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 1gvn_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANIVNFTDKQ FENRLNDNLE ELIQGKKAVE SPTAFLLGGQ PGSGKTSLRS DATA SEQUENCE AIFEETQGNV IVIDNDTFKQ QHPNFDELVK LYEKDVVKHV TPYSNRMTEA DATA SEQUENCE IISRLSDQGY NLVIEGTGRT TDVPIQTATM LQAKGYETKM YVMAVPKINS DATA SEQUENCE YLGTIERYET MYADDPMTAR ATPKQAHDIV VKNLPTNLET LHKTGLFSDI DATA SEQUENCE RLYNREGVKL YSSLETPSIS PKETLEKELN RKVSGKEIQP TLERIEQKMV DATA SEQUENCE LNKHQETPEF KAIQQKLESL QPP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.608 177.584 0.040 0.000 1.274 2 A CA 0.000 52.054 52.037 0.028 0.000 0.836 2 A CB 0.000 19.017 19.000 0.029 0.000 0.831 3 N N 0.066 118.795 118.700 0.049 0.000 2.371 3 N HA -0.145 4.597 4.740 0.003 0.000 0.286 3 N C 0.378 175.948 175.510 0.100 0.000 1.438 3 N CA 0.897 53.992 53.050 0.074 0.000 0.640 3 N CB -1.546 36.983 38.487 0.071 0.000 0.914 3 N HN 1.223 nan 8.380 nan 0.000 0.495 4 I N -0.551 120.081 120.570 0.103 0.000 2.916 4 I HA -0.103 4.069 4.170 0.003 0.000 0.267 4 I C 1.374 177.618 176.117 0.211 0.000 1.263 4 I CA 0.523 61.901 61.300 0.131 0.000 1.471 4 I CB -0.228 37.814 38.000 0.069 0.000 1.089 4 I HN 0.280 nan 8.210 nan 0.000 0.468 5 V N 1.642 121.683 119.914 0.212 0.000 2.759 5 V HA -0.126 3.996 4.120 0.003 0.000 0.256 5 V C 0.972 177.322 176.094 0.427 0.000 1.080 5 V CA 1.325 63.790 62.300 0.276 0.000 1.101 5 V CB -1.471 30.491 31.823 0.233 0.000 0.698 5 V HN 0.537 nan 8.190 nan 0.000 0.477 6 N N -0.020 118.831 118.700 0.253 0.000 2.434 6 N HA 0.603 5.345 4.740 0.003 0.000 0.266 6 N C -0.827 174.787 175.510 0.174 0.000 1.223 6 N CA -0.425 52.667 53.050 0.070 0.000 0.972 6 N CB 0.893 39.348 38.487 -0.053 0.000 1.207 6 N HN 0.314 nan 8.380 nan 0.000 0.525 7 F N -2.926 117.074 119.950 0.084 0.000 2.654 7 F HA 0.498 5.026 4.527 0.001 0.000 0.308 7 F C -0.142 175.691 175.800 0.055 0.000 1.108 7 F CA -1.356 56.668 58.000 0.039 0.000 0.957 7 F CB 0.337 39.298 39.000 -0.064 0.000 1.309 7 F HN 0.335 nan 8.300 nan 0.000 0.446 8 T N -2.062 112.634 114.554 0.237 0.000 2.828 8 T HA 0.185 4.538 4.350 0.003 0.000 0.290 8 T C 0.388 175.249 174.700 0.268 0.000 1.019 8 T CA -0.296 61.897 62.100 0.155 0.000 1.031 8 T CB 0.909 69.851 68.868 0.123 0.000 1.001 8 T HN 0.631 nan 8.240 nan 0.000 0.531 9 D N 0.163 120.663 120.400 0.167 0.000 2.219 9 D HA -0.051 4.591 4.640 0.003 0.000 0.205 9 D C 1.815 178.264 176.300 0.248 0.000 0.970 9 D CA 0.934 55.060 54.000 0.210 0.000 0.851 9 D CB -0.043 40.817 40.800 0.101 0.000 0.943 9 D HN 0.583 nan 8.370 nan 0.000 0.488 10 K N 1.235 121.741 120.400 0.176 0.000 2.025 10 K HA -0.094 4.228 4.320 0.003 0.000 0.207 10 K C 2.018 178.708 176.600 0.151 0.000 1.049 10 K CA 1.158 57.527 56.287 0.137 0.000 0.933 10 K CB -0.152 32.405 32.500 0.095 0.000 0.714 10 K HN 0.061 nan 8.250 nan 0.000 0.438 11 Q N -0.993 118.917 119.800 0.183 0.000 2.096 11 Q HA -0.164 4.178 4.340 0.003 0.000 0.204 11 Q C 1.994 178.095 176.000 0.167 0.000 0.982 11 Q CA 1.794 57.689 55.803 0.152 0.000 0.850 11 Q CB -0.282 28.558 28.738 0.169 0.000 0.901 11 Q HN 0.338 nan 8.270 nan 0.000 0.422 12 F N 1.642 121.674 119.950 0.136 0.000 2.102 12 F HA -0.208 4.319 4.527 0.000 0.000 0.298 12 F C 2.283 178.105 175.800 0.035 0.000 1.105 12 F CA 1.793 59.850 58.000 0.095 0.000 1.239 12 F CB -0.065 39.050 39.000 0.192 0.000 0.991 12 F HN 0.064 nan 8.300 nan 0.000 0.474 13 E N 0.025 120.328 120.200 0.172 0.000 2.058 13 E HA -0.259 4.093 4.350 0.003 0.000 0.194 13 E C 1.910 178.480 176.600 -0.051 0.000 0.997 13 E CA 1.569 57.997 56.400 0.047 0.000 0.801 13 E CB -0.223 29.543 29.700 0.109 0.000 0.746 13 E HN 0.392 nan 8.360 nan 0.000 0.450 14 N N 0.509 119.199 118.700 -0.017 0.000 2.166 14 N HA -0.124 4.618 4.740 0.003 0.000 0.186 14 N C 1.829 177.294 175.510 -0.075 0.000 1.019 14 N CA 1.011 54.042 53.050 -0.030 0.000 0.856 14 N CB -0.246 38.241 38.487 -0.001 0.000 0.993 14 N HN 0.198 nan 8.380 nan 0.000 0.426 15 R N 0.238 120.668 120.500 -0.116 0.000 2.073 15 R HA 0.004 4.346 4.340 0.003 0.000 0.229 15 R C 2.094 178.249 176.300 -0.243 0.000 1.120 15 R CA 0.492 56.507 56.100 -0.142 0.000 0.967 15 R CB -0.451 29.789 30.300 -0.099 0.000 0.862 15 R HN 0.103 nan 8.270 nan 0.000 0.436 16 L N 1.679 122.656 121.223 -0.410 0.000 2.012 16 L HA -0.195 4.147 4.340 0.003 0.000 0.210 16 L C 1.397 178.135 176.870 -0.220 0.000 1.073 16 L CA 1.870 56.451 54.840 -0.431 0.000 0.748 16 L CB -0.643 41.121 42.059 -0.492 0.000 0.891 16 L HN 0.105 nan 8.230 nan 0.000 0.431 17 N N -0.006 118.606 118.700 -0.146 0.000 2.104 17 N HA -0.226 4.516 4.740 0.003 0.000 0.190 17 N C 1.664 177.135 175.510 -0.066 0.000 1.024 17 N CA 1.751 54.752 53.050 -0.080 0.000 0.853 17 N CB -0.496 37.963 38.487 -0.047 0.000 1.008 17 N HN 0.572 nan 8.380 nan 0.000 0.424 18 D N 0.381 120.742 120.400 -0.065 0.000 2.144 18 D HA -0.050 4.592 4.640 0.003 0.000 0.200 18 D C 1.502 177.781 176.300 -0.035 0.000 0.978 18 D CA 0.818 54.795 54.000 -0.039 0.000 0.833 18 D CB 0.028 40.811 40.800 -0.027 0.000 0.961 18 D HN 0.106 nan 8.370 nan 0.000 0.470 19 N N 0.049 118.715 118.700 -0.057 0.000 2.069 19 N HA -0.129 4.613 4.740 0.003 0.000 0.191 19 N C 2.002 177.487 175.510 -0.042 0.000 1.031 19 N CA 0.722 53.756 53.050 -0.027 0.000 0.852 19 N CB -0.376 38.041 38.487 -0.118 0.000 1.018 19 N HN 0.319 nan 8.380 nan 0.000 0.423 20 L N 1.410 122.586 121.223 -0.078 0.000 2.046 20 L HA -0.148 4.194 4.340 0.003 0.000 0.208 20 L C 2.156 178.989 176.870 -0.061 0.000 1.077 20 L CA 1.218 56.014 54.840 -0.073 0.000 0.747 20 L CB -0.465 41.558 42.059 -0.060 0.000 0.896 20 L HN 0.217 nan 8.230 nan 0.000 0.432 21 E N -0.272 119.904 120.200 -0.041 0.000 2.085 21 E HA -0.219 4.133 4.350 0.003 0.000 0.194 21 E C 2.145 178.727 176.600 -0.029 0.000 0.994 21 E CA 1.007 57.391 56.400 -0.028 0.000 0.801 21 E CB -0.030 29.660 29.700 -0.017 0.000 0.743 21 E HN 0.412 nan 8.360 nan 0.000 0.453 22 E N 0.772 120.958 120.200 -0.023 0.000 2.047 22 E HA -0.127 4.225 4.350 0.003 0.000 0.191 22 E C 2.309 178.893 176.600 -0.027 0.000 0.987 22 E CA 0.757 57.148 56.400 -0.015 0.000 0.799 22 E CB -0.188 29.514 29.700 0.003 0.000 0.752 22 E HN 0.300 nan 8.360 nan 0.000 0.449 23 L N 0.967 122.167 121.223 -0.040 0.000 2.093 23 L HA -0.092 4.250 4.340 0.003 0.000 0.208 23 L C 2.561 179.342 176.870 -0.147 0.000 1.085 23 L CA 0.878 55.677 54.840 -0.068 0.000 0.755 23 L CB -0.518 41.507 42.059 -0.057 0.000 0.904 23 L HN 0.170 nan 8.230 nan 0.000 0.435 24 I N -2.753 117.696 120.570 -0.201 0.000 3.251 24 I HA -0.046 4.126 4.170 0.003 0.000 0.277 24 I C 1.182 177.234 176.117 -0.108 0.000 1.268 24 I CA -0.101 61.023 61.300 -0.294 0.000 1.449 24 I CB -0.315 37.498 38.000 -0.312 0.000 1.083 24 I HN 0.093 nan 8.210 nan 0.000 0.464 25 Q N 3.003 122.769 119.800 -0.057 0.000 2.264 25 Q HA 0.212 4.554 4.340 0.003 0.000 0.296 25 Q C 1.188 177.191 176.000 0.005 0.000 1.103 25 Q CA 1.315 57.111 55.803 -0.013 0.000 0.967 25 Q CB -0.021 28.713 28.738 -0.008 0.000 1.090 25 Q HN 0.652 nan 8.270 nan 0.000 0.379 26 G N 3.003 111.817 108.800 0.023 0.000 2.179 26 G HA2 -0.229 3.733 3.960 0.003 0.000 0.260 26 G HA3 -0.229 3.733 3.960 0.003 0.000 0.260 26 G C -0.222 174.704 174.900 0.043 0.000 0.977 26 G CA 0.419 45.540 45.100 0.036 0.000 0.641 26 G HN 0.539 nan 8.290 nan 0.000 0.533 27 K N 0.092 120.521 120.400 0.048 0.000 2.258 27 K HA 0.793 5.115 4.320 0.003 0.000 0.236 27 K C 0.089 176.810 176.600 0.202 0.000 1.008 27 K CA -0.538 55.803 56.287 0.089 0.000 0.869 27 K CB 1.561 34.086 32.500 0.042 0.000 1.171 27 K HN 0.315 nan 8.250 nan 0.000 0.447 28 K N 0.309 120.860 120.400 0.252 0.000 2.501 28 K HA 0.510 4.832 4.320 0.003 0.000 0.252 28 K C -0.983 175.668 176.600 0.086 0.000 0.934 28 K CA -0.821 55.590 56.287 0.206 0.000 0.797 28 K CB 2.459 35.003 32.500 0.072 0.000 1.270 28 K HN 0.710 nan 8.250 nan 0.000 0.431 29 A N 1.767 124.416 122.820 -0.287 0.000 2.407 29 A HA 0.490 4.812 4.320 0.003 0.000 0.248 29 A C 0.163 177.610 177.584 -0.228 0.000 1.082 29 A CA -0.356 51.364 52.037 -0.527 0.000 0.785 29 A CB 0.214 18.731 19.000 -0.806 0.000 1.020 29 A HN 0.539 nan 8.150 nan 0.000 0.489 30 V N -0.115 119.683 119.914 -0.193 0.000 3.126 30 V HA 0.562 4.684 4.120 0.003 0.000 0.314 30 V C 0.934 176.935 176.094 -0.154 0.000 1.138 30 V CA 0.025 62.243 62.300 -0.137 0.000 1.034 30 V CB 1.551 33.317 31.823 -0.096 0.000 1.075 30 V HN 1.083 nan 8.190 nan 0.000 0.442 31 E N 1.128 121.258 120.200 -0.117 0.000 2.110 31 E HA -0.072 4.280 4.350 0.003 0.000 0.193 31 E C 0.646 177.165 176.600 -0.135 0.000 0.988 31 E CA 1.589 57.923 56.400 -0.110 0.000 0.804 31 E CB -0.050 29.603 29.700 -0.078 0.000 0.745 31 E HN 0.593 nan 8.360 nan 0.000 0.458 32 S N 2.616 118.231 115.700 -0.141 0.000 2.259 32 S HA 0.331 4.803 4.470 0.003 0.000 0.181 32 S C -2.511 171.961 174.600 -0.213 0.000 1.589 32 S CA -1.183 56.919 58.200 -0.164 0.000 1.234 32 S CB 1.507 64.645 63.200 -0.103 0.000 1.119 32 S HN 0.122 nan 8.310 nan 0.000 0.458 33 P HA 0.349 nan 4.420 nan 0.000 0.272 33 P C -0.465 176.618 177.300 -0.362 0.000 1.230 33 P CA -0.174 62.639 63.100 -0.479 0.000 0.788 33 P CB 0.565 31.635 31.700 -1.051 0.000 0.949 34 T N 0.578 115.071 114.554 -0.102 0.000 2.861 34 T HA 0.688 5.040 4.350 0.003 0.000 0.287 34 T C -0.853 173.923 174.700 0.127 0.000 1.003 34 T CA -0.421 61.659 62.100 -0.034 0.000 0.977 34 T CB 1.609 70.383 68.868 -0.156 0.000 0.996 34 T HN 0.410 nan 8.240 nan 0.000 0.448 35 A N 2.464 125.313 122.820 0.048 0.000 2.331 35 A HA 0.843 5.165 4.320 0.003 0.000 0.320 35 A C -1.304 176.161 177.584 -0.198 0.000 1.138 35 A CA -0.646 51.435 52.037 0.072 0.000 0.790 35 A CB 0.505 19.532 19.000 0.046 0.000 1.206 35 A HN 0.703 nan 8.150 nan 0.000 0.470 36 F N 2.372 122.316 119.950 -0.010 0.000 2.375 36 F HA 0.434 4.963 4.527 0.003 0.000 0.361 36 F C -0.030 175.736 175.800 -0.057 0.000 1.117 36 F CA -0.485 57.441 58.000 -0.123 0.000 1.037 36 F CB 1.498 40.332 39.000 -0.276 0.000 1.192 36 F HN 0.338 nan 8.300 nan 0.000 0.452 37 L N 5.154 126.439 121.223 0.104 0.000 2.265 37 L HA 0.435 4.777 4.340 0.003 0.000 0.288 37 L C -0.129 176.773 176.870 0.054 0.000 1.058 37 L CA -0.477 54.409 54.840 0.077 0.000 0.809 37 L CB 0.813 42.916 42.059 0.074 0.000 1.179 37 L HN 0.515 nan 8.230 nan 0.000 0.429 38 L N 2.510 123.773 121.223 0.067 0.000 2.421 38 L HA 0.767 5.109 4.340 0.003 0.000 0.263 38 L C 0.597 177.494 176.870 0.045 0.000 1.122 38 L CA -0.475 54.409 54.840 0.074 0.000 0.804 38 L CB 1.256 43.356 42.059 0.068 0.000 1.150 38 L HN 0.660 nan 8.230 nan 0.000 0.457 39 G N -0.708 108.123 108.800 0.053 0.000 2.690 39 G HA2 0.704 4.666 3.960 0.003 0.000 0.293 39 G HA3 0.704 4.666 3.960 0.003 0.000 0.293 39 G C -0.987 173.934 174.900 0.035 0.000 1.399 39 G CA -0.288 44.828 45.100 0.027 0.000 0.890 39 G HN 0.921 nan 8.290 nan 0.000 0.485 40 G N 0.201 109.011 108.800 0.017 0.000 2.306 40 G HA2 0.510 4.472 3.960 0.003 0.000 0.340 40 G HA3 0.510 4.472 3.960 0.003 0.000 0.340 40 G C -0.496 174.407 174.900 0.004 0.000 1.630 40 G CA -0.326 44.783 45.100 0.015 0.000 0.937 40 G HN 1.033 nan 8.290 nan 0.000 0.693 41 Q N 0.918 120.705 119.800 -0.022 0.000 2.454 41 Q HA 0.364 4.706 4.340 0.003 0.000 0.247 41 Q C -2.393 173.631 176.000 0.040 0.000 1.028 41 Q CA -1.160 54.614 55.803 -0.047 0.000 0.910 41 Q CB 0.378 28.988 28.738 -0.213 0.000 1.276 41 Q HN 0.248 nan 8.270 nan 0.000 0.489 42 P HA 0.055 nan 4.420 nan 0.000 0.265 42 P C 0.447 177.865 177.300 0.197 0.000 1.193 42 P CA 1.583 64.761 63.100 0.130 0.000 0.765 42 P CB 0.266 32.053 31.700 0.144 0.000 0.823 43 G N 2.210 111.085 108.800 0.124 0.000 2.199 43 G HA2 -0.296 3.666 3.960 0.003 0.000 0.254 43 G HA3 -0.296 3.666 3.960 0.003 0.000 0.254 43 G C 1.052 176.011 174.900 0.100 0.000 0.982 43 G CA 0.477 45.642 45.100 0.109 0.000 0.632 43 G HN 0.607 nan 8.290 nan 0.000 0.529 44 S N 0.237 115.995 115.700 0.097 0.000 2.607 44 S HA 0.409 4.881 4.470 0.003 0.000 0.224 44 S C 1.925 176.557 174.600 0.053 0.000 0.969 44 S CA 1.168 59.414 58.200 0.077 0.000 0.927 44 S CB 0.008 63.247 63.200 0.064 0.000 0.772 44 S HN 2.352 nan 8.310 nan 0.000 0.533 45 G N 1.882 110.708 108.800 0.042 0.000 2.324 45 G HA2 -0.260 3.702 3.960 0.003 0.000 0.292 45 G HA3 -0.260 3.702 3.960 0.003 0.000 0.292 45 G C 0.428 175.337 174.900 0.016 0.000 1.079 45 G CA 0.309 45.424 45.100 0.024 0.000 1.026 45 G HN 0.532 nan 8.290 nan 0.000 0.506 46 K N -0.797 119.614 120.400 0.019 0.000 2.360 46 K HA -0.044 4.278 4.320 0.003 0.000 0.201 46 K C 2.458 179.053 176.600 -0.009 0.000 1.046 46 K CA 1.339 57.635 56.287 0.014 0.000 0.945 46 K CB -0.061 32.454 32.500 0.024 0.000 0.750 46 K HN 0.423 nan 8.250 nan 0.000 0.464 47 T N 0.697 115.240 114.554 -0.018 0.000 2.929 47 T HA -0.095 4.257 4.350 0.003 0.000 0.271 47 T C 1.831 176.498 174.700 -0.055 0.000 1.085 47 T CA 1.190 63.268 62.100 -0.037 0.000 1.125 47 T CB -0.081 68.763 68.868 -0.040 0.000 0.874 47 T HN 0.167 nan 8.240 nan 0.000 0.494 48 S N 1.269 116.937 115.700 -0.052 0.000 2.399 48 S HA 0.054 4.526 4.470 0.003 0.000 0.231 48 S C 1.934 176.451 174.600 -0.139 0.000 1.022 48 S CA 0.732 58.884 58.200 -0.079 0.000 0.983 48 S CB -0.332 62.833 63.200 -0.057 0.000 0.803 48 S HN 0.434 nan 8.310 nan 0.000 0.480 49 L N 0.896 122.047 121.223 -0.121 0.000 2.093 49 L HA -0.051 4.291 4.340 0.003 0.000 0.208 49 L C 2.644 179.449 176.870 -0.109 0.000 1.085 49 L CA 1.055 55.805 54.840 -0.150 0.000 0.755 49 L CB -0.455 41.592 42.059 -0.020 0.000 0.904 49 L HN 0.220 nan 8.230 nan 0.000 0.435 50 R N -0.577 119.878 120.500 -0.074 0.000 2.081 50 R HA -0.161 4.181 4.340 0.003 0.000 0.235 50 R C 2.601 178.877 176.300 -0.040 0.000 1.131 50 R CA 1.565 57.630 56.100 -0.057 0.000 0.960 50 R CB -0.551 29.723 30.300 -0.043 0.000 0.856 50 R HN 0.233 nan 8.270 nan 0.000 0.436 51 S N 0.542 116.201 115.700 -0.068 0.000 2.359 51 S HA -0.160 4.312 4.470 0.003 0.000 0.224 51 S C 2.087 176.680 174.600 -0.012 0.000 1.035 51 S CA 1.331 59.499 58.200 -0.052 0.000 1.018 51 S CB -0.144 63.007 63.200 -0.082 0.000 0.876 51 S HN 0.456 nan 8.310 nan 0.000 0.448 52 A N 1.068 123.832 122.820 -0.092 0.000 1.933 52 A HA 0.049 4.371 4.320 0.003 0.000 0.218 52 A C 2.105 179.666 177.584 -0.037 0.000 1.175 52 A CA 1.419 53.402 52.037 -0.089 0.000 0.628 52 A CB -0.675 18.150 19.000 -0.292 0.000 0.814 52 A HN 0.638 nan 8.150 nan 0.000 0.444 53 I N -2.168 118.335 120.570 -0.112 0.000 2.439 53 I HA -0.162 4.010 4.170 0.003 0.000 0.251 53 I C 2.278 178.278 176.117 -0.195 0.000 1.139 53 I CA 1.056 62.163 61.300 -0.322 0.000 1.438 53 I CB -0.289 37.311 38.000 -0.667 0.000 1.085 53 I HN 0.409 nan 8.210 nan 0.000 0.427 54 F N 1.858 121.698 119.950 -0.182 0.000 2.134 54 F HA -0.260 4.269 4.527 0.003 0.000 0.299 54 F C 2.530 178.289 175.800 -0.069 0.000 1.097 54 F CA 2.005 59.939 58.000 -0.110 0.000 1.264 54 F CB -0.097 38.853 39.000 -0.083 0.000 1.001 54 F HN 0.040 nan 8.300 nan 0.000 0.479 55 E N 0.050 120.337 120.200 0.145 0.000 2.047 55 E HA -0.284 4.068 4.350 0.003 0.000 0.191 55 E C 2.237 178.844 176.600 0.010 0.000 0.987 55 E CA 1.383 57.835 56.400 0.088 0.000 0.799 55 E CB -0.340 29.416 29.700 0.093 0.000 0.752 55 E HN 0.607 nan 8.360 nan 0.000 0.449 56 E N -0.390 119.815 120.200 0.009 0.000 2.110 56 E HA -0.160 4.192 4.350 0.003 0.000 0.193 56 E C 1.539 178.148 176.600 0.014 0.000 0.988 56 E CA 1.715 58.141 56.400 0.043 0.000 0.804 56 E CB 0.017 29.781 29.700 0.106 0.000 0.745 56 E HN 0.354 nan 8.360 nan 0.000 0.458 57 T N -2.258 112.253 114.554 -0.073 0.000 3.122 57 T HA 0.096 4.448 4.350 0.003 0.000 0.250 57 T C 0.272 174.875 174.700 -0.162 0.000 1.067 57 T CA 0.038 62.090 62.100 -0.080 0.000 0.966 57 T CB 0.118 68.924 68.868 -0.102 0.000 1.002 57 T HN 0.216 nan 8.240 nan 0.000 0.542 58 Q N 0.341 120.033 119.800 -0.180 0.000 2.457 58 Q HA -0.237 4.105 4.340 0.003 0.000 0.283 58 Q C 1.216 176.983 176.000 -0.389 0.000 1.234 58 Q CA 0.466 56.153 55.803 -0.194 0.000 0.877 58 Q CB -2.227 26.454 28.738 -0.095 0.000 1.250 58 Q HN 1.016 nan 8.270 nan 0.000 0.481 59 G N 0.158 108.438 108.800 -0.867 0.000 2.212 59 G HA2 -0.370 3.593 3.960 0.003 0.000 0.266 59 G HA3 -0.370 3.593 3.960 0.003 0.000 0.266 59 G C 0.073 174.571 174.900 -0.670 0.000 0.978 59 G CA 0.320 44.529 45.100 -1.484 0.000 0.632 59 G HN 0.451 nan 8.290 nan 0.000 0.537 60 N N 0.169 118.660 118.700 -0.349 0.000 3.188 60 N HA 0.480 5.222 4.740 0.003 0.000 0.279 60 N C -0.535 174.935 175.510 -0.066 0.000 1.213 60 N CA 0.452 53.420 53.050 -0.135 0.000 1.138 60 N CB 0.528 38.981 38.487 -0.057 0.000 1.417 60 N HN 0.623 nan 8.380 nan 0.000 0.526 61 V N 2.636 122.507 119.914 -0.073 0.000 3.012 61 V HA 0.529 4.651 4.120 0.003 0.000 0.307 61 V C -1.160 174.964 176.094 0.051 0.000 1.166 61 V CA -0.879 61.433 62.300 0.019 0.000 0.974 61 V CB 1.981 33.786 31.823 -0.029 0.000 1.040 61 V HN 0.208 nan 8.190 nan 0.000 0.428 62 I N 5.536 126.151 120.570 0.074 0.000 2.378 62 I HA 0.484 4.656 4.170 0.003 0.000 0.291 62 I C -0.533 175.622 176.117 0.063 0.000 0.992 62 I CA -0.942 60.383 61.300 0.043 0.000 1.154 62 I CB 1.983 39.972 38.000 -0.018 0.000 1.315 62 I HN 0.298 nan 8.210 nan 0.000 0.448 63 V N 7.539 127.484 119.914 0.052 0.000 2.383 63 V HA 0.362 4.484 4.120 0.003 0.000 0.275 63 V C 0.168 176.292 176.094 0.051 0.000 1.036 63 V CA -0.319 62.009 62.300 0.047 0.000 0.889 63 V CB 1.362 33.200 31.823 0.026 0.000 0.985 63 V HN 0.462 nan 8.190 nan 0.000 0.459 64 I N 4.456 125.068 120.570 0.071 0.000 2.328 64 I HA 0.396 4.569 4.170 0.003 0.000 0.287 64 I C -0.662 175.508 176.117 0.089 0.000 1.012 64 I CA -0.149 61.219 61.300 0.114 0.000 1.195 64 I CB 1.450 39.522 38.000 0.119 0.000 1.350 64 I HN 0.521 nan 8.210 nan 0.000 0.464 65 D N 6.030 126.454 120.400 0.039 0.000 2.469 65 D HA 0.106 4.748 4.640 0.003 0.000 0.251 65 D C 0.821 177.062 176.300 -0.100 0.000 1.173 65 D CA -0.310 53.664 54.000 -0.043 0.000 0.882 65 D CB 0.962 41.691 40.800 -0.118 0.000 1.129 65 D HN 0.394 nan 8.370 nan 0.000 0.549 66 N N 3.362 122.102 118.700 0.067 0.000 2.060 66 N HA -0.228 4.514 4.740 0.003 0.000 0.195 66 N C 0.654 176.176 175.510 0.021 0.000 1.028 66 N CA 1.308 54.454 53.050 0.160 0.000 0.861 66 N CB 0.197 38.764 38.487 0.133 0.000 1.029 66 N HN 0.491 nan 8.380 nan 0.000 0.428 67 D N -0.374 119.991 120.400 -0.057 0.000 2.228 67 D HA -0.128 4.514 4.640 0.003 0.000 0.203 67 D C 1.638 177.818 176.300 -0.199 0.000 0.988 67 D CA 1.650 55.603 54.000 -0.078 0.000 0.864 67 D CB -0.525 40.241 40.800 -0.057 0.000 0.928 67 D HN 0.593 nan 8.370 nan 0.000 0.469 68 T N -2.273 112.019 114.554 -0.437 0.000 3.163 68 T HA -0.083 4.269 4.350 0.003 0.000 0.260 68 T C 1.319 175.640 174.700 -0.631 0.000 1.156 68 T CA 0.430 62.179 62.100 -0.584 0.000 1.072 68 T CB -0.358 68.058 68.868 -0.754 0.000 0.937 68 T HN -0.001 nan 8.240 nan 0.000 0.528 69 F N 0.501 120.453 119.950 0.003 0.000 2.724 69 F HA 0.524 5.055 4.527 0.007 0.000 0.306 69 F C 2.057 177.940 175.800 0.140 0.000 1.100 69 F CA -1.241 56.797 58.000 0.064 0.000 1.255 69 F CB 0.062 39.086 39.000 0.039 0.000 1.072 69 F HN 0.049 nan 8.300 nan 0.000 0.589 70 K N 0.683 121.183 120.400 0.168 0.000 2.009 70 K HA -0.200 4.122 4.320 0.003 0.000 0.210 70 K C 1.556 178.120 176.600 -0.060 0.000 1.049 70 K CA 1.712 58.086 56.287 0.145 0.000 0.929 70 K CB -0.303 32.246 32.500 0.082 0.000 0.714 70 K HN 0.363 nan 8.250 nan 0.000 0.440 71 Q N 0.387 119.950 119.800 -0.394 0.000 2.482 71 Q HA -0.089 4.253 4.340 0.003 0.000 0.209 71 Q C 1.586 177.309 176.000 -0.461 0.000 0.961 71 Q CA 0.340 55.515 55.803 -1.047 0.000 0.945 71 Q CB 0.268 28.311 28.738 -1.159 0.000 1.012 71 Q HN 0.349 nan 8.270 nan 0.000 0.515 72 Q N 0.141 119.852 119.800 -0.150 0.000 2.451 72 Q HA -0.071 4.271 4.340 0.003 0.000 0.206 72 Q C 0.263 176.071 176.000 -0.320 0.000 0.947 72 Q CA -0.132 55.626 55.803 -0.076 0.000 0.937 72 Q CB 0.330 29.170 28.738 0.171 0.000 1.025 72 Q HN 0.328 nan 8.270 nan 0.000 0.511 73 H N 1.117 119.876 119.070 -0.518 0.000 3.094 73 H HA -0.026 4.533 4.556 0.005 0.000 0.320 73 H C -1.916 173.223 175.328 -0.314 0.000 1.000 73 H CA -1.091 54.503 56.048 -0.757 0.000 1.413 73 H CB 1.261 30.876 29.762 -0.245 0.000 1.405 73 H HN 0.070 nan 8.280 nan 0.000 0.586 74 P HA -0.155 nan 4.420 nan 0.000 0.217 74 P C 0.267 177.686 177.300 0.199 0.000 1.151 74 P CA 1.515 64.606 63.100 -0.015 0.000 0.849 74 P CB 0.351 32.022 31.700 -0.048 0.000 0.787 75 N N -2.039 116.943 118.700 0.471 0.000 2.389 75 N HA 0.088 4.830 4.740 0.003 0.000 0.260 75 N C 0.769 176.358 175.510 0.132 0.000 1.191 75 N CA -0.297 52.907 53.050 0.256 0.000 0.885 75 N CB -0.439 38.184 38.487 0.226 0.000 1.162 75 N HN 0.092 nan 8.380 nan 0.000 0.512 76 F N 2.415 122.397 119.950 0.054 0.000 2.091 76 F HA -0.217 4.312 4.527 0.003 0.000 0.299 76 F C 1.604 177.397 175.800 -0.012 0.000 1.103 76 F CA 1.688 59.679 58.000 -0.015 0.000 1.228 76 F CB 0.144 39.156 39.000 0.019 0.000 0.984 76 F HN -0.017 nan 8.300 nan 0.000 0.477 77 D N 0.345 120.687 120.400 -0.097 0.000 2.092 77 D HA -0.199 4.444 4.640 0.003 0.000 0.193 77 D C 2.049 178.212 176.300 -0.228 0.000 0.994 77 D CA 1.958 55.842 54.000 -0.194 0.000 0.828 77 D CB -0.499 40.286 40.800 -0.025 0.000 0.963 77 D HN 0.403 nan 8.370 nan 0.000 0.450 78 E N 0.653 120.770 120.200 -0.138 0.000 2.085 78 E HA -0.100 4.252 4.350 0.003 0.000 0.194 78 E C 2.364 178.843 176.600 -0.203 0.000 0.994 78 E CA 0.414 56.731 56.400 -0.138 0.000 0.801 78 E CB -0.350 29.304 29.700 -0.076 0.000 0.743 78 E HN 0.268 nan 8.360 nan 0.000 0.453 79 L N 0.111 121.211 121.223 -0.205 0.000 2.131 79 L HA -0.157 4.185 4.340 0.003 0.000 0.210 79 L C 2.180 178.920 176.870 -0.216 0.000 1.092 79 L CA 0.550 55.295 54.840 -0.158 0.000 0.759 79 L CB -0.316 41.681 42.059 -0.105 0.000 0.903 79 L HN 0.086 nan 8.230 nan 0.000 0.435 80 V N 0.676 120.354 119.914 -0.393 0.000 2.358 80 V HA -0.260 3.862 4.120 0.003 0.000 0.246 80 V C 2.510 178.470 176.094 -0.224 0.000 1.047 80 V CA 2.120 64.195 62.300 -0.374 0.000 1.035 80 V CB -0.566 30.916 31.823 -0.569 0.000 0.658 80 V HN 0.599 nan 8.190 nan 0.000 0.452 81 K N 0.256 120.523 120.400 -0.222 0.000 2.103 81 K HA -0.121 4.201 4.320 0.003 0.000 0.204 81 K C 2.163 178.636 176.600 -0.212 0.000 1.052 81 K CA 1.391 57.574 56.287 -0.173 0.000 0.945 81 K CB -0.489 31.922 32.500 -0.148 0.000 0.722 81 K HN 0.317 nan 8.250 nan 0.000 0.443 82 L N 0.486 121.518 121.223 -0.318 0.000 2.005 82 L HA -0.081 4.261 4.340 0.003 0.000 0.207 82 L C 1.592 178.107 176.870 -0.591 0.000 1.072 82 L CA 1.684 56.213 54.840 -0.518 0.000 0.744 82 L CB -0.315 41.274 42.059 -0.783 0.000 0.895 82 L HN 0.181 nan 8.230 nan 0.000 0.433 83 Y N -1.399 118.778 120.300 -0.206 0.000 2.458 83 Y HA 0.198 4.750 4.550 0.004 0.000 0.254 83 Y C 1.585 177.423 175.900 -0.104 0.000 1.120 83 Y CA 0.115 58.095 58.100 -0.200 0.000 1.282 83 Y CB -0.145 38.077 38.460 -0.397 0.000 1.109 83 Y HN 0.197 nan 8.280 nan 0.000 0.526 84 E N 0.621 120.819 120.200 -0.003 0.000 3.374 84 E HA -0.390 3.962 4.350 0.003 0.000 0.375 84 E C 1.793 178.429 176.600 0.059 0.000 1.535 84 E CA 1.976 58.379 56.400 0.004 0.000 1.664 84 E CB -0.955 28.748 29.700 0.005 0.000 1.707 84 E HN 0.089 nan 8.360 nan 0.000 0.469 85 K N 0.670 121.112 120.400 0.070 0.000 2.160 85 K HA -0.214 4.108 4.320 0.003 0.000 0.206 85 K C 0.898 177.562 176.600 0.105 0.000 1.047 85 K CA 2.153 58.493 56.287 0.089 0.000 0.930 85 K CB -0.463 32.080 32.500 0.072 0.000 0.720 85 K HN 0.390 nan 8.250 nan 0.000 0.450 86 D N 0.571 121.046 120.400 0.125 0.000 2.460 86 D HA -0.008 4.635 4.640 0.003 0.000 0.229 86 D C 1.071 177.508 176.300 0.227 0.000 1.170 86 D CA -0.071 54.020 54.000 0.152 0.000 0.827 86 D CB 0.288 41.181 40.800 0.156 0.000 0.973 86 D HN -0.041 nan 8.370 nan 0.000 0.496 87 V N -0.450 119.584 119.914 0.200 0.000 2.548 87 V HA -0.153 3.969 4.120 0.003 0.000 0.249 87 V C 2.030 178.280 176.094 0.259 0.000 1.055 87 V CA 1.237 63.671 62.300 0.224 0.000 1.065 87 V CB -0.015 31.880 31.823 0.120 0.000 0.681 87 V HN 0.189 nan 8.190 nan 0.000 0.462 88 V N 1.912 121.951 119.914 0.208 0.000 2.278 88 V HA -0.376 3.746 4.120 0.003 0.000 0.251 88 V C 2.567 178.735 176.094 0.122 0.000 1.062 88 V CA 2.872 65.279 62.300 0.177 0.000 1.038 88 V CB -1.148 30.755 31.823 0.135 0.000 0.646 88 V HN 0.839 nan 8.190 nan 0.000 0.447 89 K N -0.282 120.143 120.400 0.041 0.000 2.280 89 K HA -0.222 4.100 4.320 0.003 0.000 0.202 89 K C 1.755 178.238 176.600 -0.196 0.000 1.047 89 K CA 2.171 58.399 56.287 -0.099 0.000 0.942 89 K CB -0.464 31.907 32.500 -0.216 0.000 0.739 89 K HN 0.588 nan 8.250 nan 0.000 0.457 90 H N 0.070 119.109 119.070 -0.052 0.000 2.512 90 H HA 0.035 4.593 4.556 0.003 0.000 0.279 90 H C 1.700 177.072 175.328 0.074 0.000 0.999 90 H CA 1.100 57.101 56.048 -0.078 0.000 1.283 90 H CB 0.595 30.187 29.762 -0.283 0.000 1.421 90 H HN 0.243 nan 8.280 nan 0.000 0.554 91 V N -3.559 116.500 119.914 0.240 0.000 3.660 91 V HA 0.100 4.222 4.120 0.003 0.000 0.276 91 V C 1.677 177.982 176.094 0.353 0.000 1.317 91 V CA 0.610 63.117 62.300 0.344 0.000 1.097 91 V CB 0.125 32.161 31.823 0.355 0.000 0.863 91 V HN 0.158 nan 8.190 nan 0.000 0.438 92 T N 1.821 116.513 114.554 0.230 0.000 2.833 92 T HA -0.022 4.330 4.350 0.003 0.000 0.269 92 T C -0.198 174.623 174.700 0.201 0.000 1.054 92 T CA 2.281 64.493 62.100 0.187 0.000 1.135 92 T CB -0.975 67.956 68.868 0.106 0.000 0.869 92 T HN 0.493 nan 8.240 nan 0.000 0.466 93 P HA -0.101 nan 4.420 nan 0.000 0.215 93 P C 1.089 178.574 177.300 0.307 0.000 1.153 93 P CA 0.882 64.120 63.100 0.230 0.000 0.853 93 P CB -0.092 31.756 31.700 0.247 0.000 0.788 94 Y N 1.022 121.512 120.300 0.318 0.000 2.114 94 Y HA -0.232 4.321 4.550 0.005 0.000 0.284 94 Y C 2.478 178.468 175.900 0.150 0.000 1.143 94 Y CA 2.328 60.544 58.100 0.193 0.000 1.135 94 Y CB -0.982 37.496 38.460 0.029 0.000 0.980 94 Y HN -0.018 nan 8.280 nan 0.000 0.499 95 S N 0.227 116.042 115.700 0.193 0.000 2.382 95 S HA -0.204 4.268 4.470 0.003 0.000 0.228 95 S C 1.778 176.405 174.600 0.045 0.000 1.027 95 S CA 1.402 59.671 58.200 0.116 0.000 0.991 95 S CB -0.701 62.667 63.200 0.279 0.000 0.823 95 S HN 0.535 nan 8.310 nan 0.000 0.469 96 N N 1.938 120.681 118.700 0.073 0.000 2.084 96 N HA -0.053 4.689 4.740 0.003 0.000 0.190 96 N C 1.865 177.380 175.510 0.007 0.000 1.030 96 N CA 1.410 54.491 53.050 0.052 0.000 0.849 96 N CB -0.593 37.930 38.487 0.061 0.000 1.012 96 N HN 0.596 nan 8.380 nan 0.000 0.423 97 R N 0.119 120.617 120.500 -0.004 0.000 2.081 97 R HA -0.073 4.269 4.340 0.003 0.000 0.235 97 R C 2.035 178.372 176.300 0.061 0.000 1.131 97 R CA 1.298 57.389 56.100 -0.016 0.000 0.960 97 R CB -0.159 30.096 30.300 -0.076 0.000 0.856 97 R HN 0.085 nan 8.270 nan 0.000 0.436 98 M N 0.253 119.809 119.600 -0.072 0.000 2.132 98 M HA -0.073 4.409 4.480 0.003 0.000 0.263 98 M C 1.792 177.860 176.300 -0.387 0.000 1.065 98 M CA 1.904 57.002 55.300 -0.337 0.000 1.122 98 M CB -0.296 31.773 32.600 -0.886 0.000 1.365 98 M HN 0.054 nan 8.290 nan 0.000 0.411 99 T N 0.562 114.968 114.554 -0.246 0.000 2.708 99 T HA -0.120 4.232 4.350 0.003 0.000 0.266 99 T C 1.678 176.341 174.700 -0.060 0.000 1.037 99 T CA 1.582 63.621 62.100 -0.102 0.000 1.146 99 T CB -0.252 68.662 68.868 0.077 0.000 0.865 99 T HN 0.366 nan 8.240 nan 0.000 0.435 100 E N 1.089 121.270 120.200 -0.031 0.000 2.150 100 E HA 0.055 4.407 4.350 0.003 0.000 0.193 100 E C 2.464 179.057 176.600 -0.012 0.000 0.985 100 E CA 0.933 57.325 56.400 -0.012 0.000 0.814 100 E CB -0.510 29.189 29.700 -0.002 0.000 0.752 100 E HN 0.513 nan 8.360 nan 0.000 0.466 101 A N 0.984 123.804 122.820 0.001 0.000 1.898 101 A HA -0.107 4.215 4.320 0.003 0.000 0.216 101 A C 2.324 179.882 177.584 -0.043 0.000 1.181 101 A CA 0.930 52.982 52.037 0.025 0.000 0.620 101 A CB -0.545 18.544 19.000 0.147 0.000 0.819 101 A HN 0.168 nan 8.150 nan 0.000 0.442 102 I N -0.350 120.148 120.570 -0.120 0.000 2.202 102 I HA -0.242 3.930 4.170 0.003 0.000 0.242 102 I C 2.294 178.388 176.117 -0.038 0.000 1.091 102 I CA 1.254 62.484 61.300 -0.116 0.000 1.368 102 I CB -0.312 37.573 38.000 -0.192 0.000 1.058 102 I HN 0.293 nan 8.210 nan 0.000 0.410 103 I N -0.114 120.439 120.570 -0.028 0.000 2.208 103 I HA -0.337 3.835 4.170 0.003 0.000 0.245 103 I C 2.794 178.903 176.117 -0.014 0.000 1.097 103 I CA 1.447 62.738 61.300 -0.015 0.000 1.363 103 I CB -0.368 37.619 38.000 -0.022 0.000 1.051 103 I HN 0.226 nan 8.210 nan 0.000 0.413 104 S N 0.620 116.314 115.700 -0.010 0.000 2.353 104 S HA -0.180 4.292 4.470 0.003 0.000 0.222 104 S C 2.285 176.902 174.600 0.029 0.000 1.035 104 S CA 1.271 59.473 58.200 0.003 0.000 1.025 104 S CB -0.101 63.103 63.200 0.008 0.000 0.902 104 S HN 0.257 nan 8.310 nan 0.000 0.440 105 R N 0.766 121.286 120.500 0.032 0.000 2.081 105 R HA 0.064 4.406 4.340 0.003 0.000 0.235 105 R C 2.387 178.756 176.300 0.114 0.000 1.131 105 R CA 1.132 57.266 56.100 0.057 0.000 0.960 105 R CB -1.245 29.075 30.300 0.032 0.000 0.856 105 R HN 0.469 nan 8.270 nan 0.000 0.436 106 L N 1.008 122.305 121.223 0.124 0.000 2.093 106 L HA -0.119 4.223 4.340 0.003 0.000 0.208 106 L C 2.478 179.532 176.870 0.307 0.000 1.085 106 L CA 1.503 56.498 54.840 0.259 0.000 0.755 106 L CB -0.523 41.636 42.059 0.167 0.000 0.904 106 L HN 0.246 nan 8.230 nan 0.000 0.435 107 S N -1.547 114.256 115.700 0.172 0.000 2.428 107 S HA -0.137 4.335 4.470 0.003 0.000 0.230 107 S C 1.490 176.226 174.600 0.227 0.000 1.014 107 S CA 0.783 59.097 58.200 0.189 0.000 0.957 107 S CB -0.272 62.855 63.200 -0.122 0.000 0.784 107 S HN 0.320 nan 8.310 nan 0.000 0.499 108 D N 1.633 122.114 120.400 0.135 0.000 2.144 108 D HA -0.063 4.579 4.640 0.003 0.000 0.199 108 D C 2.293 178.639 176.300 0.077 0.000 0.984 108 D CA 1.123 55.180 54.000 0.095 0.000 0.834 108 D CB -0.212 40.628 40.800 0.067 0.000 0.955 108 D HN 0.404 nan 8.370 nan 0.000 0.465 109 Q N -0.763 119.086 119.800 0.082 0.000 2.062 109 Q HA 0.077 4.419 4.340 0.003 0.000 0.196 109 Q C 1.340 177.256 176.000 -0.139 0.000 0.967 109 Q CA 1.353 57.129 55.803 -0.046 0.000 0.832 109 Q CB 0.212 28.902 28.738 -0.079 0.000 0.899 109 Q HN 0.368 nan 8.270 nan 0.000 0.442 110 G N -0.132 108.646 108.800 -0.036 0.000 2.186 110 G HA2 -0.179 3.784 3.960 0.003 0.000 0.130 110 G HA3 -0.179 3.784 3.960 0.003 0.000 0.130 110 G C -0.714 174.092 174.900 -0.157 0.000 1.031 110 G CA -0.503 44.526 45.100 -0.118 0.000 0.697 110 G HN 0.128 nan 8.290 nan 0.000 0.494 111 Y N 0.885 121.257 120.300 0.120 0.000 2.301 111 Y HA 0.441 4.992 4.550 0.002 0.000 0.328 111 Y C 1.128 177.130 175.900 0.170 0.000 1.242 111 Y CA -0.672 57.488 58.100 0.099 0.000 1.323 111 Y CB 0.549 39.071 38.460 0.103 0.000 1.266 111 Y HN 0.109 nan 8.280 nan 0.000 0.527 112 N N 2.765 121.636 118.700 0.285 0.000 2.518 112 N HA 0.272 5.014 4.740 0.003 0.000 0.266 112 N C -1.037 174.667 175.510 0.324 0.000 1.196 112 N CA 0.130 53.352 53.050 0.286 0.000 0.947 112 N CB 0.559 39.178 38.487 0.220 0.000 1.098 112 N HN 0.491 nan 8.380 nan 0.000 0.450 113 L N 0.824 122.268 121.223 0.368 0.000 2.388 113 L HA 0.566 4.908 4.340 0.003 0.000 0.264 113 L C -0.487 176.553 176.870 0.283 0.000 0.998 113 L CA -1.078 53.922 54.840 0.267 0.000 0.817 113 L CB 2.174 44.349 42.059 0.193 0.000 1.338 113 L HN 0.029 nan 8.230 nan 0.000 0.414 114 V N 3.403 123.423 119.914 0.176 0.000 2.378 114 V HA 0.449 4.571 4.120 0.003 0.000 0.288 114 V C -0.214 175.941 176.094 0.102 0.000 1.016 114 V CA -0.222 62.163 62.300 0.141 0.000 0.840 114 V CB 1.927 33.780 31.823 0.050 0.000 0.994 114 V HN 0.486 nan 8.190 nan 0.000 0.431 115 I N 4.053 124.684 120.570 0.101 0.000 2.328 115 I HA 0.342 4.514 4.170 0.003 0.000 0.287 115 I C 0.230 176.386 176.117 0.064 0.000 1.012 115 I CA -0.615 60.731 61.300 0.076 0.000 1.195 115 I CB 1.588 39.628 38.000 0.067 0.000 1.350 115 I HN 0.603 nan 8.210 nan 0.000 0.464 116 E N 5.558 125.790 120.200 0.053 0.000 2.414 116 E HA 0.500 4.852 4.350 0.003 0.000 0.263 116 E C -0.166 176.460 176.600 0.043 0.000 1.000 116 E CA 0.142 56.566 56.400 0.040 0.000 0.914 116 E CB 0.857 30.571 29.700 0.024 0.000 0.948 116 E HN 0.742 nan 8.360 nan 0.000 0.444 117 G N 1.594 110.417 108.800 0.039 0.000 2.576 117 G HA2 0.332 4.294 3.960 0.003 0.000 0.290 117 G HA3 0.332 4.294 3.960 0.003 0.000 0.290 117 G C 0.140 175.058 174.900 0.029 0.000 1.442 117 G CA -0.046 45.075 45.100 0.036 0.000 0.792 117 G HN 0.548 nan 8.290 nan 0.000 0.491 118 T N -3.372 111.197 114.554 0.024 0.000 3.015 118 T HA 0.408 4.761 4.350 0.003 0.000 0.250 118 T C 1.820 176.523 174.700 0.004 0.000 1.057 118 T CA 1.174 63.283 62.100 0.015 0.000 1.066 118 T CB 0.356 69.232 68.868 0.013 0.000 0.959 118 T HN 2.564 nan 8.240 nan 0.000 0.488 119 G N 2.110 110.914 108.800 0.006 0.000 2.137 119 G HA2 -0.324 3.638 3.960 0.003 0.000 0.237 119 G HA3 -0.324 3.638 3.960 0.003 0.000 0.237 119 G C 0.745 175.643 174.900 -0.003 0.000 1.002 119 G CA 0.535 45.633 45.100 -0.003 0.000 0.702 119 G HN 0.667 nan 8.290 nan 0.000 0.515 120 R N 0.369 120.870 120.500 0.002 0.000 2.105 120 R HA -0.031 4.311 4.340 0.003 0.000 0.239 120 R C 1.690 177.993 176.300 0.005 0.000 1.135 120 R CA 2.216 58.316 56.100 -0.000 0.000 0.967 120 R CB -0.236 30.068 30.300 0.006 0.000 0.861 120 R HN 0.760 nan 8.270 nan 0.000 0.442 121 T N -4.255 110.307 114.554 0.014 0.000 2.927 121 T HA 0.276 4.628 4.350 0.003 0.000 0.286 121 T C 0.884 175.602 174.700 0.029 0.000 1.040 121 T CA -0.226 61.886 62.100 0.020 0.000 1.010 121 T CB 1.881 70.764 68.868 0.025 0.000 1.177 121 T HN 0.182 nan 8.240 nan 0.000 0.546 122 T N -2.437 112.141 114.554 0.039 0.000 3.042 122 T HA 0.132 4.484 4.350 0.003 0.000 0.245 122 T C 1.184 175.929 174.700 0.075 0.000 1.029 122 T CA 0.279 62.415 62.100 0.061 0.000 1.120 122 T CB -0.335 68.569 68.868 0.060 0.000 0.917 122 T HN 0.558 nan 8.240 nan 0.000 0.467 123 D N 1.654 122.086 120.400 0.054 0.000 2.144 123 D HA -0.045 4.597 4.640 0.003 0.000 0.199 123 D C 2.263 178.595 176.300 0.053 0.000 0.984 123 D CA 0.823 54.853 54.000 0.049 0.000 0.834 123 D CB -0.207 40.613 40.800 0.032 0.000 0.955 123 D HN 0.262 nan 8.370 nan 0.000 0.465 124 V N 2.373 122.318 119.914 0.051 0.000 2.261 124 V HA -0.166 3.956 4.120 0.003 0.000 0.246 124 V C -0.579 175.560 176.094 0.075 0.000 1.047 124 V CA 1.868 64.198 62.300 0.051 0.000 1.015 124 V CB -1.504 30.345 31.823 0.044 0.000 0.642 124 V HN 0.190 nan 8.190 nan 0.000 0.446 125 P HA -0.118 nan 4.420 nan 0.000 0.220 125 P C 1.821 179.266 177.300 0.241 0.000 1.148 125 P CA 1.522 64.730 63.100 0.181 0.000 0.803 125 P CB 0.022 31.825 31.700 0.172 0.000 0.782 126 I N -0.333 120.345 120.570 0.179 0.000 2.202 126 I HA -0.224 3.948 4.170 0.003 0.000 0.242 126 I C 2.742 178.879 176.117 0.034 0.000 1.091 126 I CA 1.329 62.693 61.300 0.107 0.000 1.368 126 I CB -0.669 37.379 38.000 0.081 0.000 1.058 126 I HN -0.069 nan 8.210 nan 0.000 0.410 127 Q N 0.212 120.033 119.800 0.036 0.000 2.084 127 Q HA -0.152 4.190 4.340 0.003 0.000 0.202 127 Q C 2.290 178.291 176.000 0.001 0.000 0.978 127 Q CA 1.896 57.706 55.803 0.011 0.000 0.844 127 Q CB -0.773 27.974 28.738 0.014 0.000 0.898 127 Q HN 0.470 nan 8.270 nan 0.000 0.426 128 T N 1.449 116.016 114.554 0.022 0.000 2.674 128 T HA -0.113 4.239 4.350 0.003 0.000 0.265 128 T C 1.868 176.555 174.700 -0.023 0.000 1.039 128 T CA 1.607 63.710 62.100 0.005 0.000 1.150 128 T CB -0.294 68.596 68.868 0.036 0.000 0.864 128 T HN 0.424 nan 8.240 nan 0.000 0.427 129 A N 1.174 123.993 122.820 -0.001 0.000 1.933 129 A HA -0.118 4.204 4.320 0.003 0.000 0.218 129 A C 2.548 180.060 177.584 -0.120 0.000 1.175 129 A CA 2.057 54.044 52.037 -0.083 0.000 0.628 129 A CB -1.204 17.651 19.000 -0.241 0.000 0.814 129 A HN 0.482 nan 8.150 nan 0.000 0.444 130 T N -0.139 114.356 114.554 -0.097 0.000 2.746 130 T HA -0.160 4.192 4.350 0.003 0.000 0.267 130 T C 1.976 176.642 174.700 -0.057 0.000 1.039 130 T CA 1.563 63.614 62.100 -0.081 0.000 1.142 130 T CB -0.274 68.559 68.868 -0.059 0.000 0.866 130 T HN 0.443 nan 8.240 nan 0.000 0.444 131 M N 1.068 120.638 119.600 -0.052 0.000 2.117 131 M HA -0.021 4.461 4.480 0.003 0.000 0.262 131 M C 2.058 178.322 176.300 -0.060 0.000 1.065 131 M CA 1.633 56.905 55.300 -0.047 0.000 1.114 131 M CB -0.916 31.657 32.600 -0.046 0.000 1.361 131 M HN 0.269 nan 8.290 nan 0.000 0.408 132 L N -0.063 121.096 121.223 -0.106 0.000 2.046 132 L HA -0.241 4.101 4.340 0.003 0.000 0.208 132 L C 2.579 179.462 176.870 0.022 0.000 1.077 132 L CA 1.331 56.069 54.840 -0.170 0.000 0.747 132 L CB -0.801 41.063 42.059 -0.325 0.000 0.896 132 L HN 0.388 nan 8.230 nan 0.000 0.432 133 Q N -0.207 119.595 119.800 0.004 0.000 2.181 133 Q HA -0.190 4.152 4.340 0.003 0.000 0.205 133 Q C 2.265 178.285 176.000 0.034 0.000 0.980 133 Q CA 1.470 57.290 55.803 0.028 0.000 0.862 133 Q CB -0.221 28.496 28.738 -0.036 0.000 0.905 133 Q HN 0.565 nan 8.270 nan 0.000 0.429 134 A N 0.801 123.631 122.820 0.016 0.000 2.168 134 A HA -0.104 4.218 4.320 0.003 0.000 0.215 134 A C 1.408 179.017 177.584 0.042 0.000 1.152 134 A CA 0.857 52.904 52.037 0.016 0.000 0.716 134 A CB 0.057 19.058 19.000 0.001 0.000 0.794 134 A HN 0.119 nan 8.150 nan 0.000 0.465 135 K N -1.334 119.122 120.400 0.093 0.000 2.399 135 K HA 0.299 4.622 4.320 0.003 0.000 0.204 135 K C 0.755 177.456 176.600 0.168 0.000 1.023 135 K CA 0.366 56.738 56.287 0.142 0.000 1.127 135 K CB 0.307 32.926 32.500 0.198 0.000 0.856 135 K HN 0.530 nan 8.250 nan 0.000 0.514 136 G N 1.109 109.976 108.800 0.111 0.000 2.132 136 G HA2 -0.279 3.683 3.960 0.003 0.000 0.234 136 G HA3 -0.279 3.683 3.960 0.003 0.000 0.234 136 G C -0.415 174.479 174.900 -0.010 0.000 0.989 136 G CA -0.188 44.928 45.100 0.026 0.000 0.676 136 G HN 0.225 nan 8.290 nan 0.000 0.522 137 Y N 0.583 120.859 120.300 -0.041 0.000 2.301 137 Y HA 0.540 5.090 4.550 0.001 0.000 0.325 137 Y C 0.812 176.670 175.900 -0.070 0.000 1.203 137 Y CA -0.544 57.526 58.100 -0.050 0.000 1.255 137 Y CB 0.982 39.416 38.460 -0.044 0.000 1.232 137 Y HN 0.274 nan 8.280 nan 0.000 0.501 138 E N 1.342 121.568 120.200 0.043 0.000 2.249 138 E HA 0.356 4.708 4.350 0.003 0.000 0.280 138 E C -1.113 175.478 176.600 -0.014 0.000 1.016 138 E CA -0.616 55.774 56.400 -0.016 0.000 0.830 138 E CB 0.803 30.465 29.700 -0.063 0.000 1.081 138 E HN 0.678 nan 8.360 nan 0.000 0.395 139 T N 1.841 116.374 114.554 -0.035 0.000 2.812 139 T HA 0.523 4.875 4.350 0.003 0.000 0.282 139 T C -0.434 174.330 174.700 0.107 0.000 0.990 139 T CA -1.012 61.083 62.100 -0.009 0.000 0.960 139 T CB 1.464 70.306 68.868 -0.042 0.000 0.948 139 T HN 0.355 nan 8.240 nan 0.000 0.438 140 K N 2.446 122.863 120.400 0.027 0.000 2.352 140 K HA 0.716 5.039 4.320 0.003 0.000 0.240 140 K C -1.023 175.641 176.600 0.106 0.000 1.017 140 K CA -1.158 55.188 56.287 0.098 0.000 0.851 140 K CB 2.633 35.003 32.500 -0.216 0.000 1.261 140 K HN 0.655 nan 8.250 nan 0.000 0.451 141 M N 2.138 121.792 119.600 0.090 0.000 2.165 141 M HA 0.323 4.805 4.480 0.003 0.000 0.283 141 M C -2.039 174.488 176.300 0.378 0.000 0.978 141 M CA -0.667 54.614 55.300 -0.031 0.000 0.948 141 M CB 0.994 33.258 32.600 -0.561 0.000 1.599 141 M HN 0.464 nan 8.290 nan 0.000 0.450 142 Y N 3.720 124.100 120.300 0.134 0.000 2.352 142 Y HA 0.713 5.266 4.550 0.005 0.000 0.339 142 Y C -0.456 175.528 175.900 0.141 0.000 0.992 142 Y CA -1.291 56.937 58.100 0.213 0.000 1.100 142 Y CB 1.782 40.410 38.460 0.281 0.000 1.192 142 Y HN 0.405 nan 8.280 nan 0.000 0.458 143 V N 4.760 124.849 119.914 0.291 0.000 2.735 143 V HA 0.423 4.545 4.120 0.003 0.000 0.310 143 V C -0.107 176.086 176.094 0.165 0.000 1.061 143 V CA -1.172 61.227 62.300 0.164 0.000 0.913 143 V CB 2.179 34.047 31.823 0.074 0.000 1.005 143 V HN 0.594 nan 8.190 nan 0.000 0.428 144 M N 3.126 122.795 119.600 0.115 0.000 2.211 144 M HA 0.528 5.010 4.480 0.003 0.000 0.356 144 M C 0.148 176.487 176.300 0.066 0.000 1.216 144 M CA -0.111 55.252 55.300 0.104 0.000 1.134 144 M CB 1.014 33.659 32.600 0.075 0.000 1.564 144 M HN 0.808 nan 8.290 nan 0.000 0.463 145 A N 4.559 127.418 122.820 0.065 0.000 2.399 145 A HA 0.669 4.991 4.320 0.003 0.000 0.327 145 A C -0.811 176.796 177.584 0.038 0.000 1.367 145 A CA -0.560 51.496 52.037 0.031 0.000 0.842 145 A CB 0.525 19.533 19.000 0.013 0.000 1.142 145 A HN 0.586 nan 8.150 nan 0.000 0.495 146 V N 3.986 123.923 119.914 0.039 0.000 2.638 146 V HA 0.376 4.499 4.120 0.003 0.000 0.306 146 V C -2.545 173.582 176.094 0.055 0.000 1.052 146 V CA -1.947 60.383 62.300 0.050 0.000 0.885 146 V CB 2.322 34.183 31.823 0.064 0.000 0.999 146 V HN 0.688 nan 8.190 nan 0.000 0.424 147 P HA 0.003 nan 4.420 nan 0.000 0.263 147 P C 0.700 178.058 177.300 0.098 0.000 1.175 147 P CA 0.083 63.218 63.100 0.058 0.000 0.761 147 P CB 0.379 32.109 31.700 0.050 0.000 0.794 148 K N 2.885 123.348 120.400 0.104 0.000 2.281 148 K HA -0.179 4.143 4.320 0.003 0.000 0.203 148 K C 1.504 178.232 176.600 0.213 0.000 1.046 148 K CA 1.283 57.685 56.287 0.191 0.000 0.938 148 K CB -0.699 31.892 32.500 0.151 0.000 0.737 148 K HN 0.264 nan 8.250 nan 0.000 0.458 149 I N 2.624 123.274 120.570 0.133 0.000 2.353 149 I HA -0.162 4.010 4.170 0.003 0.000 0.248 149 I C 1.315 177.513 176.117 0.135 0.000 1.119 149 I CA 1.232 62.612 61.300 0.134 0.000 1.417 149 I CB -0.363 37.688 38.000 0.085 0.000 1.078 149 I HN 0.124 nan 8.210 nan 0.000 0.421 150 N N 0.490 119.253 118.700 0.106 0.000 2.188 150 N HA -0.130 4.613 4.740 0.003 0.000 0.184 150 N C 2.068 177.631 175.510 0.089 0.000 1.018 150 N CA 1.649 54.746 53.050 0.079 0.000 0.858 150 N CB -0.498 38.027 38.487 0.064 0.000 0.989 150 N HN 0.560 nan 8.380 nan 0.000 0.426 151 S N -0.196 115.599 115.700 0.159 0.000 2.387 151 S HA -0.120 4.352 4.470 0.003 0.000 0.226 151 S C 2.055 176.721 174.600 0.109 0.000 1.026 151 S CA 0.407 58.730 58.200 0.205 0.000 0.972 151 S CB -0.766 62.652 63.200 0.362 0.000 0.814 151 S HN 0.410 nan 8.310 nan 0.000 0.477 152 Y N 2.218 122.423 120.300 -0.158 0.000 2.145 152 Y HA 0.023 4.575 4.550 0.003 0.000 0.286 152 Y C 2.004 177.800 175.900 -0.174 0.000 1.145 152 Y CA 0.968 58.803 58.100 -0.443 0.000 1.148 152 Y CB -0.698 37.520 38.460 -0.403 0.000 0.981 152 Y HN 0.192 nan 8.280 nan 0.000 0.507 153 L N 0.441 121.537 121.223 -0.210 0.000 2.131 153 L HA -0.068 4.274 4.340 0.003 0.000 0.210 153 L C 2.663 179.432 176.870 -0.169 0.000 1.092 153 L CA 1.893 56.588 54.840 -0.241 0.000 0.759 153 L CB -1.619 40.398 42.059 -0.071 0.000 0.903 153 L HN 0.433 nan 8.230 nan 0.000 0.435 154 G N -1.476 107.272 108.800 -0.086 0.000 2.418 154 G HA2 -0.300 3.662 3.960 0.003 0.000 0.217 154 G HA3 -0.300 3.662 3.960 0.003 0.000 0.217 154 G C 1.590 176.463 174.900 -0.044 0.000 1.158 154 G CA 1.358 46.437 45.100 -0.035 0.000 0.771 154 G HN 0.473 nan 8.290 nan 0.000 0.545 155 T N -0.580 113.924 114.554 -0.085 0.000 2.867 155 T HA 0.051 4.404 4.350 0.003 0.000 0.268 155 T C 2.353 177.017 174.700 -0.060 0.000 1.057 155 T CA 1.007 63.074 62.100 -0.055 0.000 1.136 155 T CB -0.185 68.644 68.868 -0.066 0.000 0.874 155 T HN 0.272 nan 8.240 nan 0.000 0.466 156 I N 1.180 121.648 120.570 -0.171 0.000 2.235 156 I HA -0.035 4.137 4.170 0.003 0.000 0.241 156 I C 2.931 179.059 176.117 0.019 0.000 1.085 156 I CA 1.556 62.800 61.300 -0.093 0.000 1.378 156 I CB -0.402 37.465 38.000 -0.222 0.000 1.076 156 I HN 0.344 nan 8.210 nan 0.000 0.415 157 E N 1.504 121.690 120.200 -0.023 0.000 2.118 157 E HA -0.302 4.050 4.350 0.003 0.000 0.195 157 E C 2.373 178.988 176.600 0.025 0.000 0.992 157 E CA 1.326 57.729 56.400 0.005 0.000 0.804 157 E CB -0.031 29.664 29.700 -0.009 0.000 0.741 157 E HN 0.275 nan 8.360 nan 0.000 0.458 158 R N -0.482 120.039 120.500 0.034 0.000 2.070 158 R HA -0.229 4.114 4.340 0.003 0.000 0.233 158 R C 2.427 178.779 176.300 0.085 0.000 1.137 158 R CA 1.780 57.910 56.100 0.050 0.000 0.945 158 R CB -0.645 29.689 30.300 0.056 0.000 0.845 158 R HN 0.309 nan 8.270 nan 0.000 0.430 159 Y N 1.899 122.210 120.300 0.018 0.000 2.097 159 Y HA -0.208 4.344 4.550 0.003 0.000 0.282 159 Y C 2.094 178.055 175.900 0.102 0.000 1.152 159 Y CA 1.966 60.097 58.100 0.052 0.000 1.136 159 Y CB -0.215 38.258 38.460 0.023 0.000 0.975 159 Y HN 0.137 nan 8.280 nan 0.000 0.498 160 E N -0.482 119.640 120.200 -0.130 0.000 2.110 160 E HA -0.152 4.200 4.350 0.003 0.000 0.193 160 E C 2.186 178.736 176.600 -0.083 0.000 0.988 160 E CA 1.721 58.023 56.400 -0.164 0.000 0.804 160 E CB -0.618 29.090 29.700 0.014 0.000 0.745 160 E HN 0.531 nan 8.360 nan 0.000 0.458 161 T N 1.341 115.869 114.554 -0.043 0.000 2.777 161 T HA -0.076 4.276 4.350 0.003 0.000 0.266 161 T C 1.851 176.530 174.700 -0.037 0.000 1.040 161 T CA 0.903 62.987 62.100 -0.026 0.000 1.141 161 T CB -0.021 68.840 68.868 -0.013 0.000 0.868 161 T HN 0.044 nan 8.240 nan 0.000 0.444 162 M N 0.178 119.751 119.600 -0.045 0.000 2.175 162 M HA -0.001 4.481 4.480 0.003 0.000 0.264 162 M C 2.099 178.358 176.300 -0.069 0.000 1.063 162 M CA 1.301 56.576 55.300 -0.041 0.000 1.119 162 M CB -1.095 31.503 32.600 -0.003 0.000 1.377 162 M HN 0.319 nan 8.290 nan 0.000 0.415 163 Y N 1.152 121.291 120.300 -0.268 0.000 2.181 163 Y HA -0.185 4.367 4.550 0.003 0.000 0.288 163 Y C 2.365 178.168 175.900 -0.161 0.000 1.146 163 Y CA 2.008 59.952 58.100 -0.260 0.000 1.164 163 Y CB -0.237 37.967 38.460 -0.425 0.000 0.982 163 Y HN 0.222 nan 8.280 nan 0.000 0.515 164 A N -0.137 122.684 122.820 0.001 0.000 1.933 164 A HA -0.181 4.141 4.320 0.003 0.000 0.218 164 A C 1.852 179.374 177.584 -0.104 0.000 1.175 164 A CA 2.007 54.019 52.037 -0.041 0.000 0.628 164 A CB -0.662 18.329 19.000 -0.016 0.000 0.814 164 A HN 0.524 nan 8.150 nan 0.000 0.444 165 D N -0.668 119.674 120.400 -0.097 0.000 2.162 165 D HA 0.020 4.662 4.640 0.003 0.000 0.203 165 D C -0.011 176.218 176.300 -0.120 0.000 0.967 165 D CA 1.120 55.067 54.000 -0.089 0.000 0.840 165 D CB 0.149 40.911 40.800 -0.063 0.000 0.972 165 D HN 0.398 nan 8.370 nan 0.000 0.482 166 D N -1.879 118.422 120.400 -0.166 0.000 2.419 166 D HA 0.101 4.743 4.640 0.003 0.000 0.219 166 D C -2.293 173.833 176.300 -0.291 0.000 1.349 166 D CA -1.365 52.524 54.000 -0.184 0.000 0.964 166 D CB 2.012 42.757 40.800 -0.093 0.000 1.463 166 D HN -0.254 nan 8.370 nan 0.000 0.573 167 P HA -0.052 nan 4.420 nan 0.000 0.218 167 P C 1.548 178.722 177.300 -0.210 0.000 1.148 167 P CA 0.854 63.516 63.100 -0.730 0.000 0.822 167 P CB 0.274 31.544 31.700 -0.716 0.000 0.784 168 M N -2.016 117.515 119.600 -0.116 0.000 2.506 168 M HA -0.024 4.458 4.480 0.003 0.000 0.260 168 M C 0.930 177.264 176.300 0.056 0.000 1.104 168 M CA 1.384 56.679 55.300 -0.008 0.000 1.112 168 M CB -0.082 32.511 32.600 -0.012 0.000 1.401 168 M HN -0.146 nan 8.290 nan 0.000 0.473 169 T N 0.248 114.824 114.554 0.037 0.000 3.037 169 T HA 0.329 4.681 4.350 0.003 0.000 0.252 169 T C 0.598 175.365 174.700 0.110 0.000 1.073 169 T CA 0.359 62.512 62.100 0.088 0.000 1.091 169 T CB -0.008 68.886 68.868 0.044 0.000 0.935 169 T HN 0.390 nan 8.240 nan 0.000 0.488 170 A N 2.268 125.148 122.820 0.099 0.000 2.440 170 A HA 0.569 4.891 4.320 0.003 0.000 0.251 170 A C 0.151 177.951 177.584 0.361 0.000 1.089 170 A CA -0.015 52.130 52.037 0.179 0.000 0.779 170 A CB 0.161 19.209 19.000 0.080 0.000 1.022 170 A HN 0.391 nan 8.150 nan 0.000 0.492 171 R N 1.532 122.274 120.500 0.404 0.000 2.515 171 R HA 0.507 4.849 4.340 0.003 0.000 0.291 171 R C -0.395 176.067 176.300 0.270 0.000 1.046 171 R CA -0.452 55.844 56.100 0.327 0.000 0.914 171 R CB 2.112 32.530 30.300 0.197 0.000 1.191 171 R HN 0.889 nan 8.270 nan 0.000 0.435 172 A N 1.784 124.552 122.820 -0.086 0.000 2.425 172 A HA 0.251 4.573 4.320 0.003 0.000 0.242 172 A C 0.061 177.595 177.584 -0.084 0.000 1.077 172 A CA 0.151 51.992 52.037 -0.327 0.000 0.781 172 A CB 0.388 18.933 19.000 -0.758 0.000 1.020 172 A HN 0.589 nan 8.150 nan 0.000 0.494 173 T N 4.340 118.870 114.554 -0.040 0.000 2.739 173 T HA 0.413 4.766 4.350 0.003 0.000 0.298 173 T C -2.357 172.353 174.700 0.017 0.000 0.929 173 T CA -0.464 61.648 62.100 0.021 0.000 1.014 173 T CB 0.185 69.088 68.868 0.059 0.000 0.914 173 T HN 0.466 nan 8.240 nan 0.000 0.509 174 P HA 0.064 nan 4.420 nan 0.000 0.262 174 P C 0.921 178.263 177.300 0.069 0.000 1.182 174 P CA -0.130 62.985 63.100 0.026 0.000 0.761 174 P CB 0.657 32.372 31.700 0.026 0.000 0.795 175 K N 2.445 122.890 120.400 0.076 0.000 2.113 175 K HA -0.253 4.069 4.320 0.003 0.000 0.208 175 K C 1.733 178.403 176.600 0.116 0.000 1.047 175 K CA 1.371 57.727 56.287 0.115 0.000 0.928 175 K CB 0.009 32.551 32.500 0.070 0.000 0.716 175 K HN 0.412 nan 8.250 nan 0.000 0.446 176 Q N -0.341 119.501 119.800 0.070 0.000 2.170 176 Q HA -0.120 4.222 4.340 0.003 0.000 0.203 176 Q C 2.018 178.058 176.000 0.066 0.000 0.976 176 Q CA 1.443 57.279 55.803 0.055 0.000 0.858 176 Q CB -0.184 28.573 28.738 0.031 0.000 0.907 176 Q HN 0.419 nan 8.270 nan 0.000 0.433 177 A N 0.438 123.306 122.820 0.080 0.000 1.972 177 A HA -0.214 4.108 4.320 0.003 0.000 0.219 177 A C 1.992 179.636 177.584 0.100 0.000 1.169 177 A CA 1.705 53.788 52.037 0.077 0.000 0.635 177 A CB -0.658 18.389 19.000 0.078 0.000 0.810 177 A HN 0.469 nan 8.150 nan 0.000 0.446 178 H N -0.267 118.831 119.070 0.048 0.000 2.329 178 H HA -0.069 4.489 4.556 0.004 0.000 0.306 178 H C 1.195 176.545 175.328 0.037 0.000 1.062 178 H CA 1.468 57.551 56.048 0.059 0.000 1.364 178 H CB -0.137 29.691 29.762 0.108 0.000 1.409 178 H HN 0.350 nan 8.280 nan 0.000 0.519 179 D N 1.166 121.645 120.400 0.133 0.000 2.144 179 D HA -0.126 4.516 4.640 0.003 0.000 0.199 179 D C 2.402 178.678 176.300 -0.040 0.000 0.984 179 D CA 0.544 54.566 54.000 0.036 0.000 0.834 179 D CB 0.042 40.887 40.800 0.075 0.000 0.955 179 D HN 0.352 nan 8.370 nan 0.000 0.465 180 I N 0.784 121.342 120.570 -0.019 0.000 2.286 180 I HA -0.173 3.999 4.170 0.003 0.000 0.248 180 I C 2.488 178.577 176.117 -0.046 0.000 1.115 180 I CA 0.629 61.915 61.300 -0.023 0.000 1.392 180 I CB -1.060 36.937 38.000 -0.005 0.000 1.065 180 I HN -0.077 nan 8.210 nan 0.000 0.418 181 V N 0.323 120.194 119.914 -0.072 0.000 2.358 181 V HA -0.192 3.930 4.120 0.003 0.000 0.246 181 V C 2.683 178.713 176.094 -0.105 0.000 1.047 181 V CA 1.069 63.321 62.300 -0.081 0.000 1.035 181 V CB -0.575 31.195 31.823 -0.088 0.000 0.658 181 V HN 0.172 nan 8.190 nan 0.000 0.452 182 V N 0.168 119.980 119.914 -0.170 0.000 2.332 182 V HA -0.328 3.794 4.120 0.003 0.000 0.248 182 V C 2.457 178.503 176.094 -0.079 0.000 1.055 182 V CA 2.512 64.724 62.300 -0.146 0.000 1.038 182 V CB -0.654 31.058 31.823 -0.184 0.000 0.651 182 V HN 0.581 nan 8.190 nan 0.000 0.450 183 K N -0.038 120.324 120.400 -0.063 0.000 2.057 183 K HA -0.166 4.156 4.320 0.003 0.000 0.206 183 K C 1.946 178.527 176.600 -0.033 0.000 1.050 183 K CA 1.675 57.938 56.287 -0.039 0.000 0.935 183 K CB -0.077 32.406 32.500 -0.029 0.000 0.715 183 K HN 0.468 nan 8.250 nan 0.000 0.439 184 N N 1.029 119.709 118.700 -0.033 0.000 2.207 184 N HA -0.122 4.620 4.740 0.003 0.000 0.182 184 N C 1.676 177.170 175.510 -0.026 0.000 1.020 184 N CA 0.554 53.590 53.050 -0.024 0.000 0.858 184 N CB -0.456 38.020 38.487 -0.018 0.000 0.991 184 N HN 0.046 nan 8.380 nan 0.000 0.427 185 L N 1.857 123.059 121.223 -0.036 0.000 1.991 185 L HA -0.157 4.185 4.340 0.003 0.000 0.221 185 L C -0.852 175.993 176.870 -0.041 0.000 1.079 185 L CA 2.299 57.117 54.840 -0.038 0.000 0.778 185 L CB -1.569 40.462 42.059 -0.046 0.000 0.893 185 L HN 0.112 nan 8.230 nan 0.000 0.437 186 P HA -0.159 nan 4.420 nan 0.000 0.215 186 P C 1.673 178.949 177.300 -0.041 0.000 1.163 186 P CA 2.342 65.410 63.100 -0.055 0.000 0.894 186 P CB -0.198 31.472 31.700 -0.050 0.000 0.791 187 T N -0.946 113.593 114.554 -0.025 0.000 2.746 187 T HA -0.116 4.236 4.350 0.003 0.000 0.267 187 T C 1.622 176.322 174.700 0.001 0.000 1.039 187 T CA 1.426 63.521 62.100 -0.010 0.000 1.142 187 T CB -0.997 67.867 68.868 -0.006 0.000 0.866 187 T HN 0.083 nan 8.240 nan 0.000 0.444 188 N N 1.314 120.012 118.700 -0.003 0.000 2.104 188 N HA 0.005 4.747 4.740 0.003 0.000 0.190 188 N C 1.790 177.309 175.510 0.015 0.000 1.024 188 N CA 0.840 53.895 53.050 0.009 0.000 0.853 188 N CB -0.571 37.916 38.487 0.001 0.000 1.008 188 N HN 0.346 nan 8.380 nan 0.000 0.424 189 L N 0.447 121.664 121.223 -0.010 0.000 2.131 189 L HA -0.133 4.209 4.340 0.003 0.000 0.210 189 L C 2.286 179.180 176.870 0.040 0.000 1.092 189 L CA 1.047 55.878 54.840 -0.015 0.000 0.759 189 L CB -0.344 41.671 42.059 -0.074 0.000 0.903 189 L HN 0.134 nan 8.230 nan 0.000 0.435 190 E N 0.264 120.486 120.200 0.038 0.000 2.072 190 E HA -0.152 4.200 4.350 0.003 0.000 0.191 190 E C 2.017 178.690 176.600 0.123 0.000 0.985 190 E CA 1.791 58.251 56.400 0.100 0.000 0.801 190 E CB -0.220 29.516 29.700 0.059 0.000 0.750 190 E HN 0.236 nan 8.360 nan 0.000 0.452 191 T N 1.105 115.707 114.554 0.080 0.000 2.746 191 T HA -0.102 4.250 4.350 0.003 0.000 0.267 191 T C 1.860 176.628 174.700 0.114 0.000 1.039 191 T CA 1.413 63.559 62.100 0.076 0.000 1.142 191 T CB -0.253 68.649 68.868 0.056 0.000 0.866 191 T HN 0.131 nan 8.240 nan 0.000 0.444 192 L N -0.034 121.275 121.223 0.144 0.000 2.093 192 L HA -0.097 4.245 4.340 0.003 0.000 0.208 192 L C 2.575 179.628 176.870 0.305 0.000 1.085 192 L CA 1.415 56.395 54.840 0.233 0.000 0.755 192 L CB -0.678 41.487 42.059 0.176 0.000 0.904 192 L HN 0.472 nan 8.230 nan 0.000 0.435 193 H N 1.076 120.230 119.070 0.142 0.000 2.352 193 H HA -0.187 4.371 4.556 0.003 0.000 0.299 193 H C 2.069 177.472 175.328 0.125 0.000 1.097 193 H CA 1.557 57.695 56.048 0.150 0.000 1.311 193 H CB 0.287 30.118 29.762 0.114 0.000 1.377 193 H HN 0.278 nan 8.280 nan 0.000 0.504 194 K N -0.088 120.314 120.400 0.005 0.000 2.209 194 K HA -0.098 4.224 4.320 0.003 0.000 0.204 194 K C 2.332 178.912 176.600 -0.033 0.000 1.048 194 K CA 1.590 57.824 56.287 -0.088 0.000 0.940 194 K CB -0.058 32.425 32.500 -0.028 0.000 0.729 194 K HN 0.474 nan 8.250 nan 0.000 0.451 195 T N -2.187 112.390 114.554 0.038 0.000 2.915 195 T HA -0.034 4.318 4.350 0.003 0.000 0.269 195 T C 1.670 176.370 174.700 -0.001 0.000 1.071 195 T CA 1.054 63.168 62.100 0.024 0.000 1.132 195 T CB -0.392 68.504 68.868 0.047 0.000 0.878 195 T HN 0.382 nan 8.240 nan 0.000 0.479 196 G N 1.006 109.826 108.800 0.032 0.000 2.175 196 G HA2 -0.278 3.684 3.960 0.003 0.000 0.265 196 G HA3 -0.278 3.684 3.960 0.003 0.000 0.265 196 G C 0.741 175.627 174.900 -0.024 0.000 0.979 196 G CA 0.543 45.657 45.100 0.024 0.000 0.663 196 G HN 0.564 nan 8.290 nan 0.000 0.533 197 L N -1.347 119.808 121.223 -0.113 0.000 2.141 197 L HA 0.202 4.544 4.340 0.003 0.000 0.209 197 L C 1.094 177.676 176.870 -0.480 0.000 1.094 197 L CA 0.742 55.360 54.840 -0.370 0.000 0.763 197 L CB -0.124 41.546 42.059 -0.648 0.000 0.908 197 L HN 0.254 nan 8.230 nan 0.000 0.437 198 F N -0.722 119.261 119.950 0.056 0.000 2.405 198 F HA 0.098 4.627 4.527 0.004 0.000 0.355 198 F C 1.594 177.437 175.800 0.070 0.000 1.121 198 F CA -0.421 57.615 58.000 0.060 0.000 1.112 198 F CB 1.054 40.108 39.000 0.090 0.000 1.126 198 F HN -0.106 nan 8.300 nan 0.000 0.481 199 S N -0.037 115.764 115.700 0.169 0.000 2.419 199 S HA -0.135 4.337 4.470 0.003 0.000 0.235 199 S C 0.194 174.891 174.600 0.161 0.000 1.019 199 S CA 1.184 59.456 58.200 0.121 0.000 0.982 199 S CB -0.150 63.090 63.200 0.066 0.000 0.789 199 S HN 0.667 nan 8.310 nan 0.000 0.490 200 D N -0.641 119.895 120.400 0.227 0.000 2.977 200 D HA 0.477 5.119 4.640 0.003 0.000 0.220 200 D C -1.649 174.825 176.300 0.289 0.000 1.267 200 D CA -0.474 53.661 54.000 0.224 0.000 0.884 200 D CB 1.405 42.339 40.800 0.223 0.000 1.667 200 D HN 0.239 nan 8.370 nan 0.000 0.536 201 I N 3.653 124.358 120.570 0.224 0.000 2.382 201 I HA 0.450 4.622 4.170 0.003 0.000 0.286 201 I C 0.251 176.495 176.117 0.212 0.000 1.002 201 I CA -0.639 60.794 61.300 0.222 0.000 1.135 201 I CB 1.423 39.536 38.000 0.189 0.000 1.288 201 I HN 0.076 nan 8.210 nan 0.000 0.448 202 R N 6.179 126.784 120.500 0.176 0.000 2.778 202 R HA 0.789 5.131 4.340 0.003 0.000 0.277 202 R C -1.267 175.057 176.300 0.039 0.000 0.977 202 R CA -0.966 55.127 56.100 -0.011 0.000 0.950 202 R CB 2.565 32.614 30.300 -0.418 0.000 1.165 202 R HN 0.472 nan 8.270 nan 0.000 0.474 203 L N 2.338 123.530 121.223 -0.051 0.000 2.362 203 L HA 0.525 4.867 4.340 0.003 0.000 0.275 203 L C -1.275 175.498 176.870 -0.163 0.000 0.998 203 L CA -0.799 54.030 54.840 -0.018 0.000 0.820 203 L CB 1.294 43.345 42.059 -0.013 0.000 1.270 203 L HN 0.512 nan 8.230 nan 0.000 0.415 204 Y N 1.218 121.514 120.300 -0.007 0.000 2.462 204 Y HA 0.327 4.878 4.550 0.003 0.000 0.346 204 Y C 0.194 176.095 175.900 0.001 0.000 0.976 204 Y CA -0.936 57.156 58.100 -0.013 0.000 1.044 204 Y CB 1.959 40.408 38.460 -0.018 0.000 1.230 204 Y HN 0.654 nan 8.280 nan 0.000 0.455 205 N N 0.487 119.285 118.700 0.163 0.000 2.448 205 N HA 0.243 4.985 4.740 0.003 0.000 0.274 205 N C 0.820 176.389 175.510 0.098 0.000 1.239 205 N CA -0.852 52.258 53.050 0.099 0.000 0.982 205 N CB 0.557 39.080 38.487 0.061 0.000 1.199 205 N HN 0.663 nan 8.380 nan 0.000 0.576 206 R N -0.803 119.736 120.500 0.065 0.000 2.211 206 R HA -0.138 4.204 4.340 0.003 0.000 0.240 206 R C 0.239 176.563 176.300 0.040 0.000 1.144 206 R CA 1.513 57.642 56.100 0.048 0.000 0.992 206 R CB -0.031 30.291 30.300 0.038 0.000 0.869 206 R HN 0.652 nan 8.270 nan 0.000 0.462 207 E N -1.453 118.776 120.200 0.048 0.000 2.479 207 E HA 0.162 4.514 4.350 0.003 0.000 0.193 207 E C 0.834 177.467 176.600 0.055 0.000 1.049 207 E CA 0.705 57.130 56.400 0.041 0.000 0.870 207 E CB 0.927 30.649 29.700 0.036 0.000 0.944 207 E HN 0.529 nan 8.360 nan 0.000 0.492 208 G N -0.068 108.786 108.800 0.091 0.000 2.176 208 G HA2 -0.257 3.705 3.960 0.003 0.000 0.232 208 G HA3 -0.257 3.705 3.960 0.003 0.000 0.232 208 G C 0.200 175.258 174.900 0.263 0.000 0.986 208 G CA 0.093 45.270 45.100 0.128 0.000 0.643 208 G HN 0.162 nan 8.290 nan 0.000 0.522 209 V N 1.818 121.840 119.914 0.179 0.000 2.508 209 V HA 0.274 4.396 4.120 0.003 0.000 0.281 209 V C 1.126 177.241 176.094 0.034 0.000 1.041 209 V CA -0.048 62.317 62.300 0.107 0.000 1.016 209 V CB 1.549 33.399 31.823 0.045 0.000 0.984 209 V HN 0.362 nan 8.190 nan 0.000 0.478 210 K N 4.748 125.069 120.400 -0.132 0.000 2.363 210 K HA 0.234 4.557 4.320 0.003 0.000 0.289 210 K C 0.565 177.002 176.600 -0.272 0.000 1.063 210 K CA -0.234 55.738 56.287 -0.524 0.000 0.967 210 K CB 0.402 32.592 32.500 -0.517 0.000 0.987 210 K HN 0.657 nan 8.250 nan 0.000 0.473 211 L N 4.439 125.525 121.223 -0.228 0.000 2.416 211 L HA 0.117 4.459 4.340 0.003 0.000 0.216 211 L C 0.252 177.115 176.870 -0.010 0.000 1.098 211 L CA -0.028 54.762 54.840 -0.083 0.000 0.840 211 L CB -0.048 41.990 42.059 -0.036 0.000 0.981 211 L HN 0.611 nan 8.230 nan 0.000 0.462 212 Y N -0.742 119.424 120.300 -0.223 0.000 2.592 212 Y HA 0.511 5.063 4.550 0.003 0.000 0.334 212 Y C -1.211 174.563 175.900 -0.210 0.000 1.136 212 Y CA -1.228 56.765 58.100 -0.179 0.000 1.042 212 Y CB 1.919 40.294 38.460 -0.142 0.000 1.325 212 Y HN -0.244 nan 8.280 nan 0.000 0.457 213 S N 2.649 117.769 115.700 -0.966 0.000 2.706 213 S HA 0.308 4.780 4.470 0.003 0.000 0.270 213 S C 0.226 174.289 174.600 -0.895 0.000 1.163 213 S CA -0.034 57.753 58.200 -0.689 0.000 1.042 213 S CB 0.531 63.512 63.200 -0.364 0.000 1.079 213 S HN 1.124 nan 8.310 nan 0.000 0.474 214 S N 4.744 120.062 115.700 -0.636 0.000 2.419 214 S HA -0.121 4.351 4.470 0.003 0.000 0.233 214 S C 1.788 176.307 174.600 -0.135 0.000 1.016 214 S CA 1.179 59.185 58.200 -0.323 0.000 0.974 214 S CB -0.577 62.625 63.200 0.004 0.000 0.786 214 S HN 0.744 nan 8.310 nan 0.000 0.492 215 L N 2.030 123.194 121.223 -0.098 0.000 2.046 215 L HA 0.012 4.354 4.340 0.003 0.000 0.208 215 L C 2.299 179.128 176.870 -0.068 0.000 1.077 215 L CA 1.860 56.681 54.840 -0.033 0.000 0.747 215 L CB -0.770 41.290 42.059 0.000 0.000 0.896 215 L HN 0.340 nan 8.230 nan 0.000 0.432 216 E N -1.028 119.088 120.200 -0.140 0.000 2.158 216 E HA -0.039 4.313 4.350 0.003 0.000 0.191 216 E C 0.298 176.826 176.600 -0.120 0.000 0.982 216 E CA 1.140 57.465 56.400 -0.125 0.000 0.823 216 E CB -0.066 29.542 29.700 -0.153 0.000 0.766 216 E HN 0.595 nan 8.360 nan 0.000 0.468 217 T N -1.175 113.270 114.554 -0.181 0.000 3.410 217 T HA 0.204 4.556 4.350 0.003 0.000 0.328 217 T C -2.205 172.463 174.700 -0.053 0.000 1.567 217 T CA -1.737 60.295 62.100 -0.113 0.000 1.626 217 T CB 1.206 69.996 68.868 -0.130 0.000 0.939 217 T HN -0.169 nan 8.240 nan 0.000 0.656 218 P HA -0.113 nan 4.420 nan 0.000 0.223 218 P C 1.356 178.791 177.300 0.226 0.000 1.144 218 P CA 0.866 64.055 63.100 0.149 0.000 0.783 218 P CB 0.097 31.860 31.700 0.106 0.000 0.771 219 S N -1.687 114.096 115.700 0.140 0.000 2.575 219 S HA 0.162 4.634 4.470 0.003 0.000 0.215 219 S C 0.787 175.487 174.600 0.166 0.000 0.966 219 S CA -0.435 57.851 58.200 0.143 0.000 0.911 219 S CB -0.678 62.569 63.200 0.079 0.000 0.780 219 S HN 0.025 nan 8.310 nan 0.000 0.514 220 I N 2.080 122.756 120.570 0.177 0.000 2.354 220 I HA 0.333 4.505 4.170 0.003 0.000 0.292 220 I C 0.333 176.578 176.117 0.213 0.000 0.989 220 I CA -0.586 60.825 61.300 0.185 0.000 1.188 220 I CB 1.836 39.952 38.000 0.193 0.000 1.342 220 I HN 0.122 nan 8.210 nan 0.000 0.457 221 S N 6.740 122.514 115.700 0.123 0.000 2.580 221 S HA 0.301 4.773 4.470 0.003 0.000 0.274 221 S C -1.724 172.707 174.600 -0.282 0.000 1.329 221 S CA -1.091 57.115 58.200 0.009 0.000 1.036 221 S CB 1.127 64.361 63.200 0.058 0.000 0.919 221 S HN 0.373 nan 8.310 nan 0.000 0.515 222 P HA 0.067 nan 4.420 nan 0.000 0.227 222 P C 1.210 178.233 177.300 -0.461 0.000 1.161 222 P CA 0.433 62.976 63.100 -0.928 0.000 0.788 222 P CB 0.131 31.419 31.700 -0.686 0.000 0.822 223 K N 0.846 121.100 120.400 -0.243 0.000 1.988 223 K HA -0.261 4.061 4.320 0.003 0.000 0.221 223 K C 1.772 178.295 176.600 -0.127 0.000 1.053 223 K CA 2.001 58.203 56.287 -0.141 0.000 0.959 223 K CB -0.318 32.140 32.500 -0.070 0.000 0.728 223 K HN -0.096 nan 8.250 nan 0.000 0.447 224 E N -0.049 120.088 120.200 -0.105 0.000 2.097 224 E HA -0.158 4.194 4.350 0.003 0.000 0.196 224 E C 2.021 178.570 176.600 -0.084 0.000 1.000 224 E CA 1.988 58.344 56.400 -0.074 0.000 0.804 224 E CB -0.573 29.100 29.700 -0.046 0.000 0.740 224 E HN 0.393 nan 8.360 nan 0.000 0.454 225 T N 0.930 115.407 114.554 -0.128 0.000 2.746 225 T HA -0.136 4.216 4.350 0.003 0.000 0.267 225 T C 1.711 176.350 174.700 -0.102 0.000 1.039 225 T CA 1.122 63.156 62.100 -0.109 0.000 1.142 225 T CB -0.274 68.507 68.868 -0.144 0.000 0.866 225 T HN 0.047 nan 8.240 nan 0.000 0.444 226 L N 1.441 122.582 121.223 -0.137 0.000 2.072 226 L HA 0.031 4.373 4.340 0.003 0.000 0.205 226 L C 2.238 179.072 176.870 -0.061 0.000 1.079 226 L CA 1.734 56.516 54.840 -0.096 0.000 0.752 226 L CB -0.719 41.272 42.059 -0.113 0.000 0.906 226 L HN 0.242 nan 8.230 nan 0.000 0.436 227 E N -0.344 119.819 120.200 -0.062 0.000 2.110 227 E HA -0.294 4.058 4.350 0.003 0.000 0.193 227 E C 2.097 178.680 176.600 -0.029 0.000 0.988 227 E CA 1.380 57.756 56.400 -0.041 0.000 0.804 227 E CB -0.212 29.464 29.700 -0.039 0.000 0.745 227 E HN 0.486 nan 8.360 nan 0.000 0.458 228 K N 1.036 121.418 120.400 -0.031 0.000 2.097 228 K HA -0.235 4.088 4.320 0.003 0.000 0.206 228 K C 2.098 178.691 176.600 -0.011 0.000 1.049 228 K CA 1.500 57.776 56.287 -0.019 0.000 0.933 228 K CB 0.108 32.596 32.500 -0.020 0.000 0.717 228 K HN -0.099 nan 8.250 nan 0.000 0.442 229 E N 0.766 120.958 120.200 -0.014 0.000 2.112 229 E HA -0.057 4.296 4.350 0.003 0.000 0.190 229 E C 1.906 178.509 176.600 0.006 0.000 0.979 229 E CA 0.845 57.244 56.400 -0.002 0.000 0.814 229 E CB -0.116 29.583 29.700 -0.002 0.000 0.762 229 E HN 0.316 nan 8.360 nan 0.000 0.460 230 L N 0.657 121.879 121.223 -0.001 0.000 2.083 230 L HA -0.149 4.193 4.340 0.003 0.000 0.209 230 L C 1.519 178.397 176.870 0.013 0.000 1.083 230 L CA 1.169 56.013 54.840 0.006 0.000 0.752 230 L CB -0.300 41.753 42.059 -0.010 0.000 0.899 230 L HN 0.173 nan 8.230 nan 0.000 0.433 231 N N -0.323 118.380 118.700 0.004 0.000 2.336 231 N HA -0.009 4.734 4.740 0.003 0.000 0.189 231 N C 0.587 176.102 175.510 0.007 0.000 1.113 231 N CA 0.005 53.058 53.050 0.005 0.000 0.858 231 N CB 0.077 38.562 38.487 -0.003 0.000 0.970 231 N HN 0.251 nan 8.380 nan 0.000 0.471 232 R N 2.021 122.526 120.500 0.009 0.000 2.583 232 R HA -0.038 4.304 4.340 0.003 0.000 0.274 232 R C -0.259 176.049 176.300 0.013 0.000 0.998 232 R CA 0.206 56.312 56.100 0.009 0.000 1.081 232 R CB 0.447 30.753 30.300 0.011 0.000 0.940 232 R HN -0.253 nan 8.270 nan 0.000 0.413 233 K N 4.026 124.432 120.400 0.010 0.000 2.312 233 K HA 0.147 4.469 4.320 0.003 0.000 0.287 233 K C -0.656 175.952 176.600 0.012 0.000 1.062 233 K CA -0.328 55.965 56.287 0.010 0.000 0.934 233 K CB 1.464 33.967 32.500 0.006 0.000 1.027 233 K HN 0.333 nan 8.250 nan 0.000 0.478 234 V N 2.755 122.678 119.914 0.016 0.000 2.546 234 V HA 0.082 4.204 4.120 0.003 0.000 0.284 234 V C 1.021 177.122 176.094 0.012 0.000 1.050 234 V CA -0.544 61.766 62.300 0.016 0.000 0.981 234 V CB 1.284 33.120 31.823 0.023 0.000 0.990 234 V HN 0.889 nan 8.190 nan 0.000 0.474 235 S N 3.815 119.520 115.700 0.009 0.000 2.626 235 S HA 0.292 4.764 4.470 0.003 0.000 0.257 235 S C 1.520 176.123 174.600 0.005 0.000 1.288 235 S CA 0.045 58.249 58.200 0.006 0.000 0.980 235 S CB 0.912 64.115 63.200 0.005 0.000 0.975 235 S HN 0.986 nan 8.310 nan 0.000 0.577 236 G N 0.469 109.270 108.800 0.002 0.000 2.446 236 G HA2 -0.080 3.882 3.960 0.003 0.000 0.217 236 G HA3 -0.080 3.882 3.960 0.003 0.000 0.217 236 G C 0.715 175.615 174.900 -0.001 0.000 1.168 236 G CA 0.537 45.637 45.100 -0.001 0.000 0.771 236 G HN 0.680 nan 8.290 nan 0.000 0.551 237 K N -0.731 119.669 120.400 0.000 0.000 2.332 237 K HA 0.279 4.601 4.320 0.003 0.000 0.246 237 K C 1.061 177.663 176.600 0.004 0.000 1.066 237 K CA 0.280 56.568 56.287 0.001 0.000 0.898 237 K CB 0.336 32.836 32.500 0.001 0.000 1.192 237 K HN 0.325 nan 8.250 nan 0.000 0.509 238 E N -0.799 119.403 120.200 0.004 0.000 4.724 238 E HA -0.318 4.034 4.350 0.003 0.000 0.169 238 E C 1.223 177.827 176.600 0.007 0.000 1.223 238 E CA 1.803 58.207 56.400 0.007 0.000 2.386 238 E CB -1.211 28.495 29.700 0.010 0.000 1.790 238 E HN 0.660 nan 8.360 nan 0.000 0.449 239 I N -0.755 119.819 120.570 0.007 0.000 3.228 239 I HA 0.052 4.224 4.170 0.003 0.000 0.279 239 I C 2.572 178.689 176.117 -0.001 0.000 1.221 239 I CA 1.062 62.366 61.300 0.006 0.000 1.458 239 I CB -0.389 37.617 38.000 0.010 0.000 1.105 239 I HN 0.233 nan 8.210 nan 0.000 0.445 240 Q N 2.339 122.137 119.800 -0.003 0.000 2.062 240 Q HA -0.175 4.167 4.340 0.003 0.000 0.209 240 Q C -0.452 175.543 176.000 -0.008 0.000 0.996 240 Q CA 2.812 58.610 55.803 -0.009 0.000 0.859 240 Q CB -1.036 27.697 28.738 -0.008 0.000 0.920 240 Q HN 0.370 nan 8.270 nan 0.000 0.415 241 P HA -0.105 nan 4.420 nan 0.000 0.216 241 P C 1.033 178.331 177.300 -0.004 0.000 1.150 241 P CA 1.803 64.901 63.100 -0.003 0.000 0.837 241 P CB -0.129 31.570 31.700 -0.001 0.000 0.786 242 T N -0.385 114.166 114.554 -0.004 0.000 2.777 242 T HA -0.065 4.287 4.350 0.003 0.000 0.266 242 T C 1.718 176.412 174.700 -0.010 0.000 1.040 242 T CA 1.016 63.112 62.100 -0.006 0.000 1.141 242 T CB -0.890 67.975 68.868 -0.005 0.000 0.868 242 T HN 0.054 nan 8.240 nan 0.000 0.444 243 L N 0.731 121.946 121.223 -0.014 0.000 2.083 243 L HA -0.110 4.232 4.340 0.003 0.000 0.209 243 L C 2.691 179.548 176.870 -0.020 0.000 1.083 243 L CA 1.432 56.257 54.840 -0.024 0.000 0.752 243 L CB -0.602 41.437 42.059 -0.033 0.000 0.899 243 L HN 0.358 nan 8.230 nan 0.000 0.433 244 E N -0.063 120.129 120.200 -0.014 0.000 2.072 244 E HA -0.186 4.166 4.350 0.003 0.000 0.191 244 E C 2.344 178.950 176.600 0.009 0.000 0.985 244 E CA 0.830 57.227 56.400 -0.005 0.000 0.801 244 E CB -0.051 29.646 29.700 -0.005 0.000 0.750 244 E HN 0.427 nan 8.360 nan 0.000 0.452 245 R N 0.502 121.006 120.500 0.007 0.000 2.096 245 R HA -0.087 4.255 4.340 0.003 0.000 0.235 245 R C 2.417 178.731 176.300 0.023 0.000 1.127 245 R CA 1.049 57.156 56.100 0.011 0.000 0.968 245 R CB -0.282 30.020 30.300 0.004 0.000 0.861 245 R HN 0.209 nan 8.270 nan 0.000 0.440 246 I N 0.546 121.129 120.570 0.022 0.000 2.252 246 I HA -0.254 3.918 4.170 0.003 0.000 0.245 246 I C 2.624 178.798 176.117 0.094 0.000 1.102 246 I CA 1.251 62.577 61.300 0.043 0.000 1.385 246 I CB -0.344 37.669 38.000 0.022 0.000 1.064 246 I HN 0.280 nan 8.210 nan 0.000 0.414 247 E N 1.005 121.257 120.200 0.086 0.000 2.058 247 E HA -0.333 4.019 4.350 0.003 0.000 0.194 247 E C 2.222 178.935 176.600 0.188 0.000 0.997 247 E CA 1.636 58.141 56.400 0.175 0.000 0.801 247 E CB -0.099 29.637 29.700 0.060 0.000 0.746 247 E HN 0.468 nan 8.360 nan 0.000 0.450 248 Q N 0.155 120.012 119.800 0.095 0.000 2.077 248 Q HA -0.219 4.123 4.340 0.003 0.000 0.206 248 Q C 2.065 178.093 176.000 0.046 0.000 0.989 248 Q CA 1.665 57.506 55.803 0.063 0.000 0.853 248 Q CB 0.081 28.839 28.738 0.033 0.000 0.907 248 Q HN 0.039 nan 8.270 nan 0.000 0.418 249 K N 0.090 120.515 120.400 0.042 0.000 2.057 249 K HA -0.081 4.241 4.320 0.003 0.000 0.206 249 K C 2.036 178.633 176.600 -0.006 0.000 1.050 249 K CA 1.376 57.672 56.287 0.015 0.000 0.935 249 K CB -0.256 32.253 32.500 0.015 0.000 0.715 249 K HN 0.405 nan 8.250 nan 0.000 0.439 250 M N 0.430 120.062 119.600 0.053 0.000 2.296 250 M HA -0.117 4.365 4.480 0.003 0.000 0.265 250 M C 2.142 178.349 176.300 -0.154 0.000 1.064 250 M CA 0.886 56.189 55.300 0.006 0.000 1.109 250 M CB -0.122 32.600 32.600 0.204 0.000 1.396 250 M HN -0.162 nan 8.290 nan 0.000 0.430 251 V N 0.388 120.265 119.914 -0.062 0.000 2.323 251 V HA -0.234 3.888 4.120 0.003 0.000 0.244 251 V C 2.275 178.300 176.094 -0.116 0.000 1.041 251 V CA 1.380 63.612 62.300 -0.114 0.000 1.025 251 V CB -0.597 31.236 31.823 0.016 0.000 0.656 251 V HN 0.395 nan 8.190 nan 0.000 0.451 252 L N 1.134 122.312 121.223 -0.075 0.000 2.042 252 L HA -0.153 4.189 4.340 0.003 0.000 0.210 252 L C 1.930 178.730 176.870 -0.117 0.000 1.076 252 L CA 2.037 56.834 54.840 -0.072 0.000 0.749 252 L CB -0.940 41.093 42.059 -0.043 0.000 0.893 252 L HN 0.341 nan 8.230 nan 0.000 0.432 253 N N 0.604 119.184 118.700 -0.200 0.000 2.521 253 N HA -0.057 4.685 4.740 0.003 0.000 0.188 253 N C -0.009 175.183 175.510 -0.530 0.000 1.146 253 N CA 0.331 53.154 53.050 -0.379 0.000 0.893 253 N CB -0.113 37.934 38.487 -0.733 0.000 0.975 253 N HN 0.373 nan 8.380 nan 0.000 0.451 254 K N -0.209 119.999 120.400 -0.320 0.000 3.096 254 K HA -0.205 4.117 4.320 0.003 0.000 0.266 254 K C -0.665 175.823 176.600 -0.187 0.000 1.043 254 K CA 0.502 56.651 56.287 -0.229 0.000 0.758 254 K CB -2.095 30.329 32.500 -0.127 0.000 1.260 254 K HN 0.607 nan 8.250 nan 0.000 0.481 255 H N -0.452 118.450 119.070 -0.280 0.000 2.488 255 H HA 0.071 4.629 4.556 0.003 0.000 0.294 255 H C 1.150 176.230 175.328 -0.413 0.000 1.088 255 H CA -0.501 55.383 56.048 -0.272 0.000 1.086 255 H CB 0.522 30.152 29.762 -0.220 0.000 1.569 255 H HN 0.235 nan 8.280 nan 0.000 0.548 256 Q N 0.489 119.966 119.800 -0.539 0.000 2.170 256 Q HA -0.089 4.253 4.340 0.003 0.000 0.203 256 Q C 0.667 176.540 176.000 -0.211 0.000 0.976 256 Q CA 0.873 56.097 55.803 -0.964 0.000 0.858 256 Q CB 0.294 28.554 28.738 -0.796 0.000 0.907 256 Q HN 0.303 nan 8.270 nan 0.000 0.433 257 E N 1.597 121.737 120.200 -0.101 0.000 2.346 257 E HA 0.068 4.420 4.350 0.003 0.000 0.317 257 E C -0.483 176.127 176.600 0.016 0.000 1.404 257 E CA 0.173 56.571 56.400 -0.003 0.000 1.534 257 E CB -0.631 29.062 29.700 -0.011 0.000 1.309 257 E HN 0.294 nan 8.360 nan 0.000 0.499 258 T N -3.310 111.284 114.554 0.068 0.000 2.868 258 T HA 0.402 4.754 4.350 0.003 0.000 0.306 258 T C -2.427 172.334 174.700 0.101 0.000 1.224 258 T CA -1.937 60.197 62.100 0.057 0.000 1.012 258 T CB 2.289 71.174 68.868 0.028 0.000 1.221 258 T HN -0.274 nan 8.240 nan 0.000 0.499 259 P HA -0.003 nan 4.420 nan 0.000 0.216 259 P C 1.157 178.504 177.300 0.079 0.000 1.153 259 P CA 1.010 64.148 63.100 0.062 0.000 0.848 259 P CB 0.117 31.841 31.700 0.040 0.000 0.787 260 E N -0.966 119.285 120.200 0.086 0.000 2.033 260 E HA -0.209 4.143 4.350 0.003 0.000 0.199 260 E C 1.782 178.445 176.600 0.106 0.000 1.011 260 E CA 1.242 57.695 56.400 0.088 0.000 0.815 260 E CB -1.440 28.304 29.700 0.073 0.000 0.755 260 E HN 0.191 nan 8.360 nan 0.000 0.451 261 F N 1.563 121.520 119.950 0.011 0.000 2.095 261 F HA -0.218 4.311 4.527 0.003 0.000 0.298 261 F C 1.809 177.617 175.800 0.013 0.000 1.104 261 F CA 1.727 59.736 58.000 0.015 0.000 1.232 261 F CB -0.061 38.952 39.000 0.023 0.000 0.987 261 F HN -0.108 nan 8.300 nan 0.000 0.475 262 K N -0.078 120.384 120.400 0.103 0.000 2.152 262 K HA -0.165 4.157 4.320 0.003 0.000 0.206 262 K C 2.237 178.794 176.600 -0.072 0.000 1.048 262 K CA 1.198 57.488 56.287 0.004 0.000 0.933 262 K CB -0.510 32.032 32.500 0.070 0.000 0.721 262 K HN 0.372 nan 8.250 nan 0.000 0.447 263 A N 1.395 124.191 122.820 -0.041 0.000 1.897 263 A HA -0.106 4.216 4.320 0.003 0.000 0.215 263 A C 2.038 179.570 177.584 -0.086 0.000 1.181 263 A CA 0.961 52.974 52.037 -0.038 0.000 0.620 263 A CB -0.301 18.704 19.000 0.008 0.000 0.821 263 A HN 0.065 nan 8.150 nan 0.000 0.443 264 I N 0.211 120.697 120.570 -0.140 0.000 2.179 264 I HA -0.258 3.914 4.170 0.003 0.000 0.242 264 I C 2.572 178.549 176.117 -0.234 0.000 1.088 264 I CA 1.478 62.672 61.300 -0.178 0.000 1.357 264 I CB -1.692 36.179 38.000 -0.215 0.000 1.051 264 I HN 0.475 nan 8.210 nan 0.000 0.409 265 Q N 0.049 119.624 119.800 -0.374 0.000 2.119 265 Q HA -0.203 4.140 4.340 0.003 0.000 0.201 265 Q C 2.243 178.146 176.000 -0.160 0.000 0.972 265 Q CA 1.039 56.657 55.803 -0.309 0.000 0.847 265 Q CB -0.095 28.404 28.738 -0.398 0.000 0.903 265 Q HN 0.532 nan 8.270 nan 0.000 0.433 266 Q N 0.871 120.595 119.800 -0.127 0.000 2.050 266 Q HA -0.176 4.166 4.340 0.003 0.000 0.202 266 Q C 1.991 177.956 176.000 -0.059 0.000 0.980 266 Q CA 1.303 57.063 55.803 -0.071 0.000 0.840 266 Q CB -0.242 28.466 28.738 -0.050 0.000 0.898 266 Q HN 0.091 nan 8.270 nan 0.000 0.424 267 K N 0.950 121.313 120.400 -0.062 0.000 2.026 267 K HA -0.058 4.264 4.320 0.003 0.000 0.208 267 K C 2.142 178.715 176.600 -0.046 0.000 1.048 267 K CA 0.961 57.221 56.287 -0.044 0.000 0.929 267 K CB -0.519 31.958 32.500 -0.037 0.000 0.713 267 K HN 0.125 nan 8.250 nan 0.000 0.439 268 L N 0.536 121.720 121.223 -0.064 0.000 2.079 268 L HA -0.192 4.150 4.340 0.003 0.000 0.210 268 L C 2.421 179.264 176.870 -0.044 0.000 1.081 268 L CA 1.609 56.415 54.840 -0.056 0.000 0.752 268 L CB -0.475 41.539 42.059 -0.074 0.000 0.896 268 L HN 0.315 nan 8.230 nan 0.000 0.433 269 E N 0.437 120.608 120.200 -0.049 0.000 2.110 269 E HA -0.197 4.155 4.350 0.003 0.000 0.193 269 E C 2.191 178.776 176.600 -0.025 0.000 0.988 269 E CA 1.611 57.990 56.400 -0.035 0.000 0.804 269 E CB -0.112 29.566 29.700 -0.036 0.000 0.745 269 E HN 0.453 nan 8.360 nan 0.000 0.458 270 S N -0.450 115.235 115.700 -0.025 0.000 2.481 270 S HA -0.037 4.435 4.470 0.003 0.000 0.231 270 S C 1.698 176.289 174.600 -0.015 0.000 0.996 270 S CA 0.653 58.842 58.200 -0.018 0.000 0.942 270 S CB -0.288 62.901 63.200 -0.017 0.000 0.768 270 S HN 0.332 nan 8.310 nan 0.000 0.520 271 L N 0.616 121.829 121.223 -0.017 0.000 2.592 271 L HA 0.230 4.572 4.340 0.003 0.000 0.227 271 L C 0.467 177.330 176.870 -0.012 0.000 1.127 271 L CA -0.120 54.712 54.840 -0.014 0.000 0.884 271 L CB -0.183 41.867 42.059 -0.015 0.000 1.065 271 L HN 0.238 nan 8.230 nan 0.000 0.457 272 Q N 0.289 120.081 119.800 -0.013 0.000 2.293 272 Q HA 0.181 4.523 4.340 0.003 0.000 0.251 272 Q C -1.118 174.877 176.000 -0.008 0.000 0.930 272 Q CA -1.246 54.551 55.803 -0.010 0.000 0.893 272 Q CB 0.649 29.380 28.738 -0.011 0.000 1.215 272 Q HN -0.026 nan 8.270 nan 0.000 0.425 273 P HA -0.007 nan 4.420 nan 0.000 0.214 273 P C -1.477 175.820 177.300 -0.004 0.000 1.163 273 P CA 1.509 64.606 63.100 -0.004 0.000 0.889 273 P CB -0.444 31.254 31.700 -0.004 0.000 0.790 274 P HA 0.000 nan 4.420 nan 0.000 0.216 274 P CA 0.000 nan 63.100 nan 0.000 0.800 274 P CB 0.000 nan 31.700 nan 0.000 0.726