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 3fa3_1_I DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQT KRCGHLAGKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA GGAAFDGGVD 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 0.001 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 M N 0.877 120.477 119.600 0.000 0.000 2.211 3 M HA 0.384 4.863 4.480 -0.001 0.000 0.356 3 M C 0.135 176.437 176.300 0.003 0.000 1.216 3 M CA -0.598 54.702 55.300 -0.001 0.000 1.134 3 M CB 1.290 33.888 32.600 -0.003 0.000 1.564 3 M HN 0.058 nan 8.290 nan 0.000 0.463 4 V N 1.506 121.421 119.914 0.003 0.000 2.837 4 V HA 0.533 4.652 4.120 -0.001 0.000 0.310 4 V C 0.189 176.288 176.094 0.008 0.000 1.059 4 V CA -0.507 61.797 62.300 0.007 0.000 1.004 4 V CB 1.904 33.732 31.823 0.008 0.000 1.045 4 V HN 0.901 nan 8.190 nan 0.000 0.465 5 T N 1.094 115.656 114.554 0.013 0.000 2.907 5 T HA 0.595 4.945 4.350 -0.001 0.000 0.292 5 T C 0.895 175.607 174.700 0.020 0.000 1.043 5 T CA 0.168 62.278 62.100 0.015 0.000 1.003 5 T CB 1.778 70.658 68.868 0.020 0.000 1.084 5 T HN 0.838 nan 8.240 nan 0.000 0.483 6 A N 2.670 125.502 122.820 0.019 0.000 2.019 6 A HA 0.222 4.541 4.320 -0.001 0.000 0.219 6 A C 2.502 180.105 177.584 0.033 0.000 1.164 6 A CA 1.997 54.048 52.037 0.023 0.000 0.644 6 A CB -1.164 17.848 19.000 0.019 0.000 0.805 6 A HN 1.186 nan 8.150 nan 0.000 0.449 7 A N -0.465 122.381 122.820 0.043 0.000 1.940 7 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 7 A C 2.299 179.912 177.584 0.049 0.000 1.176 7 A CA 2.346 54.417 52.037 0.058 0.000 0.631 7 A CB -1.202 17.844 19.000 0.077 0.000 0.814 7 A HN 0.490 nan 8.150 nan 0.000 0.446 8 T N -0.254 114.324 114.554 0.040 0.000 2.777 8 T HA -0.141 4.208 4.350 -0.001 0.000 0.266 8 T C 2.287 177.005 174.700 0.031 0.000 1.040 8 T CA 1.776 63.896 62.100 0.035 0.000 1.141 8 T CB -0.538 68.348 68.868 0.029 0.000 0.868 8 T HN 0.691 nan 8.240 nan 0.000 0.444 9 S N 1.421 117.138 115.700 0.027 0.000 2.382 9 S HA -0.056 4.413 4.470 -0.001 0.000 0.228 9 S C 2.073 176.688 174.600 0.025 0.000 1.027 9 S CA 0.823 59.038 58.200 0.025 0.000 0.991 9 S CB -0.528 62.686 63.200 0.022 0.000 0.823 9 S HN 0.314 nan 8.310 nan 0.000 0.469 10 L N 1.495 122.734 121.223 0.026 0.000 2.109 10 L HA 0.230 4.569 4.340 -0.001 0.000 0.207 10 L C 2.593 179.476 176.870 0.022 0.000 1.086 10 L CA 1.624 56.477 54.840 0.021 0.000 0.760 10 L CB -0.715 41.357 42.059 0.022 0.000 0.910 10 L HN 0.290 nan 8.230 nan 0.000 0.437 11 R N -0.557 119.962 120.500 0.031 0.000 2.094 11 R HA -0.220 4.119 4.340 -0.001 0.000 0.239 11 R C 2.466 178.785 176.300 0.031 0.000 1.137 11 R CA 2.069 58.189 56.100 0.034 0.000 0.943 11 R CB -0.204 30.119 30.300 0.040 0.000 0.850 11 R HN 0.239 nan 8.270 nan 0.000 0.433 12 R N -0.566 119.952 120.500 0.029 0.000 2.081 12 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 12 R C 2.249 178.566 176.300 0.029 0.000 1.131 12 R CA 1.553 57.670 56.100 0.029 0.000 0.960 12 R CB -0.341 29.975 30.300 0.026 0.000 0.856 12 R HN 0.340 nan 8.270 nan 0.000 0.436 13 A N 0.655 123.491 122.820 0.027 0.000 1.902 13 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 13 A C 1.979 179.580 177.584 0.028 0.000 1.181 13 A CA 1.188 53.242 52.037 0.028 0.000 0.623 13 A CB -0.554 18.460 19.000 0.022 0.000 0.818 13 A HN 0.248 nan 8.150 nan 0.000 0.443 14 L N -0.294 120.941 121.223 0.021 0.000 2.622 14 L HA -0.097 4.243 4.340 -0.001 0.000 0.233 14 L C 1.768 178.659 176.870 0.035 0.000 1.156 14 L CA 0.680 55.532 54.840 0.020 0.000 0.866 14 L CB -0.405 41.657 42.059 0.005 0.000 0.980 14 L HN 0.534 nan 8.230 nan 0.000 0.448 15 E N -0.566 119.657 120.200 0.038 0.000 2.447 15 E HA -0.027 4.322 4.350 -0.001 0.000 0.195 15 E C 0.353 176.977 176.600 0.041 0.000 1.028 15 E CA -0.077 56.349 56.400 0.042 0.000 0.876 15 E CB 0.110 29.833 29.700 0.038 0.000 0.885 15 E HN 0.237 nan 8.360 nan 0.000 0.500 16 N N 1.532 120.256 118.700 0.040 0.000 2.501 16 N HA 0.106 4.845 4.740 -0.001 0.000 0.245 16 N C -2.148 173.392 175.510 0.049 0.000 0.974 16 N CA -2.312 50.762 53.050 0.041 0.000 0.941 16 N CB 1.421 39.932 38.487 0.039 0.000 1.122 16 N HN -0.311 nan 8.380 nan 0.000 0.507 17 P HA -0.192 nan 4.420 nan 0.000 0.214 17 P C -0.061 177.278 177.300 0.065 0.000 1.172 17 P CA 1.556 64.688 63.100 0.053 0.000 0.925 17 P CB -0.019 31.705 31.700 0.041 0.000 0.793 18 D N -1.232 119.201 120.400 0.055 0.000 2.396 18 D HA 0.021 4.661 4.640 -0.001 0.000 0.255 18 D C -0.355 175.999 176.300 0.090 0.000 1.224 18 D CA 0.109 54.146 54.000 0.061 0.000 0.894 18 D CB -0.976 39.846 40.800 0.037 0.000 0.939 18 D HN -0.041 nan 8.370 nan 0.000 0.506 19 S N 0.160 115.926 115.700 0.109 0.000 2.462 19 S HA 0.467 4.936 4.470 -0.001 0.000 0.294 19 S C -1.045 173.682 174.600 0.212 0.000 1.144 19 S CA -0.757 57.519 58.200 0.127 0.000 1.088 19 S CB 0.589 63.836 63.200 0.078 0.000 1.009 19 S HN 0.290 nan 8.310 nan 0.000 0.484 20 F N 3.727 123.692 119.950 0.025 0.000 2.496 20 F HA 0.548 5.074 4.527 -0.001 0.000 0.341 20 F C -1.148 174.668 175.800 0.027 0.000 1.134 20 F CA -1.225 56.790 58.000 0.025 0.000 0.968 20 F CB 0.504 39.526 39.000 0.036 0.000 1.205 20 F HN 0.366 nan 8.300 nan 0.000 0.436 21 I N 6.666 126.975 120.570 -0.435 0.000 2.337 21 I HA 0.241 4.410 4.170 -0.001 0.000 0.291 21 I C -0.324 175.501 176.117 -0.486 0.000 1.046 21 I CA -0.314 60.786 61.300 -0.333 0.000 1.324 21 I CB 0.931 38.774 38.000 -0.261 0.000 1.409 21 I HN 0.231 nan 8.210 nan 0.000 0.494 22 V N 6.595 126.397 119.914 -0.186 0.000 2.370 22 V HA 0.709 4.828 4.120 -0.001 0.000 0.279 22 V C 0.230 176.291 176.094 -0.055 0.000 1.029 22 V CA -0.317 61.946 62.300 -0.061 0.000 0.870 22 V CB 1.347 33.318 31.823 0.246 0.000 0.984 22 V HN 0.828 nan 8.190 nan 0.000 0.451 23 A N 8.669 131.389 122.820 -0.166 0.000 2.763 23 A HA 0.699 5.018 4.320 -0.001 0.000 0.325 23 A C -2.682 174.815 177.584 -0.145 0.000 1.209 23 A CA -1.460 50.478 52.037 -0.165 0.000 0.764 23 A CB 0.836 19.742 19.000 -0.156 0.000 1.120 23 A HN 0.577 nan 8.150 nan 0.000 0.463 24 P HA 0.180 nan 4.420 nan 0.000 0.269 24 P C 0.586 177.882 177.300 -0.007 0.000 1.209 24 P CA 0.470 63.487 63.100 -0.139 0.000 0.776 24 P CB 0.960 32.285 31.700 -0.624 0.000 0.876 25 G N 1.358 110.222 108.800 0.106 0.000 2.403 25 G HA2 0.493 4.453 3.960 -0.001 0.000 0.259 25 G HA3 0.493 4.453 3.960 -0.001 0.000 0.259 25 G C -0.248 174.706 174.900 0.090 0.000 1.244 25 G CA -0.339 44.861 45.100 0.168 0.000 0.849 25 G HN 0.475 nan 8.290 nan 0.000 0.532 26 V N 0.459 120.399 119.914 0.043 0.000 3.078 26 V HA 0.748 4.867 4.120 -0.001 0.000 0.311 26 V C -0.159 175.952 176.094 0.028 0.000 1.138 26 V CA -0.962 61.333 62.300 -0.009 0.000 1.007 26 V CB 1.516 33.282 31.823 -0.095 0.000 1.045 26 V HN 1.026 nan 8.190 nan 0.000 0.432 27 Y N -0.395 119.877 120.300 -0.047 0.000 2.617 27 Y HA 0.596 5.145 4.550 -0.001 0.000 0.280 27 Y C -0.079 175.792 175.900 -0.048 0.000 1.005 27 Y CA 0.117 58.184 58.100 -0.054 0.000 1.194 27 Y CB 0.233 38.681 38.460 -0.019 0.000 1.405 27 Y HN 0.763 nan 8.280 nan 0.000 0.580 28 D N -0.208 119.904 120.400 -0.480 0.000 3.158 28 D HA 0.325 4.964 4.640 -0.001 0.000 0.314 28 D C 1.275 177.433 176.300 -0.237 0.000 1.308 28 D CA -0.066 53.787 54.000 -0.245 0.000 1.001 28 D CB 0.550 41.266 40.800 -0.140 0.000 1.389 28 D HN 0.030 nan 8.370 nan 0.000 0.595 29 G N -0.135 108.574 108.800 -0.152 0.000 2.394 29 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.214 29 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.214 29 G C 1.698 176.531 174.900 -0.112 0.000 1.176 29 G CA 0.800 45.837 45.100 -0.106 0.000 0.786 29 G HN 0.334 nan 8.290 nan 0.000 0.533 30 L N 1.561 122.712 121.223 -0.120 0.000 1.970 30 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 30 L C 3.393 180.177 176.870 -0.145 0.000 1.071 30 L CA 1.888 56.666 54.840 -0.103 0.000 0.751 30 L CB -0.704 41.311 42.059 -0.073 0.000 0.889 30 L HN 0.426 nan 8.230 nan 0.000 0.432 31 S N 0.070 115.597 115.700 -0.288 0.000 2.392 31 S HA -0.289 4.181 4.470 -0.001 0.000 0.232 31 S C 2.081 176.585 174.600 -0.161 0.000 1.041 31 S CA 1.222 59.252 58.200 -0.284 0.000 1.026 31 S CB -0.734 62.102 63.200 -0.606 0.000 0.845 31 S HN 0.413 nan 8.310 nan 0.000 0.465 32 A N 2.608 125.329 122.820 -0.165 0.000 1.872 32 A HA 0.033 4.353 4.320 -0.001 0.000 0.214 32 A C 2.378 179.937 177.584 -0.041 0.000 1.187 32 A CA 1.009 52.990 52.037 -0.093 0.000 0.614 32 A CB -0.527 18.416 19.000 -0.096 0.000 0.826 32 A HN 0.397 nan 8.150 nan 0.000 0.442 33 R N -0.250 120.225 120.500 -0.042 0.000 2.103 33 R HA -0.120 4.219 4.340 -0.001 0.000 0.242 33 R C 2.081 178.387 176.300 0.010 0.000 1.142 33 R CA 1.515 57.608 56.100 -0.012 0.000 0.960 33 R CB -1.249 29.044 30.300 -0.012 0.000 0.858 33 R HN 0.432 nan 8.270 nan 0.000 0.439 34 V N 0.960 120.877 119.914 0.004 0.000 2.323 34 V HA -0.170 3.950 4.120 -0.001 0.000 0.244 34 V C 2.524 178.664 176.094 0.077 0.000 1.041 34 V CA 1.730 64.048 62.300 0.029 0.000 1.025 34 V CB -0.782 31.052 31.823 0.018 0.000 0.656 34 V HN 0.330 nan 8.190 nan 0.000 0.451 35 A N -0.307 122.566 122.820 0.089 0.000 1.972 35 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 35 A C 2.164 179.900 177.584 0.254 0.000 1.169 35 A CA 1.723 53.879 52.037 0.198 0.000 0.635 35 A CB -0.499 18.554 19.000 0.089 0.000 0.810 35 A HN 0.529 nan 8.150 nan 0.000 0.446 36 L N -0.683 120.617 121.223 0.130 0.000 2.156 36 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 36 L C 2.669 179.578 176.870 0.065 0.000 1.095 36 L CA 1.201 56.101 54.840 0.101 0.000 0.770 36 L CB -0.313 41.779 42.059 0.055 0.000 0.914 36 L HN 0.268 nan 8.230 nan 0.000 0.439 37 S N 0.181 115.911 115.700 0.050 0.000 2.423 37 S HA -0.100 4.370 4.470 -0.001 0.000 0.231 37 S C 2.204 176.808 174.600 0.006 0.000 1.014 37 S CA 0.992 59.206 58.200 0.023 0.000 0.965 37 S CB -0.221 62.990 63.200 0.019 0.000 0.785 37 S HN 0.475 nan 8.310 nan 0.000 0.495 38 A N 0.744 123.583 122.820 0.032 0.000 2.019 38 A HA 0.313 4.632 4.320 -0.001 0.000 0.219 38 A C 1.824 179.293 177.584 -0.192 0.000 1.164 38 A CA 1.373 53.389 52.037 -0.036 0.000 0.644 38 A CB -0.841 18.213 19.000 0.090 0.000 0.805 38 A HN 1.027 nan 8.150 nan 0.000 0.449 39 G N -2.983 105.743 108.800 -0.124 0.000 2.138 39 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.193 39 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.193 39 G C 0.010 174.794 174.900 -0.193 0.000 0.998 39 G CA -0.125 44.881 45.100 -0.158 0.000 0.668 39 G HN 0.311 nan 8.290 nan 0.000 0.516 40 F N 0.417 120.379 119.950 0.020 0.000 2.406 40 F HA 0.489 5.016 4.527 -0.001 0.000 0.327 40 F C 1.227 177.040 175.800 0.022 0.000 1.153 40 F CA 0.357 58.375 58.000 0.029 0.000 1.218 40 F CB 0.869 39.891 39.000 0.037 0.000 1.215 40 F HN -0.024 nan 8.300 nan 0.000 0.570 41 D N 0.647 121.201 120.400 0.256 0.000 2.513 41 D HA 0.439 5.078 4.640 -0.001 0.000 0.222 41 D C -0.833 175.527 176.300 0.100 0.000 1.210 41 D CA 0.159 54.238 54.000 0.131 0.000 0.825 41 D CB 0.820 41.679 40.800 0.099 0.000 1.037 41 D HN 0.502 nan 8.370 nan 0.000 0.506 42 A N 0.489 123.377 122.820 0.113 0.000 2.565 42 A HA 0.589 4.908 4.320 -0.001 0.000 0.298 42 A C -1.685 175.917 177.584 0.030 0.000 1.062 42 A CA -0.635 51.431 52.037 0.050 0.000 0.723 42 A CB 0.696 19.703 19.000 0.012 0.000 1.282 42 A HN 0.080 nan 8.150 nan 0.000 0.400 43 L N 1.177 122.411 121.223 0.018 0.000 2.323 43 L HA 0.662 5.001 4.340 -0.001 0.000 0.265 43 L C -0.953 175.950 176.870 0.056 0.000 1.012 43 L CA -0.969 53.874 54.840 0.005 0.000 0.820 43 L CB 2.103 44.157 42.059 -0.008 0.000 1.334 43 L HN 0.797 nan 8.230 nan 0.000 0.427 44 Y N 2.281 122.532 120.300 -0.082 0.000 2.338 44 Y HA 0.412 4.961 4.550 -0.001 0.000 0.328 44 Y C -0.284 175.596 175.900 -0.033 0.000 0.965 44 Y CA -0.946 57.119 58.100 -0.058 0.000 1.208 44 Y CB 1.565 39.970 38.460 -0.090 0.000 1.132 44 Y HN 0.519 nan 8.280 nan 0.000 0.469 45 M N 6.666 125.980 119.600 -0.476 0.000 2.292 45 M HA 0.104 4.584 4.480 -0.001 0.000 0.342 45 M C -0.151 175.599 176.300 -0.916 0.000 1.538 45 M CA 0.287 55.289 55.300 -0.496 0.000 1.163 45 M CB 0.216 32.639 32.600 -0.295 0.000 1.823 45 M HN 0.837 nan 8.290 nan 0.000 0.462 46 T N 3.846 118.036 114.554 -0.608 0.000 2.761 46 T HA 0.324 4.673 4.350 -0.001 0.000 0.296 46 T C 1.267 175.893 174.700 -0.124 0.000 0.934 46 T CA 0.204 62.091 62.100 -0.356 0.000 1.091 46 T CB 0.799 69.604 68.868 -0.104 0.000 0.896 46 T HN 0.884 nan 8.240 nan 0.000 0.515 47 G N 3.763 112.539 108.800 -0.039 0.000 2.402 47 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.216 47 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.216 47 G C 1.779 176.731 174.900 0.088 0.000 1.162 47 G CA 0.782 45.914 45.100 0.054 0.000 0.777 47 G HN 0.937 nan 8.290 nan 0.000 0.539 48 A N 1.100 123.982 122.820 0.103 0.000 1.873 48 A HA 0.064 4.383 4.320 -0.001 0.000 0.218 48 A C 2.740 180.393 177.584 0.114 0.000 1.193 48 A CA 2.381 54.501 52.037 0.139 0.000 0.629 48 A CB -1.331 17.784 19.000 0.192 0.000 0.826 48 A HN 0.592 nan 8.150 nan 0.000 0.447 49 G N -0.999 107.839 108.800 0.064 0.000 2.514 49 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.217 49 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.217 49 G C 1.608 176.515 174.900 0.011 0.000 1.198 49 G CA 1.976 47.082 45.100 0.010 0.000 0.780 49 G HN 0.444 nan 8.290 nan 0.000 0.565 50 T N 1.927 116.520 114.554 0.065 0.000 2.620 50 T HA -0.229 4.121 4.350 -0.001 0.000 0.267 50 T C 2.754 177.467 174.700 0.022 0.000 1.044 50 T CA 2.402 64.532 62.100 0.050 0.000 1.161 50 T CB -0.710 68.173 68.868 0.026 0.000 0.862 50 T HN 0.476 nan 8.240 nan 0.000 0.438 51 A N 1.529 124.394 122.820 0.074 0.000 1.917 51 A HA 0.024 4.343 4.320 -0.001 0.000 0.219 51 A C 2.693 180.330 177.584 0.089 0.000 1.182 51 A CA 2.281 54.403 52.037 0.142 0.000 0.633 51 A CB -1.276 17.824 19.000 0.167 0.000 0.819 51 A HN 0.582 nan 8.150 nan 0.000 0.448 52 A N -0.882 121.957 122.820 0.032 0.000 1.865 52 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 52 A C 2.555 180.106 177.584 -0.054 0.000 1.191 52 A CA 2.488 54.511 52.037 -0.023 0.000 0.623 52 A CB -0.996 17.951 19.000 -0.088 0.000 0.826 52 A HN 0.693 nan 8.150 nan 0.000 0.444 53 S N -1.293 114.365 115.700 -0.070 0.000 2.395 53 S HA -0.048 4.421 4.470 -0.001 0.000 0.225 53 S C 1.881 176.466 174.600 -0.025 0.000 1.027 53 S CA 1.336 59.536 58.200 0.000 0.000 0.965 53 S CB -0.355 62.973 63.200 0.213 0.000 0.812 53 S HN 0.234 nan 8.310 nan 0.000 0.482 54 V N 1.590 121.431 119.914 -0.122 0.000 2.302 54 V HA -0.008 4.111 4.120 -0.001 0.000 0.243 54 V C 2.121 178.009 176.094 -0.343 0.000 1.036 54 V CA 1.698 63.828 62.300 -0.284 0.000 1.020 54 V CB -0.539 30.986 31.823 -0.497 0.000 0.657 54 V HN 0.629 nan 8.190 nan 0.000 0.453 55 H N -0.767 118.318 119.070 0.025 0.000 2.729 55 H HA 0.326 4.881 4.556 -0.001 0.000 0.263 55 H C 1.627 176.965 175.328 0.017 0.000 0.961 55 H CA 0.859 56.919 56.048 0.020 0.000 1.217 55 H CB 0.509 30.284 29.762 0.021 0.000 1.447 55 H HN 0.483 nan 8.280 nan 0.000 0.496 56 G N 1.746 110.607 108.800 0.102 0.000 2.401 56 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.283 56 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.283 56 G C -0.492 174.452 174.900 0.073 0.000 1.117 56 G CA 0.076 45.211 45.100 0.059 0.000 1.051 56 G HN 0.339 nan 8.290 nan 0.000 0.510 57 Q N -0.938 118.916 119.800 0.089 0.000 2.377 57 Q HA 0.810 5.150 4.340 -0.001 0.000 0.279 57 Q C 0.303 176.349 176.000 0.076 0.000 1.049 57 Q CA 0.323 56.177 55.803 0.085 0.000 0.825 57 Q CB 1.714 30.520 28.738 0.114 0.000 1.401 57 Q HN 1.411 nan 8.270 nan 0.000 0.404 58 A N 1.174 124.030 122.820 0.059 0.000 2.387 58 A HA 0.177 4.496 4.320 -0.001 0.000 0.251 58 A C -0.222 177.414 177.584 0.086 0.000 1.113 58 A CA 0.230 52.305 52.037 0.064 0.000 0.794 58 A CB -0.003 19.026 19.000 0.048 0.000 1.069 58 A HN 0.725 nan 8.150 nan 0.000 0.506 59 D N -0.080 120.380 120.400 0.101 0.000 2.558 59 D HA 0.382 5.021 4.640 -0.001 0.000 0.221 59 D C -0.513 175.843 176.300 0.093 0.000 1.143 59 D CA 0.350 54.420 54.000 0.116 0.000 1.010 59 D CB -0.687 40.204 40.800 0.151 0.000 1.068 59 D HN 0.328 nan 8.370 nan 0.000 0.511 60 L N 1.845 123.114 121.223 0.077 0.000 2.913 60 L HA 0.378 4.717 4.340 -0.001 0.000 0.283 60 L C 1.407 178.308 176.870 0.051 0.000 1.336 60 L CA -0.560 54.313 54.840 0.056 0.000 0.815 60 L CB 0.807 42.891 42.059 0.042 0.000 1.188 60 L HN 0.457 nan 8.230 nan 0.000 0.551 61 G N 0.180 109.021 108.800 0.068 0.000 2.180 61 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.263 61 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.263 61 G C 0.918 175.865 174.900 0.079 0.000 0.989 61 G CA 0.575 45.718 45.100 0.072 0.000 0.692 61 G HN 0.348 nan 8.290 nan 0.000 0.526 62 I N 0.480 121.087 120.570 0.062 0.000 2.493 62 I HA 0.007 4.177 4.170 -0.001 0.000 0.254 62 I C 1.994 178.118 176.117 0.012 0.000 1.160 62 I CA -0.154 61.147 61.300 0.001 0.000 1.445 62 I CB -1.629 36.342 38.000 -0.048 0.000 1.086 62 I HN 0.309 nan 8.210 nan 0.000 0.433 63 C N 1.839 121.220 119.300 0.136 0.000 2.637 63 C HA 0.308 4.767 4.460 -0.001 0.000 0.418 63 C C 1.306 176.401 174.990 0.175 0.000 1.319 63 C CA 0.085 59.230 59.018 0.212 0.000 1.949 63 C CB 0.333 28.217 27.740 0.239 0.000 2.639 63 C HN 0.400 nan 8.230 nan 0.000 0.594 64 T N 1.633 116.234 114.554 0.079 0.000 2.952 64 T HA 0.323 4.673 4.350 -0.001 0.000 0.286 64 T C 0.927 175.448 174.700 -0.299 0.000 1.024 64 T CA -0.716 61.366 62.100 -0.030 0.000 1.029 64 T CB 0.752 69.619 68.868 -0.002 0.000 1.094 64 T HN 0.570 nan 8.240 nan 0.000 0.515 65 L N 3.808 124.719 121.223 -0.520 0.000 2.013 65 L HA -0.113 4.226 4.340 -0.001 0.000 0.212 65 L C 1.948 178.660 176.870 -0.264 0.000 1.073 65 L CA 2.262 56.712 54.840 -0.649 0.000 0.753 65 L CB -1.063 40.734 42.059 -0.437 0.000 0.890 65 L HN 0.733 nan 8.230 nan 0.000 0.432 66 N N -0.019 118.593 118.700 -0.147 0.000 2.137 66 N HA -0.200 4.539 4.740 -0.001 0.000 0.190 66 N C 1.461 176.932 175.510 -0.065 0.000 1.017 66 N CA 1.746 54.749 53.050 -0.077 0.000 0.859 66 N CB -0.450 38.012 38.487 -0.042 0.000 1.002 66 N HN 0.503 nan 8.380 nan 0.000 0.428 67 D N -0.283 120.083 120.400 -0.056 0.000 2.144 67 D HA 0.021 4.660 4.640 -0.001 0.000 0.207 67 D C 1.942 178.208 176.300 -0.056 0.000 0.970 67 D CA 0.686 54.673 54.000 -0.023 0.000 0.853 67 D CB -0.136 40.712 40.800 0.080 0.000 1.007 67 D HN 0.109 nan 8.370 nan 0.000 0.469 68 M N 0.545 120.100 119.600 -0.076 0.000 2.149 68 M HA -0.102 4.378 4.480 -0.001 0.000 0.261 68 M C 2.079 178.325 176.300 -0.089 0.000 1.064 68 M CA 0.998 56.270 55.300 -0.045 0.000 1.102 68 M CB -0.744 31.851 32.600 -0.008 0.000 1.369 68 M HN 0.005 nan 8.290 nan 0.000 0.408 69 R N 0.398 120.848 120.500 -0.084 0.000 2.062 69 R HA 0.017 4.356 4.340 -0.001 0.000 0.226 69 R C 2.070 178.264 176.300 -0.175 0.000 1.125 69 R CA 1.464 57.481 56.100 -0.139 0.000 0.966 69 R CB -0.425 29.876 30.300 0.002 0.000 0.861 69 R HN 0.289 nan 8.270 nan 0.000 0.433 70 A N 1.606 124.357 122.820 -0.115 0.000 1.927 70 A HA -0.260 4.060 4.320 -0.001 0.000 0.220 70 A C 1.979 179.491 177.584 -0.119 0.000 1.185 70 A CA 2.070 54.045 52.037 -0.102 0.000 0.639 70 A CB -0.801 18.155 19.000 -0.073 0.000 0.820 70 A HN 0.435 nan 8.150 nan 0.000 0.451 71 N N -0.186 118.440 118.700 -0.123 0.000 2.106 71 N HA -0.034 4.705 4.740 -0.001 0.000 0.188 71 N C 1.849 177.259 175.510 -0.167 0.000 1.029 71 N CA 1.719 54.695 53.050 -0.123 0.000 0.848 71 N CB -0.476 37.952 38.487 -0.098 0.000 1.007 71 N HN 0.391 nan 8.380 nan 0.000 0.423 72 A N 0.534 123.206 122.820 -0.248 0.000 1.908 72 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 72 A C 2.137 179.562 177.584 -0.266 0.000 1.181 72 A CA 1.777 53.613 52.037 -0.336 0.000 0.627 72 A CB -0.681 17.914 19.000 -0.675 0.000 0.818 72 A HN 0.509 nan 8.150 nan 0.000 0.445 73 E N -0.725 119.333 120.200 -0.235 0.000 2.107 73 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 73 E C 2.049 178.576 176.600 -0.122 0.000 0.982 73 E CA 1.486 57.784 56.400 -0.170 0.000 0.809 73 E CB -0.160 29.455 29.700 -0.142 0.000 0.756 73 E HN 0.727 nan 8.360 nan 0.000 0.459 74 M N 0.089 119.620 119.600 -0.114 0.000 2.132 74 M HA -0.077 4.402 4.480 -0.001 0.000 0.263 74 M C 1.773 178.020 176.300 -0.088 0.000 1.065 74 M CA 1.633 56.879 55.300 -0.089 0.000 1.122 74 M CB -0.502 32.050 32.600 -0.079 0.000 1.365 74 M HN 0.061 nan 8.290 nan 0.000 0.411 75 I N 0.169 120.676 120.570 -0.105 0.000 2.179 75 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 75 I C 2.290 178.358 176.117 -0.082 0.000 1.088 75 I CA 1.416 62.657 61.300 -0.097 0.000 1.357 75 I CB -0.806 37.126 38.000 -0.114 0.000 1.051 75 I HN 0.381 nan 8.210 nan 0.000 0.409 76 S N 0.600 116.242 115.700 -0.096 0.000 2.465 76 S HA -0.120 4.350 4.470 -0.001 0.000 0.241 76 S C 1.440 176.009 174.600 -0.053 0.000 1.000 76 S CA 1.105 59.261 58.200 -0.074 0.000 0.964 76 S CB -0.286 62.860 63.200 -0.090 0.000 0.763 76 S HN 0.442 nan 8.310 nan 0.000 0.512 77 N N -0.095 118.573 118.700 -0.055 0.000 2.171 77 N HA 0.299 5.038 4.740 -0.001 0.000 0.212 77 N C 1.101 176.589 175.510 -0.036 0.000 1.184 77 N CA 0.003 53.028 53.050 -0.043 0.000 0.888 77 N CB 0.277 38.736 38.487 -0.047 0.000 1.038 77 N HN 0.332 nan 8.380 nan 0.000 0.517 78 I N -0.084 120.464 120.570 -0.037 0.000 2.252 78 I HA -0.120 4.049 4.170 -0.001 0.000 0.245 78 I C 0.939 177.045 176.117 -0.018 0.000 1.102 78 I CA 1.173 62.456 61.300 -0.028 0.000 1.385 78 I CB 0.180 38.160 38.000 -0.033 0.000 1.064 78 I HN -0.092 nan 8.210 nan 0.000 0.414 79 S N -0.011 115.679 115.700 -0.015 0.000 2.130 79 S HA 0.314 4.783 4.470 -0.001 0.000 0.165 79 S C -1.667 172.929 174.600 -0.007 0.000 1.677 79 S CA -1.569 56.627 58.200 -0.006 0.000 1.227 79 S CB 0.320 63.523 63.200 0.005 0.000 1.115 79 S HN -0.127 nan 8.310 nan 0.000 0.452 80 P HA -0.191 nan 4.420 nan 0.000 0.219 80 P C 1.324 178.623 177.300 -0.002 0.000 1.153 80 P CA 1.578 64.671 63.100 -0.010 0.000 0.865 80 P CB 0.026 31.719 31.700 -0.011 0.000 0.788 81 S N -3.936 111.765 115.700 0.003 0.000 2.575 81 S HA 0.067 4.536 4.470 -0.001 0.000 0.215 81 S C 0.720 175.329 174.600 0.015 0.000 0.966 81 S CA -0.012 58.193 58.200 0.009 0.000 0.911 81 S CB -0.972 62.233 63.200 0.009 0.000 0.780 81 S HN -0.008 nan 8.310 nan 0.000 0.514 82 T N 5.108 119.671 114.554 0.016 0.000 2.749 82 T HA 0.420 4.769 4.350 -0.001 0.000 0.295 82 T C -2.710 172.001 174.700 0.019 0.000 0.936 82 T CA -1.191 60.923 62.100 0.024 0.000 1.060 82 T CB 1.088 69.974 68.868 0.029 0.000 0.904 82 T HN 0.162 nan 8.240 nan 0.000 0.500 83 P HA 0.199 nan 4.420 nan 0.000 0.267 83 P C -0.991 176.321 177.300 0.020 0.000 1.200 83 P CA -0.270 62.843 63.100 0.022 0.000 0.772 83 P CB 0.498 32.211 31.700 0.022 0.000 0.855 84 V N 4.652 124.578 119.914 0.020 0.000 2.531 84 V HA 0.368 4.488 4.120 -0.001 0.000 0.301 84 V C 0.144 176.268 176.094 0.049 0.000 1.034 84 V CA -0.437 61.871 62.300 0.013 0.000 0.865 84 V CB 1.824 33.631 31.823 -0.027 0.000 0.995 84 V HN 0.390 nan 8.190 nan 0.000 0.424 85 I N 4.387 125.010 120.570 0.087 0.000 2.337 85 I HA 0.624 4.794 4.170 -0.001 0.000 0.285 85 I C 0.447 176.655 176.117 0.152 0.000 1.041 85 I CA -0.204 61.203 61.300 0.178 0.000 1.199 85 I CB 1.302 39.443 38.000 0.236 0.000 1.370 85 I HN 0.721 nan 8.210 nan 0.000 0.470 86 A N 4.918 127.812 122.820 0.122 0.000 2.317 86 A HA 0.388 4.708 4.320 -0.001 0.000 0.327 86 A C -0.428 177.180 177.584 0.040 0.000 1.178 86 A CA -0.623 51.409 52.037 -0.009 0.000 0.817 86 A CB 0.927 19.881 19.000 -0.075 0.000 1.189 86 A HN 0.626 nan 8.150 nan 0.000 0.489 87 D N 1.559 121.852 120.400 -0.179 0.000 2.443 87 D HA 0.353 4.993 4.640 -0.001 0.000 0.239 87 D C 0.623 176.970 176.300 0.079 0.000 1.136 87 D CA 1.112 54.920 54.000 -0.319 0.000 0.879 87 D CB 1.016 41.737 40.800 -0.131 0.000 1.195 87 D HN 0.543 nan 8.370 nan 0.000 0.443 88 A N 3.227 126.068 122.820 0.036 0.000 2.624 88 A HA 0.233 4.552 4.320 -0.001 0.000 0.287 88 A C 0.733 178.299 177.584 -0.030 0.000 1.087 88 A CA 0.106 52.281 52.037 0.228 0.000 0.964 88 A CB 0.168 19.281 19.000 0.189 0.000 1.231 88 A HN 0.609 nan 8.150 nan 0.000 0.551 89 D N -0.126 120.266 120.400 -0.014 0.000 3.927 89 D HA -0.245 4.394 4.640 -0.001 0.000 0.142 89 D C 1.273 177.457 176.300 -0.193 0.000 0.830 89 D CA 3.177 57.114 54.000 -0.105 0.000 1.091 89 D CB -1.122 39.550 40.800 -0.214 0.000 0.495 89 D HN 0.752 nan 8.370 nan 0.000 0.489 90 T N -2.299 112.013 114.554 -0.404 0.000 3.085 90 T HA 0.499 4.849 4.350 -0.001 0.000 0.264 90 T C 1.286 175.827 174.700 -0.265 0.000 1.019 90 T CA 1.187 63.139 62.100 -0.248 0.000 0.910 90 T CB 0.682 69.451 68.868 -0.165 0.000 1.059 90 T HN 1.261 nan 8.240 nan 0.000 0.542 91 G N 1.243 109.774 108.800 -0.449 0.000 2.194 91 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.236 91 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.236 91 G C 0.487 175.339 174.900 -0.080 0.000 0.987 91 G CA 0.026 45.014 45.100 -0.187 0.000 0.635 91 G HN 0.701 nan 8.290 nan 0.000 0.520 92 Y N -1.647 118.650 120.300 -0.006 0.000 4.798 92 Y HA -0.042 4.507 4.550 -0.001 0.000 0.237 92 Y C 1.665 177.562 175.900 -0.004 0.000 1.017 92 Y CA 1.915 60.011 58.100 -0.006 0.000 2.010 92 Y CB -1.555 36.895 38.460 -0.016 0.000 1.582 92 Y HN 1.923 nan 8.280 nan 0.000 0.621 93 G N -1.545 107.281 108.800 0.042 0.000 2.404 93 G HA2 0.472 4.431 3.960 -0.001 0.000 0.253 93 G HA3 0.472 4.431 3.960 -0.001 0.000 0.253 93 G C 0.138 175.046 174.900 0.013 0.000 1.253 93 G CA -0.167 44.953 45.100 0.032 0.000 0.917 93 G HN 0.673 nan 8.290 nan 0.000 0.480 94 G N -0.229 108.580 108.800 0.015 0.000 2.553 94 G HA2 0.498 4.458 3.960 -0.001 0.000 0.278 94 G HA3 0.498 4.458 3.960 -0.001 0.000 0.278 94 G C -0.869 174.036 174.900 0.009 0.000 1.349 94 G CA 0.071 45.177 45.100 0.009 0.000 1.037 94 G HN 0.430 nan 8.290 nan 0.000 0.508 95 P HA -0.148 nan 4.420 nan 0.000 0.216 95 P C 1.895 179.199 177.300 0.006 0.000 1.154 95 P CA 1.113 64.215 63.100 0.003 0.000 0.865 95 P CB 0.030 31.729 31.700 -0.002 0.000 0.789 96 I N -2.483 118.092 120.570 0.007 0.000 2.454 96 I HA -0.228 3.941 4.170 -0.001 0.000 0.254 96 I C 2.271 178.394 176.117 0.010 0.000 1.156 96 I CA 1.234 62.539 61.300 0.007 0.000 1.433 96 I CB -0.461 37.544 38.000 0.007 0.000 1.082 96 I HN -0.035 nan 8.210 nan 0.000 0.432 97 M N -0.484 119.126 119.600 0.018 0.000 2.276 97 M HA -0.036 4.443 4.480 -0.001 0.000 0.262 97 M C 2.568 178.885 176.300 0.028 0.000 1.098 97 M CA 1.129 56.448 55.300 0.031 0.000 1.167 97 M CB -0.793 31.838 32.600 0.052 0.000 1.337 97 M HN 0.035 nan 8.290 nan 0.000 0.446 98 V N 1.375 121.303 119.914 0.023 0.000 2.363 98 V HA -0.327 3.792 4.120 -0.001 0.000 0.254 98 V C 2.737 178.833 176.094 0.003 0.000 1.074 98 V CA 2.054 64.367 62.300 0.021 0.000 1.069 98 V CB -1.513 30.325 31.823 0.025 0.000 0.659 98 V HN 0.489 nan 8.190 nan 0.000 0.455 99 A N 0.762 123.583 122.820 0.002 0.000 1.849 99 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 99 A C 2.334 179.901 177.584 -0.029 0.000 1.202 99 A CA 2.187 54.220 52.037 -0.006 0.000 0.629 99 A CB -0.573 18.427 19.000 -0.000 0.000 0.834 99 A HN 0.566 nan 8.150 nan 0.000 0.447 100 R N -0.827 119.658 120.500 -0.025 0.000 2.152 100 R HA -0.079 4.261 4.340 -0.001 0.000 0.232 100 R C 2.063 178.322 176.300 -0.068 0.000 1.117 100 R CA 1.652 57.733 56.100 -0.033 0.000 0.981 100 R CB -1.110 29.179 30.300 -0.018 0.000 0.870 100 R HN 0.542 nan 8.270 nan 0.000 0.451 101 T N 0.876 115.366 114.554 -0.107 0.000 2.737 101 T HA -0.084 4.266 4.350 -0.001 0.000 0.265 101 T C 1.900 176.345 174.700 -0.425 0.000 1.038 101 T CA 1.852 63.800 62.100 -0.253 0.000 1.144 101 T CB -0.241 68.487 68.868 -0.233 0.000 0.866 101 T HN 0.306 nan 8.240 nan 0.000 0.434 102 T N 2.041 116.387 114.554 -0.348 0.000 2.821 102 T HA -0.063 4.286 4.350 -0.001 0.000 0.267 102 T C 1.934 176.536 174.700 -0.164 0.000 1.046 102 T CA 1.147 63.030 62.100 -0.363 0.000 1.139 102 T CB -0.216 68.584 68.868 -0.113 0.000 0.871 102 T HN 0.509 nan 8.240 nan 0.000 0.454 103 E N 1.164 121.312 120.200 -0.086 0.000 2.017 103 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 103 E C 2.547 179.135 176.600 -0.019 0.000 0.997 103 E CA 1.064 57.444 56.400 -0.033 0.000 0.804 103 E CB -0.172 29.515 29.700 -0.021 0.000 0.757 103 E HN 0.496 nan 8.360 nan 0.000 0.448 104 Q N -0.400 119.392 119.800 -0.013 0.000 2.118 104 Q HA -0.244 4.095 4.340 -0.001 0.000 0.211 104 Q C 2.011 178.057 176.000 0.077 0.000 0.998 104 Q CA 1.799 57.620 55.803 0.030 0.000 0.872 104 Q CB -0.233 28.535 28.738 0.050 0.000 0.925 104 Q HN 0.330 nan 8.270 nan 0.000 0.414 105 Y N 0.136 120.320 120.300 -0.194 0.000 2.263 105 Y HA -0.128 4.421 4.550 -0.001 0.000 0.292 105 Y C 2.594 178.416 175.900 -0.130 0.000 1.130 105 Y CA 0.795 58.773 58.100 -0.204 0.000 1.179 105 Y CB -0.400 37.831 38.460 -0.382 0.000 0.998 105 Y HN 0.044 nan 8.280 nan 0.000 0.532 106 S N 0.064 115.790 115.700 0.043 0.000 2.365 106 S HA -0.250 4.219 4.470 -0.001 0.000 0.221 106 S C 2.047 176.653 174.600 0.010 0.000 1.037 106 S CA 1.617 59.835 58.200 0.030 0.000 1.060 106 S CB -0.351 62.864 63.200 0.026 0.000 0.974 106 S HN 0.414 nan 8.310 nan 0.000 0.427 107 R N 0.838 121.339 120.500 0.001 0.000 2.211 107 R HA 0.002 4.342 4.340 -0.001 0.000 0.240 107 R C 2.140 178.426 176.300 -0.024 0.000 1.144 107 R CA 1.197 57.291 56.100 -0.009 0.000 0.992 107 R CB -0.378 29.915 30.300 -0.011 0.000 0.869 107 R HN 0.237 nan 8.270 nan 0.000 0.462 108 S N -0.964 114.713 115.700 -0.038 0.000 2.528 108 S HA 0.096 4.565 4.470 -0.001 0.000 0.219 108 S C 1.165 175.722 174.600 -0.071 0.000 0.985 108 S CA 0.704 58.859 58.200 -0.074 0.000 0.914 108 S CB 0.811 63.929 63.200 -0.137 0.000 0.776 108 S HN 0.672 nan 8.310 nan 0.000 0.526 109 G N 1.116 109.891 108.800 -0.042 0.000 2.132 109 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.234 109 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.234 109 G C 0.119 175.004 174.900 -0.026 0.000 0.989 109 G CA 0.018 45.102 45.100 -0.027 0.000 0.676 109 G HN 0.389 nan 8.290 nan 0.000 0.522 110 V N 0.516 120.407 119.914 -0.038 0.000 2.673 110 V HA 0.404 4.523 4.120 -0.001 0.000 0.303 110 V C 1.812 177.945 176.094 0.065 0.000 1.046 110 V CA 1.023 63.314 62.300 -0.015 0.000 1.126 110 V CB 1.044 32.841 31.823 -0.043 0.000 0.934 110 V HN 0.863 nan 8.190 nan 0.000 0.487 111 A N 3.769 126.633 122.820 0.073 0.000 1.903 111 A HA 0.590 4.909 4.320 -0.001 0.000 0.213 111 A C 1.055 178.731 177.584 0.153 0.000 1.185 111 A CA 1.172 53.265 52.037 0.093 0.000 0.628 111 A CB -0.018 19.018 19.000 0.060 0.000 0.830 111 A HN 1.303 nan 8.150 nan 0.000 0.446 112 A N -1.401 121.539 122.820 0.199 0.000 2.572 112 A HA 0.694 5.013 4.320 -0.001 0.000 0.295 112 A C -0.748 177.080 177.584 0.406 0.000 1.072 112 A CA -0.468 51.720 52.037 0.252 0.000 0.691 112 A CB 0.637 19.711 19.000 0.123 0.000 1.291 112 A HN 1.097 nan 8.150 nan 0.000 0.404 113 F N -0.759 119.287 119.950 0.160 0.000 2.650 113 F HA 0.898 5.424 4.527 -0.001 0.000 0.320 113 F C -0.536 175.379 175.800 0.192 0.000 1.091 113 F CA -0.986 57.116 58.000 0.169 0.000 0.962 113 F CB 1.285 40.408 39.000 0.205 0.000 1.363 113 F HN 0.874 nan 8.300 nan 0.000 0.482 114 H N -0.067 119.105 119.070 0.171 0.000 2.690 114 H HA 0.810 5.365 4.556 -0.001 0.000 0.368 114 H C -1.598 173.765 175.328 0.058 0.000 1.150 114 H CA -1.441 54.636 56.048 0.049 0.000 1.174 114 H CB 1.966 31.880 29.762 0.254 0.000 1.684 114 H HN 0.787 nan 8.280 nan 0.000 0.538 115 I N 2.657 123.323 120.570 0.160 0.000 2.534 115 I HA 0.221 4.390 4.170 -0.001 0.000 0.288 115 I C -0.062 176.147 176.117 0.154 0.000 1.077 115 I CA -0.772 60.601 61.300 0.121 0.000 1.051 115 I CB 2.129 40.170 38.000 0.068 0.000 1.234 115 I HN 0.877 nan 8.210 nan 0.000 0.425 116 E N 4.740 124.997 120.200 0.094 0.000 2.803 116 E HA 0.381 4.731 4.350 -0.001 0.000 0.250 116 E C -0.901 175.685 176.600 -0.024 0.000 1.102 116 E CA -0.470 55.917 56.400 -0.021 0.000 1.017 116 E CB 1.225 30.849 29.700 -0.125 0.000 1.346 116 E HN 0.584 nan 8.360 nan 0.000 0.532 117 D N -1.040 119.194 120.400 -0.277 0.000 2.571 117 D HA 0.077 4.717 4.640 -0.001 0.000 0.239 117 D C 0.058 176.237 176.300 -0.202 0.000 1.267 117 D CA -0.334 53.453 54.000 -0.356 0.000 0.823 117 D CB 0.072 40.328 40.800 -0.907 0.000 1.056 117 D HN 0.256 nan 8.370 nan 0.000 0.494 118 Q N 0.453 120.172 119.800 -0.136 0.000 2.631 118 Q HA 0.288 4.628 4.340 -0.001 0.000 0.210 118 Q C 0.807 176.771 176.000 -0.060 0.000 1.094 118 Q CA -0.538 55.211 55.803 -0.090 0.000 1.055 118 Q CB 1.355 30.051 28.738 -0.070 0.000 1.261 118 Q HN 0.227 nan 8.270 nan 0.000 0.615 119 V N -1.389 118.500 119.914 -0.042 0.000 3.319 119 V HA -0.054 4.066 4.120 -0.001 0.000 0.303 119 V C 1.209 177.284 176.094 -0.032 0.000 1.094 119 V CA -0.211 62.072 62.300 -0.028 0.000 1.106 119 V CB 0.553 32.367 31.823 -0.015 0.000 1.099 119 V HN 0.863 nan 8.190 nan 0.000 0.476 120 Q N 0.667 120.451 119.800 -0.026 0.000 2.226 120 Q HA -0.112 4.227 4.340 -0.001 0.000 0.204 120 Q C 1.371 177.358 176.000 -0.022 0.000 0.975 120 Q CA 1.702 57.483 55.803 -0.036 0.000 0.866 120 Q CB -0.245 28.483 28.738 -0.016 0.000 0.915 120 Q HN 1.075 nan 8.270 nan 0.000 0.440 121 T N 0.268 114.818 114.554 -0.006 0.000 4.099 121 T HA 0.202 4.551 4.350 -0.001 0.000 0.223 121 T C -0.233 174.468 174.700 0.003 0.000 0.968 121 T CA -0.613 61.490 62.100 0.006 0.000 0.966 121 T CB -0.403 68.470 68.868 0.008 0.000 1.328 121 T HN 0.154 nan 8.240 nan 0.000 0.783 122 K N 1.457 121.853 120.400 -0.006 0.000 2.542 122 K HA 0.025 4.344 4.320 -0.001 0.000 0.276 122 K C 0.336 176.949 176.600 0.021 0.000 0.963 122 K CA -0.199 56.086 56.287 -0.003 0.000 0.975 122 K CB 0.476 32.967 32.500 -0.014 0.000 0.901 122 K HN 0.673 nan 8.250 nan 0.000 0.506 123 R N 1.141 121.654 120.500 0.023 0.000 2.892 123 R HA 0.475 4.814 4.340 -0.001 0.000 0.265 123 R C -0.833 175.503 176.300 0.061 0.000 1.025 123 R CA -0.915 55.211 56.100 0.045 0.000 0.982 123 R CB 1.041 31.363 30.300 0.037 0.000 1.185 123 R HN 0.849 nan 8.270 nan 0.000 0.484 124 C N 2.155 121.513 119.300 0.096 0.000 2.590 124 C HA 0.179 4.639 4.460 -0.001 0.000 0.411 124 C C 2.033 177.092 174.990 0.116 0.000 1.420 124 C CA 0.614 59.714 59.018 0.137 0.000 1.643 124 C CB -0.646 27.212 27.740 0.196 0.000 2.528 124 C HN 0.960 nan 8.230 nan 0.000 0.606 125 G N 3.218 112.078 108.800 0.100 0.000 2.501 125 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.220 125 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.220 125 G C 1.344 176.235 174.900 -0.016 0.000 1.114 125 G CA 0.554 45.664 45.100 0.018 0.000 0.757 125 G HN 0.986 nan 8.290 nan 0.000 0.559 126 H N -0.424 118.686 119.070 0.067 0.000 2.547 126 H HA 0.225 4.780 4.556 -0.001 0.000 0.266 126 H C 0.766 176.128 175.328 0.056 0.000 0.988 126 H CA -0.145 55.944 56.048 0.069 0.000 1.147 126 H CB 0.289 30.109 29.762 0.097 0.000 1.365 126 H HN 0.251 nan 8.280 nan 0.000 0.589 127 L N 0.596 121.890 121.223 0.118 0.000 2.439 127 L HA 0.343 4.682 4.340 -0.001 0.000 0.261 127 L C 0.853 177.742 176.870 0.032 0.000 1.153 127 L CA -0.692 54.191 54.840 0.072 0.000 0.808 127 L CB 0.703 42.801 42.059 0.065 0.000 1.126 127 L HN 0.031 nan 8.230 nan 0.000 0.460 128 A N 0.445 123.282 122.820 0.028 0.000 2.271 128 A HA 0.615 4.934 4.320 -0.001 0.000 0.288 128 A C 0.923 178.515 177.584 0.013 0.000 1.094 128 A CA 0.392 52.438 52.037 0.014 0.000 0.828 128 A CB 0.652 19.661 19.000 0.014 0.000 1.091 128 A HN 1.039 nan 8.150 nan 0.000 0.493 129 G N -0.408 108.396 108.800 0.007 0.000 2.179 129 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.220 129 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.220 129 G C 0.219 175.121 174.900 0.003 0.000 0.990 129 G CA 0.229 45.333 45.100 0.006 0.000 0.646 129 G HN 0.773 nan 8.290 nan 0.000 0.517 130 K N 0.930 121.329 120.400 -0.001 0.000 2.472 130 K HA 0.276 4.596 4.320 -0.001 0.000 0.280 130 K C 0.226 176.824 176.600 -0.004 0.000 1.028 130 K CA 0.286 56.568 56.287 -0.009 0.000 1.045 130 K CB 0.491 32.976 32.500 -0.025 0.000 0.902 130 K HN 0.176 nan 8.250 nan 0.000 0.478 131 I N 5.565 126.130 120.570 -0.008 0.000 2.378 131 I HA 0.273 4.442 4.170 -0.001 0.000 0.291 131 I C 0.455 176.562 176.117 -0.018 0.000 0.992 131 I CA -0.454 60.845 61.300 -0.002 0.000 1.154 131 I CB 0.989 38.988 38.000 -0.001 0.000 1.315 131 I HN 0.525 nan 8.210 nan 0.000 0.448 132 L N 5.790 127.005 121.223 -0.013 0.000 2.793 132 L HA 0.740 5.079 4.340 -0.001 0.000 0.242 132 L C -0.486 176.354 176.870 -0.049 0.000 1.315 132 L CA -0.991 53.815 54.840 -0.057 0.000 1.263 132 L CB 1.704 43.703 42.059 -0.101 0.000 2.076 132 L HN 0.193 nan 8.230 nan 0.000 0.575 133 V N -0.772 119.094 119.914 -0.080 0.000 3.012 133 V HA 0.206 4.325 4.120 -0.001 0.000 0.307 133 V C -1.401 174.658 176.094 -0.058 0.000 1.166 133 V CA -1.020 61.253 62.300 -0.046 0.000 0.974 133 V CB 2.312 34.119 31.823 -0.027 0.000 1.040 133 V HN 0.787 nan 8.190 nan 0.000 0.428 134 D N 1.255 121.642 120.400 -0.021 0.000 2.362 134 D HA 0.027 4.667 4.640 -0.001 0.000 0.238 134 D C 1.151 177.452 176.300 0.001 0.000 1.212 134 D CA 0.037 54.025 54.000 -0.019 0.000 0.902 134 D CB 0.638 41.439 40.800 0.002 0.000 1.180 134 D HN 0.484 nan 8.370 nan 0.000 0.445 135 T N 0.565 115.117 114.554 -0.003 0.000 2.635 135 T HA -0.191 4.158 4.350 -0.001 0.000 0.267 135 T C 1.025 175.775 174.700 0.083 0.000 1.040 135 T CA 2.046 64.177 62.100 0.051 0.000 1.156 135 T CB -0.405 68.477 68.868 0.023 0.000 0.863 135 T HN 0.451 nan 8.240 nan 0.000 0.430 136 D N 0.794 121.217 120.400 0.038 0.000 2.103 136 D HA -0.093 4.546 4.640 -0.001 0.000 0.190 136 D C 2.354 178.674 176.300 0.033 0.000 0.997 136 D CA 1.629 55.643 54.000 0.025 0.000 0.833 136 D CB -0.798 40.008 40.800 0.010 0.000 0.961 136 D HN 0.343 nan 8.370 nan 0.000 0.447 137 T N -0.563 114.017 114.554 0.043 0.000 2.849 137 T HA -0.217 4.133 4.350 -0.001 0.000 0.270 137 T C 1.684 176.434 174.700 0.084 0.000 1.066 137 T CA 1.202 63.329 62.100 0.046 0.000 1.130 137 T CB -0.406 68.485 68.868 0.038 0.000 0.864 137 T HN 0.264 nan 8.240 nan 0.000 0.481 138 Y N 1.826 122.103 120.300 -0.039 0.000 2.201 138 Y HA 0.032 4.582 4.550 -0.001 0.000 0.292 138 Y C 2.221 178.104 175.900 -0.029 0.000 1.119 138 Y CA 0.278 58.353 58.100 -0.041 0.000 1.127 138 Y CB -0.587 37.840 38.460 -0.055 0.000 1.019 138 Y HN -0.023 nan 8.280 nan 0.000 0.514 139 V N 0.261 120.072 119.914 -0.173 0.000 2.453 139 V HA -0.343 3.776 4.120 -0.001 0.000 0.252 139 V C 2.214 178.203 176.094 -0.174 0.000 1.068 139 V CA 2.383 64.534 62.300 -0.248 0.000 1.070 139 V CB -1.371 30.394 31.823 -0.096 0.000 0.664 139 V HN 0.515 nan 8.190 nan 0.000 0.461 140 T N -0.353 114.144 114.554 -0.095 0.000 2.759 140 T HA -0.201 4.148 4.350 -0.001 0.000 0.269 140 T C 2.074 176.728 174.700 -0.077 0.000 1.042 140 T CA 1.609 63.671 62.100 -0.063 0.000 1.140 140 T CB -0.204 68.648 68.868 -0.026 0.000 0.864 140 T HN 0.505 nan 8.240 nan 0.000 0.455 141 R N 0.233 120.667 120.500 -0.110 0.000 2.062 141 R HA 0.088 4.427 4.340 -0.001 0.000 0.226 141 R C 2.420 178.650 176.300 -0.118 0.000 1.125 141 R CA 0.873 56.920 56.100 -0.088 0.000 0.966 141 R CB -0.271 29.991 30.300 -0.063 0.000 0.861 141 R HN 0.301 nan 8.270 nan 0.000 0.433 142 I N 0.820 121.247 120.570 -0.239 0.000 2.179 142 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 142 I C 2.397 178.453 176.117 -0.102 0.000 1.088 142 I CA 1.436 62.618 61.300 -0.197 0.000 1.357 142 I CB -0.975 36.844 38.000 -0.303 0.000 1.051 142 I HN 0.153 nan 8.210 nan 0.000 0.409 143 R N 0.938 121.375 120.500 -0.104 0.000 2.117 143 R HA -0.166 4.173 4.340 -0.001 0.000 0.243 143 R C 2.429 178.712 176.300 -0.028 0.000 1.143 143 R CA 1.742 57.806 56.100 -0.059 0.000 0.968 143 R CB -0.224 30.041 30.300 -0.057 0.000 0.863 143 R HN 0.405 nan 8.270 nan 0.000 0.444 144 A N 0.332 123.136 122.820 -0.026 0.000 1.883 144 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 144 A C 2.325 179.925 177.584 0.027 0.000 1.186 144 A CA 1.849 53.886 52.037 -0.001 0.000 0.624 144 A CB -0.902 18.097 19.000 -0.002 0.000 0.822 144 A HN 0.516 nan 8.150 nan 0.000 0.444 145 A N -0.079 122.770 122.820 0.048 0.000 1.873 145 A HA -0.000 4.319 4.320 -0.001 0.000 0.215 145 A C 2.333 179.984 177.584 0.111 0.000 1.186 145 A CA 2.292 54.406 52.037 0.129 0.000 0.616 145 A CB -1.350 17.762 19.000 0.185 0.000 0.823 145 A HN 1.150 nan 8.150 nan 0.000 0.442 146 V N -2.152 117.797 119.914 0.059 0.000 2.490 146 V HA -0.321 3.799 4.120 -0.001 0.000 0.250 146 V C 2.142 178.260 176.094 0.041 0.000 1.061 146 V CA 2.371 64.700 62.300 0.048 0.000 1.064 146 V CB -1.261 30.575 31.823 0.021 0.000 0.670 146 V HN 0.603 nan 8.190 nan 0.000 0.461 147 Q N 0.729 120.547 119.800 0.029 0.000 2.049 147 Q HA 0.081 4.421 4.340 -0.001 0.000 0.198 147 Q C 2.537 178.554 176.000 0.028 0.000 0.971 147 Q CA 1.653 57.469 55.803 0.022 0.000 0.833 147 Q CB -0.494 28.250 28.738 0.010 0.000 0.896 147 Q HN 0.727 nan 8.270 nan 0.000 0.434 148 A N 1.138 123.979 122.820 0.034 0.000 1.978 148 A HA -0.231 4.088 4.320 -0.001 0.000 0.220 148 A C 1.958 179.567 177.584 0.041 0.000 1.170 148 A CA 1.340 53.396 52.037 0.031 0.000 0.636 148 A CB -0.416 18.599 19.000 0.025 0.000 0.810 148 A HN 0.202 nan 8.150 nan 0.000 0.448 149 R N -0.353 120.186 120.500 0.065 0.000 2.080 149 R HA -0.193 4.146 4.340 -0.001 0.000 0.236 149 R C 2.519 178.849 176.300 0.051 0.000 1.137 149 R CA 1.936 58.081 56.100 0.074 0.000 0.943 149 R CB -0.314 30.043 30.300 0.095 0.000 0.846 149 R HN 0.911 nan 8.270 nan 0.000 0.431 150 Q N -0.492 119.334 119.800 0.043 0.000 2.402 150 Q HA -0.015 4.324 4.340 -0.001 0.000 0.206 150 Q C 1.831 177.846 176.000 0.024 0.000 0.919 150 Q CA 0.351 56.174 55.803 0.033 0.000 0.923 150 Q CB -0.046 28.709 28.738 0.030 0.000 1.048 150 Q HN 0.111 nan 8.270 nan 0.000 0.515 151 R N 1.775 122.288 120.500 0.022 0.000 2.139 151 R HA -0.120 4.219 4.340 -0.001 0.000 0.243 151 R C 2.072 178.381 176.300 0.015 0.000 1.145 151 R CA 1.972 58.082 56.100 0.016 0.000 0.976 151 R CB -0.193 30.115 30.300 0.013 0.000 0.866 151 R HN 0.620 nan 8.270 nan 0.000 0.449 152 I N -4.578 116.004 120.570 0.019 0.000 4.082 152 I HA 0.438 4.607 4.170 -0.001 0.000 0.337 152 I C 0.842 176.971 176.117 0.020 0.000 1.352 152 I CA 0.450 61.761 61.300 0.017 0.000 1.097 152 I CB 0.974 38.983 38.000 0.016 0.000 1.048 152 I HN 0.199 nan 8.210 nan 0.000 0.393 153 G N 1.764 110.578 108.800 0.024 0.000 2.189 153 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.267 153 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.267 153 G C 0.447 175.366 174.900 0.032 0.000 0.975 153 G CA 0.517 45.632 45.100 0.025 0.000 0.644 153 G HN 0.716 nan 8.290 nan 0.000 0.537 154 S N 0.020 115.743 115.700 0.039 0.000 2.533 154 S HA 0.346 4.816 4.470 -0.001 0.000 0.282 154 S C 0.904 175.540 174.600 0.061 0.000 1.304 154 S CA 0.375 58.605 58.200 0.049 0.000 1.063 154 S CB 0.668 63.902 63.200 0.057 0.000 0.881 154 S HN 0.190 nan 8.310 nan 0.000 0.493 155 D N 3.570 124.006 120.400 0.060 0.000 2.319 155 D HA 0.144 4.783 4.640 -0.001 0.000 0.230 155 D C 0.657 177.009 176.300 0.086 0.000 1.094 155 D CA 0.024 54.062 54.000 0.064 0.000 0.856 155 D CB -0.158 40.672 40.800 0.050 0.000 0.915 155 D HN 0.619 nan 8.370 nan 0.000 0.517 156 I N 1.192 121.830 120.570 0.114 0.000 2.815 156 I HA -0.140 4.030 4.170 -0.001 0.000 0.291 156 I C -0.109 176.113 176.117 0.175 0.000 1.209 156 I CA 0.043 61.445 61.300 0.170 0.000 1.431 156 I CB 0.793 38.939 38.000 0.243 0.000 1.351 156 I HN -0.325 nan 8.210 nan 0.000 0.585 157 V N 7.929 127.940 119.914 0.161 0.000 2.432 157 V HA 0.206 4.325 4.120 -0.001 0.000 0.275 157 V C 0.021 176.108 176.094 -0.011 0.000 1.043 157 V CA -0.565 61.783 62.300 0.079 0.000 0.925 157 V CB 1.188 33.041 31.823 0.050 0.000 0.985 157 V HN 0.412 nan 8.190 nan 0.000 0.466 158 V N 6.719 126.584 119.914 -0.082 0.000 2.370 158 V HA 0.465 4.584 4.120 -0.001 0.000 0.283 158 V C -0.112 175.871 176.094 -0.184 0.000 1.023 158 V CA -0.296 61.834 62.300 -0.284 0.000 0.857 158 V CB 1.403 33.122 31.823 -0.173 0.000 0.985 158 V HN 0.688 nan 8.190 nan 0.000 0.443 159 I N 4.285 124.711 120.570 -0.240 0.000 2.355 159 I HA 0.588 4.757 4.170 -0.001 0.000 0.288 159 I C 0.549 176.667 176.117 0.002 0.000 0.999 159 I CA -0.492 60.766 61.300 -0.070 0.000 1.163 159 I CB 1.653 39.678 38.000 0.042 0.000 1.316 159 I HN 0.618 nan 8.210 nan 0.000 0.454 160 A N 7.076 129.932 122.820 0.061 0.000 2.415 160 A HA 0.398 4.718 4.320 -0.001 0.000 0.309 160 A C 0.338 178.020 177.584 0.163 0.000 1.356 160 A CA -0.379 51.749 52.037 0.151 0.000 0.998 160 A CB 0.062 19.205 19.000 0.238 0.000 1.145 160 A HN 0.830 nan 8.150 nan 0.000 0.545 161 R N 1.336 121.867 120.500 0.051 0.000 2.707 161 R HA 0.456 4.795 4.340 -0.001 0.000 0.270 161 R C -0.308 175.886 176.300 -0.177 0.000 1.083 161 R CA 0.392 56.326 56.100 -0.276 0.000 1.182 161 R CB 0.589 30.475 30.300 -0.690 0.000 1.084 161 R HN 0.581 nan 8.270 nan 0.000 0.528 162 T N 1.036 115.410 114.554 -0.300 0.000 3.071 162 T HA 0.229 4.579 4.350 -0.001 0.000 0.311 162 T C -1.276 173.257 174.700 -0.279 0.000 1.042 162 T CA -0.782 61.133 62.100 -0.310 0.000 1.028 162 T CB 1.191 69.935 68.868 -0.207 0.000 1.068 162 T HN 0.633 nan 8.240 nan 0.000 0.451 163 D N 1.874 122.109 120.400 -0.275 0.000 2.462 163 D HA 0.166 4.805 4.640 -0.001 0.000 0.221 163 D C 1.725 177.940 176.300 -0.142 0.000 1.173 163 D CA 0.128 54.008 54.000 -0.200 0.000 0.831 163 D CB 0.605 41.296 40.800 -0.181 0.000 1.001 163 D HN 0.525 nan 8.370 nan 0.000 0.499 164 S N -0.274 115.336 115.700 -0.150 0.000 2.496 164 S HA -0.060 4.409 4.470 -0.001 0.000 0.224 164 S C 1.858 176.459 174.600 0.001 0.000 0.996 164 S CA -0.098 58.045 58.200 -0.094 0.000 0.927 164 S CB -0.080 62.999 63.200 -0.202 0.000 0.774 164 S HN 0.201 nan 8.310 nan 0.000 0.524 165 L N 2.533 123.745 121.223 -0.019 0.000 2.043 165 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 165 L C 2.725 179.614 176.870 0.031 0.000 1.075 165 L CA 2.367 57.222 54.840 0.024 0.000 0.752 165 L CB -0.763 41.313 42.059 0.028 0.000 0.891 165 L HN 0.617 nan 8.230 nan 0.000 0.432 166 Q N -1.451 118.352 119.800 0.006 0.000 2.137 166 Q HA -0.112 4.228 4.340 -0.001 0.000 0.198 166 Q C 1.224 177.233 176.000 0.015 0.000 0.960 166 Q CA 1.806 57.611 55.803 0.004 0.000 0.847 166 Q CB -0.375 28.353 28.738 -0.017 0.000 0.915 166 Q HN 0.578 nan 8.270 nan 0.000 0.448 167 T N -3.793 110.785 114.554 0.040 0.000 3.129 167 T HA 0.277 4.626 4.350 -0.001 0.000 0.267 167 T C 0.013 174.731 174.700 0.030 0.000 1.018 167 T CA -0.101 62.017 62.100 0.029 0.000 0.903 167 T CB 0.253 69.146 68.868 0.042 0.000 1.067 167 T HN 0.363 nan 8.240 nan 0.000 0.549 168 H N 0.409 119.463 119.070 -0.028 0.000 3.794 168 H HA 0.515 5.070 4.556 -0.001 0.000 0.258 168 H C 1.235 176.560 175.328 -0.006 0.000 1.120 168 H CA 0.218 56.252 56.048 -0.023 0.000 1.166 168 H CB 1.088 30.826 29.762 -0.040 0.000 1.517 168 H HN 0.618 nan 8.280 nan 0.000 0.615 169 G N 0.188 109.054 108.800 0.109 0.000 2.814 169 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.677 169 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.677 169 G C 0.417 175.391 174.900 0.122 0.000 1.429 169 G CA 0.069 45.232 45.100 0.104 0.000 0.868 169 G HN 0.277 nan 8.290 nan 0.000 0.553 170 Y N 0.688 121.007 120.300 0.031 0.000 2.069 170 Y HA -0.224 4.325 4.550 -0.001 0.000 0.278 170 Y C 2.878 178.799 175.900 0.035 0.000 1.175 170 Y CA 3.032 61.152 58.100 0.032 0.000 1.134 170 Y CB -0.073 38.405 38.460 0.031 0.000 0.965 170 Y HN 0.641 nan 8.280 nan 0.000 0.498 171 E N 0.185 120.400 120.200 0.026 0.000 2.097 171 E HA -0.248 4.101 4.350 -0.001 0.000 0.196 171 E C 2.119 178.663 176.600 -0.093 0.000 1.000 171 E CA 1.626 57.999 56.400 -0.045 0.000 0.804 171 E CB -0.321 29.409 29.700 0.048 0.000 0.740 171 E HN 0.618 nan 8.360 nan 0.000 0.454 172 E N 0.314 120.488 120.200 -0.042 0.000 2.008 172 E HA -0.067 4.282 4.350 -0.001 0.000 0.191 172 E C 2.081 178.617 176.600 -0.106 0.000 0.986 172 E CA 1.482 57.854 56.400 -0.047 0.000 0.807 172 E CB -0.426 29.282 29.700 0.013 0.000 0.766 172 E HN -0.012 nan 8.360 nan 0.000 0.450 173 S N -0.429 115.204 115.700 -0.113 0.000 2.451 173 S HA -0.300 4.169 4.470 -0.001 0.000 0.272 173 S C 1.968 176.480 174.600 -0.146 0.000 1.136 173 S CA 1.865 59.985 58.200 -0.133 0.000 1.209 173 S CB -0.878 62.249 63.200 -0.122 0.000 1.130 173 S HN 0.217 nan 8.310 nan 0.000 0.440 174 V N 1.696 121.455 119.914 -0.257 0.000 2.270 174 V HA -0.197 3.922 4.120 -0.001 0.000 0.245 174 V C 2.616 178.652 176.094 -0.096 0.000 1.043 174 V CA 1.709 63.874 62.300 -0.224 0.000 1.014 174 V CB -1.365 30.221 31.823 -0.396 0.000 0.645 174 V HN 0.601 nan 8.190 nan 0.000 0.447 175 A N 0.073 122.836 122.820 -0.096 0.000 1.927 175 A HA -0.329 3.990 4.320 -0.001 0.000 0.220 175 A C 2.335 179.907 177.584 -0.019 0.000 1.185 175 A CA 2.504 54.511 52.037 -0.051 0.000 0.639 175 A CB -0.569 18.404 19.000 -0.045 0.000 0.820 175 A HN 0.523 nan 8.150 nan 0.000 0.451 176 R N -0.740 119.751 120.500 -0.015 0.000 2.073 176 R HA -0.009 4.331 4.340 -0.001 0.000 0.234 176 R C 2.123 178.510 176.300 0.146 0.000 1.134 176 R CA 1.516 57.653 56.100 0.062 0.000 0.952 176 R CB -0.494 29.794 30.300 -0.019 0.000 0.850 176 R HN 0.560 nan 8.270 nan 0.000 0.433 177 L N 0.091 121.390 121.223 0.126 0.000 2.017 177 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 177 L C 2.505 179.429 176.870 0.091 0.000 1.073 177 L CA 1.396 56.381 54.840 0.241 0.000 0.745 177 L CB -0.397 41.848 42.059 0.311 0.000 0.894 177 L HN 0.137 nan 8.230 nan 0.000 0.432 178 R N -0.080 120.414 120.500 -0.009 0.000 2.105 178 R HA -0.175 4.165 4.340 -0.001 0.000 0.239 178 R C 2.307 178.506 176.300 -0.167 0.000 1.135 178 R CA 1.457 57.475 56.100 -0.137 0.000 0.967 178 R CB -0.487 29.760 30.300 -0.088 0.000 0.861 178 R HN 0.415 nan 8.270 nan 0.000 0.442 179 A N 1.124 123.900 122.820 -0.073 0.000 1.855 179 A HA 0.063 4.382 4.320 -0.001 0.000 0.213 179 A C 2.409 179.943 177.584 -0.084 0.000 1.195 179 A CA 1.091 53.088 52.037 -0.067 0.000 0.610 179 A CB -0.672 18.317 19.000 -0.017 0.000 0.837 179 A HN 0.322 nan 8.150 nan 0.000 0.444 180 A N 0.508 123.314 122.820 -0.024 0.000 1.896 180 A HA -0.322 3.998 4.320 -0.001 0.000 0.220 180 A C 2.289 179.834 177.584 -0.064 0.000 1.206 180 A CA 2.545 54.556 52.037 -0.042 0.000 0.647 180 A CB -0.715 18.356 19.000 0.119 0.000 0.828 180 A HN 0.632 nan 8.150 nan 0.000 0.455 181 R N -0.616 119.749 120.500 -0.226 0.000 2.091 181 R HA -0.197 4.143 4.340 -0.001 0.000 0.238 181 R C 1.372 177.446 176.300 -0.375 0.000 1.136 181 R CA 2.050 57.798 56.100 -0.586 0.000 0.959 181 R CB -0.547 28.784 30.300 -1.616 0.000 0.856 181 R HN 0.435 nan 8.270 nan 0.000 0.437 182 D N 0.461 120.682 120.400 -0.297 0.000 2.218 182 D HA -0.096 4.544 4.640 -0.001 0.000 0.204 182 D C 1.624 177.846 176.300 -0.130 0.000 0.976 182 D CA 1.447 55.332 54.000 -0.192 0.000 0.853 182 D CB -0.111 40.598 40.800 -0.151 0.000 0.939 182 D HN 0.462 nan 8.370 nan 0.000 0.481 183 A N -0.550 122.199 122.820 -0.118 0.000 2.067 183 A HA 0.357 4.676 4.320 -0.001 0.000 0.217 183 A C 1.794 179.338 177.584 -0.067 0.000 1.156 183 A CA 1.474 53.457 52.037 -0.090 0.000 0.683 183 A CB 0.059 18.995 19.000 -0.107 0.000 0.808 183 A HN 0.296 nan 8.150 nan 0.000 0.455 184 G N -2.744 106.020 108.800 -0.061 0.000 2.200 184 G HA2 0.290 4.249 3.960 -0.001 0.000 0.145 184 G HA3 0.290 4.249 3.960 -0.001 0.000 0.145 184 G C 0.299 175.231 174.900 0.052 0.000 1.021 184 G CA 0.029 45.119 45.100 -0.016 0.000 0.720 184 G HN 1.278 nan 8.290 nan 0.000 0.494 185 A N 0.321 123.203 122.820 0.104 0.000 2.466 185 A HA 0.530 4.849 4.320 -0.001 0.000 0.238 185 A C 1.081 178.922 177.584 0.428 0.000 1.074 185 A CA 0.930 53.109 52.037 0.236 0.000 0.774 185 A CB 0.353 19.549 19.000 0.327 0.000 1.015 185 A HN 0.181 nan 8.150 nan 0.000 0.498 186 D N -0.404 120.169 120.400 0.288 0.000 2.389 186 D HA 0.214 4.854 4.640 -0.001 0.000 0.206 186 D C -0.324 176.017 176.300 0.069 0.000 1.055 186 D CA 0.685 54.855 54.000 0.284 0.000 0.856 186 D CB 0.449 41.320 40.800 0.119 0.000 0.957 186 D HN 0.177 nan 8.370 nan 0.000 0.509 187 V N 0.579 120.374 119.914 -0.198 0.000 2.711 187 V HA 0.573 4.692 4.120 -0.001 0.000 0.304 187 V C 0.253 175.841 176.094 -0.843 0.000 1.097 187 V CA -1.265 60.635 62.300 -0.667 0.000 0.906 187 V CB 1.968 33.596 31.823 -0.325 0.000 1.015 187 V HN 0.063 nan 8.190 nan 0.000 0.427 188 G N 2.529 110.482 108.800 -1.411 0.000 2.400 188 G HA2 0.656 4.615 3.960 -0.001 0.000 0.301 188 G HA3 0.656 4.615 3.960 -0.001 0.000 0.301 188 G C -1.122 173.650 174.900 -0.213 0.000 1.154 188 G CA -0.390 44.225 45.100 -0.808 0.000 0.852 188 G HN 0.735 nan 8.290 nan 0.000 0.511 189 F N 3.507 123.343 119.950 -0.190 0.000 2.902 189 F HA 0.382 4.909 4.527 -0.001 0.000 0.368 189 F C -0.650 175.089 175.800 -0.102 0.000 1.202 189 F CA -1.088 56.813 58.000 -0.164 0.000 1.109 189 F CB 1.044 39.918 39.000 -0.209 0.000 1.418 189 F HN 0.256 nan 8.300 nan 0.000 0.527 190 L N 5.721 127.148 121.223 0.339 0.000 2.312 190 L HA 0.218 4.557 4.340 -0.001 0.000 0.287 190 L C 0.079 177.068 176.870 0.198 0.000 1.091 190 L CA -0.325 54.631 54.840 0.192 0.000 0.846 190 L CB 0.423 42.584 42.059 0.171 0.000 1.219 190 L HN 0.609 nan 8.230 nan 0.000 0.439 191 E N 3.934 124.154 120.200 0.035 0.000 2.384 191 E HA 0.259 4.608 4.350 -0.001 0.000 0.266 191 E C 0.762 177.334 176.600 -0.046 0.000 1.012 191 E CA 0.731 57.129 56.400 -0.003 0.000 0.901 191 E CB 0.726 30.290 29.700 -0.227 0.000 0.967 191 E HN 0.701 nan 8.360 nan 0.000 0.435 192 G N 4.707 113.463 108.800 -0.073 0.000 2.298 192 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.287 192 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.287 192 G C 0.064 174.944 174.900 -0.034 0.000 1.075 192 G CA 0.171 45.143 45.100 -0.213 0.000 0.960 192 G HN 0.553 nan 8.290 nan 0.000 0.502 193 I N 0.834 121.434 120.570 0.049 0.000 2.598 193 I HA 0.175 4.344 4.170 -0.001 0.000 0.284 193 I C 1.901 178.063 176.117 0.075 0.000 1.140 193 I CA 0.805 62.157 61.300 0.086 0.000 1.420 193 I CB 0.845 38.917 38.000 0.119 0.000 1.387 193 I HN 0.364 nan 8.210 nan 0.000 0.553 194 T N 0.088 114.682 114.554 0.066 0.000 3.014 194 T HA 0.131 4.480 4.350 -0.001 0.000 0.250 194 T C 0.545 175.274 174.700 0.048 0.000 1.060 194 T CA 0.178 62.309 62.100 0.052 0.000 1.040 194 T CB 0.105 68.997 68.868 0.039 0.000 0.971 194 T HN 0.648 nan 8.240 nan 0.000 0.497 195 S N 0.755 116.482 115.700 0.044 0.000 2.579 195 S HA 0.483 4.952 4.470 -0.001 0.000 0.272 195 S C 0.519 175.146 174.600 0.046 0.000 1.141 195 S CA -1.058 57.162 58.200 0.034 0.000 0.843 195 S CB 2.225 65.430 63.200 0.008 0.000 1.122 195 S HN 0.387 nan 8.310 nan 0.000 0.468 196 R N 0.305 120.833 120.500 0.046 0.000 2.275 196 R HA 0.112 4.452 4.340 -0.001 0.000 0.199 196 R C 1.368 177.689 176.300 0.034 0.000 0.989 196 R CA 1.163 57.299 56.100 0.060 0.000 1.016 196 R CB -0.326 30.012 30.300 0.062 0.000 0.918 196 R HN 0.709 nan 8.270 nan 0.000 0.473 197 E N 1.656 121.859 120.200 0.006 0.000 2.031 197 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 197 E C 1.983 178.556 176.600 -0.045 0.000 0.994 197 E CA 1.878 58.263 56.400 -0.025 0.000 0.800 197 E CB -0.192 29.482 29.700 -0.042 0.000 0.752 197 E HN 0.428 nan 8.360 nan 0.000 0.447 198 M N -0.572 119.000 119.600 -0.047 0.000 2.296 198 M HA -0.061 4.419 4.480 -0.001 0.000 0.265 198 M C 1.952 178.275 176.300 0.038 0.000 1.064 198 M CA 1.596 56.847 55.300 -0.081 0.000 1.109 198 M CB -0.029 32.539 32.600 -0.052 0.000 1.396 198 M HN 0.254 nan 8.290 nan 0.000 0.430 199 A N 0.624 123.508 122.820 0.105 0.000 1.854 199 A HA -0.137 4.183 4.320 -0.001 0.000 0.214 199 A C 2.103 179.696 177.584 0.015 0.000 1.192 199 A CA 1.465 53.625 52.037 0.204 0.000 0.611 199 A CB -0.670 18.559 19.000 0.382 0.000 0.832 199 A HN 0.525 nan 8.150 nan 0.000 0.442 200 R N -1.107 119.387 120.500 -0.010 0.000 2.117 200 R HA -0.228 4.111 4.340 -0.001 0.000 0.243 200 R C 2.476 178.740 176.300 -0.060 0.000 1.143 200 R CA 1.863 57.923 56.100 -0.066 0.000 0.968 200 R CB -0.192 30.084 30.300 -0.039 0.000 0.863 200 R HN 0.613 nan 8.270 nan 0.000 0.444 201 Q N 0.129 119.907 119.800 -0.037 0.000 2.079 201 Q HA -0.100 4.240 4.340 -0.001 0.000 0.200 201 Q C 1.907 177.964 176.000 0.095 0.000 0.974 201 Q CA 1.454 57.251 55.803 -0.010 0.000 0.840 201 Q CB -0.255 28.405 28.738 -0.130 0.000 0.898 201 Q HN 0.199 nan 8.270 nan 0.000 0.430 202 V N -0.284 119.720 119.914 0.149 0.000 2.591 202 V HA -0.115 4.004 4.120 -0.001 0.000 0.249 202 V C 1.948 178.079 176.094 0.063 0.000 1.053 202 V CA 1.014 63.437 62.300 0.205 0.000 1.068 202 V CB -0.229 31.758 31.823 0.272 0.000 0.689 202 V HN 0.421 nan 8.190 nan 0.000 0.462 203 I N 0.090 120.607 120.570 -0.087 0.000 2.099 203 I HA -0.277 3.892 4.170 -0.001 0.000 0.239 203 I C 2.701 178.785 176.117 -0.055 0.000 1.066 203 I CA 1.762 62.953 61.300 -0.182 0.000 1.324 203 I CB -0.432 37.339 38.000 -0.381 0.000 1.037 203 I HN 0.337 nan 8.210 nan 0.000 0.401 204 Q N 0.240 120.020 119.800 -0.033 0.000 2.084 204 Q HA -0.194 4.145 4.340 -0.001 0.000 0.202 204 Q C 1.789 177.812 176.000 0.038 0.000 0.978 204 Q CA 1.450 57.253 55.803 0.000 0.000 0.844 204 Q CB -0.704 28.033 28.738 -0.002 0.000 0.898 204 Q HN 0.512 nan 8.270 nan 0.000 0.426 205 D N 0.665 121.108 120.400 0.072 0.000 2.084 205 D HA -0.068 4.571 4.640 -0.001 0.000 0.194 205 D C 1.292 177.646 176.300 0.090 0.000 0.990 205 D CA 0.877 54.932 54.000 0.092 0.000 0.826 205 D CB 0.023 40.910 40.800 0.146 0.000 0.971 205 D HN 0.198 nan 8.370 nan 0.000 0.453 206 L N 0.751 122.049 121.223 0.125 0.000 2.805 206 L HA 0.313 4.652 4.340 -0.001 0.000 0.237 206 L C 0.440 177.422 176.870 0.187 0.000 1.252 206 L CA -0.602 54.357 54.840 0.197 0.000 1.064 206 L CB -0.060 42.204 42.059 0.342 0.000 1.361 206 L HN -0.131 nan 8.230 nan 0.000 0.474 207 A N 0.117 122.999 122.820 0.104 0.000 2.425 207 A HA 0.545 4.864 4.320 -0.001 0.000 0.249 207 A C 0.659 178.299 177.584 0.094 0.000 1.084 207 A CA 0.071 52.157 52.037 0.082 0.000 0.781 207 A CB 0.365 19.388 19.000 0.039 0.000 1.019 207 A HN 0.331 nan 8.150 nan 0.000 0.490 208 G N 0.146 109.008 108.800 0.104 0.000 2.335 208 G HA2 0.488 4.448 3.960 -0.001 0.000 0.316 208 G HA3 0.488 4.448 3.960 -0.001 0.000 0.316 208 G C -1.121 173.924 174.900 0.240 0.000 1.129 208 G CA -0.251 44.925 45.100 0.127 0.000 0.899 208 G HN 0.998 nan 8.290 nan 0.000 0.448 209 W N 5.245 126.551 121.300 0.009 0.000 3.097 209 W HA 0.458 5.117 4.660 -0.001 0.000 0.325 209 W C -2.730 173.804 176.519 0.026 0.000 1.056 209 W CA -2.672 54.682 57.345 0.015 0.000 1.254 209 W CB 1.193 30.661 29.460 0.013 0.000 1.202 209 W HN 0.392 nan 8.180 nan 0.000 0.400 210 P HA -0.018 nan 4.420 nan 0.000 0.261 210 P C -0.386 176.734 177.300 -0.301 0.000 1.158 210 P CA 0.953 63.955 63.100 -0.163 0.000 0.758 210 P CB 0.508 32.112 31.700 -0.161 0.000 0.763 211 L N 2.789 123.946 121.223 -0.110 0.000 2.319 211 L HA 0.615 4.955 4.340 -0.001 0.000 0.267 211 L C 0.189 177.050 176.870 -0.015 0.000 1.011 211 L CA -1.166 53.631 54.840 -0.072 0.000 0.818 211 L CB 1.663 43.789 42.059 0.111 0.000 1.316 211 L HN 0.272 nan 8.230 nan 0.000 0.432 212 L N 2.210 123.318 121.223 -0.191 0.000 2.346 212 L HA 0.571 4.910 4.340 -0.001 0.000 0.274 212 L C -1.350 175.128 176.870 -0.653 0.000 1.007 212 L CA -0.794 53.762 54.840 -0.473 0.000 0.818 212 L CB 2.070 43.700 42.059 -0.716 0.000 1.284 212 L HN 0.465 nan 8.230 nan 0.000 0.424 213 L N 4.579 125.275 121.223 -0.878 0.000 2.276 213 L HA 0.445 4.784 4.340 -0.001 0.000 0.286 213 L C -0.607 175.820 176.870 -0.738 0.000 1.024 213 L CA -0.026 54.262 54.840 -0.921 0.000 0.826 213 L CB 0.887 42.200 42.059 -1.244 0.000 1.211 213 L HN 0.665 nan 8.230 nan 0.000 0.422 214 N N 4.969 123.337 118.700 -0.553 0.000 2.439 214 N HA 0.129 4.869 4.740 -0.001 0.000 0.243 214 N C -0.218 175.124 175.510 -0.280 0.000 1.088 214 N CA -0.176 52.615 53.050 -0.431 0.000 0.940 214 N CB 0.544 38.968 38.487 -0.105 0.000 1.180 214 N HN 0.603 nan 8.380 nan 0.000 0.505 215 M N 5.198 124.569 119.600 -0.383 0.000 3.654 215 M HA 0.237 4.716 4.480 -0.001 0.000 0.212 215 M C -1.188 175.078 176.300 -0.057 0.000 1.354 215 M CA -0.729 54.463 55.300 -0.180 0.000 1.564 215 M CB -0.547 31.986 32.600 -0.111 0.000 1.056 215 M HN 0.089 nan 8.290 nan 0.000 0.608 216 V N 2.414 122.257 119.914 -0.118 0.000 2.446 216 V HA 0.083 4.202 4.120 -0.001 0.000 0.276 216 V C 0.675 176.650 176.094 -0.199 0.000 1.030 216 V CA -0.244 61.982 62.300 -0.122 0.000 1.033 216 V CB -0.044 31.613 31.823 -0.277 0.000 0.993 216 V HN 0.534 nan 8.190 nan 0.000 0.477 217 E N 4.088 124.168 120.200 -0.200 0.000 2.349 217 E HA 0.263 4.612 4.350 -0.001 0.000 0.262 217 E C 0.314 176.570 176.600 -0.573 0.000 1.088 217 E CA -0.528 55.588 56.400 -0.473 0.000 0.899 217 E CB 0.285 29.555 29.700 -0.716 0.000 1.044 217 E HN 0.849 nan 8.360 nan 0.000 0.420 218 H N -0.237 118.843 119.070 0.017 0.000 2.636 218 H HA -0.208 4.348 4.556 -0.001 0.000 0.312 218 H C 0.377 175.721 175.328 0.027 0.000 1.106 218 H CA 0.629 56.689 56.048 0.020 0.000 1.139 218 H CB -1.950 27.814 29.762 0.003 0.000 1.423 218 H HN 0.708 nan 8.280 nan 0.000 0.407 219 G N -0.495 108.354 108.800 0.081 0.000 3.434 219 G HA2 0.518 4.477 3.960 -0.001 0.000 0.197 219 G HA3 0.518 4.477 3.960 -0.001 0.000 0.197 219 G C 1.113 176.180 174.900 0.279 0.000 1.559 219 G CA 0.114 45.340 45.100 0.212 0.000 0.852 219 G HN 0.379 nan 8.290 nan 0.000 0.682 220 A N -1.020 122.076 122.820 0.461 0.000 2.132 220 A HA 0.413 4.732 4.320 -0.001 0.000 0.213 220 A C 1.019 178.706 177.584 0.171 0.000 1.154 220 A CA 1.048 53.204 52.037 0.198 0.000 0.753 220 A CB -0.138 18.854 19.000 -0.013 0.000 0.826 220 A HN 0.362 nan 8.150 nan 0.000 0.469 221 T N 2.611 117.315 114.554 0.250 0.000 2.797 221 T HA 0.504 4.854 4.350 -0.001 0.000 0.279 221 T C -2.596 172.165 174.700 0.102 0.000 0.991 221 T CA -1.124 61.074 62.100 0.163 0.000 0.979 221 T CB 1.956 70.947 68.868 0.206 0.000 0.943 221 T HN 0.194 nan 8.240 nan 0.000 0.444 222 P HA 0.258 nan 4.420 nan 0.000 0.275 222 P C -0.599 176.735 177.300 0.056 0.000 1.266 222 P CA -0.599 62.541 63.100 0.068 0.000 0.793 222 P CB 0.558 32.296 31.700 0.063 0.000 1.074 223 S N 0.336 116.069 115.700 0.057 0.000 2.422 223 S HA 0.327 4.797 4.470 -0.001 0.000 0.283 223 S C 0.304 174.942 174.600 0.063 0.000 1.163 223 S CA -0.113 58.119 58.200 0.054 0.000 1.054 223 S CB -0.950 62.284 63.200 0.057 0.000 0.967 223 S HN 0.222 nan 8.310 nan 0.000 0.499 224 I N 3.247 123.860 120.570 0.071 0.000 2.447 224 I HA 0.242 4.411 4.170 -0.001 0.000 0.287 224 I C 0.418 176.605 176.117 0.117 0.000 1.023 224 I CA -0.344 61.005 61.300 0.081 0.000 1.083 224 I CB 1.943 39.985 38.000 0.070 0.000 1.245 224 I HN 0.573 nan 8.210 nan 0.000 0.434 225 S N 4.644 120.412 115.700 0.114 0.000 2.603 225 S HA 0.485 4.954 4.470 -0.001 0.000 0.268 225 S C 1.400 176.114 174.600 0.189 0.000 1.317 225 S CA -0.051 58.240 58.200 0.152 0.000 1.012 225 S CB 1.695 64.953 63.200 0.097 0.000 0.926 225 S HN 0.732 nan 8.310 nan 0.000 0.539 226 A N 2.457 125.452 122.820 0.291 0.000 1.903 226 A HA -0.060 4.259 4.320 -0.001 0.000 0.219 226 A C 2.449 180.119 177.584 0.144 0.000 1.191 226 A CA 2.474 54.739 52.037 0.380 0.000 0.638 226 A CB -1.826 17.456 19.000 0.470 0.000 0.823 226 A HN 1.478 nan 8.150 nan 0.000 0.451 227 A N -0.771 122.086 122.820 0.062 0.000 1.902 227 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 227 A C 2.083 179.609 177.584 -0.096 0.000 1.181 227 A CA 1.888 53.891 52.037 -0.056 0.000 0.623 227 A CB -0.565 18.429 19.000 -0.011 0.000 0.818 227 A HN 0.712 nan 8.150 nan 0.000 0.443 228 E N -0.246 119.946 120.200 -0.013 0.000 2.150 228 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 228 E C 2.032 178.649 176.600 0.029 0.000 0.985 228 E CA 0.908 57.312 56.400 0.007 0.000 0.814 228 E CB -0.211 29.515 29.700 0.043 0.000 0.752 228 E HN 0.535 nan 8.360 nan 0.000 0.466 229 A N 1.486 124.350 122.820 0.073 0.000 1.929 229 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 229 A C 2.090 179.743 177.584 0.114 0.000 1.176 229 A CA 1.394 53.577 52.037 0.243 0.000 0.628 229 A CB -0.384 18.793 19.000 0.296 0.000 0.816 229 A HN 0.199 nan 8.150 nan 0.000 0.444 230 K N -0.343 119.786 120.400 -0.451 0.000 2.097 230 K HA -0.180 4.139 4.320 -0.001 0.000 0.206 230 K C 1.955 178.374 176.600 -0.301 0.000 1.049 230 K CA 1.551 57.305 56.287 -0.889 0.000 0.933 230 K CB -0.105 31.470 32.500 -1.541 0.000 0.717 230 K HN 0.441 nan 8.250 nan 0.000 0.442 231 E N 0.474 120.557 120.200 -0.195 0.000 2.152 231 E HA -0.109 4.241 4.350 -0.001 0.000 0.192 231 E C 1.832 178.395 176.600 -0.061 0.000 0.983 231 E CA 0.864 57.201 56.400 -0.104 0.000 0.818 231 E CB 0.031 29.684 29.700 -0.077 0.000 0.758 231 E HN 0.433 nan 8.360 nan 0.000 0.467 232 M N -1.046 118.539 119.600 -0.024 0.000 2.549 232 M HA -0.076 4.403 4.480 -0.001 0.000 0.260 232 M C 1.296 177.500 176.300 -0.160 0.000 1.076 232 M CA 1.237 56.504 55.300 -0.056 0.000 1.090 232 M CB 0.235 32.854 32.600 0.031 0.000 1.418 232 M HN 0.306 nan 8.290 nan 0.000 0.486 233 G N -0.293 108.442 108.800 -0.109 0.000 2.184 233 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.206 233 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.206 233 G C 0.106 174.960 174.900 -0.076 0.000 0.995 233 G CA -0.636 44.394 45.100 -0.117 0.000 0.651 233 G HN 0.364 nan 8.290 nan 0.000 0.511 234 F N 0.114 120.111 119.950 0.079 0.000 2.480 234 F HA 0.538 5.065 4.527 -0.001 0.000 0.319 234 F C 1.981 177.945 175.800 0.273 0.000 1.230 234 F CA 0.079 58.161 58.000 0.138 0.000 1.285 234 F CB 0.514 39.607 39.000 0.155 0.000 1.208 234 F HN -0.129 nan 8.300 nan 0.000 0.579 235 R N 0.421 121.161 120.500 0.400 0.000 2.383 235 R HA 0.390 4.729 4.340 -0.001 0.000 0.205 235 R C -0.441 175.718 176.300 -0.235 0.000 0.875 235 R CA 0.329 56.524 56.100 0.158 0.000 1.039 235 R CB 0.426 30.755 30.300 0.048 0.000 1.267 235 R HN 0.463 nan 8.270 nan 0.000 0.635 236 I N 1.019 121.394 120.570 -0.325 0.000 2.545 236 I HA 0.417 4.586 4.170 -0.001 0.000 0.292 236 I C -0.830 174.906 176.117 -0.634 0.000 1.040 236 I CA -0.835 60.129 61.300 -0.560 0.000 1.068 236 I CB 2.951 40.694 38.000 -0.427 0.000 1.251 236 I HN -0.132 nan 8.210 nan 0.000 0.424 237 I N 7.014 127.145 120.570 -0.731 0.000 2.569 237 I HA 0.587 4.756 4.170 -0.001 0.000 0.296 237 I C -0.997 174.603 176.117 -0.862 0.000 1.028 237 I CA -0.650 60.220 61.300 -0.716 0.000 1.082 237 I CB 1.554 39.262 38.000 -0.486 0.000 1.264 237 I HN 0.507 nan 8.210 nan 0.000 0.429 238 I N 2.804 122.738 120.570 -1.060 0.000 2.785 238 I HA 0.547 4.717 4.170 -0.001 0.000 0.302 238 I C -1.716 173.721 176.117 -1.134 0.000 1.069 238 I CA -0.597 60.090 61.300 -1.022 0.000 1.045 238 I CB 2.242 39.590 38.000 -1.088 0.000 1.236 238 I HN 0.450 nan 8.210 nan 0.000 0.429 239 F N 3.141 122.923 119.950 -0.280 0.000 2.660 239 F HA 0.437 4.963 4.527 -0.001 0.000 0.352 239 F C -2.076 173.644 175.800 -0.133 0.000 1.257 239 F CA -1.493 56.398 58.000 -0.182 0.000 1.200 239 F CB 1.055 39.975 39.000 -0.134 0.000 1.473 239 F HN 0.291 nan 8.300 nan 0.000 0.561 240 P HA -0.183 nan 4.420 nan 0.000 0.217 240 P C 0.372 177.429 177.300 -0.405 0.000 1.148 240 P CA 1.704 64.651 63.100 -0.254 0.000 0.834 240 P CB -0.037 31.321 31.700 -0.570 0.000 0.783 241 F N -2.915 117.114 119.950 0.131 0.000 2.850 241 F HA 0.480 5.006 4.527 -0.001 0.000 0.329 241 F C 1.704 177.559 175.800 0.093 0.000 1.182 241 F CA -0.556 57.502 58.000 0.097 0.000 1.270 241 F CB -0.860 38.168 39.000 0.047 0.000 0.979 241 F HN -0.170 nan 8.300 nan 0.000 0.506 242 A N 0.424 123.367 122.820 0.204 0.000 1.940 242 A HA -0.006 4.313 4.320 -0.001 0.000 0.219 242 A C 2.338 180.004 177.584 0.136 0.000 1.176 242 A CA 2.178 54.288 52.037 0.120 0.000 0.631 242 A CB -0.578 18.451 19.000 0.049 0.000 0.814 242 A HN 0.398 nan 8.150 nan 0.000 0.446 243 A N -1.301 121.634 122.820 0.191 0.000 1.924 243 A HA 0.321 4.641 4.320 -0.001 0.000 0.211 243 A C 2.075 179.841 177.584 0.305 0.000 1.198 243 A CA 0.959 53.132 52.037 0.227 0.000 0.657 243 A CB -0.497 18.644 19.000 0.235 0.000 0.852 243 A HN 0.476 nan 8.150 nan 0.000 0.454 244 L N 0.115 121.544 121.223 0.343 0.000 2.005 244 L HA 0.019 4.358 4.340 -0.001 0.000 0.207 244 L C 2.488 179.439 176.870 0.134 0.000 1.072 244 L CA 1.942 56.910 54.840 0.215 0.000 0.744 244 L CB -0.784 41.388 42.059 0.189 0.000 0.895 244 L HN 0.373 nan 8.230 nan 0.000 0.433 245 G N -0.004 108.888 108.800 0.154 0.000 2.719 245 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.219 245 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.219 245 G C -0.626 174.311 174.900 0.062 0.000 1.234 245 G CA 1.302 46.444 45.100 0.071 0.000 0.788 245 G HN 0.373 nan 8.290 nan 0.000 0.619 246 P HA -0.032 nan 4.420 nan 0.000 0.216 246 P C 2.216 179.558 177.300 0.071 0.000 1.150 246 P CA 2.014 65.155 63.100 0.068 0.000 0.837 246 P CB -0.256 31.489 31.700 0.075 0.000 0.786 247 A N -0.499 122.382 122.820 0.103 0.000 1.892 247 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 247 A C 2.349 179.971 177.584 0.063 0.000 1.188 247 A CA 2.291 54.392 52.037 0.107 0.000 0.631 247 A CB -1.794 17.311 19.000 0.175 0.000 0.822 247 A HN 0.056 nan 8.150 nan 0.000 0.447 248 V N -0.337 119.601 119.914 0.041 0.000 2.295 248 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 248 V C 3.059 179.159 176.094 0.012 0.000 1.049 248 V CA 1.995 64.303 62.300 0.013 0.000 1.024 248 V CB -1.367 30.448 31.823 -0.013 0.000 0.648 248 V HN 0.652 nan 8.190 nan 0.000 0.447 249 A N 0.159 122.987 122.820 0.014 0.000 1.858 249 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 249 A C 2.466 180.058 177.584 0.013 0.000 1.190 249 A CA 2.365 54.408 52.037 0.010 0.000 0.617 249 A CB -1.046 17.961 19.000 0.013 0.000 0.827 249 A HN 0.577 nan 8.150 nan 0.000 0.443 250 A N -0.576 122.257 122.820 0.021 0.000 1.873 250 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 250 A C 2.314 179.909 177.584 0.018 0.000 1.193 250 A CA 2.149 54.198 52.037 0.021 0.000 0.629 250 A CB -0.608 18.409 19.000 0.029 0.000 0.826 250 A HN 0.551 nan 8.150 nan 0.000 0.447 251 M N -1.812 117.802 119.600 0.023 0.000 2.229 251 M HA -0.090 4.389 4.480 -0.001 0.000 0.264 251 M C 2.434 178.741 176.300 0.012 0.000 1.063 251 M CA 1.195 56.507 55.300 0.020 0.000 1.114 251 M CB -0.289 32.327 32.600 0.027 0.000 1.387 251 M HN 0.412 nan 8.290 nan 0.000 0.420 252 R N 0.698 121.203 120.500 0.009 0.000 2.070 252 R HA -0.171 4.169 4.340 -0.001 0.000 0.232 252 R C 2.005 178.307 176.300 0.003 0.000 1.138 252 R CA 1.797 57.900 56.100 0.004 0.000 0.936 252 R CB -0.417 29.883 30.300 -0.000 0.000 0.839 252 R HN 0.406 nan 8.270 nan 0.000 0.429 253 E N -0.428 119.775 120.200 0.004 0.000 2.114 253 E HA -0.238 4.111 4.350 -0.001 0.000 0.199 253 E C 1.713 178.315 176.600 0.004 0.000 1.008 253 E CA 1.603 58.005 56.400 0.003 0.000 0.810 253 E CB -0.045 29.657 29.700 0.004 0.000 0.739 253 E HN 0.452 nan 8.360 nan 0.000 0.456 254 A N 0.440 123.263 122.820 0.006 0.000 1.872 254 A HA -0.136 4.183 4.320 -0.001 0.000 0.214 254 A C 2.089 179.676 177.584 0.004 0.000 1.187 254 A CA 1.123 53.163 52.037 0.005 0.000 0.614 254 A CB -0.329 18.675 19.000 0.007 0.000 0.826 254 A HN 0.201 nan 8.150 nan 0.000 0.442 255 M N 0.735 120.338 119.600 0.006 0.000 2.080 255 M HA -0.178 4.302 4.480 -0.001 0.000 0.260 255 M C 2.138 178.440 176.300 0.003 0.000 1.068 255 M CA 2.134 57.437 55.300 0.005 0.000 1.109 255 M CB -1.278 31.325 32.600 0.006 0.000 1.342 255 M HN 0.768 nan 8.290 nan 0.000 0.405 256 E N -0.677 119.525 120.200 0.002 0.000 2.358 256 E HA -0.184 4.166 4.350 -0.001 0.000 0.195 256 E C 1.929 178.529 176.600 0.001 0.000 1.010 256 E CA 0.858 57.258 56.400 0.001 0.000 0.856 256 E CB -0.447 29.253 29.700 0.000 0.000 0.795 256 E HN 0.532 nan 8.360 nan 0.000 0.504 257 K N 1.052 121.452 120.400 0.001 0.000 2.025 257 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 257 K C 2.325 178.925 176.600 0.001 0.000 1.049 257 K CA 0.984 57.272 56.287 0.001 0.000 0.933 257 K CB -0.153 32.348 32.500 0.000 0.000 0.714 257 K HN 0.162 nan 8.250 nan 0.000 0.438 258 L N 1.915 123.139 121.223 0.001 0.000 1.990 258 L HA -0.222 4.117 4.340 -0.001 0.000 0.213 258 L C 2.113 178.984 176.870 0.001 0.000 1.072 258 L CA 1.970 56.811 54.840 0.001 0.000 0.755 258 L CB -0.793 41.267 42.059 0.002 0.000 0.889 258 L HN 0.090 nan 8.230 nan 0.000 0.432 259 K N 0.384 120.785 120.400 0.002 0.000 1.988 259 K HA -0.274 4.046 4.320 -0.001 0.000 0.231 259 K C 2.210 178.811 176.600 0.001 0.000 1.044 259 K CA 2.574 58.862 56.287 0.002 0.000 1.013 259 K CB -0.623 31.878 32.500 0.001 0.000 0.736 259 K HN 0.399 nan 8.250 nan 0.000 0.446 260 R N -0.017 120.483 120.500 0.001 0.000 2.127 260 R HA -0.114 4.225 4.340 -0.001 0.000 0.238 260 R C 1.603 177.903 176.300 0.000 0.000 1.134 260 R CA 1.569 57.669 56.100 0.000 0.000 0.975 260 R CB -0.234 30.066 30.300 -0.000 0.000 0.865 260 R HN 0.377 nan 8.270 nan 0.000 0.447 261 D N -1.614 118.786 120.400 0.000 0.000 2.355 261 D HA 0.087 4.727 4.640 -0.001 0.000 0.206 261 D C 1.339 177.639 176.300 -0.000 0.000 1.010 261 D CA 1.048 55.048 54.000 -0.000 0.000 0.875 261 D CB 0.479 41.279 40.800 -0.001 0.000 0.966 261 D HN 0.368 nan 8.370 nan 0.000 0.512 262 G N 1.051 109.851 108.800 0.000 0.000 2.179 262 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.260 262 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.260 262 G C 0.315 175.216 174.900 0.000 0.000 0.977 262 G CA 0.404 45.504 45.100 0.001 0.000 0.641 262 G HN 0.408 nan 8.290 nan 0.000 0.533 263 I N -0.102 120.468 120.570 -0.000 0.000 2.722 263 I HA 0.434 4.603 4.170 -0.001 0.000 0.292 263 I C -2.043 174.073 176.117 -0.001 0.000 1.267 263 I CA -2.372 58.927 61.300 -0.001 0.000 1.036 263 I CB 2.190 40.189 38.000 -0.002 0.000 1.281 263 I HN -0.110 nan 8.210 nan 0.000 0.423 264 P HA 0.083 nan 4.420 nan 0.000 0.229 264 P C 0.584 177.882 177.300 -0.003 0.000 1.160 264 P CA 0.647 63.745 63.100 -0.002 0.000 0.777 264 P CB 0.112 31.810 31.700 -0.003 0.000 0.814 265 G N 0.738 109.535 108.800 -0.004 0.000 2.306 265 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.274 265 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.274 265 G C -0.229 174.668 174.900 -0.006 0.000 0.890 265 G CA -0.034 45.063 45.100 -0.005 0.000 1.298 265 G HN 0.276 nan 8.290 nan 0.000 0.445 266 L N 0.249 121.467 121.223 -0.009 0.000 2.379 266 L HA 0.421 4.760 4.340 -0.001 0.000 0.269 266 L C 0.840 177.702 176.870 -0.012 0.000 1.084 266 L CA -1.097 53.736 54.840 -0.011 0.000 0.802 266 L CB 0.916 42.967 42.059 -0.014 0.000 1.175 266 L HN 0.423 nan 8.230 nan 0.000 0.448 267 D N 0.957 121.350 120.400 -0.012 0.000 2.472 267 D HA -0.050 4.590 4.640 -0.001 0.000 0.237 267 D C 1.050 177.341 176.300 -0.016 0.000 1.141 267 D CA -0.166 53.827 54.000 -0.012 0.000 0.875 267 D CB 1.058 41.852 40.800 -0.010 0.000 1.192 267 D HN 0.555 nan 8.370 nan 0.000 0.450 268 K N 1.718 122.109 120.400 -0.015 0.000 2.127 268 K HA -0.269 4.050 4.320 -0.001 0.000 0.208 268 K C 1.887 178.473 176.600 -0.024 0.000 1.047 268 K CA 2.363 58.639 56.287 -0.018 0.000 0.927 268 K CB -1.043 31.449 32.500 -0.014 0.000 0.716 268 K HN 0.456 nan 8.250 nan 0.000 0.450 269 E N 1.259 121.446 120.200 -0.022 0.000 2.338 269 E HA 0.033 4.382 4.350 -0.001 0.000 0.197 269 E C 0.900 177.478 176.600 -0.036 0.000 1.007 269 E CA 1.252 57.637 56.400 -0.026 0.000 0.849 269 E CB -0.628 29.061 29.700 -0.019 0.000 0.774 269 E HN 0.556 nan 8.360 nan 0.000 0.506 270 M N 2.420 121.998 119.600 -0.036 0.000 3.011 270 M HA 0.222 4.702 4.480 -0.001 0.000 0.292 270 M C -0.051 176.210 176.300 -0.065 0.000 1.440 270 M CA 0.155 55.428 55.300 -0.046 0.000 1.552 270 M CB 0.528 33.108 32.600 -0.032 0.000 1.187 270 M HN 0.365 nan 8.290 nan 0.000 0.520 271 T N -1.387 113.112 114.554 -0.093 0.000 2.887 271 T HA 0.553 4.903 4.350 -0.001 0.000 0.292 271 T C -2.457 172.102 174.700 -0.234 0.000 1.087 271 T CA -1.870 60.150 62.100 -0.134 0.000 1.009 271 T CB 1.747 70.544 68.868 -0.120 0.000 1.203 271 T HN 0.060 nan 8.240 nan 0.000 0.518 272 P HA -0.089 nan 4.420 nan 0.000 0.216 272 P C 1.329 177.907 177.300 -1.204 0.000 1.150 272 P CA 1.227 63.866 63.100 -0.768 0.000 0.843 272 P CB 0.006 31.292 31.700 -0.691 0.000 0.787 273 Q N -1.340 118.083 119.800 -0.629 0.000 2.224 273 Q HA -0.092 4.247 4.340 -0.001 0.000 0.203 273 Q C 2.145 178.033 176.000 -0.187 0.000 0.970 273 Q CA 1.140 56.759 55.803 -0.308 0.000 0.865 273 Q CB -0.888 27.813 28.738 -0.061 0.000 0.922 273 Q HN 0.292 nan 8.270 nan 0.000 0.445 274 M N 0.038 119.523 119.600 -0.191 0.000 2.229 274 M HA -0.122 4.357 4.480 -0.001 0.000 0.264 274 M C 1.733 177.974 176.300 -0.099 0.000 1.063 274 M CA 1.395 56.634 55.300 -0.103 0.000 1.114 274 M CB -0.251 32.300 32.600 -0.082 0.000 1.387 274 M HN 0.379 nan 8.290 nan 0.000 0.420 275 L N 0.704 121.806 121.223 -0.202 0.000 2.017 275 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 275 L C 2.215 179.135 176.870 0.083 0.000 1.073 275 L CA 2.003 56.783 54.840 -0.101 0.000 0.745 275 L CB -1.304 40.648 42.059 -0.178 0.000 0.894 275 L HN 0.346 nan 8.230 nan 0.000 0.432 276 F N 0.801 120.747 119.950 -0.005 0.000 2.102 276 F HA -0.263 4.263 4.527 -0.001 0.000 0.298 276 F C 2.782 178.578 175.800 -0.007 0.000 1.105 276 F CA 1.090 59.086 58.000 -0.007 0.000 1.239 276 F CB -0.235 38.762 39.000 -0.005 0.000 0.991 276 F HN 0.228 nan 8.300 nan 0.000 0.474 277 R N 0.481 121.088 120.500 0.178 0.000 2.075 277 R HA -0.081 4.258 4.340 -0.001 0.000 0.232 277 R C 1.852 178.189 176.300 0.061 0.000 1.126 277 R CA 1.392 57.548 56.100 0.094 0.000 0.963 277 R CB -1.386 28.951 30.300 0.061 0.000 0.858 277 R HN 0.120 nan 8.270 nan 0.000 0.435 278 V N 1.476 121.418 119.914 0.048 0.000 2.453 278 V HA -0.277 3.842 4.120 -0.001 0.000 0.252 278 V C 1.753 177.869 176.094 0.037 0.000 1.068 278 V CA 1.478 63.797 62.300 0.033 0.000 1.070 278 V CB -0.502 31.332 31.823 0.018 0.000 0.664 278 V HN 0.546 nan 8.190 nan 0.000 0.461 279 C N 0.807 120.144 119.300 0.061 0.000 2.435 279 C HA 0.592 5.051 4.460 -0.001 0.000 0.326 279 C C 1.673 176.681 174.990 0.031 0.000 1.328 279 C CA -0.256 58.788 59.018 0.044 0.000 1.741 279 C CB -1.284 26.491 27.740 0.058 0.000 1.998 279 C HN 0.823 nan 8.230 nan 0.000 0.585 280 G N 1.537 110.356 108.800 0.032 0.000 2.225 280 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.264 280 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.264 280 G C 0.637 175.545 174.900 0.013 0.000 1.060 280 G CA 0.441 45.551 45.100 0.017 0.000 0.833 280 G HN 0.468 nan 8.290 nan 0.000 0.498 281 L N 0.237 121.480 121.223 0.035 0.000 1.978 281 L HA -0.080 4.259 4.340 -0.001 0.000 0.218 281 L C 2.237 179.114 176.870 0.011 0.000 1.075 281 L CA 3.018 57.872 54.840 0.022 0.000 0.767 281 L CB -0.384 41.726 42.059 0.085 0.000 0.890 281 L HN 0.393 nan 8.230 nan 0.000 0.434 282 D N -1.269 119.144 120.400 0.022 0.000 2.264 282 D HA -0.140 4.500 4.640 -0.001 0.000 0.208 282 D C 1.840 178.142 176.300 0.004 0.000 0.966 282 D CA 1.070 55.079 54.000 0.014 0.000 0.864 282 D CB 0.307 41.119 40.800 0.020 0.000 0.933 282 D HN 0.519 nan 8.370 nan 0.000 0.499 283 E N 0.308 120.508 120.200 0.001 0.000 2.086 283 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 283 E C 2.233 178.826 176.600 -0.013 0.000 0.975 283 E CA 0.754 57.151 56.400 -0.005 0.000 0.813 283 E CB -0.210 29.487 29.700 -0.005 0.000 0.768 283 E HN 0.134 nan 8.360 nan 0.000 0.457 284 S N 0.487 116.177 115.700 -0.017 0.000 2.402 284 S HA -0.114 4.356 4.470 -0.001 0.000 0.229 284 S C 1.882 176.465 174.600 -0.029 0.000 1.021 284 S CA 0.797 58.981 58.200 -0.027 0.000 0.974 284 S CB -0.154 63.025 63.200 -0.036 0.000 0.800 284 S HN 0.040 nan 8.310 nan 0.000 0.484 285 M N 1.557 121.143 119.600 -0.024 0.000 2.279 285 M HA 0.088 4.567 4.480 -0.001 0.000 0.264 285 M C 2.191 178.480 176.300 -0.017 0.000 1.062 285 M CA 1.303 56.591 55.300 -0.021 0.000 1.099 285 M CB -1.164 31.429 32.600 -0.011 0.000 1.394 285 M HN 0.432 nan 8.290 nan 0.000 0.426 286 K N 0.175 120.566 120.400 -0.016 0.000 2.155 286 K HA -0.054 4.265 4.320 -0.001 0.000 0.203 286 K C 1.961 178.544 176.600 -0.028 0.000 1.052 286 K CA 0.658 56.934 56.287 -0.018 0.000 0.948 286 K CB 0.227 32.719 32.500 -0.013 0.000 0.728 286 K HN 0.074 nan 8.250 nan 0.000 0.448 287 V N 1.713 121.610 119.914 -0.028 0.000 2.261 287 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 287 V C 2.153 178.226 176.094 -0.035 0.000 1.047 287 V CA 2.182 64.463 62.300 -0.032 0.000 1.015 287 V CB -0.402 31.403 31.823 -0.030 0.000 0.642 287 V HN 0.508 nan 8.190 nan 0.000 0.446 288 D N 0.019 120.400 120.400 -0.032 0.000 2.104 288 D HA -0.184 4.455 4.640 -0.001 0.000 0.194 288 D C 2.136 178.417 176.300 -0.031 0.000 0.994 288 D CA 1.741 55.722 54.000 -0.031 0.000 0.830 288 D CB 0.199 40.981 40.800 -0.030 0.000 0.959 288 D HN 0.405 nan 8.370 nan 0.000 0.452 289 A N 0.614 123.416 122.820 -0.029 0.000 1.933 289 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 289 A C 2.228 179.775 177.584 -0.062 0.000 1.175 289 A CA 1.331 53.350 52.037 -0.031 0.000 0.628 289 A CB -0.584 18.406 19.000 -0.017 0.000 0.814 289 A HN 0.333 nan 8.150 nan 0.000 0.444 290 Q N -0.749 119.010 119.800 -0.068 0.000 2.050 290 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 290 Q C 2.405 178.357 176.000 -0.080 0.000 0.980 290 Q CA 1.516 57.265 55.803 -0.089 0.000 0.840 290 Q CB -0.378 28.318 28.738 -0.069 0.000 0.898 290 Q HN 0.683 nan 8.270 nan 0.000 0.424 291 A N 0.711 123.497 122.820 -0.056 0.000 2.019 291 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 291 A C 2.197 179.755 177.584 -0.045 0.000 1.164 291 A CA 1.385 53.394 52.037 -0.046 0.000 0.644 291 A CB -1.140 17.838 19.000 -0.036 0.000 0.805 291 A HN 0.521 nan 8.150 nan 0.000 0.449 292 G N 0.163 108.936 108.800 -0.046 0.000 2.556 292 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.220 292 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.220 292 G C 0.993 175.879 174.900 -0.023 0.000 1.156 292 G CA 1.006 46.086 45.100 -0.032 0.000 0.766 292 G HN 0.998 nan 8.290 nan 0.000 0.583 293 G N -0.152 108.623 108.800 -0.042 0.000 2.546 293 G HA2 0.534 4.493 3.960 -0.001 0.000 0.320 293 G HA3 0.534 4.493 3.960 -0.001 0.000 0.320 293 G C 0.189 174.996 174.900 -0.156 0.000 0.984 293 G CA 0.355 45.392 45.100 -0.105 0.000 1.183 293 G HN 0.622 nan 8.290 nan 0.000 0.443 294 A N 2.668 125.416 122.820 -0.120 0.000 3.181 294 A HA 0.706 5.026 4.320 -0.001 0.000 0.293 294 A C 1.602 179.030 177.584 -0.259 0.000 1.346 294 A CA 0.437 52.434 52.037 -0.068 0.000 1.018 294 A CB -0.328 18.734 19.000 0.104 0.000 1.093 294 A HN 0.991 nan 8.150 nan 0.000 0.629 295 A N 0.535 122.970 122.820 -0.641 0.000 3.002 295 A HA 0.257 4.576 4.320 -0.001 0.000 0.169 295 A C 1.030 178.398 177.584 -0.360 0.000 0.967 295 A CA 1.928 53.640 52.037 -0.541 0.000 1.052 295 A CB -0.796 17.884 19.000 -0.533 0.000 0.833 295 A HN 1.419 nan 8.150 nan 0.000 0.565 296 F N -1.610 118.339 119.950 -0.002 0.000 2.517 296 F HA -0.259 4.268 4.527 -0.000 0.000 0.434 296 F C 1.265 177.064 175.800 -0.001 0.000 0.564 296 F CA 0.791 58.790 58.000 -0.002 0.000 1.414 296 F CB -1.760 37.239 39.000 -0.002 0.000 2.009 296 F HN 0.573 nan 8.300 nan 0.000 0.274 297 D N 1.480 121.937 120.400 0.095 0.000 2.347 297 D HA 0.070 4.710 4.640 -0.001 0.000 0.215 297 D C 1.925 178.250 176.300 0.041 0.000 0.976 297 D CA 1.093 55.130 54.000 0.060 0.000 0.884 297 D CB -0.477 40.342 40.800 0.031 0.000 0.915 297 D HN 0.663 nan 8.370 nan 0.000 0.526 298 G N 0.821 109.640 108.800 0.033 0.000 2.309 298 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.286 298 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.286 298 G C 1.165 176.069 174.900 0.007 0.000 1.002 298 G CA 0.740 45.851 45.100 0.018 0.000 0.786 298 G HN 1.280 nan 8.290 nan 0.000 0.511 299 G N -3.121 105.679 108.800 -0.000 0.000 2.143 299 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.248 299 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.248 299 G C 0.430 175.333 174.900 0.004 0.000 0.991 299 G CA 0.644 45.743 45.100 -0.002 0.000 0.689 299 G HN 1.564 nan 8.290 nan 0.000 0.522 300 V N -0.168 119.752 119.914 0.010 0.000 3.134 300 V HA 0.841 4.960 4.120 -0.001 0.000 0.313 300 V C 0.665 176.765 176.094 0.010 0.000 1.069 300 V CA 0.166 62.473 62.300 0.011 0.000 1.048 300 V CB 1.670 33.503 31.823 0.016 0.000 1.119 300 V HN 0.530 nan 8.190 nan 0.000 0.461 301 D N 0.000 120.406 120.400 0.009 0.000 6.856 301 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 301 D CA 0.000 54.005 54.000 0.008 0.000 0.868 301 D CB 0.000 40.805 40.800 0.008 0.000 0.688 301 D HN 0.000 nan 8.370 nan 0.000 0.683