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 2d1y_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLFAGKGVLV TGGARGIGRA IAQAFAREGA LVALCDLRPE GKEVAEAIGG DATA SEQUENCE AFFQVDLEDE RERVRFVEEA AYALGRVDVL VNNAAIAAPG SALTVRLPEW DATA SEQUENCE RRVLEVNLTA PMHLSALAAR EMRKVGGGAI VNVASVQGLF AEQENAAYNA DATA SEQUENCE SKGGLVNLTR SLALDLAPLR IRVNAVAPGA IATEAVLEAI XXXXXXXRTR DATA SEQUENCE RDWEDLHALR RLGKPEEVAE AVLFLASEKA SFITGAILPV DGGMTASFM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.886 174.900 -0.024 0.000 0.946 2 G CA 0.000 45.117 45.100 0.029 0.000 0.502 3 L N -0.310 120.865 121.223 -0.080 0.000 2.261 3 L HA 0.126 4.466 4.340 0.000 0.000 0.216 3 L C 1.495 177.999 176.870 -0.611 0.000 1.114 3 L CA 1.350 55.981 54.840 -0.349 0.000 0.777 3 L CB -0.234 41.560 42.059 -0.442 0.000 0.910 3 L HN 0.280 nan 8.230 nan 0.000 0.440 4 F N -0.724 119.279 119.950 0.089 0.000 2.791 4 F HA 0.374 4.901 4.527 0.000 0.000 0.316 4 F C 1.027 176.877 175.800 0.084 0.000 1.134 4 F CA -0.878 57.192 58.000 0.117 0.000 1.222 4 F CB -0.176 38.966 39.000 0.236 0.000 1.034 4 F HN -0.200 nan 8.300 nan 0.000 0.516 5 A N 0.416 123.323 122.820 0.145 0.000 2.561 5 A HA 0.382 4.702 4.320 0.000 0.000 0.251 5 A C 1.621 179.260 177.584 0.091 0.000 1.062 5 A CA 1.055 53.155 52.037 0.105 0.000 0.761 5 A CB -0.741 18.292 19.000 0.055 0.000 0.986 5 A HN 1.167 nan 8.150 nan 0.000 0.510 6 G N 1.865 110.717 108.800 0.086 0.000 2.184 6 G HA2 -0.235 3.725 3.960 0.000 0.000 0.264 6 G HA3 -0.235 3.725 3.960 0.000 0.000 0.264 6 G C 0.288 175.227 174.900 0.065 0.000 0.975 6 G CA 0.701 45.837 45.100 0.060 0.000 0.642 6 G HN 0.745 nan 8.290 nan 0.000 0.536 7 K N 0.936 121.403 120.400 0.111 0.000 2.205 7 K HA 0.539 4.859 4.320 0.000 0.000 0.279 7 K C 0.740 177.368 176.600 0.047 0.000 1.027 7 K CA 0.145 56.496 56.287 0.108 0.000 0.932 7 K CB 1.268 33.908 32.500 0.234 0.000 1.032 7 K HN 0.369 nan 8.250 nan 0.000 0.466 8 G N 1.099 109.897 108.800 -0.004 0.000 2.333 8 G HA2 0.429 4.389 3.960 0.000 0.000 0.290 8 G HA3 0.429 4.389 3.960 0.000 0.000 0.290 8 G C -0.678 174.147 174.900 -0.126 0.000 1.150 8 G CA -0.407 44.661 45.100 -0.053 0.000 0.895 8 G HN 0.243 nan 8.290 nan 0.000 0.444 9 V N 4.026 123.829 119.914 -0.186 0.000 2.487 9 V HA 0.403 4.523 4.120 0.000 0.000 0.298 9 V C 0.002 175.954 176.094 -0.237 0.000 1.028 9 V CA -0.690 61.398 62.300 -0.352 0.000 0.860 9 V CB 1.660 33.042 31.823 -0.734 0.000 0.991 9 V HN 0.602 nan 8.190 nan 0.000 0.427 10 L N 5.144 126.246 121.223 -0.201 0.000 2.282 10 L HA 0.697 5.037 4.340 0.000 0.000 0.288 10 L C -0.777 176.085 176.870 -0.012 0.000 1.033 10 L CA -0.712 54.105 54.840 -0.038 0.000 0.807 10 L CB 1.833 43.864 42.059 -0.046 0.000 1.209 10 L HN 0.363 nan 8.230 nan 0.000 0.423 11 V N 1.365 121.332 119.914 0.090 0.000 2.483 11 V HA 0.341 4.461 4.120 0.000 0.000 0.297 11 V C 0.250 176.389 176.094 0.075 0.000 1.027 11 V CA -0.652 61.684 62.300 0.061 0.000 0.855 11 V CB 2.040 33.898 31.823 0.059 0.000 0.995 11 V HN 0.863 nan 8.190 nan 0.000 0.424 12 T N 0.594 115.166 114.554 0.029 0.000 2.909 12 T HA 0.580 4.930 4.350 0.000 0.000 0.286 12 T C 0.940 175.631 174.700 -0.015 0.000 1.002 12 T CA 0.313 62.382 62.100 -0.051 0.000 1.074 12 T CB 1.422 70.251 68.868 -0.065 0.000 0.984 12 T HN 2.025 nan 8.240 nan 0.000 0.495 13 G N 1.223 110.006 108.800 -0.028 0.000 2.295 13 G HA2 -0.111 3.849 3.960 0.000 0.000 0.287 13 G HA3 -0.111 3.849 3.960 0.000 0.000 0.287 13 G C 0.740 175.667 174.900 0.045 0.000 1.055 13 G CA -0.021 45.088 45.100 0.014 0.000 0.922 13 G HN 1.475 nan 8.290 nan 0.000 0.503 14 G N -0.918 107.925 108.800 0.072 0.000 3.141 14 G HA2 0.480 4.440 3.960 0.000 0.000 0.218 14 G HA3 0.480 4.440 3.960 0.000 0.000 0.218 14 G C 1.531 176.469 174.900 0.063 0.000 1.170 14 G CA 1.380 46.529 45.100 0.082 0.000 0.769 14 G HN 1.367 nan 8.290 nan 0.000 0.546 15 A N 0.722 123.574 122.820 0.053 0.000 1.969 15 A HA 0.271 4.591 4.320 0.000 0.000 0.218 15 A C 1.601 179.176 177.584 -0.016 0.000 1.169 15 A CA 1.267 53.299 52.037 -0.009 0.000 0.635 15 A CB -0.073 18.922 19.000 -0.008 0.000 0.810 15 A HN 0.573 nan 8.150 nan 0.000 0.445 16 R N -4.771 115.733 120.500 0.007 0.000 2.829 16 R HA 0.534 4.874 4.340 0.000 0.000 0.267 16 R C 0.716 177.026 176.300 0.017 0.000 1.051 16 R CA -0.360 55.743 56.100 0.005 0.000 0.927 16 R CB -0.335 29.965 30.300 0.000 0.000 1.292 16 R HN 1.082 nan 8.270 nan 0.000 0.445 17 G N 0.858 109.667 108.800 0.015 0.000 2.594 17 G HA2 -0.356 3.604 3.960 0.000 0.000 0.297 17 G HA3 -0.356 3.604 3.960 0.000 0.000 0.297 17 G C 0.845 175.761 174.900 0.026 0.000 1.273 17 G CA 0.590 45.702 45.100 0.020 0.000 0.974 17 G HN 0.640 nan 8.290 nan 0.000 0.552 18 I N 1.643 122.232 120.570 0.032 0.000 2.286 18 I HA -0.097 4.073 4.170 0.000 0.000 0.248 18 I C 3.094 179.240 176.117 0.047 0.000 1.115 18 I CA 1.821 63.143 61.300 0.037 0.000 1.392 18 I CB -0.828 37.198 38.000 0.042 0.000 1.065 18 I HN 0.639 nan 8.210 nan 0.000 0.418 19 G N 0.765 109.595 108.800 0.049 0.000 2.440 19 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 19 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 19 G C 1.780 176.719 174.900 0.065 0.000 1.154 19 G CA 0.817 45.953 45.100 0.061 0.000 0.767 19 G HN 0.309 nan 8.290 nan 0.000 0.552 20 R N 0.544 121.073 120.500 0.048 0.000 2.081 20 R HA 0.062 4.402 4.340 0.000 0.000 0.235 20 R C 2.826 179.154 176.300 0.046 0.000 1.131 20 R CA 1.501 57.627 56.100 0.042 0.000 0.960 20 R CB -0.408 29.905 30.300 0.021 0.000 0.856 20 R HN 0.269 nan 8.270 nan 0.000 0.436 21 A N 0.958 123.801 122.820 0.038 0.000 1.933 21 A HA -0.118 4.202 4.320 0.000 0.000 0.218 21 A C 2.135 179.742 177.584 0.040 0.000 1.175 21 A CA 1.348 53.403 52.037 0.030 0.000 0.628 21 A CB -0.448 18.564 19.000 0.020 0.000 0.814 21 A HN 0.379 nan 8.150 nan 0.000 0.444 22 I N -0.388 120.222 120.570 0.067 0.000 2.202 22 I HA -0.257 3.913 4.170 0.000 0.000 0.242 22 I C 2.996 179.237 176.117 0.205 0.000 1.091 22 I CA 1.010 62.377 61.300 0.112 0.000 1.368 22 I CB -0.383 37.714 38.000 0.161 0.000 1.058 22 I HN 0.354 nan 8.210 nan 0.000 0.410 23 A N 0.352 123.276 122.820 0.173 0.000 1.883 23 A HA -0.273 4.047 4.320 0.000 0.000 0.217 23 A C 2.252 179.925 177.584 0.149 0.000 1.186 23 A CA 1.697 53.839 52.037 0.176 0.000 0.624 23 A CB -0.693 18.378 19.000 0.119 0.000 0.822 23 A HN 0.483 nan 8.150 nan 0.000 0.444 24 Q N -0.682 119.174 119.800 0.092 0.000 2.124 24 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 24 Q C 2.421 178.454 176.000 0.056 0.000 0.977 24 Q CA 1.366 57.208 55.803 0.064 0.000 0.850 24 Q CB -0.404 28.357 28.738 0.037 0.000 0.901 24 Q HN 0.695 nan 8.270 nan 0.000 0.429 25 A N 0.384 123.219 122.820 0.024 0.000 1.902 25 A HA -0.165 4.155 4.320 0.000 0.000 0.217 25 A C 1.766 179.310 177.584 -0.067 0.000 1.181 25 A CA 1.137 53.141 52.037 -0.055 0.000 0.623 25 A CB -0.698 18.210 19.000 -0.153 0.000 0.818 25 A HN 0.286 nan 8.150 nan 0.000 0.443 26 F N 0.186 120.123 119.950 -0.022 0.000 2.146 26 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 26 F C 2.802 178.613 175.800 0.019 0.000 1.096 26 F CA 1.002 58.965 58.000 -0.063 0.000 1.275 26 F CB -0.558 38.341 39.000 -0.168 0.000 1.008 26 F HN 0.256 nan 8.300 nan 0.000 0.480 27 A N -0.135 122.809 122.820 0.206 0.000 1.902 27 A HA -0.227 4.093 4.320 0.000 0.000 0.217 27 A C 2.329 179.981 177.584 0.114 0.000 1.181 27 A CA 1.693 53.813 52.037 0.139 0.000 0.623 27 A CB -0.823 18.238 19.000 0.101 0.000 0.818 27 A HN 0.329 nan 8.150 nan 0.000 0.443 28 R N -0.385 120.170 120.500 0.091 0.000 2.152 28 R HA -0.117 4.223 4.340 0.000 0.000 0.232 28 R C 0.603 176.956 176.300 0.088 0.000 1.117 28 R CA 1.405 57.546 56.100 0.069 0.000 0.981 28 R CB -0.052 30.273 30.300 0.042 0.000 0.870 28 R HN 0.374 nan 8.270 nan 0.000 0.451 29 E N -0.752 119.530 120.200 0.136 0.000 2.437 29 E HA 0.088 4.438 4.350 0.000 0.000 0.189 29 E C 0.700 177.424 176.600 0.208 0.000 1.054 29 E CA 0.587 57.100 56.400 0.188 0.000 0.874 29 E CB 0.887 30.780 29.700 0.323 0.000 1.011 29 E HN 0.588 nan 8.360 nan 0.000 0.474 30 G N 0.972 109.871 108.800 0.165 0.000 2.157 30 G HA2 -0.292 3.668 3.960 0.000 0.000 0.248 30 G HA3 -0.292 3.668 3.960 0.000 0.000 0.248 30 G C 0.559 175.558 174.900 0.163 0.000 0.979 30 G CA 0.182 45.366 45.100 0.141 0.000 0.650 30 G HN 0.509 nan 8.290 nan 0.000 0.529 31 A N -0.410 122.540 122.820 0.216 0.000 2.332 31 A HA 0.744 5.064 4.320 0.000 0.000 0.258 31 A C 0.154 177.799 177.584 0.101 0.000 1.087 31 A CA -0.071 52.076 52.037 0.183 0.000 0.802 31 A CB 0.471 19.594 19.000 0.204 0.000 1.042 31 A HN 0.846 nan 8.150 nan 0.000 0.489 32 L N 1.908 123.166 121.223 0.059 0.000 2.259 32 L HA 0.363 4.703 4.340 0.000 0.000 0.288 32 L C -0.216 176.666 176.870 0.019 0.000 1.051 32 L CA 0.245 55.108 54.840 0.038 0.000 0.824 32 L CB 0.930 43.003 42.059 0.022 0.000 1.206 32 L HN 0.366 nan 8.230 nan 0.000 0.429 33 V N 2.606 122.544 119.914 0.040 0.000 2.427 33 V HA 0.800 4.920 4.120 0.000 0.000 0.286 33 V C 0.331 176.483 176.094 0.097 0.000 1.034 33 V CA -0.678 61.645 62.300 0.037 0.000 0.893 33 V CB 1.470 33.330 31.823 0.061 0.000 0.982 33 V HN 0.796 nan 8.190 nan 0.000 0.452 34 A N 6.524 129.420 122.820 0.126 0.000 2.311 34 A HA 0.881 5.201 4.320 0.000 0.000 0.306 34 A C -0.748 177.044 177.584 0.347 0.000 1.189 34 A CA -0.496 51.715 52.037 0.289 0.000 0.791 34 A CB 0.819 19.993 19.000 0.290 0.000 1.172 34 A HN 0.989 nan 8.150 nan 0.000 0.481 35 L N 0.965 122.414 121.223 0.378 0.000 2.341 35 L HA 0.996 5.336 4.340 0.000 0.000 0.267 35 L C -0.169 176.865 176.870 0.272 0.000 1.009 35 L CA -0.785 54.240 54.840 0.309 0.000 0.819 35 L CB 1.579 43.783 42.059 0.242 0.000 1.323 35 L HN 0.799 nan 8.230 nan 0.000 0.425 36 C N -0.767 118.525 119.300 -0.012 0.000 2.971 36 C HA 0.933 5.393 4.460 0.000 0.000 0.310 36 C C -0.998 173.958 174.990 -0.058 0.000 1.285 36 C CA -0.281 58.575 59.018 -0.270 0.000 1.593 36 C CB 1.723 28.881 27.740 -0.971 0.000 2.076 36 C HN 1.075 nan 8.230 nan 0.000 0.472 37 D N -0.440 119.959 120.400 -0.002 0.000 2.783 37 D HA 0.175 4.815 4.640 0.000 0.000 0.253 37 D C -0.433 175.930 176.300 0.107 0.000 1.206 37 D CA -0.463 53.599 54.000 0.104 0.000 0.740 37 D CB 1.855 42.801 40.800 0.242 0.000 1.313 37 D HN 0.573 nan 8.370 nan 0.000 0.427 38 L N 1.715 122.979 121.223 0.068 0.000 2.341 38 L HA 0.268 4.608 4.340 0.000 0.000 0.214 38 L C 0.761 177.695 176.870 0.107 0.000 1.115 38 L CA 1.193 56.071 54.840 0.063 0.000 0.820 38 L CB -0.111 41.964 42.059 0.028 0.000 0.944 38 L HN 0.249 nan 8.230 nan 0.000 0.452 39 R N 1.445 122.012 120.500 0.111 0.000 2.316 39 R HA 0.141 4.481 4.340 0.000 0.000 0.314 39 R C -1.395 174.966 176.300 0.100 0.000 1.069 39 R CA -1.112 55.034 56.100 0.077 0.000 0.959 39 R CB 0.217 30.536 30.300 0.031 0.000 0.987 39 R HN 0.105 nan 8.270 nan 0.000 0.446 40 P HA -0.224 nan 4.420 nan 0.000 0.221 40 P C 0.448 177.610 177.300 -0.230 0.000 1.145 40 P CA 1.243 64.357 63.100 0.023 0.000 0.795 40 P CB 0.241 31.965 31.700 0.039 0.000 0.775 41 E N 0.206 120.291 120.200 -0.192 0.000 2.463 41 E HA -0.087 4.263 4.350 0.000 0.000 0.201 41 E C 2.002 178.360 176.600 -0.405 0.000 1.045 41 E CA 1.141 57.399 56.400 -0.237 0.000 0.872 41 E CB -1.493 28.129 29.700 -0.130 0.000 0.797 41 E HN 0.237 nan 8.360 nan 0.000 0.538 42 G N 1.918 110.316 108.800 -0.669 0.000 2.470 42 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 42 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 42 G C 1.656 175.847 174.900 -1.181 0.000 1.121 42 G CA 0.819 45.404 45.100 -0.860 0.000 0.766 42 G HN 0.259 nan 8.290 nan 0.000 0.553 43 K N 1.014 120.564 120.400 -1.417 0.000 2.057 43 K HA -0.069 4.251 4.320 0.000 0.000 0.207 43 K C 2.279 178.692 176.600 -0.313 0.000 1.049 43 K CA 1.609 57.475 56.287 -0.701 0.000 0.931 43 K CB -0.301 31.979 32.500 -0.367 0.000 0.714 43 K HN 0.434 nan 8.250 nan 0.000 0.440 44 E N -0.514 119.519 120.200 -0.278 0.000 2.077 44 E HA -0.149 4.201 4.350 0.000 0.000 0.193 44 E C 1.914 178.445 176.600 -0.115 0.000 0.989 44 E CA 1.410 57.718 56.400 -0.153 0.000 0.800 44 E CB -0.028 29.595 29.700 -0.129 0.000 0.746 44 E HN 0.062 nan 8.360 nan 0.000 0.452 45 V N 1.355 121.187 119.914 -0.136 0.000 2.295 45 V HA -0.279 3.841 4.120 0.000 0.000 0.246 45 V C 2.328 178.404 176.094 -0.029 0.000 1.049 45 V CA 1.847 64.107 62.300 -0.067 0.000 1.024 45 V CB -0.749 31.041 31.823 -0.054 0.000 0.648 45 V HN 0.334 nan 8.190 nan 0.000 0.447 46 A N -0.278 122.522 122.820 -0.033 0.000 1.902 46 A HA -0.255 4.065 4.320 0.000 0.000 0.217 46 A C 2.175 179.763 177.584 0.008 0.000 1.181 46 A CA 1.979 54.032 52.037 0.026 0.000 0.623 46 A CB -0.466 18.582 19.000 0.080 0.000 0.818 46 A HN 0.647 nan 8.150 nan 0.000 0.443 47 E N -0.278 119.909 120.200 -0.021 0.000 2.072 47 E HA -0.086 4.264 4.350 0.000 0.000 0.191 47 E C 2.336 178.931 176.600 -0.008 0.000 0.985 47 E CA 0.872 57.263 56.400 -0.016 0.000 0.801 47 E CB -0.306 29.376 29.700 -0.030 0.000 0.750 47 E HN 0.616 nan 8.360 nan 0.000 0.452 48 A N 1.888 124.700 122.820 -0.014 0.000 1.902 48 A HA -0.161 4.159 4.320 0.000 0.000 0.217 48 A C 2.246 179.835 177.584 0.008 0.000 1.181 48 A CA 1.431 53.465 52.037 -0.005 0.000 0.623 48 A CB -0.747 18.247 19.000 -0.011 0.000 0.818 48 A HN 0.420 nan 8.150 nan 0.000 0.443 49 I N -4.690 115.890 120.570 0.017 0.000 3.883 49 I HA 0.452 4.622 4.170 0.000 0.000 0.326 49 I C 1.157 177.296 176.117 0.035 0.000 1.283 49 I CA 0.635 61.954 61.300 0.032 0.000 1.161 49 I CB -0.195 37.833 38.000 0.048 0.000 1.012 49 I HN 0.378 nan 8.210 nan 0.000 0.421 50 G N 1.385 110.201 108.800 0.026 0.000 2.160 50 G HA2 -0.195 3.766 3.960 0.000 0.000 0.251 50 G HA3 -0.195 3.766 3.960 0.000 0.000 0.251 50 G C 0.391 175.312 174.900 0.034 0.000 1.008 50 G CA 0.035 45.150 45.100 0.026 0.000 0.724 50 G HN 0.838 nan 8.290 nan 0.000 0.514 51 G N -0.910 107.916 108.800 0.043 0.000 2.702 51 G HA2 0.921 4.881 3.960 0.000 0.000 0.254 51 G HA3 0.921 4.881 3.960 0.000 0.000 0.254 51 G C 0.021 174.951 174.900 0.050 0.000 1.380 51 G CA 0.040 45.174 45.100 0.057 0.000 1.042 51 G HN 1.559 nan 8.290 nan 0.000 0.557 52 A N -1.180 121.684 122.820 0.072 0.000 2.350 52 A HA 0.718 5.038 4.320 0.000 0.000 0.324 52 A C -1.621 175.968 177.584 0.009 0.000 1.118 52 A CA -0.537 51.495 52.037 -0.008 0.000 0.783 52 A CB 1.438 20.438 19.000 -0.001 0.000 1.236 52 A HN 0.848 nan 8.150 nan 0.000 0.457 53 F N 1.408 121.148 119.950 -0.350 0.000 2.508 53 F HA 0.822 5.349 4.527 0.000 0.000 0.325 53 F C -1.757 173.704 175.800 -0.564 0.000 1.090 53 F CA -1.605 56.237 58.000 -0.264 0.000 0.945 53 F CB 1.462 40.378 39.000 -0.139 0.000 1.156 53 F HN 0.409 nan 8.300 nan 0.000 0.463 54 F N 3.906 123.226 119.950 -1.051 0.000 2.562 54 F HA 0.322 4.850 4.527 0.000 0.000 0.319 54 F C -0.336 174.740 175.800 -1.206 0.000 1.154 54 F CA -0.729 56.789 58.000 -0.804 0.000 0.931 54 F CB 1.884 40.785 39.000 -0.167 0.000 1.198 54 F HN 0.446 nan 8.300 nan 0.000 0.444 55 Q N 3.272 122.637 119.800 -0.725 0.000 2.293 55 Q HA 0.609 4.949 4.340 0.000 0.000 0.263 55 Q C -1.498 174.402 176.000 -0.165 0.000 1.002 55 Q CA -0.111 55.488 55.803 -0.340 0.000 0.910 55 Q CB 0.878 29.602 28.738 -0.023 0.000 1.185 55 Q HN 0.598 nan 8.270 nan 0.000 0.401 56 V N 3.482 123.300 119.914 -0.160 0.000 2.888 56 V HA 0.208 4.328 4.120 0.000 0.000 0.309 56 V C -1.086 174.953 176.094 -0.093 0.000 1.114 56 V CA -0.967 61.251 62.300 -0.136 0.000 0.940 56 V CB 2.129 33.789 31.823 -0.272 0.000 1.021 56 V HN 0.778 nan 8.190 nan 0.000 0.426 57 D N 3.278 123.646 120.400 -0.053 0.000 2.443 57 D HA 0.345 4.985 4.640 0.000 0.000 0.221 57 D C 0.881 177.160 176.300 -0.036 0.000 1.097 57 D CA -0.235 53.746 54.000 -0.032 0.000 0.865 57 D CB 1.271 42.065 40.800 -0.009 0.000 1.034 57 D HN 0.469 nan 8.370 nan 0.000 0.511 58 L N 2.617 123.810 121.223 -0.051 0.000 2.549 58 L HA -0.051 4.289 4.340 0.000 0.000 0.230 58 L C 2.027 178.893 176.870 -0.006 0.000 1.162 58 L CA 0.640 55.456 54.840 -0.040 0.000 0.834 58 L CB -0.112 41.913 42.059 -0.057 0.000 0.947 58 L HN 0.500 nan 8.230 nan 0.000 0.452 59 E N -0.107 120.091 120.200 -0.004 0.000 2.358 59 E HA -0.136 4.214 4.350 0.000 0.000 0.195 59 E C 0.504 177.113 176.600 0.015 0.000 1.010 59 E CA 0.078 56.481 56.400 0.004 0.000 0.856 59 E CB 0.381 30.083 29.700 0.002 0.000 0.795 59 E HN 0.270 nan 8.360 nan 0.000 0.504 60 D N 0.923 121.334 120.400 0.018 0.000 2.317 60 D HA -0.038 4.602 4.640 0.000 0.000 0.234 60 D C 0.921 177.254 176.300 0.056 0.000 1.112 60 D CA -0.058 53.958 54.000 0.027 0.000 0.840 60 D CB 1.176 41.987 40.800 0.018 0.000 1.078 60 D HN 0.250 nan 8.370 nan 0.000 0.486 61 E N 4.187 124.430 120.200 0.071 0.000 2.118 61 E HA -0.223 4.127 4.350 0.000 0.000 0.195 61 E C 1.158 177.849 176.600 0.151 0.000 0.992 61 E CA 0.567 57.057 56.400 0.150 0.000 0.804 61 E CB 0.088 29.827 29.700 0.066 0.000 0.741 61 E HN 0.307 nan 8.360 nan 0.000 0.458 62 R N 0.976 121.522 120.500 0.077 0.000 2.075 62 R HA -0.061 4.279 4.340 0.000 0.000 0.232 62 R C 2.097 178.419 176.300 0.037 0.000 1.126 62 R CA 1.464 57.595 56.100 0.052 0.000 0.963 62 R CB -0.319 29.998 30.300 0.029 0.000 0.858 62 R HN 0.467 nan 8.270 nan 0.000 0.435 63 E N 0.138 120.358 120.200 0.033 0.000 2.208 63 E HA -0.090 4.260 4.350 0.000 0.000 0.193 63 E C 2.117 178.736 176.600 0.032 0.000 0.988 63 E CA 0.522 56.935 56.400 0.022 0.000 0.828 63 E CB 0.023 29.727 29.700 0.008 0.000 0.763 63 E HN 0.285 nan 8.360 nan 0.000 0.478 64 R N 0.401 120.921 120.500 0.033 0.000 2.075 64 R HA -0.077 4.263 4.340 0.000 0.000 0.232 64 R C 2.446 178.712 176.300 -0.058 0.000 1.126 64 R CA 0.952 57.058 56.100 0.011 0.000 0.963 64 R CB -0.325 29.968 30.300 -0.013 0.000 0.858 64 R HN 0.039 nan 8.270 nan 0.000 0.435 65 V N 1.131 121.000 119.914 -0.076 0.000 2.295 65 V HA -0.263 3.857 4.120 0.000 0.000 0.246 65 V C 2.495 178.533 176.094 -0.094 0.000 1.049 65 V CA 1.844 64.081 62.300 -0.106 0.000 1.024 65 V CB -0.556 31.254 31.823 -0.022 0.000 0.648 65 V HN 0.310 nan 8.190 nan 0.000 0.447 66 R N -0.753 119.718 120.500 -0.048 0.000 2.096 66 R HA -0.210 4.130 4.340 0.000 0.000 0.235 66 R C 2.259 178.493 176.300 -0.109 0.000 1.127 66 R CA 1.962 58.025 56.100 -0.062 0.000 0.968 66 R CB -0.392 29.896 30.300 -0.020 0.000 0.861 66 R HN 0.493 nan 8.270 nan 0.000 0.440 67 F N 0.723 120.534 119.950 -0.232 0.000 2.075 67 F HA -0.172 4.355 4.527 0.000 0.000 0.297 67 F C 1.823 177.378 175.800 -0.408 0.000 1.113 67 F CA 1.497 59.281 58.000 -0.360 0.000 1.218 67 F CB -0.657 38.183 39.000 -0.268 0.000 0.984 67 F HN -0.194 nan 8.300 nan 0.000 0.472 68 V N 0.717 120.259 119.914 -0.619 0.000 2.343 68 V HA -0.274 3.846 4.120 0.000 0.000 0.247 68 V C 2.362 178.164 176.094 -0.487 0.000 1.051 68 V CA 2.230 64.123 62.300 -0.679 0.000 1.036 68 V CB -0.787 30.803 31.823 -0.387 0.000 0.654 68 V HN 0.365 nan 8.190 nan 0.000 0.451 69 E N 0.020 120.021 120.200 -0.331 0.000 2.031 69 E HA -0.234 4.116 4.350 0.000 0.000 0.193 69 E C 2.298 178.767 176.600 -0.218 0.000 0.994 69 E CA 1.601 57.868 56.400 -0.221 0.000 0.800 69 E CB -0.141 29.465 29.700 -0.156 0.000 0.752 69 E HN 0.696 nan 8.360 nan 0.000 0.447 70 E N 0.429 120.452 120.200 -0.296 0.000 2.106 70 E HA -0.144 4.206 4.350 0.000 0.000 0.192 70 E C 2.064 178.467 176.600 -0.328 0.000 0.984 70 E CA 0.763 57.025 56.400 -0.231 0.000 0.806 70 E CB -0.079 29.492 29.700 -0.215 0.000 0.750 70 E HN 0.192 nan 8.360 nan 0.000 0.458 71 A N 1.744 124.097 122.820 -0.778 0.000 1.898 71 A HA -0.063 4.257 4.320 0.000 0.000 0.216 71 A C 2.433 179.865 177.584 -0.254 0.000 1.181 71 A CA 1.560 53.222 52.037 -0.625 0.000 0.620 71 A CB -0.579 17.825 19.000 -0.994 0.000 0.819 71 A HN 0.277 nan 8.150 nan 0.000 0.442 72 A N -1.493 121.165 122.820 -0.270 0.000 1.902 72 A HA -0.125 4.195 4.320 0.000 0.000 0.217 72 A C 2.145 179.704 177.584 -0.042 0.000 1.181 72 A CA 1.721 53.670 52.037 -0.146 0.000 0.623 72 A CB -0.804 18.110 19.000 -0.143 0.000 0.818 72 A HN 0.717 nan 8.150 nan 0.000 0.443 73 Y N 0.587 120.819 120.300 -0.113 0.000 2.145 73 Y HA -0.074 4.476 4.550 -0.000 0.000 0.286 73 Y C 2.663 178.558 175.900 -0.007 0.000 1.145 73 Y CA 1.254 59.323 58.100 -0.052 0.000 1.148 73 Y CB -0.596 37.839 38.460 -0.041 0.000 0.981 73 Y HN 0.299 nan 8.280 nan 0.000 0.507 74 A N 0.091 122.938 122.820 0.046 0.000 1.902 74 A HA -0.131 4.189 4.320 0.000 0.000 0.217 74 A C 2.246 179.802 177.584 -0.046 0.000 1.181 74 A CA 1.900 53.952 52.037 0.025 0.000 0.623 74 A CB -1.018 18.145 19.000 0.272 0.000 0.818 74 A HN 0.544 nan 8.150 nan 0.000 0.443 75 L N -2.220 118.983 121.223 -0.033 0.000 2.209 75 L HA 0.169 4.509 4.340 0.000 0.000 0.207 75 L C 2.045 178.870 176.870 -0.076 0.000 1.094 75 L CA 0.787 55.602 54.840 -0.042 0.000 0.790 75 L CB -0.382 41.655 42.059 -0.037 0.000 0.932 75 L HN 0.595 nan 8.230 nan 0.000 0.447 76 G N 0.937 109.674 108.800 -0.106 0.000 2.213 76 G HA2 -0.254 3.706 3.960 0.000 0.000 0.236 76 G HA3 -0.254 3.706 3.960 0.000 0.000 0.236 76 G C 0.361 175.220 174.900 -0.069 0.000 0.991 76 G CA 0.273 45.310 45.100 -0.105 0.000 0.629 76 G HN 0.518 nan 8.290 nan 0.000 0.517 77 R N -2.075 118.386 120.500 -0.064 0.000 2.765 77 R HA 0.637 4.977 4.340 0.000 0.000 0.277 77 R C -1.912 174.346 176.300 -0.069 0.000 1.028 77 R CA -0.841 55.225 56.100 -0.055 0.000 0.860 77 R CB 1.158 31.436 30.300 -0.037 0.000 1.270 77 R HN 0.504 nan 8.270 nan 0.000 0.484 78 V N 1.600 121.471 119.914 -0.072 0.000 2.482 78 V HA 0.288 4.408 4.120 0.000 0.000 0.295 78 V C -0.582 175.473 176.094 -0.065 0.000 1.026 78 V CA -0.463 61.783 62.300 -0.091 0.000 0.856 78 V CB 1.641 33.392 31.823 -0.121 0.000 1.001 78 V HN 0.926 nan 8.190 nan 0.000 0.424 79 D N 2.468 122.833 120.400 -0.059 0.000 2.470 79 D HA 0.200 4.840 4.640 0.000 0.000 0.238 79 D C 0.049 176.329 176.300 -0.033 0.000 1.054 79 D CA 0.836 54.824 54.000 -0.020 0.000 0.896 79 D CB 2.079 42.899 40.800 0.033 0.000 1.118 79 D HN 0.352 nan 8.370 nan 0.000 0.497 80 V N 1.665 121.514 119.914 -0.108 0.000 2.841 80 V HA 0.408 4.528 4.120 0.000 0.000 0.310 80 V C -1.179 174.797 176.094 -0.197 0.000 1.090 80 V CA -0.936 61.270 62.300 -0.158 0.000 0.930 80 V CB 3.015 34.655 31.823 -0.305 0.000 1.014 80 V HN -0.026 nan 8.190 nan 0.000 0.425 81 L N 4.860 126.002 121.223 -0.136 0.000 2.381 81 L HA 0.830 5.170 4.340 0.000 0.000 0.274 81 L C -1.091 175.737 176.870 -0.070 0.000 0.988 81 L CA -0.177 54.602 54.840 -0.102 0.000 0.824 81 L CB 2.069 44.091 42.059 -0.061 0.000 1.263 81 L HN 0.429 nan 8.230 nan 0.000 0.410 82 V N 4.906 124.786 119.914 -0.056 0.000 2.350 82 V HA 0.470 4.590 4.120 0.000 0.000 0.285 82 V C -0.314 175.792 176.094 0.019 0.000 1.014 82 V CA -0.686 61.614 62.300 -0.000 0.000 0.831 82 V CB 1.352 33.197 31.823 0.037 0.000 1.000 82 V HN 0.731 nan 8.190 nan 0.000 0.433 83 N N 3.909 122.620 118.700 0.018 0.000 2.555 83 N HA 0.125 4.865 4.740 0.000 0.000 0.244 83 N C 0.697 176.216 175.510 0.016 0.000 1.114 83 N CA 0.100 53.158 53.050 0.013 0.000 0.963 83 N CB 0.972 39.461 38.487 0.003 0.000 1.276 83 N HN 0.784 nan 8.380 nan 0.000 0.510 84 N N 1.443 120.156 118.700 0.022 0.000 2.463 84 N HA 0.060 4.800 4.740 0.000 0.000 0.183 84 N C 0.242 175.767 175.510 0.024 0.000 1.064 84 N CA -0.153 52.915 53.050 0.030 0.000 0.879 84 N CB 0.292 38.806 38.487 0.045 0.000 1.148 84 N HN 0.393 nan 8.380 nan 0.000 0.451 85 A N 0.316 123.142 122.820 0.010 0.000 2.540 85 A HA 0.521 4.841 4.320 0.000 0.000 0.239 85 A C 0.053 177.646 177.584 0.015 0.000 1.061 85 A CA 0.530 52.571 52.037 0.008 0.000 0.758 85 A CB -0.283 18.707 19.000 -0.018 0.000 0.991 85 A HN 0.528 nan 8.150 nan 0.000 0.502 86 A N 1.591 124.432 122.820 0.035 0.000 2.601 86 A HA 0.714 5.034 4.320 0.000 0.000 0.291 86 A C -0.569 177.063 177.584 0.079 0.000 1.075 86 A CA 0.009 52.081 52.037 0.058 0.000 0.671 86 A CB 0.639 19.698 19.000 0.099 0.000 1.277 86 A HN 1.912 nan 8.150 nan 0.000 0.417 87 I N -2.727 117.901 120.570 0.097 0.000 3.174 87 I HA 0.996 5.166 4.170 0.000 0.000 0.313 87 I C -0.241 175.962 176.117 0.144 0.000 1.155 87 I CA -1.181 60.169 61.300 0.084 0.000 0.977 87 I CB 2.061 40.086 38.000 0.041 0.000 1.248 87 I HN 1.247 nan 8.210 nan 0.000 0.453 88 A N 1.698 124.564 122.820 0.076 0.000 2.527 88 A HA 0.970 5.290 4.320 0.000 0.000 0.293 88 A C -1.146 176.466 177.584 0.048 0.000 1.117 88 A CA -0.450 51.633 52.037 0.077 0.000 0.723 88 A CB 1.828 20.768 19.000 -0.099 0.000 1.313 88 A HN 1.442 nan 8.150 nan 0.000 0.411 89 A N 1.615 124.475 122.820 0.067 0.000 2.605 89 A HA 0.706 5.026 4.320 0.000 0.000 0.293 89 A C -2.927 174.706 177.584 0.081 0.000 1.216 89 A CA -1.355 50.727 52.037 0.074 0.000 0.742 89 A CB 0.120 19.181 19.000 0.103 0.000 1.170 89 A HN 0.484 nan 8.150 nan 0.000 0.443 90 P HA 0.368 nan 4.420 nan 0.000 0.263 90 P C 0.575 177.918 177.300 0.071 0.000 1.175 90 P CA 1.587 64.718 63.100 0.051 0.000 0.761 90 P CB 0.664 32.386 31.700 0.035 0.000 0.794 91 G N 0.949 109.795 108.800 0.076 0.000 2.348 91 G HA2 0.265 4.225 3.960 0.000 0.000 0.606 91 G HA3 0.265 4.225 3.960 0.000 0.000 0.606 91 G C -0.401 174.556 174.900 0.095 0.000 1.466 91 G CA -0.291 44.856 45.100 0.078 0.000 0.950 91 G HN 0.613 nan 8.290 nan 0.000 0.657 92 S N 0.281 116.024 115.700 0.072 0.000 2.686 92 S HA 0.739 5.209 4.470 0.000 0.000 0.270 92 S C 1.970 176.600 174.600 0.050 0.000 1.194 92 S CA 0.632 58.873 58.200 0.068 0.000 0.990 92 S CB 1.517 64.744 63.200 0.045 0.000 1.029 92 S HN 2.306 nan 8.310 nan 0.000 0.560 93 A N -0.044 122.787 122.820 0.018 0.000 2.070 93 A HA 0.067 4.388 4.320 0.000 0.000 0.220 93 A C 2.053 179.602 177.584 -0.059 0.000 1.159 93 A CA 1.041 53.042 52.037 -0.061 0.000 0.656 93 A CB -1.085 17.856 19.000 -0.099 0.000 0.800 93 A HN 0.769 nan 8.150 nan 0.000 0.453 94 L N -0.652 120.557 121.223 -0.023 0.000 2.217 94 L HA -0.080 4.260 4.340 0.000 0.000 0.211 94 L C 2.601 179.465 176.870 -0.010 0.000 1.107 94 L CA 1.667 56.495 54.840 -0.021 0.000 0.783 94 L CB -0.272 41.783 42.059 -0.007 0.000 0.919 94 L HN 0.651 nan 8.230 nan 0.000 0.442 95 T N -5.180 109.378 114.554 0.006 0.000 2.959 95 T HA 0.137 4.487 4.350 0.000 0.000 0.254 95 T C 0.607 175.324 174.700 0.029 0.000 1.003 95 T CA -0.154 61.956 62.100 0.017 0.000 0.950 95 T CB -0.011 68.872 68.868 0.025 0.000 1.090 95 T HN -0.055 nan 8.240 nan 0.000 0.503 96 V N 2.756 122.695 119.914 0.042 0.000 2.740 96 V HA 0.341 4.461 4.120 0.000 0.000 0.303 96 V C -0.016 176.111 176.094 0.055 0.000 1.054 96 V CA -0.588 61.760 62.300 0.079 0.000 1.106 96 V CB 0.276 32.192 31.823 0.154 0.000 0.957 96 V HN 0.439 nan 8.190 nan 0.000 0.486 97 R N 5.206 125.752 120.500 0.077 0.000 2.357 97 R HA 0.316 4.656 4.340 0.000 0.000 0.296 97 R C 1.138 177.495 176.300 0.095 0.000 1.052 97 R CA -0.512 55.625 56.100 0.061 0.000 0.988 97 R CB 0.847 31.182 30.300 0.058 0.000 1.025 97 R HN 0.761 nan 8.270 nan 0.000 0.469 98 L N 3.805 125.061 121.223 0.054 0.000 2.013 98 L HA -0.204 4.136 4.340 0.000 0.000 0.212 98 L C -0.753 176.217 176.870 0.166 0.000 1.073 98 L CA 1.827 56.715 54.840 0.079 0.000 0.753 98 L CB -0.962 41.108 42.059 0.019 0.000 0.890 98 L HN 0.528 nan 8.230 nan 0.000 0.432 99 P HA -0.207 nan 4.420 nan 0.000 0.215 99 P C 1.263 178.635 177.300 0.119 0.000 1.153 99 P CA 1.478 64.640 63.100 0.104 0.000 0.853 99 P CB -0.057 31.683 31.700 0.067 0.000 0.788 100 E N -1.036 119.240 120.200 0.127 0.000 2.106 100 E HA -0.204 4.146 4.350 0.000 0.000 0.192 100 E C 2.039 178.733 176.600 0.156 0.000 0.984 100 E CA 0.699 57.169 56.400 0.117 0.000 0.806 100 E CB -1.391 28.372 29.700 0.105 0.000 0.750 100 E HN 0.335 nan 8.360 nan 0.000 0.458 101 W N 2.713 124.027 121.300 0.023 0.000 2.355 101 W HA -0.110 4.550 4.660 -0.000 0.000 0.309 101 W C 1.837 178.367 176.519 0.020 0.000 1.206 101 W CA 1.645 59.005 57.345 0.024 0.000 1.284 101 W CB -0.240 29.232 29.460 0.020 0.000 1.145 101 W HN -0.009 nan 8.180 nan 0.000 0.502 102 R N 0.070 120.708 120.500 0.229 0.000 2.096 102 R HA -0.168 4.172 4.340 0.000 0.000 0.235 102 R C 2.521 178.804 176.300 -0.027 0.000 1.127 102 R CA 1.663 57.814 56.100 0.086 0.000 0.968 102 R CB -0.659 29.735 30.300 0.157 0.000 0.861 102 R HN 0.194 nan 8.270 nan 0.000 0.440 103 R N 0.831 121.334 120.500 0.004 0.000 2.096 103 R HA -0.101 4.239 4.340 0.000 0.000 0.235 103 R C 2.048 178.315 176.300 -0.055 0.000 1.127 103 R CA 1.210 57.302 56.100 -0.012 0.000 0.968 103 R CB -0.078 30.231 30.300 0.015 0.000 0.861 103 R HN 0.040 nan 8.270 nan 0.000 0.440 104 V N 1.361 121.219 119.914 -0.093 0.000 2.358 104 V HA -0.235 3.885 4.120 0.000 0.000 0.246 104 V C 2.349 178.324 176.094 -0.199 0.000 1.047 104 V CA 1.548 63.772 62.300 -0.126 0.000 1.035 104 V CB -0.330 31.406 31.823 -0.144 0.000 0.658 104 V HN 0.351 nan 8.190 nan 0.000 0.452 105 L N -0.234 120.808 121.223 -0.302 0.000 2.093 105 L HA -0.181 4.159 4.340 0.000 0.000 0.208 105 L C 2.621 179.402 176.870 -0.149 0.000 1.085 105 L CA 1.720 56.390 54.840 -0.282 0.000 0.755 105 L CB -0.508 41.352 42.059 -0.332 0.000 0.904 105 L HN 0.381 nan 8.230 nan 0.000 0.435 106 E N 0.226 120.363 120.200 -0.103 0.000 2.051 106 E HA -0.169 4.181 4.350 0.000 0.000 0.192 106 E C 2.047 178.621 176.600 -0.044 0.000 0.991 106 E CA 1.473 57.839 56.400 -0.056 0.000 0.799 106 E CB -0.069 29.613 29.700 -0.032 0.000 0.748 106 E HN 0.192 nan 8.360 nan 0.000 0.449 107 V N 1.062 120.948 119.914 -0.047 0.000 2.407 107 V HA -0.142 3.978 4.120 0.000 0.000 0.245 107 V C 1.628 177.696 176.094 -0.043 0.000 1.041 107 V CA 1.859 64.139 62.300 -0.033 0.000 1.040 107 V CB -0.585 31.224 31.823 -0.023 0.000 0.671 107 V HN 0.254 nan 8.190 nan 0.000 0.455 108 N N -0.600 118.057 118.700 -0.071 0.000 2.416 108 N HA 0.022 4.762 4.740 0.000 0.000 0.177 108 N C 1.264 176.715 175.510 -0.100 0.000 1.036 108 N CA 0.745 53.740 53.050 -0.091 0.000 0.901 108 N CB 0.343 38.746 38.487 -0.140 0.000 0.976 108 N HN 0.398 nan 8.380 nan 0.000 0.444 109 L N -1.125 120.040 121.223 -0.096 0.000 2.638 109 L HA 0.261 4.601 4.340 0.000 0.000 0.195 109 L C 1.676 178.517 176.870 -0.050 0.000 1.065 109 L CA 1.076 55.865 54.840 -0.084 0.000 0.859 109 L CB -0.640 41.352 42.059 -0.112 0.000 1.269 109 L HN -0.123 nan 8.230 nan 0.000 0.484 110 T N 0.483 115.009 114.554 -0.046 0.000 2.777 110 T HA -0.063 4.287 4.350 0.000 0.000 0.266 110 T C 1.843 176.556 174.700 0.022 0.000 1.040 110 T CA 1.386 63.474 62.100 -0.021 0.000 1.141 110 T CB -0.433 68.416 68.868 -0.032 0.000 0.868 110 T HN 0.432 nan 8.240 nan 0.000 0.444 111 A N 2.159 124.991 122.820 0.019 0.000 1.883 111 A HA -0.026 4.294 4.320 0.000 0.000 0.217 111 A C 0.157 177.769 177.584 0.047 0.000 1.186 111 A CA 1.340 53.407 52.037 0.050 0.000 0.624 111 A CB -1.618 17.392 19.000 0.016 0.000 0.822 111 A HN 0.362 nan 8.150 nan 0.000 0.444 112 P HA -0.183 nan 4.420 nan 0.000 0.216 112 P C 1.856 179.169 177.300 0.021 0.000 1.150 112 P CA 1.280 64.386 63.100 0.009 0.000 0.837 112 P CB -0.176 31.516 31.700 -0.013 0.000 0.786 113 M N -1.155 118.462 119.600 0.028 0.000 2.067 113 M HA -0.219 4.261 4.480 0.000 0.000 0.260 113 M C 2.107 178.460 176.300 0.089 0.000 1.069 113 M CA 2.027 57.348 55.300 0.036 0.000 1.117 113 M CB -1.503 31.108 32.600 0.018 0.000 1.334 113 M HN 0.084 nan 8.290 nan 0.000 0.407 114 H N -0.093 118.967 119.070 -0.017 0.000 2.293 114 H HA -0.136 4.420 4.556 0.000 0.000 0.300 114 H C 2.182 177.505 175.328 -0.010 0.000 1.082 114 H CA 1.739 57.779 56.048 -0.013 0.000 1.308 114 H CB 0.033 29.789 29.762 -0.010 0.000 1.375 114 H HN 0.388 nan 8.280 nan 0.000 0.495 115 L N -0.027 121.194 121.223 -0.003 0.000 2.083 115 L HA -0.182 4.159 4.340 0.000 0.000 0.209 115 L C 2.789 179.629 176.870 -0.049 0.000 1.083 115 L CA 1.055 55.851 54.840 -0.073 0.000 0.752 115 L CB -0.296 41.761 42.059 -0.004 0.000 0.899 115 L HN 0.243 nan 8.230 nan 0.000 0.433 116 S N -0.215 115.477 115.700 -0.012 0.000 2.368 116 S HA -0.162 4.308 4.470 0.000 0.000 0.225 116 S C 2.190 176.778 174.600 -0.020 0.000 1.030 116 S CA 1.188 59.379 58.200 -0.016 0.000 0.999 116 S CB -0.248 62.949 63.200 -0.005 0.000 0.844 116 S HN 0.511 nan 8.310 nan 0.000 0.459 117 A N 1.498 124.319 122.820 0.002 0.000 1.877 117 A HA 0.000 4.320 4.320 0.000 0.000 0.216 117 A C 2.121 179.690 177.584 -0.025 0.000 1.186 117 A CA 1.155 53.197 52.037 0.007 0.000 0.620 117 A CB -0.762 18.273 19.000 0.058 0.000 0.822 117 A HN 0.442 nan 8.150 nan 0.000 0.443 118 L N -0.753 120.431 121.223 -0.065 0.000 2.017 118 L HA -0.199 4.141 4.340 0.000 0.000 0.208 118 L C 3.084 179.887 176.870 -0.111 0.000 1.073 118 L CA 1.186 55.958 54.840 -0.113 0.000 0.745 118 L CB -0.558 41.373 42.059 -0.212 0.000 0.894 118 L HN 0.433 nan 8.230 nan 0.000 0.432 119 A N -0.103 122.651 122.820 -0.109 0.000 1.930 119 A HA -0.100 4.220 4.320 0.000 0.000 0.217 119 A C 2.526 180.064 177.584 -0.078 0.000 1.175 119 A CA 1.494 53.465 52.037 -0.109 0.000 0.627 119 A CB -0.644 18.296 19.000 -0.099 0.000 0.815 119 A HN 0.390 nan 8.150 nan 0.000 0.443 120 A N 0.046 122.833 122.820 -0.056 0.000 1.933 120 A HA -0.171 4.149 4.320 0.000 0.000 0.218 120 A C 2.205 179.765 177.584 -0.039 0.000 1.175 120 A CA 1.435 53.448 52.037 -0.040 0.000 0.628 120 A CB -0.458 18.526 19.000 -0.027 0.000 0.814 120 A HN 0.558 nan 8.150 nan 0.000 0.444 121 R N -0.558 119.915 120.500 -0.044 0.000 2.148 121 R HA -0.075 4.265 4.340 0.000 0.000 0.227 121 R C 1.681 177.953 176.300 -0.046 0.000 1.103 121 R CA 1.189 57.265 56.100 -0.039 0.000 0.983 121 R CB -0.157 30.119 30.300 -0.039 0.000 0.874 121 R HN 0.489 nan 8.270 nan 0.000 0.451 122 E N 0.606 120.769 120.200 -0.061 0.000 2.112 122 E HA -0.048 4.302 4.350 0.000 0.000 0.190 122 E C 1.980 178.549 176.600 -0.052 0.000 0.979 122 E CA 0.928 57.289 56.400 -0.065 0.000 0.814 122 E CB -0.074 29.570 29.700 -0.094 0.000 0.762 122 E HN 0.332 nan 8.360 nan 0.000 0.460 123 M N 0.279 119.849 119.600 -0.050 0.000 2.213 123 M HA -0.114 4.366 4.480 0.000 0.000 0.263 123 M C 2.378 178.663 176.300 -0.026 0.000 1.062 123 M CA 1.133 56.411 55.300 -0.036 0.000 1.105 123 M CB -0.239 32.341 32.600 -0.033 0.000 1.385 123 M HN -0.049 nan 8.290 nan 0.000 0.417 124 R N 1.048 121.533 120.500 -0.025 0.000 2.159 124 R HA -0.159 4.181 4.340 0.000 0.000 0.237 124 R C 1.722 178.012 176.300 -0.017 0.000 1.131 124 R CA 1.427 57.516 56.100 -0.019 0.000 0.982 124 R CB -0.007 30.281 30.300 -0.019 0.000 0.868 124 R HN 0.353 nan 8.270 nan 0.000 0.453 125 K N -0.149 120.238 120.400 -0.021 0.000 2.283 125 K HA -0.050 4.270 4.320 0.000 0.000 0.202 125 K C 1.417 178.008 176.600 -0.015 0.000 1.048 125 K CA 1.306 57.582 56.287 -0.019 0.000 0.948 125 K CB 0.350 32.837 32.500 -0.023 0.000 0.742 125 K HN 0.202 nan 8.250 nan 0.000 0.458 126 V N -3.492 116.412 119.914 -0.015 0.000 3.214 126 V HA 0.445 4.565 4.120 0.000 0.000 0.330 126 V C 0.700 176.790 176.094 -0.006 0.000 1.403 126 V CA 0.014 62.307 62.300 -0.011 0.000 1.143 126 V CB -0.021 31.795 31.823 -0.011 0.000 1.098 126 V HN 0.327 nan 8.190 nan 0.000 0.463 127 G N -1.046 107.750 108.800 -0.007 0.000 2.132 127 G HA2 0.276 4.236 3.960 0.000 0.000 0.234 127 G HA3 0.276 4.236 3.960 0.000 0.000 0.234 127 G C 0.957 175.855 174.900 -0.002 0.000 0.989 127 G CA 0.106 45.204 45.100 -0.004 0.000 0.676 127 G HN 2.366 nan 8.290 nan 0.000 0.522 128 G N -2.303 106.495 108.800 -0.004 0.000 2.362 128 G HA2 0.607 4.567 3.960 0.000 0.000 0.517 128 G HA3 0.607 4.567 3.960 0.000 0.000 0.517 128 G C 0.626 175.526 174.900 0.000 0.000 1.256 128 G CA 0.831 45.929 45.100 -0.003 0.000 1.027 128 G HN 2.518 nan 8.290 nan 0.000 0.491 129 G N -1.821 106.982 108.800 0.005 0.000 2.392 129 G HA2 0.860 4.820 3.960 0.000 0.000 0.260 129 G HA3 0.860 4.820 3.960 0.000 0.000 0.260 129 G C -0.723 174.189 174.900 0.019 0.000 1.226 129 G CA 1.226 46.336 45.100 0.015 0.000 0.913 129 G HN 2.613 nan 8.290 nan 0.000 0.483 130 A N -0.821 122.013 122.820 0.023 0.000 2.549 130 A HA 0.826 5.146 4.320 0.000 0.000 0.297 130 A C -1.321 176.267 177.584 0.006 0.000 1.061 130 A CA -0.477 51.575 52.037 0.025 0.000 0.690 130 A CB 1.276 20.316 19.000 0.066 0.000 1.287 130 A HN 0.955 nan 8.150 nan 0.000 0.402 131 I N 1.377 121.949 120.570 0.002 0.000 2.545 131 I HA 0.548 4.718 4.170 0.000 0.000 0.292 131 I C -1.023 175.102 176.117 0.012 0.000 1.040 131 I CA -1.035 60.263 61.300 -0.004 0.000 1.068 131 I CB 2.269 40.262 38.000 -0.012 0.000 1.251 131 I HN 0.335 nan 8.210 nan 0.000 0.424 132 V N 5.285 125.212 119.914 0.022 0.000 2.483 132 V HA 0.397 4.517 4.120 0.000 0.000 0.297 132 V C -0.496 175.616 176.094 0.030 0.000 1.027 132 V CA -0.816 61.507 62.300 0.039 0.000 0.855 132 V CB 1.817 33.688 31.823 0.079 0.000 0.995 132 V HN 0.623 nan 8.190 nan 0.000 0.424 133 N N 2.857 121.568 118.700 0.019 0.000 2.438 133 N HA 0.438 5.178 4.740 0.000 0.000 0.282 133 N C -0.541 174.977 175.510 0.015 0.000 1.037 133 N CA -0.352 52.704 53.050 0.009 0.000 0.942 133 N CB 2.350 40.832 38.487 -0.008 0.000 1.136 133 N HN 0.399 nan 8.380 nan 0.000 0.481 134 V N 2.224 122.147 119.914 0.015 0.000 2.339 134 V HA 0.362 4.482 4.120 0.000 0.000 0.261 134 V C 0.957 177.050 176.094 -0.002 0.000 1.058 134 V CA -0.337 61.975 62.300 0.021 0.000 0.897 134 V CB 0.022 31.867 31.823 0.036 0.000 1.052 134 V HN 0.776 nan 8.190 nan 0.000 0.480 135 A N 4.171 126.985 122.820 -0.009 0.000 3.591 135 A HA 0.888 5.208 4.320 0.000 0.000 0.163 135 A C 0.483 178.054 177.584 -0.021 0.000 1.876 135 A CA 0.285 52.295 52.037 -0.045 0.000 1.380 135 A CB 0.789 19.763 19.000 -0.045 0.000 1.777 135 A HN 0.900 nan 8.150 nan 0.000 0.720 136 S N -3.640 112.052 115.700 -0.013 0.000 2.622 136 S HA 0.282 4.752 4.470 0.000 0.000 0.275 136 S C 0.430 175.065 174.600 0.057 0.000 1.112 136 S CA 0.090 58.316 58.200 0.043 0.000 0.837 136 S CB 0.609 63.863 63.200 0.090 0.000 1.082 136 S HN 1.799 nan 8.310 nan 0.000 0.456 137 V N 1.564 121.531 119.914 0.088 0.000 2.720 137 V HA -0.015 4.105 4.120 0.000 0.000 0.256 137 V C 1.623 177.826 176.094 0.180 0.000 1.082 137 V CA 1.818 64.199 62.300 0.135 0.000 1.101 137 V CB -1.022 30.850 31.823 0.082 0.000 0.693 137 V HN 0.818 nan 8.190 nan 0.000 0.479 138 Q N 0.894 120.780 119.800 0.143 0.000 2.387 138 Q HA 0.179 4.519 4.340 0.000 0.000 0.211 138 Q C 1.831 177.860 176.000 0.049 0.000 0.952 138 Q CA 0.628 56.526 55.803 0.159 0.000 0.957 138 Q CB 0.185 29.091 28.738 0.280 0.000 1.002 138 Q HN 0.822 nan 8.270 nan 0.000 0.502 139 G N -0.662 108.135 108.800 -0.004 0.000 2.848 139 G HA2 0.099 4.059 3.960 0.000 0.000 0.213 139 G HA3 0.099 4.059 3.960 0.000 0.000 0.213 139 G C 1.085 175.930 174.900 -0.093 0.000 1.101 139 G CA -0.117 44.935 45.100 -0.080 0.000 0.778 139 G HN 0.176 nan 8.290 nan 0.000 0.536 140 L N -1.092 120.076 121.223 -0.091 0.000 2.575 140 L HA 0.500 4.840 4.340 0.000 0.000 0.228 140 L C -0.011 176.444 176.870 -0.692 0.000 1.075 140 L CA 0.149 54.785 54.840 -0.340 0.000 0.867 140 L CB 0.305 42.191 42.059 -0.288 0.000 1.097 140 L HN 0.018 nan 8.230 nan 0.000 0.485 141 F N -0.965 119.002 119.950 0.028 0.000 2.692 141 F HA 0.726 5.253 4.527 0.000 0.000 0.320 141 F C 0.067 175.898 175.800 0.052 0.000 1.123 141 F CA -0.952 57.080 58.000 0.054 0.000 0.961 141 F CB 1.288 40.330 39.000 0.070 0.000 1.383 141 F HN -0.324 nan 8.300 nan 0.000 0.483 142 A N 0.197 123.176 122.820 0.266 0.000 2.387 142 A HA 0.872 5.192 4.320 0.000 0.000 0.298 142 A C -1.194 176.479 177.584 0.148 0.000 1.165 142 A CA -0.526 51.614 52.037 0.172 0.000 0.814 142 A CB 1.808 20.887 19.000 0.132 0.000 1.357 142 A HN 0.806 nan 8.150 nan 0.000 0.443 143 E N -0.246 120.022 120.200 0.113 0.000 2.433 143 E HA 0.496 4.846 4.350 0.000 0.000 0.273 143 E C -1.065 175.582 176.600 0.077 0.000 0.950 143 E CA -0.899 55.546 56.400 0.076 0.000 0.796 143 E CB 0.831 30.549 29.700 0.031 0.000 1.330 143 E HN 0.583 nan 8.360 nan 0.000 0.455 144 Q N 0.632 120.472 119.800 0.067 0.000 2.392 144 Q HA 0.053 4.393 4.340 0.000 0.000 0.262 144 Q C -0.631 175.410 176.000 0.068 0.000 1.003 144 Q CA 0.349 56.193 55.803 0.068 0.000 0.888 144 Q CB 0.451 29.229 28.738 0.065 0.000 1.260 144 Q HN 0.588 nan 8.270 nan 0.000 0.435 145 E N 1.357 121.599 120.200 0.070 0.000 2.238 145 E HA -0.287 4.063 4.350 0.000 0.000 0.219 145 E C -0.537 176.111 176.600 0.080 0.000 1.275 145 E CA 0.249 56.693 56.400 0.072 0.000 0.714 145 E CB -0.906 28.830 29.700 0.060 0.000 1.154 145 E HN 0.453 nan 8.360 nan 0.000 0.363 146 N N -1.435 117.327 118.700 0.104 0.000 2.545 146 N HA 0.322 5.062 4.740 0.000 0.000 0.283 146 N C 0.597 176.218 175.510 0.184 0.000 1.596 146 N CA 0.625 53.747 53.050 0.120 0.000 0.862 146 N CB 0.414 38.951 38.487 0.083 0.000 1.422 146 N HN 0.203 nan 8.380 nan 0.000 0.489 147 A N 0.549 123.492 122.820 0.206 0.000 1.873 147 A HA -0.110 4.210 4.320 0.000 0.000 0.218 147 A C 2.292 180.082 177.584 0.344 0.000 1.193 147 A CA 2.225 54.438 52.037 0.293 0.000 0.629 147 A CB -0.993 18.203 19.000 0.325 0.000 0.826 147 A HN 0.419 nan 8.150 nan 0.000 0.447 148 A N -1.859 121.153 122.820 0.320 0.000 1.883 148 A HA -0.155 4.166 4.320 0.000 0.000 0.217 148 A C 2.192 179.713 177.584 -0.105 0.000 1.186 148 A CA 1.856 53.857 52.037 -0.060 0.000 0.624 148 A CB -0.870 18.141 19.000 0.017 0.000 0.822 148 A HN 0.748 nan 8.150 nan 0.000 0.444 149 Y N 1.004 121.264 120.300 -0.067 0.000 2.145 149 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 149 Y C 2.193 178.062 175.900 -0.053 0.000 1.145 149 Y CA 2.183 60.244 58.100 -0.065 0.000 1.148 149 Y CB -0.560 37.886 38.460 -0.023 0.000 0.981 149 Y HN 0.473 nan 8.280 nan 0.000 0.507 150 N N -0.349 118.419 118.700 0.114 0.000 2.120 150 N HA -0.187 4.553 4.740 0.000 0.000 0.188 150 N C 1.938 177.423 175.510 -0.041 0.000 1.024 150 N CA 0.968 54.042 53.050 0.041 0.000 0.852 150 N CB -0.303 38.255 38.487 0.119 0.000 1.003 150 N HN 0.441 nan 8.380 nan 0.000 0.424 151 A N 0.843 123.645 122.820 -0.031 0.000 1.873 151 A HA -0.138 4.182 4.320 0.000 0.000 0.215 151 A C 2.320 179.802 177.584 -0.170 0.000 1.186 151 A CA 1.754 53.757 52.037 -0.055 0.000 0.616 151 A CB -0.795 18.211 19.000 0.009 0.000 0.823 151 A HN 0.402 nan 8.150 nan 0.000 0.442 152 S N -0.293 115.239 115.700 -0.279 0.000 2.368 152 S HA -0.137 4.333 4.470 0.000 0.000 0.224 152 S C 1.835 176.286 174.600 -0.248 0.000 1.029 152 S CA 1.339 59.371 58.200 -0.279 0.000 0.988 152 S CB -0.254 62.757 63.200 -0.314 0.000 0.838 152 S HN 0.393 nan 8.310 nan 0.000 0.462 153 K N 1.462 121.671 120.400 -0.319 0.000 2.155 153 K HA 0.118 4.438 4.320 0.000 0.000 0.203 153 K C 2.330 178.822 176.600 -0.180 0.000 1.052 153 K CA 1.152 57.258 56.287 -0.301 0.000 0.948 153 K CB -1.221 31.013 32.500 -0.444 0.000 0.728 153 K HN 0.548 nan 8.250 nan 0.000 0.448 154 G N 0.652 109.364 108.800 -0.147 0.000 2.408 154 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 154 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 154 G C 1.664 176.511 174.900 -0.089 0.000 1.150 154 G CA 0.970 46.009 45.100 -0.101 0.000 0.776 154 G HN 0.408 nan 8.290 nan 0.000 0.542 155 G N 0.741 109.485 108.800 -0.095 0.000 2.408 155 G HA2 -0.105 3.855 3.960 0.000 0.000 0.217 155 G HA3 -0.105 3.855 3.960 0.000 0.000 0.217 155 G C 1.717 176.571 174.900 -0.077 0.000 1.150 155 G CA 0.922 45.976 45.100 -0.077 0.000 0.776 155 G HN 0.387 nan 8.290 nan 0.000 0.542 156 L N 0.858 122.023 121.223 -0.097 0.000 2.131 156 L HA 0.029 4.369 4.340 0.000 0.000 0.210 156 L C 2.842 179.672 176.870 -0.066 0.000 1.092 156 L CA 1.216 56.007 54.840 -0.083 0.000 0.759 156 L CB -0.361 41.637 42.059 -0.102 0.000 0.903 156 L HN 0.076 nan 8.230 nan 0.000 0.435 157 V N -0.038 119.833 119.914 -0.072 0.000 2.295 157 V HA -0.272 3.848 4.120 0.000 0.000 0.246 157 V C 2.358 178.422 176.094 -0.049 0.000 1.049 157 V CA 2.027 64.291 62.300 -0.059 0.000 1.024 157 V CB -0.795 30.988 31.823 -0.068 0.000 0.648 157 V HN 0.531 nan 8.190 nan 0.000 0.447 158 N N -0.255 118.414 118.700 -0.050 0.000 2.409 158 N HA -0.082 4.658 4.740 0.000 0.000 0.179 158 N C 1.470 176.958 175.510 -0.036 0.000 1.032 158 N CA 0.636 53.661 53.050 -0.041 0.000 0.898 158 N CB -0.177 38.287 38.487 -0.039 0.000 0.971 158 N HN 0.386 nan 8.380 nan 0.000 0.441 159 L N 0.288 121.488 121.223 -0.038 0.000 2.141 159 L HA -0.032 4.308 4.340 0.000 0.000 0.209 159 L C 1.789 178.642 176.870 -0.029 0.000 1.094 159 L CA 1.650 56.471 54.840 -0.032 0.000 0.763 159 L CB -1.138 40.900 42.059 -0.035 0.000 0.908 159 L HN 0.065 nan 8.230 nan 0.000 0.437 160 T N -0.217 114.318 114.554 -0.031 0.000 2.720 160 T HA -0.178 4.172 4.350 0.000 0.000 0.268 160 T C 1.973 176.657 174.700 -0.027 0.000 1.037 160 T CA 1.730 63.814 62.100 -0.026 0.000 1.144 160 T CB -0.191 68.662 68.868 -0.025 0.000 0.864 160 T HN 0.406 nan 8.240 nan 0.000 0.444 161 R N 0.795 121.277 120.500 -0.030 0.000 2.075 161 R HA -0.021 4.319 4.340 0.000 0.000 0.232 161 R C 2.951 179.234 176.300 -0.028 0.000 1.126 161 R CA 1.420 57.502 56.100 -0.031 0.000 0.963 161 R CB -0.577 29.704 30.300 -0.031 0.000 0.858 161 R HN 0.308 nan 8.270 nan 0.000 0.435 162 S N 1.197 116.881 115.700 -0.025 0.000 2.353 162 S HA -0.113 4.357 4.470 0.000 0.000 0.222 162 S C 2.037 176.625 174.600 -0.021 0.000 1.035 162 S CA 1.083 59.270 58.200 -0.022 0.000 1.025 162 S CB -0.190 62.998 63.200 -0.020 0.000 0.902 162 S HN 0.220 nan 8.310 nan 0.000 0.440 163 L N 1.155 122.366 121.223 -0.020 0.000 2.042 163 L HA -0.088 4.252 4.340 0.000 0.000 0.210 163 L C 3.039 179.895 176.870 -0.022 0.000 1.076 163 L CA 1.270 56.099 54.840 -0.018 0.000 0.749 163 L CB -0.778 41.271 42.059 -0.017 0.000 0.893 163 L HN 0.462 nan 8.230 nan 0.000 0.432 164 A N 0.166 122.970 122.820 -0.027 0.000 1.908 164 A HA -0.171 4.149 4.320 0.000 0.000 0.218 164 A C 2.245 179.809 177.584 -0.034 0.000 1.181 164 A CA 1.528 53.544 52.037 -0.034 0.000 0.627 164 A CB -0.668 18.306 19.000 -0.042 0.000 0.818 164 A HN 0.374 nan 8.150 nan 0.000 0.445 165 L N -0.713 120.492 121.223 -0.031 0.000 2.056 165 L HA -0.140 4.200 4.340 0.000 0.000 0.207 165 L C 1.899 178.757 176.870 -0.021 0.000 1.078 165 L CA 1.382 56.206 54.840 -0.027 0.000 0.749 165 L CB -0.619 41.425 42.059 -0.024 0.000 0.901 165 L HN 0.288 nan 8.230 nan 0.000 0.433 166 D N -0.015 120.374 120.400 -0.018 0.000 2.234 166 D HA -0.037 4.603 4.640 0.000 0.000 0.205 166 D C 2.184 178.476 176.300 -0.013 0.000 0.962 166 D CA 1.017 55.009 54.000 -0.014 0.000 0.855 166 D CB 0.222 41.015 40.800 -0.012 0.000 0.951 166 D HN 0.320 nan 8.370 nan 0.000 0.500 167 L N 0.294 121.507 121.223 -0.016 0.000 2.585 167 L HA 0.229 4.569 4.340 0.000 0.000 0.226 167 L C 2.304 179.165 176.870 -0.015 0.000 1.113 167 L CA -0.027 54.804 54.840 -0.015 0.000 0.876 167 L CB -0.067 41.982 42.059 -0.016 0.000 1.072 167 L HN -0.103 nan 8.230 nan 0.000 0.468 168 A N 1.539 124.349 122.820 -0.018 0.000 1.917 168 A HA -0.138 4.182 4.320 0.000 0.000 0.219 168 A C -0.050 177.530 177.584 -0.008 0.000 1.182 168 A CA 1.674 53.701 52.037 -0.017 0.000 0.633 168 A CB -1.617 17.369 19.000 -0.023 0.000 0.819 168 A HN 0.264 nan 8.150 nan 0.000 0.448 169 P HA -0.086 nan 4.420 nan 0.000 0.219 169 P C 0.748 178.046 177.300 -0.003 0.000 1.146 169 P CA 0.736 63.834 63.100 -0.003 0.000 0.808 169 P CB -0.026 31.672 31.700 -0.004 0.000 0.779 170 L N -1.454 119.766 121.223 -0.006 0.000 2.612 170 L HA 0.177 4.517 4.340 0.000 0.000 0.230 170 L C 0.603 177.470 176.870 -0.005 0.000 1.140 170 L CA 0.543 55.379 54.840 -0.006 0.000 0.896 170 L CB -0.945 41.109 42.059 -0.010 0.000 1.065 170 L HN -0.091 nan 8.230 nan 0.000 0.447 171 R N -0.349 120.150 120.500 -0.002 0.000 3.423 171 R HA -0.171 4.169 4.340 0.000 0.000 0.271 171 R C -0.450 175.849 176.300 -0.001 0.000 1.093 171 R CA 0.444 56.544 56.100 0.001 0.000 0.730 171 R CB -2.207 28.095 30.300 0.004 0.000 1.190 171 R HN 0.270 nan 8.270 nan 0.000 0.437 172 I N 0.904 121.470 120.570 -0.007 0.000 2.389 172 I HA 0.314 4.484 4.170 0.000 0.000 0.288 172 I C 0.564 176.673 176.117 -0.014 0.000 0.999 172 I CA -0.694 60.601 61.300 -0.009 0.000 1.129 172 I CB 1.667 39.660 38.000 -0.013 0.000 1.288 172 I HN 0.023 nan 8.210 nan 0.000 0.444 173 R N 4.736 125.229 120.500 -0.013 0.000 2.457 173 R HA 0.740 5.080 4.340 0.000 0.000 0.284 173 R C -1.132 175.156 176.300 -0.019 0.000 1.024 173 R CA -0.737 55.349 56.100 -0.024 0.000 1.025 173 R CB 2.035 32.318 30.300 -0.028 0.000 1.063 173 R HN 0.323 nan 8.270 nan 0.000 0.493 174 V N 3.160 123.059 119.914 -0.026 0.000 2.569 174 V HA 0.383 4.503 4.120 0.000 0.000 0.301 174 V C -0.562 175.521 176.094 -0.018 0.000 1.044 174 V CA -0.922 61.367 62.300 -0.018 0.000 0.874 174 V CB 1.663 33.474 31.823 -0.019 0.000 1.002 174 V HN 0.809 nan 8.190 nan 0.000 0.424 175 N N 1.968 120.664 118.700 -0.006 0.000 2.697 175 N HA 0.896 5.636 4.740 0.000 0.000 0.272 175 N C -0.823 174.694 175.510 0.012 0.000 1.381 175 N CA -0.459 52.591 53.050 0.001 0.000 0.797 175 N CB 2.794 41.286 38.487 0.008 0.000 1.523 175 N HN 0.799 nan 8.380 nan 0.000 0.518 176 A N 0.100 122.931 122.820 0.018 0.000 2.498 176 A HA 0.686 5.006 4.320 0.000 0.000 0.298 176 A C -0.690 176.915 177.584 0.036 0.000 1.075 176 A CA -0.630 51.419 52.037 0.020 0.000 0.714 176 A CB 1.084 20.085 19.000 0.002 0.000 1.299 176 A HN 0.363 nan 8.150 nan 0.000 0.407 177 V N -1.614 118.324 119.914 0.040 0.000 2.667 177 V HA 0.913 5.033 4.120 0.000 0.000 0.308 177 V C 0.169 176.285 176.094 0.038 0.000 1.048 177 V CA -0.292 62.038 62.300 0.049 0.000 0.928 177 V CB 1.399 33.257 31.823 0.060 0.000 1.004 177 V HN 1.812 nan 8.190 nan 0.000 0.444 178 A N 4.360 127.205 122.820 0.042 0.000 2.664 178 A HA 0.826 5.146 4.320 0.000 0.000 0.338 178 A C -2.715 174.900 177.584 0.052 0.000 1.280 178 A CA -1.670 50.392 52.037 0.042 0.000 0.809 178 A CB 0.328 19.355 19.000 0.044 0.000 1.114 178 A HN 0.734 nan 8.150 nan 0.000 0.479 179 P HA 0.343 nan 4.420 nan 0.000 0.272 179 P C 0.833 178.171 177.300 0.064 0.000 1.223 179 P CA 0.238 63.373 63.100 0.059 0.000 0.784 179 P CB 1.287 33.022 31.700 0.058 0.000 0.923 180 G N 0.520 109.369 108.800 0.082 0.000 2.695 180 G HA2 0.506 4.466 3.960 0.000 0.000 0.213 180 G HA3 0.506 4.466 3.960 0.000 0.000 0.213 180 G C -0.741 174.239 174.900 0.134 0.000 1.406 180 G CA -0.575 44.582 45.100 0.095 0.000 1.049 180 G HN 0.565 nan 8.290 nan 0.000 0.573 181 A N -0.021 122.977 122.820 0.298 0.000 2.476 181 A HA 0.478 4.798 4.320 0.000 0.000 0.275 181 A C -0.164 177.458 177.584 0.063 0.000 1.133 181 A CA 0.055 52.181 52.037 0.147 0.000 0.797 181 A CB -0.439 18.676 19.000 0.191 0.000 1.081 181 A HN 0.323 nan 8.150 nan 0.000 0.510 182 I N 2.351 122.939 120.570 0.030 0.000 2.377 182 I HA 0.304 4.474 4.170 0.000 0.000 0.293 182 I C 0.931 177.057 176.117 0.015 0.000 0.987 182 I CA -0.569 60.737 61.300 0.010 0.000 1.185 182 I CB 1.206 39.218 38.000 0.020 0.000 1.341 182 I HN 0.682 nan 8.210 nan 0.000 0.455 183 A N 5.369 128.192 122.820 0.005 0.000 3.052 183 A HA 0.308 4.628 4.320 0.000 0.000 0.266 183 A C 0.891 178.486 177.584 0.017 0.000 1.855 183 A CA -0.233 51.814 52.037 0.017 0.000 1.473 183 A CB -1.260 17.744 19.000 0.006 0.000 1.038 183 A HN 0.792 nan 8.150 nan 0.000 0.619 184 T N -2.292 112.275 114.554 0.022 0.000 2.902 184 T HA 0.339 4.689 4.350 0.000 0.000 0.280 184 T C 0.853 175.565 174.700 0.021 0.000 0.992 184 T CA -0.333 61.779 62.100 0.019 0.000 1.015 184 T CB 0.937 69.817 68.868 0.020 0.000 1.044 184 T HN 0.538 nan 8.240 nan 0.000 0.520 185 E N 0.569 120.778 120.200 0.015 0.000 2.130 185 E HA -0.186 4.164 4.350 0.000 0.000 0.196 185 E C 2.381 178.992 176.600 0.018 0.000 0.998 185 E CA 1.236 57.644 56.400 0.014 0.000 0.806 185 E CB -0.402 29.303 29.700 0.008 0.000 0.738 185 E HN 0.792 nan 8.360 nan 0.000 0.459 186 A N 0.829 123.659 122.820 0.018 0.000 1.933 186 A HA -0.125 4.195 4.320 0.000 0.000 0.218 186 A C 2.460 180.063 177.584 0.032 0.000 1.175 186 A CA 1.124 53.173 52.037 0.019 0.000 0.628 186 A CB -0.381 18.626 19.000 0.012 0.000 0.814 186 A HN 0.121 nan 8.150 nan 0.000 0.444 187 V N -0.037 119.902 119.914 0.040 0.000 2.488 187 V HA -0.141 3.979 4.120 0.000 0.000 0.246 187 V C 2.418 178.563 176.094 0.085 0.000 1.046 187 V CA 1.421 63.765 62.300 0.073 0.000 1.053 187 V CB -0.650 31.216 31.823 0.073 0.000 0.679 187 V HN 0.545 nan 8.190 nan 0.000 0.458 188 L N 0.740 121.997 121.223 0.055 0.000 2.201 188 L HA -0.169 4.171 4.340 0.000 0.000 0.212 188 L C 2.636 179.526 176.870 0.034 0.000 1.105 188 L CA 1.852 56.718 54.840 0.044 0.000 0.775 188 L CB -0.542 41.533 42.059 0.027 0.000 0.913 188 L HN 0.586 nan 8.230 nan 0.000 0.440 189 E N 0.417 120.636 120.200 0.032 0.000 2.122 189 E HA -0.083 4.267 4.350 0.000 0.000 0.190 189 E C 2.196 178.813 176.600 0.028 0.000 0.977 189 E CA 0.822 57.236 56.400 0.023 0.000 0.820 189 E CB -0.198 29.512 29.700 0.018 0.000 0.770 189 E HN 0.300 nan 8.360 nan 0.000 0.462 190 A N 1.634 124.483 122.820 0.049 0.000 2.019 190 A HA 0.018 4.338 4.320 0.000 0.000 0.219 190 A C 1.471 179.084 177.584 0.049 0.000 1.164 190 A CA 0.586 52.661 52.037 0.064 0.000 0.644 190 A CB -0.594 18.471 19.000 0.109 0.000 0.805 190 A HN 0.231 nan 8.150 nan 0.000 0.449 200 T N 1.353 115.746 114.554 -0.269 0.000 2.759 200 T HA -0.118 4.232 4.350 0.000 0.000 0.269 200 T C 1.563 175.983 174.700 -0.468 0.000 1.042 200 T CA 1.769 63.569 62.100 -0.500 0.000 1.140 200 T CB -0.258 68.335 68.868 -0.459 0.000 0.864 200 T HN 0.118 nan 8.240 nan 0.000 0.455 201 R N 1.260 121.627 120.500 -0.222 0.000 2.070 201 R HA 0.069 4.409 4.340 0.000 0.000 0.232 201 R C 2.542 178.828 176.300 -0.023 0.000 1.138 201 R CA 1.468 57.514 56.100 -0.089 0.000 0.936 201 R CB -0.266 30.005 30.300 -0.048 0.000 0.839 201 R HN 0.309 nan 8.270 nan 0.000 0.429 202 R N 0.170 120.646 120.500 -0.038 0.000 2.083 202 R HA -0.133 4.207 4.340 0.000 0.000 0.237 202 R C 1.864 178.195 176.300 0.050 0.000 1.137 202 R CA 1.778 57.882 56.100 0.006 0.000 0.951 202 R CB -0.528 29.765 30.300 -0.012 0.000 0.851 202 R HN 0.308 nan 8.270 nan 0.000 0.434 203 D N -0.314 120.084 120.400 -0.003 0.000 2.092 203 D HA -0.189 4.451 4.640 0.000 0.000 0.193 203 D C 1.743 178.267 176.300 0.372 0.000 0.994 203 D CA 1.133 55.184 54.000 0.086 0.000 0.828 203 D CB -0.373 40.373 40.800 -0.090 0.000 0.963 203 D HN 0.341 nan 8.370 nan 0.000 0.450 204 W N 1.218 122.549 121.300 0.051 0.000 2.358 204 W HA -0.141 4.519 4.660 0.000 0.000 0.303 204 W C 2.426 179.053 176.519 0.180 0.000 1.208 204 W CA 0.322 57.721 57.345 0.092 0.000 1.274 204 W CB -0.088 29.418 29.460 0.077 0.000 1.138 204 W HN 0.094 nan 8.180 nan 0.000 0.515 205 E N 0.263 120.684 120.200 0.369 0.000 2.077 205 E HA -0.204 4.146 4.350 0.000 0.000 0.193 205 E C 1.244 178.022 176.600 0.296 0.000 0.989 205 E CA 1.233 57.779 56.400 0.244 0.000 0.800 205 E CB -0.348 29.418 29.700 0.110 0.000 0.746 205 E HN 0.127 nan 8.360 nan 0.000 0.452 206 D N 0.384 120.913 120.400 0.215 0.000 2.392 206 D HA -0.047 4.593 4.640 0.000 0.000 0.228 206 D C 1.414 177.790 176.300 0.127 0.000 1.003 206 D CA 0.418 54.508 54.000 0.150 0.000 0.917 206 D CB 0.042 40.903 40.800 0.101 0.000 0.890 206 D HN 0.180 nan 8.370 nan 0.000 0.532 207 L N -0.272 121.042 121.223 0.152 0.000 2.418 207 L HA -0.006 4.334 4.340 0.000 0.000 0.218 207 L C 0.085 176.790 176.870 -0.275 0.000 1.125 207 L CA 0.566 55.343 54.840 -0.105 0.000 0.835 207 L CB -0.097 41.808 42.059 -0.257 0.000 0.953 207 L HN 0.041 nan 8.230 nan 0.000 0.454 208 H N -2.116 116.946 119.070 -0.014 0.000 2.529 208 H HA 0.421 4.977 4.556 0.000 0.000 0.348 208 H C 0.807 176.122 175.328 -0.022 0.000 1.152 208 H CA -0.272 55.757 56.048 -0.031 0.000 1.202 208 H CB 1.370 31.120 29.762 -0.019 0.000 1.562 208 H HN -0.117 nan 8.280 nan 0.000 0.515 209 A N 1.984 124.853 122.820 0.081 0.000 1.972 209 A HA -0.080 4.240 4.320 0.000 0.000 0.219 209 A C 1.709 179.321 177.584 0.045 0.000 1.169 209 A CA 1.147 53.208 52.037 0.039 0.000 0.635 209 A CB -0.662 18.344 19.000 0.011 0.000 0.810 209 A HN 0.692 nan 8.150 nan 0.000 0.446 210 L N -1.577 119.681 121.223 0.058 0.000 2.610 210 L HA 0.031 4.371 4.340 0.000 0.000 0.232 210 L C 0.516 177.398 176.870 0.020 0.000 1.149 210 L CA 0.101 54.956 54.840 0.025 0.000 0.872 210 L CB -0.318 41.744 42.059 0.004 0.000 0.992 210 L HN 0.387 nan 8.230 nan 0.000 0.447 211 R N 1.157 121.689 120.500 0.053 0.000 3.322 211 R HA -0.205 4.135 4.340 0.000 0.000 0.253 211 R C -0.174 176.132 176.300 0.011 0.000 0.987 211 R CA 0.623 56.754 56.100 0.052 0.000 0.666 211 R CB -1.735 28.587 30.300 0.037 0.000 1.072 211 R HN 0.593 nan 8.270 nan 0.000 0.447 212 R N -1.448 119.021 120.500 -0.052 0.000 2.712 212 R HA 0.464 4.804 4.340 0.000 0.000 0.272 212 R C -1.073 175.068 176.300 -0.265 0.000 1.032 212 R CA -1.212 54.830 56.100 -0.097 0.000 0.874 212 R CB 0.962 31.221 30.300 -0.069 0.000 1.256 212 R HN -0.006 nan 8.270 nan 0.000 0.468 213 L N 1.082 122.189 121.223 -0.193 0.000 2.418 213 L HA 0.499 4.839 4.340 0.000 0.000 0.265 213 L C 0.998 177.754 176.870 -0.191 0.000 1.143 213 L CA -0.363 54.331 54.840 -0.244 0.000 0.809 213 L CB 1.046 43.060 42.059 -0.075 0.000 1.124 213 L HN 0.903 nan 8.230 nan 0.000 0.456 214 G N 1.112 109.806 108.800 -0.176 0.000 2.504 214 G HA2 0.366 4.326 3.960 0.000 0.000 0.288 214 G HA3 0.366 4.326 3.960 0.000 0.000 0.288 214 G C -0.691 174.181 174.900 -0.046 0.000 1.182 214 G CA -0.610 44.435 45.100 -0.091 0.000 0.894 214 G HN 0.538 nan 8.290 nan 0.000 0.521 215 K N 1.645 122.027 120.400 -0.030 0.000 2.110 215 K HA 0.248 4.568 4.320 0.000 0.000 0.263 215 K C -1.739 174.858 176.600 -0.005 0.000 0.975 215 K CA -1.628 54.650 56.287 -0.015 0.000 0.895 215 K CB 2.364 34.855 32.500 -0.015 0.000 1.060 215 K HN 0.086 nan 8.250 nan 0.000 0.448 216 P HA -0.190 nan 4.420 nan 0.000 0.216 216 P C 0.304 177.608 177.300 0.007 0.000 1.150 216 P CA 1.328 64.433 63.100 0.009 0.000 0.843 216 P CB 0.312 32.020 31.700 0.012 0.000 0.787 217 E N -0.290 119.910 120.200 0.001 0.000 2.153 217 E HA -0.181 4.169 4.350 0.000 0.000 0.194 217 E C 1.827 178.422 176.600 -0.007 0.000 0.988 217 E CA 1.112 57.510 56.400 -0.004 0.000 0.811 217 E CB -0.771 28.925 29.700 -0.006 0.000 0.746 217 E HN 0.453 nan 8.360 nan 0.000 0.466 218 E N -0.124 120.072 120.200 -0.006 0.000 2.152 218 E HA -0.092 4.258 4.350 0.000 0.000 0.192 218 E C 1.918 178.520 176.600 0.003 0.000 0.983 218 E CA 0.852 57.249 56.400 -0.006 0.000 0.818 218 E CB 0.131 29.825 29.700 -0.010 0.000 0.758 218 E HN 0.089 nan 8.360 nan 0.000 0.467 219 V N 1.298 121.218 119.914 0.010 0.000 2.379 219 V HA -0.199 3.921 4.120 0.000 0.000 0.245 219 V C 2.337 178.443 176.094 0.020 0.000 1.044 219 V CA 1.639 63.953 62.300 0.023 0.000 1.036 219 V CB -0.587 31.254 31.823 0.030 0.000 0.664 219 V HN 0.284 nan 8.190 nan 0.000 0.453 220 A N -0.243 122.580 122.820 0.005 0.000 1.908 220 A HA -0.233 4.087 4.320 0.000 0.000 0.218 220 A C 2.179 179.733 177.584 -0.050 0.000 1.181 220 A CA 1.781 53.804 52.037 -0.022 0.000 0.627 220 A CB -0.436 18.545 19.000 -0.032 0.000 0.818 220 A HN 0.509 nan 8.150 nan 0.000 0.445 221 E N -0.100 120.085 120.200 -0.025 0.000 2.110 221 E HA -0.147 4.203 4.350 0.000 0.000 0.193 221 E C 2.321 178.948 176.600 0.046 0.000 0.988 221 E CA 1.276 57.671 56.400 -0.009 0.000 0.804 221 E CB -0.618 29.079 29.700 -0.006 0.000 0.745 221 E HN 0.603 nan 8.360 nan 0.000 0.458 222 A N 0.872 123.726 122.820 0.056 0.000 1.930 222 A HA -0.107 4.213 4.320 0.000 0.000 0.217 222 A C 2.610 180.289 177.584 0.158 0.000 1.175 222 A CA 1.244 53.353 52.037 0.120 0.000 0.627 222 A CB -0.553 18.498 19.000 0.086 0.000 0.815 222 A HN 0.133 nan 8.150 nan 0.000 0.443 223 V N 0.192 120.156 119.914 0.084 0.000 2.343 223 V HA -0.256 3.864 4.120 0.000 0.000 0.247 223 V C 2.554 178.684 176.094 0.060 0.000 1.051 223 V CA 1.868 64.218 62.300 0.083 0.000 1.036 223 V CB -0.781 31.087 31.823 0.075 0.000 0.654 223 V HN 0.565 nan 8.190 nan 0.000 0.451 224 L N -1.119 120.060 121.223 -0.073 0.000 2.012 224 L HA -0.215 4.125 4.340 0.000 0.000 0.210 224 L C 2.417 179.421 176.870 0.224 0.000 1.073 224 L CA 2.060 56.836 54.840 -0.106 0.000 0.748 224 L CB -0.633 41.339 42.059 -0.144 0.000 0.891 224 L HN 0.401 nan 8.230 nan 0.000 0.431 225 F N 0.784 120.780 119.950 0.077 0.000 2.069 225 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 225 F C 2.198 178.069 175.800 0.120 0.000 1.113 225 F CA 1.617 59.670 58.000 0.089 0.000 1.214 225 F CB -0.342 38.685 39.000 0.046 0.000 0.978 225 F HN -0.121 nan 8.300 nan 0.000 0.474 226 L N -0.129 121.056 121.223 -0.063 0.000 2.191 226 L HA -0.130 4.210 4.340 0.000 0.000 0.212 226 L C 2.510 179.350 176.870 -0.050 0.000 1.103 226 L CA 0.994 55.744 54.840 -0.150 0.000 0.769 226 L CB -0.984 41.099 42.059 0.039 0.000 0.908 226 L HN 0.298 nan 8.230 nan 0.000 0.438 227 A N -0.736 122.160 122.820 0.125 0.000 2.178 227 A HA 0.056 4.376 4.320 0.000 0.000 0.211 227 A C 1.358 179.188 177.584 0.411 0.000 1.157 227 A CA 0.466 52.665 52.037 0.271 0.000 0.780 227 A CB -0.176 19.052 19.000 0.379 0.000 0.828 227 A HN 0.416 nan 8.150 nan 0.000 0.476 228 S N -0.749 115.102 115.700 0.252 0.000 2.693 228 S HA 0.305 4.775 4.470 0.000 0.000 0.276 228 S C 0.449 174.982 174.600 -0.112 0.000 1.192 228 S CA -0.175 58.025 58.200 0.000 0.000 0.994 228 S CB 0.854 63.978 63.200 -0.128 0.000 1.012 228 S HN 0.366 nan 8.310 nan 0.000 0.550 229 E N 0.225 120.340 120.200 -0.142 0.000 2.409 229 E HA -0.061 4.289 4.350 0.000 0.000 0.198 229 E C 1.330 177.879 176.600 -0.085 0.000 1.024 229 E CA 0.395 56.739 56.400 -0.093 0.000 0.861 229 E CB -0.006 29.643 29.700 -0.084 0.000 0.788 229 E HN 0.458 nan 8.360 nan 0.000 0.521 230 K N 0.321 120.656 120.400 -0.107 0.000 2.283 230 K HA -0.043 4.277 4.320 0.000 0.000 0.202 230 K C 1.302 177.839 176.600 -0.106 0.000 1.048 230 K CA 0.634 56.903 56.287 -0.030 0.000 0.948 230 K CB 0.166 32.729 32.500 0.106 0.000 0.742 230 K HN 0.022 nan 8.250 nan 0.000 0.458 231 A N 1.347 123.968 122.820 -0.332 0.000 2.684 231 A HA 0.096 4.416 4.320 0.000 0.000 0.288 231 A C 1.561 179.077 177.584 -0.112 0.000 1.337 231 A CA 0.060 51.882 52.037 -0.359 0.000 0.946 231 A CB -0.334 18.235 19.000 -0.720 0.000 1.093 231 A HN 0.224 nan 8.150 nan 0.000 0.543 232 S N -1.040 114.646 115.700 -0.023 0.000 2.419 232 S HA -0.137 4.333 4.470 0.000 0.000 0.235 232 S C 0.905 175.593 174.600 0.147 0.000 1.019 232 S CA 1.220 59.446 58.200 0.045 0.000 0.982 232 S CB -0.437 62.794 63.200 0.053 0.000 0.789 232 S HN 0.530 nan 8.310 nan 0.000 0.490 233 F N 1.595 121.532 119.950 -0.021 0.000 2.708 233 F HA 0.552 5.079 4.527 0.000 0.000 0.300 233 F C -0.327 175.474 175.800 0.002 0.000 1.118 233 F CA -1.798 56.199 58.000 -0.004 0.000 1.307 233 F CB 0.225 39.231 39.000 0.009 0.000 0.986 233 F HN 0.046 nan 8.300 nan 0.000 0.522 234 I N 0.660 121.199 120.570 -0.053 0.000 2.382 234 I HA 0.353 4.523 4.170 0.000 0.000 0.286 234 I C -0.112 175.940 176.117 -0.109 0.000 1.002 234 I CA -0.356 60.892 61.300 -0.087 0.000 1.135 234 I CB 1.760 39.750 38.000 -0.016 0.000 1.288 234 I HN -0.113 nan 8.210 nan 0.000 0.448 235 T N 3.302 117.774 114.554 -0.136 0.000 2.932 235 T HA 0.534 4.884 4.350 0.000 0.000 0.318 235 T C 0.408 175.054 174.700 -0.089 0.000 1.265 235 T CA 0.372 62.411 62.100 -0.102 0.000 1.036 235 T CB 1.533 70.334 68.868 -0.110 0.000 1.209 235 T HN 0.968 nan 8.240 nan 0.000 0.484 236 G N 1.667 110.432 108.800 -0.058 0.000 2.155 236 G HA2 0.020 3.980 3.960 0.000 0.000 0.257 236 G HA3 0.020 3.980 3.960 0.000 0.000 0.257 236 G C 0.324 175.202 174.900 -0.035 0.000 0.983 236 G CA 0.336 45.408 45.100 -0.047 0.000 0.676 236 G HN 1.308 nan 8.290 nan 0.000 0.528 237 A N 0.097 122.902 122.820 -0.026 0.000 2.304 237 A HA 0.775 5.095 4.320 0.000 0.000 0.301 237 A C 0.152 177.740 177.584 0.008 0.000 1.132 237 A CA -0.470 51.563 52.037 -0.006 0.000 0.819 237 A CB 0.635 19.641 19.000 0.009 0.000 1.094 237 A HN 0.615 nan 8.150 nan 0.000 0.492 238 I N 2.828 123.406 120.570 0.012 0.000 2.390 238 I HA 0.245 4.415 4.170 0.000 0.000 0.283 238 I C -0.775 175.362 176.117 0.033 0.000 1.016 238 I CA -0.391 60.919 61.300 0.016 0.000 1.151 238 I CB 0.833 38.834 38.000 0.001 0.000 1.293 238 I HN 0.523 nan 8.210 nan 0.000 0.458 239 L N 10.011 131.263 121.223 0.048 0.000 2.262 239 L HA 0.633 4.973 4.340 0.000 0.000 0.288 239 L C -2.553 174.348 176.870 0.052 0.000 1.035 239 L CA -1.647 53.228 54.840 0.058 0.000 0.820 239 L CB 1.248 43.359 42.059 0.087 0.000 1.204 239 L HN 0.215 nan 8.230 nan 0.000 0.424 240 P HA 0.198 nan 4.420 nan 0.000 0.275 240 P C -1.064 176.260 177.300 0.040 0.000 1.227 240 P CA -0.139 62.988 63.100 0.045 0.000 0.781 240 P CB 1.070 32.796 31.700 0.043 0.000 0.906 241 V N 3.009 122.949 119.914 0.044 0.000 2.384 241 V HA 0.180 4.300 4.120 0.000 0.000 0.257 241 V C -0.085 176.043 176.094 0.055 0.000 0.969 241 V CA -0.202 62.122 62.300 0.040 0.000 0.910 241 V CB 0.558 32.405 31.823 0.040 0.000 1.150 241 V HN 0.633 nan 8.190 nan 0.000 0.481 242 D N 0.778 121.216 120.400 0.063 0.000 2.620 242 D HA 0.210 4.850 4.640 0.000 0.000 0.260 242 D C 1.361 177.778 176.300 0.195 0.000 1.367 242 D CA 0.201 54.274 54.000 0.121 0.000 0.805 242 D CB 0.560 41.385 40.800 0.043 0.000 1.096 242 D HN 0.529 nan 8.370 nan 0.000 0.488 243 G N 0.312 109.178 108.800 0.109 0.000 2.258 243 G HA2 -0.072 3.888 3.960 0.000 0.000 0.274 243 G HA3 -0.072 3.888 3.960 0.000 0.000 0.274 243 G C 1.232 176.182 174.900 0.083 0.000 1.021 243 G CA 0.650 45.806 45.100 0.094 0.000 0.798 243 G HN 1.487 nan 8.290 nan 0.000 0.507 244 G N -1.380 107.440 108.800 0.032 0.000 2.157 244 G HA2 -0.277 3.683 3.960 0.000 0.000 0.239 244 G HA3 -0.277 3.683 3.960 0.000 0.000 0.239 244 G C 1.083 175.935 174.900 -0.081 0.000 0.982 244 G CA 1.342 46.432 45.100 -0.017 0.000 0.650 244 G HN 1.320 nan 8.290 nan 0.000 0.527 245 M N 1.036 120.566 119.600 -0.117 0.000 2.073 245 M HA -0.124 4.356 4.480 0.000 0.000 0.258 245 M C 2.621 178.718 176.300 -0.340 0.000 1.070 245 M CA 2.920 58.055 55.300 -0.276 0.000 1.103 245 M CB -0.369 31.993 32.600 -0.396 0.000 1.321 245 M HN 0.602 nan 8.290 nan 0.000 0.405 246 T N -1.877 112.507 114.554 -0.284 0.000 3.215 246 T HA 0.269 4.619 4.350 0.000 0.000 0.254 246 T C 1.307 175.830 174.700 -0.296 0.000 1.149 246 T CA 0.538 62.420 62.100 -0.363 0.000 1.042 246 T CB -0.450 68.336 68.868 -0.136 0.000 0.966 246 T HN 0.458 nan 8.240 nan 0.000 0.534 247 A N 0.364 123.049 122.820 -0.224 0.000 2.132 247 A HA 0.540 4.860 4.320 0.000 0.000 0.213 247 A C 1.213 178.688 177.584 -0.182 0.000 1.154 247 A CA 0.132 52.080 52.037 -0.149 0.000 0.753 247 A CB 0.062 19.012 19.000 -0.084 0.000 0.826 247 A HN 0.518 nan 8.150 nan 0.000 0.469 248 S N -3.137 112.387 115.700 -0.293 0.000 2.547 248 S HA 0.600 5.070 4.470 0.000 0.000 0.270 248 S C -0.660 173.700 174.600 -0.399 0.000 1.150 248 S CA -0.495 57.557 58.200 -0.247 0.000 0.850 248 S CB 0.568 63.707 63.200 -0.101 0.000 1.118 248 S HN 0.118 nan 8.310 nan 0.000 0.461 249 F N 1.738 121.637 119.950 -0.083 0.000 2.717 249 F HA 0.365 4.892 4.527 0.000 0.000 0.295 249 F C 0.917 176.684 175.800 -0.055 0.000 1.117 249 F CA -0.193 57.754 58.000 -0.089 0.000 1.361 249 F CB 0.163 39.119 39.000 -0.074 0.000 1.112 249 F HN 0.576 nan 8.300 nan 0.000 0.594 250 M N 0.000 119.670 119.600 0.117 0.000 2.572 250 M HA 0.000 4.480 4.480 0.000 0.000 0.227 250 M CA 0.000 55.343 55.300 0.072 0.000 0.988 250 M CB 0.000 32.636 32.600 0.059 0.000 1.302 250 M HN 0.000 nan 8.290 nan 0.000 0.411