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 2g6w_1_A DATA FIRST_RESID 2 DATA SEQUENCE SWQEKINAAL DARRAADALR 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 GCWVTAIRPP DATA SEQUENCE TVPAGTARLR 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 0.000 174.575 174.600 -0.042 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 2 S CB 0.000 63.218 63.200 0.031 0.000 0.593 3 W N 0.633 121.933 121.300 0.000 0.000 2.381 3 W HA -0.002 4.657 4.660 -0.001 0.000 0.301 3 W C 2.777 179.296 176.519 0.000 0.000 1.205 3 W CA 1.742 59.087 57.345 0.000 0.000 1.285 3 W CB -0.182 29.278 29.460 -0.001 0.000 1.133 3 W HN 0.859 nan 8.180 nan 0.000 0.521 4 Q N 0.795 120.748 119.800 0.256 0.000 2.079 4 Q HA -0.191 4.147 4.340 -0.003 0.000 0.200 4 Q C 1.744 177.804 176.000 0.100 0.000 0.974 4 Q CA 1.918 57.812 55.803 0.151 0.000 0.840 4 Q CB -0.359 28.442 28.738 0.105 0.000 0.898 4 Q HN 0.325 nan 8.270 nan 0.000 0.430 5 E N -0.158 120.085 120.200 0.071 0.000 2.110 5 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 5 E C 1.779 178.401 176.600 0.036 0.000 0.988 5 E CA 1.196 57.618 56.400 0.037 0.000 0.804 5 E CB -0.121 29.586 29.700 0.011 0.000 0.745 5 E HN 0.285 nan 8.360 nan 0.000 0.458 6 K N 0.766 121.191 120.400 0.040 0.000 2.057 6 K HA -0.155 4.163 4.320 -0.003 0.000 0.206 6 K C 1.961 178.610 176.600 0.081 0.000 1.050 6 K CA 0.973 57.280 56.287 0.033 0.000 0.935 6 K CB 0.089 32.578 32.500 -0.017 0.000 0.715 6 K HN 0.017 nan 8.250 nan 0.000 0.439 7 I N 2.527 123.175 120.570 0.132 0.000 2.163 7 I HA -0.228 3.940 4.170 -0.003 0.000 0.240 7 I C 1.824 177.981 176.117 0.067 0.000 1.081 7 I CA 1.212 62.580 61.300 0.112 0.000 1.353 7 I CB -1.641 36.433 38.000 0.123 0.000 1.054 7 I HN 0.230 nan 8.210 nan 0.000 0.407 8 N N 1.082 119.818 118.700 0.059 0.000 2.272 8 N HA -0.101 4.637 4.740 -0.003 0.000 0.185 8 N C 1.714 177.244 175.510 0.032 0.000 1.014 8 N CA 1.448 54.523 53.050 0.041 0.000 0.870 8 N CB -0.068 38.441 38.487 0.036 0.000 0.975 8 N HN 0.414 nan 8.380 nan 0.000 0.433 9 A N -0.090 122.749 122.820 0.032 0.000 2.063 9 A HA 0.400 4.718 4.320 -0.003 0.000 0.211 9 A C 2.152 179.750 177.584 0.022 0.000 1.177 9 A CA 0.814 52.864 52.037 0.022 0.000 0.759 9 A CB -0.175 18.834 19.000 0.014 0.000 0.857 9 A HN 0.220 nan 8.150 nan 0.000 0.468 10 A N -0.245 122.593 122.820 0.030 0.000 2.014 10 A HA 0.173 4.491 4.320 -0.003 0.000 0.218 10 A C 2.015 179.616 177.584 0.028 0.000 1.163 10 A CA 0.998 53.053 52.037 0.030 0.000 0.652 10 A CB -0.340 18.684 19.000 0.041 0.000 0.808 10 A HN 0.444 nan 8.150 nan 0.000 0.449 11 L N -1.030 120.211 121.223 0.029 0.000 2.051 11 L HA -0.056 4.281 4.340 -0.003 0.000 0.202 11 L C 2.108 178.991 176.870 0.021 0.000 1.097 11 L CA 1.009 55.864 54.840 0.026 0.000 0.762 11 L CB -0.729 41.347 42.059 0.027 0.000 0.913 11 L HN 0.186 nan 8.230 nan 0.000 0.447 12 D N 0.802 121.215 120.400 0.021 0.000 2.248 12 D HA -0.223 4.415 4.640 -0.003 0.000 0.191 12 D C 1.127 177.436 176.300 0.015 0.000 1.013 12 D CA 1.664 55.675 54.000 0.017 0.000 0.883 12 D CB -0.191 40.619 40.800 0.016 0.000 0.915 12 D HN 0.314 nan 8.370 nan 0.000 0.448 13 A N 1.013 123.842 122.820 0.015 0.000 3.118 13 A HA 0.205 4.523 4.320 -0.003 0.000 0.256 13 A C 0.137 177.729 177.584 0.013 0.000 1.667 13 A CA -0.115 51.930 52.037 0.012 0.000 1.338 13 A CB -0.216 18.791 19.000 0.011 0.000 1.127 13 A HN -0.039 nan 8.150 nan 0.000 0.634 14 R N 0.724 121.232 120.500 0.014 0.000 2.670 14 R HA 0.437 4.775 4.340 -0.003 0.000 0.289 14 R C -0.496 175.812 176.300 0.013 0.000 0.965 14 R CA -0.702 55.406 56.100 0.014 0.000 0.899 14 R CB 2.041 32.351 30.300 0.016 0.000 1.173 14 R HN 0.585 nan 8.270 nan 0.000 0.456 15 R N 0.547 121.054 120.500 0.011 0.000 2.560 15 R HA 0.305 4.643 4.340 -0.003 0.000 0.270 15 R C 0.970 177.277 176.300 0.012 0.000 1.074 15 R CA -0.096 56.011 56.100 0.010 0.000 1.140 15 R CB 0.930 31.235 30.300 0.008 0.000 1.073 15 R HN 0.713 nan 8.270 nan 0.000 0.527 16 A N 1.951 124.778 122.820 0.012 0.000 1.839 16 A HA -0.076 4.242 4.320 -0.003 0.000 0.213 16 A C 1.714 179.306 177.584 0.013 0.000 1.274 16 A CA 1.388 53.433 52.037 0.013 0.000 0.608 16 A CB -1.165 17.842 19.000 0.012 0.000 0.920 16 A HN 0.783 nan 8.150 nan 0.000 0.465 17 A N -0.591 122.236 122.820 0.011 0.000 2.265 17 A HA 0.059 4.377 4.320 -0.003 0.000 0.203 17 A C 1.142 178.731 177.584 0.009 0.000 1.285 17 A CA 1.547 53.590 52.037 0.009 0.000 0.839 17 A CB -0.946 18.058 19.000 0.007 0.000 0.758 17 A HN 0.649 nan 8.150 nan 0.000 0.502 18 D N -0.046 120.360 120.400 0.010 0.000 2.306 18 D HA 0.456 5.094 4.640 -0.003 0.000 0.282 18 D C 0.822 177.130 176.300 0.012 0.000 1.195 18 D CA 1.064 55.070 54.000 0.010 0.000 0.955 18 D CB 0.150 40.955 40.800 0.009 0.000 0.921 18 D HN 0.147 nan 8.370 nan 0.000 0.269 19 A N 0.696 123.524 122.820 0.014 0.000 3.214 19 A HA 0.357 4.675 4.320 -0.003 0.000 0.304 19 A C -0.802 176.793 177.584 0.019 0.000 0.969 19 A CA -0.409 51.637 52.037 0.016 0.000 0.986 19 A CB -0.180 18.828 19.000 0.014 0.000 1.073 19 A HN 0.325 nan 8.150 nan 0.000 0.487 20 L N 1.477 122.713 121.223 0.021 0.000 2.322 20 L HA 0.689 5.027 4.340 -0.003 0.000 0.279 20 L C -0.816 176.071 176.870 0.030 0.000 1.036 20 L CA -0.153 54.701 54.840 0.024 0.000 0.807 20 L CB 1.204 43.277 42.059 0.023 0.000 1.226 20 L HN 0.548 nan 8.230 nan 0.000 0.433 21 R N 4.921 125.439 120.500 0.030 0.000 2.514 21 R HA 0.476 4.814 4.340 -0.003 0.000 0.296 21 R C -0.973 175.349 176.300 0.038 0.000 1.012 21 R CA -0.803 55.319 56.100 0.037 0.000 0.897 21 R CB 2.175 32.492 30.300 0.029 0.000 1.184 21 R HN 0.625 nan 8.270 nan 0.000 0.440 22 R N 1.551 122.086 120.500 0.058 0.000 2.732 22 R HA 0.461 4.799 4.340 -0.003 0.000 0.278 22 R C -0.556 175.776 176.300 0.053 0.000 0.976 22 R CA -0.703 55.432 56.100 0.059 0.000 0.963 22 R CB 1.573 31.919 30.300 0.075 0.000 1.150 22 R HN 0.501 nan 8.270 nan 0.000 0.478 23 R N 2.671 123.178 120.500 0.011 0.000 2.346 23 R HA 0.232 4.570 4.340 -0.003 0.000 0.311 23 R C -1.208 175.077 176.300 -0.025 0.000 0.983 23 R CA -0.663 55.383 56.100 -0.089 0.000 0.880 23 R CB 1.071 31.313 30.300 -0.096 0.000 1.100 23 R HN 0.525 nan 8.270 nan 0.000 0.453 24 Y N 0.582 120.923 120.300 0.068 0.000 2.331 24 Y HA 0.510 5.058 4.550 -0.003 0.000 0.338 24 Y C -2.247 173.661 175.900 0.012 0.000 0.992 24 Y CA -3.735 54.403 58.100 0.064 0.000 1.121 24 Y CB 0.209 38.749 38.460 0.134 0.000 1.184 24 Y HN 0.419 nan 8.280 nan 0.000 0.469 25 P HA 0.324 nan 4.420 nan 0.000 0.280 25 P C -0.736 176.603 177.300 0.064 0.000 1.244 25 P CA -0.359 62.772 63.100 0.051 0.000 0.784 25 P CB 1.977 33.700 31.700 0.038 0.000 0.913 26 V N -1.051 118.873 119.914 0.018 0.000 2.864 26 V HA 0.725 4.843 4.120 -0.003 0.000 0.314 26 V C 0.972 177.058 176.094 -0.014 0.000 1.073 26 V CA -0.284 62.007 62.300 -0.014 0.000 0.956 26 V CB 1.353 33.145 31.823 -0.053 0.000 1.023 26 V HN 0.564 nan 8.190 nan 0.000 0.435 27 A N 1.629 124.440 122.820 -0.015 0.000 2.016 27 A HA 0.257 4.575 4.320 -0.003 0.000 0.217 27 A C 0.948 178.533 177.584 0.001 0.000 1.162 27 A CA 0.880 52.913 52.037 -0.006 0.000 0.662 27 A CB -0.196 18.801 19.000 -0.005 0.000 0.812 27 A HN 0.846 nan 8.150 nan 0.000 0.450 28 Q N -1.979 117.820 119.800 -0.002 0.000 2.268 28 Q HA 0.465 4.803 4.340 -0.003 0.000 0.266 28 Q C -0.001 175.999 176.000 -0.000 0.000 1.006 28 Q CA 0.370 56.189 55.803 0.027 0.000 0.824 28 Q CB 1.647 30.408 28.738 0.039 0.000 1.306 28 Q HN 0.223 nan 8.270 nan 0.000 0.424 29 G N 0.044 108.854 108.800 0.016 0.000 3.104 29 G HA2 0.436 4.394 3.960 -0.003 0.000 0.237 29 G HA3 0.436 4.394 3.960 -0.003 0.000 0.237 29 G C 0.004 174.912 174.900 0.015 0.000 1.035 29 G CA 0.420 45.514 45.100 -0.010 0.000 0.844 29 G HN 0.543 nan 8.290 nan 0.000 0.531 30 A N 0.064 122.923 122.820 0.065 0.000 2.318 30 A HA 0.830 5.148 4.320 -0.003 0.000 0.324 30 A C 0.778 178.411 177.584 0.082 0.000 1.170 30 A CA 0.346 52.424 52.037 0.068 0.000 0.810 30 A CB 0.753 19.787 19.000 0.057 0.000 1.198 30 A HN 1.737 nan 8.150 nan 0.000 0.484 31 G N 1.460 110.260 108.800 0.001 0.000 2.484 31 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.225 31 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.225 31 G C 0.927 175.649 174.900 -0.298 0.000 1.250 31 G CA 0.492 45.540 45.100 -0.087 0.000 0.926 31 G HN 1.069 nan 8.290 nan 0.000 0.581 32 R N -0.670 119.546 120.500 -0.473 0.000 2.075 32 R HA 0.065 4.403 4.340 -0.003 0.000 0.232 32 R C 0.709 176.473 176.300 -0.893 0.000 1.126 32 R CA 1.382 56.896 56.100 -0.976 0.000 0.963 32 R CB -0.037 29.740 30.300 -0.872 0.000 0.858 32 R HN 0.495 nan 8.270 nan 0.000 0.435 33 W N 0.054 121.201 121.300 -0.255 0.000 2.578 33 W HA 0.513 5.171 4.660 -0.004 0.000 0.353 33 W C -0.904 175.545 176.519 -0.117 0.000 1.088 33 W CA -0.872 56.379 57.345 -0.158 0.000 1.235 33 W CB 1.086 30.458 29.460 -0.145 0.000 1.362 33 W HN -0.081 nan 8.180 nan 0.000 0.592 34 L N 2.125 123.474 121.223 0.210 0.000 2.438 34 L HA 0.670 5.008 4.340 -0.003 0.000 0.270 34 L C -1.453 175.490 176.870 0.122 0.000 0.972 34 L CA -0.750 54.113 54.840 0.038 0.000 0.831 34 L CB 1.482 43.434 42.059 -0.177 0.000 1.273 34 L HN 0.183 nan 8.230 nan 0.000 0.405 35 V N 4.277 124.209 119.914 0.031 0.000 2.384 35 V HA 0.893 5.011 4.120 -0.003 0.000 0.287 35 V C -0.048 176.036 176.094 -0.017 0.000 1.020 35 V CA -0.241 62.085 62.300 0.044 0.000 0.850 35 V CB 1.146 32.973 31.823 0.007 0.000 0.987 35 V HN 0.841 nan 8.190 nan 0.000 0.436 36 A N 3.006 125.850 122.820 0.040 0.000 2.427 36 A HA 0.682 5.000 4.320 -0.003 0.000 0.298 36 A C -0.198 177.439 177.584 0.089 0.000 1.036 36 A CA -0.600 51.423 52.037 -0.023 0.000 0.701 36 A CB 0.931 19.753 19.000 -0.296 0.000 1.250 36 A HN 0.835 nan 8.150 nan 0.000 0.412 37 D N 2.383 122.819 120.400 0.061 0.000 2.706 37 D HA -0.190 4.448 4.640 -0.003 0.000 0.230 37 D C -0.023 176.309 176.300 0.054 0.000 1.184 37 D CA 2.012 56.052 54.000 0.066 0.000 0.628 37 D CB -0.761 40.092 40.800 0.089 0.000 1.019 37 D HN 0.742 nan 8.370 nan 0.000 0.415 38 D N -2.211 118.208 120.400 0.031 0.000 3.046 38 D HA -0.209 4.429 4.640 -0.003 0.000 0.210 38 D C 0.161 176.453 176.300 -0.014 0.000 1.124 38 D CA 0.952 54.955 54.000 0.004 0.000 0.986 38 D CB -0.212 40.587 40.800 -0.003 0.000 1.118 38 D HN 0.345 nan 8.370 nan 0.000 0.416 39 R N 1.113 121.621 120.500 0.013 0.000 2.312 39 R HA 0.330 4.668 4.340 -0.003 0.000 0.311 39 R C 0.750 176.983 176.300 -0.110 0.000 1.004 39 R CA -0.267 55.776 56.100 -0.096 0.000 0.902 39 R CB 0.921 31.118 30.300 -0.171 0.000 1.073 39 R HN 0.143 nan 8.270 nan 0.000 0.457 40 Q N 2.820 122.511 119.800 -0.181 0.000 2.293 40 Q HA 0.292 4.630 4.340 -0.003 0.000 0.251 40 Q C -0.744 175.221 176.000 -0.059 0.000 0.930 40 Q CA 0.092 55.858 55.803 -0.062 0.000 0.893 40 Q CB 1.201 29.826 28.738 -0.187 0.000 1.215 40 Q HN 0.421 nan 8.270 nan 0.000 0.425 41 Y N -0.045 120.434 120.300 0.297 0.000 2.524 41 Y HA 0.317 4.864 4.550 -0.003 0.000 0.347 41 Y C -0.111 175.982 175.900 0.322 0.000 1.005 41 Y CA -0.850 57.448 58.100 0.330 0.000 1.025 41 Y CB 1.409 40.044 38.460 0.292 0.000 1.275 41 Y HN 0.431 nan 8.280 nan 0.000 0.460 42 L N 3.062 124.450 121.223 0.274 0.000 2.513 42 L HA 0.072 4.410 4.340 -0.003 0.000 0.272 42 L C 0.098 176.801 176.870 -0.277 0.000 1.187 42 L CA 0.141 54.801 54.840 -0.299 0.000 0.895 42 L CB 0.115 42.025 42.059 -0.249 0.000 1.147 42 L HN 0.571 nan 8.230 nan 0.000 0.483 43 N N 3.699 122.151 118.700 -0.413 0.000 2.420 43 N HA 0.187 4.925 4.740 -0.003 0.000 0.249 43 N C -0.595 174.718 175.510 -0.328 0.000 1.033 43 N CA -0.045 52.895 53.050 -0.183 0.000 0.944 43 N CB 0.435 38.850 38.487 -0.121 0.000 1.113 43 N HN 0.313 nan 8.380 nan 0.000 0.502 44 F N 1.335 121.389 119.950 0.173 0.000 2.908 44 F HA 0.176 4.701 4.527 -0.003 0.000 0.328 44 F C 1.310 177.168 175.800 0.096 0.000 1.211 44 F CA -0.318 57.717 58.000 0.058 0.000 1.291 44 F CB 0.387 39.345 39.000 -0.070 0.000 0.962 44 F HN 0.543 nan 8.300 nan 0.000 0.505 45 S N -2.266 113.590 115.700 0.261 0.000 2.817 45 S HA 0.136 4.604 4.470 -0.003 0.000 0.262 45 S C 0.431 175.149 174.600 0.198 0.000 1.051 45 S CA -0.047 58.307 58.200 0.257 0.000 1.185 45 S CB -0.300 63.125 63.200 0.374 0.000 1.152 45 S HN 0.125 nan 8.310 nan 0.000 0.653 46 S N 1.524 117.312 115.700 0.146 0.000 2.693 46 S HA 0.534 5.002 4.470 -0.003 0.000 0.276 46 S C 0.234 174.849 174.600 0.025 0.000 1.192 46 S CA -0.541 57.705 58.200 0.077 0.000 0.994 46 S CB 0.696 63.916 63.200 0.033 0.000 1.012 46 S HN 0.186 nan 8.310 nan 0.000 0.550 47 N N 0.483 119.112 118.700 -0.117 0.000 2.235 47 N HA 0.150 4.888 4.740 -0.003 0.000 0.209 47 N C -0.614 174.456 175.510 -0.734 0.000 1.122 47 N CA 0.042 52.797 53.050 -0.492 0.000 0.845 47 N CB -0.064 38.240 38.487 -0.305 0.000 1.004 47 N HN 0.710 nan 8.380 nan 0.000 0.499 48 D N 0.155 120.374 120.400 -0.301 0.000 2.848 48 D HA -0.037 4.601 4.640 -0.003 0.000 0.232 48 D C 0.586 176.868 176.300 -0.030 0.000 1.107 48 D CA -0.146 53.763 54.000 -0.153 0.000 1.020 48 D CB -0.306 40.471 40.800 -0.039 0.000 1.148 48 D HN 0.105 nan 8.370 nan 0.000 0.453 49 Y N 0.039 120.400 120.300 0.102 0.000 2.228 49 Y HA -0.162 4.386 4.550 -0.003 0.000 0.285 49 Y C 1.830 177.778 175.900 0.081 0.000 1.178 49 Y CA 0.834 58.995 58.100 0.101 0.000 1.202 49 Y CB -0.417 38.111 38.460 0.112 0.000 0.974 49 Y HN 0.307 nan 8.280 nan 0.000 0.527 50 L N -1.250 120.087 121.223 0.190 0.000 2.667 50 L HA 0.318 4.656 4.340 -0.003 0.000 0.232 50 L C 1.571 178.492 176.870 0.084 0.000 1.138 50 L CA 0.375 55.285 54.840 0.117 0.000 0.921 50 L CB -0.215 41.882 42.059 0.062 0.000 1.180 50 L HN 0.323 nan 8.230 nan 0.000 0.487 51 G N 0.571 109.418 108.800 0.079 0.000 2.233 51 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.270 51 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.270 51 G C 0.704 175.656 174.900 0.086 0.000 1.011 51 G CA 0.229 45.366 45.100 0.062 0.000 0.762 51 G HN 0.223 nan 8.290 nan 0.000 0.511 52 L N 0.835 122.095 121.223 0.062 0.000 2.418 52 L HA 0.190 4.528 4.340 -0.003 0.000 0.218 52 L C 2.684 179.576 176.870 0.037 0.000 1.125 52 L CA 2.023 56.897 54.840 0.056 0.000 0.835 52 L CB -0.562 41.483 42.059 -0.024 0.000 0.953 52 L HN 0.456 nan 8.230 nan 0.000 0.454 53 S N -0.790 114.913 115.700 0.005 0.000 2.402 53 S HA -0.207 4.261 4.470 -0.003 0.000 0.233 53 S C 1.615 176.068 174.600 -0.245 0.000 1.030 53 S CA 1.230 59.356 58.200 -0.123 0.000 1.003 53 S CB -0.264 62.854 63.200 -0.137 0.000 0.813 53 S HN 0.590 nan 8.310 nan 0.000 0.477 54 H N -0.654 118.401 119.070 -0.025 0.000 2.542 54 H HA 0.165 4.719 4.556 -0.003 0.000 0.283 54 H C 0.176 175.504 175.328 -0.001 0.000 1.059 54 H CA -0.221 55.807 56.048 -0.032 0.000 1.162 54 H CB -0.248 29.492 29.762 -0.038 0.000 1.539 54 H HN 0.458 nan 8.280 nan 0.000 0.543 55 H N 3.044 122.119 119.070 0.009 0.000 2.964 55 H HA -0.007 4.547 4.556 -0.004 0.000 0.328 55 H C -1.689 173.633 175.328 -0.010 0.000 1.030 55 H CA -1.394 54.654 56.048 -0.000 0.000 1.445 55 H CB 1.692 31.440 29.762 -0.024 0.000 1.449 55 H HN 0.112 nan 8.280 nan 0.000 0.581 56 P HA -0.101 nan 4.420 nan 0.000 0.220 56 P C 1.093 178.461 177.300 0.113 0.000 1.148 56 P CA 1.201 64.292 63.100 -0.014 0.000 0.803 56 P CB 0.272 31.916 31.700 -0.093 0.000 0.782 57 Q N -0.912 119.083 119.800 0.325 0.000 2.172 57 Q HA -0.018 4.320 4.340 -0.003 0.000 0.200 57 Q C 2.133 178.212 176.000 0.131 0.000 0.964 57 Q CA 0.927 56.858 55.803 0.213 0.000 0.855 57 Q CB -0.381 28.470 28.738 0.188 0.000 0.918 57 Q HN 0.302 nan 8.270 nan 0.000 0.444 58 I N 0.287 120.942 120.570 0.143 0.000 2.233 58 I HA -0.246 3.922 4.170 -0.003 0.000 0.243 58 I C 2.103 178.269 176.117 0.083 0.000 1.093 58 I CA 0.988 62.324 61.300 0.061 0.000 1.380 58 I CB -0.245 37.760 38.000 0.009 0.000 1.067 58 I HN 0.165 nan 8.210 nan 0.000 0.413 59 I N 0.623 121.225 120.570 0.053 0.000 2.248 59 I HA -0.332 3.836 4.170 -0.003 0.000 0.248 59 I C 2.805 178.996 176.117 0.123 0.000 1.107 59 I CA 1.494 62.815 61.300 0.035 0.000 1.373 59 I CB -0.381 37.614 38.000 -0.008 0.000 1.055 59 I HN 0.195 nan 8.210 nan 0.000 0.418 60 R N 0.795 121.357 120.500 0.103 0.000 2.090 60 R HA -0.107 4.231 4.340 -0.003 0.000 0.228 60 R C 2.373 178.740 176.300 0.111 0.000 1.110 60 R CA 1.316 57.472 56.100 0.094 0.000 0.973 60 R CB -0.190 30.150 30.300 0.066 0.000 0.869 60 R HN 0.352 nan 8.270 nan 0.000 0.440 61 A N 0.703 123.593 122.820 0.118 0.000 1.969 61 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 61 A C 1.919 179.601 177.584 0.163 0.000 1.169 61 A CA 1.052 53.155 52.037 0.111 0.000 0.635 61 A CB -0.964 18.086 19.000 0.084 0.000 0.810 61 A HN 0.716 nan 8.150 nan 0.000 0.445 62 W N 0.718 122.021 121.300 0.005 0.000 2.381 62 W HA -0.159 4.499 4.660 -0.004 0.000 0.301 62 W C 1.898 178.425 176.519 0.013 0.000 1.205 62 W CA 1.855 59.205 57.345 0.008 0.000 1.285 62 W CB -0.322 29.137 29.460 -0.002 0.000 1.133 62 W HN 0.514 nan 8.180 nan 0.000 0.521 63 Q N -0.119 119.848 119.800 0.280 0.000 2.049 63 Q HA -0.214 4.124 4.340 -0.003 0.000 0.198 63 Q C 2.362 178.387 176.000 0.040 0.000 0.971 63 Q CA 1.358 57.250 55.803 0.148 0.000 0.833 63 Q CB -0.497 28.330 28.738 0.149 0.000 0.896 63 Q HN 0.214 nan 8.270 nan 0.000 0.434 64 Q N -0.303 119.521 119.800 0.040 0.000 2.230 64 Q HA -0.074 4.264 4.340 -0.003 0.000 0.202 64 Q C 2.133 178.115 176.000 -0.029 0.000 0.963 64 Q CA 1.249 57.048 55.803 -0.005 0.000 0.866 64 Q CB -0.173 28.564 28.738 -0.002 0.000 0.931 64 Q HN 0.495 nan 8.270 nan 0.000 0.452 65 G N 0.902 109.710 108.800 0.015 0.000 2.440 65 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.218 65 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.218 65 G C 1.505 176.427 174.900 0.035 0.000 1.154 65 G CA 1.171 46.322 45.100 0.086 0.000 0.767 65 G HN 0.447 nan 8.290 nan 0.000 0.552 66 A N 0.324 123.099 122.820 -0.075 0.000 1.969 66 A HA 0.080 4.398 4.320 -0.003 0.000 0.218 66 A C 2.170 179.704 177.584 -0.083 0.000 1.169 66 A CA 2.073 54.049 52.037 -0.102 0.000 0.635 66 A CB -0.276 18.635 19.000 -0.148 0.000 0.810 66 A HN 0.374 nan 8.150 nan 0.000 0.445 67 E N -0.399 119.746 120.200 -0.092 0.000 2.107 67 E HA -0.157 4.191 4.350 -0.003 0.000 0.191 67 E C 2.141 178.629 176.600 -0.187 0.000 0.982 67 E CA 1.420 57.754 56.400 -0.110 0.000 0.809 67 E CB -0.198 29.449 29.700 -0.089 0.000 0.756 67 E HN 0.707 nan 8.360 nan 0.000 0.459 68 Q N -1.536 118.084 119.800 -0.300 0.000 2.123 68 Q HA -0.040 4.298 4.340 -0.003 0.000 0.199 68 Q C 0.657 176.226 176.000 -0.718 0.000 0.966 68 Q CA 1.158 56.587 55.803 -0.623 0.000 0.845 68 Q CB 0.142 28.262 28.738 -1.030 0.000 0.907 68 Q HN 0.340 nan 8.270 nan 0.000 0.439 69 F N -1.118 118.770 119.950 -0.104 0.000 2.729 69 F HA 0.331 4.856 4.527 -0.004 0.000 0.315 69 F C 1.029 176.766 175.800 -0.104 0.000 1.102 69 F CA -0.055 57.879 58.000 -0.110 0.000 1.204 69 F CB 1.029 39.944 39.000 -0.143 0.000 1.052 69 F HN 0.179 nan 8.300 nan 0.000 0.551 70 G N 1.433 110.247 108.800 0.022 0.000 2.601 70 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.261 70 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.261 70 G C 0.469 175.354 174.900 -0.026 0.000 1.289 70 G CA 0.072 45.166 45.100 -0.009 0.000 0.920 70 G HN -0.021 nan 8.290 nan 0.000 0.571 71 I N 1.118 121.660 120.570 -0.046 0.000 4.728 71 I HA 0.318 4.486 4.170 -0.003 0.000 0.233 71 I C 2.381 178.459 176.117 -0.065 0.000 1.004 71 I CA 1.318 62.566 61.300 -0.087 0.000 1.677 71 I CB -1.705 36.245 38.000 -0.083 0.000 1.509 71 I HN 0.942 nan 8.210 nan 0.000 0.463 72 G N 1.085 109.863 108.800 -0.037 0.000 2.491 72 G HA2 0.167 4.125 3.960 -0.003 0.000 0.238 72 G HA3 0.167 4.125 3.960 -0.003 0.000 0.238 72 G C 1.043 175.938 174.900 -0.007 0.000 1.277 72 G CA 0.525 45.615 45.100 -0.017 0.000 0.851 72 G HN 0.507 nan 8.290 nan 0.000 0.573 73 S N 0.875 116.582 115.700 0.011 0.000 2.453 73 S HA 0.196 4.664 4.470 -0.003 0.000 0.231 73 S C 2.017 176.634 174.600 0.029 0.000 1.005 73 S CA 1.050 59.267 58.200 0.028 0.000 0.949 73 S CB -0.091 63.165 63.200 0.094 0.000 0.774 73 S HN 2.284 nan 8.310 nan 0.000 0.510 74 G N -0.057 108.758 108.800 0.024 0.000 2.279 74 G HA2 0.145 4.103 3.960 -0.003 0.000 0.223 74 G HA3 0.145 4.103 3.960 -0.003 0.000 0.223 74 G C 0.628 175.544 174.900 0.027 0.000 1.015 74 G CA -0.043 45.071 45.100 0.023 0.000 0.621 74 G HN 1.688 nan 8.290 nan 0.000 0.506 75 G N -0.924 107.896 108.800 0.034 0.000 2.392 75 G HA2 0.587 4.545 3.960 -0.003 0.000 0.260 75 G HA3 0.587 4.545 3.960 -0.003 0.000 0.260 75 G C -0.211 174.709 174.900 0.034 0.000 1.226 75 G CA 0.772 45.893 45.100 0.034 0.000 0.913 75 G HN 1.587 nan 8.290 nan 0.000 0.483 76 S N -0.442 115.277 115.700 0.031 0.000 2.593 76 S HA 0.468 4.936 4.470 -0.003 0.000 0.269 76 S C 1.827 176.444 174.600 0.029 0.000 1.334 76 S CA 0.924 59.136 58.200 0.020 0.000 1.015 76 S CB 0.847 64.052 63.200 0.007 0.000 0.912 76 S HN 1.771 nan 8.310 nan 0.000 0.541 77 G N 1.037 109.842 108.800 0.008 0.000 2.470 77 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.220 77 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.220 77 G C 0.788 175.612 174.900 -0.126 0.000 1.121 77 G CA 0.663 45.737 45.100 -0.042 0.000 0.766 77 G HN 0.866 nan 8.290 nan 0.000 0.553 78 H N -1.559 117.414 119.070 -0.162 0.000 2.526 78 H HA 0.406 4.960 4.556 -0.003 0.000 0.274 78 H C 1.196 176.463 175.328 -0.103 0.000 0.999 78 H CA -0.037 55.909 56.048 -0.170 0.000 1.157 78 H CB 0.540 30.163 29.762 -0.231 0.000 1.407 78 H HN 0.240 nan 8.280 nan 0.000 0.568 79 V N -1.105 118.828 119.914 0.032 0.000 6.580 79 V HA 0.090 4.208 4.120 -0.003 0.000 0.148 79 V C 1.272 177.387 176.094 0.035 0.000 1.377 79 V CA 0.325 62.641 62.300 0.027 0.000 1.053 79 V CB 0.462 32.302 31.823 0.028 0.000 2.181 79 V HN 0.297 nan 8.190 nan 0.000 0.312 80 S N -0.074 115.650 115.700 0.041 0.000 2.568 80 S HA 0.224 4.692 4.470 -0.003 0.000 0.232 80 S C 1.185 175.822 174.600 0.061 0.000 0.975 80 S CA 0.489 58.717 58.200 0.045 0.000 0.949 80 S CB 0.303 63.522 63.200 0.031 0.000 0.829 80 S HN 0.856 nan 8.310 nan 0.000 0.479 81 G N 0.487 109.335 108.800 0.080 0.000 3.371 81 G HA2 0.158 4.116 3.960 -0.003 0.000 0.248 81 G HA3 0.158 4.116 3.960 -0.003 0.000 0.248 81 G C -0.351 174.680 174.900 0.219 0.000 1.161 81 G CA -0.299 44.868 45.100 0.112 0.000 0.796 81 G HN 0.514 nan 8.290 nan 0.000 0.539 82 Y N 2.532 122.858 120.300 0.042 0.000 2.594 82 Y HA 0.541 5.088 4.550 -0.004 0.000 0.342 82 Y C 0.449 176.392 175.900 0.072 0.000 1.010 82 Y CA -1.913 56.237 58.100 0.084 0.000 1.270 82 Y CB 0.410 38.847 38.460 -0.037 0.000 1.125 82 Y HN 0.037 nan 8.280 nan 0.000 0.513 83 S N 3.788 119.418 115.700 -0.116 0.000 2.610 83 S HA 0.248 4.716 4.470 -0.003 0.000 0.273 83 S C 1.387 175.627 174.600 -0.600 0.000 1.274 83 S CA -0.193 57.734 58.200 -0.455 0.000 1.023 83 S CB 0.908 63.676 63.200 -0.719 0.000 0.962 83 S HN 0.841 nan 8.310 nan 0.000 0.523 84 V N 2.982 122.633 119.914 -0.438 0.000 2.439 84 V HA -0.133 3.985 4.120 -0.003 0.000 0.253 84 V C 1.981 177.852 176.094 -0.371 0.000 1.074 84 V CA 2.160 64.247 62.300 -0.355 0.000 1.076 84 V CB -1.573 30.138 31.823 -0.187 0.000 0.664 84 V HN 0.707 nan 8.190 nan 0.000 0.461 85 V N 0.753 120.366 119.914 -0.502 0.000 2.427 85 V HA -0.233 3.885 4.120 -0.003 0.000 0.248 85 V C 2.503 178.395 176.094 -0.337 0.000 1.051 85 V CA 2.487 64.518 62.300 -0.448 0.000 1.048 85 V CB -1.264 30.158 31.823 -0.668 0.000 0.666 85 V HN 0.654 nan 8.190 nan 0.000 0.456 86 H N -0.255 118.614 119.070 -0.335 0.000 2.353 86 H HA -0.217 4.336 4.556 -0.004 0.000 0.300 86 H C 2.471 177.694 175.328 -0.175 0.000 1.090 86 H CA 1.800 57.716 56.048 -0.220 0.000 1.327 86 H CB 0.097 29.746 29.762 -0.187 0.000 1.383 86 H HN 0.432 nan 8.280 nan 0.000 0.508 87 Q N 0.668 120.329 119.800 -0.231 0.000 2.119 87 Q HA -0.122 4.216 4.340 -0.003 0.000 0.201 87 Q C 2.411 178.390 176.000 -0.036 0.000 0.972 87 Q CA 1.028 56.767 55.803 -0.107 0.000 0.847 87 Q CB -0.028 28.540 28.738 -0.284 0.000 0.903 87 Q HN 0.479 nan 8.270 nan 0.000 0.433 88 A N 0.817 123.584 122.820 -0.087 0.000 1.898 88 A HA -0.157 4.161 4.320 -0.003 0.000 0.216 88 A C 1.969 179.537 177.584 -0.027 0.000 1.181 88 A CA 1.202 53.208 52.037 -0.052 0.000 0.620 88 A CB -0.726 18.229 19.000 -0.076 0.000 0.819 88 A HN 0.477 nan 8.150 nan 0.000 0.442 89 L N 0.264 121.465 121.223 -0.036 0.000 1.989 89 L HA -0.178 4.159 4.340 -0.003 0.000 0.211 89 L C 2.172 179.063 176.870 0.035 0.000 1.071 89 L CA 2.519 57.347 54.840 -0.021 0.000 0.749 89 L CB -0.935 41.102 42.059 -0.036 0.000 0.890 89 L HN 0.548 nan 8.230 nan 0.000 0.431 90 E N -0.424 119.817 120.200 0.068 0.000 2.048 90 E HA -0.300 4.048 4.350 -0.003 0.000 0.202 90 E C 2.046 178.706 176.600 0.101 0.000 1.021 90 E CA 2.014 58.475 56.400 0.102 0.000 0.825 90 E CB -0.232 29.541 29.700 0.123 0.000 0.756 90 E HN 0.618 nan 8.360 nan 0.000 0.454 91 E N 0.535 120.783 120.200 0.080 0.000 2.085 91 E HA -0.238 4.110 4.350 -0.003 0.000 0.194 91 E C 2.068 178.719 176.600 0.086 0.000 0.994 91 E CA 1.307 57.754 56.400 0.078 0.000 0.801 91 E CB -0.101 29.631 29.700 0.053 0.000 0.743 91 E HN 0.305 nan 8.360 nan 0.000 0.453 92 E N 0.474 120.711 120.200 0.062 0.000 2.153 92 E HA -0.181 4.167 4.350 -0.003 0.000 0.194 92 E C 2.108 178.795 176.600 0.144 0.000 0.988 92 E CA 0.756 57.193 56.400 0.062 0.000 0.811 92 E CB -0.036 29.660 29.700 -0.006 0.000 0.746 92 E HN 0.232 nan 8.360 nan 0.000 0.466 93 L N 0.388 121.717 121.223 0.177 0.000 2.044 93 L HA -0.119 4.219 4.340 -0.003 0.000 0.205 93 L C 2.581 179.647 176.870 0.327 0.000 1.075 93 L CA 1.033 56.071 54.840 0.329 0.000 0.747 93 L CB -0.475 41.768 42.059 0.307 0.000 0.903 93 L HN 0.120 nan 8.230 nan 0.000 0.435 94 A N -0.349 122.605 122.820 0.223 0.000 1.883 94 A HA -0.265 4.053 4.320 -0.003 0.000 0.217 94 A C 2.343 180.059 177.584 0.219 0.000 1.186 94 A CA 1.948 54.113 52.037 0.214 0.000 0.624 94 A CB -0.599 18.504 19.000 0.172 0.000 0.822 94 A HN 0.433 nan 8.150 nan 0.000 0.444 95 E N -1.171 119.142 120.200 0.188 0.000 2.077 95 E HA -0.238 4.109 4.350 -0.003 0.000 0.193 95 E C 1.846 178.555 176.600 0.181 0.000 0.989 95 E CA 1.664 58.159 56.400 0.159 0.000 0.800 95 E CB -0.379 29.394 29.700 0.122 0.000 0.746 95 E HN 0.750 nan 8.360 nan 0.000 0.452 96 W N 1.269 122.565 121.300 -0.007 0.000 2.335 96 W HA -0.154 4.504 4.660 -0.004 0.000 0.311 96 W C 1.836 178.270 176.519 -0.141 0.000 1.213 96 W CA 1.549 58.845 57.345 -0.081 0.000 1.274 96 W CB -0.518 28.925 29.460 -0.028 0.000 1.148 96 W HN 0.056 nan 8.180 nan 0.000 0.498 97 L N 0.173 121.364 121.223 -0.053 0.000 2.640 97 L HA 0.343 4.681 4.340 -0.003 0.000 0.230 97 L C 1.604 178.584 176.870 0.184 0.000 1.123 97 L CA 0.552 55.286 54.840 -0.176 0.000 0.900 97 L CB -0.669 41.349 42.059 -0.069 0.000 1.146 97 L HN 0.190 nan 8.230 nan 0.000 0.484 98 G N -0.517 108.391 108.800 0.180 0.000 2.182 98 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.248 98 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.248 98 G C -0.317 174.623 174.900 0.066 0.000 1.042 98 G CA -0.218 44.993 45.100 0.185 0.000 0.775 98 G HN 0.196 nan 8.290 nan 0.000 0.501 99 Y N -0.813 119.526 120.300 0.066 0.000 2.631 99 Y HA 0.673 5.221 4.550 -0.003 0.000 0.328 99 Y C 1.629 177.557 175.900 0.047 0.000 1.118 99 Y CA -0.268 57.858 58.100 0.043 0.000 1.206 99 Y CB 1.444 39.923 38.460 0.032 0.000 1.337 99 Y HN 0.153 nan 8.280 nan 0.000 0.515 100 S N 0.329 116.146 115.700 0.195 0.000 2.388 100 S HA 0.169 4.636 4.470 -0.003 0.000 0.223 100 S C 0.418 175.098 174.600 0.134 0.000 1.034 100 S CA 0.621 58.895 58.200 0.125 0.000 0.963 100 S CB 0.095 63.344 63.200 0.083 0.000 0.827 100 S HN 0.510 nan 8.310 nan 0.000 0.481 101 R N 0.170 120.764 120.500 0.156 0.000 2.837 101 R HA 0.797 5.134 4.340 -0.003 0.000 0.271 101 R C -1.231 175.133 176.300 0.107 0.000 0.993 101 R CA -0.344 55.826 56.100 0.118 0.000 0.931 101 R CB 1.574 31.930 30.300 0.094 0.000 1.206 101 R HN 0.258 nan 8.270 nan 0.000 0.474 102 A N 1.903 124.778 122.820 0.093 0.000 2.449 102 A HA 0.703 5.021 4.320 -0.003 0.000 0.302 102 A C -1.449 176.180 177.584 0.075 0.000 1.048 102 A CA -0.647 51.440 52.037 0.083 0.000 0.708 102 A CB 1.479 20.545 19.000 0.109 0.000 1.274 102 A HN 0.343 nan 8.150 nan 0.000 0.410 103 L N 2.358 123.627 121.223 0.077 0.000 2.362 103 L HA 0.485 4.823 4.340 -0.003 0.000 0.275 103 L C -0.379 176.479 176.870 -0.019 0.000 0.998 103 L CA -0.206 54.633 54.840 -0.001 0.000 0.820 103 L CB 1.217 43.278 42.059 0.003 0.000 1.270 103 L HN 0.698 nan 8.230 nan 0.000 0.415 104 L N 3.022 124.165 121.223 -0.133 0.000 2.395 104 L HA 0.463 4.801 4.340 -0.003 0.000 0.269 104 L C -0.709 175.936 176.870 -0.376 0.000 1.133 104 L CA -0.098 54.691 54.840 -0.086 0.000 0.812 104 L CB 0.866 42.888 42.059 -0.062 0.000 1.125 104 L HN 0.340 nan 8.230 nan 0.000 0.452 105 F N 1.005 120.964 119.950 0.014 0.000 2.613 105 F HA 0.292 4.817 4.527 -0.004 0.000 0.314 105 F C 0.652 176.463 175.800 0.019 0.000 1.075 105 F CA -0.585 57.417 58.000 0.003 0.000 0.945 105 F CB 1.677 40.666 39.000 -0.019 0.000 1.310 105 F HN 0.210 nan 8.300 nan 0.000 0.467 106 I N 0.934 121.642 120.570 0.229 0.000 2.761 106 I HA 0.016 4.184 4.170 -0.003 0.000 0.261 106 I C 0.469 176.673 176.117 0.144 0.000 1.198 106 I CA 0.929 62.320 61.300 0.151 0.000 1.482 106 I CB -0.398 37.675 38.000 0.122 0.000 1.100 106 I HN 0.469 nan 8.210 nan 0.000 0.445 107 S N -2.739 113.051 115.700 0.150 0.000 2.611 107 S HA 0.504 4.972 4.470 -0.003 0.000 0.268 107 S C 0.708 175.326 174.600 0.030 0.000 1.156 107 S CA -0.415 57.840 58.200 0.091 0.000 0.817 107 S CB 0.552 63.827 63.200 0.125 0.000 1.122 107 S HN 0.061 nan 8.310 nan 0.000 0.466 108 G N 0.395 109.174 108.800 -0.035 0.000 2.418 108 G HA2 -0.010 3.948 3.960 -0.003 0.000 0.217 108 G HA3 -0.010 3.948 3.960 -0.003 0.000 0.217 108 G C 0.966 175.799 174.900 -0.112 0.000 1.158 108 G CA 0.607 45.621 45.100 -0.143 0.000 0.771 108 G HN 0.570 nan 8.290 nan 0.000 0.545 109 F N 1.813 121.714 119.950 -0.082 0.000 2.091 109 F HA -0.090 4.436 4.527 -0.002 0.000 0.299 109 F C 3.053 178.794 175.800 -0.100 0.000 1.103 109 F CA 1.412 59.383 58.000 -0.049 0.000 1.228 109 F CB -0.102 38.902 39.000 0.007 0.000 0.984 109 F HN 0.247 nan 8.300 nan 0.000 0.477 110 A N -0.319 122.582 122.820 0.134 0.000 1.877 110 A HA -0.088 4.229 4.320 -0.003 0.000 0.216 110 A C 2.358 179.757 177.584 -0.309 0.000 1.186 110 A CA 1.734 53.797 52.037 0.044 0.000 0.620 110 A CB -1.392 17.722 19.000 0.190 0.000 0.822 110 A HN 0.347 nan 8.150 nan 0.000 0.443 111 A N 0.351 122.844 122.820 -0.546 0.000 1.858 111 A HA -0.220 4.098 4.320 -0.003 0.000 0.216 111 A C 1.979 179.151 177.584 -0.686 0.000 1.190 111 A CA 1.872 53.195 52.037 -1.190 0.000 0.617 111 A CB -0.724 17.822 19.000 -0.757 0.000 0.827 111 A HN 0.548 nan 8.150 nan 0.000 0.443 112 N N -0.493 117.967 118.700 -0.401 0.000 2.043 112 N HA -0.205 4.533 4.740 -0.003 0.000 0.193 112 N C 1.895 177.258 175.510 -0.245 0.000 1.037 112 N CA 1.781 54.661 53.050 -0.283 0.000 0.851 112 N CB -0.585 37.757 38.487 -0.243 0.000 1.027 112 N HN 0.562 nan 8.380 nan 0.000 0.422 113 Q N 0.943 120.609 119.800 -0.223 0.000 2.096 113 Q HA -0.062 4.276 4.340 -0.003 0.000 0.208 113 Q C 1.834 177.575 176.000 -0.432 0.000 0.993 113 Q CA 2.133 57.789 55.803 -0.244 0.000 0.862 113 Q CB -0.659 27.982 28.738 -0.162 0.000 0.915 113 Q HN 0.406 nan 8.270 nan 0.000 0.416 114 A N -0.992 121.519 122.820 -0.514 0.000 1.898 114 A HA -0.094 4.224 4.320 -0.003 0.000 0.216 114 A C 2.292 179.785 177.584 -0.152 0.000 1.181 114 A CA 1.493 53.279 52.037 -0.418 0.000 0.620 114 A CB -0.758 18.153 19.000 -0.149 0.000 0.819 114 A HN 0.257 nan 8.150 nan 0.000 0.442 115 V N 0.180 119.994 119.914 -0.167 0.000 2.237 115 V HA -0.290 3.828 4.120 -0.003 0.000 0.245 115 V C 2.432 178.532 176.094 0.009 0.000 1.046 115 V CA 2.203 64.483 62.300 -0.034 0.000 1.007 115 V CB -0.741 31.034 31.823 -0.079 0.000 0.638 115 V HN 0.569 nan 8.190 nan 0.000 0.445 116 I N 0.315 120.860 120.570 -0.043 0.000 2.127 116 I HA -0.293 3.875 4.170 -0.003 0.000 0.241 116 I C 2.679 178.807 176.117 0.018 0.000 1.075 116 I CA 1.723 63.016 61.300 -0.011 0.000 1.334 116 I CB -0.621 37.358 38.000 -0.035 0.000 1.040 116 I HN 0.298 nan 8.210 nan 0.000 0.405 117 A N 0.502 123.319 122.820 -0.006 0.000 1.892 117 A HA -0.239 4.079 4.320 -0.003 0.000 0.218 117 A C 2.463 180.114 177.584 0.112 0.000 1.188 117 A CA 2.235 54.306 52.037 0.056 0.000 0.631 117 A CB -0.995 18.047 19.000 0.070 0.000 0.822 117 A HN 0.471 nan 8.150 nan 0.000 0.447 118 A N -1.580 121.327 122.820 0.145 0.000 2.016 118 A HA 0.134 4.451 4.320 -0.003 0.000 0.217 118 A C 2.157 179.914 177.584 0.288 0.000 1.162 118 A CA 1.501 53.671 52.037 0.222 0.000 0.662 118 A CB -0.330 18.842 19.000 0.286 0.000 0.812 118 A HN 0.521 nan 8.150 nan 0.000 0.450 119 M N -1.290 118.439 119.600 0.215 0.000 2.534 119 M HA 0.211 4.689 4.480 -0.003 0.000 0.263 119 M C -0.378 175.964 176.300 0.071 0.000 1.152 119 M CA 0.392 55.795 55.300 0.171 0.000 1.145 119 M CB 0.213 32.892 32.600 0.130 0.000 1.333 119 M HN 0.198 nan 8.290 nan 0.000 0.477 120 M N 0.534 120.168 119.600 0.058 0.000 2.268 120 M HA 0.527 5.005 4.480 -0.003 0.000 0.344 120 M C -0.233 176.079 176.300 0.021 0.000 1.106 120 M CA -0.620 54.694 55.300 0.024 0.000 1.010 120 M CB 0.750 33.364 32.600 0.022 0.000 1.649 120 M HN -0.037 nan 8.290 nan 0.000 0.443 121 A N 3.327 126.148 122.820 0.001 0.000 2.309 121 A HA 0.637 4.955 4.320 -0.003 0.000 0.317 121 A C 0.960 178.542 177.584 -0.004 0.000 1.134 121 A CA -0.607 51.428 52.037 -0.003 0.000 0.866 121 A CB 1.073 20.062 19.000 -0.017 0.000 1.329 121 A HN 0.886 nan 8.150 nan 0.000 0.477 122 K N -0.302 120.096 120.400 -0.004 0.000 2.209 122 K HA -0.140 4.178 4.320 -0.003 0.000 0.204 122 K C 0.560 177.155 176.600 -0.008 0.000 1.048 122 K CA 2.098 58.383 56.287 -0.003 0.000 0.940 122 K CB -0.114 32.386 32.500 -0.001 0.000 0.729 122 K HN 0.587 nan 8.250 nan 0.000 0.451 123 E N 1.187 121.378 120.200 -0.015 0.000 2.435 123 E HA 0.019 4.367 4.350 -0.003 0.000 0.195 123 E C -0.227 176.359 176.600 -0.024 0.000 1.029 123 E CA 0.420 56.808 56.400 -0.020 0.000 0.865 123 E CB 0.135 29.819 29.700 -0.026 0.000 0.833 123 E HN 0.339 nan 8.360 nan 0.000 0.510 124 D N 0.149 120.534 120.400 -0.024 0.000 2.387 124 D HA 0.225 4.863 4.640 -0.003 0.000 0.251 124 D C -0.098 176.192 176.300 -0.018 0.000 1.141 124 D CA -0.258 53.724 54.000 -0.029 0.000 0.987 124 D CB 0.901 41.682 40.800 -0.032 0.000 1.116 124 D HN -0.107 nan 8.370 nan 0.000 0.491 125 R N 0.624 121.113 120.500 -0.018 0.000 2.686 125 R HA 0.569 4.907 4.340 -0.003 0.000 0.286 125 R C -1.185 175.118 176.300 0.004 0.000 0.969 125 R CA -0.597 55.499 56.100 -0.008 0.000 0.898 125 R CB 1.008 31.299 30.300 -0.014 0.000 1.183 125 R HN 0.382 nan 8.270 nan 0.000 0.456 126 I N 3.128 123.707 120.570 0.016 0.000 2.378 126 I HA 0.389 4.556 4.170 -0.003 0.000 0.291 126 I C -0.339 175.806 176.117 0.048 0.000 0.992 126 I CA -0.813 60.507 61.300 0.033 0.000 1.154 126 I CB 1.998 40.016 38.000 0.029 0.000 1.315 126 I HN 0.706 nan 8.210 nan 0.000 0.448 127 A N 5.979 128.846 122.820 0.078 0.000 2.273 127 A HA 0.828 5.145 4.320 -0.003 0.000 0.320 127 A C -0.280 177.464 177.584 0.268 0.000 1.358 127 A CA -0.379 51.744 52.037 0.144 0.000 0.910 127 A CB 0.593 19.644 19.000 0.086 0.000 1.159 127 A HN 0.757 nan 8.150 nan 0.000 0.526 128 A N 2.287 125.217 122.820 0.183 0.000 2.355 128 A HA 0.631 4.949 4.320 -0.003 0.000 0.324 128 A C -0.267 177.120 177.584 -0.328 0.000 1.117 128 A CA -0.604 51.466 52.037 0.056 0.000 0.785 128 A CB 0.681 19.688 19.000 0.012 0.000 1.254 128 A HN 0.766 nan 8.150 nan 0.000 0.453 129 D N 1.207 121.251 120.400 -0.594 0.000 2.458 129 D HA -0.031 4.607 4.640 -0.003 0.000 0.243 129 D C 1.248 177.332 176.300 -0.360 0.000 1.146 129 D CA -0.011 53.434 54.000 -0.926 0.000 0.877 129 D CB 0.622 41.254 40.800 -0.280 0.000 1.176 129 D HN 0.643 nan 8.370 nan 0.000 0.461 130 R N 3.555 123.859 120.500 -0.327 0.000 2.154 130 R HA -0.165 4.173 4.340 -0.003 0.000 0.248 130 R C 1.442 177.685 176.300 -0.095 0.000 1.155 130 R CA 1.148 57.163 56.100 -0.142 0.000 0.979 130 R CB -0.061 30.188 30.300 -0.084 0.000 0.869 130 R HN 0.585 nan 8.270 nan 0.000 0.452 131 L N 0.934 122.099 121.223 -0.096 0.000 2.592 131 L HA 0.134 4.472 4.340 -0.003 0.000 0.227 131 L C 0.450 177.402 176.870 0.136 0.000 1.127 131 L CA -0.360 54.431 54.840 -0.081 0.000 0.884 131 L CB 0.215 42.044 42.059 -0.385 0.000 1.065 131 L HN -0.054 nan 8.230 nan 0.000 0.457 132 S N -0.042 115.769 115.700 0.185 0.000 2.599 132 S HA -0.113 4.355 4.470 -0.003 0.000 0.303 132 S C 0.520 175.189 174.600 0.115 0.000 1.267 132 S CA -0.045 58.264 58.200 0.182 0.000 1.055 132 S CB -0.161 63.086 63.200 0.077 0.000 0.790 132 S HN 0.287 nan 8.310 nan 0.000 0.500 133 H N 1.844 120.922 119.070 0.014 0.000 3.134 133 H HA -0.077 4.477 4.556 -0.004 0.000 0.326 133 H C 1.573 176.851 175.328 -0.084 0.000 1.017 133 H CA 0.523 56.551 56.048 -0.034 0.000 1.359 133 H CB 0.369 30.081 29.762 -0.083 0.000 1.300 133 H HN 0.800 nan 8.280 nan 0.000 0.596 134 A N 3.857 126.326 122.820 -0.585 0.000 1.940 134 A HA -0.314 4.004 4.320 -0.003 0.000 0.221 134 A C 2.580 179.990 177.584 -0.289 0.000 1.190 134 A CA 2.653 54.477 52.037 -0.355 0.000 0.647 134 A CB -1.076 17.756 19.000 -0.281 0.000 0.821 134 A HN 0.868 nan 8.150 nan 0.000 0.457 135 S N -0.634 114.753 115.700 -0.523 0.000 2.370 135 S HA -0.143 4.325 4.470 -0.003 0.000 0.226 135 S C 1.765 176.191 174.600 -0.291 0.000 1.033 135 S CA 1.607 59.347 58.200 -0.767 0.000 1.011 135 S CB -0.539 61.894 63.200 -1.279 0.000 0.852 135 S HN 0.249 nan 8.310 nan 0.000 0.457 136 L N 0.755 121.884 121.223 -0.156 0.000 2.005 136 L HA 0.123 4.461 4.340 -0.003 0.000 0.207 136 L C 2.553 179.387 176.870 -0.060 0.000 1.072 136 L CA 1.302 56.086 54.840 -0.094 0.000 0.744 136 L CB -1.610 40.420 42.059 -0.049 0.000 0.895 136 L HN 0.311 nan 8.230 nan 0.000 0.433 137 L N -0.587 120.605 121.223 -0.051 0.000 2.056 137 L HA -0.125 4.213 4.340 -0.003 0.000 0.207 137 L C 2.608 179.471 176.870 -0.013 0.000 1.078 137 L CA 1.335 56.158 54.840 -0.028 0.000 0.749 137 L CB -1.079 40.963 42.059 -0.029 0.000 0.901 137 L HN 0.327 nan 8.230 nan 0.000 0.433 138 E N -0.107 120.087 120.200 -0.009 0.000 2.012 138 E HA -0.249 4.099 4.350 -0.003 0.000 0.197 138 E C 2.167 178.791 176.600 0.039 0.000 1.007 138 E CA 1.568 57.992 56.400 0.040 0.000 0.816 138 E CB -0.064 29.705 29.700 0.115 0.000 0.762 138 E HN 0.386 nan 8.360 nan 0.000 0.451 139 A N 1.257 124.094 122.820 0.028 0.000 1.927 139 A HA -0.246 4.072 4.320 -0.003 0.000 0.220 139 A C 2.395 179.984 177.584 0.008 0.000 1.185 139 A CA 2.848 54.894 52.037 0.015 0.000 0.639 139 A CB -0.765 18.221 19.000 -0.024 0.000 0.820 139 A HN 0.367 nan 8.150 nan 0.000 0.451 140 A N -1.356 121.464 122.820 -0.000 0.000 1.969 140 A HA -0.016 4.302 4.320 -0.003 0.000 0.218 140 A C 2.433 180.025 177.584 0.013 0.000 1.169 140 A CA 1.987 54.027 52.037 0.005 0.000 0.635 140 A CB -0.742 18.259 19.000 0.002 0.000 0.810 140 A HN 0.610 nan 8.150 nan 0.000 0.445 141 S N -0.897 114.812 115.700 0.015 0.000 2.461 141 S HA 0.065 4.533 4.470 -0.003 0.000 0.228 141 S C 1.750 176.365 174.600 0.025 0.000 1.005 141 S CA 0.812 59.023 58.200 0.019 0.000 0.942 141 S CB -0.353 62.858 63.200 0.018 0.000 0.776 141 S HN 0.496 nan 8.310 nan 0.000 0.514 142 L N 0.728 121.970 121.223 0.031 0.000 2.249 142 L HA 0.166 4.504 4.340 -0.003 0.000 0.207 142 L C 1.469 178.360 176.870 0.036 0.000 1.090 142 L CA 0.094 54.957 54.840 0.038 0.000 0.802 142 L CB -0.598 41.492 42.059 0.051 0.000 0.947 142 L HN 0.248 nan 8.230 nan 0.000 0.453 143 S N 0.825 116.544 115.700 0.031 0.000 2.553 143 S HA -0.024 4.444 4.470 -0.003 0.000 0.293 143 S C -1.180 173.434 174.600 0.025 0.000 1.296 143 S CA -0.921 57.297 58.200 0.029 0.000 1.046 143 S CB 0.578 63.791 63.200 0.022 0.000 0.810 143 S HN 0.068 nan 8.310 nan 0.000 0.505 144 P HA 0.024 nan 4.420 nan 0.000 0.233 144 P C 0.451 177.758 177.300 0.012 0.000 1.167 144 P CA 0.258 63.368 63.100 0.017 0.000 0.770 144 P CB -0.340 31.369 31.700 0.016 0.000 0.837 145 S N -0.544 115.163 115.700 0.012 0.000 2.617 145 S HA 0.109 4.577 4.470 -0.003 0.000 0.259 145 S C 0.295 174.899 174.600 0.007 0.000 1.301 145 S CA -0.689 57.515 58.200 0.006 0.000 0.984 145 S CB 0.323 63.526 63.200 0.005 0.000 0.954 145 S HN 0.076 nan 8.310 nan 0.000 0.572 146 Q N 0.266 120.068 119.800 0.004 0.000 2.294 146 Q HA 0.394 4.732 4.340 -0.003 0.000 0.257 146 Q C -1.241 174.765 176.000 0.010 0.000 0.955 146 Q CA -0.778 55.028 55.803 0.006 0.000 0.936 146 Q CB 0.696 29.435 28.738 0.001 0.000 1.188 146 Q HN 0.652 nan 8.270 nan 0.000 0.420 147 L N 5.165 126.396 121.223 0.013 0.000 2.290 147 L HA 0.392 4.730 4.340 -0.003 0.000 0.284 147 L C -1.018 175.862 176.870 0.018 0.000 1.078 147 L CA 0.340 55.190 54.840 0.016 0.000 0.815 147 L CB 0.735 42.802 42.059 0.014 0.000 1.162 147 L HN 0.609 nan 8.230 nan 0.000 0.435 148 R N 4.413 124.928 120.500 0.024 0.000 2.561 148 R HA 0.472 4.810 4.340 -0.003 0.000 0.297 148 R C -0.874 175.447 176.300 0.035 0.000 0.969 148 R CA -0.983 55.132 56.100 0.026 0.000 0.879 148 R CB 1.794 32.103 30.300 0.015 0.000 1.178 148 R HN 0.552 nan 8.270 nan 0.000 0.445 149 R N 2.541 123.054 120.500 0.022 0.000 2.207 149 R HA 0.282 4.620 4.340 -0.003 0.000 0.334 149 R C -0.131 176.165 176.300 -0.005 0.000 1.013 149 R CA -0.372 55.719 56.100 -0.015 0.000 0.858 149 R CB 0.061 30.346 30.300 -0.024 0.000 1.094 149 R HN 0.442 nan 8.270 nan 0.000 0.457 150 F N 0.364 120.237 119.950 -0.128 0.000 2.379 150 F HA 0.705 5.230 4.527 -0.003 0.000 0.332 150 F C 0.524 176.357 175.800 0.055 0.000 1.096 150 F CA -1.723 56.126 58.000 -0.253 0.000 1.105 150 F CB 0.742 39.525 39.000 -0.362 0.000 1.189 150 F HN 0.559 nan 8.300 nan 0.000 0.515 151 A N 1.847 124.946 122.820 0.465 0.000 2.565 151 A HA -0.021 4.297 4.320 -0.003 0.000 0.237 151 A C -0.017 177.664 177.584 0.161 0.000 1.053 151 A CA -0.153 52.047 52.037 0.272 0.000 0.755 151 A CB -0.698 18.473 19.000 0.285 0.000 0.980 151 A HN 0.979 nan 8.150 nan 0.000 0.506 152 H N 2.336 121.364 119.070 -0.070 0.000 3.192 152 H HA -0.049 4.505 4.556 -0.003 0.000 0.295 152 H C 0.855 176.166 175.328 -0.029 0.000 0.943 152 H CA 1.872 57.814 56.048 -0.176 0.000 1.416 152 H CB -0.163 29.456 29.762 -0.239 0.000 1.434 152 H HN 0.802 nan 8.280 nan 0.000 0.565 153 N N 2.086 120.591 118.700 -0.325 0.000 2.713 153 N HA -0.252 4.486 4.740 -0.003 0.000 0.251 153 N C -0.939 174.622 175.510 0.085 0.000 1.117 153 N CA 1.427 54.398 53.050 -0.131 0.000 0.770 153 N CB -0.995 37.242 38.487 -0.416 0.000 1.137 153 N HN 0.725 nan 8.380 nan 0.000 0.566 154 D N 0.548 121.103 120.400 0.257 0.000 2.456 154 D HA 0.327 4.965 4.640 -0.003 0.000 0.219 154 D C 1.143 177.513 176.300 0.115 0.000 1.126 154 D CA -0.372 53.742 54.000 0.190 0.000 0.890 154 D CB 0.619 41.563 40.800 0.241 0.000 1.025 154 D HN -0.075 nan 8.370 nan 0.000 0.511 155 V N 3.167 123.092 119.914 0.019 0.000 2.667 155 V HA -0.153 3.965 4.120 -0.003 0.000 0.252 155 V C 2.350 178.407 176.094 -0.060 0.000 1.065 155 V CA 1.509 63.760 62.300 -0.081 0.000 1.083 155 V CB -0.436 31.360 31.823 -0.045 0.000 0.692 155 V HN 0.542 nan 8.190 nan 0.000 0.468 156 T N -1.006 113.553 114.554 0.009 0.000 2.746 156 T HA -0.223 4.125 4.350 -0.003 0.000 0.267 156 T C 1.957 176.701 174.700 0.073 0.000 1.039 156 T CA 1.935 64.053 62.100 0.030 0.000 1.142 156 T CB -0.324 68.565 68.868 0.036 0.000 0.866 156 T HN 0.560 nan 8.240 nan 0.000 0.444 157 H N 1.052 120.107 119.070 -0.024 0.000 2.357 157 H HA 0.060 4.614 4.556 -0.003 0.000 0.301 157 H C 2.084 177.362 175.328 -0.083 0.000 1.082 157 H CA 1.052 57.097 56.048 -0.005 0.000 1.342 157 H CB -0.752 29.060 29.762 0.083 0.000 1.389 157 H HN 0.227 nan 8.280 nan 0.000 0.511 158 L N 0.674 121.741 121.223 -0.259 0.000 2.042 158 L HA -0.089 4.249 4.340 -0.003 0.000 0.210 158 L C 2.461 179.145 176.870 -0.311 0.000 1.076 158 L CA 2.223 56.719 54.840 -0.573 0.000 0.749 158 L CB -1.389 40.090 42.059 -0.968 0.000 0.893 158 L HN 0.301 nan 8.230 nan 0.000 0.432 159 A N -0.268 122.441 122.820 -0.185 0.000 1.917 159 A HA -0.256 4.062 4.320 -0.003 0.000 0.219 159 A C 2.445 179.918 177.584 -0.186 0.000 1.182 159 A CA 2.053 54.017 52.037 -0.121 0.000 0.633 159 A CB -0.619 18.384 19.000 0.004 0.000 0.819 159 A HN 0.554 nan 8.150 nan 0.000 0.448 160 R N -0.744 119.709 120.500 -0.080 0.000 2.081 160 R HA -0.035 4.303 4.340 -0.003 0.000 0.235 160 R C 2.111 178.351 176.300 -0.100 0.000 1.131 160 R CA 1.408 57.481 56.100 -0.043 0.000 0.960 160 R CB -0.517 29.826 30.300 0.073 0.000 0.856 160 R HN 0.533 nan 8.270 nan 0.000 0.436 161 L N 0.591 121.739 121.223 -0.124 0.000 2.056 161 L HA -0.168 4.170 4.340 -0.003 0.000 0.207 161 L C 2.313 179.079 176.870 -0.173 0.000 1.078 161 L CA 1.155 55.918 54.840 -0.127 0.000 0.749 161 L CB -0.342 41.620 42.059 -0.162 0.000 0.901 161 L HN 0.215 nan 8.230 nan 0.000 0.433 162 L N -0.664 120.386 121.223 -0.288 0.000 2.291 162 L HA -0.068 4.269 4.340 -0.003 0.000 0.214 162 L C 2.625 179.215 176.870 -0.466 0.000 1.120 162 L CA 0.667 55.287 54.840 -0.366 0.000 0.799 162 L CB -0.505 41.293 42.059 -0.435 0.000 0.925 162 L HN 0.196 nan 8.230 nan 0.000 0.446 163 A N -1.128 121.388 122.820 -0.507 0.000 2.072 163 A HA 0.038 4.356 4.320 -0.003 0.000 0.216 163 A C 1.398 178.925 177.584 -0.096 0.000 1.156 163 A CA 0.090 51.948 52.037 -0.300 0.000 0.701 163 A CB -0.141 18.772 19.000 -0.145 0.000 0.816 163 A HN 0.243 nan 8.150 nan 0.000 0.458 164 S N 1.683 117.326 115.700 -0.095 0.000 2.552 164 S HA 0.267 4.735 4.470 -0.003 0.000 0.289 164 S C -2.368 172.211 174.600 -0.034 0.000 1.304 164 S CA -0.569 57.603 58.200 -0.047 0.000 1.063 164 S CB 0.189 63.364 63.200 -0.042 0.000 0.848 164 S HN 0.228 nan 8.310 nan 0.000 0.499 165 P HA 0.081 nan 4.420 nan 0.000 0.262 165 P C -0.849 176.440 177.300 -0.017 0.000 1.182 165 P CA -0.043 63.050 63.100 -0.012 0.000 0.761 165 P CB 0.258 31.954 31.700 -0.007 0.000 0.795 166 C N 6.533 125.822 119.300 -0.018 0.000 2.482 166 C HA 0.484 4.942 4.460 -0.003 0.000 0.317 166 C C -1.304 173.672 174.990 -0.023 0.000 1.197 166 C CA -1.705 57.300 59.018 -0.022 0.000 1.432 166 C CB 0.886 28.608 27.740 -0.029 0.000 2.062 166 C HN 0.586 nan 8.230 nan 0.000 0.471 167 P HA 0.210 nan 4.420 nan 0.000 0.242 167 P C 0.615 177.895 177.300 -0.033 0.000 1.197 167 P CA 0.856 63.942 63.100 -0.024 0.000 0.765 167 P CB 0.291 31.980 31.700 -0.020 0.000 0.936 168 G N -0.921 107.855 108.800 -0.040 0.000 3.366 168 G HA2 0.351 4.309 3.960 -0.003 0.000 0.179 168 G HA3 0.351 4.309 3.960 -0.003 0.000 0.179 168 G C -0.988 173.868 174.900 -0.073 0.000 1.143 168 G CA -0.180 44.886 45.100 -0.057 0.000 0.810 168 G HN -0.060 nan 8.290 nan 0.000 0.697 169 Q N 0.218 119.964 119.800 -0.090 0.000 2.351 169 Q HA 0.525 4.863 4.340 -0.003 0.000 0.273 169 Q C -1.017 174.933 176.000 -0.083 0.000 1.077 169 Q CA -0.435 55.295 55.803 -0.121 0.000 0.843 169 Q CB 2.115 30.731 28.738 -0.204 0.000 1.367 169 Q HN 0.549 nan 8.270 nan 0.000 0.449 170 Q N 1.107 120.863 119.800 -0.074 0.000 2.333 170 Q HA 0.532 4.870 4.340 -0.003 0.000 0.268 170 Q C -0.910 175.093 176.000 0.005 0.000 1.007 170 Q CA -0.645 55.141 55.803 -0.028 0.000 0.810 170 Q CB 2.165 30.891 28.738 -0.019 0.000 1.264 170 Q HN 0.396 nan 8.270 nan 0.000 0.452 171 M N 2.860 122.478 119.600 0.030 0.000 2.205 171 M HA 0.311 4.789 4.480 -0.003 0.000 0.344 171 M C -1.466 174.884 176.300 0.083 0.000 1.085 171 M CA -0.591 54.758 55.300 0.081 0.000 1.001 171 M CB 1.419 34.065 32.600 0.077 0.000 1.626 171 M HN 0.337 nan 8.290 nan 0.000 0.442 172 V N 6.286 126.263 119.914 0.104 0.000 2.407 172 V HA 0.608 4.726 4.120 -0.003 0.000 0.278 172 V C -0.531 175.642 176.094 0.131 0.000 1.037 172 V CA -0.673 61.699 62.300 0.119 0.000 0.900 172 V CB 1.086 32.961 31.823 0.087 0.000 0.983 172 V HN 0.733 nan 8.190 nan 0.000 0.459 173 V N 2.246 122.256 119.914 0.160 0.000 2.604 173 V HA 0.970 5.088 4.120 -0.003 0.000 0.305 173 V C -0.507 175.672 176.094 0.141 0.000 1.043 173 V CA 0.016 62.382 62.300 0.109 0.000 0.888 173 V CB 1.758 33.614 31.823 0.055 0.000 0.995 173 V HN 0.881 nan 8.190 nan 0.000 0.429 174 T N 2.722 117.323 114.554 0.079 0.000 2.731 174 T HA 0.504 4.852 4.350 -0.003 0.000 0.300 174 T C -1.296 173.302 174.700 -0.169 0.000 1.283 174 T CA -0.480 61.655 62.100 0.059 0.000 1.005 174 T CB 2.207 71.221 68.868 0.243 0.000 1.420 174 T HN 0.951 nan 8.240 nan 0.000 0.503 175 E N -0.310 119.556 120.200 -0.556 0.000 2.221 175 E HA 0.507 4.855 4.350 -0.003 0.000 0.268 175 E C 0.830 177.132 176.600 -0.497 0.000 0.933 175 E CA -0.732 55.285 56.400 -0.638 0.000 0.809 175 E CB 1.598 30.709 29.700 -0.982 0.000 1.190 175 E HN 0.742 nan 8.360 nan 0.000 0.406 176 G N 0.978 109.630 108.800 -0.247 0.000 2.424 176 G HA2 -0.052 3.905 3.960 -0.003 0.000 0.214 176 G HA3 -0.052 3.905 3.960 -0.003 0.000 0.214 176 G C 0.337 175.198 174.900 -0.065 0.000 1.202 176 G CA 0.395 45.434 45.100 -0.102 0.000 0.793 176 G HN 0.282 nan 8.290 nan 0.000 0.534 177 V N 0.974 120.858 119.914 -0.050 0.000 2.448 177 V HA 0.480 4.598 4.120 -0.003 0.000 0.295 177 V C -0.993 175.092 176.094 -0.014 0.000 1.025 177 V CA -1.020 61.302 62.300 0.036 0.000 0.859 177 V CB 1.595 33.470 31.823 0.086 0.000 0.988 177 V HN 0.173 nan 8.190 nan 0.000 0.431 178 F N 2.382 122.360 119.950 0.046 0.000 2.443 178 F HA 0.190 4.715 4.527 -0.004 0.000 0.353 178 F C 1.903 177.628 175.800 -0.125 0.000 1.101 178 F CA 0.568 58.577 58.000 0.014 0.000 1.226 178 F CB 1.360 40.397 39.000 0.062 0.000 1.140 178 F HN 0.558 nan 8.300 nan 0.000 0.557 179 S N 2.347 118.047 115.700 -0.001 0.000 2.368 179 S HA -0.308 4.160 4.470 -0.003 0.000 0.226 179 S C 1.995 176.545 174.600 -0.083 0.000 1.044 179 S CA 2.396 60.483 58.200 -0.187 0.000 1.062 179 S CB -0.264 63.001 63.200 0.109 0.000 0.931 179 S HN 0.676 nan 8.310 nan 0.000 0.440 180 M N 1.433 121.046 119.600 0.021 0.000 2.091 180 M HA 0.036 4.513 4.480 -0.003 0.000 0.259 180 M C 1.109 177.400 176.300 -0.015 0.000 1.076 180 M CA 1.754 57.051 55.300 -0.005 0.000 1.111 180 M CB -0.835 31.740 32.600 -0.043 0.000 1.291 180 M HN -0.056 nan 8.290 nan 0.000 0.417 181 D N -0.775 119.620 120.400 -0.009 0.000 2.379 181 D HA 0.247 4.885 4.640 -0.003 0.000 0.208 181 D C 1.399 177.714 176.300 0.025 0.000 1.065 181 D CA 1.001 54.999 54.000 -0.004 0.000 0.848 181 D CB 0.465 41.246 40.800 -0.031 0.000 0.949 181 D HN 0.699 nan 8.370 nan 0.000 0.509 182 G N 2.560 111.382 108.800 0.037 0.000 2.155 182 G HA2 -0.261 3.696 3.960 -0.003 0.000 0.257 182 G HA3 -0.261 3.696 3.960 -0.003 0.000 0.257 182 G C 0.009 174.964 174.900 0.092 0.000 0.983 182 G CA 0.612 45.731 45.100 0.031 0.000 0.676 182 G HN 0.424 nan 8.290 nan 0.000 0.528 183 D N 0.150 120.645 120.400 0.160 0.000 2.329 183 D HA 0.595 5.233 4.640 -0.003 0.000 0.246 183 D C 0.311 176.797 176.300 0.310 0.000 1.111 183 D CA -0.253 53.859 54.000 0.186 0.000 0.941 183 D CB 1.148 42.044 40.800 0.160 0.000 1.169 183 D HN 0.032 nan 8.370 nan 0.000 0.441 184 S N -0.723 115.117 115.700 0.234 0.000 2.616 184 S HA 0.618 5.086 4.470 -0.003 0.000 0.277 184 S C -0.057 174.719 174.600 0.293 0.000 1.234 184 S CA -0.707 57.635 58.200 0.236 0.000 1.028 184 S CB 1.164 64.442 63.200 0.130 0.000 0.988 184 S HN 0.711 nan 8.310 nan 0.000 0.522 185 A N 3.075 126.083 122.820 0.314 0.000 2.302 185 A HA 0.595 4.913 4.320 -0.003 0.000 0.285 185 A C -2.441 175.229 177.584 0.143 0.000 1.105 185 A CA -1.635 50.584 52.037 0.304 0.000 0.816 185 A CB -0.118 19.087 19.000 0.342 0.000 1.067 185 A HN 0.551 nan 8.150 nan 0.000 0.489 186 P HA 0.137 nan 4.420 nan 0.000 0.247 186 P C 0.285 177.616 177.300 0.052 0.000 1.756 186 P CA -0.227 62.907 63.100 0.058 0.000 1.117 186 P CB 0.475 32.197 31.700 0.037 0.000 1.869 187 L N 2.889 124.140 121.223 0.047 0.000 2.072 187 L HA -0.065 4.273 4.340 -0.003 0.000 0.205 187 L C 2.584 179.462 176.870 0.014 0.000 1.079 187 L CA 1.706 56.569 54.840 0.037 0.000 0.752 187 L CB -1.852 40.225 42.059 0.030 0.000 0.906 187 L HN 0.221 nan 8.230 nan 0.000 0.436 188 A N -1.019 121.803 122.820 0.003 0.000 1.940 188 A HA -0.227 4.091 4.320 -0.003 0.000 0.219 188 A C 2.278 179.856 177.584 -0.010 0.000 1.176 188 A CA 1.815 53.844 52.037 -0.012 0.000 0.631 188 A CB -0.377 18.612 19.000 -0.019 0.000 0.814 188 A HN 0.500 nan 8.150 nan 0.000 0.446 189 E N -0.590 119.608 120.200 -0.003 0.000 2.086 189 E HA -0.028 4.320 4.350 -0.003 0.000 0.190 189 E C 1.968 178.559 176.600 -0.014 0.000 0.975 189 E CA 0.650 57.045 56.400 -0.008 0.000 0.813 189 E CB -0.185 29.512 29.700 -0.005 0.000 0.768 189 E HN 0.663 nan 8.360 nan 0.000 0.457 190 I N 1.355 121.920 120.570 -0.009 0.000 2.118 190 I HA -0.376 3.792 4.170 -0.003 0.000 0.241 190 I C 2.817 178.928 176.117 -0.009 0.000 1.070 190 I CA 1.553 62.840 61.300 -0.021 0.000 1.327 190 I CB -0.438 37.575 38.000 0.022 0.000 1.034 190 I HN 0.197 nan 8.210 nan 0.000 0.405 191 Q N 0.599 120.401 119.800 0.003 0.000 2.135 191 Q HA -0.273 4.065 4.340 -0.003 0.000 0.204 191 Q C 2.333 178.334 176.000 0.002 0.000 0.981 191 Q CA 1.569 57.376 55.803 0.005 0.000 0.856 191 Q CB -0.096 28.638 28.738 -0.006 0.000 0.902 191 Q HN 0.445 nan 8.270 nan 0.000 0.425 192 Q N -0.002 119.794 119.800 -0.008 0.000 2.020 192 Q HA -0.145 4.193 4.340 -0.003 0.000 0.202 192 Q C 2.193 178.189 176.000 -0.007 0.000 0.982 192 Q CA 2.091 57.887 55.803 -0.012 0.000 0.838 192 Q CB -0.159 28.568 28.738 -0.017 0.000 0.899 192 Q HN 0.515 nan 8.270 nan 0.000 0.423 193 V N -1.200 118.715 119.914 0.002 0.000 2.515 193 V HA -0.157 3.961 4.120 -0.003 0.000 0.250 193 V C 2.350 178.499 176.094 0.093 0.000 1.058 193 V CA 2.342 64.669 62.300 0.046 0.000 1.064 193 V CB -1.480 30.369 31.823 0.044 0.000 0.675 193 V HN 0.412 nan 8.190 nan 0.000 0.461 194 T N -0.844 113.740 114.554 0.050 0.000 2.812 194 T HA -0.256 4.092 4.350 -0.003 0.000 0.264 194 T C 2.015 176.765 174.700 0.085 0.000 1.042 194 T CA 2.112 64.257 62.100 0.075 0.000 1.140 194 T CB -0.289 68.616 68.868 0.061 0.000 0.870 194 T HN 0.549 nan 8.240 nan 0.000 0.445 195 Q N 0.560 120.393 119.800 0.054 0.000 2.061 195 Q HA -0.128 4.210 4.340 -0.003 0.000 0.204 195 Q C 2.406 178.398 176.000 -0.013 0.000 0.984 195 Q CA 2.282 58.109 55.803 0.040 0.000 0.846 195 Q CB -0.460 28.289 28.738 0.019 0.000 0.902 195 Q HN 0.715 nan 8.270 nan 0.000 0.421 196 Q N -0.657 119.104 119.800 -0.065 0.000 2.156 196 Q HA -0.231 4.107 4.340 -0.003 0.000 0.211 196 Q C 0.750 176.553 176.000 -0.329 0.000 0.995 196 Q CA 1.894 57.571 55.803 -0.210 0.000 0.877 196 Q CB -0.083 28.492 28.738 -0.271 0.000 0.920 196 Q HN 0.563 nan 8.270 nan 0.000 0.416 197 H N -0.876 118.187 119.070 -0.012 0.000 2.505 197 H HA 0.191 4.745 4.556 -0.003 0.000 0.289 197 H C 0.005 175.324 175.328 -0.016 0.000 1.052 197 H CA 0.168 56.205 56.048 -0.018 0.000 1.156 197 H CB 0.336 30.082 29.762 -0.027 0.000 1.507 197 H HN 0.357 nan 8.280 nan 0.000 0.548 198 N N 0.793 119.525 118.700 0.054 0.000 2.741 198 N HA -0.119 4.619 4.740 -0.003 0.000 0.250 198 N C 0.677 176.199 175.510 0.020 0.000 1.115 198 N CA 0.893 53.962 53.050 0.032 0.000 0.724 198 N CB -0.927 37.558 38.487 -0.003 0.000 1.090 198 N HN 0.540 nan 8.380 nan 0.000 0.558 199 G N -1.445 107.403 108.800 0.079 0.000 2.535 199 G HA2 0.508 4.466 3.960 -0.003 0.000 0.303 199 G HA3 0.508 4.466 3.960 -0.003 0.000 0.303 199 G C -0.532 174.516 174.900 0.247 0.000 1.237 199 G CA -0.319 44.830 45.100 0.082 0.000 0.986 199 G HN 0.155 nan 8.290 nan 0.000 0.494 200 W N -1.039 120.260 121.300 -0.001 0.000 2.820 200 W HA 0.666 5.324 4.660 -0.004 0.000 0.350 200 W C -0.585 175.938 176.519 0.007 0.000 1.116 200 W CA -1.112 56.233 57.345 0.000 0.000 1.146 200 W CB 1.655 31.111 29.460 -0.008 0.000 1.433 200 W HN 0.237 nan 8.180 nan 0.000 0.561 201 L N 3.392 124.723 121.223 0.180 0.000 2.346 201 L HA 0.579 4.917 4.340 -0.003 0.000 0.276 201 L C -0.878 176.030 176.870 0.063 0.000 1.006 201 L CA -0.898 54.002 54.840 0.100 0.000 0.817 201 L CB 1.768 43.861 42.059 0.056 0.000 1.272 201 L HN 0.413 nan 8.230 nan 0.000 0.421 202 M N 5.448 125.084 119.600 0.060 0.000 2.125 202 M HA 0.475 4.953 4.480 -0.003 0.000 0.321 202 M C -1.782 174.516 176.300 -0.003 0.000 0.983 202 M CA -0.583 54.729 55.300 0.020 0.000 0.934 202 M CB 1.494 34.108 32.600 0.023 0.000 1.542 202 M HN 0.318 nan 8.290 nan 0.000 0.424 203 V N 3.878 123.774 119.914 -0.031 0.000 2.459 203 V HA 0.347 4.465 4.120 -0.003 0.000 0.295 203 V C -0.502 175.534 176.094 -0.098 0.000 1.029 203 V CA -0.738 61.529 62.300 -0.055 0.000 0.874 203 V CB 1.671 33.471 31.823 -0.037 0.000 0.985 203 V HN 0.733 nan 8.190 nan 0.000 0.438 204 D N 3.319 123.642 120.400 -0.129 0.000 2.396 204 D HA 0.162 4.800 4.640 -0.003 0.000 0.225 204 D C -0.317 175.892 176.300 -0.152 0.000 1.121 204 D CA -0.155 53.749 54.000 -0.161 0.000 0.853 204 D CB 1.465 42.156 40.800 -0.181 0.000 1.043 204 D HN 0.598 nan 8.370 nan 0.000 0.500 205 D N 2.703 123.029 120.400 -0.124 0.000 2.895 205 D HA 0.266 4.904 4.640 -0.003 0.000 0.258 205 D C 1.410 177.673 176.300 -0.062 0.000 1.311 205 D CA -0.232 53.726 54.000 -0.071 0.000 0.843 205 D CB 0.198 40.977 40.800 -0.036 0.000 1.055 205 D HN 0.402 nan 8.370 nan 0.000 0.486 206 A N -0.009 122.726 122.820 -0.143 0.000 1.948 206 A HA -0.222 4.096 4.320 -0.003 0.000 0.220 206 A C 1.700 179.158 177.584 -0.210 0.000 1.177 206 A CA 1.384 53.271 52.037 -0.249 0.000 0.636 206 A CB -0.450 18.286 19.000 -0.439 0.000 0.815 206 A HN 0.499 nan 8.150 nan 0.000 0.449 207 H N -2.229 116.882 119.070 0.068 0.000 2.648 207 H HA 0.144 4.698 4.556 -0.004 0.000 0.265 207 H C 2.090 177.488 175.328 0.116 0.000 0.961 207 H CA 0.793 56.943 56.048 0.170 0.000 1.185 207 H CB 0.249 30.081 29.762 0.117 0.000 1.449 207 H HN 0.545 nan 8.280 nan 0.000 0.523 208 G N 0.232 109.129 108.800 0.161 0.000 2.833 208 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.210 208 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.210 208 G C 0.808 175.813 174.900 0.174 0.000 1.139 208 G CA 0.017 45.196 45.100 0.131 0.000 0.771 208 G HN 0.147 nan 8.290 nan 0.000 0.535 209 T N 0.201 114.883 114.554 0.214 0.000 2.888 209 T HA 0.410 4.758 4.350 -0.003 0.000 0.301 209 T C 1.600 176.568 174.700 0.446 0.000 1.001 209 T CA 1.447 63.747 62.100 0.334 0.000 1.147 209 T CB 0.351 69.455 68.868 0.394 0.000 0.931 209 T HN 1.061 nan 8.240 nan 0.000 0.541 210 G N 2.842 111.924 108.800 0.471 0.000 2.320 210 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.242 210 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.242 210 G C 1.055 176.059 174.900 0.173 0.000 1.033 210 G CA 0.733 45.990 45.100 0.262 0.000 0.620 210 G HN 1.462 nan 8.290 nan 0.000 0.517 211 V N 1.397 121.425 119.914 0.191 0.000 3.644 211 V HA 0.663 4.781 4.120 -0.003 0.000 0.267 211 V C 0.911 177.068 176.094 0.105 0.000 1.277 211 V CA 1.262 63.645 62.300 0.139 0.000 1.096 211 V CB -0.191 31.726 31.823 0.156 0.000 0.828 211 V HN 1.058 nan 8.190 nan 0.000 0.446 212 I N -2.057 118.579 120.570 0.111 0.000 3.095 212 I HA 0.946 5.114 4.170 -0.003 0.000 0.310 212 I C -0.034 176.148 176.117 0.110 0.000 1.196 212 I CA -0.602 60.755 61.300 0.096 0.000 0.985 212 I CB 1.680 39.729 38.000 0.083 0.000 1.250 212 I HN 0.390 nan 8.210 nan 0.000 0.446 213 G N 2.241 111.112 108.800 0.118 0.000 2.629 213 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.686 213 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.686 213 G C -0.995 173.985 174.900 0.133 0.000 1.232 213 G CA -0.824 44.371 45.100 0.158 0.000 0.803 213 G HN 0.973 nan 8.290 nan 0.000 0.638 214 E N 0.807 121.113 120.200 0.177 0.000 2.413 214 E HA 0.325 4.673 4.350 -0.003 0.000 0.263 214 E C 0.956 177.564 176.600 0.013 0.000 1.015 214 E CA 0.625 57.092 56.400 0.111 0.000 0.916 214 E CB 0.270 30.082 29.700 0.187 0.000 0.947 214 E HN 0.644 nan 8.360 nan 0.000 0.440 215 Q N 1.150 120.988 119.800 0.064 0.000 2.426 215 Q HA -0.323 4.015 4.340 -0.003 0.000 0.254 215 Q C 0.764 176.926 176.000 0.270 0.000 1.017 215 Q CA 0.536 56.418 55.803 0.131 0.000 1.083 215 Q CB -1.679 27.152 28.738 0.156 0.000 1.552 215 Q HN 1.082 nan 8.270 nan 0.000 0.532 216 G N -0.370 108.539 108.800 0.181 0.000 2.153 216 G HA2 -0.383 3.575 3.960 -0.003 0.000 0.252 216 G HA3 -0.383 3.575 3.960 -0.003 0.000 0.252 216 G C 0.539 175.606 174.900 0.278 0.000 0.994 216 G CA 0.564 45.817 45.100 0.256 0.000 0.698 216 G HN 0.464 nan 8.290 nan 0.000 0.521 217 R N 0.170 120.626 120.500 -0.073 0.000 2.241 217 R HA 0.316 4.654 4.340 -0.003 0.000 0.224 217 R C 1.891 178.009 176.300 -0.303 0.000 1.101 217 R CA 1.271 56.986 56.100 -0.641 0.000 0.995 217 R CB -0.162 29.544 30.300 -0.989 0.000 0.870 217 R HN 1.648 nan 8.270 nan 0.000 0.463 218 G N -0.981 107.806 108.800 -0.022 0.000 2.500 218 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.209 218 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.209 218 G C 0.418 175.367 174.900 0.081 0.000 1.283 218 G CA -0.228 44.901 45.100 0.048 0.000 0.960 218 G HN 0.102 nan 8.290 nan 0.000 0.528 219 S N -0.832 114.907 115.700 0.065 0.000 2.371 219 S HA -0.133 4.335 4.470 -0.003 0.000 0.224 219 S C 2.446 177.087 174.600 0.067 0.000 1.029 219 S CA 2.070 60.308 58.200 0.063 0.000 0.978 219 S CB -0.566 62.657 63.200 0.039 0.000 0.833 219 S HN 0.846 nan 8.310 nan 0.000 0.466 220 C N 0.861 120.201 119.300 0.067 0.000 2.413 220 C HA -0.081 4.377 4.460 -0.003 0.000 0.276 220 C C 2.300 177.344 174.990 0.090 0.000 1.236 220 C CA 0.217 59.277 59.018 0.070 0.000 1.735 220 C CB -1.405 26.388 27.740 0.089 0.000 2.031 220 C HN 0.786 nan 8.230 nan 0.000 0.474 221 W N 1.185 122.451 121.300 -0.056 0.000 2.381 221 W HA -0.058 4.600 4.660 -0.003 0.000 0.301 221 W C 2.261 178.755 176.519 -0.042 0.000 1.205 221 W CA 1.034 58.339 57.345 -0.066 0.000 1.285 221 W CB -0.680 28.711 29.460 -0.115 0.000 1.133 221 W HN 0.230 nan 8.180 nan 0.000 0.521 222 L N 1.433 122.779 121.223 0.205 0.000 2.042 222 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 222 L C 1.791 178.662 176.870 0.001 0.000 1.076 222 L CA 2.036 56.943 54.840 0.112 0.000 0.749 222 L CB -0.926 41.200 42.059 0.112 0.000 0.893 222 L HN 0.145 nan 8.230 nan 0.000 0.432 223 Q N -0.679 119.115 119.800 -0.010 0.000 2.320 223 Q HA -0.051 4.287 4.340 -0.003 0.000 0.201 223 Q C -0.081 175.864 176.000 -0.092 0.000 0.910 223 Q CA -0.224 55.558 55.803 -0.036 0.000 0.946 223 Q CB 0.397 29.132 28.738 -0.006 0.000 1.062 223 Q HN 0.200 nan 8.270 nan 0.000 0.503 224 K N -0.677 119.618 120.400 -0.175 0.000 3.230 224 K HA -0.124 4.194 4.320 -0.003 0.000 0.285 224 K C -1.272 175.219 176.600 -0.181 0.000 1.196 224 K CA 0.367 56.505 56.287 -0.249 0.000 0.838 224 K CB -1.818 30.562 32.500 -0.199 0.000 1.262 224 K HN 0.066 nan 8.250 nan 0.000 0.492 225 V N 0.363 120.202 119.914 -0.124 0.000 2.555 225 V HA 0.394 4.512 4.120 -0.003 0.000 0.302 225 V C 0.130 176.188 176.094 -0.060 0.000 1.038 225 V CA -0.786 61.466 62.300 -0.080 0.000 0.887 225 V CB 2.026 33.827 31.823 -0.037 0.000 0.991 225 V HN 0.141 nan 8.190 nan 0.000 0.434 226 K N 6.597 126.949 120.400 -0.079 0.000 2.473 226 K HA 0.462 4.780 4.320 -0.003 0.000 0.246 226 K C -2.517 174.064 176.600 -0.032 0.000 1.011 226 K CA -1.548 54.695 56.287 -0.073 0.000 0.984 226 K CB 1.442 33.806 32.500 -0.227 0.000 1.250 226 K HN 0.459 nan 8.250 nan 0.000 0.454 227 P HA 0.143 nan 4.420 nan 0.000 0.276 227 P C -0.103 177.201 177.300 0.006 0.000 1.261 227 P CA -0.185 62.923 63.100 0.013 0.000 0.800 227 P CB 1.020 32.739 31.700 0.032 0.000 1.066 228 E N -0.440 119.673 120.200 -0.144 0.000 2.106 228 E HA -0.022 4.326 4.350 -0.003 0.000 0.192 228 E C 0.188 176.715 176.600 -0.122 0.000 0.984 228 E CA 1.169 57.383 56.400 -0.309 0.000 0.806 228 E CB -0.331 28.860 29.700 -0.848 0.000 0.750 228 E HN 0.336 nan 8.360 nan 0.000 0.458 229 L N 0.984 122.168 121.223 -0.066 0.000 2.325 229 L HA 0.371 4.709 4.340 -0.003 0.000 0.281 229 L C -1.180 175.635 176.870 -0.092 0.000 1.004 229 L CA -0.872 53.930 54.840 -0.064 0.000 0.823 229 L CB 1.568 43.607 42.059 -0.033 0.000 1.236 229 L HN 0.025 nan 8.230 nan 0.000 0.415 230 L N 5.067 126.163 121.223 -0.212 0.000 2.325 230 L HA 0.629 4.967 4.340 -0.003 0.000 0.281 230 L C -0.810 175.928 176.870 -0.221 0.000 1.004 230 L CA -0.354 54.351 54.840 -0.224 0.000 0.823 230 L CB 1.838 43.695 42.059 -0.337 0.000 1.236 230 L HN 0.252 nan 8.230 nan 0.000 0.415 231 V N 5.942 125.747 119.914 -0.181 0.000 2.370 231 V HA 0.584 4.702 4.120 -0.003 0.000 0.283 231 V C -0.252 175.713 176.094 -0.215 0.000 1.023 231 V CA -0.577 61.601 62.300 -0.204 0.000 0.857 231 V CB 1.676 33.370 31.823 -0.215 0.000 0.985 231 V HN 0.638 nan 8.190 nan 0.000 0.443 232 V N 2.263 122.021 119.914 -0.259 0.000 2.555 232 V HA 0.964 5.082 4.120 -0.003 0.000 0.302 232 V C -0.042 175.667 176.094 -0.643 0.000 1.038 232 V CA -0.287 61.830 62.300 -0.306 0.000 0.887 232 V CB 1.724 33.484 31.823 -0.105 0.000 0.991 232 V HN 0.915 nan 8.190 nan 0.000 0.434 233 T N 0.622 114.822 114.554 -0.589 0.000 2.924 233 T HA 0.701 5.048 4.350 -0.003 0.000 0.291 233 T C -0.223 174.133 174.700 -0.573 0.000 1.045 233 T CA -0.504 61.147 62.100 -0.749 0.000 1.015 233 T CB 1.850 70.472 68.868 -0.409 0.000 1.103 233 T HN 0.533 nan 8.240 nan 0.000 0.496 234 F N -0.320 119.501 119.950 -0.215 0.000 2.706 234 F HA 0.377 4.902 4.527 -0.004 0.000 0.313 234 F C 2.177 177.958 175.800 -0.032 0.000 1.096 234 F CA -1.030 56.820 58.000 -0.249 0.000 1.219 234 F CB 0.692 39.461 39.000 -0.385 0.000 1.051 234 F HN 0.802 nan 8.300 nan 0.000 0.568 235 G N 0.212 109.057 108.800 0.074 0.000 3.088 235 G HA2 0.076 4.034 3.960 -0.003 0.000 0.212 235 G HA3 0.076 4.034 3.960 -0.003 0.000 0.212 235 G C 0.927 175.816 174.900 -0.019 0.000 1.173 235 G CA 0.235 45.358 45.100 0.038 0.000 0.779 235 G HN 0.187 nan 8.290 nan 0.000 0.540 236 K N -0.583 119.811 120.400 -0.010 0.000 4.224 236 K HA 0.382 4.700 4.320 -0.003 0.000 0.207 236 K C 2.419 178.982 176.600 -0.062 0.000 1.175 236 K CA 0.374 56.570 56.287 -0.152 0.000 1.769 236 K CB -0.532 31.850 32.500 -0.197 0.000 2.478 236 K HN -0.066 nan 8.250 nan 0.000 0.507 237 G N 0.185 109.056 108.800 0.118 0.000 2.470 237 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.220 237 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.220 237 G C 1.111 176.112 174.900 0.168 0.000 1.121 237 G CA 0.726 45.945 45.100 0.198 0.000 0.766 237 G HN 0.117 nan 8.290 nan 0.000 0.553 238 F N 0.687 120.685 119.950 0.079 0.000 2.456 238 F HA 0.234 4.759 4.527 -0.003 0.000 0.298 238 F C 2.218 178.011 175.800 -0.013 0.000 1.104 238 F CA 0.911 58.933 58.000 0.037 0.000 1.435 238 F CB 0.142 39.205 39.000 0.105 0.000 1.078 238 F HN 0.278 nan 8.300 nan 0.000 0.546 239 G N -0.076 108.828 108.800 0.172 0.000 2.137 239 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.237 239 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.237 239 G C 0.271 175.176 174.900 0.008 0.000 1.002 239 G CA 0.270 45.395 45.100 0.041 0.000 0.702 239 G HN 0.264 nan 8.290 nan 0.000 0.515 240 V N -1.319 118.641 119.914 0.078 0.000 5.598 240 V HA 0.938 5.056 4.120 -0.003 0.000 0.109 240 V C 0.780 176.924 176.094 0.083 0.000 0.868 240 V CA 0.775 63.105 62.300 0.049 0.000 1.370 240 V CB 1.040 32.928 31.823 0.108 0.000 2.450 240 V HN 1.380 nan 8.190 nan 0.000 0.366 241 S N -1.833 113.962 115.700 0.158 0.000 2.686 241 S HA 0.555 5.023 4.470 -0.003 0.000 0.273 241 S C -0.581 174.153 174.600 0.222 0.000 1.060 241 S CA 0.741 59.029 58.200 0.147 0.000 0.845 241 S CB 0.902 64.176 63.200 0.123 0.000 1.086 241 S HN 2.544 nan 8.310 nan 0.000 0.461 242 G N 0.893 109.791 108.800 0.163 0.000 2.566 242 G HA2 0.538 4.495 3.960 -0.003 0.000 0.599 242 G HA3 0.538 4.495 3.960 -0.003 0.000 0.599 242 G C -0.325 174.542 174.900 -0.054 0.000 1.292 242 G CA 0.002 45.212 45.100 0.184 0.000 0.922 242 G HN 2.179 nan 8.290 nan 0.000 0.514 243 A N -1.379 121.374 122.820 -0.110 0.000 2.586 243 A HA 1.184 5.502 4.320 -0.003 0.000 0.290 243 A C -0.181 177.298 177.584 -0.175 0.000 1.086 243 A CA 0.529 52.227 52.037 -0.566 0.000 0.665 243 A CB 0.906 19.724 19.000 -0.303 0.000 1.279 243 A HN 2.767 nan 8.150 nan 0.000 0.423 244 A N -0.287 122.384 122.820 -0.247 0.000 2.539 244 A HA 0.743 5.061 4.320 -0.003 0.000 0.296 244 A C -1.221 176.379 177.584 0.027 0.000 1.073 244 A CA -0.475 51.615 52.037 0.088 0.000 0.700 244 A CB 1.422 20.542 19.000 0.200 0.000 1.296 244 A HN 1.573 nan 8.150 nan 0.000 0.405 245 V N 2.708 122.709 119.914 0.144 0.000 2.427 245 V HA 0.412 4.530 4.120 -0.003 0.000 0.286 245 V C -0.426 175.649 176.094 -0.033 0.000 1.034 245 V CA -0.587 61.726 62.300 0.020 0.000 0.893 245 V CB 1.333 33.214 31.823 0.097 0.000 0.982 245 V HN 0.706 nan 8.190 nan 0.000 0.452 246 L N 4.891 125.991 121.223 -0.205 0.000 2.317 246 L HA 0.785 5.123 4.340 -0.003 0.000 0.281 246 L C -0.040 176.616 176.870 -0.358 0.000 1.024 246 L CA 0.052 54.664 54.840 -0.379 0.000 0.810 246 L CB 1.275 42.808 42.059 -0.877 0.000 1.240 246 L HN 1.094 nan 8.230 nan 0.000 0.427 247 C N 0.050 119.327 119.300 -0.038 0.000 3.253 247 C HA 0.604 5.062 4.460 -0.003 0.000 0.362 247 C C 0.382 175.487 174.990 0.191 0.000 1.487 247 C CA -0.760 58.334 59.018 0.127 0.000 1.179 247 C CB 1.224 28.993 27.740 0.049 0.000 1.660 247 C HN 0.828 nan 8.230 nan 0.000 0.438 248 S N 0.947 116.703 115.700 0.094 0.000 2.655 248 S HA 0.459 4.927 4.470 -0.003 0.000 0.265 248 S C 0.888 175.538 174.600 0.083 0.000 1.240 248 S CA 0.480 58.721 58.200 0.068 0.000 0.986 248 S CB 0.935 64.142 63.200 0.012 0.000 0.985 248 S HN 1.011 nan 8.310 nan 0.000 0.562 249 S N 1.126 116.869 115.700 0.073 0.000 2.359 249 S HA -0.142 4.326 4.470 -0.003 0.000 0.224 249 S C 2.279 176.936 174.600 0.094 0.000 1.035 249 S CA 1.960 60.206 58.200 0.076 0.000 1.018 249 S CB -1.191 62.046 63.200 0.061 0.000 0.876 249 S HN 0.980 nan 8.310 nan 0.000 0.448 250 T N 0.524 115.141 114.554 0.104 0.000 2.777 250 T HA -0.050 4.298 4.350 -0.003 0.000 0.266 250 T C 1.929 176.744 174.700 0.190 0.000 1.040 250 T CA 1.295 63.480 62.100 0.142 0.000 1.141 250 T CB -0.929 68.026 68.868 0.144 0.000 0.868 250 T HN 0.298 nan 8.240 nan 0.000 0.444 251 V N 1.708 121.724 119.914 0.169 0.000 2.515 251 V HA 0.134 4.251 4.120 -0.003 0.000 0.250 251 V C 2.785 179.023 176.094 0.240 0.000 1.058 251 V CA 1.626 64.052 62.300 0.210 0.000 1.064 251 V CB -1.372 30.545 31.823 0.156 0.000 0.675 251 V HN 0.603 nan 8.190 nan 0.000 0.461 252 A N 0.174 123.094 122.820 0.166 0.000 1.902 252 A HA -0.201 4.117 4.320 -0.003 0.000 0.217 252 A C 1.935 179.600 177.584 0.136 0.000 1.181 252 A CA 1.950 54.072 52.037 0.141 0.000 0.623 252 A CB -0.920 18.135 19.000 0.091 0.000 0.818 252 A HN 0.601 nan 8.150 nan 0.000 0.443 253 D N -1.588 118.889 120.400 0.129 0.000 2.123 253 D HA -0.183 4.455 4.640 -0.003 0.000 0.196 253 D C 1.653 178.035 176.300 0.137 0.000 0.992 253 D CA 1.642 55.700 54.000 0.097 0.000 0.833 253 D CB -0.482 40.373 40.800 0.090 0.000 0.954 253 D HN 0.645 nan 8.370 nan 0.000 0.455 254 Y N 1.169 121.544 120.300 0.124 0.000 2.145 254 Y HA -0.153 4.395 4.550 -0.003 0.000 0.286 254 Y C 2.209 178.244 175.900 0.225 0.000 1.145 254 Y CA 1.334 59.573 58.100 0.232 0.000 1.148 254 Y CB -0.302 38.331 38.460 0.287 0.000 0.981 254 Y HN -0.087 nan 8.280 nan 0.000 0.507 255 L N -0.421 121.028 121.223 0.377 0.000 2.083 255 L HA -0.243 4.095 4.340 -0.003 0.000 0.209 255 L C 2.362 179.292 176.870 0.100 0.000 1.083 255 L CA 1.133 56.133 54.840 0.266 0.000 0.752 255 L CB -0.577 41.661 42.059 0.298 0.000 0.899 255 L HN 0.308 nan 8.230 nan 0.000 0.433 256 L N -0.859 120.398 121.223 0.057 0.000 2.191 256 L HA -0.200 4.138 4.340 -0.003 0.000 0.212 256 L C 2.710 179.547 176.870 -0.055 0.000 1.103 256 L CA 0.895 55.769 54.840 0.056 0.000 0.769 256 L CB -0.392 41.667 42.059 0.000 0.000 0.908 256 L HN 0.357 nan 8.230 nan 0.000 0.438 257 Q N -1.086 118.538 119.800 -0.294 0.000 2.163 257 Q HA 0.017 4.355 4.340 -0.003 0.000 0.198 257 Q C 1.775 177.306 176.000 -0.782 0.000 0.954 257 Q CA 1.390 56.791 55.803 -0.671 0.000 0.851 257 Q CB 0.159 28.239 28.738 -1.097 0.000 0.928 257 Q HN 0.517 nan 8.270 nan 0.000 0.459 258 F N -0.548 119.278 119.950 -0.207 0.000 2.746 258 F HA 0.381 4.905 4.527 -0.004 0.000 0.313 258 F C 0.787 176.547 175.800 -0.067 0.000 1.095 258 F CA -0.379 57.500 58.000 -0.201 0.000 1.224 258 F CB 0.568 39.315 39.000 -0.422 0.000 1.060 258 F HN -0.222 nan 8.300 nan 0.000 0.584 259 A N 1.242 124.130 122.820 0.112 0.000 2.671 259 A HA 0.260 4.578 4.320 -0.003 0.000 0.306 259 A C 1.304 179.004 177.584 0.194 0.000 1.473 259 A CA -0.315 51.850 52.037 0.213 0.000 1.155 259 A CB -0.220 18.933 19.000 0.255 0.000 1.123 259 A HN 0.365 nan 8.150 nan 0.000 0.545 260 R N 0.448 121.094 120.500 0.244 0.000 2.091 260 R HA -0.190 4.148 4.340 -0.003 0.000 0.238 260 R C 1.126 177.516 176.300 0.150 0.000 1.136 260 R CA 2.159 58.367 56.100 0.181 0.000 0.959 260 R CB -0.312 30.067 30.300 0.132 0.000 0.856 260 R HN 0.925 nan 8.270 nan 0.000 0.437 261 H N -0.177 118.996 119.070 0.171 0.000 2.489 261 H HA -0.109 4.445 4.556 -0.003 0.000 0.295 261 H C 1.799 177.232 175.328 0.175 0.000 1.082 261 H CA 0.967 57.128 56.048 0.189 0.000 1.295 261 H CB -0.028 29.864 29.762 0.216 0.000 1.380 261 H HN 0.163 nan 8.280 nan 0.000 0.548 262 L N -0.495 120.868 121.223 0.233 0.000 2.316 262 L HA 0.051 4.389 4.340 -0.003 0.000 0.207 262 L C 1.813 178.599 176.870 -0.140 0.000 1.070 262 L CA 0.522 55.375 54.840 0.022 0.000 0.820 262 L CB 0.029 42.097 42.059 0.014 0.000 0.992 262 L HN 0.257 nan 8.230 nan 0.000 0.466 263 I N -1.020 119.357 120.570 -0.321 0.000 2.252 263 I HA -0.313 3.855 4.170 -0.003 0.000 0.245 263 I C 1.225 176.929 176.117 -0.687 0.000 1.102 263 I CA 1.705 62.498 61.300 -0.845 0.000 1.385 263 I CB -0.102 37.237 38.000 -1.101 0.000 1.064 263 I HN 0.233 nan 8.210 nan 0.000 0.414 264 Y N 0.081 120.306 120.300 -0.125 0.000 2.557 264 Y HA 0.215 4.764 4.550 -0.003 0.000 0.247 264 Y C 1.137 177.012 175.900 -0.041 0.000 1.164 264 Y CA -0.661 57.391 58.100 -0.081 0.000 1.218 264 Y CB 0.356 38.762 38.460 -0.090 0.000 1.210 264 Y HN -0.012 nan 8.280 nan 0.000 0.529 265 S N -0.653 115.095 115.700 0.080 0.000 2.617 265 S HA 0.376 4.844 4.470 -0.003 0.000 0.283 265 S C 0.100 174.720 174.600 0.033 0.000 1.189 265 S CA -0.767 57.476 58.200 0.071 0.000 1.036 265 S CB 1.432 64.689 63.200 0.096 0.000 1.014 265 S HN 0.069 nan 8.310 nan 0.000 0.522 266 T N 3.397 117.972 114.554 0.035 0.000 2.902 266 T HA 0.273 4.621 4.350 -0.003 0.000 0.301 266 T C 0.853 175.550 174.700 -0.004 0.000 1.012 266 T CA -0.186 61.926 62.100 0.021 0.000 1.151 266 T CB 0.053 68.937 68.868 0.027 0.000 0.946 266 T HN 0.887 nan 8.240 nan 0.000 0.542 267 S N 4.066 119.749 115.700 -0.029 0.000 2.589 267 S HA 0.359 4.827 4.470 -0.003 0.000 0.265 267 S C 0.542 175.123 174.600 -0.032 0.000 1.342 267 S CA -1.133 56.997 58.200 -0.117 0.000 1.005 267 S CB 0.064 63.125 63.200 -0.232 0.000 0.909 267 S HN 0.789 nan 8.310 nan 0.000 0.555 268 M N -0.761 118.814 119.600 -0.041 0.000 2.245 268 M HA 0.388 4.866 4.480 -0.003 0.000 0.330 268 M C -2.741 173.651 176.300 0.152 0.000 1.098 268 M CA -1.454 53.891 55.300 0.074 0.000 1.172 268 M CB -0.887 31.767 32.600 0.090 0.000 1.467 268 M HN 0.225 nan 8.290 nan 0.000 0.454 269 P HA 0.065 nan 4.420 nan 0.000 0.262 269 P C -2.182 175.063 177.300 -0.092 0.000 1.182 269 P CA -0.600 62.473 63.100 -0.044 0.000 0.761 269 P CB -0.043 31.572 31.700 -0.142 0.000 0.795 270 P HA -0.264 nan 4.420 nan 0.000 0.216 270 P C 1.244 178.350 177.300 -0.322 0.000 1.150 270 P CA 2.029 64.832 63.100 -0.495 0.000 0.843 270 P CB -0.248 31.014 31.700 -0.731 0.000 0.787 271 A N -0.375 122.310 122.820 -0.225 0.000 1.972 271 A HA -0.282 4.036 4.320 -0.003 0.000 0.219 271 A C 2.370 179.807 177.584 -0.244 0.000 1.169 271 A CA 1.794 53.696 52.037 -0.225 0.000 0.635 271 A CB -1.349 17.431 19.000 -0.367 0.000 0.810 271 A HN 0.234 nan 8.150 nan 0.000 0.446 272 Q N -0.493 119.151 119.800 -0.259 0.000 2.079 272 Q HA -0.093 4.244 4.340 -0.003 0.000 0.200 272 Q C 2.168 178.200 176.000 0.053 0.000 0.974 272 Q CA 1.512 57.306 55.803 -0.015 0.000 0.840 272 Q CB -0.361 28.415 28.738 0.063 0.000 0.898 272 Q HN 0.579 nan 8.270 nan 0.000 0.430 273 A N 0.723 123.529 122.820 -0.023 0.000 1.902 273 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 273 A C 2.061 179.600 177.584 -0.075 0.000 1.181 273 A CA 1.472 53.482 52.037 -0.045 0.000 0.623 273 A CB -0.551 18.406 19.000 -0.070 0.000 0.818 273 A HN 0.446 nan 8.150 nan 0.000 0.443 274 Q N -0.533 119.218 119.800 -0.082 0.000 2.084 274 Q HA -0.160 4.178 4.340 -0.003 0.000 0.202 274 Q C 2.438 178.450 176.000 0.020 0.000 0.978 274 Q CA 1.659 57.445 55.803 -0.027 0.000 0.844 274 Q CB -0.711 28.040 28.738 0.022 0.000 0.898 274 Q HN 0.672 nan 8.270 nan 0.000 0.426 275 A N 0.732 123.606 122.820 0.090 0.000 1.972 275 A HA -0.126 4.191 4.320 -0.003 0.000 0.219 275 A C 2.234 179.848 177.584 0.051 0.000 1.169 275 A CA 0.958 53.081 52.037 0.144 0.000 0.635 275 A CB -0.613 18.605 19.000 0.365 0.000 0.810 275 A HN 0.296 nan 8.150 nan 0.000 0.446 276 L N -1.232 119.991 121.223 0.001 0.000 2.056 276 L HA -0.157 4.181 4.340 -0.003 0.000 0.207 276 L C 2.849 179.652 176.870 -0.112 0.000 1.078 276 L CA 1.289 56.066 54.840 -0.106 0.000 0.749 276 L CB -0.399 41.487 42.059 -0.288 0.000 0.901 276 L HN 0.356 nan 8.230 nan 0.000 0.433 277 R N -0.202 120.234 120.500 -0.106 0.000 2.096 277 R HA -0.132 4.206 4.340 -0.003 0.000 0.235 277 R C 2.396 178.625 176.300 -0.119 0.000 1.127 277 R CA 1.254 57.287 56.100 -0.112 0.000 0.968 277 R CB -0.462 29.785 30.300 -0.088 0.000 0.861 277 R HN 0.346 nan 8.270 nan 0.000 0.440 278 A N 0.422 123.190 122.820 -0.087 0.000 1.873 278 A HA -0.185 4.133 4.320 -0.003 0.000 0.215 278 A C 2.195 179.672 177.584 -0.179 0.000 1.186 278 A CA 1.794 53.771 52.037 -0.100 0.000 0.616 278 A CB -0.703 18.272 19.000 -0.043 0.000 0.823 278 A HN 0.313 nan 8.150 nan 0.000 0.442 279 S N -0.637 114.964 115.700 -0.164 0.000 2.359 279 S HA -0.173 4.295 4.470 -0.003 0.000 0.224 279 S C 1.976 176.321 174.600 -0.425 0.000 1.035 279 S CA 1.662 59.710 58.200 -0.253 0.000 1.018 279 S CB -0.507 62.640 63.200 -0.088 0.000 0.876 279 S HN 0.505 nan 8.310 nan 0.000 0.448 280 L N 2.059 123.061 121.223 -0.369 0.000 2.012 280 L HA 0.054 4.392 4.340 -0.003 0.000 0.210 280 L C 2.559 179.130 176.870 -0.498 0.000 1.073 280 L CA 2.257 56.763 54.840 -0.557 0.000 0.748 280 L CB -1.439 40.390 42.059 -0.383 0.000 0.891 280 L HN 0.347 nan 8.230 nan 0.000 0.431 281 A N -0.985 121.636 122.820 -0.333 0.000 1.892 281 A HA -0.214 4.104 4.320 -0.003 0.000 0.218 281 A C 2.290 179.718 177.584 -0.260 0.000 1.188 281 A CA 2.450 54.331 52.037 -0.258 0.000 0.631 281 A CB -1.304 17.591 19.000 -0.176 0.000 0.822 281 A HN 0.340 nan 8.150 nan 0.000 0.447 282 V N -0.004 119.729 119.914 -0.301 0.000 2.287 282 V HA -0.296 3.822 4.120 -0.003 0.000 0.248 282 V C 2.434 178.361 176.094 -0.277 0.000 1.053 282 V CA 2.158 64.274 62.300 -0.306 0.000 1.027 282 V CB -0.703 30.831 31.823 -0.482 0.000 0.646 282 V HN 0.584 nan 8.190 nan 0.000 0.447 283 I N -0.285 120.062 120.570 -0.372 0.000 2.264 283 I HA -0.269 3.899 4.170 -0.003 0.000 0.248 283 I C 2.548 178.524 176.117 -0.235 0.000 1.111 283 I CA 1.660 62.753 61.300 -0.345 0.000 1.382 283 I CB -0.315 37.331 38.000 -0.591 0.000 1.060 283 I HN 0.259 nan 8.210 nan 0.000 0.418 284 R N 0.309 120.638 120.500 -0.285 0.000 2.299 284 R HA 0.035 4.373 4.340 -0.003 0.000 0.197 284 R C 1.115 177.361 176.300 -0.090 0.000 0.971 284 R CA 0.360 56.364 56.100 -0.160 0.000 1.030 284 R CB -0.223 29.951 30.300 -0.210 0.000 0.932 284 R HN 0.405 nan 8.270 nan 0.000 0.477 285 S N -0.033 115.605 115.700 -0.102 0.000 2.707 285 S HA 0.105 4.573 4.470 -0.003 0.000 0.276 285 S C 0.562 175.143 174.600 -0.032 0.000 1.179 285 S CA -0.855 57.308 58.200 -0.062 0.000 0.992 285 S CB 1.341 64.498 63.200 -0.072 0.000 1.030 285 S HN -0.109 nan 8.310 nan 0.000 0.554 286 D N 0.603 120.995 120.400 -0.013 0.000 2.149 286 D HA -0.135 4.503 4.640 -0.003 0.000 0.198 286 D C 1.680 177.983 176.300 0.005 0.000 0.990 286 D CA 1.561 55.563 54.000 0.002 0.000 0.839 286 D CB -0.359 40.445 40.800 0.007 0.000 0.948 286 D HN 0.828 nan 8.370 nan 0.000 0.460 287 E N 0.266 120.466 120.200 0.000 0.000 2.110 287 E HA -0.134 4.214 4.350 -0.003 0.000 0.193 287 E C 2.135 178.735 176.600 0.001 0.000 0.988 287 E CA 1.087 57.495 56.400 0.014 0.000 0.804 287 E CB -0.216 29.506 29.700 0.037 0.000 0.745 287 E HN 0.272 nan 8.360 nan 0.000 0.458 288 G N 1.235 110.015 108.800 -0.032 0.000 2.491 288 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.218 288 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.218 288 G C 1.245 176.143 174.900 -0.002 0.000 1.180 288 G CA 1.209 46.283 45.100 -0.043 0.000 0.774 288 G HN 0.273 nan 8.290 nan 0.000 0.562 289 D N 0.920 121.326 120.400 0.009 0.000 2.144 289 D HA -0.001 4.637 4.640 -0.003 0.000 0.200 289 D C 2.838 179.157 176.300 0.031 0.000 0.978 289 D CA 1.113 55.129 54.000 0.027 0.000 0.833 289 D CB -0.460 40.357 40.800 0.029 0.000 0.961 289 D HN 0.312 nan 8.370 nan 0.000 0.470 290 A N 1.262 124.099 122.820 0.028 0.000 1.908 290 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 290 A C 2.198 179.807 177.584 0.040 0.000 1.181 290 A CA 1.289 53.346 52.037 0.034 0.000 0.627 290 A CB -0.446 18.574 19.000 0.033 0.000 0.818 290 A HN 0.124 nan 8.150 nan 0.000 0.445 291 R N -0.963 119.561 120.500 0.039 0.000 2.092 291 R HA -0.028 4.309 4.340 -0.003 0.000 0.231 291 R C 2.459 178.792 176.300 0.056 0.000 1.119 291 R CA 1.352 57.482 56.100 0.049 0.000 0.970 291 R CB -0.232 30.095 30.300 0.045 0.000 0.864 291 R HN 0.478 nan 8.270 nan 0.000 0.440 292 R N 0.619 121.149 120.500 0.050 0.000 2.090 292 R HA -0.082 4.256 4.340 -0.003 0.000 0.228 292 R C 2.031 178.364 176.300 0.056 0.000 1.110 292 R CA 1.197 57.332 56.100 0.057 0.000 0.973 292 R CB -0.049 30.285 30.300 0.057 0.000 0.869 292 R HN 0.337 nan 8.270 nan 0.000 0.440 293 E N 0.734 120.964 120.200 0.050 0.000 2.085 293 E HA -0.226 4.122 4.350 -0.003 0.000 0.194 293 E C 1.921 178.553 176.600 0.052 0.000 0.994 293 E CA 1.135 57.564 56.400 0.049 0.000 0.801 293 E CB -0.009 29.718 29.700 0.044 0.000 0.743 293 E HN 0.210 nan 8.360 nan 0.000 0.453 294 K N 1.064 121.497 120.400 0.055 0.000 2.057 294 K HA -0.095 4.223 4.320 -0.003 0.000 0.206 294 K C 2.228 178.870 176.600 0.070 0.000 1.050 294 K CA 0.612 56.936 56.287 0.061 0.000 0.935 294 K CB -0.027 32.510 32.500 0.061 0.000 0.715 294 K HN 0.130 nan 8.250 nan 0.000 0.439 295 L N 0.658 121.925 121.223 0.073 0.000 2.046 295 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 295 L C 2.344 179.252 176.870 0.064 0.000 1.077 295 L CA 1.627 56.514 54.840 0.079 0.000 0.747 295 L CB -0.557 41.552 42.059 0.083 0.000 0.896 295 L HN 0.294 nan 8.230 nan 0.000 0.432 296 A N -0.057 122.797 122.820 0.058 0.000 1.908 296 A HA -0.209 4.109 4.320 -0.003 0.000 0.218 296 A C 2.415 180.034 177.584 0.057 0.000 1.181 296 A CA 1.794 53.862 52.037 0.053 0.000 0.627 296 A CB -0.778 18.252 19.000 0.050 0.000 0.818 296 A HN 0.583 nan 8.150 nan 0.000 0.445 297 A N -0.445 122.410 122.820 0.058 0.000 1.969 297 A HA 0.038 4.356 4.320 -0.003 0.000 0.218 297 A C 2.141 179.767 177.584 0.071 0.000 1.169 297 A CA 1.379 53.452 52.037 0.060 0.000 0.635 297 A CB -0.510 18.524 19.000 0.056 0.000 0.810 297 A HN 0.480 nan 8.150 nan 0.000 0.445 298 L N -0.728 120.540 121.223 0.076 0.000 2.056 298 L HA -0.131 4.207 4.340 -0.003 0.000 0.207 298 L C 2.429 179.359 176.870 0.099 0.000 1.078 298 L CA 1.048 55.939 54.840 0.085 0.000 0.749 298 L CB -0.562 41.546 42.059 0.081 0.000 0.901 298 L HN 0.340 nan 8.230 nan 0.000 0.433 299 I N -0.340 120.281 120.570 0.085 0.000 2.127 299 I HA -0.309 3.859 4.170 -0.003 0.000 0.241 299 I C 2.572 178.771 176.117 0.136 0.000 1.075 299 I CA 1.678 63.044 61.300 0.110 0.000 1.334 299 I CB -0.661 37.382 38.000 0.071 0.000 1.040 299 I HN 0.234 nan 8.210 nan 0.000 0.405 300 T N 0.251 114.860 114.554 0.092 0.000 2.653 300 T HA -0.300 4.048 4.350 -0.003 0.000 0.268 300 T C 2.030 176.775 174.700 0.075 0.000 1.035 300 T CA 1.806 63.950 62.100 0.073 0.000 1.154 300 T CB -0.375 68.526 68.868 0.055 0.000 0.862 300 T HN 0.307 nan 8.240 nan 0.000 0.441 301 R N -0.464 120.091 120.500 0.092 0.000 2.081 301 R HA -0.086 4.252 4.340 -0.003 0.000 0.235 301 R C 2.275 178.638 176.300 0.105 0.000 1.131 301 R CA 1.477 57.629 56.100 0.088 0.000 0.960 301 R CB -0.407 29.949 30.300 0.094 0.000 0.856 301 R HN 0.437 nan 8.270 nan 0.000 0.436 302 F N 1.219 121.162 119.950 -0.011 0.000 2.113 302 F HA -0.086 4.439 4.527 -0.003 0.000 0.297 302 F C 2.184 177.968 175.800 -0.027 0.000 1.103 302 F CA 1.429 59.407 58.000 -0.036 0.000 1.248 302 F CB -0.140 38.819 39.000 -0.068 0.000 0.999 302 F HN -0.112 nan 8.300 nan 0.000 0.475 303 R N 0.346 120.816 120.500 -0.050 0.000 2.073 303 R HA -0.128 4.210 4.340 -0.003 0.000 0.234 303 R C 2.461 178.669 176.300 -0.153 0.000 1.134 303 R CA 1.289 57.300 56.100 -0.148 0.000 0.952 303 R CB -1.045 29.263 30.300 0.012 0.000 0.850 303 R HN 0.409 nan 8.270 nan 0.000 0.433 304 A N 0.794 123.572 122.820 -0.071 0.000 1.940 304 A HA -0.117 4.201 4.320 -0.003 0.000 0.219 304 A C 2.340 179.875 177.584 -0.082 0.000 1.176 304 A CA 1.860 53.865 52.037 -0.054 0.000 0.631 304 A CB -0.996 17.997 19.000 -0.012 0.000 0.814 304 A HN 0.492 nan 8.150 nan 0.000 0.446 305 G N -1.341 107.386 108.800 -0.121 0.000 2.511 305 G HA2 0.082 4.040 3.960 -0.003 0.000 0.217 305 G HA3 0.082 4.040 3.960 -0.003 0.000 0.217 305 G C 1.247 176.061 174.900 -0.144 0.000 1.133 305 G CA 0.995 46.044 45.100 -0.084 0.000 0.792 305 G HN 0.326 nan 8.290 nan 0.000 0.539 306 V N 0.131 119.863 119.914 -0.303 0.000 3.235 306 V HA -0.085 4.033 4.120 -0.003 0.000 0.259 306 V C 2.636 178.641 176.094 -0.148 0.000 1.133 306 V CA 1.025 63.154 62.300 -0.286 0.000 1.128 306 V CB -0.033 31.500 31.823 -0.483 0.000 0.757 306 V HN 0.391 nan 8.190 nan 0.000 0.469 307 Q N -0.020 119.709 119.800 -0.119 0.000 2.112 307 Q HA -0.265 4.073 4.340 -0.003 0.000 0.206 307 Q C 1.709 177.674 176.000 -0.059 0.000 0.987 307 Q CA 1.916 57.676 55.803 -0.072 0.000 0.858 307 Q CB -0.200 28.508 28.738 -0.051 0.000 0.905 307 Q HN 0.576 nan 8.270 nan 0.000 0.420 308 D N -0.175 120.198 120.400 -0.046 0.000 2.371 308 D HA 0.028 4.666 4.640 -0.003 0.000 0.221 308 D C 0.213 176.461 176.300 -0.087 0.000 0.986 308 D CA 0.681 54.668 54.000 -0.022 0.000 0.899 308 D CB 0.156 41.001 40.800 0.075 0.000 0.902 308 D HN 0.173 nan 8.370 nan 0.000 0.530 309 L N 0.937 122.077 121.223 -0.138 0.000 2.334 309 L HA 0.320 4.658 4.340 -0.003 0.000 0.270 309 L C -1.996 174.728 176.870 -0.244 0.000 1.018 309 L CA -1.920 52.802 54.840 -0.198 0.000 0.811 309 L CB 1.924 43.955 42.059 -0.048 0.000 1.271 309 L HN -0.279 nan 8.230 nan 0.000 0.443 310 P HA 0.254 nan 4.420 nan 0.000 0.212 310 P C -1.163 175.591 177.300 -0.911 0.000 1.816 310 P CA 0.198 62.952 63.100 -0.577 0.000 0.944 310 P CB -0.421 30.946 31.700 -0.554 0.000 1.896 311 F N -0.862 119.030 119.950 -0.096 0.000 2.643 311 F HA 0.544 5.069 4.527 -0.003 0.000 0.314 311 F C 0.623 176.379 175.800 -0.073 0.000 1.096 311 F CA -0.854 57.100 58.000 -0.078 0.000 0.953 311 F CB 2.008 40.956 39.000 -0.087 0.000 1.345 311 F HN -0.229 nan 8.300 nan 0.000 0.468 312 T N 1.338 115.979 114.554 0.146 0.000 2.856 312 T HA 0.779 5.127 4.350 -0.003 0.000 0.283 312 T C -1.179 173.557 174.700 0.061 0.000 1.008 312 T CA -0.543 61.594 62.100 0.062 0.000 0.997 312 T CB 0.866 69.751 68.868 0.029 0.000 0.992 312 T HN 0.492 nan 8.240 nan 0.000 0.454 313 L N 3.533 124.776 121.223 0.034 0.000 2.322 313 L HA 0.762 5.100 4.340 -0.003 0.000 0.279 313 L C 1.000 177.894 176.870 0.038 0.000 1.036 313 L CA -1.046 53.821 54.840 0.044 0.000 0.807 313 L CB 1.351 43.427 42.059 0.030 0.000 1.226 313 L HN 0.929 nan 8.230 nan 0.000 0.433 314 A N 0.795 123.642 122.820 0.044 0.000 2.346 314 A HA 0.099 4.417 4.320 -0.003 0.000 0.255 314 A C -0.036 177.571 177.584 0.038 0.000 1.113 314 A CA -0.235 51.822 52.037 0.034 0.000 0.798 314 A CB -0.007 19.009 19.000 0.026 0.000 1.073 314 A HN 0.777 nan 8.150 nan 0.000 0.502 315 D N 0.349 120.770 120.400 0.036 0.000 2.688 315 D HA 0.341 4.979 4.640 -0.003 0.000 0.228 315 D C -0.341 175.989 176.300 0.049 0.000 1.116 315 D CA 0.779 54.803 54.000 0.040 0.000 1.023 315 D CB -0.126 40.697 40.800 0.038 0.000 1.100 315 D HN 0.410 nan 8.370 nan 0.000 0.487 316 S N 0.654 116.383 115.700 0.049 0.000 2.502 316 S HA 0.362 4.830 4.470 -0.003 0.000 0.304 316 S C 0.413 175.040 174.600 0.046 0.000 1.097 316 S CA -0.865 57.364 58.200 0.047 0.000 1.045 316 S CB 0.525 63.747 63.200 0.037 0.000 1.019 316 S HN 0.479 nan 8.310 nan 0.000 0.481 317 C N 2.969 122.293 119.300 0.040 0.000 2.548 317 C HA 0.612 5.070 4.460 -0.003 0.000 0.297 317 C C 0.997 175.996 174.990 0.014 0.000 1.422 317 C CA -0.600 58.439 59.018 0.035 0.000 1.785 317 C CB -2.457 25.307 27.740 0.039 0.000 2.593 317 C HN 0.715 nan 8.230 nan 0.000 0.545 318 S N 0.628 116.323 115.700 -0.009 0.000 2.719 318 S HA 0.733 5.201 4.470 -0.003 0.000 0.285 318 S C 1.255 175.784 174.600 -0.118 0.000 1.137 318 S CA 0.277 58.435 58.200 -0.070 0.000 1.012 318 S CB 1.026 64.169 63.200 -0.094 0.000 1.134 318 S HN 0.768 nan 8.310 nan 0.000 0.544 319 A N -0.162 122.505 122.820 -0.257 0.000 2.125 319 A HA 0.201 4.519 4.320 -0.003 0.000 0.219 319 A C 0.840 178.322 177.584 -0.171 0.000 1.156 319 A CA 0.565 52.455 52.037 -0.245 0.000 0.671 319 A CB -1.025 17.707 19.000 -0.447 0.000 0.794 319 A HN 0.723 nan 8.150 nan 0.000 0.459 320 I N 0.994 121.456 120.570 -0.180 0.000 2.352 320 I HA 0.132 4.300 4.170 -0.003 0.000 0.290 320 I C -0.319 175.775 176.117 -0.038 0.000 1.036 320 I CA 0.016 61.277 61.300 -0.066 0.000 1.336 320 I CB 0.987 38.950 38.000 -0.062 0.000 1.407 320 I HN 0.152 nan 8.210 nan 0.000 0.497 321 Q N 7.895 127.670 119.800 -0.041 0.000 2.558 321 Q HA 0.361 4.699 4.340 -0.003 0.000 0.252 321 Q C -2.505 173.506 176.000 0.017 0.000 1.015 321 Q CA -1.889 53.912 55.803 -0.002 0.000 0.720 321 Q CB 1.625 30.329 28.738 -0.057 0.000 1.215 321 Q HN 0.283 nan 8.270 nan 0.000 0.500 322 P HA 0.117 nan 4.420 nan 0.000 0.271 322 P C -0.465 176.866 177.300 0.051 0.000 1.220 322 P CA -0.268 62.848 63.100 0.026 0.000 0.768 322 P CB 0.839 32.550 31.700 0.018 0.000 0.848 323 L N 5.382 126.620 121.223 0.026 0.000 2.301 323 L HA 0.324 4.662 4.340 -0.003 0.000 0.278 323 L C -0.410 176.473 176.870 0.021 0.000 1.022 323 L CA -0.841 54.011 54.840 0.021 0.000 0.854 323 L CB 0.453 42.475 42.059 -0.061 0.000 1.226 323 L HN 0.247 nan 8.230 nan 0.000 0.429 324 I N 5.895 126.502 120.570 0.063 0.000 2.587 324 I HA -0.020 4.148 4.170 -0.003 0.000 0.284 324 I C 1.156 177.363 176.117 0.150 0.000 1.134 324 I CA 0.297 61.641 61.300 0.075 0.000 1.410 324 I CB 1.058 39.092 38.000 0.057 0.000 1.392 324 I HN 0.379 nan 8.210 nan 0.000 0.545 325 V N 5.151 125.142 119.914 0.128 0.000 3.379 325 V HA 0.260 4.378 4.120 -0.003 0.000 0.249 325 V C 1.666 177.812 176.094 0.086 0.000 1.184 325 V CA 1.043 63.451 62.300 0.181 0.000 1.106 325 V CB 0.020 31.939 31.823 0.160 0.000 0.826 325 V HN 1.083 nan 8.190 nan 0.000 0.465 326 G N 1.046 109.876 108.800 0.050 0.000 5.045 326 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.229 326 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.229 326 G C 0.173 175.083 174.900 0.017 0.000 1.440 326 G CA 0.408 45.523 45.100 0.024 0.000 0.936 326 G HN 0.585 nan 8.290 nan 0.000 0.690 327 D N 1.831 122.241 120.400 0.017 0.000 2.339 327 D HA 0.506 5.144 4.640 -0.003 0.000 0.256 327 D C 1.576 177.885 176.300 0.014 0.000 1.214 327 D CA 0.477 54.483 54.000 0.011 0.000 0.877 327 D CB 0.325 41.129 40.800 0.007 0.000 1.111 327 D HN 0.418 nan 8.370 nan 0.000 0.478 328 N N 1.496 120.201 118.700 0.009 0.000 2.104 328 N HA -0.188 4.550 4.740 -0.003 0.000 0.190 328 N C 1.501 177.014 175.510 0.006 0.000 1.024 328 N CA 0.993 54.047 53.050 0.007 0.000 0.853 328 N CB 0.011 38.501 38.487 0.004 0.000 1.008 328 N HN 0.214 nan 8.380 nan 0.000 0.424 329 S N 0.145 115.849 115.700 0.006 0.000 2.382 329 S HA -0.051 4.417 4.470 -0.003 0.000 0.228 329 S C 1.813 176.419 174.600 0.009 0.000 1.027 329 S CA 0.685 58.888 58.200 0.005 0.000 0.991 329 S CB -0.076 63.127 63.200 0.004 0.000 0.823 329 S HN 0.248 nan 8.310 nan 0.000 0.469 330 R N 1.237 121.746 120.500 0.015 0.000 2.113 330 R HA -0.142 4.196 4.340 -0.003 0.000 0.231 330 R C 2.574 178.894 176.300 0.033 0.000 1.129 330 R CA 1.699 57.817 56.100 0.029 0.000 0.915 330 R CB -1.235 29.087 30.300 0.037 0.000 0.837 330 R HN 0.436 nan 8.270 nan 0.000 0.430 331 A N 1.335 124.171 122.820 0.028 0.000 1.859 331 A HA -0.212 4.106 4.320 -0.003 0.000 0.218 331 A C 2.506 180.082 177.584 -0.014 0.000 1.209 331 A CA 1.764 53.807 52.037 0.009 0.000 0.639 331 A CB -0.994 18.008 19.000 0.004 0.000 0.835 331 A HN 0.292 nan 8.150 nan 0.000 0.450 332 L N -0.924 120.290 121.223 -0.015 0.000 1.991 332 L HA -0.355 3.983 4.340 -0.003 0.000 0.221 332 L C 3.010 179.862 176.870 -0.029 0.000 1.079 332 L CA 2.374 57.198 54.840 -0.027 0.000 0.778 332 L CB -0.589 41.460 42.059 -0.017 0.000 0.893 332 L HN 0.695 nan 8.230 nan 0.000 0.437 333 Q N -0.233 119.560 119.800 -0.011 0.000 2.135 333 Q HA -0.244 4.094 4.340 -0.003 0.000 0.204 333 Q C 2.341 178.335 176.000 -0.010 0.000 0.981 333 Q CA 1.554 57.353 55.803 -0.007 0.000 0.856 333 Q CB -0.096 28.646 28.738 0.006 0.000 0.902 333 Q HN 0.533 nan 8.270 nan 0.000 0.425 334 L N 0.037 121.258 121.223 -0.004 0.000 1.976 334 L HA -0.185 4.153 4.340 -0.003 0.000 0.209 334 L C 2.446 179.285 176.870 -0.051 0.000 1.071 334 L CA 1.569 56.405 54.840 -0.007 0.000 0.746 334 L CB -0.803 41.260 42.059 0.006 0.000 0.890 334 L HN 0.435 nan 8.230 nan 0.000 0.432 335 A N -0.384 122.388 122.820 -0.080 0.000 1.927 335 A HA -0.319 3.999 4.320 -0.003 0.000 0.220 335 A C 2.036 179.525 177.584 -0.159 0.000 1.185 335 A CA 2.227 54.182 52.037 -0.137 0.000 0.639 335 A CB -0.659 18.249 19.000 -0.153 0.000 0.820 335 A HN 0.531 nan 8.150 nan 0.000 0.451 336 E N -0.527 119.601 120.200 -0.119 0.000 2.274 336 E HA -0.093 4.255 4.350 -0.003 0.000 0.194 336 E C 2.009 178.575 176.600 -0.056 0.000 0.996 336 E CA 0.950 57.285 56.400 -0.108 0.000 0.840 336 E CB -0.034 29.623 29.700 -0.071 0.000 0.772 336 E HN 0.400 nan 8.360 nan 0.000 0.491 337 K N -0.083 120.296 120.400 -0.034 0.000 2.076 337 K HA 0.002 4.320 4.320 -0.003 0.000 0.204 337 K C 2.050 178.659 176.600 0.016 0.000 1.051 337 K CA 0.537 56.825 56.287 0.001 0.000 0.949 337 K CB -0.257 32.251 32.500 0.013 0.000 0.726 337 K HN 0.245 nan 8.250 nan 0.000 0.443 338 L N 0.482 121.699 121.223 -0.009 0.000 2.017 338 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 338 L C 2.635 179.546 176.870 0.069 0.000 1.073 338 L CA 1.385 56.237 54.840 0.019 0.000 0.745 338 L CB -0.297 41.745 42.059 -0.029 0.000 0.894 338 L HN 0.146 nan 8.230 nan 0.000 0.432 339 R N -0.582 119.910 120.500 -0.012 0.000 2.091 339 R HA -0.236 4.102 4.340 -0.003 0.000 0.238 339 R C 2.261 178.696 176.300 0.226 0.000 1.136 339 R CA 1.606 57.735 56.100 0.049 0.000 0.959 339 R CB -0.382 29.756 30.300 -0.270 0.000 0.856 339 R HN 0.455 nan 8.270 nan 0.000 0.437 340 Q N 0.537 120.408 119.800 0.117 0.000 2.224 340 Q HA -0.131 4.207 4.340 -0.003 0.000 0.203 340 Q C 1.198 177.272 176.000 0.122 0.000 0.970 340 Q CA 1.082 56.958 55.803 0.122 0.000 0.865 340 Q CB 0.353 29.132 28.738 0.068 0.000 0.922 340 Q HN 0.363 nan 8.270 nan 0.000 0.445 341 Q N -0.934 118.941 119.800 0.126 0.000 2.280 341 Q HA 0.106 4.444 4.340 -0.003 0.000 0.202 341 Q C 0.471 176.574 176.000 0.171 0.000 0.903 341 Q CA 0.607 56.484 55.803 0.123 0.000 0.948 341 Q CB 0.944 29.745 28.738 0.105 0.000 1.058 341 Q HN 0.563 nan 8.270 nan 0.000 0.493 342 G N 0.877 109.825 108.800 0.247 0.000 2.147 342 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.244 342 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.244 342 G C -0.037 175.139 174.900 0.459 0.000 1.005 342 G CA -0.001 45.292 45.100 0.322 0.000 0.713 342 G HN 0.399 nan 8.290 nan 0.000 0.515 343 C N 0.692 120.252 119.300 0.433 0.000 2.322 343 C HA 0.523 4.981 4.460 -0.003 0.000 0.324 343 C C 0.460 175.683 174.990 0.389 0.000 1.249 343 C CA -1.193 58.098 59.018 0.456 0.000 1.453 343 C CB 0.487 28.455 27.740 0.380 0.000 2.145 343 C HN 0.443 nan 8.230 nan 0.000 0.466 344 W N 5.727 127.141 121.300 0.190 0.000 2.357 344 W HA 0.552 5.210 4.660 -0.004 0.000 0.317 344 W C -0.393 176.172 176.519 0.076 0.000 1.101 344 W CA 0.152 57.486 57.345 -0.017 0.000 1.380 344 W CB 1.166 30.509 29.460 -0.195 0.000 1.266 344 W HN 0.650 nan 8.180 nan 0.000 0.419 345 V N 3.100 122.897 119.914 -0.195 0.000 3.126 345 V HA 0.793 4.911 4.120 -0.003 0.000 0.314 345 V C -0.697 175.263 176.094 -0.224 0.000 1.138 345 V CA -0.806 61.455 62.300 -0.065 0.000 1.034 345 V CB 1.641 33.428 31.823 -0.060 0.000 1.075 345 V HN 0.401 nan 8.190 nan 0.000 0.442 346 T N 1.093 115.605 114.554 -0.070 0.000 2.841 346 T HA 0.791 5.139 4.350 -0.003 0.000 0.285 346 T C -0.363 174.316 174.700 -0.036 0.000 0.991 346 T CA 0.165 62.236 62.100 -0.049 0.000 0.966 346 T CB 0.954 69.877 68.868 0.092 0.000 0.962 346 T HN 1.894 nan 8.240 nan 0.000 0.438 347 A N 5.241 128.031 122.820 -0.051 0.000 2.274 347 A HA 0.694 5.012 4.320 -0.003 0.000 0.309 347 A C -0.427 177.153 177.584 -0.007 0.000 1.226 347 A CA -0.682 51.334 52.037 -0.036 0.000 0.853 347 A CB -0.008 18.962 19.000 -0.049 0.000 1.146 347 A HN 0.717 nan 8.150 nan 0.000 0.518 348 I N 3.389 123.958 120.570 -0.001 0.000 2.328 348 I HA 0.410 4.577 4.170 -0.003 0.000 0.287 348 I C 0.655 176.773 176.117 0.003 0.000 1.012 348 I CA -0.173 61.131 61.300 0.007 0.000 1.195 348 I CB 0.895 38.902 38.000 0.011 0.000 1.350 348 I HN 0.865 nan 8.210 nan 0.000 0.464 349 R N 6.669 127.171 120.500 0.004 0.000 2.888 349 R HA 0.770 5.108 4.340 -0.003 0.000 0.266 349 R C -2.990 173.311 176.300 0.002 0.000 1.020 349 R CA -1.920 54.181 56.100 0.002 0.000 0.963 349 R CB 1.382 31.684 30.300 0.003 0.000 1.197 349 R HN 0.107 nan 8.270 nan 0.000 0.481 350 P HA -0.026 nan 4.420 nan 0.000 0.264 350 P C -2.078 175.224 177.300 0.002 0.000 1.173 350 P CA -0.581 62.519 63.100 -0.001 0.000 0.761 350 P CB 0.275 31.974 31.700 -0.001 0.000 0.794 351 P HA 0.015 nan 4.420 nan 0.000 0.255 351 P C 0.834 178.132 177.300 -0.005 0.000 1.248 351 P CA 0.574 63.673 63.100 -0.002 0.000 0.807 351 P CB -0.136 31.564 31.700 -0.000 0.000 1.150 352 T N -0.330 114.223 114.554 -0.003 0.000 2.737 352 T HA -0.043 4.305 4.350 -0.003 0.000 0.269 352 T C 1.126 175.817 174.700 -0.015 0.000 1.040 352 T CA 1.497 63.593 62.100 -0.006 0.000 1.142 352 T CB -0.446 68.422 68.868 0.001 0.000 0.861 352 T HN 0.113 nan 8.240 nan 0.000 0.456 353 V N -2.928 116.978 119.914 -0.014 0.000 3.130 353 V HA 0.603 4.721 4.120 -0.003 0.000 0.310 353 V C -3.153 172.931 176.094 -0.017 0.000 1.158 353 V CA -3.375 58.912 62.300 -0.021 0.000 1.029 353 V CB 1.533 33.343 31.823 -0.022 0.000 1.057 353 V HN -0.236 nan 8.190 nan 0.000 0.436 354 P HA 0.103 nan 4.420 nan 0.000 0.259 354 P C 0.230 177.523 177.300 -0.010 0.000 1.163 354 P CA 0.961 64.052 63.100 -0.017 0.000 0.760 354 P CB -0.112 31.576 31.700 -0.019 0.000 0.762 355 A N 4.036 126.851 122.820 -0.008 0.000 2.587 355 A HA 0.336 4.654 4.320 -0.003 0.000 0.235 355 A C 1.577 179.158 177.584 -0.004 0.000 1.044 355 A CA 0.796 52.830 52.037 -0.005 0.000 0.754 355 A CB -1.189 17.808 19.000 -0.005 0.000 0.968 355 A HN 0.967 nan 8.150 nan 0.000 0.509 356 G N 1.704 110.503 108.800 -0.002 0.000 2.147 356 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.244 356 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.244 356 G C 0.483 175.384 174.900 0.002 0.000 1.005 356 G CA 0.753 45.853 45.100 -0.000 0.000 0.713 356 G HN 1.374 nan 8.290 nan 0.000 0.515 357 T N -0.050 114.505 114.554 0.002 0.000 3.111 357 T HA 0.559 4.907 4.350 -0.003 0.000 0.284 357 T C 1.310 176.015 174.700 0.007 0.000 0.983 357 T CA 0.793 62.895 62.100 0.003 0.000 0.900 357 T CB 0.381 69.245 68.868 -0.006 0.000 1.132 357 T HN 1.575 nan 8.240 nan 0.000 0.531 358 A N 3.355 126.180 122.820 0.009 0.000 2.592 358 A HA 0.204 4.522 4.320 -0.003 0.000 0.250 358 A C 0.709 178.303 177.584 0.016 0.000 1.017 358 A CA 0.514 52.557 52.037 0.010 0.000 0.794 358 A CB -0.220 18.788 19.000 0.013 0.000 0.917 358 A HN 0.663 nan 8.150 nan 0.000 0.515 359 R N 2.180 122.684 120.500 0.007 0.000 2.795 359 R HA 0.751 5.089 4.340 -0.003 0.000 0.275 359 R C -1.474 174.817 176.300 -0.016 0.000 0.981 359 R CA -1.054 55.047 56.100 0.002 0.000 0.917 359 R CB 1.154 31.457 30.300 0.005 0.000 1.202 359 R HN 0.431 nan 8.270 nan 0.000 0.469 360 L N 1.949 123.149 121.223 -0.037 0.000 2.292 360 L HA 0.449 4.787 4.340 -0.003 0.000 0.284 360 L C 0.545 177.398 176.870 -0.028 0.000 1.065 360 L CA -0.697 54.112 54.840 -0.051 0.000 0.806 360 L CB 1.141 43.138 42.059 -0.102 0.000 1.175 360 L HN 0.533 nan 8.230 nan 0.000 0.431 361 R N 4.673 125.169 120.500 -0.006 0.000 2.593 361 R HA 0.380 4.718 4.340 -0.003 0.000 0.282 361 R C -0.939 175.371 176.300 0.016 0.000 1.300 361 R CA -0.441 55.666 56.100 0.012 0.000 1.221 361 R CB 0.063 30.385 30.300 0.037 0.000 1.157 361 R HN 0.589 nan 8.270 nan 0.000 0.555 362 L N 3.032 124.235 121.223 -0.033 0.000 2.350 362 L HA 0.359 4.697 4.340 -0.003 0.000 0.275 362 L C 0.579 177.435 176.870 -0.024 0.000 1.099 362 L CA -0.405 54.394 54.840 -0.068 0.000 0.808 362 L CB 1.652 43.542 42.059 -0.282 0.000 1.149 362 L HN 0.529 nan 8.230 nan 0.000 0.442 363 T N 0.700 115.299 114.554 0.075 0.000 2.863 363 T HA 0.728 5.076 4.350 -0.003 0.000 0.285 363 T C -0.440 174.329 174.700 0.116 0.000 1.009 363 T CA -0.862 61.318 62.100 0.133 0.000 0.989 363 T CB 1.650 70.694 68.868 0.294 0.000 1.004 363 T HN 0.304 nan 8.240 nan 0.000 0.455 364 L N 2.060 123.322 121.223 0.066 0.000 2.313 364 L HA 0.866 5.204 4.340 -0.003 0.000 0.268 364 L C 0.563 177.581 176.870 0.246 0.000 1.010 364 L CA -1.027 53.833 54.840 0.034 0.000 0.814 364 L CB 2.222 44.242 42.059 -0.065 0.000 1.304 364 L HN 1.076 nan 8.230 nan 0.000 0.441 365 T N -2.998 111.786 114.554 0.382 0.000 2.841 365 T HA 0.528 4.876 4.350 -0.003 0.000 0.296 365 T C 0.339 175.180 174.700 0.235 0.000 1.166 365 T CA -0.114 62.174 62.100 0.313 0.000 1.007 365 T CB 1.787 70.796 68.868 0.234 0.000 1.253 365 T HN 0.580 nan 8.240 nan 0.000 0.511 366 A N 0.151 123.063 122.820 0.154 0.000 2.209 366 A HA 0.481 4.799 4.320 -0.003 0.000 0.212 366 A C 2.243 179.866 177.584 0.066 0.000 1.158 366 A CA 1.163 53.264 52.037 0.108 0.000 0.742 366 A CB -1.185 17.869 19.000 0.090 0.000 0.790 366 A HN 1.270 nan 8.150 nan 0.000 0.472 367 A N -0.752 122.081 122.820 0.022 0.000 2.016 367 A HA 0.122 4.440 4.320 -0.003 0.000 0.217 367 A C 0.980 178.471 177.584 -0.156 0.000 1.162 367 A CA 0.316 52.306 52.037 -0.078 0.000 0.662 367 A CB -0.476 18.434 19.000 -0.150 0.000 0.812 367 A HN 0.632 nan 8.150 nan 0.000 0.450 368 H N 0.065 119.095 119.070 -0.067 0.000 2.730 368 H HA 0.337 4.891 4.556 -0.004 0.000 0.376 368 H C 0.051 175.363 175.328 -0.026 0.000 1.299 368 H CA 0.496 56.488 56.048 -0.093 0.000 1.447 368 H CB 0.495 30.228 29.762 -0.049 0.000 1.493 368 H HN 0.306 nan 8.280 nan 0.000 0.619 369 E N 0.683 120.958 120.200 0.124 0.000 2.359 369 E HA 0.111 4.459 4.350 -0.003 0.000 0.266 369 E C 0.771 177.438 176.600 0.112 0.000 0.920 369 E CA -0.761 55.696 56.400 0.095 0.000 0.788 369 E CB 1.444 31.189 29.700 0.074 0.000 1.279 369 E HN 0.527 nan 8.360 nan 0.000 0.438 370 M N 0.840 120.496 119.600 0.093 0.000 2.149 370 M HA -0.188 4.290 4.480 -0.003 0.000 0.261 370 M C 1.815 178.173 176.300 0.097 0.000 1.064 370 M CA 1.719 57.073 55.300 0.090 0.000 1.102 370 M CB -1.081 31.563 32.600 0.073 0.000 1.369 370 M HN 0.469 nan 8.290 nan 0.000 0.408 371 Q N -0.250 119.607 119.800 0.095 0.000 2.297 371 Q HA -0.146 4.192 4.340 -0.003 0.000 0.204 371 Q C 0.850 176.924 176.000 0.122 0.000 0.962 371 Q CA 1.239 57.101 55.803 0.098 0.000 0.879 371 Q CB -0.666 28.128 28.738 0.093 0.000 0.947 371 Q HN 0.428 nan 8.270 nan 0.000 0.462 372 D N 1.268 121.752 120.400 0.139 0.000 2.117 372 D HA -0.071 4.567 4.640 -0.003 0.000 0.198 372 D C 1.946 178.393 176.300 0.244 0.000 0.982 372 D CA 0.631 54.751 54.000 0.199 0.000 0.828 372 D CB 0.004 40.936 40.800 0.220 0.000 0.967 372 D HN 0.196 nan 8.370 nan 0.000 0.464 373 I N 1.642 122.314 120.570 0.170 0.000 2.252 373 I HA -0.177 3.991 4.170 -0.003 0.000 0.245 373 I C 1.679 177.863 176.117 0.111 0.000 1.102 373 I CA 1.114 62.483 61.300 0.114 0.000 1.385 373 I CB -0.915 37.158 38.000 0.122 0.000 1.064 373 I HN -0.087 nan 8.210 nan 0.000 0.414 374 D N 0.054 120.520 120.400 0.110 0.000 2.117 374 D HA -0.184 4.454 4.640 -0.003 0.000 0.198 374 D C 2.281 178.638 176.300 0.094 0.000 0.982 374 D CA 0.878 54.934 54.000 0.092 0.000 0.828 374 D CB -0.179 40.666 40.800 0.075 0.000 0.967 374 D HN 0.128 nan 8.370 nan 0.000 0.464 375 R N 1.029 121.598 120.500 0.114 0.000 2.083 375 R HA -0.065 4.273 4.340 -0.003 0.000 0.237 375 R C 2.289 178.654 176.300 0.108 0.000 1.137 375 R CA 0.943 57.117 56.100 0.123 0.000 0.951 375 R CB -0.959 29.438 30.300 0.163 0.000 0.851 375 R HN 0.200 nan 8.270 nan 0.000 0.434 376 L N 0.007 121.274 121.223 0.073 0.000 2.012 376 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 376 L C 2.162 179.040 176.870 0.012 0.000 1.073 376 L CA 1.740 56.541 54.840 -0.064 0.000 0.748 376 L CB -0.310 41.510 42.059 -0.398 0.000 0.891 376 L HN 0.345 nan 8.230 nan 0.000 0.431 377 L N -0.346 120.925 121.223 0.080 0.000 2.017 377 L HA -0.278 4.060 4.340 -0.003 0.000 0.208 377 L C 2.626 179.666 176.870 0.283 0.000 1.073 377 L CA 1.738 56.670 54.840 0.153 0.000 0.745 377 L CB -0.667 41.486 42.059 0.157 0.000 0.894 377 L HN 0.395 nan 8.230 nan 0.000 0.432 378 E N 0.215 120.520 120.200 0.175 0.000 2.085 378 E HA -0.218 4.130 4.350 -0.003 0.000 0.194 378 E C 2.206 178.898 176.600 0.153 0.000 0.994 378 E CA 1.731 58.208 56.400 0.128 0.000 0.801 378 E CB 0.088 29.827 29.700 0.065 0.000 0.743 378 E HN 0.282 nan 8.360 nan 0.000 0.453 379 V N 1.250 121.235 119.914 0.119 0.000 2.427 379 V HA -0.234 3.883 4.120 -0.003 0.000 0.248 379 V C 2.446 178.599 176.094 0.098 0.000 1.051 379 V CA 1.309 63.667 62.300 0.097 0.000 1.048 379 V CB -0.355 31.516 31.823 0.079 0.000 0.666 379 V HN 0.321 nan 8.190 nan 0.000 0.456 380 L N -1.042 120.229 121.223 0.080 0.000 2.083 380 L HA -0.170 4.168 4.340 -0.003 0.000 0.209 380 L C 2.594 179.550 176.870 0.143 0.000 1.083 380 L CA 1.435 56.303 54.840 0.046 0.000 0.752 380 L CB -0.831 41.178 42.059 -0.083 0.000 0.899 380 L HN 0.434 nan 8.230 nan 0.000 0.433 381 H N -0.466 118.667 119.070 0.104 0.000 2.353 381 H HA -0.100 4.454 4.556 -0.004 0.000 0.300 381 H C 2.205 177.573 175.328 0.067 0.000 1.090 381 H CA 1.643 57.742 56.048 0.085 0.000 1.327 381 H CB -0.057 29.734 29.762 0.048 0.000 1.383 381 H HN 0.389 nan 8.280 nan 0.000 0.508 382 G N 0.401 109.318 108.800 0.194 0.000 2.408 382 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.215 382 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.215 382 G C 1.494 176.448 174.900 0.091 0.000 1.156 382 G CA 0.982 46.155 45.100 0.122 0.000 0.793 382 G HN 0.545 nan 8.290 nan 0.000 0.535 383 N N -1.031 117.726 118.700 0.094 0.000 2.684 383 N HA 0.379 5.117 4.740 -0.003 0.000 0.220 383 N C 1.172 176.733 175.510 0.086 0.000 1.037 383 N CA 0.866 53.960 53.050 0.074 0.000 0.975 383 N CB -0.213 38.312 38.487 0.064 0.000 1.426 383 N HN 0.674 nan 8.380 nan 0.000 0.450 384 G N 0.000 108.884 108.800 0.139 0.000 5.446 384 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 384 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 384 G CA 0.000 45.237 45.100 0.228 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925