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 3mmb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SETPLLDELE KGPWPSFVKE IKKTAELMEK AAAEGKDVKM PKGARGLLKQ DATA SEQUENCE LEISYKDKKT HWKHGGIVSV VGYGGGVIGR YSDLGEQIPE VEHFHTMRIN DATA SEQUENCE QPSGWFYSTK ALRGLCDVWE KWGSGLTNFH GSTGDIIFLG TRSEYLQPCF DATA SEQUENCE EDLGNLEIPF DIGGSGSDLR TPSACMGPAL CEFACYDTLE LCYDLTMTYQ DATA SEQUENCE DELHRPMWPY KFKIKCAGCP NDCVASKARS DFAIIGTWKD DIKVDQEAVK DATA SEQUENCE EYASWMDIEN EVVKLCPTGA IKWDGKELTI DNRECVRCMH CINKMPKALK DATA SEQUENCE PGDERGATIL IGGKAPFVEG AVIGWVAVPF VEVEKPYDEI KEILEAIWDW DATA SEQUENCE WDEEGKFRER IGELIWRKGM REFLKVIGRE ADVRMVKAPR NNPFMFFEKD DATA SEQUENCE ELKPSAYTEE LKKRGMW 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 1 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 2 E N 1.350 121.529 120.200 -0.035 0.000 2.216 2 E HA 0.008 4.357 4.350 -0.001 0.000 0.192 2 E C 0.716 177.289 176.600 -0.045 0.000 0.988 2 E CA 1.435 57.812 56.400 -0.039 0.000 0.834 2 E CB 0.154 29.828 29.700 -0.042 0.000 0.772 2 E HN 0.733 nan 8.360 nan 0.000 0.479 3 T N -1.473 113.050 114.554 -0.051 0.000 3.504 3 T HA 0.261 4.611 4.350 -0.001 0.000 0.286 3 T C -2.278 172.389 174.700 -0.055 0.000 1.530 3 T CA -1.601 60.460 62.100 -0.064 0.000 1.652 3 T CB 1.408 70.221 68.868 -0.093 0.000 0.895 3 T HN -0.176 nan 8.240 nan 0.000 0.674 4 P HA 0.054 nan 4.420 nan 0.000 0.220 4 P C 1.611 178.911 177.300 0.001 0.000 1.152 4 P CA 0.365 63.456 63.100 -0.015 0.000 0.812 4 P CB 0.270 31.968 31.700 -0.003 0.000 0.792 5 L N -1.187 120.046 121.223 0.016 0.000 2.109 5 L HA -0.067 4.272 4.340 -0.001 0.000 0.207 5 L C 2.662 179.549 176.870 0.029 0.000 1.086 5 L CA 1.110 55.991 54.840 0.069 0.000 0.760 5 L CB -0.816 41.334 42.059 0.153 0.000 0.910 5 L HN -0.070 nan 8.230 nan 0.000 0.437 6 L N -0.655 120.510 121.223 -0.097 0.000 2.131 6 L HA -0.142 4.198 4.340 -0.001 0.000 0.206 6 L C 2.026 178.813 176.870 -0.139 0.000 1.087 6 L CA 0.634 55.356 54.840 -0.197 0.000 0.767 6 L CB -0.549 41.323 42.059 -0.312 0.000 0.917 6 L HN 0.172 nan 8.230 nan 0.000 0.441 7 D N 0.180 120.524 120.400 -0.093 0.000 2.203 7 D HA -0.206 4.433 4.640 -0.001 0.000 0.199 7 D C 2.099 178.377 176.300 -0.036 0.000 0.997 7 D CA 0.988 54.948 54.000 -0.067 0.000 0.863 7 D CB -0.062 40.712 40.800 -0.044 0.000 0.928 7 D HN 0.264 nan 8.370 nan 0.000 0.458 8 E N -0.167 120.031 120.200 -0.004 0.000 2.150 8 E HA -0.045 4.305 4.350 -0.001 0.000 0.193 8 E C 1.869 178.491 176.600 0.038 0.000 0.985 8 E CA 0.333 56.751 56.400 0.029 0.000 0.814 8 E CB -0.044 29.694 29.700 0.062 0.000 0.752 8 E HN 0.401 nan 8.360 nan 0.000 0.466 9 L N 0.617 121.854 121.223 0.024 0.000 2.629 9 L HA 0.080 4.420 4.340 -0.001 0.000 0.230 9 L C 1.579 178.428 176.870 -0.034 0.000 1.151 9 L CA 0.121 54.986 54.840 0.041 0.000 0.924 9 L CB -0.020 42.102 42.059 0.105 0.000 1.137 9 L HN -0.025 nan 8.230 nan 0.000 0.457 10 E N 0.155 120.323 120.200 -0.053 0.000 2.442 10 E HA 0.016 4.365 4.350 -0.001 0.000 0.195 10 E C 0.304 176.899 176.600 -0.007 0.000 1.030 10 E CA 0.200 56.568 56.400 -0.052 0.000 0.869 10 E CB 0.473 30.132 29.700 -0.068 0.000 0.857 10 E HN 0.384 nan 8.360 nan 0.000 0.505 11 K N 0.135 120.546 120.400 0.018 0.000 2.098 11 K HA 0.474 4.793 4.320 -0.001 0.000 0.257 11 K C 0.014 176.653 176.600 0.065 0.000 0.999 11 K CA 0.082 56.390 56.287 0.034 0.000 0.924 11 K CB 1.518 34.039 32.500 0.035 0.000 1.028 11 K HN 0.102 nan 8.250 nan 0.000 0.466 12 G N 1.759 110.598 108.800 0.066 0.000 2.712 12 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.686 12 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.686 12 G C -1.783 173.183 174.900 0.110 0.000 1.181 12 G CA -1.010 44.146 45.100 0.094 0.000 0.762 12 G HN 0.464 nan 8.290 nan 0.000 0.641 13 P HA -0.080 nan 4.420 nan 0.000 0.216 13 P C 1.113 178.503 177.300 0.149 0.000 1.150 13 P CA 1.313 64.487 63.100 0.122 0.000 0.843 13 P CB 0.014 31.797 31.700 0.138 0.000 0.787 14 W N 3.076 124.396 121.300 0.034 0.000 2.190 14 W HA 0.138 4.798 4.660 -0.001 0.000 0.330 14 W C -2.183 174.364 176.519 0.048 0.000 1.299 14 W CA -1.646 55.724 57.345 0.042 0.000 1.215 14 W CB 0.218 29.710 29.460 0.052 0.000 1.147 14 W HN -0.069 nan 8.180 nan 0.000 0.563 15 P HA -0.036 nan 4.420 nan 0.000 0.268 15 P C -0.650 176.566 177.300 -0.140 0.000 1.205 15 P CA 0.133 63.003 63.100 -0.382 0.000 0.771 15 P CB 1.134 32.539 31.700 -0.492 0.000 0.858 16 S N 1.744 117.424 115.700 -0.033 0.000 2.499 16 S HA 0.290 4.760 4.470 -0.001 0.000 0.279 16 S C 1.082 175.713 174.600 0.051 0.000 1.219 16 S CA -0.804 57.419 58.200 0.039 0.000 1.062 16 S CB -0.239 62.934 63.200 -0.046 0.000 0.978 16 S HN 0.389 nan 8.310 nan 0.000 0.489 17 F N 4.581 124.570 119.950 0.066 0.000 2.259 17 F HA 0.072 4.599 4.527 -0.001 0.000 0.298 17 F C 1.543 177.370 175.800 0.045 0.000 1.088 17 F CA 0.692 58.731 58.000 0.066 0.000 1.358 17 F CB -0.830 38.233 39.000 0.106 0.000 1.040 17 F HN 0.396 nan 8.300 nan 0.000 0.505 18 V N 1.445 120.810 119.914 -0.915 0.000 2.295 18 V HA -0.318 3.802 4.120 -0.001 0.000 0.246 18 V C 2.690 178.618 176.094 -0.277 0.000 1.049 18 V CA 2.363 64.250 62.300 -0.690 0.000 1.024 18 V CB -0.949 30.465 31.823 -0.682 0.000 0.648 18 V HN 0.451 nan 8.190 nan 0.000 0.447 19 K N -0.017 120.268 120.400 -0.192 0.000 2.074 19 K HA -0.239 4.080 4.320 -0.001 0.000 0.209 19 K C 2.129 178.695 176.600 -0.056 0.000 1.048 19 K CA 1.770 57.997 56.287 -0.101 0.000 0.926 19 K CB -0.116 32.337 32.500 -0.077 0.000 0.713 19 K HN 0.454 nan 8.250 nan 0.000 0.444 20 E N 0.599 120.786 120.200 -0.021 0.000 2.106 20 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 20 E C 2.111 178.736 176.600 0.042 0.000 0.984 20 E CA 1.065 57.481 56.400 0.027 0.000 0.806 20 E CB -0.096 29.652 29.700 0.081 0.000 0.750 20 E HN 0.478 nan 8.360 nan 0.000 0.458 21 I N 1.167 121.758 120.570 0.035 0.000 2.162 21 I HA -0.251 3.918 4.170 -0.001 0.000 0.238 21 I C 2.402 178.529 176.117 0.016 0.000 1.076 21 I CA 0.999 62.332 61.300 0.055 0.000 1.353 21 I CB -0.350 37.689 38.000 0.064 0.000 1.063 21 I HN 0.009 nan 8.210 nan 0.000 0.408 22 K N 0.941 121.323 120.400 -0.030 0.000 2.107 22 K HA -0.307 4.013 4.320 -0.001 0.000 0.211 22 K C 2.165 178.750 176.600 -0.025 0.000 1.049 22 K CA 1.860 58.124 56.287 -0.038 0.000 0.927 22 K CB -0.316 32.146 32.500 -0.064 0.000 0.714 22 K HN 0.271 nan 8.250 nan 0.000 0.452 23 K N 0.590 120.978 120.400 -0.021 0.000 2.026 23 K HA -0.132 4.188 4.320 -0.001 0.000 0.208 23 K C 2.063 178.656 176.600 -0.012 0.000 1.048 23 K CA 1.900 58.175 56.287 -0.020 0.000 0.929 23 K CB -0.067 32.422 32.500 -0.018 0.000 0.713 23 K HN 0.088 nan 8.250 nan 0.000 0.439 24 T N 1.112 115.668 114.554 0.004 0.000 2.684 24 T HA -0.192 4.158 4.350 -0.001 0.000 0.267 24 T C 1.903 176.601 174.700 -0.004 0.000 1.036 24 T CA 1.475 63.580 62.100 0.009 0.000 1.148 24 T CB -0.460 68.436 68.868 0.046 0.000 0.863 24 T HN 0.427 nan 8.240 nan 0.000 0.436 25 A N 2.019 124.841 122.820 0.002 0.000 1.849 25 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 25 A C 2.217 179.789 177.584 -0.020 0.000 1.202 25 A CA 2.107 54.141 52.037 -0.006 0.000 0.629 25 A CB -0.855 18.140 19.000 -0.008 0.000 0.834 25 A HN 0.650 nan 8.150 nan 0.000 0.447 26 E N -0.292 119.894 120.200 -0.024 0.000 2.070 26 E HA -0.208 4.142 4.350 -0.001 0.000 0.197 26 E C 1.917 178.497 176.600 -0.033 0.000 1.004 26 E CA 1.561 57.944 56.400 -0.029 0.000 0.805 26 E CB -0.364 29.319 29.700 -0.029 0.000 0.744 26 E HN 0.639 nan 8.360 nan 0.000 0.451 27 L N -0.024 121.179 121.223 -0.033 0.000 2.307 27 L HA -0.003 4.337 4.340 -0.001 0.000 0.211 27 L C 2.421 179.260 176.870 -0.051 0.000 1.099 27 L CA 0.185 55.002 54.840 -0.039 0.000 0.816 27 L CB -0.115 41.923 42.059 -0.036 0.000 0.952 27 L HN 0.162 nan 8.230 nan 0.000 0.455 28 M N -0.345 119.222 119.600 -0.054 0.000 2.229 28 M HA -0.150 4.329 4.480 -0.001 0.000 0.264 28 M C 1.940 178.196 176.300 -0.073 0.000 1.063 28 M CA 1.603 56.857 55.300 -0.076 0.000 1.114 28 M CB -0.629 31.923 32.600 -0.081 0.000 1.387 28 M HN 0.275 nan 8.290 nan 0.000 0.420 29 E N -0.213 119.955 120.200 -0.054 0.000 2.208 29 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 29 E C 2.012 178.583 176.600 -0.049 0.000 0.988 29 E CA 0.811 57.181 56.400 -0.049 0.000 0.828 29 E CB 0.144 29.822 29.700 -0.038 0.000 0.763 29 E HN 0.410 nan 8.360 nan 0.000 0.478 30 K N 0.794 121.166 120.400 -0.048 0.000 2.044 30 K HA 0.000 4.320 4.320 -0.001 0.000 0.204 30 K C 2.145 178.714 176.600 -0.053 0.000 1.045 30 K CA 0.963 57.223 56.287 -0.046 0.000 0.951 30 K CB -0.076 32.400 32.500 -0.040 0.000 0.738 30 K HN 0.043 nan 8.250 nan 0.000 0.443 31 A N 1.298 124.081 122.820 -0.062 0.000 1.892 31 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 31 A C 2.379 179.915 177.584 -0.080 0.000 1.188 31 A CA 2.264 54.258 52.037 -0.072 0.000 0.631 31 A CB -1.118 17.831 19.000 -0.085 0.000 0.822 31 A HN 0.516 nan 8.150 nan 0.000 0.447 32 A N -0.751 122.017 122.820 -0.087 0.000 1.969 32 A HA 0.273 4.593 4.320 -0.001 0.000 0.218 32 A C 2.352 179.894 177.584 -0.071 0.000 1.169 32 A CA 1.783 53.766 52.037 -0.091 0.000 0.635 32 A CB -0.715 18.226 19.000 -0.097 0.000 0.810 32 A HN 1.088 nan 8.150 nan 0.000 0.445 33 A N 0.362 123.147 122.820 -0.058 0.000 2.123 33 A HA 0.019 4.339 4.320 -0.001 0.000 0.214 33 A C 1.576 179.133 177.584 -0.045 0.000 1.152 33 A CA 1.118 53.127 52.037 -0.047 0.000 0.728 33 A CB -0.333 18.642 19.000 -0.041 0.000 0.814 33 A HN 0.728 nan 8.150 nan 0.000 0.464 34 E N -1.426 118.744 120.200 -0.049 0.000 2.423 34 E HA 0.418 4.768 4.350 -0.001 0.000 0.198 34 E C 0.823 177.394 176.600 -0.048 0.000 1.038 34 E CA 0.374 56.748 56.400 -0.044 0.000 1.011 34 E CB -0.358 29.318 29.700 -0.040 0.000 1.118 34 E HN 0.548 nan 8.360 nan 0.000 0.451 35 G N 1.173 109.940 108.800 -0.055 0.000 2.259 35 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.217 35 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.217 35 G C 0.158 175.013 174.900 -0.074 0.000 1.001 35 G CA -0.285 44.780 45.100 -0.057 0.000 0.627 35 G HN 0.136 nan 8.290 nan 0.000 0.501 36 K N 1.487 121.837 120.400 -0.084 0.000 2.414 36 K HA 0.219 4.538 4.320 -0.001 0.000 0.272 36 K C -0.234 176.280 176.600 -0.143 0.000 0.993 36 K CA -0.435 55.788 56.287 -0.107 0.000 0.964 36 K CB 0.589 33.023 32.500 -0.110 0.000 0.925 36 K HN 0.221 nan 8.250 nan 0.000 0.487 37 D N 2.511 122.807 120.400 -0.174 0.000 2.385 37 D HA 0.052 4.691 4.640 -0.001 0.000 0.260 37 D C -1.048 175.054 176.300 -0.329 0.000 1.326 37 D CA 0.021 53.871 54.000 -0.249 0.000 1.023 37 D CB -0.113 40.523 40.800 -0.274 0.000 1.083 37 D HN 0.026 nan 8.370 nan 0.000 0.517 38 V N 5.262 124.997 119.914 -0.298 0.000 2.380 38 V HA 0.106 4.226 4.120 -0.001 0.000 0.286 38 V C 1.120 177.016 176.094 -0.330 0.000 1.015 38 V CA -0.748 61.355 62.300 -0.328 0.000 0.834 38 V CB 1.684 33.367 31.823 -0.233 0.000 1.009 38 V HN 0.208 nan 8.190 nan 0.000 0.428 39 K N 3.076 123.192 120.400 -0.473 0.000 2.148 39 K HA 0.182 4.502 4.320 -0.001 0.000 0.204 39 K C 0.803 177.288 176.600 -0.192 0.000 1.050 39 K CA 1.582 57.603 56.287 -0.443 0.000 0.942 39 K CB -0.003 31.923 32.500 -0.956 0.000 0.724 39 K HN 0.592 nan 8.250 nan 0.000 0.446 40 M N 0.961 120.447 119.600 -0.190 0.000 2.746 40 M HA 0.160 4.639 4.480 -0.001 0.000 0.209 40 M C -1.939 174.310 176.300 -0.085 0.000 1.077 40 M CA -1.302 53.958 55.300 -0.067 0.000 0.695 40 M CB 1.567 34.140 32.600 -0.045 0.000 1.416 40 M HN -0.132 nan 8.290 nan 0.000 0.459 41 P HA -0.128 nan 4.420 nan 0.000 0.221 41 P C 0.440 177.719 177.300 -0.036 0.000 1.145 41 P CA 1.350 64.407 63.100 -0.072 0.000 0.795 41 P CB 0.230 31.892 31.700 -0.064 0.000 0.775 42 K N -0.975 119.420 120.400 -0.008 0.000 2.387 42 K HA 0.233 4.552 4.320 -0.001 0.000 0.203 42 K C 2.010 178.644 176.600 0.056 0.000 1.030 42 K CA 0.178 56.472 56.287 0.012 0.000 1.099 42 K CB -0.180 32.324 32.500 0.006 0.000 0.863 42 K HN 0.001 nan 8.250 nan 0.000 0.529 43 G N 1.508 110.366 108.800 0.097 0.000 2.545 43 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.217 43 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.217 43 G C 1.606 176.668 174.900 0.270 0.000 1.218 43 G CA 1.132 46.390 45.100 0.264 0.000 0.787 43 G HN 0.330 nan 8.290 nan 0.000 0.571 44 A N 0.638 123.575 122.820 0.196 0.000 1.927 44 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 44 A C 2.363 179.996 177.584 0.082 0.000 1.185 44 A CA 2.461 54.597 52.037 0.166 0.000 0.639 44 A CB -0.481 18.580 19.000 0.102 0.000 0.820 44 A HN 0.374 nan 8.150 nan 0.000 0.451 45 R N -0.276 120.247 120.500 0.038 0.000 2.115 45 R HA -0.037 4.303 4.340 -0.001 0.000 0.230 45 R C 2.082 178.365 176.300 -0.028 0.000 1.111 45 R CA 1.663 57.762 56.100 -0.002 0.000 0.976 45 R CB -0.913 29.380 30.300 -0.012 0.000 0.870 45 R HN 0.417 nan 8.270 nan 0.000 0.445 46 G N 0.543 109.324 108.800 -0.033 0.000 2.421 46 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.217 46 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.217 46 G C 1.279 176.084 174.900 -0.158 0.000 1.143 46 G CA 0.463 45.504 45.100 -0.097 0.000 0.784 46 G HN 0.302 nan 8.290 nan 0.000 0.541 47 L N 0.454 121.590 121.223 -0.144 0.000 2.095 47 L HA 0.192 4.532 4.340 -0.001 0.000 0.204 47 L C 2.588 179.440 176.870 -0.029 0.000 1.080 47 L CA 1.463 56.223 54.840 -0.133 0.000 0.759 47 L CB -0.615 41.414 42.059 -0.050 0.000 0.914 47 L HN 0.302 nan 8.230 nan 0.000 0.439 48 L N 0.300 121.519 121.223 -0.007 0.000 2.131 48 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 48 L C 2.575 179.402 176.870 -0.072 0.000 1.092 48 L CA 1.515 56.339 54.840 -0.026 0.000 0.759 48 L CB -0.341 41.699 42.059 -0.033 0.000 0.903 48 L HN 0.173 nan 8.230 nan 0.000 0.435 49 K N -0.373 119.975 120.400 -0.086 0.000 2.025 49 K HA -0.255 4.064 4.320 -0.001 0.000 0.207 49 K C 2.154 178.671 176.600 -0.139 0.000 1.049 49 K CA 1.927 58.151 56.287 -0.106 0.000 0.933 49 K CB -0.248 32.190 32.500 -0.104 0.000 0.714 49 K HN 0.532 nan 8.250 nan 0.000 0.438 50 Q N 1.083 120.779 119.800 -0.173 0.000 2.170 50 Q HA -0.156 4.183 4.340 -0.001 0.000 0.203 50 Q C 2.007 177.915 176.000 -0.153 0.000 0.976 50 Q CA 1.045 56.702 55.803 -0.243 0.000 0.858 50 Q CB 0.013 28.538 28.738 -0.355 0.000 0.907 50 Q HN 0.191 nan 8.270 nan 0.000 0.433 51 L N 0.653 121.839 121.223 -0.063 0.000 2.179 51 L HA -0.022 4.318 4.340 -0.001 0.000 0.208 51 L C 2.091 178.949 176.870 -0.020 0.000 1.096 51 L CA 1.840 56.699 54.840 0.030 0.000 0.779 51 L CB -0.320 41.785 42.059 0.076 0.000 0.922 51 L HN 0.281 nan 8.230 nan 0.000 0.443 52 E N 0.271 120.417 120.200 -0.090 0.000 2.051 52 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 52 E C 2.046 178.653 176.600 0.012 0.000 0.991 52 E CA 2.141 58.496 56.400 -0.074 0.000 0.799 52 E CB -0.443 29.205 29.700 -0.087 0.000 0.748 52 E HN 0.576 nan 8.360 nan 0.000 0.449 53 I N 0.188 120.726 120.570 -0.054 0.000 2.179 53 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 53 I C 2.431 178.569 176.117 0.035 0.000 1.088 53 I CA 1.337 62.587 61.300 -0.082 0.000 1.357 53 I CB -0.328 37.495 38.000 -0.295 0.000 1.051 53 I HN 0.071 nan 8.210 nan 0.000 0.409 54 S N -0.416 115.343 115.700 0.098 0.000 2.374 54 S HA -0.235 4.235 4.470 -0.001 0.000 0.227 54 S C 1.964 176.730 174.600 0.276 0.000 1.037 54 S CA 1.533 59.892 58.200 0.264 0.000 1.024 54 S CB -0.468 62.899 63.200 0.278 0.000 0.861 54 S HN 0.398 nan 8.310 nan 0.000 0.456 55 Y N 1.189 121.534 120.300 0.076 0.000 2.163 55 Y HA -0.163 4.387 4.550 -0.001 0.000 0.288 55 Y C 2.587 178.520 175.900 0.055 0.000 1.136 55 Y CA 1.252 59.396 58.100 0.073 0.000 1.147 55 Y CB -0.108 38.399 38.460 0.078 0.000 0.987 55 Y HN 0.072 nan 8.280 nan 0.000 0.509 56 K N 0.669 121.189 120.400 0.199 0.000 2.057 56 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 56 K C 0.999 177.653 176.600 0.091 0.000 1.049 56 K CA 2.065 58.419 56.287 0.112 0.000 0.931 56 K CB -0.381 32.162 32.500 0.073 0.000 0.714 56 K HN 0.216 nan 8.250 nan 0.000 0.440 57 D N 0.277 120.746 120.400 0.116 0.000 2.348 57 D HA 0.010 4.649 4.640 -0.001 0.000 0.211 57 D C -0.270 176.073 176.300 0.072 0.000 0.998 57 D CA 0.250 54.314 54.000 0.108 0.000 0.873 57 D CB 0.188 41.098 40.800 0.183 0.000 0.925 57 D HN 0.201 nan 8.370 nan 0.000 0.524 58 K N 0.497 120.935 120.400 0.063 0.000 3.096 58 K HA -0.230 4.089 4.320 -0.001 0.000 0.266 58 K C -0.365 176.248 176.600 0.021 0.000 1.043 58 K CA 0.688 56.985 56.287 0.017 0.000 0.758 58 K CB -1.579 30.919 32.500 -0.003 0.000 1.260 58 K HN 0.393 nan 8.250 nan 0.000 0.481 59 K N -2.431 117.999 120.400 0.050 0.000 2.597 59 K HA 0.358 4.677 4.320 -0.001 0.000 0.282 59 K C -0.580 176.043 176.600 0.040 0.000 0.975 59 K CA -1.086 55.212 56.287 0.018 0.000 0.867 59 K CB 1.547 34.022 32.500 -0.041 0.000 1.465 59 K HN -0.073 nan 8.250 nan 0.000 0.417 60 T N 0.042 114.611 114.554 0.025 0.000 2.926 60 T HA 0.063 4.413 4.350 -0.001 0.000 0.307 60 T C 0.079 174.707 174.700 -0.119 0.000 1.059 60 T CA 0.058 62.199 62.100 0.069 0.000 1.122 60 T CB 0.072 69.032 68.868 0.155 0.000 0.972 60 T HN 0.636 nan 8.240 nan 0.000 0.545 61 H N 2.783 121.767 119.070 -0.143 0.000 2.512 61 H HA 0.184 4.740 4.556 -0.001 0.000 0.276 61 H C -0.477 174.630 175.328 -0.369 0.000 1.126 61 H CA -0.392 55.504 56.048 -0.255 0.000 1.060 61 H CB 0.249 29.820 29.762 -0.319 0.000 1.646 61 H HN 0.574 nan 8.280 nan 0.000 0.571 62 W N 2.192 123.569 121.300 0.130 0.000 2.485 62 W HA 0.377 5.037 4.660 -0.001 0.000 0.364 62 W C 0.202 176.780 176.519 0.099 0.000 1.171 62 W CA -0.702 56.718 57.345 0.126 0.000 1.304 62 W CB 1.112 30.645 29.460 0.121 0.000 1.335 62 W HN -0.030 nan 8.180 nan 0.000 0.643 63 K N -0.722 119.921 120.400 0.406 0.000 2.533 63 K HA 0.351 4.671 4.320 -0.001 0.000 0.284 63 K C -0.972 175.786 176.600 0.262 0.000 1.025 63 K CA -1.122 55.326 56.287 0.269 0.000 0.900 63 K CB 1.135 33.769 32.500 0.225 0.000 1.519 63 K HN 0.388 nan 8.250 nan 0.000 0.432 64 H N 0.400 119.550 119.070 0.133 0.000 3.145 64 H HA 0.022 4.578 4.556 -0.001 0.000 0.288 64 H C 0.506 175.906 175.328 0.119 0.000 0.969 64 H CA 1.235 57.347 56.048 0.107 0.000 1.444 64 H CB 0.624 30.419 29.762 0.056 0.000 1.500 64 H HN 0.744 nan 8.280 nan 0.000 0.552 65 G N 2.458 111.400 108.800 0.237 0.000 2.653 65 G HA2 0.348 4.308 3.960 -0.001 0.000 0.265 65 G HA3 0.348 4.308 3.960 -0.001 0.000 0.265 65 G C 0.254 175.254 174.900 0.167 0.000 1.237 65 G CA -0.038 45.251 45.100 0.314 0.000 0.946 65 G HN 0.634 nan 8.290 nan 0.000 0.522 66 G N -1.428 107.479 108.800 0.177 0.000 2.471 66 G HA2 0.499 4.459 3.960 -0.001 0.000 0.332 66 G HA3 0.499 4.459 3.960 -0.001 0.000 0.332 66 G C -0.079 174.872 174.900 0.085 0.000 1.176 66 G CA -0.809 44.323 45.100 0.054 0.000 0.949 66 G HN 0.474 nan 8.290 nan 0.000 0.488 67 I N -0.053 120.536 120.570 0.031 0.000 2.836 67 I HA 0.429 4.598 4.170 -0.001 0.000 0.285 67 I C 0.523 176.621 176.117 -0.032 0.000 1.174 67 I CA -0.072 61.230 61.300 0.004 0.000 1.405 67 I CB 0.721 38.723 38.000 0.004 0.000 1.385 67 I HN 0.232 nan 8.210 nan 0.000 0.594 68 V N 3.955 123.827 119.914 -0.070 0.000 3.278 68 V HA 0.684 4.804 4.120 -0.001 0.000 0.288 68 V C -0.923 175.114 176.094 -0.095 0.000 1.514 68 V CA 0.237 62.464 62.300 -0.121 0.000 1.051 68 V CB 2.377 34.019 31.823 -0.302 0.000 1.163 68 V HN 1.225 nan 8.190 nan 0.000 0.458 69 S N 1.443 117.091 115.700 -0.086 0.000 2.648 69 S HA 0.493 4.963 4.470 -0.001 0.000 0.266 69 S C -0.952 173.601 174.600 -0.079 0.000 1.046 69 S CA -0.207 57.951 58.200 -0.069 0.000 0.913 69 S CB 0.465 63.639 63.200 -0.042 0.000 1.179 69 S HN 2.105 nan 8.310 nan 0.000 0.476 70 V N -0.067 119.770 119.914 -0.128 0.000 2.785 70 V HA 0.753 4.872 4.120 -0.001 0.000 0.300 70 V C 0.587 176.562 176.094 -0.200 0.000 1.062 70 V CA -0.944 61.241 62.300 -0.192 0.000 1.029 70 V CB 0.939 32.504 31.823 -0.430 0.000 1.024 70 V HN 0.961 nan 8.190 nan 0.000 0.477 71 V N 4.494 124.324 119.914 -0.139 0.000 2.452 71 V HA 0.450 4.569 4.120 -0.001 0.000 0.286 71 V C 1.548 177.525 176.094 -0.195 0.000 0.995 71 V CA 1.567 63.799 62.300 -0.113 0.000 1.116 71 V CB -0.670 31.118 31.823 -0.057 0.000 0.954 71 V HN 1.611 nan 8.190 nan 0.000 0.473 72 G N 3.927 112.644 108.800 -0.137 0.000 2.284 72 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.201 72 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.201 72 G C -0.257 174.693 174.900 0.083 0.000 0.998 72 G CA -0.385 44.663 45.100 -0.087 0.000 0.651 72 G HN 0.520 nan 8.290 nan 0.000 0.489 73 Y N -0.005 120.227 120.300 -0.114 0.000 2.509 73 Y HA 0.693 5.243 4.550 -0.001 0.000 0.341 73 Y C 1.092 176.939 175.900 -0.088 0.000 1.038 73 Y CA -1.275 56.760 58.100 -0.109 0.000 1.089 73 Y CB 1.913 40.274 38.460 -0.165 0.000 1.241 73 Y HN 0.211 nan 8.280 nan 0.000 0.468 74 G N -0.303 108.548 108.800 0.085 0.000 3.651 74 G HA2 0.493 4.452 3.960 -0.001 0.000 0.279 74 G HA3 0.493 4.452 3.960 -0.001 0.000 0.279 74 G C 0.047 174.944 174.900 -0.006 0.000 1.024 74 G CA 0.145 45.254 45.100 0.015 0.000 0.813 74 G HN 0.933 nan 8.290 nan 0.000 0.518 75 G N -2.666 106.139 108.800 0.009 0.000 2.646 75 G HA2 0.572 4.531 3.960 -0.001 0.000 0.291 75 G HA3 0.572 4.531 3.960 -0.001 0.000 0.291 75 G C 0.371 175.265 174.900 -0.010 0.000 1.445 75 G CA 0.057 45.142 45.100 -0.024 0.000 0.814 75 G HN 1.235 nan 8.290 nan 0.000 0.495 76 G N -1.932 106.850 108.800 -0.030 0.000 2.211 76 G HA2 0.054 4.014 3.960 -0.001 0.000 0.201 76 G HA3 0.054 4.014 3.960 -0.001 0.000 0.201 76 G C -0.150 174.731 174.900 -0.032 0.000 0.997 76 G CA 0.470 45.551 45.100 -0.032 0.000 0.652 76 G HN 1.662 nan 8.290 nan 0.000 0.500 77 V N 2.268 122.165 119.914 -0.028 0.000 2.488 77 V HA 0.501 4.621 4.120 -0.001 0.000 0.293 77 V C 0.004 176.077 176.094 -0.036 0.000 1.027 77 V CA -0.685 61.597 62.300 -0.029 0.000 0.862 77 V CB 1.594 33.395 31.823 -0.037 0.000 1.008 77 V HN 0.312 nan 8.190 nan 0.000 0.428 78 I N 4.321 124.880 120.570 -0.019 0.000 2.297 78 I HA 0.421 4.590 4.170 -0.001 0.000 0.291 78 I C 1.164 177.285 176.117 0.006 0.000 1.033 78 I CA -0.250 61.044 61.300 -0.012 0.000 1.253 78 I CB 1.398 39.393 38.000 -0.010 0.000 1.396 78 I HN 0.689 nan 8.210 nan 0.000 0.476 79 G N 5.316 114.091 108.800 -0.041 0.000 2.365 79 G HA2 0.360 4.320 3.960 -0.001 0.000 0.249 79 G HA3 0.360 4.320 3.960 -0.001 0.000 0.249 79 G C -0.327 174.709 174.900 0.226 0.000 1.288 79 G CA -0.176 44.919 45.100 -0.009 0.000 0.887 79 G HN 0.587 nan 8.290 nan 0.000 0.524 80 R N 1.266 121.966 120.500 0.333 0.000 2.574 80 R HA 0.561 4.901 4.340 -0.001 0.000 0.288 80 R C -1.822 174.606 176.300 0.214 0.000 1.004 80 R CA -0.818 55.411 56.100 0.214 0.000 0.895 80 R CB 1.040 31.272 30.300 -0.113 0.000 1.191 80 R HN 0.519 nan 8.270 nan 0.000 0.444 81 Y N 0.805 121.340 120.300 0.392 0.000 2.446 81 Y HA 0.493 5.043 4.550 -0.001 0.000 0.345 81 Y C 0.147 176.387 175.900 0.567 0.000 0.984 81 Y CA -0.632 57.734 58.100 0.443 0.000 1.058 81 Y CB 2.564 41.199 38.460 0.291 0.000 1.220 81 Y HN 0.582 nan 8.280 nan 0.000 0.455 82 S N 1.051 117.085 115.700 0.556 0.000 2.525 82 S HA 0.131 4.601 4.470 -0.001 0.000 0.278 82 S C 0.529 175.212 174.600 0.138 0.000 1.234 82 S CA -0.767 57.523 58.200 0.150 0.000 1.058 82 S CB 0.439 63.523 63.200 -0.193 0.000 0.983 82 S HN 0.762 nan 8.310 nan 0.000 0.495 83 D N 3.838 124.279 120.400 0.069 0.000 2.352 83 D HA -0.005 4.635 4.640 -0.001 0.000 0.232 83 D C 0.691 177.027 176.300 0.061 0.000 1.055 83 D CA 0.433 54.483 54.000 0.084 0.000 0.891 83 D CB -0.307 40.539 40.800 0.076 0.000 0.897 83 D HN 0.517 nan 8.370 nan 0.000 0.529 84 L N -0.428 120.791 121.223 -0.006 0.000 3.066 84 L HA 0.438 4.778 4.340 -0.001 0.000 0.265 84 L C 2.151 178.999 176.870 -0.036 0.000 1.232 84 L CA -0.273 54.543 54.840 -0.039 0.000 1.031 84 L CB 0.799 42.774 42.059 -0.141 0.000 1.379 84 L HN 0.039 nan 8.230 nan 0.000 0.563 85 G N 0.525 109.335 108.800 0.015 0.000 2.556 85 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.220 85 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.220 85 G C 1.223 176.130 174.900 0.011 0.000 1.156 85 G CA 1.343 46.464 45.100 0.035 0.000 0.766 85 G HN 0.451 nan 8.290 nan 0.000 0.583 86 E N -0.153 120.054 120.200 0.012 0.000 2.063 86 E HA -0.290 4.059 4.350 -0.001 0.000 0.221 86 E C 2.512 179.102 176.600 -0.017 0.000 1.052 86 E CA 2.138 58.539 56.400 0.002 0.000 0.891 86 E CB -0.341 29.361 29.700 0.003 0.000 0.792 86 E HN 0.588 nan 8.360 nan 0.000 0.482 87 Q N -0.834 118.947 119.800 -0.032 0.000 2.167 87 Q HA -0.027 4.313 4.340 -0.001 0.000 0.202 87 Q C 0.153 176.118 176.000 -0.057 0.000 0.970 87 Q CA 1.044 56.819 55.803 -0.047 0.000 0.855 87 Q CB 0.231 28.930 28.738 -0.065 0.000 0.911 87 Q HN 0.353 nan 8.270 nan 0.000 0.438 88 I N 0.597 121.127 120.570 -0.067 0.000 2.796 88 I HA 0.168 4.338 4.170 -0.001 0.000 0.279 88 I C -2.072 174.011 176.117 -0.057 0.000 1.289 88 I CA -1.506 59.747 61.300 -0.078 0.000 1.021 88 I CB 1.570 39.492 38.000 -0.130 0.000 1.414 88 I HN -0.080 nan 8.210 nan 0.000 0.562 89 P HA -0.206 nan 4.420 nan 0.000 0.218 89 P C 1.284 178.576 177.300 -0.013 0.000 1.148 89 P CA 1.405 64.493 63.100 -0.020 0.000 0.822 89 P CB 0.110 31.800 31.700 -0.018 0.000 0.784 90 E N 0.589 120.784 120.200 -0.007 0.000 2.338 90 E HA -0.086 4.264 4.350 -0.001 0.000 0.197 90 E C 1.463 178.117 176.600 0.089 0.000 1.007 90 E CA 1.315 57.738 56.400 0.037 0.000 0.849 90 E CB -1.021 28.703 29.700 0.041 0.000 0.774 90 E HN 0.289 nan 8.360 nan 0.000 0.506 91 V N -1.985 117.925 119.914 -0.007 0.000 3.376 91 V HA 0.185 4.304 4.120 -0.001 0.000 0.313 91 V C 1.824 178.003 176.094 0.141 0.000 1.393 91 V CA -0.016 62.263 62.300 -0.034 0.000 1.125 91 V CB 0.561 32.156 31.823 -0.379 0.000 1.037 91 V HN -0.116 nan 8.190 nan 0.000 0.440 92 E N 1.612 121.879 120.200 0.110 0.000 2.058 92 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 92 E C 0.218 177.035 176.600 0.361 0.000 0.997 92 E CA 1.437 57.946 56.400 0.180 0.000 0.801 92 E CB -0.094 29.643 29.700 0.061 0.000 0.746 92 E HN 0.819 nan 8.360 nan 0.000 0.450 93 H N -1.942 117.121 119.070 -0.012 0.000 2.499 93 H HA 0.407 4.962 4.556 -0.001 0.000 0.340 93 H C -0.974 174.292 175.328 -0.103 0.000 1.148 93 H CA -0.876 54.951 56.048 -0.370 0.000 1.215 93 H CB 0.873 30.281 29.762 -0.590 0.000 1.529 93 H HN -0.060 nan 8.280 nan 0.000 0.510 94 F N 2.409 122.104 119.950 -0.424 0.000 2.946 94 F HA 0.106 4.632 4.527 -0.001 0.000 0.399 94 F C -0.747 174.924 175.800 -0.214 0.000 1.269 94 F CA -0.464 57.420 58.000 -0.192 0.000 1.165 94 F CB -0.025 39.007 39.000 0.053 0.000 2.380 94 F HN 0.527 nan 8.300 nan 0.000 0.589 95 H N 0.304 119.357 119.070 -0.028 0.000 2.615 95 H HA 0.433 4.988 4.556 -0.001 0.000 0.363 95 H C 0.532 175.855 175.328 -0.009 0.000 1.148 95 H CA 0.133 56.157 56.048 -0.040 0.000 1.401 95 H CB 0.784 30.531 29.762 -0.025 0.000 1.461 95 H HN 0.318 nan 8.280 nan 0.000 0.588 96 T N -0.143 114.477 114.554 0.110 0.000 2.867 96 T HA 0.598 4.947 4.350 -0.001 0.000 0.282 96 T C 0.430 175.154 174.700 0.040 0.000 1.000 96 T CA -1.015 61.115 62.100 0.050 0.000 1.042 96 T CB 0.977 69.837 68.868 -0.012 0.000 0.973 96 T HN 0.371 nan 8.240 nan 0.000 0.465 97 M N 2.689 122.287 119.600 -0.004 0.000 2.227 97 M HA 0.413 4.892 4.480 -0.001 0.000 0.335 97 M C -0.027 176.152 176.300 -0.202 0.000 1.053 97 M CA -0.636 54.625 55.300 -0.064 0.000 0.973 97 M CB 1.948 34.546 32.600 -0.003 0.000 1.623 97 M HN 0.453 nan 8.290 nan 0.000 0.434 98 R N 3.405 123.809 120.500 -0.161 0.000 2.196 98 R HA 0.521 4.861 4.340 -0.001 0.000 0.340 98 R C -0.784 175.394 176.300 -0.204 0.000 1.043 98 R CA -0.353 55.639 56.100 -0.181 0.000 0.883 98 R CB 0.777 31.016 30.300 -0.102 0.000 1.078 98 R HN 0.550 nan 8.270 nan 0.000 0.462 99 I N 2.065 122.446 120.570 -0.315 0.000 2.392 99 I HA 0.155 4.325 4.170 -0.001 0.000 0.295 99 I C 0.306 176.397 176.117 -0.044 0.000 0.985 99 I CA -0.812 60.342 61.300 -0.244 0.000 1.221 99 I CB 1.404 39.070 38.000 -0.556 0.000 1.366 99 I HN 0.586 nan 8.210 nan 0.000 0.467 100 N N 5.757 124.512 118.700 0.092 0.000 2.416 100 N HA 0.001 4.740 4.740 -0.001 0.000 0.265 100 N C 0.419 176.076 175.510 0.245 0.000 1.195 100 N CA -0.518 52.605 53.050 0.122 0.000 0.943 100 N CB 0.586 39.130 38.487 0.095 0.000 1.115 100 N HN 0.475 nan 8.380 nan 0.000 0.481 101 Q N 3.809 123.740 119.800 0.218 0.000 2.428 101 Q HA 0.163 4.503 4.340 -0.001 0.000 0.276 101 Q C -2.584 173.457 176.000 0.068 0.000 1.059 101 Q CA -0.890 55.073 55.803 0.267 0.000 0.923 101 Q CB -0.207 28.677 28.738 0.244 0.000 1.283 101 Q HN 0.328 nan 8.270 nan 0.000 0.447 102 P HA 0.099 nan 4.420 nan 0.000 0.274 102 P C -0.667 176.495 177.300 -0.231 0.000 1.231 102 P CA -0.185 62.834 63.100 -0.135 0.000 0.790 102 P CB 0.589 32.151 31.700 -0.231 0.000 0.951 103 S N 1.722 117.330 115.700 -0.154 0.000 2.629 103 S HA 0.249 4.719 4.470 -0.001 0.000 0.302 103 S C 1.413 175.912 174.600 -0.168 0.000 1.244 103 S CA 1.311 59.402 58.200 -0.182 0.000 1.098 103 S CB -1.271 61.891 63.200 -0.063 0.000 0.858 103 S HN 0.897 nan 8.310 nan 0.000 0.502 104 G N 3.967 112.448 108.800 -0.532 0.000 2.147 104 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.244 104 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.244 104 G C 0.250 174.956 174.900 -0.323 0.000 1.005 104 G CA -0.070 44.748 45.100 -0.470 0.000 0.713 104 G HN 0.880 nan 8.290 nan 0.000 0.515 105 W N -2.792 118.378 121.300 -0.218 0.000 4.849 105 W HA -0.190 4.469 4.660 -0.001 0.000 0.358 105 W C 0.257 176.596 176.519 -0.299 0.000 1.331 105 W CA 0.220 57.407 57.345 -0.263 0.000 0.844 105 W CB -2.585 26.700 29.460 -0.291 0.000 2.434 105 W HN 0.438 nan 8.180 nan 0.000 1.458 106 F N 0.942 120.799 119.950 -0.154 0.000 2.444 106 F HA 0.379 4.905 4.527 -0.001 0.000 0.360 106 F C 0.789 176.453 175.800 -0.228 0.000 1.106 106 F CA 0.058 58.007 58.000 -0.084 0.000 1.170 106 F CB 0.222 39.177 39.000 -0.074 0.000 1.113 106 F HN -0.255 nan 8.300 nan 0.000 0.521 107 Y N 0.823 121.329 120.300 0.343 0.000 2.509 107 Y HA 0.466 5.016 4.550 -0.001 0.000 0.341 107 Y C 0.229 176.258 175.900 0.216 0.000 1.038 107 Y CA -1.096 57.178 58.100 0.288 0.000 1.089 107 Y CB 1.927 40.560 38.460 0.289 0.000 1.241 107 Y HN 0.499 nan 8.280 nan 0.000 0.468 108 S N -1.270 114.638 115.700 0.347 0.000 2.687 108 S HA 0.233 4.703 4.470 -0.001 0.000 0.283 108 S C 0.963 175.700 174.600 0.228 0.000 1.170 108 S CA -0.031 58.307 58.200 0.229 0.000 1.008 108 S CB 1.325 64.624 63.200 0.165 0.000 1.026 108 S HN 0.815 nan 8.310 nan 0.000 0.541 109 T N -0.524 114.120 114.554 0.150 0.000 2.746 109 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 109 T C 1.589 176.360 174.700 0.118 0.000 1.039 109 T CA 1.285 63.452 62.100 0.111 0.000 1.142 109 T CB -0.579 68.330 68.868 0.069 0.000 0.866 109 T HN 0.680 nan 8.240 nan 0.000 0.444 110 K N 1.445 121.920 120.400 0.124 0.000 2.103 110 K HA -0.038 4.281 4.320 -0.001 0.000 0.207 110 K C 2.598 179.310 176.600 0.186 0.000 1.048 110 K CA 1.264 57.629 56.287 0.129 0.000 0.930 110 K CB -0.561 32.005 32.500 0.110 0.000 0.716 110 K HN 0.452 nan 8.250 nan 0.000 0.444 111 A N 0.989 123.963 122.820 0.256 0.000 1.898 111 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 111 A C 2.073 179.876 177.584 0.364 0.000 1.181 111 A CA 1.137 53.422 52.037 0.414 0.000 0.620 111 A CB -0.463 18.864 19.000 0.544 0.000 0.819 111 A HN 0.282 nan 8.150 nan 0.000 0.442 112 L N -1.222 120.141 121.223 0.233 0.000 2.056 112 L HA -0.128 4.212 4.340 -0.001 0.000 0.207 112 L C 2.799 179.709 176.870 0.067 0.000 1.078 112 L CA 1.278 56.160 54.840 0.070 0.000 0.749 112 L CB -0.368 41.655 42.059 -0.059 0.000 0.901 112 L HN 0.303 nan 8.230 nan 0.000 0.433 113 R N -0.273 120.278 120.500 0.085 0.000 2.120 113 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 113 R C 2.341 178.702 176.300 0.101 0.000 1.123 113 R CA 1.076 57.220 56.100 0.073 0.000 0.975 113 R CB -0.606 29.732 30.300 0.064 0.000 0.866 113 R HN 0.442 nan 8.270 nan 0.000 0.446 114 G N 1.049 109.936 108.800 0.146 0.000 2.421 114 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 114 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 114 G C 1.373 176.384 174.900 0.186 0.000 1.171 114 G CA 0.543 45.748 45.100 0.176 0.000 0.775 114 G HN 0.142 nan 8.290 nan 0.000 0.543 115 L N 0.092 121.417 121.223 0.171 0.000 2.046 115 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 115 L C 3.093 180.094 176.870 0.219 0.000 1.077 115 L CA 0.880 55.859 54.840 0.231 0.000 0.747 115 L CB -0.587 41.550 42.059 0.129 0.000 0.896 115 L HN 0.262 nan 8.230 nan 0.000 0.432 116 C N -0.210 119.174 119.300 0.140 0.000 2.429 116 C HA -0.158 4.302 4.460 -0.001 0.000 0.277 116 C C 2.451 177.488 174.990 0.078 0.000 1.262 116 C CA 0.471 59.548 59.018 0.098 0.000 1.733 116 C CB -0.839 26.933 27.740 0.053 0.000 2.010 116 C HN 0.552 nan 8.230 nan 0.000 0.483 117 D N 0.612 121.060 120.400 0.080 0.000 2.123 117 D HA -0.113 4.526 4.640 -0.001 0.000 0.196 117 D C 2.144 178.488 176.300 0.073 0.000 0.992 117 D CA 1.152 55.185 54.000 0.055 0.000 0.833 117 D CB -0.421 40.420 40.800 0.069 0.000 0.954 117 D HN 0.312 nan 8.370 nan 0.000 0.455 118 V N -0.074 119.941 119.914 0.169 0.000 2.591 118 V HA -0.109 4.011 4.120 -0.001 0.000 0.249 118 V C 1.955 178.231 176.094 0.305 0.000 1.053 118 V CA 0.866 63.337 62.300 0.285 0.000 1.068 118 V CB -0.112 31.933 31.823 0.370 0.000 0.689 118 V HN 0.383 nan 8.190 nan 0.000 0.462 119 W N 0.662 121.876 121.300 -0.143 0.000 2.494 119 W HA -0.066 4.594 4.660 -0.001 0.000 0.286 119 W C 2.329 178.706 176.519 -0.237 0.000 1.218 119 W CA 1.131 58.247 57.345 -0.381 0.000 1.313 119 W CB 0.286 29.199 29.460 -0.911 0.000 1.105 119 W HN 0.351 nan 8.180 nan 0.000 0.561 120 E N 1.212 121.320 120.200 -0.153 0.000 2.097 120 E HA -0.337 4.012 4.350 -0.001 0.000 0.196 120 E C 2.180 178.571 176.600 -0.349 0.000 1.000 120 E CA 1.903 58.155 56.400 -0.246 0.000 0.804 120 E CB -0.302 29.314 29.700 -0.140 0.000 0.740 120 E HN 0.171 nan 8.360 nan 0.000 0.454 121 K N -0.704 119.487 120.400 -0.350 0.000 2.062 121 K HA -0.126 4.194 4.320 -0.001 0.000 0.205 121 K C 1.066 177.156 176.600 -0.850 0.000 1.051 121 K CA 1.416 57.339 56.287 -0.607 0.000 0.941 121 K CB -0.083 32.026 32.500 -0.652 0.000 0.719 121 K HN 0.215 nan 8.250 nan 0.000 0.440 122 W N 0.204 121.294 121.300 -0.350 0.000 3.008 122 W HA 0.343 5.002 4.660 -0.001 0.000 0.355 122 W C 0.583 176.762 176.519 -0.568 0.000 1.095 122 W CA -0.486 56.611 57.345 -0.413 0.000 1.738 122 W CB 1.092 30.467 29.460 -0.141 0.000 1.091 122 W HN 0.152 nan 8.180 nan 0.000 0.574 123 G N -0.552 107.773 108.800 -0.792 0.000 2.682 123 G HA2 0.259 4.218 3.960 -0.001 0.000 0.303 123 G HA3 0.259 4.218 3.960 -0.001 0.000 0.303 123 G C 0.493 174.738 174.900 -1.092 0.000 1.341 123 G CA 0.102 44.429 45.100 -1.289 0.000 0.784 123 G HN -0.156 nan 8.290 nan 0.000 0.497 124 S N -1.524 113.629 115.700 -0.913 0.000 2.442 124 S HA 0.265 4.734 4.470 -0.001 0.000 0.236 124 S C 1.965 176.398 174.600 -0.278 0.000 1.007 124 S CA 1.511 59.495 58.200 -0.361 0.000 0.965 124 S CB -0.255 62.888 63.200 -0.096 0.000 0.773 124 S HN 2.724 nan 8.310 nan 0.000 0.504 125 G N 0.281 108.779 108.800 -0.503 0.000 2.157 125 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.248 125 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.248 125 G C -0.141 174.897 174.900 0.231 0.000 0.979 125 G CA 0.277 45.310 45.100 -0.112 0.000 0.650 125 G HN 0.576 nan 8.290 nan 0.000 0.529 126 L N 1.155 122.612 121.223 0.391 0.000 2.325 126 L HA 0.835 5.174 4.340 -0.001 0.000 0.278 126 L C 0.728 177.810 176.870 0.353 0.000 1.023 126 L CA -0.267 54.776 54.840 0.338 0.000 0.811 126 L CB 2.105 44.347 42.059 0.305 0.000 1.249 126 L HN 0.381 nan 8.230 nan 0.000 0.431 127 T N -1.185 113.501 114.554 0.221 0.000 2.865 127 T HA 0.492 4.841 4.350 -0.001 0.000 0.294 127 T C -0.759 174.002 174.700 0.101 0.000 1.119 127 T CA -1.024 61.149 62.100 0.121 0.000 1.007 127 T CB 1.727 70.720 68.868 0.209 0.000 1.225 127 T HN 0.547 nan 8.240 nan 0.000 0.515 128 N N -0.412 118.269 118.700 -0.032 0.000 2.342 128 N HA 0.586 5.326 4.740 -0.001 0.000 0.293 128 N C -1.723 173.644 175.510 -0.239 0.000 1.026 128 N CA -0.686 52.347 53.050 -0.028 0.000 0.857 128 N CB 1.555 40.021 38.487 -0.035 0.000 1.256 128 N HN 0.495 nan 8.380 nan 0.000 0.484 129 F N 2.111 121.943 119.950 -0.197 0.000 2.359 129 F HA 0.361 4.887 4.527 -0.001 0.000 0.370 129 F C -0.124 175.659 175.800 -0.028 0.000 1.077 129 F CA -0.539 57.211 58.000 -0.417 0.000 1.136 129 F CB 0.392 39.149 39.000 -0.406 0.000 1.387 129 F HN 0.472 nan 8.300 nan 0.000 0.468 130 H N -0.011 119.042 119.070 -0.029 0.000 2.855 130 H HA 0.586 5.142 4.556 -0.001 0.000 0.363 130 H C 0.443 175.740 175.328 -0.051 0.000 1.185 130 H CA -0.930 55.078 56.048 -0.066 0.000 1.174 130 H CB 1.125 30.882 29.762 -0.008 0.000 1.857 130 H HN 0.556 nan 8.280 nan 0.000 0.565 131 G N -0.163 108.680 108.800 0.072 0.000 2.568 131 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.231 131 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.231 131 G C 1.137 176.090 174.900 0.089 0.000 1.261 131 G CA 0.420 45.550 45.100 0.050 0.000 0.855 131 G HN 0.561 nan 8.290 nan 0.000 0.576 132 S N 0.100 115.831 115.700 0.051 0.000 2.382 132 S HA -0.141 4.329 4.470 -0.001 0.000 0.228 132 S C 2.540 177.189 174.600 0.082 0.000 1.027 132 S CA 2.115 60.343 58.200 0.046 0.000 0.991 132 S CB -0.286 62.927 63.200 0.021 0.000 0.823 132 S HN 0.728 nan 8.310 nan 0.000 0.469 133 T N -0.698 113.906 114.554 0.084 0.000 2.857 133 T HA 0.275 4.624 4.350 -0.001 0.000 0.266 133 T C 1.567 176.377 174.700 0.184 0.000 1.048 133 T CA 1.187 63.346 62.100 0.097 0.000 1.139 133 T CB -0.189 68.709 68.868 0.050 0.000 0.874 133 T HN 0.584 nan 8.240 nan 0.000 0.455 134 G N 0.533 109.477 108.800 0.239 0.000 3.655 134 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.219 134 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.219 134 G C -0.534 174.623 174.900 0.429 0.000 0.933 134 G CA -0.550 44.819 45.100 0.450 0.000 0.856 134 G HN 0.366 nan 8.290 nan 0.000 0.523 135 D N 1.519 122.047 120.400 0.213 0.000 2.443 135 D HA 0.203 4.843 4.640 -0.001 0.000 0.239 135 D C 0.977 177.320 176.300 0.072 0.000 1.136 135 D CA 0.293 54.366 54.000 0.121 0.000 0.879 135 D CB 1.372 42.171 40.800 -0.002 0.000 1.195 135 D HN 0.288 nan 8.370 nan 0.000 0.443 136 I N 2.314 122.838 120.570 -0.076 0.000 2.668 136 I HA -0.072 4.098 4.170 -0.001 0.000 0.285 136 I C 0.523 176.347 176.117 -0.488 0.000 1.168 136 I CA 0.032 61.005 61.300 -0.545 0.000 1.424 136 I CB 0.222 37.787 38.000 -0.725 0.000 1.377 136 I HN 0.054 nan 8.210 nan 0.000 0.560 137 I N 7.374 127.679 120.570 -0.441 0.000 2.304 137 I HA 0.237 4.407 4.170 -0.001 0.000 0.291 137 I C 0.117 176.083 176.117 -0.252 0.000 1.018 137 I CA -0.139 60.987 61.300 -0.290 0.000 1.260 137 I CB -0.005 37.901 38.000 -0.157 0.000 1.390 137 I HN 0.402 nan 8.210 nan 0.000 0.475 138 F N 6.605 126.179 119.950 -0.628 0.000 2.438 138 F HA 0.161 4.688 4.527 -0.001 0.000 0.360 138 F C 0.350 175.849 175.800 -0.501 0.000 1.118 138 F CA -0.797 56.522 58.000 -1.136 0.000 1.164 138 F CB 1.089 38.968 39.000 -1.868 0.000 1.131 138 F HN 0.304 nan 8.300 nan 0.000 0.527 139 L N 4.923 126.183 121.223 0.062 0.000 2.335 139 L HA 0.602 4.941 4.340 -0.001 0.000 0.268 139 L C -0.123 176.853 176.870 0.176 0.000 1.037 139 L CA -0.004 54.934 54.840 0.165 0.000 0.895 139 L CB 0.613 42.767 42.059 0.158 0.000 1.266 139 L HN 0.663 nan 8.230 nan 0.000 0.439 140 G N 1.646 110.407 108.800 -0.066 0.000 3.152 140 G HA2 0.188 4.148 3.960 -0.001 0.000 0.666 140 G HA3 0.188 4.148 3.960 -0.001 0.000 0.666 140 G C -0.563 173.950 174.900 -0.645 0.000 1.205 140 G CA -0.238 44.195 45.100 -1.111 0.000 1.178 140 G HN 0.778 nan 8.290 nan 0.000 0.510 141 T N 0.861 115.192 114.554 -0.371 0.000 2.802 141 T HA 0.687 5.036 4.350 -0.001 0.000 0.311 141 T C 0.054 174.696 174.700 -0.097 0.000 1.405 141 T CA -0.728 61.290 62.100 -0.137 0.000 1.016 141 T CB 1.205 70.146 68.868 0.121 0.000 1.352 141 T HN 0.705 nan 8.240 nan 0.000 0.498 142 R N 1.435 121.927 120.500 -0.013 0.000 2.500 142 R HA 0.440 4.779 4.340 -0.001 0.000 0.275 142 R C 1.403 177.760 176.300 0.096 0.000 1.051 142 R CA -0.549 55.512 56.100 -0.064 0.000 1.088 142 R CB 0.629 30.763 30.300 -0.277 0.000 1.063 142 R HN 0.597 nan 8.270 nan 0.000 0.511 143 S N 1.740 117.619 115.700 0.298 0.000 2.374 143 S HA -0.196 4.273 4.470 -0.001 0.000 0.227 143 S C 1.317 175.954 174.600 0.062 0.000 1.037 143 S CA 1.821 60.160 58.200 0.232 0.000 1.024 143 S CB -0.112 63.228 63.200 0.233 0.000 0.861 143 S HN 0.570 nan 8.310 nan 0.000 0.456 144 E N -0.059 120.097 120.200 -0.073 0.000 2.209 144 E HA -0.153 4.197 4.350 -0.001 0.000 0.196 144 E C 1.166 177.781 176.600 0.025 0.000 0.993 144 E CA 1.166 57.501 56.400 -0.108 0.000 0.819 144 E CB -0.214 29.336 29.700 -0.251 0.000 0.745 144 E HN 0.628 nan 8.360 nan 0.000 0.477 145 Y N -0.227 120.131 120.300 0.097 0.000 2.462 145 Y HA 0.221 4.771 4.550 -0.001 0.000 0.261 145 Y C 1.615 177.465 175.900 -0.083 0.000 1.146 145 Y CA -0.465 57.659 58.100 0.040 0.000 1.283 145 Y CB -0.357 38.249 38.460 0.244 0.000 1.090 145 Y HN -0.000 nan 8.280 nan 0.000 0.526 146 L N -0.335 120.966 121.223 0.130 0.000 1.955 146 L HA -0.291 4.049 4.340 -0.001 0.000 0.213 146 L C 2.641 179.531 176.870 0.033 0.000 1.072 146 L CA 2.048 56.951 54.840 0.104 0.000 0.755 146 L CB -0.572 41.535 42.059 0.080 0.000 0.888 146 L HN 0.147 nan 8.230 nan 0.000 0.432 147 Q N 0.328 120.125 119.800 -0.004 0.000 2.030 147 Q HA -0.154 4.186 4.340 -0.001 0.000 0.204 147 Q C -0.696 175.245 176.000 -0.098 0.000 0.986 147 Q CA 2.016 57.826 55.803 0.012 0.000 0.843 147 Q CB -1.316 27.420 28.738 -0.004 0.000 0.904 147 Q HN 0.222 nan 8.270 nan 0.000 0.420 148 P HA -0.133 nan 4.420 nan 0.000 0.219 148 P C 1.176 178.015 177.300 -0.769 0.000 1.146 148 P CA 1.083 63.822 63.100 -0.601 0.000 0.808 148 P CB -0.309 30.747 31.700 -1.073 0.000 0.779 149 C N -1.663 117.255 119.300 -0.637 0.000 2.453 149 C HA -0.131 4.329 4.460 -0.001 0.000 0.277 149 C C 2.438 177.476 174.990 0.080 0.000 1.262 149 C CA 0.449 59.319 59.018 -0.246 0.000 1.718 149 C CB -2.096 25.727 27.740 0.139 0.000 2.031 149 C HN 0.145 nan 8.230 nan 0.000 0.480 150 F N 2.025 121.934 119.950 -0.068 0.000 2.146 150 F HA -0.049 4.478 4.527 -0.001 0.000 0.298 150 F C 2.220 178.004 175.800 -0.027 0.000 1.096 150 F CA 2.065 60.051 58.000 -0.023 0.000 1.275 150 F CB -0.886 38.068 39.000 -0.077 0.000 1.008 150 F HN 0.369 nan 8.300 nan 0.000 0.480 151 E N -0.123 119.919 120.200 -0.262 0.000 2.085 151 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 151 E C 1.793 178.294 176.600 -0.166 0.000 0.994 151 E CA 1.517 57.725 56.400 -0.319 0.000 0.801 151 E CB -0.308 29.272 29.700 -0.200 0.000 0.743 151 E HN 0.440 nan 8.360 nan 0.000 0.453 152 D N 0.760 121.139 120.400 -0.035 0.000 2.117 152 D HA -0.094 4.545 4.640 -0.001 0.000 0.198 152 D C 2.135 178.508 176.300 0.122 0.000 0.982 152 D CA 0.622 54.679 54.000 0.094 0.000 0.828 152 D CB -0.261 40.683 40.800 0.241 0.000 0.967 152 D HN 0.120 nan 8.370 nan 0.000 0.464 153 L N 0.705 122.020 121.223 0.152 0.000 1.990 153 L HA -0.148 4.191 4.340 -0.001 0.000 0.213 153 L C 2.572 179.527 176.870 0.142 0.000 1.072 153 L CA 1.679 56.654 54.840 0.225 0.000 0.755 153 L CB -0.842 41.417 42.059 0.334 0.000 0.889 153 L HN 0.112 nan 8.230 nan 0.000 0.432 154 G N -0.738 108.034 108.800 -0.046 0.000 2.448 154 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.219 154 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.219 154 G C 1.363 176.246 174.900 -0.029 0.000 1.127 154 G CA 0.690 45.731 45.100 -0.098 0.000 0.766 154 G HN 0.335 nan 8.290 nan 0.000 0.552 155 N N -0.218 118.478 118.700 -0.007 0.000 2.325 155 N HA 0.155 4.895 4.740 -0.001 0.000 0.182 155 N C 0.909 176.455 175.510 0.061 0.000 1.088 155 N CA -0.152 52.907 53.050 0.015 0.000 0.879 155 N CB 0.359 38.851 38.487 0.007 0.000 0.983 155 N HN 0.242 nan 8.380 nan 0.000 0.471 156 L N 1.231 122.517 121.223 0.105 0.000 2.472 156 L HA -0.039 4.300 4.340 -0.001 0.000 0.273 156 L C 2.122 179.055 176.870 0.105 0.000 1.254 156 L CA 0.179 55.097 54.840 0.130 0.000 0.823 156 L CB 0.569 42.748 42.059 0.199 0.000 1.096 156 L HN 0.093 nan 8.230 nan 0.000 0.521 157 E N 0.737 120.999 120.200 0.103 0.000 2.023 157 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 157 E C 0.217 176.867 176.600 0.083 0.000 1.003 157 E CA 1.179 57.628 56.400 0.082 0.000 0.809 157 E CB 0.091 29.839 29.700 0.080 0.000 0.755 157 E HN 0.405 nan 8.360 nan 0.000 0.449 158 I N 2.504 123.148 120.570 0.123 0.000 2.330 158 I HA 0.215 4.385 4.170 -0.001 0.000 0.286 158 I C -2.313 173.890 176.117 0.144 0.000 1.025 158 I CA -2.108 59.250 61.300 0.098 0.000 1.197 158 I CB 1.391 39.466 38.000 0.124 0.000 1.358 158 I HN -0.002 nan 8.210 nan 0.000 0.467 159 P HA 0.459 nan 4.420 nan 0.000 0.287 159 P C -1.129 176.183 177.300 0.019 0.000 1.270 159 P CA -0.519 62.661 63.100 0.133 0.000 0.844 159 P CB 0.971 32.722 31.700 0.086 0.000 1.068 160 F N 0.359 120.399 119.950 0.149 0.000 2.529 160 F HA 0.329 4.856 4.527 -0.001 0.000 0.320 160 F C 0.629 176.543 175.800 0.189 0.000 1.118 160 F CA -0.360 57.730 58.000 0.150 0.000 0.915 160 F CB 1.694 40.767 39.000 0.122 0.000 1.161 160 F HN 0.176 nan 8.300 nan 0.000 0.445 161 D N 1.875 122.479 120.400 0.340 0.000 2.466 161 D HA 0.396 5.036 4.640 -0.001 0.000 0.262 161 D C -0.211 176.259 176.300 0.284 0.000 1.177 161 D CA -0.220 54.006 54.000 0.376 0.000 1.035 161 D CB 1.249 42.248 40.800 0.333 0.000 1.105 161 D HN 0.145 nan 8.370 nan 0.000 0.551 162 I N 0.884 121.611 120.570 0.262 0.000 2.581 162 I HA 0.264 4.433 4.170 -0.001 0.000 0.288 162 I C 1.388 177.561 176.117 0.094 0.000 1.047 162 I CA -0.373 60.997 61.300 0.118 0.000 1.374 162 I CB 0.642 38.692 38.000 0.083 0.000 1.423 162 I HN 0.315 nan 8.210 nan 0.000 0.549 163 G N 3.595 112.388 108.800 -0.012 0.000 2.504 163 G HA2 0.519 4.479 3.960 -0.001 0.000 0.257 163 G HA3 0.519 4.479 3.960 -0.001 0.000 0.257 163 G C 0.020 174.841 174.900 -0.132 0.000 1.451 163 G CA -0.299 44.758 45.100 -0.071 0.000 1.059 163 G HN 0.783 nan 8.290 nan 0.000 0.550 164 G N -1.451 107.269 108.800 -0.134 0.000 2.471 164 G HA2 0.610 4.569 3.960 -0.001 0.000 0.332 164 G HA3 0.610 4.569 3.960 -0.001 0.000 0.332 164 G C -0.545 174.305 174.900 -0.083 0.000 1.176 164 G CA 0.430 45.444 45.100 -0.142 0.000 0.949 164 G HN 1.564 nan 8.290 nan 0.000 0.488 165 S N -1.111 114.543 115.700 -0.076 0.000 2.558 165 S HA 0.814 5.284 4.470 -0.001 0.000 0.277 165 S C 0.009 174.589 174.600 -0.034 0.000 1.143 165 S CA 0.537 58.712 58.200 -0.042 0.000 0.865 165 S CB 1.323 64.504 63.200 -0.033 0.000 1.102 165 S HN 2.751 nan 8.310 nan 0.000 0.454 166 G N 1.512 110.312 108.800 -0.001 0.000 2.472 166 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.205 166 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.205 166 G C -0.135 174.798 174.900 0.056 0.000 1.270 166 G CA -0.332 44.784 45.100 0.027 0.000 0.974 166 G HN 1.749 nan 8.290 nan 0.000 0.542 167 S N 2.430 118.173 115.700 0.071 0.000 3.983 167 S HA 0.447 4.917 4.470 -0.001 0.000 0.194 167 S C -0.001 174.618 174.600 0.031 0.000 1.464 167 S CA 0.638 58.918 58.200 0.133 0.000 1.021 167 S CB -0.451 62.832 63.200 0.137 0.000 1.424 167 S HN 0.857 nan 8.310 nan 0.000 0.473 168 D N -0.080 120.314 120.400 -0.010 0.000 2.585 168 D HA 0.317 4.957 4.640 -0.001 0.000 0.254 168 D C -0.319 175.965 176.300 -0.028 0.000 1.067 168 D CA -1.151 52.690 54.000 -0.265 0.000 1.090 168 D CB 0.305 40.912 40.800 -0.320 0.000 1.408 168 D HN 0.077 nan 8.370 nan 0.000 0.554 169 L N 0.871 121.938 121.223 -0.261 0.000 2.500 169 L HA 0.208 4.547 4.340 -0.001 0.000 0.272 169 L C 0.322 177.185 176.870 -0.011 0.000 1.149 169 L CA 0.071 54.958 54.840 0.078 0.000 0.897 169 L CB -0.146 41.862 42.059 -0.084 0.000 1.178 169 L HN 0.244 nan 8.230 nan 0.000 0.473 170 R N 2.693 123.239 120.500 0.075 0.000 2.583 170 R HA 0.254 4.593 4.340 -0.001 0.000 0.268 170 R C -0.116 176.180 176.300 -0.005 0.000 1.101 170 R CA -0.552 55.550 56.100 0.003 0.000 1.180 170 R CB -0.110 30.198 30.300 0.013 0.000 1.128 170 R HN 0.581 nan 8.270 nan 0.000 0.568 171 T N 4.613 119.146 114.554 -0.034 0.000 2.736 171 T HA 0.089 4.439 4.350 -0.001 0.000 0.275 171 T C -2.104 172.598 174.700 0.003 0.000 0.962 171 T CA -0.633 61.449 62.100 -0.030 0.000 1.214 171 T CB -0.088 68.766 68.868 -0.024 0.000 0.904 171 T HN 0.234 nan 8.240 nan 0.000 0.529 172 P HA 0.234 nan 4.420 nan 0.000 0.269 172 P C -0.462 176.820 177.300 -0.031 0.000 1.215 172 P CA -0.417 62.697 63.100 0.024 0.000 0.780 172 P CB 0.604 32.332 31.700 0.046 0.000 0.898 173 S N 0.444 116.124 115.700 -0.033 0.000 2.599 173 S HA 0.908 5.378 4.470 -0.001 0.000 0.287 173 S C -1.167 173.360 174.600 -0.122 0.000 1.105 173 S CA -0.897 57.219 58.200 -0.140 0.000 0.899 173 S CB 1.973 65.144 63.200 -0.047 0.000 1.100 173 S HN 0.543 nan 8.310 nan 0.000 0.482 174 A N 0.464 123.128 122.820 -0.261 0.000 2.454 174 A HA 0.752 5.072 4.320 -0.001 0.000 0.302 174 A C 0.368 177.897 177.584 -0.092 0.000 1.079 174 A CA -0.602 51.355 52.037 -0.133 0.000 0.731 174 A CB 0.491 19.428 19.000 -0.105 0.000 1.299 174 A HN 1.961 nan 8.150 nan 0.000 0.413 175 C N 2.168 121.476 119.300 0.013 0.000 2.705 175 C HA 0.356 4.816 4.460 -0.001 0.000 0.382 175 C C 2.160 177.186 174.990 0.059 0.000 1.322 175 C CA 0.175 59.240 59.018 0.078 0.000 2.290 175 C CB -0.470 27.304 27.740 0.056 0.000 2.650 175 C HN 1.122 nan 8.230 nan 0.000 0.695 176 M N 2.237 121.906 119.600 0.115 0.000 2.195 176 M HA 0.139 4.618 4.480 -0.001 0.000 0.260 176 M C 1.299 177.664 176.300 0.108 0.000 1.066 176 M CA 2.273 57.676 55.300 0.171 0.000 1.089 176 M CB -1.814 30.898 32.600 0.186 0.000 1.377 176 M HN 1.512 nan 8.290 nan 0.000 0.411 177 G N 1.974 110.789 108.800 0.025 0.000 2.652 177 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.318 177 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.318 177 G C -1.641 173.248 174.900 -0.019 0.000 1.295 177 G CA 0.511 45.588 45.100 -0.039 0.000 0.999 177 G HN 0.456 nan 8.290 nan 0.000 0.548 178 P HA 0.140 nan 4.420 nan 0.000 0.237 178 P C 1.703 178.983 177.300 -0.034 0.000 1.178 178 P CA 2.021 65.103 63.100 -0.029 0.000 0.766 178 P CB -0.320 31.367 31.700 -0.022 0.000 0.876 179 A N -0.175 122.626 122.820 -0.032 0.000 1.972 179 A HA -0.081 4.238 4.320 -0.001 0.000 0.219 179 A C 2.088 179.667 177.584 -0.009 0.000 1.169 179 A CA 1.447 53.438 52.037 -0.077 0.000 0.635 179 A CB -0.983 17.894 19.000 -0.205 0.000 0.810 179 A HN 0.234 nan 8.150 nan 0.000 0.446 180 L N -3.174 118.076 121.223 0.045 0.000 2.806 180 L HA 0.215 4.554 4.340 -0.001 0.000 0.242 180 L C 0.554 177.403 176.870 -0.034 0.000 1.068 180 L CA -0.315 54.545 54.840 0.033 0.000 0.923 180 L CB 0.507 42.627 42.059 0.101 0.000 1.364 180 L HN 0.288 nan 8.230 nan 0.000 0.511 181 C N 2.494 121.763 119.300 -0.051 0.000 2.307 181 C HA 0.195 4.655 4.460 -0.001 0.000 0.340 181 C C 1.752 176.645 174.990 -0.163 0.000 1.275 181 C CA -0.583 58.350 59.018 -0.142 0.000 1.811 181 C CB 0.491 28.171 27.740 -0.100 0.000 2.372 181 C HN 0.486 nan 8.230 nan 0.000 0.531 182 E N 3.762 123.794 120.200 -0.280 0.000 2.511 182 E HA -0.091 4.258 4.350 -0.001 0.000 0.196 182 E C 0.577 177.161 176.600 -0.027 0.000 1.066 182 E CA 0.976 57.269 56.400 -0.177 0.000 0.871 182 E CB -0.257 29.345 29.700 -0.164 0.000 0.863 182 E HN 0.750 nan 8.360 nan 0.000 0.520 183 F N 1.585 121.526 119.950 -0.016 0.000 2.754 183 F HA 0.387 4.913 4.527 -0.001 0.000 0.297 183 F C 1.420 177.215 175.800 -0.010 0.000 1.122 183 F CA -0.966 57.022 58.000 -0.020 0.000 1.400 183 F CB -0.866 38.137 39.000 0.005 0.000 1.117 183 F HN -0.059 nan 8.300 nan 0.000 0.587 184 A N -0.366 122.531 122.820 0.130 0.000 2.584 184 A HA 0.024 4.344 4.320 -0.001 0.000 0.239 184 A C 1.102 178.728 177.584 0.070 0.000 1.043 184 A CA 0.216 52.280 52.037 0.046 0.000 0.756 184 A CB -0.236 18.749 19.000 -0.024 0.000 0.963 184 A HN 0.521 nan 8.150 nan 0.000 0.511 185 C N 1.190 120.540 119.300 0.082 0.000 2.865 185 C HA 0.415 4.875 4.460 -0.001 0.000 0.280 185 C C 0.451 175.589 174.990 0.247 0.000 1.255 185 C CA 0.613 59.743 59.018 0.187 0.000 1.705 185 C CB -1.993 25.924 27.740 0.295 0.000 2.080 185 C HN 0.857 nan 8.230 nan 0.000 0.591 186 Y N -1.999 118.349 120.300 0.080 0.000 2.744 186 Y HA 0.609 5.159 4.550 -0.001 0.000 0.330 186 Y C -1.133 174.803 175.900 0.059 0.000 1.263 186 Y CA -1.304 56.838 58.100 0.070 0.000 1.065 186 Y CB 0.089 38.579 38.460 0.051 0.000 1.306 186 Y HN -0.224 nan 8.280 nan 0.000 0.459 187 D N 1.589 122.165 120.400 0.294 0.000 2.483 187 D HA 0.135 4.775 4.640 -0.001 0.000 0.220 187 D C 1.191 177.574 176.300 0.137 0.000 1.173 187 D CA 0.689 54.777 54.000 0.147 0.000 0.964 187 D CB 0.865 41.773 40.800 0.180 0.000 1.046 187 D HN 0.809 nan 8.370 nan 0.000 0.517 188 T N 0.871 115.341 114.554 -0.140 0.000 2.635 188 T HA -0.223 4.127 4.350 -0.001 0.000 0.267 188 T C 2.225 176.940 174.700 0.025 0.000 1.040 188 T CA 0.813 62.845 62.100 -0.114 0.000 1.156 188 T CB -0.442 68.277 68.868 -0.248 0.000 0.863 188 T HN 0.378 nan 8.240 nan 0.000 0.430 189 L N 0.608 121.831 121.223 0.001 0.000 2.079 189 L HA -0.065 4.275 4.340 -0.001 0.000 0.210 189 L C 3.064 179.967 176.870 0.054 0.000 1.081 189 L CA 1.838 56.682 54.840 0.007 0.000 0.752 189 L CB -0.755 41.293 42.059 -0.018 0.000 0.896 189 L HN 0.307 nan 8.230 nan 0.000 0.433 190 E N 0.786 121.038 120.200 0.087 0.000 2.016 190 E HA -0.197 4.153 4.350 -0.001 0.000 0.190 190 E C 1.977 178.673 176.600 0.160 0.000 0.985 190 E CA 0.933 57.427 56.400 0.157 0.000 0.802 190 E CB -0.346 29.474 29.700 0.200 0.000 0.762 190 E HN 0.195 nan 8.360 nan 0.000 0.448 191 L N 0.738 121.968 121.223 0.011 0.000 1.997 191 L HA -0.256 4.084 4.340 -0.001 0.000 0.216 191 L C 2.591 179.394 176.870 -0.112 0.000 1.074 191 L CA 2.482 57.122 54.840 -0.333 0.000 0.763 191 L CB -1.338 40.485 42.059 -0.393 0.000 0.890 191 L HN 0.504 nan 8.230 nan 0.000 0.434 192 C N -1.309 117.989 119.300 -0.002 0.000 2.413 192 C HA -0.252 4.208 4.460 -0.001 0.000 0.276 192 C C 2.778 177.787 174.990 0.032 0.000 1.236 192 C CA 1.081 60.108 59.018 0.015 0.000 1.735 192 C CB -1.362 26.378 27.740 0.000 0.000 2.031 192 C HN 0.710 nan 8.230 nan 0.000 0.474 193 Y N 1.606 121.881 120.300 -0.040 0.000 2.207 193 Y HA -0.105 4.444 4.550 -0.001 0.000 0.287 193 Y C 2.279 178.172 175.900 -0.011 0.000 1.156 193 Y CA 2.409 60.489 58.100 -0.033 0.000 1.182 193 Y CB -0.661 37.780 38.460 -0.033 0.000 0.979 193 Y HN 0.488 nan 8.280 nan 0.000 0.521 194 D N -0.280 120.099 120.400 -0.034 0.000 2.162 194 D HA -0.132 4.508 4.640 -0.001 0.000 0.203 194 D C 2.086 178.303 176.300 -0.138 0.000 0.967 194 D CA 0.962 54.913 54.000 -0.083 0.000 0.840 194 D CB -0.062 40.840 40.800 0.170 0.000 0.972 194 D HN 0.484 nan 8.370 nan 0.000 0.482 195 L N 0.404 121.588 121.223 -0.066 0.000 2.141 195 L HA -0.111 4.229 4.340 -0.001 0.000 0.209 195 L C 2.570 179.453 176.870 0.022 0.000 1.094 195 L CA 1.094 55.954 54.840 0.033 0.000 0.763 195 L CB -0.527 41.611 42.059 0.130 0.000 0.908 195 L HN 0.026 nan 8.230 nan 0.000 0.437 196 T N -0.572 113.927 114.554 -0.092 0.000 2.821 196 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 196 T C 1.956 176.528 174.700 -0.214 0.000 1.046 196 T CA 1.097 63.118 62.100 -0.132 0.000 1.139 196 T CB -0.033 68.737 68.868 -0.164 0.000 0.871 196 T HN 0.104 nan 8.240 nan 0.000 0.454 197 M N 1.224 120.607 119.600 -0.362 0.000 2.236 197 M HA 0.040 4.520 4.480 -0.001 0.000 0.266 197 M C 2.481 178.633 176.300 -0.247 0.000 1.070 197 M CA 1.228 56.323 55.300 -0.343 0.000 1.137 197 M CB -1.732 30.567 32.600 -0.502 0.000 1.378 197 M HN 0.179 nan 8.290 nan 0.000 0.426 198 T N -0.755 113.610 114.554 -0.315 0.000 2.915 198 T HA -0.119 4.230 4.350 -0.001 0.000 0.269 198 T C 0.644 175.026 174.700 -0.531 0.000 1.071 198 T CA 1.139 62.942 62.100 -0.495 0.000 1.132 198 T CB -0.244 68.138 68.868 -0.811 0.000 0.878 198 T HN 0.407 nan 8.240 nan 0.000 0.479 199 Y N 0.626 120.899 120.300 -0.044 0.000 2.672 199 Y HA 0.313 4.863 4.550 -0.001 0.000 0.272 199 Y C 1.694 177.496 175.900 -0.164 0.000 1.055 199 Y CA -0.898 57.166 58.100 -0.061 0.000 1.151 199 Y CB 0.374 38.844 38.460 0.017 0.000 1.190 199 Y HN -0.074 nan 8.280 nan 0.000 0.574 200 Q N 0.681 120.449 119.800 -0.054 0.000 2.135 200 Q HA -0.231 4.109 4.340 -0.001 0.000 0.204 200 Q C 1.366 177.283 176.000 -0.139 0.000 0.981 200 Q CA 1.999 57.728 55.803 -0.124 0.000 0.856 200 Q CB 0.005 28.751 28.738 0.014 0.000 0.902 200 Q HN 0.634 nan 8.270 nan 0.000 0.425 201 D N 0.326 120.688 120.400 -0.063 0.000 2.117 201 D HA -0.141 4.499 4.640 -0.001 0.000 0.198 201 D C 1.365 177.528 176.300 -0.227 0.000 0.982 201 D CA 1.015 54.963 54.000 -0.086 0.000 0.828 201 D CB 0.187 40.963 40.800 -0.040 0.000 0.967 201 D HN 0.101 nan 8.370 nan 0.000 0.464 202 E N -0.397 119.632 120.200 -0.286 0.000 2.265 202 E HA -0.049 4.300 4.350 -0.001 0.000 0.196 202 E C 1.810 178.026 176.600 -0.640 0.000 0.996 202 E CA 0.310 56.340 56.400 -0.617 0.000 0.832 202 E CB -0.040 29.227 29.700 -0.723 0.000 0.756 202 E HN 0.404 nan 8.360 nan 0.000 0.491 203 L N -0.578 120.370 121.223 -0.457 0.000 2.200 203 L HA 0.002 4.342 4.340 -0.001 0.000 0.200 203 L C 1.794 178.349 176.870 -0.525 0.000 1.072 203 L CA 0.743 55.294 54.840 -0.481 0.000 0.787 203 L CB 0.021 41.789 42.059 -0.485 0.000 0.957 203 L HN 0.174 nan 8.230 nan 0.000 0.459 204 H N 0.714 119.537 119.070 -0.410 0.000 2.495 204 H HA 0.104 4.660 4.556 -0.001 0.000 0.287 204 H C 0.290 175.432 175.328 -0.309 0.000 1.033 204 H CA 0.684 56.408 56.048 -0.540 0.000 1.307 204 H CB 0.149 29.343 29.762 -0.947 0.000 1.401 204 H HN 0.305 nan 8.280 nan 0.000 0.555 205 R N 0.922 121.302 120.500 -0.200 0.000 2.547 205 R HA 0.246 4.586 4.340 -0.001 0.000 0.280 205 R C -2.784 173.341 176.300 -0.292 0.000 1.630 205 R CA -1.856 54.141 56.100 -0.173 0.000 1.470 205 R CB 1.388 31.615 30.300 -0.122 0.000 1.178 205 R HN -0.014 nan 8.270 nan 0.000 0.591 206 P HA -0.088 nan 4.420 nan 0.000 0.257 206 P C 0.147 177.263 177.300 -0.307 0.000 1.162 206 P CA 0.622 63.547 63.100 -0.292 0.000 0.762 206 P CB 0.589 32.204 31.700 -0.143 0.000 0.753 207 M N 0.457 119.771 119.600 -0.477 0.000 2.211 207 M HA 0.158 4.638 4.480 -0.001 0.000 0.338 207 M C -0.237 175.939 176.300 -0.206 0.000 0.893 207 M CA 0.436 55.511 55.300 -0.376 0.000 1.096 207 M CB 0.116 32.410 32.600 -0.509 0.000 1.923 207 M HN 0.310 nan 8.290 nan 0.000 0.656 208 W N 1.326 122.495 121.300 -0.220 0.000 2.481 208 W HA 0.377 5.037 4.660 -0.001 0.000 0.369 208 W C -1.506 174.762 176.519 -0.419 0.000 1.235 208 W CA -1.751 55.353 57.345 -0.402 0.000 1.344 208 W CB -1.101 28.085 29.460 -0.456 0.000 1.360 208 W HN -0.140 nan 8.180 nan 0.000 0.658 209 P HA -0.174 nan 4.420 nan 0.000 0.217 209 P C -0.261 177.002 177.300 -0.061 0.000 1.148 209 P CA 2.110 64.984 63.100 -0.378 0.000 0.828 209 P CB 0.285 31.526 31.700 -0.766 0.000 0.783 210 Y N -1.925 118.342 120.300 -0.055 0.000 2.965 210 Y HA 0.224 4.774 4.550 -0.001 0.000 0.341 210 Y C -1.059 175.091 175.900 0.416 0.000 1.443 210 Y CA -2.064 56.123 58.100 0.145 0.000 1.101 210 Y CB 0.287 38.843 38.460 0.160 0.000 1.969 210 Y HN -0.363 nan 8.280 nan 0.000 0.419 211 K N 1.741 122.223 120.400 0.138 0.000 2.126 211 K HA 0.550 4.870 4.320 -0.001 0.000 0.257 211 K C -1.650 175.105 176.600 0.259 0.000 1.007 211 K CA -0.217 56.152 56.287 0.137 0.000 0.928 211 K CB 1.605 34.026 32.500 -0.130 0.000 1.013 211 K HN 0.451 nan 8.250 nan 0.000 0.473 212 F N 0.517 120.553 119.950 0.142 0.000 2.569 212 F HA 0.432 4.959 4.527 -0.001 0.000 0.312 212 F C -1.277 174.543 175.800 0.034 0.000 1.109 212 F CA -0.732 57.278 58.000 0.017 0.000 0.919 212 F CB 2.262 41.276 39.000 0.023 0.000 1.211 212 F HN 0.514 nan 8.300 nan 0.000 0.446 213 K N 6.707 126.933 120.400 -0.289 0.000 2.443 213 K HA 0.630 4.950 4.320 -0.001 0.000 0.252 213 K C -1.496 175.061 176.600 -0.071 0.000 0.933 213 K CA -0.643 55.594 56.287 -0.083 0.000 0.792 213 K CB 2.688 35.111 32.500 -0.128 0.000 1.185 213 K HN 0.516 nan 8.250 nan 0.000 0.425 214 I N 2.546 123.200 120.570 0.139 0.000 2.433 214 I HA 0.385 4.554 4.170 -0.001 0.000 0.292 214 I C -0.569 175.615 176.117 0.111 0.000 1.001 214 I CA -0.661 60.756 61.300 0.194 0.000 1.119 214 I CB 1.630 39.800 38.000 0.283 0.000 1.289 214 I HN 0.317 nan 8.210 nan 0.000 0.438 215 K N 4.817 125.268 120.400 0.086 0.000 2.464 215 K HA 0.680 4.999 4.320 -0.001 0.000 0.253 215 K C -1.715 174.928 176.600 0.073 0.000 0.933 215 K CA -0.635 55.688 56.287 0.061 0.000 0.801 215 K CB 2.442 34.965 32.500 0.039 0.000 1.271 215 K HN 0.543 nan 8.250 nan 0.000 0.430 216 C N 2.130 121.478 119.300 0.080 0.000 2.340 216 C HA 0.764 5.224 4.460 -0.001 0.000 0.323 216 C C -0.073 174.958 174.990 0.068 0.000 1.260 216 C CA -0.847 58.256 59.018 0.141 0.000 1.464 216 C CB 0.377 28.236 27.740 0.200 0.000 2.156 216 C HN 0.829 nan 8.230 nan 0.000 0.476 217 A N 1.944 124.805 122.820 0.069 0.000 2.350 217 A HA 0.740 5.060 4.320 -0.001 0.000 0.324 217 A C 0.952 178.466 177.584 -0.117 0.000 1.118 217 A CA -0.005 52.027 52.037 -0.008 0.000 0.783 217 A CB 0.849 19.870 19.000 0.035 0.000 1.236 217 A HN 1.132 nan 8.150 nan 0.000 0.457 218 G N -0.366 108.316 108.800 -0.196 0.000 2.777 218 G HA2 0.328 4.288 3.960 -0.001 0.000 0.211 218 G HA3 0.328 4.288 3.960 -0.001 0.000 0.211 218 G C 0.579 175.462 174.900 -0.027 0.000 1.149 218 G CA 1.105 46.020 45.100 -0.309 0.000 0.785 218 G HN 1.845 nan 8.290 nan 0.000 0.536 219 C N -4.498 114.841 119.300 0.065 0.000 3.306 219 C HA 0.575 5.035 4.460 -0.001 0.000 0.335 219 C C -2.456 172.601 174.990 0.112 0.000 1.382 219 C CA -1.320 57.788 59.018 0.151 0.000 1.254 219 C CB 1.346 29.211 27.740 0.209 0.000 1.555 219 C HN -0.023 nan 8.230 nan 0.000 0.463 220 P HA -0.032 nan 4.420 nan 0.000 0.228 220 P C 1.235 178.567 177.300 0.054 0.000 1.151 220 P CA 1.324 64.457 63.100 0.056 0.000 0.770 220 P CB -0.020 31.697 31.700 0.027 0.000 0.786 221 N N 0.068 118.812 118.700 0.074 0.000 2.192 221 N HA -0.176 4.564 4.740 -0.001 0.000 0.188 221 N C 0.336 175.885 175.510 0.064 0.000 1.013 221 N CA 1.473 54.568 53.050 0.075 0.000 0.863 221 N CB -0.958 37.597 38.487 0.113 0.000 0.990 221 N HN 0.137 nan 8.380 nan 0.000 0.430 222 D N -1.023 119.414 120.400 0.063 0.000 2.812 222 D HA -0.169 4.470 4.640 -0.001 0.000 0.237 222 D C -0.226 176.106 176.300 0.052 0.000 1.162 222 D CA 0.144 54.173 54.000 0.048 0.000 0.740 222 D CB -1.443 39.374 40.800 0.030 0.000 1.000 222 D HN 0.294 nan 8.370 nan 0.000 0.416 223 C N 0.700 120.040 119.300 0.066 0.000 2.551 223 C HA 0.210 4.670 4.460 -0.001 0.000 0.284 223 C C 2.066 177.109 174.990 0.088 0.000 1.329 223 C CA 0.210 59.271 59.018 0.072 0.000 1.683 223 C CB -1.460 26.328 27.740 0.082 0.000 1.730 223 C HN 0.555 nan 8.230 nan 0.000 0.591 224 V N -2.989 116.978 119.914 0.089 0.000 3.176 224 V HA 0.606 4.726 4.120 -0.001 0.000 0.332 224 V C 1.165 177.305 176.094 0.077 0.000 1.414 224 V CA 0.356 62.728 62.300 0.121 0.000 1.133 224 V CB -1.126 30.797 31.823 0.166 0.000 1.088 224 V HN 0.462 nan 8.190 nan 0.000 0.473 225 A N 1.337 124.184 122.820 0.046 0.000 2.791 225 A HA -0.231 4.088 4.320 -0.001 0.000 0.292 225 A C 1.824 179.411 177.584 0.006 0.000 1.487 225 A CA 1.148 53.198 52.037 0.021 0.000 0.760 225 A CB -2.143 16.866 19.000 0.016 0.000 1.031 225 A HN 1.633 nan 8.150 nan 0.000 0.503 226 S N 0.331 116.033 115.700 0.005 0.000 2.399 226 S HA -0.229 4.241 4.470 -0.001 0.000 0.231 226 S C 1.686 176.250 174.600 -0.059 0.000 1.022 226 S CA 1.318 59.507 58.200 -0.018 0.000 0.983 226 S CB -0.438 62.756 63.200 -0.010 0.000 0.803 226 S HN 1.126 nan 8.310 nan 0.000 0.480 227 K N 1.320 121.687 120.400 -0.055 0.000 2.296 227 K HA 0.340 4.660 4.320 -0.001 0.000 0.200 227 K C 2.058 178.616 176.600 -0.070 0.000 1.048 227 K CA 0.877 57.118 56.287 -0.077 0.000 0.966 227 K CB -0.304 32.165 32.500 -0.052 0.000 0.754 227 K HN 0.391 nan 8.250 nan 0.000 0.466 228 A N 2.112 124.902 122.820 -0.050 0.000 1.997 228 A HA 0.025 4.345 4.320 -0.001 0.000 0.212 228 A C 1.956 179.500 177.584 -0.068 0.000 1.178 228 A CA 0.354 52.362 52.037 -0.048 0.000 0.698 228 A CB -0.042 18.941 19.000 -0.029 0.000 0.842 228 A HN 0.326 nan 8.150 nan 0.000 0.458 229 R N 0.271 120.732 120.500 -0.065 0.000 2.572 229 R HA 0.149 4.488 4.340 -0.001 0.000 0.370 229 R C -0.513 175.737 176.300 -0.084 0.000 1.005 229 R CA 0.846 56.907 56.100 -0.065 0.000 1.146 229 R CB 0.025 30.305 30.300 -0.032 0.000 1.390 229 R HN 0.416 nan 8.270 nan 0.000 0.553 230 S N -0.925 114.706 115.700 -0.115 0.000 2.570 230 S HA 0.359 4.828 4.470 -0.001 0.000 0.286 230 S C -0.359 174.078 174.600 -0.272 0.000 1.099 230 S CA -0.692 57.410 58.200 -0.162 0.000 0.913 230 S CB 2.132 65.281 63.200 -0.086 0.000 1.085 230 S HN 0.056 nan 8.310 nan 0.000 0.480 231 D N -0.041 120.094 120.400 -0.442 0.000 2.317 231 D HA 0.193 4.833 4.640 -0.001 0.000 0.211 231 D C -0.520 175.519 176.300 -0.436 0.000 0.966 231 D CA 0.892 54.513 54.000 -0.632 0.000 0.876 231 D CB 0.034 40.090 40.800 -1.242 0.000 0.927 231 D HN 0.474 nan 8.370 nan 0.000 0.519 232 F N 0.647 120.327 119.950 -0.451 0.000 2.949 232 F HA 0.494 5.020 4.527 -0.001 0.000 0.376 232 F C -1.172 174.535 175.800 -0.154 0.000 1.205 232 F CA -0.997 56.861 58.000 -0.236 0.000 1.155 232 F CB 0.886 39.864 39.000 -0.037 0.000 1.495 232 F HN -0.230 nan 8.300 nan 0.000 0.551 233 A N 6.717 129.330 122.820 -0.344 0.000 2.276 233 A HA 0.693 5.012 4.320 -0.001 0.000 0.300 233 A C -0.573 176.834 177.584 -0.296 0.000 1.235 233 A CA -0.390 51.510 52.037 -0.229 0.000 0.867 233 A CB 0.107 18.995 19.000 -0.187 0.000 1.137 233 A HN 0.659 nan 8.150 nan 0.000 0.527 234 I N 3.874 124.361 120.570 -0.138 0.000 2.359 234 I HA 0.335 4.505 4.170 -0.001 0.000 0.284 234 I C -0.784 175.371 176.117 0.063 0.000 1.018 234 I CA 0.063 61.292 61.300 -0.118 0.000 1.173 234 I CB 0.853 38.806 38.000 -0.078 0.000 1.326 234 I HN 0.469 nan 8.210 nan 0.000 0.462 235 I N 5.231 125.814 120.570 0.022 0.000 2.410 235 I HA 0.394 4.564 4.170 -0.001 0.000 0.286 235 I C 0.887 177.086 176.117 0.137 0.000 1.009 235 I CA -0.376 60.977 61.300 0.088 0.000 1.111 235 I CB 1.756 39.760 38.000 0.006 0.000 1.262 235 I HN 0.589 nan 8.210 nan 0.000 0.443 236 G N 3.361 112.327 108.800 0.277 0.000 2.594 236 G HA2 0.482 4.442 3.960 -0.001 0.000 0.243 236 G HA3 0.482 4.442 3.960 -0.001 0.000 0.243 236 G C -0.303 174.724 174.900 0.212 0.000 1.229 236 G CA 0.221 45.509 45.100 0.313 0.000 0.843 236 G HN 0.536 nan 8.290 nan 0.000 0.578 237 T N -0.481 114.221 114.554 0.247 0.000 2.661 237 T HA 0.598 4.948 4.350 -0.001 0.000 0.305 237 T C -2.024 172.972 174.700 0.493 0.000 1.441 237 T CA -0.363 61.886 62.100 0.249 0.000 0.999 237 T CB 0.533 69.414 68.868 0.022 0.000 1.650 237 T HN 1.174 nan 8.240 nan 0.000 0.489 238 W N 0.435 121.871 121.300 0.227 0.000 3.062 238 W HA 0.809 5.468 4.660 -0.001 0.000 0.336 238 W C -0.040 176.558 176.519 0.132 0.000 1.224 238 W CA -0.867 56.617 57.345 0.231 0.000 1.159 238 W CB 1.143 30.683 29.460 0.134 0.000 1.454 238 W HN 0.635 nan 8.180 nan 0.000 0.569 239 K N -0.260 120.253 120.400 0.188 0.000 2.399 239 K HA 0.004 4.324 4.320 -0.001 0.000 0.196 239 K C 0.255 176.898 176.600 0.072 0.000 1.117 239 K CA 0.437 56.692 56.287 -0.053 0.000 0.965 239 K CB 0.188 32.504 32.500 -0.308 0.000 0.983 239 K HN 0.586 nan 8.250 nan 0.000 0.531 240 D N 0.138 120.680 120.400 0.238 0.000 2.507 240 D HA 0.049 4.689 4.640 -0.001 0.000 0.280 240 D C -0.153 176.335 176.300 0.313 0.000 1.219 240 D CA -0.371 53.746 54.000 0.195 0.000 1.085 240 D CB 0.031 40.903 40.800 0.121 0.000 1.134 240 D HN -0.217 nan 8.370 nan 0.000 0.583 241 D N -0.498 120.009 120.400 0.178 0.000 2.341 241 D HA 0.219 4.859 4.640 -0.001 0.000 0.245 241 D C 0.286 176.641 176.300 0.092 0.000 1.106 241 D CA -0.186 53.910 54.000 0.160 0.000 0.905 241 D CB 0.719 41.569 40.800 0.084 0.000 1.202 241 D HN 0.306 nan 8.370 nan 0.000 0.426 242 I N 1.707 122.341 120.570 0.108 0.000 2.587 242 I HA -0.095 4.075 4.170 -0.001 0.000 0.284 242 I C 0.679 176.760 176.117 -0.060 0.000 1.134 242 I CA 0.105 61.367 61.300 -0.063 0.000 1.410 242 I CB 0.080 38.092 38.000 0.020 0.000 1.392 242 I HN -0.026 nan 8.210 nan 0.000 0.545 243 K N 5.556 125.890 120.400 -0.111 0.000 2.412 243 K HA 0.351 4.671 4.320 -0.001 0.000 0.281 243 K C -0.825 175.753 176.600 -0.037 0.000 1.027 243 K CA -0.251 56.001 56.287 -0.057 0.000 0.989 243 K CB 0.672 33.136 32.500 -0.061 0.000 0.935 243 K HN 0.295 nan 8.250 nan 0.000 0.475 244 V N 2.712 122.624 119.914 -0.003 0.000 2.487 244 V HA 0.141 4.260 4.120 -0.001 0.000 0.298 244 V C -0.763 175.350 176.094 0.032 0.000 1.028 244 V CA -0.871 61.438 62.300 0.015 0.000 0.860 244 V CB 1.675 33.520 31.823 0.035 0.000 0.991 244 V HN 0.744 nan 8.190 nan 0.000 0.427 245 D N 3.737 124.161 120.400 0.041 0.000 2.329 245 D HA 0.269 4.908 4.640 -0.001 0.000 0.232 245 D C 0.826 177.170 176.300 0.072 0.000 1.088 245 D CA -0.320 53.711 54.000 0.052 0.000 0.835 245 D CB 1.859 42.688 40.800 0.048 0.000 1.078 245 D HN 0.446 nan 8.370 nan 0.000 0.495 246 Q N 2.887 122.736 119.800 0.082 0.000 2.172 246 Q HA -0.097 4.243 4.340 -0.001 0.000 0.200 246 Q C 1.298 177.366 176.000 0.113 0.000 0.964 246 Q CA 1.027 56.901 55.803 0.118 0.000 0.855 246 Q CB 0.152 28.963 28.738 0.121 0.000 0.918 246 Q HN 0.675 nan 8.270 nan 0.000 0.444 247 E N 1.286 121.533 120.200 0.078 0.000 2.085 247 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 247 E C 1.943 178.573 176.600 0.050 0.000 0.994 247 E CA 1.260 57.697 56.400 0.062 0.000 0.801 247 E CB -0.137 29.587 29.700 0.040 0.000 0.743 247 E HN 0.347 nan 8.360 nan 0.000 0.453 248 A N 0.864 123.714 122.820 0.051 0.000 1.897 248 A HA -0.083 4.236 4.320 -0.001 0.000 0.215 248 A C 2.503 180.139 177.584 0.087 0.000 1.181 248 A CA 0.800 52.857 52.037 0.034 0.000 0.620 248 A CB -0.574 18.470 19.000 0.073 0.000 0.821 248 A HN 0.119 nan 8.150 nan 0.000 0.443 249 V N 0.399 120.383 119.914 0.117 0.000 2.392 249 V HA -0.304 3.816 4.120 -0.001 0.000 0.249 249 V C 2.456 178.520 176.094 -0.050 0.000 1.059 249 V CA 2.445 64.768 62.300 0.039 0.000 1.051 249 V CB -0.647 31.150 31.823 -0.042 0.000 0.658 249 V HN 0.562 nan 8.190 nan 0.000 0.455 250 K N -0.336 120.111 120.400 0.077 0.000 2.097 250 K HA -0.208 4.111 4.320 -0.001 0.000 0.205 250 K C 2.190 178.834 176.600 0.073 0.000 1.050 250 K CA 1.486 57.861 56.287 0.146 0.000 0.938 250 K CB -0.143 32.462 32.500 0.176 0.000 0.718 250 K HN 0.344 nan 8.250 nan 0.000 0.442 251 E N 0.403 120.617 120.200 0.022 0.000 2.150 251 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 251 E C 1.525 178.130 176.600 0.008 0.000 0.985 251 E CA 1.350 57.751 56.400 0.001 0.000 0.814 251 E CB -0.154 29.503 29.700 -0.073 0.000 0.752 251 E HN 0.289 nan 8.360 nan 0.000 0.466 252 Y N 0.135 120.414 120.300 -0.036 0.000 2.181 252 Y HA -0.101 4.449 4.550 -0.001 0.000 0.288 252 Y C 2.331 177.931 175.900 -0.501 0.000 1.146 252 Y CA 1.315 59.244 58.100 -0.285 0.000 1.164 252 Y CB -0.863 37.380 38.460 -0.361 0.000 0.982 252 Y HN 0.160 nan 8.280 nan 0.000 0.515 253 A N -0.279 122.446 122.820 -0.159 0.000 2.070 253 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 253 A C 2.358 179.940 177.584 -0.003 0.000 1.159 253 A CA 1.739 53.708 52.037 -0.113 0.000 0.656 253 A CB -1.042 18.019 19.000 0.102 0.000 0.800 253 A HN 0.514 nan 8.150 nan 0.000 0.453 254 S N -1.204 114.534 115.700 0.064 0.000 2.447 254 S HA -0.117 4.353 4.470 -0.001 0.000 0.233 254 S C 1.553 176.287 174.600 0.224 0.000 1.006 254 S CA 1.074 59.367 58.200 0.155 0.000 0.957 254 S CB -0.533 62.787 63.200 0.201 0.000 0.773 254 S HN 1.033 nan 8.310 nan 0.000 0.507 255 W N -0.361 120.966 121.300 0.044 0.000 4.301 255 W HA 0.468 5.128 4.660 -0.001 0.000 0.191 255 W C 0.284 176.830 176.519 0.045 0.000 1.108 255 W CA -0.584 56.785 57.345 0.040 0.000 1.676 255 W CB -0.085 29.393 29.460 0.029 0.000 0.650 255 W HN 0.163 nan 8.180 nan 0.000 0.943 256 M N 4.290 123.186 119.600 -1.173 0.000 2.188 256 M HA 0.130 4.610 4.480 -0.001 0.000 0.354 256 M C -0.021 176.016 176.300 -0.440 0.000 1.342 256 M CA 0.526 55.216 55.300 -1.016 0.000 1.117 256 M CB 0.658 32.423 32.600 -1.392 0.000 1.670 256 M HN -0.112 nan 8.290 nan 0.000 0.466 257 D N 5.765 126.022 120.400 -0.237 0.000 2.489 257 D HA 0.076 4.716 4.640 -0.001 0.000 0.237 257 D C 0.949 177.155 176.300 -0.157 0.000 1.212 257 D CA 0.156 54.081 54.000 -0.126 0.000 1.058 257 D CB 0.025 40.798 40.800 -0.044 0.000 1.098 257 D HN 0.717 nan 8.370 nan 0.000 0.509 258 I N 2.131 122.571 120.570 -0.217 0.000 2.315 258 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 258 I C 2.327 178.385 176.117 -0.098 0.000 1.117 258 I CA 0.681 61.825 61.300 -0.261 0.000 1.404 258 I CB -0.011 37.668 38.000 -0.534 0.000 1.071 258 I HN 0.312 nan 8.210 nan 0.000 0.419 259 E N 1.681 121.887 120.200 0.011 0.000 2.065 259 E HA -0.272 4.077 4.350 -0.001 0.000 0.201 259 E C 1.838 178.456 176.600 0.030 0.000 1.016 259 E CA 2.006 58.449 56.400 0.072 0.000 0.818 259 E CB -0.270 29.490 29.700 0.100 0.000 0.749 259 E HN 0.393 nan 8.360 nan 0.000 0.453 260 N N -0.165 118.542 118.700 0.011 0.000 2.173 260 N HA -0.065 4.674 4.740 -0.001 0.000 0.184 260 N C 1.565 177.081 175.510 0.009 0.000 1.025 260 N CA 1.296 54.351 53.050 0.009 0.000 0.852 260 N CB -0.075 38.417 38.487 0.007 0.000 0.998 260 N HN 0.361 nan 8.380 nan 0.000 0.427 261 E N 0.041 120.239 120.200 -0.004 0.000 2.442 261 E HA 0.039 4.389 4.350 -0.001 0.000 0.195 261 E C 1.291 177.961 176.600 0.118 0.000 1.030 261 E CA 0.178 56.597 56.400 0.032 0.000 0.869 261 E CB 0.697 30.385 29.700 -0.019 0.000 0.857 261 E HN 0.094 nan 8.360 nan 0.000 0.505 262 V N -0.718 119.218 119.914 0.037 0.000 3.097 262 V HA -0.066 4.053 4.120 -0.001 0.000 0.223 262 V C 2.002 178.138 176.094 0.069 0.000 1.199 262 V CA 0.188 62.521 62.300 0.055 0.000 1.260 262 V CB -0.172 31.572 31.823 -0.131 0.000 1.155 262 V HN -0.008 nan 8.190 nan 0.000 0.509 263 V N 0.651 120.585 119.914 0.033 0.000 2.255 263 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 263 V C 2.388 178.504 176.094 0.036 0.000 1.051 263 V CA 2.299 64.630 62.300 0.051 0.000 1.018 263 V CB -0.847 31.024 31.823 0.080 0.000 0.641 263 V HN 0.488 nan 8.190 nan 0.000 0.445 264 K N -0.500 119.915 120.400 0.024 0.000 2.283 264 K HA -0.007 4.313 4.320 -0.001 0.000 0.202 264 K C 1.931 178.518 176.600 -0.022 0.000 1.048 264 K CA 0.979 57.268 56.287 0.004 0.000 0.948 264 K CB -0.123 32.378 32.500 0.002 0.000 0.742 264 K HN 0.420 nan 8.250 nan 0.000 0.458 265 L N 0.177 121.379 121.223 -0.035 0.000 2.354 265 L HA 0.033 4.373 4.340 -0.001 0.000 0.212 265 L C 1.263 178.057 176.870 -0.127 0.000 1.091 265 L CA -0.425 54.336 54.840 -0.131 0.000 0.828 265 L CB 0.076 41.958 42.059 -0.294 0.000 0.973 265 L HN 0.158 nan 8.230 nan 0.000 0.461 266 C N 3.160 122.443 119.300 -0.028 0.000 2.437 266 C HA -0.023 4.436 4.460 -0.001 0.000 0.399 266 C C 0.025 174.999 174.990 -0.026 0.000 1.478 266 C CA -1.115 57.902 59.018 -0.001 0.000 1.538 266 C CB 0.285 28.044 27.740 0.031 0.000 2.506 266 C HN 0.245 nan 8.230 nan 0.000 0.603 267 P HA -0.053 nan 4.420 nan 0.000 0.219 267 P C 1.029 178.317 177.300 -0.020 0.000 1.150 267 P CA 2.278 65.358 63.100 -0.033 0.000 0.814 267 P CB -0.194 31.486 31.700 -0.032 0.000 0.787 268 T N -5.671 108.876 114.554 -0.011 0.000 3.092 268 T HA 0.433 4.783 4.350 -0.001 0.000 0.258 268 T C 1.441 176.141 174.700 0.000 0.000 1.031 268 T CA 0.339 62.434 62.100 -0.007 0.000 0.925 268 T CB -0.591 68.272 68.868 -0.008 0.000 1.036 268 T HN 0.220 nan 8.240 nan 0.000 0.544 269 G N 1.260 110.063 108.800 0.004 0.000 2.166 269 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.260 269 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.260 269 G C 1.009 175.921 174.900 0.020 0.000 0.986 269 G CA 0.056 45.163 45.100 0.011 0.000 0.683 269 G HN 1.105 nan 8.290 nan 0.000 0.527 270 A N -0.821 122.013 122.820 0.023 0.000 2.235 270 A HA 0.578 4.897 4.320 -0.001 0.000 0.208 270 A C 1.062 178.672 177.584 0.043 0.000 1.172 270 A CA 1.173 53.228 52.037 0.030 0.000 0.786 270 A CB 0.140 19.157 19.000 0.029 0.000 0.804 270 A HN 1.306 nan 8.150 nan 0.000 0.479 271 I N 0.032 120.631 120.570 0.049 0.000 2.410 271 I HA 0.402 4.572 4.170 -0.001 0.000 0.286 271 I C -0.944 175.222 176.117 0.081 0.000 1.009 271 I CA -0.699 60.640 61.300 0.065 0.000 1.111 271 I CB 1.328 39.363 38.000 0.057 0.000 1.262 271 I HN -0.016 nan 8.210 nan 0.000 0.443 272 K N 7.450 127.909 120.400 0.098 0.000 2.118 272 K HA 0.477 4.797 4.320 -0.001 0.000 0.254 272 K C -1.532 175.200 176.600 0.221 0.000 0.961 272 K CA -0.549 55.807 56.287 0.116 0.000 0.876 272 K CB 1.788 34.326 32.500 0.063 0.000 1.077 272 K HN 0.582 nan 8.250 nan 0.000 0.440 273 W N 4.650 125.945 121.300 -0.009 0.000 3.216 273 W HA 0.096 4.756 4.660 0.000 0.000 0.335 273 W C -1.049 175.464 176.519 -0.010 0.000 1.077 273 W CA -0.602 56.736 57.345 -0.011 0.000 1.252 273 W CB 1.367 30.815 29.460 -0.021 0.000 1.312 273 W HN 0.816 nan 8.180 nan 0.000 0.446 274 D N 2.561 122.501 120.400 -0.767 0.000 2.389 274 D HA 0.269 4.908 4.640 -0.001 0.000 0.206 274 D C 1.457 177.341 176.300 -0.694 0.000 1.055 274 D CA 0.918 54.580 54.000 -0.563 0.000 0.856 274 D CB 0.595 41.184 40.800 -0.351 0.000 0.957 274 D HN 0.723 nan 8.370 nan 0.000 0.509 275 G N 0.197 108.218 108.800 -1.298 0.000 2.545 275 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.195 275 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.195 275 G C 1.097 175.598 174.900 -0.666 0.000 1.009 275 G CA 0.112 44.769 45.100 -0.738 0.000 0.703 275 G HN 0.262 nan 8.290 nan 0.000 0.479 276 K N 0.074 120.015 120.400 -0.765 0.000 2.538 276 K HA 0.396 4.716 4.320 -0.001 0.000 0.215 276 K C 0.145 176.605 176.600 -0.232 0.000 1.345 276 K CA 0.703 56.779 56.287 -0.352 0.000 0.985 276 K CB 1.464 33.859 32.500 -0.176 0.000 1.116 276 K HN 0.429 nan 8.250 nan 0.000 0.582 277 E N 0.635 120.594 120.200 -0.401 0.000 2.304 277 E HA 0.276 4.626 4.350 -0.001 0.000 0.277 277 E C -1.700 174.991 176.600 0.151 0.000 0.898 277 E CA -0.798 55.595 56.400 -0.011 0.000 0.764 277 E CB 1.299 30.979 29.700 -0.032 0.000 1.216 277 E HN -0.079 nan 8.360 nan 0.000 0.419 278 L N 3.263 124.735 121.223 0.416 0.000 2.312 278 L HA 0.535 4.875 4.340 -0.001 0.000 0.281 278 L C -0.983 176.003 176.870 0.193 0.000 1.070 278 L CA 0.245 55.337 54.840 0.420 0.000 0.805 278 L CB 1.737 43.993 42.059 0.329 0.000 1.174 278 L HN 0.618 nan 8.230 nan 0.000 0.434 279 T N 6.271 120.917 114.554 0.154 0.000 3.009 279 T HA 0.478 4.828 4.350 -0.001 0.000 0.346 279 T C -0.166 174.582 174.700 0.079 0.000 1.092 279 T CA -0.170 61.985 62.100 0.091 0.000 1.080 279 T CB 0.037 68.941 68.868 0.060 0.000 1.037 279 T HN 0.361 nan 8.240 nan 0.000 0.487 280 I N 2.608 123.221 120.570 0.072 0.000 2.352 280 I HA 0.194 4.364 4.170 -0.001 0.000 0.290 280 I C 0.391 176.542 176.117 0.058 0.000 1.036 280 I CA -0.576 60.764 61.300 0.066 0.000 1.336 280 I CB 0.650 38.694 38.000 0.073 0.000 1.407 280 I HN 0.451 nan 8.210 nan 0.000 0.497 281 D N 6.719 127.149 120.400 0.049 0.000 2.374 281 D HA 0.036 4.676 4.640 -0.001 0.000 0.240 281 D C 0.832 177.158 176.300 0.043 0.000 1.229 281 D CA 0.170 54.193 54.000 0.039 0.000 0.895 281 D CB 0.471 41.287 40.800 0.028 0.000 1.046 281 D HN 0.444 nan 8.370 nan 0.000 0.498 282 N N 3.009 121.740 118.700 0.053 0.000 2.381 282 N HA -0.081 4.659 4.740 -0.001 0.000 0.182 282 N C 1.460 176.990 175.510 0.034 0.000 1.025 282 N CA 0.417 53.507 53.050 0.066 0.000 0.888 282 N CB 0.298 38.842 38.487 0.095 0.000 0.965 282 N HN 0.429 nan 8.380 nan 0.000 0.438 283 R N 1.107 121.619 120.500 0.020 0.000 2.115 283 R HA -0.011 4.329 4.340 -0.001 0.000 0.230 283 R C 1.266 177.563 176.300 -0.005 0.000 1.111 283 R CA 0.824 56.925 56.100 0.002 0.000 0.976 283 R CB 0.051 30.352 30.300 0.002 0.000 0.870 283 R HN 0.343 nan 8.270 nan 0.000 0.445 284 E N -0.183 120.019 120.200 0.003 0.000 2.474 284 E HA -0.020 4.330 4.350 -0.001 0.000 0.194 284 E C 0.355 176.952 176.600 -0.004 0.000 1.041 284 E CA -0.129 56.270 56.400 -0.002 0.000 0.874 284 E CB 0.234 29.936 29.700 0.004 0.000 0.914 284 E HN 0.137 nan 8.360 nan 0.000 0.498 285 C N 1.570 120.871 119.300 0.003 0.000 2.653 285 C HA 0.058 4.518 4.460 -0.001 0.000 0.421 285 C C 2.025 176.983 174.990 -0.052 0.000 1.334 285 C CA -0.173 58.845 59.018 0.000 0.000 1.885 285 C CB 0.100 27.865 27.740 0.042 0.000 2.645 285 C HN 0.311 nan 8.230 nan 0.000 0.601 286 V N 2.579 122.456 119.914 -0.062 0.000 3.643 286 V HA 0.439 4.559 4.120 -0.001 0.000 0.280 286 V C 0.871 176.860 176.094 -0.175 0.000 1.351 286 V CA 0.472 62.709 62.300 -0.104 0.000 1.073 286 V CB -0.873 30.910 31.823 -0.066 0.000 0.863 286 V HN 1.053 nan 8.190 nan 0.000 0.436 287 R N -0.466 119.929 120.500 -0.175 0.000 3.390 287 R HA -0.174 4.166 4.340 -0.001 0.000 0.280 287 R C 1.190 177.422 176.300 -0.113 0.000 1.126 287 R CA 0.620 56.547 56.100 -0.288 0.000 0.757 287 R CB -2.863 26.929 30.300 -0.847 0.000 1.296 287 R HN 0.887 nan 8.270 nan 0.000 0.431 288 C N -1.561 117.723 119.300 -0.027 0.000 2.446 288 C HA 0.133 4.592 4.460 -0.001 0.000 0.279 288 C C 1.679 176.695 174.990 0.042 0.000 1.366 288 C CA 0.722 59.743 59.018 0.005 0.000 1.763 288 C CB 0.123 27.869 27.740 0.010 0.000 1.929 288 C HN 0.730 nan 8.230 nan 0.000 0.509 289 M N -0.959 118.685 119.600 0.074 0.000 3.050 289 M HA -0.184 4.295 4.480 -0.001 0.000 0.221 289 M C 0.899 177.179 176.300 -0.032 0.000 0.558 289 M CA 1.582 56.901 55.300 0.031 0.000 0.848 289 M CB -2.607 29.990 32.600 -0.005 0.000 3.017 289 M HN 0.767 nan 8.290 nan 0.000 0.301 290 H N 0.750 119.787 119.070 -0.056 0.000 2.290 290 H HA -0.133 4.423 4.556 -0.001 0.000 0.298 290 H C 2.234 177.501 175.328 -0.102 0.000 1.087 290 H CA 3.571 59.577 56.048 -0.070 0.000 1.291 290 H CB -0.149 29.584 29.762 -0.049 0.000 1.369 290 H HN 0.732 nan 8.280 nan 0.000 0.492 291 C N -0.027 119.190 119.300 -0.137 0.000 2.413 291 C HA -0.075 4.384 4.460 -0.001 0.000 0.276 291 C C 2.672 177.492 174.990 -0.283 0.000 1.248 291 C CA 0.902 59.785 59.018 -0.224 0.000 1.742 291 C CB -1.401 26.289 27.740 -0.082 0.000 2.017 291 C HN 0.630 nan 8.230 nan 0.000 0.481 292 I N 1.992 122.408 120.570 -0.256 0.000 2.286 292 I HA -0.111 4.058 4.170 -0.001 0.000 0.245 292 I C 2.397 178.269 176.117 -0.408 0.000 1.104 292 I CA 1.537 62.632 61.300 -0.341 0.000 1.397 292 I CB -0.701 37.027 38.000 -0.454 0.000 1.072 292 I HN 0.315 nan 8.210 nan 0.000 0.417 293 N N 1.218 119.660 118.700 -0.429 0.000 2.137 293 N HA -0.183 4.556 4.740 -0.001 0.000 0.190 293 N C 1.700 177.109 175.510 -0.169 0.000 1.017 293 N CA 1.225 54.124 53.050 -0.252 0.000 0.859 293 N CB -0.247 38.142 38.487 -0.164 0.000 1.002 293 N HN 0.311 nan 8.380 nan 0.000 0.428 294 K N -0.334 119.860 120.400 -0.343 0.000 2.228 294 K HA 0.091 4.410 4.320 -0.001 0.000 0.202 294 K C 0.593 176.947 176.600 -0.409 0.000 1.051 294 K CA 0.409 56.475 56.287 -0.368 0.000 0.960 294 K CB 0.177 32.357 32.500 -0.534 0.000 0.743 294 K HN 0.207 nan 8.250 nan 0.000 0.458 295 M N 0.940 120.290 119.600 -0.416 0.000 3.402 295 M HA 0.109 4.588 4.480 -0.001 0.000 0.372 295 M C -2.102 174.110 176.300 -0.146 0.000 1.610 295 M CA -1.307 53.605 55.300 -0.647 0.000 0.650 295 M CB 1.483 33.670 32.600 -0.688 0.000 1.421 295 M HN -0.215 nan 8.290 nan 0.000 0.493 296 P HA -0.149 nan 4.420 nan 0.000 0.220 296 P C 0.479 177.923 177.300 0.241 0.000 1.148 296 P CA 1.318 64.579 63.100 0.268 0.000 0.803 296 P CB 0.067 31.991 31.700 0.372 0.000 0.782 297 K N -0.444 120.145 120.400 0.314 0.000 2.362 297 K HA 0.057 4.377 4.320 -0.001 0.000 0.200 297 K C 1.974 178.705 176.600 0.219 0.000 1.046 297 K CA 1.148 57.576 56.287 0.235 0.000 0.952 297 K CB -0.112 32.492 32.500 0.174 0.000 0.753 297 K HN 0.112 nan 8.250 nan 0.000 0.466 298 A N 0.029 123.009 122.820 0.267 0.000 2.070 298 A HA 0.189 4.509 4.320 -0.001 0.000 0.202 298 A C 0.144 177.762 177.584 0.056 0.000 1.277 298 A CA 0.107 52.247 52.037 0.171 0.000 0.872 298 A CB 0.543 19.686 19.000 0.239 0.000 0.933 298 A HN 0.031 nan 8.150 nan 0.000 0.475 299 L N 0.879 122.108 121.223 0.011 0.000 2.362 299 L HA 0.478 4.818 4.340 -0.001 0.000 0.275 299 L C -0.494 176.341 176.870 -0.059 0.000 0.998 299 L CA -0.260 54.552 54.840 -0.047 0.000 0.820 299 L CB 1.876 43.877 42.059 -0.096 0.000 1.270 299 L HN 0.159 nan 8.230 nan 0.000 0.415 300 K N 3.210 123.547 120.400 -0.105 0.000 2.328 300 K HA 0.653 4.973 4.320 -0.001 0.000 0.246 300 K C -2.606 173.761 176.600 -0.388 0.000 0.955 300 K CA -1.954 54.243 56.287 -0.150 0.000 0.817 300 K CB 1.553 34.002 32.500 -0.085 0.000 1.208 300 K HN 0.212 nan 8.250 nan 0.000 0.432 301 P HA -0.076 nan 4.420 nan 0.000 0.266 301 P C -0.010 176.757 177.300 -0.888 0.000 1.193 301 P CA 0.128 62.476 63.100 -1.254 0.000 0.770 301 P CB 0.390 31.618 31.700 -0.787 0.000 0.836 302 G N 1.397 109.460 108.800 -1.228 0.000 2.616 302 G HA2 0.016 3.976 3.960 -0.001 0.000 0.268 302 G HA3 0.016 3.976 3.960 -0.001 0.000 0.268 302 G C 0.528 175.351 174.900 -0.128 0.000 1.213 302 G CA -0.317 44.522 45.100 -0.435 0.000 0.926 302 G HN 0.354 nan 8.290 nan 0.000 0.523 303 D N -0.771 119.623 120.400 -0.009 0.000 2.183 303 D HA -0.071 4.568 4.640 -0.001 0.000 0.203 303 D C 1.130 177.498 176.300 0.113 0.000 0.969 303 D CA 0.790 54.815 54.000 0.042 0.000 0.842 303 D CB 0.189 41.008 40.800 0.031 0.000 0.957 303 D HN 0.583 nan 8.370 nan 0.000 0.484 304 E N 1.437 121.728 120.200 0.152 0.000 1.802 304 E HA 0.090 4.440 4.350 -0.001 0.000 0.265 304 E C -0.305 176.503 176.600 0.346 0.000 1.168 304 E CA -0.187 56.322 56.400 0.182 0.000 1.033 304 E CB 0.131 29.876 29.700 0.074 0.000 1.095 304 E HN 0.030 nan 8.360 nan 0.000 0.436 305 R N 1.356 122.073 120.500 0.363 0.000 2.532 305 R HA 0.703 5.043 4.340 -0.001 0.000 0.272 305 R C 0.245 176.794 176.300 0.415 0.000 1.032 305 R CA 0.034 56.383 56.100 0.415 0.000 1.089 305 R CB 1.847 32.313 30.300 0.276 0.000 1.098 305 R HN 0.568 nan 8.270 nan 0.000 0.526 306 G N -0.573 108.343 108.800 0.192 0.000 2.399 306 G HA2 0.466 4.426 3.960 -0.001 0.000 0.256 306 G HA3 0.466 4.426 3.960 -0.001 0.000 0.256 306 G C -2.002 172.691 174.900 -0.345 0.000 1.236 306 G CA -0.084 44.806 45.100 -0.351 0.000 0.914 306 G HN 0.727 nan 8.290 nan 0.000 0.482 307 A N -1.019 121.399 122.820 -0.670 0.000 2.549 307 A HA 0.822 5.141 4.320 -0.001 0.000 0.297 307 A C -0.490 176.888 177.584 -0.343 0.000 1.061 307 A CA -0.073 51.752 52.037 -0.352 0.000 0.690 307 A CB 1.546 20.337 19.000 -0.349 0.000 1.287 307 A HN 1.154 nan 8.150 nan 0.000 0.402 308 T N 2.134 116.582 114.554 -0.178 0.000 2.806 308 T HA 0.490 4.839 4.350 -0.001 0.000 0.290 308 T C 0.020 174.597 174.700 -0.206 0.000 0.966 308 T CA 0.240 62.252 62.100 -0.146 0.000 1.060 308 T CB 0.216 69.035 68.868 -0.082 0.000 0.927 308 T HN 0.403 nan 8.240 nan 0.000 0.485 309 I N 3.802 124.222 120.570 -0.251 0.000 2.342 309 I HA 0.232 4.401 4.170 -0.001 0.000 0.291 309 I C -0.627 175.278 176.117 -0.353 0.000 1.010 309 I CA -0.611 60.448 61.300 -0.402 0.000 1.308 309 I CB 0.865 38.545 38.000 -0.534 0.000 1.400 309 I HN 0.232 nan 8.210 nan 0.000 0.488 310 L N 8.061 129.042 121.223 -0.403 0.000 2.287 310 L HA 0.480 4.820 4.340 -0.001 0.000 0.287 310 L C -0.483 176.099 176.870 -0.479 0.000 1.022 310 L CA -0.311 54.319 54.840 -0.349 0.000 0.814 310 L CB 1.305 43.226 42.059 -0.230 0.000 1.217 310 L HN 0.397 nan 8.230 nan 0.000 0.420 311 I N 2.745 122.938 120.570 -0.627 0.000 2.412 311 I HA 0.688 4.858 4.170 -0.001 0.000 0.296 311 I C 0.833 176.332 176.117 -1.030 0.000 0.987 311 I CA 0.592 61.431 61.300 -0.769 0.000 1.180 311 I CB 1.583 39.120 38.000 -0.772 0.000 1.340 311 I HN 0.699 nan 8.210 nan 0.000 0.455 312 G N 4.080 112.441 108.800 -0.732 0.000 2.218 312 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.216 312 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.216 312 G C 0.672 175.308 174.900 -0.439 0.000 0.994 312 G CA -0.265 44.425 45.100 -0.682 0.000 0.637 312 G HN 1.151 nan 8.290 nan 0.000 0.505 313 G N 0.775 109.369 108.800 -0.344 0.000 2.368 313 G HA2 0.517 4.477 3.960 -0.001 0.000 0.233 313 G HA3 0.517 4.477 3.960 -0.001 0.000 0.233 313 G C 0.150 174.914 174.900 -0.226 0.000 1.267 313 G CA 1.216 46.188 45.100 -0.215 0.000 0.873 313 G HN 1.495 nan 8.290 nan 0.000 0.539 314 K N 0.106 120.409 120.400 -0.162 0.000 2.685 314 K HA 0.646 4.965 4.320 -0.001 0.000 0.290 314 K C -0.390 176.148 176.600 -0.103 0.000 1.018 314 K CA -0.788 55.406 56.287 -0.154 0.000 0.860 314 K CB 0.627 33.017 32.500 -0.184 0.000 1.498 314 K HN 0.796 nan 8.250 nan 0.000 0.390 315 A N 1.004 123.771 122.820 -0.088 0.000 2.310 315 A HA 0.391 4.711 4.320 -0.001 0.000 0.260 315 A C -1.691 175.832 177.584 -0.102 0.000 1.112 315 A CA -1.158 50.828 52.037 -0.084 0.000 0.804 315 A CB -0.572 18.392 19.000 -0.061 0.000 1.081 315 A HN 0.662 nan 8.150 nan 0.000 0.499 316 P HA -0.070 nan 4.420 nan 0.000 0.216 316 P C -0.080 177.122 177.300 -0.164 0.000 1.150 316 P CA 0.922 63.872 63.100 -0.250 0.000 0.837 316 P CB -0.088 31.338 31.700 -0.457 0.000 0.786 317 F N -1.260 118.722 119.950 0.053 0.000 2.484 317 F HA 0.003 4.530 4.527 -0.001 0.000 0.360 317 F C 1.836 177.686 175.800 0.083 0.000 1.101 317 F CA -0.073 57.969 58.000 0.070 0.000 1.251 317 F CB -0.062 38.985 39.000 0.077 0.000 1.132 317 F HN -0.314 nan 8.300 nan 0.000 0.570 318 V N 1.805 121.890 119.914 0.285 0.000 2.599 318 V HA -0.088 4.031 4.120 -0.001 0.000 0.245 318 V C 1.399 177.635 176.094 0.237 0.000 1.046 318 V CA 1.378 63.858 62.300 0.300 0.000 1.065 318 V CB -0.402 31.532 31.823 0.185 0.000 0.703 318 V HN 0.736 nan 8.190 nan 0.000 0.464 319 E N 0.241 120.563 120.200 0.203 0.000 2.465 319 E HA 0.436 4.785 4.350 -0.001 0.000 0.191 319 E C 0.766 177.555 176.600 0.314 0.000 1.053 319 E CA 0.505 57.071 56.400 0.276 0.000 0.869 319 E CB 0.481 30.427 29.700 0.409 0.000 0.977 319 E HN 0.565 nan 8.360 nan 0.000 0.483 320 G N 0.961 109.863 108.800 0.170 0.000 2.428 320 G HA2 0.131 4.091 3.960 -0.001 0.000 0.681 320 G HA3 0.131 4.091 3.960 -0.001 0.000 0.681 320 G C -0.638 174.308 174.900 0.076 0.000 1.340 320 G CA -0.738 44.442 45.100 0.133 0.000 0.915 320 G HN 0.230 nan 8.290 nan 0.000 0.645 321 A N -0.570 122.269 122.820 0.032 0.000 2.483 321 A HA 0.666 4.985 4.320 -0.001 0.000 0.238 321 A C 0.785 178.412 177.584 0.072 0.000 1.070 321 A CA 0.730 52.771 52.037 0.007 0.000 0.770 321 A CB 0.249 19.241 19.000 -0.013 0.000 1.008 321 A HN 2.209 nan 8.150 nan 0.000 0.497 322 V N 1.168 121.099 119.914 0.028 0.000 2.709 322 V HA 0.510 4.630 4.120 -0.001 0.000 0.308 322 V C -0.299 175.824 176.094 0.047 0.000 1.062 322 V CA -0.567 61.787 62.300 0.090 0.000 0.901 322 V CB 1.515 33.406 31.823 0.112 0.000 1.003 322 V HN 0.674 nan 8.190 nan 0.000 0.425 323 I N 3.755 124.381 120.570 0.092 0.000 2.301 323 I HA 0.446 4.615 4.170 -0.001 0.000 0.292 323 I C 1.399 177.589 176.117 0.122 0.000 1.046 323 I CA -0.076 61.261 61.300 0.062 0.000 1.282 323 I CB 1.001 39.037 38.000 0.061 0.000 1.409 323 I HN 0.954 nan 8.210 nan 0.000 0.484 324 G N 6.166 114.967 108.800 0.002 0.000 2.469 324 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.229 324 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.229 324 G C -0.739 174.189 174.900 0.048 0.000 1.222 324 G CA -0.197 44.839 45.100 -0.107 0.000 0.861 324 G HN 0.812 nan 8.290 nan 0.000 0.538 325 W N 0.503 121.763 121.300 -0.068 0.000 2.719 325 W HA 0.594 5.254 4.660 -0.001 0.000 0.352 325 W C -0.439 176.050 176.519 -0.050 0.000 1.085 325 W CA -1.654 55.666 57.345 -0.041 0.000 1.187 325 W CB 0.750 30.209 29.460 -0.002 0.000 1.417 325 W HN 0.402 nan 8.180 nan 0.000 0.557 326 V N 3.595 123.605 119.914 0.160 0.000 2.506 326 V HA 0.091 4.211 4.120 -0.001 0.000 0.296 326 V C 0.867 177.009 176.094 0.080 0.000 1.004 326 V CA 1.493 63.831 62.300 0.063 0.000 1.150 326 V CB -0.330 31.544 31.823 0.085 0.000 0.911 326 V HN 0.928 nan 8.190 nan 0.000 0.476 327 A N 5.147 127.950 122.820 -0.028 0.000 1.984 327 A HA 0.468 4.787 4.320 -0.001 0.000 0.203 327 A C 0.583 178.203 177.584 0.061 0.000 1.292 327 A CA 0.324 52.404 52.037 0.072 0.000 0.782 327 A CB 0.633 19.650 19.000 0.029 0.000 0.924 327 A HN 0.634 nan 8.150 nan 0.000 0.475 328 V N 0.816 120.718 119.914 -0.021 0.000 2.509 328 V HA 0.262 4.381 4.120 -0.001 0.000 0.289 328 V C -2.252 173.829 176.094 -0.021 0.000 1.026 328 V CA -0.912 61.374 62.300 -0.023 0.000 0.872 328 V CB 1.697 33.485 31.823 -0.059 0.000 1.017 328 V HN 0.139 nan 8.190 nan 0.000 0.436 329 P HA -0.097 nan 4.420 nan 0.000 0.216 329 P C -0.057 177.311 177.300 0.114 0.000 1.153 329 P CA 1.498 64.629 63.100 0.052 0.000 0.858 329 P CB 0.242 31.980 31.700 0.063 0.000 0.789 330 F N -1.293 118.629 119.950 -0.047 0.000 2.588 330 F HA 0.520 5.047 4.527 -0.000 0.000 0.318 330 F C -1.538 174.241 175.800 -0.035 0.000 1.155 330 F CA -1.085 56.892 58.000 -0.039 0.000 0.967 330 F CB 1.595 40.578 39.000 -0.027 0.000 1.236 330 F HN -0.396 nan 8.300 nan 0.000 0.455 331 V N 5.607 125.267 119.914 -0.423 0.000 2.789 331 V HA 0.484 4.604 4.120 -0.001 0.000 0.311 331 V C -0.670 175.123 176.094 -0.503 0.000 1.073 331 V CA -0.456 61.687 62.300 -0.263 0.000 0.921 331 V CB 2.111 33.837 31.823 -0.162 0.000 1.009 331 V HN 0.838 nan 8.190 nan 0.000 0.426 332 E N 2.910 123.009 120.200 -0.168 0.000 2.392 332 E HA 0.333 4.683 4.350 -0.001 0.000 0.264 332 E C -0.894 175.647 176.600 -0.099 0.000 1.024 332 E CA 0.038 56.388 56.400 -0.084 0.000 0.903 332 E CB 1.270 31.012 29.700 0.070 0.000 0.963 332 E HN 0.563 nan 8.360 nan 0.000 0.432 333 V N 4.263 124.132 119.914 -0.076 0.000 2.266 333 V HA 0.254 4.373 4.120 -0.001 0.000 0.271 333 V C -0.621 175.593 176.094 0.201 0.000 1.032 333 V CA -0.487 61.822 62.300 0.014 0.000 0.806 333 V CB 0.232 31.886 31.823 -0.282 0.000 1.052 333 V HN 0.700 nan 8.190 nan 0.000 0.449 334 E N 2.309 122.607 120.200 0.162 0.000 2.321 334 E HA 0.525 4.874 4.350 -0.001 0.000 0.278 334 E C -0.938 175.303 176.600 -0.598 0.000 0.902 334 E CA -1.126 55.217 56.400 -0.095 0.000 0.758 334 E CB 2.108 31.786 29.700 -0.037 0.000 1.213 334 E HN 0.329 nan 8.360 nan 0.000 0.426 335 K N 2.869 122.795 120.400 -0.790 0.000 2.451 335 K HA 0.108 4.428 4.320 -0.001 0.000 0.280 335 K C -1.504 174.820 176.600 -0.461 0.000 1.020 335 K CA -1.174 54.534 56.287 -0.965 0.000 1.008 335 K CB 0.463 32.671 32.500 -0.486 0.000 0.917 335 K HN 0.450 nan 8.250 nan 0.000 0.478 336 P HA 0.070 nan 4.420 nan 0.000 0.249 336 P C -1.133 175.996 177.300 -0.285 0.000 1.583 336 P CA -0.289 62.589 63.100 -0.370 0.000 0.988 336 P CB -0.153 31.461 31.700 -0.145 0.000 1.530 337 Y N -1.066 119.221 120.300 -0.021 0.000 3.396 337 Y HA -0.268 4.282 4.550 -0.001 0.000 0.214 337 Y C 1.111 176.993 175.900 -0.030 0.000 1.203 337 Y CA 0.329 58.410 58.100 -0.032 0.000 1.401 337 Y CB -3.182 35.258 38.460 -0.034 0.000 1.409 337 Y HN 0.080 nan 8.280 nan 0.000 0.594 338 D N 0.557 120.980 120.400 0.038 0.000 2.190 338 D HA -0.201 4.439 4.640 -0.001 0.000 0.200 338 D C 1.977 178.290 176.300 0.022 0.000 0.992 338 D CA 1.707 55.720 54.000 0.023 0.000 0.854 338 D CB -0.042 40.754 40.800 -0.007 0.000 0.936 338 D HN 0.778 nan 8.370 nan 0.000 0.462 339 E N -0.198 120.017 120.200 0.024 0.000 2.051 339 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 339 E C 2.140 178.741 176.600 0.002 0.000 0.991 339 E CA 0.664 57.068 56.400 0.007 0.000 0.799 339 E CB -0.047 29.657 29.700 0.007 0.000 0.748 339 E HN 0.250 nan 8.360 nan 0.000 0.449 340 I N 0.791 121.378 120.570 0.029 0.000 2.179 340 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 340 I C 2.335 178.422 176.117 -0.050 0.000 1.088 340 I CA 1.258 62.572 61.300 0.024 0.000 1.357 340 I CB -0.157 37.869 38.000 0.043 0.000 1.051 340 I HN 0.030 nan 8.210 nan 0.000 0.409 341 K N 0.537 120.935 120.400 -0.005 0.000 2.152 341 K HA -0.222 4.097 4.320 -0.001 0.000 0.206 341 K C 1.947 178.495 176.600 -0.086 0.000 1.048 341 K CA 1.485 57.770 56.287 -0.002 0.000 0.933 341 K CB -0.155 32.412 32.500 0.112 0.000 0.721 341 K HN 0.383 nan 8.250 nan 0.000 0.447 342 E N 0.406 120.563 120.200 -0.071 0.000 2.152 342 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 342 E C 1.880 178.382 176.600 -0.164 0.000 0.983 342 E CA 0.739 57.085 56.400 -0.090 0.000 0.818 342 E CB 0.012 29.678 29.700 -0.058 0.000 0.758 342 E HN 0.290 nan 8.360 nan 0.000 0.467 343 I N 0.659 121.117 120.570 -0.187 0.000 2.233 343 I HA -0.245 3.924 4.170 -0.001 0.000 0.243 343 I C 2.235 178.084 176.117 -0.446 0.000 1.093 343 I CA 0.781 61.944 61.300 -0.229 0.000 1.380 343 I CB -0.157 37.792 38.000 -0.085 0.000 1.067 343 I HN 0.073 nan 8.210 nan 0.000 0.413 344 L N 0.473 121.275 121.223 -0.702 0.000 1.970 344 L HA -0.261 4.078 4.340 -0.001 0.000 0.212 344 L C 2.603 178.646 176.870 -1.379 0.000 1.071 344 L CA 1.764 55.754 54.840 -1.417 0.000 0.751 344 L CB -0.616 40.508 42.059 -1.559 0.000 0.889 344 L HN 0.248 nan 8.230 nan 0.000 0.432 345 E N -0.324 119.454 120.200 -0.704 0.000 2.118 345 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 345 E C 2.216 178.733 176.600 -0.140 0.000 0.992 345 E CA 1.131 57.389 56.400 -0.237 0.000 0.804 345 E CB -0.168 29.525 29.700 -0.011 0.000 0.741 345 E HN 0.524 nan 8.360 nan 0.000 0.458 346 A N 0.962 123.666 122.820 -0.194 0.000 1.898 346 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 346 A C 2.141 179.698 177.584 -0.045 0.000 1.181 346 A CA 0.933 52.907 52.037 -0.106 0.000 0.620 346 A CB -0.461 18.447 19.000 -0.154 0.000 0.819 346 A HN 0.127 nan 8.150 nan 0.000 0.442 347 I N -1.649 118.817 120.570 -0.174 0.000 2.142 347 I HA -0.283 3.886 4.170 -0.001 0.000 0.240 347 I C 2.523 178.699 176.117 0.098 0.000 1.078 347 I CA 1.194 62.483 61.300 -0.017 0.000 1.343 347 I CB -0.401 37.469 38.000 -0.218 0.000 1.046 347 I HN 0.485 nan 8.210 nan 0.000 0.405 348 W N 1.415 122.570 121.300 -0.241 0.000 2.318 348 W HA -0.216 4.443 4.660 -0.001 0.000 0.313 348 W C 2.412 178.883 176.519 -0.080 0.000 1.221 348 W CA 0.909 58.058 57.345 -0.327 0.000 1.266 348 W CB -1.518 27.630 29.460 -0.520 0.000 1.150 348 W HN 0.244 nan 8.180 nan 0.000 0.496 349 D N -1.164 119.377 120.400 0.235 0.000 2.092 349 D HA -0.201 4.438 4.640 -0.001 0.000 0.193 349 D C 1.760 178.204 176.300 0.240 0.000 0.994 349 D CA 1.608 55.728 54.000 0.200 0.000 0.828 349 D CB -1.156 39.739 40.800 0.158 0.000 0.963 349 D HN 0.170 nan 8.370 nan 0.000 0.450 350 W N 0.629 121.975 121.300 0.076 0.000 2.318 350 W HA -0.229 4.430 4.660 -0.001 0.000 0.313 350 W C 2.209 178.830 176.519 0.170 0.000 1.221 350 W CA 1.293 58.698 57.345 0.100 0.000 1.266 350 W CB -0.875 28.638 29.460 0.088 0.000 1.150 350 W HN 0.161 nan 8.180 nan 0.000 0.496 351 W N 1.603 122.826 121.300 -0.128 0.000 2.418 351 W HA -0.080 4.580 4.660 -0.001 0.000 0.292 351 W C 2.081 178.470 176.519 -0.217 0.000 1.213 351 W CA 2.030 59.169 57.345 -0.343 0.000 1.283 351 W CB -1.014 28.319 29.460 -0.212 0.000 1.119 351 W HN -0.047 nan 8.180 nan 0.000 0.542 352 D N 0.163 120.476 120.400 -0.144 0.000 2.149 352 D HA -0.275 4.365 4.640 -0.001 0.000 0.198 352 D C 1.913 178.136 176.300 -0.130 0.000 0.990 352 D CA 1.953 55.841 54.000 -0.187 0.000 0.839 352 D CB -0.143 40.663 40.800 0.011 0.000 0.948 352 D HN 0.315 nan 8.370 nan 0.000 0.460 353 E N -0.366 119.794 120.200 -0.065 0.000 2.076 353 E HA -0.087 4.263 4.350 -0.001 0.000 0.190 353 E C 1.598 178.146 176.600 -0.086 0.000 0.979 353 E CA 1.109 57.488 56.400 -0.034 0.000 0.807 353 E CB 0.123 29.854 29.700 0.052 0.000 0.761 353 E HN 0.184 nan 8.360 nan 0.000 0.454 354 E N -0.167 119.924 120.200 -0.183 0.000 2.372 354 E HA 0.163 4.513 4.350 -0.001 0.000 0.201 354 E C 0.683 177.174 176.600 -0.182 0.000 0.938 354 E CA 0.553 56.843 56.400 -0.185 0.000 0.944 354 E CB 0.003 29.530 29.700 -0.289 0.000 0.937 354 E HN 0.202 nan 8.360 nan 0.000 0.495 355 G N 2.165 110.818 108.800 -0.245 0.000 2.391 355 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.234 355 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.234 355 G C 0.038 174.866 174.900 -0.119 0.000 1.284 355 G CA -0.054 44.933 45.100 -0.188 0.000 0.873 355 G HN -0.053 nan 8.290 nan 0.000 0.549 356 K N 0.468 120.848 120.400 -0.035 0.000 2.168 356 K HA 0.142 4.461 4.320 -0.001 0.000 0.258 356 K C 0.136 176.753 176.600 0.028 0.000 1.010 356 K CA -0.552 55.744 56.287 0.016 0.000 0.929 356 K CB 0.741 33.267 32.500 0.043 0.000 0.998 356 K HN 0.394 nan 8.250 nan 0.000 0.479 357 F N 2.781 122.674 119.950 -0.094 0.000 2.569 357 F HA -0.100 4.427 4.527 -0.001 0.000 0.395 357 F C 0.557 176.274 175.800 -0.139 0.000 1.028 357 F CA 0.794 58.725 58.000 -0.114 0.000 1.158 357 F CB -0.228 38.710 39.000 -0.102 0.000 1.023 357 F HN 0.597 nan 8.300 nan 0.000 0.547 358 R N 2.840 122.965 120.500 -0.624 0.000 3.532 358 R HA -0.222 4.118 4.340 -0.001 0.000 0.284 358 R C -0.347 175.750 176.300 -0.338 0.000 1.140 358 R CA 0.915 56.493 56.100 -0.870 0.000 0.768 358 R CB -1.529 27.984 30.300 -1.312 0.000 1.252 358 R HN 0.803 nan 8.270 nan 0.000 0.454 359 E N 1.095 121.313 120.200 0.030 0.000 2.175 359 E HA 0.245 4.595 4.350 -0.001 0.000 0.278 359 E C -0.150 176.763 176.600 0.522 0.000 0.969 359 E CA -0.796 55.738 56.400 0.224 0.000 0.796 359 E CB 0.816 30.609 29.700 0.154 0.000 1.104 359 E HN 0.031 nan 8.360 nan 0.000 0.395 360 R N 3.150 123.869 120.500 0.364 0.000 2.500 360 R HA 0.123 4.463 4.340 -0.001 0.000 0.275 360 R C 1.227 177.477 176.300 -0.083 0.000 1.051 360 R CA -0.336 55.862 56.100 0.165 0.000 1.088 360 R CB 0.502 30.772 30.300 -0.049 0.000 1.063 360 R HN 0.700 nan 8.270 nan 0.000 0.511 361 I N 2.057 122.312 120.570 -0.525 0.000 2.145 361 I HA -0.240 3.930 4.170 -0.001 0.000 0.244 361 I C 1.963 177.867 176.117 -0.355 0.000 1.075 361 I CA 2.346 63.281 61.300 -0.607 0.000 1.332 361 I CB -0.753 36.884 38.000 -0.605 0.000 1.033 361 I HN 0.850 nan 8.210 nan 0.000 0.410 362 G N -0.642 107.904 108.800 -0.422 0.000 2.440 362 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 362 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 362 G C 1.594 176.183 174.900 -0.517 0.000 1.154 362 G CA 1.002 45.815 45.100 -0.479 0.000 0.767 362 G HN 0.546 nan 8.290 nan 0.000 0.552 363 E N -0.517 119.434 120.200 -0.415 0.000 2.072 363 E HA -0.062 4.287 4.350 -0.001 0.000 0.191 363 E C 2.376 178.992 176.600 0.027 0.000 0.985 363 E CA 0.635 56.901 56.400 -0.223 0.000 0.801 363 E CB -0.161 29.500 29.700 -0.066 0.000 0.750 363 E HN 0.338 nan 8.360 nan 0.000 0.452 364 L N 1.038 122.269 121.223 0.013 0.000 2.046 364 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 364 L C 1.951 178.920 176.870 0.165 0.000 1.077 364 L CA 1.561 56.429 54.840 0.048 0.000 0.747 364 L CB -0.198 41.824 42.059 -0.062 0.000 0.896 364 L HN 0.118 nan 8.230 nan 0.000 0.432 365 I N -2.088 118.599 120.570 0.195 0.000 2.394 365 I HA -0.272 3.898 4.170 -0.001 0.000 0.251 365 I C 1.862 178.238 176.117 0.431 0.000 1.136 365 I CA 0.823 62.339 61.300 0.359 0.000 1.425 365 I CB -0.522 37.564 38.000 0.143 0.000 1.079 365 I HN 0.376 nan 8.210 nan 0.000 0.425 366 W N 1.211 122.609 121.300 0.163 0.000 2.465 366 W HA -0.075 4.584 4.660 -0.001 0.000 0.268 366 W C 2.766 179.336 176.519 0.085 0.000 1.242 366 W CA 0.838 58.236 57.345 0.089 0.000 1.248 366 W CB -0.582 28.917 29.460 0.064 0.000 1.118 366 W HN 0.164 nan 8.180 nan 0.000 0.587 367 R N 0.244 120.939 120.500 0.325 0.000 2.105 367 R HA -0.018 4.321 4.340 -0.001 0.000 0.214 367 R C 1.921 178.333 176.300 0.187 0.000 1.091 367 R CA 0.937 57.167 56.100 0.217 0.000 1.007 367 R CB -0.093 30.313 30.300 0.176 0.000 0.912 367 R HN -0.205 nan 8.270 nan 0.000 0.450 368 K N -0.103 120.444 120.400 0.244 0.000 2.284 368 K HA 0.244 4.563 4.320 -0.001 0.000 0.198 368 K C 0.414 177.134 176.600 0.201 0.000 1.048 368 K CA 0.875 57.308 56.287 0.244 0.000 0.987 368 K CB 0.976 33.722 32.500 0.411 0.000 0.800 368 K HN 0.386 nan 8.250 nan 0.000 0.486 369 G N 1.152 110.098 108.800 0.244 0.000 2.587 369 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.686 369 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.686 369 G C 0.350 175.387 174.900 0.228 0.000 1.236 369 G CA -0.461 44.749 45.100 0.184 0.000 0.820 369 G HN -0.115 nan 8.290 nan 0.000 0.645 370 M N 0.481 120.203 119.600 0.202 0.000 2.349 370 M HA -0.015 4.464 4.480 -0.001 0.000 0.266 370 M C 2.707 179.118 176.300 0.185 0.000 1.076 370 M CA 1.853 57.311 55.300 0.264 0.000 1.126 370 M CB -0.746 32.001 32.600 0.244 0.000 1.392 370 M HN 0.810 nan 8.290 nan 0.000 0.440 371 R N 0.625 121.177 120.500 0.087 0.000 2.081 371 R HA -0.174 4.166 4.340 -0.001 0.000 0.235 371 R C 1.826 178.099 176.300 -0.045 0.000 1.131 371 R CA 2.018 58.126 56.100 0.013 0.000 0.960 371 R CB -0.566 29.727 30.300 -0.012 0.000 0.856 371 R HN 0.388 nan 8.270 nan 0.000 0.436 372 E N -0.295 119.883 120.200 -0.036 0.000 2.106 372 E HA -0.190 4.160 4.350 -0.001 0.000 0.192 372 E C 1.654 178.043 176.600 -0.353 0.000 0.984 372 E CA 1.002 57.319 56.400 -0.138 0.000 0.806 372 E CB -0.175 29.517 29.700 -0.013 0.000 0.750 372 E HN 0.431 nan 8.360 nan 0.000 0.458 373 F N 1.210 120.940 119.950 -0.368 0.000 2.095 373 F HA -0.175 4.352 4.527 -0.001 0.000 0.298 373 F C 1.770 177.359 175.800 -0.352 0.000 1.104 373 F CA 1.441 59.149 58.000 -0.487 0.000 1.232 373 F CB -0.232 38.703 39.000 -0.108 0.000 0.987 373 F HN 0.007 nan 8.300 nan 0.000 0.475 374 L N -0.212 120.844 121.223 -0.278 0.000 2.093 374 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 374 L C 2.544 179.224 176.870 -0.317 0.000 1.085 374 L CA 0.980 55.635 54.840 -0.308 0.000 0.755 374 L CB -0.725 41.278 42.059 -0.092 0.000 0.904 374 L HN -0.009 nan 8.230 nan 0.000 0.435 375 K N 0.279 120.514 120.400 -0.274 0.000 2.097 375 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 375 K C 2.001 178.419 176.600 -0.302 0.000 1.049 375 K CA 1.071 57.215 56.287 -0.239 0.000 0.933 375 K CB -0.443 31.940 32.500 -0.194 0.000 0.717 375 K HN 0.112 nan 8.250 nan 0.000 0.442 376 V N 1.765 121.403 119.914 -0.460 0.000 2.343 376 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 376 V C 2.031 177.885 176.094 -0.400 0.000 1.051 376 V CA 1.878 63.883 62.300 -0.492 0.000 1.036 376 V CB -0.470 30.855 31.823 -0.831 0.000 0.654 376 V HN 0.369 nan 8.190 nan 0.000 0.451 377 I N -1.566 118.712 120.570 -0.486 0.000 3.793 377 I HA 0.501 4.670 4.170 -0.001 0.000 0.315 377 I C 1.386 177.348 176.117 -0.258 0.000 1.275 377 I CA 0.639 61.709 61.300 -0.384 0.000 1.214 377 I CB -0.495 37.210 38.000 -0.492 0.000 1.018 377 I HN 0.268 nan 8.210 nan 0.000 0.439 378 G N 1.899 110.558 108.800 -0.235 0.000 2.249 378 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.273 378 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.273 378 G C 0.141 174.965 174.900 -0.127 0.000 1.036 378 G CA 0.223 45.229 45.100 -0.157 0.000 0.824 378 G HN 0.588 nan 8.290 nan 0.000 0.504 379 R N -0.571 119.842 120.500 -0.146 0.000 2.854 379 R HA 0.548 4.887 4.340 -0.001 0.000 0.271 379 R C -0.435 175.818 176.300 -0.078 0.000 0.996 379 R CA -0.938 55.102 56.100 -0.100 0.000 0.961 379 R CB 1.191 31.432 30.300 -0.099 0.000 1.182 379 R HN 0.218 nan 8.270 nan 0.000 0.479 380 E N 0.983 121.157 120.200 -0.043 0.000 2.216 380 E HA 0.265 4.615 4.350 -0.001 0.000 0.279 380 E C -0.517 176.081 176.600 -0.004 0.000 0.997 380 E CA -0.555 55.830 56.400 -0.026 0.000 0.817 380 E CB 1.736 31.426 29.700 -0.017 0.000 1.096 380 E HN 0.682 nan 8.360 nan 0.000 0.393 381 A N 3.067 125.890 122.820 0.005 0.000 2.609 381 A HA -0.052 4.268 4.320 -0.001 0.000 0.232 381 A C 0.163 177.759 177.584 0.020 0.000 1.041 381 A CA 0.727 52.778 52.037 0.025 0.000 0.753 381 A CB 0.138 19.149 19.000 0.018 0.000 0.966 381 A HN 0.583 nan 8.150 nan 0.000 0.510 382 D N 1.708 122.127 120.400 0.032 0.000 2.970 382 D HA 0.145 4.785 4.640 -0.001 0.000 0.230 382 D C 0.651 176.968 176.300 0.027 0.000 1.276 382 D CA -0.417 53.598 54.000 0.025 0.000 0.910 382 D CB 1.995 42.812 40.800 0.028 0.000 1.590 382 D HN 0.294 nan 8.370 nan 0.000 0.551 383 V N 4.909 124.831 119.914 0.014 0.000 2.636 383 V HA -0.243 3.876 4.120 -0.001 0.000 0.258 383 V C 1.931 178.033 176.094 0.013 0.000 1.092 383 V CA 1.991 64.296 62.300 0.009 0.000 1.110 383 V CB -0.280 31.543 31.823 -0.001 0.000 0.685 383 V HN 0.469 nan 8.190 nan 0.000 0.481 384 R N -0.942 119.570 120.500 0.019 0.000 2.276 384 R HA 0.111 4.451 4.340 -0.001 0.000 0.203 384 R C 2.086 178.415 176.300 0.048 0.000 1.017 384 R CA 1.075 57.189 56.100 0.022 0.000 1.010 384 R CB -0.264 30.045 30.300 0.015 0.000 0.900 384 R HN 0.491 nan 8.270 nan 0.000 0.469 385 M N 0.413 120.054 119.600 0.068 0.000 2.394 385 M HA -0.007 4.472 4.480 -0.001 0.000 0.264 385 M C 0.395 176.751 176.300 0.092 0.000 1.073 385 M CA 0.631 56.004 55.300 0.122 0.000 1.111 385 M CB 0.351 33.041 32.600 0.150 0.000 1.401 385 M HN -0.049 nan 8.290 nan 0.000 0.448 386 V N -2.735 117.201 119.914 0.037 0.000 2.667 386 V HA 0.351 4.470 4.120 -0.001 0.000 0.308 386 V C 0.646 176.735 176.094 -0.008 0.000 1.048 386 V CA -1.006 61.291 62.300 -0.004 0.000 0.928 386 V CB 1.990 33.797 31.823 -0.026 0.000 1.004 386 V HN 0.105 nan 8.190 nan 0.000 0.444 387 K N 1.583 121.969 120.400 -0.024 0.000 2.296 387 K HA 0.429 4.748 4.320 -0.001 0.000 0.200 387 K C 0.467 177.048 176.600 -0.031 0.000 1.048 387 K CA 1.138 57.411 56.287 -0.023 0.000 0.966 387 K CB 0.395 32.879 32.500 -0.028 0.000 0.754 387 K HN 1.088 nan 8.250 nan 0.000 0.466 388 A N 1.473 124.269 122.820 -0.040 0.000 2.589 388 A HA 0.495 4.814 4.320 -0.001 0.000 0.296 388 A C -2.838 174.719 177.584 -0.045 0.000 1.062 388 A CA -1.261 50.752 52.037 -0.040 0.000 0.686 388 A CB 1.093 20.066 19.000 -0.044 0.000 1.282 388 A HN -0.032 nan 8.150 nan 0.000 0.404 389 P HA 0.420 nan 4.420 nan 0.000 0.274 389 P C -0.402 176.869 177.300 -0.049 0.000 1.256 389 P CA -0.586 62.489 63.100 -0.041 0.000 0.795 389 P CB 0.349 32.028 31.700 -0.035 0.000 1.038 390 R N 1.256 121.725 120.500 -0.051 0.000 2.640 390 R HA 0.030 4.370 4.340 -0.001 0.000 0.270 390 R C 0.343 176.611 176.300 -0.054 0.000 1.024 390 R CA -0.053 56.015 56.100 -0.054 0.000 1.085 390 R CB -0.468 29.802 30.300 -0.050 0.000 0.963 390 R HN 0.407 nan 8.270 nan 0.000 0.426 391 N N 1.383 120.054 118.700 -0.050 0.000 2.327 391 N HA -0.035 4.705 4.740 -0.001 0.000 0.231 391 N C -1.429 174.056 175.510 -0.042 0.000 1.130 391 N CA -0.572 52.450 53.050 -0.046 0.000 0.845 391 N CB -0.295 38.167 38.487 -0.041 0.000 1.073 391 N HN 0.835 nan 8.380 nan 0.000 0.496 392 N N -2.147 116.518 118.700 -0.059 0.000 2.636 392 N HA 0.364 5.104 4.740 -0.001 0.000 0.261 392 N C -2.968 172.411 175.510 -0.219 0.000 1.195 392 N CA -1.198 51.789 53.050 -0.105 0.000 0.902 392 N CB 1.648 40.185 38.487 0.084 0.000 1.627 392 N HN -0.242 nan 8.380 nan 0.000 0.491 393 P HA 0.218 nan 4.420 nan 0.000 0.258 393 P C -0.806 176.245 177.300 -0.416 0.000 1.416 393 P CA 0.024 62.877 63.100 -0.411 0.000 0.927 393 P CB -0.317 31.127 31.700 -0.426 0.000 1.444 394 F N 0.806 120.700 119.950 -0.093 0.000 2.666 394 F HA 0.262 4.789 4.527 -0.001 0.000 0.362 394 F C 1.176 176.818 175.800 -0.265 0.000 1.190 394 F CA -0.363 57.543 58.000 -0.157 0.000 1.328 394 F CB -0.602 38.300 39.000 -0.164 0.000 1.682 394 F HN -0.228 nan 8.300 nan 0.000 0.623 395 M N 0.596 120.135 119.600 -0.103 0.000 2.249 395 M HA 0.327 4.807 4.480 -0.001 0.000 0.351 395 M C -0.417 175.725 176.300 -0.264 0.000 1.180 395 M CA -0.326 54.849 55.300 -0.209 0.000 1.127 395 M CB 0.934 33.355 32.600 -0.297 0.000 1.546 395 M HN 0.088 nan 8.290 nan 0.000 0.461 396 F N 1.455 121.328 119.950 -0.128 0.000 2.375 396 F HA 0.482 5.008 4.527 -0.001 0.000 0.333 396 F C -0.364 175.273 175.800 -0.271 0.000 1.104 396 F CA -0.014 57.951 58.000 -0.057 0.000 1.149 396 F CB 0.642 39.627 39.000 -0.025 0.000 1.190 396 F HN 0.307 nan 8.300 nan 0.000 0.533 397 F N 0.514 120.589 119.950 0.209 0.000 2.561 397 F HA 0.353 4.879 4.527 -0.001 0.000 0.321 397 F C 0.189 176.029 175.800 0.066 0.000 1.065 397 F CA -1.151 56.916 58.000 0.111 0.000 0.934 397 F CB 1.181 40.227 39.000 0.076 0.000 1.215 397 F HN 0.341 nan 8.300 nan 0.000 0.471 398 E N 1.568 121.880 120.200 0.187 0.000 2.383 398 E HA 0.081 4.430 4.350 -0.001 0.000 0.264 398 E C 0.492 177.086 176.600 -0.011 0.000 1.050 398 E CA -0.108 56.321 56.400 0.047 0.000 0.896 398 E CB 0.854 30.567 29.700 0.022 0.000 0.982 398 E HN 0.619 nan 8.360 nan 0.000 0.424 399 K N 1.248 121.513 120.400 -0.225 0.000 2.280 399 K HA -0.151 4.169 4.320 -0.001 0.000 0.202 399 K C 1.373 177.890 176.600 -0.138 0.000 1.047 399 K CA 1.355 57.321 56.287 -0.535 0.000 0.942 399 K CB 0.094 31.910 32.500 -1.139 0.000 0.739 399 K HN 0.516 nan 8.250 nan 0.000 0.457 400 D N 0.894 121.270 120.400 -0.040 0.000 2.289 400 D HA -0.138 4.502 4.640 -0.001 0.000 0.207 400 D C 1.051 177.405 176.300 0.090 0.000 0.966 400 D CA 0.761 54.793 54.000 0.053 0.000 0.868 400 D CB 0.080 40.897 40.800 0.029 0.000 0.943 400 D HN 0.252 nan 8.370 nan 0.000 0.514 401 E N -0.127 120.132 120.200 0.098 0.000 2.427 401 E HA 0.046 4.396 4.350 -0.001 0.000 0.196 401 E C 0.515 177.182 176.600 0.112 0.000 1.028 401 E CA -0.212 56.261 56.400 0.123 0.000 0.864 401 E CB 0.450 30.267 29.700 0.195 0.000 0.813 401 E HN 0.230 nan 8.360 nan 0.000 0.514 402 L N 1.804 123.115 121.223 0.148 0.000 2.371 402 L HA 0.165 4.505 4.340 -0.001 0.000 0.272 402 L C 0.222 177.184 176.870 0.153 0.000 1.124 402 L CA -0.034 54.907 54.840 0.169 0.000 0.816 402 L CB 1.037 43.318 42.059 0.369 0.000 1.129 402 L HN -0.098 nan 8.230 nan 0.000 0.448 403 K N 6.531 126.977 120.400 0.077 0.000 2.298 403 K HA 0.301 4.621 4.320 -0.001 0.000 0.280 403 K C -2.229 174.398 176.600 0.046 0.000 1.032 403 K CA -1.126 55.189 56.287 0.047 0.000 0.958 403 K CB 0.593 33.095 32.500 0.003 0.000 0.978 403 K HN 0.291 nan 8.250 nan 0.000 0.472 404 P HA 0.025 nan 4.420 nan 0.000 0.267 404 P C -1.292 176.000 177.300 -0.013 0.000 1.209 404 P CA -0.066 63.034 63.100 0.001 0.000 0.763 404 P CB 0.708 32.412 31.700 0.007 0.000 0.816 405 S N 1.084 116.765 115.700 -0.031 0.000 2.596 405 S HA 0.583 5.053 4.470 -0.001 0.000 0.270 405 S C 1.023 175.609 174.600 -0.022 0.000 1.155 405 S CA -0.281 57.913 58.200 -0.010 0.000 0.827 405 S CB 1.305 64.516 63.200 0.018 0.000 1.130 405 S HN 0.329 nan 8.310 nan 0.000 0.467 406 A N 0.725 123.542 122.820 -0.005 0.000 1.927 406 A HA -0.090 4.230 4.320 -0.001 0.000 0.220 406 A C 1.724 179.289 177.584 -0.032 0.000 1.185 406 A CA 2.091 54.115 52.037 -0.022 0.000 0.639 406 A CB -1.469 17.528 19.000 -0.006 0.000 0.820 406 A HN 0.971 nan 8.150 nan 0.000 0.451 407 Y N 1.412 121.659 120.300 -0.089 0.000 2.036 407 Y HA -0.290 4.259 4.550 -0.001 0.000 0.273 407 Y C 3.122 178.921 175.900 -0.169 0.000 1.135 407 Y CA 3.144 61.189 58.100 -0.093 0.000 1.106 407 Y CB -0.753 37.672 38.460 -0.057 0.000 0.976 407 Y HN 0.506 nan 8.280 nan 0.000 0.483 408 T N -1.549 113.009 114.554 0.007 0.000 2.680 408 T HA -0.344 4.005 4.350 -0.001 0.000 0.268 408 T C 1.653 176.041 174.700 -0.520 0.000 1.033 408 T CA 1.808 63.672 62.100 -0.394 0.000 1.152 408 T CB -0.673 67.903 68.868 -0.487 0.000 0.859 408 T HN 0.350 nan 8.240 nan 0.000 0.452 409 E N 1.025 121.037 120.200 -0.312 0.000 2.110 409 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 409 E C 2.340 178.797 176.600 -0.238 0.000 0.988 409 E CA 0.971 57.217 56.400 -0.257 0.000 0.804 409 E CB -0.288 29.318 29.700 -0.156 0.000 0.745 409 E HN 0.439 nan 8.360 nan 0.000 0.458 410 E N -0.461 119.591 120.200 -0.247 0.000 2.358 410 E HA -0.081 4.269 4.350 -0.001 0.000 0.195 410 E C 1.632 178.086 176.600 -0.243 0.000 1.010 410 E CA 0.512 56.767 56.400 -0.242 0.000 0.856 410 E CB 0.183 29.707 29.700 -0.293 0.000 0.795 410 E HN 0.312 nan 8.360 nan 0.000 0.504 411 L N -1.919 119.145 121.223 -0.266 0.000 2.463 411 L HA 0.243 4.582 4.340 -0.001 0.000 0.219 411 L C 1.890 178.711 176.870 -0.081 0.000 1.088 411 L CA 0.461 55.212 54.840 -0.148 0.000 0.849 411 L CB -0.412 41.618 42.059 -0.048 0.000 1.012 411 L HN -0.233 nan 8.230 nan 0.000 0.468 412 K N 1.346 121.615 120.400 -0.218 0.000 2.063 412 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 412 K C 1.876 178.455 176.600 -0.035 0.000 1.048 412 K CA 1.715 57.934 56.287 -0.114 0.000 0.928 412 K CB -0.207 32.163 32.500 -0.216 0.000 0.713 412 K HN 0.310 nan 8.250 nan 0.000 0.442 413 K N 0.807 121.162 120.400 -0.075 0.000 2.569 413 K HA -0.021 4.299 4.320 -0.001 0.000 0.193 413 K C 0.953 177.532 176.600 -0.034 0.000 1.026 413 K CA 0.326 56.584 56.287 -0.049 0.000 1.093 413 K CB 0.355 32.815 32.500 -0.066 0.000 0.849 413 K HN -0.048 nan 8.250 nan 0.000 0.509 414 R N -0.863 119.623 120.500 -0.023 0.000 2.446 414 R HA 0.098 4.437 4.340 -0.001 0.000 0.254 414 R C 0.695 177.009 176.300 0.024 0.000 0.918 414 R CA 0.724 56.819 56.100 -0.008 0.000 1.069 414 R CB 1.019 31.305 30.300 -0.024 0.000 1.194 414 R HN 0.422 nan 8.270 nan 0.000 0.534 415 G N 2.059 110.886 108.800 0.045 0.000 2.143 415 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.249 415 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.249 415 G C 0.810 175.765 174.900 0.092 0.000 0.981 415 G CA 0.789 45.928 45.100 0.065 0.000 0.665 415 G HN 0.389 nan 8.290 nan 0.000 0.528 416 M N -2.943 116.729 119.600 0.120 0.000 2.691 416 M HA 0.411 4.891 4.480 -0.001 0.000 0.261 416 M C 1.681 178.120 176.300 0.233 0.000 1.227 416 M CA 0.048 55.438 55.300 0.149 0.000 1.197 416 M CB 0.024 32.705 32.600 0.135 0.000 1.294 416 M HN 0.318 nan 8.290 nan 0.000 0.508 417 W N 0.000 121.329 121.300 0.048 0.000 2.388 417 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 417 W CA 0.000 57.380 57.345 0.059 0.000 1.226 417 W CB 0.000 29.503 29.460 0.071 0.000 1.126 417 W HN 0.000 nan 8.180 nan 0.000 0.535