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 1dje_1_A DATA FIRST_RESID 2 DATA SEQUENCE SWQEKINAAL DARGAADALR RRYPVAQGAG RWLVADDRQY LNFSSNDYLG DATA SEQUENCE LSHHPQIIRA WQQGAEQFGI GSGGSGHVSG YSVVHQALEE ELAEWLGYSR DATA SEQUENCE ALLFISGFAA NQAVIAAMMA KEDRIAADRL SHASLLEAAS LSPSQLRRFA DATA SEQUENCE HNDVTHLARL LASPCPGQQM VVTEGVFSMD GDSAPLAEIQ QVTQQHNGWL DATA SEQUENCE MVDDAHGTGV IGEQGRGSCW LQKVKPELLV VTFGKGFGVS GAAVLCSSTV DATA SEQUENCE ADYLLQFARH LIYSTSMPPA QAQALRASLA VIRSDEGDAR REKLAALITR DATA SEQUENCE FRAGVQDLPF TLADSCSAIQ PLIVGDNSRA LQLAEKLRQQ GCWVTGIRPP DATA SEQUENCE TVPAGIARLR LTLTAAHEMQ DIDRLLEVLH GNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.573 174.600 -0.045 0.000 1.055 2 S CA 0.000 58.170 58.200 -0.051 0.000 1.107 2 S CB 0.000 63.217 63.200 0.028 0.000 0.593 3 W N 0.625 121.925 121.300 0.001 0.000 2.408 3 W HA 0.028 4.687 4.660 -0.000 0.000 0.311 3 W C 2.835 179.355 176.519 0.002 0.000 1.190 3 W CA 1.679 59.025 57.345 0.001 0.000 1.321 3 W CB -0.273 29.187 29.460 0.001 0.000 1.143 3 W HN 0.875 nan 8.180 nan 0.000 0.501 4 Q N 0.946 120.911 119.800 0.275 0.000 2.096 4 Q HA -0.231 4.108 4.340 -0.002 0.000 0.204 4 Q C 1.706 177.773 176.000 0.112 0.000 0.982 4 Q CA 2.143 58.042 55.803 0.161 0.000 0.850 4 Q CB -0.338 28.464 28.738 0.108 0.000 0.901 4 Q HN 0.341 nan 8.270 nan 0.000 0.422 5 E N -0.231 120.017 120.200 0.081 0.000 2.106 5 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 5 E C 1.810 178.437 176.600 0.044 0.000 0.984 5 E CA 1.126 57.553 56.400 0.046 0.000 0.806 5 E CB -0.148 29.563 29.700 0.019 0.000 0.750 5 E HN 0.297 nan 8.360 nan 0.000 0.458 6 K N 0.795 121.224 120.400 0.048 0.000 2.057 6 K HA -0.187 4.131 4.320 -0.002 0.000 0.207 6 K C 1.960 178.617 176.600 0.095 0.000 1.049 6 K CA 1.087 57.399 56.287 0.042 0.000 0.931 6 K CB 0.036 32.528 32.500 -0.013 0.000 0.714 6 K HN -0.009 nan 8.250 nan 0.000 0.440 7 I N 2.546 123.205 120.570 0.148 0.000 2.076 7 I HA -0.290 3.878 4.170 -0.002 0.000 0.237 7 I C 1.989 178.150 176.117 0.075 0.000 1.059 7 I CA 1.356 62.730 61.300 0.124 0.000 1.317 7 I CB -1.715 36.360 38.000 0.125 0.000 1.037 7 I HN 0.262 nan 8.210 nan 0.000 0.398 8 N N 1.244 119.983 118.700 0.064 0.000 2.036 8 N HA -0.181 4.558 4.740 -0.002 0.000 0.195 8 N C 1.874 177.405 175.510 0.036 0.000 1.037 8 N CA 1.988 55.064 53.050 0.044 0.000 0.855 8 N CB -0.566 37.945 38.487 0.039 0.000 1.033 8 N HN 0.427 nan 8.380 nan 0.000 0.423 9 A N 0.691 123.531 122.820 0.033 0.000 1.940 9 A HA 0.005 4.324 4.320 -0.002 0.000 0.219 9 A C 2.350 179.949 177.584 0.026 0.000 1.176 9 A CA 2.054 54.105 52.037 0.024 0.000 0.631 9 A CB -0.865 18.145 19.000 0.016 0.000 0.814 9 A HN 0.354 nan 8.150 nan 0.000 0.446 10 A N -0.351 122.489 122.820 0.034 0.000 1.902 10 A HA -0.021 4.298 4.320 -0.002 0.000 0.217 10 A C 2.131 179.733 177.584 0.030 0.000 1.181 10 A CA 1.481 53.538 52.037 0.034 0.000 0.623 10 A CB -0.555 18.472 19.000 0.045 0.000 0.818 10 A HN 0.471 nan 8.150 nan 0.000 0.443 11 L N -0.554 120.688 121.223 0.032 0.000 2.141 11 L HA -0.150 4.188 4.340 -0.002 0.000 0.209 11 L C 1.866 178.750 176.870 0.023 0.000 1.094 11 L CA 1.115 55.971 54.840 0.028 0.000 0.763 11 L CB -0.480 41.596 42.059 0.028 0.000 0.908 11 L HN 0.273 nan 8.230 nan 0.000 0.437 12 D N 0.196 120.609 120.400 0.022 0.000 2.144 12 D HA -0.119 4.519 4.640 -0.002 0.000 0.200 12 D C 2.257 178.567 176.300 0.016 0.000 0.978 12 D CA 1.416 55.427 54.000 0.018 0.000 0.833 12 D CB -0.005 40.805 40.800 0.017 0.000 0.961 12 D HN 0.287 nan 8.370 nan 0.000 0.470 13 A N 0.631 123.461 122.820 0.017 0.000 1.930 13 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 13 A C 2.177 179.770 177.584 0.015 0.000 1.175 13 A CA 1.257 53.303 52.037 0.014 0.000 0.627 13 A CB -0.272 18.736 19.000 0.014 0.000 0.815 13 A HN -0.001 nan 8.150 nan 0.000 0.443 14 R N 0.042 120.552 120.500 0.017 0.000 2.075 14 R HA -0.037 4.301 4.340 -0.002 0.000 0.232 14 R C 2.191 178.501 176.300 0.016 0.000 1.126 14 R CA 1.713 57.823 56.100 0.017 0.000 0.963 14 R CB -1.277 29.035 30.300 0.020 0.000 0.858 14 R HN 0.415 nan 8.270 nan 0.000 0.435 15 G N -0.412 108.398 108.800 0.017 0.000 2.433 15 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.216 15 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.216 15 G C 1.537 176.445 174.900 0.013 0.000 1.186 15 G CA 0.929 46.038 45.100 0.016 0.000 0.779 15 G HN 0.472 nan 8.290 nan 0.000 0.543 16 A N 0.900 123.727 122.820 0.012 0.000 1.978 16 A HA 0.281 4.599 4.320 -0.002 0.000 0.220 16 A C 2.560 180.149 177.584 0.009 0.000 1.170 16 A CA 2.092 54.135 52.037 0.010 0.000 0.636 16 A CB -0.498 18.508 19.000 0.009 0.000 0.810 16 A HN 0.890 nan 8.150 nan 0.000 0.448 17 A N -1.949 120.877 122.820 0.010 0.000 2.238 17 A HA 0.260 4.578 4.320 -0.002 0.000 0.208 17 A C 1.130 178.719 177.584 0.009 0.000 1.177 17 A CA 1.287 53.330 52.037 0.009 0.000 0.804 17 A CB -0.281 18.725 19.000 0.009 0.000 0.823 17 A HN 0.611 nan 8.150 nan 0.000 0.482 18 D N -2.320 118.086 120.400 0.010 0.000 2.830 18 D HA -0.307 4.332 4.640 -0.002 0.000 0.209 18 D C 1.195 177.504 176.300 0.014 0.000 1.315 18 D CA 1.895 55.902 54.000 0.011 0.000 1.965 18 D CB -1.737 39.069 40.800 0.009 0.000 1.343 18 D HN 1.051 nan 8.370 nan 0.000 0.542 19 A N 0.672 123.500 122.820 0.014 0.000 2.402 19 A HA -0.119 4.200 4.320 -0.002 0.000 0.210 19 A C 0.840 178.436 177.584 0.020 0.000 1.334 19 A CA 1.227 53.274 52.037 0.016 0.000 0.734 19 A CB -0.821 18.188 19.000 0.015 0.000 0.795 19 A HN 0.371 nan 8.150 nan 0.000 0.544 20 L N 0.464 121.700 121.223 0.022 0.000 2.410 20 L HA 0.217 4.556 4.340 -0.002 0.000 0.273 20 L C 0.747 177.637 176.870 0.032 0.000 1.144 20 L CA 0.438 55.293 54.840 0.026 0.000 0.863 20 L CB 0.465 42.539 42.059 0.025 0.000 1.140 20 L HN 0.352 nan 8.230 nan 0.000 0.463 21 R N 5.688 126.207 120.500 0.033 0.000 2.346 21 R HA 0.639 4.978 4.340 -0.002 0.000 0.311 21 R C -0.650 175.676 176.300 0.045 0.000 0.983 21 R CA -0.683 55.441 56.100 0.040 0.000 0.880 21 R CB 1.380 31.698 30.300 0.031 0.000 1.100 21 R HN 0.499 nan 8.270 nan 0.000 0.453 22 R N 2.202 122.742 120.500 0.066 0.000 2.514 22 R HA 0.265 4.604 4.340 -0.002 0.000 0.296 22 R C -0.615 175.740 176.300 0.092 0.000 1.012 22 R CA -0.833 55.310 56.100 0.071 0.000 0.897 22 R CB 2.410 32.759 30.300 0.082 0.000 1.184 22 R HN 0.421 nan 8.270 nan 0.000 0.440 23 R N 2.520 123.038 120.500 0.029 0.000 2.590 23 R HA 0.071 4.409 4.340 -0.002 0.000 0.274 23 R C -0.614 175.698 176.300 0.020 0.000 1.061 23 R CA 0.138 56.203 56.100 -0.058 0.000 1.081 23 R CB 0.240 30.491 30.300 -0.083 0.000 0.984 23 R HN 0.504 nan 8.270 nan 0.000 0.448 24 Y N 0.137 120.475 120.300 0.064 0.000 2.341 24 Y HA 0.502 5.051 4.550 -0.002 0.000 0.338 24 Y C -2.311 173.595 175.900 0.010 0.000 0.965 24 Y CA -3.719 54.418 58.100 0.062 0.000 1.108 24 Y CB 0.351 38.892 38.460 0.135 0.000 1.180 24 Y HN 0.430 nan 8.280 nan 0.000 0.458 25 P HA 0.305 nan 4.420 nan 0.000 0.276 25 P C -0.675 176.650 177.300 0.042 0.000 1.230 25 P CA -0.340 62.778 63.100 0.029 0.000 0.776 25 P CB 1.782 33.499 31.700 0.029 0.000 0.888 26 V N -1.042 118.865 119.914 -0.012 0.000 2.864 26 V HA 0.759 4.877 4.120 -0.002 0.000 0.314 26 V C 0.901 176.977 176.094 -0.031 0.000 1.073 26 V CA -0.321 61.956 62.300 -0.038 0.000 0.956 26 V CB 1.378 33.151 31.823 -0.083 0.000 1.023 26 V HN 0.532 nan 8.190 nan 0.000 0.435 27 A N 1.383 124.187 122.820 -0.028 0.000 1.975 27 A HA 0.294 4.613 4.320 -0.002 0.000 0.215 27 A C 0.932 178.510 177.584 -0.009 0.000 1.170 27 A CA 0.745 52.773 52.037 -0.015 0.000 0.656 27 A CB -0.139 18.854 19.000 -0.012 0.000 0.821 27 A HN 0.862 nan 8.150 nan 0.000 0.449 28 Q N -1.915 117.877 119.800 -0.013 0.000 2.289 28 Q HA 0.488 4.827 4.340 -0.002 0.000 0.270 28 Q C -0.172 175.821 176.000 -0.012 0.000 1.038 28 Q CA 0.286 56.098 55.803 0.015 0.000 0.812 28 Q CB 1.799 30.562 28.738 0.042 0.000 1.300 28 Q HN 0.237 nan 8.270 nan 0.000 0.427 29 G N -0.116 108.685 108.800 0.002 0.000 3.443 29 G HA2 0.446 4.405 3.960 -0.002 0.000 0.252 29 G HA3 0.446 4.405 3.960 -0.002 0.000 0.252 29 G C -0.114 174.787 174.900 0.001 0.000 1.015 29 G CA 0.337 45.420 45.100 -0.027 0.000 0.891 29 G HN 0.559 nan 8.290 nan 0.000 0.510 30 A N 0.112 122.963 122.820 0.051 0.000 2.318 30 A HA 0.869 5.187 4.320 -0.002 0.000 0.317 30 A C 0.682 178.319 177.584 0.088 0.000 1.159 30 A CA 0.299 52.365 52.037 0.048 0.000 0.799 30 A CB 0.912 19.916 19.000 0.006 0.000 1.194 30 A HN 1.748 nan 8.150 nan 0.000 0.479 31 G N 1.392 110.192 108.800 -0.001 0.000 2.418 31 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.206 31 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.206 31 G C 0.881 175.587 174.900 -0.323 0.000 1.202 31 G CA 0.325 45.377 45.100 -0.080 0.000 1.061 31 G HN 1.015 nan 8.290 nan 0.000 0.563 32 R N -0.614 119.576 120.500 -0.517 0.000 2.092 32 R HA 0.057 4.396 4.340 -0.002 0.000 0.231 32 R C 0.504 176.195 176.300 -1.015 0.000 1.119 32 R CA 1.293 56.761 56.100 -1.054 0.000 0.970 32 R CB -0.033 29.691 30.300 -0.960 0.000 0.864 32 R HN 0.482 nan 8.270 nan 0.000 0.440 33 W N 0.179 121.340 121.300 -0.233 0.000 2.578 33 W HA 0.495 5.154 4.660 -0.003 0.000 0.346 33 W C -0.843 175.609 176.519 -0.113 0.000 1.075 33 W CA -0.914 56.345 57.345 -0.144 0.000 1.233 33 W CB 1.081 30.463 29.460 -0.131 0.000 1.358 33 W HN -0.106 nan 8.180 nan 0.000 0.574 34 L N 2.322 123.671 121.223 0.210 0.000 2.385 34 L HA 0.731 5.070 4.340 -0.002 0.000 0.273 34 L C -1.377 175.548 176.870 0.092 0.000 0.990 34 L CA -0.817 54.037 54.840 0.023 0.000 0.821 34 L CB 1.500 43.426 42.059 -0.221 0.000 1.279 34 L HN 0.210 nan 8.230 nan 0.000 0.412 35 V N 4.505 124.424 119.914 0.008 0.000 2.378 35 V HA 0.846 4.964 4.120 -0.002 0.000 0.288 35 V C -0.054 176.022 176.094 -0.030 0.000 1.016 35 V CA -0.289 62.035 62.300 0.041 0.000 0.840 35 V CB 1.146 32.974 31.823 0.008 0.000 0.994 35 V HN 0.846 nan 8.190 nan 0.000 0.431 36 A N 2.958 125.793 122.820 0.025 0.000 2.393 36 A HA 0.712 5.031 4.320 -0.002 0.000 0.306 36 A C 0.111 177.754 177.584 0.098 0.000 1.050 36 A CA -0.428 51.591 52.037 -0.030 0.000 0.724 36 A CB 0.879 19.709 19.000 -0.283 0.000 1.248 36 A HN 0.877 nan 8.150 nan 0.000 0.424 37 D N 1.736 122.178 120.400 0.070 0.000 2.811 37 D HA -0.168 4.470 4.640 -0.002 0.000 0.231 37 D C -0.357 175.984 176.300 0.068 0.000 1.157 37 D CA 1.613 55.662 54.000 0.082 0.000 0.716 37 D CB -0.783 40.090 40.800 0.122 0.000 1.077 37 D HN 0.832 nan 8.370 nan 0.000 0.428 38 D N -1.495 118.932 120.400 0.045 0.000 3.039 38 D HA -0.254 4.384 4.640 -0.002 0.000 0.222 38 D C 0.592 176.899 176.300 0.012 0.000 1.179 38 D CA 1.358 55.369 54.000 0.018 0.000 0.880 38 D CB -0.681 40.121 40.800 0.004 0.000 1.115 38 D HN 0.588 nan 8.370 nan 0.000 0.416 39 R N 0.807 121.343 120.500 0.060 0.000 2.532 39 R HA 0.270 4.609 4.340 -0.002 0.000 0.295 39 R C -0.091 176.189 176.300 -0.033 0.000 0.968 39 R CA -0.541 55.536 56.100 -0.038 0.000 0.916 39 R CB 1.197 31.439 30.300 -0.098 0.000 1.124 39 R HN -0.171 nan 8.270 nan 0.000 0.463 40 Q N 2.882 122.594 119.800 -0.146 0.000 2.261 40 Q HA 0.214 4.553 4.340 -0.002 0.000 0.252 40 Q C -1.265 174.709 176.000 -0.043 0.000 0.915 40 Q CA 0.053 55.827 55.803 -0.049 0.000 0.915 40 Q CB 1.431 30.052 28.738 -0.195 0.000 1.204 40 Q HN 0.521 nan 8.270 nan 0.000 0.421 41 Y N 0.080 120.543 120.300 0.272 0.000 2.524 41 Y HA 0.349 4.898 4.550 -0.002 0.000 0.347 41 Y C -0.059 176.042 175.900 0.335 0.000 1.005 41 Y CA -0.835 57.453 58.100 0.314 0.000 1.025 41 Y CB 1.385 40.020 38.460 0.290 0.000 1.275 41 Y HN 0.421 nan 8.280 nan 0.000 0.460 42 L N 2.796 124.200 121.223 0.301 0.000 2.416 42 L HA 0.160 4.498 4.340 -0.002 0.000 0.272 42 L C 0.087 176.797 176.870 -0.266 0.000 1.161 42 L CA -0.019 54.688 54.840 -0.222 0.000 0.845 42 L CB 0.276 42.173 42.059 -0.270 0.000 1.119 42 L HN 0.579 nan 8.230 nan 0.000 0.464 43 N N 3.159 121.600 118.700 -0.432 0.000 2.485 43 N HA 0.230 4.969 4.740 -0.002 0.000 0.243 43 N C -0.610 174.730 175.510 -0.285 0.000 0.987 43 N CA -0.156 52.778 53.050 -0.192 0.000 0.940 43 N CB 0.404 38.820 38.487 -0.119 0.000 1.122 43 N HN 0.342 nan 8.380 nan 0.000 0.509 44 F N 1.071 121.131 119.950 0.183 0.000 2.855 44 F HA 0.275 4.801 4.527 -0.002 0.000 0.317 44 F C 1.174 177.033 175.800 0.098 0.000 1.169 44 F CA -0.254 57.781 58.000 0.059 0.000 1.299 44 F CB 0.690 39.642 39.000 -0.080 0.000 0.962 44 F HN 0.360 nan 8.300 nan 0.000 0.506 45 S N -1.148 114.718 115.700 0.277 0.000 2.733 45 S HA 0.076 4.545 4.470 -0.002 0.000 0.247 45 S C 0.649 175.368 174.600 0.199 0.000 1.043 45 S CA -0.213 58.146 58.200 0.265 0.000 1.066 45 S CB 0.278 63.717 63.200 0.398 0.000 1.045 45 S HN 0.292 nan 8.310 nan 0.000 0.586 46 S N 1.496 117.290 115.700 0.156 0.000 2.722 46 S HA 0.451 4.920 4.470 -0.002 0.000 0.292 46 S C 0.168 174.804 174.600 0.060 0.000 1.135 46 S CA -0.646 57.606 58.200 0.087 0.000 1.003 46 S CB 0.704 63.928 63.200 0.040 0.000 1.067 46 S HN 0.114 nan 8.310 nan 0.000 0.546 47 N N 0.599 119.254 118.700 -0.075 0.000 2.235 47 N HA 0.117 4.856 4.740 -0.002 0.000 0.209 47 N C -0.621 174.494 175.510 -0.659 0.000 1.122 47 N CA 0.080 52.887 53.050 -0.406 0.000 0.845 47 N CB -0.109 38.203 38.487 -0.292 0.000 1.004 47 N HN 0.716 nan 8.380 nan 0.000 0.499 48 D N 0.242 120.494 120.400 -0.246 0.000 2.885 48 D HA -0.018 4.621 4.640 -0.002 0.000 0.234 48 D C 0.590 176.877 176.300 -0.021 0.000 1.129 48 D CA -0.275 53.643 54.000 -0.137 0.000 0.991 48 D CB -0.261 40.514 40.800 -0.041 0.000 1.137 48 D HN 0.077 nan 8.370 nan 0.000 0.459 49 Y N 0.018 120.380 120.300 0.104 0.000 2.298 49 Y HA -0.107 4.442 4.550 -0.002 0.000 0.287 49 Y C 1.773 177.723 175.900 0.084 0.000 1.164 49 Y CA 0.765 58.928 58.100 0.105 0.000 1.229 49 Y CB -0.353 38.178 38.460 0.119 0.000 0.977 49 Y HN 0.307 nan 8.280 nan 0.000 0.538 50 L N -1.516 119.824 121.223 0.194 0.000 2.693 50 L HA 0.342 4.680 4.340 -0.002 0.000 0.235 50 L C 1.546 178.468 176.870 0.087 0.000 1.127 50 L CA 0.436 55.351 54.840 0.125 0.000 0.914 50 L CB 0.001 42.106 42.059 0.077 0.000 1.193 50 L HN 0.304 nan 8.230 nan 0.000 0.502 51 G N 0.433 109.279 108.800 0.077 0.000 2.153 51 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.252 51 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.252 51 G C 0.637 175.586 174.900 0.081 0.000 0.994 51 G CA 0.163 45.298 45.100 0.059 0.000 0.698 51 G HN 0.193 nan 8.290 nan 0.000 0.521 52 L N 1.020 122.279 121.223 0.060 0.000 2.395 52 L HA 0.217 4.555 4.340 -0.002 0.000 0.218 52 L C 2.665 179.547 176.870 0.020 0.000 1.130 52 L CA 2.091 56.965 54.840 0.056 0.000 0.826 52 L CB -0.556 41.486 42.059 -0.029 0.000 0.941 52 L HN 0.430 nan 8.230 nan 0.000 0.451 53 S N -1.087 114.596 115.700 -0.028 0.000 2.419 53 S HA -0.189 4.280 4.470 -0.002 0.000 0.235 53 S C 1.597 176.015 174.600 -0.303 0.000 1.019 53 S CA 1.144 59.239 58.200 -0.176 0.000 0.982 53 S CB -0.254 62.812 63.200 -0.224 0.000 0.789 53 S HN 0.551 nan 8.310 nan 0.000 0.490 54 H N -0.474 118.582 119.070 -0.025 0.000 2.592 54 H HA 0.188 4.743 4.556 -0.002 0.000 0.279 54 H C 0.022 175.347 175.328 -0.006 0.000 1.089 54 H CA -0.232 55.797 56.048 -0.032 0.000 1.150 54 H CB -0.176 29.565 29.762 -0.035 0.000 1.575 54 H HN 0.421 nan 8.280 nan 0.000 0.547 55 H N 2.499 121.572 119.070 0.005 0.000 2.803 55 H HA 0.032 4.586 4.556 -0.002 0.000 0.330 55 H C -1.822 173.498 175.328 -0.013 0.000 1.057 55 H CA -1.644 54.402 56.048 -0.004 0.000 1.458 55 H CB 1.751 31.497 29.762 -0.027 0.000 1.470 55 H HN 0.077 nan 8.280 nan 0.000 0.560 56 P HA -0.062 nan 4.420 nan 0.000 0.221 56 P C 1.199 178.596 177.300 0.163 0.000 1.150 56 P CA 1.070 64.198 63.100 0.047 0.000 0.800 56 P CB 0.358 32.026 31.700 -0.053 0.000 0.787 57 Q N -0.820 119.212 119.800 0.387 0.000 2.123 57 Q HA -0.058 4.280 4.340 -0.002 0.000 0.199 57 Q C 2.023 178.083 176.000 0.099 0.000 0.966 57 Q CA 1.062 56.983 55.803 0.197 0.000 0.845 57 Q CB -0.437 28.383 28.738 0.136 0.000 0.907 57 Q HN 0.299 nan 8.270 nan 0.000 0.439 58 I N 0.130 120.756 120.570 0.094 0.000 2.286 58 I HA -0.238 3.930 4.170 -0.002 0.000 0.245 58 I C 2.055 178.212 176.117 0.067 0.000 1.104 58 I CA 0.886 62.204 61.300 0.029 0.000 1.397 58 I CB -0.144 37.840 38.000 -0.027 0.000 1.072 58 I HN 0.172 nan 8.210 nan 0.000 0.417 59 I N 0.520 121.119 120.570 0.049 0.000 2.208 59 I HA -0.295 3.873 4.170 -0.002 0.000 0.245 59 I C 2.703 178.889 176.117 0.116 0.000 1.097 59 I CA 1.472 62.791 61.300 0.030 0.000 1.363 59 I CB -0.262 37.736 38.000 -0.003 0.000 1.051 59 I HN 0.129 nan 8.210 nan 0.000 0.413 60 R N 0.401 120.959 120.500 0.097 0.000 2.115 60 R HA -0.042 4.297 4.340 -0.002 0.000 0.226 60 R C 2.379 178.743 176.300 0.107 0.000 1.100 60 R CA 1.271 57.426 56.100 0.093 0.000 0.980 60 R CB -0.346 29.992 30.300 0.062 0.000 0.875 60 R HN 0.358 nan 8.270 nan 0.000 0.445 61 A N 0.497 123.383 122.820 0.109 0.000 1.933 61 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 61 A C 1.857 179.536 177.584 0.159 0.000 1.175 61 A CA 1.170 53.268 52.037 0.102 0.000 0.628 61 A CB -0.849 18.194 19.000 0.073 0.000 0.814 61 A HN 0.640 nan 8.150 nan 0.000 0.444 62 W N 0.745 122.044 121.300 -0.003 0.000 2.381 62 W HA -0.151 4.508 4.660 -0.002 0.000 0.301 62 W C 1.882 178.405 176.519 0.007 0.000 1.205 62 W CA 1.864 59.210 57.345 0.002 0.000 1.285 62 W CB -0.454 29.002 29.460 -0.006 0.000 1.133 62 W HN 0.523 nan 8.180 nan 0.000 0.521 63 Q N 0.390 120.360 119.800 0.283 0.000 2.020 63 Q HA -0.245 4.093 4.340 -0.002 0.000 0.198 63 Q C 2.300 178.325 176.000 0.041 0.000 0.974 63 Q CA 1.823 57.718 55.803 0.153 0.000 0.829 63 Q CB -0.505 28.322 28.738 0.147 0.000 0.894 63 Q HN 0.244 nan 8.270 nan 0.000 0.433 64 Q N -0.136 119.686 119.800 0.037 0.000 2.124 64 Q HA -0.101 4.238 4.340 -0.002 0.000 0.202 64 Q C 2.037 178.012 176.000 -0.042 0.000 0.977 64 Q CA 1.444 57.239 55.803 -0.013 0.000 0.850 64 Q CB -0.357 28.376 28.738 -0.009 0.000 0.901 64 Q HN 0.515 nan 8.270 nan 0.000 0.429 65 G N -0.059 108.742 108.800 0.002 0.000 2.450 65 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.220 65 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.220 65 G C 1.363 176.271 174.900 0.013 0.000 1.130 65 G CA 0.827 45.967 45.100 0.067 0.000 0.760 65 G HN 0.446 nan 8.290 nan 0.000 0.557 66 A N 0.344 123.112 122.820 -0.086 0.000 1.968 66 A HA 0.136 4.455 4.320 -0.002 0.000 0.217 66 A C 2.098 179.626 177.584 -0.093 0.000 1.169 66 A CA 1.848 53.823 52.037 -0.104 0.000 0.638 66 A CB -0.219 18.695 19.000 -0.143 0.000 0.812 66 A HN 0.386 nan 8.150 nan 0.000 0.446 67 E N -0.553 119.584 120.200 -0.105 0.000 2.072 67 E HA -0.200 4.148 4.350 -0.002 0.000 0.191 67 E C 2.195 178.674 176.600 -0.201 0.000 0.985 67 E CA 1.486 57.814 56.400 -0.120 0.000 0.801 67 E CB -0.118 29.522 29.700 -0.100 0.000 0.750 67 E HN 0.744 nan 8.360 nan 0.000 0.452 68 Q N -1.185 118.418 119.800 -0.329 0.000 2.083 68 Q HA -0.067 4.272 4.340 -0.002 0.000 0.198 68 Q C 0.808 176.343 176.000 -0.776 0.000 0.969 68 Q CA 1.267 56.677 55.803 -0.655 0.000 0.838 68 Q CB 0.132 28.234 28.738 -1.059 0.000 0.900 68 Q HN 0.321 nan 8.270 nan 0.000 0.436 69 F N -0.678 119.210 119.950 -0.104 0.000 2.688 69 F HA 0.368 4.893 4.527 -0.003 0.000 0.310 69 F C 1.043 176.781 175.800 -0.104 0.000 1.098 69 F CA -0.092 57.841 58.000 -0.111 0.000 1.228 69 F CB 1.009 39.922 39.000 -0.145 0.000 1.042 69 F HN 0.232 nan 8.300 nan 0.000 0.557 70 G N 1.276 110.084 108.800 0.013 0.000 2.645 70 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.246 70 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.246 70 G C 0.377 175.262 174.900 -0.026 0.000 1.322 70 G CA -0.053 45.040 45.100 -0.012 0.000 0.898 70 G HN -0.026 nan 8.290 nan 0.000 0.573 71 I N 1.021 121.564 120.570 -0.045 0.000 3.904 71 I HA 0.304 4.473 4.170 -0.002 0.000 0.235 71 I C 2.369 178.447 176.117 -0.065 0.000 1.062 71 I CA 1.396 62.645 61.300 -0.085 0.000 1.574 71 I CB -1.597 36.354 38.000 -0.082 0.000 1.503 71 I HN 0.945 nan 8.210 nan 0.000 0.463 72 G N 1.125 109.903 108.800 -0.037 0.000 2.491 72 G HA2 0.181 4.140 3.960 -0.002 0.000 0.238 72 G HA3 0.181 4.140 3.960 -0.002 0.000 0.238 72 G C 1.074 175.969 174.900 -0.010 0.000 1.277 72 G CA 0.523 45.612 45.100 -0.019 0.000 0.851 72 G HN 0.475 nan 8.290 nan 0.000 0.573 73 S N 0.938 116.642 115.700 0.006 0.000 2.423 73 S HA 0.144 4.613 4.470 -0.002 0.000 0.231 73 S C 2.046 176.660 174.600 0.024 0.000 1.014 73 S CA 1.143 59.356 58.200 0.022 0.000 0.965 73 S CB -0.180 63.078 63.200 0.097 0.000 0.785 73 S HN 2.323 nan 8.310 nan 0.000 0.495 74 G N -0.238 108.575 108.800 0.022 0.000 2.175 74 G HA2 0.192 4.150 3.960 -0.002 0.000 0.244 74 G HA3 0.192 4.150 3.960 -0.002 0.000 0.244 74 G C 0.545 175.461 174.900 0.026 0.000 0.982 74 G CA -0.149 44.963 45.100 0.021 0.000 0.641 74 G HN 1.711 nan 8.290 nan 0.000 0.527 75 G N -1.400 107.420 108.800 0.033 0.000 2.320 75 G HA2 0.613 4.572 3.960 -0.002 0.000 0.296 75 G HA3 0.613 4.572 3.960 -0.002 0.000 0.296 75 G C -0.295 174.625 174.900 0.033 0.000 1.306 75 G CA 0.600 45.720 45.100 0.033 0.000 0.836 75 G HN 1.568 nan 8.290 nan 0.000 0.517 76 S N -1.126 114.591 115.700 0.029 0.000 2.600 76 S HA 0.470 4.939 4.470 -0.002 0.000 0.265 76 S C 1.890 176.505 174.600 0.024 0.000 1.325 76 S CA 0.940 59.151 58.200 0.018 0.000 1.002 76 S CB 0.816 64.018 63.200 0.004 0.000 0.921 76 S HN 1.875 nan 8.310 nan 0.000 0.554 77 G N 0.637 109.436 108.800 -0.002 0.000 2.498 77 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.219 77 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.219 77 G C 0.841 175.666 174.900 -0.125 0.000 1.119 77 G CA 0.632 45.706 45.100 -0.043 0.000 0.766 77 G HN 0.871 nan 8.290 nan 0.000 0.552 78 H N -1.681 117.300 119.070 -0.148 0.000 2.539 78 H HA 0.367 4.922 4.556 -0.002 0.000 0.269 78 H C 1.364 176.635 175.328 -0.096 0.000 0.980 78 H CA 0.143 56.096 56.048 -0.158 0.000 1.152 78 H CB 0.594 30.228 29.762 -0.213 0.000 1.407 78 H HN 0.249 nan 8.280 nan 0.000 0.564 79 V N -1.265 118.669 119.914 0.033 0.000 5.886 79 V HA 0.057 4.176 4.120 -0.002 0.000 0.121 79 V C 1.396 177.507 176.094 0.028 0.000 1.034 79 V CA 0.339 62.653 62.300 0.024 0.000 1.307 79 V CB 0.290 32.128 31.823 0.024 0.000 2.430 79 V HN 0.289 nan 8.190 nan 0.000 0.319 80 S N 0.288 116.007 115.700 0.032 0.000 2.577 80 S HA 0.182 4.650 4.470 -0.002 0.000 0.219 80 S C 1.233 175.864 174.600 0.051 0.000 0.962 80 S CA 0.534 58.755 58.200 0.036 0.000 0.921 80 S CB 0.051 63.265 63.200 0.025 0.000 0.789 80 S HN 0.858 nan 8.310 nan 0.000 0.497 81 G N 0.476 109.318 108.800 0.069 0.000 3.448 81 G HA2 0.181 4.140 3.960 -0.002 0.000 0.261 81 G HA3 0.181 4.140 3.960 -0.002 0.000 0.261 81 G C -0.430 174.587 174.900 0.194 0.000 1.173 81 G CA -0.357 44.802 45.100 0.099 0.000 0.835 81 G HN 0.520 nan 8.290 nan 0.000 0.534 82 Y N 1.997 122.312 120.300 0.026 0.000 2.595 82 Y HA 0.583 5.131 4.550 -0.003 0.000 0.336 82 Y C 0.317 176.253 175.900 0.060 0.000 0.996 82 Y CA -1.811 56.328 58.100 0.065 0.000 1.260 82 Y CB 0.601 39.030 38.460 -0.052 0.000 1.108 82 Y HN 0.011 nan 8.280 nan 0.000 0.509 83 S N 3.642 119.280 115.700 -0.102 0.000 2.580 83 S HA 0.185 4.654 4.470 -0.002 0.000 0.274 83 S C 1.430 175.677 174.600 -0.588 0.000 1.329 83 S CA -0.135 57.796 58.200 -0.447 0.000 1.036 83 S CB 0.623 63.349 63.200 -0.789 0.000 0.919 83 S HN 0.803 nan 8.310 nan 0.000 0.515 84 V N 4.114 123.759 119.914 -0.448 0.000 2.546 84 V HA -0.114 4.004 4.120 -0.002 0.000 0.254 84 V C 1.838 177.710 176.094 -0.370 0.000 1.076 84 V CA 2.048 64.130 62.300 -0.364 0.000 1.087 84 V CB -1.367 30.332 31.823 -0.205 0.000 0.674 84 V HN 0.697 nan 8.190 nan 0.000 0.470 85 V N 0.763 120.375 119.914 -0.503 0.000 2.453 85 V HA -0.198 3.921 4.120 -0.002 0.000 0.247 85 V C 2.485 178.373 176.094 -0.344 0.000 1.048 85 V CA 2.383 64.415 62.300 -0.447 0.000 1.049 85 V CB -1.192 30.244 31.823 -0.645 0.000 0.672 85 V HN 0.632 nan 8.190 nan 0.000 0.457 86 H N -0.172 118.696 119.070 -0.335 0.000 2.293 86 H HA -0.220 4.334 4.556 -0.003 0.000 0.300 86 H C 2.472 177.685 175.328 -0.192 0.000 1.082 86 H CA 1.894 57.804 56.048 -0.230 0.000 1.308 86 H CB 0.001 29.649 29.762 -0.190 0.000 1.375 86 H HN 0.394 nan 8.280 nan 0.000 0.495 87 Q N 0.625 120.258 119.800 -0.279 0.000 2.096 87 Q HA -0.203 4.135 4.340 -0.002 0.000 0.204 87 Q C 2.480 178.451 176.000 -0.050 0.000 0.982 87 Q CA 1.360 57.078 55.803 -0.142 0.000 0.850 87 Q CB -0.130 28.433 28.738 -0.291 0.000 0.901 87 Q HN 0.513 nan 8.270 nan 0.000 0.422 88 A N 0.595 123.355 122.820 -0.100 0.000 1.902 88 A HA -0.174 4.144 4.320 -0.002 0.000 0.217 88 A C 1.961 179.525 177.584 -0.033 0.000 1.181 88 A CA 1.332 53.333 52.037 -0.060 0.000 0.623 88 A CB -0.715 18.236 19.000 -0.082 0.000 0.818 88 A HN 0.496 nan 8.150 nan 0.000 0.443 89 L N 0.193 121.390 121.223 -0.043 0.000 2.017 89 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 89 L C 2.102 178.987 176.870 0.024 0.000 1.073 89 L CA 2.525 57.345 54.840 -0.033 0.000 0.745 89 L CB -0.824 41.203 42.059 -0.053 0.000 0.894 89 L HN 0.525 nan 8.230 nan 0.000 0.432 90 E N -0.309 119.928 120.200 0.062 0.000 2.058 90 E HA -0.269 4.080 4.350 -0.002 0.000 0.194 90 E C 2.051 178.713 176.600 0.103 0.000 0.997 90 E CA 1.828 58.289 56.400 0.102 0.000 0.801 90 E CB -0.203 29.572 29.700 0.125 0.000 0.746 90 E HN 0.645 nan 8.360 nan 0.000 0.450 91 E N 0.633 120.882 120.200 0.080 0.000 2.110 91 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 91 E C 2.004 178.657 176.600 0.090 0.000 0.988 91 E CA 1.058 57.506 56.400 0.081 0.000 0.804 91 E CB -0.050 29.683 29.700 0.054 0.000 0.745 91 E HN 0.320 nan 8.360 nan 0.000 0.458 92 E N 0.562 120.802 120.200 0.066 0.000 2.150 92 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 92 E C 2.125 178.815 176.600 0.150 0.000 0.985 92 E CA 0.586 57.026 56.400 0.066 0.000 0.814 92 E CB 0.020 29.715 29.700 -0.008 0.000 0.752 92 E HN 0.225 nan 8.360 nan 0.000 0.466 93 L N 0.500 121.831 121.223 0.180 0.000 2.072 93 L HA -0.111 4.228 4.340 -0.002 0.000 0.205 93 L C 2.567 179.643 176.870 0.343 0.000 1.079 93 L CA 0.915 55.959 54.840 0.340 0.000 0.752 93 L CB -0.387 41.851 42.059 0.298 0.000 0.906 93 L HN 0.135 nan 8.230 nan 0.000 0.436 94 A N -0.489 122.472 122.820 0.236 0.000 1.902 94 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 94 A C 2.326 180.055 177.584 0.241 0.000 1.181 94 A CA 1.737 53.913 52.037 0.232 0.000 0.623 94 A CB -0.481 18.630 19.000 0.184 0.000 0.818 94 A HN 0.412 nan 8.150 nan 0.000 0.443 95 E N -1.154 119.171 120.200 0.209 0.000 2.047 95 E HA -0.230 4.119 4.350 -0.002 0.000 0.191 95 E C 1.849 178.580 176.600 0.218 0.000 0.987 95 E CA 1.552 58.061 56.400 0.183 0.000 0.799 95 E CB -0.377 29.408 29.700 0.141 0.000 0.752 95 E HN 0.731 nan 8.360 nan 0.000 0.449 96 W N 1.489 122.806 121.300 0.029 0.000 2.318 96 W HA -0.188 4.471 4.660 -0.002 0.000 0.313 96 W C 1.913 178.398 176.519 -0.057 0.000 1.221 96 W CA 1.674 58.998 57.345 -0.036 0.000 1.266 96 W CB -0.594 28.865 29.460 -0.001 0.000 1.150 96 W HN 0.068 nan 8.180 nan 0.000 0.496 97 L N 0.049 121.290 121.223 0.030 0.000 2.585 97 L HA 0.306 4.645 4.340 -0.002 0.000 0.226 97 L C 1.656 178.710 176.870 0.307 0.000 1.113 97 L CA 0.626 55.439 54.840 -0.045 0.000 0.876 97 L CB -0.775 41.286 42.059 0.004 0.000 1.072 97 L HN 0.231 nan 8.230 nan 0.000 0.468 98 G N -0.645 108.324 108.800 0.280 0.000 2.171 98 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.238 98 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.238 98 G C -0.331 174.594 174.900 0.043 0.000 1.039 98 G CA -0.357 44.873 45.100 0.216 0.000 0.759 98 G HN 0.199 nan 8.290 nan 0.000 0.501 99 Y N -0.752 119.596 120.300 0.079 0.000 2.602 99 Y HA 0.667 5.216 4.550 -0.002 0.000 0.330 99 Y C 1.610 177.540 175.900 0.050 0.000 1.114 99 Y CA -0.047 58.082 58.100 0.048 0.000 1.182 99 Y CB 1.647 40.131 38.460 0.040 0.000 1.305 99 Y HN 0.116 nan 8.280 nan 0.000 0.502 100 S N 0.570 116.388 115.700 0.197 0.000 2.371 100 S HA 0.103 4.572 4.470 -0.002 0.000 0.224 100 S C 0.447 175.130 174.600 0.138 0.000 1.029 100 S CA 0.907 59.183 58.200 0.125 0.000 0.978 100 S CB 0.051 63.301 63.200 0.083 0.000 0.833 100 S HN 0.483 nan 8.310 nan 0.000 0.466 101 R N 0.173 120.768 120.500 0.159 0.000 2.795 101 R HA 0.759 5.097 4.340 -0.002 0.000 0.275 101 R C -1.149 175.217 176.300 0.111 0.000 0.981 101 R CA -0.385 55.786 56.100 0.118 0.000 0.917 101 R CB 1.572 31.926 30.300 0.091 0.000 1.202 101 R HN 0.247 nan 8.270 nan 0.000 0.469 102 A N 2.402 125.281 122.820 0.098 0.000 2.386 102 A HA 0.789 5.107 4.320 -0.002 0.000 0.311 102 A C -1.112 176.519 177.584 0.079 0.000 1.068 102 A CA -0.666 51.424 52.037 0.088 0.000 0.743 102 A CB 1.320 20.392 19.000 0.119 0.000 1.258 102 A HN 0.504 nan 8.150 nan 0.000 0.429 103 L N 2.500 123.773 121.223 0.082 0.000 2.356 103 L HA 0.448 4.787 4.340 -0.002 0.000 0.277 103 L C -0.686 176.188 176.870 0.007 0.000 0.996 103 L CA -0.450 54.394 54.840 0.007 0.000 0.822 103 L CB 1.713 43.756 42.059 -0.027 0.000 1.256 103 L HN 0.615 nan 8.230 nan 0.000 0.413 104 L N 2.869 124.044 121.223 -0.080 0.000 2.397 104 L HA 0.428 4.767 4.340 -0.002 0.000 0.271 104 L C -0.791 175.897 176.870 -0.303 0.000 1.148 104 L CA 0.129 54.945 54.840 -0.040 0.000 0.825 104 L CB 0.473 42.516 42.059 -0.026 0.000 1.117 104 L HN 0.372 nan 8.230 nan 0.000 0.456 105 F N 1.299 121.238 119.950 -0.019 0.000 2.603 105 F HA 0.305 4.831 4.527 -0.003 0.000 0.317 105 F C 0.687 176.466 175.800 -0.036 0.000 1.066 105 F CA -0.611 57.356 58.000 -0.055 0.000 0.941 105 F CB 1.619 40.553 39.000 -0.110 0.000 1.291 105 F HN 0.209 nan 8.300 nan 0.000 0.472 106 I N 0.989 121.650 120.570 0.152 0.000 2.928 106 I HA 0.021 4.189 4.170 -0.002 0.000 0.266 106 I C 0.475 176.640 176.117 0.080 0.000 1.234 106 I CA 0.852 62.212 61.300 0.099 0.000 1.483 106 I CB -0.537 37.516 38.000 0.088 0.000 1.097 106 I HN 0.459 nan 8.210 nan 0.000 0.455 107 S N -2.649 113.082 115.700 0.053 0.000 2.587 107 S HA 0.548 5.017 4.470 -0.002 0.000 0.269 107 S C 0.666 175.221 174.600 -0.074 0.000 1.154 107 S CA -0.370 57.830 58.200 0.001 0.000 0.824 107 S CB 0.695 63.910 63.200 0.026 0.000 1.118 107 S HN 0.050 nan 8.310 nan 0.000 0.462 108 G N 0.411 109.140 108.800 -0.118 0.000 2.403 108 G HA2 0.006 3.965 3.960 -0.002 0.000 0.216 108 G HA3 0.006 3.965 3.960 -0.002 0.000 0.216 108 G C 1.003 175.803 174.900 -0.168 0.000 1.154 108 G CA 0.517 45.486 45.100 -0.218 0.000 0.784 108 G HN 0.647 nan 8.290 nan 0.000 0.538 109 F N 2.178 122.022 119.950 -0.177 0.000 2.069 109 F HA -0.065 4.461 4.527 -0.002 0.000 0.298 109 F C 2.922 178.625 175.800 -0.161 0.000 1.113 109 F CA 1.611 59.552 58.000 -0.097 0.000 1.214 109 F CB -0.017 38.980 39.000 -0.005 0.000 0.978 109 F HN 0.235 nan 8.300 nan 0.000 0.474 110 A N 0.147 122.990 122.820 0.038 0.000 1.908 110 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 110 A C 2.326 179.572 177.584 -0.563 0.000 1.181 110 A CA 1.922 53.710 52.037 -0.415 0.000 0.627 110 A CB -1.536 17.066 19.000 -0.663 0.000 0.818 110 A HN 0.507 nan 8.150 nan 0.000 0.445 111 A N -0.001 122.418 122.820 -0.667 0.000 1.902 111 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 111 A C 1.986 179.157 177.584 -0.688 0.000 1.181 111 A CA 1.789 53.084 52.037 -1.237 0.000 0.623 111 A CB -0.612 17.777 19.000 -1.018 0.000 0.818 111 A HN 0.538 nan 8.150 nan 0.000 0.443 112 N N 0.006 118.448 118.700 -0.431 0.000 2.058 112 N HA -0.153 4.585 4.740 -0.002 0.000 0.191 112 N C 1.949 177.333 175.510 -0.210 0.000 1.037 112 N CA 1.622 54.495 53.050 -0.294 0.000 0.848 112 N CB -0.479 37.837 38.487 -0.285 0.000 1.021 112 N HN 0.600 nan 8.380 nan 0.000 0.422 113 Q N 0.220 119.907 119.800 -0.188 0.000 2.124 113 Q HA -0.001 4.337 4.340 -0.002 0.000 0.202 113 Q C 2.014 178.039 176.000 0.041 0.000 0.977 113 Q CA 1.328 57.105 55.803 -0.044 0.000 0.850 113 Q CB -0.154 28.627 28.738 0.071 0.000 0.901 113 Q HN 0.382 nan 8.270 nan 0.000 0.429 114 A N 0.578 123.413 122.820 0.025 0.000 1.873 114 A HA -0.120 4.199 4.320 -0.002 0.000 0.215 114 A C 2.394 180.031 177.584 0.088 0.000 1.186 114 A CA 1.281 53.396 52.037 0.130 0.000 0.616 114 A CB -0.713 18.387 19.000 0.167 0.000 0.823 114 A HN 0.189 nan 8.150 nan 0.000 0.442 115 V N 0.080 119.977 119.914 -0.027 0.000 2.287 115 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 115 V C 2.430 178.573 176.094 0.081 0.000 1.053 115 V CA 2.221 64.547 62.300 0.043 0.000 1.027 115 V CB -0.667 31.133 31.823 -0.038 0.000 0.646 115 V HN 0.566 nan 8.190 nan 0.000 0.447 116 I N 0.161 120.751 120.570 0.034 0.000 2.252 116 I HA -0.190 3.979 4.170 -0.002 0.000 0.245 116 I C 2.602 178.761 176.117 0.071 0.000 1.102 116 I CA 1.360 62.687 61.300 0.044 0.000 1.385 116 I CB -0.505 37.500 38.000 0.009 0.000 1.064 116 I HN 0.265 nan 8.210 nan 0.000 0.414 117 A N 0.527 123.395 122.820 0.080 0.000 1.933 117 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 117 A C 2.472 180.126 177.584 0.117 0.000 1.175 117 A CA 1.863 53.955 52.037 0.090 0.000 0.628 117 A CB -0.765 18.295 19.000 0.100 0.000 0.814 117 A HN 0.427 nan 8.150 nan 0.000 0.444 118 A N -1.480 121.441 122.820 0.168 0.000 1.970 118 A HA 0.143 4.461 4.320 -0.002 0.000 0.216 118 A C 2.146 179.914 177.584 0.307 0.000 1.170 118 A CA 1.550 53.730 52.037 0.237 0.000 0.645 118 A CB -0.298 18.892 19.000 0.318 0.000 0.816 118 A HN 0.498 nan 8.150 nan 0.000 0.447 119 M N -1.175 118.569 119.600 0.241 0.000 2.534 119 M HA 0.216 4.695 4.480 -0.002 0.000 0.263 119 M C -0.372 175.975 176.300 0.079 0.000 1.152 119 M CA 0.295 55.710 55.300 0.192 0.000 1.145 119 M CB 0.283 32.963 32.600 0.133 0.000 1.333 119 M HN 0.170 nan 8.290 nan 0.000 0.477 120 M N 0.947 120.586 119.600 0.064 0.000 2.108 120 M HA 0.433 4.912 4.480 -0.002 0.000 0.354 120 M C -0.099 176.210 176.300 0.015 0.000 1.229 120 M CA -0.456 54.859 55.300 0.025 0.000 1.081 120 M CB 0.074 32.690 32.600 0.027 0.000 1.606 120 M HN -0.002 nan 8.290 nan 0.000 0.467 121 A N 3.847 126.664 122.820 -0.006 0.000 2.282 121 A HA 0.609 4.928 4.320 -0.002 0.000 0.324 121 A C 0.977 178.554 177.584 -0.012 0.000 1.119 121 A CA -0.628 51.403 52.037 -0.011 0.000 0.880 121 A CB 0.881 19.865 19.000 -0.026 0.000 1.294 121 A HN 0.870 nan 8.150 nan 0.000 0.493 122 K N -0.292 120.101 120.400 -0.011 0.000 2.211 122 K HA -0.148 4.171 4.320 -0.002 0.000 0.204 122 K C 0.629 177.221 176.600 -0.013 0.000 1.047 122 K CA 2.193 58.475 56.287 -0.009 0.000 0.935 122 K CB -0.142 32.353 32.500 -0.008 0.000 0.728 122 K HN 0.577 nan 8.250 nan 0.000 0.452 123 E N 1.105 121.294 120.200 -0.019 0.000 2.427 123 E HA 0.016 4.365 4.350 -0.002 0.000 0.196 123 E C -0.181 176.404 176.600 -0.025 0.000 1.028 123 E CA 0.478 56.864 56.400 -0.022 0.000 0.864 123 E CB 0.073 29.756 29.700 -0.028 0.000 0.813 123 E HN 0.361 nan 8.360 nan 0.000 0.514 124 D N -0.052 120.333 120.400 -0.025 0.000 2.466 124 D HA 0.292 4.931 4.640 -0.002 0.000 0.262 124 D C -0.187 176.102 176.300 -0.018 0.000 1.177 124 D CA -0.412 53.570 54.000 -0.030 0.000 1.035 124 D CB 0.904 41.682 40.800 -0.036 0.000 1.105 124 D HN -0.147 nan 8.370 nan 0.000 0.551 125 R N 0.305 120.795 120.500 -0.017 0.000 2.628 125 R HA 0.533 4.872 4.340 -0.002 0.000 0.288 125 R C -1.128 175.175 176.300 0.005 0.000 0.980 125 R CA -0.581 55.516 56.100 -0.006 0.000 0.891 125 R CB 1.031 31.325 30.300 -0.011 0.000 1.188 125 R HN 0.358 nan 8.270 nan 0.000 0.450 126 I N 3.191 123.771 120.570 0.017 0.000 2.336 126 I HA 0.384 4.552 4.170 -0.002 0.000 0.292 126 I C -0.143 176.006 176.117 0.052 0.000 0.991 126 I CA -0.652 60.669 61.300 0.035 0.000 1.227 126 I CB 1.946 39.965 38.000 0.032 0.000 1.366 126 I HN 0.642 nan 8.210 nan 0.000 0.466 127 A N 5.895 128.764 122.820 0.082 0.000 2.256 127 A HA 0.838 5.156 4.320 -0.002 0.000 0.317 127 A C -0.285 177.473 177.584 0.291 0.000 1.318 127 A CA -0.399 51.727 52.037 0.148 0.000 0.894 127 A CB 0.654 19.701 19.000 0.079 0.000 1.165 127 A HN 0.769 nan 8.150 nan 0.000 0.525 128 A N 2.420 125.364 122.820 0.206 0.000 2.365 128 A HA 0.619 4.937 4.320 -0.002 0.000 0.318 128 A C -0.207 177.163 177.584 -0.356 0.000 1.091 128 A CA -0.605 51.473 52.037 0.067 0.000 0.763 128 A CB 0.650 19.655 19.000 0.007 0.000 1.248 128 A HN 0.800 nan 8.150 nan 0.000 0.442 129 D N 0.876 120.919 120.400 -0.595 0.000 2.488 129 D HA -0.040 4.599 4.640 -0.002 0.000 0.238 129 D C 1.133 177.212 176.300 -0.368 0.000 1.138 129 D CA 0.208 53.666 54.000 -0.905 0.000 0.873 129 D CB 0.585 41.258 40.800 -0.212 0.000 1.183 129 D HN 0.646 nan 8.370 nan 0.000 0.458 130 R N 3.132 123.433 120.500 -0.332 0.000 2.193 130 R HA -0.085 4.253 4.340 -0.002 0.000 0.229 130 R C 1.350 177.610 176.300 -0.067 0.000 1.110 130 R CA 0.806 56.820 56.100 -0.142 0.000 0.988 130 R CB 0.083 30.328 30.300 -0.092 0.000 0.871 130 R HN 0.538 nan 8.270 nan 0.000 0.458 131 L N 0.730 121.938 121.223 -0.026 0.000 2.653 131 L HA 0.184 4.523 4.340 -0.002 0.000 0.231 131 L C 0.258 177.261 176.870 0.222 0.000 1.153 131 L CA -0.428 54.424 54.840 0.020 0.000 0.933 131 L CB 0.541 42.474 42.059 -0.209 0.000 1.175 131 L HN -0.019 nan 8.230 nan 0.000 0.473 132 S N -0.677 115.139 115.700 0.193 0.000 2.569 132 S HA -0.044 4.425 4.470 -0.002 0.000 0.274 132 S C 0.421 175.095 174.600 0.122 0.000 1.353 132 S CA -0.245 58.055 58.200 0.167 0.000 1.023 132 S CB 0.227 63.465 63.200 0.063 0.000 0.876 132 S HN 0.289 nan 8.310 nan 0.000 0.540 133 H N 0.983 120.058 119.070 0.007 0.000 2.972 133 H HA 0.032 4.587 4.556 -0.002 0.000 0.343 133 H C 1.381 176.681 175.328 -0.048 0.000 1.054 133 H CA 0.376 56.418 56.048 -0.010 0.000 1.412 133 H CB 0.492 30.223 29.762 -0.052 0.000 1.385 133 H HN 0.736 nan 8.280 nan 0.000 0.600 134 A N 3.631 126.153 122.820 -0.496 0.000 1.948 134 A HA -0.249 4.070 4.320 -0.002 0.000 0.220 134 A C 2.535 179.967 177.584 -0.253 0.000 1.177 134 A CA 2.040 53.906 52.037 -0.286 0.000 0.636 134 A CB -0.863 18.001 19.000 -0.226 0.000 0.815 134 A HN 0.844 nan 8.150 nan 0.000 0.449 135 S N 0.064 115.542 115.700 -0.371 0.000 2.370 135 S HA -0.163 4.305 4.470 -0.002 0.000 0.226 135 S C 1.876 176.257 174.600 -0.365 0.000 1.033 135 S CA 1.599 59.352 58.200 -0.744 0.000 1.011 135 S CB -0.761 61.782 63.200 -1.095 0.000 0.852 135 S HN 0.461 nan 8.310 nan 0.000 0.457 136 L N 0.691 121.812 121.223 -0.170 0.000 2.005 136 L HA 0.009 4.348 4.340 -0.002 0.000 0.207 136 L C 2.778 179.601 176.870 -0.079 0.000 1.072 136 L CA 1.249 56.025 54.840 -0.107 0.000 0.744 136 L CB -0.574 41.455 42.059 -0.051 0.000 0.895 136 L HN 0.299 nan 8.230 nan 0.000 0.433 137 L N -0.544 120.638 121.223 -0.068 0.000 2.056 137 L HA -0.223 4.116 4.340 -0.002 0.000 0.207 137 L C 2.599 179.446 176.870 -0.038 0.000 1.078 137 L CA 1.307 56.121 54.840 -0.044 0.000 0.749 137 L CB -0.567 41.469 42.059 -0.038 0.000 0.901 137 L HN 0.372 nan 8.230 nan 0.000 0.433 138 E N 0.567 120.737 120.200 -0.050 0.000 2.033 138 E HA -0.303 4.045 4.350 -0.002 0.000 0.199 138 E C 2.200 178.794 176.600 -0.009 0.000 1.011 138 E CA 1.649 58.041 56.400 -0.014 0.000 0.815 138 E CB -0.057 29.653 29.700 0.016 0.000 0.755 138 E HN 0.442 nan 8.360 nan 0.000 0.451 139 A N 1.041 123.836 122.820 -0.041 0.000 1.908 139 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 139 A C 2.394 179.975 177.584 -0.005 0.000 1.181 139 A CA 2.205 54.231 52.037 -0.018 0.000 0.627 139 A CB -0.882 18.089 19.000 -0.049 0.000 0.818 139 A HN 0.456 nan 8.150 nan 0.000 0.445 140 A N -1.272 121.539 122.820 -0.015 0.000 1.969 140 A HA -0.033 4.286 4.320 -0.002 0.000 0.218 140 A C 2.422 180.009 177.584 0.005 0.000 1.169 140 A CA 1.998 54.034 52.037 -0.002 0.000 0.635 140 A CB -0.728 18.270 19.000 -0.003 0.000 0.810 140 A HN 0.508 nan 8.150 nan 0.000 0.445 141 S N -0.479 115.223 115.700 0.004 0.000 2.357 141 S HA -0.027 4.442 4.470 -0.002 0.000 0.221 141 S C 1.892 176.501 174.600 0.014 0.000 1.031 141 S CA 1.187 59.392 58.200 0.009 0.000 0.982 141 S CB -0.407 62.798 63.200 0.008 0.000 0.853 141 S HN 0.515 nan 8.310 nan 0.000 0.458 142 L N 1.181 122.415 121.223 0.019 0.000 2.131 142 L HA 0.011 4.350 4.340 -0.002 0.000 0.210 142 L C 1.548 178.431 176.870 0.022 0.000 1.092 142 L CA 0.279 55.134 54.840 0.024 0.000 0.759 142 L CB -0.705 41.374 42.059 0.034 0.000 0.903 142 L HN 0.236 nan 8.230 nan 0.000 0.435 143 S N 0.297 116.009 115.700 0.020 0.000 2.571 143 S HA -0.033 4.435 4.470 -0.002 0.000 0.298 143 S C -1.067 173.542 174.600 0.015 0.000 1.280 143 S CA -0.952 57.260 58.200 0.020 0.000 1.052 143 S CB 0.592 63.803 63.200 0.018 0.000 0.799 143 S HN 0.081 nan 8.310 nan 0.000 0.501 144 P HA 0.010 nan 4.420 nan 0.000 0.229 144 P C 0.453 177.755 177.300 0.005 0.000 1.160 144 P CA 0.296 63.400 63.100 0.007 0.000 0.777 144 P CB -0.329 31.373 31.700 0.004 0.000 0.814 145 S N -0.451 115.253 115.700 0.005 0.000 2.608 145 S HA 0.079 4.547 4.470 -0.002 0.000 0.261 145 S C 0.299 174.901 174.600 0.004 0.000 1.314 145 S CA -0.676 57.525 58.200 0.002 0.000 0.992 145 S CB 0.471 63.673 63.200 0.002 0.000 0.935 145 S HN 0.150 nan 8.310 nan 0.000 0.564 146 Q N 0.291 120.092 119.800 0.002 0.000 2.288 146 Q HA 0.437 4.776 4.340 -0.002 0.000 0.254 146 Q C -1.253 174.752 176.000 0.009 0.000 0.932 146 Q CA -0.826 54.980 55.803 0.005 0.000 0.902 146 Q CB 0.871 29.610 28.738 0.002 0.000 1.203 146 Q HN 0.698 nan 8.270 nan 0.000 0.415 147 L N 4.586 125.815 121.223 0.011 0.000 2.287 147 L HA 0.526 4.864 4.340 -0.002 0.000 0.287 147 L C -1.380 175.501 176.870 0.018 0.000 1.022 147 L CA -0.174 54.675 54.840 0.015 0.000 0.814 147 L CB 1.240 43.306 42.059 0.011 0.000 1.217 147 L HN 0.606 nan 8.230 nan 0.000 0.420 148 R N 4.638 125.153 120.500 0.024 0.000 2.562 148 R HA 0.551 4.889 4.340 -0.002 0.000 0.298 148 R C -0.769 175.550 176.300 0.032 0.000 0.961 148 R CA -0.723 55.394 56.100 0.027 0.000 0.881 148 R CB 1.937 32.250 30.300 0.023 0.000 1.159 148 R HN 0.683 nan 8.270 nan 0.000 0.450 149 R N 2.077 122.583 120.500 0.010 0.000 2.407 149 R HA 0.409 4.748 4.340 -0.002 0.000 0.303 149 R C -0.327 175.929 176.300 -0.074 0.000 0.981 149 R CA -0.519 55.559 56.100 -0.037 0.000 0.905 149 R CB 1.023 31.295 30.300 -0.048 0.000 1.099 149 R HN 0.456 nan 8.270 nan 0.000 0.459 150 F N 0.228 120.047 119.950 -0.219 0.000 2.425 150 F HA 0.703 5.229 4.527 -0.002 0.000 0.331 150 F C 0.350 176.101 175.800 -0.083 0.000 1.085 150 F CA -1.587 56.147 58.000 -0.445 0.000 1.028 150 F CB 0.810 39.555 39.000 -0.424 0.000 1.177 150 F HN 0.472 nan 8.300 nan 0.000 0.487 151 A N 1.296 124.288 122.820 0.286 0.000 2.561 151 A HA -0.010 4.309 4.320 -0.002 0.000 0.234 151 A C -0.067 177.588 177.584 0.119 0.000 1.055 151 A CA -0.190 51.983 52.037 0.226 0.000 0.756 151 A CB -0.593 18.586 19.000 0.300 0.000 0.986 151 A HN 0.940 nan 8.150 nan 0.000 0.505 152 H N 2.136 121.158 119.070 -0.079 0.000 3.231 152 H HA -0.057 4.498 4.556 -0.002 0.000 0.280 152 H C 0.846 176.142 175.328 -0.054 0.000 0.901 152 H CA 1.898 57.837 56.048 -0.181 0.000 1.414 152 H CB -0.224 29.398 29.762 -0.234 0.000 1.433 152 H HN 0.789 nan 8.280 nan 0.000 0.549 153 N N 2.165 120.577 118.700 -0.480 0.000 2.708 153 N HA -0.256 4.483 4.740 -0.002 0.000 0.251 153 N C -0.943 174.590 175.510 0.039 0.000 1.123 153 N CA 1.425 54.342 53.050 -0.221 0.000 0.739 153 N CB -0.929 37.277 38.487 -0.468 0.000 1.113 153 N HN 0.706 nan 8.380 nan 0.000 0.561 154 D N 0.473 120.995 120.400 0.202 0.000 2.428 154 D HA 0.316 4.955 4.640 -0.002 0.000 0.221 154 D C 1.161 177.536 176.300 0.124 0.000 1.123 154 D CA -0.341 53.764 54.000 0.175 0.000 0.869 154 D CB 0.728 41.670 40.800 0.235 0.000 1.032 154 D HN -0.079 nan 8.370 nan 0.000 0.506 155 V N 3.222 123.149 119.914 0.021 0.000 2.871 155 V HA -0.142 3.977 4.120 -0.002 0.000 0.256 155 V C 2.328 178.388 176.094 -0.057 0.000 1.082 155 V CA 1.408 63.660 62.300 -0.080 0.000 1.105 155 V CB -0.451 31.340 31.823 -0.054 0.000 0.713 155 V HN 0.543 nan 8.190 nan 0.000 0.473 156 T N -0.817 113.743 114.554 0.010 0.000 2.708 156 T HA -0.237 4.112 4.350 -0.002 0.000 0.266 156 T C 1.977 176.719 174.700 0.071 0.000 1.037 156 T CA 1.995 64.111 62.100 0.028 0.000 1.146 156 T CB -0.360 68.528 68.868 0.034 0.000 0.865 156 T HN 0.532 nan 8.240 nan 0.000 0.435 157 H N 1.044 120.103 119.070 -0.019 0.000 2.357 157 H HA 0.058 4.613 4.556 -0.002 0.000 0.301 157 H C 2.114 177.406 175.328 -0.061 0.000 1.082 157 H CA 0.994 57.046 56.048 0.005 0.000 1.342 157 H CB -0.768 29.047 29.762 0.089 0.000 1.389 157 H HN 0.210 nan 8.280 nan 0.000 0.511 158 L N 0.741 121.846 121.223 -0.196 0.000 1.989 158 L HA -0.099 4.240 4.340 -0.002 0.000 0.211 158 L C 2.534 179.228 176.870 -0.293 0.000 1.071 158 L CA 2.303 56.838 54.840 -0.508 0.000 0.749 158 L CB -1.415 40.089 42.059 -0.925 0.000 0.890 158 L HN 0.300 nan 8.230 nan 0.000 0.431 159 A N -0.627 122.078 122.820 -0.191 0.000 1.940 159 A HA -0.246 4.073 4.320 -0.002 0.000 0.219 159 A C 2.462 179.942 177.584 -0.173 0.000 1.176 159 A CA 1.933 53.874 52.037 -0.160 0.000 0.631 159 A CB -0.605 18.376 19.000 -0.033 0.000 0.814 159 A HN 0.536 nan 8.150 nan 0.000 0.446 160 R N -0.762 119.702 120.500 -0.060 0.000 2.092 160 R HA 0.023 4.362 4.340 -0.002 0.000 0.231 160 R C 2.023 178.293 176.300 -0.050 0.000 1.119 160 R CA 1.166 57.256 56.100 -0.017 0.000 0.970 160 R CB -0.378 29.966 30.300 0.074 0.000 0.864 160 R HN 0.533 nan 8.270 nan 0.000 0.440 161 L N 0.448 121.630 121.223 -0.068 0.000 2.027 161 L HA -0.175 4.163 4.340 -0.002 0.000 0.206 161 L C 2.311 179.092 176.870 -0.149 0.000 1.074 161 L CA 1.233 56.026 54.840 -0.079 0.000 0.745 161 L CB -0.414 41.589 42.059 -0.093 0.000 0.898 161 L HN 0.230 nan 8.230 nan 0.000 0.433 162 L N -0.338 120.718 121.223 -0.278 0.000 2.141 162 L HA -0.134 4.204 4.340 -0.002 0.000 0.209 162 L C 2.712 179.300 176.870 -0.470 0.000 1.094 162 L CA 0.885 55.485 54.840 -0.399 0.000 0.763 162 L CB -0.564 41.141 42.059 -0.589 0.000 0.908 162 L HN 0.226 nan 8.230 nan 0.000 0.437 163 A N -1.048 121.495 122.820 -0.462 0.000 2.067 163 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 163 A C 1.505 179.076 177.584 -0.022 0.000 1.156 163 A CA 0.417 52.367 52.037 -0.145 0.000 0.683 163 A CB -0.238 18.757 19.000 -0.008 0.000 0.808 163 A HN 0.298 nan 8.150 nan 0.000 0.455 164 S N 0.979 116.650 115.700 -0.048 0.000 2.549 164 S HA 0.324 4.793 4.470 -0.002 0.000 0.283 164 S C -2.553 172.044 174.600 -0.005 0.000 1.320 164 S CA -1.228 56.963 58.200 -0.014 0.000 1.058 164 S CB 0.048 63.239 63.200 -0.014 0.000 0.882 164 S HN 0.184 nan 8.310 nan 0.000 0.498 165 P HA 0.096 nan 4.420 nan 0.000 0.262 165 P C -1.038 176.260 177.300 -0.003 0.000 1.182 165 P CA -0.079 63.024 63.100 0.005 0.000 0.761 165 P CB 0.220 31.923 31.700 0.004 0.000 0.795 166 C N 6.583 125.880 119.300 -0.005 0.000 2.431 166 C HA 0.444 4.903 4.460 -0.002 0.000 0.321 166 C C -1.219 173.762 174.990 -0.016 0.000 1.202 166 C CA -1.677 57.333 59.018 -0.012 0.000 1.398 166 C CB 0.763 28.493 27.740 -0.017 0.000 2.047 166 C HN 0.594 nan 8.230 nan 0.000 0.465 167 P HA 0.191 nan 4.420 nan 0.000 0.237 167 P C 0.634 177.916 177.300 -0.030 0.000 1.178 167 P CA 0.945 64.033 63.100 -0.020 0.000 0.766 167 P CB 0.280 31.970 31.700 -0.017 0.000 0.876 168 G N -1.157 107.621 108.800 -0.037 0.000 3.187 168 G HA2 0.355 4.313 3.960 -0.002 0.000 0.175 168 G HA3 0.355 4.313 3.960 -0.002 0.000 0.175 168 G C -1.073 173.785 174.900 -0.070 0.000 1.112 168 G CA -0.240 44.828 45.100 -0.054 0.000 0.821 168 G HN -0.112 nan 8.290 nan 0.000 0.636 169 Q N 0.251 119.995 119.800 -0.092 0.000 2.215 169 Q HA 0.530 4.869 4.340 -0.002 0.000 0.256 169 Q C -0.782 175.165 176.000 -0.089 0.000 0.972 169 Q CA -0.275 55.453 55.803 -0.125 0.000 0.889 169 Q CB 1.868 30.482 28.738 -0.206 0.000 1.281 169 Q HN 0.526 nan 8.270 nan 0.000 0.456 170 Q N 0.953 120.702 119.800 -0.084 0.000 2.340 170 Q HA 0.554 4.893 4.340 -0.002 0.000 0.268 170 Q C -0.958 175.040 176.000 -0.003 0.000 1.031 170 Q CA -0.713 55.069 55.803 -0.036 0.000 0.804 170 Q CB 2.255 30.979 28.738 -0.023 0.000 1.286 170 Q HN 0.375 nan 8.270 nan 0.000 0.448 171 M N 2.811 122.428 119.600 0.028 0.000 2.167 171 M HA 0.334 4.812 4.480 -0.002 0.000 0.333 171 M C -1.613 174.739 176.300 0.086 0.000 1.030 171 M CA -0.612 54.737 55.300 0.082 0.000 0.963 171 M CB 1.434 34.083 32.600 0.081 0.000 1.589 171 M HN 0.346 nan 8.290 nan 0.000 0.431 172 V N 5.771 125.747 119.914 0.103 0.000 2.509 172 V HA 0.692 4.810 4.120 -0.002 0.000 0.284 172 V C -0.474 175.700 176.094 0.134 0.000 1.047 172 V CA -0.606 61.761 62.300 0.112 0.000 0.952 172 V CB 1.266 33.131 31.823 0.070 0.000 0.988 172 V HN 0.747 nan 8.190 nan 0.000 0.469 173 V N 2.133 122.153 119.914 0.176 0.000 2.709 173 V HA 0.961 5.080 4.120 -0.002 0.000 0.308 173 V C -0.653 175.538 176.094 0.163 0.000 1.062 173 V CA 0.103 62.478 62.300 0.126 0.000 0.901 173 V CB 1.917 33.778 31.823 0.065 0.000 1.003 173 V HN 0.956 nan 8.190 nan 0.000 0.425 174 T N 2.941 117.553 114.554 0.097 0.000 2.731 174 T HA 0.516 4.865 4.350 -0.002 0.000 0.300 174 T C -1.337 173.287 174.700 -0.127 0.000 1.283 174 T CA -0.450 61.699 62.100 0.082 0.000 1.005 174 T CB 2.201 71.215 68.868 0.243 0.000 1.420 174 T HN 0.955 nan 8.240 nan 0.000 0.503 175 E N -0.237 119.696 120.200 -0.445 0.000 2.207 175 E HA 0.499 4.848 4.350 -0.002 0.000 0.270 175 E C 0.821 177.190 176.600 -0.385 0.000 0.927 175 E CA -0.639 55.420 56.400 -0.567 0.000 0.799 175 E CB 1.551 30.639 29.700 -1.020 0.000 1.172 175 E HN 0.759 nan 8.360 nan 0.000 0.404 176 G N 1.206 109.895 108.800 -0.186 0.000 2.408 176 G HA2 -0.039 3.919 3.960 -0.002 0.000 0.215 176 G HA3 -0.039 3.919 3.960 -0.002 0.000 0.215 176 G C 0.308 175.202 174.900 -0.010 0.000 1.156 176 G CA 0.387 45.453 45.100 -0.057 0.000 0.793 176 G HN 0.289 nan 8.290 nan 0.000 0.535 177 V N 1.032 120.934 119.914 -0.020 0.000 2.482 177 V HA 0.447 4.566 4.120 -0.002 0.000 0.295 177 V C -1.048 175.088 176.094 0.069 0.000 1.026 177 V CA -1.133 61.219 62.300 0.086 0.000 0.856 177 V CB 1.488 33.381 31.823 0.117 0.000 1.001 177 V HN 0.130 nan 8.190 nan 0.000 0.424 178 F N 2.136 122.150 119.950 0.107 0.000 2.418 178 F HA 0.205 4.731 4.527 -0.002 0.000 0.341 178 F C 1.903 177.697 175.800 -0.011 0.000 1.120 178 F CA 0.540 58.599 58.000 0.098 0.000 1.232 178 F CB 1.432 40.495 39.000 0.106 0.000 1.175 178 F HN 0.508 nan 8.300 nan 0.000 0.569 179 S N 2.280 118.080 115.700 0.167 0.000 2.368 179 S HA -0.236 4.233 4.470 -0.002 0.000 0.225 179 S C 1.975 176.555 174.600 -0.034 0.000 1.030 179 S CA 1.643 59.821 58.200 -0.037 0.000 0.999 179 S CB -0.276 63.046 63.200 0.204 0.000 0.844 179 S HN 0.796 nan 8.310 nan 0.000 0.459 180 M N 0.901 120.533 119.600 0.054 0.000 2.171 180 M HA 0.067 4.546 4.480 -0.002 0.000 0.260 180 M C 0.718 177.011 176.300 -0.011 0.000 1.087 180 M CA 1.692 56.997 55.300 0.008 0.000 1.154 180 M CB -0.026 32.568 32.600 -0.010 0.000 1.331 180 M HN -0.106 nan 8.290 nan 0.000 0.431 181 D N -0.136 120.260 120.400 -0.005 0.000 2.360 181 D HA 0.258 4.897 4.640 -0.002 0.000 0.210 181 D C 1.192 177.506 176.300 0.024 0.000 1.047 181 D CA 1.081 55.078 54.000 -0.004 0.000 0.854 181 D CB 0.441 41.224 40.800 -0.027 0.000 0.936 181 D HN 0.731 nan 8.370 nan 0.000 0.514 182 G N 1.782 110.605 108.800 0.038 0.000 2.155 182 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.257 182 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.257 182 G C 0.075 175.030 174.900 0.092 0.000 0.983 182 G CA 0.602 45.719 45.100 0.028 0.000 0.676 182 G HN 0.442 nan 8.290 nan 0.000 0.528 183 D N 0.042 120.538 120.400 0.161 0.000 2.383 183 D HA 0.606 5.245 4.640 -0.002 0.000 0.248 183 D C 0.240 176.710 176.300 0.284 0.000 1.170 183 D CA -0.213 53.897 54.000 0.184 0.000 0.977 183 D CB 1.125 42.024 40.800 0.164 0.000 1.120 183 D HN 0.048 nan 8.370 nan 0.000 0.481 184 S N -1.030 114.800 115.700 0.217 0.000 2.608 184 S HA 0.648 5.117 4.470 -0.002 0.000 0.291 184 S C -0.209 174.542 174.600 0.253 0.000 1.146 184 S CA -0.752 57.581 58.200 0.221 0.000 1.043 184 S CB 1.407 64.684 63.200 0.129 0.000 1.037 184 S HN 0.718 nan 8.310 nan 0.000 0.520 185 A N 2.780 125.763 122.820 0.272 0.000 2.302 185 A HA 0.633 4.952 4.320 -0.002 0.000 0.285 185 A C -2.485 175.177 177.584 0.130 0.000 1.105 185 A CA -1.688 50.500 52.037 0.253 0.000 0.816 185 A CB -0.103 19.093 19.000 0.328 0.000 1.067 185 A HN 0.536 nan 8.150 nan 0.000 0.489 186 P HA 0.203 nan 4.420 nan 0.000 0.238 186 P C 0.481 177.813 177.300 0.052 0.000 1.794 186 P CA -0.033 63.101 63.100 0.057 0.000 1.088 186 P CB 0.084 31.806 31.700 0.035 0.000 1.923 187 L N 1.327 122.581 121.223 0.053 0.000 2.093 187 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 187 L C 2.473 179.354 176.870 0.017 0.000 1.085 187 L CA 1.655 56.520 54.840 0.041 0.000 0.755 187 L CB -0.804 41.276 42.059 0.036 0.000 0.904 187 L HN 0.185 nan 8.230 nan 0.000 0.435 188 A N -0.396 122.428 122.820 0.007 0.000 1.898 188 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 188 A C 2.210 179.790 177.584 -0.006 0.000 1.181 188 A CA 1.262 53.294 52.037 -0.008 0.000 0.620 188 A CB -0.242 18.749 19.000 -0.015 0.000 0.819 188 A HN 0.279 nan 8.150 nan 0.000 0.442 189 E N 0.069 120.268 120.200 -0.002 0.000 2.072 189 E HA -0.078 4.271 4.350 -0.002 0.000 0.190 189 E C 1.928 178.519 176.600 -0.015 0.000 0.982 189 E CA 0.782 57.178 56.400 -0.007 0.000 0.803 189 E CB -0.441 29.256 29.700 -0.004 0.000 0.755 189 E HN 0.710 nan 8.360 nan 0.000 0.453 190 I N 1.003 121.566 120.570 -0.012 0.000 2.226 190 I HA -0.322 3.846 4.170 -0.002 0.000 0.245 190 I C 2.739 178.846 176.117 -0.016 0.000 1.100 190 I CA 1.347 62.628 61.300 -0.031 0.000 1.374 190 I CB -0.192 37.811 38.000 0.005 0.000 1.057 190 I HN 0.140 nan 8.210 nan 0.000 0.413 191 Q N 0.666 120.467 119.800 0.000 0.000 2.124 191 Q HA -0.272 4.067 4.340 -0.002 0.000 0.202 191 Q C 2.304 178.307 176.000 0.006 0.000 0.977 191 Q CA 1.491 57.298 55.803 0.005 0.000 0.850 191 Q CB -0.164 28.573 28.738 -0.003 0.000 0.901 191 Q HN 0.441 nan 8.270 nan 0.000 0.429 192 Q N 0.261 120.060 119.800 -0.002 0.000 2.084 192 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 192 Q C 2.028 178.037 176.000 0.015 0.000 0.978 192 Q CA 2.237 58.040 55.803 0.000 0.000 0.844 192 Q CB -0.063 28.672 28.738 -0.006 0.000 0.898 192 Q HN 0.499 nan 8.270 nan 0.000 0.426 193 V N -2.089 117.836 119.914 0.017 0.000 2.591 193 V HA -0.089 4.030 4.120 -0.002 0.000 0.249 193 V C 2.168 178.323 176.094 0.102 0.000 1.053 193 V CA 1.789 64.126 62.300 0.061 0.000 1.068 193 V CB -1.294 30.543 31.823 0.024 0.000 0.689 193 V HN 0.162 nan 8.190 nan 0.000 0.462 194 T N 0.627 115.207 114.554 0.044 0.000 2.684 194 T HA -0.259 4.090 4.350 -0.002 0.000 0.267 194 T C 2.011 176.772 174.700 0.101 0.000 1.036 194 T CA 2.457 64.598 62.100 0.069 0.000 1.148 194 T CB -0.385 68.517 68.868 0.058 0.000 0.863 194 T HN 0.630 nan 8.240 nan 0.000 0.436 195 Q N 0.499 120.343 119.800 0.073 0.000 2.119 195 Q HA -0.148 4.191 4.340 -0.002 0.000 0.201 195 Q C 2.498 178.514 176.000 0.026 0.000 0.972 195 Q CA 1.170 57.011 55.803 0.064 0.000 0.847 195 Q CB -0.212 28.548 28.738 0.037 0.000 0.903 195 Q HN 0.605 nan 8.270 nan 0.000 0.433 196 Q N 0.293 120.096 119.800 0.004 0.000 2.152 196 Q HA -0.214 4.125 4.340 -0.002 0.000 0.206 196 Q C 0.931 176.788 176.000 -0.239 0.000 0.985 196 Q CA 1.295 57.036 55.803 -0.104 0.000 0.863 196 Q CB 0.074 28.750 28.738 -0.104 0.000 0.904 196 Q HN 0.535 nan 8.270 nan 0.000 0.422 197 H N -0.066 118.998 119.070 -0.010 0.000 2.519 197 H HA 0.147 4.702 4.556 -0.002 0.000 0.289 197 H C -0.082 175.237 175.328 -0.015 0.000 1.040 197 H CA 0.131 56.170 56.048 -0.016 0.000 1.165 197 H CB 0.409 30.157 29.762 -0.024 0.000 1.462 197 H HN 0.397 nan 8.280 nan 0.000 0.555 198 N N 0.518 119.252 118.700 0.057 0.000 2.741 198 N HA -0.125 4.614 4.740 -0.002 0.000 0.250 198 N C 0.726 176.255 175.510 0.032 0.000 1.115 198 N CA 0.919 53.990 53.050 0.035 0.000 0.724 198 N CB -1.194 37.288 38.487 -0.009 0.000 1.090 198 N HN 0.490 nan 8.380 nan 0.000 0.558 199 G N -1.486 107.368 108.800 0.090 0.000 2.535 199 G HA2 0.503 4.462 3.960 -0.002 0.000 0.303 199 G HA3 0.503 4.462 3.960 -0.002 0.000 0.303 199 G C -0.484 174.576 174.900 0.267 0.000 1.237 199 G CA -0.367 44.783 45.100 0.083 0.000 0.986 199 G HN 0.141 nan 8.290 nan 0.000 0.494 200 W N -1.207 120.093 121.300 0.000 0.000 2.647 200 W HA 0.663 5.321 4.660 -0.003 0.000 0.353 200 W C -0.678 175.846 176.519 0.008 0.000 1.080 200 W CA -1.033 56.313 57.345 0.002 0.000 1.208 200 W CB 1.761 31.218 29.460 -0.005 0.000 1.396 200 W HN 0.322 nan 8.180 nan 0.000 0.573 201 L N 3.411 124.747 121.223 0.188 0.000 2.346 201 L HA 0.622 4.960 4.340 -0.002 0.000 0.276 201 L C -0.848 176.062 176.870 0.067 0.000 1.006 201 L CA -0.901 54.002 54.840 0.104 0.000 0.817 201 L CB 1.512 43.608 42.059 0.061 0.000 1.272 201 L HN 0.395 nan 8.230 nan 0.000 0.421 202 M N 5.722 125.360 119.600 0.063 0.000 2.134 202 M HA 0.620 5.099 4.480 -0.002 0.000 0.310 202 M C -1.869 174.433 176.300 0.003 0.000 0.966 202 M CA -0.552 54.762 55.300 0.024 0.000 0.922 202 M CB 1.413 34.030 32.600 0.029 0.000 1.537 202 M HN 0.413 nan 8.290 nan 0.000 0.424 203 V N 3.979 123.878 119.914 -0.025 0.000 2.495 203 V HA 0.353 4.471 4.120 -0.002 0.000 0.298 203 V C -0.617 175.421 176.094 -0.094 0.000 1.031 203 V CA -0.677 61.596 62.300 -0.045 0.000 0.871 203 V CB 1.802 33.612 31.823 -0.023 0.000 0.988 203 V HN 0.761 nan 8.190 nan 0.000 0.432 204 D N 3.205 123.530 120.400 -0.125 0.000 2.359 204 D HA 0.193 4.832 4.640 -0.002 0.000 0.230 204 D C -0.291 175.913 176.300 -0.161 0.000 1.118 204 D CA -0.146 53.754 54.000 -0.166 0.000 0.844 204 D CB 1.598 42.287 40.800 -0.186 0.000 1.059 204 D HN 0.584 nan 8.370 nan 0.000 0.493 205 D N 2.596 122.911 120.400 -0.143 0.000 2.755 205 D HA 0.280 4.919 4.640 -0.002 0.000 0.257 205 D C 1.398 177.642 176.300 -0.093 0.000 1.291 205 D CA -0.180 53.767 54.000 -0.088 0.000 0.836 205 D CB 0.233 41.008 40.800 -0.043 0.000 1.059 205 D HN 0.398 nan 8.370 nan 0.000 0.486 206 A N -0.065 122.631 122.820 -0.207 0.000 1.997 206 A HA -0.223 4.096 4.320 -0.002 0.000 0.221 206 A C 1.639 179.070 177.584 -0.254 0.000 1.172 206 A CA 1.403 53.248 52.037 -0.319 0.000 0.645 206 A CB -0.449 18.207 19.000 -0.573 0.000 0.813 206 A HN 0.463 nan 8.150 nan 0.000 0.454 207 H N -2.112 117.018 119.070 0.100 0.000 2.648 207 H HA 0.152 4.706 4.556 -0.002 0.000 0.265 207 H C 2.159 177.559 175.328 0.119 0.000 0.961 207 H CA 0.779 56.939 56.048 0.187 0.000 1.185 207 H CB 0.081 29.906 29.762 0.105 0.000 1.449 207 H HN 0.527 nan 8.280 nan 0.000 0.523 208 G N 0.120 109.021 108.800 0.168 0.000 2.595 208 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.213 208 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.213 208 G C 0.852 175.855 174.900 0.172 0.000 1.141 208 G CA 0.106 45.287 45.100 0.134 0.000 0.806 208 G HN 0.187 nan 8.290 nan 0.000 0.530 209 T N 0.243 114.923 114.554 0.210 0.000 2.870 209 T HA 0.419 4.768 4.350 -0.002 0.000 0.300 209 T C 1.537 176.507 174.700 0.449 0.000 0.989 209 T CA 1.264 63.564 62.100 0.333 0.000 1.139 209 T CB 0.373 69.456 68.868 0.358 0.000 0.920 209 T HN 1.056 nan 8.240 nan 0.000 0.537 210 G N 3.232 112.306 108.800 0.456 0.000 2.267 210 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.257 210 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.257 210 G C 0.882 175.889 174.900 0.179 0.000 0.998 210 G CA 0.518 45.783 45.100 0.274 0.000 0.620 210 G HN 0.756 nan 8.290 nan 0.000 0.529 211 V N 1.609 121.638 119.914 0.191 0.000 3.307 211 V HA 0.417 4.535 4.120 -0.002 0.000 0.253 211 V C 1.240 177.396 176.094 0.103 0.000 1.149 211 V CA 1.510 63.894 62.300 0.141 0.000 1.112 211 V CB -0.147 31.765 31.823 0.147 0.000 0.777 211 V HN 0.763 nan 8.190 nan 0.000 0.464 212 I N -3.092 117.542 120.570 0.106 0.000 3.074 212 I HA 0.907 5.076 4.170 -0.002 0.000 0.310 212 I C 0.114 176.288 176.117 0.095 0.000 1.153 212 I CA -0.520 60.835 61.300 0.091 0.000 0.993 212 I CB 1.855 39.905 38.000 0.084 0.000 1.237 212 I HN 0.258 nan 8.210 nan 0.000 0.443 213 G N 2.324 111.186 108.800 0.103 0.000 2.814 213 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.677 213 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.677 213 G C -0.688 174.260 174.900 0.080 0.000 1.429 213 G CA -0.496 44.684 45.100 0.132 0.000 0.868 213 G HN 1.002 nan 8.290 nan 0.000 0.553 214 E N 1.010 121.262 120.200 0.087 0.000 2.480 214 E HA 0.229 4.578 4.350 -0.002 0.000 0.258 214 E C 0.873 177.422 176.600 -0.086 0.000 0.984 214 E CA 0.751 57.161 56.400 0.017 0.000 0.930 214 E CB 0.167 29.904 29.700 0.061 0.000 0.936 214 E HN 0.612 nan 8.360 nan 0.000 0.466 215 Q N 1.345 121.151 119.800 0.010 0.000 2.461 215 Q HA -0.284 4.055 4.340 -0.002 0.000 0.264 215 Q C 0.704 176.833 176.000 0.215 0.000 1.085 215 Q CA 0.458 56.313 55.803 0.087 0.000 1.006 215 Q CB -1.769 27.039 28.738 0.116 0.000 1.437 215 Q HN 1.104 nan 8.270 nan 0.000 0.514 216 G N -0.089 108.791 108.800 0.133 0.000 2.179 216 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.257 216 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.257 216 G C 0.573 175.592 174.900 0.198 0.000 1.010 216 G CA 0.625 45.843 45.100 0.195 0.000 0.736 216 G HN 0.501 nan 8.290 nan 0.000 0.513 217 R N 0.061 120.481 120.500 -0.133 0.000 2.285 217 R HA 0.322 4.660 4.340 -0.002 0.000 0.213 217 R C 1.803 177.931 176.300 -0.286 0.000 1.068 217 R CA 1.005 56.729 56.100 -0.627 0.000 1.004 217 R CB -0.123 29.586 30.300 -0.984 0.000 0.873 217 R HN 1.605 nan 8.270 nan 0.000 0.467 218 G N -0.794 107.989 108.800 -0.028 0.000 2.549 218 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.404 218 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.404 218 G C 0.425 175.379 174.900 0.090 0.000 1.292 218 G CA -0.276 44.852 45.100 0.047 0.000 0.935 218 G HN 0.075 nan 8.290 nan 0.000 0.512 219 S N -0.853 114.893 115.700 0.077 0.000 2.356 219 S HA -0.194 4.274 4.470 -0.002 0.000 0.223 219 S C 2.491 177.139 174.600 0.079 0.000 1.032 219 S CA 2.236 60.481 58.200 0.075 0.000 1.005 219 S CB -0.645 62.587 63.200 0.054 0.000 0.867 219 S HN 0.866 nan 8.310 nan 0.000 0.449 220 C N 0.783 120.130 119.300 0.078 0.000 2.432 220 C HA -0.077 4.382 4.460 -0.002 0.000 0.277 220 C C 2.319 177.362 174.990 0.089 0.000 1.249 220 C CA 0.165 59.227 59.018 0.073 0.000 1.725 220 C CB -1.460 26.335 27.740 0.092 0.000 2.028 220 C HN 0.783 nan 8.230 nan 0.000 0.477 221 W N 1.311 122.582 121.300 -0.048 0.000 2.354 221 W HA -0.148 4.511 4.660 -0.002 0.000 0.315 221 W C 2.293 178.791 176.519 -0.034 0.000 1.206 221 W CA 1.421 58.732 57.345 -0.058 0.000 1.290 221 W CB -0.907 28.492 29.460 -0.102 0.000 1.152 221 W HN 0.286 nan 8.180 nan 0.000 0.489 222 L N 1.666 123.041 121.223 0.254 0.000 2.081 222 L HA -0.251 4.088 4.340 -0.002 0.000 0.212 222 L C 2.193 179.081 176.870 0.031 0.000 1.080 222 L CA 2.189 57.120 54.840 0.152 0.000 0.754 222 L CB -0.905 41.234 42.059 0.134 0.000 0.893 222 L HN 0.113 nan 8.230 nan 0.000 0.433 223 Q N -0.487 119.316 119.800 0.005 0.000 2.280 223 Q HA 0.074 4.412 4.340 -0.002 0.000 0.201 223 Q C -0.235 175.718 176.000 -0.078 0.000 0.890 223 Q CA -0.094 55.696 55.803 -0.022 0.000 0.947 223 Q CB 0.353 29.094 28.738 0.005 0.000 1.081 223 Q HN 0.392 nan 8.270 nan 0.000 0.502 224 K N -0.166 120.140 120.400 -0.155 0.000 3.096 224 K HA -0.150 4.169 4.320 -0.002 0.000 0.266 224 K C -0.851 175.644 176.600 -0.176 0.000 1.043 224 K CA 0.303 56.444 56.287 -0.243 0.000 0.758 224 K CB -2.268 30.102 32.500 -0.217 0.000 1.260 224 K HN 0.039 nan 8.250 nan 0.000 0.481 225 V N 0.792 120.630 119.914 -0.126 0.000 2.628 225 V HA 0.325 4.444 4.120 -0.002 0.000 0.306 225 V C 0.143 176.191 176.094 -0.077 0.000 1.045 225 V CA -0.718 61.530 62.300 -0.087 0.000 0.905 225 V CB 2.062 33.861 31.823 -0.039 0.000 0.997 225 V HN 0.226 nan 8.190 nan 0.000 0.436 226 K N 6.002 126.346 120.400 -0.092 0.000 2.478 226 K HA 0.449 4.768 4.320 -0.002 0.000 0.236 226 K C -2.557 174.019 176.600 -0.039 0.000 1.021 226 K CA -1.640 54.594 56.287 -0.088 0.000 1.010 226 K CB 1.439 33.790 32.500 -0.248 0.000 1.331 226 K HN 0.442 nan 8.250 nan 0.000 0.470 227 P HA 0.093 nan 4.420 nan 0.000 0.272 227 P C -0.058 177.247 177.300 0.008 0.000 1.230 227 P CA -0.083 63.029 63.100 0.020 0.000 0.788 227 P CB 1.004 32.729 31.700 0.042 0.000 0.949 228 E N 0.010 120.123 120.200 -0.145 0.000 2.153 228 E HA -0.046 4.303 4.350 -0.002 0.000 0.194 228 E C 0.222 176.753 176.600 -0.114 0.000 0.988 228 E CA 1.156 57.370 56.400 -0.311 0.000 0.811 228 E CB -0.249 28.929 29.700 -0.871 0.000 0.746 228 E HN 0.374 nan 8.360 nan 0.000 0.466 229 L N 0.877 122.067 121.223 -0.056 0.000 2.356 229 L HA 0.411 4.750 4.340 -0.002 0.000 0.277 229 L C -1.227 175.590 176.870 -0.088 0.000 0.996 229 L CA -1.018 53.788 54.840 -0.058 0.000 0.822 229 L CB 1.665 43.708 42.059 -0.025 0.000 1.256 229 L HN 0.015 nan 8.230 nan 0.000 0.413 230 L N 4.780 125.873 121.223 -0.218 0.000 2.356 230 L HA 0.668 5.006 4.340 -0.002 0.000 0.277 230 L C -1.002 175.731 176.870 -0.228 0.000 0.996 230 L CA -0.372 54.333 54.840 -0.224 0.000 0.822 230 L CB 2.003 43.860 42.059 -0.336 0.000 1.256 230 L HN 0.249 nan 8.230 nan 0.000 0.413 231 V N 5.775 125.575 119.914 -0.190 0.000 2.370 231 V HA 0.625 4.744 4.120 -0.002 0.000 0.283 231 V C -0.314 175.639 176.094 -0.235 0.000 1.023 231 V CA -0.536 61.632 62.300 -0.220 0.000 0.857 231 V CB 1.690 33.370 31.823 -0.237 0.000 0.985 231 V HN 0.660 nan 8.190 nan 0.000 0.443 232 V N 1.831 121.578 119.914 -0.278 0.000 2.628 232 V HA 0.832 4.951 4.120 -0.002 0.000 0.306 232 V C -0.264 175.434 176.094 -0.659 0.000 1.045 232 V CA -0.322 61.779 62.300 -0.331 0.000 0.905 232 V CB 1.752 33.480 31.823 -0.157 0.000 0.997 232 V HN 0.761 nan 8.190 nan 0.000 0.436 233 T N 2.826 117.016 114.554 -0.606 0.000 2.912 233 T HA 0.693 5.042 4.350 -0.002 0.000 0.288 233 T C -0.160 174.125 174.700 -0.693 0.000 1.030 233 T CA -0.407 61.249 62.100 -0.740 0.000 1.020 233 T CB 1.196 69.809 68.868 -0.426 0.000 1.056 233 T HN 0.576 nan 8.240 nan 0.000 0.480 234 F N 1.261 121.066 119.950 -0.241 0.000 2.653 234 F HA 0.318 4.843 4.527 -0.003 0.000 0.304 234 F C 2.187 177.961 175.800 -0.044 0.000 1.092 234 F CA -0.825 57.023 58.000 -0.253 0.000 1.279 234 F CB 0.566 39.344 39.000 -0.370 0.000 1.044 234 F HN 0.705 nan 8.300 nan 0.000 0.564 235 G N 0.144 108.960 108.800 0.027 0.000 2.920 235 G HA2 0.034 3.993 3.960 -0.002 0.000 0.208 235 G HA3 0.034 3.993 3.960 -0.002 0.000 0.208 235 G C 1.053 175.936 174.900 -0.028 0.000 1.159 235 G CA 0.320 45.428 45.100 0.013 0.000 0.784 235 G HN 0.209 nan 8.290 nan 0.000 0.535 236 K N -0.618 119.770 120.400 -0.020 0.000 4.501 236 K HA 0.411 4.729 4.320 -0.002 0.000 0.199 236 K C 2.451 178.986 176.600 -0.109 0.000 1.152 236 K CA 0.318 56.506 56.287 -0.164 0.000 1.896 236 K CB -0.652 31.749 32.500 -0.165 0.000 2.663 236 K HN -0.072 nan 8.250 nan 0.000 0.544 237 G N 0.666 109.493 108.800 0.045 0.000 2.503 237 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.221 237 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.221 237 G C 1.262 176.268 174.900 0.177 0.000 1.131 237 G CA 1.181 46.401 45.100 0.200 0.000 0.756 237 G HN 0.175 nan 8.290 nan 0.000 0.572 238 F N 0.927 120.928 119.950 0.084 0.000 2.365 238 F HA 0.210 4.736 4.527 -0.002 0.000 0.300 238 F C 2.331 178.129 175.800 -0.004 0.000 1.090 238 F CA 1.015 59.050 58.000 0.060 0.000 1.408 238 F CB -0.040 39.056 39.000 0.160 0.000 1.060 238 F HN 0.330 nan 8.300 nan 0.000 0.534 239 G N -0.381 108.507 108.800 0.147 0.000 2.143 239 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.249 239 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.249 239 G C 0.389 175.291 174.900 0.003 0.000 0.981 239 G CA 0.322 45.438 45.100 0.026 0.000 0.665 239 G HN 0.283 nan 8.290 nan 0.000 0.528 240 V N -1.280 118.684 119.914 0.083 0.000 5.886 240 V HA 0.934 5.053 4.120 -0.002 0.000 0.121 240 V C 0.774 176.917 176.094 0.082 0.000 1.034 240 V CA 0.674 63.009 62.300 0.058 0.000 1.307 240 V CB 1.094 32.986 31.823 0.116 0.000 2.430 240 V HN 1.182 nan 8.190 nan 0.000 0.319 241 S N -1.809 113.983 115.700 0.154 0.000 2.622 241 S HA 0.590 5.059 4.470 -0.002 0.000 0.275 241 S C -0.626 174.095 174.600 0.202 0.000 1.112 241 S CA 0.685 58.965 58.200 0.133 0.000 0.837 241 S CB 1.035 64.304 63.200 0.114 0.000 1.082 241 S HN 2.450 nan 8.310 nan 0.000 0.456 242 G N 0.848 109.729 108.800 0.134 0.000 2.525 242 G HA2 0.552 4.511 3.960 -0.002 0.000 0.685 242 G HA3 0.552 4.511 3.960 -0.002 0.000 0.685 242 G C -0.450 174.416 174.900 -0.056 0.000 1.290 242 G CA -0.069 45.136 45.100 0.176 0.000 0.915 242 G HN 2.070 nan 8.290 nan 0.000 0.548 243 A N -1.263 121.496 122.820 -0.101 0.000 2.586 243 A HA 1.179 5.497 4.320 -0.002 0.000 0.290 243 A C -0.231 177.246 177.584 -0.178 0.000 1.086 243 A CA 0.466 52.153 52.037 -0.582 0.000 0.665 243 A CB 0.866 19.646 19.000 -0.365 0.000 1.279 243 A HN 2.764 nan 8.150 nan 0.000 0.423 244 A N -0.286 122.377 122.820 -0.260 0.000 2.475 244 A HA 0.729 5.047 4.320 -0.002 0.000 0.301 244 A C -1.260 176.328 177.584 0.006 0.000 1.059 244 A CA -0.472 51.618 52.037 0.087 0.000 0.710 244 A CB 1.503 20.633 19.000 0.217 0.000 1.288 244 A HN 1.572 nan 8.150 nan 0.000 0.408 245 V N 3.190 123.184 119.914 0.134 0.000 2.370 245 V HA 0.365 4.484 4.120 -0.002 0.000 0.279 245 V C -0.480 175.599 176.094 -0.025 0.000 1.029 245 V CA -0.557 61.759 62.300 0.026 0.000 0.870 245 V CB 1.213 33.112 31.823 0.126 0.000 0.984 245 V HN 0.704 nan 8.190 nan 0.000 0.451 246 L N 5.373 126.475 121.223 -0.201 0.000 2.295 246 L HA 0.766 5.104 4.340 -0.002 0.000 0.285 246 L C 0.013 176.665 176.870 -0.364 0.000 1.035 246 L CA 0.127 54.736 54.840 -0.384 0.000 0.806 246 L CB 1.109 42.632 42.059 -0.893 0.000 1.214 246 L HN 1.076 nan 8.230 nan 0.000 0.426 247 C N 0.274 119.555 119.300 -0.033 0.000 3.233 247 C HA 0.587 5.046 4.460 -0.002 0.000 0.358 247 C C 0.413 175.519 174.990 0.194 0.000 1.461 247 C CA -0.772 58.324 59.018 0.131 0.000 1.180 247 C CB 1.216 28.985 27.740 0.048 0.000 1.604 247 C HN 0.832 nan 8.230 nan 0.000 0.437 248 S N 1.094 116.852 115.700 0.096 0.000 2.634 248 S HA 0.453 4.922 4.470 -0.002 0.000 0.261 248 S C 0.910 175.557 174.600 0.078 0.000 1.271 248 S CA 0.451 58.690 58.200 0.065 0.000 0.985 248 S CB 0.808 64.007 63.200 -0.002 0.000 0.968 248 S HN 1.224 nan 8.310 nan 0.000 0.568 249 S N 0.965 116.706 115.700 0.069 0.000 2.368 249 S HA -0.120 4.349 4.470 -0.002 0.000 0.225 249 S C 2.177 176.830 174.600 0.088 0.000 1.030 249 S CA 1.552 59.795 58.200 0.072 0.000 0.999 249 S CB -1.290 61.945 63.200 0.058 0.000 0.844 249 S HN 0.997 nan 8.310 nan 0.000 0.459 250 T N 0.326 114.938 114.554 0.098 0.000 2.904 250 T HA 0.064 4.412 4.350 -0.002 0.000 0.267 250 T C 1.756 176.565 174.700 0.182 0.000 1.059 250 T CA 0.844 63.024 62.100 0.134 0.000 1.137 250 T CB -0.674 68.277 68.868 0.137 0.000 0.879 250 T HN 0.190 nan 8.240 nan 0.000 0.467 251 V N 1.824 121.833 119.914 0.158 0.000 2.548 251 V HA 0.031 4.150 4.120 -0.002 0.000 0.249 251 V C 3.189 179.421 176.094 0.230 0.000 1.055 251 V CA 1.337 63.754 62.300 0.194 0.000 1.065 251 V CB -1.241 30.656 31.823 0.123 0.000 0.681 251 V HN 0.678 nan 8.190 nan 0.000 0.462 252 A N -0.034 122.881 122.820 0.158 0.000 1.898 252 A HA -0.229 4.089 4.320 -0.002 0.000 0.216 252 A C 1.993 179.646 177.584 0.116 0.000 1.181 252 A CA 1.937 54.051 52.037 0.128 0.000 0.620 252 A CB -0.573 18.476 19.000 0.082 0.000 0.819 252 A HN 0.514 nan 8.150 nan 0.000 0.442 253 D N -1.557 118.912 120.400 0.115 0.000 2.117 253 D HA -0.173 4.465 4.640 -0.002 0.000 0.197 253 D C 1.669 178.028 176.300 0.098 0.000 0.987 253 D CA 1.595 55.641 54.000 0.076 0.000 0.829 253 D CB -0.527 40.322 40.800 0.081 0.000 0.961 253 D HN 0.621 nan 8.370 nan 0.000 0.460 254 Y N 1.330 121.689 120.300 0.099 0.000 2.097 254 Y HA -0.212 4.337 4.550 -0.002 0.000 0.282 254 Y C 2.255 178.255 175.900 0.167 0.000 1.152 254 Y CA 1.506 59.726 58.100 0.200 0.000 1.136 254 Y CB -0.362 38.272 38.460 0.290 0.000 0.975 254 Y HN -0.082 nan 8.280 nan 0.000 0.498 255 L N -0.426 120.999 121.223 0.336 0.000 2.083 255 L HA -0.239 4.100 4.340 -0.002 0.000 0.209 255 L C 2.387 179.291 176.870 0.057 0.000 1.083 255 L CA 1.045 56.032 54.840 0.245 0.000 0.752 255 L CB -0.545 41.691 42.059 0.295 0.000 0.899 255 L HN 0.314 nan 8.230 nan 0.000 0.433 256 L N -0.714 120.513 121.223 0.007 0.000 2.265 256 L HA -0.196 4.143 4.340 -0.002 0.000 0.215 256 L C 2.591 179.385 176.870 -0.127 0.000 1.117 256 L CA 0.760 55.589 54.840 -0.019 0.000 0.782 256 L CB -0.276 41.750 42.059 -0.055 0.000 0.914 256 L HN 0.381 nan 8.230 nan 0.000 0.441 257 Q N -1.365 118.192 119.800 -0.405 0.000 2.297 257 Q HA 0.058 4.397 4.340 -0.002 0.000 0.203 257 Q C 1.671 177.097 176.000 -0.956 0.000 0.931 257 Q CA 1.214 56.523 55.803 -0.823 0.000 0.885 257 Q CB 0.259 28.160 28.738 -1.395 0.000 0.991 257 Q HN 0.509 nan 8.270 nan 0.000 0.498 258 F N -0.428 119.396 119.950 -0.211 0.000 2.752 258 F HA 0.399 4.925 4.527 -0.003 0.000 0.310 258 F C 0.752 176.517 175.800 -0.057 0.000 1.097 258 F CA -0.449 57.437 58.000 -0.191 0.000 1.238 258 F CB 0.593 39.354 39.000 -0.399 0.000 1.061 258 F HN -0.227 nan 8.300 nan 0.000 0.591 259 A N 1.360 124.249 122.820 0.114 0.000 2.376 259 A HA 0.298 4.617 4.320 -0.002 0.000 0.298 259 A C 1.158 178.822 177.584 0.134 0.000 1.271 259 A CA -0.376 51.774 52.037 0.189 0.000 0.926 259 A CB 0.095 19.268 19.000 0.289 0.000 1.141 259 A HN 0.371 nan 8.150 nan 0.000 0.539 260 R N 1.058 121.659 120.500 0.169 0.000 2.148 260 R HA -0.093 4.246 4.340 -0.002 0.000 0.223 260 R C 1.170 177.588 176.300 0.198 0.000 1.088 260 R CA 1.439 57.656 56.100 0.196 0.000 0.985 260 R CB -0.158 30.283 30.300 0.235 0.000 0.880 260 R HN 0.958 nan 8.270 nan 0.000 0.451 261 H N 0.426 119.608 119.070 0.186 0.000 2.422 261 H HA -0.078 4.477 4.556 -0.002 0.000 0.298 261 H C 1.998 177.393 175.328 0.111 0.000 1.098 261 H CA 1.283 57.449 56.048 0.196 0.000 1.315 261 H CB 0.177 30.120 29.762 0.302 0.000 1.382 261 H HN 0.084 nan 8.280 nan 0.000 0.523 262 L N -0.411 120.922 121.223 0.183 0.000 2.095 262 L HA -0.110 4.229 4.340 -0.002 0.000 0.204 262 L C 1.887 178.687 176.870 -0.117 0.000 1.080 262 L CA 0.909 55.720 54.840 -0.048 0.000 0.759 262 L CB -0.044 41.968 42.059 -0.077 0.000 0.914 262 L HN 0.324 nan 8.230 nan 0.000 0.439 263 I N -1.928 118.461 120.570 -0.302 0.000 2.480 263 I HA -0.238 3.930 4.170 -0.002 0.000 0.251 263 I C 0.933 176.670 176.117 -0.634 0.000 1.124 263 I CA 1.200 62.045 61.300 -0.758 0.000 1.444 263 I CB 0.101 37.441 38.000 -1.100 0.000 1.098 263 I HN 0.157 nan 8.210 nan 0.000 0.428 264 Y N -0.558 119.686 120.300 -0.093 0.000 2.696 264 Y HA 0.356 4.905 4.550 -0.002 0.000 0.260 264 Y C 0.638 176.528 175.900 -0.017 0.000 1.165 264 Y CA -0.375 57.691 58.100 -0.056 0.000 1.189 264 Y CB 0.760 39.182 38.460 -0.062 0.000 1.180 264 Y HN -0.130 nan 8.280 nan 0.000 0.538 265 S N 0.083 115.843 115.700 0.099 0.000 2.513 265 S HA 0.378 4.846 4.470 -0.002 0.000 0.299 265 S C -0.098 174.535 174.600 0.055 0.000 1.087 265 S CA -0.558 57.704 58.200 0.103 0.000 1.012 265 S CB 0.851 64.150 63.200 0.165 0.000 1.044 265 S HN 0.140 nan 8.310 nan 0.000 0.485 266 T N 3.853 118.438 114.554 0.052 0.000 2.905 266 T HA 0.139 4.487 4.350 -0.002 0.000 0.299 266 T C 0.670 175.377 174.700 0.012 0.000 1.024 266 T CA 0.102 62.222 62.100 0.033 0.000 1.151 266 T CB 0.029 68.920 68.868 0.038 0.000 0.987 266 T HN 0.760 nan 8.240 nan 0.000 0.535 267 S N 4.080 119.772 115.700 -0.014 0.000 2.608 267 S HA 0.435 4.903 4.470 -0.002 0.000 0.261 267 S C 0.535 175.124 174.600 -0.018 0.000 1.314 267 S CA -1.188 56.956 58.200 -0.093 0.000 0.992 267 S CB 0.212 63.284 63.200 -0.214 0.000 0.935 267 S HN 0.798 nan 8.310 nan 0.000 0.564 268 M N -0.919 118.668 119.600 -0.022 0.000 2.245 268 M HA 0.395 4.874 4.480 -0.002 0.000 0.330 268 M C -2.751 173.644 176.300 0.157 0.000 1.098 268 M CA -1.499 53.852 55.300 0.085 0.000 1.172 268 M CB -0.851 31.809 32.600 0.100 0.000 1.467 268 M HN 0.208 nan 8.290 nan 0.000 0.454 269 P HA 0.069 nan 4.420 nan 0.000 0.262 269 P C -2.161 175.074 177.300 -0.109 0.000 1.182 269 P CA -0.578 62.489 63.100 -0.055 0.000 0.761 269 P CB -0.095 31.512 31.700 -0.155 0.000 0.795 270 P HA -0.249 nan 4.420 nan 0.000 0.217 270 P C 1.151 178.259 177.300 -0.319 0.000 1.148 270 P CA 1.892 64.696 63.100 -0.492 0.000 0.834 270 P CB -0.214 31.061 31.700 -0.708 0.000 0.783 271 A N -0.598 122.085 122.820 -0.229 0.000 2.014 271 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 271 A C 2.362 179.789 177.584 -0.261 0.000 1.163 271 A CA 1.396 53.295 52.037 -0.230 0.000 0.652 271 A CB -1.211 17.562 19.000 -0.378 0.000 0.808 271 A HN 0.196 nan 8.150 nan 0.000 0.449 272 Q N -0.281 119.351 119.800 -0.280 0.000 2.084 272 Q HA -0.143 4.196 4.340 -0.002 0.000 0.202 272 Q C 2.153 178.174 176.000 0.034 0.000 0.978 272 Q CA 1.649 57.436 55.803 -0.027 0.000 0.844 272 Q CB -0.357 28.402 28.738 0.034 0.000 0.898 272 Q HN 0.592 nan 8.270 nan 0.000 0.426 273 A N 0.489 123.283 122.820 -0.043 0.000 1.933 273 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 273 A C 2.038 179.571 177.584 -0.084 0.000 1.175 273 A CA 1.432 53.432 52.037 -0.061 0.000 0.628 273 A CB -0.494 18.436 19.000 -0.116 0.000 0.814 273 A HN 0.430 nan 8.150 nan 0.000 0.444 274 Q N -0.590 119.162 119.800 -0.081 0.000 2.079 274 Q HA -0.102 4.236 4.340 -0.002 0.000 0.200 274 Q C 2.457 178.463 176.000 0.009 0.000 0.974 274 Q CA 1.543 57.326 55.803 -0.034 0.000 0.840 274 Q CB -0.679 28.066 28.738 0.012 0.000 0.898 274 Q HN 0.661 nan 8.270 nan 0.000 0.430 275 A N 0.889 123.757 122.820 0.080 0.000 1.933 275 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 275 A C 2.246 179.848 177.584 0.031 0.000 1.175 275 A CA 1.054 53.165 52.037 0.123 0.000 0.628 275 A CB -0.691 18.506 19.000 0.327 0.000 0.814 275 A HN 0.306 nan 8.150 nan 0.000 0.444 276 L N -1.148 120.069 121.223 -0.010 0.000 2.083 276 L HA -0.186 4.153 4.340 -0.002 0.000 0.209 276 L C 2.849 179.640 176.870 -0.131 0.000 1.083 276 L CA 1.407 56.181 54.840 -0.111 0.000 0.752 276 L CB -0.445 41.435 42.059 -0.298 0.000 0.899 276 L HN 0.358 nan 8.230 nan 0.000 0.433 277 R N -0.081 120.347 120.500 -0.120 0.000 2.096 277 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 277 R C 2.445 178.664 176.300 -0.135 0.000 1.127 277 R CA 1.282 57.305 56.100 -0.128 0.000 0.968 277 R CB -0.518 29.722 30.300 -0.101 0.000 0.861 277 R HN 0.344 nan 8.270 nan 0.000 0.440 278 A N 0.405 123.162 122.820 -0.104 0.000 1.902 278 A HA -0.188 4.130 4.320 -0.002 0.000 0.217 278 A C 2.207 179.672 177.584 -0.198 0.000 1.181 278 A CA 1.841 53.806 52.037 -0.121 0.000 0.623 278 A CB -0.606 18.354 19.000 -0.067 0.000 0.818 278 A HN 0.306 nan 8.150 nan 0.000 0.443 279 S N -0.753 114.837 115.700 -0.183 0.000 2.355 279 S HA -0.141 4.328 4.470 -0.002 0.000 0.222 279 S C 1.949 176.295 174.600 -0.423 0.000 1.031 279 S CA 1.493 59.533 58.200 -0.266 0.000 0.993 279 S CB -0.466 62.663 63.200 -0.118 0.000 0.859 279 S HN 0.486 nan 8.310 nan 0.000 0.453 280 L N 2.037 123.037 121.223 -0.371 0.000 2.042 280 L HA 0.024 4.362 4.340 -0.002 0.000 0.210 280 L C 2.485 179.067 176.870 -0.479 0.000 1.076 280 L CA 2.243 56.761 54.840 -0.536 0.000 0.749 280 L CB -1.274 40.542 42.059 -0.404 0.000 0.893 280 L HN 0.341 nan 8.230 nan 0.000 0.432 281 A N -1.283 121.342 122.820 -0.326 0.000 1.933 281 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 281 A C 2.255 179.691 177.584 -0.247 0.000 1.175 281 A CA 1.957 53.842 52.037 -0.253 0.000 0.628 281 A CB -1.084 17.810 19.000 -0.178 0.000 0.814 281 A HN 0.327 nan 8.150 nan 0.000 0.444 282 V N 0.192 119.933 119.914 -0.288 0.000 2.295 282 V HA -0.283 3.835 4.120 -0.002 0.000 0.246 282 V C 2.410 178.358 176.094 -0.243 0.000 1.049 282 V CA 2.069 64.203 62.300 -0.276 0.000 1.024 282 V CB -0.716 30.854 31.823 -0.423 0.000 0.648 282 V HN 0.581 nan 8.190 nan 0.000 0.447 283 I N -0.299 120.069 120.570 -0.337 0.000 2.264 283 I HA -0.256 3.913 4.170 -0.002 0.000 0.248 283 I C 2.565 178.569 176.117 -0.189 0.000 1.111 283 I CA 1.638 62.760 61.300 -0.296 0.000 1.382 283 I CB -0.331 37.367 38.000 -0.504 0.000 1.060 283 I HN 0.237 nan 8.210 nan 0.000 0.418 284 R N 0.382 120.737 120.500 -0.242 0.000 2.299 284 R HA 0.031 4.370 4.340 -0.002 0.000 0.197 284 R C 1.124 177.378 176.300 -0.076 0.000 0.971 284 R CA 0.274 56.294 56.100 -0.133 0.000 1.030 284 R CB -0.089 30.092 30.300 -0.198 0.000 0.932 284 R HN 0.416 nan 8.270 nan 0.000 0.477 285 S N -0.229 115.418 115.700 -0.088 0.000 2.713 285 S HA 0.110 4.579 4.470 -0.002 0.000 0.277 285 S C 0.592 175.177 174.600 -0.024 0.000 1.168 285 S CA -0.863 57.305 58.200 -0.053 0.000 0.994 285 S CB 1.245 64.407 63.200 -0.064 0.000 1.054 285 S HN -0.100 nan 8.310 nan 0.000 0.555 286 D N 0.470 120.865 120.400 -0.010 0.000 2.178 286 D HA -0.111 4.528 4.640 -0.002 0.000 0.201 286 D C 1.657 177.963 176.300 0.009 0.000 0.980 286 D CA 1.407 55.409 54.000 0.004 0.000 0.842 286 D CB -0.352 40.453 40.800 0.009 0.000 0.948 286 D HN 0.824 nan 8.370 nan 0.000 0.472 287 E N 0.434 120.638 120.200 0.007 0.000 2.106 287 E HA -0.112 4.236 4.350 -0.002 0.000 0.192 287 E C 2.138 178.746 176.600 0.014 0.000 0.984 287 E CA 1.048 57.461 56.400 0.022 0.000 0.806 287 E CB -0.178 29.548 29.700 0.045 0.000 0.750 287 E HN 0.251 nan 8.360 nan 0.000 0.458 288 G N 1.052 109.843 108.800 -0.015 0.000 2.446 288 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.217 288 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.217 288 G C 1.195 176.100 174.900 0.008 0.000 1.168 288 G CA 1.111 46.197 45.100 -0.024 0.000 0.771 288 G HN 0.252 nan 8.290 nan 0.000 0.551 289 D N 0.971 121.379 120.400 0.014 0.000 2.117 289 D HA -0.026 4.612 4.640 -0.002 0.000 0.197 289 D C 2.814 179.134 176.300 0.033 0.000 0.987 289 D CA 1.252 55.268 54.000 0.028 0.000 0.829 289 D CB -0.509 40.307 40.800 0.027 0.000 0.961 289 D HN 0.309 nan 8.370 nan 0.000 0.460 290 A N 0.804 123.642 122.820 0.030 0.000 1.933 290 A HA -0.166 4.152 4.320 -0.002 0.000 0.218 290 A C 2.179 179.788 177.584 0.042 0.000 1.175 290 A CA 1.163 53.221 52.037 0.035 0.000 0.628 290 A CB -0.352 18.668 19.000 0.033 0.000 0.814 290 A HN 0.111 nan 8.150 nan 0.000 0.444 291 R N -0.798 119.727 120.500 0.043 0.000 2.075 291 R HA -0.030 4.309 4.340 -0.002 0.000 0.232 291 R C 2.441 178.777 176.300 0.059 0.000 1.126 291 R CA 1.350 57.481 56.100 0.053 0.000 0.963 291 R CB -0.250 30.082 30.300 0.053 0.000 0.858 291 R HN 0.478 nan 8.270 nan 0.000 0.435 292 R N 0.249 120.781 120.500 0.054 0.000 2.096 292 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 292 R C 2.165 178.500 176.300 0.057 0.000 1.127 292 R CA 1.451 57.587 56.100 0.060 0.000 0.968 292 R CB -0.132 30.203 30.300 0.059 0.000 0.861 292 R HN 0.118 nan 8.270 nan 0.000 0.440 293 E N 1.339 121.570 120.200 0.051 0.000 2.107 293 E HA -0.165 4.183 4.350 -0.002 0.000 0.191 293 E C 1.761 178.393 176.600 0.053 0.000 0.982 293 E CA 1.397 57.826 56.400 0.049 0.000 0.809 293 E CB 0.034 29.761 29.700 0.044 0.000 0.756 293 E HN 0.130 nan 8.360 nan 0.000 0.459 294 K N -0.229 120.204 120.400 0.055 0.000 2.057 294 K HA -0.149 4.169 4.320 -0.002 0.000 0.207 294 K C 2.092 178.735 176.600 0.071 0.000 1.049 294 K CA 1.278 57.602 56.287 0.061 0.000 0.931 294 K CB -0.291 32.246 32.500 0.061 0.000 0.714 294 K HN 0.231 nan 8.250 nan 0.000 0.440 295 L N 1.221 122.490 121.223 0.075 0.000 2.013 295 L HA -0.161 4.178 4.340 -0.002 0.000 0.212 295 L C 2.213 179.123 176.870 0.066 0.000 1.073 295 L CA 2.243 57.132 54.840 0.080 0.000 0.753 295 L CB -0.889 41.221 42.059 0.084 0.000 0.890 295 L HN 0.251 nan 8.230 nan 0.000 0.432 296 A N -0.684 122.172 122.820 0.059 0.000 1.902 296 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 296 A C 2.456 180.075 177.584 0.058 0.000 1.181 296 A CA 1.841 53.911 52.037 0.054 0.000 0.623 296 A CB -1.162 17.868 19.000 0.049 0.000 0.818 296 A HN 0.595 nan 8.150 nan 0.000 0.443 297 A N -0.179 122.676 122.820 0.058 0.000 1.902 297 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 297 A C 2.154 179.780 177.584 0.071 0.000 1.181 297 A CA 1.553 53.626 52.037 0.059 0.000 0.623 297 A CB -0.623 18.411 19.000 0.056 0.000 0.818 297 A HN 0.481 nan 8.150 nan 0.000 0.443 298 L N -0.741 120.529 121.223 0.079 0.000 2.083 298 L HA -0.156 4.183 4.340 -0.002 0.000 0.209 298 L C 2.438 179.373 176.870 0.108 0.000 1.083 298 L CA 1.070 55.965 54.840 0.091 0.000 0.752 298 L CB -0.472 41.641 42.059 0.090 0.000 0.899 298 L HN 0.372 nan 8.230 nan 0.000 0.433 299 I N -0.701 119.925 120.570 0.095 0.000 2.252 299 I HA -0.263 3.905 4.170 -0.002 0.000 0.245 299 I C 2.512 178.708 176.117 0.133 0.000 1.102 299 I CA 1.391 62.763 61.300 0.119 0.000 1.385 299 I CB -0.423 37.623 38.000 0.077 0.000 1.064 299 I HN 0.210 nan 8.210 nan 0.000 0.414 300 T N 0.226 114.832 114.554 0.088 0.000 2.720 300 T HA -0.240 4.109 4.350 -0.002 0.000 0.268 300 T C 2.039 176.774 174.700 0.059 0.000 1.037 300 T CA 1.425 63.562 62.100 0.062 0.000 1.144 300 T CB -0.269 68.628 68.868 0.049 0.000 0.864 300 T HN 0.302 nan 8.240 nan 0.000 0.444 301 R N -0.447 120.102 120.500 0.082 0.000 2.075 301 R HA -0.051 4.288 4.340 -0.002 0.000 0.232 301 R C 2.231 178.578 176.300 0.077 0.000 1.126 301 R CA 1.157 57.302 56.100 0.074 0.000 0.963 301 R CB -0.399 29.953 30.300 0.087 0.000 0.858 301 R HN 0.390 nan 8.270 nan 0.000 0.435 302 F N 1.370 121.311 119.950 -0.016 0.000 2.075 302 F HA -0.112 4.414 4.527 -0.002 0.000 0.297 302 F C 2.187 177.969 175.800 -0.030 0.000 1.113 302 F CA 1.615 59.590 58.000 -0.042 0.000 1.218 302 F CB -0.148 38.807 39.000 -0.075 0.000 0.984 302 F HN -0.107 nan 8.300 nan 0.000 0.472 303 R N -0.051 120.374 120.500 -0.124 0.000 2.115 303 R HA -0.062 4.277 4.340 -0.002 0.000 0.230 303 R C 2.420 178.599 176.300 -0.202 0.000 1.111 303 R CA 1.030 56.998 56.100 -0.221 0.000 0.976 303 R CB -0.733 29.545 30.300 -0.035 0.000 0.870 303 R HN 0.387 nan 8.270 nan 0.000 0.445 304 A N 0.445 123.197 122.820 -0.114 0.000 1.972 304 A HA -0.083 4.236 4.320 -0.002 0.000 0.219 304 A C 2.252 179.770 177.584 -0.109 0.000 1.169 304 A CA 1.742 53.730 52.037 -0.082 0.000 0.635 304 A CB -0.814 18.166 19.000 -0.033 0.000 0.810 304 A HN 0.469 nan 8.150 nan 0.000 0.446 305 G N -1.248 107.456 108.800 -0.160 0.000 2.511 305 G HA2 0.088 4.046 3.960 -0.002 0.000 0.217 305 G HA3 0.088 4.046 3.960 -0.002 0.000 0.217 305 G C 1.270 176.065 174.900 -0.175 0.000 1.133 305 G CA 0.925 45.958 45.100 -0.111 0.000 0.792 305 G HN 0.295 nan 8.290 nan 0.000 0.539 306 V N 0.483 120.197 119.914 -0.333 0.000 3.041 306 V HA -0.134 3.984 4.120 -0.002 0.000 0.260 306 V C 2.681 178.682 176.094 -0.156 0.000 1.105 306 V CA 1.292 63.421 62.300 -0.284 0.000 1.125 306 V CB -0.210 31.351 31.823 -0.437 0.000 0.730 306 V HN 0.432 nan 8.190 nan 0.000 0.479 307 Q N -0.178 119.543 119.800 -0.132 0.000 2.197 307 Q HA -0.234 4.105 4.340 -0.002 0.000 0.207 307 Q C 1.346 177.304 176.000 -0.071 0.000 0.984 307 Q CA 1.614 57.367 55.803 -0.083 0.000 0.869 307 Q CB -0.145 28.557 28.738 -0.061 0.000 0.906 307 Q HN 0.611 nan 8.270 nan 0.000 0.426 308 D N -0.537 119.822 120.400 -0.069 0.000 2.340 308 D HA 0.066 4.704 4.640 -0.002 0.000 0.220 308 D C -0.324 175.901 176.300 -0.125 0.000 1.039 308 D CA 0.300 54.267 54.000 -0.055 0.000 0.866 308 D CB 0.315 41.132 40.800 0.028 0.000 0.913 308 D HN 0.037 nan 8.370 nan 0.000 0.523 309 L N 1.294 122.413 121.223 -0.172 0.000 2.334 309 L HA 0.323 4.661 4.340 -0.002 0.000 0.272 309 L C -1.848 174.822 176.870 -0.333 0.000 1.020 309 L CA -2.258 52.424 54.840 -0.263 0.000 0.812 309 L CB 1.021 43.014 42.059 -0.111 0.000 1.264 309 L HN -0.254 nan 8.230 nan 0.000 0.439 310 P HA 0.166 nan 4.420 nan 0.000 0.237 310 P C -1.019 175.727 177.300 -0.923 0.000 1.723 310 P CA 0.429 63.135 63.100 -0.658 0.000 0.882 310 P CB -0.462 30.848 31.700 -0.650 0.000 1.810 311 F N -1.825 118.075 119.950 -0.084 0.000 2.675 311 F HA 0.599 5.124 4.527 -0.002 0.000 0.324 311 F C 0.581 176.342 175.800 -0.064 0.000 1.106 311 F CA -0.975 56.985 58.000 -0.067 0.000 0.970 311 F CB 1.510 40.470 39.000 -0.067 0.000 1.385 311 F HN -0.369 nan 8.300 nan 0.000 0.489 312 T N 1.432 116.088 114.554 0.171 0.000 2.900 312 T HA 0.708 5.057 4.350 -0.002 0.000 0.295 312 T C -0.748 173.988 174.700 0.059 0.000 1.044 312 T CA -0.481 61.663 62.100 0.073 0.000 0.995 312 T CB 1.113 70.007 68.868 0.043 0.000 1.072 312 T HN 0.400 nan 8.240 nan 0.000 0.473 313 L N 1.986 123.228 121.223 0.031 0.000 2.416 313 L HA 0.845 5.184 4.340 -0.002 0.000 0.263 313 L C 0.665 177.554 176.870 0.031 0.000 1.065 313 L CA -0.998 53.862 54.840 0.035 0.000 0.798 313 L CB 0.775 42.844 42.059 0.017 0.000 1.267 313 L HN 0.694 nan 8.230 nan 0.000 0.467 314 A N -0.435 122.408 122.820 0.037 0.000 2.269 314 A HA 0.282 4.600 4.320 -0.002 0.000 0.327 314 A C -0.442 177.161 177.584 0.031 0.000 1.112 314 A CA -0.411 51.643 52.037 0.028 0.000 0.865 314 A CB 0.653 19.667 19.000 0.024 0.000 1.227 314 A HN 0.705 nan 8.150 nan 0.000 0.498 315 D N 0.803 121.222 120.400 0.031 0.000 2.745 315 D HA 0.187 4.826 4.640 -0.002 0.000 0.229 315 D C -0.226 176.102 176.300 0.046 0.000 1.088 315 D CA 0.621 54.643 54.000 0.037 0.000 1.054 315 D CB -0.463 40.360 40.800 0.038 0.000 1.132 315 D HN 0.343 nan 8.370 nan 0.000 0.464 316 S N 1.086 116.812 115.700 0.044 0.000 2.502 316 S HA 0.335 4.804 4.470 -0.002 0.000 0.304 316 S C 0.396 175.021 174.600 0.041 0.000 1.097 316 S CA -0.770 57.456 58.200 0.043 0.000 1.045 316 S CB 1.162 64.382 63.200 0.033 0.000 1.019 316 S HN 0.374 nan 8.310 nan 0.000 0.481 317 C N 3.834 123.156 119.300 0.038 0.000 2.884 317 C HA 0.434 4.892 4.460 -0.002 0.000 0.287 317 C C 1.292 176.293 174.990 0.018 0.000 1.310 317 C CA 0.039 59.078 59.018 0.035 0.000 1.725 317 C CB -2.023 25.740 27.740 0.038 0.000 2.060 317 C HN 0.880 nan 8.230 nan 0.000 0.618 318 S N 0.151 115.848 115.700 -0.005 0.000 2.748 318 S HA 0.671 5.140 4.470 -0.002 0.000 0.299 318 S C 1.176 175.716 174.600 -0.100 0.000 1.119 318 S CA 0.328 58.493 58.200 -0.058 0.000 0.997 318 S CB 1.002 64.151 63.200 -0.085 0.000 1.223 318 S HN 0.280 nan 8.310 nan 0.000 0.541 319 A N -0.212 122.472 122.820 -0.225 0.000 2.121 319 A HA 0.246 4.564 4.320 -0.002 0.000 0.218 319 A C 0.853 178.340 177.584 -0.162 0.000 1.154 319 A CA 0.520 52.419 52.037 -0.229 0.000 0.679 319 A CB -1.008 17.705 19.000 -0.477 0.000 0.795 319 A HN 0.703 nan 8.150 nan 0.000 0.458 320 I N 1.002 121.467 120.570 -0.176 0.000 2.337 320 I HA 0.149 4.317 4.170 -0.002 0.000 0.291 320 I C -0.371 175.714 176.117 -0.054 0.000 1.046 320 I CA -0.059 61.186 61.300 -0.092 0.000 1.324 320 I CB 1.000 38.931 38.000 -0.115 0.000 1.409 320 I HN 0.145 nan 8.210 nan 0.000 0.494 321 Q N 7.803 127.572 119.800 -0.053 0.000 2.616 321 Q HA 0.367 4.706 4.340 -0.002 0.000 0.250 321 Q C -2.503 173.494 176.000 -0.006 0.000 0.991 321 Q CA -1.860 53.934 55.803 -0.015 0.000 0.707 321 Q CB 1.742 30.445 28.738 -0.057 0.000 1.247 321 Q HN 0.288 nan 8.270 nan 0.000 0.491 322 P HA 0.109 nan 4.420 nan 0.000 0.271 322 P C -0.645 176.675 177.300 0.034 0.000 1.216 322 P CA -0.400 62.704 63.100 0.006 0.000 0.771 322 P CB 0.594 32.297 31.700 0.004 0.000 0.864 323 L N 5.212 126.431 121.223 -0.006 0.000 2.318 323 L HA 0.440 4.779 4.340 -0.002 0.000 0.277 323 L C -0.938 175.908 176.870 -0.040 0.000 1.008 323 L CA -0.376 54.451 54.840 -0.021 0.000 0.846 323 L CB 0.459 42.451 42.059 -0.111 0.000 1.220 323 L HN 0.205 nan 8.230 nan 0.000 0.423 324 I N 5.196 125.784 120.570 0.030 0.000 2.371 324 I HA 0.196 4.364 4.170 -0.002 0.000 0.290 324 I C 0.789 176.985 176.117 0.132 0.000 1.028 324 I CA 0.073 61.401 61.300 0.048 0.000 1.345 324 I CB 1.536 39.560 38.000 0.041 0.000 1.407 324 I HN 0.469 nan 8.210 nan 0.000 0.501 325 V N 4.287 124.267 119.914 0.109 0.000 2.788 325 V HA 0.425 4.544 4.120 -0.002 0.000 0.241 325 V C 1.460 177.626 176.094 0.120 0.000 1.083 325 V CA 1.021 63.435 62.300 0.190 0.000 1.103 325 V CB -0.524 31.359 31.823 0.101 0.000 0.800 325 V HN 1.100 nan 8.190 nan 0.000 0.476 326 G N 0.816 109.654 108.800 0.063 0.000 3.626 326 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.241 326 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.241 326 G C -0.091 174.823 174.900 0.024 0.000 1.824 326 G CA 0.172 45.294 45.100 0.037 0.000 1.511 326 G HN 0.595 nan 8.290 nan 0.000 0.600 327 D N 1.615 122.030 120.400 0.026 0.000 2.302 327 D HA 0.501 5.139 4.640 -0.002 0.000 0.248 327 D C 1.664 177.973 176.300 0.015 0.000 1.094 327 D CA 0.187 54.197 54.000 0.017 0.000 0.897 327 D CB 0.604 41.413 40.800 0.015 0.000 1.200 327 D HN 0.199 nan 8.370 nan 0.000 0.429 328 N N 2.026 120.730 118.700 0.007 0.000 2.166 328 N HA -0.172 4.566 4.740 -0.002 0.000 0.186 328 N C 1.437 176.948 175.510 0.002 0.000 1.019 328 N CA 0.573 53.624 53.050 0.002 0.000 0.856 328 N CB -0.486 38.001 38.487 0.001 0.000 0.993 328 N HN 0.334 nan 8.380 nan 0.000 0.426 329 S N 0.732 116.435 115.700 0.005 0.000 2.387 329 S HA -0.027 4.441 4.470 -0.002 0.000 0.226 329 S C 1.942 176.547 174.600 0.008 0.000 1.026 329 S CA 0.574 58.776 58.200 0.003 0.000 0.972 329 S CB 0.107 63.310 63.200 0.004 0.000 0.814 329 S HN 0.340 nan 8.310 nan 0.000 0.477 330 R N 0.684 121.195 120.500 0.018 0.000 2.096 330 R HA 0.009 4.348 4.340 -0.002 0.000 0.235 330 R C 2.259 178.577 176.300 0.030 0.000 1.127 330 R CA 1.411 57.531 56.100 0.033 0.000 0.968 330 R CB -0.586 29.746 30.300 0.054 0.000 0.861 330 R HN 0.382 nan 8.270 nan 0.000 0.440 331 A N 0.999 123.829 122.820 0.016 0.000 1.877 331 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 331 A C 2.175 179.740 177.584 -0.031 0.000 1.186 331 A CA 1.334 53.365 52.037 -0.010 0.000 0.620 331 A CB -0.607 18.384 19.000 -0.015 0.000 0.822 331 A HN 0.368 nan 8.150 nan 0.000 0.443 332 L N -0.910 120.297 121.223 -0.026 0.000 2.046 332 L HA -0.228 4.110 4.340 -0.002 0.000 0.208 332 L C 2.964 179.808 176.870 -0.043 0.000 1.077 332 L CA 1.408 56.224 54.840 -0.040 0.000 0.747 332 L CB -0.426 41.616 42.059 -0.029 0.000 0.896 332 L HN 0.467 nan 8.230 nan 0.000 0.432 333 Q N -0.357 119.431 119.800 -0.021 0.000 2.002 333 Q HA -0.265 4.074 4.340 -0.002 0.000 0.204 333 Q C 2.320 178.309 176.000 -0.018 0.000 0.988 333 Q CA 1.845 57.641 55.803 -0.013 0.000 0.843 333 Q CB -0.465 28.277 28.738 0.007 0.000 0.908 333 Q HN 0.313 nan 8.270 nan 0.000 0.420 334 L N 0.637 121.854 121.223 -0.009 0.000 1.978 334 L HA -0.251 4.088 4.340 -0.002 0.000 0.218 334 L C 2.296 179.129 176.870 -0.062 0.000 1.075 334 L CA 2.537 57.365 54.840 -0.019 0.000 0.767 334 L CB -1.091 40.948 42.059 -0.033 0.000 0.890 334 L HN 0.240 nan 8.230 nan 0.000 0.434 335 A N -1.334 121.430 122.820 -0.093 0.000 1.972 335 A HA -0.248 4.071 4.320 -0.002 0.000 0.219 335 A C 2.222 179.712 177.584 -0.158 0.000 1.169 335 A CA 1.757 53.708 52.037 -0.143 0.000 0.635 335 A CB -0.615 18.284 19.000 -0.168 0.000 0.810 335 A HN 0.593 nan 8.150 nan 0.000 0.446 336 E N -0.113 120.017 120.200 -0.116 0.000 2.107 336 E HA -0.149 4.199 4.350 -0.002 0.000 0.191 336 E C 2.005 178.571 176.600 -0.057 0.000 0.982 336 E CA 1.396 57.731 56.400 -0.108 0.000 0.809 336 E CB -0.123 29.534 29.700 -0.073 0.000 0.756 336 E HN 0.240 nan 8.360 nan 0.000 0.459 337 K N 0.249 120.632 120.400 -0.028 0.000 2.057 337 K HA -0.076 4.243 4.320 -0.002 0.000 0.207 337 K C 1.909 178.521 176.600 0.019 0.000 1.049 337 K CA 0.902 57.192 56.287 0.006 0.000 0.931 337 K CB -0.623 31.889 32.500 0.020 0.000 0.714 337 K HN 0.222 nan 8.250 nan 0.000 0.440 338 L N 1.300 122.521 121.223 -0.003 0.000 2.079 338 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 338 L C 2.592 179.507 176.870 0.075 0.000 1.081 338 L CA 1.565 56.423 54.840 0.030 0.000 0.752 338 L CB -0.709 41.345 42.059 -0.008 0.000 0.896 338 L HN 0.207 nan 8.230 nan 0.000 0.433 339 R N -0.613 119.888 120.500 0.001 0.000 2.075 339 R HA -0.139 4.199 4.340 -0.002 0.000 0.232 339 R C 2.028 178.474 176.300 0.243 0.000 1.126 339 R CA 1.116 57.254 56.100 0.063 0.000 0.963 339 R CB -0.147 30.018 30.300 -0.226 0.000 0.858 339 R HN 0.355 nan 8.270 nan 0.000 0.435 340 Q N 0.528 120.402 119.800 0.124 0.000 2.234 340 Q HA -0.115 4.223 4.340 -0.002 0.000 0.206 340 Q C 1.404 177.472 176.000 0.114 0.000 0.980 340 Q CA 1.233 57.107 55.803 0.118 0.000 0.869 340 Q CB -0.001 28.777 28.738 0.066 0.000 0.912 340 Q HN 0.455 nan 8.270 nan 0.000 0.436 341 Q N -1.068 118.806 119.800 0.124 0.000 2.222 341 Q HA 0.233 4.571 4.340 -0.002 0.000 0.206 341 Q C 0.418 176.510 176.000 0.153 0.000 0.877 341 Q CA 0.442 56.314 55.803 0.115 0.000 0.958 341 Q CB 0.836 29.636 28.738 0.104 0.000 1.075 341 Q HN 0.471 nan 8.270 nan 0.000 0.483 342 G N 0.713 109.639 108.800 0.210 0.000 2.132 342 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.234 342 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.234 342 G C -0.002 175.148 174.900 0.417 0.000 0.989 342 G CA -0.073 45.169 45.100 0.238 0.000 0.676 342 G HN 0.385 nan 8.290 nan 0.000 0.522 343 C N 0.875 120.433 119.300 0.430 0.000 2.316 343 C HA 0.542 5.000 4.460 -0.002 0.000 0.324 343 C C 0.367 175.592 174.990 0.391 0.000 1.226 343 C CA -1.197 58.086 59.018 0.441 0.000 1.450 343 C CB 0.378 28.349 27.740 0.385 0.000 2.123 343 C HN 0.417 nan 8.230 nan 0.000 0.454 344 W N 5.613 127.032 121.300 0.199 0.000 2.342 344 W HA 0.567 5.226 4.660 -0.002 0.000 0.310 344 W C -0.440 176.133 176.519 0.090 0.000 1.128 344 W CA 0.115 57.464 57.345 0.008 0.000 1.322 344 W CB 1.269 30.638 29.460 -0.152 0.000 1.251 344 W HN 0.641 nan 8.180 nan 0.000 0.439 345 V N 3.131 122.937 119.914 -0.180 0.000 3.126 345 V HA 0.744 4.862 4.120 -0.002 0.000 0.314 345 V C -0.554 175.411 176.094 -0.215 0.000 1.138 345 V CA -0.770 61.490 62.300 -0.067 0.000 1.034 345 V CB 1.823 33.610 31.823 -0.061 0.000 1.075 345 V HN 0.297 nan 8.190 nan 0.000 0.442 346 T N 1.921 116.437 114.554 -0.065 0.000 2.786 346 T HA 0.721 5.070 4.350 -0.002 0.000 0.283 346 T C 0.152 174.823 174.700 -0.048 0.000 0.992 346 T CA 0.128 62.206 62.100 -0.036 0.000 0.954 346 T CB 1.121 70.035 68.868 0.078 0.000 0.934 346 T HN 1.334 nan 8.240 nan 0.000 0.440 347 G N 2.681 111.444 108.800 -0.062 0.000 2.377 347 G HA2 0.597 4.555 3.960 -0.002 0.000 0.299 347 G HA3 0.597 4.555 3.960 -0.002 0.000 0.299 347 G C -0.631 174.257 174.900 -0.020 0.000 1.150 347 G CA -0.538 44.532 45.100 -0.051 0.000 0.847 347 G HN 0.614 nan 8.290 nan 0.000 0.501 348 I N 1.797 122.357 120.570 -0.017 0.000 2.382 348 I HA 0.460 4.628 4.170 -0.002 0.000 0.286 348 I C -0.120 175.992 176.117 -0.009 0.000 1.002 348 I CA -0.853 60.444 61.300 -0.005 0.000 1.135 348 I CB 1.346 39.346 38.000 -0.002 0.000 1.288 348 I HN 0.616 nan 8.210 nan 0.000 0.448 349 R N 5.873 126.370 120.500 -0.005 0.000 2.912 349 R HA 0.798 5.137 4.340 -0.002 0.000 0.262 349 R C -2.916 173.383 176.300 -0.003 0.000 1.057 349 R CA -2.067 54.031 56.100 -0.005 0.000 0.981 349 R CB -0.341 29.956 30.300 -0.005 0.000 1.201 349 R HN 0.173 nan 8.270 nan 0.000 0.484 350 P HA 0.080 nan 4.420 nan 0.000 0.268 350 P C -1.959 175.341 177.300 0.001 0.000 1.208 350 P CA -0.989 62.109 63.100 -0.002 0.000 0.777 350 P CB 0.186 31.885 31.700 -0.002 0.000 0.875 351 P HA 0.011 nan 4.420 nan 0.000 0.255 351 P C 0.873 178.171 177.300 -0.003 0.000 1.248 351 P CA 0.732 63.832 63.100 -0.001 0.000 0.807 351 P CB -0.299 31.402 31.700 0.001 0.000 1.150 352 T N -0.810 113.742 114.554 -0.002 0.000 2.778 352 T HA -0.051 4.297 4.350 -0.002 0.000 0.269 352 T C 1.070 175.763 174.700 -0.012 0.000 1.050 352 T CA 1.242 63.340 62.100 -0.004 0.000 1.137 352 T CB -0.635 68.234 68.868 0.001 0.000 0.860 352 T HN 0.085 nan 8.240 nan 0.000 0.468 353 V N -1.501 118.406 119.914 -0.012 0.000 3.001 353 V HA 0.678 4.797 4.120 -0.002 0.000 0.314 353 V C -3.020 173.065 176.094 -0.014 0.000 1.099 353 V CA -3.151 59.138 62.300 -0.019 0.000 0.989 353 V CB 2.152 33.963 31.823 -0.020 0.000 1.040 353 V HN -0.159 nan 8.190 nan 0.000 0.434 354 P HA 0.290 nan 4.420 nan 0.000 0.275 354 P C 0.861 178.156 177.300 -0.008 0.000 1.228 354 P CA 0.947 64.040 63.100 -0.012 0.000 0.786 354 P CB 1.465 33.156 31.700 -0.014 0.000 0.927 355 A N 3.988 126.805 122.820 -0.005 0.000 1.534 355 A HA -0.275 4.044 4.320 -0.002 0.000 0.355 355 A C 1.619 179.202 177.584 -0.002 0.000 4.590 355 A CA 2.739 54.775 52.037 -0.003 0.000 1.005 355 A CB -2.357 16.641 19.000 -0.003 0.000 0.635 355 A HN 0.732 nan 8.150 nan 0.000 0.506 356 G N -2.340 106.459 108.800 -0.001 0.000 4.433 356 G HA2 0.519 4.478 3.960 -0.002 0.000 0.304 356 G HA3 0.519 4.478 3.960 -0.002 0.000 0.304 356 G C 0.167 175.069 174.900 0.003 0.000 1.254 356 G CA 0.567 45.668 45.100 0.002 0.000 0.999 356 G HN 0.733 nan 8.290 nan 0.000 0.576 357 I N 0.764 121.334 120.570 0.001 0.000 3.813 357 I HA 0.410 4.579 4.170 -0.002 0.000 0.323 357 I C 1.168 177.286 176.117 0.001 0.000 1.536 357 I CA -0.552 60.748 61.300 0.001 0.000 1.083 357 I CB 0.397 38.393 38.000 -0.007 0.000 1.265 357 I HN 0.203 nan 8.210 nan 0.000 0.507 358 A N 2.170 124.992 122.820 0.003 0.000 2.547 358 A HA 0.368 4.687 4.320 -0.002 0.000 0.233 358 A C 0.301 177.883 177.584 -0.003 0.000 1.067 358 A CA 0.519 52.556 52.037 -0.001 0.000 0.763 358 A CB 0.198 19.198 19.000 0.001 0.000 1.007 358 A HN 0.684 nan 8.150 nan 0.000 0.506 359 R N 0.186 120.676 120.500 -0.018 0.000 2.712 359 R HA 0.614 4.953 4.340 -0.002 0.000 0.272 359 R C -1.934 174.332 176.300 -0.056 0.000 1.032 359 R CA -1.025 55.055 56.100 -0.034 0.000 0.874 359 R CB 0.734 31.019 30.300 -0.024 0.000 1.256 359 R HN 0.439 nan 8.270 nan 0.000 0.468 360 L N 1.301 122.470 121.223 -0.090 0.000 2.275 360 L HA 0.542 4.881 4.340 -0.002 0.000 0.288 360 L C 0.322 177.152 176.870 -0.067 0.000 1.046 360 L CA -0.764 54.020 54.840 -0.095 0.000 0.805 360 L CB 1.251 43.223 42.059 -0.145 0.000 1.193 360 L HN 0.527 nan 8.230 nan 0.000 0.426 361 R N 4.306 124.784 120.500 -0.036 0.000 2.391 361 R HA 0.443 4.782 4.340 -0.002 0.000 0.310 361 R C -0.908 175.382 176.300 -0.016 0.000 1.174 361 R CA -0.478 55.611 56.100 -0.020 0.000 1.118 361 R CB 0.233 30.537 30.300 0.007 0.000 1.134 361 R HN 0.623 nan 8.270 nan 0.000 0.524 362 L N 3.183 124.363 121.223 -0.072 0.000 2.395 362 L HA 0.355 4.693 4.340 -0.002 0.000 0.269 362 L C 0.382 177.227 176.870 -0.042 0.000 1.133 362 L CA -0.379 54.400 54.840 -0.100 0.000 0.812 362 L CB 1.602 43.461 42.059 -0.333 0.000 1.125 362 L HN 0.594 nan 8.230 nan 0.000 0.452 363 T N 0.741 115.333 114.554 0.062 0.000 2.812 363 T HA 0.656 5.004 4.350 -0.002 0.000 0.282 363 T C -0.412 174.374 174.700 0.143 0.000 0.990 363 T CA -0.816 61.359 62.100 0.126 0.000 0.960 363 T CB 1.234 70.266 68.868 0.274 0.000 0.948 363 T HN 0.282 nan 8.240 nan 0.000 0.438 364 L N 2.821 124.089 121.223 0.075 0.000 2.375 364 L HA 0.829 5.168 4.340 -0.002 0.000 0.268 364 L C 0.796 177.822 176.870 0.259 0.000 1.058 364 L CA -0.899 53.987 54.840 0.076 0.000 0.803 364 L CB 1.776 43.812 42.059 -0.037 0.000 1.212 364 L HN 1.017 nan 8.230 nan 0.000 0.451 365 T N -2.709 112.089 114.554 0.406 0.000 2.883 365 T HA 0.518 4.867 4.350 -0.002 0.000 0.301 365 T C 0.365 175.211 174.700 0.244 0.000 1.158 365 T CA -0.168 62.132 62.100 0.332 0.000 1.007 365 T CB 1.811 70.823 68.868 0.240 0.000 1.186 365 T HN 0.580 nan 8.240 nan 0.000 0.499 366 A N 0.545 123.461 122.820 0.161 0.000 2.168 366 A HA 0.442 4.761 4.320 -0.002 0.000 0.215 366 A C 2.261 179.884 177.584 0.066 0.000 1.152 366 A CA 1.237 53.341 52.037 0.111 0.000 0.716 366 A CB -1.139 17.918 19.000 0.096 0.000 0.794 366 A HN 1.318 nan 8.150 nan 0.000 0.465 367 A N -0.959 121.870 122.820 0.015 0.000 2.119 367 A HA 0.149 4.468 4.320 -0.002 0.000 0.216 367 A C 0.915 178.404 177.584 -0.157 0.000 1.152 367 A CA 0.220 52.206 52.037 -0.085 0.000 0.708 367 A CB -0.440 18.469 19.000 -0.152 0.000 0.805 367 A HN 0.646 nan 8.150 nan 0.000 0.460 368 H N -0.046 118.990 119.070 -0.056 0.000 2.660 368 H HA 0.379 4.934 4.556 -0.002 0.000 0.374 368 H C 0.081 175.391 175.328 -0.030 0.000 1.291 368 H CA 0.224 56.218 56.048 -0.089 0.000 1.437 368 H CB 0.563 30.302 29.762 -0.038 0.000 1.509 368 H HN 0.285 nan 8.280 nan 0.000 0.614 369 E N 0.640 120.914 120.200 0.123 0.000 2.299 369 E HA 0.113 4.461 4.350 -0.002 0.000 0.260 369 E C 0.765 177.430 176.600 0.109 0.000 0.944 369 E CA -0.748 55.709 56.400 0.096 0.000 0.815 369 E CB 1.359 31.102 29.700 0.072 0.000 1.252 369 E HN 0.547 nan 8.360 nan 0.000 0.418 370 M N 0.760 120.415 119.600 0.091 0.000 2.213 370 M HA -0.164 4.315 4.480 -0.002 0.000 0.263 370 M C 1.807 178.164 176.300 0.095 0.000 1.062 370 M CA 1.557 56.910 55.300 0.090 0.000 1.105 370 M CB -0.998 31.646 32.600 0.073 0.000 1.385 370 M HN 0.464 nan 8.290 nan 0.000 0.417 371 Q N -0.047 119.809 119.800 0.092 0.000 2.364 371 Q HA -0.149 4.190 4.340 -0.002 0.000 0.207 371 Q C 0.696 176.767 176.000 0.119 0.000 0.970 371 Q CA 1.218 57.078 55.803 0.096 0.000 0.888 371 Q CB -0.550 28.241 28.738 0.090 0.000 0.951 371 Q HN 0.435 nan 8.270 nan 0.000 0.469 372 D N 1.495 121.975 120.400 0.134 0.000 2.123 372 D HA -0.061 4.578 4.640 -0.002 0.000 0.200 372 D C 2.068 178.506 176.300 0.229 0.000 0.976 372 D CA 0.614 54.725 54.000 0.186 0.000 0.831 372 D CB -0.024 40.892 40.800 0.194 0.000 0.974 372 D HN 0.194 nan 8.370 nan 0.000 0.469 373 I N 1.853 122.520 120.570 0.162 0.000 2.163 373 I HA -0.210 3.959 4.170 -0.002 0.000 0.243 373 I C 1.665 177.854 176.117 0.118 0.000 1.085 373 I CA 1.256 62.624 61.300 0.112 0.000 1.347 373 I CB -1.109 36.965 38.000 0.123 0.000 1.044 373 I HN -0.066 nan 8.210 nan 0.000 0.408 374 D N 0.262 120.731 120.400 0.114 0.000 2.178 374 D HA -0.204 4.435 4.640 -0.002 0.000 0.201 374 D C 2.287 178.651 176.300 0.107 0.000 0.980 374 D CA 0.989 55.050 54.000 0.101 0.000 0.842 374 D CB -0.193 40.656 40.800 0.081 0.000 0.948 374 D HN 0.189 nan 8.370 nan 0.000 0.472 375 R N 0.655 121.230 120.500 0.125 0.000 2.075 375 R HA -0.059 4.279 4.340 -0.002 0.000 0.232 375 R C 2.058 178.437 176.300 0.132 0.000 1.126 375 R CA 0.724 56.905 56.100 0.135 0.000 0.963 375 R CB -0.939 29.461 30.300 0.166 0.000 0.858 375 R HN 0.162 nan 8.270 nan 0.000 0.435 376 L N 0.396 121.684 121.223 0.108 0.000 2.012 376 L HA -0.092 4.247 4.340 -0.002 0.000 0.210 376 L C 1.979 178.884 176.870 0.059 0.000 1.073 376 L CA 1.828 56.666 54.840 -0.004 0.000 0.748 376 L CB -0.610 41.244 42.059 -0.342 0.000 0.891 376 L HN 0.332 nan 8.230 nan 0.000 0.431 377 L N -0.647 120.644 121.223 0.113 0.000 2.046 377 L HA -0.216 4.122 4.340 -0.002 0.000 0.208 377 L C 2.613 179.656 176.870 0.287 0.000 1.077 377 L CA 1.700 56.646 54.840 0.177 0.000 0.747 377 L CB -0.652 41.511 42.059 0.172 0.000 0.896 377 L HN 0.462 nan 8.230 nan 0.000 0.432 378 E N 0.195 120.512 120.200 0.196 0.000 2.077 378 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 378 E C 2.185 178.889 176.600 0.173 0.000 0.989 378 E CA 1.596 58.091 56.400 0.158 0.000 0.800 378 E CB 0.131 29.880 29.700 0.082 0.000 0.746 378 E HN 0.275 nan 8.360 nan 0.000 0.452 379 V N 1.321 121.317 119.914 0.138 0.000 2.427 379 V HA -0.231 3.887 4.120 -0.002 0.000 0.248 379 V C 2.451 178.620 176.094 0.126 0.000 1.051 379 V CA 1.223 63.594 62.300 0.119 0.000 1.048 379 V CB -0.408 31.475 31.823 0.100 0.000 0.666 379 V HN 0.328 nan 8.190 nan 0.000 0.456 380 L N -0.942 120.353 121.223 0.121 0.000 2.079 380 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 380 L C 2.650 179.631 176.870 0.186 0.000 1.081 380 L CA 1.520 56.440 54.840 0.133 0.000 0.752 380 L CB -0.768 41.342 42.059 0.084 0.000 0.896 380 L HN 0.436 nan 8.230 nan 0.000 0.433 381 H N -0.209 118.932 119.070 0.119 0.000 2.293 381 H HA 0.030 4.585 4.556 -0.002 0.000 0.300 381 H C 0.979 176.342 175.328 0.059 0.000 1.082 381 H CA 1.349 57.444 56.048 0.077 0.000 1.308 381 H CB 0.132 29.923 29.762 0.047 0.000 1.375 381 H HN 0.349 nan 8.280 nan 0.000 0.495 382 G N -0.088 108.833 108.800 0.202 0.000 2.351 382 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.472 382 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.472 382 G C -0.129 174.826 174.900 0.092 0.000 1.570 382 G CA 0.102 45.274 45.100 0.120 0.000 0.921 382 G HN 0.500 nan 8.290 nan 0.000 0.674 383 N N -0.315 118.427 118.700 0.069 0.000 2.416 383 N HA 0.197 4.936 4.740 -0.002 0.000 0.326 383 N C 0.655 176.192 175.510 0.046 0.000 0.742 383 N CA 1.406 54.487 53.050 0.052 0.000 0.558 383 N CB 0.017 38.536 38.487 0.054 0.000 2.406 383 N HN 1.921 nan 8.380 nan 0.000 1.113 384 G N 0.000 108.831 108.800 0.051 0.000 5.446 384 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 384 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 384 G CA 0.000 45.127 45.100 0.044 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925