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 3nq2_1_B DATA FIRST_RESID 4 DATA SEQUENCE DLKASSLRAL KLMHLATANX XDTDEKVIAL CHQAKTPVGT TDAIFIYPRF DATA SEQUENCE IPIARKTLKE QGTPEIRIWT STNFPHGNDD IDIALAETRA AIAYGADGVA DATA SEQUENCE VVFPYRALMA GNEQVGFDLV KACKEACAAA NVLLSVIIET GELKDEALIR DATA SEQUENCE KASEISIKAG ADHIVTSTGK VAEGATPESA RIMMEVIRDM GVEKTVGFIP DATA SEQUENCE VGGVRTAEDA QKYLAIADEL FGADWADARH YAFGASSLLA SLLKAL 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.302 176.300 0.004 0.000 2.045 4 D CA 0.000 54.003 54.000 0.005 0.000 0.868 4 D CB 0.000 40.803 40.800 0.005 0.000 0.688 5 L N 1.293 122.516 121.223 0.001 0.000 2.046 5 L HA 0.018 4.355 4.340 -0.004 0.000 0.208 5 L C 2.540 179.406 176.870 -0.007 0.000 1.077 5 L CA 2.378 57.216 54.840 -0.004 0.000 0.747 5 L CB -0.278 41.777 42.059 -0.006 0.000 0.896 5 L HN 0.610 nan 8.230 nan 0.000 0.432 6 K N -0.758 119.638 120.400 -0.006 0.000 2.057 6 K HA -0.122 4.195 4.320 -0.004 0.000 0.207 6 K C 2.071 178.669 176.600 -0.004 0.000 1.049 6 K CA 1.324 57.606 56.287 -0.007 0.000 0.931 6 K CB -0.406 32.091 32.500 -0.005 0.000 0.714 6 K HN 0.461 nan 8.250 nan 0.000 0.440 7 A N 1.713 124.533 122.820 0.001 0.000 1.877 7 A HA -0.202 4.116 4.320 -0.004 0.000 0.216 7 A C 2.260 179.849 177.584 0.007 0.000 1.186 7 A CA 2.306 54.346 52.037 0.006 0.000 0.620 7 A CB -0.741 18.264 19.000 0.009 0.000 0.822 7 A HN 0.421 nan 8.150 nan 0.000 0.443 8 S N -0.775 114.929 115.700 0.007 0.000 2.423 8 S HA -0.085 4.382 4.470 -0.004 0.000 0.231 8 S C 1.977 176.574 174.600 -0.005 0.000 1.014 8 S CA 1.502 59.708 58.200 0.010 0.000 0.965 8 S CB -0.517 62.693 63.200 0.016 0.000 0.785 8 S HN 0.409 nan 8.310 nan 0.000 0.495 9 S N 1.687 117.375 115.700 -0.020 0.000 2.371 9 S HA 0.108 4.575 4.470 -0.004 0.000 0.224 9 S C 1.693 176.276 174.600 -0.028 0.000 1.029 9 S CA 1.023 59.198 58.200 -0.042 0.000 0.978 9 S CB -0.537 62.638 63.200 -0.041 0.000 0.833 9 S HN 0.447 nan 8.310 nan 0.000 0.466 10 L N 2.175 123.392 121.223 -0.009 0.000 2.027 10 L HA 0.034 4.372 4.340 -0.004 0.000 0.206 10 L C 2.348 179.228 176.870 0.016 0.000 1.074 10 L CA 1.673 56.514 54.840 0.002 0.000 0.745 10 L CB -0.505 41.557 42.059 0.005 0.000 0.898 10 L HN 0.138 nan 8.230 nan 0.000 0.433 11 R N -0.580 119.934 120.500 0.022 0.000 2.096 11 R HA -0.212 4.125 4.340 -0.004 0.000 0.240 11 R C 2.117 178.462 176.300 0.076 0.000 1.139 11 R CA 1.620 57.745 56.100 0.041 0.000 0.952 11 R CB -0.421 29.902 30.300 0.038 0.000 0.854 11 R HN 0.521 nan 8.270 nan 0.000 0.436 12 A N 1.231 124.090 122.820 0.067 0.000 1.898 12 A HA -0.156 4.162 4.320 -0.004 0.000 0.216 12 A C 2.187 179.817 177.584 0.077 0.000 1.181 12 A CA 1.286 53.383 52.037 0.100 0.000 0.620 12 A CB -0.645 18.255 19.000 -0.167 0.000 0.819 12 A HN 0.475 nan 8.150 nan 0.000 0.442 13 L N -0.478 120.751 121.223 0.010 0.000 2.042 13 L HA -0.209 4.128 4.340 -0.004 0.000 0.210 13 L C 2.281 179.183 176.870 0.052 0.000 1.076 13 L CA 2.068 56.916 54.840 0.013 0.000 0.749 13 L CB -0.266 41.790 42.059 -0.004 0.000 0.893 13 L HN 0.316 nan 8.230 nan 0.000 0.432 14 K N -0.406 120.029 120.400 0.059 0.000 2.362 14 K HA -0.059 4.259 4.320 -0.004 0.000 0.200 14 K C 1.716 178.367 176.600 0.086 0.000 1.046 14 K CA 0.845 57.170 56.287 0.063 0.000 0.952 14 K CB -0.006 32.524 32.500 0.050 0.000 0.753 14 K HN 0.412 nan 8.250 nan 0.000 0.466 15 L N 0.362 121.658 121.223 0.122 0.000 2.592 15 L HA 0.160 4.497 4.340 -0.004 0.000 0.227 15 L C 0.722 177.663 176.870 0.119 0.000 1.127 15 L CA -0.280 54.637 54.840 0.128 0.000 0.884 15 L CB -0.007 42.162 42.059 0.183 0.000 1.065 15 L HN 0.144 nan 8.230 nan 0.000 0.457 16 M N -0.384 119.301 119.600 0.143 0.000 2.243 16 M HA 0.083 4.560 4.480 -0.004 0.000 0.341 16 M C -0.178 176.221 176.300 0.165 0.000 1.130 16 M CA 0.453 55.826 55.300 0.122 0.000 1.162 16 M CB 0.474 33.126 32.600 0.086 0.000 1.497 16 M HN 0.088 nan 8.290 nan 0.000 0.456 17 H N 2.910 121.911 119.070 -0.115 0.000 2.691 17 H HA 0.265 4.819 4.556 -0.003 0.000 0.281 17 H C -0.994 174.299 175.328 -0.058 0.000 1.121 17 H CA -0.970 54.989 56.048 -0.149 0.000 1.254 17 H CB 0.880 30.429 29.762 -0.355 0.000 1.390 17 H HN 0.373 nan 8.280 nan 0.000 0.491 18 L N 3.452 124.730 121.223 0.091 0.000 2.410 18 L HA 0.332 4.670 4.340 -0.004 0.000 0.273 18 L C -0.152 176.761 176.870 0.073 0.000 1.144 18 L CA 0.189 55.063 54.840 0.057 0.000 0.863 18 L CB 0.008 42.086 42.059 0.031 0.000 1.140 18 L HN 0.635 nan 8.230 nan 0.000 0.463 19 A N 3.378 126.239 122.820 0.068 0.000 2.386 19 A HA 0.797 5.114 4.320 -0.004 0.000 0.308 19 A C -0.105 177.490 177.584 0.019 0.000 1.128 19 A CA -0.575 51.509 52.037 0.078 0.000 0.789 19 A CB 0.850 19.958 19.000 0.181 0.000 1.325 19 A HN 0.669 nan 8.150 nan 0.000 0.437 20 T N 0.995 115.542 114.554 -0.012 0.000 2.899 20 T HA 0.422 4.769 4.350 -0.004 0.000 0.295 20 T C 1.483 176.188 174.700 0.008 0.000 1.033 20 T CA 0.349 62.438 62.100 -0.019 0.000 1.084 20 T CB 1.347 70.187 68.868 -0.048 0.000 0.979 20 T HN 0.989 nan 8.240 nan 0.000 0.532 21 A N 1.887 124.710 122.820 0.006 0.000 2.067 21 A HA 0.258 4.576 4.320 -0.004 0.000 0.217 21 A C 1.360 178.961 177.584 0.028 0.000 1.156 21 A CA 0.993 53.040 52.037 0.016 0.000 0.683 21 A CB -1.029 17.975 19.000 0.007 0.000 0.808 21 A HN 0.967 nan 8.150 nan 0.000 0.455 26 T N -1.825 112.579 114.554 -0.251 0.000 2.894 26 T HA 0.385 4.732 4.350 -0.004 0.000 0.309 26 T C 0.009 174.416 174.700 -0.488 0.000 1.208 26 T CA -0.619 61.352 62.100 -0.215 0.000 1.016 26 T CB 1.849 70.665 68.868 -0.086 0.000 1.192 26 T HN -0.247 nan 8.240 nan 0.000 0.491 27 D N 0.865 121.156 120.400 -0.182 0.000 2.116 27 D HA -0.153 4.485 4.640 -0.004 0.000 0.193 27 D C 1.707 177.907 176.300 -0.167 0.000 0.998 27 D CA 1.926 55.848 54.000 -0.131 0.000 0.836 27 D CB -0.070 40.750 40.800 0.034 0.000 0.951 27 D HN 0.899 nan 8.370 nan 0.000 0.449 28 E N 0.972 121.101 120.200 -0.118 0.000 2.058 28 E HA -0.235 4.112 4.350 -0.004 0.000 0.194 28 E C 1.708 178.228 176.600 -0.134 0.000 0.997 28 E CA 1.254 57.597 56.400 -0.096 0.000 0.801 28 E CB 0.095 29.762 29.700 -0.056 0.000 0.746 28 E HN 0.199 nan 8.360 nan 0.000 0.450 29 K N 0.063 120.359 120.400 -0.173 0.000 2.097 29 K HA -0.079 4.238 4.320 -0.004 0.000 0.205 29 K C 2.200 178.665 176.600 -0.225 0.000 1.050 29 K CA 1.228 57.409 56.287 -0.175 0.000 0.938 29 K CB 0.023 32.419 32.500 -0.172 0.000 0.718 29 K HN 0.033 nan 8.250 nan 0.000 0.442 30 V N 1.784 121.502 119.914 -0.327 0.000 2.358 30 V HA -0.231 3.887 4.120 -0.004 0.000 0.246 30 V C 2.152 178.099 176.094 -0.244 0.000 1.047 30 V CA 1.595 63.707 62.300 -0.312 0.000 1.035 30 V CB -0.366 31.207 31.823 -0.417 0.000 0.658 30 V HN 0.252 nan 8.190 nan 0.000 0.452 31 I N 0.449 120.875 120.570 -0.240 0.000 2.226 31 I HA -0.251 3.916 4.170 -0.004 0.000 0.245 31 I C 2.655 178.500 176.117 -0.452 0.000 1.100 31 I CA 1.554 62.665 61.300 -0.314 0.000 1.374 31 I CB -0.587 37.291 38.000 -0.204 0.000 1.057 31 I HN 0.281 nan 8.210 nan 0.000 0.413 32 A N 0.539 123.218 122.820 -0.234 0.000 1.902 32 A HA -0.225 4.093 4.320 -0.004 0.000 0.217 32 A C 2.265 179.782 177.584 -0.112 0.000 1.181 32 A CA 1.642 53.609 52.037 -0.116 0.000 0.623 32 A CB -0.810 18.159 19.000 -0.052 0.000 0.818 32 A HN 0.402 nan 8.150 nan 0.000 0.443 33 L N -0.280 120.860 121.223 -0.138 0.000 2.046 33 L HA -0.165 4.172 4.340 -0.004 0.000 0.208 33 L C 2.477 179.291 176.870 -0.094 0.000 1.077 33 L CA 2.209 56.990 54.840 -0.099 0.000 0.747 33 L CB -0.774 41.219 42.059 -0.109 0.000 0.896 33 L HN 0.464 nan 8.230 nan 0.000 0.432 34 C N -0.433 118.768 119.300 -0.166 0.000 2.413 34 C HA -0.183 4.274 4.460 -0.004 0.000 0.276 34 C C 2.648 177.610 174.990 -0.047 0.000 1.248 34 C CA 0.799 59.735 59.018 -0.136 0.000 1.742 34 C CB -1.493 26.124 27.740 -0.204 0.000 2.017 34 C HN 0.633 nan 8.230 nan 0.000 0.481 35 H N 0.209 119.267 119.070 -0.020 0.000 2.353 35 H HA -0.145 4.408 4.556 -0.005 0.000 0.300 35 H C 2.231 177.551 175.328 -0.013 0.000 1.090 35 H CA 1.729 57.768 56.048 -0.015 0.000 1.327 35 H CB -0.886 28.866 29.762 -0.017 0.000 1.383 35 H HN 0.626 nan 8.280 nan 0.000 0.508 36 Q N 0.604 120.459 119.800 0.092 0.000 2.291 36 Q HA -0.044 4.294 4.340 -0.004 0.000 0.205 36 Q C 2.058 178.078 176.000 0.033 0.000 0.970 36 Q CA 0.982 56.813 55.803 0.047 0.000 0.876 36 Q CB 0.038 28.787 28.738 0.018 0.000 0.935 36 Q HN 0.411 nan 8.270 nan 0.000 0.455 37 A N 0.713 123.551 122.820 0.030 0.000 2.119 37 A HA -0.034 4.283 4.320 -0.004 0.000 0.216 37 A C 1.073 178.677 177.584 0.033 0.000 1.152 37 A CA 0.353 52.406 52.037 0.026 0.000 0.708 37 A CB -0.035 18.977 19.000 0.019 0.000 0.805 37 A HN 0.157 nan 8.150 nan 0.000 0.460 38 K N 1.903 122.330 120.400 0.044 0.000 2.266 38 K HA 0.261 4.578 4.320 -0.004 0.000 0.274 38 K C -0.249 176.367 176.600 0.027 0.000 1.090 38 K CA 0.053 56.363 56.287 0.038 0.000 0.925 38 K CB 0.260 32.788 32.500 0.048 0.000 1.225 38 K HN 0.374 nan 8.250 nan 0.000 0.458 39 T N 0.895 115.460 114.554 0.019 0.000 2.944 39 T HA 0.363 4.710 4.350 -0.004 0.000 0.284 39 T C -1.734 172.970 174.700 0.007 0.000 1.010 39 T CA -1.878 60.228 62.100 0.011 0.000 1.025 39 T CB 1.351 70.224 68.868 0.007 0.000 1.079 39 T HN 0.275 nan 8.240 nan 0.000 0.516 40 P HA -0.030 nan 4.420 nan 0.000 0.221 40 P C 1.311 178.612 177.300 0.002 0.000 1.145 40 P CA 0.796 63.896 63.100 -0.000 0.000 0.795 40 P CB -0.129 31.570 31.700 -0.003 0.000 0.775 41 V N -6.204 113.712 119.914 0.003 0.000 3.643 41 V HA 0.627 4.744 4.120 -0.004 0.000 0.280 41 V C 0.738 176.837 176.094 0.008 0.000 1.351 41 V CA 0.510 62.812 62.300 0.004 0.000 1.073 41 V CB -0.067 31.757 31.823 0.001 0.000 0.863 41 V HN 0.163 nan 8.190 nan 0.000 0.436 42 G N 0.290 109.097 108.800 0.011 0.000 2.336 42 G HA2 0.408 4.365 3.960 -0.004 0.000 0.300 42 G HA3 0.408 4.365 3.960 -0.004 0.000 0.300 42 G C -0.565 174.347 174.900 0.020 0.000 1.375 42 G CA -0.053 45.056 45.100 0.016 0.000 0.885 42 G HN 0.766 nan 8.290 nan 0.000 0.599 43 T N -1.598 112.971 114.554 0.025 0.000 2.928 43 T HA 0.705 5.053 4.350 -0.004 0.000 0.284 43 T C 1.035 175.756 174.700 0.036 0.000 1.008 43 T CA 0.544 62.662 62.100 0.030 0.000 1.057 43 T CB 1.288 70.175 68.868 0.032 0.000 1.018 43 T HN 1.697 nan 8.240 nan 0.000 0.493 44 T N -0.508 114.069 114.554 0.039 0.000 2.813 44 T HA 0.154 4.501 4.350 -0.004 0.000 0.297 44 T C 0.862 175.599 174.700 0.063 0.000 1.036 44 T CA -0.046 62.085 62.100 0.053 0.000 1.044 44 T CB 0.506 69.405 68.868 0.052 0.000 0.993 44 T HN 0.725 nan 8.240 nan 0.000 0.535 45 D N 0.622 121.075 120.400 0.088 0.000 2.178 45 D HA 0.174 4.811 4.640 -0.004 0.000 0.202 45 D C 0.600 176.941 176.300 0.070 0.000 0.974 45 D CA 1.350 55.407 54.000 0.095 0.000 0.841 45 D CB -0.051 40.831 40.800 0.136 0.000 0.953 45 D HN 0.956 nan 8.370 nan 0.000 0.478 46 A N -1.143 121.701 122.820 0.041 0.000 2.536 46 A HA 0.588 4.906 4.320 -0.004 0.000 0.293 46 A C -1.297 176.285 177.584 -0.003 0.000 1.119 46 A CA -0.702 51.324 52.037 -0.018 0.000 0.654 46 A CB 0.495 19.372 19.000 -0.204 0.000 1.291 46 A HN 0.239 nan 8.150 nan 0.000 0.439 47 I N -2.815 117.765 120.570 0.017 0.000 2.957 47 I HA 0.896 5.064 4.170 -0.004 0.000 0.310 47 I C -0.992 175.193 176.117 0.113 0.000 1.063 47 I CA -0.945 60.380 61.300 0.041 0.000 1.033 47 I CB 2.167 40.167 38.000 0.000 0.000 1.230 47 I HN 0.674 nan 8.210 nan 0.000 0.447 48 F N 5.805 125.715 119.950 -0.067 0.000 2.499 48 F HA 0.781 5.306 4.527 -0.003 0.000 0.333 48 F C -0.922 174.783 175.800 -0.158 0.000 1.138 48 F CA -0.614 57.338 58.000 -0.081 0.000 0.945 48 F CB 1.288 40.241 39.000 -0.078 0.000 1.181 48 F HN 0.591 nan 8.300 nan 0.000 0.435 49 I N 1.618 121.744 120.570 -0.739 0.000 3.102 49 I HA 0.508 4.676 4.170 -0.004 0.000 0.310 49 I C -1.699 174.020 176.117 -0.664 0.000 1.246 49 I CA -1.217 59.727 61.300 -0.594 0.000 0.979 49 I CB 1.863 39.730 38.000 -0.222 0.000 1.267 49 I HN 0.390 nan 8.210 nan 0.000 0.451 50 Y N 2.558 122.712 120.300 -0.243 0.000 2.480 50 Y HA 0.251 4.798 4.550 -0.004 0.000 0.338 50 Y C -1.646 174.096 175.900 -0.263 0.000 1.220 50 Y CA -1.172 56.797 58.100 -0.218 0.000 1.430 50 Y CB 0.022 38.456 38.460 -0.043 0.000 1.311 50 Y HN 0.435 nan 8.280 nan 0.000 0.575 51 P HA -0.236 nan 4.420 nan 0.000 0.216 51 P C 1.175 177.902 177.300 -0.955 0.000 1.150 51 P CA 2.149 65.032 63.100 -0.362 0.000 0.843 51 P CB 0.083 31.713 31.700 -0.116 0.000 0.787 52 R N -1.329 118.602 120.500 -0.949 0.000 2.241 52 R HA -0.046 4.291 4.340 -0.004 0.000 0.224 52 R C 1.062 176.798 176.300 -0.940 0.000 1.101 52 R CA 1.312 56.700 56.100 -1.186 0.000 0.995 52 R CB -1.185 28.613 30.300 -0.835 0.000 0.870 52 R HN 0.175 nan 8.270 nan 0.000 0.463 53 F N 0.827 120.561 119.950 -0.360 0.000 2.727 53 F HA 0.322 4.847 4.527 -0.004 0.000 0.302 53 F C 1.803 177.479 175.800 -0.208 0.000 1.097 53 F CA -0.783 57.084 58.000 -0.221 0.000 1.330 53 F CB -0.061 38.849 39.000 -0.150 0.000 1.084 53 F HN -0.141 nan 8.300 nan 0.000 0.578 54 I N 1.184 121.659 120.570 -0.157 0.000 2.118 54 I HA -0.256 3.911 4.170 -0.004 0.000 0.241 54 I C -0.339 175.758 176.117 -0.032 0.000 1.070 54 I CA 1.636 62.880 61.300 -0.093 0.000 1.327 54 I CB -1.692 36.247 38.000 -0.102 0.000 1.034 54 I HN 0.032 nan 8.210 nan 0.000 0.405 55 P HA -0.186 nan 4.420 nan 0.000 0.215 55 P C 1.864 179.175 177.300 0.018 0.000 1.157 55 P CA 1.403 64.516 63.100 0.022 0.000 0.868 55 P CB 0.023 31.755 31.700 0.053 0.000 0.788 56 I N -0.465 120.121 120.570 0.027 0.000 2.315 56 I HA -0.150 4.018 4.170 -0.004 0.000 0.248 56 I C 2.076 178.196 176.117 0.005 0.000 1.117 56 I CA 1.090 62.409 61.300 0.031 0.000 1.404 56 I CB -1.180 36.859 38.000 0.066 0.000 1.071 56 I HN -0.175 nan 8.210 nan 0.000 0.419 57 A N 0.224 123.045 122.820 0.001 0.000 1.883 57 A HA -0.275 4.042 4.320 -0.004 0.000 0.217 57 A C 2.463 180.033 177.584 -0.023 0.000 1.186 57 A CA 2.052 54.071 52.037 -0.031 0.000 0.624 57 A CB -0.716 18.262 19.000 -0.035 0.000 0.822 57 A HN 0.388 nan 8.150 nan 0.000 0.444 58 R N 0.256 120.748 120.500 -0.013 0.000 2.096 58 R HA -0.176 4.161 4.340 -0.004 0.000 0.240 58 R C 2.202 178.501 176.300 -0.002 0.000 1.139 58 R CA 2.357 58.452 56.100 -0.008 0.000 0.952 58 R CB -0.486 29.810 30.300 -0.005 0.000 0.854 58 R HN 0.594 nan 8.270 nan 0.000 0.436 59 K N -1.046 119.355 120.400 0.002 0.000 2.032 59 K HA -0.125 4.192 4.320 -0.004 0.000 0.209 59 K C 1.699 178.305 176.600 0.010 0.000 1.048 59 K CA 2.012 58.303 56.287 0.008 0.000 0.927 59 K CB -0.182 32.324 32.500 0.011 0.000 0.712 59 K HN 0.259 nan 8.250 nan 0.000 0.441 60 T N 1.847 116.401 114.554 -0.001 0.000 2.746 60 T HA -0.126 4.222 4.350 -0.004 0.000 0.267 60 T C 1.827 176.539 174.700 0.020 0.000 1.039 60 T CA 1.400 63.500 62.100 -0.001 0.000 1.142 60 T CB -0.141 68.683 68.868 -0.073 0.000 0.866 60 T HN 0.161 nan 8.240 nan 0.000 0.444 61 L N 0.567 121.792 121.223 0.004 0.000 2.093 61 L HA -0.040 4.297 4.340 -0.004 0.000 0.208 61 L C 2.727 179.612 176.870 0.025 0.000 1.085 61 L CA 1.229 56.079 54.840 0.017 0.000 0.755 61 L CB -0.439 41.622 42.059 0.004 0.000 0.904 61 L HN 0.190 nan 8.230 nan 0.000 0.435 62 K N 0.616 121.027 120.400 0.018 0.000 2.026 62 K HA -0.208 4.110 4.320 -0.004 0.000 0.208 62 K C 1.880 178.494 176.600 0.024 0.000 1.048 62 K CA 1.671 57.969 56.287 0.018 0.000 0.929 62 K CB -0.004 32.503 32.500 0.012 0.000 0.713 62 K HN 0.351 nan 8.250 nan 0.000 0.439 63 E N 0.271 120.489 120.200 0.031 0.000 2.268 63 E HA -0.210 4.137 4.350 -0.004 0.000 0.195 63 E C 1.730 178.355 176.600 0.042 0.000 0.995 63 E CA 1.124 57.545 56.400 0.035 0.000 0.836 63 E CB 0.056 29.780 29.700 0.040 0.000 0.763 63 E HN 0.564 nan 8.360 nan 0.000 0.491 64 Q N -0.263 119.572 119.800 0.058 0.000 2.360 64 Q HA 0.147 4.485 4.340 -0.004 0.000 0.202 64 Q C 0.909 176.930 176.000 0.034 0.000 0.915 64 Q CA 0.504 56.340 55.803 0.055 0.000 0.943 64 Q CB 0.509 29.313 28.738 0.110 0.000 1.064 64 Q HN 0.135 nan 8.270 nan 0.000 0.511 65 G N 1.336 110.153 108.800 0.028 0.000 2.160 65 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.244 65 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.244 65 G C 0.256 175.169 174.900 0.021 0.000 1.022 65 G CA 0.527 45.639 45.100 0.020 0.000 0.741 65 G HN 0.621 nan 8.290 nan 0.000 0.508 66 T N -2.463 112.107 114.554 0.026 0.000 3.630 66 T HA 0.617 4.964 4.350 -0.004 0.000 0.238 66 T C -1.049 173.664 174.700 0.022 0.000 1.195 66 T CA -0.507 61.608 62.100 0.025 0.000 1.433 66 T CB 1.919 70.806 68.868 0.031 0.000 0.940 66 T HN 0.091 nan 8.240 nan 0.000 0.641 67 P HA -0.088 nan 4.420 nan 0.000 0.230 67 P C 1.354 178.662 177.300 0.013 0.000 1.158 67 P CA 0.856 63.964 63.100 0.013 0.000 0.769 67 P CB 0.295 32.001 31.700 0.010 0.000 0.807 68 E N 0.482 120.693 120.200 0.018 0.000 2.427 68 E HA -0.043 4.304 4.350 -0.004 0.000 0.196 68 E C 0.811 177.429 176.600 0.030 0.000 1.028 68 E CA 0.019 56.432 56.400 0.023 0.000 0.864 68 E CB -0.759 28.956 29.700 0.024 0.000 0.813 68 E HN 0.313 nan 8.360 nan 0.000 0.514 69 I N 3.103 123.690 120.570 0.028 0.000 2.581 69 I HA 0.040 4.207 4.170 -0.004 0.000 0.285 69 I C 0.722 176.856 176.117 0.029 0.000 1.129 69 I CA -0.044 61.275 61.300 0.032 0.000 1.397 69 I CB 0.244 38.260 38.000 0.027 0.000 1.399 69 I HN -0.158 nan 8.210 nan 0.000 0.537 70 R N 6.181 126.711 120.500 0.049 0.000 2.577 70 R HA 0.608 4.945 4.340 -0.004 0.000 0.269 70 R C -0.573 175.761 176.300 0.056 0.000 1.084 70 R CA -0.428 55.701 56.100 0.049 0.000 1.163 70 R CB 0.848 31.214 30.300 0.109 0.000 1.100 70 R HN 0.516 nan 8.270 nan 0.000 0.547 71 I N 1.182 121.744 120.570 -0.012 0.000 2.411 71 I HA 0.252 4.420 4.170 -0.004 0.000 0.284 71 I C -0.973 175.077 176.117 -0.112 0.000 1.012 71 I CA -0.473 60.817 61.300 -0.017 0.000 1.119 71 I CB 1.051 39.016 38.000 -0.058 0.000 1.261 71 I HN 0.332 nan 8.210 nan 0.000 0.448 72 W N 4.807 126.035 121.300 -0.120 0.000 2.449 72 W HA 0.657 5.316 4.660 -0.002 0.000 0.331 72 W C 0.608 177.119 176.519 -0.013 0.000 1.119 72 W CA -0.273 57.057 57.345 -0.025 0.000 1.240 72 W CB 1.609 31.070 29.460 0.001 0.000 1.251 72 W HN 0.274 nan 8.180 nan 0.000 0.576 73 T N 0.690 115.330 114.554 0.143 0.000 2.804 73 T HA 0.699 5.047 4.350 -0.004 0.000 0.290 73 T C -0.754 173.971 174.700 0.042 0.000 1.099 73 T CA -0.672 61.351 62.100 -0.129 0.000 1.011 73 T CB 0.869 69.637 68.868 -0.167 0.000 1.291 73 T HN 0.335 nan 8.240 nan 0.000 0.523 74 S N 0.616 116.198 115.700 -0.198 0.000 2.566 74 S HA 0.865 5.333 4.470 -0.004 0.000 0.298 74 S C -0.551 174.066 174.600 0.027 0.000 1.083 74 S CA -0.648 57.492 58.200 -0.100 0.000 0.978 74 S CB 1.558 64.288 63.200 -0.783 0.000 1.073 74 S HN 1.091 nan 8.310 nan 0.000 0.491 75 T N -1.807 112.852 114.554 0.175 0.000 2.864 75 T HA 0.612 4.959 4.350 -0.004 0.000 0.299 75 T C -0.202 174.658 174.700 0.265 0.000 1.166 75 T CA -0.768 61.449 62.100 0.194 0.000 1.007 75 T CB 1.013 69.957 68.868 0.127 0.000 1.219 75 T HN 0.746 nan 8.240 nan 0.000 0.506 76 N N -0.555 118.273 118.700 0.214 0.000 2.721 76 N HA -0.178 4.559 4.740 -0.004 0.000 0.249 76 N C -1.021 174.643 175.510 0.256 0.000 1.072 76 N CA 0.691 53.857 53.050 0.193 0.000 0.710 76 N CB -1.479 37.094 38.487 0.144 0.000 0.993 76 N HN 0.691 nan 8.380 nan 0.000 0.547 77 F N 0.131 120.150 119.950 0.116 0.000 2.532 77 F HA 0.645 5.169 4.527 -0.005 0.000 0.321 77 F C -1.592 174.238 175.800 0.050 0.000 1.089 77 F CA -1.828 56.242 58.000 0.118 0.000 0.926 77 F CB 1.562 40.668 39.000 0.177 0.000 1.168 77 F HN -0.094 nan 8.300 nan 0.000 0.459 78 P HA 0.045 nan 4.420 nan 0.000 0.255 78 P C 0.838 177.897 177.300 -0.401 0.000 1.248 78 P CA 0.744 63.233 63.100 -1.018 0.000 0.807 78 P CB 0.040 31.050 31.700 -1.149 0.000 1.150 79 H N 0.785 119.828 119.070 -0.045 0.000 2.457 79 H HA 0.076 4.629 4.556 -0.005 0.000 0.294 79 H C 1.465 176.780 175.328 -0.022 0.000 1.064 79 H CA 1.291 57.337 56.048 -0.003 0.000 1.330 79 H CB -0.674 29.078 29.762 -0.017 0.000 1.395 79 H HN 0.228 nan 8.280 nan 0.000 0.541 80 G N 2.101 110.972 108.800 0.118 0.000 2.314 80 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.292 80 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.292 80 G C -0.095 174.755 174.900 -0.084 0.000 1.059 80 G CA 0.225 45.351 45.100 0.043 0.000 0.982 80 G HN 0.310 nan 8.290 nan 0.000 0.505 81 N N 0.487 119.176 118.700 -0.019 0.000 2.297 81 N HA 0.285 5.022 4.740 -0.004 0.000 0.232 81 N C 1.025 176.495 175.510 -0.066 0.000 1.311 81 N CA 0.364 53.385 53.050 -0.049 0.000 0.897 81 N CB 0.446 38.929 38.487 -0.008 0.000 1.137 81 N HN 0.517 nan 8.380 nan 0.000 0.449 82 D N -1.778 118.580 120.400 -0.071 0.000 2.427 82 D HA -0.015 4.623 4.640 -0.004 0.000 0.224 82 D C -0.509 175.761 176.300 -0.050 0.000 1.157 82 D CA -0.213 53.740 54.000 -0.077 0.000 0.828 82 D CB -0.338 40.413 40.800 -0.081 0.000 0.974 82 D HN 0.224 nan 8.370 nan 0.000 0.498 83 D N 1.082 121.463 120.400 -0.032 0.000 2.393 83 D HA 0.122 4.760 4.640 -0.004 0.000 0.232 83 D C 1.320 177.612 176.300 -0.015 0.000 1.192 83 D CA -0.333 53.656 54.000 -0.019 0.000 0.882 83 D CB 0.656 41.450 40.800 -0.009 0.000 1.038 83 D HN 0.105 nan 8.370 nan 0.000 0.499 84 I N 2.463 123.022 120.570 -0.018 0.000 2.315 84 I HA -0.224 3.943 4.170 -0.004 0.000 0.248 84 I C 1.660 177.774 176.117 -0.005 0.000 1.117 84 I CA 0.596 61.887 61.300 -0.015 0.000 1.404 84 I CB 0.091 38.082 38.000 -0.015 0.000 1.071 84 I HN 0.283 nan 8.210 nan 0.000 0.419 85 D N 1.094 121.491 120.400 -0.004 0.000 2.117 85 D HA -0.143 4.494 4.640 -0.004 0.000 0.197 85 D C 2.272 178.574 176.300 0.003 0.000 0.987 85 D CA 1.417 55.416 54.000 -0.002 0.000 0.829 85 D CB -0.132 40.666 40.800 -0.003 0.000 0.961 85 D HN 0.347 nan 8.370 nan 0.000 0.460 86 I N 1.090 121.664 120.570 0.006 0.000 2.202 86 I HA -0.221 3.947 4.170 -0.004 0.000 0.242 86 I C 2.531 178.664 176.117 0.026 0.000 1.091 86 I CA 0.899 62.208 61.300 0.016 0.000 1.368 86 I CB -0.254 37.758 38.000 0.020 0.000 1.058 86 I HN -0.086 nan 8.210 nan 0.000 0.410 87 A N 0.825 123.660 122.820 0.026 0.000 1.892 87 A HA -0.256 4.061 4.320 -0.004 0.000 0.218 87 A C 2.263 179.866 177.584 0.031 0.000 1.188 87 A CA 1.807 53.866 52.037 0.038 0.000 0.631 87 A CB -0.907 18.109 19.000 0.027 0.000 0.822 87 A HN 0.389 nan 8.150 nan 0.000 0.447 88 L N -0.393 120.839 121.223 0.015 0.000 2.046 88 L HA -0.040 4.298 4.340 -0.004 0.000 0.208 88 L C 2.712 179.585 176.870 0.005 0.000 1.077 88 L CA 2.202 57.047 54.840 0.007 0.000 0.747 88 L CB -0.852 41.206 42.059 -0.001 0.000 0.896 88 L HN 0.354 nan 8.230 nan 0.000 0.432 89 A N -0.824 121.999 122.820 0.005 0.000 1.902 89 A HA -0.232 4.085 4.320 -0.004 0.000 0.217 89 A C 2.163 179.749 177.584 0.005 0.000 1.181 89 A CA 1.833 53.869 52.037 -0.002 0.000 0.623 89 A CB -0.650 18.348 19.000 -0.003 0.000 0.818 89 A HN 0.605 nan 8.150 nan 0.000 0.443 90 E N -0.922 119.293 120.200 0.025 0.000 2.077 90 E HA -0.136 4.211 4.350 -0.004 0.000 0.193 90 E C 2.050 178.677 176.600 0.044 0.000 0.989 90 E CA 1.608 58.036 56.400 0.045 0.000 0.800 90 E CB -0.299 29.443 29.700 0.070 0.000 0.746 90 E HN 0.603 nan 8.360 nan 0.000 0.452 91 T N 0.687 115.261 114.554 0.034 0.000 2.777 91 T HA -0.093 4.254 4.350 -0.004 0.000 0.266 91 T C 1.789 176.492 174.700 0.004 0.000 1.040 91 T CA 0.880 62.995 62.100 0.026 0.000 1.141 91 T CB -0.081 68.802 68.868 0.023 0.000 0.868 91 T HN 0.113 nan 8.240 nan 0.000 0.444 92 R N 0.948 121.443 120.500 -0.009 0.000 2.092 92 R HA 0.064 4.401 4.340 -0.004 0.000 0.231 92 R C 2.806 179.076 176.300 -0.050 0.000 1.119 92 R CA 1.198 57.280 56.100 -0.030 0.000 0.970 92 R CB -0.427 29.852 30.300 -0.034 0.000 0.864 92 R HN 0.345 nan 8.270 nan 0.000 0.440 93 A N 1.410 124.202 122.820 -0.047 0.000 1.902 93 A HA -0.105 4.212 4.320 -0.004 0.000 0.217 93 A C 2.398 179.974 177.584 -0.013 0.000 1.181 93 A CA 1.643 53.619 52.037 -0.102 0.000 0.623 93 A CB -0.628 18.332 19.000 -0.068 0.000 0.818 93 A HN 0.382 nan 8.150 nan 0.000 0.443 94 A N -0.021 122.854 122.820 0.092 0.000 1.908 94 A HA -0.118 4.200 4.320 -0.004 0.000 0.218 94 A C 2.120 179.747 177.584 0.070 0.000 1.181 94 A CA 1.592 53.716 52.037 0.145 0.000 0.627 94 A CB -0.657 18.381 19.000 0.064 0.000 0.818 94 A HN 0.502 nan 8.150 nan 0.000 0.445 95 I N -0.180 120.391 120.570 0.001 0.000 2.127 95 I HA -0.333 3.834 4.170 -0.004 0.000 0.241 95 I C 2.997 179.095 176.117 -0.031 0.000 1.075 95 I CA 1.302 62.583 61.300 -0.031 0.000 1.334 95 I CB -0.378 37.595 38.000 -0.044 0.000 1.040 95 I HN 0.357 nan 8.210 nan 0.000 0.405 96 A N -0.130 122.650 122.820 -0.067 0.000 1.940 96 A HA -0.256 4.061 4.320 -0.004 0.000 0.219 96 A C 2.151 179.680 177.584 -0.092 0.000 1.176 96 A CA 1.627 53.597 52.037 -0.113 0.000 0.631 96 A CB -1.049 17.836 19.000 -0.192 0.000 0.814 96 A HN 0.447 nan 8.150 nan 0.000 0.446 97 Y N -0.907 119.357 120.300 -0.060 0.000 2.333 97 Y HA 0.153 4.700 4.550 -0.004 0.000 0.290 97 Y C 2.032 177.895 175.900 -0.063 0.000 1.144 97 Y CA 0.899 58.961 58.100 -0.063 0.000 1.228 97 Y CB -0.215 38.202 38.460 -0.073 0.000 0.985 97 Y HN 0.514 nan 8.280 nan 0.000 0.542 98 G N -1.228 107.619 108.800 0.078 0.000 2.145 98 G HA2 -0.040 3.917 3.960 -0.004 0.000 0.145 98 G HA3 -0.040 3.917 3.960 -0.004 0.000 0.145 98 G C 0.187 175.064 174.900 -0.038 0.000 1.017 98 G CA -0.372 44.732 45.100 0.007 0.000 0.682 98 G HN 0.548 nan 8.290 nan 0.000 0.504 99 A N 0.132 122.922 122.820 -0.050 0.000 2.561 99 A HA 0.451 4.768 4.320 -0.004 0.000 0.234 99 A C 1.248 178.704 177.584 -0.214 0.000 1.055 99 A CA 1.128 53.082 52.037 -0.138 0.000 0.756 99 A CB 0.305 19.221 19.000 -0.139 0.000 0.986 99 A HN 0.242 nan 8.150 nan 0.000 0.505 100 D N 1.114 121.319 120.400 -0.324 0.000 2.271 100 D HA 0.171 4.808 4.640 -0.004 0.000 0.206 100 D C 0.874 176.741 176.300 -0.722 0.000 0.967 100 D CA 1.633 55.391 54.000 -0.403 0.000 0.867 100 D CB 0.320 40.928 40.800 -0.321 0.000 0.960 100 D HN 0.709 nan 8.370 nan 0.000 0.509 101 G N -0.190 107.947 108.800 -1.105 0.000 2.706 101 G HA2 0.495 4.452 3.960 -0.004 0.000 0.297 101 G HA3 0.495 4.452 3.960 -0.004 0.000 0.297 101 G C -1.468 173.024 174.900 -0.680 0.000 1.403 101 G CA -0.374 43.810 45.100 -1.527 0.000 0.954 101 G HN -0.076 nan 8.290 nan 0.000 0.500 102 V N 0.701 120.441 119.914 -0.290 0.000 2.487 102 V HA 0.705 4.823 4.120 -0.004 0.000 0.298 102 V C 0.313 176.533 176.094 0.209 0.000 1.028 102 V CA -0.766 61.542 62.300 0.013 0.000 0.860 102 V CB 1.542 33.367 31.823 0.003 0.000 0.991 102 V HN 1.188 nan 8.190 nan 0.000 0.427 103 A N 4.723 127.729 122.820 0.310 0.000 2.294 103 A HA 0.681 4.998 4.320 -0.004 0.000 0.316 103 A C -0.399 177.343 177.584 0.262 0.000 1.359 103 A CA -0.341 51.874 52.037 0.297 0.000 0.956 103 A CB 0.954 20.116 19.000 0.270 0.000 1.155 103 A HN 0.804 nan 8.150 nan 0.000 0.544 104 V N 4.417 124.469 119.914 0.230 0.000 2.567 104 V HA 0.405 4.523 4.120 -0.004 0.000 0.289 104 V C -0.014 176.241 176.094 0.268 0.000 1.049 104 V CA -0.299 62.137 62.300 0.226 0.000 0.969 104 V CB 1.661 33.581 31.823 0.161 0.000 0.995 104 V HN 0.607 nan 8.190 nan 0.000 0.471 105 V N 7.725 127.815 119.914 0.293 0.000 2.432 105 V HA 0.223 4.340 4.120 -0.004 0.000 0.271 105 V C 0.170 176.440 176.094 0.293 0.000 1.046 105 V CA -0.375 62.113 62.300 0.314 0.000 0.945 105 V CB 0.710 32.714 31.823 0.301 0.000 0.992 105 V HN 0.765 nan 8.190 nan 0.000 0.471 106 F N 8.761 128.827 119.950 0.193 0.000 2.602 106 F HA 0.197 4.722 4.527 -0.003 0.000 0.367 106 F C -1.450 174.454 175.800 0.172 0.000 1.126 106 F CA -1.556 56.547 58.000 0.172 0.000 1.321 106 F CB 0.721 39.828 39.000 0.179 0.000 1.094 106 F HN 0.371 nan 8.300 nan 0.000 0.594 107 P HA -0.022 nan 4.420 nan 0.000 0.249 107 P C -0.402 176.911 177.300 0.021 0.000 1.737 107 P CA 0.252 63.218 63.100 -0.223 0.000 1.128 107 P CB -0.873 30.637 31.700 -0.316 0.000 1.942 108 Y N 1.894 122.374 120.300 0.299 0.000 2.314 108 Y HA 0.011 4.559 4.550 -0.002 0.000 0.293 108 Y C 2.185 178.202 175.900 0.194 0.000 1.129 108 Y CA 0.513 58.827 58.100 0.356 0.000 1.201 108 Y CB -1.010 37.610 38.460 0.266 0.000 0.999 108 Y HN -0.050 nan 8.280 nan 0.000 0.541 109 R N 0.883 121.232 120.500 -0.252 0.000 2.092 109 R HA -0.047 4.291 4.340 -0.004 0.000 0.231 109 R C 2.623 178.917 176.300 -0.010 0.000 1.119 109 R CA 1.109 57.148 56.100 -0.102 0.000 0.970 109 R CB -0.540 29.623 30.300 -0.228 0.000 0.864 109 R HN 0.523 nan 8.270 nan 0.000 0.440 110 A N 1.224 124.022 122.820 -0.036 0.000 1.933 110 A HA -0.173 4.144 4.320 -0.004 0.000 0.218 110 A C 2.064 179.688 177.584 0.067 0.000 1.175 110 A CA 1.136 53.171 52.037 -0.003 0.000 0.628 110 A CB -0.445 18.528 19.000 -0.045 0.000 0.814 110 A HN 0.256 nan 8.150 nan 0.000 0.444 111 L N -0.512 120.800 121.223 0.150 0.000 2.046 111 L HA -0.107 4.230 4.340 -0.004 0.000 0.208 111 L C 2.418 179.381 176.870 0.155 0.000 1.077 111 L CA 2.221 57.191 54.840 0.216 0.000 0.747 111 L CB -0.501 41.802 42.059 0.407 0.000 0.896 111 L HN 0.443 nan 8.230 nan 0.000 0.432 112 M N -0.747 118.946 119.600 0.154 0.000 2.358 112 M HA -0.103 4.374 4.480 -0.004 0.000 0.264 112 M C 1.918 178.265 176.300 0.078 0.000 1.064 112 M CA 1.476 56.846 55.300 0.116 0.000 1.093 112 M CB -0.519 32.161 32.600 0.133 0.000 1.401 112 M HN 0.417 nan 8.290 nan 0.000 0.440 113 A N -0.214 122.645 122.820 0.065 0.000 2.251 113 A HA 0.447 4.764 4.320 -0.004 0.000 0.209 113 A C 1.667 179.277 177.584 0.043 0.000 1.187 113 A CA 0.666 52.729 52.037 0.043 0.000 0.823 113 A CB -0.601 18.415 19.000 0.026 0.000 0.846 113 A HN 0.634 nan 8.150 nan 0.000 0.486 114 G N -0.568 108.267 108.800 0.058 0.000 2.157 114 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.239 114 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.239 114 G C -0.020 174.913 174.900 0.055 0.000 0.982 114 G CA 0.123 45.255 45.100 0.055 0.000 0.650 114 G HN 0.547 nan 8.290 nan 0.000 0.527 115 N N 0.987 119.723 118.700 0.059 0.000 2.500 115 N HA 0.383 5.120 4.740 -0.004 0.000 0.236 115 N C 1.143 176.707 175.510 0.090 0.000 1.022 115 N CA -0.114 52.969 53.050 0.055 0.000 0.935 115 N CB 0.666 39.171 38.487 0.030 0.000 1.147 115 N HN 0.525 nan 8.380 nan 0.000 0.512 116 E N 0.746 121.007 120.200 0.101 0.000 2.299 116 E HA -0.132 4.216 4.350 -0.004 0.000 0.193 116 E C 1.183 177.874 176.600 0.152 0.000 0.998 116 E CA 0.305 56.799 56.400 0.156 0.000 0.851 116 E CB 0.320 30.097 29.700 0.128 0.000 0.795 116 E HN 0.514 nan 8.360 nan 0.000 0.492 117 Q N 0.496 120.350 119.800 0.089 0.000 2.046 117 Q HA -0.103 4.235 4.340 -0.004 0.000 0.200 117 Q C 2.328 178.393 176.000 0.107 0.000 0.975 117 Q CA 1.240 57.094 55.803 0.085 0.000 0.836 117 Q CB -0.536 28.223 28.738 0.036 0.000 0.896 117 Q HN 0.376 nan 8.270 nan 0.000 0.428 118 V N 0.493 120.431 119.914 0.040 0.000 2.392 118 V HA -0.120 3.997 4.120 -0.004 0.000 0.249 118 V C 2.302 178.342 176.094 -0.091 0.000 1.059 118 V CA 2.468 64.759 62.300 -0.016 0.000 1.051 118 V CB -1.061 30.732 31.823 -0.051 0.000 0.658 118 V HN 0.693 nan 8.190 nan 0.000 0.455 119 G N -1.340 107.358 108.800 -0.171 0.000 2.421 119 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.216 119 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.216 119 G C 1.551 176.404 174.900 -0.078 0.000 1.171 119 G CA 1.049 45.835 45.100 -0.522 0.000 0.775 119 G HN 0.555 nan 8.290 nan 0.000 0.543 120 F N 1.935 121.900 119.950 0.025 0.000 2.075 120 F HA -0.093 4.431 4.527 -0.005 0.000 0.297 120 F C 2.348 178.164 175.800 0.027 0.000 1.113 120 F CA 2.063 60.108 58.000 0.076 0.000 1.218 120 F CB -0.006 39.042 39.000 0.080 0.000 0.984 120 F HN 0.079 nan 8.300 nan 0.000 0.472 121 D N 0.559 121.092 120.400 0.222 0.000 2.117 121 D HA -0.199 4.439 4.640 -0.004 0.000 0.197 121 D C 2.362 178.644 176.300 -0.029 0.000 0.987 121 D CA 1.407 55.474 54.000 0.112 0.000 0.829 121 D CB -0.729 40.144 40.800 0.122 0.000 0.961 121 D HN 0.388 nan 8.370 nan 0.000 0.460 122 L N 0.618 121.805 121.223 -0.059 0.000 1.994 122 L HA -0.191 4.146 4.340 -0.004 0.000 0.208 122 L C 2.363 179.189 176.870 -0.073 0.000 1.071 122 L CA 1.101 55.896 54.840 -0.076 0.000 0.745 122 L CB -0.159 41.827 42.059 -0.121 0.000 0.892 122 L HN -0.123 nan 8.230 nan 0.000 0.431 123 V N 0.063 119.923 119.914 -0.090 0.000 2.287 123 V HA -0.353 3.764 4.120 -0.004 0.000 0.248 123 V C 2.556 178.582 176.094 -0.113 0.000 1.053 123 V CA 2.301 64.569 62.300 -0.054 0.000 1.027 123 V CB -0.677 31.152 31.823 0.009 0.000 0.646 123 V HN 0.486 nan 8.190 nan 0.000 0.447 124 K N 0.219 120.477 120.400 -0.237 0.000 2.032 124 K HA -0.193 4.124 4.320 -0.004 0.000 0.209 124 K C 2.215 178.752 176.600 -0.105 0.000 1.048 124 K CA 1.623 57.768 56.287 -0.236 0.000 0.927 124 K CB -0.426 31.851 32.500 -0.371 0.000 0.712 124 K HN 0.418 nan 8.250 nan 0.000 0.441 125 A N 0.679 123.456 122.820 -0.070 0.000 1.883 125 A HA -0.214 4.104 4.320 -0.004 0.000 0.217 125 A C 2.454 180.023 177.584 -0.026 0.000 1.186 125 A CA 1.867 53.884 52.037 -0.033 0.000 0.624 125 A CB -1.131 17.858 19.000 -0.020 0.000 0.822 125 A HN 0.591 nan 8.150 nan 0.000 0.444 126 C N -0.900 118.387 119.300 -0.022 0.000 2.446 126 C HA -0.029 4.428 4.460 -0.004 0.000 0.277 126 C C 2.703 177.688 174.990 -0.008 0.000 1.275 126 C CA 1.429 60.445 59.018 -0.004 0.000 1.727 126 C CB -0.852 26.899 27.740 0.018 0.000 2.010 126 C HN 0.727 nan 8.230 nan 0.000 0.486 127 K N 1.985 122.375 120.400 -0.017 0.000 2.063 127 K HA -0.115 4.203 4.320 -0.004 0.000 0.208 127 K C 2.108 178.695 176.600 -0.021 0.000 1.048 127 K CA 2.562 58.839 56.287 -0.017 0.000 0.928 127 K CB -0.559 31.923 32.500 -0.029 0.000 0.713 127 K HN 0.528 nan 8.250 nan 0.000 0.442 128 E N 0.347 120.532 120.200 -0.026 0.000 2.058 128 E HA -0.124 4.223 4.350 -0.004 0.000 0.194 128 E C 2.113 178.702 176.600 -0.018 0.000 0.997 128 E CA 1.817 58.206 56.400 -0.020 0.000 0.801 128 E CB -1.238 28.451 29.700 -0.017 0.000 0.746 128 E HN 0.544 nan 8.360 nan 0.000 0.450 129 A N 0.034 122.843 122.820 -0.018 0.000 1.908 129 A HA -0.143 4.174 4.320 -0.004 0.000 0.218 129 A C 2.677 180.245 177.584 -0.026 0.000 1.181 129 A CA 1.790 53.815 52.037 -0.021 0.000 0.627 129 A CB -1.073 17.916 19.000 -0.019 0.000 0.818 129 A HN 0.649 nan 8.150 nan 0.000 0.445 130 C N -1.289 117.995 119.300 -0.026 0.000 2.453 130 C HA 0.116 4.573 4.460 -0.004 0.000 0.277 130 C C 3.354 178.321 174.990 -0.038 0.000 1.262 130 C CA 0.689 59.685 59.018 -0.037 0.000 1.718 130 C CB -1.324 26.396 27.740 -0.034 0.000 2.031 130 C HN 0.713 nan 8.230 nan 0.000 0.480 131 A N 0.667 123.470 122.820 -0.028 0.000 1.908 131 A HA -0.020 4.297 4.320 -0.004 0.000 0.218 131 A C 2.350 179.919 177.584 -0.024 0.000 1.181 131 A CA 2.176 54.198 52.037 -0.024 0.000 0.627 131 A CB -0.939 18.051 19.000 -0.017 0.000 0.818 131 A HN 0.608 nan 8.150 nan 0.000 0.445 132 A N -0.715 122.091 122.820 -0.023 0.000 2.024 132 A HA 0.204 4.521 4.320 -0.004 0.000 0.220 132 A C 2.077 179.645 177.584 -0.027 0.000 1.164 132 A CA 1.906 53.930 52.037 -0.022 0.000 0.643 132 A CB -0.567 18.421 19.000 -0.020 0.000 0.806 132 A HN 1.199 nan 8.150 nan 0.000 0.451 133 A N -1.241 121.558 122.820 -0.034 0.000 2.465 133 A HA 0.332 4.649 4.320 -0.004 0.000 0.255 133 A C 0.518 178.073 177.584 -0.048 0.000 1.274 133 A CA 0.127 52.140 52.037 -0.041 0.000 0.920 133 A CB -0.246 18.726 19.000 -0.046 0.000 1.033 133 A HN 0.433 nan 8.150 nan 0.000 0.516 134 N N -0.429 118.245 118.700 -0.044 0.000 2.727 134 N HA -0.130 4.607 4.740 -0.004 0.000 0.249 134 N C -0.562 174.904 175.510 -0.074 0.000 1.048 134 N CA 1.088 54.109 53.050 -0.048 0.000 0.714 134 N CB -1.378 37.086 38.487 -0.039 0.000 0.959 134 N HN 0.271 nan 8.380 nan 0.000 0.544 135 V N 1.062 120.924 119.914 -0.088 0.000 2.459 135 V HA 0.414 4.532 4.120 -0.004 0.000 0.295 135 V C 0.905 176.919 176.094 -0.132 0.000 1.029 135 V CA -0.784 61.429 62.300 -0.146 0.000 0.874 135 V CB 2.141 33.877 31.823 -0.145 0.000 0.985 135 V HN 0.123 nan 8.190 nan 0.000 0.438 136 L N 4.588 125.694 121.223 -0.194 0.000 2.397 136 L HA 0.382 4.720 4.340 -0.004 0.000 0.271 136 L C -0.331 176.517 176.870 -0.037 0.000 1.148 136 L CA -0.153 54.652 54.840 -0.059 0.000 0.825 136 L CB 0.877 43.020 42.059 0.139 0.000 1.117 136 L HN 0.483 nan 8.230 nan 0.000 0.456 137 L N 2.690 123.975 121.223 0.103 0.000 2.294 137 L HA 0.411 4.749 4.340 -0.004 0.000 0.283 137 L C -0.308 176.741 176.870 0.299 0.000 1.015 137 L CA 0.343 55.275 54.840 0.152 0.000 0.831 137 L CB 1.320 43.429 42.059 0.083 0.000 1.217 137 L HN 0.526 nan 8.230 nan 0.000 0.420 138 S N 3.398 119.334 115.700 0.394 0.000 2.565 138 S HA 0.716 5.183 4.470 -0.004 0.000 0.290 138 S C -0.649 174.088 174.600 0.228 0.000 1.150 138 S CA -0.647 57.766 58.200 0.355 0.000 1.058 138 S CB 1.882 65.260 63.200 0.297 0.000 1.032 138 S HN 0.382 nan 8.310 nan 0.000 0.510 139 V N 3.415 123.439 119.914 0.183 0.000 2.378 139 V HA 0.384 4.501 4.120 -0.004 0.000 0.288 139 V C -0.409 175.775 176.094 0.151 0.000 1.016 139 V CA -0.561 61.853 62.300 0.190 0.000 0.840 139 V CB 1.093 33.045 31.823 0.216 0.000 0.994 139 V HN 0.772 nan 8.190 nan 0.000 0.431 140 I N 6.104 126.781 120.570 0.179 0.000 2.379 140 I HA 0.234 4.401 4.170 -0.004 0.000 0.290 140 I C 1.322 177.545 176.117 0.177 0.000 1.063 140 I CA 0.026 61.408 61.300 0.136 0.000 1.351 140 I CB 1.069 39.171 38.000 0.170 0.000 1.410 140 I HN 0.737 nan 8.210 nan 0.000 0.505 141 I N 1.814 122.427 120.570 0.072 0.000 3.603 141 I HA 0.238 4.406 4.170 -0.004 0.000 0.297 141 I C 0.551 176.638 176.117 -0.050 0.000 1.269 141 I CA 0.053 61.367 61.300 0.024 0.000 1.361 141 I CB -0.054 37.859 38.000 -0.145 0.000 1.063 141 I HN 0.614 nan 8.210 nan 0.000 0.448 142 E N 2.299 122.428 120.200 -0.119 0.000 2.260 142 E HA -0.202 4.145 4.350 -0.004 0.000 0.204 142 E C 1.086 177.515 176.600 -0.286 0.000 1.319 142 E CA 0.768 56.981 56.400 -0.311 0.000 0.679 142 E CB -1.457 27.773 29.700 -0.783 0.000 1.158 142 E HN 0.785 nan 8.360 nan 0.000 0.376 143 T N -2.796 111.678 114.554 -0.133 0.000 2.778 143 T HA -0.201 4.146 4.350 -0.004 0.000 0.269 143 T C 1.939 176.590 174.700 -0.081 0.000 1.050 143 T CA 1.390 63.442 62.100 -0.079 0.000 1.137 143 T CB -0.408 68.452 68.868 -0.012 0.000 0.860 143 T HN 0.455 nan 8.240 nan 0.000 0.468 144 G N 1.147 109.891 108.800 -0.094 0.000 2.450 144 G HA2 -0.153 3.804 3.960 -0.004 0.000 0.220 144 G HA3 -0.153 3.804 3.960 -0.004 0.000 0.220 144 G C 1.694 176.545 174.900 -0.082 0.000 1.130 144 G CA 0.631 45.690 45.100 -0.069 0.000 0.760 144 G HN 0.493 nan 8.290 nan 0.000 0.557 145 E N -0.007 120.092 120.200 -0.169 0.000 2.166 145 E HA 0.151 4.498 4.350 -0.004 0.000 0.192 145 E C 2.711 179.284 176.600 -0.046 0.000 0.967 145 E CA -0.067 56.261 56.400 -0.121 0.000 0.840 145 E CB -0.190 29.372 29.700 -0.230 0.000 0.795 145 E HN 0.398 nan 8.360 nan 0.000 0.470 146 L N 0.720 121.890 121.223 -0.088 0.000 2.046 146 L HA -0.197 4.140 4.340 -0.004 0.000 0.208 146 L C 1.521 178.397 176.870 0.009 0.000 1.077 146 L CA 1.310 56.150 54.840 0.001 0.000 0.747 146 L CB -0.297 41.750 42.059 -0.019 0.000 0.896 146 L HN 0.120 nan 8.230 nan 0.000 0.432 147 K N -1.321 119.072 120.400 -0.011 0.000 7.952 147 K HA -0.322 3.995 4.320 -0.004 0.000 0.482 147 K C 0.681 177.282 176.600 0.001 0.000 0.374 147 K CA 2.084 58.371 56.287 -0.001 0.000 1.938 147 K CB -1.432 31.074 32.500 0.009 0.000 0.742 147 K HN 0.450 nan 8.250 nan 0.000 0.896 148 D N 0.422 120.827 120.400 0.008 0.000 2.350 148 D HA 0.079 4.716 4.640 -0.004 0.000 0.249 148 D C 1.055 177.354 176.300 -0.001 0.000 1.119 148 D CA 0.590 54.594 54.000 0.006 0.000 0.886 148 D CB 1.662 42.470 40.800 0.014 0.000 1.195 148 D HN 0.359 nan 8.370 nan 0.000 0.437 149 E N 2.262 122.458 120.200 -0.007 0.000 2.077 149 E HA -0.210 4.137 4.350 -0.004 0.000 0.193 149 E C 2.195 178.787 176.600 -0.013 0.000 0.989 149 E CA 1.367 57.758 56.400 -0.015 0.000 0.800 149 E CB -0.296 29.392 29.700 -0.019 0.000 0.746 149 E HN 0.627 nan 8.360 nan 0.000 0.452 150 A N 1.030 123.847 122.820 -0.006 0.000 1.902 150 A HA -0.163 4.155 4.320 -0.004 0.000 0.217 150 A C 2.218 179.804 177.584 0.002 0.000 1.181 150 A CA 1.324 53.361 52.037 -0.001 0.000 0.623 150 A CB -0.701 18.302 19.000 0.005 0.000 0.818 150 A HN 0.337 nan 8.150 nan 0.000 0.443 151 L N -0.642 120.586 121.223 0.008 0.000 2.056 151 L HA -0.169 4.168 4.340 -0.004 0.000 0.207 151 L C 2.491 179.351 176.870 -0.017 0.000 1.078 151 L CA 1.197 56.045 54.840 0.014 0.000 0.749 151 L CB -0.476 41.604 42.059 0.035 0.000 0.901 151 L HN 0.388 nan 8.230 nan 0.000 0.433 152 I N -0.532 120.024 120.570 -0.023 0.000 2.163 152 I HA -0.327 3.840 4.170 -0.004 0.000 0.243 152 I C 2.765 178.852 176.117 -0.050 0.000 1.085 152 I CA 1.403 62.678 61.300 -0.042 0.000 1.347 152 I CB -0.365 37.617 38.000 -0.029 0.000 1.044 152 I HN 0.210 nan 8.210 nan 0.000 0.408 153 R N 0.523 121.003 120.500 -0.034 0.000 2.081 153 R HA -0.209 4.129 4.340 -0.004 0.000 0.235 153 R C 2.321 178.605 176.300 -0.028 0.000 1.131 153 R CA 1.311 57.393 56.100 -0.029 0.000 0.960 153 R CB -0.385 29.902 30.300 -0.020 0.000 0.856 153 R HN 0.153 nan 8.270 nan 0.000 0.436 154 K N 1.205 121.591 120.400 -0.022 0.000 2.025 154 K HA -0.049 4.268 4.320 -0.004 0.000 0.207 154 K C 1.946 178.512 176.600 -0.057 0.000 1.049 154 K CA 1.682 57.965 56.287 -0.007 0.000 0.933 154 K CB -0.465 32.050 32.500 0.025 0.000 0.714 154 K HN 0.130 nan 8.250 nan 0.000 0.438 155 A N 0.050 122.773 122.820 -0.161 0.000 1.908 155 A HA -0.178 4.140 4.320 -0.004 0.000 0.218 155 A C 2.285 179.627 177.584 -0.403 0.000 1.181 155 A CA 2.351 54.088 52.037 -0.500 0.000 0.627 155 A CB -0.940 17.706 19.000 -0.590 0.000 0.818 155 A HN 0.387 nan 8.150 nan 0.000 0.445 156 S N -0.790 114.799 115.700 -0.185 0.000 2.356 156 S HA -0.186 4.281 4.470 -0.004 0.000 0.223 156 S C 2.001 176.591 174.600 -0.016 0.000 1.032 156 S CA 1.372 59.526 58.200 -0.077 0.000 1.005 156 S CB -0.329 62.856 63.200 -0.024 0.000 0.867 156 S HN 0.759 nan 8.310 nan 0.000 0.449 157 E N 0.988 121.188 120.200 0.001 0.000 2.031 157 E HA -0.172 4.176 4.350 -0.004 0.000 0.193 157 E C 2.028 178.692 176.600 0.106 0.000 0.994 157 E CA 1.234 57.664 56.400 0.051 0.000 0.800 157 E CB -0.260 29.468 29.700 0.046 0.000 0.752 157 E HN 0.471 nan 8.360 nan 0.000 0.447 158 I N 0.965 121.613 120.570 0.130 0.000 2.118 158 I HA -0.312 3.856 4.170 -0.004 0.000 0.241 158 I C 2.675 178.956 176.117 0.274 0.000 1.070 158 I CA 1.339 62.804 61.300 0.275 0.000 1.327 158 I CB -0.302 37.929 38.000 0.384 0.000 1.034 158 I HN 0.082 nan 8.210 nan 0.000 0.405 159 S N 0.669 116.478 115.700 0.181 0.000 2.365 159 S HA -0.175 4.292 4.470 -0.004 0.000 0.225 159 S C 2.009 176.675 174.600 0.110 0.000 1.039 159 S CA 1.505 59.808 58.200 0.172 0.000 1.033 159 S CB -0.403 62.855 63.200 0.097 0.000 0.887 159 S HN 0.333 nan 8.310 nan 0.000 0.447 160 I N 1.187 121.816 120.570 0.098 0.000 2.202 160 I HA -0.192 3.975 4.170 -0.004 0.000 0.242 160 I C 2.394 178.572 176.117 0.100 0.000 1.091 160 I CA 1.165 62.517 61.300 0.087 0.000 1.368 160 I CB -0.264 37.785 38.000 0.083 0.000 1.058 160 I HN 0.209 nan 8.210 nan 0.000 0.410 161 K N 0.833 121.326 120.400 0.155 0.000 2.103 161 K HA -0.155 4.162 4.320 -0.004 0.000 0.207 161 K C 1.940 178.657 176.600 0.196 0.000 1.048 161 K CA 1.593 58.020 56.287 0.234 0.000 0.930 161 K CB -0.235 32.475 32.500 0.350 0.000 0.716 161 K HN 0.320 nan 8.250 nan 0.000 0.444 162 A N 0.072 122.882 122.820 -0.018 0.000 2.238 162 A HA 0.189 4.506 4.320 -0.004 0.000 0.208 162 A C 1.220 178.680 177.584 -0.206 0.000 1.177 162 A CA 0.863 52.619 52.037 -0.468 0.000 0.804 162 A CB -0.063 18.472 19.000 -0.775 0.000 0.823 162 A HN 0.430 nan 8.150 nan 0.000 0.482 163 G N -2.033 106.735 108.800 -0.053 0.000 2.143 163 G HA2 0.186 4.143 3.960 -0.004 0.000 0.175 163 G HA3 0.186 4.143 3.960 -0.004 0.000 0.175 163 G C 0.333 175.237 174.900 0.006 0.000 1.004 163 G CA 0.000 45.090 45.100 -0.018 0.000 0.671 163 G HN 1.517 nan 8.290 nan 0.000 0.512 164 A N 0.303 123.142 122.820 0.031 0.000 2.567 164 A HA 0.451 4.768 4.320 -0.004 0.000 0.240 164 A C 1.299 178.901 177.584 0.031 0.000 1.053 164 A CA 1.058 53.132 52.037 0.062 0.000 0.755 164 A CB 0.284 19.342 19.000 0.097 0.000 0.978 164 A HN 0.265 nan 8.150 nan 0.000 0.507 165 D N 0.568 120.983 120.400 0.024 0.000 2.234 165 D HA 0.043 4.681 4.640 -0.004 0.000 0.205 165 D C -0.031 176.055 176.300 -0.357 0.000 0.962 165 D CA 1.530 55.454 54.000 -0.125 0.000 0.855 165 D CB 0.036 40.782 40.800 -0.089 0.000 0.951 165 D HN 0.794 nan 8.370 nan 0.000 0.500 166 H N -1.303 117.803 119.070 0.060 0.000 2.961 166 H HA 0.490 5.043 4.556 -0.005 0.000 0.371 166 H C -0.382 174.969 175.328 0.037 0.000 1.190 166 H CA -0.886 55.173 56.048 0.019 0.000 1.138 166 H CB 1.927 31.647 29.762 -0.070 0.000 1.816 166 H HN -0.181 nan 8.280 nan 0.000 0.551 167 I N -0.466 120.208 120.570 0.174 0.000 2.441 167 I HA 0.766 4.933 4.170 -0.004 0.000 0.295 167 I C -1.044 175.091 176.117 0.029 0.000 0.994 167 I CA -1.204 60.171 61.300 0.126 0.000 1.144 167 I CB 1.847 39.938 38.000 0.151 0.000 1.314 167 I HN 0.182 nan 8.210 nan 0.000 0.445 168 V N 3.723 123.617 119.914 -0.033 0.000 2.588 168 V HA 0.256 4.374 4.120 -0.004 0.000 0.304 168 V C 1.203 177.239 176.094 -0.097 0.000 1.042 168 V CA -0.087 62.099 62.300 -0.190 0.000 0.877 168 V CB 1.585 33.299 31.823 -0.181 0.000 0.996 168 V HN 0.994 nan 8.190 nan 0.000 0.425 169 T N 0.862 115.339 114.554 -0.129 0.000 2.746 169 T HA -0.034 4.314 4.350 -0.004 0.000 0.267 169 T C 0.684 175.358 174.700 -0.044 0.000 1.039 169 T CA 1.333 63.427 62.100 -0.010 0.000 1.142 169 T CB -0.005 68.893 68.868 0.050 0.000 0.866 169 T HN 0.624 nan 8.240 nan 0.000 0.444 170 S N -0.251 115.406 115.700 -0.071 0.000 2.570 170 S HA 0.472 4.940 4.470 -0.004 0.000 0.270 170 S C 0.889 175.479 174.600 -0.018 0.000 1.149 170 S CA -0.314 57.854 58.200 -0.054 0.000 0.837 170 S CB 1.885 65.056 63.200 -0.049 0.000 1.124 170 S HN 0.513 nan 8.310 nan 0.000 0.465 171 T N -1.344 113.215 114.554 0.008 0.000 3.014 171 T HA 0.310 4.657 4.350 -0.004 0.000 0.263 171 T C 1.506 176.299 174.700 0.155 0.000 1.078 171 T CA 0.932 63.098 62.100 0.110 0.000 1.135 171 T CB -0.530 68.235 68.868 -0.173 0.000 0.895 171 T HN 1.894 nan 8.240 nan 0.000 0.480 172 G N 1.444 110.275 108.800 0.051 0.000 2.136 172 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.242 172 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.242 172 G C 0.662 175.602 174.900 0.066 0.000 0.989 172 G CA 0.317 45.455 45.100 0.063 0.000 0.682 172 G HN 0.508 nan 8.290 nan 0.000 0.522 173 K N -0.568 119.837 120.400 0.009 0.000 2.483 173 K HA 0.399 4.716 4.320 -0.004 0.000 0.206 173 K C 0.873 177.458 176.600 -0.024 0.000 1.086 173 K CA 0.842 57.117 56.287 -0.020 0.000 1.052 173 K CB 1.227 33.644 32.500 -0.140 0.000 0.904 173 K HN 0.965 nan 8.250 nan 0.000 0.557 174 V N -3.796 116.108 119.914 -0.017 0.000 3.181 174 V HA 0.683 4.801 4.120 -0.004 0.000 0.314 174 V C 1.345 177.443 176.094 0.007 0.000 1.173 174 V CA -0.434 61.866 62.300 0.001 0.000 1.052 174 V CB 1.397 33.216 31.823 -0.008 0.000 1.123 174 V HN -0.082 nan 8.190 nan 0.000 0.454 175 A N 0.186 123.013 122.820 0.013 0.000 1.908 175 A HA 0.230 4.547 4.320 -0.004 0.000 0.218 175 A C 1.304 178.895 177.584 0.011 0.000 1.181 175 A CA 1.937 53.983 52.037 0.015 0.000 0.627 175 A CB -0.966 18.046 19.000 0.019 0.000 0.818 175 A HN 1.643 nan 8.150 nan 0.000 0.445 176 E N -0.495 119.707 120.200 0.002 0.000 2.171 176 E HA 0.542 4.889 4.350 -0.004 0.000 0.271 176 E C 0.147 176.744 176.600 -0.003 0.000 0.916 176 E CA -0.251 56.151 56.400 0.004 0.000 0.774 176 E CB 1.130 30.832 29.700 0.004 0.000 1.128 176 E HN 0.795 nan 8.360 nan 0.000 0.403 177 G N -0.133 108.673 108.800 0.011 0.000 2.940 177 G HA2 0.673 4.630 3.960 -0.004 0.000 0.164 177 G HA3 0.673 4.630 3.960 -0.004 0.000 0.164 177 G C 0.474 175.400 174.900 0.043 0.000 1.326 177 G CA 0.204 45.310 45.100 0.009 0.000 1.020 177 G HN 1.289 nan 8.290 nan 0.000 0.586 178 A N -0.516 122.346 122.820 0.070 0.000 2.445 178 A HA 0.586 4.904 4.320 -0.004 0.000 0.242 178 A C 0.701 178.424 177.584 0.232 0.000 1.075 178 A CA 0.783 52.925 52.037 0.175 0.000 0.777 178 A CB -0.156 18.990 19.000 0.243 0.000 1.013 178 A HN 1.435 nan 8.150 nan 0.000 0.493 179 T N -1.161 113.541 114.554 0.247 0.000 2.916 179 T HA 0.638 4.986 4.350 -0.004 0.000 0.292 179 T C -2.409 172.373 174.700 0.137 0.000 1.064 179 T CA -1.686 60.547 62.100 0.222 0.000 1.011 179 T CB 1.645 70.574 68.868 0.102 0.000 1.152 179 T HN 0.224 nan 8.240 nan 0.000 0.510 180 P HA -0.062 nan 4.420 nan 0.000 0.218 180 P C 1.333 178.530 177.300 -0.173 0.000 1.148 180 P CA 1.010 63.924 63.100 -0.310 0.000 0.822 180 P CB 0.180 31.727 31.700 -0.254 0.000 0.784 181 E N 0.322 120.474 120.200 -0.080 0.000 2.047 181 E HA -0.153 4.194 4.350 -0.004 0.000 0.191 181 E C 2.061 178.626 176.600 -0.058 0.000 0.987 181 E CA 1.920 58.279 56.400 -0.068 0.000 0.799 181 E CB -0.851 28.825 29.700 -0.040 0.000 0.752 181 E HN 0.194 nan 8.360 nan 0.000 0.449 182 S N 0.207 115.902 115.700 -0.009 0.000 2.382 182 S HA -0.111 4.357 4.470 -0.004 0.000 0.228 182 S C 2.244 176.839 174.600 -0.008 0.000 1.027 182 S CA 1.090 59.297 58.200 0.012 0.000 0.991 182 S CB -0.620 62.616 63.200 0.060 0.000 0.823 182 S HN 0.390 nan 8.310 nan 0.000 0.469 183 A N 2.546 125.367 122.820 0.003 0.000 1.902 183 A HA -0.067 4.251 4.320 -0.004 0.000 0.217 183 A C 2.346 179.682 177.584 -0.414 0.000 1.181 183 A CA 1.515 53.446 52.037 -0.176 0.000 0.623 183 A CB -0.817 18.189 19.000 0.010 0.000 0.818 183 A HN 0.564 nan 8.150 nan 0.000 0.443 184 R N -0.260 120.088 120.500 -0.254 0.000 2.080 184 R HA -0.134 4.203 4.340 -0.004 0.000 0.236 184 R C 2.033 178.204 176.300 -0.214 0.000 1.137 184 R CA 1.981 57.940 56.100 -0.234 0.000 0.943 184 R CB -0.470 29.725 30.300 -0.175 0.000 0.846 184 R HN 0.551 nan 8.270 nan 0.000 0.431 185 I N 0.659 121.135 120.570 -0.157 0.000 2.163 185 I HA -0.361 3.806 4.170 -0.004 0.000 0.243 185 I C 2.603 178.646 176.117 -0.122 0.000 1.085 185 I CA 1.627 62.858 61.300 -0.116 0.000 1.347 185 I CB -0.205 37.751 38.000 -0.073 0.000 1.044 185 I HN 0.294 nan 8.210 nan 0.000 0.408 186 M N -0.590 118.921 119.600 -0.148 0.000 2.086 186 M HA -0.247 4.231 4.480 -0.004 0.000 0.261 186 M C 2.447 178.654 176.300 -0.155 0.000 1.067 186 M CA 1.953 57.181 55.300 -0.120 0.000 1.116 186 M CB -0.348 32.223 32.600 -0.047 0.000 1.348 186 M HN 0.235 nan 8.290 nan 0.000 0.407 187 M N -0.542 118.868 119.600 -0.318 0.000 2.229 187 M HA -0.166 4.311 4.480 -0.004 0.000 0.264 187 M C 1.789 178.039 176.300 -0.083 0.000 1.063 187 M CA 1.472 56.672 55.300 -0.167 0.000 1.114 187 M CB -0.416 32.044 32.600 -0.234 0.000 1.387 187 M HN 0.259 nan 8.290 nan 0.000 0.420 188 E N -0.189 119.915 120.200 -0.159 0.000 2.110 188 E HA -0.155 4.192 4.350 -0.004 0.000 0.193 188 E C 2.013 178.575 176.600 -0.064 0.000 0.988 188 E CA 1.200 57.515 56.400 -0.141 0.000 0.804 188 E CB -0.070 29.546 29.700 -0.142 0.000 0.745 188 E HN 0.305 nan 8.360 nan 0.000 0.458 189 V N 1.503 121.394 119.914 -0.039 0.000 2.287 189 V HA -0.285 3.833 4.120 -0.004 0.000 0.248 189 V C 2.257 178.373 176.094 0.037 0.000 1.053 189 V CA 1.632 63.930 62.300 -0.003 0.000 1.027 189 V CB -0.441 31.382 31.823 0.000 0.000 0.646 189 V HN 0.266 nan 8.190 nan 0.000 0.447 190 I N -0.613 120.001 120.570 0.073 0.000 2.151 190 I HA -0.277 3.890 4.170 -0.004 0.000 0.243 190 I C 2.831 179.035 176.117 0.146 0.000 1.080 190 I CA 1.722 63.091 61.300 0.115 0.000 1.339 190 I CB -0.498 37.580 38.000 0.130 0.000 1.039 190 I HN 0.214 nan 8.210 nan 0.000 0.409 191 R N 0.974 121.595 120.500 0.201 0.000 2.070 191 R HA -0.189 4.148 4.340 -0.004 0.000 0.233 191 R C 1.774 178.098 176.300 0.040 0.000 1.137 191 R CA 2.132 58.318 56.100 0.143 0.000 0.945 191 R CB -0.492 29.722 30.300 -0.143 0.000 0.845 191 R HN 0.327 nan 8.270 nan 0.000 0.430 192 D N 0.066 120.468 120.400 0.003 0.000 2.218 192 D HA -0.127 4.510 4.640 -0.004 0.000 0.204 192 D C 1.721 178.030 176.300 0.015 0.000 0.976 192 D CA 1.085 55.081 54.000 -0.006 0.000 0.853 192 D CB -0.039 40.748 40.800 -0.020 0.000 0.939 192 D HN 0.318 nan 8.370 nan 0.000 0.481 193 M N -1.037 118.583 119.600 0.033 0.000 2.556 193 M HA 0.152 4.629 4.480 -0.004 0.000 0.245 193 M C 1.032 177.359 176.300 0.046 0.000 1.128 193 M CA 0.448 55.772 55.300 0.041 0.000 1.069 193 M CB 0.653 33.283 32.600 0.050 0.000 1.469 193 M HN 0.048 nan 8.290 nan 0.000 0.494 194 G N 1.470 110.301 108.800 0.051 0.000 2.176 194 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.252 194 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.252 194 G C 0.378 175.314 174.900 0.060 0.000 1.024 194 G CA 0.352 45.484 45.100 0.053 0.000 0.755 194 G HN 0.560 nan 8.290 nan 0.000 0.507 195 V N -1.943 118.012 119.914 0.067 0.000 3.214 195 V HA 0.405 4.522 4.120 -0.004 0.000 0.330 195 V C 1.953 178.103 176.094 0.092 0.000 1.403 195 V CA 0.960 63.306 62.300 0.075 0.000 1.143 195 V CB 0.673 32.541 31.823 0.074 0.000 1.098 195 V HN 0.468 nan 8.190 nan 0.000 0.463 196 E N 2.121 122.348 120.200 0.044 0.000 2.171 196 E HA -0.301 4.046 4.350 -0.004 0.000 0.197 196 E C 1.529 178.308 176.600 0.299 0.000 0.997 196 E CA 1.841 58.249 56.400 0.013 0.000 0.810 196 E CB -0.406 29.014 29.700 -0.467 0.000 0.738 196 E HN 0.693 nan 8.360 nan 0.000 0.467 197 K N 0.305 120.817 120.400 0.186 0.000 2.147 197 K HA -0.061 4.256 4.320 -0.004 0.000 0.205 197 K C 2.020 178.801 176.600 0.302 0.000 1.049 197 K CA 1.844 58.260 56.287 0.214 0.000 0.936 197 K CB -0.063 32.512 32.500 0.126 0.000 0.722 197 K HN 0.447 nan 8.250 nan 0.000 0.446 198 T N -2.918 111.747 114.554 0.185 0.000 2.985 198 T HA 0.195 4.543 4.350 -0.004 0.000 0.254 198 T C 0.416 175.119 174.700 0.005 0.000 1.021 198 T CA -0.410 61.733 62.100 0.073 0.000 0.957 198 T CB 0.475 69.373 68.868 0.049 0.000 1.047 198 T HN -0.203 nan 8.240 nan 0.000 0.511 199 V N 1.497 121.462 119.914 0.086 0.000 2.531 199 V HA 0.787 4.905 4.120 -0.004 0.000 0.301 199 V C 0.598 176.789 176.094 0.160 0.000 1.034 199 V CA -0.857 61.472 62.300 0.048 0.000 0.865 199 V CB 1.411 33.289 31.823 0.093 0.000 0.995 199 V HN 0.518 nan 8.190 nan 0.000 0.424 200 G N 2.378 111.157 108.800 -0.034 0.000 2.531 200 G HA2 0.702 4.660 3.960 -0.004 0.000 0.313 200 G HA3 0.702 4.660 3.960 -0.004 0.000 0.313 200 G C -1.572 173.488 174.900 0.267 0.000 1.238 200 G CA -0.432 44.727 45.100 0.099 0.000 0.994 200 G HN 0.507 nan 8.290 nan 0.000 0.493 201 F N -0.392 119.581 119.950 0.038 0.000 2.540 201 F HA 0.734 5.258 4.527 -0.005 0.000 0.317 201 F C -0.870 174.617 175.800 -0.521 0.000 1.104 201 F CA -1.534 56.389 58.000 -0.128 0.000 0.913 201 F CB 1.823 40.824 39.000 0.001 0.000 1.170 201 F HN 0.236 nan 8.300 nan 0.000 0.450 202 I N 7.658 127.311 120.570 -1.528 0.000 2.503 202 I HA 0.299 4.467 4.170 -0.004 0.000 0.282 202 I C -2.576 172.673 176.117 -1.447 0.000 1.059 202 I CA -1.934 58.537 61.300 -1.382 0.000 1.081 202 I CB 2.132 39.570 38.000 -0.937 0.000 1.210 202 I HN 0.345 nan 8.210 nan 0.000 0.450 203 P HA 0.164 nan 4.420 nan 0.000 0.276 203 P C -0.655 176.432 177.300 -0.355 0.000 1.235 203 P CA -0.131 62.654 63.100 -0.525 0.000 0.772 203 P CB 1.718 33.355 31.700 -0.105 0.000 0.871 204 V N 3.764 123.535 119.914 -0.238 0.000 2.448 204 V HA 0.648 4.766 4.120 -0.004 0.000 0.295 204 V C 0.820 176.859 176.094 -0.091 0.000 1.025 204 V CA 0.411 62.602 62.300 -0.181 0.000 0.859 204 V CB 0.634 32.340 31.823 -0.196 0.000 0.988 204 V HN 1.075 nan 8.190 nan 0.000 0.431 205 G N 3.767 112.521 108.800 -0.076 0.000 2.877 205 G HA2 0.295 4.253 3.960 -0.004 0.000 0.279 205 G HA3 0.295 4.253 3.960 -0.004 0.000 0.279 205 G C 0.918 175.786 174.900 -0.053 0.000 1.431 205 G CA -0.068 45.004 45.100 -0.046 0.000 0.883 205 G HN 2.241 nan 8.290 nan 0.000 0.547 206 G N -3.039 105.747 108.800 -0.023 0.000 2.257 206 G HA2 0.017 3.974 3.960 -0.004 0.000 0.267 206 G HA3 0.017 3.974 3.960 -0.004 0.000 0.267 206 G C 0.528 175.373 174.900 -0.090 0.000 0.984 206 G CA 1.300 46.405 45.100 0.008 0.000 0.626 206 G HN 2.109 nan 8.290 nan 0.000 0.540 207 V N 0.730 120.526 119.914 -0.196 0.000 2.284 207 V HA 0.549 4.666 4.120 -0.004 0.000 0.274 207 V C 1.030 177.021 176.094 -0.171 0.000 1.023 207 V CA -0.362 61.776 62.300 -0.269 0.000 0.808 207 V CB 1.124 32.707 31.823 -0.399 0.000 1.035 207 V HN 0.323 nan 8.190 nan 0.000 0.445 208 R N 1.524 121.958 120.500 -0.110 0.000 2.257 208 R HA 0.172 4.510 4.340 -0.004 0.000 0.195 208 R C 0.962 177.211 176.300 -0.085 0.000 0.921 208 R CA 0.727 56.779 56.100 -0.081 0.000 1.069 208 R CB 0.977 31.253 30.300 -0.040 0.000 1.115 208 R HN 0.753 nan 8.270 nan 0.000 0.571 209 T N -3.433 111.074 114.554 -0.078 0.000 2.949 209 T HA 0.529 4.876 4.350 -0.004 0.000 0.287 209 T C 1.180 175.820 174.700 -0.100 0.000 1.034 209 T CA -0.302 61.756 62.100 -0.069 0.000 1.018 209 T CB 2.077 70.926 68.868 -0.033 0.000 1.135 209 T HN 0.016 nan 8.240 nan 0.000 0.532 210 A N 0.627 123.396 122.820 -0.085 0.000 1.917 210 A HA -0.093 4.224 4.320 -0.004 0.000 0.219 210 A C 2.087 179.637 177.584 -0.056 0.000 1.182 210 A CA 2.003 53.988 52.037 -0.087 0.000 0.633 210 A CB -1.159 17.805 19.000 -0.059 0.000 0.819 210 A HN 0.926 nan 8.150 nan 0.000 0.448 211 E N 0.471 120.657 120.200 -0.024 0.000 2.077 211 E HA -0.137 4.210 4.350 -0.004 0.000 0.193 211 E C 1.647 178.274 176.600 0.045 0.000 0.989 211 E CA 1.277 57.682 56.400 0.009 0.000 0.800 211 E CB -0.269 29.439 29.700 0.014 0.000 0.746 211 E HN 0.572 nan 8.360 nan 0.000 0.452 212 D N 0.377 120.803 120.400 0.044 0.000 2.106 212 D HA -0.217 4.420 4.640 -0.004 0.000 0.191 212 D C 1.882 178.280 176.300 0.162 0.000 0.997 212 D CA 1.783 55.858 54.000 0.126 0.000 0.834 212 D CB -0.502 40.319 40.800 0.034 0.000 0.956 212 D HN 0.228 nan 8.370 nan 0.000 0.448 213 A N 0.697 123.473 122.820 -0.074 0.000 1.908 213 A HA -0.260 4.057 4.320 -0.004 0.000 0.218 213 A C 2.165 179.814 177.584 0.110 0.000 1.181 213 A CA 2.019 53.934 52.037 -0.203 0.000 0.627 213 A CB -0.798 17.849 19.000 -0.588 0.000 0.818 213 A HN 0.286 nan 8.150 nan 0.000 0.445 214 Q N -0.254 119.584 119.800 0.063 0.000 2.096 214 Q HA -0.272 4.066 4.340 -0.004 0.000 0.204 214 Q C 2.126 178.207 176.000 0.136 0.000 0.982 214 Q CA 2.258 58.113 55.803 0.086 0.000 0.850 214 Q CB -0.164 28.600 28.738 0.043 0.000 0.901 214 Q HN 0.710 nan 8.270 nan 0.000 0.422 215 K N -0.900 119.601 120.400 0.169 0.000 2.097 215 K HA -0.178 4.139 4.320 -0.004 0.000 0.205 215 K C 1.664 178.371 176.600 0.179 0.000 1.050 215 K CA 1.412 57.786 56.287 0.144 0.000 0.938 215 K CB -0.236 32.341 32.500 0.128 0.000 0.718 215 K HN 0.278 nan 8.250 nan 0.000 0.442 216 Y N 0.749 121.175 120.300 0.211 0.000 2.220 216 Y HA -0.085 4.463 4.550 -0.003 0.000 0.291 216 Y C 1.950 177.998 175.900 0.247 0.000 1.129 216 Y CA 1.059 59.350 58.100 0.320 0.000 1.161 216 Y CB 0.069 38.871 38.460 0.570 0.000 0.997 216 Y HN -0.028 nan 8.280 nan 0.000 0.522 217 L N -0.943 120.470 121.223 0.316 0.000 2.131 217 L HA -0.228 4.110 4.340 -0.004 0.000 0.210 217 L C 2.640 179.551 176.870 0.069 0.000 1.092 217 L CA 0.942 55.808 54.840 0.045 0.000 0.759 217 L CB -0.702 41.373 42.059 0.027 0.000 0.903 217 L HN 0.217 nan 8.230 nan 0.000 0.435 218 A N 0.409 123.277 122.820 0.081 0.000 1.972 218 A HA -0.179 4.138 4.320 -0.004 0.000 0.219 218 A C 2.187 179.778 177.584 0.012 0.000 1.169 218 A CA 1.458 53.518 52.037 0.039 0.000 0.635 218 A CB -0.632 18.383 19.000 0.025 0.000 0.810 218 A HN 0.389 nan 8.150 nan 0.000 0.446 219 I N -0.226 120.352 120.570 0.013 0.000 2.179 219 I HA -0.280 3.887 4.170 -0.004 0.000 0.242 219 I C 2.964 179.066 176.117 -0.026 0.000 1.088 219 I CA 1.105 62.380 61.300 -0.042 0.000 1.357 219 I CB -0.460 37.496 38.000 -0.074 0.000 1.051 219 I HN 0.336 nan 8.210 nan 0.000 0.409 220 A N 0.795 123.693 122.820 0.130 0.000 1.877 220 A HA -0.244 4.073 4.320 -0.004 0.000 0.216 220 A C 1.955 179.648 177.584 0.183 0.000 1.186 220 A CA 2.217 54.422 52.037 0.280 0.000 0.620 220 A CB -0.679 18.655 19.000 0.557 0.000 0.822 220 A HN 0.350 nan 8.150 nan 0.000 0.443 221 D N -0.143 120.330 120.400 0.122 0.000 2.123 221 D HA -0.130 4.508 4.640 -0.004 0.000 0.196 221 D C 1.975 178.268 176.300 -0.012 0.000 0.992 221 D CA 1.341 55.390 54.000 0.081 0.000 0.833 221 D CB -0.281 40.554 40.800 0.058 0.000 0.954 221 D HN 0.436 nan 8.370 nan 0.000 0.455 222 E N 0.341 120.500 120.200 -0.069 0.000 2.051 222 E HA -0.089 4.258 4.350 -0.004 0.000 0.192 222 E C 2.542 178.997 176.600 -0.241 0.000 0.991 222 E CA 0.366 56.689 56.400 -0.128 0.000 0.799 222 E CB -0.416 29.208 29.700 -0.126 0.000 0.748 222 E HN 0.343 nan 8.360 nan 0.000 0.449 223 L N -0.743 120.234 121.223 -0.410 0.000 2.056 223 L HA -0.119 4.219 4.340 -0.004 0.000 0.207 223 L C 1.790 178.105 176.870 -0.925 0.000 1.078 223 L CA 1.109 55.463 54.840 -0.811 0.000 0.749 223 L CB -0.139 41.135 42.059 -1.308 0.000 0.901 223 L HN 0.066 nan 8.230 nan 0.000 0.433 224 F N -1.147 118.653 119.950 -0.251 0.000 2.728 224 F HA 0.459 4.985 4.527 -0.003 0.000 0.314 224 F C 1.048 176.800 175.800 -0.080 0.000 1.094 224 F CA 0.063 57.896 58.000 -0.278 0.000 1.217 224 F CB 0.225 38.813 39.000 -0.687 0.000 1.056 224 F HN 0.002 nan 8.300 nan 0.000 0.577 225 G N 0.685 109.537 108.800 0.086 0.000 2.675 225 G HA2 0.135 4.092 3.960 -0.004 0.000 0.686 225 G HA3 0.135 4.092 3.960 -0.004 0.000 0.686 225 G C 0.614 175.607 174.900 0.155 0.000 1.215 225 G CA -0.577 44.584 45.100 0.102 0.000 0.777 225 G HN 0.439 nan 8.290 nan 0.000 0.638 226 A N -0.215 122.668 122.820 0.105 0.000 2.125 226 A HA 0.114 4.432 4.320 -0.004 0.000 0.219 226 A C 1.828 179.482 177.584 0.116 0.000 1.156 226 A CA 2.402 54.499 52.037 0.101 0.000 0.671 226 A CB -0.166 18.871 19.000 0.061 0.000 0.794 226 A HN 0.660 nan 8.150 nan 0.000 0.459 227 D N -2.339 118.138 120.400 0.128 0.000 2.346 227 D HA -0.033 4.605 4.640 -0.004 0.000 0.206 227 D C 1.324 177.697 176.300 0.122 0.000 1.001 227 D CA 0.172 54.234 54.000 0.103 0.000 0.871 227 D CB -0.300 40.545 40.800 0.075 0.000 0.943 227 D HN 0.741 nan 8.370 nan 0.000 0.518 228 W N 2.378 123.677 121.300 -0.002 0.000 2.358 228 W HA -0.037 4.620 4.660 -0.005 0.000 0.303 228 W C 1.145 177.640 176.519 -0.039 0.000 1.208 228 W CA 1.425 58.721 57.345 -0.080 0.000 1.274 228 W CB -0.017 29.425 29.460 -0.031 0.000 1.138 228 W HN -0.112 nan 8.180 nan 0.000 0.515 229 A N 2.087 124.974 122.820 0.112 0.000 3.077 229 A HA 0.173 4.490 4.320 -0.004 0.000 0.255 229 A C -0.287 177.254 177.584 -0.073 0.000 1.728 229 A CA 0.276 52.286 52.037 -0.044 0.000 1.383 229 A CB -1.789 17.273 19.000 0.104 0.000 1.097 229 A HN 0.389 nan 8.150 nan 0.000 0.634 230 D N 0.019 120.347 120.400 -0.120 0.000 2.447 230 D HA 0.441 5.078 4.640 -0.004 0.000 0.265 230 D C 1.316 177.604 176.300 -0.020 0.000 1.250 230 D CA -0.026 53.956 54.000 -0.031 0.000 1.046 230 D CB 0.373 41.172 40.800 -0.002 0.000 1.095 230 D HN 0.090 nan 8.370 nan 0.000 0.555 231 A N -0.336 122.490 122.820 0.009 0.000 1.940 231 A HA -0.256 4.061 4.320 -0.004 0.000 0.219 231 A C 2.123 179.705 177.584 -0.003 0.000 1.176 231 A CA 2.350 54.398 52.037 0.019 0.000 0.631 231 A CB -0.843 18.190 19.000 0.055 0.000 0.814 231 A HN 0.499 nan 8.150 nan 0.000 0.446 232 R N -0.411 120.061 120.500 -0.047 0.000 2.096 232 R HA -0.147 4.190 4.340 -0.004 0.000 0.235 232 R C 1.329 177.370 176.300 -0.432 0.000 1.127 232 R CA 2.247 58.232 56.100 -0.192 0.000 0.968 232 R CB -0.710 29.395 30.300 -0.325 0.000 0.861 232 R HN 0.714 nan 8.270 nan 0.000 0.440 233 H N -3.326 115.548 119.070 -0.326 0.000 2.705 233 H HA 0.268 4.821 4.556 -0.005 0.000 0.269 233 H C -0.898 174.150 175.328 -0.467 0.000 0.998 233 H CA 0.293 55.959 56.048 -0.636 0.000 1.193 233 H CB 0.464 29.319 29.762 -1.513 0.000 1.485 233 H HN 0.058 nan 8.280 nan 0.000 0.521 234 Y N 0.568 120.691 120.300 -0.295 0.000 2.399 234 Y HA 0.599 5.146 4.550 -0.006 0.000 0.327 234 Y C -1.536 174.136 175.900 -0.381 0.000 1.111 234 Y CA -1.307 56.632 58.100 -0.270 0.000 1.047 234 Y CB 1.337 39.684 38.460 -0.189 0.000 1.259 234 Y HN 0.031 nan 8.280 nan 0.000 0.434 235 A N 4.684 127.115 122.820 -0.649 0.000 2.449 235 A HA 0.747 5.065 4.320 -0.004 0.000 0.302 235 A C -2.140 174.988 177.584 -0.760 0.000 1.048 235 A CA -0.576 51.042 52.037 -0.698 0.000 0.708 235 A CB 0.766 18.937 19.000 -1.381 0.000 1.274 235 A HN 0.538 nan 8.150 nan 0.000 0.410 236 F N 1.484 121.264 119.950 -0.283 0.000 2.404 236 F HA 0.476 4.999 4.527 -0.007 0.000 0.358 236 F C 1.283 176.880 175.800 -0.338 0.000 1.120 236 F CA -0.004 57.844 58.000 -0.254 0.000 1.144 236 F CB 1.757 40.691 39.000 -0.110 0.000 1.133 236 F HN 0.649 nan 8.300 nan 0.000 0.495 237 G N 2.854 111.501 108.800 -0.255 0.000 2.530 237 G HA2 0.574 4.531 3.960 -0.004 0.000 0.313 237 G HA3 0.574 4.531 3.960 -0.004 0.000 0.313 237 G C -0.611 174.213 174.900 -0.127 0.000 0.971 237 G CA -0.101 44.839 45.100 -0.268 0.000 1.237 237 G HN 0.875 nan 8.290 nan 0.000 0.446 238 A N 1.736 124.524 122.820 -0.053 0.000 2.609 238 A HA 0.862 5.179 4.320 -0.004 0.000 0.291 238 A C 0.499 178.075 177.584 -0.013 0.000 1.096 238 A CA 0.221 52.237 52.037 -0.034 0.000 0.684 238 A CB 1.168 20.144 19.000 -0.040 0.000 1.282 238 A HN 1.220 nan 8.150 nan 0.000 0.412 239 S N -0.638 115.051 115.700 -0.018 0.000 3.627 239 S HA 0.108 4.575 4.470 -0.004 0.000 0.190 239 S C 1.508 176.094 174.600 -0.023 0.000 0.880 239 S CA 0.998 59.193 58.200 -0.009 0.000 0.894 239 S CB -0.577 62.625 63.200 0.002 0.000 1.095 239 S HN 0.815 nan 8.310 nan 0.000 0.655 240 S N 2.716 118.400 115.700 -0.026 0.000 2.419 240 S HA -0.008 4.459 4.470 -0.004 0.000 0.235 240 S C 1.753 176.323 174.600 -0.049 0.000 1.019 240 S CA 1.175 59.357 58.200 -0.031 0.000 0.982 240 S CB -0.783 62.402 63.200 -0.025 0.000 0.789 240 S HN 0.412 nan 8.310 nan 0.000 0.490 241 L N 1.850 123.031 121.223 -0.071 0.000 2.051 241 L HA -0.144 4.193 4.340 -0.004 0.000 0.214 241 L C 2.042 178.853 176.870 -0.099 0.000 1.076 241 L CA 1.534 56.308 54.840 -0.110 0.000 0.758 241 L CB -0.842 41.117 42.059 -0.167 0.000 0.890 241 L HN 0.284 nan 8.230 nan 0.000 0.433 242 L N 0.029 121.209 121.223 -0.072 0.000 1.990 242 L HA -0.203 4.135 4.340 -0.004 0.000 0.213 242 L C 2.569 179.411 176.870 -0.046 0.000 1.072 242 L CA 2.329 57.136 54.840 -0.054 0.000 0.755 242 L CB -1.333 40.709 42.059 -0.030 0.000 0.889 242 L HN 0.344 nan 8.230 nan 0.000 0.432 243 A N -1.802 120.996 122.820 -0.037 0.000 1.940 243 A HA -0.267 4.050 4.320 -0.004 0.000 0.219 243 A C 2.545 180.107 177.584 -0.036 0.000 1.176 243 A CA 2.131 54.149 52.037 -0.030 0.000 0.631 243 A CB -1.148 17.837 19.000 -0.024 0.000 0.814 243 A HN 0.572 nan 8.150 nan 0.000 0.446 244 S N -0.603 115.067 115.700 -0.049 0.000 2.368 244 S HA -0.076 4.391 4.470 -0.004 0.000 0.224 244 S C 1.923 176.488 174.600 -0.058 0.000 1.029 244 S CA 1.351 59.520 58.200 -0.053 0.000 0.988 244 S CB -0.469 62.692 63.200 -0.065 0.000 0.838 244 S HN 0.508 nan 8.310 nan 0.000 0.462 245 L N 0.874 122.053 121.223 -0.072 0.000 2.046 245 L HA -0.072 4.265 4.340 -0.004 0.000 0.208 245 L C 2.450 179.293 176.870 -0.045 0.000 1.077 245 L CA 1.072 55.869 54.840 -0.071 0.000 0.747 245 L CB -0.578 41.429 42.059 -0.087 0.000 0.896 245 L HN 0.338 nan 8.230 nan 0.000 0.432 246 L N -0.399 120.802 121.223 -0.037 0.000 2.046 246 L HA -0.215 4.122 4.340 -0.004 0.000 0.208 246 L C 2.706 179.563 176.870 -0.022 0.000 1.077 246 L CA 1.311 56.136 54.840 -0.024 0.000 0.747 246 L CB -0.458 41.589 42.059 -0.020 0.000 0.896 246 L HN 0.216 nan 8.230 nan 0.000 0.432 247 K N 0.051 120.437 120.400 -0.024 0.000 2.032 247 K HA -0.185 4.133 4.320 -0.004 0.000 0.209 247 K C 2.203 178.791 176.600 -0.020 0.000 1.048 247 K CA 1.491 57.766 56.287 -0.020 0.000 0.927 247 K CB -0.262 32.225 32.500 -0.021 0.000 0.712 247 K HN 0.291 nan 8.250 nan 0.000 0.441 248 A N 1.223 124.028 122.820 -0.025 0.000 1.978 248 A HA -0.075 4.242 4.320 -0.004 0.000 0.220 248 A C 1.274 178.847 177.584 -0.018 0.000 1.170 248 A CA 1.072 53.095 52.037 -0.023 0.000 0.636 248 A CB -0.346 18.636 19.000 -0.031 0.000 0.810 248 A HN 0.112 nan 8.150 nan 0.000 0.448 249 L N 0.000 121.212 121.223 -0.018 0.000 2.949 249 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 249 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 249 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502