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 1lw4_1_D DATA FIRST_RESID 2 DATA SEQUENCE IDLRSDTVTK PTEEXRKAXA QAEVGDDVYG EDPTINELER LAAETFGKEA DATA SEQUENCE ALFVPSGTXG NQVSIXAHTQ RGDEVILEAD SHIFWYEVGA XAVLSGVXPH DATA SEQUENCE PVPGKNGAXD PDDVRKAIRP RNIHFPRTSL IAIENTHNRS GGRVVPLENI DATA SEQUENCE KEICTIAKEH GINVHIDGAR IFNASIASGV PVKEYAGYAD SVXFCLSXGL DATA SEQUENCE CAPVGSVVVG DRDFIERARK ARKXLGGGXR QAGVLAAAGI IALTKXVDRL DATA SEQUENCE KEDHENARFL ALKLKEIGYS VNPEDVKTNX VILRTDNLKV NAHGFIEALR DATA SEQUENCE NSGVLANAVS DTEIRLVTHK DVSRNDIEEA LNIFEKLFRK FS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.143 176.117 0.043 0.000 1.063 2 I CA 0.000 61.314 61.300 0.024 0.000 1.566 2 I CB 0.000 38.008 38.000 0.013 0.000 1.214 3 D N 7.245 127.696 120.400 0.085 0.000 2.441 3 D HA 0.364 5.004 4.640 -0.000 0.000 0.221 3 D C 0.359 176.781 176.300 0.203 0.000 1.156 3 D CA 0.078 54.153 54.000 0.124 0.000 0.896 3 D CB 1.035 41.916 40.800 0.135 0.000 1.028 3 D HN 0.490 nan 8.370 nan 0.000 0.509 4 L N 3.396 124.702 121.223 0.139 0.000 2.818 4 L HA 0.260 4.599 4.340 -0.000 0.000 0.243 4 L C 2.130 179.074 176.870 0.123 0.000 1.185 4 L CA -0.245 54.687 54.840 0.153 0.000 0.988 4 L CB 0.288 42.422 42.059 0.126 0.000 1.292 4 L HN 0.123 nan 8.230 nan 0.000 0.519 5 R N -0.220 120.337 120.500 0.096 0.000 2.081 5 R HA 0.002 4.341 4.340 -0.000 0.000 0.235 5 R C 0.834 177.160 176.300 0.043 0.000 1.131 5 R CA 0.960 57.094 56.100 0.058 0.000 0.960 5 R CB 0.068 30.391 30.300 0.038 0.000 0.856 5 R HN 0.236 nan 8.270 nan 0.000 0.436 6 S N -1.347 114.372 115.700 0.031 0.000 2.627 6 S HA 0.034 4.504 4.470 -0.000 0.000 0.268 6 S C -1.332 173.215 174.600 -0.088 0.000 1.130 6 S CA -0.670 57.527 58.200 -0.005 0.000 0.819 6 S CB 1.176 64.358 63.200 -0.029 0.000 1.100 6 S HN 0.242 nan 8.310 nan 0.000 0.465 7 D N 0.634 120.994 120.400 -0.066 0.000 2.340 7 D HA 0.052 4.692 4.640 -0.000 0.000 0.220 7 D C 1.661 177.856 176.300 -0.175 0.000 1.039 7 D CA 1.019 54.937 54.000 -0.137 0.000 0.866 7 D CB -0.680 40.147 40.800 0.045 0.000 0.913 7 D HN 0.549 nan 8.370 nan 0.000 0.523 8 T N -1.458 113.018 114.554 -0.130 0.000 3.035 8 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 8 T C 1.880 176.509 174.700 -0.117 0.000 1.109 8 T CA 0.895 62.940 62.100 -0.091 0.000 1.119 8 T CB -0.672 68.163 68.868 -0.055 0.000 0.900 8 T HN 0.182 nan 8.240 nan 0.000 0.503 9 V N 0.878 120.669 119.914 -0.204 0.000 3.510 9 V HA 0.143 4.263 4.120 -0.000 0.000 0.270 9 V C 1.141 177.138 176.094 -0.161 0.000 1.201 9 V CA 0.187 62.383 62.300 -0.174 0.000 1.166 9 V CB -2.109 29.610 31.823 -0.173 0.000 0.825 9 V HN 0.641 nan 8.190 nan 0.000 0.484 10 T N 0.343 114.783 114.554 -0.190 0.000 2.934 10 T HA 0.194 4.544 4.350 -0.000 0.000 0.306 10 T C -0.056 174.639 174.700 -0.009 0.000 1.042 10 T CA -0.086 61.979 62.100 -0.057 0.000 1.145 10 T CB 0.443 69.307 68.868 -0.007 0.000 0.982 10 T HN 0.627 nan 8.240 nan 0.000 0.544 11 K N 3.181 123.594 120.400 0.021 0.000 2.123 11 K HA 0.449 4.769 4.320 -0.000 0.000 0.248 11 K C -2.630 173.985 176.600 0.024 0.000 0.969 11 K CA -2.310 53.989 56.287 0.020 0.000 0.882 11 K CB 0.953 33.468 32.500 0.024 0.000 1.080 11 K HN 0.389 nan 8.250 nan 0.000 0.441 12 P HA -0.039 nan 4.420 nan 0.000 0.268 12 P C -0.364 176.946 177.300 0.017 0.000 1.205 12 P CA -0.060 63.051 63.100 0.019 0.000 0.771 12 P CB 0.380 32.089 31.700 0.016 0.000 0.858 13 T N -1.642 112.921 114.554 0.015 0.000 2.816 13 T HA 0.367 4.717 4.350 -0.000 0.000 0.282 13 T C 1.606 176.311 174.700 0.008 0.000 0.993 13 T CA 0.062 62.169 62.100 0.011 0.000 0.994 13 T CB 0.168 69.040 68.868 0.008 0.000 1.025 13 T HN 0.371 nan 8.240 nan 0.000 0.529 14 E N 0.002 120.205 120.200 0.006 0.000 2.085 14 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 14 E C 1.045 177.646 176.600 0.001 0.000 0.994 14 E CA 1.728 58.130 56.400 0.003 0.000 0.801 14 E CB -0.804 28.897 29.700 0.002 0.000 0.743 14 E HN 0.904 nan 8.360 nan 0.000 0.453 18 K N 1.725 122.125 120.400 -0.001 0.000 2.057 18 K HA 0.294 4.613 4.320 -0.000 0.000 0.206 18 K C 1.120 177.717 176.600 -0.006 0.000 1.050 18 K CA 1.462 57.747 56.287 -0.003 0.000 0.935 18 K CB -0.618 31.880 32.500 -0.003 0.000 0.715 18 K HN 0.355 nan 8.250 nan 0.000 0.439 22 Q N -0.199 119.595 119.800 -0.009 0.000 2.172 22 Q HA 0.777 5.117 4.340 -0.000 0.000 0.217 22 Q C 0.626 176.617 176.000 -0.014 0.000 0.832 22 Q CA 0.837 56.634 55.803 -0.011 0.000 1.010 22 Q CB -0.356 28.376 28.738 -0.009 0.000 1.133 22 Q HN 1.964 nan 8.270 nan 0.000 0.489 23 A N 0.737 123.547 122.820 -0.018 0.000 2.477 23 A HA 0.555 4.875 4.320 -0.000 0.000 0.246 23 A C 0.555 178.125 177.584 -0.023 0.000 1.078 23 A CA 0.473 52.496 52.037 -0.024 0.000 0.770 23 A CB -0.240 18.741 19.000 -0.032 0.000 1.011 23 A HN 0.916 nan 8.150 nan 0.000 0.494 24 E N 1.201 121.386 120.200 -0.024 0.000 2.194 24 E HA 0.502 4.852 4.350 -0.000 0.000 0.284 24 E C -0.085 176.500 176.600 -0.026 0.000 1.035 24 E CA -0.083 56.304 56.400 -0.022 0.000 0.836 24 E CB 0.524 30.213 29.700 -0.020 0.000 1.070 24 E HN 1.964 nan 8.360 nan 0.000 0.401 25 V N -0.660 119.240 119.914 -0.023 0.000 3.158 25 V HA 1.057 5.177 4.120 -0.000 0.000 0.315 25 V C 0.491 176.573 176.094 -0.019 0.000 1.148 25 V CA 0.042 62.328 62.300 -0.024 0.000 1.042 25 V CB 1.845 33.655 31.823 -0.021 0.000 1.101 25 V HN 1.300 nan 8.190 nan 0.000 0.448 26 G N -0.363 108.430 108.800 -0.013 0.000 2.606 26 G HA2 0.428 4.388 3.960 -0.000 0.000 0.300 26 G HA3 0.428 4.388 3.960 -0.000 0.000 0.300 26 G C -2.060 172.848 174.900 0.013 0.000 1.360 26 G CA -0.365 44.728 45.100 -0.011 0.000 0.783 26 G HN 0.839 nan 8.290 nan 0.000 0.484 27 D N -0.137 120.280 120.400 0.028 0.000 2.365 27 D HA 0.208 4.847 4.640 -0.000 0.000 0.237 27 D C 0.725 177.116 176.300 0.153 0.000 1.190 27 D CA -0.294 53.770 54.000 0.106 0.000 0.867 27 D CB 1.680 42.581 40.800 0.169 0.000 1.050 27 D HN 0.343 nan 8.370 nan 0.000 0.491 28 D N 2.580 123.043 120.400 0.104 0.000 2.218 28 D HA -0.157 4.482 4.640 -0.000 0.000 0.204 28 D C 1.786 178.138 176.300 0.088 0.000 0.976 28 D CA 0.765 54.817 54.000 0.086 0.000 0.853 28 D CB 0.448 41.289 40.800 0.069 0.000 0.939 28 D HN 0.231 nan 8.370 nan 0.000 0.481 29 V N -0.109 119.861 119.914 0.094 0.000 2.490 29 V HA -0.234 3.885 4.120 -0.000 0.000 0.250 29 V C 1.307 177.356 176.094 -0.076 0.000 1.061 29 V CA 1.397 63.688 62.300 -0.014 0.000 1.064 29 V CB -0.707 31.073 31.823 -0.072 0.000 0.670 29 V HN 0.333 nan 8.190 nan 0.000 0.461 30 Y N 0.142 120.443 120.300 0.002 0.000 2.466 30 Y HA 0.435 4.985 4.550 -0.000 0.000 0.272 30 Y C 1.874 177.776 175.900 0.002 0.000 1.169 30 Y CA 0.240 58.341 58.100 0.001 0.000 1.285 30 Y CB -0.183 38.277 38.460 0.000 0.000 1.078 30 Y HN 0.299 nan 8.280 nan 0.000 0.523 31 G N 0.898 109.778 108.800 0.132 0.000 2.198 31 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 31 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 31 G C 0.628 175.575 174.900 0.078 0.000 1.025 31 G CA 0.563 45.712 45.100 0.082 0.000 0.769 31 G HN 0.546 nan 8.290 nan 0.000 0.507 32 E N -0.412 119.844 120.200 0.093 0.000 2.476 32 E HA 0.063 4.413 4.350 -0.000 0.000 0.196 32 E C 0.213 176.826 176.600 0.022 0.000 1.029 32 E CA -0.327 56.102 56.400 0.049 0.000 0.896 32 E CB 0.479 30.197 29.700 0.030 0.000 1.012 32 E HN 0.468 nan 8.360 nan 0.000 0.475 33 D N 1.312 121.726 120.400 0.022 0.000 2.339 33 D HA 0.048 4.688 4.640 -0.000 0.000 0.241 33 D C -1.866 174.427 176.300 -0.012 0.000 1.183 33 D CA -2.186 51.813 54.000 -0.002 0.000 0.859 33 D CB 1.522 42.316 40.800 -0.010 0.000 1.067 33 D HN -0.101 nan 8.370 nan 0.000 0.484 34 P HA -0.085 nan 4.420 nan 0.000 0.217 34 P C 1.193 178.478 177.300 -0.025 0.000 1.150 34 P CA 1.057 64.149 63.100 -0.014 0.000 0.832 34 P CB 0.337 32.029 31.700 -0.014 0.000 0.787 35 T N -0.475 114.053 114.554 -0.043 0.000 2.851 35 T HA -0.026 4.324 4.350 -0.000 0.000 0.262 35 T C 1.747 176.392 174.700 -0.093 0.000 1.043 35 T CA 0.723 62.786 62.100 -0.063 0.000 1.140 35 T CB -0.602 68.220 68.868 -0.075 0.000 0.872 35 T HN -0.027 nan 8.240 nan 0.000 0.446 36 I N 2.400 122.902 120.570 -0.113 0.000 2.226 36 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 36 I C 2.121 178.206 176.117 -0.054 0.000 1.100 36 I CA 1.274 62.487 61.300 -0.146 0.000 1.374 36 I CB -1.012 36.919 38.000 -0.114 0.000 1.057 36 I HN 0.236 nan 8.210 nan 0.000 0.413 37 N N 0.841 119.529 118.700 -0.020 0.000 2.120 37 N HA -0.229 4.511 4.740 -0.000 0.000 0.188 37 N C 1.818 177.339 175.510 0.018 0.000 1.024 37 N CA 1.212 54.268 53.050 0.010 0.000 0.852 37 N CB -0.339 38.157 38.487 0.014 0.000 1.003 37 N HN 0.370 nan 8.380 nan 0.000 0.424 38 E N 0.936 121.139 120.200 0.005 0.000 2.106 38 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 38 E C 1.841 178.461 176.600 0.032 0.000 0.984 38 E CA 0.378 56.788 56.400 0.017 0.000 0.806 38 E CB -0.420 29.282 29.700 0.004 0.000 0.750 38 E HN 0.217 nan 8.360 nan 0.000 0.458 39 L N 1.115 122.345 121.223 0.011 0.000 2.017 39 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 39 L C 1.844 178.779 176.870 0.108 0.000 1.073 39 L CA 2.074 56.939 54.840 0.041 0.000 0.745 39 L CB -0.580 41.457 42.059 -0.037 0.000 0.894 39 L HN 0.165 nan 8.230 nan 0.000 0.432 40 E N -0.737 119.517 120.200 0.091 0.000 2.106 40 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 40 E C 2.292 178.971 176.600 0.131 0.000 0.984 40 E CA 1.030 57.507 56.400 0.128 0.000 0.806 40 E CB -0.243 29.518 29.700 0.103 0.000 0.750 40 E HN 0.459 nan 8.360 nan 0.000 0.458 41 R N 0.951 121.510 120.500 0.098 0.000 2.081 41 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 41 R C 2.452 178.820 176.300 0.114 0.000 1.131 41 R CA 1.033 57.189 56.100 0.093 0.000 0.960 41 R CB -0.241 30.098 30.300 0.065 0.000 0.856 41 R HN 0.157 nan 8.270 nan 0.000 0.436 42 L N 0.724 122.018 121.223 0.118 0.000 2.046 42 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 42 L C 2.254 179.246 176.870 0.204 0.000 1.077 42 L CA 2.114 57.033 54.840 0.132 0.000 0.747 42 L CB -0.529 41.598 42.059 0.114 0.000 0.896 42 L HN 0.233 nan 8.230 nan 0.000 0.432 43 A N -0.348 122.636 122.820 0.273 0.000 1.873 43 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 43 A C 2.475 180.289 177.584 0.384 0.000 1.186 43 A CA 1.748 54.038 52.037 0.421 0.000 0.616 43 A CB -1.254 18.055 19.000 0.513 0.000 0.823 43 A HN 0.575 nan 8.150 nan 0.000 0.442 44 A N -0.282 122.696 122.820 0.264 0.000 1.883 44 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 44 A C 2.062 179.771 177.584 0.209 0.000 1.186 44 A CA 1.979 54.148 52.037 0.219 0.000 0.624 44 A CB -0.669 18.425 19.000 0.155 0.000 0.822 44 A HN 0.684 nan 8.150 nan 0.000 0.444 45 E N -0.844 119.456 120.200 0.166 0.000 2.058 45 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 45 E C 1.997 178.663 176.600 0.111 0.000 0.997 45 E CA 1.800 58.270 56.400 0.117 0.000 0.801 45 E CB -0.229 29.525 29.700 0.090 0.000 0.746 45 E HN 0.557 nan 8.360 nan 0.000 0.450 46 T N 0.056 114.698 114.554 0.147 0.000 2.759 46 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 46 T C 1.037 175.687 174.700 -0.083 0.000 1.042 46 T CA 1.243 63.376 62.100 0.055 0.000 1.140 46 T CB -0.254 68.683 68.868 0.114 0.000 0.864 46 T HN 0.163 nan 8.240 nan 0.000 0.455 47 F N 0.558 120.508 119.950 -0.001 0.000 2.693 47 F HA 0.401 4.928 4.527 -0.000 0.000 0.303 47 F C 1.737 177.528 175.800 -0.015 0.000 1.097 47 F CA -0.441 57.541 58.000 -0.031 0.000 1.330 47 F CB -0.303 38.681 39.000 -0.028 0.000 1.067 47 F HN 0.235 nan 8.300 nan 0.000 0.565 48 G N 1.006 109.878 108.800 0.120 0.000 2.273 48 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.280 48 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.280 48 G C 0.285 175.237 174.900 0.086 0.000 1.047 48 G CA 0.035 45.175 45.100 0.067 0.000 0.869 48 G HN 0.134 nan 8.290 nan 0.000 0.502 49 K N -0.653 119.824 120.400 0.129 0.000 2.306 49 K HA 0.457 4.777 4.320 -0.000 0.000 0.236 49 K C 1.285 177.948 176.600 0.104 0.000 1.013 49 K CA -0.692 55.664 56.287 0.114 0.000 0.857 49 K CB 1.056 33.638 32.500 0.138 0.000 1.214 49 K HN 0.271 nan 8.250 nan 0.000 0.449 50 E N 0.279 120.536 120.200 0.094 0.000 2.158 50 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 50 E C 0.198 176.855 176.600 0.095 0.000 0.982 50 E CA 0.456 56.908 56.400 0.086 0.000 0.823 50 E CB 0.337 30.084 29.700 0.078 0.000 0.766 50 E HN 0.530 nan 8.360 nan 0.000 0.468 51 A N 0.367 123.256 122.820 0.115 0.000 2.593 51 A HA 0.807 5.127 4.320 -0.000 0.000 0.290 51 A C -1.561 176.103 177.584 0.133 0.000 1.126 51 A CA -0.204 51.901 52.037 0.113 0.000 0.695 51 A CB 1.808 20.868 19.000 0.099 0.000 1.290 51 A HN 0.103 nan 8.150 nan 0.000 0.414 52 A N -0.589 122.302 122.820 0.119 0.000 2.587 52 A HA 0.799 5.119 4.320 -0.000 0.000 0.293 52 A C -1.998 175.643 177.584 0.095 0.000 1.087 52 A CA -0.389 51.723 52.037 0.126 0.000 0.692 52 A CB 1.534 20.631 19.000 0.163 0.000 1.291 52 A HN 2.098 nan 8.150 nan 0.000 0.407 53 L N 0.760 122.030 121.223 0.078 0.000 2.438 53 L HA 0.736 5.075 4.340 -0.000 0.000 0.270 53 L C -1.422 175.487 176.870 0.065 0.000 0.972 53 L CA -0.391 54.482 54.840 0.055 0.000 0.831 53 L CB 1.454 43.505 42.059 -0.014 0.000 1.273 53 L HN 0.711 nan 8.230 nan 0.000 0.405 54 F N 6.278 126.203 119.950 -0.042 0.000 2.427 54 F HA 0.640 5.167 4.527 0.000 0.000 0.352 54 F C -0.251 175.511 175.800 -0.064 0.000 1.100 54 F CA -0.023 57.940 58.000 -0.061 0.000 1.191 54 F CB 0.959 39.938 39.000 -0.036 0.000 1.128 54 F HN 0.392 nan 8.300 nan 0.000 0.533 55 V N 4.386 123.799 119.914 -0.836 0.000 3.040 55 V HA 0.549 4.669 4.120 -0.000 0.000 0.312 55 V C -2.348 173.256 176.094 -0.817 0.000 1.115 55 V CA -1.737 60.193 62.300 -0.616 0.000 0.998 55 V CB 1.693 33.319 31.823 -0.329 0.000 1.042 55 V HN 0.584 nan 8.190 nan 0.000 0.433 56 P HA 0.025 nan 4.420 nan 0.000 0.226 56 P C 0.421 177.586 177.300 -0.225 0.000 1.153 56 P CA 1.362 64.279 63.100 -0.306 0.000 0.777 56 P CB 0.275 31.890 31.700 -0.142 0.000 0.794 57 S N -3.346 112.223 115.700 -0.219 0.000 2.587 57 S HA 0.529 4.999 4.470 -0.000 0.000 0.269 57 S C 1.120 175.637 174.600 -0.137 0.000 1.154 57 S CA -0.200 57.914 58.200 -0.143 0.000 0.824 57 S CB 0.817 63.971 63.200 -0.076 0.000 1.118 57 S HN -0.026 nan 8.310 nan 0.000 0.462 58 G N 0.764 109.500 108.800 -0.107 0.000 2.422 58 G HA2 0.135 4.095 3.960 -0.000 0.000 0.218 58 G HA3 0.135 4.095 3.960 -0.000 0.000 0.218 58 G C 0.665 175.542 174.900 -0.039 0.000 1.140 58 G CA 1.088 46.134 45.100 -0.090 0.000 0.775 58 G HN 0.833 nan 8.290 nan 0.000 0.545 62 N N 0.937 119.662 118.700 0.042 0.000 2.142 62 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 62 N C 2.167 177.647 175.510 -0.050 0.000 1.023 62 N CA 1.247 54.315 53.050 0.030 0.000 0.852 62 N CB -0.106 38.458 38.487 0.127 0.000 0.998 62 N HN 0.254 nan 8.380 nan 0.000 0.424 63 Q N 0.581 120.373 119.800 -0.013 0.000 2.119 63 Q HA -0.051 4.289 4.340 -0.000 0.000 0.201 63 Q C 2.331 178.301 176.000 -0.050 0.000 0.972 63 Q CA 0.924 56.715 55.803 -0.020 0.000 0.847 63 Q CB -0.718 28.017 28.738 -0.005 0.000 0.903 63 Q HN 0.467 nan 8.270 nan 0.000 0.433 64 V N -2.065 117.807 119.914 -0.071 0.000 2.515 64 V HA -0.106 4.014 4.120 -0.000 0.000 0.250 64 V C 2.115 178.131 176.094 -0.130 0.000 1.058 64 V CA 1.727 63.962 62.300 -0.109 0.000 1.064 64 V CB -0.742 30.999 31.823 -0.137 0.000 0.675 64 V HN 0.063 nan 8.190 nan 0.000 0.461 65 S N 0.548 116.195 115.700 -0.089 0.000 2.368 65 S HA 0.136 4.606 4.470 -0.000 0.000 0.224 65 S C 1.129 175.735 174.600 0.009 0.000 1.029 65 S CA 1.216 59.414 58.200 -0.003 0.000 0.988 65 S CB -0.462 62.611 63.200 -0.212 0.000 0.838 65 S HN 0.563 nan 8.310 nan 0.000 0.462 69 H N 1.275 120.452 119.070 0.179 0.000 2.562 69 H HA 0.172 4.728 4.556 -0.000 0.000 0.267 69 H C 1.022 176.397 175.328 0.078 0.000 0.959 69 H CA 1.747 57.882 56.048 0.145 0.000 1.204 69 H CB 0.511 30.340 29.762 0.110 0.000 1.430 69 H HN 0.664 nan 8.280 nan 0.000 0.545 70 T N -1.909 112.747 114.554 0.169 0.000 2.910 70 T HA 0.601 4.951 4.350 -0.000 0.000 0.287 70 T C -0.120 174.620 174.700 0.067 0.000 1.050 70 T CA -0.976 61.187 62.100 0.104 0.000 1.011 70 T CB 3.134 72.052 68.868 0.084 0.000 1.195 70 T HN 0.008 nan 8.240 nan 0.000 0.540 71 Q N 0.051 119.883 119.800 0.053 0.000 2.399 71 Q HA 0.436 4.776 4.340 -0.000 0.000 0.276 71 Q C -0.433 175.586 176.000 0.032 0.000 1.098 71 Q CA -1.228 54.597 55.803 0.038 0.000 0.827 71 Q CB 2.464 31.224 28.738 0.036 0.000 1.386 71 Q HN 0.829 nan 8.270 nan 0.000 0.443 72 R N -0.385 120.130 120.500 0.024 0.000 2.583 72 R HA 0.205 4.545 4.340 -0.000 0.000 0.274 72 R C 0.607 176.922 176.300 0.025 0.000 0.998 72 R CA 1.104 57.216 56.100 0.021 0.000 1.081 72 R CB -0.260 30.048 30.300 0.014 0.000 0.940 72 R HN 0.869 nan 8.270 nan 0.000 0.413 73 G N 1.432 110.248 108.800 0.027 0.000 2.199 73 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.254 73 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.254 73 G C -0.409 174.515 174.900 0.041 0.000 0.982 73 G CA 0.307 45.426 45.100 0.032 0.000 0.632 73 G HN 0.733 nan 8.290 nan 0.000 0.529 74 D N 0.845 121.269 120.400 0.041 0.000 2.371 74 D HA 0.503 5.143 4.640 -0.000 0.000 0.242 74 D C 0.645 176.971 176.300 0.043 0.000 1.218 74 D CA 0.157 54.184 54.000 0.045 0.000 0.945 74 D CB 0.603 41.429 40.800 0.044 0.000 1.137 74 D HN 0.472 nan 8.370 nan 0.000 0.464 75 E N -0.319 119.907 120.200 0.043 0.000 2.195 75 E HA 0.467 4.817 4.350 -0.000 0.000 0.271 75 E C -1.038 175.578 176.600 0.027 0.000 0.923 75 E CA -0.844 55.581 56.400 0.043 0.000 0.790 75 E CB 2.173 31.915 29.700 0.070 0.000 1.155 75 E HN 0.021 nan 8.360 nan 0.000 0.402 76 V N 4.523 124.451 119.914 0.024 0.000 2.378 76 V HA 0.305 4.425 4.120 -0.000 0.000 0.288 76 V C -0.016 176.074 176.094 -0.007 0.000 1.016 76 V CA -0.593 61.712 62.300 0.008 0.000 0.840 76 V CB 1.117 32.954 31.823 0.023 0.000 0.994 76 V HN 0.612 nan 8.190 nan 0.000 0.431 77 I N 6.991 127.537 120.570 -0.040 0.000 2.471 77 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 77 I C -0.431 175.661 176.117 -0.042 0.000 1.079 77 I CA 0.089 61.345 61.300 -0.073 0.000 1.398 77 I CB 0.886 38.793 38.000 -0.156 0.000 1.403 77 I HN 0.511 nan 8.210 nan 0.000 0.530 78 L N 4.168 125.362 121.223 -0.049 0.000 2.568 78 L HA 0.577 4.916 4.340 -0.000 0.000 0.257 78 L C -0.466 176.404 176.870 -0.001 0.000 1.024 78 L CA -0.963 53.871 54.840 -0.009 0.000 0.854 78 L CB 0.665 42.730 42.059 0.009 0.000 1.460 78 L HN 0.305 nan 8.230 nan 0.000 0.409 79 E N 0.694 120.945 120.200 0.085 0.000 2.384 79 E HA 0.267 4.616 4.350 -0.000 0.000 0.266 79 E C 1.035 177.761 176.600 0.211 0.000 1.012 79 E CA 0.678 57.160 56.400 0.137 0.000 0.901 79 E CB 1.850 31.676 29.700 0.209 0.000 0.967 79 E HN 0.862 nan 8.360 nan 0.000 0.435 80 A N 4.739 127.682 122.820 0.206 0.000 2.032 80 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 80 A C 0.993 179.006 177.584 0.715 0.000 1.165 80 A CA 1.672 53.920 52.037 0.353 0.000 0.645 80 A CB 0.060 19.222 19.000 0.269 0.000 0.807 80 A HN 0.557 nan 8.150 nan 0.000 0.453 81 D N -0.358 120.377 120.400 0.557 0.000 2.593 81 D HA 0.142 4.782 4.640 -0.000 0.000 0.241 81 D C 0.199 176.762 176.300 0.438 0.000 1.257 81 D CA 0.442 54.715 54.000 0.456 0.000 0.828 81 D CB 0.235 41.174 40.800 0.232 0.000 1.049 81 D HN 0.489 nan 8.370 nan 0.000 0.490 82 S N -0.594 115.440 115.700 0.557 0.000 2.603 82 S HA 0.043 4.513 4.470 -0.000 0.000 0.268 82 S C 1.388 176.245 174.600 0.429 0.000 1.317 82 S CA -0.418 58.003 58.200 0.368 0.000 1.012 82 S CB 1.917 65.315 63.200 0.329 0.000 0.926 82 S HN 0.217 nan 8.310 nan 0.000 0.539 83 H N 1.477 120.662 119.070 0.191 0.000 2.353 83 H HA -0.054 4.502 4.556 -0.000 0.000 0.300 83 H C 1.665 177.169 175.328 0.294 0.000 1.090 83 H CA 2.263 58.443 56.048 0.219 0.000 1.327 83 H CB -0.113 29.685 29.762 0.059 0.000 1.383 83 H HN 0.726 nan 8.280 nan 0.000 0.508 84 I N -0.029 120.764 120.570 0.372 0.000 2.264 84 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 84 I C 2.390 178.677 176.117 0.282 0.000 1.111 84 I CA 1.063 62.541 61.300 0.298 0.000 1.382 84 I CB -0.405 37.747 38.000 0.254 0.000 1.060 84 I HN 0.149 nan 8.210 nan 0.000 0.418 85 F N 0.071 120.098 119.950 0.128 0.000 2.234 85 F HA -0.127 4.400 4.527 -0.000 0.000 0.296 85 F C 1.724 177.443 175.800 -0.135 0.000 1.089 85 F CA 1.184 59.178 58.000 -0.009 0.000 1.343 85 F CB -0.335 38.674 39.000 0.015 0.000 1.040 85 F HN -0.004 nan 8.300 nan 0.000 0.498 86 W N -2.528 118.750 121.300 -0.038 0.000 2.735 86 W HA 0.133 4.793 4.660 -0.000 0.000 0.264 86 W C 1.181 177.514 176.519 -0.311 0.000 1.233 86 W CA 0.382 57.592 57.345 -0.226 0.000 1.408 86 W CB -0.540 28.866 29.460 -0.090 0.000 1.038 86 W HN -0.139 nan 8.180 nan 0.000 0.603 87 Y N 0.116 120.317 120.300 -0.166 0.000 2.636 87 Y HA 0.234 4.784 4.550 -0.000 0.000 0.260 87 Y C 0.625 176.390 175.900 -0.225 0.000 1.177 87 Y CA 0.138 58.039 58.100 -0.333 0.000 1.209 87 Y CB 0.187 38.170 38.460 -0.794 0.000 1.166 87 Y HN -0.113 nan 8.280 nan 0.000 0.531 88 E N 0.240 120.445 120.200 0.008 0.000 2.651 88 E HA 0.188 4.538 4.350 -0.000 0.000 0.213 88 E C 0.285 176.903 176.600 0.030 0.000 1.028 88 E CA -0.060 56.386 56.400 0.077 0.000 1.183 88 E CB 0.566 30.355 29.700 0.147 0.000 1.188 88 E HN 0.186 nan 8.360 nan 0.000 0.444 89 V N -0.521 119.385 119.914 -0.013 0.000 3.669 89 V HA -0.351 3.769 4.120 -0.000 0.000 0.202 89 V C 1.204 177.277 176.094 -0.036 0.000 0.483 89 V CA 1.025 63.306 62.300 -0.031 0.000 1.003 89 V CB -2.663 29.155 31.823 -0.008 0.000 1.111 89 V HN 0.703 nan 8.190 nan 0.000 1.168 90 G N -1.660 107.113 108.800 -0.044 0.000 2.187 90 G HA2 0.017 3.977 3.960 -0.000 0.000 0.261 90 G HA3 0.017 3.977 3.960 -0.000 0.000 0.261 90 G C 0.604 175.501 174.900 -0.004 0.000 1.000 90 G CA 0.685 45.764 45.100 -0.035 0.000 0.718 90 G HN 2.424 nan 8.290 nan 0.000 0.519 94 V N 1.089 121.004 119.914 0.002 0.000 2.307 94 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 94 V C 2.390 178.483 176.094 -0.001 0.000 1.045 94 V CA 2.245 64.544 62.300 -0.002 0.000 1.024 94 V CB -0.711 31.108 31.823 -0.006 0.000 0.651 94 V HN 0.460 nan 8.190 nan 0.000 0.449 95 L N -0.185 121.038 121.223 0.000 0.000 2.095 95 L HA 0.007 4.347 4.340 -0.000 0.000 0.204 95 L C 2.261 179.130 176.870 -0.001 0.000 1.080 95 L CA 1.837 56.675 54.840 -0.003 0.000 0.759 95 L CB -0.836 41.219 42.059 -0.005 0.000 0.914 95 L HN 0.245 nan 8.230 nan 0.000 0.439 96 S N -1.311 114.393 115.700 0.006 0.000 2.523 96 S HA 0.319 4.789 4.470 -0.000 0.000 0.217 96 S C 1.289 175.898 174.600 0.014 0.000 0.996 96 S CA 0.392 58.598 58.200 0.010 0.000 0.921 96 S CB 0.464 63.675 63.200 0.018 0.000 0.829 96 S HN 0.503 nan 8.310 nan 0.000 0.495 97 G N 2.367 111.175 108.800 0.013 0.000 2.273 97 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.280 97 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.280 97 G C 0.219 175.131 174.900 0.020 0.000 1.047 97 G CA 0.544 45.652 45.100 0.014 0.000 0.869 97 G HN 0.853 nan 8.290 nan 0.000 0.502 101 H N 2.061 120.992 119.070 -0.231 0.000 2.645 101 H HA 0.408 4.964 4.556 -0.000 0.000 0.257 101 H C -2.609 172.564 175.328 -0.259 0.000 1.269 101 H CA -1.810 54.115 56.048 -0.205 0.000 1.409 101 H CB 1.223 30.900 29.762 -0.142 0.000 1.434 101 H HN 0.045 nan 8.280 nan 0.000 0.505 102 P HA 0.013 nan 4.420 nan 0.000 0.267 102 P C -0.652 176.657 177.300 0.015 0.000 1.205 102 P CA -0.042 62.924 63.100 -0.224 0.000 0.765 102 P CB 1.086 32.588 31.700 -0.330 0.000 0.828 103 V N 6.306 126.231 119.914 0.019 0.000 2.483 103 V HA 0.347 4.467 4.120 -0.000 0.000 0.297 103 V C -2.043 174.074 176.094 0.038 0.000 1.027 103 V CA -2.118 60.203 62.300 0.035 0.000 0.855 103 V CB 1.921 33.741 31.823 -0.004 0.000 0.995 103 V HN 0.535 nan 8.190 nan 0.000 0.424 104 P HA 0.260 nan 4.420 nan 0.000 0.268 104 P C -0.099 177.206 177.300 0.008 0.000 1.205 104 P CA 0.379 63.505 63.100 0.043 0.000 0.771 104 P CB 1.309 33.032 31.700 0.039 0.000 0.858 105 G N 1.808 110.600 108.800 -0.014 0.000 2.574 105 G HA2 0.523 4.483 3.960 -0.000 0.000 0.299 105 G HA3 0.523 4.483 3.960 -0.000 0.000 0.299 105 G C -1.299 173.547 174.900 -0.089 0.000 1.298 105 G CA -0.741 44.324 45.100 -0.058 0.000 0.952 105 G HN 0.187 nan 8.290 nan 0.000 0.477 106 K N 1.062 121.412 120.400 -0.084 0.000 2.266 106 K HA 0.329 4.649 4.320 -0.000 0.000 0.274 106 K C 0.328 176.859 176.600 -0.114 0.000 1.090 106 K CA -0.475 55.763 56.287 -0.081 0.000 0.925 106 K CB 0.290 32.760 32.500 -0.051 0.000 1.225 106 K HN 0.664 nan 8.250 nan 0.000 0.458 107 N N 2.273 120.877 118.700 -0.161 0.000 2.758 107 N HA -0.256 4.484 4.740 -0.000 0.000 0.248 107 N C 0.490 175.844 175.510 -0.261 0.000 1.076 107 N CA 0.209 53.151 53.050 -0.180 0.000 0.696 107 N CB -0.818 37.619 38.487 -0.083 0.000 0.979 107 N HN 0.908 nan 8.380 nan 0.000 0.550 108 G N -2.037 106.465 108.800 -0.497 0.000 2.225 108 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 108 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 108 G C 0.306 175.134 174.900 -0.120 0.000 0.988 108 G CA 0.630 45.488 45.100 -0.403 0.000 0.625 108 G HN 0.933 nan 8.290 nan 0.000 0.527 112 P HA -0.151 nan 4.420 nan 0.000 0.216 112 P C 0.810 178.087 177.300 -0.039 0.000 1.150 112 P CA 1.656 64.733 63.100 -0.040 0.000 0.843 112 P CB 0.244 31.921 31.700 -0.039 0.000 0.787 113 D N -1.625 118.755 120.400 -0.034 0.000 2.178 113 D HA -0.166 4.474 4.640 -0.000 0.000 0.202 113 D C 1.348 177.623 176.300 -0.042 0.000 0.974 113 D CA 1.069 55.050 54.000 -0.032 0.000 0.841 113 D CB -1.007 39.779 40.800 -0.023 0.000 0.953 113 D HN 0.069 nan 8.370 nan 0.000 0.478 114 D N 0.206 120.580 120.400 -0.043 0.000 2.149 114 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 114 D C 2.288 178.538 176.300 -0.082 0.000 0.972 114 D CA 0.572 54.542 54.000 -0.050 0.000 0.835 114 D CB -0.105 40.674 40.800 -0.035 0.000 0.966 114 D HN 0.174 nan 8.370 nan 0.000 0.476 115 V N 0.967 120.830 119.914 -0.086 0.000 2.343 115 V HA -0.233 3.886 4.120 -0.000 0.000 0.247 115 V C 2.573 178.574 176.094 -0.154 0.000 1.051 115 V CA 1.616 63.842 62.300 -0.122 0.000 1.036 115 V CB -0.418 31.350 31.823 -0.092 0.000 0.654 115 V HN 0.104 nan 8.190 nan 0.000 0.451 116 R N 0.430 120.863 120.500 -0.112 0.000 2.083 116 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 116 R C 2.337 178.550 176.300 -0.144 0.000 1.137 116 R CA 1.817 57.847 56.100 -0.118 0.000 0.951 116 R CB -0.218 30.054 30.300 -0.046 0.000 0.851 116 R HN 0.450 nan 8.270 nan 0.000 0.434 117 K N -0.430 119.903 120.400 -0.111 0.000 2.283 117 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 117 K C 1.852 178.360 176.600 -0.153 0.000 1.048 117 K CA 1.022 57.248 56.287 -0.102 0.000 0.948 117 K CB 0.048 32.511 32.500 -0.063 0.000 0.742 117 K HN 0.254 nan 8.250 nan 0.000 0.458 118 A N 1.338 124.015 122.820 -0.238 0.000 2.119 118 A HA 0.027 4.346 4.320 -0.000 0.000 0.216 118 A C 1.024 178.310 177.584 -0.498 0.000 1.152 118 A CA 0.219 51.970 52.037 -0.477 0.000 0.708 118 A CB -0.285 18.322 19.000 -0.655 0.000 0.805 118 A HN 0.125 nan 8.150 nan 0.000 0.460 119 I N 2.029 122.394 120.570 -0.341 0.000 2.598 119 I HA 0.037 4.207 4.170 -0.000 0.000 0.284 119 I C 0.181 176.176 176.117 -0.205 0.000 1.140 119 I CA -0.387 60.734 61.300 -0.299 0.000 1.420 119 I CB 0.404 38.158 38.000 -0.410 0.000 1.387 119 I HN 0.203 nan 8.210 nan 0.000 0.553 120 R N 6.605 127.024 120.500 -0.136 0.000 2.438 120 R HA 0.330 4.670 4.340 -0.000 0.000 0.287 120 R C -2.240 174.083 176.300 0.038 0.000 1.077 120 R CA -1.650 54.408 56.100 -0.071 0.000 1.034 120 R CB -0.164 30.134 30.300 -0.004 0.000 0.993 120 R HN 0.311 nan 8.270 nan 0.000 0.459 121 P HA 0.176 nan 4.420 nan 0.000 0.274 121 P C -0.284 177.165 177.300 0.248 0.000 1.237 121 P CA -0.302 62.908 63.100 0.184 0.000 0.793 121 P CB 0.484 32.322 31.700 0.230 0.000 0.977 122 R N 2.168 122.762 120.500 0.156 0.000 2.345 122 R HA 0.259 4.599 4.340 -0.000 0.000 0.331 122 R C 0.040 176.392 176.300 0.087 0.000 1.067 122 R CA -0.013 56.158 56.100 0.118 0.000 0.962 122 R CB -1.179 29.167 30.300 0.075 0.000 0.987 122 R HN 0.688 nan 8.270 nan 0.000 0.451 123 N N 2.386 121.117 118.700 0.052 0.000 2.367 123 N HA 0.147 4.887 4.740 -0.000 0.000 0.278 123 N C 0.368 175.777 175.510 -0.169 0.000 1.117 123 N CA -0.585 52.391 53.050 -0.122 0.000 0.867 123 N CB 1.902 40.156 38.487 -0.389 0.000 1.649 123 N HN 0.399 nan 8.380 nan 0.000 0.479 124 I N 2.335 122.794 120.570 -0.184 0.000 2.423 124 I HA -0.241 3.929 4.170 -0.000 0.000 0.254 124 I C 1.479 177.432 176.117 -0.274 0.000 1.151 124 I CA 1.253 62.426 61.300 -0.211 0.000 1.421 124 I CB -0.003 37.844 38.000 -0.255 0.000 1.079 124 I HN 0.547 nan 8.210 nan 0.000 0.431 125 H N -0.069 118.791 119.070 -0.350 0.000 2.502 125 H HA 0.030 4.586 4.556 -0.000 0.000 0.283 125 H C -0.102 175.186 175.328 -0.068 0.000 1.015 125 H CA 0.482 56.349 56.048 -0.302 0.000 1.298 125 H CB 0.038 29.504 29.762 -0.494 0.000 1.411 125 H HN 0.168 nan 8.280 nan 0.000 0.556 126 F N 1.981 122.003 119.950 0.120 0.000 2.450 126 F HA 0.368 4.894 4.527 -0.000 0.000 0.332 126 F C -1.785 174.043 175.800 0.047 0.000 1.093 126 F CA -3.914 54.131 58.000 0.075 0.000 1.003 126 F CB 0.480 39.522 39.000 0.069 0.000 1.151 126 F HN -0.119 nan 8.300 nan 0.000 0.474 127 P HA 0.202 nan 4.420 nan 0.000 0.274 127 P C -0.706 176.669 177.300 0.126 0.000 1.246 127 P CA -0.689 62.493 63.100 0.137 0.000 0.795 127 P CB 1.066 32.827 31.700 0.100 0.000 1.006 128 R N 0.270 120.822 120.500 0.086 0.000 2.308 128 R HA 0.259 4.599 4.340 -0.000 0.000 0.305 128 R C -0.482 175.845 176.300 0.045 0.000 1.053 128 R CA -0.219 55.922 56.100 0.069 0.000 0.957 128 R CB 0.085 30.419 30.300 0.057 0.000 1.022 128 R HN 0.361 nan 8.270 nan 0.000 0.461 129 T N 3.213 117.780 114.554 0.022 0.000 2.738 129 T HA 0.054 4.404 4.350 -0.000 0.000 0.293 129 T C 0.952 175.649 174.700 -0.006 0.000 0.913 129 T CA -0.059 62.034 62.100 -0.013 0.000 1.103 129 T CB 0.949 69.771 68.868 -0.076 0.000 0.880 129 T HN 0.761 nan 8.240 nan 0.000 0.526 130 S N 2.776 118.478 115.700 0.004 0.000 2.578 130 S HA 0.372 4.842 4.470 -0.000 0.000 0.228 130 S C -0.054 174.538 174.600 -0.013 0.000 1.022 130 S CA -0.539 57.668 58.200 0.012 0.000 0.967 130 S CB 0.061 63.286 63.200 0.041 0.000 0.914 130 S HN 0.431 nan 8.310 nan 0.000 0.515 131 L N 0.800 122.007 121.223 -0.027 0.000 2.472 131 L HA 0.681 5.021 4.340 -0.000 0.000 0.260 131 L C -2.070 174.770 176.870 -0.050 0.000 0.963 131 L CA -0.742 54.063 54.840 -0.057 0.000 0.829 131 L CB 1.989 44.035 42.059 -0.022 0.000 1.348 131 L HN 0.232 nan 8.230 nan 0.000 0.408 132 I N 4.030 124.565 120.570 -0.059 0.000 2.418 132 I HA 0.749 4.919 4.170 -0.000 0.000 0.287 132 I C -0.316 175.803 176.117 0.003 0.000 1.008 132 I CA -0.594 60.682 61.300 -0.040 0.000 1.104 132 I CB 1.954 39.922 38.000 -0.054 0.000 1.264 132 I HN 0.789 nan 8.210 nan 0.000 0.438 133 A N 7.810 130.652 122.820 0.038 0.000 2.330 133 A HA 0.884 5.204 4.320 -0.000 0.000 0.327 133 A C -0.718 176.906 177.584 0.066 0.000 1.155 133 A CA -0.455 51.640 52.037 0.097 0.000 0.803 133 A CB 0.846 19.944 19.000 0.164 0.000 1.208 133 A HN 0.672 nan 8.150 nan 0.000 0.477 134 I N 1.197 121.793 120.570 0.043 0.000 2.498 134 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 134 I C -0.153 175.975 176.117 0.018 0.000 1.032 134 I CA -0.283 61.035 61.300 0.030 0.000 1.073 134 I CB 2.211 40.212 38.000 0.003 0.000 1.251 134 I HN 0.799 nan 8.210 nan 0.000 0.426 135 E N 5.680 125.917 120.200 0.061 0.000 2.092 135 E HA 0.206 4.556 4.350 -0.000 0.000 0.271 135 E C -0.956 175.654 176.600 0.016 0.000 0.919 135 E CA -0.585 55.842 56.400 0.045 0.000 0.760 135 E CB 0.911 30.666 29.700 0.091 0.000 1.106 135 E HN 0.414 nan 8.360 nan 0.000 0.408 136 N N 2.962 121.623 118.700 -0.065 0.000 2.422 136 N HA 0.113 4.853 4.740 -0.000 0.000 0.266 136 N C -1.520 173.936 175.510 -0.090 0.000 1.007 136 N CA 0.408 53.386 53.050 -0.122 0.000 0.941 136 N CB 1.157 39.456 38.487 -0.315 0.000 1.115 136 N HN 0.661 nan 8.380 nan 0.000 0.492 137 T N 1.223 115.752 114.554 -0.042 0.000 2.058 137 T HA -0.200 4.150 4.350 -0.000 0.000 0.581 137 T C -0.880 173.837 174.700 0.028 0.000 0.892 137 T CA -0.296 61.800 62.100 -0.007 0.000 3.090 137 T CB -2.126 66.733 68.868 -0.015 0.000 1.855 137 T HN 0.693 nan 8.240 nan 0.000 0.478 138 H N 4.605 123.657 119.070 -0.029 0.000 2.742 138 H HA 0.305 4.861 4.556 -0.000 0.000 0.302 138 H C 1.179 176.501 175.328 -0.010 0.000 1.069 138 H CA 0.289 56.333 56.048 -0.007 0.000 1.446 138 H CB 1.348 31.110 29.762 -0.000 0.000 1.462 138 H HN 0.685 nan 8.280 nan 0.000 0.499 139 N N 4.496 123.035 118.700 -0.269 0.000 2.028 139 N HA -0.199 4.541 4.740 -0.000 0.000 0.194 139 N C 1.921 177.355 175.510 -0.126 0.000 1.050 139 N CA 1.506 54.453 53.050 -0.172 0.000 0.848 139 N CB -0.152 38.226 38.487 -0.182 0.000 1.038 139 N HN 0.575 nan 8.380 nan 0.000 0.423 140 R N 0.573 120.939 120.500 -0.223 0.000 2.117 140 R HA -0.055 4.285 4.340 -0.000 0.000 0.243 140 R C 2.015 178.373 176.300 0.096 0.000 1.143 140 R CA 1.978 58.046 56.100 -0.053 0.000 0.968 140 R CB -0.968 29.305 30.300 -0.045 0.000 0.863 140 R HN 0.477 nan 8.270 nan 0.000 0.444 141 S N -1.898 113.989 115.700 0.311 0.000 2.607 141 S HA 0.173 4.643 4.470 -0.000 0.000 0.224 141 S C 1.050 175.699 174.600 0.081 0.000 0.969 141 S CA 0.326 58.631 58.200 0.175 0.000 0.927 141 S CB 0.212 63.484 63.200 0.121 0.000 0.772 141 S HN 0.589 nan 8.310 nan 0.000 0.533 142 G N 0.139 108.978 108.800 0.064 0.000 2.181 142 G HA2 0.295 4.255 3.960 -0.000 0.000 0.152 142 G HA3 0.295 4.255 3.960 -0.000 0.000 0.152 142 G C 0.681 175.586 174.900 0.009 0.000 1.026 142 G CA -0.166 44.945 45.100 0.018 0.000 0.699 142 G HN 1.661 nan 8.290 nan 0.000 0.497 143 G N -0.607 108.204 108.800 0.019 0.000 2.295 143 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.287 143 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.287 143 G C 0.461 175.359 174.900 -0.002 0.000 1.055 143 G CA 0.668 45.769 45.100 0.001 0.000 0.922 143 G HN 0.858 nan 8.290 nan 0.000 0.503 144 R N -0.743 119.779 120.500 0.037 0.000 2.539 144 R HA 0.428 4.768 4.340 -0.000 0.000 0.275 144 R C 0.495 176.803 176.300 0.013 0.000 1.077 144 R CA -0.677 55.433 56.100 0.017 0.000 1.097 144 R CB 0.957 31.267 30.300 0.018 0.000 1.018 144 R HN 0.179 nan 8.270 nan 0.000 0.483 145 V N 3.417 123.329 119.914 -0.003 0.000 2.432 145 V HA 0.109 4.229 4.120 -0.000 0.000 0.271 145 V C 0.485 176.584 176.094 0.008 0.000 1.046 145 V CA -0.684 61.615 62.300 -0.001 0.000 0.945 145 V CB 1.423 33.258 31.823 0.020 0.000 0.992 145 V HN 0.373 nan 8.190 nan 0.000 0.471 146 V N 8.358 128.268 119.914 -0.008 0.000 2.455 146 V HA 0.201 4.320 4.120 -0.000 0.000 0.273 146 V C -1.973 174.163 176.094 0.070 0.000 1.045 146 V CA -1.472 60.833 62.300 0.008 0.000 0.976 146 V CB 1.011 32.825 31.823 -0.014 0.000 0.993 146 V HN 0.769 nan 8.190 nan 0.000 0.475 147 P HA 0.038 nan 4.420 nan 0.000 0.268 147 P C 0.672 178.051 177.300 0.132 0.000 1.205 147 P CA -0.275 62.881 63.100 0.093 0.000 0.771 147 P CB 0.648 32.369 31.700 0.035 0.000 0.858 148 L N 3.667 124.987 121.223 0.161 0.000 2.079 148 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 148 L C 1.999 178.865 176.870 -0.006 0.000 1.081 148 L CA 2.060 56.978 54.840 0.129 0.000 0.752 148 L CB -1.079 40.977 42.059 -0.004 0.000 0.896 148 L HN 0.325 nan 8.230 nan 0.000 0.433 149 E N -0.233 119.945 120.200 -0.036 0.000 2.153 149 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 149 E C 1.993 178.529 176.600 -0.107 0.000 0.988 149 E CA 1.525 57.867 56.400 -0.097 0.000 0.811 149 E CB -0.384 29.280 29.700 -0.060 0.000 0.746 149 E HN 0.677 nan 8.360 nan 0.000 0.466 150 N N -0.293 118.375 118.700 -0.053 0.000 2.106 150 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 150 N C 1.725 177.195 175.510 -0.066 0.000 1.029 150 N CA 1.868 54.889 53.050 -0.048 0.000 0.848 150 N CB -0.166 38.311 38.487 -0.017 0.000 1.007 150 N HN 0.233 nan 8.380 nan 0.000 0.423 151 I N 0.335 120.880 120.570 -0.041 0.000 2.286 151 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 151 I C 2.445 178.457 176.117 -0.176 0.000 1.115 151 I CA 0.965 62.248 61.300 -0.028 0.000 1.392 151 I CB -0.344 37.721 38.000 0.109 0.000 1.065 151 I HN 0.288 nan 8.210 nan 0.000 0.418 152 K N 1.445 121.583 120.400 -0.437 0.000 2.026 152 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 152 K C 1.953 178.327 176.600 -0.377 0.000 1.048 152 K CA 1.718 57.493 56.287 -0.854 0.000 0.929 152 K CB -0.033 31.880 32.500 -0.978 0.000 0.713 152 K HN 0.324 nan 8.250 nan 0.000 0.439 153 E N 0.404 120.467 120.200 -0.227 0.000 2.077 153 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 153 E C 2.080 178.631 176.600 -0.082 0.000 0.989 153 E CA 1.405 57.730 56.400 -0.126 0.000 0.800 153 E CB -0.096 29.549 29.700 -0.091 0.000 0.746 153 E HN 0.387 nan 8.360 nan 0.000 0.452 154 I N 0.648 121.172 120.570 -0.076 0.000 2.315 154 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 154 I C 2.743 178.846 176.117 -0.024 0.000 1.117 154 I CA 0.389 61.663 61.300 -0.043 0.000 1.404 154 I CB -0.249 37.729 38.000 -0.037 0.000 1.071 154 I HN 0.308 nan 8.210 nan 0.000 0.419 155 C N 0.802 120.086 119.300 -0.027 0.000 2.429 155 C HA -0.178 4.282 4.460 -0.000 0.000 0.277 155 C C 3.036 178.041 174.990 0.025 0.000 1.262 155 C CA 1.917 60.950 59.018 0.025 0.000 1.733 155 C CB -1.005 26.796 27.740 0.102 0.000 2.010 155 C HN 0.479 nan 8.230 nan 0.000 0.483 156 T N 1.277 115.828 114.554 -0.004 0.000 2.684 156 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 156 T C 1.638 176.350 174.700 0.020 0.000 1.036 156 T CA 2.049 64.151 62.100 0.004 0.000 1.148 156 T CB -0.309 68.547 68.868 -0.021 0.000 0.863 156 T HN 0.597 nan 8.240 nan 0.000 0.436 157 I N 1.193 121.780 120.570 0.028 0.000 2.179 157 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 157 I C 2.935 179.142 176.117 0.150 0.000 1.088 157 I CA 1.130 62.484 61.300 0.090 0.000 1.357 157 I CB -0.516 37.518 38.000 0.055 0.000 1.051 157 I HN 0.196 nan 8.210 nan 0.000 0.409 158 A N 0.979 123.843 122.820 0.073 0.000 1.883 158 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 158 A C 2.312 179.939 177.584 0.071 0.000 1.186 158 A CA 1.804 53.879 52.037 0.064 0.000 0.624 158 A CB -0.515 18.493 19.000 0.013 0.000 0.822 158 A HN 0.337 nan 8.150 nan 0.000 0.444 159 K N -0.248 120.178 120.400 0.044 0.000 2.063 159 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 159 K C 1.889 178.490 176.600 0.000 0.000 1.048 159 K CA 1.660 57.962 56.287 0.025 0.000 0.928 159 K CB -0.264 32.251 32.500 0.023 0.000 0.713 159 K HN 0.649 nan 8.250 nan 0.000 0.442 160 E N -0.047 120.136 120.200 -0.029 0.000 2.209 160 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 160 E C 1.522 177.965 176.600 -0.261 0.000 0.993 160 E CA 0.893 57.202 56.400 -0.152 0.000 0.819 160 E CB -0.033 29.536 29.700 -0.217 0.000 0.745 160 E HN 0.463 nan 8.360 nan 0.000 0.477 161 H N -1.036 118.030 119.070 -0.008 0.000 2.586 161 H HA 0.171 4.727 4.556 -0.000 0.000 0.273 161 H C 1.063 176.389 175.328 -0.003 0.000 0.997 161 H CA 0.634 56.678 56.048 -0.007 0.000 1.177 161 H CB 1.149 30.902 29.762 -0.015 0.000 1.471 161 H HN 0.276 nan 8.280 nan 0.000 0.538 162 G N 1.945 110.791 108.800 0.077 0.000 2.221 162 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.265 162 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.265 162 G C 0.084 175.014 174.900 0.050 0.000 1.041 162 G CA 0.189 45.320 45.100 0.052 0.000 0.807 162 G HN 0.328 nan 8.290 nan 0.000 0.502 163 I N 0.363 120.962 120.570 0.048 0.000 2.437 163 I HA 0.263 4.433 4.170 -0.000 0.000 0.298 163 I C 0.354 176.447 176.117 -0.040 0.000 0.984 163 I CA -1.089 60.215 61.300 0.007 0.000 1.214 163 I CB 1.048 39.047 38.000 -0.002 0.000 1.365 163 I HN 0.008 nan 8.210 nan 0.000 0.469 164 N N 4.362 123.003 118.700 -0.099 0.000 2.503 164 N HA 0.310 5.050 4.740 -0.000 0.000 0.267 164 N C -0.822 174.538 175.510 -0.249 0.000 1.214 164 N CA -0.161 52.746 53.050 -0.239 0.000 0.959 164 N CB 1.934 40.127 38.487 -0.490 0.000 1.142 164 N HN 0.186 nan 8.380 nan 0.000 0.455 165 V N 1.754 121.520 119.914 -0.248 0.000 2.531 165 V HA 0.201 4.321 4.120 -0.000 0.000 0.301 165 V C -0.222 175.810 176.094 -0.103 0.000 1.034 165 V CA -0.719 61.501 62.300 -0.132 0.000 0.865 165 V CB 1.652 33.445 31.823 -0.050 0.000 0.995 165 V HN 0.646 nan 8.190 nan 0.000 0.424 166 H N 5.534 124.528 119.070 -0.126 0.000 2.529 166 H HA 0.582 5.138 4.556 -0.000 0.000 0.348 166 H C -1.433 173.901 175.328 0.010 0.000 1.079 166 H CA -0.741 55.286 56.048 -0.035 0.000 1.198 166 H CB 1.853 31.644 29.762 0.048 0.000 1.521 166 H HN 0.562 nan 8.280 nan 0.000 0.514 167 I N 4.450 124.702 120.570 -0.531 0.000 2.321 167 I HA -0.007 4.162 4.170 -0.000 0.000 0.291 167 I C 0.102 175.885 176.117 -0.556 0.000 0.998 167 I CA -0.569 60.504 61.300 -0.379 0.000 1.227 167 I CB 1.222 39.115 38.000 -0.178 0.000 1.368 167 I HN 0.531 nan 8.210 nan 0.000 0.466 168 D N 6.393 126.630 120.400 -0.272 0.000 2.435 168 D HA 0.127 4.767 4.640 -0.000 0.000 0.230 168 D C 0.722 176.975 176.300 -0.078 0.000 1.215 168 D CA -0.166 53.774 54.000 -0.100 0.000 0.947 168 D CB 0.957 41.792 40.800 0.059 0.000 1.048 168 D HN 0.698 nan 8.370 nan 0.000 0.512 169 G N 2.634 111.393 108.800 -0.068 0.000 3.949 169 G HA2 0.352 4.312 3.960 -0.000 0.000 0.295 169 G HA3 0.352 4.312 3.960 -0.000 0.000 0.295 169 G C 1.254 176.194 174.900 0.066 0.000 1.286 169 G CA 0.181 45.269 45.100 -0.020 0.000 1.171 169 G HN 0.526 nan 8.290 nan 0.000 0.586 170 A N 1.224 124.061 122.820 0.028 0.000 1.927 170 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 170 A C 2.015 179.661 177.584 0.103 0.000 1.185 170 A CA 1.005 53.065 52.037 0.039 0.000 0.639 170 A CB -0.084 18.880 19.000 -0.061 0.000 0.820 170 A HN 0.400 nan 8.150 nan 0.000 0.451 171 R N -1.413 119.128 120.500 0.068 0.000 2.816 171 R HA 0.309 4.648 4.340 -0.000 0.000 0.382 171 R C 0.600 176.944 176.300 0.072 0.000 1.140 171 R CA -0.260 55.904 56.100 0.106 0.000 1.050 171 R CB 0.050 30.392 30.300 0.070 0.000 1.396 171 R HN 0.432 nan 8.270 nan 0.000 0.583 172 I N 0.099 120.688 120.570 0.031 0.000 2.493 172 I HA -0.161 4.009 4.170 -0.000 0.000 0.254 172 I C 1.143 177.162 176.117 -0.163 0.000 1.160 172 I CA 1.496 62.715 61.300 -0.134 0.000 1.445 172 I CB 0.014 37.914 38.000 -0.167 0.000 1.086 172 I HN 0.150 nan 8.210 nan 0.000 0.433 173 F N 0.465 120.466 119.950 0.086 0.000 2.325 173 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 173 F C 2.158 178.014 175.800 0.094 0.000 1.090 173 F CA 1.233 59.269 58.000 0.061 0.000 1.392 173 F CB -0.957 38.074 39.000 0.052 0.000 1.053 173 F HN 0.152 nan 8.300 nan 0.000 0.521 174 N N 0.159 119.026 118.700 0.278 0.000 2.142 174 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 174 N C 2.034 177.697 175.510 0.255 0.000 1.023 174 N CA 1.246 54.493 53.050 0.327 0.000 0.852 174 N CB -0.419 38.252 38.487 0.306 0.000 0.998 174 N HN 0.204 nan 8.380 nan 0.000 0.424 175 A N 0.135 123.021 122.820 0.111 0.000 1.883 175 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 175 A C 2.295 179.982 177.584 0.173 0.000 1.186 175 A CA 2.007 54.078 52.037 0.056 0.000 0.624 175 A CB -1.157 17.753 19.000 -0.149 0.000 0.822 175 A HN 0.307 nan 8.150 nan 0.000 0.444 176 S N -0.674 115.144 115.700 0.197 0.000 2.368 176 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 176 S C 1.911 176.616 174.600 0.176 0.000 1.030 176 S CA 1.466 59.804 58.200 0.231 0.000 0.999 176 S CB -0.417 62.870 63.200 0.145 0.000 0.844 176 S HN 0.370 nan 8.310 nan 0.000 0.459 177 I N 1.911 122.598 120.570 0.196 0.000 2.226 177 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 177 I C 2.761 178.993 176.117 0.191 0.000 1.100 177 I CA 1.358 62.756 61.300 0.162 0.000 1.374 177 I CB -1.804 36.259 38.000 0.105 0.000 1.057 177 I HN 0.389 nan 8.210 nan 0.000 0.413 178 A N 0.582 123.554 122.820 0.253 0.000 1.929 178 A HA -0.141 4.178 4.320 -0.000 0.000 0.216 178 A C 2.456 180.110 177.584 0.116 0.000 1.176 178 A CA 1.926 54.072 52.037 0.182 0.000 0.628 178 A CB -0.572 18.480 19.000 0.086 0.000 0.816 178 A HN 0.530 nan 8.150 nan 0.000 0.444 179 S N -2.402 113.373 115.700 0.125 0.000 2.486 179 S HA 0.372 4.842 4.470 -0.000 0.000 0.220 179 S C 1.522 176.159 174.600 0.061 0.000 1.011 179 S CA 1.183 59.443 58.200 0.100 0.000 0.921 179 S CB -0.106 63.187 63.200 0.154 0.000 0.785 179 S HN 1.901 nan 8.310 nan 0.000 0.517 180 G N 0.548 109.385 108.800 0.062 0.000 2.159 180 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.256 180 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.256 180 G C 0.005 174.892 174.900 -0.021 0.000 0.977 180 G CA 0.108 45.222 45.100 0.023 0.000 0.652 180 G HN 0.762 nan 8.290 nan 0.000 0.531 181 V N 1.992 121.881 119.914 -0.042 0.000 2.406 181 V HA 0.404 4.524 4.120 -0.000 0.000 0.272 181 V C -1.457 174.524 176.094 -0.188 0.000 1.043 181 V CA -1.545 60.637 62.300 -0.197 0.000 0.915 181 V CB 1.400 32.941 31.823 -0.470 0.000 0.988 181 V HN 0.097 nan 8.190 nan 0.000 0.466 182 P HA 0.026 nan 4.420 nan 0.000 0.268 182 P C 1.086 178.256 177.300 -0.218 0.000 1.205 182 P CA -0.062 62.942 63.100 -0.159 0.000 0.771 182 P CB 0.678 32.291 31.700 -0.146 0.000 0.858 183 V N 2.410 122.170 119.914 -0.258 0.000 2.594 183 V HA -0.295 3.825 4.120 -0.000 0.000 0.253 183 V C 1.752 177.679 176.094 -0.278 0.000 1.069 183 V CA 2.036 64.135 62.300 -0.335 0.000 1.082 183 V CB -1.562 29.616 31.823 -1.075 0.000 0.680 183 V HN 0.579 nan 8.190 nan 0.000 0.469 184 K N 0.103 120.327 120.400 -0.294 0.000 2.209 184 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 184 K C 1.877 178.397 176.600 -0.134 0.000 1.048 184 K CA 1.679 57.869 56.287 -0.160 0.000 0.940 184 K CB -0.358 32.061 32.500 -0.136 0.000 0.729 184 K HN 0.449 nan 8.250 nan 0.000 0.451 185 E N 0.743 120.828 120.200 -0.192 0.000 2.072 185 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 185 E C 1.963 178.470 176.600 -0.155 0.000 0.982 185 E CA 1.181 57.441 56.400 -0.234 0.000 0.803 185 E CB -0.398 29.131 29.700 -0.284 0.000 0.755 185 E HN 0.432 nan 8.360 nan 0.000 0.453 186 Y N 1.112 121.398 120.300 -0.023 0.000 2.181 186 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 186 Y C 2.438 178.366 175.900 0.047 0.000 1.146 186 Y CA 1.076 59.208 58.100 0.054 0.000 1.164 186 Y CB -0.832 37.635 38.460 0.012 0.000 0.982 186 Y HN 0.031 nan 8.280 nan 0.000 0.515 187 A N -0.062 122.871 122.820 0.190 0.000 2.015 187 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 187 A C 2.546 180.141 177.584 0.019 0.000 1.163 187 A CA 1.452 53.574 52.037 0.142 0.000 0.646 187 A CB -1.403 17.744 19.000 0.245 0.000 0.806 187 A HN 0.465 nan 8.150 nan 0.000 0.448 188 G N -2.028 106.699 108.800 -0.122 0.000 2.498 188 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.219 188 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.219 188 G C 0.846 175.540 174.900 -0.343 0.000 1.119 188 G CA 0.822 45.747 45.100 -0.292 0.000 0.766 188 G HN 0.566 nan 8.290 nan 0.000 0.552 189 Y N 0.479 120.796 120.300 0.029 0.000 2.708 189 Y HA 0.657 5.207 4.550 0.000 0.000 0.287 189 Y C 0.860 176.766 175.900 0.011 0.000 1.145 189 Y CA -0.752 57.359 58.100 0.019 0.000 1.249 189 Y CB 0.023 38.499 38.460 0.027 0.000 1.152 189 Y HN 0.277 nan 8.280 nan 0.000 0.532 190 A N -0.879 122.000 122.820 0.098 0.000 2.556 190 A HA 0.487 4.807 4.320 -0.000 0.000 0.294 190 A C 0.111 177.690 177.584 -0.008 0.000 1.091 190 A CA -0.604 51.456 52.037 0.039 0.000 0.704 190 A CB 1.161 20.178 19.000 0.028 0.000 1.300 190 A HN 0.149 nan 8.150 nan 0.000 0.406 191 D N 0.198 120.563 120.400 -0.058 0.000 2.240 191 D HA 0.067 4.707 4.640 -0.000 0.000 0.206 191 D C 0.636 176.836 176.300 -0.166 0.000 0.963 191 D CA 1.865 55.806 54.000 -0.099 0.000 0.863 191 D CB 0.356 41.075 40.800 -0.135 0.000 0.973 191 D HN 0.650 nan 8.370 nan 0.000 0.501 192 S N -0.308 115.326 115.700 -0.110 0.000 2.556 192 S HA 0.640 5.110 4.470 -0.000 0.000 0.271 192 S C -0.657 173.950 174.600 0.012 0.000 1.135 192 S CA -0.796 57.362 58.200 -0.069 0.000 0.858 192 S CB 2.713 65.818 63.200 -0.159 0.000 1.114 192 S HN -0.132 nan 8.310 nan 0.000 0.468 196 C N 3.297 122.682 119.300 0.142 0.000 2.401 196 C HA 0.603 5.063 4.460 -0.000 0.000 0.365 196 C C 1.439 176.531 174.990 0.169 0.000 1.250 196 C CA -0.363 58.677 59.018 0.037 0.000 2.131 196 C CB 0.919 28.680 27.740 0.034 0.000 2.445 196 C HN 0.939 nan 8.230 nan 0.000 0.550 197 L N 2.037 123.303 121.223 0.073 0.000 2.609 197 L HA 0.097 4.436 4.340 -0.000 0.000 0.230 197 L C 1.456 178.383 176.870 0.095 0.000 1.087 197 L CA 0.356 55.280 54.840 0.141 0.000 0.874 197 L CB -0.292 41.849 42.059 0.137 0.000 1.114 197 L HN 0.800 nan 8.230 nan 0.000 0.488 201 L N 0.941 122.212 121.223 0.080 0.000 2.610 201 L HA 0.141 4.481 4.340 -0.000 0.000 0.232 201 L C 1.526 178.420 176.870 0.041 0.000 1.149 201 L CA 0.408 55.276 54.840 0.047 0.000 0.872 201 L CB -0.216 41.880 42.059 0.061 0.000 0.992 201 L HN 0.389 nan 8.230 nan 0.000 0.447 202 C N -0.211 119.117 119.300 0.047 0.000 4.400 202 C HA -0.188 4.272 4.460 -0.000 0.000 0.275 202 C C 1.441 176.452 174.990 0.035 0.000 1.391 202 C CA -0.163 58.877 59.018 0.037 0.000 1.816 202 C CB -2.816 24.946 27.740 0.036 0.000 1.404 202 C HN 0.612 nan 8.230 nan 0.000 0.754 203 A N 0.668 123.516 122.820 0.047 0.000 2.351 203 A HA 0.560 4.880 4.320 -0.000 0.000 0.257 203 A C -0.475 177.135 177.584 0.045 0.000 1.087 203 A CA -0.319 51.749 52.037 0.052 0.000 0.798 203 A CB 0.351 19.398 19.000 0.078 0.000 1.033 203 A HN 0.276 nan 8.150 nan 0.000 0.488 204 P HA 0.036 nan 4.420 nan 0.000 0.217 204 P C -0.285 177.040 177.300 0.042 0.000 1.151 204 P CA 0.901 64.023 63.100 0.036 0.000 0.828 204 P CB 0.156 31.877 31.700 0.035 0.000 0.788 205 V N -2.085 117.872 119.914 0.073 0.000 2.932 205 V HA 0.723 4.843 4.120 -0.000 0.000 0.307 205 V C -0.098 176.069 176.094 0.121 0.000 1.147 205 V CA -0.156 62.189 62.300 0.075 0.000 0.951 205 V CB 1.531 33.408 31.823 0.090 0.000 1.031 205 V HN 0.352 nan 8.190 nan 0.000 0.426 206 G N 2.884 111.674 108.800 -0.016 0.000 2.617 206 G HA2 0.291 4.251 3.960 -0.000 0.000 0.686 206 G HA3 0.291 4.251 3.960 -0.000 0.000 0.686 206 G C -0.757 174.029 174.900 -0.190 0.000 1.214 206 G CA -0.129 44.861 45.100 -0.184 0.000 0.796 206 G HN 1.015 nan 8.290 nan 0.000 0.654 207 S N -1.602 113.858 115.700 -0.399 0.000 2.685 207 S HA 0.889 5.359 4.470 -0.000 0.000 0.282 207 S C -0.583 173.726 174.600 -0.486 0.000 1.159 207 S CA -0.438 57.530 58.200 -0.387 0.000 0.833 207 S CB 2.337 65.359 63.200 -0.297 0.000 1.151 207 S HN 1.494 nan 8.310 nan 0.000 0.485 208 V N 1.282 120.793 119.914 -0.673 0.000 2.841 208 V HA 0.607 4.727 4.120 -0.000 0.000 0.310 208 V C -1.074 174.818 176.094 -0.338 0.000 1.090 208 V CA -0.655 61.347 62.300 -0.497 0.000 0.930 208 V CB 2.041 33.540 31.823 -0.539 0.000 1.014 208 V HN 0.673 nan 8.190 nan 0.000 0.425 209 V N 4.146 124.003 119.914 -0.095 0.000 2.459 209 V HA 0.696 4.816 4.120 -0.000 0.000 0.295 209 V C -0.268 175.891 176.094 0.108 0.000 1.029 209 V CA -0.579 61.749 62.300 0.047 0.000 0.874 209 V CB 1.903 33.792 31.823 0.109 0.000 0.985 209 V HN 0.776 nan 8.190 nan 0.000 0.438 210 V N 1.710 121.691 119.914 0.112 0.000 2.864 210 V HA 1.151 5.271 4.120 -0.000 0.000 0.314 210 V C 0.146 176.343 176.094 0.172 0.000 1.073 210 V CA 0.135 62.506 62.300 0.119 0.000 0.956 210 V CB 1.309 33.136 31.823 0.008 0.000 1.023 210 V HN 1.251 nan 8.190 nan 0.000 0.435 211 G N 1.609 110.527 108.800 0.198 0.000 2.335 211 G HA2 0.370 4.330 3.960 -0.000 0.000 0.291 211 G HA3 0.370 4.330 3.960 -0.000 0.000 0.291 211 G C -1.843 173.175 174.900 0.196 0.000 1.261 211 G CA -0.620 44.585 45.100 0.174 0.000 0.871 211 G HN 0.735 nan 8.290 nan 0.000 0.491 212 D N 0.345 120.858 120.400 0.189 0.000 2.357 212 D HA 0.493 5.133 4.640 -0.000 0.000 0.242 212 D C 1.915 178.328 176.300 0.189 0.000 1.153 212 D CA 0.416 54.514 54.000 0.163 0.000 0.918 212 D CB 0.874 41.756 40.800 0.136 0.000 1.181 212 D HN 0.745 nan 8.370 nan 0.000 0.435 213 R N 1.891 122.464 120.500 0.123 0.000 2.094 213 R HA -0.190 4.149 4.340 -0.000 0.000 0.239 213 R C 1.445 177.793 176.300 0.080 0.000 1.137 213 R CA 2.448 58.603 56.100 0.091 0.000 0.943 213 R CB -1.677 28.662 30.300 0.064 0.000 0.850 213 R HN 0.809 nan 8.270 nan 0.000 0.433 214 D N -0.712 119.743 120.400 0.091 0.000 2.117 214 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 214 D C 1.906 178.248 176.300 0.071 0.000 0.987 214 D CA 1.432 55.474 54.000 0.070 0.000 0.829 214 D CB -0.663 40.183 40.800 0.077 0.000 0.961 214 D HN 0.500 nan 8.370 nan 0.000 0.460 215 F N 1.640 121.588 119.950 -0.003 0.000 2.102 215 F HA -0.112 4.414 4.527 -0.000 0.000 0.298 215 F C 2.220 177.986 175.800 -0.056 0.000 1.105 215 F CA 1.012 58.987 58.000 -0.041 0.000 1.239 215 F CB -0.166 38.818 39.000 -0.027 0.000 0.991 215 F HN -0.198 nan 8.300 nan 0.000 0.474 216 I N 0.840 121.324 120.570 -0.143 0.000 2.286 216 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 216 I C 2.415 178.398 176.117 -0.223 0.000 1.115 216 I CA 1.544 62.703 61.300 -0.235 0.000 1.392 216 I CB -1.404 36.603 38.000 0.011 0.000 1.065 216 I HN 0.388 nan 8.210 nan 0.000 0.418 217 E N 0.988 121.109 120.200 -0.131 0.000 2.077 217 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 217 E C 2.360 178.868 176.600 -0.154 0.000 0.989 217 E CA 1.024 57.361 56.400 -0.104 0.000 0.800 217 E CB 0.101 29.770 29.700 -0.052 0.000 0.746 217 E HN 0.377 nan 8.360 nan 0.000 0.452 218 R N -0.262 120.114 120.500 -0.208 0.000 2.092 218 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 218 R C 2.341 178.463 176.300 -0.297 0.000 1.119 218 R CA 0.960 56.928 56.100 -0.219 0.000 0.970 218 R CB -0.185 29.991 30.300 -0.207 0.000 0.864 218 R HN 0.146 nan 8.270 nan 0.000 0.440 219 A N 0.978 123.510 122.820 -0.481 0.000 1.969 219 A HA -0.152 4.167 4.320 -0.000 0.000 0.218 219 A C 2.102 179.530 177.584 -0.260 0.000 1.169 219 A CA 1.035 52.795 52.037 -0.463 0.000 0.635 219 A CB -0.367 18.212 19.000 -0.701 0.000 0.810 219 A HN 0.194 nan 8.150 nan 0.000 0.445 220 R N -0.179 120.195 120.500 -0.210 0.000 2.092 220 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 220 R C 2.212 178.446 176.300 -0.109 0.000 1.119 220 R CA 1.742 57.765 56.100 -0.128 0.000 0.970 220 R CB -0.210 30.034 30.300 -0.094 0.000 0.864 220 R HN 0.515 nan 8.270 nan 0.000 0.440 221 K N -0.262 120.068 120.400 -0.116 0.000 2.097 221 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 221 K C 1.842 178.388 176.600 -0.090 0.000 1.050 221 K CA 1.184 57.416 56.287 -0.092 0.000 0.938 221 K CB -0.045 32.404 32.500 -0.085 0.000 0.718 221 K HN 0.232 nan 8.250 nan 0.000 0.442 222 A N 1.433 124.185 122.820 -0.113 0.000 1.898 222 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 222 A C 2.102 179.633 177.584 -0.088 0.000 1.181 222 A CA 1.363 53.340 52.037 -0.100 0.000 0.620 222 A CB -0.518 18.407 19.000 -0.125 0.000 0.819 222 A HN 0.344 nan 8.150 nan 0.000 0.442 223 R N -0.244 120.197 120.500 -0.098 0.000 2.091 223 R HA -0.130 4.209 4.340 -0.000 0.000 0.238 223 R C 1.117 177.379 176.300 -0.062 0.000 1.136 223 R CA 1.587 57.638 56.100 -0.082 0.000 0.959 223 R CB -0.208 30.041 30.300 -0.085 0.000 0.856 223 R HN 0.350 nan 8.270 nan 0.000 0.437 227 G N 0.552 109.333 108.800 -0.032 0.000 2.138 227 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.193 227 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.193 227 G C 0.718 175.603 174.900 -0.025 0.000 0.998 227 G CA 0.165 45.250 45.100 -0.025 0.000 0.668 227 G HN 0.461 nan 8.290 nan 0.000 0.516 228 G N 0.080 108.858 108.800 -0.035 0.000 3.042 228 G HA2 0.511 4.471 3.960 -0.000 0.000 0.212 228 G HA3 0.511 4.471 3.960 -0.000 0.000 0.212 228 G C 1.008 175.898 174.900 -0.016 0.000 1.166 228 G CA 1.076 46.152 45.100 -0.039 0.000 0.767 228 G HN 1.107 nan 8.290 nan 0.000 0.546 232 Q N 2.251 122.072 119.800 0.035 0.000 3.179 232 Q HA 0.413 4.753 4.340 -0.000 0.000 0.328 232 Q C 0.613 176.617 176.000 0.006 0.000 1.336 232 Q CA 0.419 56.231 55.803 0.015 0.000 0.939 232 Q CB 0.190 28.932 28.738 0.007 0.000 1.658 232 Q HN 0.518 nan 8.270 nan 0.000 0.486 233 A N -0.055 122.772 122.820 0.012 0.000 2.248 233 A HA 0.003 4.323 4.320 -0.000 0.000 0.210 233 A C 1.972 179.491 177.584 -0.108 0.000 1.174 233 A CA 0.981 53.017 52.037 -0.003 0.000 0.750 233 A CB -0.357 18.685 19.000 0.069 0.000 0.780 233 A HN 0.598 nan 8.150 nan 0.000 0.478 234 G N -0.480 108.266 108.800 -0.090 0.000 2.470 234 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.220 234 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.220 234 G C 1.378 176.217 174.900 -0.101 0.000 1.121 234 G CA 1.134 46.165 45.100 -0.115 0.000 0.766 234 G HN 0.324 nan 8.290 nan 0.000 0.553 235 V N 0.754 120.631 119.914 -0.062 0.000 2.407 235 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 235 V C 2.842 178.907 176.094 -0.048 0.000 1.055 235 V CA 1.480 63.756 62.300 -0.040 0.000 1.049 235 V CB -0.312 31.503 31.823 -0.014 0.000 0.662 235 V HN 0.380 nan 8.190 nan 0.000 0.455 236 L N -0.125 121.060 121.223 -0.063 0.000 2.095 236 L HA 0.010 4.350 4.340 -0.000 0.000 0.204 236 L C 2.701 179.476 176.870 -0.158 0.000 1.080 236 L CA 1.234 56.047 54.840 -0.045 0.000 0.759 236 L CB -0.809 41.294 42.059 0.074 0.000 0.914 236 L HN 0.319 nan 8.230 nan 0.000 0.439 237 A N 0.366 122.975 122.820 -0.352 0.000 2.019 237 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 237 A C 2.534 180.015 177.584 -0.171 0.000 1.164 237 A CA 1.554 53.351 52.037 -0.400 0.000 0.644 237 A CB -0.529 18.192 19.000 -0.466 0.000 0.805 237 A HN 0.393 nan 8.150 nan 0.000 0.449 238 A N 0.003 122.755 122.820 -0.115 0.000 1.883 238 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 238 A C 2.487 180.050 177.584 -0.036 0.000 1.186 238 A CA 2.115 54.116 52.037 -0.061 0.000 0.624 238 A CB -0.967 18.006 19.000 -0.045 0.000 0.822 238 A HN 1.062 nan 8.150 nan 0.000 0.444 239 A N -0.690 122.114 122.820 -0.026 0.000 1.968 239 A HA 0.208 4.527 4.320 -0.000 0.000 0.217 239 A C 2.361 179.954 177.584 0.015 0.000 1.169 239 A CA 1.688 53.725 52.037 0.000 0.000 0.638 239 A CB -1.234 17.775 19.000 0.014 0.000 0.812 239 A HN 0.708 nan 8.150 nan 0.000 0.446 240 G N 0.204 109.010 108.800 0.011 0.000 2.418 240 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.217 240 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.217 240 G C 1.504 176.438 174.900 0.056 0.000 1.158 240 G CA 1.116 46.249 45.100 0.055 0.000 0.771 240 G HN 0.472 nan 8.290 nan 0.000 0.545 241 I N 0.441 121.022 120.570 0.018 0.000 2.226 241 I HA -0.143 4.026 4.170 -0.000 0.000 0.245 241 I C 2.623 178.751 176.117 0.017 0.000 1.100 241 I CA 0.867 62.182 61.300 0.025 0.000 1.374 241 I CB -0.152 37.850 38.000 0.002 0.000 1.057 241 I HN 0.157 nan 8.210 nan 0.000 0.413 242 I N 0.519 121.093 120.570 0.007 0.000 2.315 242 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 242 I C 2.779 178.891 176.117 -0.007 0.000 1.117 242 I CA 1.141 62.439 61.300 -0.002 0.000 1.404 242 I CB -0.449 37.549 38.000 -0.003 0.000 1.071 242 I HN 0.168 nan 8.210 nan 0.000 0.419 243 A N 0.840 123.666 122.820 0.010 0.000 1.858 243 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 243 A C 2.375 179.934 177.584 -0.042 0.000 1.190 243 A CA 1.458 53.497 52.037 0.004 0.000 0.617 243 A CB -0.901 18.129 19.000 0.050 0.000 0.827 243 A HN 0.401 nan 8.150 nan 0.000 0.443 244 L N -0.159 121.062 121.223 -0.003 0.000 2.093 244 L HA -0.144 4.195 4.340 -0.000 0.000 0.208 244 L C 2.820 179.613 176.870 -0.128 0.000 1.085 244 L CA 2.128 56.930 54.840 -0.063 0.000 0.755 244 L CB -0.342 41.784 42.059 0.112 0.000 0.904 244 L HN 0.712 nan 8.230 nan 0.000 0.435 245 T N -4.206 110.312 114.554 -0.060 0.000 3.051 245 T HA 0.082 4.432 4.350 -0.000 0.000 0.255 245 T C 0.897 175.559 174.700 -0.064 0.000 1.085 245 T CA -0.071 61.995 62.100 -0.056 0.000 1.109 245 T CB 0.357 69.213 68.868 -0.020 0.000 0.921 245 T HN 0.152 nan 8.240 nan 0.000 0.488 249 D N 1.918 122.269 120.400 -0.081 0.000 2.123 249 D HA -0.193 4.446 4.640 -0.000 0.000 0.196 249 D C 1.960 178.219 176.300 -0.070 0.000 0.992 249 D CA 2.027 55.991 54.000 -0.060 0.000 0.833 249 D CB -0.183 40.589 40.800 -0.048 0.000 0.954 249 D HN 0.704 nan 8.370 nan 0.000 0.455 250 R N 0.855 121.315 120.500 -0.068 0.000 2.357 250 R HA 0.039 4.379 4.340 -0.000 0.000 0.202 250 R C 2.085 178.327 176.300 -0.097 0.000 1.047 250 R CA 0.361 56.420 56.100 -0.068 0.000 1.034 250 R CB -0.583 29.689 30.300 -0.047 0.000 0.875 250 R HN 0.181 nan 8.270 nan 0.000 0.473 251 L N 0.875 122.020 121.223 -0.129 0.000 2.191 251 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 251 L C 3.114 179.724 176.870 -0.433 0.000 1.103 251 L CA 1.864 56.574 54.840 -0.217 0.000 0.769 251 L CB -0.802 41.142 42.059 -0.192 0.000 0.908 251 L HN 0.499 nan 8.230 nan 0.000 0.438 252 K N 0.497 120.708 120.400 -0.316 0.000 2.152 252 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 252 K C 1.778 178.304 176.600 -0.123 0.000 1.048 252 K CA 1.829 57.969 56.287 -0.246 0.000 0.933 252 K CB -0.775 31.665 32.500 -0.100 0.000 0.721 252 K HN 0.519 nan 8.250 nan 0.000 0.447 253 E N 0.433 120.576 120.200 -0.095 0.000 2.106 253 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 253 E C 1.714 178.305 176.600 -0.015 0.000 0.984 253 E CA 1.047 57.420 56.400 -0.046 0.000 0.806 253 E CB -0.029 29.643 29.700 -0.047 0.000 0.750 253 E HN 0.589 nan 8.360 nan 0.000 0.458 254 D N 0.047 120.435 120.400 -0.021 0.000 2.144 254 D HA -0.123 4.516 4.640 -0.000 0.000 0.200 254 D C 1.767 178.173 176.300 0.177 0.000 0.978 254 D CA 1.071 55.107 54.000 0.060 0.000 0.833 254 D CB -0.347 40.507 40.800 0.090 0.000 0.961 254 D HN 0.442 nan 8.370 nan 0.000 0.470 255 H N 0.774 119.864 119.070 0.033 0.000 2.357 255 H HA -0.021 4.535 4.556 -0.000 0.000 0.301 255 H C 1.948 177.300 175.328 0.040 0.000 1.082 255 H CA 0.746 56.817 56.048 0.037 0.000 1.342 255 H CB 0.254 30.040 29.762 0.038 0.000 1.389 255 H HN 0.231 nan 8.280 nan 0.000 0.511 256 E N 0.837 121.131 120.200 0.158 0.000 2.110 256 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 256 E C 1.773 178.440 176.600 0.111 0.000 0.988 256 E CA 0.946 57.408 56.400 0.103 0.000 0.804 256 E CB -0.105 29.621 29.700 0.043 0.000 0.745 256 E HN 0.529 nan 8.360 nan 0.000 0.458 257 N N 0.412 119.163 118.700 0.086 0.000 2.142 257 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 257 N C 1.880 177.474 175.510 0.140 0.000 1.023 257 N CA 0.748 53.856 53.050 0.097 0.000 0.852 257 N CB -0.056 38.454 38.487 0.040 0.000 0.998 257 N HN 0.089 nan 8.380 nan 0.000 0.424 258 A N 1.382 124.267 122.820 0.110 0.000 1.930 258 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 258 A C 2.089 179.711 177.584 0.065 0.000 1.175 258 A CA 1.077 53.160 52.037 0.076 0.000 0.627 258 A CB -0.435 18.602 19.000 0.061 0.000 0.815 258 A HN 0.205 nan 8.150 nan 0.000 0.443 259 R N -1.775 118.779 120.500 0.090 0.000 2.075 259 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 259 R C 1.924 178.279 176.300 0.091 0.000 1.126 259 R CA 1.692 57.835 56.100 0.071 0.000 0.963 259 R CB -0.453 29.897 30.300 0.084 0.000 0.858 259 R HN 0.450 nan 8.270 nan 0.000 0.435 260 F N 1.069 121.017 119.950 -0.005 0.000 2.102 260 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 260 F C 1.886 177.673 175.800 -0.021 0.000 1.105 260 F CA 1.462 59.457 58.000 -0.008 0.000 1.239 260 F CB -0.506 38.494 39.000 0.000 0.000 0.991 260 F HN 0.110 nan 8.300 nan 0.000 0.474 261 L N 0.835 122.100 121.223 0.070 0.000 2.012 261 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 261 L C 2.429 179.200 176.870 -0.165 0.000 1.073 261 L CA 2.281 57.087 54.840 -0.056 0.000 0.748 261 L CB -1.456 40.606 42.059 0.006 0.000 0.891 261 L HN 0.165 nan 8.230 nan 0.000 0.431 262 A N -0.553 122.198 122.820 -0.116 0.000 1.877 262 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 262 A C 2.280 179.776 177.584 -0.146 0.000 1.186 262 A CA 2.001 53.962 52.037 -0.128 0.000 0.620 262 A CB -0.961 17.992 19.000 -0.078 0.000 0.822 262 A HN 0.515 nan 8.150 nan 0.000 0.443 263 L N -0.681 120.451 121.223 -0.151 0.000 2.042 263 L HA -0.208 4.131 4.340 -0.000 0.000 0.210 263 L C 2.567 179.307 176.870 -0.217 0.000 1.076 263 L CA 1.450 56.193 54.840 -0.162 0.000 0.749 263 L CB -0.417 41.551 42.059 -0.153 0.000 0.893 263 L HN 0.255 nan 8.230 nan 0.000 0.432 264 K N 0.148 120.352 120.400 -0.327 0.000 2.097 264 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 264 K C 2.100 178.583 176.600 -0.195 0.000 1.050 264 K CA 1.122 57.224 56.287 -0.309 0.000 0.938 264 K CB -0.409 31.826 32.500 -0.443 0.000 0.718 264 K HN 0.311 nan 8.250 nan 0.000 0.442 265 L N 0.909 122.014 121.223 -0.197 0.000 2.083 265 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 265 L C 2.483 179.303 176.870 -0.083 0.000 1.083 265 L CA 1.030 55.785 54.840 -0.141 0.000 0.752 265 L CB -0.344 41.540 42.059 -0.293 0.000 0.899 265 L HN 0.065 nan 8.230 nan 0.000 0.433 266 K N 0.698 121.028 120.400 -0.117 0.000 2.057 266 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 266 K C 1.874 178.392 176.600 -0.137 0.000 1.050 266 K CA 1.454 57.678 56.287 -0.105 0.000 0.935 266 K CB -0.063 32.382 32.500 -0.091 0.000 0.715 266 K HN 0.270 nan 8.250 nan 0.000 0.439 267 E N -0.047 120.068 120.200 -0.142 0.000 2.110 267 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 267 E C 1.992 178.479 176.600 -0.189 0.000 0.988 267 E CA 1.396 57.713 56.400 -0.139 0.000 0.804 267 E CB -0.166 29.460 29.700 -0.123 0.000 0.745 267 E HN 0.348 nan 8.360 nan 0.000 0.458 268 I N -0.349 120.079 120.570 -0.237 0.000 2.286 268 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 268 I C 1.705 177.310 176.117 -0.853 0.000 1.115 268 I CA 1.232 62.289 61.300 -0.405 0.000 1.392 268 I CB -0.051 37.771 38.000 -0.296 0.000 1.065 268 I HN 0.318 nan 8.210 nan 0.000 0.418 269 G N -1.159 107.208 108.800 -0.723 0.000 2.198 269 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.156 269 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.156 269 G C -0.043 174.530 174.900 -0.544 0.000 1.012 269 G CA -0.736 43.947 45.100 -0.695 0.000 0.692 269 G HN 0.115 nan 8.290 nan 0.000 0.492 270 Y N 1.250 121.300 120.300 -0.417 0.000 2.357 270 Y HA 0.523 5.073 4.550 -0.000 0.000 0.340 270 Y C 1.366 177.219 175.900 -0.079 0.000 1.260 270 Y CA 0.607 58.630 58.100 -0.129 0.000 1.425 270 Y CB 1.375 39.746 38.460 -0.149 0.000 1.326 270 Y HN 0.079 nan 8.280 nan 0.000 0.580 271 S N 3.059 118.862 115.700 0.171 0.000 3.530 271 S HA 0.454 4.924 4.470 -0.000 0.000 0.279 271 S C -0.848 173.771 174.600 0.031 0.000 1.280 271 S CA -0.577 57.664 58.200 0.069 0.000 0.946 271 S CB -1.575 61.658 63.200 0.055 0.000 1.501 271 S HN 0.507 nan 8.310 nan 0.000 0.498 272 V N 2.117 122.033 119.914 0.003 0.000 3.102 272 V HA 0.719 4.839 4.120 -0.000 0.000 0.312 272 V C -0.911 175.162 176.094 -0.034 0.000 1.135 272 V CA -1.204 61.077 62.300 -0.031 0.000 1.022 272 V CB 2.266 34.047 31.823 -0.069 0.000 1.056 272 V HN 0.515 nan 8.190 nan 0.000 0.436 273 N N 2.389 121.067 118.700 -0.037 0.000 2.696 273 N HA 0.400 5.140 4.740 -0.000 0.000 0.246 273 N C -2.420 173.068 175.510 -0.037 0.000 1.057 273 N CA -1.289 51.741 53.050 -0.033 0.000 0.867 273 N CB 1.812 40.284 38.487 -0.026 0.000 1.141 273 N HN 0.471 nan 8.380 nan 0.000 0.517 274 P HA -0.186 nan 4.420 nan 0.000 0.217 274 P C 1.414 178.697 177.300 -0.028 0.000 1.148 274 P CA 1.176 64.252 63.100 -0.041 0.000 0.828 274 P CB 0.410 32.082 31.700 -0.046 0.000 0.783 275 E N -0.410 119.775 120.200 -0.025 0.000 2.268 275 E HA -0.189 4.160 4.350 -0.000 0.000 0.195 275 E C 0.645 177.233 176.600 -0.020 0.000 0.995 275 E CA 1.283 57.671 56.400 -0.019 0.000 0.836 275 E CB -0.882 28.808 29.700 -0.017 0.000 0.763 275 E HN 0.265 nan 8.360 nan 0.000 0.491 276 D N 0.854 121.240 120.400 -0.024 0.000 2.354 276 D HA 0.056 4.695 4.640 -0.000 0.000 0.209 276 D C 0.123 176.405 176.300 -0.030 0.000 1.015 276 D CA 0.160 54.146 54.000 -0.025 0.000 0.867 276 D CB 0.576 41.362 40.800 -0.024 0.000 0.933 276 D HN -0.003 nan 8.370 nan 0.000 0.520 277 V N 2.295 122.190 119.914 -0.033 0.000 2.356 277 V HA 0.106 4.226 4.120 -0.000 0.000 0.258 277 V C 1.131 177.193 176.094 -0.053 0.000 1.065 277 V CA 0.100 62.375 62.300 -0.042 0.000 0.935 277 V CB 1.139 32.942 31.823 -0.034 0.000 1.061 277 V HN -0.099 nan 8.190 nan 0.000 0.484 278 K N 2.169 122.517 120.400 -0.087 0.000 2.412 278 K HA 0.189 4.509 4.320 -0.000 0.000 0.202 278 K C 1.094 177.507 176.600 -0.311 0.000 1.102 278 K CA 0.623 56.839 56.287 -0.119 0.000 1.027 278 K CB 1.210 33.666 32.500 -0.074 0.000 0.931 278 K HN 0.802 nan 8.250 nan 0.000 0.557 279 T N -0.723 113.605 114.554 -0.375 0.000 2.405 279 T HA 0.256 4.606 4.350 -0.000 0.000 0.197 279 T C 0.301 174.784 174.700 -0.362 0.000 0.784 279 T CA -0.550 61.072 62.100 -0.797 0.000 1.262 279 T CB 0.214 68.834 68.868 -0.414 0.000 2.105 279 T HN 0.033 nan 8.240 nan 0.000 0.474 283 I N 4.997 125.545 120.570 -0.036 0.000 2.331 283 I HA 0.516 4.686 4.170 -0.000 0.000 0.292 283 I C -0.166 175.926 176.117 -0.040 0.000 0.998 283 I CA -0.344 60.938 61.300 -0.029 0.000 1.267 283 I CB 1.547 39.535 38.000 -0.020 0.000 1.386 283 I HN 0.555 nan 8.210 nan 0.000 0.476 284 L N 7.427 128.629 121.223 -0.035 0.000 2.333 284 L HA 0.510 4.849 4.340 -0.000 0.000 0.280 284 L C -0.225 176.638 176.870 -0.010 0.000 1.004 284 L CA -0.592 54.224 54.840 -0.039 0.000 0.820 284 L CB 0.930 42.941 42.059 -0.080 0.000 1.247 284 L HN 0.577 nan 8.230 nan 0.000 0.416 285 R N 2.068 122.566 120.500 -0.004 0.000 2.428 285 R HA 0.317 4.657 4.340 -0.000 0.000 0.294 285 R C 0.437 176.729 176.300 -0.012 0.000 1.000 285 R CA -0.174 55.921 56.100 -0.009 0.000 0.960 285 R CB 1.260 31.556 30.300 -0.006 0.000 1.076 285 R HN 0.692 nan 8.270 nan 0.000 0.475 286 T N -2.780 111.747 114.554 -0.046 0.000 3.206 286 T HA -0.048 4.302 4.350 -0.000 0.000 0.253 286 T C 1.044 175.705 174.700 -0.064 0.000 1.042 286 T CA -0.197 61.847 62.100 -0.092 0.000 0.931 286 T CB -0.147 68.637 68.868 -0.141 0.000 1.029 286 T HN 0.629 nan 8.240 nan 0.000 0.564 287 D N 3.126 123.507 120.400 -0.031 0.000 2.133 287 D HA -0.232 4.408 4.640 -0.000 0.000 0.195 287 D C 1.371 177.658 176.300 -0.023 0.000 0.997 287 D CA 1.351 55.337 54.000 -0.022 0.000 0.840 287 D CB -0.545 40.249 40.800 -0.010 0.000 0.947 287 D HN 0.613 nan 8.370 nan 0.000 0.452 288 N N 0.504 119.195 118.700 -0.015 0.000 2.276 288 N HA 0.055 4.795 4.740 -0.000 0.000 0.212 288 N C 0.016 175.488 175.510 -0.064 0.000 1.127 288 N CA -0.169 52.868 53.050 -0.022 0.000 0.834 288 N CB 0.055 38.551 38.487 0.015 0.000 1.014 288 N HN 0.282 nan 8.380 nan 0.000 0.491 289 L N 0.091 121.268 121.223 -0.078 0.000 2.334 289 L HA 0.397 4.737 4.340 -0.000 0.000 0.273 289 L C 0.911 177.742 176.870 -0.065 0.000 1.013 289 L CA -0.930 53.847 54.840 -0.106 0.000 0.816 289 L CB 1.777 43.715 42.059 -0.202 0.000 1.278 289 L HN -0.188 nan 8.230 nan 0.000 0.431 290 K N 1.746 122.144 120.400 -0.003 0.000 2.546 290 K HA 0.144 4.464 4.320 -0.000 0.000 0.198 290 K C -0.209 176.403 176.600 0.021 0.000 1.028 290 K CA 0.199 56.504 56.287 0.031 0.000 1.150 290 K CB -0.341 32.207 32.500 0.081 0.000 0.876 290 K HN 0.497 nan 8.250 nan 0.000 0.508 291 V N -1.275 118.593 119.914 -0.076 0.000 3.078 291 V HA 0.465 4.584 4.120 -0.000 0.000 0.311 291 V C -0.350 175.675 176.094 -0.116 0.000 1.138 291 V CA -1.611 60.615 62.300 -0.125 0.000 1.007 291 V CB 1.993 33.609 31.823 -0.344 0.000 1.045 291 V HN 0.134 nan 8.190 nan 0.000 0.432 292 N N 2.271 120.936 118.700 -0.058 0.000 2.418 292 N HA 0.527 5.266 4.740 -0.000 0.000 0.283 292 N C 1.183 176.658 175.510 -0.058 0.000 1.267 292 N CA 0.084 53.106 53.050 -0.046 0.000 0.975 292 N CB 1.116 39.609 38.487 0.010 0.000 1.167 292 N HN 1.051 nan 8.380 nan 0.000 0.581 293 A N -0.368 122.379 122.820 -0.121 0.000 1.892 293 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 293 A C 1.912 179.402 177.584 -0.156 0.000 1.188 293 A CA 1.506 53.446 52.037 -0.161 0.000 0.631 293 A CB -1.301 17.513 19.000 -0.311 0.000 0.822 293 A HN 0.789 nan 8.150 nan 0.000 0.447 294 H N -0.874 118.219 119.070 0.039 0.000 2.389 294 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 294 H C 2.445 177.782 175.328 0.016 0.000 1.081 294 H CA 1.310 57.373 56.048 0.026 0.000 1.345 294 H CB -0.792 28.979 29.762 0.015 0.000 1.393 294 H HN 0.523 nan 8.280 nan 0.000 0.520 295 G N 0.300 109.161 108.800 0.102 0.000 2.408 295 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 295 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 295 G C 1.551 176.442 174.900 -0.016 0.000 1.150 295 G CA 0.229 45.347 45.100 0.029 0.000 0.776 295 G HN 0.280 nan 8.290 nan 0.000 0.542 296 F N 1.302 121.125 119.950 -0.212 0.000 2.206 296 F HA 0.096 4.623 4.527 -0.000 0.000 0.298 296 F C 2.396 178.140 175.800 -0.092 0.000 1.090 296 F CA 0.069 57.927 58.000 -0.237 0.000 1.323 296 F CB -0.011 38.887 39.000 -0.171 0.000 1.028 296 F HN -0.024 nan 8.300 nan 0.000 0.492 297 I N 0.472 121.022 120.570 -0.033 0.000 2.226 297 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 297 I C 2.393 178.453 176.117 -0.095 0.000 1.100 297 I CA 1.603 62.851 61.300 -0.085 0.000 1.374 297 I CB -1.427 36.577 38.000 0.007 0.000 1.057 297 I HN 0.192 nan 8.210 nan 0.000 0.413 298 E N 1.590 121.768 120.200 -0.036 0.000 2.110 298 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 298 E C 2.158 178.737 176.600 -0.035 0.000 0.988 298 E CA 1.759 58.149 56.400 -0.017 0.000 0.804 298 E CB -0.191 29.522 29.700 0.021 0.000 0.745 298 E HN 0.365 nan 8.360 nan 0.000 0.458 299 A N 0.457 123.248 122.820 -0.048 0.000 1.930 299 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 299 A C 2.325 179.838 177.584 -0.119 0.000 1.175 299 A CA 1.265 53.309 52.037 0.011 0.000 0.627 299 A CB -0.648 18.465 19.000 0.189 0.000 0.815 299 A HN 0.349 nan 8.150 nan 0.000 0.443 300 L N -1.139 119.903 121.223 -0.303 0.000 2.056 300 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 300 L C 2.785 179.529 176.870 -0.209 0.000 1.078 300 L CA 1.728 56.344 54.840 -0.373 0.000 0.749 300 L CB -0.407 41.347 42.059 -0.508 0.000 0.901 300 L HN 0.466 nan 8.230 nan 0.000 0.433 301 R N 0.509 120.925 120.500 -0.140 0.000 2.081 301 R HA -0.232 4.108 4.340 -0.000 0.000 0.235 301 R C 2.085 178.349 176.300 -0.060 0.000 1.131 301 R CA 2.013 58.064 56.100 -0.080 0.000 0.960 301 R CB -0.250 30.022 30.300 -0.047 0.000 0.856 301 R HN 0.281 nan 8.270 nan 0.000 0.436 302 N N -0.061 118.610 118.700 -0.048 0.000 2.289 302 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 302 N C 1.217 176.706 175.510 -0.034 0.000 1.016 302 N CA 1.689 54.724 53.050 -0.024 0.000 0.872 302 N CB 0.012 38.500 38.487 0.002 0.000 0.973 302 N HN 0.336 nan 8.380 nan 0.000 0.433 303 S N -2.271 113.391 115.700 -0.063 0.000 2.556 303 S HA 0.329 4.799 4.470 -0.000 0.000 0.216 303 S C 1.247 175.802 174.600 -0.075 0.000 0.970 303 S CA 0.215 58.374 58.200 -0.068 0.000 0.912 303 S CB 0.151 63.295 63.200 -0.093 0.000 0.790 303 S HN 0.459 nan 8.310 nan 0.000 0.504 304 G N 0.082 108.837 108.800 -0.074 0.000 2.134 304 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.209 304 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.209 304 G C -0.206 174.650 174.900 -0.074 0.000 0.993 304 G CA -0.145 44.919 45.100 -0.059 0.000 0.669 304 G HN 0.707 nan 8.290 nan 0.000 0.519 305 V N 1.363 121.206 119.914 -0.119 0.000 2.540 305 V HA 0.689 4.809 4.120 -0.000 0.000 0.302 305 V C 0.373 176.406 176.094 -0.102 0.000 1.035 305 V CA -0.840 61.384 62.300 -0.128 0.000 0.873 305 V CB 1.888 33.556 31.823 -0.258 0.000 0.992 305 V HN 0.296 nan 8.190 nan 0.000 0.428 306 L N 4.385 125.584 121.223 -0.040 0.000 2.307 306 L HA 0.943 5.283 4.340 -0.000 0.000 0.284 306 L C 0.137 177.014 176.870 0.011 0.000 1.023 306 L CA -0.269 54.561 54.840 -0.016 0.000 0.810 306 L CB 1.622 43.686 42.059 0.009 0.000 1.231 306 L HN 0.806 nan 8.230 nan 0.000 0.423 307 A N 3.497 126.321 122.820 0.007 0.000 2.602 307 A HA 0.637 4.957 4.320 -0.000 0.000 0.290 307 A C -1.467 176.138 177.584 0.034 0.000 1.114 307 A CA -0.763 51.295 52.037 0.036 0.000 0.683 307 A CB 1.670 20.702 19.000 0.054 0.000 1.281 307 A HN 0.767 nan 8.150 nan 0.000 0.416 308 N N -0.167 118.560 118.700 0.045 0.000 2.361 308 N HA 0.591 5.331 4.740 -0.000 0.000 0.302 308 N C -0.409 175.126 175.510 0.042 0.000 1.074 308 N CA -0.506 52.574 53.050 0.050 0.000 0.850 308 N CB 2.055 40.575 38.487 0.056 0.000 1.228 308 N HN 0.880 nan 8.380 nan 0.000 0.491 309 A N 0.948 123.791 122.820 0.039 0.000 2.328 309 A HA 0.320 4.640 4.320 -0.000 0.000 0.284 309 A C 0.998 178.594 177.584 0.019 0.000 1.160 309 A CA -0.537 51.488 52.037 -0.020 0.000 0.818 309 A CB 0.253 19.166 19.000 -0.145 0.000 1.087 309 A HN 0.620 nan 8.150 nan 0.000 0.504 310 V N 0.357 120.268 119.914 -0.004 0.000 3.578 310 V HA 0.411 4.531 4.120 -0.000 0.000 0.290 310 V C 0.475 176.562 176.094 -0.013 0.000 1.376 310 V CA 0.933 63.244 62.300 0.019 0.000 1.083 310 V CB -1.540 30.284 31.823 0.001 0.000 0.911 310 V HN 1.394 nan 8.190 nan 0.000 0.433 311 S N -1.014 114.661 115.700 -0.041 0.000 2.683 311 S HA 0.374 4.844 4.470 -0.000 0.000 0.269 311 S C -0.487 174.060 174.600 -0.087 0.000 1.165 311 S CA 0.158 58.335 58.200 -0.039 0.000 0.840 311 S CB 1.050 64.220 63.200 -0.050 0.000 1.169 311 S HN 0.056 nan 8.310 nan 0.000 0.490 312 D N 0.917 121.299 120.400 -0.031 0.000 2.355 312 D HA 0.147 4.787 4.640 -0.000 0.000 0.218 312 D C 1.346 177.592 176.300 -0.091 0.000 1.004 312 D CA 1.487 55.459 54.000 -0.048 0.000 0.880 312 D CB 0.146 40.990 40.800 0.073 0.000 0.911 312 D HN 0.726 nan 8.370 nan 0.000 0.528 313 T N -3.588 110.922 114.554 -0.074 0.000 3.087 313 T HA 0.278 4.628 4.350 -0.000 0.000 0.283 313 T C 0.328 174.995 174.700 -0.055 0.000 0.956 313 T CA -0.500 61.564 62.100 -0.060 0.000 0.894 313 T CB 0.550 69.397 68.868 -0.034 0.000 1.160 313 T HN -0.128 nan 8.240 nan 0.000 0.532 314 E N 0.687 120.849 120.200 -0.064 0.000 2.293 314 E HA 0.703 5.053 4.350 -0.000 0.000 0.270 314 E C -1.337 175.244 176.600 -0.032 0.000 0.879 314 E CA -0.820 55.556 56.400 -0.040 0.000 0.756 314 E CB 2.681 32.360 29.700 -0.035 0.000 1.208 314 E HN 0.280 nan 8.360 nan 0.000 0.428 315 I N 1.559 122.131 120.570 0.004 0.000 2.646 315 I HA 0.440 4.610 4.170 -0.000 0.000 0.299 315 I C -0.428 175.703 176.117 0.024 0.000 1.036 315 I CA -0.859 60.460 61.300 0.032 0.000 1.074 315 I CB 2.098 40.165 38.000 0.111 0.000 1.258 315 I HN 0.251 nan 8.210 nan 0.000 0.430 316 R N 6.142 126.658 120.500 0.026 0.000 2.445 316 R HA 0.692 5.032 4.340 -0.000 0.000 0.308 316 R C -1.849 174.473 176.300 0.037 0.000 0.961 316 R CA -0.583 55.527 56.100 0.018 0.000 0.862 316 R CB 1.216 31.520 30.300 0.006 0.000 1.144 316 R HN 0.595 nan 8.270 nan 0.000 0.447 317 L N 4.854 126.095 121.223 0.030 0.000 2.333 317 L HA 0.542 4.882 4.340 -0.000 0.000 0.280 317 L C -0.868 176.034 176.870 0.053 0.000 1.004 317 L CA -1.132 53.740 54.840 0.053 0.000 0.820 317 L CB 2.042 44.121 42.059 0.032 0.000 1.247 317 L HN 0.339 nan 8.230 nan 0.000 0.416 318 V N 1.127 121.093 119.914 0.088 0.000 2.487 318 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 318 V C 0.279 176.473 176.094 0.167 0.000 1.028 318 V CA -0.600 61.768 62.300 0.113 0.000 0.860 318 V CB 2.066 33.957 31.823 0.113 0.000 0.991 318 V HN 0.871 nan 8.190 nan 0.000 0.427 319 T N 1.494 116.125 114.554 0.128 0.000 2.934 319 T HA 0.827 5.177 4.350 -0.000 0.000 0.283 319 T C -0.508 174.264 174.700 0.121 0.000 1.005 319 T CA -0.457 61.672 62.100 0.048 0.000 1.041 319 T CB 1.647 70.532 68.868 0.029 0.000 1.042 319 T HN 1.016 nan 8.240 nan 0.000 0.505 320 H N -0.831 118.271 119.070 0.053 0.000 2.887 320 H HA 0.374 4.930 4.556 -0.000 0.000 0.290 320 H C 0.499 175.845 175.328 0.030 0.000 1.429 320 H CA -0.910 55.165 56.048 0.044 0.000 1.137 320 H CB 0.890 30.676 29.762 0.040 0.000 1.824 320 H HN 0.605 nan 8.280 nan 0.000 0.520 321 K N -0.390 120.103 120.400 0.155 0.000 2.113 321 K HA -0.147 4.172 4.320 -0.000 0.000 0.208 321 K C 0.129 176.762 176.600 0.056 0.000 1.047 321 K CA 2.002 58.335 56.287 0.077 0.000 0.928 321 K CB -0.182 32.372 32.500 0.090 0.000 0.716 321 K HN 0.419 nan 8.250 nan 0.000 0.446 322 D N 0.930 121.449 120.400 0.199 0.000 2.319 322 D HA -0.011 4.629 4.640 -0.000 0.000 0.230 322 D C -0.173 176.094 176.300 -0.055 0.000 1.094 322 D CA 0.316 54.392 54.000 0.126 0.000 0.856 322 D CB 0.405 41.368 40.800 0.271 0.000 0.915 322 D HN 0.063 nan 8.370 nan 0.000 0.517 323 V N -0.477 119.262 119.914 -0.292 0.000 2.349 323 V HA 0.460 4.580 4.120 -0.000 0.000 0.284 323 V C 0.354 176.364 176.094 -0.139 0.000 1.014 323 V CA -1.086 61.074 62.300 -0.233 0.000 0.826 323 V CB 1.187 32.794 31.823 -0.360 0.000 1.009 323 V HN -0.022 nan 8.190 nan 0.000 0.431 324 S N 3.904 119.562 115.700 -0.070 0.000 2.645 324 S HA 0.483 4.953 4.470 -0.000 0.000 0.266 324 S C 1.039 175.613 174.600 -0.043 0.000 1.258 324 S CA -0.065 58.104 58.200 -0.052 0.000 0.990 324 S CB 1.687 64.866 63.200 -0.035 0.000 0.967 324 S HN 0.856 nan 8.310 nan 0.000 0.556 325 R N 1.335 121.801 120.500 -0.058 0.000 2.105 325 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 325 R C 1.861 178.140 176.300 -0.036 0.000 1.135 325 R CA 2.155 58.208 56.100 -0.077 0.000 0.967 325 R CB -1.502 28.706 30.300 -0.154 0.000 0.861 325 R HN 0.821 nan 8.270 nan 0.000 0.442 326 N N 0.254 118.937 118.700 -0.028 0.000 2.166 326 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 326 N C 0.910 176.434 175.510 0.022 0.000 1.019 326 N CA 1.681 54.730 53.050 -0.001 0.000 0.856 326 N CB -0.176 38.308 38.487 -0.006 0.000 0.993 326 N HN 0.279 nan 8.380 nan 0.000 0.426 327 D N 0.010 120.418 120.400 0.013 0.000 2.144 327 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 327 D C 1.837 178.170 176.300 0.055 0.000 0.978 327 D CA 0.578 54.592 54.000 0.023 0.000 0.833 327 D CB -0.087 40.714 40.800 0.002 0.000 0.961 327 D HN 0.290 nan 8.370 nan 0.000 0.470 328 I N 1.415 122.026 120.570 0.068 0.000 2.226 328 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 328 I C 2.169 178.393 176.117 0.179 0.000 1.100 328 I CA 1.117 62.495 61.300 0.131 0.000 1.374 328 I CB -0.941 37.155 38.000 0.160 0.000 1.057 328 I HN 0.085 nan 8.210 nan 0.000 0.413 329 E N 0.408 120.709 120.200 0.168 0.000 2.077 329 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 329 E C 2.098 178.779 176.600 0.136 0.000 0.989 329 E CA 1.235 57.746 56.400 0.184 0.000 0.800 329 E CB -0.104 29.681 29.700 0.142 0.000 0.746 329 E HN 0.500 nan 8.360 nan 0.000 0.452 330 E N 0.544 120.803 120.200 0.098 0.000 2.051 330 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 330 E C 2.056 178.703 176.600 0.080 0.000 0.991 330 E CA 0.959 57.402 56.400 0.072 0.000 0.799 330 E CB -0.053 29.673 29.700 0.044 0.000 0.748 330 E HN 0.222 nan 8.360 nan 0.000 0.449 331 A N 1.011 123.893 122.820 0.103 0.000 1.902 331 A HA -0.157 4.162 4.320 -0.000 0.000 0.217 331 A C 2.199 179.946 177.584 0.272 0.000 1.181 331 A CA 1.111 53.218 52.037 0.117 0.000 0.623 331 A CB -0.674 18.442 19.000 0.192 0.000 0.818 331 A HN 0.312 nan 8.150 nan 0.000 0.443 332 L N -0.476 120.928 121.223 0.300 0.000 2.046 332 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 332 L C 2.321 179.342 176.870 0.252 0.000 1.077 332 L CA 1.778 56.802 54.840 0.308 0.000 0.747 332 L CB -0.651 41.508 42.059 0.166 0.000 0.896 332 L HN 0.518 nan 8.230 nan 0.000 0.432 333 N N -0.119 118.681 118.700 0.168 0.000 2.223 333 N HA -0.163 4.577 4.740 -0.000 0.000 0.185 333 N C 1.882 177.470 175.510 0.130 0.000 1.016 333 N CA 0.968 54.096 53.050 0.130 0.000 0.863 333 N CB -0.016 38.525 38.487 0.091 0.000 0.983 333 N HN 0.301 nan 8.380 nan 0.000 0.429 334 I N -0.114 120.513 120.570 0.096 0.000 2.286 334 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 334 I C 1.418 177.600 176.117 0.108 0.000 1.104 334 I CA 0.835 62.154 61.300 0.032 0.000 1.397 334 I CB -0.154 37.786 38.000 -0.099 0.000 1.072 334 I HN 0.035 nan 8.210 nan 0.000 0.417 335 F N 1.380 121.430 119.950 0.167 0.000 2.161 335 F HA -0.263 4.263 4.527 -0.000 0.000 0.300 335 F C 2.567 178.649 175.800 0.470 0.000 1.089 335 F CA 1.891 60.075 58.000 0.306 0.000 1.282 335 F CB -0.483 38.618 39.000 0.170 0.000 1.010 335 F HN 0.146 nan 8.300 nan 0.000 0.485 336 E N 0.706 121.188 120.200 0.470 0.000 2.051 336 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 336 E C 2.513 179.299 176.600 0.310 0.000 0.991 336 E CA 1.930 58.533 56.400 0.338 0.000 0.799 336 E CB -0.093 29.724 29.700 0.196 0.000 0.748 336 E HN 0.318 nan 8.360 nan 0.000 0.449 337 K N 0.971 121.509 120.400 0.231 0.000 2.057 337 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 337 K C 2.088 178.791 176.600 0.172 0.000 1.050 337 K CA 1.473 57.853 56.287 0.154 0.000 0.935 337 K CB -1.074 31.480 32.500 0.090 0.000 0.715 337 K HN 0.199 nan 8.250 nan 0.000 0.439 338 L N -1.147 120.248 121.223 0.285 0.000 2.141 338 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 338 L C 2.586 179.730 176.870 0.456 0.000 1.094 338 L CA 1.080 56.147 54.840 0.378 0.000 0.763 338 L CB -0.336 42.096 42.059 0.621 0.000 0.908 338 L HN 0.431 nan 8.230 nan 0.000 0.437 339 F N 1.334 121.479 119.950 0.325 0.000 2.095 339 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 339 F C 2.905 178.701 175.800 -0.007 0.000 1.104 339 F CA 2.128 60.157 58.000 0.047 0.000 1.232 339 F CB -0.600 38.277 39.000 -0.205 0.000 0.987 339 F HN -0.048 nan 8.300 nan 0.000 0.475 340 R N 0.823 121.350 120.500 0.045 0.000 2.091 340 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 340 R C 2.270 178.461 176.300 -0.183 0.000 1.136 340 R CA 2.051 58.104 56.100 -0.078 0.000 0.959 340 R CB -1.576 28.726 30.300 0.003 0.000 0.856 340 R HN 0.551 nan 8.270 nan 0.000 0.437 341 K N -1.330 118.934 120.400 -0.226 0.000 2.097 341 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 341 K C 1.043 177.324 176.600 -0.532 0.000 1.050 341 K CA 1.684 57.705 56.287 -0.443 0.000 0.938 341 K CB -0.059 32.029 32.500 -0.687 0.000 0.718 341 K HN 0.432 nan 8.250 nan 0.000 0.442 342 F N 0.711 120.624 119.950 -0.061 0.000 2.678 342 F HA 0.181 4.708 4.527 -0.000 0.000 0.305 342 F C 0.970 176.615 175.800 -0.258 0.000 1.090 342 F CA -0.461 57.479 58.000 -0.099 0.000 1.272 342 F CB 0.301 39.298 39.000 -0.004 0.000 1.060 342 F HN -0.035 nan 8.300 nan 0.000 0.576 343 S N 0.000 115.505 115.700 -0.325 0.000 2.498 343 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 343 S CA 0.000 57.894 58.200 -0.511 0.000 1.107 343 S CB 0.000 62.492 63.200 -1.180 0.000 0.593 343 S HN 0.000 nan 8.310 nan 0.000 0.517