310 108 G HA3 0.594 4.554 3.960 -0.000 0.000 0.310 108 G C -0.565 174.452 174.900 0.194 0.000 1.123 108 G CA -0.589 44.591 45.100 0.133 0.000 0.873 108 G HN 0.592 nan 8.290 nan 0.000 0.460 109 I N 1.730 122.427 120.570 0.212 0.000 2.509 109 I HA 0.529 4.699 4.170 -0.000 0.000 0.293 109 I C -0.919 175.303 176.117 0.175 0.000 1.020 109 I CA -1.170 60.226 61.300 0.161 0.000 1.088 109 I CB 1.590 39.577 38.000 -0.021 0.000 1.267 109 I HN 0.478 nan 8.210 nan 0.000 0.430 110 F N 5.637 125.567 119.950 -0.032 0.000 2.588 110 F HA 0.802 5.329 4.527 -0.000 0.000 0.314 110 F C -0.934 174.720 175.800 -0.244 0.000 1.069 110 F CA -0.322 57.551 58.000 -0.211 0.000 0.931 110 F CB 1.903 40.840 39.000 -0.104 0.000 1.260 110 F HN 0.200 nan 8.300 nan 0.000 0.465 118 P HA 0.151 nan 4.420 nan 0.000 0.241 118 P C 1.254 178.542 177.300 -0.020 0.000 1.191 118 P CA 0.231 63.321 63.100 -0.016 0.000 0.771 118 P CB 0.173 31.867 31.700 -0.011 0.000 0.929 119 S N 0.930 116.619 115.700 -0.018 0.000 2.348 119 S HA 0.043 4.513 4.470 -0.000 0.000 0.219 119 S C 2.033 176.616 174.600 -0.029 0.000 1.033 119 S CA 1.009 59.198 58.200 -0.019 0.000 0.974 119 S CB -0.733 62.460 63.200 -0.013 0.000 0.868 119 S HN 0.232 nan 8.310 nan 0.000 0.459 120 A N 0.570 123.367 122.820 -0.039 0.000 2.252 120 A HA 0.260 4.580 4.320 -0.000 0.000 0.207 120 A C 1.751 179.289 177.584 -0.077 0.000 1.194 120 A CA 0.450 52.450 52.037 -0.061 0.000 0.809 120 A CB -0.563 18.388 19.000 -0.083 0.000 0.814 120 A HN 0.447 nan 8.150 nan 0.000 0.482 121 M N -1.884 117.680 119.600 -0.060 0.000 2.501 121 M HA 0.043 4.523 4.480 -0.000 0.000 0.261 121 M C 1.825 178.096 176.300 -0.048 0.000 1.129 121 M CA 0.781 56.045 55.300 -0.060 0.000 1.126 121 M CB 0.119 32.688 32.600 -0.051 0.000 1.359 121 M HN 0.207 nan 8.290 nan 0.000 0.471 122 K N 0.523 120.900 120.400 -0.038 0.000 2.211 122 K HA 0.028 4.348 4.320 -0.000 0.000 0.203 122 K C 0.792 177.374 176.600 -0.030 0.000 1.050 122 K CA 0.737 57.007 56.287 -0.030 0.000 0.945 122 K CB 0.128 32.614 32.500 -0.023 0.000 0.732 122 K HN 0.168 nan 8.250 nan 0.000 0.451 123 L N 1.110 122.311 121.223 -0.036 0.000 2.968 123 L HA 0.071 4.411 4.340 -0.000 0.000 0.235 123 L C 0.752 177.598 176.870 -0.040 0.000 1.323 123 L CA 0.381 55.200 54.840 -0.035 0.000 1.159 123 L CB -0.172 41.866 42.059 -0.034 0.000 1.523 123 L HN 0.007 nan 8.230 nan 0.000 0.468 124 V N 0.746 120.637 119.914 -0.038 0.000 2.627 124 V HA 0.073 4.193 4.120 -0.000 0.000 0.239 124 V C -1.456 174.623 176.094 -0.025 0.000 1.077 124 V CA 0.647 62.924 62.300 -0.037 0.000 1.103 124 V CB -0.266 31.529 31.823 -0.046 0.000 0.802 124 V HN 0.398 nan 8.190 nan 0.000 0.482 125 P HA 0.237 nan 4.420 nan 0.000 0.219 125 P C 0.078 177.370 177.300 -0.013 0.000 1.847 125 P CA 0.450 63.541 63.100 -0.014 0.000 1.059 125 P CB 0.331 32.024 31.700 -0.012 0.000 1.900 126 S N 0.494 116.185 115.700 -0.015 0.000 2.684 126 S HA 0.148 4.617 4.470 -0.000 0.000 0.268 126 S C 0.688 175.279 174.600 -0.014 0.000 1.075 126 S CA -0.326 57.865 58.200 -0.015 0.000 1.184 126 S CB -0.012 63.177 63.200 -0.018 0.000 1.129 126 S HN 0.225 nan 8.310 nan 0.000 0.630 127 I N 0.203 120.765 120.570 -0.013 0.000 2.925 127 I HA 0.548 4.718 4.170 -0.000 0.000 0.296 127 I C -3.425 172.690 176.117 -0.003 0.000 1.413 127 I CA -2.151 59.142 61.300 -0.011 0.000 0.932 127 I CB -0.523 37.465 38.000 -0.019 0.000 1.873 127 I HN -0.209 nan 8.210 nan 0.000 0.619 128 P HA 0.212 nan 4.420 nan 0.000 0.266 128 P C -1.444 175.861 177.300 0.010 0.000 1.195 128 P CA -0.361 62.744 63.100 0.007 0.000 0.768 128 P CB 0.247 31.951 31.700 0.006 0.000 0.838 129 P HA 0.041 nan 4.420 nan 0.000 0.230 129 P C 0.173 177.492 177.300 0.033 0.000 1.168 129 P CA 0.359 63.475 63.100 0.027 0.000 0.793 129 P CB -0.008 31.713 31.700 0.035 0.000 0.851 130 A N 1.918 124.760 122.820 0.036 0.000 2.888 130 A HA 0.145 4.465 4.320 -0.000 0.000 0.290 130 A C 0.638 178.242 177.584 0.034 0.000 1.736 130 A CA 0.334 52.399 52.037 0.047 0.000 1.244 130 A CB -1.593 17.438 19.000 0.050 0.000 0.973 130 A HN 0.408 nan 8.150 nan 0.000 0.595 131 T N 0.647 115.225 114.554 0.039 0.000 2.901 131 T HA 0.560 4.910 4.350 -0.000 0.000 0.301 131 T C 0.001 174.722 174.700 0.035 0.000 1.012 131 T CA -0.252 61.865 62.100 0.028 0.000 1.135 131 T CB 0.599 69.484 68.868 0.028 0.000 0.936 131 T HN 0.372 nan 8.240 nan 0.000 0.539 132 I N 1.739 122.321 120.570 0.021 0.000 2.530 132 I HA 0.453 4.623 4.170 -0.000 0.000 0.297 132 I C 0.024 176.154 176.117 0.021 0.000 1.011 132 I CA -1.010 60.313 61.300 0.038 0.000 1.107 132 I CB 1.971 39.984 38.000 0.022 0.000 1.285 132 I HN 0.642 nan 8.210 nan 0.000 0.436 133 E N 3.470 123.702 120.200 0.053 0.000 2.191 133 E HA 0.355 4.705 4.350 -0.000 0.000 0.263 133 E C -0.780 175.792 176.600 -0.047 0.000 0.881 133 E CA -0.800 55.575 56.400 -0.042 0.000 0.757 133 E CB 2.201 31.927 29.700 0.044 0.000 1.147 133 E HN 0.680 nan 8.360 nan 0.000 0.414 134 T N 0.438 114.872 114.554 -0.201 0.000 2.845 134 T HA 0.557 4.907 4.350 -0.000 0.000 0.288 134 T C -0.632 173.849 174.700 -0.366 0.000 0.980 134 T CA -0.336 61.717 62.100 -0.079 0.000 1.071 134 T CB 0.148 68.989 68.868 -0.045 0.000 0.941 134 T HN 0.263 nan 8.240 nan 0.000 0.487 135 F N 2.559 122.551 119.950 0.071 0.000 2.569 135 F HA 0.452 4.979 4.527 -0.000 0.000 0.312 135 F C 0.287 176.037 175.800 -0.083 0.000 1.109 135 F CA -1.201 56.781 58.000 -0.029 0.000 0.919 135 F CB 2.100 41.051 39.000 -0.081 0.000 1.211 135 F HN 0.558 nan 8.300 nan 0.000 0.446 136 N N 1.850 120.633 118.700 0.138 0.000 2.482 136 N HA 0.092 4.832 4.740 -0.000 0.000 0.260 136 N C 0.915 176.408 175.510 -0.029 0.000 1.236 136 N CA 0.225 53.292 53.050 0.029 0.000 0.938 136 N CB 0.878 39.386 38.487 0.034 0.000 1.128 136 N HN 0.728 nan 8.380 nan 0.000 0.448 137 E N 0.965 121.116 120.200 -0.083 0.000 2.001 137 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 137 E C -0.243 176.323 176.600 -0.057 0.000 1.002 137 E CA 1.021 57.357 56.400 -0.106 0.000 0.819 137 E CB -0.014 29.632 29.700 -0.091 0.000 0.769 137 E HN 0.589 nan 8.360 nan 0.000 0.454 138 A N 0.058 122.859 122.820 -0.031 0.000 2.340 138 A HA 0.657 4.977 4.320 -0.000 0.000 0.297 138 A C -0.140 177.437 177.584 -0.011 0.000 1.195 138 A CA 0.080 52.104 52.037 -0.021 0.000 0.769 138 A CB 0.888 19.881 19.000 -0.011 0.000 1.163 138 A HN 0.368 nan 8.150 nan 0.000 0.472 139 A N 0.995 123.809 122.820 -0.011 0.000 5.459 139 A HA -0.011 4.309 4.320 -0.000 0.000 0.243 139 A C -0.222 177.340 177.584 -0.037 0.000 2.340 139 A CA 0.685 52.713 52.037 -0.015 0.000 0.709 139 A CB -1.707 17.290 19.000 -0.005 0.000 0.950 139 A HN 2.344 nan 8.150 nan 0.000 0.327 140 L N -2.914 118.276 121.223 -0.056 0.000 2.401 140 L HA 0.689 5.029 4.340 -0.000 0.000 0.263 140 L C 0.817 177.635 176.870 -0.087 0.000 1.004 140 L CA -0.408 54.382 54.840 -0.083 0.000 0.881 140 L CB 0.805 42.803 42.059 -0.102 0.000 1.219 140 L HN 1.943 nan 8.230 nan 0.000 0.441 141 V N 1.357 121.225 119.914 -0.078 0.000 0.690 141 V HA -0.386 3.734 4.120 -0.000 0.000 0.092 141 V C 0.965 176.977 176.094 -0.136 0.000 0.792 141 V CA 1.701 63.945 62.300 -0.094 0.000 3.101 141 V CB -1.127 30.661 31.823 -0.059 0.000 0.197 141 V HN 0.642 nan 8.190 nan 0.000 0.104 142 V N 1.703 121.546 119.914 -0.118 0.000 2.427 142 V HA 0.439 4.559 4.120 -0.000 0.000 0.286 142 V C 0.169 176.176 176.094 -0.146 0.000 1.034 142 V CA -0.298 61.916 62.300 -0.144 0.000 0.893 142 V CB 1.352 33.117 31.823 -0.096 0.000 0.982 142 V HN 0.765 nan 8.190 nan 0.000 0.452 143 N N 3.340 121.912 118.700 -0.214 0.000 2.497 143 N HA 0.138 4.878 4.740 -0.000 0.000 0.268 143 N C 1.094 176.527 175.510 -0.127 0.000 1.171 143 N CA -0.084 52.856 53.050 -0.184 0.000 0.948 143 N CB 0.966 39.306 38.487 -0.244 0.000 1.069 143 N HN 0.655 nan 8.380 nan 0.000 0.460 144 I N 0.946 121.416 120.570 -0.167 0.000 2.252 144 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 144 I C 1.689 177.727 176.117 -0.131 0.000 1.102 144 I CA 1.415 62.624 61.300 -0.151 0.000 1.385 144 I CB -0.925 36.969 38.000 -0.177 0.000 1.064 144 I HN 0.525 nan 8.210 nan 0.000 0.414 145 T N -2.411 111.980 114.554 -0.271 0.000 3.051 145 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 145 T C 1.415 176.080 174.700 -0.059 0.000 1.127 145 T CA 1.188 63.149 62.100 -0.231 0.000 1.107 145 T CB -0.839 67.739 68.868 -0.483 0.000 0.898 145 T HN 0.473 nan 8.240 nan 0.000 0.517 146 H N -0.311 118.691 119.070 -0.114 0.000 2.555 146 H HA 0.277 4.833 4.556 -0.000 0.000 0.269 146 H C 0.816 176.130 175.328 -0.024 0.000 0.988 146 H CA -0.035 55.976 56.048 -0.062 0.000 1.178 146 H CB -0.366 29.358 29.762 -0.064 0.000 1.373 146 H HN 0.572 nan 8.280 nan 0.000 0.588 147 H N 0.304 119.380 119.070 0.010 0.000 2.757 147 H HA -0.001 4.555 4.556 -0.000 0.000 0.370 147 H C 1.440 176.755 175.328 -0.022 0.000 1.172 147 H CA 0.382 56.425 56.048 -0.009 0.000 1.426 147 H CB 0.896 30.644 29.762 -0.024 0.000 1.438 147 H HN 0.231 nan 8.280 nan 0.000 0.612 148 E N 2.042 122.010 120.200 -0.387 0.000 2.006 148 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 148 E C 2.246 178.871 176.600 0.041 0.000 0.993 148 E CA 1.250 57.551 56.400 -0.164 0.000 0.808 148 E CB -0.038 29.526 29.700 -0.226 0.000 0.764 148 E HN 0.595 nan 8.360 nan 0.000 0.449 149 L N 1.097 122.466 121.223 0.243 0.000 2.263 149 L HA -0.118 4.222 4.340 -0.000 0.000 0.216 149 L C 0.727 177.673 176.870 0.126 0.000 1.111 149 L CA 0.299 55.255 54.840 0.193 0.000 0.773 149 L CB -0.222 41.964 42.059 0.211 0.000 0.906 149 L HN -0.061 nan 8.230 nan 0.000 0.439 150 V N 0.755 120.756 119.914 0.145 0.000 2.406 150 V HA 0.246 4.366 4.120 -0.000 0.000 0.272 150 V C -2.001 174.131 176.094 0.064 0.000 1.043 150 V CA -1.472 60.883 62.300 0.091 0.000 0.915 150 V CB 0.610 32.467 31.823 0.058 0.000 0.988 150 V HN 0.006 nan 8.190 nan 0.000 0.466 151 P HA 0.378 nan 4.420 nan 0.000 0.282 151 P C -0.858 176.487 177.300 0.075 0.000 1.259 151 P CA -1.037 62.072 63.100 0.015 0.000 0.826 151 P CB 0.681 32.353 31.700 -0.046 0.000 1.064 152 K N 0.971 121.393 120.400 0.037 0.000 2.350 152 K HA 0.286 4.606 4.320 -0.000 0.000 0.279 152 K C -0.510 176.154 176.600 0.107 0.000 1.027 152 K CA -0.204 56.144 56.287 0.101 0.000 0.969 152 K CB -0.058 32.456 32.500 0.024 0.000 0.954 152 K HN 0.445 nan 8.250 nan 0.000 0.474 153 H N 0.929 119.984 119.070 -0.025 0.000 2.567 153 H HA 0.487 5.043 4.556 -0.000 0.000 0.345 153 H C -0.431 174.891 175.328 -0.011 0.000 1.169 153 H CA -1.045 54.988 56.048 -0.025 0.000 1.227 153 H CB 1.213 30.974 29.762 -0.002 0.000 1.607 153 H HN 0.404 nan 8.280 nan 0.000 0.534 154 I N 1.499 122.128 120.570 0.099 0.000 2.512 154 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 154 I C 0.235 176.408 176.117 0.093 0.000 1.069 154 I CA -0.576 60.767 61.300 0.072 0.000 1.056 154 I CB 1.636 39.652 38.000 0.025 0.000 1.229 154 I HN 0.468 nan 8.210 nan 0.000 0.429 155 R N 5.821 126.389 120.500 0.114 0.000 2.643 155 R HA 0.557 4.897 4.340 -0.000 0.000 0.270 155 R C -0.913 175.512 176.300 0.210 0.000 1.061 155 R CA -0.023 56.168 56.100 0.151 0.000 1.107 155 R CB 0.739 31.111 30.300 0.119 0.000 0.999 155 R HN 0.625 nan 8.270 nan 0.000 0.460 156 L N 0.037 121.381 121.223 0.202 0.000 2.393 156 L HA 0.630 4.970 4.340 -0.000 0.000 0.260 156 L C -0.268 176.687 176.870 0.142 0.000 1.002 156 L CA -1.103 53.831 54.840 0.157 0.000 0.818 156 L CB 2.145 44.279 42.059 0.125 0.000 1.369 156 L HN 0.704 nan 8.230 nan 0.000 0.412 157 S N -0.155 115.559 115.700 0.023 0.000 2.641 157 S HA 0.177 4.647 4.470 -0.000 0.000 0.261 157 S C 1.134 175.748 174.600 0.023 0.000 1.257 157 S CA 0.118 58.310 58.200 -0.014 0.000 0.983 157 S CB 1.242 64.332 63.200 -0.184 0.000 0.990 157 S HN 0.856 nan 8.310 nan 0.000 0.572 158 S N -0.092 115.621 115.700 0.020 0.000 2.428 158 S HA -0.096 4.374 4.470 -0.000 0.000 0.230 158 S C 0.997 175.596 174.600 -0.002 0.000 1.014 158 S CA 1.328 59.539 58.200 0.020 0.000 0.957 158 S CB -0.986 62.229 63.200 0.025 0.000 0.784 158 S HN 0.700 nan 8.310 nan 0.000 0.499 159 D N 1.179 121.564 120.400 -0.024 0.000 2.123 159 D HA -0.006 4.634 4.640 -0.000 0.000 0.200 159 D C 2.003 178.286 176.300 -0.028 0.000 0.976 159 D CA 1.111 55.091 54.000 -0.032 0.000 0.831 159 D CB -0.200 40.569 40.800 -0.052 0.000 0.974 159 D HN 0.564 nan 8.370 nan 0.000 0.469 160 E N 0.147 120.330 120.200 -0.027 0.000 2.216 160 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 160 E C 1.814 178.419 176.600 0.007 0.000 0.988 160 E CA 0.475 56.870 56.400 -0.008 0.000 0.834 160 E CB 0.186 29.887 29.700 0.003 0.000 0.772 160 E HN 0.151 nan 8.360 nan 0.000 0.479 161 K N 1.237 121.646 120.400 0.014 0.000 2.021 161 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 161 K C 2.168 178.766 176.600 -0.003 0.000 1.047 161 K CA 0.657 56.954 56.287 0.016 0.000 0.943 161 K CB 0.060 32.581 32.500 0.034 0.000 0.725 161 K HN -0.093 nan 8.250 nan 0.000 0.439 162 R N 0.609 121.107 120.500 -0.004 0.000 2.200 162 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 162 R C 1.985 178.273 176.300 -0.021 0.000 1.127 162 R CA 1.629 57.724 56.100 -0.009 0.000 0.989 162 R CB 0.002 30.297 30.300 -0.008 0.000 0.869 162 R HN 0.276 nan 8.270 nan 0.000 0.459 163 E N 0.517 120.701 120.200 -0.027 0.000 2.008 163 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 163 E C 1.776 178.341 176.600 -0.058 0.000 0.986 163 E CA 0.947 57.322 56.400 -0.042 0.000 0.807 163 E CB -0.350 29.325 29.700 -0.040 0.000 0.766 163 E HN 0.146 nan 8.360 nan 0.000 0.450 164 L N 0.314 121.499 121.223 -0.064 0.000 1.997 164 L HA -0.174 4.166 4.340 -0.000 0.000 0.216 164 L C 1.961 178.812 176.870 -0.032 0.000 1.074 164 L CA 1.531 56.320 54.840 -0.085 0.000 0.763 164 L CB -0.422 41.541 42.059 -0.159 0.000 0.890 164 L HN 0.320 nan 8.230 nan 0.000 0.434 165 L N -0.328 120.880 121.223 -0.025 0.000 2.749 165 L HA -0.135 4.205 4.340 -0.000 0.000 0.245 165 L C 1.922 178.789 176.870 -0.005 0.000 1.156 165 L CA 1.240 56.076 54.840 -0.006 0.000 0.890 165 L CB -1.127 40.929 42.059 -0.004 0.000 1.036 165 L HN 0.512 nan 8.230 nan 0.000 0.441 166 K N -1.215 119.173 120.400 -0.020 0.000 2.544 166 K HA 0.085 4.405 4.320 -0.000 0.000 0.213 166 K C 1.526 178.095 176.600 -0.052 0.000 1.392 166 K CA -0.313 55.957 56.287 -0.027 0.000 0.980 166 K CB 0.730 33.212 32.500 -0.030 0.000 1.177 166 K HN -0.008 nan 8.250 nan 0.000 0.570 167 R N -0.298 120.148 120.500 -0.091 0.000 2.312 167 R HA 0.114 4.454 4.340 -0.000 0.000 0.205 167 R C 0.396 176.497 176.300 -0.333 0.000 0.904 167 R CA 0.461 56.444 56.100 -0.194 0.000 1.052 167 R CB -0.001 30.158 30.300 -0.235 0.000 1.014 167 R HN 0.234 nan 8.270 nan 0.000 0.503 168 Y N 1.336 121.587 120.300 -0.081 0.000 2.557 168 Y HA 0.161 4.711 4.550 -0.000 0.000 0.247 168 Y C 0.265 176.135 175.900 -0.049 0.000 1.164 168 Y CA -0.625 57.434 58.100 -0.068 0.000 1.218 168 Y CB 0.480 38.882 38.460 -0.097 0.000 1.210 168 Y HN -0.024 nan 8.280 nan 0.000 0.529 169 R N 0.352 120.889 120.500 0.061 0.000 3.109 169 R HA -0.229 4.111 4.340 -0.000 0.000 0.241 169 R C -1.400 174.924 176.300 0.040 0.000 0.882 169 R CA 0.506 56.626 56.100 0.033 0.000 0.604 169 R CB -2.876 27.432 30.300 0.015 0.000 1.040 169 R HN 0.395 nan 8.270 nan 0.000 0.480 170 L N 0.730 121.978 121.223 0.041 0.000 2.375 170 L HA 0.460 4.800 4.340 -0.000 0.000 0.268 170 L C 1.008 177.887 176.870 0.014 0.000 1.058 170 L CA -0.966 53.889 54.840 0.026 0.000 0.803 170 L CB 1.041 43.111 42.059 0.017 0.000 1.212 170 L HN 0.150 nan 8.230 nan 0.000 0.451 171 K N 0.767 121.173 120.400 0.011 0.000 2.154 171 K HA 0.071 4.391 4.320 -0.000 0.000 0.264 171 K C 0.778 177.383 176.600 0.008 0.000 1.008 171 K CA -0.308 55.984 56.287 0.008 0.000 0.937 171 K CB 1.317 33.822 32.500 0.008 0.000 1.002 171 K HN 0.574 nan 8.250 nan 0.000 0.469 172 E N 0.971 121.176 120.200 0.009 0.000 2.118 172 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 172 E C 1.751 178.358 176.600 0.012 0.000 0.992 172 E CA 1.896 58.303 56.400 0.011 0.000 0.804 172 E CB 0.162 29.870 29.700 0.013 0.000 0.741 172 E HN 0.676 nan 8.360 nan 0.000 0.458 173 S N 0.387 116.094 115.700 0.011 0.000 2.356 173 S HA -0.218 4.252 4.470 -0.000 0.000 0.223 173 S C 1.828 176.433 174.600 0.009 0.000 1.032 173 S CA 1.039 59.245 58.200 0.011 0.000 1.005 173 S CB -0.454 62.752 63.200 0.010 0.000 0.867 173 S HN 0.294 nan 8.310 nan 0.000 0.449 174 Q N 0.775 120.578 119.800 0.006 0.000 2.576 174 Q HA 0.087 4.427 4.340 -0.000 0.000 0.218 174 Q C 0.013 176.012 176.000 -0.002 0.000 0.983 174 Q CA 0.139 55.943 55.803 0.002 0.000 0.920 174 Q CB -0.473 28.265 28.738 0.001 0.000 0.973 174 Q HN 0.447 nan 8.270 nan 0.000 0.528 175 L N 1.645 122.869 121.223 0.002 0.000 2.467 175 L HA 0.117 4.457 4.340 -0.000 0.000 0.270 175 L C -1.964 174.914 176.870 0.013 0.000 1.205 175 L CA -1.329 53.513 54.840 0.004 0.000 0.828 175 L CB -0.432 41.638 42.059 0.018 0.000 1.101 175 L HN -0.092 nan 8.230 nan 0.000 0.479 176 P HA 0.224 nan 4.420 nan 0.000 0.271 176 P C -0.578 176.744 177.300 0.036 0.000 1.220 176 P CA -0.007 63.109 63.100 0.027 0.000 0.768 176 P CB 0.604 32.323 31.700 0.033 0.000 0.848 177 R N 2.433 122.953 120.500 0.033 0.000 2.674 177 R HA 0.733 5.073 4.340 -0.000 0.000 0.266 177 R C -0.182 176.143 176.300 0.043 0.000 1.016 177 R CA -0.988 55.134 56.100 0.037 0.000 1.062 177 R CB 1.427 31.744 30.300 0.029 0.000 1.142 177 R HN 0.436 nan 8.270 nan 0.000 0.517 178 I N 0.737 121.336 120.570 0.047 0.000 2.730 178 I HA 0.163 4.333 4.170 -0.000 0.000 0.298 178 I C -0.417 175.725 176.117 0.041 0.000 1.089 178 I CA -0.909 60.422 61.300 0.052 0.000 1.041 178 I CB 2.156 40.199 38.000 0.072 0.000 1.235 178 I HN 0.428 nan 8.210 nan 0.000 0.423 179 Q N 4.870 124.692 119.800 0.036 0.000 2.454 179 Q HA 0.089 4.429 4.340 -0.000 0.000 0.247 179 Q C 0.635 176.652 176.000 0.028 0.000 1.028 179 Q CA 0.100 55.920 55.803 0.027 0.000 0.910 179 Q CB 0.898 29.649 28.738 0.022 0.000 1.276 179 Q HN 0.621 nan 8.270 nan 0.000 0.489 180 R N 0.885 121.398 120.500 0.021 0.000 2.075 180 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 180 R C 1.076 177.387 176.300 0.019 0.000 1.114 180 R CA 1.350 57.461 56.100 0.019 0.000 0.972 180 R CB 0.044 30.350 30.300 0.010 0.000 0.869 180 R HN 0.622 nan 8.270 nan 0.000 0.437 181 A N 0.749 123.576 122.820 0.012 0.000 2.507 181 A HA 0.121 4.441 4.320 -0.000 0.000 0.270 181 A C -0.651 176.949 177.584 0.025 0.000 1.318 181 A CA -0.436 51.608 52.037 0.012 0.000 0.924 181 A CB -0.018 18.977 19.000 -0.008 0.000 1.061 181 A HN 0.216 nan 8.150 nan 0.000 0.516 182 D N 1.106 121.523 120.400 0.028 0.000 2.450 182 D HA 0.148 4.788 4.640 -0.000 0.000 0.247 182 D C -1.347 174.970 176.300 0.028 0.000 1.162 182 D CA -1.558 52.456 54.000 0.025 0.000 0.879 182 D CB 1.117 41.934 40.800 0.028 0.000 1.163 182 D HN 0.044 nan 8.370 nan 0.000 0.472 183 P HA -0.230 nan 4.420 nan 0.000 0.217 183 P C 1.333 178.634 177.300 0.001 0.000 1.158 183 P CA 1.081 64.195 63.100 0.022 0.000 0.887 183 P CB 0.213 31.903 31.700 -0.017 0.000 0.792 184 V N -0.618 119.247 119.914 -0.082 0.000 2.379 184 V HA -0.171 3.948 4.120 -0.000 0.000 0.245 184 V C 2.454 178.496 176.094 -0.086 0.000 1.044 184 V CA 2.007 64.190 62.300 -0.195 0.000 1.036 184 V CB -1.985 29.514 31.823 -0.541 0.000 0.664 184 V HN 0.093 nan 8.190 nan 0.000 0.453 185 A N -0.081 122.711 122.820 -0.046 0.000 1.969 185 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 185 A C 2.258 179.884 177.584 0.070 0.000 1.169 185 A CA 1.437 53.482 52.037 0.013 0.000 0.635 185 A CB -0.507 18.512 19.000 0.031 0.000 0.810 185 A HN 0.490 nan 8.150 nan 0.000 0.445 186 L N -2.073 119.221 121.223 0.117 0.000 2.046 186 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 186 L C 2.530 179.558 176.870 0.263 0.000 1.077 186 L CA 1.744 56.724 54.840 0.235 0.000 0.747 186 L CB -0.516 41.737 42.059 0.324 0.000 0.896 186 L HN 0.630 nan 8.230 nan 0.000 0.432 187 Y N 0.058 120.362 120.300 0.006 0.000 2.403 187 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 187 Y C 1.985 177.826 175.900 -0.097 0.000 1.143 187 Y CA 1.340 59.373 58.100 -0.112 0.000 1.257 187 Y CB 0.149 38.523 38.460 -0.142 0.000 0.984 187 Y HN 0.083 nan 8.280 nan 0.000 0.550 188 L N -1.324 119.896 121.223 -0.005 0.000 2.609 188 L HA 0.322 4.662 4.340 -0.000 0.000 0.230 188 L C 1.161 177.990 176.870 -0.069 0.000 1.087 188 L CA 0.471 55.258 54.840 -0.089 0.000 0.874 188 L CB -0.033 42.016 42.059 -0.016 0.000 1.114 188 L HN 0.253 nan 8.230 nan 0.000 0.488 189 G N 2.123 110.927 108.800 0.007 0.000 2.470 189 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.286 189 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.286 189 G C -0.395 174.515 174.900 0.015 0.000 1.115 189 G CA -0.428 44.689 45.100 0.029 0.000 1.122 189 G HN 0.006 nan 8.290 nan 0.000 0.522 190 L N 0.171 121.412 121.223 0.029 0.000 2.326 190 L HA 0.559 4.899 4.340 -0.000 0.000 0.278 190 L C 0.821 177.712 176.870 0.034 0.000 1.092 190 L CA 0.089 54.948 54.840 0.033 0.000 0.810 190 L CB 1.223 43.309 42.059 0.045 0.000 1.153 190 L HN 0.381 nan 8.230 nan 0.000 0.439 191 K N 1.827 122.249 120.400 0.036 0.000 2.221 191 K HA 0.439 4.759 4.320 -0.000 0.000 0.243 191 K C -0.238 176.385 176.600 0.037 0.000 0.968 191 K CA -0.893 55.415 56.287 0.034 0.000 0.846 191 K CB 1.750 34.270 32.500 0.034 0.000 1.141 191 K HN 0.490 nan 8.250 nan 0.000 0.434 192 R N 0.498 121.017 120.500 0.031 0.000 2.473 192 R HA 0.133 4.473 4.340 -0.000 0.000 0.315 192 R C 0.423 176.744 176.300 0.034 0.000 0.972 192 R CA 1.008 57.127 56.100 0.031 0.000 1.047 192 R CB -0.260 30.054 30.300 0.024 0.000 0.932 192 R HN 0.799 nan 8.270 nan 0.000 0.411 193 G N 2.224 111.047 108.800 0.039 0.000 2.380 193 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.197 193 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.197 193 G C -0.318 174.613 174.900 0.052 0.000 1.001 193 G CA -0.244 44.881 45.100 0.041 0.000 0.668 193 G HN 0.618 nan 8.290 nan 0.000 0.483 194 E N 0.634 120.870 120.200 0.059 0.000 2.283 194 E HA 0.521 4.871 4.350 -0.000 0.000 0.278 194 E C -0.270 176.379 176.600 0.081 0.000 1.027 194 E CA -0.463 55.982 56.400 0.075 0.000 0.843 194 E CB 2.402 32.147 29.700 0.076 0.000 1.062 194 E HN 0.148 nan 8.360 nan 0.000 0.401 195 V N 3.197 123.169 119.914 0.097 0.000 2.547 195 V HA 0.304 4.424 4.120 -0.000 0.000 0.299 195 V C 0.014 176.183 176.094 0.125 0.000 1.040 195 V CA -0.893 61.475 62.300 0.113 0.000 0.913 195 V CB 1.538 33.439 31.823 0.130 0.000 0.992 195 V HN 0.448 nan 8.190 nan 0.000 0.449 196 V N 1.321 121.306 119.914 0.117 0.000 2.483 196 V HA 0.592 4.712 4.120 -0.000 0.000 0.295 196 V C -0.217 175.887 176.094 0.016 0.000 1.035 196 V CA -1.053 61.306 62.300 0.099 0.000 0.896 196 V CB 1.387 33.299 31.823 0.149 0.000 0.986 196 V HN 0.867 nan 8.190 nan 0.000 0.447 197 K N 3.794 124.160 120.400 -0.057 0.000 2.227 197 K HA 0.640 4.960 4.320 -0.000 0.000 0.280 197 K C -1.180 175.229 176.600 -0.318 0.000 1.041 197 K CA -0.595 55.502 56.287 -0.317 0.000 0.905 197 K CB 0.944 33.303 32.500 -0.235 0.000 1.068 197 K HN 0.793 nan 8.250 nan 0.000 0.470 198 I N 5.702 125.998 120.570 -0.457 0.000 2.355 198 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 198 I C -0.643 175.261 176.117 -0.354 0.000 0.999 198 I CA -0.831 60.215 61.300 -0.422 0.000 1.163 198 I CB 1.383 39.119 38.000 -0.439 0.000 1.316 198 I HN 0.450 nan 8.210 nan 0.000 0.454 199 I N 7.144 127.563 120.570 -0.252 0.000 2.310 199 I HA 0.282 4.452 4.170 -0.000 0.000 0.287 199 I C 0.344 176.396 176.117 -0.109 0.000 1.073 199 I CA -0.118 61.080 61.300 -0.169 0.000 1.216 199 I CB 0.134 38.062 38.000 -0.119 0.000 1.415 199 I HN 0.570 nan 8.210 nan 0.000 0.480 200 R N 4.777 125.235 120.500 -0.069 0.000 2.664 200 R HA 0.677 5.017 4.340 -0.000 0.000 0.286 200 R C -0.869 175.448 176.300 0.029 0.000 0.967 200 R CA -1.033 55.059 56.100 -0.014 0.000 0.933 200 R CB 1.538 31.840 30.300 0.004 0.000 1.146 200 R HN 0.044 nan 8.270 nan 0.000 0.468 201 K N 1.609 122.016 120.400 0.013 0.000 2.234 201 K HA 0.229 4.549 4.320 -0.000 0.000 0.282 201 K C -0.615 175.994 176.600 0.014 0.000 1.039 201 K CA -0.349 55.947 56.287 0.014 0.000 0.928 201 K CB 1.790 34.289 32.500 -0.001 0.000 1.039 201 K HN 0.675 nan 8.250 nan 0.000 0.470 202 S N 0.853 116.561 115.700 0.014 0.000 2.566 202 S HA 0.120 4.590 4.470 -0.000 0.000 0.298 202 S C 0.855 175.448 174.600 -0.012 0.000 1.083 202 S CA -0.707 57.489 58.200 -0.007 0.000 0.978 202 S CB 1.200 64.387 63.200 -0.023 0.000 1.073 202 S HN 0.661 nan 8.310 nan 0.000 0.491 203 E N 1.561 121.749 120.200 -0.021 0.000 2.427 203 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 203 E C 1.042 177.630 176.600 -0.019 0.000 1.028 203 E CA 1.080 57.469 56.400 -0.018 0.000 0.864 203 E CB -0.052 29.636 29.700 -0.019 0.000 0.813 203 E HN 0.527 nan 8.360 nan 0.000 0.514 204 T N -0.765 113.773 114.554 -0.027 0.000 2.990 204 T HA 0.086 4.436 4.350 -0.000 0.000 0.249 204 T C 0.062 174.753 174.700 -0.016 0.000 1.039 204 T CA 0.482 62.566 62.100 -0.027 0.000 1.036 204 T CB 0.406 69.248 68.868 -0.044 0.000 0.994 204 T HN 0.126 nan 8.240 nan 0.000 0.489 205 S N -1.106 114.589 115.700 -0.008 0.000 2.566 205 S HA 0.532 5.002 4.470 -0.000 0.000 0.273 205 S C 1.269 175.882 174.600 0.021 0.000 1.157 205 S CA 0.068 58.275 58.200 0.012 0.000 0.938 205 S CB 0.969 64.186 63.200 0.028 0.000 1.087 205 S HN 0.252 nan 8.310 nan 0.000 0.474 206 G N 3.622 112.433 108.800 0.019 0.000 2.545 206 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.222 206 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.222 206 G C 0.566 175.483 174.900 0.027 0.000 1.126 206 G CA 0.979 46.089 45.100 0.017 0.000 0.754 206 G HN 0.714 nan 8.290 nan 0.000 0.583 207 R N -2.364 118.164 120.500 0.047 0.000 2.807 207 R HA 0.591 4.931 4.340 -0.000 0.000 0.276 207 R C -1.946 174.442 176.300 0.146 0.000 0.979 207 R CA -0.865 55.273 56.100 0.063 0.000 0.928 207 R CB 2.110 32.431 30.300 0.035 0.000 1.191 207 R HN 0.143 nan 8.270 nan 0.000 0.471 208 Y N 0.510 120.791 120.300 -0.032 0.000 2.323 208 Y HA 0.510 5.060 4.550 -0.000 0.000 0.322 208 Y C -1.393 174.469 175.900 -0.064 0.000 1.133 208 Y CA -0.854 57.227 58.100 -0.031 0.000 1.093 208 Y CB 1.537 39.979 38.460 -0.031 0.000 1.203 208 Y HN 0.790 nan 8.280 nan 0.000 0.427 209 A N 4.072 126.612 122.820 -0.466 0.000 2.409 209 A HA 0.636 4.956 4.320 -0.000 0.000 0.262 209 A C -0.158 176.838 177.584 -0.979 0.000 1.113 209 A CA 0.262 51.959 52.037 -0.565 0.000 0.790 209 A CB 0.528 19.359 19.000 -0.282 0.000 1.046 209 A HN 0.689 nan 8.150 nan 0.000 0.496 210 S N 0.742 115.948 115.700 -0.824 0.000 2.671 210 S HA 0.828 5.298 4.470 -0.000 0.000 0.299 210 S C -1.594 172.595 174.600 -0.684 0.000 1.116 210 S CA -0.414 57.413 58.200 -0.622 0.000 0.912 210 S CB 0.799 63.791 63.200 -0.347 0.000 1.130 210 S HN 0.530 nan 8.310 nan 0.000 0.501 211 Y N 0.582 120.784 120.300 -0.163 0.000 2.470 211 Y HA 0.572 5.122 4.550 -0.000 0.000 0.341 211 Y C 0.067 175.934 175.900 -0.055 0.000 1.021 211 Y CA -0.758 57.284 58.100 -0.096 0.000 1.025 211 Y CB 1.890 40.294 38.460 -0.093 0.000 1.266 211 Y HN 0.485 nan 8.280 nan 0.000 0.448 212 R N 3.388 123.953 120.500 0.108 0.000 2.514 212 R HA 0.497 4.837 4.340 -0.000 0.000 0.296 212 R C -1.023 175.333 176.300 0.094 0.000 1.012 212 R CA -0.750 55.401 56.100 0.085 0.000 0.897 212 R CB 2.636 32.974 30.300 0.064 0.000 1.184 212 R HN 0.724 nan 8.270 nan 0.000 0.440 213 I N 1.264 121.880 120.570 0.077 0.000 3.021 213 I HA 0.214 4.384 4.170 -0.000 0.000 0.303 213 I C -0.228 175.923 176.117 0.058 0.000 1.044 213 I CA -0.310 61.029 61.300 0.066 0.000 1.266 213 I CB 1.175 39.205 38.000 0.050 0.000 1.447 213 I HN 0.628 nan 8.210 nan 0.000 0.593 214 C N 6.066 125.397 119.300 0.052 0.000 2.358 214 C HA 0.625 5.085 4.460 -0.000 0.000 0.354 214 C C 0.158 175.169 174.990 0.035 0.000 1.183 214 C CA -0.601 58.444 59.018 0.046 0.000 2.150 214 C CB 1.050 28.818 27.740 0.047 0.000 2.361 214 C HN 0.753 nan 8.230 nan 0.000 0.535 215 M N 0.000 119.619 119.600 0.031 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.314 55.300 0.023 0.000 0.988 215 M CB 0.000 32.613 32.600 0.021 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411