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 3mm5_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 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 1 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 2 E N 1.632 121.812 120.200 -0.034 0.000 2.347 2 E HA 0.013 4.363 4.350 -0.001 0.000 0.196 2 E C 0.831 177.406 176.600 -0.043 0.000 1.008 2 E CA 1.319 57.697 56.400 -0.037 0.000 0.852 2 E CB 0.044 29.719 29.700 -0.042 0.000 0.783 2 E HN 0.731 nan 8.360 nan 0.000 0.505 3 T N -1.587 112.938 114.554 -0.048 0.000 3.585 3 T HA 0.240 4.589 4.350 -0.001 0.000 0.252 3 T C -2.174 172.495 174.700 -0.052 0.000 1.382 3 T CA -1.525 60.538 62.100 -0.062 0.000 1.584 3 T CB 1.320 70.133 68.868 -0.091 0.000 0.892 3 T HN -0.170 nan 8.240 nan 0.000 0.671 4 P HA 0.009 nan 4.420 nan 0.000 0.219 4 P C 1.600 178.902 177.300 0.003 0.000 1.150 4 P CA 0.446 63.539 63.100 -0.011 0.000 0.814 4 P CB 0.275 31.976 31.700 0.002 0.000 0.787 5 L N -0.936 120.298 121.223 0.019 0.000 2.005 5 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 5 L C 2.844 179.723 176.870 0.015 0.000 1.072 5 L CA 1.289 56.172 54.840 0.071 0.000 0.744 5 L CB -1.103 41.055 42.059 0.165 0.000 0.895 5 L HN -0.126 nan 8.230 nan 0.000 0.433 6 L N -0.421 120.730 121.223 -0.119 0.000 2.141 6 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 6 L C 2.102 178.882 176.870 -0.150 0.000 1.094 6 L CA 0.786 55.488 54.840 -0.229 0.000 0.763 6 L CB -0.614 41.248 42.059 -0.329 0.000 0.908 6 L HN 0.267 nan 8.230 nan 0.000 0.437 7 D N -0.076 120.266 120.400 -0.097 0.000 2.221 7 D HA -0.173 4.466 4.640 -0.001 0.000 0.204 7 D C 2.108 178.384 176.300 -0.041 0.000 0.982 7 D CA 0.786 54.741 54.000 -0.073 0.000 0.857 7 D CB -0.058 40.712 40.800 -0.050 0.000 0.934 7 D HN 0.233 nan 8.370 nan 0.000 0.475 8 E N 0.052 120.247 120.200 -0.008 0.000 2.209 8 E HA -0.109 4.240 4.350 -0.001 0.000 0.196 8 E C 1.802 178.420 176.600 0.031 0.000 0.993 8 E CA 0.443 56.858 56.400 0.025 0.000 0.819 8 E CB -0.063 29.673 29.700 0.061 0.000 0.745 8 E HN 0.414 nan 8.360 nan 0.000 0.477 9 L N 0.440 121.666 121.223 0.006 0.000 2.629 9 L HA 0.088 4.428 4.340 -0.001 0.000 0.230 9 L C 1.623 178.465 176.870 -0.048 0.000 1.151 9 L CA 0.082 54.933 54.840 0.019 0.000 0.924 9 L CB 0.022 42.113 42.059 0.054 0.000 1.137 9 L HN -0.034 nan 8.230 nan 0.000 0.457 10 E N 0.270 120.434 120.200 -0.061 0.000 2.400 10 E HA 0.034 4.384 4.350 -0.001 0.000 0.195 10 E C 0.322 176.915 176.600 -0.012 0.000 1.012 10 E CA 0.142 56.508 56.400 -0.057 0.000 0.875 10 E CB 0.515 30.171 29.700 -0.073 0.000 0.859 10 E HN 0.422 nan 8.360 nan 0.000 0.498 11 K N 0.480 120.886 120.400 0.010 0.000 2.107 11 K HA 0.415 4.735 4.320 -0.001 0.000 0.251 11 K C 0.234 176.867 176.600 0.055 0.000 1.012 11 K CA 0.179 56.482 56.287 0.027 0.000 0.920 11 K CB 1.147 33.664 32.500 0.029 0.000 1.033 11 K HN 0.103 nan 8.250 nan 0.000 0.478 12 G N 1.353 110.187 108.800 0.058 0.000 2.692 12 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.686 12 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.686 12 G C -1.641 173.318 174.900 0.098 0.000 1.243 12 G CA -0.747 44.404 45.100 0.085 0.000 0.782 12 G HN 0.505 nan 8.290 nan 0.000 0.625 13 P HA 0.010 nan 4.420 nan 0.000 0.222 13 P C 0.939 178.335 177.300 0.160 0.000 1.153 13 P CA 0.860 64.029 63.100 0.115 0.000 0.798 13 P CB 0.136 31.905 31.700 0.115 0.000 0.796 14 W N 3.932 125.251 121.300 0.032 0.000 2.190 14 W HA 0.162 4.822 4.660 -0.001 0.000 0.330 14 W C -2.157 174.389 176.519 0.044 0.000 1.299 14 W CA -1.686 55.683 57.345 0.040 0.000 1.215 14 W CB 0.339 29.831 29.460 0.053 0.000 1.147 14 W HN -0.064 nan 8.180 nan 0.000 0.563 15 P HA -0.068 nan 4.420 nan 0.000 0.264 15 P C -0.513 176.687 177.300 -0.167 0.000 1.193 15 P CA 0.293 63.155 63.100 -0.397 0.000 0.763 15 P CB 1.000 32.377 31.700 -0.538 0.000 0.810 16 S N 2.498 118.175 115.700 -0.039 0.000 2.489 16 S HA 0.243 4.712 4.470 -0.001 0.000 0.277 16 S C 1.165 175.797 174.600 0.053 0.000 1.230 16 S CA -0.840 57.386 58.200 0.042 0.000 1.053 16 S CB -0.331 62.834 63.200 -0.058 0.000 0.955 16 S HN 0.381 nan 8.310 nan 0.000 0.488 17 F N 4.472 124.467 119.950 0.075 0.000 2.293 17 F HA 0.048 4.574 4.527 -0.001 0.000 0.300 17 F C 1.508 177.336 175.800 0.046 0.000 1.086 17 F CA 0.634 58.675 58.000 0.068 0.000 1.375 17 F CB -0.737 38.328 39.000 0.108 0.000 1.045 17 F HN 0.399 nan 8.300 nan 0.000 0.516 18 V N 1.491 120.844 119.914 -0.936 0.000 2.295 18 V HA -0.305 3.814 4.120 -0.001 0.000 0.246 18 V C 2.731 178.655 176.094 -0.284 0.000 1.049 18 V CA 2.326 64.204 62.300 -0.705 0.000 1.024 18 V CB -0.861 30.536 31.823 -0.710 0.000 0.648 18 V HN 0.457 nan 8.190 nan 0.000 0.447 19 K N -0.079 120.200 120.400 -0.203 0.000 2.074 19 K HA -0.256 4.063 4.320 -0.001 0.000 0.209 19 K C 2.137 178.699 176.600 -0.063 0.000 1.048 19 K CA 1.839 58.060 56.287 -0.110 0.000 0.926 19 K CB -0.134 32.314 32.500 -0.087 0.000 0.713 19 K HN 0.426 nan 8.250 nan 0.000 0.444 20 E N 0.763 120.946 120.200 -0.029 0.000 2.085 20 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 20 E C 2.130 178.752 176.600 0.035 0.000 0.994 20 E CA 1.279 57.691 56.400 0.020 0.000 0.801 20 E CB -0.237 29.509 29.700 0.077 0.000 0.743 20 E HN 0.478 nan 8.360 nan 0.000 0.453 21 I N 0.964 121.556 120.570 0.037 0.000 2.202 21 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 21 I C 2.375 178.499 176.117 0.011 0.000 1.091 21 I CA 1.176 62.510 61.300 0.056 0.000 1.368 21 I CB -0.189 37.850 38.000 0.065 0.000 1.058 21 I HN 0.017 nan 8.210 nan 0.000 0.410 22 K N 0.756 121.135 120.400 -0.034 0.000 2.097 22 K HA -0.199 4.121 4.320 -0.001 0.000 0.205 22 K C 2.171 178.754 176.600 -0.029 0.000 1.050 22 K CA 1.047 57.310 56.287 -0.040 0.000 0.938 22 K CB -0.157 32.303 32.500 -0.065 0.000 0.718 22 K HN 0.205 nan 8.250 nan 0.000 0.442 23 K N 0.879 121.263 120.400 -0.027 0.000 2.063 23 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 23 K C 1.800 178.392 176.600 -0.014 0.000 1.048 23 K CA 1.729 58.001 56.287 -0.024 0.000 0.928 23 K CB -0.007 32.478 32.500 -0.026 0.000 0.713 23 K HN 0.042 nan 8.250 nan 0.000 0.442 24 T N 0.746 115.302 114.554 0.004 0.000 2.737 24 T HA -0.085 4.264 4.350 -0.001 0.000 0.265 24 T C 1.905 176.604 174.700 -0.001 0.000 1.038 24 T CA 1.295 63.403 62.100 0.013 0.000 1.144 24 T CB -0.324 68.576 68.868 0.053 0.000 0.866 24 T HN 0.414 nan 8.240 nan 0.000 0.434 25 A N 1.548 124.370 122.820 0.004 0.000 1.883 25 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 25 A C 2.248 179.818 177.584 -0.023 0.000 1.186 25 A CA 2.056 54.089 52.037 -0.008 0.000 0.624 25 A CB -0.743 18.252 19.000 -0.008 0.000 0.822 25 A HN 0.611 nan 8.150 nan 0.000 0.444 26 E N -0.259 119.926 120.200 -0.026 0.000 2.058 26 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 26 E C 1.911 178.490 176.600 -0.035 0.000 0.997 26 E CA 1.498 57.880 56.400 -0.032 0.000 0.801 26 E CB -0.195 29.485 29.700 -0.032 0.000 0.746 26 E HN 0.643 nan 8.360 nan 0.000 0.450 27 L N 0.013 121.215 121.223 -0.035 0.000 2.270 27 L HA -0.061 4.278 4.340 -0.001 0.000 0.210 27 L C 2.641 179.479 176.870 -0.052 0.000 1.104 27 L CA 0.092 54.907 54.840 -0.041 0.000 0.804 27 L CB -0.199 41.837 42.059 -0.038 0.000 0.937 27 L HN 0.232 nan 8.230 nan 0.000 0.450 28 M N -0.200 119.368 119.600 -0.054 0.000 2.132 28 M HA -0.164 4.316 4.480 -0.001 0.000 0.263 28 M C 2.056 178.313 176.300 -0.072 0.000 1.065 28 M CA 1.691 56.946 55.300 -0.075 0.000 1.122 28 M CB -0.780 31.773 32.600 -0.078 0.000 1.365 28 M HN 0.238 nan 8.290 nan 0.000 0.411 29 E N 0.067 120.233 120.200 -0.055 0.000 2.077 29 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 29 E C 2.096 178.665 176.600 -0.051 0.000 0.989 29 E CA 1.232 57.602 56.400 -0.051 0.000 0.800 29 E CB -0.110 29.566 29.700 -0.040 0.000 0.746 29 E HN 0.403 nan 8.360 nan 0.000 0.452 30 K N 0.679 121.050 120.400 -0.049 0.000 2.026 30 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 30 K C 2.177 178.744 176.600 -0.054 0.000 1.048 30 K CA 1.215 57.474 56.287 -0.047 0.000 0.929 30 K CB -0.135 32.340 32.500 -0.042 0.000 0.713 30 K HN 0.091 nan 8.250 nan 0.000 0.439 31 A N 1.140 123.922 122.820 -0.064 0.000 1.883 31 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 31 A C 2.352 179.886 177.584 -0.082 0.000 1.186 31 A CA 2.149 54.141 52.037 -0.075 0.000 0.624 31 A CB -0.955 17.991 19.000 -0.090 0.000 0.822 31 A HN 0.513 nan 8.150 nan 0.000 0.444 32 A N -0.216 122.552 122.820 -0.087 0.000 1.877 32 A HA 0.135 4.455 4.320 -0.001 0.000 0.216 32 A C 2.532 180.075 177.584 -0.068 0.000 1.186 32 A CA 2.274 54.258 52.037 -0.087 0.000 0.620 32 A CB -1.137 17.811 19.000 -0.087 0.000 0.822 32 A HN 1.184 nan 8.150 nan 0.000 0.443 33 A N -0.252 122.533 122.820 -0.057 0.000 1.978 33 A HA -0.188 4.132 4.320 -0.001 0.000 0.220 33 A C 1.787 179.344 177.584 -0.046 0.000 1.170 33 A CA 1.655 53.664 52.037 -0.047 0.000 0.636 33 A CB -0.511 18.465 19.000 -0.041 0.000 0.810 33 A HN 0.657 nan 8.150 nan 0.000 0.448 34 E N -1.620 118.550 120.200 -0.049 0.000 2.511 34 E HA 0.232 4.582 4.350 -0.001 0.000 0.196 34 E C 1.110 177.680 176.600 -0.050 0.000 1.066 34 E CA 0.269 56.642 56.400 -0.046 0.000 0.871 34 E CB -0.166 29.506 29.700 -0.047 0.000 0.863 34 E HN 0.770 nan 8.360 nan 0.000 0.520 35 G N 1.925 110.691 108.800 -0.058 0.000 2.157 35 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.248 35 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.248 35 G C 0.141 174.996 174.900 -0.076 0.000 0.979 35 G CA -0.082 44.981 45.100 -0.061 0.000 0.650 35 G HN 0.143 nan 8.290 nan 0.000 0.529 36 K N 0.348 120.696 120.400 -0.086 0.000 2.319 36 K HA 0.261 4.580 4.320 -0.001 0.000 0.265 36 K C -0.297 176.218 176.600 -0.143 0.000 1.000 36 K CA -0.336 55.886 56.287 -0.107 0.000 0.943 36 K CB 0.499 32.935 32.500 -0.107 0.000 0.950 36 K HN 0.092 nan 8.250 nan 0.000 0.485 37 D N 2.473 122.769 120.400 -0.174 0.000 2.416 37 D HA 0.108 4.748 4.640 -0.001 0.000 0.240 37 D C -1.345 174.757 176.300 -0.330 0.000 1.250 37 D CA -0.094 53.760 54.000 -0.243 0.000 0.967 37 D CB 0.074 40.720 40.800 -0.256 0.000 1.059 37 D HN 0.030 nan 8.370 nan 0.000 0.512 38 V N 5.866 125.597 119.914 -0.305 0.000 2.409 38 V HA 0.167 4.287 4.120 -0.001 0.000 0.290 38 V C 1.076 176.962 176.094 -0.347 0.000 1.017 38 V CA -0.788 61.310 62.300 -0.336 0.000 0.841 38 V CB 1.765 33.447 31.823 -0.235 0.000 1.003 38 V HN 0.277 nan 8.190 nan 0.000 0.426 39 K N 3.266 123.373 120.400 -0.488 0.000 2.167 39 K HA 0.239 4.558 4.320 -0.001 0.000 0.203 39 K C 0.643 177.119 176.600 -0.207 0.000 1.052 39 K CA 1.337 57.351 56.287 -0.455 0.000 0.956 39 K CB 0.101 32.011 32.500 -0.983 0.000 0.735 39 K HN 0.552 nan 8.250 nan 0.000 0.451 40 M N 1.822 121.298 119.600 -0.207 0.000 3.003 40 M HA 0.137 4.617 4.480 -0.001 0.000 0.221 40 M C -1.881 174.367 176.300 -0.087 0.000 1.126 40 M CA -1.217 54.041 55.300 -0.069 0.000 0.778 40 M CB 1.503 34.077 32.600 -0.043 0.000 1.380 40 M HN -0.198 nan 8.290 nan 0.000 0.508 41 P HA -0.079 nan 4.420 nan 0.000 0.230 41 P C 0.499 177.776 177.300 -0.038 0.000 1.158 41 P CA 1.119 64.172 63.100 -0.079 0.000 0.769 41 P CB 0.158 31.810 31.700 -0.081 0.000 0.807 42 K N -0.741 119.652 120.400 -0.012 0.000 2.358 42 K HA 0.178 4.497 4.320 -0.001 0.000 0.197 42 K C 2.166 178.784 176.600 0.030 0.000 1.025 42 K CA 0.330 56.617 56.287 0.000 0.000 1.104 42 K CB -0.236 32.261 32.500 -0.006 0.000 0.855 42 K HN 0.046 nan 8.250 nan 0.000 0.531 43 G N 1.719 110.568 108.800 0.082 0.000 2.446 43 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.217 43 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.217 43 G C 1.578 176.587 174.900 0.183 0.000 1.168 43 G CA 1.164 46.394 45.100 0.216 0.000 0.771 43 G HN 0.332 nan 8.290 nan 0.000 0.551 44 A N 0.453 123.363 122.820 0.150 0.000 1.898 44 A HA 0.021 4.341 4.320 -0.001 0.000 0.216 44 A C 2.342 179.960 177.584 0.057 0.000 1.181 44 A CA 1.867 53.988 52.037 0.141 0.000 0.620 44 A CB -0.448 18.615 19.000 0.105 0.000 0.819 44 A HN 0.356 nan 8.150 nan 0.000 0.442 45 R N -0.562 119.949 120.500 0.018 0.000 2.096 45 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 45 R C 2.193 178.467 176.300 -0.043 0.000 1.127 45 R CA 1.468 57.558 56.100 -0.016 0.000 0.968 45 R CB -0.615 29.670 30.300 -0.024 0.000 0.861 45 R HN 0.480 nan 8.270 nan 0.000 0.440 46 G N 1.138 109.903 108.800 -0.059 0.000 2.418 46 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.217 46 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.217 46 G C 1.337 176.140 174.900 -0.161 0.000 1.158 46 G CA 0.406 45.435 45.100 -0.117 0.000 0.771 46 G HN 0.262 nan 8.290 nan 0.000 0.545 47 L N 0.046 121.174 121.223 -0.158 0.000 2.046 47 L HA 0.006 4.346 4.340 -0.001 0.000 0.208 47 L C 2.698 179.555 176.870 -0.021 0.000 1.077 47 L CA 1.699 56.474 54.840 -0.107 0.000 0.747 47 L CB -0.671 41.404 42.059 0.026 0.000 0.896 47 L HN 0.259 nan 8.230 nan 0.000 0.432 48 L N 0.496 121.710 121.223 -0.015 0.000 2.046 48 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 48 L C 2.658 179.490 176.870 -0.063 0.000 1.077 48 L CA 1.827 56.650 54.840 -0.029 0.000 0.747 48 L CB -0.456 41.579 42.059 -0.040 0.000 0.896 48 L HN 0.180 nan 8.230 nan 0.000 0.432 49 K N -1.065 119.287 120.400 -0.079 0.000 2.057 49 K HA -0.237 4.082 4.320 -0.001 0.000 0.206 49 K C 2.117 178.649 176.600 -0.114 0.000 1.050 49 K CA 1.678 57.909 56.287 -0.094 0.000 0.935 49 K CB -0.184 32.257 32.500 -0.100 0.000 0.715 49 K HN 0.474 nan 8.250 nan 0.000 0.439 50 Q N 1.031 120.744 119.800 -0.145 0.000 2.084 50 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 50 Q C 2.128 178.078 176.000 -0.083 0.000 0.978 50 Q CA 1.159 56.844 55.803 -0.195 0.000 0.844 50 Q CB -0.045 28.495 28.738 -0.331 0.000 0.898 50 Q HN 0.173 nan 8.270 nan 0.000 0.426 51 L N 1.020 122.234 121.223 -0.015 0.000 2.046 51 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 51 L C 2.199 179.094 176.870 0.041 0.000 1.077 51 L CA 2.234 57.119 54.840 0.074 0.000 0.747 51 L CB -0.519 41.591 42.059 0.085 0.000 0.896 51 L HN 0.310 nan 8.230 nan 0.000 0.432 52 E N -0.047 120.121 120.200 -0.052 0.000 2.085 52 E HA -0.239 4.110 4.350 -0.001 0.000 0.194 52 E C 2.067 178.705 176.600 0.064 0.000 0.994 52 E CA 1.987 58.361 56.400 -0.043 0.000 0.801 52 E CB -0.384 29.276 29.700 -0.067 0.000 0.743 52 E HN 0.616 nan 8.360 nan 0.000 0.453 53 I N -0.129 120.453 120.570 0.019 0.000 2.252 53 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 53 I C 2.354 178.560 176.117 0.148 0.000 1.102 53 I CA 1.093 62.403 61.300 0.017 0.000 1.385 53 I CB -0.273 37.634 38.000 -0.155 0.000 1.064 53 I HN 0.058 nan 8.210 nan 0.000 0.414 54 S N -0.293 115.541 115.700 0.224 0.000 2.382 54 S HA -0.197 4.272 4.470 -0.001 0.000 0.228 54 S C 1.962 176.731 174.600 0.281 0.000 1.027 54 S CA 1.354 59.733 58.200 0.298 0.000 0.991 54 S CB -0.382 62.990 63.200 0.288 0.000 0.823 54 S HN 0.389 nan 8.310 nan 0.000 0.469 55 Y N 1.255 121.607 120.300 0.087 0.000 2.181 55 Y HA -0.183 4.367 4.550 -0.001 0.000 0.288 55 Y C 2.553 178.488 175.900 0.059 0.000 1.146 55 Y CA 1.292 59.438 58.100 0.076 0.000 1.164 55 Y CB -0.060 38.448 38.460 0.080 0.000 0.982 55 Y HN 0.079 nan 8.280 nan 0.000 0.515 56 K N 0.563 121.087 120.400 0.207 0.000 2.057 56 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 56 K C 1.067 177.721 176.600 0.090 0.000 1.050 56 K CA 1.945 58.304 56.287 0.120 0.000 0.935 56 K CB -0.326 32.229 32.500 0.091 0.000 0.715 56 K HN 0.153 nan 8.250 nan 0.000 0.439 57 D N 0.490 120.957 120.400 0.111 0.000 2.348 57 D HA 0.007 4.647 4.640 -0.001 0.000 0.211 57 D C -0.296 176.030 176.300 0.043 0.000 0.998 57 D CA 0.338 54.392 54.000 0.089 0.000 0.873 57 D CB 0.177 41.070 40.800 0.155 0.000 0.925 57 D HN 0.208 nan 8.370 nan 0.000 0.524 58 K N 0.317 120.736 120.400 0.032 0.000 3.125 58 K HA -0.234 4.086 4.320 -0.001 0.000 0.268 58 K C -0.166 176.420 176.600 -0.022 0.000 1.078 58 K CA 0.626 56.902 56.287 -0.019 0.000 0.775 58 K CB -1.701 30.784 32.500 -0.026 0.000 1.253 58 K HN 0.399 nan 8.250 nan 0.000 0.486 59 K N -2.154 118.236 120.400 -0.016 0.000 2.575 59 K HA 0.378 4.698 4.320 -0.001 0.000 0.279 59 K C -0.648 175.904 176.600 -0.079 0.000 0.969 59 K CA -1.004 55.246 56.287 -0.061 0.000 0.868 59 K CB 1.834 34.264 32.500 -0.115 0.000 1.457 59 K HN -0.071 nan 8.250 nan 0.000 0.426 60 T N 0.110 114.628 114.554 -0.060 0.000 2.926 60 T HA 0.085 4.435 4.350 -0.001 0.000 0.307 60 T C 0.071 174.620 174.700 -0.252 0.000 1.059 60 T CA -0.035 62.055 62.100 -0.017 0.000 1.122 60 T CB 0.113 69.057 68.868 0.126 0.000 0.972 60 T HN 0.620 nan 8.240 nan 0.000 0.545 61 H N 2.855 121.835 119.070 -0.150 0.000 2.486 61 H HA 0.189 4.744 4.556 -0.001 0.000 0.284 61 H C -0.577 174.561 175.328 -0.317 0.000 1.103 61 H CA -0.299 55.606 56.048 -0.239 0.000 1.089 61 H CB 0.150 29.729 29.762 -0.305 0.000 1.603 61 H HN 0.570 nan 8.280 nan 0.000 0.557 62 W N 2.736 124.113 121.300 0.129 0.000 2.449 62 W HA 0.310 4.969 4.660 -0.001 0.000 0.331 62 W C 0.507 177.090 176.519 0.106 0.000 1.119 62 W CA -0.779 56.644 57.345 0.130 0.000 1.240 62 W CB 1.246 30.776 29.460 0.116 0.000 1.251 62 W HN -0.018 nan 8.180 nan 0.000 0.576 63 K N 0.619 121.270 120.400 0.417 0.000 2.346 63 K HA 0.460 4.780 4.320 -0.001 0.000 0.238 63 K C -0.297 176.463 176.600 0.265 0.000 1.039 63 K CA -1.014 55.448 56.287 0.292 0.000 0.861 63 K CB 0.862 33.527 32.500 0.275 0.000 1.278 63 K HN 0.411 nan 8.250 nan 0.000 0.460 64 H N -0.439 118.742 119.070 0.185 0.000 3.038 64 H HA 0.026 4.581 4.556 -0.001 0.000 0.338 64 H C 0.381 175.849 175.328 0.233 0.000 1.041 64 H CA 1.120 57.268 56.048 0.166 0.000 1.394 64 H CB 0.825 30.648 29.762 0.101 0.000 1.357 64 H HN 0.768 nan 8.280 nan 0.000 0.600 65 G N 1.080 110.097 108.800 0.361 0.000 2.601 65 G HA2 0.455 4.415 3.960 -0.001 0.000 0.317 65 G HA3 0.455 4.415 3.960 -0.001 0.000 0.317 65 G C 0.181 175.269 174.900 0.314 0.000 1.246 65 G CA -0.201 45.233 45.100 0.556 0.000 1.012 65 G HN 0.668 nan 8.290 nan 0.000 0.494 66 G N -1.396 107.613 108.800 0.348 0.000 2.621 66 G HA2 0.436 4.396 3.960 -0.001 0.000 0.271 66 G HA3 0.436 4.396 3.960 -0.001 0.000 0.271 66 G C -0.264 174.698 174.900 0.103 0.000 1.236 66 G CA -0.589 44.579 45.100 0.114 0.000 0.958 66 G HN 0.413 nan 8.290 nan 0.000 0.512 67 I N 0.484 121.070 120.570 0.026 0.000 2.331 67 I HA 0.404 4.573 4.170 -0.001 0.000 0.292 67 I C 0.039 176.128 176.117 -0.047 0.000 0.998 67 I CA -0.296 60.999 61.300 -0.008 0.000 1.267 67 I CB 0.612 38.609 38.000 -0.006 0.000 1.386 67 I HN 0.123 nan 8.210 nan 0.000 0.476 68 V N 6.270 126.124 119.914 -0.100 0.000 3.078 68 V HA 0.855 4.974 4.120 -0.001 0.000 0.311 68 V C -0.610 175.425 176.094 -0.099 0.000 1.138 68 V CA -0.138 62.085 62.300 -0.129 0.000 1.007 68 V CB 2.548 34.193 31.823 -0.297 0.000 1.045 68 V HN 1.000 nan 8.190 nan 0.000 0.432 69 S N 2.844 118.499 115.700 -0.075 0.000 2.611 69 S HA 0.685 5.154 4.470 -0.001 0.000 0.268 69 S C -0.767 173.783 174.600 -0.083 0.000 1.156 69 S CA -0.187 57.974 58.200 -0.065 0.000 0.817 69 S CB 1.016 64.186 63.200 -0.049 0.000 1.122 69 S HN 1.934 nan 8.310 nan 0.000 0.466 70 V N -0.323 119.506 119.914 -0.141 0.000 3.083 70 V HA 0.759 4.879 4.120 -0.001 0.000 0.306 70 V C 0.262 176.195 176.094 -0.269 0.000 1.077 70 V CA -0.813 61.341 62.300 -0.244 0.000 1.073 70 V CB 0.832 32.341 31.823 -0.524 0.000 1.081 70 V HN 0.846 nan 8.190 nan 0.000 0.474 71 V N 3.987 123.764 119.914 -0.228 0.000 2.529 71 V HA 0.530 4.650 4.120 -0.001 0.000 0.292 71 V C 1.568 177.496 176.094 -0.278 0.000 1.028 71 V CA 1.305 63.500 62.300 -0.174 0.000 1.074 71 V CB -0.418 31.349 31.823 -0.093 0.000 0.958 71 V HN 1.699 nan 8.190 nan 0.000 0.481 72 G N 3.785 112.479 108.800 -0.177 0.000 2.213 72 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.226 72 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.226 72 G C -0.180 174.738 174.900 0.029 0.000 0.992 72 G CA -0.196 44.828 45.100 -0.128 0.000 0.632 72 G HN 0.530 nan 8.290 nan 0.000 0.511 73 Y N -0.282 119.915 120.300 -0.171 0.000 2.528 73 Y HA 0.683 5.233 4.550 -0.001 0.000 0.335 73 Y C 1.207 177.032 175.900 -0.125 0.000 1.093 73 Y CA -1.164 56.838 58.100 -0.164 0.000 1.134 73 Y CB 1.795 40.109 38.460 -0.243 0.000 1.253 73 Y HN 0.204 nan 8.280 nan 0.000 0.478 74 G N -0.710 108.125 108.800 0.058 0.000 3.596 74 G HA2 0.472 4.432 3.960 -0.001 0.000 0.274 74 G HA3 0.472 4.432 3.960 -0.001 0.000 0.274 74 G C 0.057 174.937 174.900 -0.033 0.000 1.007 74 G CA 0.208 45.302 45.100 -0.010 0.000 0.825 74 G HN 0.918 nan 8.290 nan 0.000 0.508 75 G N -2.603 106.177 108.800 -0.033 0.000 2.690 75 G HA2 0.579 4.539 3.960 -0.001 0.000 0.291 75 G HA3 0.579 4.539 3.960 -0.001 0.000 0.291 75 G C 0.495 175.365 174.900 -0.049 0.000 1.403 75 G CA -0.077 44.987 45.100 -0.060 0.000 0.864 75 G HN 1.219 nan 8.290 nan 0.000 0.480 76 G N -1.962 106.805 108.800 -0.055 0.000 2.238 76 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.217 76 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.217 76 G C -0.035 174.839 174.900 -0.045 0.000 0.996 76 G CA 0.468 45.537 45.100 -0.052 0.000 0.632 76 G HN 1.618 nan 8.290 nan 0.000 0.503 77 V N 1.903 121.793 119.914 -0.040 0.000 2.531 77 V HA 0.663 4.782 4.120 -0.001 0.000 0.301 77 V C -0.093 175.967 176.094 -0.058 0.000 1.034 77 V CA -0.704 61.572 62.300 -0.040 0.000 0.865 77 V CB 1.875 33.677 31.823 -0.035 0.000 0.995 77 V HN 0.303 nan 8.190 nan 0.000 0.424 78 I N 3.692 124.230 120.570 -0.054 0.000 2.389 78 I HA 0.488 4.658 4.170 -0.001 0.000 0.288 78 I C 1.003 177.068 176.117 -0.088 0.000 0.999 78 I CA -0.451 60.813 61.300 -0.059 0.000 1.129 78 I CB 1.780 39.758 38.000 -0.037 0.000 1.288 78 I HN 0.744 nan 8.210 nan 0.000 0.444 79 G N 4.736 113.441 108.800 -0.158 0.000 2.380 79 G HA2 0.365 4.324 3.960 -0.001 0.000 0.242 79 G HA3 0.365 4.324 3.960 -0.001 0.000 0.242 79 G C -0.408 174.511 174.900 0.031 0.000 1.298 79 G CA -0.066 44.884 45.100 -0.251 0.000 0.878 79 G HN 0.568 nan 8.290 nan 0.000 0.542 80 R N 1.038 121.594 120.500 0.093 0.000 2.564 80 R HA 0.532 4.872 4.340 -0.001 0.000 0.284 80 R C -1.964 174.323 176.300 -0.022 0.000 1.031 80 R CA -0.925 55.202 56.100 0.045 0.000 0.904 80 R CB 0.980 31.200 30.300 -0.134 0.000 1.199 80 R HN 0.530 nan 8.270 nan 0.000 0.443 81 Y N 1.185 121.739 120.300 0.424 0.000 2.391 81 Y HA 0.456 5.006 4.550 -0.001 0.000 0.341 81 Y C 0.149 176.397 175.900 0.581 0.000 0.965 81 Y CA -0.593 57.798 58.100 0.485 0.000 1.067 81 Y CB 2.618 41.281 38.460 0.338 0.000 1.199 81 Y HN 0.589 nan 8.280 nan 0.000 0.450 82 S N 1.229 117.294 115.700 0.607 0.000 2.545 82 S HA 0.069 4.539 4.470 -0.001 0.000 0.275 82 S C 0.698 175.396 174.600 0.162 0.000 1.299 82 S CA -0.674 57.654 58.200 0.212 0.000 1.048 82 S CB 0.388 63.518 63.200 -0.116 0.000 0.938 82 S HN 0.797 nan 8.310 nan 0.000 0.496 83 D N 3.908 124.364 120.400 0.093 0.000 2.363 83 D HA -0.029 4.610 4.640 -0.001 0.000 0.220 83 D C 0.914 177.237 176.300 0.038 0.000 0.994 83 D CA 0.651 54.714 54.000 0.105 0.000 0.890 83 D CB -0.217 40.666 40.800 0.137 0.000 0.906 83 D HN 0.526 nan 8.370 nan 0.000 0.530 84 L N -0.011 121.176 121.223 -0.060 0.000 2.741 84 L HA 0.406 4.746 4.340 -0.001 0.000 0.237 84 L C 2.079 178.898 176.870 -0.085 0.000 1.178 84 L CA -0.088 54.678 54.840 -0.124 0.000 0.973 84 L CB 0.396 42.293 42.059 -0.270 0.000 1.255 84 L HN 0.161 nan 8.230 nan 0.000 0.498 85 G N 0.388 109.178 108.800 -0.016 0.000 2.471 85 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.219 85 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.219 85 G C 1.383 176.278 174.900 -0.008 0.000 1.125 85 G CA 0.760 45.865 45.100 0.008 0.000 0.775 85 G HN 0.598 nan 8.290 nan 0.000 0.548 86 E N -0.263 119.932 120.200 -0.009 0.000 2.112 86 E HA -0.088 4.261 4.350 -0.001 0.000 0.190 86 E C 2.211 178.791 176.600 -0.033 0.000 0.979 86 E CA 0.879 57.270 56.400 -0.015 0.000 0.814 86 E CB -0.330 29.368 29.700 -0.004 0.000 0.762 86 E HN 0.491 nan 8.360 nan 0.000 0.460 87 Q N 0.025 119.793 119.800 -0.052 0.000 2.137 87 Q HA 0.052 4.392 4.340 -0.001 0.000 0.198 87 Q C 0.311 176.266 176.000 -0.076 0.000 0.960 87 Q CA 0.803 56.566 55.803 -0.067 0.000 0.847 87 Q CB 0.382 29.066 28.738 -0.090 0.000 0.915 87 Q HN 0.372 nan 8.270 nan 0.000 0.448 88 I N 1.414 121.931 120.570 -0.088 0.000 2.750 88 I HA 0.195 4.365 4.170 -0.001 0.000 0.279 88 I C -2.065 174.008 176.117 -0.075 0.000 1.206 88 I CA -1.602 59.642 61.300 -0.094 0.000 1.101 88 I CB 1.617 39.533 38.000 -0.140 0.000 1.431 88 I HN -0.068 nan 8.210 nan 0.000 0.551 89 P HA -0.163 nan 4.420 nan 0.000 0.223 89 P C 1.199 178.477 177.300 -0.037 0.000 1.151 89 P CA 1.154 64.228 63.100 -0.043 0.000 0.787 89 P CB 0.118 31.795 31.700 -0.037 0.000 0.788 90 E N 0.772 120.954 120.200 -0.031 0.000 2.409 90 E HA -0.067 4.283 4.350 -0.001 0.000 0.198 90 E C 1.271 177.884 176.600 0.022 0.000 1.024 90 E CA 1.202 57.604 56.400 0.003 0.000 0.861 90 E CB -0.742 28.959 29.700 0.002 0.000 0.788 90 E HN 0.271 nan 8.360 nan 0.000 0.521 91 V N -2.742 117.145 119.914 -0.046 0.000 3.276 91 V HA 0.208 4.327 4.120 -0.001 0.000 0.319 91 V C 1.793 177.961 176.094 0.123 0.000 1.427 91 V CA -0.039 62.223 62.300 -0.063 0.000 1.102 91 V CB 0.283 31.907 31.823 -0.332 0.000 1.020 91 V HN -0.025 nan 8.190 nan 0.000 0.456 92 E N 1.325 121.571 120.200 0.077 0.000 2.070 92 E HA -0.183 4.166 4.350 -0.001 0.000 0.197 92 E C 0.153 176.986 176.600 0.388 0.000 1.004 92 E CA 1.640 58.128 56.400 0.147 0.000 0.805 92 E CB -0.065 29.612 29.700 -0.037 0.000 0.744 92 E HN 0.886 nan 8.360 nan 0.000 0.451 93 H N -2.180 116.970 119.070 0.134 0.000 2.505 93 H HA 0.323 4.878 4.556 -0.001 0.000 0.338 93 H C -1.328 173.908 175.328 -0.153 0.000 1.057 93 H CA -0.795 55.133 56.048 -0.199 0.000 1.202 93 H CB 1.185 30.799 29.762 -0.247 0.000 1.466 93 H HN -0.007 nan 8.280 nan 0.000 0.499 94 F N 4.058 123.800 119.950 -0.346 0.000 2.872 94 F HA 0.161 4.687 4.527 -0.001 0.000 0.363 94 F C -0.846 174.852 175.800 -0.169 0.000 1.357 94 F CA -0.571 57.333 58.000 -0.161 0.000 1.174 94 F CB -0.058 39.003 39.000 0.102 0.000 1.860 94 F HN 0.617 nan 8.300 nan 0.000 0.615 95 H N 0.463 119.470 119.070 -0.106 0.000 2.505 95 H HA 0.507 5.062 4.556 -0.001 0.000 0.355 95 H C 0.409 175.676 175.328 -0.101 0.000 1.179 95 H CA -0.230 55.749 56.048 -0.115 0.000 1.343 95 H CB 1.030 30.754 29.762 -0.064 0.000 1.501 95 H HN 0.355 nan 8.280 nan 0.000 0.569 96 T N -0.655 113.924 114.554 0.041 0.000 2.895 96 T HA 0.649 4.999 4.350 -0.001 0.000 0.283 96 T C 0.336 175.035 174.700 -0.001 0.000 1.014 96 T CA -1.021 61.070 62.100 -0.014 0.000 1.037 96 T CB 1.154 69.981 68.868 -0.067 0.000 1.006 96 T HN 0.369 nan 8.240 nan 0.000 0.468 97 M N 2.249 121.820 119.600 -0.048 0.000 2.243 97 M HA 0.418 4.898 4.480 -0.001 0.000 0.324 97 M C -0.120 176.057 176.300 -0.205 0.000 1.031 97 M CA -0.641 54.615 55.300 -0.074 0.000 0.949 97 M CB 2.279 34.881 32.600 0.004 0.000 1.615 97 M HN 0.464 nan 8.290 nan 0.000 0.430 98 R N 3.061 123.465 120.500 -0.159 0.000 2.254 98 R HA 0.572 4.912 4.340 -0.001 0.000 0.318 98 R C -0.907 175.273 176.300 -0.199 0.000 1.031 98 R CA -0.472 55.520 56.100 -0.180 0.000 0.905 98 R CB 1.077 31.315 30.300 -0.103 0.000 1.050 98 R HN 0.516 nan 8.270 nan 0.000 0.456 99 I N 2.665 123.064 120.570 -0.285 0.000 2.389 99 I HA 0.144 4.313 4.170 -0.001 0.000 0.288 99 I C 0.183 176.284 176.117 -0.027 0.000 0.999 99 I CA -1.088 60.069 61.300 -0.238 0.000 1.129 99 I CB 1.262 38.887 38.000 -0.626 0.000 1.288 99 I HN 0.608 nan 8.210 nan 0.000 0.444 100 N N 5.842 124.595 118.700 0.088 0.000 2.447 100 N HA -0.003 4.737 4.740 -0.001 0.000 0.263 100 N C 0.356 175.993 175.510 0.211 0.000 1.226 100 N CA -0.309 52.802 53.050 0.103 0.000 0.906 100 N CB 0.710 39.245 38.487 0.081 0.000 1.060 100 N HN 0.492 nan 8.380 nan 0.000 0.468 101 Q N 4.011 123.902 119.800 0.152 0.000 2.368 101 Q HA 0.384 4.724 4.340 -0.001 0.000 0.237 101 Q C -2.656 173.356 176.000 0.019 0.000 0.987 101 Q CA -1.627 54.296 55.803 0.199 0.000 0.896 101 Q CB -0.014 28.782 28.738 0.096 0.000 1.241 101 Q HN 0.344 nan 8.270 nan 0.000 0.485 102 P HA 0.094 nan 4.420 nan 0.000 0.272 102 P C -0.625 176.531 177.300 -0.239 0.000 1.223 102 P CA -0.172 62.828 63.100 -0.166 0.000 0.784 102 P CB 0.469 32.021 31.700 -0.246 0.000 0.923 103 S N 1.269 116.873 115.700 -0.159 0.000 2.563 103 S HA 0.282 4.752 4.470 -0.001 0.000 0.294 103 S C 1.541 176.033 174.600 -0.180 0.000 1.279 103 S CA 1.158 59.237 58.200 -0.202 0.000 1.069 103 S CB -0.826 62.328 63.200 -0.076 0.000 0.828 103 S HN 0.931 nan 8.310 nan 0.000 0.497 104 G N 3.108 111.631 108.800 -0.461 0.000 2.155 104 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.257 104 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.257 104 G C 0.255 174.990 174.900 -0.276 0.000 0.983 104 G CA 0.028 44.936 45.100 -0.319 0.000 0.676 104 G HN 0.872 nan 8.290 nan 0.000 0.528 105 W N -2.544 118.641 121.300 -0.192 0.000 5.121 105 W HA -0.180 4.479 4.660 -0.001 0.000 0.372 105 W C 0.137 176.463 176.519 -0.321 0.000 1.394 105 W CA 0.325 57.520 57.345 -0.250 0.000 0.885 105 W CB -2.645 26.707 29.460 -0.180 0.000 2.520 105 W HN 0.401 nan 8.180 nan 0.000 1.455 106 F N 0.673 120.551 119.950 -0.121 0.000 2.411 106 F HA 0.481 5.008 4.527 -0.001 0.000 0.350 106 F C 0.669 176.345 175.800 -0.207 0.000 1.114 106 F CA -0.170 57.802 58.000 -0.047 0.000 1.135 106 F CB 0.506 39.477 39.000 -0.049 0.000 1.120 106 F HN -0.240 nan 8.300 nan 0.000 0.495 107 Y N 0.427 120.928 120.300 0.336 0.000 2.536 107 Y HA 0.477 5.027 4.550 -0.001 0.000 0.347 107 Y C 0.074 176.110 175.900 0.226 0.000 1.000 107 Y CA -1.102 57.175 58.100 0.295 0.000 1.051 107 Y CB 2.120 40.755 38.460 0.293 0.000 1.259 107 Y HN 0.523 nan 8.280 nan 0.000 0.468 108 S N -1.444 114.479 115.700 0.371 0.000 2.654 108 S HA 0.227 4.696 4.470 -0.001 0.000 0.283 108 S C 0.936 175.682 174.600 0.243 0.000 1.180 108 S CA -0.021 58.329 58.200 0.250 0.000 1.021 108 S CB 1.358 64.666 63.200 0.180 0.000 1.018 108 S HN 0.825 nan 8.310 nan 0.000 0.532 109 T N -0.765 113.884 114.554 0.159 0.000 2.833 109 T HA -0.126 4.224 4.350 -0.001 0.000 0.269 109 T C 1.571 176.347 174.700 0.126 0.000 1.054 109 T CA 1.283 63.452 62.100 0.115 0.000 1.135 109 T CB -0.540 68.370 68.868 0.069 0.000 0.869 109 T HN 0.706 nan 8.240 nan 0.000 0.466 110 K N 1.613 122.095 120.400 0.136 0.000 2.044 110 K HA -0.087 4.233 4.320 -0.001 0.000 0.210 110 K C 2.641 179.363 176.600 0.204 0.000 1.049 110 K CA 1.416 57.788 56.287 0.141 0.000 0.927 110 K CB -0.702 31.871 32.500 0.123 0.000 0.713 110 K HN 0.416 nan 8.250 nan 0.000 0.443 111 A N 1.208 124.199 122.820 0.285 0.000 1.883 111 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 111 A C 2.155 179.969 177.584 0.383 0.000 1.186 111 A CA 1.532 53.846 52.037 0.461 0.000 0.624 111 A CB -0.639 18.746 19.000 0.642 0.000 0.822 111 A HN 0.348 nan 8.150 nan 0.000 0.444 112 L N -1.390 119.986 121.223 0.254 0.000 2.109 112 L HA -0.126 4.214 4.340 -0.001 0.000 0.207 112 L C 2.836 179.747 176.870 0.069 0.000 1.086 112 L CA 1.155 56.040 54.840 0.074 0.000 0.760 112 L CB -0.384 41.633 42.059 -0.070 0.000 0.910 112 L HN 0.333 nan 8.230 nan 0.000 0.437 113 R N -0.203 120.349 120.500 0.086 0.000 2.096 113 R HA -0.107 4.233 4.340 -0.001 0.000 0.235 113 R C 2.357 178.717 176.300 0.099 0.000 1.127 113 R CA 1.169 57.312 56.100 0.070 0.000 0.968 113 R CB -0.647 29.692 30.300 0.063 0.000 0.861 113 R HN 0.431 nan 8.270 nan 0.000 0.440 114 G N 1.192 110.078 108.800 0.144 0.000 2.421 114 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.216 114 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.216 114 G C 1.416 176.419 174.900 0.173 0.000 1.171 114 G CA 0.519 45.723 45.100 0.172 0.000 0.775 114 G HN 0.128 nan 8.290 nan 0.000 0.543 115 L N 0.059 121.367 121.223 0.140 0.000 2.046 115 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 115 L C 3.106 180.098 176.870 0.204 0.000 1.077 115 L CA 0.956 55.907 54.840 0.184 0.000 0.747 115 L CB -0.616 41.479 42.059 0.059 0.000 0.896 115 L HN 0.260 nan 8.230 nan 0.000 0.432 116 C N -0.133 119.247 119.300 0.133 0.000 2.413 116 C HA -0.173 4.287 4.460 -0.001 0.000 0.276 116 C C 2.438 177.470 174.990 0.070 0.000 1.248 116 C CA 0.678 59.753 59.018 0.095 0.000 1.742 116 C CB -0.848 26.920 27.740 0.047 0.000 2.017 116 C HN 0.556 nan 8.230 nan 0.000 0.481 117 D N 0.547 120.992 120.400 0.074 0.000 2.117 117 D HA -0.089 4.551 4.640 -0.001 0.000 0.198 117 D C 2.188 178.523 176.300 0.059 0.000 0.982 117 D CA 1.024 55.050 54.000 0.045 0.000 0.828 117 D CB -0.462 40.371 40.800 0.056 0.000 0.967 117 D HN 0.292 nan 8.370 nan 0.000 0.464 118 V N 0.260 120.268 119.914 0.157 0.000 2.358 118 V HA -0.174 3.946 4.120 -0.001 0.000 0.246 118 V C 2.118 178.366 176.094 0.258 0.000 1.047 118 V CA 1.193 63.658 62.300 0.275 0.000 1.035 118 V CB -0.439 31.616 31.823 0.388 0.000 0.658 118 V HN 0.406 nan 8.190 nan 0.000 0.452 119 W N 0.890 122.075 121.300 -0.191 0.000 2.476 119 W HA -0.111 4.549 4.660 -0.001 0.000 0.281 119 W C 2.356 178.721 176.519 -0.256 0.000 1.230 119 W CA 1.384 58.467 57.345 -0.437 0.000 1.287 119 W CB 0.240 29.086 29.460 -1.022 0.000 1.108 119 W HN 0.403 nan 8.180 nan 0.000 0.567 120 E N 1.091 121.180 120.200 -0.186 0.000 2.110 120 E HA -0.308 4.042 4.350 -0.001 0.000 0.193 120 E C 2.174 178.550 176.600 -0.374 0.000 0.988 120 E CA 1.640 57.878 56.400 -0.269 0.000 0.804 120 E CB -0.226 29.382 29.700 -0.155 0.000 0.745 120 E HN 0.156 nan 8.360 nan 0.000 0.458 121 K N -0.724 119.450 120.400 -0.378 0.000 2.025 121 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 121 K C 1.318 177.396 176.600 -0.870 0.000 1.049 121 K CA 1.707 57.600 56.287 -0.656 0.000 0.933 121 K CB -0.090 31.942 32.500 -0.779 0.000 0.714 121 K HN 0.215 nan 8.250 nan 0.000 0.438 122 W N -0.320 120.746 121.300 -0.390 0.000 2.993 122 W HA 0.305 4.964 4.660 -0.001 0.000 0.290 122 W C 0.879 177.020 176.519 -0.630 0.000 1.203 122 W CA -0.323 56.754 57.345 -0.447 0.000 1.582 122 W CB 0.669 30.058 29.460 -0.119 0.000 1.033 122 W HN 0.116 nan 8.180 nan 0.000 0.594 123 G N -0.380 107.819 108.800 -1.002 0.000 3.176 123 G HA2 0.305 4.264 3.960 -0.001 0.000 0.272 123 G HA3 0.305 4.264 3.960 -0.001 0.000 0.272 123 G C 0.628 174.808 174.900 -1.199 0.000 1.349 123 G CA 0.183 44.242 45.100 -1.734 0.000 0.953 123 G HN -0.117 nan 8.290 nan 0.000 0.559 124 S N -1.928 113.244 115.700 -0.880 0.000 2.453 124 S HA 0.284 4.753 4.470 -0.001 0.000 0.231 124 S C 1.891 176.352 174.600 -0.233 0.000 1.005 124 S CA 1.378 59.417 58.200 -0.269 0.000 0.949 124 S CB -0.053 63.217 63.200 0.115 0.000 0.774 124 S HN 2.506 nan 8.310 nan 0.000 0.510 125 G N 0.495 109.064 108.800 -0.385 0.000 2.213 125 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.226 125 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.226 125 G C -0.072 174.994 174.900 0.276 0.000 0.992 125 G CA 0.059 45.136 45.100 -0.039 0.000 0.632 125 G HN 0.525 nan 8.290 nan 0.000 0.511 126 L N 1.820 123.285 121.223 0.404 0.000 2.357 126 L HA 0.738 5.077 4.340 -0.001 0.000 0.273 126 L C 0.861 177.947 176.870 0.361 0.000 1.080 126 L CA 0.059 55.109 54.840 0.349 0.000 0.803 126 L CB 1.669 43.924 42.059 0.326 0.000 1.174 126 L HN 0.429 nan 8.230 nan 0.000 0.443 127 T N -0.953 113.737 114.554 0.228 0.000 2.864 127 T HA 0.465 4.815 4.350 -0.001 0.000 0.299 127 T C -0.815 173.946 174.700 0.101 0.000 1.166 127 T CA -1.088 61.084 62.100 0.120 0.000 1.007 127 T CB 1.682 70.685 68.868 0.225 0.000 1.219 127 T HN 0.518 nan 8.240 nan 0.000 0.506 128 N N -0.213 118.464 118.700 -0.039 0.000 2.372 128 N HA 0.581 5.320 4.740 -0.001 0.000 0.285 128 N C -1.736 173.622 175.510 -0.254 0.000 1.008 128 N CA -0.625 52.403 53.050 -0.037 0.000 0.880 128 N CB 1.437 39.898 38.487 -0.043 0.000 1.239 128 N HN 0.507 nan 8.380 nan 0.000 0.484 129 F N 2.157 121.952 119.950 -0.258 0.000 2.307 129 F HA 0.363 4.889 4.527 -0.001 0.000 0.369 129 F C 0.037 175.676 175.800 -0.268 0.000 1.076 129 F CA -0.476 57.168 58.000 -0.593 0.000 1.149 129 F CB 0.330 38.991 39.000 -0.564 0.000 1.410 129 F HN 0.482 nan 8.300 nan 0.000 0.481 130 H N 0.009 119.037 119.070 -0.070 0.000 2.855 130 H HA 0.589 5.145 4.556 -0.001 0.000 0.363 130 H C 0.443 175.727 175.328 -0.073 0.000 1.185 130 H CA -0.809 55.173 56.048 -0.111 0.000 1.174 130 H CB 1.144 30.855 29.762 -0.085 0.000 1.857 130 H HN 0.556 nan 8.280 nan 0.000 0.565 131 G N -0.219 108.619 108.800 0.063 0.000 2.562 131 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.233 131 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.233 131 G C 1.134 176.081 174.900 0.077 0.000 1.266 131 G CA 0.388 45.512 45.100 0.040 0.000 0.852 131 G HN 0.563 nan 8.290 nan 0.000 0.581 132 S N 0.240 115.967 115.700 0.045 0.000 2.368 132 S HA -0.152 4.318 4.470 -0.001 0.000 0.225 132 S C 2.565 177.217 174.600 0.087 0.000 1.030 132 S CA 2.169 60.397 58.200 0.047 0.000 0.999 132 S CB -0.393 62.821 63.200 0.023 0.000 0.844 132 S HN 0.697 nan 8.310 nan 0.000 0.459 133 T N -0.211 114.392 114.554 0.081 0.000 2.788 133 T HA 0.164 4.514 4.350 -0.001 0.000 0.268 133 T C 1.559 176.370 174.700 0.185 0.000 1.044 133 T CA 1.424 63.581 62.100 0.093 0.000 1.139 133 T CB -0.400 68.496 68.868 0.047 0.000 0.867 133 T HN 0.678 nan 8.240 nan 0.000 0.454 134 G N 0.387 109.337 108.800 0.249 0.000 2.977 134 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.211 134 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.211 134 G C -0.358 174.790 174.900 0.413 0.000 0.994 134 G CA -0.424 44.971 45.100 0.491 0.000 0.795 134 G HN 0.409 nan 8.290 nan 0.000 0.518 135 D N 0.907 121.429 120.400 0.204 0.000 2.368 135 D HA 0.299 4.938 4.640 -0.001 0.000 0.240 135 D C 0.782 177.175 176.300 0.155 0.000 1.169 135 D CA 0.230 54.313 54.000 0.137 0.000 0.906 135 D CB 1.371 42.174 40.800 0.005 0.000 1.187 135 D HN 0.243 nan 8.370 nan 0.000 0.435 136 I N 1.645 122.240 120.570 0.042 0.000 2.588 136 I HA -0.020 4.149 4.170 -0.001 0.000 0.283 136 I C 0.370 176.248 176.117 -0.398 0.000 1.119 136 I CA -0.055 61.035 61.300 -0.350 0.000 1.419 136 I CB 0.496 38.146 38.000 -0.584 0.000 1.394 136 I HN 0.050 nan 8.210 nan 0.000 0.562 137 I N 6.671 127.009 120.570 -0.387 0.000 2.354 137 I HA 0.276 4.446 4.170 -0.001 0.000 0.292 137 I C -0.169 175.788 176.117 -0.268 0.000 0.989 137 I CA -0.268 60.863 61.300 -0.281 0.000 1.188 137 I CB 0.659 38.564 38.000 -0.159 0.000 1.342 137 I HN 0.396 nan 8.210 nan 0.000 0.457 138 F N 6.416 125.978 119.950 -0.645 0.000 2.390 138 F HA 0.220 4.746 4.527 -0.001 0.000 0.361 138 F C 0.272 175.663 175.800 -0.682 0.000 1.124 138 F CA -0.913 56.346 58.000 -1.235 0.000 1.149 138 F CB 1.366 39.228 39.000 -1.896 0.000 1.160 138 F HN 0.246 nan 8.300 nan 0.000 0.501 139 L N 4.866 126.049 121.223 -0.067 0.000 2.353 139 L HA 0.546 4.886 4.340 -0.001 0.000 0.269 139 L C 0.004 176.874 176.870 0.001 0.000 1.085 139 L CA 0.015 54.881 54.840 0.044 0.000 0.938 139 L CB 0.257 42.384 42.059 0.112 0.000 1.312 139 L HN 0.683 nan 8.230 nan 0.000 0.429 140 G N 1.552 110.214 108.800 -0.230 0.000 3.199 140 G HA2 0.105 4.064 3.960 -0.001 0.000 0.680 140 G HA3 0.105 4.064 3.960 -0.001 0.000 0.680 140 G C -0.506 174.111 174.900 -0.471 0.000 1.197 140 G CA -0.233 44.112 45.100 -1.259 0.000 1.143 140 G HN 0.747 nan 8.290 nan 0.000 0.492 141 T N 0.770 115.214 114.554 -0.184 0.000 2.787 141 T HA 0.779 5.129 4.350 -0.001 0.000 0.297 141 T C 0.156 174.833 174.700 -0.037 0.000 1.221 141 T CA -0.673 61.445 62.100 0.031 0.000 1.006 141 T CB 1.322 70.376 68.868 0.308 0.000 1.328 141 T HN 0.694 nan 8.240 nan 0.000 0.509 142 R N 0.640 121.174 120.500 0.058 0.000 2.596 142 R HA 0.533 4.872 4.340 -0.001 0.000 0.267 142 R C 1.386 177.710 176.300 0.041 0.000 1.026 142 R CA -0.662 55.381 56.100 -0.095 0.000 1.087 142 R CB 0.878 31.034 30.300 -0.240 0.000 1.132 142 R HN 0.599 nan 8.270 nan 0.000 0.531 143 S N 1.362 117.164 115.700 0.170 0.000 2.370 143 S HA -0.203 4.266 4.470 -0.001 0.000 0.226 143 S C 1.515 176.155 174.600 0.067 0.000 1.033 143 S CA 1.928 60.267 58.200 0.232 0.000 1.011 143 S CB -0.205 63.142 63.200 0.245 0.000 0.852 143 S HN 0.751 nan 8.310 nan 0.000 0.457 144 E N -0.051 120.108 120.200 -0.069 0.000 2.401 144 E HA -0.164 4.186 4.350 -0.001 0.000 0.199 144 E C 0.785 177.392 176.600 0.012 0.000 1.023 144 E CA 1.054 57.401 56.400 -0.088 0.000 0.859 144 E CB -0.301 29.309 29.700 -0.151 0.000 0.780 144 E HN 0.598 nan 8.360 nan 0.000 0.523 145 Y N 0.286 120.661 120.300 0.126 0.000 2.449 145 Y HA 0.293 4.843 4.550 -0.001 0.000 0.254 145 Y C 1.707 177.580 175.900 -0.045 0.000 1.140 145 Y CA -0.613 57.535 58.100 0.081 0.000 1.272 145 Y CB -0.019 38.621 38.460 0.299 0.000 1.114 145 Y HN 0.003 nan 8.280 nan 0.000 0.525 146 L N -0.430 120.887 121.223 0.156 0.000 2.017 146 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 146 L C 2.569 179.462 176.870 0.038 0.000 1.073 146 L CA 1.707 56.623 54.840 0.127 0.000 0.745 146 L CB -0.403 41.719 42.059 0.106 0.000 0.894 146 L HN 0.132 nan 8.230 nan 0.000 0.432 147 Q N 0.212 120.007 119.800 -0.008 0.000 2.046 147 Q HA -0.112 4.228 4.340 -0.001 0.000 0.200 147 Q C -0.605 175.327 176.000 -0.113 0.000 0.975 147 Q CA 1.751 57.552 55.803 -0.003 0.000 0.836 147 Q CB -1.163 27.569 28.738 -0.011 0.000 0.896 147 Q HN 0.222 nan 8.270 nan 0.000 0.428 148 P HA -0.119 nan 4.420 nan 0.000 0.217 148 P C 1.315 178.038 177.300 -0.963 0.000 1.150 148 P CA 1.122 63.819 63.100 -0.671 0.000 0.832 148 P CB -0.333 30.692 31.700 -1.126 0.000 0.787 149 C N -1.219 117.460 119.300 -1.035 0.000 2.413 149 C HA -0.174 4.285 4.460 -0.001 0.000 0.276 149 C C 2.486 177.455 174.990 -0.034 0.000 1.236 149 C CA 0.644 59.325 59.018 -0.562 0.000 1.735 149 C CB -2.143 25.596 27.740 -0.001 0.000 2.031 149 C HN 0.149 nan 8.230 nan 0.000 0.474 150 F N 1.915 121.800 119.950 -0.109 0.000 2.134 150 F HA -0.072 4.455 4.527 -0.001 0.000 0.299 150 F C 2.245 178.022 175.800 -0.039 0.000 1.097 150 F CA 2.242 60.223 58.000 -0.032 0.000 1.264 150 F CB -0.785 38.173 39.000 -0.071 0.000 1.001 150 F HN 0.380 nan 8.300 nan 0.000 0.479 151 E N -0.213 119.805 120.200 -0.302 0.000 2.110 151 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 151 E C 1.782 178.265 176.600 -0.194 0.000 0.988 151 E CA 1.374 57.568 56.400 -0.343 0.000 0.804 151 E CB -0.253 29.334 29.700 -0.188 0.000 0.745 151 E HN 0.436 nan 8.360 nan 0.000 0.458 152 D N 0.684 121.043 120.400 -0.068 0.000 2.144 152 D HA -0.094 4.546 4.640 -0.001 0.000 0.200 152 D C 2.059 178.416 176.300 0.096 0.000 0.978 152 D CA 0.627 54.678 54.000 0.084 0.000 0.833 152 D CB -0.165 40.799 40.800 0.273 0.000 0.961 152 D HN 0.122 nan 8.370 nan 0.000 0.470 153 L N 0.412 121.697 121.223 0.102 0.000 2.042 153 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 153 L C 2.446 179.371 176.870 0.092 0.000 1.076 153 L CA 1.504 56.451 54.840 0.177 0.000 0.749 153 L CB -0.582 41.632 42.059 0.257 0.000 0.893 153 L HN 0.106 nan 8.230 nan 0.000 0.432 154 G N -1.048 107.682 108.800 -0.116 0.000 2.484 154 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.218 154 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.218 154 G C 1.273 176.140 174.900 -0.056 0.000 1.130 154 G CA 0.266 45.279 45.100 -0.145 0.000 0.784 154 G HN 0.299 nan 8.290 nan 0.000 0.543 155 N N 0.015 118.699 118.700 -0.026 0.000 2.280 155 N HA 0.175 4.915 4.740 -0.001 0.000 0.192 155 N C 0.614 176.159 175.510 0.059 0.000 1.109 155 N CA -0.133 52.923 53.050 0.010 0.000 0.855 155 N CB 0.439 38.928 38.487 0.003 0.000 0.974 155 N HN 0.246 nan 8.380 nan 0.000 0.482 156 L N 1.176 122.460 121.223 0.101 0.000 2.483 156 L HA 0.003 4.343 4.340 -0.001 0.000 0.275 156 L C 2.060 178.997 176.870 0.111 0.000 1.220 156 L CA 0.041 54.962 54.840 0.136 0.000 0.833 156 L CB 0.709 42.900 42.059 0.220 0.000 1.102 156 L HN 0.151 nan 8.230 nan 0.000 0.490 157 E N 2.274 122.537 120.200 0.105 0.000 2.097 157 E HA -0.168 4.182 4.350 -0.001 0.000 0.196 157 E C 0.349 176.999 176.600 0.084 0.000 1.000 157 E CA 1.164 57.614 56.400 0.082 0.000 0.804 157 E CB 0.137 29.885 29.700 0.081 0.000 0.740 157 E HN 0.496 nan 8.360 nan 0.000 0.454 158 I N 2.899 123.547 120.570 0.130 0.000 2.412 158 I HA 0.275 4.445 4.170 -0.001 0.000 0.279 158 I C -2.293 173.918 176.117 0.156 0.000 1.063 158 I CA -2.240 59.126 61.300 0.110 0.000 1.193 158 I CB 1.339 39.437 38.000 0.163 0.000 1.370 158 I HN -0.000 nan 8.210 nan 0.000 0.479 159 P HA 0.372 nan 4.420 nan 0.000 0.279 159 P C -1.093 176.252 177.300 0.075 0.000 1.252 159 P CA -0.277 62.912 63.100 0.148 0.000 0.811 159 P CB 1.098 32.842 31.700 0.073 0.000 1.035 160 F N 0.080 120.105 119.950 0.125 0.000 2.547 160 F HA 0.302 4.828 4.527 -0.001 0.000 0.316 160 F C 0.585 176.488 175.800 0.172 0.000 1.121 160 F CA -0.359 57.725 58.000 0.139 0.000 0.911 160 F CB 1.670 40.748 39.000 0.132 0.000 1.179 160 F HN 0.164 nan 8.300 nan 0.000 0.443 161 D N 1.944 122.545 120.400 0.335 0.000 2.388 161 D HA 0.380 5.019 4.640 -0.001 0.000 0.254 161 D C -0.228 176.279 176.300 0.346 0.000 1.111 161 D CA -0.264 53.983 54.000 0.413 0.000 0.993 161 D CB 1.240 42.259 40.800 0.365 0.000 1.118 161 D HN 0.102 nan 8.370 nan 0.000 0.502 162 I N 1.068 121.857 120.570 0.364 0.000 2.638 162 I HA 0.256 4.426 4.170 -0.001 0.000 0.286 162 I C 1.429 177.606 176.117 0.100 0.000 1.088 162 I CA -0.256 61.148 61.300 0.174 0.000 1.397 162 I CB 0.224 38.303 38.000 0.131 0.000 1.414 162 I HN 0.294 nan 8.210 nan 0.000 0.566 163 G N 3.527 112.323 108.800 -0.006 0.000 2.510 163 G HA2 0.550 4.509 3.960 -0.001 0.000 0.280 163 G HA3 0.550 4.509 3.960 -0.001 0.000 0.280 163 G C 0.032 174.855 174.900 -0.127 0.000 1.386 163 G CA -0.427 44.629 45.100 -0.075 0.000 1.047 163 G HN 0.801 nan 8.290 nan 0.000 0.527 164 G N -1.188 107.533 108.800 -0.132 0.000 2.451 164 G HA2 0.565 4.524 3.960 -0.001 0.000 0.303 164 G HA3 0.565 4.524 3.960 -0.001 0.000 0.303 164 G C -0.231 174.619 174.900 -0.083 0.000 1.166 164 G CA 0.590 45.607 45.100 -0.139 0.000 0.884 164 G HN 1.503 nan 8.290 nan 0.000 0.514 165 S N -0.785 114.869 115.700 -0.076 0.000 2.567 165 S HA 0.839 5.309 4.470 -0.001 0.000 0.270 165 S C 0.196 174.779 174.600 -0.028 0.000 1.152 165 S CA 0.535 58.710 58.200 -0.041 0.000 0.835 165 S CB 1.317 64.495 63.200 -0.037 0.000 1.115 165 S HN 2.688 nan 8.310 nan 0.000 0.459 166 G N 1.402 110.208 108.800 0.011 0.000 2.542 166 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.235 166 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.235 166 G C -0.002 174.943 174.900 0.075 0.000 1.286 166 G CA -0.236 44.887 45.100 0.038 0.000 0.904 166 G HN 1.812 nan 8.290 nan 0.000 0.577 167 S N 2.532 118.274 115.700 0.070 0.000 3.983 167 S HA 0.459 4.928 4.470 -0.001 0.000 0.194 167 S C 0.052 174.679 174.600 0.045 0.000 1.464 167 S CA 0.623 58.903 58.200 0.133 0.000 1.021 167 S CB -0.348 62.903 63.200 0.085 0.000 1.424 167 S HN 0.888 nan 8.310 nan 0.000 0.473 168 D N -0.038 120.380 120.400 0.029 0.000 2.714 168 D HA 0.311 4.951 4.640 -0.001 0.000 0.278 168 D C -0.420 175.892 176.300 0.020 0.000 1.102 168 D CA -1.091 52.785 54.000 -0.206 0.000 1.108 168 D CB 0.277 40.905 40.800 -0.287 0.000 1.444 168 D HN 0.090 nan 8.370 nan 0.000 0.568 169 L N 0.841 121.927 121.223 -0.229 0.000 2.418 169 L HA 0.272 4.611 4.340 -0.001 0.000 0.274 169 L C 0.217 177.069 176.870 -0.029 0.000 1.135 169 L CA -0.019 54.838 54.840 0.028 0.000 0.870 169 L CB -0.116 41.843 42.059 -0.166 0.000 1.154 169 L HN 0.255 nan 8.230 nan 0.000 0.462 170 R N 2.749 123.286 120.500 0.063 0.000 2.583 170 R HA 0.276 4.615 4.340 -0.001 0.000 0.268 170 R C -0.117 176.174 176.300 -0.015 0.000 1.101 170 R CA -0.552 55.548 56.100 -0.001 0.000 1.180 170 R CB -0.102 30.208 30.300 0.016 0.000 1.128 170 R HN 0.618 nan 8.270 nan 0.000 0.568 171 T N 4.403 118.933 114.554 -0.040 0.000 2.831 171 T HA 0.094 4.443 4.350 -0.001 0.000 0.291 171 T C -2.065 172.630 174.700 -0.009 0.000 0.981 171 T CA -0.511 61.565 62.100 -0.040 0.000 1.174 171 T CB 0.211 69.058 68.868 -0.034 0.000 0.929 171 T HN 0.228 nan 8.240 nan 0.000 0.532 172 P HA 0.292 nan 4.420 nan 0.000 0.274 172 P C -0.573 176.700 177.300 -0.046 0.000 1.237 172 P CA -0.461 62.644 63.100 0.009 0.000 0.793 172 P CB 0.706 32.422 31.700 0.026 0.000 0.977 173 S N 0.159 115.831 115.700 -0.047 0.000 2.661 173 S HA 0.922 5.392 4.470 -0.001 0.000 0.285 173 S C -1.414 173.103 174.600 -0.140 0.000 1.138 173 S CA -0.823 57.281 58.200 -0.159 0.000 0.855 173 S CB 1.868 65.014 63.200 -0.089 0.000 1.136 173 S HN 0.534 nan 8.310 nan 0.000 0.484 174 A N 0.352 123.004 122.820 -0.279 0.000 2.549 174 A HA 0.710 5.030 4.320 -0.001 0.000 0.297 174 A C 0.177 177.664 177.584 -0.160 0.000 1.061 174 A CA -0.518 51.424 52.037 -0.158 0.000 0.690 174 A CB 0.451 19.375 19.000 -0.126 0.000 1.287 174 A HN 2.056 nan 8.150 nan 0.000 0.402 175 C N 2.230 121.518 119.300 -0.020 0.000 2.639 175 C HA 0.475 4.934 4.460 -0.001 0.000 0.360 175 C C 2.167 177.194 174.990 0.062 0.000 1.351 175 C CA 0.107 59.167 59.018 0.070 0.000 2.408 175 C CB -0.329 27.456 27.740 0.073 0.000 2.517 175 C HN 1.149 nan 8.230 nan 0.000 0.696 176 M N 1.867 121.551 119.600 0.140 0.000 2.195 176 M HA 0.178 4.657 4.480 -0.001 0.000 0.260 176 M C 1.220 177.608 176.300 0.146 0.000 1.066 176 M CA 1.985 57.430 55.300 0.241 0.000 1.089 176 M CB -1.780 30.972 32.600 0.252 0.000 1.377 176 M HN 1.546 nan 8.290 nan 0.000 0.411 177 G N 1.972 110.798 108.800 0.043 0.000 2.582 177 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.288 177 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.288 177 G C -1.760 173.130 174.900 -0.017 0.000 1.247 177 G CA 0.252 45.331 45.100 -0.035 0.000 0.972 177 G HN 0.417 nan 8.290 nan 0.000 0.557 178 P HA 0.100 nan 4.420 nan 0.000 0.234 178 P C 1.706 178.975 177.300 -0.052 0.000 1.167 178 P CA 1.996 65.074 63.100 -0.036 0.000 0.763 178 P CB -0.327 31.354 31.700 -0.032 0.000 0.835 179 A N 0.053 122.829 122.820 -0.074 0.000 1.940 179 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 179 A C 2.113 179.673 177.584 -0.038 0.000 1.176 179 A CA 1.533 53.482 52.037 -0.148 0.000 0.631 179 A CB -1.004 17.752 19.000 -0.408 0.000 0.814 179 A HN 0.267 nan 8.150 nan 0.000 0.446 180 L N -3.289 117.956 121.223 0.036 0.000 3.227 180 L HA 0.208 4.547 4.340 -0.001 0.000 0.287 180 L C 0.269 177.129 176.870 -0.016 0.000 1.161 180 L CA -0.381 54.484 54.840 0.042 0.000 1.048 180 L CB 0.937 43.069 42.059 0.121 0.000 1.541 180 L HN 0.329 nan 8.230 nan 0.000 0.590 181 C N 2.096 121.377 119.300 -0.030 0.000 2.303 181 C HA 0.242 4.702 4.460 -0.001 0.000 0.326 181 C C 1.683 176.620 174.990 -0.090 0.000 1.285 181 C CA -0.542 58.412 59.018 -0.107 0.000 1.675 181 C CB 0.715 28.406 27.740 -0.080 0.000 2.289 181 C HN 0.485 nan 8.230 nan 0.000 0.512 182 E N 3.752 123.861 120.200 -0.151 0.000 2.511 182 E HA -0.076 4.273 4.350 -0.001 0.000 0.196 182 E C 0.609 177.316 176.600 0.178 0.000 1.066 182 E CA 0.796 57.189 56.400 -0.013 0.000 0.871 182 E CB -0.247 29.451 29.700 -0.003 0.000 0.863 182 E HN 0.738 nan 8.360 nan 0.000 0.520 183 F N 1.762 121.706 119.950 -0.011 0.000 2.743 183 F HA 0.346 4.872 4.527 -0.001 0.000 0.297 183 F C 1.386 177.184 175.800 -0.004 0.000 1.131 183 F CA -0.951 57.041 58.000 -0.013 0.000 1.426 183 F CB -0.857 38.153 39.000 0.016 0.000 1.116 183 F HN -0.064 nan 8.300 nan 0.000 0.583 184 A N -0.586 122.321 122.820 0.146 0.000 2.488 184 A HA 0.160 4.479 4.320 -0.001 0.000 0.249 184 A C 1.015 178.636 177.584 0.060 0.000 1.083 184 A CA -0.133 51.933 52.037 0.048 0.000 0.768 184 A CB -0.101 18.880 19.000 -0.031 0.000 1.017 184 A HN 0.452 nan 8.150 nan 0.000 0.496 185 C N 1.408 120.754 119.300 0.076 0.000 2.780 185 C HA 0.388 4.847 4.460 -0.001 0.000 0.267 185 C C 0.382 175.528 174.990 0.260 0.000 1.266 185 C CA 0.567 59.705 59.018 0.200 0.000 1.709 185 C CB -2.168 25.774 27.740 0.337 0.000 1.975 185 C HN 0.836 nan 8.230 nan 0.000 0.582 186 Y N -2.528 117.829 120.300 0.095 0.000 2.764 186 Y HA 0.555 5.104 4.550 -0.001 0.000 0.331 186 Y C -1.072 174.866 175.900 0.062 0.000 1.280 186 Y CA -1.392 56.755 58.100 0.078 0.000 1.065 186 Y CB 0.027 38.523 38.460 0.060 0.000 1.319 186 Y HN -0.219 nan 8.280 nan 0.000 0.453 187 D N 1.577 122.132 120.400 0.259 0.000 2.453 187 D HA 0.134 4.774 4.640 -0.001 0.000 0.223 187 D C 1.158 177.527 176.300 0.116 0.000 1.183 187 D CA 0.689 54.759 54.000 0.116 0.000 0.933 187 D CB 0.993 41.892 40.800 0.164 0.000 1.038 187 D HN 0.799 nan 8.370 nan 0.000 0.513 188 T N 1.095 115.558 114.554 -0.152 0.000 2.708 188 T HA -0.181 4.168 4.350 -0.001 0.000 0.266 188 T C 2.221 176.926 174.700 0.008 0.000 1.037 188 T CA 0.691 62.717 62.100 -0.124 0.000 1.146 188 T CB -0.294 68.426 68.868 -0.247 0.000 0.865 188 T HN 0.363 nan 8.240 nan 0.000 0.435 189 L N 0.603 121.816 121.223 -0.017 0.000 2.046 189 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 189 L C 3.077 179.970 176.870 0.038 0.000 1.077 189 L CA 1.809 56.642 54.840 -0.012 0.000 0.747 189 L CB -0.676 41.354 42.059 -0.048 0.000 0.896 189 L HN 0.288 nan 8.230 nan 0.000 0.432 190 E N 0.781 121.024 120.200 0.071 0.000 2.047 190 E HA -0.230 4.120 4.350 -0.001 0.000 0.191 190 E C 2.005 178.694 176.600 0.149 0.000 0.987 190 E CA 1.112 57.603 56.400 0.151 0.000 0.799 190 E CB -0.268 29.553 29.700 0.203 0.000 0.752 190 E HN 0.238 nan 8.360 nan 0.000 0.449 191 L N 0.296 121.516 121.223 -0.004 0.000 2.012 191 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 191 L C 2.494 179.285 176.870 -0.132 0.000 1.073 191 L CA 2.185 56.807 54.840 -0.363 0.000 0.748 191 L CB -1.138 40.690 42.059 -0.387 0.000 0.891 191 L HN 0.461 nan 8.230 nan 0.000 0.431 192 C N -1.172 118.119 119.300 -0.015 0.000 2.413 192 C HA -0.248 4.211 4.460 -0.001 0.000 0.276 192 C C 2.752 177.752 174.990 0.016 0.000 1.236 192 C CA 1.131 60.147 59.018 -0.003 0.000 1.735 192 C CB -1.217 26.510 27.740 -0.022 0.000 2.031 192 C HN 0.714 nan 8.230 nan 0.000 0.474 193 Y N 1.600 121.868 120.300 -0.053 0.000 2.128 193 Y HA -0.126 4.423 4.550 -0.001 0.000 0.284 193 Y C 2.348 178.240 175.900 -0.012 0.000 1.154 193 Y CA 2.439 60.516 58.100 -0.039 0.000 1.149 193 Y CB -0.771 37.668 38.460 -0.035 0.000 0.976 193 Y HN 0.448 nan 8.280 nan 0.000 0.505 194 D N -0.060 120.342 120.400 0.004 0.000 2.117 194 D HA -0.181 4.458 4.640 -0.001 0.000 0.197 194 D C 2.180 178.409 176.300 -0.118 0.000 0.987 194 D CA 1.496 55.478 54.000 -0.030 0.000 0.829 194 D CB -0.130 40.827 40.800 0.261 0.000 0.961 194 D HN 0.480 nan 8.370 nan 0.000 0.460 195 L N 0.351 121.537 121.223 -0.063 0.000 2.083 195 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 195 L C 2.717 179.594 176.870 0.010 0.000 1.083 195 L CA 1.241 56.102 54.840 0.036 0.000 0.752 195 L CB -0.692 41.438 42.059 0.117 0.000 0.899 195 L HN 0.030 nan 8.230 nan 0.000 0.433 196 T N -0.443 114.052 114.554 -0.099 0.000 2.708 196 T HA -0.162 4.188 4.350 -0.001 0.000 0.266 196 T C 1.965 176.530 174.700 -0.224 0.000 1.037 196 T CA 1.264 63.277 62.100 -0.144 0.000 1.146 196 T CB -0.070 68.692 68.868 -0.176 0.000 0.865 196 T HN 0.136 nan 8.240 nan 0.000 0.435 197 M N 1.109 120.488 119.600 -0.369 0.000 2.200 197 M HA 0.012 4.492 4.480 -0.001 0.000 0.265 197 M C 2.557 178.701 176.300 -0.260 0.000 1.066 197 M CA 1.271 56.367 55.300 -0.341 0.000 1.127 197 M CB -1.816 30.499 32.600 -0.475 0.000 1.379 197 M HN 0.199 nan 8.290 nan 0.000 0.420 198 T N -0.275 114.080 114.554 -0.330 0.000 2.759 198 T HA -0.159 4.190 4.350 -0.001 0.000 0.269 198 T C 0.888 175.246 174.700 -0.570 0.000 1.042 198 T CA 1.338 63.130 62.100 -0.514 0.000 1.140 198 T CB -0.315 68.099 68.868 -0.757 0.000 0.864 198 T HN 0.410 nan 8.240 nan 0.000 0.455 199 Y N 0.913 121.188 120.300 -0.042 0.000 2.751 199 Y HA 0.298 4.848 4.550 -0.001 0.000 0.289 199 Y C 1.965 177.759 175.900 -0.176 0.000 1.110 199 Y CA -0.863 57.200 58.100 -0.061 0.000 1.251 199 Y CB 0.186 38.657 38.460 0.018 0.000 1.178 199 Y HN -0.012 nan 8.280 nan 0.000 0.540 200 Q N 0.700 120.451 119.800 -0.081 0.000 2.112 200 Q HA -0.252 4.088 4.340 -0.001 0.000 0.206 200 Q C 1.449 177.362 176.000 -0.145 0.000 0.987 200 Q CA 2.082 57.797 55.803 -0.147 0.000 0.858 200 Q CB -0.122 28.616 28.738 0.001 0.000 0.905 200 Q HN 0.625 nan 8.270 nan 0.000 0.420 201 D N 0.217 120.579 120.400 -0.064 0.000 2.117 201 D HA -0.160 4.480 4.640 -0.001 0.000 0.197 201 D C 1.469 177.626 176.300 -0.239 0.000 0.987 201 D CA 1.196 55.145 54.000 -0.086 0.000 0.829 201 D CB 0.182 40.953 40.800 -0.049 0.000 0.961 201 D HN 0.129 nan 8.370 nan 0.000 0.460 202 E N -0.288 119.729 120.200 -0.306 0.000 2.204 202 E HA -0.077 4.272 4.350 -0.001 0.000 0.195 202 E C 1.926 178.124 176.600 -0.669 0.000 0.990 202 E CA 0.371 56.382 56.400 -0.649 0.000 0.821 202 E CB -0.166 29.101 29.700 -0.723 0.000 0.750 202 E HN 0.399 nan 8.360 nan 0.000 0.477 203 L N -0.249 120.683 121.223 -0.485 0.000 2.102 203 L HA -0.083 4.256 4.340 -0.001 0.000 0.202 203 L C 1.920 178.478 176.870 -0.521 0.000 1.076 203 L CA 1.254 55.796 54.840 -0.496 0.000 0.761 203 L CB -0.032 41.704 42.059 -0.539 0.000 0.921 203 L HN 0.204 nan 8.230 nan 0.000 0.444 204 H N 0.345 119.153 119.070 -0.436 0.000 2.502 204 H HA 0.156 4.712 4.556 -0.001 0.000 0.283 204 H C 0.285 175.394 175.328 -0.365 0.000 1.015 204 H CA 0.583 56.277 56.048 -0.589 0.000 1.298 204 H CB 0.181 29.390 29.762 -0.922 0.000 1.411 204 H HN 0.315 nan 8.280 nan 0.000 0.556 205 R N 1.120 121.490 120.500 -0.217 0.000 2.415 205 R HA 0.267 4.606 4.340 -0.001 0.000 0.292 205 R C -2.805 173.308 176.300 -0.311 0.000 1.295 205 R CA -1.875 54.112 56.100 -0.188 0.000 1.137 205 R CB 1.509 31.728 30.300 -0.135 0.000 1.135 205 R HN -0.012 nan 8.270 nan 0.000 0.560 206 P HA -0.006 nan 4.420 nan 0.000 0.261 206 P C 0.146 177.239 177.300 -0.345 0.000 1.183 206 P CA 0.436 63.339 63.100 -0.329 0.000 0.761 206 P CB 0.643 32.240 31.700 -0.171 0.000 0.785 207 M N 0.657 119.933 119.600 -0.539 0.000 2.314 207 M HA 0.183 4.663 4.480 -0.001 0.000 0.383 207 M C -0.818 175.330 176.300 -0.253 0.000 0.984 207 M CA 0.201 55.260 55.300 -0.402 0.000 0.982 207 M CB 0.255 32.573 32.600 -0.472 0.000 1.745 207 M HN 0.333 nan 8.290 nan 0.000 0.600 208 W N 1.094 122.216 121.300 -0.296 0.000 2.703 208 W HA 0.428 5.088 4.660 -0.001 0.000 0.359 208 W C -1.721 174.489 176.519 -0.515 0.000 1.168 208 W CA -1.760 55.266 57.345 -0.533 0.000 1.177 208 W CB -0.663 28.391 29.460 -0.677 0.000 1.434 208 W HN -0.163 nan 8.180 nan 0.000 0.618 209 P HA -0.143 nan 4.420 nan 0.000 0.220 209 P C -0.206 177.018 177.300 -0.127 0.000 1.148 209 P CA 2.004 64.879 63.100 -0.376 0.000 0.803 209 P CB 0.436 31.783 31.700 -0.589 0.000 0.782 210 Y N -1.495 118.769 120.300 -0.060 0.000 2.955 210 Y HA 0.259 4.808 4.550 -0.001 0.000 0.330 210 Y C -0.826 175.316 175.900 0.402 0.000 1.480 210 Y CA -2.166 56.022 58.100 0.147 0.000 1.096 210 Y CB 0.387 38.973 38.460 0.210 0.000 1.828 210 Y HN -0.355 nan 8.280 nan 0.000 0.428 211 K N 1.406 122.013 120.400 0.345 0.000 2.138 211 K HA 0.516 4.835 4.320 -0.001 0.000 0.251 211 K C -1.615 175.180 176.600 0.325 0.000 1.015 211 K CA -0.162 56.259 56.287 0.224 0.000 0.917 211 K CB 1.349 33.813 32.500 -0.060 0.000 1.021 211 K HN 0.445 nan 8.250 nan 0.000 0.485 212 F N 0.452 120.486 119.950 0.139 0.000 2.588 212 F HA 0.384 4.910 4.527 -0.001 0.000 0.318 212 F C -1.396 174.417 175.800 0.022 0.000 1.155 212 F CA -0.727 57.275 58.000 0.003 0.000 0.967 212 F CB 2.108 41.125 39.000 0.028 0.000 1.236 212 F HN 0.501 nan 8.300 nan 0.000 0.455 213 K N 6.956 127.232 120.400 -0.207 0.000 2.324 213 K HA 0.689 5.009 4.320 -0.001 0.000 0.253 213 K C -1.303 175.273 176.600 -0.039 0.000 0.932 213 K CA -0.675 55.582 56.287 -0.050 0.000 0.799 213 K CB 2.616 35.052 32.500 -0.107 0.000 1.154 213 K HN 0.529 nan 8.250 nan 0.000 0.425 214 I N 2.521 123.162 120.570 0.118 0.000 2.465 214 I HA 0.376 4.545 4.170 -0.001 0.000 0.291 214 I C -0.608 175.571 176.117 0.102 0.000 1.014 214 I CA -0.771 60.636 61.300 0.177 0.000 1.093 214 I CB 1.794 39.947 38.000 0.256 0.000 1.267 214 I HN 0.357 nan 8.210 nan 0.000 0.431 215 K N 4.659 125.110 120.400 0.086 0.000 2.426 215 K HA 0.649 4.969 4.320 -0.001 0.000 0.251 215 K C -1.680 174.966 176.600 0.077 0.000 0.941 215 K CA -0.630 55.693 56.287 0.059 0.000 0.808 215 K CB 2.520 35.044 32.500 0.039 0.000 1.265 215 K HN 0.533 nan 8.250 nan 0.000 0.432 216 C N 2.394 121.740 119.300 0.078 0.000 2.316 216 C HA 0.666 5.125 4.460 -0.001 0.000 0.324 216 C C 0.019 175.063 174.990 0.089 0.000 1.226 216 C CA -0.880 58.224 59.018 0.144 0.000 1.450 216 C CB 0.099 27.945 27.740 0.177 0.000 2.123 216 C HN 0.801 nan 8.230 nan 0.000 0.454 217 A N 2.061 124.944 122.820 0.106 0.000 2.317 217 A HA 0.698 5.017 4.320 -0.001 0.000 0.327 217 A C 1.109 178.675 177.584 -0.031 0.000 1.178 217 A CA 0.044 52.106 52.037 0.043 0.000 0.817 217 A CB 0.728 19.768 19.000 0.067 0.000 1.189 217 A HN 1.076 nan 8.150 nan 0.000 0.489 218 G N -0.085 108.641 108.800 -0.124 0.000 2.572 218 G HA2 0.265 4.225 3.960 -0.001 0.000 0.216 218 G HA3 0.265 4.225 3.960 -0.001 0.000 0.216 218 G C 0.654 175.539 174.900 -0.025 0.000 1.133 218 G CA 1.268 46.202 45.100 -0.277 0.000 0.791 218 G HN 1.786 nan 8.290 nan 0.000 0.538 219 C N -4.361 114.993 119.300 0.091 0.000 3.295 219 C HA 0.623 5.083 4.460 -0.001 0.000 0.341 219 C C -2.490 172.589 174.990 0.147 0.000 1.418 219 C CA -1.299 57.829 59.018 0.183 0.000 1.240 219 C CB 1.324 29.213 27.740 0.248 0.000 1.562 219 C HN -0.027 nan 8.230 nan 0.000 0.457 220 P HA 0.027 nan 4.420 nan 0.000 0.234 220 P C 1.113 178.464 177.300 0.086 0.000 1.167 220 P CA 1.136 64.285 63.100 0.082 0.000 0.763 220 P CB -0.060 31.666 31.700 0.043 0.000 0.835 221 N N -0.044 118.728 118.700 0.121 0.000 2.272 221 N HA -0.149 4.590 4.740 -0.001 0.000 0.185 221 N C 0.255 175.822 175.510 0.095 0.000 1.014 221 N CA 1.190 54.311 53.050 0.119 0.000 0.870 221 N CB -0.839 37.749 38.487 0.169 0.000 0.975 221 N HN 0.084 nan 8.380 nan 0.000 0.433 222 D N -1.143 119.311 120.400 0.090 0.000 2.746 222 D HA -0.163 4.476 4.640 -0.001 0.000 0.241 222 D C -0.021 176.324 176.300 0.076 0.000 1.140 222 D CA 0.110 54.152 54.000 0.071 0.000 0.707 222 D CB -1.455 39.375 40.800 0.049 0.000 1.034 222 D HN 0.246 nan 8.370 nan 0.000 0.423 223 C N 0.196 119.550 119.300 0.091 0.000 2.539 223 C HA 0.103 4.562 4.460 -0.001 0.000 0.271 223 C C 2.214 177.274 174.990 0.116 0.000 1.412 223 C CA 0.469 59.546 59.018 0.098 0.000 1.729 223 C CB -1.221 26.582 27.740 0.105 0.000 1.739 223 C HN 0.566 nan 8.230 nan 0.000 0.570 224 V N -2.956 117.026 119.914 0.113 0.000 3.319 224 V HA 0.594 4.713 4.120 -0.001 0.000 0.317 224 V C 1.200 177.351 176.094 0.095 0.000 1.411 224 V CA 0.455 62.841 62.300 0.143 0.000 1.112 224 V CB -1.089 30.833 31.823 0.165 0.000 1.031 224 V HN 0.434 nan 8.190 nan 0.000 0.448 225 A N 1.391 124.249 122.820 0.065 0.000 2.822 225 A HA -0.249 4.070 4.320 -0.001 0.000 0.287 225 A C 1.905 179.501 177.584 0.021 0.000 1.479 225 A CA 1.241 53.300 52.037 0.037 0.000 0.779 225 A CB -2.210 16.809 19.000 0.032 0.000 1.022 225 A HN 1.723 nan 8.150 nan 0.000 0.532 226 S N 0.473 116.186 115.700 0.021 0.000 2.383 226 S HA -0.279 4.190 4.470 -0.001 0.000 0.229 226 S C 1.702 176.276 174.600 -0.043 0.000 1.030 226 S CA 1.495 59.693 58.200 -0.003 0.000 1.002 226 S CB -0.501 62.700 63.200 0.003 0.000 0.829 226 S HN 1.208 nan 8.310 nan 0.000 0.467 227 K N 1.323 121.701 120.400 -0.037 0.000 2.365 227 K HA 0.301 4.620 4.320 -0.001 0.000 0.199 227 K C 1.948 178.514 176.600 -0.057 0.000 1.045 227 K CA 0.926 57.177 56.287 -0.059 0.000 0.962 227 K CB -0.290 32.188 32.500 -0.037 0.000 0.759 227 K HN 0.418 nan 8.250 nan 0.000 0.469 228 A N 1.808 124.604 122.820 -0.041 0.000 2.063 228 A HA 0.080 4.400 4.320 -0.001 0.000 0.211 228 A C 1.209 178.756 177.584 -0.062 0.000 1.177 228 A CA 0.031 52.043 52.037 -0.041 0.000 0.759 228 A CB 0.138 19.125 19.000 -0.022 0.000 0.857 228 A HN 0.432 nan 8.150 nan 0.000 0.468 229 R N -0.019 120.444 120.500 -0.061 0.000 2.637 229 R HA 0.343 4.682 4.340 -0.001 0.000 0.446 229 R C -0.360 175.887 176.300 -0.088 0.000 1.024 229 R CA 0.301 56.358 56.100 -0.071 0.000 1.080 229 R CB -0.906 29.369 30.300 -0.040 0.000 1.421 229 R HN 0.205 nan 8.270 nan 0.000 0.593 230 S N -1.508 114.117 115.700 -0.124 0.000 2.546 230 S HA 0.390 4.859 4.470 -0.001 0.000 0.274 230 S C -0.471 173.966 174.600 -0.271 0.000 1.121 230 S CA -0.812 57.290 58.200 -0.164 0.000 0.887 230 S CB 2.026 65.175 63.200 -0.085 0.000 1.094 230 S HN 0.040 nan 8.310 nan 0.000 0.474 231 D N 0.292 120.432 120.400 -0.434 0.000 2.269 231 D HA 0.145 4.785 4.640 -0.001 0.000 0.208 231 D C -0.377 175.634 176.300 -0.483 0.000 0.963 231 D CA 1.160 54.781 54.000 -0.631 0.000 0.864 231 D CB 0.006 40.096 40.800 -1.183 0.000 0.936 231 D HN 0.485 nan 8.370 nan 0.000 0.505 232 F N 0.450 120.109 119.950 -0.485 0.000 2.949 232 F HA 0.511 5.037 4.527 -0.001 0.000 0.376 232 F C -1.212 174.485 175.800 -0.170 0.000 1.205 232 F CA -0.993 56.841 58.000 -0.277 0.000 1.155 232 F CB 0.947 39.895 39.000 -0.085 0.000 1.495 232 F HN -0.228 nan 8.300 nan 0.000 0.551 233 A N 6.937 129.580 122.820 -0.295 0.000 2.252 233 A HA 0.671 4.990 4.320 -0.001 0.000 0.309 233 A C -0.541 176.906 177.584 -0.229 0.000 1.285 233 A CA -0.464 51.465 52.037 -0.180 0.000 0.900 233 A CB 0.108 19.013 19.000 -0.159 0.000 1.157 233 A HN 0.658 nan 8.150 nan 0.000 0.536 234 I N 4.271 124.786 120.570 -0.092 0.000 2.307 234 I HA 0.292 4.462 4.170 -0.001 0.000 0.287 234 I C -0.682 175.476 176.117 0.068 0.000 1.054 234 I CA 0.123 61.371 61.300 -0.087 0.000 1.218 234 I CB 0.489 38.468 38.000 -0.036 0.000 1.398 234 I HN 0.487 nan 8.210 nan 0.000 0.475 235 I N 5.223 125.812 120.570 0.032 0.000 2.389 235 I HA 0.350 4.520 4.170 -0.001 0.000 0.288 235 I C 0.953 177.184 176.117 0.190 0.000 0.999 235 I CA -0.574 60.794 61.300 0.115 0.000 1.129 235 I CB 1.782 39.799 38.000 0.029 0.000 1.288 235 I HN 0.554 nan 8.210 nan 0.000 0.444 236 G N 3.603 112.609 108.800 0.343 0.000 2.484 236 G HA2 0.349 4.309 3.960 -0.001 0.000 0.235 236 G HA3 0.349 4.309 3.960 -0.001 0.000 0.235 236 G C -0.220 174.834 174.900 0.256 0.000 1.282 236 G CA 0.347 45.681 45.100 0.389 0.000 0.857 236 G HN 0.566 nan 8.290 nan 0.000 0.571 237 T N 0.713 115.439 114.554 0.287 0.000 2.731 237 T HA 0.667 5.017 4.350 -0.001 0.000 0.300 237 T C -1.785 173.188 174.700 0.456 0.000 1.283 237 T CA -0.533 61.702 62.100 0.224 0.000 1.005 237 T CB 0.828 69.708 68.868 0.020 0.000 1.420 237 T HN 0.990 nan 8.240 nan 0.000 0.503 238 W N 0.394 121.812 121.300 0.197 0.000 3.029 238 W HA 0.794 5.454 4.660 -0.001 0.000 0.339 238 W C -0.100 176.456 176.519 0.063 0.000 1.198 238 W CA -0.896 56.551 57.345 0.171 0.000 1.148 238 W CB 1.056 30.573 29.460 0.095 0.000 1.451 238 W HN 0.560 nan 8.180 nan 0.000 0.564 239 K N -0.088 120.391 120.400 0.133 0.000 2.425 239 K HA 0.032 4.351 4.320 -0.001 0.000 0.201 239 K C 0.011 176.630 176.600 0.032 0.000 1.128 239 K CA 0.181 56.398 56.287 -0.117 0.000 1.000 239 K CB 0.336 32.596 32.500 -0.400 0.000 0.961 239 K HN 0.560 nan 8.250 nan 0.000 0.555 240 D N 0.021 120.552 120.400 0.218 0.000 2.589 240 D HA 0.091 4.731 4.640 -0.001 0.000 0.268 240 D C -0.254 176.204 176.300 0.264 0.000 1.182 240 D CA -0.482 53.620 54.000 0.170 0.000 1.087 240 D CB -0.064 40.796 40.800 0.101 0.000 1.186 240 D HN -0.287 nan 8.370 nan 0.000 0.620 241 D N -0.308 120.176 120.400 0.140 0.000 2.389 241 D HA 0.227 4.866 4.640 -0.001 0.000 0.247 241 D C 0.252 176.574 176.300 0.037 0.000 1.128 241 D CA -0.154 53.915 54.000 0.115 0.000 0.884 241 D CB 0.478 41.311 40.800 0.056 0.000 1.194 241 D HN 0.266 nan 8.370 nan 0.000 0.441 242 I N 2.010 122.612 120.570 0.053 0.000 2.826 242 I HA -0.162 4.007 4.170 -0.001 0.000 0.295 242 I C 1.096 177.152 176.117 -0.101 0.000 1.213 242 I CA 0.694 61.924 61.300 -0.117 0.000 1.436 242 I CB 0.268 38.253 38.000 -0.024 0.000 1.348 242 I HN 0.002 nan 8.210 nan 0.000 0.570 243 K N 5.407 125.714 120.400 -0.155 0.000 2.297 243 K HA 0.411 4.731 4.320 -0.001 0.000 0.286 243 K C -1.021 175.542 176.600 -0.060 0.000 1.053 243 K CA -0.331 55.903 56.287 -0.088 0.000 0.940 243 K CB 1.130 33.574 32.500 -0.093 0.000 1.019 243 K HN 0.302 nan 8.250 nan 0.000 0.475 244 V N 3.143 123.043 119.914 -0.023 0.000 2.444 244 V HA 0.093 4.213 4.120 -0.001 0.000 0.294 244 V C -0.652 175.451 176.094 0.014 0.000 1.022 244 V CA -0.916 61.382 62.300 -0.004 0.000 0.850 244 V CB 1.551 33.383 31.823 0.015 0.000 0.992 244 V HN 0.707 nan 8.190 nan 0.000 0.426 245 D N 4.119 124.532 120.400 0.022 0.000 2.396 245 D HA 0.224 4.864 4.640 -0.001 0.000 0.225 245 D C 0.972 177.300 176.300 0.046 0.000 1.121 245 D CA -0.258 53.761 54.000 0.031 0.000 0.853 245 D CB 1.655 42.472 40.800 0.030 0.000 1.043 245 D HN 0.423 nan 8.370 nan 0.000 0.500 246 Q N 2.834 122.668 119.800 0.057 0.000 2.079 246 Q HA -0.128 4.212 4.340 -0.001 0.000 0.200 246 Q C 1.354 177.403 176.000 0.083 0.000 0.974 246 Q CA 1.123 56.978 55.803 0.088 0.000 0.840 246 Q CB 0.136 28.933 28.738 0.099 0.000 0.898 246 Q HN 0.694 nan 8.270 nan 0.000 0.430 247 E N 0.601 120.835 120.200 0.057 0.000 2.085 247 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 247 E C 1.873 178.485 176.600 0.020 0.000 0.994 247 E CA 1.109 57.535 56.400 0.043 0.000 0.801 247 E CB -0.045 29.671 29.700 0.027 0.000 0.743 247 E HN 0.315 nan 8.360 nan 0.000 0.453 248 A N 0.956 123.782 122.820 0.011 0.000 1.929 248 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 248 A C 2.509 180.094 177.584 0.001 0.000 1.176 248 A CA 0.830 52.849 52.037 -0.030 0.000 0.628 248 A CB -0.466 18.535 19.000 0.001 0.000 0.816 248 A HN 0.091 nan 8.150 nan 0.000 0.444 249 V N 0.608 120.551 119.914 0.047 0.000 2.287 249 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 249 V C 2.436 178.441 176.094 -0.149 0.000 1.053 249 V CA 2.331 64.604 62.300 -0.045 0.000 1.027 249 V CB -0.707 31.021 31.823 -0.158 0.000 0.646 249 V HN 0.530 nan 8.190 nan 0.000 0.447 250 K N -0.192 120.206 120.400 -0.003 0.000 2.103 250 K HA -0.273 4.046 4.320 -0.001 0.000 0.207 250 K C 2.187 178.808 176.600 0.034 0.000 1.048 250 K CA 1.817 58.160 56.287 0.094 0.000 0.930 250 K CB -0.203 32.394 32.500 0.161 0.000 0.716 250 K HN 0.443 nan 8.250 nan 0.000 0.444 251 E N 0.627 120.817 120.200 -0.018 0.000 2.051 251 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 251 E C 1.746 178.325 176.600 -0.034 0.000 0.991 251 E CA 1.453 57.832 56.400 -0.035 0.000 0.799 251 E CB -0.291 29.341 29.700 -0.113 0.000 0.748 251 E HN 0.271 nan 8.360 nan 0.000 0.449 252 Y N 0.208 120.456 120.300 -0.086 0.000 2.151 252 Y HA -0.157 4.393 4.550 -0.001 0.000 0.284 252 Y C 2.344 177.904 175.900 -0.567 0.000 1.166 252 Y CA 1.401 59.289 58.100 -0.353 0.000 1.163 252 Y CB -0.916 37.297 38.460 -0.410 0.000 0.974 252 Y HN 0.193 nan 8.280 nan 0.000 0.511 253 A N -0.487 122.205 122.820 -0.212 0.000 2.067 253 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 253 A C 2.388 179.960 177.584 -0.021 0.000 1.158 253 A CA 1.514 53.451 52.037 -0.167 0.000 0.661 253 A CB -1.029 17.978 19.000 0.012 0.000 0.801 253 A HN 0.499 nan 8.150 nan 0.000 0.452 254 S N -0.770 114.957 115.700 0.044 0.000 2.440 254 S HA -0.161 4.309 4.470 -0.001 0.000 0.238 254 S C 1.577 176.301 174.600 0.206 0.000 1.010 254 S CA 1.271 59.553 58.200 0.137 0.000 0.972 254 S CB -0.596 62.706 63.200 0.169 0.000 0.774 254 S HN 1.033 nan 8.310 nan 0.000 0.501 255 W N -0.746 120.585 121.300 0.051 0.000 2.977 255 W HA 0.498 5.158 4.660 -0.001 0.000 0.236 255 W C 0.207 176.757 176.519 0.053 0.000 1.053 255 W CA -0.648 56.726 57.345 0.048 0.000 1.375 255 W CB 0.037 29.520 29.460 0.038 0.000 0.814 255 W HN 0.163 nan 8.180 nan 0.000 0.713 256 M N 3.690 122.808 119.600 -0.804 0.000 2.209 256 M HA 0.197 4.676 4.480 -0.001 0.000 0.355 256 M C -0.359 175.723 176.300 -0.363 0.000 1.171 256 M CA -0.090 54.704 55.300 -0.844 0.000 1.069 256 M CB 1.128 32.950 32.600 -1.296 0.000 1.622 256 M HN -0.232 nan 8.290 nan 0.000 0.459 257 D N 5.276 125.559 120.400 -0.195 0.000 2.498 257 D HA 0.105 4.745 4.640 -0.001 0.000 0.229 257 D C 0.991 177.216 176.300 -0.124 0.000 1.188 257 D CA 0.222 54.167 54.000 -0.091 0.000 1.028 257 D CB -0.099 40.688 40.800 -0.022 0.000 1.087 257 D HN 0.656 nan 8.370 nan 0.000 0.510 258 I N 1.784 122.255 120.570 -0.165 0.000 2.315 258 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 258 I C 2.149 178.238 176.117 -0.047 0.000 1.117 258 I CA 0.588 61.761 61.300 -0.211 0.000 1.404 258 I CB 0.039 37.765 38.000 -0.457 0.000 1.071 258 I HN 0.312 nan 8.210 nan 0.000 0.419 259 E N 1.780 122.014 120.200 0.055 0.000 2.038 259 E HA -0.242 4.107 4.350 -0.001 0.000 0.195 259 E C 1.842 178.467 176.600 0.042 0.000 1.000 259 E CA 1.818 58.269 56.400 0.084 0.000 0.803 259 E CB -0.104 29.654 29.700 0.098 0.000 0.750 259 E HN 0.374 nan 8.360 nan 0.000 0.448 260 N N -0.261 118.454 118.700 0.024 0.000 2.395 260 N HA -0.030 4.710 4.740 -0.001 0.000 0.175 260 N C 1.098 176.623 175.510 0.024 0.000 1.029 260 N CA 0.840 53.903 53.050 0.022 0.000 0.897 260 N CB 0.151 38.651 38.487 0.020 0.000 0.991 260 N HN 0.350 nan 8.380 nan 0.000 0.441 261 E N -0.174 120.034 120.200 0.013 0.000 2.452 261 E HA 0.095 4.445 4.350 -0.001 0.000 0.197 261 E C 1.099 177.774 176.600 0.125 0.000 1.022 261 E CA 0.111 56.538 56.400 0.046 0.000 0.890 261 E CB 0.903 30.595 29.700 -0.013 0.000 0.918 261 E HN 0.034 nan 8.360 nan 0.000 0.496 262 V N -0.625 119.320 119.914 0.051 0.000 3.449 262 V HA -0.063 4.056 4.120 -0.001 0.000 0.208 262 V C 1.943 178.089 176.094 0.086 0.000 1.269 262 V CA 0.178 62.516 62.300 0.063 0.000 1.301 262 V CB 0.062 31.818 31.823 -0.111 0.000 1.306 262 V HN -0.020 nan 8.190 nan 0.000 0.531 263 V N 0.708 120.651 119.914 0.047 0.000 2.255 263 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 263 V C 2.262 178.384 176.094 0.046 0.000 1.051 263 V CA 2.402 64.737 62.300 0.059 0.000 1.018 263 V CB -0.794 31.078 31.823 0.082 0.000 0.641 263 V HN 0.497 nan 8.190 nan 0.000 0.445 264 K N -0.478 119.944 120.400 0.035 0.000 2.439 264 K HA 0.100 4.419 4.320 -0.001 0.000 0.197 264 K C 1.665 178.260 176.600 -0.009 0.000 1.041 264 K CA 0.675 56.970 56.287 0.015 0.000 0.970 264 K CB -0.033 32.474 32.500 0.012 0.000 0.773 264 K HN 0.418 nan 8.250 nan 0.000 0.479 265 L N -0.019 121.196 121.223 -0.012 0.000 2.616 265 L HA 0.109 4.448 4.340 -0.001 0.000 0.229 265 L C 0.878 177.681 176.870 -0.111 0.000 1.110 265 L CA -0.552 54.223 54.840 -0.109 0.000 0.884 265 L CB 0.340 42.247 42.059 -0.255 0.000 1.115 265 L HN 0.135 nan 8.230 nan 0.000 0.481 266 C N 3.357 122.657 119.300 0.000 0.000 2.590 266 C HA 0.073 4.533 4.460 -0.001 0.000 0.411 266 C C 0.036 175.020 174.990 -0.011 0.000 1.420 266 C CA -1.173 57.857 59.018 0.020 0.000 1.643 266 C CB 0.316 28.084 27.740 0.046 0.000 2.528 266 C HN 0.234 nan 8.230 nan 0.000 0.606 267 P HA -0.054 nan 4.420 nan 0.000 0.220 267 P C 1.014 178.306 177.300 -0.013 0.000 1.148 267 P CA 2.118 65.204 63.100 -0.023 0.000 0.803 267 P CB -0.146 31.540 31.700 -0.024 0.000 0.782 268 T N -6.211 108.341 114.554 -0.004 0.000 3.084 268 T HA 0.444 4.793 4.350 -0.001 0.000 0.270 268 T C 1.278 175.981 174.700 0.004 0.000 1.008 268 T CA 0.310 62.409 62.100 -0.003 0.000 0.900 268 T CB -0.616 68.250 68.868 -0.004 0.000 1.084 268 T HN 0.203 nan 8.240 nan 0.000 0.538 269 G N 1.176 109.982 108.800 0.010 0.000 2.249 269 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.273 269 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.273 269 G C 0.993 175.906 174.900 0.022 0.000 1.036 269 G CA 0.067 45.177 45.100 0.016 0.000 0.824 269 G HN 1.079 nan 8.290 nan 0.000 0.504 270 A N -0.912 121.924 122.820 0.027 0.000 2.014 270 A HA 0.505 4.824 4.320 -0.001 0.000 0.218 270 A C 1.274 178.883 177.584 0.042 0.000 1.163 270 A CA 1.381 53.437 52.037 0.032 0.000 0.652 270 A CB 0.209 19.230 19.000 0.035 0.000 0.808 270 A HN 1.399 nan 8.150 nan 0.000 0.449 271 I N 0.057 120.656 120.570 0.048 0.000 2.406 271 I HA 0.413 4.582 4.170 -0.001 0.000 0.290 271 I C -1.123 175.038 176.117 0.074 0.000 0.999 271 I CA -0.680 60.655 61.300 0.058 0.000 1.124 271 I CB 1.338 39.367 38.000 0.048 0.000 1.289 271 I HN 0.019 nan 8.210 nan 0.000 0.441 272 K N 7.632 128.091 120.400 0.097 0.000 2.375 272 K HA 0.412 4.732 4.320 -0.001 0.000 0.249 272 K C -1.787 174.947 176.600 0.224 0.000 0.942 272 K CA -0.780 55.580 56.287 0.121 0.000 0.806 272 K CB 2.712 35.254 32.500 0.069 0.000 1.227 272 K HN 0.629 nan 8.250 nan 0.000 0.430 273 W N 4.693 125.985 121.300 -0.013 0.000 2.830 273 W HA 0.120 4.780 4.660 0.000 0.000 0.335 273 W C -0.922 175.589 176.519 -0.012 0.000 1.043 273 W CA -0.557 56.779 57.345 -0.015 0.000 1.239 273 W CB 1.437 30.881 29.460 -0.026 0.000 1.378 273 W HN 0.789 nan 8.180 nan 0.000 0.456 274 D N 2.610 122.574 120.400 -0.727 0.000 2.431 274 D HA 0.220 4.859 4.640 -0.001 0.000 0.213 274 D C 1.422 177.177 176.300 -0.910 0.000 1.130 274 D CA 0.417 54.036 54.000 -0.635 0.000 0.834 274 D CB 0.391 40.981 40.800 -0.350 0.000 0.985 274 D HN 0.747 nan 8.370 nan 0.000 0.504 275 G N 0.663 108.338 108.800 -1.875 0.000 2.234 275 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.235 275 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.235 275 G C 1.148 175.551 174.900 -0.829 0.000 0.997 275 G CA 0.458 44.895 45.100 -1.104 0.000 0.623 275 G HN 0.444 nan 8.290 nan 0.000 0.514 276 K N -0.321 119.548 120.400 -0.885 0.000 2.380 276 K HA 0.318 4.638 4.320 -0.001 0.000 0.200 276 K C 0.578 177.063 176.600 -0.191 0.000 1.201 276 K CA 0.504 56.576 56.287 -0.358 0.000 0.916 276 K CB 0.956 33.331 32.500 -0.208 0.000 1.187 276 K HN 0.311 nan 8.250 nan 0.000 0.498 277 E N 1.175 121.209 120.200 -0.276 0.000 2.275 277 E HA 0.220 4.569 4.350 -0.001 0.000 0.270 277 E C -1.778 174.979 176.600 0.261 0.000 0.882 277 E CA -0.615 55.839 56.400 0.091 0.000 0.758 277 E CB 1.676 31.391 29.700 0.026 0.000 1.195 277 E HN -0.062 nan 8.360 nan 0.000 0.419 278 L N 3.755 125.273 121.223 0.492 0.000 2.290 278 L HA 0.399 4.738 4.340 -0.001 0.000 0.284 278 L C -0.912 176.072 176.870 0.190 0.000 1.078 278 L CA 0.454 55.540 54.840 0.409 0.000 0.815 278 L CB 1.321 43.533 42.059 0.254 0.000 1.162 278 L HN 0.503 nan 8.230 nan 0.000 0.435 279 T N 6.375 121.017 114.554 0.147 0.000 2.807 279 T HA 0.600 4.950 4.350 -0.001 0.000 0.279 279 T C -0.368 174.376 174.700 0.074 0.000 0.993 279 T CA -0.233 61.919 62.100 0.087 0.000 0.970 279 T CB 1.041 69.946 68.868 0.061 0.000 0.950 279 T HN 0.382 nan 8.240 nan 0.000 0.441 280 I N 2.481 123.086 120.570 0.059 0.000 2.436 280 I HA 0.280 4.449 4.170 -0.001 0.000 0.289 280 I C -0.405 175.742 176.117 0.050 0.000 1.010 280 I CA -0.860 60.473 61.300 0.055 0.000 1.098 280 I CB 1.779 39.813 38.000 0.057 0.000 1.266 280 I HN 0.500 nan 8.210 nan 0.000 0.434 281 D N 6.141 126.568 120.400 0.044 0.000 2.453 281 D HA 0.100 4.740 4.640 -0.001 0.000 0.223 281 D C 0.752 177.076 176.300 0.040 0.000 1.183 281 D CA 0.088 54.109 54.000 0.035 0.000 0.933 281 D CB 0.416 41.231 40.800 0.025 0.000 1.038 281 D HN 0.400 nan 8.370 nan 0.000 0.513 282 N N 2.721 121.451 118.700 0.050 0.000 2.453 282 N HA -0.085 4.654 4.740 -0.001 0.000 0.183 282 N C 1.352 176.881 175.510 0.031 0.000 1.041 282 N CA 0.365 53.454 53.050 0.065 0.000 0.900 282 N CB 0.262 38.808 38.487 0.099 0.000 0.961 282 N HN 0.430 nan 8.380 nan 0.000 0.443 283 R N 0.794 121.304 120.500 0.016 0.000 2.189 283 R HA -0.007 4.333 4.340 -0.001 0.000 0.223 283 R C 1.265 177.560 176.300 -0.008 0.000 1.092 283 R CA 0.736 56.834 56.100 -0.003 0.000 0.989 283 R CB 0.180 30.478 30.300 -0.003 0.000 0.876 283 R HN 0.204 nan 8.270 nan 0.000 0.457 284 E N -0.218 119.984 120.200 0.002 0.000 2.364 284 E HA -0.026 4.324 4.350 -0.001 0.000 0.196 284 E C 0.409 177.007 176.600 -0.003 0.000 0.990 284 E CA 0.029 56.428 56.400 -0.001 0.000 0.886 284 E CB 0.044 29.749 29.700 0.007 0.000 0.866 284 E HN 0.132 nan 8.360 nan 0.000 0.493 285 C N 1.864 121.168 119.300 0.007 0.000 2.653 285 C HA 0.119 4.579 4.460 -0.001 0.000 0.421 285 C C 1.794 176.758 174.990 -0.043 0.000 1.334 285 C CA -0.161 58.863 59.018 0.009 0.000 1.885 285 C CB -0.165 27.611 27.740 0.059 0.000 2.645 285 C HN 0.216 nan 8.230 nan 0.000 0.601 286 V N 3.041 122.923 119.914 -0.053 0.000 3.319 286 V HA 0.452 4.572 4.120 -0.001 0.000 0.317 286 V C 0.817 176.818 176.094 -0.155 0.000 1.411 286 V CA 0.042 62.284 62.300 -0.097 0.000 1.112 286 V CB -1.198 30.587 31.823 -0.062 0.000 1.031 286 V HN 1.053 nan 8.190 nan 0.000 0.448 287 R N -0.367 120.038 120.500 -0.159 0.000 3.423 287 R HA -0.202 4.137 4.340 -0.001 0.000 0.271 287 R C 1.238 177.477 176.300 -0.102 0.000 1.093 287 R CA 0.731 56.669 56.100 -0.270 0.000 0.730 287 R CB -2.734 27.023 30.300 -0.905 0.000 1.190 287 R HN 0.925 nan 8.270 nan 0.000 0.437 288 C N -1.575 117.722 119.300 -0.004 0.000 2.472 288 C HA 0.134 4.593 4.460 -0.001 0.000 0.278 288 C C 1.737 176.770 174.990 0.071 0.000 1.447 288 C CA 0.439 59.472 59.018 0.024 0.000 1.773 288 C CB 0.027 27.783 27.740 0.027 0.000 1.793 288 C HN 0.733 nan 8.230 nan 0.000 0.544 289 M N -0.822 118.841 119.600 0.105 0.000 2.983 289 M HA -0.234 4.245 4.480 -0.001 0.000 0.203 289 M C 1.009 177.312 176.300 0.004 0.000 0.601 289 M CA 1.834 57.169 55.300 0.058 0.000 0.778 289 M CB -2.585 30.034 32.600 0.031 0.000 2.782 289 M HN 0.757 nan 8.290 nan 0.000 0.290 290 H N 0.909 119.966 119.070 -0.022 0.000 2.319 290 H HA -0.145 4.410 4.556 -0.001 0.000 0.297 290 H C 2.219 177.506 175.328 -0.069 0.000 1.097 290 H CA 3.448 59.477 56.048 -0.033 0.000 1.285 290 H CB -0.166 29.583 29.762 -0.021 0.000 1.368 290 H HN 0.768 nan 8.280 nan 0.000 0.495 291 C N -0.478 118.733 119.300 -0.148 0.000 2.425 291 C HA -0.010 4.449 4.460 -0.001 0.000 0.277 291 C C 2.738 177.558 174.990 -0.284 0.000 1.280 291 C CA 0.661 59.535 59.018 -0.241 0.000 1.744 291 C CB -1.295 26.383 27.740 -0.104 0.000 1.989 291 C HN 0.600 nan 8.230 nan 0.000 0.491 292 I N 2.175 122.588 120.570 -0.262 0.000 2.252 292 I HA -0.132 4.037 4.170 -0.001 0.000 0.245 292 I C 2.348 178.265 176.117 -0.334 0.000 1.102 292 I CA 1.448 62.535 61.300 -0.355 0.000 1.385 292 I CB -0.588 37.091 38.000 -0.536 0.000 1.064 292 I HN 0.366 nan 8.210 nan 0.000 0.414 293 N N 1.026 119.552 118.700 -0.290 0.000 2.120 293 N HA -0.160 4.580 4.740 -0.001 0.000 0.188 293 N C 1.768 177.239 175.510 -0.064 0.000 1.024 293 N CA 1.118 54.153 53.050 -0.025 0.000 0.852 293 N CB -0.249 38.242 38.487 0.006 0.000 1.003 293 N HN 0.255 nan 8.380 nan 0.000 0.424 294 K N 0.314 120.542 120.400 -0.286 0.000 2.097 294 K HA 0.085 4.404 4.320 -0.001 0.000 0.205 294 K C 0.700 177.044 176.600 -0.427 0.000 1.050 294 K CA 0.766 56.842 56.287 -0.353 0.000 0.938 294 K CB 0.069 32.261 32.500 -0.513 0.000 0.718 294 K HN 0.279 nan 8.250 nan 0.000 0.442 295 M N 1.275 120.613 119.600 -0.436 0.000 2.952 295 M HA 0.130 4.610 4.480 -0.001 0.000 0.259 295 M C -2.002 174.237 176.300 -0.103 0.000 1.306 295 M CA -1.195 53.712 55.300 -0.654 0.000 0.626 295 M CB 1.768 33.863 32.600 -0.842 0.000 1.423 295 M HN -0.199 nan 8.290 nan 0.000 0.459 296 P HA -0.097 nan 4.420 nan 0.000 0.226 296 P C 0.580 178.025 177.300 0.242 0.000 1.153 296 P CA 1.147 64.402 63.100 0.258 0.000 0.777 296 P CB 0.104 32.013 31.700 0.348 0.000 0.794 297 K N -0.613 119.987 120.400 0.334 0.000 2.418 297 K HA 0.169 4.488 4.320 -0.001 0.000 0.195 297 K C 1.843 178.559 176.600 0.193 0.000 1.035 297 K CA 0.849 57.270 56.287 0.223 0.000 1.003 297 K CB 0.068 32.641 32.500 0.122 0.000 0.793 297 K HN 0.077 nan 8.250 nan 0.000 0.494 298 A N 0.062 123.037 122.820 0.259 0.000 2.074 298 A HA 0.215 4.535 4.320 -0.001 0.000 0.200 298 A C 0.080 177.690 177.584 0.044 0.000 1.335 298 A CA 0.050 52.178 52.037 0.151 0.000 0.922 298 A CB 0.567 19.697 19.000 0.217 0.000 0.972 298 A HN 0.038 nan 8.150 nan 0.000 0.475 299 L N 0.822 122.048 121.223 0.004 0.000 2.365 299 L HA 0.526 4.866 4.340 -0.001 0.000 0.273 299 L C -0.479 176.325 176.870 -0.109 0.000 1.000 299 L CA -0.131 54.664 54.840 -0.075 0.000 0.819 299 L CB 1.867 43.849 42.059 -0.129 0.000 1.284 299 L HN 0.166 nan 8.230 nan 0.000 0.418 300 K N 3.259 123.558 120.400 -0.167 0.000 2.435 300 K HA 0.629 4.948 4.320 -0.001 0.000 0.251 300 K C -2.644 173.672 176.600 -0.474 0.000 0.954 300 K CA -1.919 54.230 56.287 -0.229 0.000 0.820 300 K CB 1.864 34.285 32.500 -0.131 0.000 1.292 300 K HN 0.212 nan 8.250 nan 0.000 0.436 301 P HA -0.048 nan 4.420 nan 0.000 0.268 301 P C 0.001 176.767 177.300 -0.890 0.000 1.208 301 P CA 0.051 62.379 63.100 -1.286 0.000 0.777 301 P CB 0.427 31.587 31.700 -0.899 0.000 0.875 302 G N 1.328 109.405 108.800 -1.204 0.000 2.716 302 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.251 302 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.251 302 G C 0.469 175.302 174.900 -0.112 0.000 1.224 302 G CA -0.238 44.624 45.100 -0.396 0.000 0.891 302 G HN 0.399 nan 8.290 nan 0.000 0.561 303 D N -0.991 119.407 120.400 -0.003 0.000 2.289 303 D HA -0.032 4.608 4.640 -0.001 0.000 0.207 303 D C 0.949 177.315 176.300 0.110 0.000 0.966 303 D CA 0.640 54.667 54.000 0.044 0.000 0.868 303 D CB 0.378 41.196 40.800 0.030 0.000 0.943 303 D HN 0.612 nan 8.370 nan 0.000 0.514 304 E N 1.555 121.846 120.200 0.151 0.000 1.986 304 E HA 0.186 4.536 4.350 -0.001 0.000 0.264 304 E C -0.470 176.317 176.600 0.313 0.000 1.023 304 E CA -0.389 56.116 56.400 0.176 0.000 0.834 304 E CB 0.299 30.051 29.700 0.087 0.000 1.111 304 E HN -0.021 nan 8.360 nan 0.000 0.417 305 R N 2.031 122.742 120.500 0.351 0.000 2.720 305 R HA 0.769 5.109 4.340 -0.001 0.000 0.272 305 R C 0.176 176.733 176.300 0.429 0.000 0.991 305 R CA -0.465 55.892 56.100 0.429 0.000 1.010 305 R CB 2.049 32.536 30.300 0.312 0.000 1.141 305 R HN 0.549 nan 8.270 nan 0.000 0.494 306 G N -0.454 108.515 108.800 0.282 0.000 2.529 306 G HA2 0.575 4.534 3.960 -0.001 0.000 0.238 306 G HA3 0.575 4.534 3.960 -0.001 0.000 0.238 306 G C -1.907 172.858 174.900 -0.224 0.000 1.207 306 G CA -0.008 44.919 45.100 -0.290 0.000 0.928 306 G HN 0.707 nan 8.290 nan 0.000 0.495 307 A N -1.231 121.270 122.820 -0.531 0.000 2.556 307 A HA 0.846 5.166 4.320 -0.001 0.000 0.294 307 A C -0.574 176.852 177.584 -0.264 0.000 1.091 307 A CA -0.227 51.652 52.037 -0.264 0.000 0.704 307 A CB 1.447 20.236 19.000 -0.351 0.000 1.300 307 A HN 0.969 nan 8.150 nan 0.000 0.406 308 T N 1.421 115.903 114.554 -0.120 0.000 2.837 308 T HA 0.565 4.914 4.350 -0.001 0.000 0.285 308 T C -0.236 174.347 174.700 -0.194 0.000 0.984 308 T CA 0.137 62.166 62.100 -0.118 0.000 1.049 308 T CB 0.350 69.181 68.868 -0.061 0.000 0.947 308 T HN 0.392 nan 8.240 nan 0.000 0.472 309 I N 3.733 124.149 120.570 -0.257 0.000 2.339 309 I HA 0.314 4.484 4.170 -0.001 0.000 0.290 309 I C -0.899 174.987 176.117 -0.385 0.000 0.994 309 I CA -0.880 60.162 61.300 -0.430 0.000 1.191 309 I CB 1.208 38.835 38.000 -0.622 0.000 1.343 309 I HN 0.192 nan 8.210 nan 0.000 0.458 310 L N 7.258 128.241 121.223 -0.400 0.000 2.295 310 L HA 0.505 4.845 4.340 -0.001 0.000 0.285 310 L C -0.383 176.176 176.870 -0.518 0.000 1.035 310 L CA -0.395 54.226 54.840 -0.366 0.000 0.806 310 L CB 1.400 43.319 42.059 -0.233 0.000 1.214 310 L HN 0.414 nan 8.230 nan 0.000 0.426 311 I N 1.673 121.829 120.570 -0.690 0.000 2.493 311 I HA 0.708 4.877 4.170 -0.001 0.000 0.298 311 I C 0.829 176.298 176.117 -1.080 0.000 0.998 311 I CA 0.577 61.377 61.300 -0.834 0.000 1.137 311 I CB 1.775 39.239 38.000 -0.893 0.000 1.310 311 I HN 0.693 nan 8.210 nan 0.000 0.445 312 G N 3.983 112.290 108.800 -0.821 0.000 2.213 312 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.226 312 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.226 312 G C 0.670 175.303 174.900 -0.445 0.000 0.992 312 G CA -0.209 44.435 45.100 -0.761 0.000 0.632 312 G HN 1.170 nan 8.290 nan 0.000 0.511 313 G N 0.864 109.447 108.800 -0.360 0.000 2.353 313 G HA2 0.544 4.503 3.960 -0.001 0.000 0.239 313 G HA3 0.544 4.503 3.960 -0.001 0.000 0.239 313 G C 0.113 174.875 174.900 -0.231 0.000 1.295 313 G CA 1.172 46.142 45.100 -0.216 0.000 0.884 313 G HN 1.455 nan 8.290 nan 0.000 0.537 314 K N 0.417 120.718 120.400 -0.165 0.000 2.660 314 K HA 0.652 4.971 4.320 -0.001 0.000 0.285 314 K C -0.223 176.309 176.600 -0.114 0.000 0.997 314 K CA -0.773 55.413 56.287 -0.169 0.000 0.861 314 K CB 0.616 32.985 32.500 -0.218 0.000 1.469 314 K HN 0.746 nan 8.250 nan 0.000 0.395 315 A N 1.100 123.858 122.820 -0.103 0.000 2.364 315 A HA 0.319 4.638 4.320 -0.001 0.000 0.258 315 A C -1.640 175.871 177.584 -0.122 0.000 1.131 315 A CA -0.861 51.120 52.037 -0.094 0.000 0.800 315 A CB -0.748 18.215 19.000 -0.061 0.000 1.086 315 A HN 0.685 nan 8.150 nan 0.000 0.508 316 P HA -0.042 nan 4.420 nan 0.000 0.216 316 P C -0.110 177.038 177.300 -0.254 0.000 1.153 316 P CA 0.930 63.834 63.100 -0.327 0.000 0.848 316 P CB -0.064 31.272 31.700 -0.608 0.000 0.787 317 F N -1.483 118.498 119.950 0.052 0.000 2.429 317 F HA 0.038 4.564 4.527 -0.001 0.000 0.348 317 F C 1.772 177.626 175.800 0.091 0.000 1.109 317 F CA -0.148 57.898 58.000 0.077 0.000 1.232 317 F CB 0.078 39.131 39.000 0.088 0.000 1.157 317 F HN -0.334 nan 8.300 nan 0.000 0.564 318 V N 1.295 121.390 119.914 0.303 0.000 2.825 318 V HA -0.063 4.057 4.120 -0.001 0.000 0.246 318 V C 1.372 177.610 176.094 0.240 0.000 1.068 318 V CA 1.261 63.758 62.300 0.328 0.000 1.088 318 V CB -0.391 31.568 31.823 0.226 0.000 0.733 318 V HN 0.742 nan 8.190 nan 0.000 0.468 319 E N 0.411 120.736 120.200 0.209 0.000 2.465 319 E HA 0.429 4.779 4.350 -0.001 0.000 0.191 319 E C 0.781 177.562 176.600 0.302 0.000 1.053 319 E CA 0.520 57.084 56.400 0.273 0.000 0.869 319 E CB 0.495 30.434 29.700 0.399 0.000 0.977 319 E HN 0.561 nan 8.360 nan 0.000 0.483 320 G N 0.956 109.857 108.800 0.168 0.000 2.465 320 G HA2 0.138 4.097 3.960 -0.001 0.000 0.681 320 G HA3 0.138 4.097 3.960 -0.001 0.000 0.681 320 G C -0.679 174.272 174.900 0.086 0.000 1.340 320 G CA -0.674 44.498 45.100 0.120 0.000 0.884 320 G HN 0.223 nan 8.290 nan 0.000 0.650 321 A N -0.263 122.566 122.820 0.015 0.000 2.386 321 A HA 0.758 5.078 4.320 -0.001 0.000 0.248 321 A C 0.390 178.013 177.584 0.065 0.000 1.082 321 A CA 0.213 52.244 52.037 -0.010 0.000 0.789 321 A CB 0.988 19.961 19.000 -0.045 0.000 1.025 321 A HN 1.928 nan 8.150 nan 0.000 0.490 322 V N 2.913 122.846 119.914 0.032 0.000 2.577 322 V HA 0.290 4.410 4.120 -0.001 0.000 0.303 322 V C -0.363 175.762 176.094 0.052 0.000 1.042 322 V CA -0.191 62.167 62.300 0.096 0.000 0.872 322 V CB 1.566 33.424 31.823 0.059 0.000 0.998 322 V HN 0.746 nan 8.190 nan 0.000 0.423 323 I N 3.918 124.542 120.570 0.091 0.000 2.371 323 I HA 0.414 4.583 4.170 -0.001 0.000 0.290 323 I C 1.279 177.467 176.117 0.119 0.000 1.028 323 I CA 0.097 61.433 61.300 0.061 0.000 1.345 323 I CB 1.234 39.266 38.000 0.053 0.000 1.407 323 I HN 0.760 nan 8.210 nan 0.000 0.501 324 G N 5.700 114.506 108.800 0.009 0.000 2.554 324 G HA2 0.147 4.107 3.960 -0.001 0.000 0.238 324 G HA3 0.147 4.107 3.960 -0.001 0.000 0.238 324 G C -0.960 173.968 174.900 0.046 0.000 1.259 324 G CA -0.347 44.702 45.100 -0.085 0.000 0.843 324 G HN 0.794 nan 8.290 nan 0.000 0.582 325 W N 0.508 121.757 121.300 -0.085 0.000 2.736 325 W HA 0.619 5.278 4.660 -0.001 0.000 0.355 325 W C -0.611 175.865 176.519 -0.071 0.000 1.102 325 W CA -1.581 55.731 57.345 -0.055 0.000 1.164 325 W CB 0.796 30.249 29.460 -0.011 0.000 1.422 325 W HN 0.378 nan 8.180 nan 0.000 0.572 326 V N 3.472 123.478 119.914 0.153 0.000 2.493 326 V HA 0.202 4.321 4.120 -0.001 0.000 0.292 326 V C 0.816 176.932 176.094 0.037 0.000 1.016 326 V CA 1.217 63.536 62.300 0.032 0.000 1.097 326 V CB -0.032 31.829 31.823 0.063 0.000 0.947 326 V HN 0.927 nan 8.190 nan 0.000 0.479 327 A N 5.018 127.791 122.820 -0.079 0.000 2.013 327 A HA 0.445 4.765 4.320 -0.001 0.000 0.204 327 A C 0.550 178.146 177.584 0.020 0.000 1.262 327 A CA 0.275 52.330 52.037 0.030 0.000 0.800 327 A CB 0.641 19.639 19.000 -0.004 0.000 0.909 327 A HN 0.611 nan 8.150 nan 0.000 0.472 328 V N 0.969 120.844 119.914 -0.066 0.000 2.445 328 V HA 0.256 4.375 4.120 -0.001 0.000 0.283 328 V C -2.252 173.812 176.094 -0.049 0.000 1.014 328 V CA -0.900 61.361 62.300 -0.064 0.000 0.852 328 V CB 1.595 33.349 31.823 -0.114 0.000 1.021 328 V HN 0.139 nan 8.190 nan 0.000 0.435 329 P HA -0.095 nan 4.420 nan 0.000 0.216 329 P C -0.099 177.273 177.300 0.119 0.000 1.150 329 P CA 1.469 64.592 63.100 0.038 0.000 0.843 329 P CB 0.218 31.945 31.700 0.047 0.000 0.787 330 F N -1.492 118.419 119.950 -0.066 0.000 2.604 330 F HA 0.531 5.057 4.527 -0.001 0.000 0.316 330 F C -1.598 174.169 175.800 -0.054 0.000 1.136 330 F CA -1.099 56.867 58.000 -0.058 0.000 0.989 330 F CB 1.541 40.516 39.000 -0.042 0.000 1.258 330 F HN -0.416 nan 8.300 nan 0.000 0.451 331 V N 4.981 124.504 119.914 -0.653 0.000 2.841 331 V HA 0.551 4.670 4.120 -0.001 0.000 0.310 331 V C -1.080 174.555 176.094 -0.764 0.000 1.090 331 V CA -0.491 61.524 62.300 -0.475 0.000 0.930 331 V CB 2.192 33.858 31.823 -0.262 0.000 1.014 331 V HN 0.779 nan 8.190 nan 0.000 0.425 332 E N 3.269 123.238 120.200 -0.386 0.000 2.383 332 E HA 0.384 4.733 4.350 -0.001 0.000 0.264 332 E C -0.647 175.852 176.600 -0.169 0.000 1.050 332 E CA -0.005 56.258 56.400 -0.227 0.000 0.896 332 E CB 1.242 30.936 29.700 -0.010 0.000 0.982 332 E HN 0.446 nan 8.360 nan 0.000 0.424 333 V N 3.094 122.945 119.914 -0.105 0.000 2.266 333 V HA 0.202 4.322 4.120 -0.001 0.000 0.266 333 V C -0.737 175.478 176.094 0.203 0.000 1.036 333 V CA -0.544 61.753 62.300 -0.005 0.000 0.828 333 V CB -0.347 31.289 31.823 -0.313 0.000 1.081 333 V HN 0.682 nan 8.190 nan 0.000 0.449 334 E N 2.007 122.297 120.200 0.150 0.000 2.246 334 E HA 0.546 4.895 4.350 -0.001 0.000 0.266 334 E C -0.582 175.725 176.600 -0.488 0.000 0.880 334 E CA -1.037 55.340 56.400 -0.038 0.000 0.762 334 E CB 2.103 31.786 29.700 -0.028 0.000 1.180 334 E HN 0.282 nan 8.360 nan 0.000 0.416 335 K N 3.178 123.075 120.400 -0.839 0.000 2.524 335 K HA 0.015 4.335 4.320 -0.001 0.000 0.279 335 K C -1.425 174.851 176.600 -0.539 0.000 0.993 335 K CA -0.876 54.714 56.287 -1.162 0.000 1.030 335 K CB 0.463 32.613 32.500 -0.584 0.000 0.891 335 K HN 0.499 nan 8.250 nan 0.000 0.488 336 P HA 0.038 nan 4.420 nan 0.000 0.253 336 P C -1.097 176.028 177.300 -0.291 0.000 1.459 336 P CA -0.122 62.726 63.100 -0.420 0.000 0.908 336 P CB -0.111 31.491 31.700 -0.164 0.000 1.470 337 Y N -1.073 119.213 120.300 -0.023 0.000 3.589 337 Y HA -0.236 4.313 4.550 -0.001 0.000 0.218 337 Y C 1.200 177.082 175.900 -0.031 0.000 1.234 337 Y CA 0.208 58.287 58.100 -0.034 0.000 1.576 337 Y CB -3.114 35.329 38.460 -0.028 0.000 1.487 337 Y HN 0.085 nan 8.280 nan 0.000 0.616 338 D N 0.740 121.162 120.400 0.037 0.000 2.149 338 D HA -0.183 4.456 4.640 -0.001 0.000 0.198 338 D C 1.953 178.264 176.300 0.019 0.000 0.990 338 D CA 1.624 55.637 54.000 0.021 0.000 0.839 338 D CB -0.051 40.743 40.800 -0.010 0.000 0.948 338 D HN 0.770 nan 8.370 nan 0.000 0.460 339 E N 0.028 120.237 120.200 0.015 0.000 2.110 339 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 339 E C 2.236 178.832 176.600 -0.008 0.000 0.988 339 E CA 0.549 56.945 56.400 -0.006 0.000 0.804 339 E CB 0.025 29.716 29.700 -0.016 0.000 0.745 339 E HN 0.254 nan 8.360 nan 0.000 0.458 340 I N 0.531 121.115 120.570 0.023 0.000 2.286 340 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 340 I C 2.298 178.395 176.117 -0.032 0.000 1.104 340 I CA 1.037 62.353 61.300 0.027 0.000 1.397 340 I CB -0.175 37.851 38.000 0.044 0.000 1.072 340 I HN 0.027 nan 8.210 nan 0.000 0.417 341 K N 0.773 121.185 120.400 0.021 0.000 2.063 341 K HA -0.205 4.114 4.320 -0.001 0.000 0.208 341 K C 1.997 178.559 176.600 -0.063 0.000 1.048 341 K CA 1.467 57.780 56.287 0.043 0.000 0.928 341 K CB -0.133 32.452 32.500 0.141 0.000 0.713 341 K HN 0.330 nan 8.250 nan 0.000 0.442 342 E N 0.660 120.828 120.200 -0.054 0.000 2.077 342 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 342 E C 2.003 178.507 176.600 -0.160 0.000 0.989 342 E CA 1.063 57.414 56.400 -0.082 0.000 0.800 342 E CB -0.078 29.588 29.700 -0.057 0.000 0.746 342 E HN 0.277 nan 8.360 nan 0.000 0.452 343 I N 0.779 121.247 120.570 -0.169 0.000 2.179 343 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 343 I C 2.341 178.210 176.117 -0.414 0.000 1.088 343 I CA 0.950 62.127 61.300 -0.205 0.000 1.357 343 I CB -0.208 37.758 38.000 -0.056 0.000 1.051 343 I HN 0.113 nan 8.210 nan 0.000 0.409 344 L N 0.384 121.204 121.223 -0.670 0.000 2.012 344 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 344 L C 2.550 178.553 176.870 -1.446 0.000 1.073 344 L CA 1.660 55.632 54.840 -1.446 0.000 0.748 344 L CB -0.540 40.469 42.059 -1.750 0.000 0.891 344 L HN 0.258 nan 8.230 nan 0.000 0.431 345 E N -0.252 119.506 120.200 -0.736 0.000 2.106 345 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 345 E C 2.284 178.792 176.600 -0.154 0.000 0.984 345 E CA 1.013 57.250 56.400 -0.271 0.000 0.806 345 E CB -0.184 29.509 29.700 -0.012 0.000 0.750 345 E HN 0.507 nan 8.360 nan 0.000 0.458 346 A N 1.364 124.068 122.820 -0.194 0.000 1.883 346 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 346 A C 2.204 179.755 177.584 -0.054 0.000 1.186 346 A CA 1.250 53.218 52.037 -0.114 0.000 0.624 346 A CB -0.677 18.224 19.000 -0.166 0.000 0.822 346 A HN 0.145 nan 8.150 nan 0.000 0.444 347 I N -1.765 118.703 120.570 -0.170 0.000 2.163 347 I HA -0.299 3.870 4.170 -0.001 0.000 0.243 347 I C 2.549 178.749 176.117 0.139 0.000 1.085 347 I CA 1.248 62.565 61.300 0.028 0.000 1.347 347 I CB -0.367 37.551 38.000 -0.137 0.000 1.044 347 I HN 0.506 nan 8.210 nan 0.000 0.408 348 W N 1.234 122.414 121.300 -0.201 0.000 2.358 348 W HA -0.157 4.503 4.660 -0.001 0.000 0.303 348 W C 2.404 178.868 176.519 -0.091 0.000 1.208 348 W CA 0.683 57.826 57.345 -0.337 0.000 1.274 348 W CB -1.420 27.697 29.460 -0.572 0.000 1.138 348 W HN 0.209 nan 8.180 nan 0.000 0.515 349 D N -1.072 119.469 120.400 0.235 0.000 2.123 349 D HA -0.196 4.443 4.640 -0.001 0.000 0.196 349 D C 1.790 178.233 176.300 0.237 0.000 0.992 349 D CA 1.503 55.625 54.000 0.203 0.000 0.833 349 D CB -1.010 39.887 40.800 0.162 0.000 0.954 349 D HN 0.207 nan 8.370 nan 0.000 0.455 350 W N 0.424 121.772 121.300 0.079 0.000 2.379 350 W HA -0.167 4.492 4.660 -0.001 0.000 0.307 350 W C 2.146 178.766 176.519 0.167 0.000 1.200 350 W CA 0.906 58.311 57.345 0.100 0.000 1.297 350 W CB -0.827 28.689 29.460 0.094 0.000 1.140 350 W HN 0.104 nan 8.180 nan 0.000 0.507 351 W N 1.880 123.091 121.300 -0.149 0.000 2.381 351 W HA -0.152 4.508 4.660 -0.001 0.000 0.301 351 W C 1.991 178.362 176.519 -0.247 0.000 1.205 351 W CA 2.278 59.392 57.345 -0.385 0.000 1.285 351 W CB -0.994 28.327 29.460 -0.232 0.000 1.133 351 W HN -0.047 nan 8.180 nan 0.000 0.521 352 D N 0.015 120.290 120.400 -0.208 0.000 2.144 352 D HA -0.244 4.396 4.640 -0.001 0.000 0.199 352 D C 1.920 178.133 176.300 -0.145 0.000 0.984 352 D CA 1.824 55.676 54.000 -0.246 0.000 0.834 352 D CB -0.183 40.590 40.800 -0.045 0.000 0.955 352 D HN 0.206 nan 8.370 nan 0.000 0.465 353 E N 0.064 120.222 120.200 -0.070 0.000 2.072 353 E HA -0.111 4.238 4.350 -0.001 0.000 0.190 353 E C 1.548 178.095 176.600 -0.088 0.000 0.982 353 E CA 1.245 57.623 56.400 -0.038 0.000 0.803 353 E CB 0.059 29.786 29.700 0.045 0.000 0.755 353 E HN 0.200 nan 8.360 nan 0.000 0.453 354 E N -0.421 119.667 120.200 -0.186 0.000 2.389 354 E HA 0.181 4.531 4.350 -0.001 0.000 0.199 354 E C 0.584 177.074 176.600 -0.183 0.000 0.978 354 E CA 0.574 56.854 56.400 -0.199 0.000 0.912 354 E CB 0.132 29.623 29.700 -0.349 0.000 0.907 354 E HN 0.179 nan 8.360 nan 0.000 0.494 355 G N 1.779 110.445 108.800 -0.224 0.000 2.441 355 G HA2 0.133 4.093 3.960 -0.001 0.000 0.243 355 G HA3 0.133 4.093 3.960 -0.001 0.000 0.243 355 G C -0.035 174.806 174.900 -0.098 0.000 1.281 355 G CA -0.249 44.764 45.100 -0.145 0.000 0.854 355 G HN -0.077 nan 8.290 nan 0.000 0.560 356 K N 0.489 120.877 120.400 -0.019 0.000 2.107 356 K HA 0.201 4.520 4.320 -0.001 0.000 0.251 356 K C 0.016 176.637 176.600 0.035 0.000 1.012 356 K CA -0.593 55.708 56.287 0.023 0.000 0.920 356 K CB 0.965 33.496 32.500 0.052 0.000 1.033 356 K HN 0.407 nan 8.250 nan 0.000 0.478 357 F N 2.305 122.203 119.950 -0.086 0.000 2.604 357 F HA -0.150 4.377 4.527 -0.001 0.000 0.393 357 F C 0.656 176.370 175.800 -0.143 0.000 1.043 357 F CA 0.908 58.838 58.000 -0.116 0.000 1.227 357 F CB -0.035 38.901 39.000 -0.107 0.000 1.016 357 F HN 0.590 nan 8.300 nan 0.000 0.556 358 R N 2.500 122.514 120.500 -0.810 0.000 3.651 358 R HA -0.257 4.083 4.340 -0.001 0.000 0.292 358 R C -0.341 175.796 176.300 -0.271 0.000 1.161 358 R CA 1.054 56.550 56.100 -1.008 0.000 0.787 358 R CB -1.537 28.052 30.300 -1.186 0.000 1.249 358 R HN 0.793 nan 8.270 nan 0.000 0.476 359 E N 1.284 121.512 120.200 0.047 0.000 2.146 359 E HA 0.175 4.524 4.350 -0.001 0.000 0.282 359 E C -0.048 176.831 176.600 0.464 0.000 0.989 359 E CA -0.755 55.779 56.400 0.224 0.000 0.799 359 E CB 0.692 30.487 29.700 0.159 0.000 1.088 359 E HN 0.027 nan 8.360 nan 0.000 0.397 360 R N 3.253 123.946 120.500 0.322 0.000 2.615 360 R HA 0.090 4.429 4.340 -0.001 0.000 0.270 360 R C 1.208 177.420 176.300 -0.146 0.000 1.081 360 R CA -0.286 55.872 56.100 0.098 0.000 1.154 360 R CB 0.299 30.526 30.300 -0.123 0.000 1.063 360 R HN 0.700 nan 8.270 nan 0.000 0.519 361 I N 1.757 122.004 120.570 -0.539 0.000 2.208 361 I HA -0.166 4.003 4.170 -0.001 0.000 0.245 361 I C 1.989 177.857 176.117 -0.414 0.000 1.097 361 I CA 2.029 62.938 61.300 -0.653 0.000 1.363 361 I CB -0.796 36.770 38.000 -0.724 0.000 1.051 361 I HN 0.841 nan 8.210 nan 0.000 0.413 362 G N -0.415 108.100 108.800 -0.476 0.000 2.440 362 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.218 362 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.218 362 G C 1.567 176.127 174.900 -0.568 0.000 1.154 362 G CA 0.967 45.761 45.100 -0.510 0.000 0.767 362 G HN 0.529 nan 8.290 nan 0.000 0.552 363 E N -0.438 119.504 120.200 -0.429 0.000 2.106 363 E HA -0.040 4.310 4.350 -0.001 0.000 0.192 363 E C 2.353 178.955 176.600 0.003 0.000 0.984 363 E CA 0.506 56.776 56.400 -0.216 0.000 0.806 363 E CB -0.144 29.520 29.700 -0.061 0.000 0.750 363 E HN 0.341 nan 8.360 nan 0.000 0.458 364 L N 1.108 122.316 121.223 -0.024 0.000 2.046 364 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 364 L C 1.960 178.911 176.870 0.135 0.000 1.077 364 L CA 1.531 56.378 54.840 0.011 0.000 0.747 364 L CB -0.174 41.817 42.059 -0.114 0.000 0.896 364 L HN 0.107 nan 8.230 nan 0.000 0.432 365 I N -2.098 118.564 120.570 0.153 0.000 2.315 365 I HA -0.275 3.895 4.170 -0.001 0.000 0.248 365 I C 2.024 178.380 176.117 0.399 0.000 1.117 365 I CA 0.897 62.392 61.300 0.326 0.000 1.404 365 I CB -0.518 37.584 38.000 0.170 0.000 1.071 365 I HN 0.372 nan 8.210 nan 0.000 0.419 366 W N 1.208 122.596 121.300 0.148 0.000 2.374 366 W HA -0.125 4.535 4.660 -0.001 0.000 0.288 366 W C 2.789 179.345 176.519 0.062 0.000 1.218 366 W CA 0.929 58.310 57.345 0.059 0.000 1.245 366 W CB -0.855 28.622 29.460 0.028 0.000 1.126 366 W HN 0.157 nan 8.180 nan 0.000 0.545 367 R N 0.493 121.180 120.500 0.312 0.000 2.075 367 R HA -0.081 4.258 4.340 -0.001 0.000 0.226 367 R C 2.002 178.400 176.300 0.164 0.000 1.114 367 R CA 1.157 57.377 56.100 0.199 0.000 0.972 367 R CB -0.088 30.304 30.300 0.154 0.000 0.869 367 R HN -0.208 nan 8.270 nan 0.000 0.437 368 K N -0.329 120.204 120.400 0.222 0.000 2.323 368 K HA 0.200 4.519 4.320 -0.001 0.000 0.197 368 K C 0.402 177.110 176.600 0.180 0.000 1.043 368 K CA 0.898 57.325 56.287 0.234 0.000 0.997 368 K CB 0.723 33.499 32.500 0.460 0.000 0.807 368 K HN 0.401 nan 8.250 nan 0.000 0.497 369 G N 1.258 110.186 108.800 0.212 0.000 2.675 369 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.686 369 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.686 369 G C 0.486 175.512 174.900 0.210 0.000 1.215 369 G CA -0.391 44.802 45.100 0.154 0.000 0.777 369 G HN -0.122 nan 8.290 nan 0.000 0.638 370 M N 0.606 120.321 119.600 0.193 0.000 2.279 370 M HA -0.051 4.428 4.480 -0.001 0.000 0.264 370 M C 2.544 178.945 176.300 0.169 0.000 1.062 370 M CA 1.662 57.111 55.300 0.249 0.000 1.099 370 M CB -0.860 31.877 32.600 0.229 0.000 1.394 370 M HN 0.745 nan 8.290 nan 0.000 0.426 371 R N 0.523 121.068 120.500 0.076 0.000 2.083 371 R HA -0.204 4.136 4.340 -0.001 0.000 0.237 371 R C 2.026 178.301 176.300 -0.042 0.000 1.137 371 R CA 2.025 58.129 56.100 0.006 0.000 0.951 371 R CB -0.223 30.065 30.300 -0.020 0.000 0.851 371 R HN 0.450 nan 8.270 nan 0.000 0.434 372 E N -0.583 119.601 120.200 -0.027 0.000 2.051 372 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 372 E C 1.823 178.206 176.600 -0.362 0.000 0.991 372 E CA 1.303 57.629 56.400 -0.123 0.000 0.799 372 E CB -0.273 29.448 29.700 0.034 0.000 0.748 372 E HN 0.331 nan 8.360 nan 0.000 0.449 373 F N 1.340 121.029 119.950 -0.434 0.000 2.095 373 F HA -0.216 4.311 4.527 -0.001 0.000 0.298 373 F C 1.829 177.385 175.800 -0.407 0.000 1.104 373 F CA 1.562 59.193 58.000 -0.615 0.000 1.232 373 F CB -0.344 38.542 39.000 -0.190 0.000 0.987 373 F HN 0.014 nan 8.300 nan 0.000 0.475 374 L N -0.028 120.995 121.223 -0.332 0.000 2.083 374 L HA -0.218 4.121 4.340 -0.001 0.000 0.209 374 L C 2.487 179.136 176.870 -0.369 0.000 1.083 374 L CA 1.630 56.245 54.840 -0.375 0.000 0.752 374 L CB -0.751 41.236 42.059 -0.120 0.000 0.899 374 L HN 0.095 nan 8.230 nan 0.000 0.433 375 K N 0.236 120.453 120.400 -0.306 0.000 2.057 375 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 375 K C 1.869 178.269 176.600 -0.333 0.000 1.049 375 K CA 1.335 57.465 56.287 -0.261 0.000 0.931 375 K CB -0.487 31.892 32.500 -0.202 0.000 0.714 375 K HN 0.028 nan 8.250 nan 0.000 0.440 376 V N 1.735 121.347 119.914 -0.502 0.000 2.287 376 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 376 V C 2.043 177.887 176.094 -0.417 0.000 1.053 376 V CA 2.153 64.145 62.300 -0.514 0.000 1.027 376 V CB -0.646 30.670 31.823 -0.846 0.000 0.646 376 V HN 0.525 nan 8.190 nan 0.000 0.447 377 I N -1.265 118.984 120.570 -0.534 0.000 3.735 377 I HA 0.447 4.616 4.170 -0.001 0.000 0.310 377 I C 1.322 177.269 176.117 -0.285 0.000 1.270 377 I CA 0.619 61.667 61.300 -0.419 0.000 1.207 377 I CB -0.748 36.931 38.000 -0.536 0.000 1.013 377 I HN 0.317 nan 8.210 nan 0.000 0.452 378 G N 2.171 110.818 108.800 -0.255 0.000 2.305 378 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.287 378 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.287 378 G C 0.018 174.831 174.900 -0.145 0.000 1.036 378 G CA 0.010 45.008 45.100 -0.170 0.000 0.887 378 G HN 0.451 nan 8.290 nan 0.000 0.505 379 R N -0.455 119.943 120.500 -0.171 0.000 2.892 379 R HA 0.606 4.945 4.340 -0.001 0.000 0.265 379 R C -0.028 176.214 176.300 -0.097 0.000 1.025 379 R CA -0.884 55.143 56.100 -0.122 0.000 0.982 379 R CB 1.039 31.260 30.300 -0.132 0.000 1.185 379 R HN 0.309 nan 8.270 nan 0.000 0.484 380 E N 0.638 120.804 120.200 -0.058 0.000 2.242 380 E HA 0.407 4.756 4.350 -0.001 0.000 0.275 380 E C -0.396 176.193 176.600 -0.017 0.000 1.002 380 E CA -0.765 55.612 56.400 -0.037 0.000 0.841 380 E CB 1.712 31.397 29.700 -0.025 0.000 1.109 380 E HN 0.624 nan 8.360 nan 0.000 0.394 381 A N 2.457 125.274 122.820 -0.006 0.000 2.561 381 A HA 0.015 4.334 4.320 -0.001 0.000 0.234 381 A C 0.141 177.733 177.584 0.014 0.000 1.055 381 A CA 0.501 52.547 52.037 0.016 0.000 0.756 381 A CB 0.139 19.146 19.000 0.012 0.000 0.986 381 A HN 0.522 nan 8.150 nan 0.000 0.505 382 D N 1.740 122.156 120.400 0.026 0.000 2.879 382 D HA 0.195 4.834 4.640 -0.001 0.000 0.236 382 D C 0.770 177.084 176.300 0.022 0.000 1.171 382 D CA -0.471 53.541 54.000 0.019 0.000 0.868 382 D CB 2.146 42.958 40.800 0.020 0.000 1.598 382 D HN 0.259 nan 8.370 nan 0.000 0.497 383 V N 4.910 124.830 119.914 0.010 0.000 2.568 383 V HA -0.215 3.904 4.120 -0.001 0.000 0.253 383 V C 2.063 178.164 176.094 0.011 0.000 1.072 383 V CA 1.868 64.172 62.300 0.006 0.000 1.084 383 V CB -0.311 31.510 31.823 -0.003 0.000 0.676 383 V HN 0.508 nan 8.190 nan 0.000 0.469 384 R N -0.742 119.766 120.500 0.014 0.000 2.237 384 R HA -0.014 4.326 4.340 -0.001 0.000 0.219 384 R C 2.080 178.405 176.300 0.041 0.000 1.080 384 R CA 1.456 57.565 56.100 0.016 0.000 0.995 384 R CB -0.327 29.978 30.300 0.008 0.000 0.875 384 R HN 0.499 nan 8.270 nan 0.000 0.462 385 M N 0.364 120.002 119.600 0.063 0.000 2.476 385 M HA -0.011 4.469 4.480 -0.001 0.000 0.262 385 M C 0.460 176.819 176.300 0.099 0.000 1.079 385 M CA 0.569 55.942 55.300 0.122 0.000 1.104 385 M CB 0.357 33.049 32.600 0.152 0.000 1.409 385 M HN -0.028 nan 8.290 nan 0.000 0.467 386 V N -3.457 116.481 119.914 0.039 0.000 2.960 386 V HA 0.393 4.512 4.120 -0.001 0.000 0.315 386 V C 0.481 176.571 176.094 -0.007 0.000 1.087 386 V CA -1.032 61.267 62.300 -0.001 0.000 0.982 386 V CB 2.124 33.932 31.823 -0.025 0.000 1.039 386 V HN 0.047 nan 8.190 nan 0.000 0.437 387 K N 1.070 121.456 120.400 -0.024 0.000 2.262 387 K HA 0.567 4.887 4.320 -0.001 0.000 0.200 387 K C 0.482 177.064 176.600 -0.030 0.000 1.049 387 K CA 1.056 57.328 56.287 -0.024 0.000 0.979 387 K CB 0.504 32.986 32.500 -0.030 0.000 0.773 387 K HN 1.084 nan 8.250 nan 0.000 0.474 388 A N 1.389 124.186 122.820 -0.040 0.000 2.566 388 A HA 0.478 4.797 4.320 -0.001 0.000 0.297 388 A C -2.829 174.728 177.584 -0.044 0.000 1.059 388 A CA -1.315 50.698 52.037 -0.040 0.000 0.691 388 A CB 0.924 19.898 19.000 -0.044 0.000 1.282 388 A HN -0.064 nan 8.150 nan 0.000 0.401 389 P HA 0.317 nan 4.420 nan 0.000 0.271 389 P C -0.221 177.050 177.300 -0.048 0.000 1.233 389 P CA -0.377 62.699 63.100 -0.039 0.000 0.789 389 P CB 0.361 32.041 31.700 -0.033 0.000 0.951 390 R N 1.553 122.024 120.500 -0.050 0.000 2.640 390 R HA 0.014 4.354 4.340 -0.001 0.000 0.270 390 R C 0.387 176.655 176.300 -0.053 0.000 1.024 390 R CA -0.034 56.035 56.100 -0.052 0.000 1.085 390 R CB -0.303 29.970 30.300 -0.045 0.000 0.963 390 R HN 0.401 nan 8.270 nan 0.000 0.426 391 N N 1.282 119.952 118.700 -0.050 0.000 2.346 391 N HA -0.043 4.696 4.740 -0.001 0.000 0.225 391 N C -1.375 174.103 175.510 -0.053 0.000 1.144 391 N CA -0.449 52.572 53.050 -0.049 0.000 0.837 391 N CB -0.353 38.109 38.487 -0.041 0.000 1.069 391 N HN 0.838 nan 8.380 nan 0.000 0.487 392 N N -2.293 116.361 118.700 -0.076 0.000 2.710 392 N HA 0.400 5.140 4.740 -0.001 0.000 0.257 392 N C -2.971 172.381 175.510 -0.265 0.000 1.327 392 N CA -1.237 51.723 53.050 -0.151 0.000 0.861 392 N CB 1.460 39.964 38.487 0.030 0.000 1.532 392 N HN -0.245 nan 8.380 nan 0.000 0.499 393 P HA 0.243 nan 4.420 nan 0.000 0.261 393 P C -0.825 176.223 177.300 -0.419 0.000 1.352 393 P CA 0.086 62.914 63.100 -0.452 0.000 0.891 393 P CB -0.285 31.133 31.700 -0.470 0.000 1.383 394 F N 0.766 120.677 119.950 -0.065 0.000 2.666 394 F HA 0.295 4.821 4.527 -0.001 0.000 0.362 394 F C 1.075 176.757 175.800 -0.196 0.000 1.190 394 F CA -0.443 57.484 58.000 -0.122 0.000 1.328 394 F CB -0.497 38.431 39.000 -0.120 0.000 1.682 394 F HN -0.245 nan 8.300 nan 0.000 0.623 395 M N 0.754 120.322 119.600 -0.054 0.000 2.277 395 M HA 0.360 4.839 4.480 -0.001 0.000 0.350 395 M C -0.515 175.640 176.300 -0.241 0.000 1.180 395 M CA -0.469 54.739 55.300 -0.153 0.000 1.103 395 M CB 1.096 33.538 32.600 -0.265 0.000 1.577 395 M HN 0.090 nan 8.290 nan 0.000 0.459 396 F N 1.740 121.608 119.950 -0.137 0.000 2.384 396 F HA 0.459 4.986 4.527 -0.001 0.000 0.338 396 F C -0.455 175.158 175.800 -0.311 0.000 1.103 396 F CA 0.061 58.014 58.000 -0.078 0.000 1.157 396 F CB 0.563 39.539 39.000 -0.040 0.000 1.167 396 F HN 0.299 nan 8.300 nan 0.000 0.529 397 F N 1.069 121.123 119.950 0.173 0.000 2.532 397 F HA 0.335 4.862 4.527 -0.001 0.000 0.321 397 F C 0.189 176.026 175.800 0.061 0.000 1.089 397 F CA -1.160 56.897 58.000 0.094 0.000 0.926 397 F CB 1.206 40.239 39.000 0.055 0.000 1.168 397 F HN 0.349 nan 8.300 nan 0.000 0.459 398 E N 2.829 123.140 120.200 0.185 0.000 2.392 398 E HA 0.038 4.388 4.350 -0.001 0.000 0.264 398 E C 0.698 177.322 176.600 0.039 0.000 1.024 398 E CA -0.024 56.419 56.400 0.071 0.000 0.903 398 E CB 0.798 30.529 29.700 0.050 0.000 0.963 398 E HN 0.663 nan 8.360 nan 0.000 0.432 399 K N 1.905 122.225 120.400 -0.134 0.000 2.059 399 K HA -0.207 4.112 4.320 -0.001 0.000 0.212 399 K C 1.260 177.882 176.600 0.038 0.000 1.050 399 K CA 1.901 57.987 56.287 -0.335 0.000 0.927 399 K CB -0.088 31.908 32.500 -0.839 0.000 0.714 399 K HN 0.549 nan 8.250 nan 0.000 0.447 400 D N 0.843 121.285 120.400 0.070 0.000 2.371 400 D HA -0.150 4.489 4.640 -0.001 0.000 0.221 400 D C 1.131 177.512 176.300 0.135 0.000 0.986 400 D CA 0.801 54.888 54.000 0.144 0.000 0.899 400 D CB -0.018 40.842 40.800 0.099 0.000 0.902 400 D HN 0.347 nan 8.370 nan 0.000 0.530 401 E N -0.198 120.084 120.200 0.136 0.000 2.371 401 E HA 0.137 4.487 4.350 -0.001 0.000 0.194 401 E C 0.569 177.243 176.600 0.124 0.000 1.012 401 E CA -0.092 56.395 56.400 0.145 0.000 0.860 401 E CB 0.345 30.175 29.700 0.217 0.000 0.811 401 E HN 0.329 nan 8.360 nan 0.000 0.502 402 L N 1.712 123.027 121.223 0.153 0.000 2.418 402 L HA 0.161 4.501 4.340 -0.001 0.000 0.265 402 L C 0.495 177.436 176.870 0.118 0.000 1.143 402 L CA -0.672 54.245 54.840 0.130 0.000 0.809 402 L CB 0.477 42.679 42.059 0.239 0.000 1.124 402 L HN -0.128 nan 8.230 nan 0.000 0.456 403 K N 2.389 122.825 120.400 0.060 0.000 2.326 403 K HA 0.225 4.545 4.320 -0.001 0.000 0.275 403 K C -2.183 174.446 176.600 0.049 0.000 1.018 403 K CA -1.570 54.743 56.287 0.042 0.000 0.962 403 K CB 0.044 32.549 32.500 0.009 0.000 0.953 403 K HN 0.318 nan 8.250 nan 0.000 0.475 404 P HA -0.013 nan 4.420 nan 0.000 0.265 404 P C -0.403 176.885 177.300 -0.019 0.000 1.193 404 P CA 0.102 63.193 63.100 -0.016 0.000 0.765 404 P CB 0.624 32.312 31.700 -0.021 0.000 0.823 405 S N 0.646 116.323 115.700 -0.038 0.000 2.643 405 S HA 0.606 5.075 4.470 -0.001 0.000 0.270 405 S C 0.872 175.462 174.600 -0.018 0.000 1.166 405 S CA -0.209 57.987 58.200 -0.007 0.000 0.815 405 S CB 1.089 64.310 63.200 0.036 0.000 1.139 405 S HN 0.335 nan 8.310 nan 0.000 0.472 406 A N 0.330 123.158 122.820 0.012 0.000 1.930 406 A HA 0.055 4.374 4.320 -0.001 0.000 0.217 406 A C 1.789 179.382 177.584 0.014 0.000 1.175 406 A CA 1.578 53.615 52.037 0.000 0.000 0.627 406 A CB -1.361 17.648 19.000 0.015 0.000 0.815 406 A HN 0.958 nan 8.150 nan 0.000 0.443 407 Y N 1.569 121.843 120.300 -0.043 0.000 2.114 407 Y HA -0.248 4.301 4.550 -0.001 0.000 0.284 407 Y C 3.037 178.913 175.900 -0.041 0.000 1.143 407 Y CA 2.702 60.789 58.100 -0.021 0.000 1.135 407 Y CB -0.463 38.001 38.460 0.007 0.000 0.980 407 Y HN 0.478 nan 8.280 nan 0.000 0.499 408 T N -2.346 112.279 114.554 0.118 0.000 2.849 408 T HA -0.221 4.129 4.350 -0.001 0.000 0.270 408 T C 1.623 176.081 174.700 -0.404 0.000 1.066 408 T CA 1.675 63.681 62.100 -0.156 0.000 1.130 408 T CB -0.341 68.333 68.868 -0.324 0.000 0.864 408 T HN 0.350 nan 8.240 nan 0.000 0.481 409 E N 0.746 120.792 120.200 -0.257 0.000 2.076 409 E HA -0.036 4.314 4.350 -0.001 0.000 0.190 409 E C 2.467 178.952 176.600 -0.192 0.000 0.979 409 E CA 0.617 56.870 56.400 -0.245 0.000 0.807 409 E CB -0.132 29.471 29.700 -0.162 0.000 0.761 409 E HN 0.373 nan 8.360 nan 0.000 0.454 410 E N 0.336 120.428 120.200 -0.180 0.000 2.058 410 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 410 E C 2.186 178.687 176.600 -0.165 0.000 0.997 410 E CA 0.905 57.190 56.400 -0.192 0.000 0.801 410 E CB -0.275 29.250 29.700 -0.292 0.000 0.746 410 E HN 0.335 nan 8.360 nan 0.000 0.450 411 L N 0.632 121.763 121.223 -0.154 0.000 2.042 411 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 411 L C 2.523 179.436 176.870 0.070 0.000 1.076 411 L CA 1.365 56.212 54.840 0.012 0.000 0.749 411 L CB -0.339 41.862 42.059 0.236 0.000 0.893 411 L HN 0.060 nan 8.230 nan 0.000 0.432 412 K N 0.032 120.406 120.400 -0.044 0.000 2.026 412 K HA -0.185 4.135 4.320 -0.001 0.000 0.208 412 K C 2.202 178.793 176.600 -0.015 0.000 1.048 412 K CA 1.335 57.599 56.287 -0.039 0.000 0.929 412 K CB -0.104 32.258 32.500 -0.230 0.000 0.713 412 K HN 0.216 nan 8.250 nan 0.000 0.439 413 K N 0.377 120.744 120.400 -0.054 0.000 2.057 413 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 413 K C 2.095 178.685 176.600 -0.018 0.000 1.049 413 K CA 0.919 57.183 56.287 -0.039 0.000 0.931 413 K CB 0.054 32.519 32.500 -0.058 0.000 0.714 413 K HN 0.023 nan 8.250 nan 0.000 0.440 414 R N -0.467 120.022 120.500 -0.019 0.000 2.235 414 R HA -0.039 4.300 4.340 -0.001 0.000 0.213 414 R C 1.069 177.384 176.300 0.025 0.000 1.059 414 R CA 0.982 57.080 56.100 -0.004 0.000 0.997 414 R CB -0.021 30.268 30.300 -0.018 0.000 0.884 414 R HN 0.512 nan 8.270 nan 0.000 0.462 415 G N 1.606 110.435 108.800 0.048 0.000 2.142 415 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.225 415 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.225 415 G C 0.362 175.320 174.900 0.096 0.000 1.015 415 G CA 0.418 45.560 45.100 0.070 0.000 0.716 415 G HN 0.410 nan 8.290 nan 0.000 0.508 416 M N -1.919 117.757 119.600 0.126 0.000 2.963 416 M HA 0.552 5.031 4.480 -0.001 0.000 0.350 416 M C 0.048 176.493 176.300 0.242 0.000 1.253 416 M CA -0.894 54.492 55.300 0.144 0.000 0.856 416 M CB 0.455 33.122 32.600 0.111 0.000 1.356 416 M HN 0.285 nan 8.290 nan 0.000 0.510 417 W N 0.000 121.322 121.300 0.036 0.000 2.388 417 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 417 W CA 0.000 57.373 57.345 0.047 0.000 1.226 417 W CB 0.000 29.484 29.460 0.040 0.000 1.126 417 W HN 0.000 nan 8.180 nan 0.000 0.535