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 2gzx_1_A DATA FIRST_RESID 2 DATA SEQUENCE LIDTHVHLND EQYDDDLSEV ITRAREAGVD RXFVVGFNKS TIERAXKLID DATA SEQUENCE EYDFLYGIIG WHPVDAIDFT EEHLEWIESL AQHPKVIGIG EXGLDYHWDK DATA SEQUENCE SPADVQKEVF RKQIALAKRL KLPIIIHNRE ATQDCIDILL EEHAEEVGGI DATA SEQUENCE XHSFSGSPEI ADIVTNKLNF YISLGGPVTF KNAKQPKEVA KHVSXERLLV DATA SEQUENCE ETDAPYLSPH PYRGKRNEPA RVTLVAEQIA ELKGLSYEEV CEQTTKNAEK DATA SEQUENCE LFN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.799 176.870 -0.118 0.000 1.165 2 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 2 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 3 I N 3.013 123.486 120.570 -0.161 0.000 2.509 3 I HA 0.397 4.567 4.170 -0.001 0.000 0.293 3 I C -0.881 175.064 176.117 -0.288 0.000 1.020 3 I CA -0.701 60.443 61.300 -0.260 0.000 1.088 3 I CB 2.013 39.786 38.000 -0.378 0.000 1.267 3 I HN 0.523 nan 8.210 nan 0.000 0.430 4 D N 4.367 124.584 120.400 -0.305 0.000 2.411 4 D HA 0.082 4.721 4.640 -0.001 0.000 0.225 4 D C 1.104 177.170 176.300 -0.390 0.000 1.156 4 D CA -0.205 53.656 54.000 -0.232 0.000 0.874 4 D CB 1.258 41.974 40.800 -0.140 0.000 1.034 4 D HN 0.683 nan 8.370 nan 0.000 0.502 5 T N 0.925 115.284 114.554 -0.324 0.000 3.160 5 T HA -0.015 4.334 4.350 -0.001 0.000 0.257 5 T C 0.490 175.239 174.700 0.081 0.000 1.147 5 T CA 0.282 62.208 62.100 -0.290 0.000 1.064 5 T CB -0.280 68.583 68.868 -0.008 0.000 0.949 5 T HN 0.492 nan 8.240 nan 0.000 0.526 6 H N -0.788 118.240 119.070 -0.071 0.000 3.243 6 H HA 0.566 5.122 4.556 -0.001 0.000 0.330 6 H C -1.999 173.255 175.328 -0.123 0.000 1.269 6 H CA -0.559 55.442 56.048 -0.079 0.000 1.632 6 H CB 1.185 30.922 29.762 -0.041 0.000 1.982 6 H HN 0.154 nan 8.280 nan 0.000 0.536 7 V N 5.437 125.162 119.914 -0.314 0.000 2.808 7 V HA 0.289 4.408 4.120 -0.001 0.000 0.308 7 V C -0.991 174.920 176.094 -0.306 0.000 1.099 7 V CA -0.573 61.604 62.300 -0.205 0.000 0.920 7 V CB 1.863 33.635 31.823 -0.085 0.000 1.014 7 V HN 0.853 nan 8.190 nan 0.000 0.425 8 H N 7.690 126.840 119.070 0.132 0.000 2.588 8 H HA 0.321 4.876 4.556 -0.001 0.000 0.223 8 H C 1.057 176.525 175.328 0.233 0.000 1.804 8 H CA -0.046 56.106 56.048 0.173 0.000 1.269 8 H CB 0.665 30.601 29.762 0.290 0.000 1.670 8 H HN 0.541 nan 8.280 nan 0.000 0.539 9 L N 0.861 122.166 121.223 0.138 0.000 2.362 9 L HA -0.175 4.164 4.340 -0.001 0.000 0.219 9 L C 1.664 178.635 176.870 0.169 0.000 1.134 9 L CA 0.649 55.509 54.840 0.033 0.000 0.807 9 L CB -0.068 41.911 42.059 -0.135 0.000 0.927 9 L HN 0.381 nan 8.230 nan 0.000 0.447 10 N N -1.438 117.351 118.700 0.149 0.000 2.449 10 N HA -0.081 4.658 4.740 -0.001 0.000 0.191 10 N C 0.293 175.865 175.510 0.103 0.000 1.161 10 N CA 0.110 53.215 53.050 0.092 0.000 0.863 10 N CB -0.487 38.008 38.487 0.014 0.000 0.980 10 N HN 0.281 nan 8.380 nan 0.000 0.458 11 D N 0.257 120.779 120.400 0.204 0.000 2.339 11 D HA 0.097 4.737 4.640 -0.001 0.000 0.245 11 D C 1.014 177.324 176.300 0.017 0.000 1.115 11 D CA 0.399 54.452 54.000 0.089 0.000 0.917 11 D CB 1.177 42.012 40.800 0.058 0.000 1.192 11 D HN 0.367 nan 8.370 nan 0.000 0.428 12 E N 2.288 122.460 120.200 -0.047 0.000 2.204 12 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 12 E C 1.810 178.350 176.600 -0.100 0.000 0.990 12 E CA 1.337 57.704 56.400 -0.055 0.000 0.821 12 E CB -0.708 28.956 29.700 -0.061 0.000 0.750 12 E HN 0.664 nan 8.360 nan 0.000 0.477 13 Q N -1.698 117.966 119.800 -0.227 0.000 2.500 13 Q HA -0.031 4.308 4.340 -0.001 0.000 0.213 13 Q C 0.917 176.709 176.000 -0.345 0.000 0.974 13 Q CA 1.003 56.602 55.803 -0.340 0.000 0.918 13 Q CB -0.136 28.283 28.738 -0.532 0.000 0.980 13 Q HN 0.857 nan 8.270 nan 0.000 0.505 14 Y N -0.970 119.320 120.300 -0.017 0.000 2.467 14 Y HA 0.034 4.584 4.550 -0.001 0.000 0.250 14 Y C 1.302 177.200 175.900 -0.005 0.000 1.155 14 Y CA -0.776 57.317 58.100 -0.011 0.000 1.249 14 Y CB 0.691 39.147 38.460 -0.006 0.000 1.146 14 Y HN 0.045 nan 8.280 nan 0.000 0.524 15 D N 1.143 121.609 120.400 0.109 0.000 2.154 15 D HA -0.227 4.412 4.640 -0.001 0.000 0.190 15 D C 1.373 177.713 176.300 0.066 0.000 1.003 15 D CA 1.987 56.029 54.000 0.070 0.000 0.849 15 D CB -0.131 40.687 40.800 0.029 0.000 0.942 15 D HN 0.388 nan 8.370 nan 0.000 0.446 16 D N 0.161 120.595 120.400 0.057 0.000 2.149 16 D HA -0.093 4.546 4.640 -0.001 0.000 0.201 16 D C 0.961 177.296 176.300 0.058 0.000 0.972 16 D CA 1.072 55.100 54.000 0.047 0.000 0.835 16 D CB -0.139 40.680 40.800 0.031 0.000 0.966 16 D HN 0.440 nan 8.370 nan 0.000 0.476 17 D N -0.036 120.414 120.400 0.083 0.000 2.650 17 D HA 0.002 4.641 4.640 -0.001 0.000 0.265 17 D C 1.676 178.012 176.300 0.061 0.000 1.339 17 D CA -0.391 53.652 54.000 0.071 0.000 0.816 17 D CB -0.229 40.612 40.800 0.068 0.000 1.091 17 D HN -0.012 nan 8.370 nan 0.000 0.483 18 L N 1.943 123.206 121.223 0.067 0.000 1.978 18 L HA -0.259 4.081 4.340 -0.001 0.000 0.218 18 L C 2.365 179.210 176.870 -0.042 0.000 1.075 18 L CA 2.808 57.645 54.840 -0.005 0.000 0.767 18 L CB -1.004 41.073 42.059 0.031 0.000 0.890 18 L HN 0.240 nan 8.230 nan 0.000 0.434 19 S N -1.447 114.269 115.700 0.028 0.000 2.374 19 S HA -0.272 4.197 4.470 -0.001 0.000 0.227 19 S C 1.860 176.464 174.600 0.006 0.000 1.037 19 S CA 1.611 59.841 58.200 0.049 0.000 1.024 19 S CB -0.827 62.437 63.200 0.106 0.000 0.861 19 S HN 0.671 nan 8.310 nan 0.000 0.456 20 E N 0.511 120.713 120.200 0.003 0.000 2.072 20 E HA -0.049 4.300 4.350 -0.001 0.000 0.191 20 E C 2.210 178.784 176.600 -0.042 0.000 0.985 20 E CA 1.195 57.590 56.400 -0.008 0.000 0.801 20 E CB -0.297 29.406 29.700 0.006 0.000 0.750 20 E HN 0.447 nan 8.360 nan 0.000 0.452 21 V N 1.631 121.504 119.914 -0.069 0.000 2.287 21 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 21 V C 2.268 178.271 176.094 -0.152 0.000 1.053 21 V CA 1.570 63.796 62.300 -0.124 0.000 1.027 21 V CB -0.408 31.274 31.823 -0.234 0.000 0.646 21 V HN 0.274 nan 8.190 nan 0.000 0.447 22 I N -0.084 120.387 120.570 -0.165 0.000 2.163 22 I HA -0.273 3.897 4.170 -0.001 0.000 0.243 22 I C 2.584 178.632 176.117 -0.116 0.000 1.085 22 I CA 2.049 63.256 61.300 -0.155 0.000 1.347 22 I CB -0.738 37.140 38.000 -0.203 0.000 1.044 22 I HN 0.326 nan 8.210 nan 0.000 0.408 23 T N 0.476 114.986 114.554 -0.075 0.000 2.684 23 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 23 T C 2.003 176.655 174.700 -0.080 0.000 1.036 23 T CA 1.324 63.387 62.100 -0.062 0.000 1.148 23 T CB -0.282 68.573 68.868 -0.022 0.000 0.863 23 T HN 0.300 nan 8.240 nan 0.000 0.436 24 R N 0.803 121.259 120.500 -0.073 0.000 2.096 24 R HA 0.006 4.345 4.340 -0.001 0.000 0.235 24 R C 2.770 179.017 176.300 -0.087 0.000 1.127 24 R CA 1.256 57.314 56.100 -0.070 0.000 0.968 24 R CB -0.439 29.823 30.300 -0.064 0.000 0.861 24 R HN 0.383 nan 8.270 nan 0.000 0.440 25 A N 0.900 123.653 122.820 -0.111 0.000 1.898 25 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 25 A C 2.125 179.622 177.584 -0.146 0.000 1.181 25 A CA 1.120 53.085 52.037 -0.120 0.000 0.620 25 A CB -0.289 18.631 19.000 -0.134 0.000 0.819 25 A HN 0.086 nan 8.150 nan 0.000 0.442 26 R N 0.083 120.469 120.500 -0.192 0.000 2.083 26 R HA -0.095 4.244 4.340 -0.001 0.000 0.237 26 R C 1.981 178.190 176.300 -0.152 0.000 1.137 26 R CA 1.748 57.702 56.100 -0.244 0.000 0.951 26 R CB -0.259 29.871 30.300 -0.283 0.000 0.851 26 R HN 0.507 nan 8.270 nan 0.000 0.434 27 E N -0.432 119.704 120.200 -0.106 0.000 2.204 27 E HA -0.072 4.278 4.350 -0.001 0.000 0.194 27 E C 1.502 178.069 176.600 -0.056 0.000 0.989 27 E CA 1.155 57.513 56.400 -0.070 0.000 0.824 27 E CB -0.082 29.587 29.700 -0.051 0.000 0.756 27 E HN 0.397 nan 8.360 nan 0.000 0.477 28 A N -0.067 122.718 122.820 -0.058 0.000 2.238 28 A HA 0.290 4.609 4.320 -0.001 0.000 0.208 28 A C 1.673 179.245 177.584 -0.019 0.000 1.177 28 A CA 1.106 53.121 52.037 -0.036 0.000 0.804 28 A CB -0.058 18.922 19.000 -0.033 0.000 0.823 28 A HN 0.290 nan 8.150 nan 0.000 0.482 29 G N -2.085 106.690 108.800 -0.041 0.000 2.201 29 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.212 29 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.212 29 G C 0.165 175.034 174.900 -0.052 0.000 0.994 29 G CA -0.046 45.040 45.100 -0.024 0.000 0.644 29 G HN 0.704 nan 8.290 nan 0.000 0.508 30 V N 2.258 122.122 119.914 -0.083 0.000 2.364 30 V HA 0.284 4.403 4.120 -0.001 0.000 0.252 30 V C 1.516 177.508 176.094 -0.170 0.000 1.075 30 V CA 0.940 63.174 62.300 -0.110 0.000 1.033 30 V CB 0.830 32.587 31.823 -0.111 0.000 1.116 30 V HN 0.459 nan 8.190 nan 0.000 0.488 31 D N 4.651 124.968 120.400 -0.139 0.000 2.075 31 D HA -0.052 4.587 4.640 -0.001 0.000 0.196 31 D C 1.267 177.502 176.300 -0.109 0.000 0.985 31 D CA 1.516 55.427 54.000 -0.148 0.000 0.834 31 D CB 0.425 41.185 40.800 -0.067 0.000 0.987 31 D HN 0.563 nan 8.370 nan 0.000 0.452 35 V N 3.864 123.786 119.914 0.013 0.000 2.530 35 V HA 0.475 4.595 4.120 -0.001 0.000 0.282 35 V C 0.029 176.045 176.094 -0.130 0.000 1.048 35 V CA -0.573 61.673 62.300 -0.090 0.000 0.997 35 V CB 1.489 33.268 31.823 -0.073 0.000 0.987 35 V HN 0.418 nan 8.190 nan 0.000 0.477 36 V N 4.278 124.076 119.914 -0.194 0.000 2.347 36 V HA 0.642 4.761 4.120 -0.001 0.000 0.280 36 V C 0.708 176.843 176.094 0.068 0.000 1.021 36 V CA -0.341 61.895 62.300 -0.108 0.000 0.847 36 V CB 1.410 33.055 31.823 -0.296 0.000 0.990 36 V HN 0.961 nan 8.190 nan 0.000 0.444 37 G N 3.617 112.402 108.800 -0.025 0.000 2.370 37 G HA2 0.586 4.546 3.960 -0.001 0.000 0.317 37 G HA3 0.586 4.546 3.960 -0.001 0.000 0.317 37 G C -0.391 174.444 174.900 -0.108 0.000 1.162 37 G CA -0.362 44.637 45.100 -0.168 0.000 0.922 37 G HN 0.828 nan 8.290 nan 0.000 0.454 38 F N -0.160 119.732 119.950 -0.098 0.000 2.825 38 F HA 0.484 5.010 4.527 -0.001 0.000 0.322 38 F C -0.116 175.364 175.800 -0.533 0.000 1.127 38 F CA -1.491 56.398 58.000 -0.184 0.000 1.164 38 F CB -0.185 38.775 39.000 -0.066 0.000 1.101 38 F HN 0.384 nan 8.300 nan 0.000 0.529 39 N N 0.496 118.739 118.700 -0.762 0.000 2.732 39 N HA 0.176 4.915 4.740 -0.001 0.000 0.259 39 N C 0.359 175.599 175.510 -0.451 0.000 1.402 39 N CA -0.759 51.755 53.050 -0.894 0.000 0.829 39 N CB 2.431 40.515 38.487 -0.673 0.000 1.495 39 N HN 0.038 nan 8.380 nan 0.000 0.511 40 K N 0.246 120.490 120.400 -0.260 0.000 1.991 40 K HA -0.146 4.173 4.320 -0.001 0.000 0.212 40 K C 1.729 178.390 176.600 0.102 0.000 1.049 40 K CA 1.995 58.381 56.287 0.165 0.000 0.932 40 K CB -0.406 32.178 32.500 0.140 0.000 0.717 40 K HN 0.386 nan 8.250 nan 0.000 0.441 41 S N -0.142 115.534 115.700 -0.039 0.000 2.356 41 S HA -0.142 4.327 4.470 -0.001 0.000 0.223 41 S C 1.994 176.529 174.600 -0.109 0.000 1.032 41 S CA 2.268 60.437 58.200 -0.053 0.000 1.005 41 S CB -0.676 62.477 63.200 -0.078 0.000 0.867 41 S HN 0.716 nan 8.310 nan 0.000 0.449 42 T N 0.042 114.432 114.554 -0.273 0.000 2.867 42 T HA 0.061 4.410 4.350 -0.001 0.000 0.268 42 T C 1.809 176.370 174.700 -0.232 0.000 1.057 42 T CA 1.176 63.064 62.100 -0.353 0.000 1.136 42 T CB -0.583 67.795 68.868 -0.816 0.000 0.874 42 T HN 0.439 nan 8.240 nan 0.000 0.466 43 I N 1.401 121.872 120.570 -0.164 0.000 2.202 43 I HA -0.121 4.048 4.170 -0.001 0.000 0.242 43 I C 2.854 178.969 176.117 -0.005 0.000 1.091 43 I CA 1.530 62.781 61.300 -0.081 0.000 1.368 43 I CB -0.348 37.633 38.000 -0.031 0.000 1.058 43 I HN 0.353 nan 8.210 nan 0.000 0.410 44 E N 0.733 121.010 120.200 0.129 0.000 2.058 44 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 44 E C 2.315 178.938 176.600 0.038 0.000 0.997 44 E CA 1.141 57.627 56.400 0.143 0.000 0.801 44 E CB -0.167 29.640 29.700 0.177 0.000 0.746 44 E HN 0.443 nan 8.360 nan 0.000 0.450 45 R N 1.058 121.559 120.500 0.002 0.000 2.091 45 R HA -0.039 4.300 4.340 -0.001 0.000 0.238 45 R C 1.402 177.683 176.300 -0.032 0.000 1.136 45 R CA 0.784 56.876 56.100 -0.014 0.000 0.959 45 R CB -0.428 29.857 30.300 -0.026 0.000 0.856 45 R HN 0.071 nan 8.270 nan 0.000 0.437 49 L N 2.776 123.978 121.223 -0.034 0.000 2.042 49 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 49 L C 2.556 179.401 176.870 -0.041 0.000 1.076 49 L CA 1.935 56.782 54.840 0.012 0.000 0.749 49 L CB -0.679 41.388 42.059 0.013 0.000 0.893 49 L HN 0.335 nan 8.230 nan 0.000 0.432 50 I N -3.195 117.293 120.570 -0.138 0.000 2.394 50 I HA -0.191 3.978 4.170 -0.001 0.000 0.251 50 I C 1.672 177.673 176.117 -0.193 0.000 1.136 50 I CA 1.380 62.544 61.300 -0.226 0.000 1.425 50 I CB -0.523 37.267 38.000 -0.350 0.000 1.079 50 I HN 0.152 nan 8.210 nan 0.000 0.425 51 D N 1.092 121.416 120.400 -0.126 0.000 2.277 51 D HA -0.132 4.507 4.640 -0.001 0.000 0.208 51 D C 2.009 178.225 176.300 -0.140 0.000 0.962 51 D CA 0.976 54.939 54.000 -0.062 0.000 0.865 51 D CB 0.121 40.921 40.800 -0.001 0.000 0.939 51 D HN 0.591 nan 8.370 nan 0.000 0.510 52 E N -0.897 119.185 120.200 -0.196 0.000 2.076 52 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 52 E C -0.217 176.020 176.600 -0.605 0.000 0.979 52 E CA 0.501 56.671 56.400 -0.384 0.000 0.807 52 E CB 0.356 29.809 29.700 -0.411 0.000 0.761 52 E HN 0.183 nan 8.360 nan 0.000 0.454 53 Y N -0.009 120.107 120.300 -0.307 0.000 2.364 53 Y HA 0.139 4.688 4.550 -0.001 0.000 0.340 53 Y C 0.408 175.982 175.900 -0.542 0.000 0.975 53 Y CA -0.802 57.000 58.100 -0.496 0.000 1.089 53 Y CB 1.640 39.582 38.460 -0.864 0.000 1.192 53 Y HN -0.090 nan 8.280 nan 0.000 0.454 54 D N 2.247 122.501 120.400 -0.243 0.000 2.123 54 D HA -0.230 4.409 4.640 -0.001 0.000 0.196 54 D C 1.485 177.672 176.300 -0.187 0.000 0.992 54 D CA 1.755 55.660 54.000 -0.157 0.000 0.833 54 D CB -0.026 40.783 40.800 0.016 0.000 0.954 54 D HN 0.569 nan 8.370 nan 0.000 0.455 55 F N -1.077 118.878 119.950 0.008 0.000 2.811 55 F HA 0.301 4.828 4.527 -0.001 0.000 0.301 55 F C -0.047 175.784 175.800 0.052 0.000 1.151 55 F CA -0.534 57.507 58.000 0.068 0.000 1.412 55 F CB -0.305 38.746 39.000 0.086 0.000 1.113 55 F HN -0.195 nan 8.300 nan 0.000 0.579 56 L N 1.386 122.347 121.223 -0.437 0.000 2.275 56 L HA 0.398 4.737 4.340 -0.001 0.000 0.288 56 L C -0.914 175.721 176.870 -0.393 0.000 1.046 56 L CA -0.979 53.705 54.840 -0.259 0.000 0.805 56 L CB 0.539 42.392 42.059 -0.344 0.000 1.193 56 L HN 0.088 nan 8.230 nan 0.000 0.426 57 Y N 1.341 121.633 120.300 -0.013 0.000 2.549 57 Y HA 0.745 5.294 4.550 -0.001 0.000 0.339 57 Y C 0.760 176.536 175.900 -0.207 0.000 1.053 57 Y CA -0.821 57.187 58.100 -0.153 0.000 1.105 57 Y CB 2.025 40.303 38.460 -0.304 0.000 1.258 57 Y HN 0.589 nan 8.280 nan 0.000 0.478 58 G N 1.621 110.331 108.800 -0.149 0.000 2.416 58 G HA2 0.705 4.664 3.960 -0.001 0.000 0.329 58 G HA3 0.705 4.664 3.960 -0.001 0.000 0.329 58 G C -1.482 173.301 174.900 -0.195 0.000 1.173 58 G CA -0.656 44.338 45.100 -0.178 0.000 0.929 58 G HN 0.540 nan 8.290 nan 0.000 0.475 59 I N 2.203 122.681 120.570 -0.154 0.000 2.447 59 I HA 0.422 4.591 4.170 -0.001 0.000 0.287 59 I C -0.288 175.795 176.117 -0.057 0.000 1.023 59 I CA -0.761 60.472 61.300 -0.110 0.000 1.083 59 I CB 1.906 39.848 38.000 -0.097 0.000 1.245 59 I HN 0.491 nan 8.210 nan 0.000 0.434 60 I N 2.717 123.269 120.570 -0.030 0.000 2.689 60 I HA 1.052 5.222 4.170 -0.001 0.000 0.299 60 I C -0.124 176.034 176.117 0.069 0.000 1.059 60 I CA -0.347 60.949 61.300 -0.007 0.000 1.055 60 I CB 2.261 40.214 38.000 -0.078 0.000 1.243 60 I HN 0.635 nan 8.210 nan 0.000 0.425 61 G N 3.314 112.192 108.800 0.130 0.000 2.435 61 G HA2 0.251 4.210 3.960 -0.001 0.000 0.296 61 G HA3 0.251 4.210 3.960 -0.001 0.000 0.296 61 G C -2.671 172.421 174.900 0.320 0.000 1.240 61 G CA -0.603 44.626 45.100 0.214 0.000 0.872 61 G HN 0.737 nan 8.290 nan 0.000 0.480 62 W N 1.784 123.104 121.300 0.034 0.000 2.647 62 W HA 0.431 5.090 4.660 -0.001 0.000 0.328 62 W C -0.554 175.983 176.519 0.030 0.000 1.018 62 W CA -0.521 56.853 57.345 0.049 0.000 1.245 62 W CB 1.336 30.715 29.460 -0.136 0.000 1.356 62 W HN 0.618 nan 8.180 nan 0.000 0.443 63 H N 7.279 126.301 119.070 -0.080 0.000 3.001 63 H HA -0.026 4.529 4.556 -0.001 0.000 0.334 63 H C -1.300 174.006 175.328 -0.038 0.000 1.034 63 H CA 0.117 56.069 56.048 -0.160 0.000 1.420 63 H CB 1.549 31.085 29.762 -0.377 0.000 1.405 63 H HN 0.184 nan 8.280 nan 0.000 0.593 64 P HA -0.152 nan 4.420 nan 0.000 0.217 64 P C 1.606 179.056 177.300 0.250 0.000 1.150 64 P CA 0.795 63.948 63.100 0.089 0.000 0.832 64 P CB 0.302 31.978 31.700 -0.040 0.000 0.787 65 V N 1.288 121.432 119.914 0.383 0.000 2.490 65 V HA -0.153 3.966 4.120 -0.001 0.000 0.250 65 V C 1.509 177.719 176.094 0.194 0.000 1.061 65 V CA 2.005 64.464 62.300 0.265 0.000 1.064 65 V CB -1.177 30.724 31.823 0.130 0.000 0.670 65 V HN 0.112 nan 8.190 nan 0.000 0.461 66 D N -0.237 120.289 120.400 0.211 0.000 2.427 66 D HA 0.319 4.958 4.640 -0.001 0.000 0.224 66 D C 1.802 178.429 176.300 0.546 0.000 1.157 66 D CA 0.720 54.893 54.000 0.288 0.000 0.828 66 D CB 0.658 41.553 40.800 0.158 0.000 0.974 66 D HN 0.383 nan 8.370 nan 0.000 0.498 67 A N 1.088 124.159 122.820 0.418 0.000 1.948 67 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 67 A C 2.202 179.984 177.584 0.331 0.000 1.177 67 A CA 0.943 53.208 52.037 0.379 0.000 0.636 67 A CB -0.735 18.417 19.000 0.253 0.000 0.815 67 A HN 0.484 nan 8.150 nan 0.000 0.449 68 I N -3.031 117.710 120.570 0.285 0.000 2.567 68 I HA -0.157 4.012 4.170 -0.001 0.000 0.257 68 I C 0.776 177.036 176.117 0.239 0.000 1.184 68 I CA 1.869 63.304 61.300 0.224 0.000 1.451 68 I CB -0.479 37.628 38.000 0.177 0.000 1.089 68 I HN 0.040 nan 8.210 nan 0.000 0.441 69 D N 0.812 121.421 120.400 0.350 0.000 2.348 69 D HA 0.032 4.672 4.640 -0.001 0.000 0.211 69 D C 0.514 176.947 176.300 0.222 0.000 0.998 69 D CA 0.335 54.550 54.000 0.359 0.000 0.873 69 D CB -0.065 41.053 40.800 0.531 0.000 0.925 69 D HN 0.294 nan 8.370 nan 0.000 0.524 70 F N 2.697 122.533 119.950 -0.189 0.000 2.543 70 F HA 0.151 4.678 4.527 -0.001 0.000 0.375 70 F C 0.901 176.583 175.800 -0.198 0.000 1.075 70 F CA -0.226 57.411 58.000 -0.606 0.000 1.225 70 F CB 0.453 39.076 39.000 -0.627 0.000 1.099 70 F HN -0.236 nan 8.300 nan 0.000 0.561 71 T N 2.041 116.224 114.554 -0.619 0.000 2.887 71 T HA 0.324 4.674 4.350 -0.001 0.000 0.292 71 T C 0.734 175.042 174.700 -0.652 0.000 1.087 71 T CA -0.815 60.988 62.100 -0.495 0.000 1.009 71 T CB 1.555 70.195 68.868 -0.380 0.000 1.203 71 T HN 0.462 nan 8.240 nan 0.000 0.518 72 E N 0.715 120.684 120.200 -0.385 0.000 2.118 72 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 72 E C 1.778 178.219 176.600 -0.265 0.000 0.992 72 E CA 1.487 57.715 56.400 -0.286 0.000 0.804 72 E CB -0.131 29.476 29.700 -0.155 0.000 0.741 72 E HN 0.803 nan 8.360 nan 0.000 0.458 73 E N -0.412 119.609 120.200 -0.298 0.000 2.106 73 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 73 E C 1.970 178.471 176.600 -0.165 0.000 0.984 73 E CA 0.740 56.997 56.400 -0.237 0.000 0.806 73 E CB -0.202 29.313 29.700 -0.309 0.000 0.750 73 E HN 0.519 nan 8.360 nan 0.000 0.458 74 H N -0.095 118.818 119.070 -0.261 0.000 2.389 74 H HA -0.105 4.450 4.556 -0.001 0.000 0.299 74 H C 2.101 177.427 175.328 -0.003 0.000 1.081 74 H CA 0.742 56.720 56.048 -0.118 0.000 1.345 74 H CB 0.160 29.596 29.762 -0.544 0.000 1.393 74 H HN 0.053 nan 8.280 nan 0.000 0.520 75 L N 1.166 122.278 121.223 -0.186 0.000 1.994 75 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 75 L C 1.981 178.931 176.870 0.132 0.000 1.071 75 L CA 1.758 56.615 54.840 0.029 0.000 0.745 75 L CB -0.369 41.645 42.059 -0.075 0.000 0.892 75 L HN 0.198 nan 8.230 nan 0.000 0.431 76 E N -1.015 119.236 120.200 0.085 0.000 2.077 76 E HA -0.286 4.063 4.350 -0.001 0.000 0.193 76 E C 1.921 178.638 176.600 0.196 0.000 0.989 76 E CA 1.609 58.076 56.400 0.111 0.000 0.800 76 E CB -0.755 28.988 29.700 0.070 0.000 0.746 76 E HN 0.721 nan 8.360 nan 0.000 0.452 77 W N 1.948 123.273 121.300 0.042 0.000 2.335 77 W HA -0.160 4.500 4.660 -0.001 0.000 0.311 77 W C 2.057 178.645 176.519 0.116 0.000 1.213 77 W CA 1.424 58.817 57.345 0.080 0.000 1.274 77 W CB -0.586 28.942 29.460 0.112 0.000 1.148 77 W HN -0.060 nan 8.180 nan 0.000 0.498 78 I N 0.257 120.875 120.570 0.080 0.000 2.286 78 I HA -0.280 3.890 4.170 -0.001 0.000 0.248 78 I C 2.419 178.512 176.117 -0.041 0.000 1.115 78 I CA 1.948 63.185 61.300 -0.104 0.000 1.392 78 I CB -0.714 37.365 38.000 0.132 0.000 1.065 78 I HN 0.086 nan 8.210 nan 0.000 0.418 79 E N 1.106 121.339 120.200 0.054 0.000 2.085 79 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 79 E C 2.225 178.837 176.600 0.020 0.000 0.994 79 E CA 2.030 58.461 56.400 0.052 0.000 0.801 79 E CB 0.088 29.834 29.700 0.077 0.000 0.743 79 E HN 0.536 nan 8.360 nan 0.000 0.453 80 S N 0.313 116.023 115.700 0.018 0.000 2.414 80 S HA -0.055 4.414 4.470 -0.001 0.000 0.227 80 S C 2.095 176.680 174.600 -0.025 0.000 1.022 80 S CA 0.466 58.675 58.200 0.015 0.000 0.958 80 S CB -0.371 62.860 63.200 0.052 0.000 0.797 80 S HN 0.257 nan 8.310 nan 0.000 0.493 81 L N 1.408 122.562 121.223 -0.115 0.000 2.131 81 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 81 L C 3.000 179.828 176.870 -0.069 0.000 1.092 81 L CA 1.159 55.905 54.840 -0.156 0.000 0.759 81 L CB -0.779 41.034 42.059 -0.409 0.000 0.903 81 L HN 0.472 nan 8.230 nan 0.000 0.435 82 A N -0.991 121.794 122.820 -0.058 0.000 2.178 82 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 82 A C 2.114 179.712 177.584 0.023 0.000 1.157 82 A CA 1.027 53.055 52.037 -0.015 0.000 0.689 82 A CB -0.276 18.724 19.000 0.000 0.000 0.787 82 A HN 0.424 nan 8.150 nan 0.000 0.465 83 Q N -0.217 119.597 119.800 0.024 0.000 2.226 83 Q HA -0.131 4.209 4.340 -0.001 0.000 0.204 83 Q C 0.480 176.507 176.000 0.045 0.000 0.975 83 Q CA 0.448 56.266 55.803 0.026 0.000 0.866 83 Q CB -0.503 28.241 28.738 0.010 0.000 0.915 83 Q HN 0.811 nan 8.270 nan 0.000 0.440 84 H N 2.994 122.040 119.070 -0.040 0.000 3.125 84 H HA -0.047 4.509 4.556 -0.001 0.000 0.310 84 H C -1.432 173.876 175.328 -0.032 0.000 0.980 84 H CA -0.939 55.083 56.048 -0.044 0.000 1.422 84 H CB 0.991 30.714 29.762 -0.065 0.000 1.432 84 H HN -0.001 nan 8.280 nan 0.000 0.577 85 P HA -0.120 nan 4.420 nan 0.000 0.228 85 P C 0.821 178.246 177.300 0.207 0.000 1.151 85 P CA 0.891 64.066 63.100 0.124 0.000 0.770 85 P CB 0.479 32.201 31.700 0.037 0.000 0.786 86 K N -0.435 120.188 120.400 0.371 0.000 2.361 86 K HA 0.126 4.446 4.320 -0.001 0.000 0.196 86 K C 0.574 177.167 176.600 -0.012 0.000 1.039 86 K CA 0.006 56.350 56.287 0.095 0.000 1.001 86 K CB -0.021 32.373 32.500 -0.177 0.000 0.795 86 K HN 0.095 nan 8.250 nan 0.000 0.495 87 V N 4.072 123.971 119.914 -0.025 0.000 2.405 87 V HA 0.074 4.194 4.120 -0.001 0.000 0.264 87 V C 1.395 177.463 176.094 -0.042 0.000 1.048 87 V CA 0.030 62.282 62.300 -0.080 0.000 0.966 87 V CB 0.313 32.096 31.823 -0.067 0.000 1.015 87 V HN 0.178 nan 8.190 nan 0.000 0.477 88 I N 2.104 122.601 120.570 -0.121 0.000 4.018 88 I HA 0.638 4.807 4.170 -0.001 0.000 0.337 88 I C 0.698 176.838 176.117 0.038 0.000 1.327 88 I CA 0.116 61.361 61.300 -0.090 0.000 1.100 88 I CB 0.587 38.399 38.000 -0.313 0.000 1.025 88 I HN 0.577 nan 8.210 nan 0.000 0.396 89 G N 1.582 110.378 108.800 -0.006 0.000 2.673 89 G HA2 0.546 4.505 3.960 -0.001 0.000 0.292 89 G HA3 0.546 4.505 3.960 -0.001 0.000 0.292 89 G C -1.509 173.432 174.900 0.067 0.000 1.450 89 G CA -0.455 44.715 45.100 0.117 0.000 0.837 89 G HN -0.014 nan 8.290 nan 0.000 0.505 90 I N 1.328 121.961 120.570 0.105 0.000 2.339 90 I HA 0.709 4.879 4.170 -0.001 0.000 0.290 90 I C 0.699 176.894 176.117 0.131 0.000 0.994 90 I CA -0.499 60.864 61.300 0.105 0.000 1.191 90 I CB 0.508 38.578 38.000 0.118 0.000 1.343 90 I HN 0.785 nan 8.210 nan 0.000 0.458 91 G N 3.783 112.652 108.800 0.115 0.000 2.649 91 G HA2 0.548 4.508 3.960 -0.001 0.000 0.290 91 G HA3 0.548 4.508 3.960 -0.001 0.000 0.290 91 G C -0.812 174.163 174.900 0.126 0.000 1.426 91 G CA -0.429 44.746 45.100 0.124 0.000 0.794 91 G HN 0.594 nan 8.290 nan 0.000 0.483 95 L N 0.333 121.331 121.223 -0.375 0.000 2.434 95 L HA 0.682 5.022 4.340 -0.001 0.000 0.260 95 L C -1.816 174.921 176.870 -0.222 0.000 0.983 95 L CA -0.843 53.854 54.840 -0.239 0.000 0.820 95 L CB 2.711 44.583 42.059 -0.312 0.000 1.361 95 L HN 0.541 nan 8.230 nan 0.000 0.410 96 D N 0.638 120.980 120.400 -0.097 0.000 2.616 96 D HA 0.227 4.867 4.640 -0.001 0.000 0.238 96 D C -0.768 175.654 176.300 0.203 0.000 1.354 96 D CA -0.280 53.738 54.000 0.030 0.000 0.970 96 D CB 1.257 42.226 40.800 0.282 0.000 1.369 96 D HN 0.308 nan 8.370 nan 0.000 0.585 97 Y N 1.927 122.257 120.300 0.049 0.000 2.468 97 Y HA 0.087 4.637 4.550 -0.001 0.000 0.268 97 Y C 1.874 177.755 175.900 -0.032 0.000 1.177 97 Y CA -0.116 57.998 58.100 0.023 0.000 1.265 97 Y CB -0.386 38.072 38.460 -0.002 0.000 1.103 97 Y HN 0.630 nan 8.280 nan 0.000 0.522 98 H N -1.415 117.625 119.070 -0.050 0.000 2.448 98 H HA -0.021 4.534 4.556 -0.001 0.000 0.292 98 H C -0.474 174.610 175.328 -0.407 0.000 1.035 98 H CA 0.672 56.511 56.048 -0.348 0.000 1.349 98 H CB 0.186 29.565 29.762 -0.639 0.000 1.425 98 H HN 0.228 nan 8.280 nan 0.000 0.539 99 W N 0.769 122.171 121.300 0.170 0.000 2.578 99 W HA 0.257 4.917 4.660 -0.001 0.000 0.346 99 W C 0.400 176.968 176.519 0.081 0.000 1.075 99 W CA -0.983 56.425 57.345 0.105 0.000 1.233 99 W CB 1.076 30.620 29.460 0.140 0.000 1.358 99 W HN -0.050 nan 8.180 nan 0.000 0.574 100 D N 0.592 121.184 120.400 0.320 0.000 2.431 100 D HA -0.035 4.605 4.640 -0.001 0.000 0.213 100 D C 1.710 178.110 176.300 0.167 0.000 1.130 100 D CA 0.097 54.210 54.000 0.189 0.000 0.834 100 D CB 0.309 41.179 40.800 0.116 0.000 0.985 100 D HN 0.434 nan 8.370 nan 0.000 0.504 101 K N 0.759 121.270 120.400 0.184 0.000 2.089 101 K HA -0.098 4.222 4.320 -0.001 0.000 0.210 101 K C 0.087 176.771 176.600 0.140 0.000 1.048 101 K CA 1.002 57.367 56.287 0.130 0.000 0.926 101 K CB 0.230 32.788 32.500 0.097 0.000 0.714 101 K HN -0.130 nan 8.250 nan 0.000 0.448 102 S N 2.387 118.191 115.700 0.172 0.000 2.498 102 S HA 0.343 4.813 4.470 -0.001 0.000 0.317 102 S C -2.593 172.105 174.600 0.164 0.000 1.090 102 S CA -1.389 56.914 58.200 0.173 0.000 1.089 102 S CB 1.947 65.272 63.200 0.207 0.000 0.997 102 S HN 0.193 nan 8.310 nan 0.000 0.470 103 P HA 0.151 nan 4.420 nan 0.000 0.271 103 P C 0.638 178.011 177.300 0.121 0.000 1.218 103 P CA -0.224 62.934 63.100 0.096 0.000 0.780 103 P CB 0.701 32.443 31.700 0.069 0.000 0.901 104 A N 3.383 126.252 122.820 0.083 0.000 1.958 104 A HA -0.273 4.047 4.320 -0.001 0.000 0.221 104 A C 1.628 179.305 177.584 0.155 0.000 1.178 104 A CA 2.484 54.606 52.037 0.143 0.000 0.642 104 A CB -1.507 17.446 19.000 -0.077 0.000 0.816 104 A HN 0.564 nan 8.150 nan 0.000 0.453 105 D N -0.475 119.984 120.400 0.099 0.000 2.104 105 D HA -0.102 4.538 4.640 -0.001 0.000 0.194 105 D C 1.820 178.194 176.300 0.122 0.000 0.994 105 D CA 1.510 55.569 54.000 0.098 0.000 0.830 105 D CB -0.352 40.489 40.800 0.069 0.000 0.959 105 D HN 0.251 nan 8.370 nan 0.000 0.452 106 V N 0.554 120.546 119.914 0.129 0.000 2.358 106 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 106 V C 2.362 178.559 176.094 0.172 0.000 1.047 106 V CA 1.558 63.945 62.300 0.145 0.000 1.035 106 V CB -0.616 31.295 31.823 0.146 0.000 0.658 106 V HN 0.209 nan 8.190 nan 0.000 0.452 107 Q N 0.012 119.926 119.800 0.190 0.000 2.061 107 Q HA -0.269 4.070 4.340 -0.001 0.000 0.204 107 Q C 2.389 178.528 176.000 0.232 0.000 0.984 107 Q CA 1.853 57.779 55.803 0.205 0.000 0.846 107 Q CB -0.246 28.632 28.738 0.233 0.000 0.902 107 Q HN 0.613 nan 8.270 nan 0.000 0.421 108 K N 0.604 121.148 120.400 0.240 0.000 2.026 108 K HA -0.215 4.105 4.320 -0.001 0.000 0.208 108 K C 2.078 178.802 176.600 0.207 0.000 1.048 108 K CA 1.382 57.821 56.287 0.254 0.000 0.929 108 K CB -0.145 32.469 32.500 0.191 0.000 0.713 108 K HN 0.247 nan 8.250 nan 0.000 0.439 109 E N 0.879 121.177 120.200 0.163 0.000 2.033 109 E HA -0.210 4.139 4.350 -0.001 0.000 0.199 109 E C 1.946 178.643 176.600 0.160 0.000 1.011 109 E CA 1.617 58.102 56.400 0.140 0.000 0.815 109 E CB 0.051 29.830 29.700 0.132 0.000 0.755 109 E HN 0.020 nan 8.360 nan 0.000 0.451 110 V N 1.266 121.279 119.914 0.165 0.000 2.469 110 V HA -0.229 3.890 4.120 -0.001 0.000 0.251 110 V C 2.158 178.317 176.094 0.109 0.000 1.064 110 V CA 1.682 64.031 62.300 0.082 0.000 1.066 110 V CB -0.726 31.090 31.823 -0.012 0.000 0.667 110 V HN 0.382 nan 8.190 nan 0.000 0.461 111 F N 1.704 121.657 119.950 0.004 0.000 2.084 111 F HA -0.099 4.428 4.527 -0.001 0.000 0.296 111 F C 2.541 178.362 175.800 0.035 0.000 1.111 111 F CA 1.606 59.615 58.000 0.015 0.000 1.224 111 F CB -0.723 38.299 39.000 0.037 0.000 0.991 111 F HN 0.082 nan 8.300 nan 0.000 0.471 112 R N 0.503 121.051 120.500 0.079 0.000 2.083 112 R HA -0.179 4.161 4.340 -0.001 0.000 0.237 112 R C 2.211 178.543 176.300 0.053 0.000 1.137 112 R CA 1.814 57.888 56.100 -0.044 0.000 0.951 112 R CB -0.501 29.789 30.300 -0.016 0.000 0.851 112 R HN 0.281 nan 8.270 nan 0.000 0.434 113 K N 0.759 121.227 120.400 0.115 0.000 2.103 113 K HA -0.212 4.108 4.320 -0.001 0.000 0.207 113 K C 2.228 178.925 176.600 0.163 0.000 1.048 113 K CA 1.535 57.914 56.287 0.153 0.000 0.930 113 K CB -0.069 32.575 32.500 0.240 0.000 0.716 113 K HN 0.318 nan 8.250 nan 0.000 0.444 114 Q N 0.363 120.257 119.800 0.156 0.000 2.123 114 Q HA -0.047 4.293 4.340 -0.001 0.000 0.199 114 Q C 2.135 178.237 176.000 0.171 0.000 0.966 114 Q CA 0.906 56.810 55.803 0.168 0.000 0.845 114 Q CB -0.001 28.832 28.738 0.157 0.000 0.907 114 Q HN 0.338 nan 8.270 nan 0.000 0.439 115 I N 0.643 121.305 120.570 0.155 0.000 2.226 115 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 115 I C 2.375 178.551 176.117 0.098 0.000 1.100 115 I CA 0.988 62.359 61.300 0.118 0.000 1.374 115 I CB -0.351 37.659 38.000 0.016 0.000 1.057 115 I HN 0.155 nan 8.210 nan 0.000 0.413 116 A N 0.832 123.703 122.820 0.085 0.000 1.930 116 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 116 A C 2.345 179.983 177.584 0.089 0.000 1.175 116 A CA 1.149 53.233 52.037 0.077 0.000 0.627 116 A CB -0.679 18.364 19.000 0.072 0.000 0.815 116 A HN 0.430 nan 8.150 nan 0.000 0.443 117 L N -0.198 121.093 121.223 0.114 0.000 2.017 117 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 117 L C 2.605 179.536 176.870 0.100 0.000 1.073 117 L CA 2.534 57.444 54.840 0.117 0.000 0.745 117 L CB -1.356 40.796 42.059 0.155 0.000 0.894 117 L HN 0.391 nan 8.230 nan 0.000 0.432 118 A N 0.155 123.041 122.820 0.109 0.000 1.908 118 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 118 A C 2.302 179.931 177.584 0.076 0.000 1.181 118 A CA 1.933 54.029 52.037 0.097 0.000 0.627 118 A CB -0.458 18.612 19.000 0.117 0.000 0.818 118 A HN 0.512 nan 8.150 nan 0.000 0.445 119 K N -0.704 119.741 120.400 0.076 0.000 2.032 119 K HA -0.151 4.168 4.320 -0.001 0.000 0.209 119 K C 2.335 178.965 176.600 0.048 0.000 1.048 119 K CA 1.677 58.000 56.287 0.060 0.000 0.927 119 K CB -0.209 32.325 32.500 0.057 0.000 0.712 119 K HN 0.409 nan 8.250 nan 0.000 0.441 120 R N 0.254 120.785 120.500 0.052 0.000 2.096 120 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 120 R C 1.890 178.215 176.300 0.041 0.000 1.127 120 R CA 0.956 57.083 56.100 0.044 0.000 0.968 120 R CB -0.176 30.154 30.300 0.049 0.000 0.861 120 R HN 0.048 nan 8.270 nan 0.000 0.440 121 L N 0.602 121.854 121.223 0.048 0.000 2.554 121 L HA 0.027 4.367 4.340 -0.001 0.000 0.226 121 L C 0.122 177.013 176.870 0.035 0.000 1.137 121 L CA 0.927 55.793 54.840 0.042 0.000 0.863 121 L CB -0.265 41.823 42.059 0.049 0.000 0.985 121 L HN 0.014 nan 8.230 nan 0.000 0.451 122 K N -0.677 119.744 120.400 0.035 0.000 3.117 122 K HA -0.177 4.143 4.320 -0.001 0.000 0.269 122 K C -0.695 175.917 176.600 0.020 0.000 1.098 122 K CA 0.646 56.948 56.287 0.025 0.000 0.785 122 K CB -2.041 30.470 32.500 0.019 0.000 1.242 122 K HN 0.192 nan 8.250 nan 0.000 0.491 123 L N 0.162 121.403 121.223 0.030 0.000 2.370 123 L HA 0.603 4.943 4.340 -0.001 0.000 0.266 123 L C -1.967 174.914 176.870 0.018 0.000 1.002 123 L CA -2.537 52.320 54.840 0.028 0.000 0.818 123 L CB 1.865 43.953 42.059 0.049 0.000 1.325 123 L HN -0.152 nan 8.230 nan 0.000 0.418 124 P HA 0.176 nan 4.420 nan 0.000 0.272 124 P C -1.053 176.265 177.300 0.029 0.000 1.230 124 P CA -0.102 62.945 63.100 -0.088 0.000 0.788 124 P CB 0.907 32.434 31.700 -0.287 0.000 0.949 125 I N -1.704 118.887 120.570 0.035 0.000 2.562 125 I HA 0.562 4.731 4.170 -0.001 0.000 0.301 125 I C -0.632 175.608 176.117 0.204 0.000 1.003 125 I CA -1.448 59.952 61.300 0.166 0.000 1.127 125 I CB 1.577 39.736 38.000 0.265 0.000 1.304 125 I HN -0.017 nan 8.210 nan 0.000 0.446 126 I N 6.037 126.747 120.570 0.233 0.000 2.355 126 I HA 0.370 4.540 4.170 -0.001 0.000 0.288 126 I C -0.221 176.044 176.117 0.246 0.000 0.999 126 I CA -0.421 61.034 61.300 0.258 0.000 1.163 126 I CB 1.408 39.557 38.000 0.247 0.000 1.316 126 I HN 0.368 nan 8.210 nan 0.000 0.454 127 I N 5.943 126.686 120.570 0.287 0.000 2.336 127 I HA 0.222 4.391 4.170 -0.001 0.000 0.292 127 I C -0.078 176.168 176.117 0.215 0.000 0.991 127 I CA -0.598 60.825 61.300 0.205 0.000 1.227 127 I CB 0.832 38.970 38.000 0.231 0.000 1.366 127 I HN 0.568 nan 8.210 nan 0.000 0.466 128 H N 5.951 125.008 119.070 -0.021 0.000 2.519 128 H HA 0.457 5.013 4.556 -0.001 0.000 0.316 128 H C -0.717 174.498 175.328 -0.189 0.000 1.065 128 H CA -0.284 55.740 56.048 -0.040 0.000 1.264 128 H CB 0.909 30.547 29.762 -0.206 0.000 1.413 128 H HN 0.633 nan 8.280 nan 0.000 0.465 129 N N 3.747 122.131 118.700 -0.526 0.000 2.480 129 N HA 0.246 4.985 4.740 -0.001 0.000 0.289 129 N C -1.740 173.456 175.510 -0.523 0.000 1.073 129 N CA -0.826 51.963 53.050 -0.434 0.000 0.885 129 N CB 1.073 39.401 38.487 -0.264 0.000 1.421 129 N HN 0.651 nan 8.380 nan 0.000 0.503 130 R N 3.090 123.332 120.500 -0.430 0.000 2.473 130 R HA 0.221 4.561 4.340 -0.001 0.000 0.303 130 R C -0.681 175.472 176.300 -0.244 0.000 1.002 130 R CA -0.172 55.732 56.100 -0.327 0.000 0.884 130 R CB 0.350 30.509 30.300 -0.235 0.000 1.173 130 R HN 0.806 nan 8.270 nan 0.000 0.464 131 E N 1.823 121.900 120.200 -0.204 0.000 2.660 131 E HA -0.270 4.080 4.350 -0.001 0.000 0.260 131 E C -0.482 176.037 176.600 -0.134 0.000 1.122 131 E CA 0.905 57.235 56.400 -0.118 0.000 0.755 131 E CB -0.817 28.868 29.700 -0.024 0.000 1.345 131 E HN 0.645 nan 8.360 nan 0.000 0.421 132 A N -0.525 122.118 122.820 -0.294 0.000 2.573 132 A HA 0.284 4.603 4.320 -0.001 0.000 0.269 132 A C 1.343 178.804 177.584 -0.205 0.000 0.901 132 A CA 0.215 52.010 52.037 -0.403 0.000 1.066 132 A CB 0.293 18.613 19.000 -1.132 0.000 1.221 132 A HN 0.143 nan 8.150 nan 0.000 0.483 133 T N 0.193 114.660 114.554 -0.145 0.000 2.565 133 T HA -0.299 4.050 4.350 -0.001 0.000 0.265 133 T C 1.988 176.668 174.700 -0.034 0.000 1.082 133 T CA 2.282 64.323 62.100 -0.098 0.000 1.173 133 T CB -0.195 68.607 68.868 -0.111 0.000 0.864 133 T HN 0.501 nan 8.240 nan 0.000 0.425 134 Q N 1.042 120.835 119.800 -0.012 0.000 2.030 134 Q HA -0.134 4.206 4.340 -0.001 0.000 0.204 134 Q C 2.007 178.024 176.000 0.029 0.000 0.986 134 Q CA 1.822 57.631 55.803 0.011 0.000 0.843 134 Q CB -0.723 28.026 28.738 0.018 0.000 0.904 134 Q HN 0.426 nan 8.270 nan 0.000 0.420 135 D N -1.093 119.342 120.400 0.058 0.000 2.158 135 D HA -0.175 4.465 4.640 -0.001 0.000 0.197 135 D C 1.906 178.261 176.300 0.092 0.000 0.995 135 D CA 1.257 55.315 54.000 0.097 0.000 0.846 135 D CB -0.533 40.380 40.800 0.187 0.000 0.941 135 D HN 0.388 nan 8.370 nan 0.000 0.456 136 C N -0.142 119.198 119.300 0.066 0.000 2.476 136 C HA 0.008 4.467 4.460 -0.001 0.000 0.278 136 C C 2.682 177.734 174.990 0.104 0.000 1.274 136 C CA 0.112 59.217 59.018 0.145 0.000 1.713 136 C CB -1.130 26.645 27.740 0.059 0.000 2.039 136 C HN 0.273 nan 8.230 nan 0.000 0.484 137 I N 0.951 121.539 120.570 0.030 0.000 2.315 137 I HA -0.138 4.031 4.170 -0.001 0.000 0.248 137 I C 2.067 178.154 176.117 -0.051 0.000 1.117 137 I CA 1.737 63.022 61.300 -0.025 0.000 1.404 137 I CB -0.563 37.423 38.000 -0.023 0.000 1.071 137 I HN 0.328 nan 8.210 nan 0.000 0.419 138 D N 1.083 121.469 120.400 -0.024 0.000 2.123 138 D HA -0.180 4.460 4.640 -0.001 0.000 0.196 138 D C 2.176 178.434 176.300 -0.069 0.000 0.992 138 D CA 1.434 55.413 54.000 -0.036 0.000 0.833 138 D CB -0.169 40.629 40.800 -0.004 0.000 0.954 138 D HN 0.319 nan 8.370 nan 0.000 0.455 139 I N 0.054 120.579 120.570 -0.075 0.000 2.353 139 I HA -0.178 3.991 4.170 -0.001 0.000 0.248 139 I C 2.132 178.094 176.117 -0.257 0.000 1.119 139 I CA 0.517 61.708 61.300 -0.182 0.000 1.417 139 I CB -0.028 37.811 38.000 -0.269 0.000 1.078 139 I HN -0.004 nan 8.210 nan 0.000 0.421 140 L N 0.069 121.162 121.223 -0.217 0.000 2.191 140 L HA -0.199 4.141 4.340 -0.001 0.000 0.212 140 L C 2.362 179.107 176.870 -0.208 0.000 1.103 140 L CA 1.096 55.800 54.840 -0.226 0.000 0.769 140 L CB -0.402 41.507 42.059 -0.250 0.000 0.908 140 L HN 0.272 nan 8.230 nan 0.000 0.438 141 L N -0.806 120.303 121.223 -0.190 0.000 2.034 141 L HA -0.136 4.204 4.340 -0.001 0.000 0.203 141 L C 2.490 179.206 176.870 -0.257 0.000 1.074 141 L CA 1.140 55.852 54.840 -0.213 0.000 0.748 141 L CB -0.548 41.413 42.059 -0.163 0.000 0.905 141 L HN 0.162 nan 8.230 nan 0.000 0.439 142 E N 0.093 120.192 120.200 -0.167 0.000 2.097 142 E HA -0.222 4.128 4.350 -0.001 0.000 0.196 142 E C 1.664 178.253 176.600 -0.019 0.000 1.000 142 E CA 1.129 57.467 56.400 -0.103 0.000 0.804 142 E CB 0.008 29.673 29.700 -0.059 0.000 0.740 142 E HN 0.363 nan 8.360 nan 0.000 0.454 143 E N 0.151 120.323 120.200 -0.047 0.000 2.476 143 E HA -0.017 4.333 4.350 -0.001 0.000 0.191 143 E C -0.598 176.093 176.600 0.152 0.000 1.064 143 E CA 0.156 56.580 56.400 0.041 0.000 0.866 143 E CB -0.106 29.552 29.700 -0.071 0.000 0.952 143 E HN 0.319 nan 8.360 nan 0.000 0.492 144 H N -0.766 118.282 119.070 -0.037 0.000 2.677 144 H HA -0.200 4.355 4.556 -0.001 0.000 0.321 144 H C 1.149 176.491 175.328 0.024 0.000 1.171 144 H CA 0.521 56.565 56.048 -0.008 0.000 1.139 144 H CB -1.727 28.036 29.762 0.002 0.000 1.515 144 H HN 0.255 nan 8.280 nan 0.000 0.423 145 A N 1.066 123.923 122.820 0.061 0.000 2.067 145 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 145 A C 2.307 180.065 177.584 0.289 0.000 1.158 145 A CA 1.296 53.425 52.037 0.154 0.000 0.661 145 A CB -0.129 18.924 19.000 0.088 0.000 0.801 145 A HN 0.690 nan 8.150 nan 0.000 0.452 146 E N 0.948 121.270 120.200 0.203 0.000 2.331 146 E HA -0.267 4.082 4.350 -0.001 0.000 0.199 146 E C 1.453 178.164 176.600 0.184 0.000 1.008 146 E CA 1.507 58.054 56.400 0.245 0.000 0.843 146 E CB -0.565 29.204 29.700 0.115 0.000 0.761 146 E HN 0.809 nan 8.360 nan 0.000 0.507 147 E N 0.970 121.267 120.200 0.161 0.000 2.274 147 E HA -0.104 4.246 4.350 -0.001 0.000 0.194 147 E C 1.882 178.531 176.600 0.082 0.000 0.996 147 E CA 1.358 57.825 56.400 0.111 0.000 0.840 147 E CB 0.272 30.038 29.700 0.109 0.000 0.772 147 E HN 0.307 nan 8.360 nan 0.000 0.491 148 V N -4.061 115.913 119.914 0.100 0.000 3.572 148 V HA 0.440 4.559 4.120 -0.001 0.000 0.260 148 V C 0.893 176.945 176.094 -0.071 0.000 1.324 148 V CA 0.226 62.546 62.300 0.034 0.000 1.068 148 V CB 0.054 31.914 31.823 0.062 0.000 0.837 148 V HN 0.249 nan 8.190 nan 0.000 0.450 149 G N -0.373 108.370 108.800 -0.096 0.000 2.855 149 G HA2 0.399 4.358 3.960 -0.001 0.000 0.352 149 G HA3 0.399 4.358 3.960 -0.001 0.000 0.352 149 G C 0.198 174.433 174.900 -1.109 0.000 1.415 149 G CA -0.278 44.494 45.100 -0.547 0.000 0.871 149 G HN 2.137 nan 8.290 nan 0.000 0.543 150 G N -1.667 106.234 108.800 -1.499 0.000 2.367 150 G HA2 0.599 4.558 3.960 -0.001 0.000 0.272 150 G HA3 0.599 4.558 3.960 -0.001 0.000 0.272 150 G C -0.836 173.781 174.900 -0.472 0.000 1.271 150 G CA -0.018 44.508 45.100 -0.957 0.000 0.893 150 G HN 1.481 nan 8.290 nan 0.000 0.485 154 S N 3.448 118.989 115.700 -0.266 0.000 3.559 154 S HA -0.257 4.212 4.470 -0.001 0.000 0.369 154 S C 0.067 174.531 174.600 -0.227 0.000 0.987 154 S CA 0.551 58.572 58.200 -0.299 0.000 1.187 154 S CB -1.837 61.048 63.200 -0.525 0.000 0.914 154 S HN 0.699 nan 8.310 nan 0.000 0.480 155 F N 2.415 122.238 119.950 -0.211 0.000 2.473 155 F HA 0.071 4.597 4.527 -0.001 0.000 0.405 155 F C 1.188 176.895 175.800 -0.155 0.000 0.988 155 F CA 1.188 59.093 58.000 -0.159 0.000 1.096 155 F CB 0.337 39.291 39.000 -0.077 0.000 0.944 155 F HN 0.412 nan 8.300 nan 0.000 0.530 156 S N 3.702 118.993 115.700 -0.682 0.000 2.573 156 S HA 0.461 4.930 4.470 -0.001 0.000 0.244 156 S C 0.540 174.711 174.600 -0.714 0.000 0.984 156 S CA -0.136 57.726 58.200 -0.563 0.000 1.001 156 S CB 0.129 63.091 63.200 -0.397 0.000 0.788 156 S HN 0.788 nan 8.310 nan 0.000 0.456 157 G N 1.358 109.350 108.800 -1.347 0.000 3.107 157 G HA2 0.637 4.597 3.960 -0.001 0.000 0.232 157 G HA3 0.637 4.597 3.960 -0.001 0.000 0.232 157 G C -0.406 174.267 174.900 -0.378 0.000 1.339 157 G CA -0.425 44.147 45.100 -0.879 0.000 1.033 157 G HN 0.521 nan 8.290 nan 0.000 0.567 158 S N -0.166 115.486 115.700 -0.080 0.000 2.687 158 S HA 0.518 4.987 4.470 -0.001 0.000 0.283 158 S C -1.446 173.246 174.600 0.153 0.000 1.170 158 S CA -0.921 57.301 58.200 0.037 0.000 1.008 158 S CB 2.606 65.794 63.200 -0.020 0.000 1.026 158 S HN 0.349 nan 8.310 nan 0.000 0.541 159 P HA -0.029 nan 4.420 nan 0.000 0.218 159 P C 1.523 178.726 177.300 -0.162 0.000 1.149 159 P CA 1.967 64.963 63.100 -0.174 0.000 0.817 159 P CB -0.421 30.944 31.700 -0.559 0.000 0.785 160 E N 0.619 120.753 120.200 -0.110 0.000 2.051 160 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 160 E C 2.329 178.930 176.600 0.002 0.000 0.991 160 E CA 2.130 58.496 56.400 -0.057 0.000 0.799 160 E CB -1.941 27.734 29.700 -0.041 0.000 0.748 160 E HN 0.294 nan 8.360 nan 0.000 0.449 161 I N 0.883 121.492 120.570 0.067 0.000 2.394 161 I HA 0.398 4.568 4.170 -0.001 0.000 0.251 161 I C 2.979 179.153 176.117 0.094 0.000 1.136 161 I CA 2.125 63.504 61.300 0.132 0.000 1.425 161 I CB -1.495 36.654 38.000 0.248 0.000 1.079 161 I HN 0.614 nan 8.210 nan 0.000 0.425 162 A N 0.319 123.171 122.820 0.054 0.000 1.883 162 A HA -0.280 4.039 4.320 -0.001 0.000 0.217 162 A C 2.052 179.560 177.584 -0.127 0.000 1.186 162 A CA 1.845 53.746 52.037 -0.228 0.000 0.624 162 A CB -0.968 17.946 19.000 -0.144 0.000 0.822 162 A HN 0.651 nan 8.150 nan 0.000 0.444 163 D N 0.052 120.437 120.400 -0.024 0.000 2.144 163 D HA -0.123 4.516 4.640 -0.001 0.000 0.199 163 D C 1.892 178.171 176.300 -0.036 0.000 0.984 163 D CA 1.248 55.248 54.000 0.001 0.000 0.834 163 D CB -0.341 40.492 40.800 0.055 0.000 0.955 163 D HN 0.570 nan 8.370 nan 0.000 0.465 164 I N 1.088 121.634 120.570 -0.040 0.000 2.226 164 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 164 I C 2.693 178.759 176.117 -0.084 0.000 1.100 164 I CA 0.826 62.095 61.300 -0.051 0.000 1.374 164 I CB -0.404 37.574 38.000 -0.037 0.000 1.057 164 I HN -0.039 nan 8.210 nan 0.000 0.413 165 V N -0.709 119.136 119.914 -0.114 0.000 2.548 165 V HA -0.163 3.956 4.120 -0.001 0.000 0.249 165 V C 2.387 178.431 176.094 -0.083 0.000 1.055 165 V CA 2.164 64.379 62.300 -0.142 0.000 1.065 165 V CB -1.254 30.447 31.823 -0.202 0.000 0.681 165 V HN 0.569 nan 8.190 nan 0.000 0.462 166 T N -2.241 112.254 114.554 -0.099 0.000 3.009 166 T HA 0.040 4.389 4.350 -0.001 0.000 0.258 166 T C 1.747 176.403 174.700 -0.074 0.000 1.063 166 T CA 1.027 63.069 62.100 -0.097 0.000 1.139 166 T CB -0.425 68.368 68.868 -0.124 0.000 0.890 166 T HN 0.507 nan 8.240 nan 0.000 0.471 167 N N 1.259 119.924 118.700 -0.058 0.000 2.240 167 N HA 0.115 4.854 4.740 -0.001 0.000 0.187 167 N C 1.901 177.388 175.510 -0.037 0.000 1.042 167 N CA 0.730 53.753 53.050 -0.045 0.000 0.861 167 N CB -0.130 38.336 38.487 -0.035 0.000 1.026 167 N HN 0.163 nan 8.380 nan 0.000 0.441 168 K N 1.097 121.471 120.400 -0.044 0.000 2.007 168 K HA 0.106 4.426 4.320 -0.001 0.000 0.206 168 K C 0.829 177.408 176.600 -0.035 0.000 1.047 168 K CA 0.450 56.710 56.287 -0.045 0.000 0.937 168 K CB -0.491 31.971 32.500 -0.063 0.000 0.718 168 K HN 0.168 nan 8.250 nan 0.000 0.438 169 L N 0.806 122.000 121.223 -0.048 0.000 2.357 169 L HA 0.215 4.554 4.340 -0.001 0.000 0.273 169 L C 0.915 177.851 176.870 0.111 0.000 1.080 169 L CA -0.239 54.607 54.840 0.010 0.000 0.803 169 L CB 0.677 42.615 42.059 -0.202 0.000 1.174 169 L HN 0.125 nan 8.230 nan 0.000 0.443 170 N N 2.629 121.455 118.700 0.211 0.000 2.994 170 N HA 0.331 5.071 4.740 -0.001 0.000 0.306 170 N C -0.534 175.054 175.510 0.130 0.000 1.348 170 N CA -0.272 52.829 53.050 0.085 0.000 1.109 170 N CB -0.258 38.241 38.487 0.021 0.000 1.415 170 N HN 0.284 nan 8.380 nan 0.000 0.529 171 F N -0.176 119.711 119.950 -0.105 0.000 2.377 171 F HA 0.599 5.126 4.527 -0.001 0.000 0.328 171 F C 0.389 176.112 175.800 -0.128 0.000 1.094 171 F CA -1.332 56.643 58.000 -0.042 0.000 1.093 171 F CB 0.865 39.861 39.000 -0.008 0.000 1.214 171 F HN 0.309 nan 8.300 nan 0.000 0.518 172 Y N 1.406 121.726 120.300 0.033 0.000 2.458 172 Y HA 0.579 5.129 4.550 -0.001 0.000 0.322 172 Y C 0.068 175.972 175.900 0.006 0.000 1.259 172 Y CA -0.662 57.432 58.100 -0.011 0.000 1.302 172 Y CB 0.861 39.292 38.460 -0.048 0.000 1.314 172 Y HN 0.218 nan 8.280 nan 0.000 0.509 173 I N 0.910 121.553 120.570 0.122 0.000 2.465 173 I HA 0.287 4.456 4.170 -0.001 0.000 0.291 173 I C -0.660 175.511 176.117 0.090 0.000 1.014 173 I CA -0.512 60.800 61.300 0.019 0.000 1.093 173 I CB 1.851 39.749 38.000 -0.171 0.000 1.267 173 I HN 0.426 nan 8.210 nan 0.000 0.431 174 S N 6.835 122.603 115.700 0.114 0.000 2.472 174 S HA 0.755 5.224 4.470 -0.001 0.000 0.303 174 S C -0.816 173.833 174.600 0.080 0.000 1.099 174 S CA -0.537 57.728 58.200 0.108 0.000 1.077 174 S CB 0.810 64.098 63.200 0.146 0.000 1.031 174 S HN 0.417 nan 8.310 nan 0.000 0.487 175 L N 3.481 124.735 121.223 0.053 0.000 2.354 175 L HA 0.769 5.108 4.340 -0.001 0.000 0.269 175 L C 0.840 177.711 176.870 0.002 0.000 1.005 175 L CA -0.786 54.066 54.840 0.020 0.000 0.819 175 L CB 2.019 44.087 42.059 0.015 0.000 1.311 175 L HN 0.823 nan 8.230 nan 0.000 0.423 176 G N -0.104 108.674 108.800 -0.036 0.000 3.264 176 G HA2 0.419 4.379 3.960 -0.001 0.000 0.168 176 G HA3 0.419 4.379 3.960 -0.001 0.000 0.168 176 G C 0.785 175.620 174.900 -0.109 0.000 1.145 176 G CA 0.216 45.297 45.100 -0.033 0.000 0.855 176 G HN 0.687 nan 8.290 nan 0.000 0.629 177 G N 0.793 109.516 108.800 -0.128 0.000 2.469 177 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.219 177 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.219 177 G C -0.091 174.345 174.900 -0.773 0.000 1.150 177 G CA 1.713 46.657 45.100 -0.259 0.000 0.763 177 G HN 0.457 nan 8.290 nan 0.000 0.561 178 P HA -0.108 nan 4.420 nan 0.000 0.218 178 P C 1.900 178.837 177.300 -0.604 0.000 1.146 178 P CA 0.596 62.935 63.100 -1.269 0.000 0.820 178 P CB -0.071 31.320 31.700 -0.516 0.000 0.778 179 V N -0.293 119.424 119.914 -0.329 0.000 2.913 179 V HA -0.169 3.950 4.120 -0.001 0.000 0.260 179 V C 1.997 178.061 176.094 -0.049 0.000 1.098 179 V CA 2.563 64.789 62.300 -0.123 0.000 1.121 179 V CB -1.278 30.509 31.823 -0.061 0.000 0.714 179 V HN 0.314 nan 8.190 nan 0.000 0.487 180 T N -3.361 111.153 114.554 -0.067 0.000 3.044 180 T HA 0.176 4.526 4.350 -0.001 0.000 0.250 180 T C 0.517 175.444 174.700 0.378 0.000 1.081 180 T CA -0.327 61.856 62.100 0.138 0.000 1.040 180 T CB -0.339 68.648 68.868 0.199 0.000 0.962 180 T HN 0.148 nan 8.240 nan 0.000 0.506 181 F N 2.885 122.929 119.950 0.156 0.000 2.563 181 F HA 0.414 4.940 4.527 -0.001 0.000 0.363 181 F C 1.552 177.429 175.800 0.127 0.000 1.123 181 F CA -1.447 56.660 58.000 0.180 0.000 1.307 181 F CB 0.735 39.788 39.000 0.088 0.000 1.115 181 F HN 0.071 nan 8.300 nan 0.000 0.592 182 K N 1.535 122.118 120.400 0.306 0.000 2.067 182 K HA -0.020 4.299 4.320 -0.001 0.000 0.203 182 K C 1.165 177.829 176.600 0.107 0.000 1.048 182 K CA 1.216 57.588 56.287 0.140 0.000 0.954 182 K CB -0.082 32.451 32.500 0.054 0.000 0.737 182 K HN 0.549 nan 8.250 nan 0.000 0.444 183 N N 0.504 119.264 118.700 0.100 0.000 2.467 183 N HA 0.023 4.762 4.740 -0.001 0.000 0.184 183 N C -0.306 175.248 175.510 0.074 0.000 1.106 183 N CA -0.254 52.835 53.050 0.063 0.000 0.892 183 N CB 0.398 38.905 38.487 0.034 0.000 0.969 183 N HN 0.079 nan 8.380 nan 0.000 0.454 184 A N 0.960 123.855 122.820 0.125 0.000 2.444 184 A HA 0.226 4.546 4.320 -0.001 0.000 0.332 184 A C 0.662 178.299 177.584 0.089 0.000 1.430 184 A CA -0.587 51.519 52.037 0.115 0.000 0.975 184 A CB 0.365 19.480 19.000 0.192 0.000 1.147 184 A HN 0.144 nan 8.150 nan 0.000 0.524 185 K N 1.396 121.828 120.400 0.052 0.000 2.228 185 K HA -0.121 4.199 4.320 -0.001 0.000 0.202 185 K C 1.885 178.501 176.600 0.027 0.000 1.051 185 K CA 1.205 57.516 56.287 0.040 0.000 0.960 185 K CB 0.109 32.626 32.500 0.027 0.000 0.743 185 K HN 0.810 nan 8.250 nan 0.000 0.458 186 Q N 1.244 121.052 119.800 0.013 0.000 2.077 186 Q HA -0.140 4.199 4.340 -0.001 0.000 0.206 186 Q C -0.912 175.094 176.000 0.009 0.000 0.989 186 Q CA 1.834 57.635 55.803 -0.002 0.000 0.853 186 Q CB -0.629 28.088 28.738 -0.036 0.000 0.907 186 Q HN 0.113 nan 8.270 nan 0.000 0.418 187 P HA -0.169 nan 4.420 nan 0.000 0.216 187 P C 0.457 177.773 177.300 0.026 0.000 1.150 187 P CA 1.554 64.655 63.100 0.001 0.000 0.837 187 P CB 0.016 31.685 31.700 -0.051 0.000 0.786 188 K N -0.292 120.125 120.400 0.028 0.000 2.062 188 K HA -0.113 4.206 4.320 -0.001 0.000 0.205 188 K C 2.032 178.660 176.600 0.048 0.000 1.051 188 K CA 1.207 57.516 56.287 0.037 0.000 0.941 188 K CB -0.280 32.244 32.500 0.040 0.000 0.719 188 K HN 0.242 nan 8.250 nan 0.000 0.440 189 E N 0.509 120.737 120.200 0.047 0.000 2.153 189 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 189 E C 1.953 178.604 176.600 0.085 0.000 0.988 189 E CA 1.038 57.471 56.400 0.055 0.000 0.811 189 E CB 0.047 29.765 29.700 0.031 0.000 0.746 189 E HN 0.042 nan 8.360 nan 0.000 0.466 190 V N 1.253 121.221 119.914 0.090 0.000 2.379 190 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 190 V C 2.330 178.492 176.094 0.114 0.000 1.044 190 V CA 1.637 64.015 62.300 0.130 0.000 1.036 190 V CB -0.634 31.305 31.823 0.193 0.000 0.664 190 V HN 0.297 nan 8.190 nan 0.000 0.453 191 A N -0.068 122.801 122.820 0.081 0.000 1.908 191 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 191 A C 2.318 179.933 177.584 0.053 0.000 1.181 191 A CA 2.024 54.094 52.037 0.056 0.000 0.627 191 A CB -0.383 18.641 19.000 0.040 0.000 0.818 191 A HN 0.542 nan 8.150 nan 0.000 0.445 192 K N -1.933 118.507 120.400 0.065 0.000 2.116 192 K HA -0.084 4.235 4.320 -0.001 0.000 0.203 192 K C 2.089 178.726 176.600 0.063 0.000 1.052 192 K CA 1.320 57.640 56.287 0.055 0.000 0.952 192 K CB -0.255 32.279 32.500 0.056 0.000 0.729 192 K HN 0.720 nan 8.250 nan 0.000 0.446 193 H N 0.883 119.956 119.070 0.005 0.000 2.299 193 H HA -0.003 4.553 4.556 -0.001 0.000 0.302 193 H C 0.113 175.431 175.328 -0.016 0.000 1.078 193 H CA 0.808 56.855 56.048 -0.002 0.000 1.323 193 H CB 0.046 29.811 29.762 0.005 0.000 1.381 193 H HN -0.202 nan 8.280 nan 0.000 0.498 194 V N 1.333 121.288 119.914 0.069 0.000 2.763 194 V HA -0.035 4.084 4.120 -0.001 0.000 0.306 194 V C 1.016 177.072 176.094 -0.064 0.000 1.059 194 V CA 0.572 62.864 62.300 -0.015 0.000 1.138 194 V CB 1.170 32.994 31.823 0.002 0.000 0.940 194 V HN 0.494 nan 8.190 nan 0.000 0.489 198 R N -0.023 120.458 120.500 -0.031 0.000 2.446 198 R HA 0.370 4.709 4.340 -0.001 0.000 0.254 198 R C 0.118 176.493 176.300 0.126 0.000 0.918 198 R CA 0.035 56.071 56.100 -0.107 0.000 1.069 198 R CB 0.874 31.056 30.300 -0.197 0.000 1.194 198 R HN 0.103 nan 8.270 nan 0.000 0.534 199 L N 1.485 122.778 121.223 0.117 0.000 2.379 199 L HA 0.501 4.840 4.340 -0.001 0.000 0.269 199 L C -0.127 176.812 176.870 0.115 0.000 1.084 199 L CA -0.465 54.437 54.840 0.103 0.000 0.802 199 L CB 1.010 43.094 42.059 0.043 0.000 1.175 199 L HN -0.195 nan 8.230 nan 0.000 0.448 200 L N 1.975 123.250 121.223 0.086 0.000 2.415 200 L HA 0.656 4.996 4.340 -0.001 0.000 0.256 200 L C -0.833 176.057 176.870 0.034 0.000 1.010 200 L CA -0.972 53.898 54.840 0.050 0.000 0.826 200 L CB 2.516 44.614 42.059 0.066 0.000 1.405 200 L HN 0.340 nan 8.230 nan 0.000 0.410 201 V N -1.139 118.775 119.914 0.000 0.000 2.715 201 V HA 0.910 5.029 4.120 -0.001 0.000 0.310 201 V C -0.805 175.288 176.094 -0.001 0.000 1.054 201 V CA -0.339 61.960 62.300 -0.002 0.000 0.928 201 V CB 1.724 33.531 31.823 -0.027 0.000 1.007 201 V HN 0.956 nan 8.190 nan 0.000 0.437 202 E N 1.611 121.829 120.200 0.030 0.000 2.456 202 E HA 0.650 4.999 4.350 -0.001 0.000 0.278 202 E C -0.163 176.480 176.600 0.071 0.000 1.034 202 E CA -0.223 56.212 56.400 0.058 0.000 0.846 202 E CB 1.717 31.506 29.700 0.147 0.000 1.460 202 E HN 0.701 nan 8.360 nan 0.000 0.463 203 T N -3.313 111.305 114.554 0.106 0.000 2.989 203 T HA 0.147 4.496 4.350 -0.001 0.000 0.250 203 T C 0.552 175.380 174.700 0.213 0.000 0.981 203 T CA 0.629 62.803 62.100 0.123 0.000 0.980 203 T CB -0.210 68.716 68.868 0.097 0.000 1.133 203 T HN 0.672 nan 8.240 nan 0.000 0.489 204 D N 1.763 122.335 120.400 0.287 0.000 2.837 204 D HA -0.133 4.506 4.640 -0.001 0.000 0.230 204 D C 0.260 176.847 176.300 0.477 0.000 1.152 204 D CA 0.643 54.923 54.000 0.467 0.000 0.736 204 D CB -1.487 39.616 40.800 0.505 0.000 1.084 204 D HN 0.971 nan 8.370 nan 0.000 0.429 205 A N -0.012 123.010 122.820 0.336 0.000 2.466 205 A HA 0.409 4.728 4.320 -0.001 0.000 0.238 205 A C -1.049 176.809 177.584 0.457 0.000 1.074 205 A CA -0.253 51.989 52.037 0.341 0.000 0.774 205 A CB 0.395 19.561 19.000 0.277 0.000 1.015 205 A HN 0.193 nan 8.150 nan 0.000 0.498 206 P HA 0.012 nan 4.420 nan 0.000 0.242 206 P C -0.487 176.783 177.300 -0.050 0.000 1.197 206 P CA 0.736 63.832 63.100 -0.007 0.000 0.765 206 P CB -0.114 31.350 31.700 -0.393 0.000 0.936 207 Y N -0.382 120.021 120.300 0.171 0.000 2.299 207 Y HA 0.234 4.783 4.550 -0.001 0.000 0.335 207 Y C 1.617 177.612 175.900 0.157 0.000 1.287 207 Y CA -0.800 57.392 58.100 0.153 0.000 1.424 207 Y CB -0.153 38.412 38.460 0.175 0.000 1.326 207 Y HN -0.326 nan 8.280 nan 0.000 0.567 208 L N 0.856 122.281 121.223 0.338 0.000 3.795 208 L HA -0.293 4.046 4.340 -0.001 0.000 0.489 208 L C -0.122 176.900 176.870 0.253 0.000 1.259 208 L CA -0.110 54.905 54.840 0.292 0.000 0.765 208 L CB -1.857 40.343 42.059 0.234 0.000 1.519 208 L HN 0.571 nan 8.230 nan 0.000 0.842 209 S N 1.129 116.963 115.700 0.224 0.000 2.558 209 S HA 0.240 4.710 4.470 -0.001 0.000 0.288 209 S C -1.330 173.435 174.600 0.276 0.000 1.318 209 S CA -0.620 57.703 58.200 0.206 0.000 1.056 209 S CB 0.699 64.010 63.200 0.185 0.000 0.853 209 S HN 0.359 nan 8.310 nan 0.000 0.505 210 P HA 0.247 nan 4.420 nan 0.000 0.278 210 P C -0.706 176.770 177.300 0.294 0.000 1.258 210 P CA -0.539 62.718 63.100 0.262 0.000 0.811 210 P CB 0.480 32.277 31.700 0.161 0.000 1.063 211 H N 1.629 120.880 119.070 0.301 0.000 2.948 211 H HA 0.040 4.596 4.556 -0.000 0.000 0.351 211 H C -1.155 174.252 175.328 0.132 0.000 1.079 211 H CA -0.377 55.776 56.048 0.175 0.000 1.407 211 H CB 0.167 30.014 29.762 0.142 0.000 1.373 211 H HN 0.326 nan 8.280 nan 0.000 0.605 212 P HA 0.034 nan 4.420 nan 0.000 0.243 212 P C -0.808 176.320 177.300 -0.286 0.000 1.672 212 P CA 0.354 63.446 63.100 -0.015 0.000 1.000 212 P CB 0.011 31.613 31.700 -0.163 0.000 1.562 213 Y N -0.454 119.890 120.300 0.075 0.000 2.681 213 Y HA 0.302 4.851 4.550 -0.000 0.000 0.267 213 Y C 1.242 177.142 175.900 -0.001 0.000 1.166 213 Y CA -0.641 57.483 58.100 0.040 0.000 1.209 213 Y CB 0.261 38.754 38.460 0.055 0.000 1.161 213 Y HN -0.184 nan 8.280 nan 0.000 0.534 214 R N 0.352 120.852 120.500 -0.001 0.000 2.640 214 R HA 0.230 4.569 4.340 -0.001 0.000 0.270 214 R C 1.229 177.511 176.300 -0.030 0.000 1.024 214 R CA 1.179 57.232 56.100 -0.078 0.000 1.085 214 R CB 0.060 30.142 30.300 -0.365 0.000 0.963 214 R HN 0.617 nan 8.270 nan 0.000 0.426 215 G N 1.541 110.336 108.800 -0.007 0.000 2.176 215 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.253 215 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.253 215 G C -0.096 174.822 174.900 0.030 0.000 0.979 215 G CA 0.147 45.248 45.100 0.002 0.000 0.641 215 G HN 0.511 nan 8.290 nan 0.000 0.530 216 K N -0.197 120.241 120.400 0.064 0.000 2.350 216 K HA 0.566 4.886 4.320 -0.001 0.000 0.241 216 K C 0.459 177.087 176.600 0.047 0.000 0.994 216 K CA -1.019 55.308 56.287 0.067 0.000 0.839 216 K CB 1.600 34.176 32.500 0.127 0.000 1.244 216 K HN 0.370 nan 8.250 nan 0.000 0.443 217 R N 1.331 121.837 120.500 0.010 0.000 2.401 217 R HA 0.071 4.410 4.340 -0.001 0.000 0.299 217 R C 0.049 176.364 176.300 0.026 0.000 1.064 217 R CA -0.365 55.721 56.100 -0.023 0.000 1.000 217 R CB 0.221 30.469 30.300 -0.087 0.000 0.973 217 R HN 0.387 nan 8.270 nan 0.000 0.438 218 N N 1.828 120.561 118.700 0.055 0.000 2.297 218 N HA -0.002 4.737 4.740 -0.001 0.000 0.232 218 N C -0.885 174.710 175.510 0.142 0.000 1.311 218 N CA 0.176 53.284 53.050 0.097 0.000 0.897 218 N CB 0.721 39.295 38.487 0.146 0.000 1.137 218 N HN 0.794 nan 8.380 nan 0.000 0.449 219 E N 0.071 120.319 120.200 0.080 0.000 2.354 219 E HA 0.240 4.589 4.350 -0.001 0.000 0.283 219 E C -2.175 174.416 176.600 -0.015 0.000 0.938 219 E CA -1.414 55.008 56.400 0.038 0.000 0.777 219 E CB 1.725 31.407 29.700 -0.031 0.000 1.222 219 E HN 0.272 nan 8.360 nan 0.000 0.423 220 P HA -0.202 nan 4.420 nan 0.000 0.220 220 P C 0.935 178.200 177.300 -0.058 0.000 1.144 220 P CA 1.353 64.420 63.100 -0.056 0.000 0.800 220 P CB 0.135 31.778 31.700 -0.094 0.000 0.772 221 A N 0.559 123.335 122.820 -0.074 0.000 2.070 221 A HA -0.150 4.170 4.320 -0.001 0.000 0.220 221 A C 2.190 179.750 177.584 -0.041 0.000 1.159 221 A CA 0.984 52.981 52.037 -0.066 0.000 0.656 221 A CB -0.845 18.106 19.000 -0.082 0.000 0.800 221 A HN 0.049 nan 8.150 nan 0.000 0.453 222 R N -0.578 119.895 120.500 -0.045 0.000 2.316 222 R HA -0.016 4.324 4.340 -0.001 0.000 0.202 222 R C 1.709 178.031 176.300 0.037 0.000 1.029 222 R CA 0.891 56.986 56.100 -0.009 0.000 1.018 222 R CB -1.135 29.154 30.300 -0.018 0.000 0.888 222 R HN 0.423 nan 8.270 nan 0.000 0.471 223 V N 2.179 122.105 119.914 0.020 0.000 2.720 223 V HA -0.213 3.906 4.120 -0.001 0.000 0.256 223 V C 2.272 178.399 176.094 0.054 0.000 1.082 223 V CA 2.337 64.652 62.300 0.025 0.000 1.101 223 V CB -0.511 31.306 31.823 -0.010 0.000 0.693 223 V HN 0.479 nan 8.190 nan 0.000 0.479 224 T N -1.806 112.797 114.554 0.082 0.000 2.788 224 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 224 T C 1.825 176.649 174.700 0.207 0.000 1.044 224 T CA 1.833 64.040 62.100 0.178 0.000 1.139 224 T CB -0.511 68.451 68.868 0.157 0.000 0.867 224 T HN 0.476 nan 8.240 nan 0.000 0.454 225 L N 0.751 122.060 121.223 0.143 0.000 2.083 225 L HA -0.029 4.310 4.340 -0.001 0.000 0.209 225 L C 2.962 179.907 176.870 0.126 0.000 1.083 225 L CA 0.767 55.694 54.840 0.145 0.000 0.752 225 L CB -0.774 41.381 42.059 0.160 0.000 0.899 225 L HN 0.164 nan 8.230 nan 0.000 0.433 226 V N 0.263 120.232 119.914 0.093 0.000 2.343 226 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 226 V C 2.805 178.931 176.094 0.052 0.000 1.051 226 V CA 1.834 64.167 62.300 0.054 0.000 1.036 226 V CB -0.937 30.902 31.823 0.026 0.000 0.654 226 V HN 0.475 nan 8.190 nan 0.000 0.451 227 A N -0.360 122.494 122.820 0.057 0.000 1.877 227 A HA -0.251 4.069 4.320 -0.001 0.000 0.216 227 A C 2.177 179.810 177.584 0.083 0.000 1.186 227 A CA 1.922 53.955 52.037 -0.006 0.000 0.620 227 A CB -0.523 18.390 19.000 -0.145 0.000 0.822 227 A HN 0.608 nan 8.150 nan 0.000 0.443 228 E N -1.051 119.305 120.200 0.260 0.000 2.049 228 E HA -0.306 4.044 4.350 -0.001 0.000 0.198 228 E C 2.289 178.978 176.600 0.149 0.000 1.007 228 E CA 1.653 58.228 56.400 0.292 0.000 0.809 228 E CB -0.159 29.671 29.700 0.216 0.000 0.749 228 E HN 0.680 nan 8.360 nan 0.000 0.450 229 Q N 0.926 120.790 119.800 0.108 0.000 2.084 229 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 229 Q C 1.927 177.960 176.000 0.056 0.000 0.978 229 Q CA 1.414 57.262 55.803 0.075 0.000 0.844 229 Q CB -0.177 28.601 28.738 0.067 0.000 0.898 229 Q HN 0.331 nan 8.270 nan 0.000 0.426 230 I N 0.032 120.628 120.570 0.044 0.000 2.361 230 I HA -0.255 3.914 4.170 -0.001 0.000 0.251 230 I C 2.152 178.285 176.117 0.026 0.000 1.133 230 I CA 0.859 62.175 61.300 0.026 0.000 1.413 230 I CB -0.506 37.498 38.000 0.007 0.000 1.073 230 I HN 0.294 nan 8.210 nan 0.000 0.424 231 A N 0.431 123.275 122.820 0.039 0.000 1.873 231 A HA -0.257 4.063 4.320 -0.001 0.000 0.215 231 A C 2.329 179.942 177.584 0.048 0.000 1.186 231 A CA 1.868 53.931 52.037 0.044 0.000 0.616 231 A CB -0.580 18.473 19.000 0.089 0.000 0.823 231 A HN 0.477 nan 8.150 nan 0.000 0.442 232 E N -0.706 119.528 120.200 0.057 0.000 2.072 232 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 232 E C 1.821 178.442 176.600 0.034 0.000 0.985 232 E CA 1.026 57.453 56.400 0.045 0.000 0.801 232 E CB -0.164 29.564 29.700 0.047 0.000 0.750 232 E HN 0.369 nan 8.360 nan 0.000 0.452 233 L N 1.106 122.350 121.223 0.034 0.000 2.127 233 L HA -0.159 4.180 4.340 -0.001 0.000 0.211 233 L C 1.646 178.530 176.870 0.024 0.000 1.089 233 L CA 1.757 56.615 54.840 0.030 0.000 0.757 233 L CB -0.063 42.015 42.059 0.032 0.000 0.899 233 L HN 0.020 nan 8.230 nan 0.000 0.434 234 K N -1.093 119.319 120.400 0.020 0.000 2.440 234 K HA 0.325 4.644 4.320 -0.001 0.000 0.206 234 K C 0.896 177.502 176.600 0.011 0.000 1.025 234 K CA 0.489 56.784 56.287 0.012 0.000 1.135 234 K CB 0.255 32.758 32.500 0.006 0.000 0.856 234 K HN 0.229 nan 8.250 nan 0.000 0.502 235 G N 2.251 111.061 108.800 0.017 0.000 2.341 235 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.292 235 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.292 235 G C -0.053 174.857 174.900 0.016 0.000 1.021 235 G CA 0.483 45.593 45.100 0.017 0.000 0.905 235 G HN 0.216 nan 8.290 nan 0.000 0.508 236 L N -0.294 120.940 121.223 0.019 0.000 2.304 236 L HA 0.728 5.067 4.340 -0.001 0.000 0.268 236 L C 1.165 178.055 176.870 0.033 0.000 1.010 236 L CA -0.602 54.248 54.840 0.017 0.000 0.813 236 L CB 1.777 43.838 42.059 0.004 0.000 1.315 236 L HN 0.342 nan 8.230 nan 0.000 0.445 237 S N -1.111 114.610 115.700 0.034 0.000 2.617 237 S HA 0.111 4.580 4.470 -0.001 0.000 0.269 237 S C 0.715 175.366 174.600 0.084 0.000 1.292 237 S CA -0.321 57.918 58.200 0.065 0.000 1.010 237 S CB 0.737 63.971 63.200 0.057 0.000 0.944 237 S HN 0.593 nan 8.310 nan 0.000 0.536 238 Y N 2.111 122.413 120.300 0.003 0.000 2.114 238 Y HA -0.159 4.390 4.550 -0.001 0.000 0.284 238 Y C 2.517 178.417 175.900 -0.000 0.000 1.143 238 Y CA 2.377 60.478 58.100 0.002 0.000 1.135 238 Y CB -0.357 38.105 38.460 0.003 0.000 0.980 238 Y HN 0.842 nan 8.280 nan 0.000 0.499 239 E N 0.403 120.684 120.200 0.136 0.000 2.118 239 E HA -0.293 4.056 4.350 -0.001 0.000 0.195 239 E C 1.867 178.438 176.600 -0.049 0.000 0.992 239 E CA 1.619 58.041 56.400 0.037 0.000 0.804 239 E CB -0.685 29.065 29.700 0.085 0.000 0.741 239 E HN 0.650 nan 8.360 nan 0.000 0.458 240 E N 1.609 121.792 120.200 -0.029 0.000 2.051 240 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 240 E C 2.186 178.741 176.600 -0.075 0.000 0.991 240 E CA 1.362 57.740 56.400 -0.037 0.000 0.799 240 E CB -0.209 29.482 29.700 -0.015 0.000 0.748 240 E HN 0.099 nan 8.360 nan 0.000 0.449 241 V N 0.160 120.005 119.914 -0.116 0.000 2.255 241 V HA -0.374 3.745 4.120 -0.001 0.000 0.247 241 V C 2.593 178.577 176.094 -0.184 0.000 1.051 241 V CA 1.857 64.070 62.300 -0.145 0.000 1.018 241 V CB -0.668 31.048 31.823 -0.179 0.000 0.641 241 V HN 0.530 nan 8.190 nan 0.000 0.445 242 C N -0.290 118.836 119.300 -0.290 0.000 2.393 242 C HA -0.226 4.233 4.460 -0.001 0.000 0.276 242 C C 2.798 177.710 174.990 -0.130 0.000 1.215 242 C CA 1.650 60.520 59.018 -0.247 0.000 1.743 242 C CB -0.993 26.579 27.740 -0.280 0.000 2.044 242 C HN 0.724 nan 8.230 nan 0.000 0.464 243 E N 0.011 120.153 120.200 -0.097 0.000 2.077 243 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 243 E C 2.296 178.870 176.600 -0.042 0.000 0.989 243 E CA 1.194 57.562 56.400 -0.054 0.000 0.800 243 E CB -0.118 29.561 29.700 -0.035 0.000 0.746 243 E HN 0.583 nan 8.360 nan 0.000 0.452 244 Q N -0.129 119.645 119.800 -0.044 0.000 2.020 244 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 244 Q C 2.560 178.551 176.000 -0.015 0.000 0.982 244 Q CA 2.235 58.026 55.803 -0.021 0.000 0.838 244 Q CB -0.817 27.909 28.738 -0.020 0.000 0.899 244 Q HN 0.525 nan 8.270 nan 0.000 0.423 245 T N -1.726 112.807 114.554 -0.035 0.000 2.833 245 T HA -0.113 4.236 4.350 -0.001 0.000 0.269 245 T C 1.977 176.653 174.700 -0.039 0.000 1.054 245 T CA 1.805 63.887 62.100 -0.030 0.000 1.135 245 T CB -0.498 68.338 68.868 -0.054 0.000 0.869 245 T HN 0.108 nan 8.240 nan 0.000 0.466 246 T N 1.477 116.001 114.554 -0.049 0.000 2.812 246 T HA 0.016 4.365 4.350 -0.001 0.000 0.264 246 T C 1.877 176.566 174.700 -0.020 0.000 1.042 246 T CA 1.405 63.479 62.100 -0.042 0.000 1.140 246 T CB -0.276 68.564 68.868 -0.046 0.000 0.870 246 T HN 0.562 nan 8.240 nan 0.000 0.445 247 K N 1.230 121.621 120.400 -0.014 0.000 2.063 247 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 247 K C 1.964 178.562 176.600 -0.003 0.000 1.048 247 K CA 1.727 58.013 56.287 -0.002 0.000 0.928 247 K CB -0.249 32.254 32.500 0.006 0.000 0.713 247 K HN 0.420 nan 8.250 nan 0.000 0.442 248 N N 0.167 118.867 118.700 0.000 0.000 2.058 248 N HA -0.173 4.566 4.740 -0.001 0.000 0.191 248 N C 1.961 177.342 175.510 -0.215 0.000 1.037 248 N CA 1.059 54.087 53.050 -0.036 0.000 0.848 248 N CB -0.240 38.283 38.487 0.059 0.000 1.021 248 N HN 0.273 nan 8.380 nan 0.000 0.422 249 A N 1.710 124.469 122.820 -0.101 0.000 1.908 249 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 249 A C 1.967 179.617 177.584 0.111 0.000 1.181 249 A CA 1.506 53.576 52.037 0.054 0.000 0.627 249 A CB -0.517 18.573 19.000 0.150 0.000 0.818 249 A HN 0.320 nan 8.150 nan 0.000 0.445 250 E N -0.719 119.509 120.200 0.046 0.000 2.150 250 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 250 E C 2.051 178.642 176.600 -0.016 0.000 0.985 250 E CA 1.290 57.710 56.400 0.035 0.000 0.814 250 E CB -0.104 29.605 29.700 0.015 0.000 0.752 250 E HN 0.697 nan 8.360 nan 0.000 0.466 251 K N 0.781 121.146 120.400 -0.058 0.000 2.103 251 K HA -0.122 4.197 4.320 -0.001 0.000 0.204 251 K C 2.132 178.642 176.600 -0.150 0.000 1.052 251 K CA 0.479 56.727 56.287 -0.064 0.000 0.945 251 K CB 0.063 32.558 32.500 -0.009 0.000 0.722 251 K HN 0.017 nan 8.250 nan 0.000 0.443 252 L N 0.021 121.042 121.223 -0.337 0.000 2.072 252 L HA 0.013 4.353 4.340 -0.001 0.000 0.205 252 L C 1.468 177.972 176.870 -0.610 0.000 1.079 252 L CA 1.700 56.185 54.840 -0.591 0.000 0.752 252 L CB -0.195 41.211 42.059 -1.089 0.000 0.906 252 L HN 0.127 nan 8.230 nan 0.000 0.436 253 F N -0.198 119.650 119.950 -0.169 0.000 2.559 253 F HA 0.350 4.877 4.527 -0.001 0.000 0.286 253 F C 1.458 177.165 175.800 -0.155 0.000 1.108 253 F CA 0.586 58.475 58.000 -0.186 0.000 1.436 253 F CB -1.028 37.800 39.000 -0.286 0.000 1.130 253 F HN 0.248 nan 8.300 nan 0.000 0.584 254 N N 0.000 118.726 118.700 0.044 0.000 1.763 254 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 254 N CA 0.000 53.053 53.050 0.005 0.000 0.885 254 N CB 0.000 38.490 38.487 0.006 0.000 1.341 254 N HN 0.000 nan 8.380 nan 0.000 0.667