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 1r8a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVEEILEKA LELVIPDEEE VRKGREAEEE LRRRLDELGV EYVFVGSYAR DATA SEQUENCE NTWLKGSLEI DVFLLFPEEF SKEELRERGL EIGKAVLDSY EIRYAEHPYV DATA SEQUENCE HGVVKGVEVD VVPCYKLKEP KNIKSAVDRT PFHHKWLEGR IKGKENEVRL DATA SEQUENCE LKGFLKANGI YGAEYKVRGF SGYLCELLIV FYGSFLETVK NARRWTRRTV DATA SEQUENCE IDVAKGEVRK GEEFFVVDPV DEKRNVAANL SLDNLARFVH LCREFMEAPS DATA SEQUENCE LGFFKPKHPL EIEPERLRKI VEERGTAVFA VKFRKPDIVD DNLYPQLERA DATA SEQUENCE SRKIFEFLER ENFMPLRSAF KASEEFCYLL FECQIKEISR VFRRMGPQFE DATA SEQUENCE DERNVKKFLS RNRAFRPFIE NGRWWAFEMR KFTTPEEGVR SYASTHWHTL DATA SEQUENCE GKNVGESIRE YFEIISGEKL FKEPVTAELC EMMGVKD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N -0.443 119.941 120.400 -0.026 0.000 6.900 2 K HA -0.078 4.233 4.320 -0.015 0.000 0.714 2 K C 0.409 176.997 176.600 -0.019 0.000 2.527 2 K CA 0.473 56.744 56.287 -0.028 0.000 1.868 2 K CB -0.476 32.013 32.500 -0.018 0.000 2.325 2 K HN 0.103 nan 8.250 nan 0.000 0.231 3 V N 3.311 123.208 119.914 -0.028 0.000 2.332 3 V HA -0.274 3.837 4.120 -0.015 0.000 0.248 3 V C 1.857 177.981 176.094 0.050 0.000 1.055 3 V CA 2.333 64.638 62.300 0.007 0.000 1.038 3 V CB -0.405 31.420 31.823 0.002 0.000 0.651 3 V HN 0.778 nan 8.190 nan 0.000 0.450 4 E N -0.104 120.110 120.200 0.024 0.000 2.153 4 E HA -0.216 4.125 4.350 -0.015 0.000 0.194 4 E C 2.214 178.818 176.600 0.006 0.000 0.988 4 E CA 1.358 57.769 56.400 0.019 0.000 0.811 4 E CB -0.178 29.525 29.700 0.006 0.000 0.746 4 E HN 0.725 nan 8.360 nan 0.000 0.466 5 E N -0.256 119.945 120.200 0.003 0.000 2.250 5 E HA -0.013 4.328 4.350 -0.015 0.000 0.192 5 E C 1.822 178.416 176.600 -0.009 0.000 0.986 5 E CA 0.192 56.587 56.400 -0.007 0.000 0.849 5 E CB 0.127 29.824 29.700 -0.006 0.000 0.797 5 E HN 0.235 nan 8.360 nan 0.000 0.482 6 I N 1.170 121.750 120.570 0.018 0.000 2.315 6 I HA -0.251 3.909 4.170 -0.015 0.000 0.248 6 I C 2.279 178.367 176.117 -0.050 0.000 1.117 6 I CA 0.712 62.035 61.300 0.038 0.000 1.404 6 I CB -0.104 37.980 38.000 0.139 0.000 1.071 6 I HN 0.187 nan 8.210 nan 0.000 0.419 7 L N 0.224 121.429 121.223 -0.030 0.000 2.046 7 L HA -0.187 4.143 4.340 -0.015 0.000 0.208 7 L C 2.560 179.318 176.870 -0.188 0.000 1.077 7 L CA 1.482 56.237 54.840 -0.141 0.000 0.747 7 L CB -0.777 41.276 42.059 -0.011 0.000 0.896 7 L HN 0.312 nan 8.230 nan 0.000 0.432 8 E N 0.530 120.666 120.200 -0.106 0.000 2.085 8 E HA -0.244 4.097 4.350 -0.015 0.000 0.194 8 E C 2.166 178.692 176.600 -0.124 0.000 0.994 8 E CA 1.282 57.622 56.400 -0.100 0.000 0.801 8 E CB -0.033 29.631 29.700 -0.060 0.000 0.743 8 E HN 0.473 nan 8.360 nan 0.000 0.453 9 K N 0.153 120.480 120.400 -0.121 0.000 2.148 9 K HA -0.037 4.274 4.320 -0.015 0.000 0.204 9 K C 2.078 178.572 176.600 -0.177 0.000 1.050 9 K CA 0.824 57.044 56.287 -0.112 0.000 0.942 9 K CB 0.001 32.462 32.500 -0.066 0.000 0.724 9 K HN 0.018 nan 8.250 nan 0.000 0.446 10 A N 1.209 123.834 122.820 -0.325 0.000 2.014 10 A HA -0.057 4.254 4.320 -0.015 0.000 0.218 10 A C 1.998 179.364 177.584 -0.363 0.000 1.163 10 A CA 0.847 52.573 52.037 -0.519 0.000 0.652 10 A CB -0.443 17.758 19.000 -1.332 0.000 0.808 10 A HN 0.144 nan 8.150 nan 0.000 0.449 11 L N -0.135 120.914 121.223 -0.290 0.000 2.187 11 L HA -0.235 4.096 4.340 -0.015 0.000 0.213 11 L C 2.599 179.377 176.870 -0.154 0.000 1.100 11 L CA 1.828 56.544 54.840 -0.208 0.000 0.765 11 L CB -0.432 41.529 42.059 -0.164 0.000 0.904 11 L HN 0.747 nan 8.230 nan 0.000 0.437 12 E N 0.493 120.615 120.200 -0.131 0.000 2.216 12 E HA -0.155 4.186 4.350 -0.015 0.000 0.192 12 E C 2.139 178.693 176.600 -0.077 0.000 0.988 12 E CA 0.664 57.010 56.400 -0.091 0.000 0.834 12 E CB -0.167 29.492 29.700 -0.069 0.000 0.772 12 E HN 0.502 nan 8.360 nan 0.000 0.479 13 L N 0.571 121.744 121.223 -0.083 0.000 2.376 13 L HA -0.017 4.314 4.340 -0.015 0.000 0.219 13 L C 2.110 178.948 176.870 -0.053 0.000 1.133 13 L CA 0.207 55.019 54.840 -0.046 0.000 0.816 13 L CB 0.162 42.214 42.059 -0.012 0.000 0.933 13 L HN 0.145 nan 8.230 nan 0.000 0.449 14 V N -0.685 119.170 119.914 -0.098 0.000 2.908 14 V HA 0.138 4.249 4.120 -0.015 0.000 0.240 14 V C 0.981 176.984 176.094 -0.152 0.000 1.117 14 V CA 0.006 62.239 62.300 -0.112 0.000 1.133 14 V CB 0.732 32.471 31.823 -0.140 0.000 0.857 14 V HN 0.070 nan 8.190 nan 0.000 0.478 15 I N 3.892 124.364 120.570 -0.164 0.000 2.452 15 I HA 0.200 4.361 4.170 -0.015 0.000 0.287 15 I C -1.967 174.037 176.117 -0.189 0.000 1.079 15 I CA -1.594 59.580 61.300 -0.210 0.000 1.387 15 I CB 0.747 38.642 38.000 -0.174 0.000 1.404 15 I HN 0.191 nan 8.210 nan 0.000 0.522 16 P HA 0.012 nan 4.420 nan 0.000 0.270 16 P C -0.970 176.295 177.300 -0.058 0.000 1.223 16 P CA -0.305 62.712 63.100 -0.138 0.000 0.785 16 P CB 0.382 31.979 31.700 -0.172 0.000 0.923 17 D N -0.025 120.381 120.400 0.010 0.000 2.393 17 D HA -0.001 4.630 4.640 -0.015 0.000 0.246 17 D C 1.054 177.380 176.300 0.044 0.000 1.275 17 D CA -0.131 53.881 54.000 0.019 0.000 0.979 17 D CB 0.262 41.078 40.800 0.028 0.000 1.101 17 D HN 0.324 nan 8.370 nan 0.000 0.505 18 E N -0.730 119.492 120.200 0.037 0.000 2.017 18 E HA -0.193 4.147 4.350 -0.015 0.000 0.193 18 E C 1.631 178.273 176.600 0.070 0.000 0.997 18 E CA 1.255 57.682 56.400 0.045 0.000 0.804 18 E CB -0.107 29.611 29.700 0.030 0.000 0.757 18 E HN 0.591 nan 8.360 nan 0.000 0.448 19 E N 0.771 121.010 120.200 0.065 0.000 2.333 19 E HA -0.184 4.156 4.350 -0.015 0.000 0.198 19 E C 1.664 178.325 176.600 0.102 0.000 1.007 19 E CA 0.794 57.238 56.400 0.073 0.000 0.845 19 E CB 0.062 29.795 29.700 0.056 0.000 0.766 19 E HN 0.245 nan 8.360 nan 0.000 0.507 20 E N -0.888 119.390 120.200 0.129 0.000 2.072 20 E HA -0.119 4.222 4.350 -0.015 0.000 0.190 20 E C 1.866 178.636 176.600 0.283 0.000 0.982 20 E CA 1.045 57.563 56.400 0.195 0.000 0.803 20 E CB 0.197 30.031 29.700 0.223 0.000 0.755 20 E HN 0.153 nan 8.360 nan 0.000 0.453 21 V N 1.303 121.384 119.914 0.278 0.000 2.295 21 V HA -0.242 3.869 4.120 -0.015 0.000 0.246 21 V C 2.304 178.557 176.094 0.265 0.000 1.049 21 V CA 1.856 64.366 62.300 0.350 0.000 1.024 21 V CB -0.421 31.533 31.823 0.218 0.000 0.648 21 V HN 0.237 nan 8.190 nan 0.000 0.447 22 R N -0.190 120.411 120.500 0.169 0.000 2.236 22 R HA -0.053 4.278 4.340 -0.015 0.000 0.208 22 R C 2.269 178.631 176.300 0.104 0.000 1.036 22 R CA 0.630 56.804 56.100 0.123 0.000 1.001 22 R CB -0.167 30.184 30.300 0.085 0.000 0.896 22 R HN 0.498 nan 8.270 nan 0.000 0.464 23 K N 0.643 121.109 120.400 0.110 0.000 2.155 23 K HA -0.067 4.244 4.320 -0.015 0.000 0.203 23 K C 1.887 178.517 176.600 0.050 0.000 1.052 23 K CA 1.378 57.709 56.287 0.073 0.000 0.948 23 K CB -0.053 32.491 32.500 0.074 0.000 0.728 23 K HN 0.176 nan 8.250 nan 0.000 0.448 24 G N 0.495 109.352 108.800 0.095 0.000 2.464 24 G HA2 -0.158 3.793 3.960 -0.015 0.000 0.217 24 G HA3 -0.158 3.793 3.960 -0.015 0.000 0.217 24 G C 1.520 176.464 174.900 0.073 0.000 1.138 24 G CA 0.060 45.168 45.100 0.014 0.000 0.793 24 G HN 0.218 nan 8.290 nan 0.000 0.539 25 R N 0.157 120.757 120.500 0.168 0.000 2.066 25 R HA 0.005 4.336 4.340 -0.015 0.000 0.232 25 R C 2.421 178.767 176.300 0.076 0.000 1.131 25 R CA 1.369 57.562 56.100 0.155 0.000 0.955 25 R CB -0.111 30.267 30.300 0.130 0.000 0.851 25 R HN 0.355 nan 8.270 nan 0.000 0.432 26 E N -0.628 119.602 120.200 0.051 0.000 2.158 26 E HA -0.074 4.267 4.350 -0.015 0.000 0.191 26 E C 1.729 178.333 176.600 0.007 0.000 0.982 26 E CA 0.759 57.175 56.400 0.027 0.000 0.823 26 E CB 0.136 29.851 29.700 0.025 0.000 0.766 26 E HN 0.351 nan 8.360 nan 0.000 0.468 27 A N 1.442 124.253 122.820 -0.015 0.000 2.067 27 A HA -0.176 4.135 4.320 -0.015 0.000 0.219 27 A C 1.975 179.543 177.584 -0.027 0.000 1.158 27 A CA 1.061 53.070 52.037 -0.046 0.000 0.661 27 A CB -0.223 18.720 19.000 -0.095 0.000 0.801 27 A HN 0.186 nan 8.150 nan 0.000 0.452 28 E N -0.417 119.782 120.200 -0.001 0.000 2.230 28 E HA -0.125 4.216 4.350 -0.015 0.000 0.192 28 E C 1.730 178.368 176.600 0.062 0.000 0.987 28 E CA 0.922 57.375 56.400 0.087 0.000 0.841 28 E CB -0.006 29.736 29.700 0.071 0.000 0.783 28 E HN 0.717 nan 8.360 nan 0.000 0.481 29 E N 0.259 120.478 120.200 0.031 0.000 2.170 29 E HA -0.150 4.191 4.350 -0.015 0.000 0.191 29 E C 1.795 178.409 176.600 0.023 0.000 0.981 29 E CA 0.750 57.163 56.400 0.023 0.000 0.830 29 E CB 0.183 29.894 29.700 0.019 0.000 0.775 29 E HN 0.084 nan 8.360 nan 0.000 0.470 30 E N 0.267 120.476 120.200 0.015 0.000 2.072 30 E HA -0.163 4.178 4.350 -0.015 0.000 0.191 30 E C 1.823 178.418 176.600 -0.008 0.000 0.985 30 E CA 0.765 57.165 56.400 0.000 0.000 0.801 30 E CB -0.250 29.444 29.700 -0.010 0.000 0.750 30 E HN 0.241 nan 8.360 nan 0.000 0.452 31 L N 0.701 121.925 121.223 0.001 0.000 2.027 31 L HA -0.010 4.321 4.340 -0.015 0.000 0.206 31 L C 2.277 179.122 176.870 -0.043 0.000 1.074 31 L CA 1.721 56.542 54.840 -0.032 0.000 0.745 31 L CB -0.514 41.535 42.059 -0.017 0.000 0.898 31 L HN 0.029 nan 8.230 nan 0.000 0.433 32 R N -0.777 119.759 120.500 0.061 0.000 2.096 32 R HA -0.231 4.100 4.340 -0.015 0.000 0.240 32 R C 2.468 178.785 176.300 0.030 0.000 1.139 32 R CA 1.984 58.127 56.100 0.071 0.000 0.952 32 R CB -0.419 29.953 30.300 0.121 0.000 0.854 32 R HN 0.324 nan 8.270 nan 0.000 0.436 33 R N 0.659 121.172 120.500 0.021 0.000 2.127 33 R HA -0.142 4.189 4.340 -0.015 0.000 0.238 33 R C 2.068 178.366 176.300 -0.004 0.000 1.134 33 R CA 1.546 57.655 56.100 0.015 0.000 0.975 33 R CB 0.045 30.351 30.300 0.010 0.000 0.865 33 R HN 0.153 nan 8.270 nan 0.000 0.447 34 R N -0.211 120.268 120.500 -0.035 0.000 2.062 34 R HA 0.015 4.346 4.340 -0.015 0.000 0.226 34 R C 2.339 178.600 176.300 -0.064 0.000 1.125 34 R CA 1.300 57.369 56.100 -0.052 0.000 0.966 34 R CB -0.275 29.981 30.300 -0.073 0.000 0.861 34 R HN 0.192 nan 8.270 nan 0.000 0.433 35 L N 0.658 121.804 121.223 -0.128 0.000 2.093 35 L HA -0.164 4.167 4.340 -0.015 0.000 0.208 35 L C 1.564 178.447 176.870 0.022 0.000 1.085 35 L CA 1.049 55.799 54.840 -0.150 0.000 0.755 35 L CB -0.371 41.365 42.059 -0.538 0.000 0.904 35 L HN 0.117 nan 8.230 nan 0.000 0.435 36 D N -0.069 120.374 120.400 0.071 0.000 2.117 36 D HA -0.192 4.439 4.640 -0.015 0.000 0.198 36 D C 2.084 178.429 176.300 0.076 0.000 0.982 36 D CA 0.938 55.022 54.000 0.138 0.000 0.828 36 D CB 0.015 40.894 40.800 0.132 0.000 0.967 36 D HN 0.294 nan 8.370 nan 0.000 0.464 37 E N -0.256 119.969 120.200 0.041 0.000 2.204 37 E HA -0.108 4.232 4.350 -0.015 0.000 0.195 37 E C 1.681 178.298 176.600 0.028 0.000 0.990 37 E CA 0.532 56.949 56.400 0.027 0.000 0.821 37 E CB 0.065 29.772 29.700 0.012 0.000 0.750 37 E HN 0.263 nan 8.360 nan 0.000 0.477 38 L N -1.453 119.788 121.223 0.030 0.000 2.513 38 L HA 0.227 4.558 4.340 -0.015 0.000 0.222 38 L C 1.405 178.311 176.870 0.059 0.000 1.096 38 L CA 0.390 55.251 54.840 0.035 0.000 0.857 38 L CB 0.483 42.554 42.059 0.020 0.000 1.026 38 L HN 0.296 nan 8.230 nan 0.000 0.469 39 G N 0.603 109.447 108.800 0.073 0.000 2.137 39 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.237 39 G HA3 -0.230 3.721 3.960 -0.015 0.000 0.237 39 G C 0.137 175.089 174.900 0.086 0.000 1.002 39 G CA 0.023 45.170 45.100 0.078 0.000 0.702 39 G HN 0.081 nan 8.290 nan 0.000 0.515 40 V N 0.296 120.274 119.914 0.106 0.000 2.614 40 V HA 0.412 4.523 4.120 -0.015 0.000 0.291 40 V C 0.655 176.798 176.094 0.082 0.000 1.049 40 V CA -0.297 62.048 62.300 0.075 0.000 1.038 40 V CB 1.432 33.299 31.823 0.073 0.000 0.980 40 V HN 0.414 nan 8.190 nan 0.000 0.481 41 E N 4.642 124.767 120.200 -0.125 0.000 2.223 41 E HA 0.503 4.843 4.350 -0.015 0.000 0.282 41 E C -0.802 175.708 176.600 -0.151 0.000 1.046 41 E CA -0.039 56.252 56.400 -0.181 0.000 0.857 41 E CB 0.604 30.159 29.700 -0.242 0.000 1.055 41 E HN 0.639 nan 8.360 nan 0.000 0.409 42 Y N -0.333 119.888 120.300 -0.131 0.000 2.655 42 Y HA 0.806 5.347 4.550 -0.016 0.000 0.336 42 Y C -1.402 174.502 175.900 0.006 0.000 1.154 42 Y CA -1.575 56.471 58.100 -0.088 0.000 1.055 42 Y CB 1.225 39.646 38.460 -0.065 0.000 1.295 42 Y HN 0.287 nan 8.280 nan 0.000 0.465 43 V N 2.157 122.200 119.914 0.215 0.000 2.777 43 V HA 0.500 4.611 4.120 -0.015 0.000 0.306 43 V C -1.769 174.480 176.094 0.259 0.000 1.112 43 V CA -0.944 61.475 62.300 0.198 0.000 0.917 43 V CB 1.586 33.444 31.823 0.057 0.000 1.018 43 V HN 0.682 nan 8.190 nan 0.000 0.426 44 F N 6.199 126.189 119.950 0.067 0.000 2.456 44 F HA 0.604 5.122 4.527 -0.016 0.000 0.358 44 F C 0.639 176.284 175.800 -0.259 0.000 1.095 44 F CA 0.387 58.384 58.000 -0.004 0.000 1.216 44 F CB 1.494 40.526 39.000 0.054 0.000 1.125 44 F HN 0.525 nan 8.300 nan 0.000 0.549 45 V N 0.291 120.111 119.914 -0.157 0.000 3.139 45 V HA 1.038 5.148 4.120 -0.015 0.000 0.310 45 V C 0.323 176.307 176.094 -0.184 0.000 1.260 45 V CA -0.617 61.430 62.300 -0.422 0.000 1.064 45 V CB 0.836 32.380 31.823 -0.466 0.000 1.160 45 V HN 1.267 nan 8.190 nan 0.000 0.470 46 G N 0.669 109.398 108.800 -0.118 0.000 2.804 46 G HA2 -0.127 3.824 3.960 -0.015 0.000 0.230 46 G HA3 -0.127 3.824 3.960 -0.015 0.000 0.230 46 G C 0.762 175.743 174.900 0.135 0.000 1.386 46 G CA 0.820 45.946 45.100 0.044 0.000 0.875 46 G HN 2.446 nan 8.290 nan 0.000 0.557 47 S N -1.467 114.361 115.700 0.215 0.000 2.489 47 S HA -0.003 4.458 4.470 -0.015 0.000 0.228 47 S C 1.890 176.699 174.600 0.349 0.000 0.995 47 S CA 1.620 60.002 58.200 0.305 0.000 0.934 47 S CB -0.179 63.246 63.200 0.376 0.000 0.771 47 S HN 1.292 nan 8.310 nan 0.000 0.522 48 Y N 2.521 122.870 120.300 0.081 0.000 2.163 48 Y HA 0.104 4.645 4.550 -0.015 0.000 0.288 48 Y C 2.548 178.500 175.900 0.087 0.000 1.136 48 Y CA 1.089 59.115 58.100 -0.123 0.000 1.147 48 Y CB -0.910 37.337 38.460 -0.355 0.000 0.987 48 Y HN 0.331 nan 8.280 nan 0.000 0.509 49 A N 0.529 123.431 122.820 0.136 0.000 1.978 49 A HA -0.175 4.136 4.320 -0.015 0.000 0.220 49 A C 2.103 179.720 177.584 0.055 0.000 1.170 49 A CA 1.826 53.905 52.037 0.071 0.000 0.636 49 A CB -0.497 18.517 19.000 0.023 0.000 0.810 49 A HN 0.563 nan 8.150 nan 0.000 0.448 50 R N -1.301 119.280 120.500 0.134 0.000 2.393 50 R HA 0.143 4.473 4.340 -0.015 0.000 0.244 50 R C 0.236 176.629 176.300 0.154 0.000 0.920 50 R CA 0.155 56.354 56.100 0.166 0.000 1.076 50 R CB 0.025 30.460 30.300 0.226 0.000 1.119 50 R HN 0.522 nan 8.270 nan 0.000 0.524 51 N N 1.287 120.112 118.700 0.208 0.000 2.725 51 N HA -0.161 4.570 4.740 -0.015 0.000 0.249 51 N C 0.159 175.719 175.510 0.083 0.000 1.103 51 N CA 1.443 54.618 53.050 0.209 0.000 0.707 51 N CB -0.549 37.969 38.487 0.053 0.000 1.043 51 N HN 0.443 nan 8.380 nan 0.000 0.553 52 T N -3.914 110.769 114.554 0.214 0.000 3.054 52 T HA 0.186 4.527 4.350 -0.015 0.000 0.255 52 T C 0.561 175.355 174.700 0.157 0.000 1.035 52 T CA -0.375 61.807 62.100 0.137 0.000 0.941 52 T CB -0.360 68.625 68.868 0.195 0.000 1.026 52 T HN 0.388 nan 8.240 nan 0.000 0.533 53 W N 1.695 123.040 121.300 0.075 0.000 2.251 53 W HA 0.680 5.331 4.660 -0.014 0.000 0.329 53 W C -0.376 176.179 176.519 0.061 0.000 1.234 53 W CA -1.841 55.565 57.345 0.101 0.000 1.228 53 W CB 0.330 29.881 29.460 0.151 0.000 1.135 53 W HN -0.045 nan 8.180 nan 0.000 0.576 54 L N 4.098 125.386 121.223 0.108 0.000 2.452 54 L HA 0.175 4.506 4.340 -0.015 0.000 0.267 54 L C 0.787 177.645 176.870 -0.020 0.000 1.188 54 L CA -0.468 54.349 54.840 -0.039 0.000 0.821 54 L CB 0.390 42.438 42.059 -0.020 0.000 1.102 54 L HN 0.645 nan 8.230 nan 0.000 0.470 55 K N 2.905 123.256 120.400 -0.081 0.000 2.453 55 K HA 0.301 4.612 4.320 -0.015 0.000 0.280 55 K C 0.841 177.499 176.600 0.097 0.000 1.045 55 K CA 1.016 57.297 56.287 -0.010 0.000 1.059 55 K CB -0.262 32.218 32.500 -0.034 0.000 0.901 55 K HN 0.884 nan 8.250 nan 0.000 0.475 56 G N 2.438 111.344 108.800 0.176 0.000 2.232 56 G HA2 -0.217 3.734 3.960 -0.015 0.000 0.226 56 G HA3 -0.217 3.734 3.960 -0.015 0.000 0.226 56 G C 0.148 175.183 174.900 0.224 0.000 0.996 56 G CA 0.136 45.340 45.100 0.175 0.000 0.626 56 G HN 0.557 nan 8.290 nan 0.000 0.509 57 S N 0.844 116.736 115.700 0.320 0.000 2.438 57 S HA 0.493 4.954 4.470 -0.015 0.000 0.227 57 S C 0.006 174.795 174.600 0.315 0.000 1.265 57 S CA -0.366 58.023 58.200 0.315 0.000 1.265 57 S CB 0.740 64.144 63.200 0.341 0.000 0.987 57 S HN 0.684 nan 8.310 nan 0.000 0.502 58 L N 3.110 124.462 121.223 0.214 0.000 2.433 58 L HA 0.436 4.767 4.340 -0.015 0.000 0.275 58 L C 0.047 176.838 176.870 -0.131 0.000 1.128 58 L CA 0.646 55.434 54.840 -0.087 0.000 0.875 58 L CB 0.020 42.087 42.059 0.014 0.000 1.171 58 L HN 0.371 nan 8.230 nan 0.000 0.463 59 E N 4.764 124.824 120.200 -0.233 0.000 2.291 59 E HA 0.464 4.805 4.350 -0.015 0.000 0.276 59 E C -1.534 174.922 176.600 -0.239 0.000 0.896 59 E CA -0.532 55.771 56.400 -0.162 0.000 0.774 59 E CB 1.262 30.945 29.700 -0.029 0.000 1.227 59 E HN 0.663 nan 8.360 nan 0.000 0.413 60 I N 3.620 124.014 120.570 -0.293 0.000 2.377 60 I HA 0.316 4.477 4.170 -0.015 0.000 0.293 60 I C -0.558 175.410 176.117 -0.247 0.000 0.987 60 I CA -0.584 60.523 61.300 -0.323 0.000 1.185 60 I CB 1.388 39.122 38.000 -0.444 0.000 1.341 60 I HN 0.384 nan 8.210 nan 0.000 0.455 61 D N 6.426 126.723 120.400 -0.171 0.000 2.308 61 D HA 0.450 5.081 4.640 -0.015 0.000 0.242 61 D C -0.907 175.282 176.300 -0.185 0.000 1.059 61 D CA -0.205 53.736 54.000 -0.099 0.000 0.830 61 D CB 2.927 43.767 40.800 0.067 0.000 1.161 61 D HN 0.072 nan 8.370 nan 0.000 0.494 62 V N 2.904 122.705 119.914 -0.188 0.000 2.531 62 V HA 0.370 4.481 4.120 -0.015 0.000 0.301 62 V C -0.734 175.381 176.094 0.035 0.000 1.034 62 V CA -0.810 61.364 62.300 -0.209 0.000 0.865 62 V CB 1.458 32.980 31.823 -0.501 0.000 0.995 62 V HN 0.344 nan 8.190 nan 0.000 0.424 63 F N 4.374 124.239 119.950 -0.142 0.000 2.427 63 F HA 0.584 5.102 4.527 -0.015 0.000 0.346 63 F C 0.233 175.983 175.800 -0.083 0.000 1.120 63 F CA -0.990 56.950 58.000 -0.100 0.000 1.033 63 F CB 1.547 40.487 39.000 -0.101 0.000 1.126 63 F HN 0.231 nan 8.300 nan 0.000 0.462 64 L N 5.138 126.349 121.223 -0.021 0.000 2.319 64 L HA 0.310 4.641 4.340 -0.015 0.000 0.280 64 L C -0.409 176.315 176.870 -0.244 0.000 1.099 64 L CA -0.379 54.366 54.840 -0.159 0.000 0.828 64 L CB 0.591 42.599 42.059 -0.085 0.000 1.150 64 L HN 0.453 nan 8.230 nan 0.000 0.442 65 L N 4.818 125.789 121.223 -0.420 0.000 2.321 65 L HA 0.418 4.748 4.340 -0.015 0.000 0.272 65 L C -0.631 175.973 176.870 -0.443 0.000 1.050 65 L CA -0.015 54.653 54.840 -0.287 0.000 0.893 65 L CB 0.130 42.077 42.059 -0.186 0.000 1.272 65 L HN 0.426 nan 8.230 nan 0.000 0.435 66 F N 3.048 122.919 119.950 -0.131 0.000 2.443 66 F HA 0.462 4.980 4.527 -0.015 0.000 0.335 66 F C -1.752 173.962 175.800 -0.144 0.000 1.104 66 F CA -2.432 55.387 58.000 -0.303 0.000 1.013 66 F CB 1.519 40.155 39.000 -0.606 0.000 1.136 66 F HN 0.254 nan 8.300 nan 0.000 0.470 67 P HA -0.083 nan 4.420 nan 0.000 0.264 67 P C 0.485 177.998 177.300 0.355 0.000 1.173 67 P CA 0.507 63.748 63.100 0.236 0.000 0.761 67 P CB 0.525 32.423 31.700 0.331 0.000 0.794 68 E N 1.201 121.554 120.200 0.255 0.000 2.219 68 E HA -0.240 4.101 4.350 -0.015 0.000 0.198 68 E C 0.456 177.158 176.600 0.170 0.000 0.998 68 E CA 1.190 57.692 56.400 0.169 0.000 0.818 68 E CB 0.066 29.798 29.700 0.053 0.000 0.741 68 E HN 0.502 nan 8.360 nan 0.000 0.477 69 E N 0.058 120.404 120.200 0.243 0.000 2.280 69 E HA 0.116 4.457 4.350 -0.015 0.000 0.279 69 E C -1.413 175.374 176.600 0.311 0.000 1.325 69 E CA -0.143 56.380 56.400 0.204 0.000 1.486 69 E CB -0.249 29.520 29.700 0.115 0.000 1.466 69 E HN -0.093 nan 8.360 nan 0.000 0.473 70 F N 0.189 120.259 119.950 0.200 0.000 2.520 70 F HA 0.401 4.919 4.527 -0.015 0.000 0.322 70 F C 0.699 176.629 175.800 0.216 0.000 1.103 70 F CA -0.711 57.394 58.000 0.174 0.000 0.926 70 F CB 1.883 40.978 39.000 0.159 0.000 1.154 70 F HN -0.034 nan 8.300 nan 0.000 0.453 71 S N 1.803 117.616 115.700 0.189 0.000 2.606 71 S HA 0.077 4.538 4.470 -0.015 0.000 0.257 71 S C 1.388 176.117 174.600 0.216 0.000 1.327 71 S CA -0.232 58.068 58.200 0.167 0.000 0.984 71 S CB 0.789 64.025 63.200 0.059 0.000 0.941 71 S HN 0.770 nan 8.310 nan 0.000 0.576 72 K N 0.106 120.615 120.400 0.182 0.000 2.366 72 K HA 0.078 4.389 4.320 -0.015 0.000 0.198 72 K C 1.663 178.339 176.600 0.126 0.000 1.044 72 K CA 0.702 57.092 56.287 0.172 0.000 0.973 72 K CB 0.066 32.673 32.500 0.180 0.000 0.767 72 K HN 0.510 nan 8.250 nan 0.000 0.475 73 E N 0.247 120.500 120.200 0.088 0.000 2.290 73 E HA -0.055 4.286 4.350 -0.015 0.000 0.197 73 E C 1.083 177.704 176.600 0.035 0.000 0.948 73 E CA 0.343 56.773 56.400 0.051 0.000 0.895 73 E CB 0.437 30.156 29.700 0.031 0.000 0.865 73 E HN 0.323 nan 8.360 nan 0.000 0.486 74 E N 0.626 120.853 120.200 0.045 0.000 2.152 74 E HA -0.102 4.239 4.350 -0.015 0.000 0.192 74 E C 2.152 178.807 176.600 0.091 0.000 0.983 74 E CA 0.467 56.891 56.400 0.040 0.000 0.818 74 E CB 0.153 29.837 29.700 -0.028 0.000 0.758 74 E HN 0.196 nan 8.360 nan 0.000 0.467 75 L N 0.617 121.903 121.223 0.104 0.000 2.240 75 L HA -0.055 4.276 4.340 -0.015 0.000 0.211 75 L C 2.589 179.422 176.870 -0.062 0.000 1.106 75 L CA 0.488 55.304 54.840 -0.039 0.000 0.793 75 L CB 0.035 42.042 42.059 -0.085 0.000 0.927 75 L HN 0.009 nan 8.230 nan 0.000 0.446 76 R N -0.346 120.152 120.500 -0.002 0.000 2.153 76 R HA -0.109 4.222 4.340 -0.015 0.000 0.218 76 R C 1.776 178.066 176.300 -0.016 0.000 1.072 76 R CA 1.025 57.129 56.100 0.005 0.000 0.990 76 R CB 0.208 30.521 30.300 0.022 0.000 0.889 76 R HN 0.448 nan 8.270 nan 0.000 0.452 77 E N -0.446 119.739 120.200 -0.024 0.000 2.045 77 E HA -0.114 4.227 4.350 -0.015 0.000 0.190 77 E C 1.935 178.504 176.600 -0.051 0.000 0.968 77 E CA 0.233 56.615 56.400 -0.029 0.000 0.813 77 E CB 0.029 29.716 29.700 -0.021 0.000 0.780 77 E HN -0.028 nan 8.360 nan 0.000 0.455 78 R N 0.869 121.323 120.500 -0.076 0.000 2.091 78 R HA -0.103 4.228 4.340 -0.015 0.000 0.238 78 R C 2.072 178.286 176.300 -0.142 0.000 1.136 78 R CA 1.998 58.024 56.100 -0.124 0.000 0.959 78 R CB -1.183 29.004 30.300 -0.189 0.000 0.856 78 R HN 0.233 nan 8.270 nan 0.000 0.437 79 G N 0.088 108.793 108.800 -0.158 0.000 2.432 79 G HA2 -0.167 3.784 3.960 -0.015 0.000 0.219 79 G HA3 -0.167 3.784 3.960 -0.015 0.000 0.219 79 G C 1.344 176.230 174.900 -0.023 0.000 1.135 79 G CA 0.991 46.066 45.100 -0.042 0.000 0.767 79 G HN 0.371 nan 8.290 nan 0.000 0.550 80 L N -0.279 120.916 121.223 -0.046 0.000 2.307 80 L HA 0.193 4.524 4.340 -0.015 0.000 0.211 80 L C 2.492 179.305 176.870 -0.094 0.000 1.099 80 L CA 0.703 55.510 54.840 -0.056 0.000 0.816 80 L CB -0.236 41.802 42.059 -0.035 0.000 0.952 80 L HN 0.279 nan 8.230 nan 0.000 0.455 81 E N 1.416 121.566 120.200 -0.082 0.000 2.153 81 E HA -0.215 4.126 4.350 -0.015 0.000 0.194 81 E C 2.193 178.722 176.600 -0.118 0.000 0.988 81 E CA 1.248 57.588 56.400 -0.100 0.000 0.811 81 E CB 0.052 29.714 29.700 -0.063 0.000 0.746 81 E HN 0.494 nan 8.360 nan 0.000 0.466 82 I N 0.110 120.635 120.570 -0.076 0.000 2.500 82 I HA -0.053 4.107 4.170 -0.015 0.000 0.252 82 I C 2.385 178.425 176.117 -0.128 0.000 1.142 82 I CA 0.856 62.116 61.300 -0.067 0.000 1.451 82 I CB -0.144 37.868 38.000 0.020 0.000 1.093 82 I HN 0.205 nan 8.210 nan 0.000 0.430 83 G N 0.950 109.667 108.800 -0.138 0.000 2.443 83 G HA2 -0.196 3.755 3.960 -0.015 0.000 0.219 83 G HA3 -0.196 3.755 3.960 -0.015 0.000 0.219 83 G C 1.691 176.416 174.900 -0.292 0.000 1.131 83 G CA 0.492 45.491 45.100 -0.168 0.000 0.775 83 G HN 0.324 nan 8.290 nan 0.000 0.547 84 K N 0.639 120.749 120.400 -0.483 0.000 2.025 84 K HA 0.131 4.442 4.320 -0.015 0.000 0.207 84 K C 2.832 179.064 176.600 -0.614 0.000 1.049 84 K CA 1.032 56.667 56.287 -1.086 0.000 0.933 84 K CB -0.182 31.640 32.500 -1.129 0.000 0.714 84 K HN 0.230 nan 8.250 nan 0.000 0.438 85 A N 0.867 123.482 122.820 -0.342 0.000 2.066 85 A HA -0.034 4.277 4.320 -0.015 0.000 0.218 85 A C 2.130 179.628 177.584 -0.144 0.000 1.157 85 A CA 0.957 52.875 52.037 -0.197 0.000 0.670 85 A CB -0.096 18.824 19.000 -0.133 0.000 0.804 85 A HN 0.080 nan 8.150 nan 0.000 0.453 86 V N -0.490 119.330 119.914 -0.156 0.000 3.307 86 V HA 0.194 4.304 4.120 -0.015 0.000 0.253 86 V C 0.653 176.685 176.094 -0.104 0.000 1.149 86 V CA 0.358 62.582 62.300 -0.126 0.000 1.112 86 V CB -0.232 31.502 31.823 -0.150 0.000 0.777 86 V HN 0.392 nan 8.190 nan 0.000 0.464 87 L N 0.237 121.405 121.223 -0.093 0.000 2.325 87 L HA 0.386 4.717 4.340 -0.015 0.000 0.279 87 L C 1.115 178.001 176.870 0.026 0.000 1.054 87 L CA -0.559 54.260 54.840 -0.034 0.000 0.804 87 L CB 1.272 43.331 42.059 0.000 0.000 1.200 87 L HN 0.048 nan 8.230 nan 0.000 0.436 88 D N 0.603 121.013 120.400 0.017 0.000 2.106 88 D HA -0.124 4.507 4.640 -0.015 0.000 0.191 88 D C 0.536 176.884 176.300 0.080 0.000 0.997 88 D CA 1.601 55.621 54.000 0.033 0.000 0.834 88 D CB 0.105 40.909 40.800 0.006 0.000 0.956 88 D HN 0.579 nan 8.370 nan 0.000 0.448 89 S N -1.006 114.741 115.700 0.080 0.000 2.541 89 S HA 0.617 5.078 4.470 -0.015 0.000 0.280 89 S C -0.936 173.738 174.600 0.123 0.000 1.112 89 S CA -1.126 57.115 58.200 0.069 0.000 0.925 89 S CB 1.405 64.588 63.200 -0.027 0.000 1.067 89 S HN 0.282 nan 8.310 nan 0.000 0.479 90 Y N -0.344 119.919 120.300 -0.062 0.000 2.499 90 Y HA 0.899 5.440 4.550 -0.016 0.000 0.347 90 Y C -0.527 175.319 175.900 -0.090 0.000 0.987 90 Y CA -1.085 56.968 58.100 -0.078 0.000 1.044 90 Y CB 1.361 39.773 38.460 -0.080 0.000 1.245 90 Y HN 0.808 nan 8.280 nan 0.000 0.461 91 E N 2.286 122.476 120.200 -0.016 0.000 2.433 91 E HA 0.563 4.904 4.350 -0.015 0.000 0.278 91 E C -1.788 174.706 176.600 -0.177 0.000 0.976 91 E CA -1.248 55.081 56.400 -0.118 0.000 0.793 91 E CB 2.614 32.213 29.700 -0.169 0.000 1.311 91 E HN 0.580 nan 8.360 nan 0.000 0.460 92 I N 0.597 121.019 120.570 -0.246 0.000 2.347 92 I HA 0.394 4.555 4.170 -0.015 0.000 0.283 92 I C 0.116 175.826 176.117 -0.679 0.000 1.058 92 I CA -0.448 60.629 61.300 -0.372 0.000 1.202 92 I CB 0.444 38.311 38.000 -0.222 0.000 1.386 92 I HN 0.248 nan 8.210 nan 0.000 0.475 93 R N 3.815 123.832 120.500 -0.804 0.000 2.549 93 R HA 0.654 4.985 4.340 -0.015 0.000 0.259 93 R C -1.203 174.626 176.300 -0.785 0.000 1.095 93 R CA -0.729 54.856 56.100 -0.859 0.000 1.148 93 R CB 1.036 30.960 30.300 -0.627 0.000 1.181 93 R HN 0.428 nan 8.270 nan 0.000 0.571 94 Y N -1.119 119.226 120.300 0.075 0.000 2.338 94 Y HA 0.395 4.936 4.550 -0.015 0.000 0.333 94 Y C 0.402 176.478 175.900 0.293 0.000 0.968 94 Y CA -0.798 57.442 58.100 0.233 0.000 1.123 94 Y CB 2.031 40.551 38.460 0.100 0.000 1.165 94 Y HN 0.665 nan 8.280 nan 0.000 0.452 95 A N 1.938 125.017 122.820 0.433 0.000 1.920 95 A HA 0.037 4.347 4.320 -0.015 0.000 0.209 95 A C 1.511 179.190 177.584 0.159 0.000 1.229 95 A CA 1.275 53.427 52.037 0.191 0.000 0.671 95 A CB 0.156 19.145 19.000 -0.019 0.000 0.886 95 A HN 0.833 nan 8.150 nan 0.000 0.461 96 E N -2.310 117.995 120.200 0.175 0.000 3.001 96 E HA 0.134 4.475 4.350 -0.015 0.000 0.211 96 E C -0.224 176.550 176.600 0.291 0.000 1.026 96 E CA -0.141 56.365 56.400 0.176 0.000 1.614 96 E CB -0.048 29.715 29.700 0.106 0.000 1.672 96 E HN 0.429 nan 8.360 nan 0.000 0.869 97 H N 1.880 121.024 119.070 0.122 0.000 2.567 97 H HA 0.505 5.052 4.556 -0.015 0.000 0.345 97 H C -2.398 173.106 175.328 0.293 0.000 1.169 97 H CA -2.022 54.115 56.048 0.149 0.000 1.227 97 H CB 1.411 31.219 29.762 0.078 0.000 1.607 97 H HN -0.038 nan 8.280 nan 0.000 0.534 98 P HA 0.096 nan 4.420 nan 0.000 0.268 98 P C -1.381 176.090 177.300 0.286 0.000 1.208 98 P CA 0.438 63.725 63.100 0.312 0.000 0.777 98 P CB 0.218 32.031 31.700 0.189 0.000 0.875 99 Y N -2.063 118.215 120.300 -0.036 0.000 2.573 99 Y HA 0.496 5.037 4.550 -0.015 0.000 0.328 99 Y C -1.552 174.302 175.900 -0.077 0.000 1.170 99 Y CA -1.554 56.500 58.100 -0.076 0.000 1.078 99 Y CB 0.395 38.791 38.460 -0.107 0.000 1.341 99 Y HN 0.014 nan 8.280 nan 0.000 0.459 100 V N 2.998 122.847 119.914 -0.108 0.000 2.455 100 V HA 0.177 4.288 4.120 -0.015 0.000 0.273 100 V C -0.523 175.486 176.094 -0.143 0.000 1.045 100 V CA 0.052 62.261 62.300 -0.152 0.000 0.976 100 V CB 0.147 31.925 31.823 -0.075 0.000 0.993 100 V HN 0.908 nan 8.190 nan 0.000 0.475 101 H N 3.630 122.510 119.070 -0.317 0.000 2.718 101 H HA 0.660 5.207 4.556 -0.016 0.000 0.295 101 H C 0.267 175.515 175.328 -0.134 0.000 1.051 101 H CA 0.175 56.099 56.048 -0.207 0.000 1.260 101 H CB 0.888 30.478 29.762 -0.288 0.000 1.403 101 H HN 0.826 nan 8.280 nan 0.000 0.488 102 G N 2.539 111.322 108.800 -0.028 0.000 3.214 102 G HA2 0.513 4.464 3.960 -0.015 0.000 0.188 102 G HA3 0.513 4.464 3.960 -0.015 0.000 0.188 102 G C -1.478 173.396 174.900 -0.044 0.000 1.126 102 G CA -0.383 44.723 45.100 0.011 0.000 0.796 102 G HN 0.477 nan 8.290 nan 0.000 0.631 103 V N -0.703 119.189 119.914 -0.038 0.000 2.971 103 V HA 0.650 4.761 4.120 -0.015 0.000 0.309 103 V C -1.076 174.985 176.094 -0.055 0.000 1.130 103 V CA -0.516 61.754 62.300 -0.051 0.000 0.964 103 V CB 2.269 34.079 31.823 -0.022 0.000 1.029 103 V HN 0.565 nan 8.190 nan 0.000 0.427 104 V N 4.156 124.027 119.914 -0.072 0.000 2.524 104 V HA 0.470 4.581 4.120 -0.015 0.000 0.297 104 V C 0.025 176.088 176.094 -0.053 0.000 1.035 104 V CA -1.070 61.193 62.300 -0.062 0.000 0.867 104 V CB 1.580 33.354 31.823 -0.082 0.000 1.004 104 V HN 0.913 nan 8.190 nan 0.000 0.426 105 K N 3.663 124.043 120.400 -0.033 0.000 3.156 105 K HA -0.236 4.075 4.320 -0.015 0.000 0.266 105 K C 1.000 177.587 176.600 -0.022 0.000 0.966 105 K CA 0.775 57.049 56.287 -0.022 0.000 0.719 105 K CB -1.193 31.295 32.500 -0.019 0.000 1.333 105 K HN 1.666 nan 8.250 nan 0.000 0.468 106 G N -1.445 107.342 108.800 -0.021 0.000 2.137 106 G HA2 -0.263 3.688 3.960 -0.015 0.000 0.237 106 G HA3 -0.263 3.688 3.960 -0.015 0.000 0.237 106 G C -0.111 174.775 174.900 -0.023 0.000 1.002 106 G CA -0.006 45.086 45.100 -0.013 0.000 0.702 106 G HN 0.316 nan 8.290 nan 0.000 0.515 107 V N 0.417 120.301 119.914 -0.049 0.000 2.524 107 V HA 0.413 4.524 4.120 -0.015 0.000 0.297 107 V C 0.442 176.475 176.094 -0.102 0.000 1.035 107 V CA -1.413 60.839 62.300 -0.080 0.000 0.867 107 V CB 1.912 33.659 31.823 -0.127 0.000 1.004 107 V HN 0.347 nan 8.190 nan 0.000 0.426 108 E N 2.989 123.138 120.200 -0.085 0.000 2.652 108 E HA 0.072 4.413 4.350 -0.015 0.000 0.255 108 E C -0.991 175.476 176.600 -0.223 0.000 0.952 108 E CA 0.555 56.884 56.400 -0.119 0.000 0.947 108 E CB 0.996 30.665 29.700 -0.051 0.000 0.912 108 E HN 0.470 nan 8.360 nan 0.000 0.489 109 V N 5.032 124.773 119.914 -0.288 0.000 2.656 109 V HA 0.232 4.343 4.120 -0.015 0.000 0.307 109 V C -0.428 175.426 176.094 -0.401 0.000 1.051 109 V CA -0.930 61.180 62.300 -0.315 0.000 0.893 109 V CB 2.293 33.960 31.823 -0.261 0.000 0.999 109 V HN 0.552 nan 8.190 nan 0.000 0.426 110 D N 2.965 123.176 120.400 -0.315 0.000 2.256 110 D HA 0.492 5.122 4.640 -0.015 0.000 0.240 110 D C -0.712 175.498 176.300 -0.150 0.000 1.062 110 D CA -0.138 53.758 54.000 -0.174 0.000 0.832 110 D CB 2.488 43.282 40.800 -0.011 0.000 1.135 110 D HN 0.223 nan 8.370 nan 0.000 0.484 111 V N 2.408 122.253 119.914 -0.115 0.000 2.398 111 V HA 0.374 4.485 4.120 -0.015 0.000 0.286 111 V C 0.098 176.099 176.094 -0.154 0.000 1.026 111 V CA -0.707 61.496 62.300 -0.163 0.000 0.868 111 V CB 1.959 33.691 31.823 -0.152 0.000 0.982 111 V HN 0.276 nan 8.190 nan 0.000 0.443 112 V N 7.109 126.809 119.914 -0.357 0.000 2.482 112 V HA 0.409 4.520 4.120 -0.015 0.000 0.295 112 V C -2.490 173.393 176.094 -0.352 0.000 1.026 112 V CA -1.894 60.107 62.300 -0.498 0.000 0.856 112 V CB 2.180 33.216 31.823 -1.312 0.000 1.001 112 V HN 0.717 nan 8.190 nan 0.000 0.424 113 P HA 0.400 nan 4.420 nan 0.000 0.276 113 P C -0.611 176.644 177.300 -0.076 0.000 1.230 113 P CA -0.044 63.041 63.100 -0.024 0.000 0.776 113 P CB 0.770 32.471 31.700 0.002 0.000 0.888 114 C N 1.978 121.267 119.300 -0.018 0.000 3.307 114 C HA 0.477 4.928 4.460 -0.015 0.000 0.333 114 C C -0.798 174.189 174.990 -0.005 0.000 1.291 114 C CA -1.245 57.740 59.018 -0.055 0.000 1.273 114 C CB -0.043 27.754 27.740 0.094 0.000 1.580 114 C HN 0.499 nan 8.230 nan 0.000 0.481 115 Y N 1.454 121.829 120.300 0.125 0.000 2.610 115 Y HA 0.248 4.789 4.550 -0.015 0.000 0.332 115 Y C 1.138 177.088 175.900 0.083 0.000 1.201 115 Y CA 0.430 58.600 58.100 0.116 0.000 1.465 115 Y CB 0.642 39.179 38.460 0.128 0.000 1.283 115 Y HN 0.753 nan 8.280 nan 0.000 0.563 116 K N 4.899 125.427 120.400 0.215 0.000 2.363 116 K HA 0.347 4.658 4.320 -0.015 0.000 0.289 116 K C -1.649 175.041 176.600 0.150 0.000 1.063 116 K CA 0.032 56.384 56.287 0.107 0.000 0.967 116 K CB -0.180 32.346 32.500 0.044 0.000 0.987 116 K HN 0.595 nan 8.250 nan 0.000 0.473 117 L N 4.958 126.275 121.223 0.158 0.000 2.410 117 L HA 0.464 4.795 4.340 -0.015 0.000 0.270 117 L C -0.707 176.354 176.870 0.319 0.000 0.983 117 L CA -1.127 53.871 54.840 0.263 0.000 0.822 117 L CB 1.884 44.195 42.059 0.419 0.000 1.285 117 L HN 0.434 nan 8.230 nan 0.000 0.409 118 K N 2.616 123.170 120.400 0.256 0.000 2.206 118 K HA 0.596 4.906 4.320 -0.015 0.000 0.264 118 K C -0.686 176.048 176.600 0.223 0.000 0.967 118 K CA -0.745 55.697 56.287 0.258 0.000 0.844 118 K CB 1.519 34.103 32.500 0.139 0.000 1.099 118 K HN 0.601 nan 8.250 nan 0.000 0.441 119 E N 0.696 121.029 120.200 0.221 0.000 7.553 119 E HA -0.143 4.198 4.350 -0.015 0.000 0.436 119 E C -2.448 173.973 176.600 -0.298 0.000 0.418 119 E CA -0.111 56.278 56.400 -0.019 0.000 0.779 119 E CB -0.863 28.833 29.700 -0.007 0.000 0.959 119 E HN 0.413 nan 8.360 nan 0.000 0.263 120 P HA -0.019 nan 4.420 nan 0.000 0.306 120 P C -0.440 176.685 177.300 -0.291 0.000 1.301 120 P CA 0.046 62.694 63.100 -0.752 0.000 0.744 120 P CB 0.328 31.568 31.700 -0.767 0.000 1.400 121 K N -2.584 117.699 120.400 -0.196 0.000 3.160 121 K HA -0.199 4.112 4.320 -0.015 0.000 0.280 121 K C 0.087 176.648 176.600 -0.065 0.000 1.154 121 K CA 0.699 56.927 56.287 -0.098 0.000 0.822 121 K CB -2.257 30.195 32.500 -0.080 0.000 1.239 121 K HN 0.387 nan 8.250 nan 0.000 0.489 122 N N 0.522 119.188 118.700 -0.057 0.000 2.545 122 N HA 0.234 4.965 4.740 -0.015 0.000 0.283 122 N C -0.817 174.724 175.510 0.051 0.000 1.596 122 N CA -0.328 52.716 53.050 -0.010 0.000 0.862 122 N CB 0.599 39.087 38.487 0.001 0.000 1.422 122 N HN 0.385 nan 8.380 nan 0.000 0.489 123 I N -3.583 117.021 120.570 0.058 0.000 2.957 123 I HA 0.580 4.741 4.170 -0.015 0.000 0.310 123 I C 0.503 176.682 176.117 0.104 0.000 1.063 123 I CA -0.833 60.545 61.300 0.131 0.000 1.033 123 I CB 2.609 40.691 38.000 0.137 0.000 1.230 123 I HN -0.269 nan 8.210 nan 0.000 0.447 124 K N 0.772 121.251 120.400 0.132 0.000 2.462 124 K HA 0.276 4.587 4.320 -0.015 0.000 0.201 124 K C 0.248 176.873 176.600 0.042 0.000 1.268 124 K CA 0.386 56.726 56.287 0.088 0.000 0.933 124 K CB 0.731 33.308 32.500 0.128 0.000 1.162 124 K HN 0.899 nan 8.250 nan 0.000 0.527 125 S N -1.261 114.466 115.700 0.046 0.000 2.851 125 S HA 0.521 4.981 4.470 -0.015 0.000 0.317 125 S C 0.717 175.338 174.600 0.035 0.000 1.144 125 S CA -0.485 57.725 58.200 0.017 0.000 0.862 125 S CB 1.266 64.451 63.200 -0.025 0.000 1.259 125 S HN 0.030 nan 8.310 nan 0.000 0.564 126 A N 0.131 122.963 122.820 0.020 0.000 2.066 126 A HA 0.150 4.461 4.320 -0.015 0.000 0.218 126 A C 1.861 179.441 177.584 -0.006 0.000 1.157 126 A CA 1.062 53.103 52.037 0.007 0.000 0.670 126 A CB -0.977 18.024 19.000 0.001 0.000 0.804 126 A HN 0.606 nan 8.150 nan 0.000 0.453 127 V N 0.324 120.258 119.914 0.033 0.000 2.358 127 V HA -0.204 3.907 4.120 -0.015 0.000 0.246 127 V C 1.944 178.159 176.094 0.202 0.000 1.047 127 V CA 2.222 64.596 62.300 0.123 0.000 1.035 127 V CB -0.485 31.361 31.823 0.040 0.000 0.658 127 V HN 0.550 nan 8.190 nan 0.000 0.452 128 D N -0.614 119.877 120.400 0.151 0.000 2.312 128 D HA -0.072 4.559 4.640 -0.015 0.000 0.211 128 D C 2.209 178.660 176.300 0.250 0.000 0.964 128 D CA 0.481 54.608 54.000 0.211 0.000 0.877 128 D CB 0.026 40.972 40.800 0.245 0.000 0.924 128 D HN 0.447 nan 8.370 nan 0.000 0.515 129 R N 0.261 120.848 120.500 0.146 0.000 2.148 129 R HA -0.015 4.316 4.340 -0.015 0.000 0.223 129 R C 2.064 178.344 176.300 -0.033 0.000 1.088 129 R CA 0.674 56.880 56.100 0.177 0.000 0.985 129 R CB -0.508 29.862 30.300 0.117 0.000 0.880 129 R HN 0.073 nan 8.270 nan 0.000 0.451 130 T N 1.851 116.206 114.554 -0.332 0.000 2.708 130 T HA -0.059 4.282 4.350 -0.015 0.000 0.266 130 T C -1.010 173.412 174.700 -0.464 0.000 1.037 130 T CA 1.192 62.920 62.100 -0.619 0.000 1.146 130 T CB -1.005 67.424 68.868 -0.731 0.000 0.865 130 T HN 0.160 nan 8.240 nan 0.000 0.435 131 P HA -0.058 nan 4.420 nan 0.000 0.216 131 P C 0.946 178.081 177.300 -0.276 0.000 1.150 131 P CA 1.126 63.979 63.100 -0.412 0.000 0.843 131 P CB -0.226 31.186 31.700 -0.481 0.000 0.787 132 F N -2.144 117.825 119.950 0.031 0.000 2.293 132 F HA -0.089 4.428 4.527 -0.016 0.000 0.297 132 F C 2.630 178.541 175.800 0.185 0.000 1.089 132 F CA 0.995 59.064 58.000 0.115 0.000 1.377 132 F CB -0.971 38.102 39.000 0.122 0.000 1.051 132 F HN 0.089 nan 8.300 nan 0.000 0.511 133 H N -1.575 117.532 119.070 0.062 0.000 2.289 133 H HA -0.273 4.274 4.556 -0.015 0.000 0.296 133 H C 2.163 177.562 175.328 0.118 0.000 1.091 133 H CA 1.919 57.914 56.048 -0.087 0.000 1.274 133 H CB -0.405 28.981 29.762 -0.627 0.000 1.364 133 H HN 0.297 nan 8.280 nan 0.000 0.490 134 H N 1.252 120.383 119.070 0.102 0.000 2.299 134 H HA -0.093 4.453 4.556 -0.016 0.000 0.302 134 H C 2.418 177.816 175.328 0.117 0.000 1.078 134 H CA 2.055 58.149 56.048 0.076 0.000 1.323 134 H CB -0.112 29.626 29.762 -0.041 0.000 1.381 134 H HN 0.160 nan 8.280 nan 0.000 0.498 135 K N -0.747 119.559 120.400 -0.156 0.000 2.044 135 K HA -0.243 4.068 4.320 -0.015 0.000 0.210 135 K C 2.296 178.898 176.600 0.003 0.000 1.049 135 K CA 1.881 58.084 56.287 -0.140 0.000 0.927 135 K CB -0.668 31.838 32.500 0.010 0.000 0.713 135 K HN 0.465 nan 8.250 nan 0.000 0.443 136 W N 1.053 122.368 121.300 0.024 0.000 2.363 136 W HA -0.129 4.521 4.660 -0.016 0.000 0.296 136 W C 1.514 178.064 176.519 0.051 0.000 1.212 136 W CA 1.275 58.656 57.345 0.061 0.000 1.260 136 W CB 0.019 29.544 29.460 0.109 0.000 1.131 136 W HN 0.068 nan 8.180 nan 0.000 0.530 137 L N 0.010 121.405 121.223 0.287 0.000 2.375 137 L HA 0.031 4.362 4.340 -0.015 0.000 0.215 137 L C 1.201 178.074 176.870 0.004 0.000 1.108 137 L CA 0.310 55.271 54.840 0.202 0.000 0.830 137 L CB -0.524 41.770 42.059 0.391 0.000 0.959 137 L HN -0.201 nan 8.230 nan 0.000 0.457 138 E N -0.091 120.048 120.200 -0.102 0.000 2.344 138 E HA 0.198 4.539 4.350 -0.015 0.000 0.270 138 E C 0.895 177.419 176.600 -0.126 0.000 1.021 138 E CA 0.757 57.083 56.400 -0.124 0.000 0.887 138 E CB 0.622 30.138 29.700 -0.306 0.000 0.997 138 E HN 0.301 nan 8.360 nan 0.000 0.429 139 G N 5.356 114.109 108.800 -0.078 0.000 2.527 139 G HA2 -0.348 3.603 3.960 -0.015 0.000 0.218 139 G HA3 -0.348 3.603 3.960 -0.015 0.000 0.218 139 G C 1.183 176.021 174.900 -0.104 0.000 1.177 139 G CA 0.344 45.389 45.100 -0.091 0.000 0.695 139 G HN 0.624 nan 8.290 nan 0.000 0.517 140 R N -0.238 120.167 120.500 -0.158 0.000 2.148 140 R HA 0.271 4.602 4.340 -0.015 0.000 0.223 140 R C 2.286 178.552 176.300 -0.056 0.000 1.088 140 R CA 1.321 57.323 56.100 -0.163 0.000 0.985 140 R CB -0.116 29.983 30.300 -0.335 0.000 0.880 140 R HN 0.468 nan 8.270 nan 0.000 0.451 141 I N 0.798 121.364 120.570 -0.008 0.000 3.860 141 I HA 0.012 4.172 4.170 -0.015 0.000 0.319 141 I C -0.082 176.058 176.117 0.038 0.000 1.279 141 I CA 0.214 61.544 61.300 0.051 0.000 1.220 141 I CB 0.157 38.224 38.000 0.111 0.000 1.027 141 I HN -0.173 nan 8.210 nan 0.000 0.428 142 K N 0.516 120.923 120.400 0.012 0.000 2.489 142 K HA 0.243 4.553 4.320 -0.015 0.000 0.278 142 K C 1.296 177.900 176.600 0.006 0.000 1.000 142 K CA 0.999 57.290 56.287 0.007 0.000 1.012 142 K CB -0.075 32.419 32.500 -0.009 0.000 0.903 142 K HN 0.376 nan 8.250 nan 0.000 0.485 143 G N 2.556 111.359 108.800 0.006 0.000 2.245 143 G HA2 -0.330 3.620 3.960 -0.015 0.000 0.264 143 G HA3 -0.330 3.620 3.960 -0.015 0.000 0.264 143 G C 0.381 175.290 174.900 0.014 0.000 0.985 143 G CA 0.578 45.681 45.100 0.005 0.000 0.625 143 G HN 0.647 nan 8.290 nan 0.000 0.536 144 K N 0.518 120.935 120.400 0.028 0.000 2.537 144 K HA 0.190 4.501 4.320 -0.015 0.000 0.206 144 K C 1.512 178.142 176.600 0.050 0.000 1.041 144 K CA 0.286 56.601 56.287 0.046 0.000 1.090 144 K CB 0.524 33.065 32.500 0.068 0.000 0.833 144 K HN 0.492 nan 8.250 nan 0.000 0.493 145 E N 1.024 121.241 120.200 0.028 0.000 2.072 145 E HA -0.161 4.180 4.350 -0.015 0.000 0.191 145 E C 1.064 177.660 176.600 -0.008 0.000 0.985 145 E CA 1.054 57.467 56.400 0.021 0.000 0.801 145 E CB -0.264 29.437 29.700 0.001 0.000 0.750 145 E HN 0.181 nan 8.360 nan 0.000 0.452 146 N N 1.141 119.824 118.700 -0.027 0.000 2.244 146 N HA -0.102 4.629 4.740 -0.015 0.000 0.183 146 N C 1.655 177.141 175.510 -0.039 0.000 1.016 146 N CA 0.829 53.844 53.050 -0.058 0.000 0.866 146 N CB -0.096 38.351 38.487 -0.066 0.000 0.980 146 N HN 0.229 nan 8.380 nan 0.000 0.430 147 E N 0.758 120.968 120.200 0.017 0.000 2.058 147 E HA -0.106 4.235 4.350 -0.015 0.000 0.194 147 E C 2.142 178.799 176.600 0.096 0.000 0.997 147 E CA 0.683 57.131 56.400 0.079 0.000 0.801 147 E CB -0.548 29.229 29.700 0.128 0.000 0.746 147 E HN 0.140 nan 8.360 nan 0.000 0.450 148 V N 1.336 121.303 119.914 0.089 0.000 2.287 148 V HA -0.265 3.846 4.120 -0.015 0.000 0.248 148 V C 2.475 178.591 176.094 0.036 0.000 1.053 148 V CA 2.021 64.384 62.300 0.105 0.000 1.027 148 V CB -0.513 31.381 31.823 0.119 0.000 0.646 148 V HN 0.156 nan 8.190 nan 0.000 0.447 149 R N -0.502 119.982 120.500 -0.027 0.000 2.075 149 R HA -0.061 4.270 4.340 -0.015 0.000 0.232 149 R C 2.304 178.538 176.300 -0.111 0.000 1.126 149 R CA 1.292 57.337 56.100 -0.090 0.000 0.963 149 R CB -0.437 29.782 30.300 -0.135 0.000 0.858 149 R HN 0.409 nan 8.270 nan 0.000 0.435 150 L N 0.249 121.379 121.223 -0.154 0.000 2.012 150 L HA -0.234 4.097 4.340 -0.015 0.000 0.210 150 L C 2.323 179.016 176.870 -0.294 0.000 1.073 150 L CA 0.932 55.586 54.840 -0.310 0.000 0.748 150 L CB -0.466 41.258 42.059 -0.558 0.000 0.891 150 L HN 0.219 nan 8.230 nan 0.000 0.431 151 L N -0.067 121.124 121.223 -0.053 0.000 2.017 151 L HA -0.213 4.118 4.340 -0.015 0.000 0.208 151 L C 2.485 179.422 176.870 0.111 0.000 1.073 151 L CA 1.834 56.823 54.840 0.249 0.000 0.745 151 L CB -0.511 41.766 42.059 0.362 0.000 0.894 151 L HN 0.086 nan 8.230 nan 0.000 0.432 152 K N -0.608 119.767 120.400 -0.043 0.000 2.063 152 K HA -0.110 4.201 4.320 -0.015 0.000 0.208 152 K C 2.014 178.472 176.600 -0.236 0.000 1.048 152 K CA 1.306 57.402 56.287 -0.318 0.000 0.928 152 K CB -0.812 31.352 32.500 -0.560 0.000 0.713 152 K HN 0.554 nan 8.250 nan 0.000 0.442 153 G N 0.811 109.556 108.800 -0.093 0.000 2.422 153 G HA2 -0.269 3.682 3.960 -0.015 0.000 0.218 153 G HA3 -0.269 3.682 3.960 -0.015 0.000 0.218 153 G C 1.345 176.296 174.900 0.085 0.000 1.146 153 G CA 0.443 45.556 45.100 0.022 0.000 0.769 153 G HN 0.226 nan 8.290 nan 0.000 0.547 154 F N 1.104 120.987 119.950 -0.111 0.000 2.102 154 F HA 0.060 4.574 4.527 -0.021 0.000 0.298 154 F C 2.466 178.202 175.800 -0.107 0.000 1.105 154 F CA 1.146 58.965 58.000 -0.301 0.000 1.239 154 F CB -0.170 38.661 39.000 -0.282 0.000 0.991 154 F HN 0.041 nan 8.300 nan 0.000 0.474 155 L N 0.149 121.417 121.223 0.075 0.000 2.046 155 L HA -0.222 4.108 4.340 -0.015 0.000 0.208 155 L C 2.559 179.450 176.870 0.036 0.000 1.077 155 L CA 1.684 56.542 54.840 0.030 0.000 0.747 155 L CB -0.725 41.372 42.059 0.063 0.000 0.896 155 L HN 0.095 nan 8.230 nan 0.000 0.432 156 K N 0.347 120.780 120.400 0.055 0.000 2.097 156 K HA -0.125 4.186 4.320 -0.015 0.000 0.205 156 K C 2.057 178.667 176.600 0.017 0.000 1.050 156 K CA 1.171 57.515 56.287 0.094 0.000 0.938 156 K CB -0.022 32.526 32.500 0.081 0.000 0.718 156 K HN 0.266 nan 8.250 nan 0.000 0.442 157 A N 0.967 123.758 122.820 -0.048 0.000 2.119 157 A HA -0.042 4.269 4.320 -0.015 0.000 0.217 157 A C 1.256 178.771 177.584 -0.115 0.000 1.153 157 A CA 0.976 52.972 52.037 -0.070 0.000 0.692 157 A CB -0.132 18.820 19.000 -0.081 0.000 0.799 157 A HN 0.343 nan 8.150 nan 0.000 0.458 158 N N -0.889 117.719 118.700 -0.153 0.000 2.214 158 N HA 0.177 4.908 4.740 -0.015 0.000 0.214 158 N C 0.869 176.347 175.510 -0.053 0.000 1.132 158 N CA 0.764 53.731 53.050 -0.139 0.000 0.856 158 N CB 0.739 39.080 38.487 -0.242 0.000 1.020 158 N HN 0.543 nan 8.380 nan 0.000 0.509 159 G N 2.033 110.824 108.800 -0.015 0.000 2.143 159 G HA2 -0.244 3.707 3.960 -0.015 0.000 0.248 159 G HA3 -0.244 3.707 3.960 -0.015 0.000 0.248 159 G C 0.463 175.388 174.900 0.042 0.000 0.991 159 G CA 0.442 45.549 45.100 0.012 0.000 0.689 159 G HN 0.510 nan 8.290 nan 0.000 0.522 160 I N -3.408 117.210 120.570 0.080 0.000 3.658 160 I HA 0.550 4.711 4.170 -0.015 0.000 0.328 160 I C 0.061 176.307 176.117 0.216 0.000 1.567 160 I CA -1.135 60.246 61.300 0.134 0.000 1.078 160 I CB 0.302 38.402 38.000 0.167 0.000 1.267 160 I HN 0.031 nan 8.210 nan 0.000 0.495 161 Y N 2.652 122.994 120.300 0.070 0.000 2.341 161 Y HA 0.731 5.272 4.550 -0.015 0.000 0.340 161 Y C 0.340 176.300 175.900 0.100 0.000 0.997 161 Y CA -0.213 57.947 58.100 0.100 0.000 1.149 161 Y CB 0.989 39.498 38.460 0.082 0.000 1.171 161 Y HN 0.412 nan 8.280 nan 0.000 0.494 162 G N 3.458 111.954 108.800 -0.506 0.000 2.931 162 G HA2 0.293 4.244 3.960 -0.015 0.000 0.675 162 G HA3 0.293 4.244 3.960 -0.015 0.000 0.675 162 G C -0.317 174.483 174.900 -0.166 0.000 1.339 162 G CA -0.350 44.508 45.100 -0.403 0.000 0.866 162 G HN 1.181 nan 8.290 nan 0.000 0.616 163 A N 1.349 124.095 122.820 -0.124 0.000 2.275 163 A HA 0.446 4.757 4.320 -0.015 0.000 0.212 163 A C 1.219 178.785 177.584 -0.029 0.000 1.201 163 A CA 1.326 53.326 52.037 -0.061 0.000 0.843 163 A CB -0.186 18.798 19.000 -0.027 0.000 0.873 163 A HN 1.079 nan 8.150 nan 0.000 0.492 164 E N -1.045 119.139 120.200 -0.027 0.000 2.392 164 E HA -0.018 4.323 4.350 -0.015 0.000 0.256 164 E C 0.122 176.744 176.600 0.037 0.000 1.145 164 E CA -0.422 55.997 56.400 0.033 0.000 0.929 164 E CB 0.293 30.008 29.700 0.024 0.000 0.998 164 E HN 0.361 nan 8.360 nan 0.000 0.442 165 Y N 0.745 121.043 120.300 -0.003 0.000 2.516 165 Y HA -0.019 4.523 4.550 -0.014 0.000 0.291 165 Y C 2.496 178.380 175.900 -0.025 0.000 1.131 165 Y CA 1.353 59.463 58.100 0.018 0.000 1.281 165 Y CB 0.216 38.716 38.460 0.067 0.000 1.013 165 Y HN 0.606 nan 8.280 nan 0.000 0.554 166 K N -0.743 119.618 120.400 -0.065 0.000 2.209 166 K HA -0.117 4.194 4.320 -0.015 0.000 0.204 166 K C 1.322 177.791 176.600 -0.220 0.000 1.048 166 K CA 1.624 57.675 56.287 -0.394 0.000 0.940 166 K CB 0.045 32.139 32.500 -0.677 0.000 0.729 166 K HN 0.259 nan 8.250 nan 0.000 0.451 167 V N 0.183 120.005 119.914 -0.154 0.000 2.908 167 V HA 0.045 4.156 4.120 -0.015 0.000 0.240 167 V C 0.398 176.412 176.094 -0.133 0.000 1.117 167 V CA 0.108 62.340 62.300 -0.114 0.000 1.133 167 V CB -0.176 31.602 31.823 -0.075 0.000 0.857 167 V HN 0.309 nan 8.190 nan 0.000 0.478 168 R N 0.545 120.930 120.500 -0.192 0.000 3.502 168 R HA -0.177 4.154 4.340 -0.015 0.000 0.266 168 R C 0.618 176.852 176.300 -0.110 0.000 1.077 168 R CA 0.524 56.493 56.100 -0.218 0.000 0.718 168 R CB -2.175 27.921 30.300 -0.340 0.000 1.120 168 R HN 0.611 nan 8.270 nan 0.000 0.457 169 G N -0.000 108.772 108.800 -0.047 0.000 2.849 169 G HA2 0.582 4.533 3.960 -0.015 0.000 0.174 169 G HA3 0.582 4.533 3.960 -0.015 0.000 0.174 169 G C -0.584 174.361 174.900 0.074 0.000 1.370 169 G CA -0.721 44.428 45.100 0.082 0.000 1.040 169 G HN 0.060 nan 8.290 nan 0.000 0.582 170 F N 1.201 121.130 119.950 -0.035 0.000 2.411 170 F HA 0.437 4.956 4.527 -0.014 0.000 0.350 170 F C 1.250 177.038 175.800 -0.019 0.000 1.114 170 F CA -0.916 57.084 58.000 0.000 0.000 1.135 170 F CB 1.556 40.585 39.000 0.049 0.000 1.120 170 F HN 0.377 nan 8.300 nan 0.000 0.495 171 S N 1.502 117.282 115.700 0.133 0.000 2.624 171 S HA 0.373 4.833 4.470 -0.015 0.000 0.263 171 S C 1.350 176.122 174.600 0.286 0.000 1.287 171 S CA -0.294 57.961 58.200 0.091 0.000 0.990 171 S CB 1.214 64.484 63.200 0.117 0.000 0.950 171 S HN 0.806 nan 8.310 nan 0.000 0.561 172 G N 0.305 109.302 108.800 0.329 0.000 2.421 172 G HA2 -0.218 3.733 3.960 -0.015 0.000 0.216 172 G HA3 -0.218 3.733 3.960 -0.015 0.000 0.216 172 G C 1.172 176.327 174.900 0.425 0.000 1.171 172 G CA 0.946 46.338 45.100 0.486 0.000 0.775 172 G HN 0.808 nan 8.290 nan 0.000 0.543 173 Y N 1.118 121.564 120.300 0.245 0.000 2.114 173 Y HA -0.169 4.372 4.550 -0.015 0.000 0.282 173 Y C 2.520 178.533 175.900 0.188 0.000 1.165 173 Y CA 1.504 59.738 58.100 0.223 0.000 1.148 173 Y CB -0.718 37.887 38.460 0.241 0.000 0.972 173 Y HN 0.148 nan 8.280 nan 0.000 0.504 174 L N -0.150 121.125 121.223 0.088 0.000 2.012 174 L HA -0.245 4.086 4.340 -0.015 0.000 0.210 174 L C 2.463 179.421 176.870 0.146 0.000 1.073 174 L CA 2.138 56.978 54.840 -0.000 0.000 0.748 174 L CB -1.434 40.670 42.059 0.076 0.000 0.891 174 L HN 0.403 nan 8.230 nan 0.000 0.431 175 C N -0.139 119.329 119.300 0.281 0.000 2.413 175 C HA -0.141 4.310 4.460 -0.015 0.000 0.276 175 C C 2.570 177.711 174.990 0.252 0.000 1.248 175 C CA 1.029 60.225 59.018 0.297 0.000 1.742 175 C CB -1.016 26.910 27.740 0.311 0.000 2.017 175 C HN 0.603 nan 8.230 nan 0.000 0.481 176 E N 0.627 120.972 120.200 0.242 0.000 2.072 176 E HA -0.126 4.215 4.350 -0.015 0.000 0.191 176 E C 2.152 178.882 176.600 0.216 0.000 0.985 176 E CA 0.886 57.435 56.400 0.247 0.000 0.801 176 E CB -0.246 29.643 29.700 0.315 0.000 0.750 176 E HN 0.620 nan 8.360 nan 0.000 0.452 177 L N 0.861 122.134 121.223 0.082 0.000 2.013 177 L HA -0.249 4.082 4.340 -0.015 0.000 0.212 177 L C 2.586 179.548 176.870 0.153 0.000 1.073 177 L CA 1.176 56.033 54.840 0.029 0.000 0.753 177 L CB -0.572 41.314 42.059 -0.288 0.000 0.890 177 L HN 0.196 nan 8.230 nan 0.000 0.432 178 L N -0.761 120.580 121.223 0.198 0.000 2.083 178 L HA -0.239 4.092 4.340 -0.015 0.000 0.209 178 L C 2.531 179.651 176.870 0.417 0.000 1.083 178 L CA 0.879 55.933 54.840 0.356 0.000 0.752 178 L CB -0.359 41.982 42.059 0.471 0.000 0.899 178 L HN 0.264 nan 8.230 nan 0.000 0.433 179 I N -0.869 119.895 120.570 0.324 0.000 2.353 179 I HA -0.176 3.984 4.170 -0.015 0.000 0.248 179 I C 2.492 178.758 176.117 0.248 0.000 1.119 179 I CA 1.141 62.614 61.300 0.288 0.000 1.417 179 I CB -0.744 37.396 38.000 0.234 0.000 1.078 179 I HN 0.037 nan 8.210 nan 0.000 0.421 180 V N 0.368 120.432 119.914 0.249 0.000 2.427 180 V HA -0.276 3.835 4.120 -0.015 0.000 0.248 180 V C 2.352 178.566 176.094 0.199 0.000 1.051 180 V CA 1.548 63.978 62.300 0.216 0.000 1.048 180 V CB -0.703 31.296 31.823 0.292 0.000 0.666 180 V HN 0.231 nan 8.190 nan 0.000 0.456 181 F N -0.319 119.653 119.950 0.036 0.000 2.146 181 F HA -0.171 4.346 4.527 -0.017 0.000 0.298 181 F C 2.053 177.727 175.800 -0.210 0.000 1.096 181 F CA 1.813 59.722 58.000 -0.152 0.000 1.275 181 F CB -0.102 38.688 39.000 -0.349 0.000 1.008 181 F HN 0.189 nan 8.300 nan 0.000 0.480 182 Y N -1.131 119.316 120.300 0.245 0.000 2.507 182 Y HA 0.331 4.874 4.550 -0.012 0.000 0.263 182 Y C 2.047 177.986 175.900 0.064 0.000 1.093 182 Y CA 0.428 58.609 58.100 0.136 0.000 1.285 182 Y CB 0.228 38.812 38.460 0.207 0.000 1.115 182 Y HN 0.155 nan 8.280 nan 0.000 0.533 183 G N -0.278 108.652 108.800 0.217 0.000 2.313 183 G HA2 -0.224 3.727 3.960 -0.015 0.000 0.215 183 G HA3 -0.224 3.727 3.960 -0.015 0.000 0.215 183 G C 0.333 175.314 174.900 0.136 0.000 1.023 183 G CA 0.178 45.355 45.100 0.129 0.000 0.626 183 G HN 0.602 nan 8.290 nan 0.000 0.503 184 S N -1.125 114.672 115.700 0.161 0.000 2.638 184 S HA 0.683 5.144 4.470 -0.015 0.000 0.274 184 S C 0.463 175.154 174.600 0.153 0.000 1.157 184 S CA 0.253 58.539 58.200 0.143 0.000 0.826 184 S CB 1.441 64.700 63.200 0.099 0.000 1.139 184 S HN 1.148 nan 8.310 nan 0.000 0.474 185 F N 0.753 120.718 119.950 0.026 0.000 2.102 185 F HA -0.005 4.510 4.527 -0.019 0.000 0.298 185 F C 1.780 177.522 175.800 -0.096 0.000 1.105 185 F CA 1.618 59.601 58.000 -0.028 0.000 1.239 185 F CB -0.174 38.799 39.000 -0.046 0.000 0.991 185 F HN 0.528 nan 8.300 nan 0.000 0.474 186 L N 0.799 121.932 121.223 -0.150 0.000 2.093 186 L HA -0.122 4.208 4.340 -0.015 0.000 0.208 186 L C 2.142 178.838 176.870 -0.291 0.000 1.085 186 L CA 1.812 56.492 54.840 -0.266 0.000 0.755 186 L CB -1.034 41.017 42.059 -0.012 0.000 0.904 186 L HN 0.156 nan 8.230 nan 0.000 0.435 187 E N -1.194 118.905 120.200 -0.168 0.000 2.152 187 E HA -0.127 4.214 4.350 -0.015 0.000 0.192 187 E C 2.019 178.411 176.600 -0.347 0.000 0.983 187 E CA 1.420 57.728 56.400 -0.154 0.000 0.818 187 E CB -0.168 29.542 29.700 0.018 0.000 0.758 187 E HN 0.466 nan 8.360 nan 0.000 0.467 188 T N -0.294 114.064 114.554 -0.327 0.000 2.643 188 T HA -0.137 4.204 4.350 -0.015 0.000 0.264 188 T C 1.906 176.219 174.700 -0.645 0.000 1.045 188 T CA 1.533 63.364 62.100 -0.449 0.000 1.155 188 T CB -0.479 68.344 68.868 -0.074 0.000 0.863 188 T HN -0.004 nan 8.240 nan 0.000 0.420 189 V N 1.493 120.958 119.914 -0.748 0.000 2.282 189 V HA -0.242 3.869 4.120 -0.015 0.000 0.249 189 V C 2.497 178.214 176.094 -0.628 0.000 1.057 189 V CA 1.771 63.572 62.300 -0.833 0.000 1.032 189 V CB -0.535 30.632 31.823 -1.095 0.000 0.645 189 V HN 0.459 nan 8.190 nan 0.000 0.447 190 K N -0.073 120.038 120.400 -0.482 0.000 2.063 190 K HA -0.172 4.139 4.320 -0.015 0.000 0.208 190 K C 2.006 178.390 176.600 -0.359 0.000 1.048 190 K CA 1.690 57.770 56.287 -0.345 0.000 0.928 190 K CB -0.243 32.114 32.500 -0.239 0.000 0.713 190 K HN 0.499 nan 8.250 nan 0.000 0.442 191 N N 0.131 118.550 118.700 -0.469 0.000 2.333 191 N HA -0.046 4.685 4.740 -0.015 0.000 0.178 191 N C 1.573 176.752 175.510 -0.551 0.000 1.018 191 N CA 0.812 53.620 53.050 -0.403 0.000 0.882 191 N CB 0.121 38.310 38.487 -0.496 0.000 0.984 191 N HN 0.126 nan 8.380 nan 0.000 0.434 192 A N 1.558 123.795 122.820 -0.970 0.000 2.172 192 A HA -0.043 4.267 4.320 -0.015 0.000 0.216 192 A C 2.019 179.117 177.584 -0.810 0.000 1.154 192 A CA 0.543 51.597 52.037 -1.638 0.000 0.701 192 A CB -0.287 17.719 19.000 -1.657 0.000 0.789 192 A HN 0.216 nan 8.150 nan 0.000 0.465 193 R N -0.658 119.533 120.500 -0.516 0.000 2.241 193 R HA -0.036 4.295 4.340 -0.015 0.000 0.224 193 R C 1.406 177.630 176.300 -0.127 0.000 1.101 193 R CA 1.132 57.059 56.100 -0.289 0.000 0.995 193 R CB -0.133 30.022 30.300 -0.242 0.000 0.870 193 R HN 0.423 nan 8.270 nan 0.000 0.463 194 R N -0.933 119.523 120.500 -0.074 0.000 2.432 194 R HA 0.060 4.391 4.340 -0.015 0.000 0.260 194 R C -0.455 176.023 176.300 0.297 0.000 0.935 194 R CA -0.450 55.707 56.100 0.094 0.000 1.080 194 R CB 0.384 30.745 30.300 0.102 0.000 1.155 194 R HN 0.011 nan 8.270 nan 0.000 0.531 195 W N 2.065 123.440 121.300 0.126 0.000 2.158 195 W HA 0.065 4.720 4.660 -0.009 0.000 0.339 195 W C 1.130 177.743 176.519 0.157 0.000 1.294 195 W CA -0.360 57.106 57.345 0.201 0.000 1.231 195 W CB 0.302 29.925 29.460 0.271 0.000 1.143 195 W HN -0.047 nan 8.180 nan 0.000 0.571 196 T N -0.842 113.953 114.554 0.401 0.000 2.910 196 T HA 0.446 4.786 4.350 -0.015 0.000 0.287 196 T C 1.013 175.866 174.700 0.255 0.000 1.050 196 T CA -0.988 61.267 62.100 0.258 0.000 1.011 196 T CB 1.621 70.600 68.868 0.184 0.000 1.195 196 T HN 0.521 nan 8.240 nan 0.000 0.540 197 R N 0.126 120.730 120.500 0.174 0.000 2.357 197 R HA 0.086 4.417 4.340 -0.015 0.000 0.202 197 R C 1.243 177.653 176.300 0.182 0.000 1.047 197 R CA 0.625 56.823 56.100 0.163 0.000 1.034 197 R CB -0.278 30.083 30.300 0.102 0.000 0.875 197 R HN 0.534 nan 8.270 nan 0.000 0.473 198 R N 0.465 121.061 120.500 0.161 0.000 2.472 198 R HA 0.153 4.484 4.340 -0.015 0.000 0.279 198 R C -0.376 175.963 176.300 0.066 0.000 0.953 198 R CA -0.092 56.071 56.100 0.105 0.000 1.088 198 R CB 1.136 31.479 30.300 0.072 0.000 1.197 198 R HN 0.039 nan 8.270 nan 0.000 0.536 199 T N 1.445 116.065 114.554 0.110 0.000 2.814 199 T HA 0.161 4.502 4.350 -0.015 0.000 0.297 199 T C -0.066 174.464 174.700 -0.283 0.000 0.956 199 T CA 0.175 62.258 62.100 -0.029 0.000 1.123 199 T CB 1.641 70.539 68.868 0.050 0.000 0.902 199 T HN -0.185 nan 8.240 nan 0.000 0.528 200 V N 6.072 125.836 119.914 -0.250 0.000 2.334 200 V HA 0.373 4.484 4.120 -0.015 0.000 0.281 200 V C 0.172 176.056 176.094 -0.349 0.000 1.016 200 V CA -0.692 61.414 62.300 -0.322 0.000 0.832 200 V CB 1.032 32.699 31.823 -0.259 0.000 0.999 200 V HN 0.782 nan 8.190 nan 0.000 0.439 201 I N 4.251 124.514 120.570 -0.511 0.000 2.291 201 I HA 0.280 4.441 4.170 -0.015 0.000 0.290 201 I C -0.076 175.747 176.117 -0.491 0.000 1.050 201 I CA -0.030 60.912 61.300 -0.597 0.000 1.245 201 I CB 0.839 38.352 38.000 -0.813 0.000 1.405 201 I HN 0.496 nan 8.210 nan 0.000 0.478 202 D N 6.719 126.919 120.400 -0.333 0.000 2.485 202 D HA 0.166 4.796 4.640 -0.015 0.000 0.221 202 D C 0.982 177.247 176.300 -0.059 0.000 1.112 202 D CA -0.276 53.611 54.000 -0.188 0.000 0.911 202 D CB 1.377 42.109 40.800 -0.114 0.000 1.019 202 D HN 0.237 nan 8.370 nan 0.000 0.516 203 V N 3.442 123.272 119.914 -0.140 0.000 2.287 203 V HA -0.247 3.863 4.120 -0.015 0.000 0.248 203 V C 2.515 178.711 176.094 0.169 0.000 1.053 203 V CA 2.163 64.502 62.300 0.064 0.000 1.027 203 V CB -0.711 31.021 31.823 -0.152 0.000 0.646 203 V HN 0.615 nan 8.190 nan 0.000 0.447 204 A N -0.817 122.018 122.820 0.025 0.000 2.015 204 A HA -0.167 4.143 4.320 -0.015 0.000 0.219 204 A C 2.213 179.858 177.584 0.101 0.000 1.163 204 A CA 1.525 53.618 52.037 0.093 0.000 0.646 204 A CB -0.340 18.659 19.000 -0.001 0.000 0.806 204 A HN 0.537 nan 8.150 nan 0.000 0.448 205 K N -1.327 119.117 120.400 0.073 0.000 2.404 205 K HA 0.192 4.503 4.320 -0.015 0.000 0.194 205 K C 0.830 177.484 176.600 0.089 0.000 1.023 205 K CA 0.435 56.760 56.287 0.063 0.000 1.094 205 K CB 0.014 32.529 32.500 0.025 0.000 0.841 205 K HN 0.589 nan 8.250 nan 0.000 0.523 206 G N 3.101 111.998 108.800 0.160 0.000 2.295 206 G HA2 -0.298 3.653 3.960 -0.015 0.000 0.287 206 G HA3 -0.298 3.653 3.960 -0.015 0.000 0.287 206 G C -0.370 174.608 174.900 0.129 0.000 1.055 206 G CA 0.849 46.003 45.100 0.091 0.000 0.922 206 G HN 0.480 nan 8.290 nan 0.000 0.503 207 E N -0.987 119.418 120.200 0.342 0.000 2.331 207 E HA 0.645 4.986 4.350 -0.015 0.000 0.275 207 E C -0.947 175.791 176.600 0.229 0.000 0.895 207 E CA -0.991 55.540 56.400 0.219 0.000 0.753 207 E CB 2.387 32.137 29.700 0.083 0.000 1.216 207 E HN 0.246 nan 8.360 nan 0.000 0.434 208 V N 4.206 124.230 119.914 0.184 0.000 2.604 208 V HA 0.677 4.788 4.120 -0.015 0.000 0.305 208 V C -0.114 176.007 176.094 0.044 0.000 1.043 208 V CA -0.473 61.884 62.300 0.094 0.000 0.888 208 V CB 1.525 33.469 31.823 0.202 0.000 0.995 208 V HN 0.838 nan 8.190 nan 0.000 0.429 209 R N 3.059 123.548 120.500 -0.018 0.000 2.829 209 R HA 0.640 4.970 4.340 -0.015 0.000 0.267 209 R C -1.500 174.777 176.300 -0.039 0.000 1.051 209 R CA -1.152 54.936 56.100 -0.019 0.000 0.927 209 R CB 1.606 31.884 30.300 -0.038 0.000 1.292 209 R HN 0.335 nan 8.270 nan 0.000 0.445 210 K N -0.232 120.150 120.400 -0.031 0.000 2.182 210 K HA 0.541 4.851 4.320 -0.015 0.000 0.262 210 K C -0.704 175.865 176.600 -0.052 0.000 0.957 210 K CA -0.259 56.014 56.287 -0.023 0.000 0.842 210 K CB 1.970 34.471 32.500 0.002 0.000 1.099 210 K HN 0.808 nan 8.250 nan 0.000 0.438 211 G N 1.003 109.772 108.800 -0.052 0.000 3.039 211 G HA2 0.109 4.060 3.960 -0.015 0.000 0.202 211 G HA3 0.109 4.060 3.960 -0.015 0.000 0.202 211 G C -0.053 174.834 174.900 -0.022 0.000 1.151 211 G CA -0.129 44.932 45.100 -0.066 0.000 0.836 211 G HN 0.434 nan 8.290 nan 0.000 0.598 212 E N 0.232 120.423 120.200 -0.015 0.000 2.307 212 E HA 0.232 4.573 4.350 -0.015 0.000 0.195 212 E C 0.010 176.642 176.600 0.053 0.000 0.975 212 E CA 0.832 57.243 56.400 0.019 0.000 0.878 212 E CB 0.746 30.455 29.700 0.016 0.000 0.845 212 E HN 0.532 nan 8.360 nan 0.000 0.488 213 E N -1.198 119.048 120.200 0.077 0.000 2.458 213 E HA 0.281 4.622 4.350 -0.015 0.000 0.278 213 E C -1.145 175.542 176.600 0.145 0.000 1.004 213 E CA -0.833 55.640 56.400 0.120 0.000 0.823 213 E CB 0.859 30.637 29.700 0.130 0.000 1.396 213 E HN -0.128 nan 8.360 nan 0.000 0.463 214 F N 1.806 121.759 119.950 0.005 0.000 2.543 214 F HA 0.409 4.927 4.527 -0.015 0.000 0.375 214 F C -0.866 174.926 175.800 -0.013 0.000 1.075 214 F CA 0.228 58.197 58.000 -0.051 0.000 1.225 214 F CB 0.131 39.065 39.000 -0.109 0.000 1.099 214 F HN 0.370 nan 8.300 nan 0.000 0.561 215 F N 6.292 125.813 119.950 -0.717 0.000 2.653 215 F HA 0.481 4.999 4.527 -0.016 0.000 0.327 215 F C -1.700 173.686 175.800 -0.690 0.000 1.195 215 F CA -0.947 56.745 58.000 -0.513 0.000 0.993 215 F CB 1.199 40.017 39.000 -0.304 0.000 1.259 215 F HN 0.085 nan 8.300 nan 0.000 0.478 216 V N 6.701 126.368 119.914 -0.412 0.000 2.333 216 V HA 0.257 4.368 4.120 -0.015 0.000 0.274 216 V C -0.278 175.713 176.094 -0.171 0.000 1.028 216 V CA -0.762 61.313 62.300 -0.374 0.000 0.851 216 V CB 1.148 32.711 31.823 -0.434 0.000 1.000 216 V HN 0.496 nan 8.190 nan 0.000 0.456 217 V N 4.230 124.104 119.914 -0.067 0.000 2.439 217 V HA 0.103 4.213 4.120 -0.015 0.000 0.271 217 V C 0.677 176.675 176.094 -0.160 0.000 1.040 217 V CA -0.308 62.008 62.300 0.027 0.000 1.002 217 V CB 0.874 32.666 31.823 -0.051 0.000 1.000 217 V HN 0.831 nan 8.190 nan 0.000 0.477 218 D N 8.876 129.194 120.400 -0.135 0.000 2.426 218 D HA 0.032 4.662 4.640 -0.015 0.000 0.261 218 D C -1.031 175.095 176.300 -0.291 0.000 1.245 218 D CA -1.515 52.355 54.000 -0.217 0.000 0.917 218 D CB 1.640 42.387 40.800 -0.088 0.000 1.123 218 D HN 0.301 nan 8.370 nan 0.000 0.508 219 P HA -0.147 nan 4.420 nan 0.000 0.221 219 P C 1.474 178.515 177.300 -0.432 0.000 1.145 219 P CA 0.451 63.170 63.100 -0.635 0.000 0.795 219 P CB 0.448 31.217 31.700 -1.551 0.000 0.775 220 V N -0.443 119.269 119.914 -0.337 0.000 2.535 220 V HA -0.013 4.098 4.120 -0.015 0.000 0.246 220 V C 0.879 176.910 176.094 -0.105 0.000 1.045 220 V CA 1.509 63.721 62.300 -0.147 0.000 1.058 220 V CB -0.614 31.195 31.823 -0.024 0.000 0.689 220 V HN 0.132 nan 8.190 nan 0.000 0.461 221 D N -0.774 119.576 120.400 -0.084 0.000 2.602 221 D HA 0.114 4.745 4.640 -0.015 0.000 0.245 221 D C 0.894 177.179 176.300 -0.025 0.000 1.325 221 D CA -0.326 53.648 54.000 -0.043 0.000 0.952 221 D CB 1.542 42.342 40.800 0.000 0.000 1.317 221 D HN 0.428 nan 8.370 nan 0.000 0.577 222 E N 2.795 122.977 120.200 -0.030 0.000 2.409 222 E HA -0.134 4.207 4.350 -0.015 0.000 0.198 222 E C 0.513 177.137 176.600 0.040 0.000 1.024 222 E CA 0.499 56.887 56.400 -0.020 0.000 0.861 222 E CB 0.251 29.919 29.700 -0.054 0.000 0.788 222 E HN 0.066 nan 8.360 nan 0.000 0.521 223 K N 0.977 121.413 120.400 0.059 0.000 2.418 223 K HA 0.039 4.350 4.320 -0.015 0.000 0.195 223 K C 0.653 177.378 176.600 0.208 0.000 1.035 223 K CA 0.263 56.623 56.287 0.121 0.000 1.003 223 K CB -0.069 32.469 32.500 0.063 0.000 0.793 223 K HN 0.021 nan 8.250 nan 0.000 0.494 224 R N 2.141 122.721 120.500 0.133 0.000 2.229 224 R HA 0.119 4.450 4.340 -0.015 0.000 0.328 224 R C -0.630 175.590 176.300 -0.133 0.000 1.009 224 R CA -0.309 55.803 56.100 0.020 0.000 0.864 224 R CB 0.129 30.445 30.300 0.028 0.000 1.085 224 R HN -0.188 nan 8.270 nan 0.000 0.453 225 N N 4.187 122.547 118.700 -0.566 0.000 2.402 225 N HA 0.021 4.752 4.740 -0.015 0.000 0.252 225 N C 0.355 175.596 175.510 -0.449 0.000 1.118 225 N CA -0.101 52.334 53.050 -1.026 0.000 0.945 225 N CB 0.928 38.489 38.487 -1.544 0.000 1.147 225 N HN 0.495 nan 8.380 nan 0.000 0.495 226 V N 2.898 122.622 119.914 -0.316 0.000 2.594 226 V HA -0.154 3.956 4.120 -0.015 0.000 0.253 226 V C 1.703 177.691 176.094 -0.177 0.000 1.069 226 V CA 2.003 64.201 62.300 -0.169 0.000 1.082 226 V CB -0.828 30.858 31.823 -0.227 0.000 0.680 226 V HN 0.776 nan 8.190 nan 0.000 0.469 227 A N -0.432 122.232 122.820 -0.261 0.000 2.476 227 A HA 0.583 4.894 4.320 -0.015 0.000 0.263 227 A C 2.035 179.503 177.584 -0.193 0.000 1.342 227 A CA 0.644 52.554 52.037 -0.211 0.000 0.926 227 A CB -0.379 18.540 19.000 -0.135 0.000 1.019 227 A HN 0.439 nan 8.150 nan 0.000 0.515 228 A N 0.700 123.397 122.820 -0.206 0.000 1.978 228 A HA -0.176 4.135 4.320 -0.015 0.000 0.220 228 A C 1.616 179.143 177.584 -0.094 0.000 1.170 228 A CA 1.811 53.748 52.037 -0.167 0.000 0.636 228 A CB -0.318 18.594 19.000 -0.146 0.000 0.810 228 A HN 0.517 nan 8.150 nan 0.000 0.448 229 N N -0.948 117.701 118.700 -0.085 0.000 2.336 229 N HA 0.117 4.848 4.740 -0.015 0.000 0.189 229 N C 0.005 175.442 175.510 -0.121 0.000 1.113 229 N CA -0.139 52.872 53.050 -0.066 0.000 0.858 229 N CB -0.157 38.311 38.487 -0.031 0.000 0.970 229 N HN 0.420 nan 8.380 nan 0.000 0.471 230 L N 1.929 123.054 121.223 -0.164 0.000 2.418 230 L HA 0.137 4.468 4.340 -0.015 0.000 0.274 230 L C 0.562 177.339 176.870 -0.155 0.000 1.135 230 L CA -0.388 54.320 54.840 -0.220 0.000 0.870 230 L CB 0.048 41.867 42.059 -0.401 0.000 1.154 230 L HN 0.112 nan 8.230 nan 0.000 0.462 231 S N 4.320 119.942 115.700 -0.130 0.000 2.603 231 S HA 0.169 4.630 4.470 -0.015 0.000 0.268 231 S C 1.016 175.572 174.600 -0.072 0.000 1.317 231 S CA -0.430 57.716 58.200 -0.090 0.000 1.012 231 S CB 0.925 64.072 63.200 -0.088 0.000 0.926 231 S HN 0.766 nan 8.310 nan 0.000 0.539 232 L N 0.770 121.967 121.223 -0.042 0.000 2.083 232 L HA -0.034 4.297 4.340 -0.015 0.000 0.209 232 L C 1.591 178.452 176.870 -0.015 0.000 1.083 232 L CA 2.029 56.852 54.840 -0.028 0.000 0.752 232 L CB -1.102 40.956 42.059 -0.001 0.000 0.899 232 L HN 0.747 nan 8.230 nan 0.000 0.433 233 D N -0.582 119.812 120.400 -0.010 0.000 2.183 233 D HA -0.116 4.515 4.640 -0.015 0.000 0.203 233 D C 1.825 178.141 176.300 0.027 0.000 0.969 233 D CA 0.856 54.858 54.000 0.003 0.000 0.842 233 D CB -0.208 40.586 40.800 -0.009 0.000 0.957 233 D HN 0.404 nan 8.370 nan 0.000 0.484 234 N N 0.535 119.251 118.700 0.027 0.000 2.270 234 N HA -0.082 4.649 4.740 -0.015 0.000 0.181 234 N C 1.872 177.490 175.510 0.180 0.000 1.016 234 N CA 0.140 53.246 53.050 0.094 0.000 0.870 234 N CB -0.223 38.314 38.487 0.084 0.000 0.979 234 N HN 0.180 nan 8.380 nan 0.000 0.431 235 L N 1.239 122.505 121.223 0.071 0.000 2.017 235 L HA -0.060 4.271 4.340 -0.015 0.000 0.208 235 L C 2.091 179.071 176.870 0.184 0.000 1.073 235 L CA 1.667 56.551 54.840 0.074 0.000 0.745 235 L CB -0.897 41.035 42.059 -0.212 0.000 0.894 235 L HN 0.113 nan 8.230 nan 0.000 0.432 236 A N -0.324 122.561 122.820 0.108 0.000 1.883 236 A HA -0.244 4.067 4.320 -0.015 0.000 0.217 236 A C 2.438 180.110 177.584 0.147 0.000 1.186 236 A CA 2.000 54.104 52.037 0.111 0.000 0.624 236 A CB -0.613 18.423 19.000 0.060 0.000 0.822 236 A HN 0.528 nan 8.150 nan 0.000 0.444 237 R N -2.123 118.463 120.500 0.145 0.000 2.096 237 R HA -0.102 4.229 4.340 -0.015 0.000 0.235 237 R C 1.986 178.418 176.300 0.221 0.000 1.127 237 R CA 1.566 57.756 56.100 0.149 0.000 0.968 237 R CB -0.444 29.923 30.300 0.112 0.000 0.861 237 R HN 0.606 nan 8.270 nan 0.000 0.440 238 F N 0.794 120.823 119.950 0.132 0.000 2.146 238 F HA -0.157 4.364 4.527 -0.009 0.000 0.298 238 F C 1.970 177.813 175.800 0.071 0.000 1.096 238 F CA 1.124 59.196 58.000 0.120 0.000 1.275 238 F CB -0.287 38.837 39.000 0.207 0.000 1.008 238 F HN -0.282 nan 8.300 nan 0.000 0.480 239 V N -0.078 119.882 119.914 0.076 0.000 2.343 239 V HA -0.345 3.766 4.120 -0.015 0.000 0.247 239 V C 2.336 178.366 176.094 -0.106 0.000 1.051 239 V CA 2.487 64.737 62.300 -0.085 0.000 1.036 239 V CB -0.992 30.886 31.823 0.091 0.000 0.654 239 V HN 0.511 nan 8.190 nan 0.000 0.451 240 H N -0.571 118.461 119.070 -0.063 0.000 2.395 240 H HA -0.028 4.520 4.556 -0.013 0.000 0.299 240 H C 2.076 177.380 175.328 -0.039 0.000 1.070 240 H CA 1.524 57.548 56.048 -0.038 0.000 1.356 240 H CB -0.086 29.680 29.762 0.007 0.000 1.401 240 H HN 0.312 nan 8.280 nan 0.000 0.524 241 L N -0.799 120.460 121.223 0.061 0.000 2.083 241 L HA -0.233 4.098 4.340 -0.015 0.000 0.209 241 L C 2.483 179.314 176.870 -0.065 0.000 1.083 241 L CA 1.044 55.932 54.840 0.080 0.000 0.752 241 L CB -0.338 41.771 42.059 0.082 0.000 0.899 241 L HN 0.482 nan 8.230 nan 0.000 0.433 242 C N -0.590 118.518 119.300 -0.320 0.000 2.440 242 C HA -0.097 4.353 4.460 -0.015 0.000 0.278 242 C C 2.880 177.677 174.990 -0.321 0.000 1.295 242 C CA 0.428 59.164 59.018 -0.470 0.000 1.738 242 C CB -0.891 26.383 27.740 -0.777 0.000 1.987 242 C HN 0.444 nan 8.230 nan 0.000 0.492 243 R N 0.827 121.147 120.500 -0.299 0.000 2.073 243 R HA -0.133 4.198 4.340 -0.015 0.000 0.234 243 R C 2.120 178.284 176.300 -0.227 0.000 1.134 243 R CA 1.372 57.315 56.100 -0.261 0.000 0.952 243 R CB -0.406 29.726 30.300 -0.280 0.000 0.850 243 R HN 0.633 nan 8.270 nan 0.000 0.433 244 E N 0.031 120.093 120.200 -0.231 0.000 2.085 244 E HA -0.216 4.125 4.350 -0.015 0.000 0.194 244 E C 1.730 178.272 176.600 -0.097 0.000 0.994 244 E CA 1.200 57.549 56.400 -0.085 0.000 0.801 244 E CB -0.154 29.605 29.700 0.099 0.000 0.743 244 E HN 0.190 nan 8.360 nan 0.000 0.453 245 F N 1.022 120.692 119.950 -0.466 0.000 2.102 245 F HA -0.230 4.300 4.527 0.006 0.000 0.298 245 F C 2.143 177.720 175.800 -0.371 0.000 1.105 245 F CA 1.332 58.893 58.000 -0.732 0.000 1.239 245 F CB -0.021 38.493 39.000 -0.810 0.000 0.991 245 F HN -0.021 nan 8.300 nan 0.000 0.474 246 M N -0.126 119.320 119.600 -0.256 0.000 2.374 246 M HA -0.140 4.330 4.480 -0.015 0.000 0.264 246 M C 2.026 178.185 176.300 -0.235 0.000 1.067 246 M CA 1.227 56.373 55.300 -0.258 0.000 1.103 246 M CB -1.275 31.217 32.600 -0.179 0.000 1.402 246 M HN 0.320 nan 8.290 nan 0.000 0.444 247 E N -0.047 120.035 120.200 -0.195 0.000 2.076 247 E HA 0.091 4.431 4.350 -0.015 0.000 0.190 247 E C 0.046 176.571 176.600 -0.125 0.000 0.979 247 E CA 0.652 56.971 56.400 -0.134 0.000 0.807 247 E CB 0.374 30.016 29.700 -0.096 0.000 0.761 247 E HN 0.336 nan 8.360 nan 0.000 0.454 248 A N 2.051 124.791 122.820 -0.134 0.000 3.007 248 A HA 0.340 4.651 4.320 -0.015 0.000 0.314 248 A C -2.702 174.812 177.584 -0.117 0.000 1.153 248 A CA -1.207 50.779 52.037 -0.085 0.000 0.780 248 A CB 0.451 19.456 19.000 0.008 0.000 1.258 248 A HN -0.077 nan 8.150 nan 0.000 0.460 249 P HA 0.417 nan 4.420 nan 0.000 0.269 249 P C -0.029 177.228 177.300 -0.072 0.000 1.215 249 P CA 0.188 62.932 63.100 -0.594 0.000 0.780 249 P CB 1.240 32.486 31.700 -0.757 0.000 0.898 250 S N 1.074 116.902 115.700 0.214 0.000 2.556 250 S HA 0.161 4.622 4.470 -0.015 0.000 0.280 250 S C 0.302 175.259 174.600 0.596 0.000 1.141 250 S CA -0.601 57.828 58.200 0.382 0.000 0.883 250 S CB 0.439 63.850 63.200 0.353 0.000 1.103 250 S HN 0.215 nan 8.310 nan 0.000 0.453 251 L N 5.062 126.520 121.223 0.393 0.000 2.129 251 L HA 0.154 4.485 4.340 -0.015 0.000 0.212 251 L C 2.239 179.368 176.870 0.432 0.000 1.087 251 L CA 2.937 58.019 54.840 0.403 0.000 0.757 251 L CB -1.069 41.105 42.059 0.193 0.000 0.896 251 L HN 0.952 nan 8.230 nan 0.000 0.434 252 G N -1.759 107.202 108.800 0.268 0.000 2.498 252 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.219 252 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.219 252 G C 1.348 176.258 174.900 0.017 0.000 1.119 252 G CA 0.597 45.754 45.100 0.094 0.000 0.766 252 G HN 0.455 nan 8.290 nan 0.000 0.552 253 F N -0.555 119.487 119.950 0.153 0.000 2.502 253 F HA 0.201 4.709 4.527 -0.031 0.000 0.298 253 F C 1.524 177.108 175.800 -0.360 0.000 1.111 253 F CA 0.481 58.429 58.000 -0.086 0.000 1.445 253 F CB 0.039 39.100 39.000 0.103 0.000 1.081 253 F HN 0.103 nan 8.300 nan 0.000 0.558 254 F N -0.352 119.722 119.950 0.207 0.000 2.695 254 F HA 0.207 4.722 4.527 -0.020 0.000 0.303 254 F C 0.606 176.422 175.800 0.026 0.000 1.091 254 F CA -0.141 57.913 58.000 0.090 0.000 1.300 254 F CB -0.157 38.893 39.000 0.084 0.000 1.071 254 F HN -0.375 nan 8.300 nan 0.000 0.578 255 K N 1.145 121.634 120.400 0.150 0.000 2.182 255 K HA 0.381 4.692 4.320 -0.015 0.000 0.262 255 K C -2.568 174.033 176.600 0.002 0.000 0.957 255 K CA -1.940 54.390 56.287 0.072 0.000 0.842 255 K CB 1.164 33.706 32.500 0.070 0.000 1.099 255 K HN -0.240 nan 8.250 nan 0.000 0.438 256 P HA -0.002 nan 4.420 nan 0.000 0.269 256 P C -0.931 176.358 177.300 -0.019 0.000 1.209 256 P CA -0.137 62.950 63.100 -0.023 0.000 0.776 256 P CB 0.482 32.175 31.700 -0.011 0.000 0.876 257 K N 1.958 122.338 120.400 -0.032 0.000 2.383 257 K HA 0.018 4.329 4.320 -0.015 0.000 0.286 257 K C 0.586 177.207 176.600 0.035 0.000 1.051 257 K CA -0.208 56.072 56.287 -0.011 0.000 0.974 257 K CB -0.008 32.471 32.500 -0.035 0.000 0.968 257 K HN 0.567 nan 8.250 nan 0.000 0.475 258 H N 6.361 125.407 119.070 -0.041 0.000 3.237 258 H HA -0.018 4.530 4.556 -0.014 0.000 0.270 258 H C -2.008 173.299 175.328 -0.036 0.000 0.900 258 H CA -1.092 54.937 56.048 -0.031 0.000 1.415 258 H CB 0.140 29.885 29.762 -0.028 0.000 1.484 258 H HN 0.486 nan 8.280 nan 0.000 0.540 259 P HA -0.074 nan 4.420 nan 0.000 0.275 259 P C 1.092 178.435 177.300 0.071 0.000 1.270 259 P CA -0.587 62.512 63.100 -0.003 0.000 0.791 259 P CB 1.287 32.945 31.700 -0.070 0.000 1.089 260 L N 0.096 121.331 121.223 0.020 0.000 2.034 260 L HA -0.056 4.275 4.340 -0.015 0.000 0.203 260 L C 0.829 177.709 176.870 0.017 0.000 1.074 260 L CA 1.491 56.343 54.840 0.020 0.000 0.748 260 L CB -1.569 40.478 42.059 -0.020 0.000 0.905 260 L HN 0.714 nan 8.230 nan 0.000 0.439 261 E N 0.143 120.333 120.200 -0.016 0.000 2.202 261 E HA -0.284 4.057 4.350 -0.015 0.000 0.169 261 E C -0.188 176.398 176.600 -0.022 0.000 1.536 261 E CA 0.148 56.534 56.400 -0.024 0.000 0.664 261 E CB -2.215 27.474 29.700 -0.020 0.000 1.064 261 E HN 0.430 nan 8.360 nan 0.000 0.327 262 I N 1.378 121.919 120.570 -0.048 0.000 2.677 262 I HA 0.146 4.307 4.170 -0.015 0.000 0.305 262 I C 0.939 177.011 176.117 -0.076 0.000 0.988 262 I CA -0.619 60.645 61.300 -0.060 0.000 1.260 262 I CB 0.939 38.889 38.000 -0.083 0.000 1.410 262 I HN 0.290 nan 8.210 nan 0.000 0.523 263 E N 4.724 124.883 120.200 -0.068 0.000 2.250 263 E HA 0.274 4.615 4.350 -0.015 0.000 0.269 263 E C -2.051 174.488 176.600 -0.102 0.000 1.018 263 E CA -1.520 54.843 56.400 -0.062 0.000 0.873 263 E CB 0.131 29.815 29.700 -0.027 0.000 1.134 263 E HN 0.276 nan 8.360 nan 0.000 0.403 264 P HA -0.252 nan 4.420 nan 0.000 0.217 264 P C 1.047 178.311 177.300 -0.059 0.000 1.148 264 P CA 1.321 64.358 63.100 -0.105 0.000 0.834 264 P CB 0.281 32.051 31.700 0.117 0.000 0.783 265 E N -0.160 120.034 120.200 -0.011 0.000 2.072 265 E HA -0.155 4.186 4.350 -0.015 0.000 0.191 265 E C 2.154 178.744 176.600 -0.017 0.000 0.985 265 E CA 1.275 57.683 56.400 0.014 0.000 0.801 265 E CB -0.608 29.102 29.700 0.017 0.000 0.750 265 E HN -0.001 nan 8.360 nan 0.000 0.452 266 R N -0.493 119.976 120.500 -0.051 0.000 2.096 266 R HA -0.095 4.236 4.340 -0.015 0.000 0.235 266 R C 2.281 178.527 176.300 -0.090 0.000 1.127 266 R CA 1.237 57.302 56.100 -0.058 0.000 0.968 266 R CB -0.371 29.891 30.300 -0.062 0.000 0.861 266 R HN 0.268 nan 8.270 nan 0.000 0.440 267 L N 1.129 122.243 121.223 -0.182 0.000 2.083 267 L HA -0.155 4.176 4.340 -0.015 0.000 0.209 267 L C 2.394 179.178 176.870 -0.144 0.000 1.083 267 L CA 1.665 56.339 54.840 -0.276 0.000 0.752 267 L CB -0.476 41.196 42.059 -0.645 0.000 0.899 267 L HN 0.049 nan 8.230 nan 0.000 0.433 268 R N -0.193 120.287 120.500 -0.033 0.000 2.073 268 R HA -0.179 4.152 4.340 -0.015 0.000 0.234 268 R C 2.341 178.695 176.300 0.090 0.000 1.134 268 R CA 1.654 57.854 56.100 0.167 0.000 0.952 268 R CB -0.192 30.237 30.300 0.215 0.000 0.850 268 R HN 0.393 nan 8.270 nan 0.000 0.433 269 K N 0.080 120.504 120.400 0.041 0.000 2.032 269 K HA -0.135 4.175 4.320 -0.015 0.000 0.209 269 K C 2.230 178.845 176.600 0.024 0.000 1.048 269 K CA 1.587 57.892 56.287 0.029 0.000 0.927 269 K CB -0.184 32.323 32.500 0.011 0.000 0.712 269 K HN 0.142 nan 8.250 nan 0.000 0.441 270 I N 0.362 120.935 120.570 0.005 0.000 2.179 270 I HA -0.281 3.880 4.170 -0.015 0.000 0.242 270 I C 2.146 178.279 176.117 0.026 0.000 1.088 270 I CA 0.976 62.278 61.300 0.003 0.000 1.357 270 I CB -0.126 37.858 38.000 -0.025 0.000 1.051 270 I HN -0.054 nan 8.210 nan 0.000 0.409 271 V N 1.041 120.984 119.914 0.048 0.000 2.407 271 V HA -0.305 3.805 4.120 -0.015 0.000 0.248 271 V C 2.482 178.623 176.094 0.078 0.000 1.055 271 V CA 2.269 64.618 62.300 0.083 0.000 1.049 271 V CB -0.799 31.115 31.823 0.151 0.000 0.662 271 V HN 0.597 nan 8.190 nan 0.000 0.455 272 E N 0.969 121.213 120.200 0.073 0.000 2.072 272 E HA -0.303 4.038 4.350 -0.015 0.000 0.191 272 E C 2.204 178.833 176.600 0.047 0.000 0.985 272 E CA 1.680 58.117 56.400 0.062 0.000 0.801 272 E CB -0.335 29.399 29.700 0.058 0.000 0.750 272 E HN 0.796 nan 8.360 nan 0.000 0.452 273 E N 0.780 121.003 120.200 0.039 0.000 2.077 273 E HA -0.232 4.109 4.350 -0.015 0.000 0.193 273 E C 2.270 178.890 176.600 0.033 0.000 0.989 273 E CA 0.905 57.323 56.400 0.030 0.000 0.800 273 E CB -0.122 29.591 29.700 0.021 0.000 0.746 273 E HN 0.228 nan 8.360 nan 0.000 0.452 274 R N -0.293 120.229 120.500 0.037 0.000 2.092 274 R HA 0.009 4.340 4.340 -0.015 0.000 0.231 274 R C 1.509 177.838 176.300 0.048 0.000 1.119 274 R CA 0.818 56.942 56.100 0.040 0.000 0.970 274 R CB -0.219 30.106 30.300 0.042 0.000 0.864 274 R HN 0.433 nan 8.270 nan 0.000 0.440 275 G N 1.351 110.184 108.800 0.055 0.000 2.160 275 G HA2 -0.286 3.665 3.960 -0.015 0.000 0.244 275 G HA3 -0.286 3.665 3.960 -0.015 0.000 0.244 275 G C 0.175 175.117 174.900 0.071 0.000 1.022 275 G CA 0.507 45.643 45.100 0.059 0.000 0.741 275 G HN 0.470 nan 8.290 nan 0.000 0.508 276 T N -2.204 112.399 114.554 0.082 0.000 2.912 276 T HA 0.804 5.145 4.350 -0.015 0.000 0.280 276 T C 0.458 175.232 174.700 0.123 0.000 0.989 276 T CA 0.101 62.261 62.100 0.100 0.000 0.995 276 T CB 2.218 71.144 68.868 0.097 0.000 1.077 276 T HN 1.668 nan 8.240 nan 0.000 0.531 277 A N 1.169 124.082 122.820 0.154 0.000 2.309 277 A HA 0.606 4.917 4.320 -0.015 0.000 0.290 277 A C -0.292 177.456 177.584 0.273 0.000 1.206 277 A CA -0.687 51.478 52.037 0.214 0.000 0.850 277 A CB -0.081 19.058 19.000 0.233 0.000 1.118 277 A HN 0.754 nan 8.150 nan 0.000 0.523 278 V N 4.442 124.515 119.914 0.265 0.000 2.378 278 V HA 0.673 4.784 4.120 -0.015 0.000 0.288 278 V C -0.570 175.703 176.094 0.298 0.000 1.016 278 V CA -0.181 62.240 62.300 0.201 0.000 0.840 278 V CB 0.242 32.169 31.823 0.173 0.000 0.994 278 V HN 0.860 nan 8.190 nan 0.000 0.431 279 F N 2.745 122.789 119.950 0.157 0.000 2.685 279 F HA 1.005 5.523 4.527 -0.015 0.000 0.315 279 F C -0.446 175.495 175.800 0.235 0.000 1.126 279 F CA -1.261 56.833 58.000 0.157 0.000 0.950 279 F CB 1.634 40.702 39.000 0.113 0.000 1.360 279 F HN 0.554 nan 8.300 nan 0.000 0.469 280 A N 0.891 123.944 122.820 0.388 0.000 2.435 280 A HA 0.753 5.064 4.320 -0.015 0.000 0.304 280 A C -1.671 176.197 177.584 0.474 0.000 1.064 280 A CA -0.942 51.307 52.037 0.353 0.000 0.727 280 A CB 1.640 20.805 19.000 0.276 0.000 1.284 280 A HN 0.848 nan 8.150 nan 0.000 0.415 281 V N 2.512 122.724 119.914 0.496 0.000 2.385 281 V HA 0.317 4.428 4.120 -0.015 0.000 0.269 281 V C 0.397 176.709 176.094 0.363 0.000 1.043 281 V CA -0.278 62.298 62.300 0.461 0.000 0.906 281 V CB 0.852 32.962 31.823 0.477 0.000 0.995 281 V HN 0.849 nan 8.190 nan 0.000 0.467 282 K N 5.536 126.080 120.400 0.239 0.000 2.138 282 K HA 0.750 5.061 4.320 -0.015 0.000 0.263 282 K C -1.116 175.496 176.600 0.020 0.000 0.965 282 K CA -0.425 55.824 56.287 -0.064 0.000 0.868 282 K CB 1.369 33.823 32.500 -0.076 0.000 1.083 282 K HN 0.613 nan 8.250 nan 0.000 0.443 283 F N -0.847 119.067 119.950 -0.061 0.000 2.773 283 F HA 0.448 4.966 4.527 -0.015 0.000 0.314 283 F C -1.174 174.803 175.800 0.296 0.000 1.160 283 F CA -1.411 56.632 58.000 0.071 0.000 0.920 283 F CB 0.710 39.707 39.000 -0.005 0.000 1.323 283 F HN 0.268 nan 8.300 nan 0.000 0.457 284 R N 1.557 122.399 120.500 0.570 0.000 2.438 284 R HA 0.249 4.579 4.340 -0.015 0.000 0.287 284 R C -0.383 176.024 176.300 0.178 0.000 1.077 284 R CA -0.803 55.451 56.100 0.256 0.000 1.034 284 R CB 1.117 31.532 30.300 0.192 0.000 0.993 284 R HN 0.671 nan 8.270 nan 0.000 0.459 285 K N 5.156 125.531 120.400 -0.040 0.000 2.412 285 K HA 0.100 4.410 4.320 -0.015 0.000 0.284 285 K C -1.905 174.707 176.600 0.020 0.000 1.046 285 K CA -1.267 55.003 56.287 -0.027 0.000 0.999 285 K CB 0.537 32.975 32.500 -0.103 0.000 0.941 285 K HN 0.305 nan 8.250 nan 0.000 0.474 286 P HA 0.016 nan 4.420 nan 0.000 0.272 286 P C -0.852 176.449 177.300 0.003 0.000 1.223 286 P CA -0.188 62.932 63.100 0.034 0.000 0.784 286 P CB 0.602 32.328 31.700 0.044 0.000 0.923 287 D N 1.977 122.375 120.400 -0.004 0.000 2.563 287 D HA 0.282 4.913 4.640 -0.015 0.000 0.222 287 D C -0.050 176.250 176.300 -0.000 0.000 1.145 287 D CA -0.197 53.797 54.000 -0.009 0.000 1.001 287 D CB -0.934 39.856 40.800 -0.017 0.000 1.049 287 D HN 0.292 nan 8.370 nan 0.000 0.515 288 I N -1.259 119.314 120.570 0.005 0.000 3.074 288 I HA 0.548 4.709 4.170 -0.015 0.000 0.310 288 I C 0.354 176.486 176.117 0.026 0.000 1.153 288 I CA -1.431 59.878 61.300 0.015 0.000 0.993 288 I CB 1.620 39.628 38.000 0.013 0.000 1.237 288 I HN -0.132 nan 8.210 nan 0.000 0.443 289 V N -0.461 119.477 119.914 0.040 0.000 3.185 289 V HA 0.201 4.312 4.120 -0.015 0.000 0.305 289 V C 0.749 176.902 176.094 0.099 0.000 1.090 289 V CA 0.243 62.578 62.300 0.059 0.000 1.107 289 V CB 0.654 32.509 31.823 0.055 0.000 1.061 289 V HN 0.867 nan 8.190 nan 0.000 0.480 290 D N 1.041 121.532 120.400 0.153 0.000 2.116 290 D HA -0.159 4.472 4.640 -0.015 0.000 0.193 290 D C 1.622 178.098 176.300 0.292 0.000 0.998 290 D CA 2.130 56.304 54.000 0.291 0.000 0.836 290 D CB -0.198 40.766 40.800 0.275 0.000 0.951 290 D HN 0.829 nan 8.370 nan 0.000 0.449 291 D N -0.608 119.899 120.400 0.179 0.000 2.310 291 D HA -0.094 4.536 4.640 -0.015 0.000 0.212 291 D C 1.666 177.997 176.300 0.053 0.000 0.965 291 D CA 0.491 54.578 54.000 0.145 0.000 0.879 291 D CB -0.057 40.813 40.800 0.117 0.000 0.921 291 D HN 0.125 nan 8.370 nan 0.000 0.510 292 N N -0.033 118.698 118.700 0.051 0.000 2.368 292 N HA -0.051 4.680 4.740 -0.015 0.000 0.178 292 N C 1.618 177.114 175.510 -0.024 0.000 1.021 292 N CA 0.126 53.174 53.050 -0.004 0.000 0.875 292 N CB -0.147 38.347 38.487 0.011 0.000 1.020 292 N HN 0.066 nan 8.380 nan 0.000 0.433 293 L N 0.352 121.576 121.223 0.002 0.000 1.976 293 L HA -0.070 4.261 4.340 -0.015 0.000 0.209 293 L C 1.740 178.507 176.870 -0.171 0.000 1.071 293 L CA 1.781 56.565 54.840 -0.093 0.000 0.746 293 L CB -1.205 40.767 42.059 -0.145 0.000 0.890 293 L HN 0.169 nan 8.230 nan 0.000 0.432 294 Y N -0.075 120.216 120.300 -0.016 0.000 2.165 294 Y HA -0.145 4.396 4.550 -0.015 0.000 0.286 294 Y C -0.282 175.553 175.900 -0.109 0.000 1.155 294 Y CA 1.941 60.031 58.100 -0.017 0.000 1.164 294 Y CB -2.044 36.542 38.460 0.210 0.000 0.978 294 Y HN 0.317 nan 8.280 nan 0.000 0.513 295 P HA -0.178 nan 4.420 nan 0.000 0.216 295 P C 1.081 178.283 177.300 -0.164 0.000 1.150 295 P CA 1.810 64.729 63.100 -0.301 0.000 0.837 295 P CB -0.035 31.320 31.700 -0.576 0.000 0.786 296 Q N -0.739 118.972 119.800 -0.147 0.000 2.079 296 Q HA -0.090 4.241 4.340 -0.015 0.000 0.200 296 Q C 2.205 178.125 176.000 -0.134 0.000 0.974 296 Q CA 1.137 56.876 55.803 -0.107 0.000 0.840 296 Q CB -0.714 27.979 28.738 -0.076 0.000 0.898 296 Q HN 0.278 nan 8.270 nan 0.000 0.430 297 L N 0.671 121.739 121.223 -0.258 0.000 2.131 297 L HA -0.204 4.127 4.340 -0.015 0.000 0.210 297 L C 2.497 179.074 176.870 -0.489 0.000 1.092 297 L CA 1.114 55.718 54.840 -0.394 0.000 0.759 297 L CB -0.360 41.261 42.059 -0.730 0.000 0.903 297 L HN 0.331 nan 8.230 nan 0.000 0.435 298 E N 0.583 120.508 120.200 -0.459 0.000 2.072 298 E HA -0.260 4.081 4.350 -0.015 0.000 0.191 298 E C 2.352 178.966 176.600 0.025 0.000 0.985 298 E CA 0.972 57.282 56.400 -0.151 0.000 0.801 298 E CB 0.098 29.842 29.700 0.075 0.000 0.750 298 E HN 0.364 nan 8.360 nan 0.000 0.452 299 R N 0.327 120.828 120.500 0.001 0.000 2.075 299 R HA -0.074 4.257 4.340 -0.015 0.000 0.232 299 R C 2.247 178.603 176.300 0.093 0.000 1.126 299 R CA 1.309 57.439 56.100 0.051 0.000 0.963 299 R CB -0.353 29.961 30.300 0.023 0.000 0.858 299 R HN 0.144 nan 8.270 nan 0.000 0.435 300 A N 0.793 123.658 122.820 0.075 0.000 1.883 300 A HA -0.216 4.094 4.320 -0.015 0.000 0.217 300 A C 2.280 180.012 177.584 0.247 0.000 1.186 300 A CA 2.101 54.217 52.037 0.132 0.000 0.624 300 A CB -0.937 18.120 19.000 0.095 0.000 0.822 300 A HN 0.609 nan 8.150 nan 0.000 0.444 301 S N -0.594 115.267 115.700 0.269 0.000 2.383 301 S HA -0.204 4.257 4.470 -0.015 0.000 0.227 301 S C 2.162 177.022 174.600 0.433 0.000 1.026 301 S CA 1.388 59.843 58.200 0.425 0.000 0.981 301 S CB -0.455 62.953 63.200 0.348 0.000 0.818 301 S HN 0.585 nan 8.310 nan 0.000 0.472 302 R N 0.967 121.633 120.500 0.278 0.000 2.083 302 R HA -0.056 4.275 4.340 -0.015 0.000 0.237 302 R C 2.319 178.777 176.300 0.262 0.000 1.137 302 R CA 1.480 57.723 56.100 0.239 0.000 0.951 302 R CB -0.181 30.206 30.300 0.145 0.000 0.851 302 R HN 0.325 nan 8.270 nan 0.000 0.434 303 K N 0.449 120.978 120.400 0.216 0.000 2.032 303 K HA -0.153 4.158 4.320 -0.015 0.000 0.209 303 K C 2.127 178.768 176.600 0.070 0.000 1.048 303 K CA 1.446 57.840 56.287 0.178 0.000 0.927 303 K CB -0.279 32.361 32.500 0.233 0.000 0.712 303 K HN 0.334 nan 8.250 nan 0.000 0.441 304 I N -0.009 120.629 120.570 0.113 0.000 2.315 304 I HA -0.244 3.917 4.170 -0.015 0.000 0.248 304 I C 2.326 178.422 176.117 -0.034 0.000 1.117 304 I CA 0.816 62.047 61.300 -0.115 0.000 1.404 304 I CB -0.288 37.656 38.000 -0.094 0.000 1.071 304 I HN -0.016 nan 8.210 nan 0.000 0.419 305 F N 2.074 122.082 119.950 0.097 0.000 2.091 305 F HA -0.274 4.243 4.527 -0.015 0.000 0.299 305 F C 2.431 178.265 175.800 0.057 0.000 1.103 305 F CA 1.949 60.039 58.000 0.149 0.000 1.228 305 F CB -0.079 39.070 39.000 0.249 0.000 0.984 305 F HN 0.050 nan 8.300 nan 0.000 0.477 306 E N -0.665 119.705 120.200 0.284 0.000 2.107 306 E HA -0.205 4.136 4.350 -0.015 0.000 0.191 306 E C 2.032 178.625 176.600 -0.011 0.000 0.982 306 E CA 1.204 57.695 56.400 0.152 0.000 0.809 306 E CB -0.491 29.300 29.700 0.153 0.000 0.756 306 E HN 0.529 nan 8.360 nan 0.000 0.459 307 F N 1.703 121.494 119.950 -0.264 0.000 2.091 307 F HA -0.229 4.289 4.527 -0.016 0.000 0.299 307 F C 1.843 177.514 175.800 -0.215 0.000 1.103 307 F CA 1.446 59.218 58.000 -0.380 0.000 1.228 307 F CB -0.153 38.288 39.000 -0.933 0.000 0.984 307 F HN -0.087 nan 8.300 nan 0.000 0.477 308 L N 0.007 121.026 121.223 -0.339 0.000 2.093 308 L HA -0.167 4.164 4.340 -0.015 0.000 0.208 308 L C 2.458 179.173 176.870 -0.259 0.000 1.085 308 L CA 1.640 56.308 54.840 -0.286 0.000 0.755 308 L CB -0.749 41.188 42.059 -0.204 0.000 0.904 308 L HN 0.212 nan 8.230 nan 0.000 0.435 309 E N 0.822 120.853 120.200 -0.282 0.000 2.051 309 E HA -0.278 4.063 4.350 -0.015 0.000 0.192 309 E C 2.265 178.759 176.600 -0.176 0.000 0.991 309 E CA 1.422 57.702 56.400 -0.199 0.000 0.799 309 E CB -0.086 29.552 29.700 -0.104 0.000 0.748 309 E HN 0.199 nan 8.360 nan 0.000 0.449 310 R N -0.083 120.302 120.500 -0.192 0.000 2.148 310 R HA -0.066 4.265 4.340 -0.015 0.000 0.227 310 R C 1.102 177.259 176.300 -0.239 0.000 1.103 310 R CA 1.382 57.383 56.100 -0.166 0.000 0.983 310 R CB 0.102 30.324 30.300 -0.129 0.000 0.874 310 R HN 0.116 nan 8.270 nan 0.000 0.451 311 E N 0.176 120.153 120.200 -0.373 0.000 2.463 311 E HA 0.036 4.377 4.350 -0.015 0.000 0.193 311 E C -0.461 175.796 176.600 -0.572 0.000 1.041 311 E CA 0.037 56.182 56.400 -0.425 0.000 0.879 311 E CB 0.301 29.713 29.700 -0.480 0.000 0.997 311 E HN 0.400 nan 8.360 nan 0.000 0.478 312 N N -0.657 117.797 118.700 -0.409 0.000 2.818 312 N HA -0.184 4.547 4.740 -0.015 0.000 0.250 312 N C 0.062 175.310 175.510 -0.437 0.000 1.108 312 N CA 0.236 53.070 53.050 -0.360 0.000 0.745 312 N CB -1.492 36.809 38.487 -0.309 0.000 1.104 312 N HN 0.078 nan 8.380 nan 0.000 0.557 313 F N 0.621 120.494 119.950 -0.128 0.000 2.797 313 F HA 0.286 4.804 4.527 -0.016 0.000 0.302 313 F C 1.103 176.855 175.800 -0.080 0.000 1.130 313 F CA 0.288 58.235 58.000 -0.088 0.000 1.387 313 F CB -0.013 38.928 39.000 -0.100 0.000 1.107 313 F HN 0.090 nan 8.300 nan 0.000 0.577 314 M N 1.031 120.633 119.600 0.004 0.000 2.852 314 M HA -0.152 4.319 4.480 -0.015 0.000 0.176 314 M C -2.535 173.747 176.300 -0.031 0.000 1.160 314 M CA -0.181 55.104 55.300 -0.025 0.000 0.702 314 M CB -1.885 30.721 32.600 0.010 0.000 1.193 314 M HN -0.114 nan 8.290 nan 0.000 0.775 315 P HA 0.101 nan 4.420 nan 0.000 0.265 315 P C 0.406 177.700 177.300 -0.010 0.000 1.193 315 P CA 0.149 63.116 63.100 -0.222 0.000 0.765 315 P CB 0.969 32.177 31.700 -0.820 0.000 0.823 316 L N 2.349 123.653 121.223 0.135 0.000 2.189 316 L HA 0.176 4.507 4.340 -0.015 0.000 0.199 316 L C 1.609 178.669 176.870 0.317 0.000 1.074 316 L CA 1.131 56.085 54.840 0.190 0.000 0.783 316 L CB -0.063 42.069 42.059 0.122 0.000 0.955 316 L HN 0.430 nan 8.230 nan 0.000 0.460 317 R N -1.704 119.001 120.500 0.340 0.000 2.733 317 R HA 0.433 4.764 4.340 -0.015 0.000 0.272 317 R C -1.422 175.043 176.300 0.276 0.000 1.029 317 R CA -0.324 55.948 56.100 0.287 0.000 0.888 317 R CB 2.315 32.671 30.300 0.093 0.000 1.251 317 R HN 0.115 nan 8.270 nan 0.000 0.464 318 S N -0.154 115.612 115.700 0.110 0.000 2.618 318 S HA 0.952 5.413 4.470 -0.015 0.000 0.277 318 S C -1.302 173.194 174.600 -0.174 0.000 1.138 318 S CA -0.591 57.564 58.200 -0.076 0.000 0.844 318 S CB 2.515 65.743 63.200 0.047 0.000 1.127 318 S HN 0.802 nan 8.310 nan 0.000 0.474 319 A N 0.546 123.196 122.820 -0.284 0.000 2.588 319 A HA 0.957 5.268 4.320 -0.015 0.000 0.290 319 A C -1.614 175.847 177.584 -0.206 0.000 1.136 319 A CA -0.909 50.944 52.037 -0.308 0.000 0.681 319 A CB 0.905 19.738 19.000 -0.279 0.000 1.282 319 A HN 1.867 nan 8.150 nan 0.000 0.421 320 F N -1.631 118.300 119.950 -0.031 0.000 2.668 320 F HA 0.911 5.430 4.527 -0.014 0.000 0.309 320 F C -0.913 174.939 175.800 0.087 0.000 1.117 320 F CA -1.125 56.891 58.000 0.026 0.000 0.951 320 F CB 1.669 40.705 39.000 0.059 0.000 1.323 320 F HN 0.652 nan 8.300 nan 0.000 0.451 321 K N 1.489 122.113 120.400 0.372 0.000 2.550 321 K HA 0.833 5.144 4.320 -0.015 0.000 0.252 321 K C -2.042 174.738 176.600 0.299 0.000 0.943 321 K CA -0.433 56.035 56.287 0.301 0.000 0.806 321 K CB 2.122 34.736 32.500 0.191 0.000 1.289 321 K HN 1.216 nan 8.250 nan 0.000 0.435 322 A N 2.629 125.599 122.820 0.250 0.000 2.303 322 A HA 0.639 4.950 4.320 -0.015 0.000 0.320 322 A C -0.220 177.477 177.584 0.189 0.000 1.192 322 A CA -0.224 51.895 52.037 0.137 0.000 0.821 322 A CB 0.739 19.737 19.000 -0.002 0.000 1.188 322 A HN 0.919 nan 8.150 nan 0.000 0.492 323 S N 1.462 117.275 115.700 0.189 0.000 2.677 323 S HA 0.398 4.859 4.470 -0.015 0.000 0.290 323 S C 0.584 175.238 174.600 0.090 0.000 1.124 323 S CA -0.241 58.069 58.200 0.183 0.000 1.017 323 S CB 0.423 63.806 63.200 0.305 0.000 1.215 323 S HN 0.604 nan 8.310 nan 0.000 0.524 324 E N 0.522 120.762 120.200 0.066 0.000 2.047 324 E HA -0.105 4.236 4.350 -0.015 0.000 0.191 324 E C 1.750 178.301 176.600 -0.081 0.000 0.987 324 E CA 1.427 57.829 56.400 0.003 0.000 0.799 324 E CB -0.184 29.518 29.700 0.003 0.000 0.752 324 E HN 0.830 nan 8.360 nan 0.000 0.449 325 E N -1.224 118.883 120.200 -0.155 0.000 2.244 325 E HA 0.070 4.411 4.350 -0.015 0.000 0.196 325 E C -0.136 176.055 176.600 -0.682 0.000 0.939 325 E CA -0.011 56.103 56.400 -0.478 0.000 0.884 325 E CB 0.488 29.776 29.700 -0.687 0.000 0.850 325 E HN -0.060 nan 8.360 nan 0.000 0.481 326 F N -0.169 119.723 119.950 -0.096 0.000 2.579 326 F HA 0.449 4.966 4.527 -0.016 0.000 0.324 326 F C -0.259 175.258 175.800 -0.473 0.000 1.058 326 F CA -1.243 56.562 58.000 -0.324 0.000 0.944 326 F CB 1.444 40.180 39.000 -0.441 0.000 1.245 326 F HN -0.091 nan 8.300 nan 0.000 0.477 327 C N 0.840 119.761 119.300 -0.632 0.000 2.470 327 C HA 0.687 5.138 4.460 -0.015 0.000 0.341 327 C C -1.145 173.245 174.990 -0.999 0.000 1.190 327 C CA -1.105 57.486 59.018 -0.711 0.000 1.904 327 C CB 0.894 28.111 27.740 -0.871 0.000 2.354 327 C HN 0.652 nan 8.230 nan 0.000 0.509 328 Y N 1.038 121.218 120.300 -0.201 0.000 2.421 328 Y HA 0.633 5.174 4.550 -0.015 0.000 0.339 328 Y C -0.262 175.680 175.900 0.071 0.000 0.996 328 Y CA -0.731 57.341 58.100 -0.046 0.000 1.046 328 Y CB 0.878 39.338 38.460 -0.000 0.000 1.226 328 Y HN 0.359 nan 8.280 nan 0.000 0.445 329 L N 5.168 126.568 121.223 0.294 0.000 2.305 329 L HA 0.602 4.933 4.340 -0.015 0.000 0.284 329 L C -0.903 175.930 176.870 -0.062 0.000 1.013 329 L CA -0.580 54.374 54.840 0.190 0.000 0.819 329 L CB 1.156 43.467 42.059 0.420 0.000 1.227 329 L HN 0.483 nan 8.230 nan 0.000 0.417 330 L N 3.523 124.475 121.223 -0.451 0.000 2.334 330 L HA 0.654 4.985 4.340 -0.015 0.000 0.276 330 L C -0.990 175.298 176.870 -0.970 0.000 1.014 330 L CA -0.427 54.127 54.840 -0.477 0.000 0.815 330 L CB 1.719 43.634 42.059 -0.239 0.000 1.268 330 L HN 0.372 nan 8.230 nan 0.000 0.428 331 F N 0.320 120.058 119.950 -0.354 0.000 2.613 331 F HA 0.501 5.019 4.527 -0.015 0.000 0.310 331 F C -0.238 175.327 175.800 -0.391 0.000 1.085 331 F CA -0.699 57.051 58.000 -0.416 0.000 0.945 331 F CB 2.173 40.741 39.000 -0.721 0.000 1.298 331 F HN 0.368 nan 8.300 nan 0.000 0.455 332 E N 1.596 121.802 120.200 0.010 0.000 2.263 332 E HA 0.657 4.998 4.350 -0.015 0.000 0.268 332 E C -1.927 174.736 176.600 0.104 0.000 0.884 332 E CA -0.419 56.011 56.400 0.050 0.000 0.766 332 E CB 1.717 31.448 29.700 0.052 0.000 1.196 332 E HN 0.756 nan 8.360 nan 0.000 0.416 333 C N 3.288 122.671 119.300 0.139 0.000 2.634 333 C HA 0.271 4.722 4.460 -0.015 0.000 0.313 333 C C 1.178 176.246 174.990 0.129 0.000 1.198 333 C CA -0.516 58.585 59.018 0.138 0.000 1.605 333 C CB 1.748 29.608 27.740 0.199 0.000 2.196 333 C HN 0.892 nan 8.230 nan 0.000 0.486 334 Q N 0.722 120.585 119.800 0.106 0.000 2.311 334 Q HA 0.100 4.431 4.340 -0.015 0.000 0.203 334 Q C 0.081 176.145 176.000 0.108 0.000 0.954 334 Q CA 0.899 56.758 55.803 0.093 0.000 0.885 334 Q CB 0.200 28.978 28.738 0.068 0.000 0.963 334 Q HN 0.558 nan 8.270 nan 0.000 0.471 335 I N 0.985 121.646 120.570 0.152 0.000 2.330 335 I HA 0.111 4.272 4.170 -0.015 0.000 0.289 335 I C 0.653 176.899 176.117 0.215 0.000 1.001 335 I CA 0.044 61.453 61.300 0.182 0.000 1.193 335 I CB 1.555 39.684 38.000 0.214 0.000 1.345 335 I HN 0.028 nan 8.210 nan 0.000 0.461 336 K N 3.385 123.876 120.400 0.152 0.000 2.211 336 K HA 0.091 4.402 4.320 -0.015 0.000 0.201 336 K C 0.427 177.101 176.600 0.124 0.000 1.052 336 K CA 0.702 57.058 56.287 0.114 0.000 0.973 336 K CB 0.650 33.202 32.500 0.086 0.000 0.766 336 K HN 0.554 nan 8.250 nan 0.000 0.466 337 E N 0.536 120.832 120.200 0.161 0.000 2.321 337 E HA 0.293 4.634 4.350 -0.015 0.000 0.281 337 E C -1.822 174.884 176.600 0.175 0.000 0.910 337 E CA -0.416 56.090 56.400 0.176 0.000 0.770 337 E CB 1.702 31.466 29.700 0.108 0.000 1.225 337 E HN -0.011 nan 8.360 nan 0.000 0.417 338 I N 2.486 123.182 120.570 0.210 0.000 2.750 338 I HA 0.374 4.534 4.170 -0.015 0.000 0.308 338 I C 0.099 176.271 176.117 0.091 0.000 1.016 338 I CA -0.495 60.864 61.300 0.098 0.000 1.098 338 I CB 1.643 39.635 38.000 -0.013 0.000 1.279 338 I HN 0.709 nan 8.210 nan 0.000 0.454 339 S N 4.807 120.540 115.700 0.054 0.000 2.566 339 S HA 0.024 4.485 4.470 -0.015 0.000 0.280 339 S C 1.013 175.664 174.600 0.085 0.000 1.343 339 S CA -0.082 58.151 58.200 0.055 0.000 1.036 339 S CB 0.965 64.184 63.200 0.032 0.000 0.866 339 S HN 0.818 nan 8.310 nan 0.000 0.526 340 R N 1.345 121.896 120.500 0.086 0.000 2.090 340 R HA 0.087 4.418 4.340 -0.015 0.000 0.228 340 R C 0.832 177.233 176.300 0.168 0.000 1.110 340 R CA 0.967 57.135 56.100 0.113 0.000 0.973 340 R CB -0.476 29.883 30.300 0.098 0.000 0.869 340 R HN 0.625 nan 8.270 nan 0.000 0.440 341 V N 1.318 121.307 119.914 0.124 0.000 2.732 341 V HA 0.394 4.505 4.120 -0.015 0.000 0.297 341 V C -0.670 175.580 176.094 0.260 0.000 1.060 341 V CA -0.283 62.099 62.300 0.137 0.000 1.038 341 V CB 0.880 32.672 31.823 -0.051 0.000 1.003 341 V HN 0.272 nan 8.190 nan 0.000 0.481 342 F N 4.595 124.639 119.950 0.157 0.000 2.662 342 F HA 0.724 5.242 4.527 -0.015 0.000 0.312 342 F C -0.640 175.329 175.800 0.283 0.000 1.113 342 F CA -1.452 56.648 58.000 0.166 0.000 0.951 342 F CB 1.428 40.476 39.000 0.081 0.000 1.344 342 F HN 0.333 nan 8.300 nan 0.000 0.462 343 R N 1.903 122.589 120.500 0.310 0.000 2.254 343 R HA 0.476 4.806 4.340 -0.015 0.000 0.318 343 R C -0.869 175.631 176.300 0.332 0.000 1.031 343 R CA -0.872 55.361 56.100 0.221 0.000 0.905 343 R CB 1.362 31.791 30.300 0.215 0.000 1.050 343 R HN 0.607 nan 8.270 nan 0.000 0.456 344 R N 3.294 123.892 120.500 0.164 0.000 2.294 344 R HA 0.232 4.563 4.340 -0.015 0.000 0.319 344 R C -0.403 176.059 176.300 0.269 0.000 0.984 344 R CA -0.369 55.896 56.100 0.275 0.000 0.861 344 R CB 0.995 31.366 30.300 0.118 0.000 1.104 344 R HN 0.618 nan 8.270 nan 0.000 0.451 345 M N 3.946 123.557 119.600 0.019 0.000 2.200 345 M HA 0.357 4.828 4.480 -0.015 0.000 0.355 345 M C -0.097 175.816 176.300 -0.645 0.000 1.283 345 M CA 0.274 55.155 55.300 -0.699 0.000 1.124 345 M CB 0.854 33.015 32.600 -0.731 0.000 1.625 345 M HN 0.863 nan 8.290 nan 0.000 0.463 346 G N 4.530 112.645 108.800 -1.142 0.000 2.795 346 G HA2 0.750 4.701 3.960 -0.015 0.000 0.267 346 G HA3 0.750 4.701 3.960 -0.015 0.000 0.267 346 G C -3.016 171.363 174.900 -0.869 0.000 1.362 346 G CA -1.049 43.105 45.100 -1.577 0.000 1.048 346 G HN 0.487 nan 8.290 nan 0.000 0.547 347 P HA 0.205 nan 4.420 nan 0.000 0.278 347 P C -0.649 176.562 177.300 -0.149 0.000 1.258 347 P CA -0.514 62.394 63.100 -0.321 0.000 0.811 347 P CB 0.741 32.303 31.700 -0.230 0.000 1.063 348 Q N 0.513 120.238 119.800 -0.124 0.000 2.395 348 Q HA 0.002 4.333 4.340 -0.015 0.000 0.271 348 Q C 1.169 177.185 176.000 0.027 0.000 1.026 348 Q CA 0.237 55.998 55.803 -0.070 0.000 0.900 348 Q CB -0.047 28.603 28.738 -0.148 0.000 1.266 348 Q HN 0.567 nan 8.270 nan 0.000 0.430 349 F N 1.074 121.059 119.950 0.058 0.000 2.202 349 F HA -0.150 4.368 4.527 -0.015 0.000 0.301 349 F C 1.322 177.201 175.800 0.131 0.000 1.082 349 F CA 1.301 59.398 58.000 0.163 0.000 1.313 349 F CB -0.147 38.870 39.000 0.029 0.000 1.024 349 F HN 0.477 nan 8.300 nan 0.000 0.495 350 E N 0.335 120.042 120.200 -0.822 0.000 2.153 350 E HA -0.184 4.157 4.350 -0.015 0.000 0.194 350 E C 0.608 177.089 176.600 -0.198 0.000 0.988 350 E CA 1.300 57.354 56.400 -0.577 0.000 0.811 350 E CB -0.444 28.912 29.700 -0.574 0.000 0.746 350 E HN 0.366 nan 8.360 nan 0.000 0.466 351 D N 0.490 120.806 120.400 -0.141 0.000 2.508 351 D HA -0.031 4.600 4.640 -0.015 0.000 0.224 351 D C 0.720 176.990 176.300 -0.051 0.000 1.171 351 D CA 0.111 54.056 54.000 -0.092 0.000 1.006 351 D CB 0.085 40.826 40.800 -0.099 0.000 1.073 351 D HN 0.131 nan 8.370 nan 0.000 0.513 352 E N 2.598 122.779 120.200 -0.032 0.000 2.070 352 E HA -0.278 4.062 4.350 -0.015 0.000 0.197 352 E C 1.793 178.373 176.600 -0.034 0.000 1.004 352 E CA 0.899 57.291 56.400 -0.012 0.000 0.805 352 E CB 0.226 29.927 29.700 0.002 0.000 0.744 352 E HN 0.347 nan 8.360 nan 0.000 0.451 353 R N 0.272 120.750 120.500 -0.037 0.000 2.083 353 R HA -0.129 4.201 4.340 -0.015 0.000 0.237 353 R C 2.105 178.376 176.300 -0.049 0.000 1.137 353 R CA 1.932 58.008 56.100 -0.039 0.000 0.951 353 R CB -0.077 30.203 30.300 -0.033 0.000 0.851 353 R HN 0.204 nan 8.270 nan 0.000 0.434 354 N N -0.297 118.370 118.700 -0.057 0.000 2.331 354 N HA -0.101 4.630 4.740 -0.015 0.000 0.180 354 N C 1.677 177.138 175.510 -0.081 0.000 1.019 354 N CA 1.095 54.108 53.050 -0.062 0.000 0.881 354 N CB 0.089 38.531 38.487 -0.075 0.000 0.972 354 N HN 0.087 nan 8.380 nan 0.000 0.435 355 V N 1.625 121.468 119.914 -0.118 0.000 2.407 355 V HA -0.204 3.907 4.120 -0.015 0.000 0.248 355 V C 2.470 178.441 176.094 -0.206 0.000 1.055 355 V CA 1.437 63.598 62.300 -0.231 0.000 1.049 355 V CB -0.378 31.284 31.823 -0.269 0.000 0.662 355 V HN 0.285 nan 8.190 nan 0.000 0.455 356 K N 0.085 120.406 120.400 -0.131 0.000 2.057 356 K HA -0.194 4.116 4.320 -0.015 0.000 0.207 356 K C 2.253 178.801 176.600 -0.087 0.000 1.049 356 K CA 1.464 57.684 56.287 -0.111 0.000 0.931 356 K CB -0.099 32.359 32.500 -0.071 0.000 0.714 356 K HN 0.358 nan 8.250 nan 0.000 0.440 357 K N -0.370 119.999 120.400 -0.052 0.000 2.057 357 K HA -0.154 4.156 4.320 -0.015 0.000 0.207 357 K C 2.025 178.615 176.600 -0.017 0.000 1.049 357 K CA 1.447 57.717 56.287 -0.029 0.000 0.931 357 K CB -0.240 32.256 32.500 -0.007 0.000 0.714 357 K HN 0.131 nan 8.250 nan 0.000 0.440 358 F N 1.730 121.573 119.950 -0.178 0.000 2.134 358 F HA -0.121 4.397 4.527 -0.015 0.000 0.299 358 F C 1.713 177.391 175.800 -0.203 0.000 1.097 358 F CA 1.236 59.123 58.000 -0.188 0.000 1.264 358 F CB -0.045 38.812 39.000 -0.238 0.000 1.001 358 F HN -0.094 nan 8.300 nan 0.000 0.479 359 L N -1.104 120.004 121.223 -0.191 0.000 2.395 359 L HA -0.102 4.229 4.340 -0.015 0.000 0.218 359 L C 2.315 179.067 176.870 -0.197 0.000 1.130 359 L CA 0.605 55.287 54.840 -0.263 0.000 0.826 359 L CB -0.704 41.168 42.059 -0.311 0.000 0.941 359 L HN 0.023 nan 8.230 nan 0.000 0.451 360 S N -0.428 115.178 115.700 -0.157 0.000 2.402 360 S HA -0.033 4.428 4.470 -0.015 0.000 0.229 360 S C 0.938 175.466 174.600 -0.121 0.000 1.021 360 S CA 0.713 58.843 58.200 -0.116 0.000 0.974 360 S CB -0.127 63.020 63.200 -0.087 0.000 0.800 360 S HN 0.363 nan 8.310 nan 0.000 0.484 361 R N 2.495 122.897 120.500 -0.164 0.000 2.442 361 R HA 0.167 4.497 4.340 -0.015 0.000 0.291 361 R C -0.189 176.029 176.300 -0.136 0.000 1.069 361 R CA -0.290 55.722 56.100 -0.148 0.000 1.022 361 R CB 0.085 30.271 30.300 -0.190 0.000 0.976 361 R HN 0.139 nan 8.270 nan 0.000 0.443 362 N N 2.298 120.941 118.700 -0.095 0.000 2.475 362 N HA 0.032 4.763 4.740 -0.015 0.000 0.267 362 N C -0.838 174.622 175.510 -0.084 0.000 1.169 362 N CA 0.232 53.233 53.050 -0.081 0.000 0.947 362 N CB 0.662 39.112 38.487 -0.062 0.000 1.061 362 N HN 0.404 nan 8.380 nan 0.000 0.466 363 R N 1.938 122.390 120.500 -0.081 0.000 2.855 363 R HA 0.603 4.934 4.340 -0.015 0.000 0.266 363 R C 0.196 176.436 176.300 -0.099 0.000 1.034 363 R CA -0.856 55.204 56.100 -0.066 0.000 0.944 363 R CB 0.948 31.224 30.300 -0.040 0.000 1.219 363 R HN 0.495 nan 8.270 nan 0.000 0.474 364 A N 0.783 123.505 122.820 -0.162 0.000 2.016 364 A HA 0.159 4.470 4.320 -0.015 0.000 0.217 364 A C 0.023 177.213 177.584 -0.658 0.000 1.162 364 A CA 1.062 52.838 52.037 -0.435 0.000 0.662 364 A CB -0.064 18.576 19.000 -0.600 0.000 0.812 364 A HN 0.381 nan 8.150 nan 0.000 0.450 365 F N -0.885 119.110 119.950 0.076 0.000 2.556 365 F HA 0.543 5.061 4.527 -0.015 0.000 0.327 365 F C 0.563 176.474 175.800 0.185 0.000 1.059 365 F CA -1.043 57.040 58.000 0.139 0.000 0.953 365 F CB 1.252 40.368 39.000 0.193 0.000 1.227 365 F HN -0.119 nan 8.300 nan 0.000 0.478 366 R N 1.770 122.516 120.500 0.410 0.000 2.389 366 R HA 0.342 4.672 4.340 -0.015 0.000 0.295 366 R C -2.366 174.188 176.300 0.423 0.000 1.075 366 R CA -1.474 54.823 56.100 0.328 0.000 1.005 366 R CB 0.174 30.650 30.300 0.292 0.000 0.987 366 R HN 0.256 nan 8.270 nan 0.000 0.452 367 P HA 0.068 nan 4.420 nan 0.000 0.271 367 P C -1.019 176.625 177.300 0.574 0.000 1.244 367 P CA -0.098 63.233 63.100 0.384 0.000 0.793 367 P CB 0.426 32.335 31.700 0.348 0.000 0.984 368 F N -2.215 117.964 119.950 0.381 0.000 2.668 368 F HA 0.664 5.182 4.527 -0.016 0.000 0.309 368 F C -1.329 174.431 175.800 -0.065 0.000 1.117 368 F CA -1.401 56.674 58.000 0.125 0.000 0.951 368 F CB 0.675 39.705 39.000 0.049 0.000 1.323 368 F HN 0.005 nan 8.300 nan 0.000 0.451 369 I N 1.649 122.109 120.570 -0.183 0.000 2.385 369 I HA 0.441 4.602 4.170 -0.015 0.000 0.294 369 I C -0.650 175.502 176.117 0.057 0.000 0.988 369 I CA -0.332 60.744 61.300 -0.374 0.000 1.265 369 I CB 1.737 39.329 38.000 -0.680 0.000 1.388 369 I HN 0.774 nan 8.210 nan 0.000 0.480 370 E N 6.237 126.518 120.200 0.135 0.000 2.304 370 E HA 0.213 4.554 4.350 -0.015 0.000 0.277 370 E C -0.959 175.738 176.600 0.162 0.000 0.898 370 E CA -0.639 55.860 56.400 0.166 0.000 0.764 370 E CB 1.095 30.921 29.700 0.210 0.000 1.216 370 E HN 0.614 nan 8.360 nan 0.000 0.419 371 N N 2.908 121.657 118.700 0.082 0.000 2.707 371 N HA -0.251 4.480 4.740 -0.015 0.000 0.253 371 N C 0.602 176.168 175.510 0.092 0.000 0.998 371 N CA 1.686 54.784 53.050 0.080 0.000 0.751 371 N CB -1.245 37.302 38.487 0.100 0.000 0.920 371 N HN 0.990 nan 8.380 nan 0.000 0.539 372 G N -0.818 108.013 108.800 0.052 0.000 2.179 372 G HA2 -0.360 3.590 3.960 -0.015 0.000 0.260 372 G HA3 -0.360 3.590 3.960 -0.015 0.000 0.260 372 G C 0.011 174.990 174.900 0.132 0.000 0.977 372 G CA 0.771 45.950 45.100 0.131 0.000 0.641 372 G HN 0.889 nan 8.290 nan 0.000 0.533 373 R N -1.047 119.464 120.500 0.017 0.000 2.744 373 R HA 0.594 4.925 4.340 -0.015 0.000 0.279 373 R C -0.603 175.563 176.300 -0.224 0.000 0.977 373 R CA -1.202 54.845 56.100 -0.089 0.000 0.906 373 R CB 1.067 31.301 30.300 -0.110 0.000 1.197 373 R HN 0.094 nan 8.270 nan 0.000 0.463 374 W N 2.443 123.549 121.300 -0.322 0.000 2.184 374 W HA 0.352 5.003 4.660 -0.015 0.000 0.338 374 W C -0.630 175.441 176.519 -0.747 0.000 1.257 374 W CA 0.395 57.508 57.345 -0.385 0.000 1.243 374 W CB 0.640 29.887 29.460 -0.355 0.000 1.122 374 W HN 0.436 nan 8.180 nan 0.000 0.585 375 W N 1.052 122.170 121.300 -0.304 0.000 3.167 375 W HA 0.643 5.294 4.660 -0.015 0.000 0.324 375 W C -0.746 175.548 176.519 -0.376 0.000 1.230 375 W CA -1.131 55.914 57.345 -0.501 0.000 1.184 375 W CB 1.194 30.032 29.460 -1.036 0.000 1.414 375 W HN 0.425 nan 8.180 nan 0.000 0.551 376 A N 1.753 124.640 122.820 0.112 0.000 2.414 376 A HA 0.825 5.136 4.320 -0.015 0.000 0.306 376 A C -1.695 175.826 177.584 -0.106 0.000 1.054 376 A CA -0.761 51.265 52.037 -0.019 0.000 0.724 376 A CB 0.595 19.526 19.000 -0.115 0.000 1.267 376 A HN 0.413 nan 8.150 nan 0.000 0.418 377 F N 1.505 121.551 119.950 0.161 0.000 2.467 377 F HA 0.419 4.937 4.527 -0.016 0.000 0.362 377 F C 0.976 176.722 175.800 -0.089 0.000 1.090 377 F CA 0.732 58.753 58.000 0.035 0.000 1.202 377 F CB 0.639 39.697 39.000 0.097 0.000 1.113 377 F HN 0.637 nan 8.300 nan 0.000 0.541 378 E N 1.836 121.906 120.200 -0.216 0.000 2.423 378 E HA 0.567 4.908 4.350 -0.015 0.000 0.269 378 E C -1.044 175.427 176.600 -0.215 0.000 0.948 378 E CA -1.224 54.991 56.400 -0.309 0.000 0.802 378 E CB 1.851 31.243 29.700 -0.514 0.000 1.339 378 E HN 0.250 nan 8.360 nan 0.000 0.445 379 M N 1.416 121.073 119.600 0.095 0.000 2.227 379 M HA 0.395 4.865 4.480 -0.015 0.000 0.335 379 M C -0.221 176.310 176.300 0.386 0.000 1.053 379 M CA -0.426 55.023 55.300 0.248 0.000 0.973 379 M CB 1.042 33.734 32.600 0.153 0.000 1.623 379 M HN 0.346 nan 8.290 nan 0.000 0.434 380 R N 1.483 122.176 120.500 0.320 0.000 2.694 380 R HA 0.129 4.459 4.340 -0.015 0.000 0.268 380 R C 0.735 176.964 176.300 -0.118 0.000 1.061 380 R CA 0.005 56.072 56.100 -0.055 0.000 1.133 380 R CB 1.010 31.209 30.300 -0.170 0.000 1.020 380 R HN 0.574 nan 8.270 nan 0.000 0.475 381 K N 1.478 121.684 120.400 -0.324 0.000 2.444 381 K HA 0.082 4.393 4.320 -0.015 0.000 0.193 381 K C -0.429 176.142 176.600 -0.049 0.000 1.024 381 K CA 0.488 56.679 56.287 -0.159 0.000 1.077 381 K CB 0.192 32.648 32.500 -0.074 0.000 0.833 381 K HN 0.346 nan 8.250 nan 0.000 0.517 382 F N -2.266 117.764 119.950 0.133 0.000 2.654 382 F HA 0.295 4.813 4.527 -0.015 0.000 0.308 382 F C 0.367 176.272 175.800 0.176 0.000 1.108 382 F CA -1.285 56.795 58.000 0.134 0.000 0.957 382 F CB 0.921 40.006 39.000 0.142 0.000 1.309 382 F HN -0.161 nan 8.300 nan 0.000 0.446 383 T N -2.941 111.862 114.554 0.415 0.000 3.043 383 T HA 0.313 4.653 4.350 -0.015 0.000 0.272 383 T C 0.267 175.195 174.700 0.380 0.000 0.990 383 T CA 0.585 62.904 62.100 0.366 0.000 0.897 383 T CB -0.330 68.660 68.868 0.203 0.000 1.111 383 T HN 1.015 nan 8.240 nan 0.000 0.529 384 T N -0.673 113.996 114.554 0.191 0.000 2.924 384 T HA 0.589 4.929 4.350 -0.015 0.000 0.291 384 T C -2.334 171.931 174.700 -0.725 0.000 1.045 384 T CA -1.960 60.073 62.100 -0.112 0.000 1.015 384 T CB 2.324 71.121 68.868 -0.119 0.000 1.103 384 T HN -0.281 nan 8.240 nan 0.000 0.496 385 P HA -0.034 nan 4.420 nan 0.000 0.217 385 P C 1.041 177.718 177.300 -1.038 0.000 1.150 385 P CA 1.090 63.316 63.100 -1.457 0.000 0.832 385 P CB 0.155 31.402 31.700 -0.755 0.000 0.787 386 E N 0.482 120.059 120.200 -1.038 0.000 2.058 386 E HA -0.205 4.136 4.350 -0.015 0.000 0.194 386 E C 2.095 178.407 176.600 -0.480 0.000 0.997 386 E CA 1.442 57.293 56.400 -0.916 0.000 0.801 386 E CB -0.696 28.618 29.700 -0.645 0.000 0.746 386 E HN 0.425 nan 8.360 nan 0.000 0.450 387 E N -0.183 119.807 120.200 -0.351 0.000 2.047 387 E HA -0.122 4.219 4.350 -0.015 0.000 0.191 387 E C 2.247 178.672 176.600 -0.291 0.000 0.987 387 E CA 0.872 57.169 56.400 -0.172 0.000 0.799 387 E CB -0.345 29.360 29.700 0.009 0.000 0.752 387 E HN 0.371 nan 8.360 nan 0.000 0.449 388 G N 0.912 109.325 108.800 -0.645 0.000 2.529 388 G HA2 -0.303 3.648 3.960 -0.015 0.000 0.219 388 G HA3 -0.303 3.648 3.960 -0.015 0.000 0.219 388 G C 1.711 176.380 174.900 -0.385 0.000 1.177 388 G CA 1.225 45.708 45.100 -1.028 0.000 0.773 388 G HN 0.166 nan 8.290 nan 0.000 0.573 389 V N 0.598 120.337 119.914 -0.291 0.000 2.453 389 V HA -0.069 4.041 4.120 -0.015 0.000 0.247 389 V C 2.716 178.726 176.094 -0.140 0.000 1.048 389 V CA 1.812 63.980 62.300 -0.221 0.000 1.049 389 V CB -0.448 31.298 31.823 -0.128 0.000 0.672 389 V HN 0.427 nan 8.190 nan 0.000 0.457 390 R N 0.323 120.796 120.500 -0.046 0.000 2.113 390 R HA -0.246 4.085 4.340 -0.015 0.000 0.244 390 R C 2.602 178.963 176.300 0.101 0.000 1.142 390 R CA 2.232 58.430 56.100 0.162 0.000 0.953 390 R CB -0.505 29.865 30.300 0.117 0.000 0.860 390 R HN 0.486 nan 8.270 nan 0.000 0.438 391 S N -0.809 114.896 115.700 0.008 0.000 2.368 391 S HA -0.195 4.266 4.470 -0.015 0.000 0.224 391 S C 1.823 176.401 174.600 -0.037 0.000 1.029 391 S CA 1.168 59.400 58.200 0.054 0.000 0.988 391 S CB -0.467 62.847 63.200 0.190 0.000 0.838 391 S HN 0.573 nan 8.310 nan 0.000 0.462 392 Y N 1.935 122.025 120.300 -0.350 0.000 2.163 392 Y HA 0.055 4.595 4.550 -0.015 0.000 0.288 392 Y C 2.472 178.182 175.900 -0.316 0.000 1.136 392 Y CA 1.427 59.246 58.100 -0.468 0.000 1.147 392 Y CB -0.895 36.770 38.460 -1.325 0.000 0.987 392 Y HN 0.320 nan 8.280 nan 0.000 0.509 393 A N -0.963 121.649 122.820 -0.347 0.000 1.972 393 A HA -0.158 4.153 4.320 -0.015 0.000 0.219 393 A C 2.341 179.684 177.584 -0.401 0.000 1.169 393 A CA 1.930 53.646 52.037 -0.535 0.000 0.635 393 A CB -0.977 17.395 19.000 -1.048 0.000 0.810 393 A HN 0.491 nan 8.150 nan 0.000 0.446 394 S N -0.961 114.639 115.700 -0.166 0.000 2.406 394 S HA -0.062 4.398 4.470 -0.015 0.000 0.228 394 S C 1.809 176.422 174.600 0.021 0.000 1.020 394 S CA 1.665 59.917 58.200 0.086 0.000 0.965 394 S CB -0.135 63.163 63.200 0.164 0.000 0.798 394 S HN 0.685 nan 8.310 nan 0.000 0.488 395 T N -0.132 114.265 114.554 -0.263 0.000 3.034 395 T HA 0.125 4.466 4.350 -0.015 0.000 0.248 395 T C 0.618 174.615 174.700 -1.172 0.000 1.040 395 T CA 0.369 62.120 62.100 -0.581 0.000 1.107 395 T CB 0.052 68.556 68.868 -0.607 0.000 0.932 395 T HN 0.395 nan 8.240 nan 0.000 0.474 396 H N 0.468 118.987 119.070 -0.919 0.000 2.510 396 H HA 0.132 4.678 4.556 -0.015 0.000 0.266 396 H C 1.262 176.014 175.328 -0.960 0.000 1.146 396 H CA -0.532 54.807 56.048 -1.182 0.000 0.993 396 H CB -0.105 28.973 29.762 -1.140 0.000 1.727 396 H HN 0.564 nan 8.280 nan 0.000 0.590 397 W N 1.443 122.375 121.300 -0.612 0.000 2.364 397 W HA -0.172 4.479 4.660 -0.016 0.000 0.281 397 W C 1.413 177.810 176.519 -0.203 0.000 1.219 397 W CA 1.053 58.165 57.345 -0.388 0.000 1.220 397 W CB -1.175 28.074 29.460 -0.352 0.000 1.127 397 W HN 0.416 nan 8.180 nan 0.000 0.556 398 H N -0.338 118.347 119.070 -0.641 0.000 2.518 398 H HA -0.061 4.486 4.556 -0.015 0.000 0.292 398 H C 1.437 176.653 175.328 -0.187 0.000 1.068 398 H CA 1.383 57.148 56.048 -0.472 0.000 1.275 398 H CB -0.789 28.483 29.762 -0.817 0.000 1.375 398 H HN 0.058 nan 8.280 nan 0.000 0.563 399 T N 0.744 115.409 114.554 0.184 0.000 3.069 399 T HA 0.221 4.562 4.350 -0.015 0.000 0.252 399 T C 1.082 175.831 174.700 0.082 0.000 1.053 399 T CA -0.305 61.859 62.100 0.106 0.000 0.964 399 T CB -0.010 68.943 68.868 0.141 0.000 1.005 399 T HN 0.301 nan 8.240 nan 0.000 0.532 400 L N 1.437 122.701 121.223 0.068 0.000 2.848 400 L HA 0.467 4.798 4.340 -0.015 0.000 0.240 400 L C 0.918 177.798 176.870 0.015 0.000 1.232 400 L CA -0.433 54.433 54.840 0.044 0.000 1.031 400 L CB -0.311 41.748 42.059 -0.001 0.000 1.338 400 L HN 0.337 nan 8.230 nan 0.000 0.509 401 G N 0.424 109.240 108.800 0.026 0.000 2.697 401 G HA2 -0.187 3.763 3.960 -0.015 0.000 0.686 401 G HA3 -0.187 3.763 3.960 -0.015 0.000 0.686 401 G C 0.172 175.086 174.900 0.024 0.000 1.179 401 G CA -0.285 44.819 45.100 0.007 0.000 0.765 401 G HN 0.132 nan 8.290 nan 0.000 0.649 402 K N 0.405 120.817 120.400 0.019 0.000 2.009 402 K HA -0.162 4.149 4.320 -0.015 0.000 0.210 402 K C 2.216 178.835 176.600 0.030 0.000 1.049 402 K CA 2.283 58.591 56.287 0.035 0.000 0.929 402 K CB -0.160 32.351 32.500 0.018 0.000 0.714 402 K HN 0.563 nan 8.250 nan 0.000 0.440 403 N N -0.608 118.096 118.700 0.007 0.000 2.402 403 N HA -0.042 4.689 4.740 -0.015 0.000 0.174 403 N C 1.618 177.118 175.510 -0.017 0.000 1.027 403 N CA 0.401 53.451 53.050 0.001 0.000 0.891 403 N CB 0.231 38.720 38.487 0.004 0.000 1.016 403 N HN -0.103 nan 8.380 nan 0.000 0.439 404 V N 0.768 120.664 119.914 -0.030 0.000 2.343 404 V HA -0.141 3.970 4.120 -0.015 0.000 0.247 404 V C 2.362 178.316 176.094 -0.233 0.000 1.051 404 V CA 2.173 64.406 62.300 -0.112 0.000 1.036 404 V CB -1.192 30.585 31.823 -0.077 0.000 0.654 404 V HN 0.437 nan 8.190 nan 0.000 0.451 405 G N -0.696 108.054 108.800 -0.082 0.000 2.421 405 G HA2 -0.258 3.693 3.960 -0.015 0.000 0.216 405 G HA3 -0.258 3.693 3.960 -0.015 0.000 0.216 405 G C 1.489 176.367 174.900 -0.036 0.000 1.171 405 G CA 0.935 46.051 45.100 0.026 0.000 0.775 405 G HN 0.526 nan 8.290 nan 0.000 0.543 406 E N 0.108 120.279 120.200 -0.048 0.000 2.110 406 E HA -0.083 4.258 4.350 -0.015 0.000 0.193 406 E C 2.728 179.204 176.600 -0.205 0.000 0.988 406 E CA 1.109 57.402 56.400 -0.177 0.000 0.804 406 E CB -0.127 29.526 29.700 -0.079 0.000 0.745 406 E HN 0.385 nan 8.360 nan 0.000 0.458 407 S N -0.006 115.615 115.700 -0.132 0.000 2.368 407 S HA -0.136 4.324 4.470 -0.015 0.000 0.225 407 S C 1.934 176.467 174.600 -0.112 0.000 1.030 407 S CA 0.964 59.126 58.200 -0.063 0.000 0.999 407 S CB -0.214 63.028 63.200 0.069 0.000 0.844 407 S HN 0.220 nan 8.310 nan 0.000 0.459 408 I N 1.334 121.726 120.570 -0.297 0.000 2.286 408 I HA -0.147 4.013 4.170 -0.015 0.000 0.248 408 I C 2.832 178.845 176.117 -0.174 0.000 1.115 408 I CA 1.223 62.358 61.300 -0.275 0.000 1.392 408 I CB -0.394 37.314 38.000 -0.487 0.000 1.065 408 I HN 0.347 nan 8.210 nan 0.000 0.418 409 R N 1.274 121.515 120.500 -0.433 0.000 2.103 409 R HA -0.238 4.092 4.340 -0.015 0.000 0.242 409 R C 2.005 178.108 176.300 -0.328 0.000 1.142 409 R CA 1.995 57.666 56.100 -0.716 0.000 0.960 409 R CB -0.130 29.328 30.300 -1.404 0.000 0.858 409 R HN 0.424 nan 8.270 nan 0.000 0.439 410 E N -1.569 118.514 120.200 -0.195 0.000 2.072 410 E HA -0.122 4.219 4.350 -0.015 0.000 0.190 410 E C -0.270 176.394 176.600 0.108 0.000 0.982 410 E CA 1.097 57.467 56.400 -0.051 0.000 0.803 410 E CB 0.163 29.852 29.700 -0.019 0.000 0.755 410 E HN 0.319 nan 8.360 nan 0.000 0.453 411 Y N -0.241 120.074 120.300 0.025 0.000 2.409 411 Y HA 0.340 4.881 4.550 -0.015 0.000 0.321 411 Y C -1.903 174.129 175.900 0.221 0.000 1.209 411 Y CA -1.441 56.697 58.100 0.063 0.000 1.086 411 Y CB 0.691 39.182 38.460 0.051 0.000 1.320 411 Y HN -0.047 nan 8.280 nan 0.000 0.440 412 F N 2.520 122.015 119.950 -0.758 0.000 2.662 412 F HA 0.847 5.365 4.527 -0.015 0.000 0.312 412 F C -1.798 173.662 175.800 -0.567 0.000 1.113 412 F CA -0.945 56.588 58.000 -0.778 0.000 0.951 412 F CB 2.173 41.009 39.000 -0.272 0.000 1.344 412 F HN 0.533 nan 8.300 nan 0.000 0.462 413 E N 1.596 121.607 120.200 -0.316 0.000 2.314 413 E HA 0.490 4.830 4.350 -0.015 0.000 0.272 413 E C -1.594 175.092 176.600 0.143 0.000 0.884 413 E CA -1.032 55.269 56.400 -0.164 0.000 0.753 413 E CB 2.435 32.108 29.700 -0.046 0.000 1.213 413 E HN 0.543 nan 8.360 nan 0.000 0.432 414 I N 4.560 125.210 120.570 0.133 0.000 2.325 414 I HA 0.318 4.479 4.170 -0.015 0.000 0.291 414 I C 0.015 176.216 176.117 0.140 0.000 1.019 414 I CA -0.388 61.031 61.300 0.199 0.000 1.302 414 I CB 0.370 38.442 38.000 0.120 0.000 1.401 414 I HN 0.437 nan 8.210 nan 0.000 0.485 415 I N 4.878 125.572 120.570 0.207 0.000 2.433 415 I HA 0.459 4.620 4.170 -0.015 0.000 0.292 415 I C 0.109 176.329 176.117 0.172 0.000 1.001 415 I CA -0.272 61.115 61.300 0.144 0.000 1.119 415 I CB 1.845 39.927 38.000 0.136 0.000 1.289 415 I HN 0.465 nan 8.210 nan 0.000 0.438 416 S N 2.631 118.374 115.700 0.072 0.000 2.599 416 S HA 0.856 5.317 4.470 -0.015 0.000 0.287 416 S C 0.299 174.821 174.600 -0.130 0.000 1.105 416 S CA 0.206 58.430 58.200 0.041 0.000 0.899 416 S CB 2.181 65.399 63.200 0.030 0.000 1.100 416 S HN 1.156 nan 8.310 nan 0.000 0.482 417 G N 2.177 110.834 108.800 -0.239 0.000 2.564 417 G HA2 -0.255 3.696 3.960 -0.015 0.000 0.273 417 G HA3 -0.255 3.696 3.960 -0.015 0.000 0.273 417 G C 0.487 174.832 174.900 -0.924 0.000 1.242 417 G CA 0.480 45.301 45.100 -0.465 0.000 0.951 417 G HN 0.654 nan 8.290 nan 0.000 0.564 418 E N 0.605 120.438 120.200 -0.612 0.000 2.219 418 E HA -0.143 4.198 4.350 -0.015 0.000 0.198 418 E C 2.510 178.893 176.600 -0.361 0.000 0.998 418 E CA 1.838 57.931 56.400 -0.512 0.000 0.818 418 E CB -0.237 29.354 29.700 -0.181 0.000 0.741 418 E HN 0.624 nan 8.360 nan 0.000 0.477 419 K N 0.593 120.833 120.400 -0.268 0.000 2.103 419 K HA -0.071 4.240 4.320 -0.015 0.000 0.204 419 K C 2.057 178.596 176.600 -0.102 0.000 1.052 419 K CA 0.322 56.532 56.287 -0.128 0.000 0.945 419 K CB -0.321 32.134 32.500 -0.075 0.000 0.722 419 K HN -0.028 nan 8.250 nan 0.000 0.443 420 L N 0.741 121.858 121.223 -0.176 0.000 2.189 420 L HA -0.087 4.244 4.340 -0.015 0.000 0.214 420 L C 1.420 178.406 176.870 0.194 0.000 1.097 420 L CA 1.652 56.484 54.840 -0.014 0.000 0.764 420 L CB -0.365 41.700 42.059 0.011 0.000 0.900 420 L HN 0.211 nan 8.230 nan 0.000 0.436 421 F N -1.312 118.631 119.950 -0.012 0.000 2.710 421 F HA 0.002 4.521 4.527 -0.014 0.000 0.298 421 F C 1.956 177.740 175.800 -0.027 0.000 1.137 421 F CA -0.239 57.746 58.000 -0.024 0.000 1.444 421 F CB -0.231 38.762 39.000 -0.011 0.000 1.111 421 F HN -0.002 nan 8.300 nan 0.000 0.580 422 K N 0.530 121.001 120.400 0.118 0.000 2.439 422 K HA -0.020 4.291 4.320 -0.015 0.000 0.197 422 K C 0.362 176.983 176.600 0.035 0.000 1.041 422 K CA 0.605 56.928 56.287 0.061 0.000 0.970 422 K CB -0.019 32.499 32.500 0.030 0.000 0.773 422 K HN 0.227 nan 8.250 nan 0.000 0.479 423 E N 1.113 121.319 120.200 0.010 0.000 2.227 423 E HA 0.161 4.502 4.350 -0.015 0.000 0.268 423 E C -2.361 174.152 176.600 -0.145 0.000 0.990 423 E CA -2.408 53.945 56.400 -0.079 0.000 0.856 423 E CB 0.907 30.504 29.700 -0.171 0.000 1.159 423 E HN -0.111 nan 8.360 nan 0.000 0.401 424 P HA 0.049 nan 4.420 nan 0.000 0.220 424 P C 0.522 177.678 177.300 -0.239 0.000 1.806 424 P CA 0.167 63.177 63.100 -0.150 0.000 0.976 424 P CB -0.292 31.382 31.700 -0.044 0.000 1.952 425 V N -2.257 117.516 119.914 -0.236 0.000 3.382 425 V HA 0.046 4.156 4.120 -0.015 0.000 0.296 425 V C 1.818 177.833 176.094 -0.130 0.000 1.529 425 V CA 0.671 62.834 62.300 -0.228 0.000 1.048 425 V CB -0.606 31.031 31.823 -0.310 0.000 0.878 425 V HN 0.196 nan 8.190 nan 0.000 0.442 426 T N -0.344 114.144 114.554 -0.110 0.000 2.746 426 T HA -0.088 4.252 4.350 -0.015 0.000 0.267 426 T C 2.032 176.666 174.700 -0.110 0.000 1.039 426 T CA 1.989 64.017 62.100 -0.120 0.000 1.142 426 T CB -0.609 68.180 68.868 -0.131 0.000 0.866 426 T HN 0.864 nan 8.240 nan 0.000 0.444 427 A N 1.927 124.692 122.820 -0.091 0.000 1.902 427 A HA -0.076 4.235 4.320 -0.015 0.000 0.217 427 A C 2.300 179.833 177.584 -0.083 0.000 1.181 427 A CA 1.703 53.693 52.037 -0.079 0.000 0.623 427 A CB -0.672 18.290 19.000 -0.062 0.000 0.818 427 A HN 0.501 nan 8.150 nan 0.000 0.443 428 E N 0.128 120.274 120.200 -0.090 0.000 2.072 428 E HA -0.076 4.265 4.350 -0.015 0.000 0.191 428 E C 1.916 178.455 176.600 -0.102 0.000 0.985 428 E CA 0.837 57.177 56.400 -0.101 0.000 0.801 428 E CB -0.374 29.262 29.700 -0.107 0.000 0.750 428 E HN 0.629 nan 8.360 nan 0.000 0.452 429 L N -0.155 121.011 121.223 -0.095 0.000 2.017 429 L HA -0.257 4.074 4.340 -0.015 0.000 0.208 429 L C 2.383 179.205 176.870 -0.080 0.000 1.073 429 L CA 1.066 55.857 54.840 -0.082 0.000 0.745 429 L CB -0.512 41.505 42.059 -0.070 0.000 0.894 429 L HN 0.285 nan 8.230 nan 0.000 0.432 430 C N -0.141 119.105 119.300 -0.090 0.000 2.398 430 C HA -0.213 4.238 4.460 -0.015 0.000 0.276 430 C C 2.837 177.787 174.990 -0.067 0.000 1.222 430 C CA 1.343 60.313 59.018 -0.080 0.000 1.746 430 C CB -0.679 27.011 27.740 -0.082 0.000 2.039 430 C HN 0.546 nan 8.230 nan 0.000 0.470 431 E N 0.424 120.581 120.200 -0.072 0.000 2.110 431 E HA -0.193 4.148 4.350 -0.015 0.000 0.193 431 E C 2.093 178.652 176.600 -0.068 0.000 0.988 431 E CA 1.275 57.634 56.400 -0.070 0.000 0.804 431 E CB -0.495 29.158 29.700 -0.079 0.000 0.745 431 E HN 0.612 nan 8.360 nan 0.000 0.458 432 M N -0.758 118.797 119.600 -0.075 0.000 2.229 432 M HA -0.064 4.406 4.480 -0.015 0.000 0.264 432 M C 1.423 177.700 176.300 -0.039 0.000 1.063 432 M CA 1.303 56.563 55.300 -0.068 0.000 1.114 432 M CB 0.088 32.639 32.600 -0.082 0.000 1.387 432 M HN 0.190 nan 8.290 nan 0.000 0.420 433 M N -0.944 118.634 119.600 -0.037 0.000 2.495 433 M HA 0.191 4.661 4.480 -0.015 0.000 0.237 433 M C 0.968 177.255 176.300 -0.022 0.000 1.131 433 M CA 0.570 55.858 55.300 -0.020 0.000 1.032 433 M CB 0.343 32.932 32.600 -0.018 0.000 1.513 433 M HN 0.508 nan 8.290 nan 0.000 0.488 434 G N 1.724 110.505 108.800 -0.032 0.000 2.221 434 G HA2 -0.201 3.750 3.960 -0.015 0.000 0.265 434 G HA3 -0.201 3.750 3.960 -0.015 0.000 0.265 434 G C -0.030 174.852 174.900 -0.031 0.000 1.041 434 G CA -0.255 44.827 45.100 -0.031 0.000 0.807 434 G HN 0.324 nan 8.290 nan 0.000 0.502 435 V N 0.277 120.169 119.914 -0.037 0.000 2.599 435 V HA 0.163 4.273 4.120 -0.015 0.000 0.300 435 V C 1.161 177.234 176.094 -0.036 0.000 1.034 435 V CA 0.530 62.807 62.300 -0.038 0.000 1.115 435 V CB 0.923 32.717 31.823 -0.050 0.000 0.934 435 V HN 0.430 nan 8.190 nan 0.000 0.485 436 K N 2.968 123.349 120.400 -0.031 0.000 2.087 436 K HA 0.311 4.622 4.320 -0.015 0.000 0.255 436 K C -0.101 176.480 176.600 -0.032 0.000 0.988 436 K CA -0.639 55.630 56.287 -0.030 0.000 0.915 436 K CB 1.031 33.516 32.500 -0.025 0.000 1.043 436 K HN 0.763 nan 8.250 nan 0.000 0.457 437 D N 0.000 120.380 120.400 -0.033 0.000 6.856 437 D HA 0.000 4.631 4.640 -0.015 0.000 0.175 437 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 437 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683