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 3nkx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKNELVQKA KLAEQAERYD DMAACMKSVT EQGAELSNEE RNLLSVAYKN DATA SEQUENCE VVGARRSSWR VVSSIEQKTE XXEKKQQMAR EYREKIETEL RDICNDVLSL DATA SEQUENCE LEKFLIPNAS QAESKVFYLK MKGDYYRYLA EVAAGDDKKG IVDQSQQAYQ DATA SEQUENCE EAFEISKKEM QPTHPIRLGL ALNFSVFYYE ILNSPEKACS LAKTAFDEAI DATA SEQUENCE AELDTLSEES YKDSTLIMQL LRDNLTLWTS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 D N 1.292 121.684 120.400 -0.013 0.000 2.217 2 D HA 0.491 5.093 4.640 -0.063 0.000 0.248 2 D C 0.638 176.929 176.300 -0.016 0.000 1.008 2 D CA 0.183 54.174 54.000 -0.014 0.000 0.914 2 D CB 1.965 42.759 40.800 -0.010 0.000 1.182 2 D HN 0.696 nan 8.370 nan 0.000 0.451 3 K N 2.693 123.083 120.400 -0.018 0.000 2.015 3 K HA -0.300 3.983 4.320 -0.063 0.000 0.216 3 K C 1.822 178.414 176.600 -0.014 0.000 1.052 3 K CA 2.356 58.632 56.287 -0.019 0.000 0.937 3 K CB -1.565 30.923 32.500 -0.020 0.000 0.719 3 K HN 0.647 nan 8.250 nan 0.000 0.446 4 N N 0.409 119.103 118.700 -0.010 0.000 2.223 4 N HA -0.142 4.560 4.740 -0.063 0.000 0.185 4 N C 1.919 177.425 175.510 -0.007 0.000 1.016 4 N CA 1.659 54.705 53.050 -0.007 0.000 0.863 4 N CB -0.107 38.377 38.487 -0.005 0.000 0.983 4 N HN 0.768 nan 8.380 nan 0.000 0.429 5 E N -0.020 120.175 120.200 -0.008 0.000 2.047 5 E HA -0.103 4.210 4.350 -0.063 0.000 0.191 5 E C 1.878 178.472 176.600 -0.009 0.000 0.987 5 E CA 0.853 57.249 56.400 -0.008 0.000 0.799 5 E CB -0.178 29.517 29.700 -0.009 0.000 0.752 5 E HN 0.345 nan 8.360 nan 0.000 0.449 6 L N 0.299 121.516 121.223 -0.011 0.000 2.083 6 L HA -0.153 4.150 4.340 -0.063 0.000 0.209 6 L C 2.499 179.365 176.870 -0.007 0.000 1.083 6 L CA 0.586 55.419 54.840 -0.012 0.000 0.752 6 L CB -0.263 41.785 42.059 -0.018 0.000 0.899 6 L HN 0.148 nan 8.230 nan 0.000 0.433 7 V N -0.382 119.529 119.914 -0.005 0.000 2.295 7 V HA -0.277 3.806 4.120 -0.063 0.000 0.246 7 V C 2.554 178.650 176.094 0.002 0.000 1.049 7 V CA 1.620 63.921 62.300 0.001 0.000 1.024 7 V CB -0.470 31.354 31.823 0.000 0.000 0.648 7 V HN 0.520 nan 8.190 nan 0.000 0.447 8 Q N -0.211 119.588 119.800 -0.001 0.000 2.119 8 Q HA -0.201 4.101 4.340 -0.063 0.000 0.201 8 Q C 2.249 178.248 176.000 -0.003 0.000 0.972 8 Q CA 1.210 57.012 55.803 -0.001 0.000 0.847 8 Q CB -0.292 28.445 28.738 -0.003 0.000 0.903 8 Q HN 0.607 nan 8.270 nan 0.000 0.433 9 K N 0.894 121.291 120.400 -0.005 0.000 2.057 9 K HA -0.088 4.195 4.320 -0.063 0.000 0.207 9 K C 2.173 178.768 176.600 -0.008 0.000 1.049 9 K CA 1.165 57.447 56.287 -0.009 0.000 0.931 9 K CB -0.200 32.293 32.500 -0.012 0.000 0.714 9 K HN 0.151 nan 8.250 nan 0.000 0.440 10 A N 1.879 124.698 122.820 -0.001 0.000 1.940 10 A HA -0.217 4.065 4.320 -0.063 0.000 0.219 10 A C 1.815 179.409 177.584 0.018 0.000 1.176 10 A CA 1.588 53.630 52.037 0.009 0.000 0.631 10 A CB -0.265 18.746 19.000 0.017 0.000 0.814 10 A HN 0.206 nan 8.150 nan 0.000 0.446 11 K N -0.574 119.834 120.400 0.014 0.000 2.116 11 K HA 0.099 4.381 4.320 -0.063 0.000 0.203 11 K C 1.896 178.501 176.600 0.008 0.000 1.052 11 K CA 0.796 57.094 56.287 0.018 0.000 0.952 11 K CB -0.324 32.185 32.500 0.016 0.000 0.729 11 K HN 0.455 nan 8.250 nan 0.000 0.446 12 L N 0.949 122.170 121.223 -0.004 0.000 1.989 12 L HA -0.224 4.078 4.340 -0.063 0.000 0.211 12 L C 2.670 179.520 176.870 -0.033 0.000 1.071 12 L CA 1.378 56.209 54.840 -0.016 0.000 0.749 12 L CB -0.654 41.394 42.059 -0.018 0.000 0.890 12 L HN 0.197 nan 8.230 nan 0.000 0.431 13 A N -0.175 122.623 122.820 -0.036 0.000 1.883 13 A HA -0.303 3.980 4.320 -0.063 0.000 0.217 13 A C 2.205 179.731 177.584 -0.098 0.000 1.186 13 A CA 2.069 54.065 52.037 -0.069 0.000 0.624 13 A CB -0.668 18.302 19.000 -0.051 0.000 0.822 13 A HN 0.535 nan 8.150 nan 0.000 0.444 14 E N -0.459 119.733 120.200 -0.014 0.000 2.049 14 E HA -0.304 4.008 4.350 -0.063 0.000 0.198 14 E C 2.171 178.770 176.600 -0.002 0.000 1.007 14 E CA 1.676 58.111 56.400 0.059 0.000 0.809 14 E CB -0.257 29.520 29.700 0.127 0.000 0.749 14 E HN 0.736 nan 8.360 nan 0.000 0.450 15 Q N -0.621 119.175 119.800 -0.007 0.000 2.170 15 Q HA -0.117 4.186 4.340 -0.063 0.000 0.203 15 Q C 1.854 177.823 176.000 -0.051 0.000 0.976 15 Q CA 1.252 57.048 55.803 -0.011 0.000 0.858 15 Q CB -0.068 28.666 28.738 -0.007 0.000 0.907 15 Q HN 0.394 nan 8.270 nan 0.000 0.433 16 A N 0.319 123.084 122.820 -0.092 0.000 2.238 16 A HA -0.030 4.252 4.320 -0.063 0.000 0.208 16 A C -0.030 177.431 177.584 -0.204 0.000 1.177 16 A CA 0.279 52.247 52.037 -0.116 0.000 0.804 16 A CB -0.049 18.891 19.000 -0.101 0.000 0.823 16 A HN 0.445 nan 8.150 nan 0.000 0.482 17 E N -1.184 118.815 120.200 -0.336 0.000 2.416 17 E HA -0.201 4.112 4.350 -0.063 0.000 0.249 17 E C -0.387 175.727 176.600 -0.810 0.000 1.124 17 E CA 0.451 56.440 56.400 -0.685 0.000 0.732 17 E CB -1.422 28.096 29.700 -0.304 0.000 1.286 17 E HN 0.672 nan 8.360 nan 0.000 0.394 18 R N 0.569 120.669 120.500 -0.668 0.000 2.505 18 R HA 0.214 4.516 4.340 -0.063 0.000 0.284 18 R C 0.040 176.149 176.300 -0.317 0.000 1.324 18 R CA -0.318 55.550 56.100 -0.386 0.000 1.432 18 R CB 0.317 30.496 30.300 -0.203 0.000 1.107 18 R HN 0.134 nan 8.270 nan 0.000 0.587 19 Y N 0.065 120.339 120.300 -0.043 0.000 2.337 19 Y HA -0.104 4.409 4.550 -0.061 0.000 0.293 19 Y C 1.748 177.581 175.900 -0.111 0.000 1.123 19 Y CA 0.502 58.561 58.100 -0.068 0.000 1.201 19 Y CB 0.118 38.544 38.460 -0.056 0.000 1.011 19 Y HN 0.376 nan 8.280 nan 0.000 0.545 20 D N 0.572 120.986 120.400 0.024 0.000 2.116 20 D HA -0.197 4.406 4.640 -0.063 0.000 0.193 20 D C 1.336 177.599 176.300 -0.063 0.000 0.998 20 D CA 1.806 55.781 54.000 -0.041 0.000 0.836 20 D CB -0.205 40.583 40.800 -0.020 0.000 0.951 20 D HN 0.375 nan 8.370 nan 0.000 0.449 21 D N 0.394 120.762 120.400 -0.052 0.000 2.123 21 D HA -0.150 4.452 4.640 -0.063 0.000 0.196 21 D C 2.051 178.323 176.300 -0.048 0.000 0.992 21 D CA 0.529 54.499 54.000 -0.050 0.000 0.833 21 D CB -0.350 40.418 40.800 -0.054 0.000 0.954 21 D HN 0.234 nan 8.370 nan 0.000 0.455 22 M N 0.300 119.878 119.600 -0.036 0.000 2.099 22 M HA -0.132 4.311 4.480 -0.063 0.000 0.262 22 M C 2.034 178.295 176.300 -0.066 0.000 1.067 22 M CA 1.517 56.809 55.300 -0.012 0.000 1.124 22 M CB 0.072 32.717 32.600 0.076 0.000 1.353 22 M HN 0.011 nan 8.290 nan 0.000 0.410 23 A N 0.093 122.807 122.820 -0.177 0.000 1.930 23 A HA -0.029 4.253 4.320 -0.063 0.000 0.217 23 A C 2.248 179.725 177.584 -0.178 0.000 1.175 23 A CA 1.733 53.531 52.037 -0.399 0.000 0.627 23 A CB -1.025 17.391 19.000 -0.974 0.000 0.815 23 A HN 0.629 nan 8.150 nan 0.000 0.443 24 A N -0.950 121.805 122.820 -0.109 0.000 1.933 24 A HA -0.161 4.122 4.320 -0.063 0.000 0.218 24 A C 2.299 179.872 177.584 -0.017 0.000 1.175 24 A CA 1.661 53.676 52.037 -0.036 0.000 0.628 24 A CB -1.234 17.749 19.000 -0.029 0.000 0.814 24 A HN 0.591 nan 8.150 nan 0.000 0.444 25 C N -0.875 118.410 119.300 -0.024 0.000 2.436 25 C HA -0.110 4.312 4.460 -0.063 0.000 0.277 25 C C 2.870 177.857 174.990 -0.006 0.000 1.241 25 C CA 1.370 60.379 59.018 -0.015 0.000 1.721 25 C CB -0.943 26.790 27.740 -0.013 0.000 2.043 25 C HN 0.581 nan 8.230 nan 0.000 0.472 26 M N 0.773 120.380 119.600 0.011 0.000 2.319 26 M HA -0.067 4.375 4.480 -0.063 0.000 0.265 26 M C 2.102 178.428 176.300 0.044 0.000 1.068 26 M CA 1.201 56.523 55.300 0.037 0.000 1.118 26 M CB -1.340 31.304 32.600 0.075 0.000 1.395 26 M HN 0.492 nan 8.290 nan 0.000 0.435 27 K N 0.622 121.072 120.400 0.083 0.000 2.057 27 K HA -0.156 4.126 4.320 -0.063 0.000 0.207 27 K C 2.196 178.762 176.600 -0.056 0.000 1.049 27 K CA 1.964 58.289 56.287 0.063 0.000 0.931 27 K CB 0.001 32.575 32.500 0.124 0.000 0.714 27 K HN 0.311 nan 8.250 nan 0.000 0.440 28 S N -0.182 115.491 115.700 -0.044 0.000 2.414 28 S HA -0.062 4.370 4.470 -0.063 0.000 0.227 28 S C 1.996 176.528 174.600 -0.115 0.000 1.022 28 S CA 0.948 59.100 58.200 -0.079 0.000 0.958 28 S CB -0.234 62.940 63.200 -0.044 0.000 0.797 28 S HN 0.147 nan 8.310 nan 0.000 0.493 29 V N 2.370 122.233 119.914 -0.085 0.000 2.287 29 V HA -0.196 3.887 4.120 -0.063 0.000 0.248 29 V C 2.902 178.896 176.094 -0.166 0.000 1.053 29 V CA 2.462 64.706 62.300 -0.094 0.000 1.027 29 V CB -1.631 30.163 31.823 -0.049 0.000 0.646 29 V HN 0.622 nan 8.190 nan 0.000 0.447 30 T N -0.488 113.946 114.554 -0.201 0.000 2.720 30 T HA -0.250 4.062 4.350 -0.063 0.000 0.268 30 T C 1.669 175.903 174.700 -0.777 0.000 1.037 30 T CA 1.654 63.547 62.100 -0.345 0.000 1.144 30 T CB -0.354 68.354 68.868 -0.267 0.000 0.864 30 T HN 0.579 nan 8.240 nan 0.000 0.444 31 E N 0.724 120.454 120.200 -0.782 0.000 2.515 31 E HA -0.072 4.241 4.350 -0.063 0.000 0.201 31 E C 2.049 178.322 176.600 -0.546 0.000 1.071 31 E CA 0.359 56.156 56.400 -1.005 0.000 0.880 31 E CB -0.037 29.404 29.700 -0.431 0.000 0.828 31 E HN 0.576 nan 8.360 nan 0.000 0.540 32 Q N -1.141 118.445 119.800 -0.356 0.000 2.424 32 Q HA 0.027 4.330 4.340 -0.063 0.000 0.204 32 Q C 1.315 177.280 176.000 -0.059 0.000 0.933 32 Q CA 0.496 56.214 55.803 -0.143 0.000 0.929 32 Q CB 0.758 29.436 28.738 -0.100 0.000 1.037 32 Q HN 0.421 nan 8.270 nan 0.000 0.511 33 G N 0.572 109.323 108.800 -0.082 0.000 2.268 33 G HA2 -0.326 3.596 3.960 -0.063 0.000 0.240 33 G HA3 -0.326 3.596 3.960 -0.063 0.000 0.240 33 G C 0.346 175.302 174.900 0.094 0.000 1.010 33 G CA -0.027 45.171 45.100 0.163 0.000 0.618 33 G HN 0.541 nan 8.290 nan 0.000 0.516 34 A N 0.563 123.395 122.820 0.020 0.000 2.445 34 A HA 0.535 4.817 4.320 -0.063 0.000 0.242 34 A C 0.595 178.192 177.584 0.022 0.000 1.075 34 A CA 0.823 52.873 52.037 0.020 0.000 0.777 34 A CB 0.233 19.235 19.000 0.003 0.000 1.013 34 A HN 0.735 nan 8.150 nan 0.000 0.493 35 E N 1.320 121.540 120.200 0.033 0.000 2.414 35 E HA 0.157 4.469 4.350 -0.063 0.000 0.263 35 E C -0.746 175.876 176.600 0.036 0.000 1.000 35 E CA -0.089 56.336 56.400 0.042 0.000 0.914 35 E CB 0.245 29.975 29.700 0.049 0.000 0.948 35 E HN 0.549 nan 8.360 nan 0.000 0.444 36 L N 3.824 125.081 121.223 0.058 0.000 2.367 36 L HA 0.072 4.374 4.340 -0.063 0.000 0.275 36 L C 0.862 177.754 176.870 0.037 0.000 1.129 36 L CA -0.207 54.664 54.840 0.052 0.000 0.839 36 L CB 1.112 43.229 42.059 0.097 0.000 1.133 36 L HN 0.578 nan 8.230 nan 0.000 0.453 37 S N 3.091 118.797 115.700 0.010 0.000 2.580 37 S HA -0.053 4.380 4.470 -0.063 0.000 0.266 37 S C 1.167 175.746 174.600 -0.037 0.000 1.354 37 S CA -0.018 58.177 58.200 -0.009 0.000 1.008 37 S CB 0.510 63.705 63.200 -0.009 0.000 0.898 37 S HN 0.859 nan 8.310 nan 0.000 0.555 38 N N 1.065 119.729 118.700 -0.060 0.000 2.422 38 N HA -0.083 4.619 4.740 -0.063 0.000 0.181 38 N C 1.426 176.877 175.510 -0.099 0.000 1.080 38 N CA 0.591 53.570 53.050 -0.119 0.000 0.893 38 N CB -0.220 38.164 38.487 -0.172 0.000 0.973 38 N HN 0.863 nan 8.380 nan 0.000 0.456 39 E N 1.167 121.337 120.200 -0.050 0.000 2.077 39 E HA -0.208 4.104 4.350 -0.063 0.000 0.193 39 E C 1.309 177.900 176.600 -0.015 0.000 0.989 39 E CA 1.148 57.531 56.400 -0.027 0.000 0.800 39 E CB 0.049 29.742 29.700 -0.013 0.000 0.746 39 E HN 0.477 nan 8.360 nan 0.000 0.452 40 E N 0.249 120.441 120.200 -0.012 0.000 2.072 40 E HA -0.180 4.133 4.350 -0.063 0.000 0.191 40 E C 2.252 178.867 176.600 0.026 0.000 0.985 40 E CA 0.933 57.339 56.400 0.010 0.000 0.801 40 E CB -0.110 29.596 29.700 0.010 0.000 0.750 40 E HN 0.145 nan 8.360 nan 0.000 0.452 41 R N 0.853 121.345 120.500 -0.014 0.000 2.081 41 R HA -0.155 4.147 4.340 -0.063 0.000 0.235 41 R C 1.686 177.996 176.300 0.016 0.000 1.131 41 R CA 1.603 57.692 56.100 -0.019 0.000 0.960 41 R CB -0.033 30.112 30.300 -0.259 0.000 0.856 41 R HN 0.106 nan 8.270 nan 0.000 0.436 42 N N 0.788 119.469 118.700 -0.032 0.000 2.142 42 N HA -0.129 4.574 4.740 -0.063 0.000 0.186 42 N C 1.866 177.445 175.510 0.114 0.000 1.023 42 N CA 1.169 54.257 53.050 0.063 0.000 0.852 42 N CB -0.286 38.213 38.487 0.021 0.000 0.998 42 N HN 0.235 nan 8.380 nan 0.000 0.424 43 L N 0.145 121.416 121.223 0.080 0.000 2.079 43 L HA -0.140 4.162 4.340 -0.063 0.000 0.210 43 L C 2.218 179.163 176.870 0.125 0.000 1.081 43 L CA 0.636 55.529 54.840 0.088 0.000 0.752 43 L CB -0.441 41.655 42.059 0.062 0.000 0.896 43 L HN 0.144 nan 8.230 nan 0.000 0.433 44 L N -0.839 120.478 121.223 0.157 0.000 2.046 44 L HA -0.209 4.094 4.340 -0.063 0.000 0.208 44 L C 2.726 179.780 176.870 0.306 0.000 1.077 44 L CA 1.940 56.920 54.840 0.234 0.000 0.747 44 L CB -0.468 41.730 42.059 0.232 0.000 0.896 44 L HN 0.174 nan 8.230 nan 0.000 0.432 45 S N -1.514 114.367 115.700 0.303 0.000 2.355 45 S HA -0.133 4.300 4.470 -0.063 0.000 0.222 45 S C 1.947 176.692 174.600 0.241 0.000 1.031 45 S CA 1.400 59.800 58.200 0.334 0.000 0.993 45 S CB -0.371 63.085 63.200 0.426 0.000 0.859 45 S HN 0.301 nan 8.310 nan 0.000 0.453 46 V N 2.198 122.211 119.914 0.164 0.000 2.343 46 V HA -0.127 3.956 4.120 -0.063 0.000 0.247 46 V C 2.856 178.956 176.094 0.010 0.000 1.051 46 V CA 1.787 64.126 62.300 0.064 0.000 1.036 46 V CB -1.342 30.508 31.823 0.045 0.000 0.654 46 V HN 0.608 nan 8.190 nan 0.000 0.451 47 A N -1.227 121.626 122.820 0.055 0.000 1.873 47 A HA -0.215 4.068 4.320 -0.063 0.000 0.215 47 A C 2.089 179.627 177.584 -0.077 0.000 1.186 47 A CA 1.806 53.828 52.037 -0.025 0.000 0.616 47 A CB -0.767 18.194 19.000 -0.065 0.000 0.823 47 A HN 0.565 nan 8.150 nan 0.000 0.442 48 Y N -0.116 120.232 120.300 0.080 0.000 2.314 48 Y HA -0.149 4.364 4.550 -0.062 0.000 0.293 48 Y C 2.448 178.455 175.900 0.177 0.000 1.129 48 Y CA 1.805 59.973 58.100 0.112 0.000 1.201 48 Y CB -0.013 38.486 38.460 0.065 0.000 0.999 48 Y HN 0.360 nan 8.280 nan 0.000 0.541 49 K N 0.727 121.300 120.400 0.288 0.000 2.057 49 K HA -0.203 4.080 4.320 -0.063 0.000 0.207 49 K C 1.305 177.894 176.600 -0.020 0.000 1.049 49 K CA 2.072 58.445 56.287 0.144 0.000 0.931 49 K CB -0.262 32.291 32.500 0.089 0.000 0.714 49 K HN 0.441 nan 8.250 nan 0.000 0.440 50 N N -0.219 118.404 118.700 -0.127 0.000 2.270 50 N HA -0.102 4.600 4.740 -0.063 0.000 0.181 50 N C 1.682 177.135 175.510 -0.096 0.000 1.016 50 N CA 0.826 53.721 53.050 -0.258 0.000 0.870 50 N CB 0.161 38.164 38.487 -0.806 0.000 0.979 50 N HN -0.054 nan 8.380 nan 0.000 0.431 51 V N 1.346 121.245 119.914 -0.025 0.000 2.307 51 V HA -0.185 3.897 4.120 -0.063 0.000 0.245 51 V C 2.406 178.533 176.094 0.056 0.000 1.045 51 V CA 1.541 63.860 62.300 0.033 0.000 1.024 51 V CB -0.503 31.314 31.823 -0.010 0.000 0.651 51 V HN 0.267 nan 8.190 nan 0.000 0.449 52 V N -0.503 119.467 119.914 0.093 0.000 2.548 52 V HA 0.040 4.122 4.120 -0.063 0.000 0.249 52 V C 2.496 178.537 176.094 -0.088 0.000 1.055 52 V CA 1.758 64.078 62.300 0.033 0.000 1.065 52 V CB -1.750 30.078 31.823 0.009 0.000 0.681 52 V HN 0.427 nan 8.190 nan 0.000 0.462 53 G N 0.498 109.230 108.800 -0.114 0.000 2.469 53 G HA2 -0.221 3.701 3.960 -0.063 0.000 0.219 53 G HA3 -0.221 3.701 3.960 -0.063 0.000 0.219 53 G C 1.721 176.583 174.900 -0.063 0.000 1.150 53 G CA 1.441 46.460 45.100 -0.134 0.000 0.763 53 G HN 0.817 nan 8.290 nan 0.000 0.561 54 A N 0.581 123.387 122.820 -0.022 0.000 1.902 54 A HA 0.004 4.286 4.320 -0.063 0.000 0.217 54 A C 2.492 180.086 177.584 0.017 0.000 1.181 54 A CA 1.971 54.015 52.037 0.011 0.000 0.623 54 A CB -0.330 18.694 19.000 0.039 0.000 0.818 54 A HN 0.280 nan 8.150 nan 0.000 0.443 55 R N -0.405 120.102 120.500 0.013 0.000 2.075 55 R HA 0.028 4.330 4.340 -0.063 0.000 0.232 55 R C 2.324 178.659 176.300 0.058 0.000 1.126 55 R CA 1.556 57.675 56.100 0.031 0.000 0.963 55 R CB -0.450 29.867 30.300 0.027 0.000 0.858 55 R HN 0.564 nan 8.270 nan 0.000 0.435 56 R N -0.625 119.871 120.500 -0.008 0.000 2.091 56 R HA -0.126 4.176 4.340 -0.063 0.000 0.238 56 R C 2.364 178.722 176.300 0.096 0.000 1.136 56 R CA 1.823 57.920 56.100 -0.005 0.000 0.959 56 R CB -0.421 29.788 30.300 -0.152 0.000 0.856 56 R HN 0.226 nan 8.270 nan 0.000 0.437 57 S N -0.134 115.597 115.700 0.051 0.000 2.395 57 S HA -0.056 4.377 4.470 -0.063 0.000 0.225 57 S C 1.887 176.535 174.600 0.081 0.000 1.027 57 S CA 1.252 59.492 58.200 0.066 0.000 0.965 57 S CB 0.032 63.251 63.200 0.031 0.000 0.812 57 S HN 0.231 nan 8.310 nan 0.000 0.482 58 S N 0.547 116.288 115.700 0.069 0.000 2.368 58 S HA -0.107 4.326 4.470 -0.063 0.000 0.225 58 S C 1.201 175.836 174.600 0.059 0.000 1.030 58 S CA 1.236 59.463 58.200 0.044 0.000 0.999 58 S CB -0.789 62.413 63.200 0.003 0.000 0.844 58 S HN 0.793 nan 8.310 nan 0.000 0.459 59 W N 2.990 124.253 121.300 -0.062 0.000 2.301 59 W HA -0.222 4.400 4.660 -0.063 0.000 0.325 59 W C 2.388 178.893 176.519 -0.023 0.000 1.250 59 W CA 1.713 59.027 57.345 -0.052 0.000 1.261 59 W CB -0.342 29.097 29.460 -0.036 0.000 1.157 59 W HN 0.118 nan 8.180 nan 0.000 0.473 60 R N -0.499 120.191 120.500 0.316 0.000 2.103 60 R HA -0.207 4.095 4.340 -0.063 0.000 0.242 60 R C 1.945 178.209 176.300 -0.061 0.000 1.142 60 R CA 2.109 58.297 56.100 0.147 0.000 0.960 60 R CB -1.207 29.226 30.300 0.221 0.000 0.858 60 R HN 0.223 nan 8.270 nan 0.000 0.439 61 V N 0.379 120.275 119.914 -0.029 0.000 2.358 61 V HA -0.185 3.897 4.120 -0.063 0.000 0.246 61 V C 2.281 178.318 176.094 -0.095 0.000 1.047 61 V CA 1.559 63.835 62.300 -0.040 0.000 1.035 61 V CB -0.210 31.613 31.823 0.001 0.000 0.658 61 V HN 0.130 nan 8.190 nan 0.000 0.452 62 V N -0.660 119.165 119.914 -0.148 0.000 2.591 62 V HA -0.161 3.921 4.120 -0.063 0.000 0.249 62 V C 2.606 178.541 176.094 -0.266 0.000 1.053 62 V CA 1.818 64.029 62.300 -0.148 0.000 1.068 62 V CB -0.175 31.581 31.823 -0.113 0.000 0.689 62 V HN 0.615 nan 8.190 nan 0.000 0.462 63 S N -0.059 115.331 115.700 -0.516 0.000 2.359 63 S HA -0.283 4.149 4.470 -0.063 0.000 0.222 63 S C 2.319 176.730 174.600 -0.316 0.000 1.038 63 S CA 2.390 60.220 58.200 -0.617 0.000 1.051 63 S CB -0.515 61.919 63.200 -1.276 0.000 0.944 63 S HN 0.506 nan 8.310 nan 0.000 0.433 64 S N 0.577 116.136 115.700 -0.235 0.000 2.392 64 S HA -0.106 4.326 4.470 -0.063 0.000 0.232 64 S C 1.694 176.243 174.600 -0.086 0.000 1.041 64 S CA 1.701 59.832 58.200 -0.116 0.000 1.026 64 S CB -0.551 62.608 63.200 -0.069 0.000 0.845 64 S HN 0.573 nan 8.310 nan 0.000 0.465 65 I N 0.609 121.126 120.570 -0.088 0.000 2.333 65 I HA -0.110 4.023 4.170 -0.063 0.000 0.246 65 I C 2.508 178.591 176.117 -0.057 0.000 1.106 65 I CA 1.094 62.361 61.300 -0.054 0.000 1.411 65 I CB -0.340 37.640 38.000 -0.034 0.000 1.082 65 I HN 0.364 nan 8.210 nan 0.000 0.420 66 E N 1.019 121.170 120.200 -0.082 0.000 2.065 66 E HA -0.302 4.010 4.350 -0.063 0.000 0.201 66 E C 1.151 177.718 176.600 -0.055 0.000 1.016 66 E CA 1.317 57.674 56.400 -0.070 0.000 0.818 66 E CB 0.021 29.660 29.700 -0.102 0.000 0.749 66 E HN 0.299 nan 8.360 nan 0.000 0.453 67 Q N -0.083 119.678 119.800 -0.066 0.000 3.004 67 Q HA 0.159 4.461 4.340 -0.063 0.000 0.256 67 Q C -0.617 175.364 176.000 -0.032 0.000 1.387 67 Q CA 1.151 56.928 55.803 -0.044 0.000 0.962 67 Q CB 0.431 29.141 28.738 -0.046 0.000 1.676 67 Q HN 0.313 nan 8.270 nan 0.000 0.568 68 K N -0.990 119.395 120.400 -0.025 0.000 3.088 68 K HA 0.029 4.312 4.320 -0.063 0.000 0.086 68 K C -0.277 176.313 176.600 -0.016 0.000 1.123 68 K CA 0.323 56.599 56.287 -0.019 0.000 0.807 68 K CB -1.305 31.183 32.500 -0.020 0.000 1.954 68 K HN 0.353 nan 8.250 nan 0.000 0.444 69 T N -0.977 113.567 114.554 -0.016 0.000 3.226 69 T HA 0.657 4.970 4.350 -0.063 0.000 0.378 69 T C -0.441 174.253 174.700 -0.010 0.000 1.380 69 T CA -0.391 61.701 62.100 -0.013 0.000 1.396 69 T CB 0.317 69.176 68.868 -0.015 0.000 1.044 69 T HN 0.398 nan 8.240 nan 0.000 0.586 74 K N 0.297 120.694 120.400 -0.005 0.000 2.459 74 K HA 0.150 4.433 4.320 -0.063 0.000 0.193 74 K C 1.921 178.516 176.600 -0.008 0.000 1.030 74 K CA 1.580 57.864 56.287 -0.005 0.000 1.026 74 K CB -0.440 32.056 32.500 -0.006 0.000 0.809 74 K HN 0.376 nan 8.250 nan 0.000 0.504 75 K N -0.111 120.283 120.400 -0.010 0.000 2.097 75 K HA -0.152 4.131 4.320 -0.063 0.000 0.206 75 K C 2.434 179.029 176.600 -0.009 0.000 1.049 75 K CA 1.564 57.844 56.287 -0.012 0.000 0.933 75 K CB 0.069 32.562 32.500 -0.013 0.000 0.717 75 K HN 0.564 nan 8.250 nan 0.000 0.442 76 Q N 0.135 119.931 119.800 -0.007 0.000 2.123 76 Q HA -0.196 4.106 4.340 -0.063 0.000 0.199 76 Q C 2.296 178.296 176.000 -0.000 0.000 0.966 76 Q CA 1.330 57.130 55.803 -0.007 0.000 0.845 76 Q CB 0.188 28.922 28.738 -0.007 0.000 0.907 76 Q HN 0.189 nan 8.270 nan 0.000 0.439 77 Q N 0.299 120.101 119.800 0.002 0.000 2.030 77 Q HA -0.219 4.083 4.340 -0.063 0.000 0.204 77 Q C 1.966 177.974 176.000 0.014 0.000 0.986 77 Q CA 1.950 57.758 55.803 0.008 0.000 0.843 77 Q CB -0.477 28.265 28.738 0.006 0.000 0.904 77 Q HN 0.674 nan 8.270 nan 0.000 0.420 78 M N -0.426 119.178 119.600 0.006 0.000 2.065 78 M HA -0.142 4.301 4.480 -0.063 0.000 0.259 78 M C 2.311 178.630 176.300 0.031 0.000 1.069 78 M CA 2.178 57.481 55.300 0.004 0.000 1.110 78 M CB -0.539 32.047 32.600 -0.023 0.000 1.328 78 M HN 0.533 nan 8.290 nan 0.000 0.405 79 A N 0.087 122.922 122.820 0.024 0.000 1.908 79 A HA -0.224 4.058 4.320 -0.063 0.000 0.218 79 A C 2.140 179.748 177.584 0.039 0.000 1.181 79 A CA 2.317 54.378 52.037 0.041 0.000 0.627 79 A CB -1.061 17.940 19.000 0.002 0.000 0.818 79 A HN 0.558 nan 8.150 nan 0.000 0.445 80 R N -0.141 120.372 120.500 0.021 0.000 2.073 80 R HA -0.137 4.165 4.340 -0.063 0.000 0.234 80 R C 2.038 178.369 176.300 0.052 0.000 1.134 80 R CA 2.105 58.216 56.100 0.019 0.000 0.952 80 R CB -1.170 29.141 30.300 0.018 0.000 0.850 80 R HN 0.829 nan 8.270 nan 0.000 0.433 81 E N -1.374 118.869 120.200 0.073 0.000 2.153 81 E HA -0.168 4.145 4.350 -0.063 0.000 0.194 81 E C 1.792 178.488 176.600 0.160 0.000 0.988 81 E CA 1.516 57.973 56.400 0.096 0.000 0.811 81 E CB -0.222 29.526 29.700 0.081 0.000 0.746 81 E HN 0.529 nan 8.360 nan 0.000 0.466 82 Y N 1.399 121.698 120.300 -0.001 0.000 2.206 82 Y HA -0.065 4.448 4.550 -0.062 0.000 0.292 82 Y C 2.359 178.262 175.900 0.005 0.000 1.123 82 Y CA 1.295 59.396 58.100 0.002 0.000 1.142 82 Y CB -0.156 38.298 38.460 -0.011 0.000 1.006 82 Y HN -0.178 nan 8.280 nan 0.000 0.518 83 R N 0.616 121.107 120.500 -0.016 0.000 2.112 83 R HA -0.242 4.061 4.340 -0.063 0.000 0.242 83 R C 1.982 178.298 176.300 0.027 0.000 1.137 83 R CA 2.464 58.502 56.100 -0.104 0.000 0.944 83 R CB -0.385 29.798 30.300 -0.195 0.000 0.857 83 R HN 0.442 nan 8.270 nan 0.000 0.435 84 E N 0.054 120.291 120.200 0.062 0.000 2.110 84 E HA -0.212 4.100 4.350 -0.063 0.000 0.193 84 E C 1.996 178.643 176.600 0.079 0.000 0.988 84 E CA 1.254 57.712 56.400 0.096 0.000 0.804 84 E CB -0.037 29.713 29.700 0.083 0.000 0.745 84 E HN 0.365 nan 8.360 nan 0.000 0.458 85 K N 1.043 121.475 120.400 0.053 0.000 2.097 85 K HA -0.136 4.146 4.320 -0.063 0.000 0.205 85 K C 1.988 178.589 176.600 0.002 0.000 1.050 85 K CA 0.961 57.272 56.287 0.040 0.000 0.938 85 K CB 0.016 32.562 32.500 0.077 0.000 0.718 85 K HN 0.067 nan 8.250 nan 0.000 0.442 86 I N 1.140 121.677 120.570 -0.054 0.000 2.233 86 I HA -0.211 3.921 4.170 -0.063 0.000 0.243 86 I C 2.257 178.428 176.117 0.090 0.000 1.093 86 I CA 1.161 62.439 61.300 -0.035 0.000 1.380 86 I CB -0.219 37.721 38.000 -0.101 0.000 1.067 86 I HN 0.251 nan 8.210 nan 0.000 0.413 87 E N 0.260 120.573 120.200 0.187 0.000 2.086 87 E HA -0.313 4.000 4.350 -0.063 0.000 0.200 87 E C 2.223 178.870 176.600 0.078 0.000 1.012 87 E CA 2.308 58.812 56.400 0.172 0.000 0.812 87 E CB -0.208 29.627 29.700 0.225 0.000 0.743 87 E HN 0.589 nan 8.360 nan 0.000 0.453 88 T N -0.864 113.732 114.554 0.071 0.000 2.812 88 T HA -0.151 4.162 4.350 -0.063 0.000 0.264 88 T C 1.654 176.380 174.700 0.043 0.000 1.042 88 T CA 1.331 63.462 62.100 0.051 0.000 1.140 88 T CB -0.192 68.706 68.868 0.050 0.000 0.870 88 T HN 0.143 nan 8.240 nan 0.000 0.445 89 E N 0.793 121.018 120.200 0.043 0.000 2.114 89 E HA -0.156 4.156 4.350 -0.063 0.000 0.199 89 E C 2.205 178.833 176.600 0.047 0.000 1.008 89 E CA 1.576 58.001 56.400 0.043 0.000 0.810 89 E CB -0.407 29.314 29.700 0.036 0.000 0.739 89 E HN 0.512 nan 8.360 nan 0.000 0.456 90 L N 0.635 121.883 121.223 0.041 0.000 2.093 90 L HA -0.155 4.147 4.340 -0.063 0.000 0.208 90 L C 2.460 179.354 176.870 0.039 0.000 1.085 90 L CA 1.164 56.025 54.840 0.035 0.000 0.755 90 L CB 0.012 42.069 42.059 -0.003 0.000 0.904 90 L HN 0.002 nan 8.230 nan 0.000 0.435 91 R N -0.319 120.195 120.500 0.024 0.000 2.092 91 R HA -0.134 4.168 4.340 -0.063 0.000 0.231 91 R C 1.766 178.078 176.300 0.020 0.000 1.119 91 R CA 1.425 57.536 56.100 0.018 0.000 0.970 91 R CB -0.273 30.036 30.300 0.015 0.000 0.864 91 R HN 0.408 nan 8.270 nan 0.000 0.440 92 D N 0.605 121.024 120.400 0.030 0.000 2.178 92 D HA -0.129 4.473 4.640 -0.063 0.000 0.201 92 D C 1.766 178.091 176.300 0.043 0.000 0.980 92 D CA 1.085 55.104 54.000 0.031 0.000 0.842 92 D CB -0.046 40.778 40.800 0.039 0.000 0.948 92 D HN 0.214 nan 8.370 nan 0.000 0.472 93 I N 0.280 120.894 120.570 0.073 0.000 2.233 93 I HA -0.237 3.896 4.170 -0.063 0.000 0.243 93 I C 2.323 178.469 176.117 0.048 0.000 1.093 93 I CA 0.690 62.062 61.300 0.121 0.000 1.380 93 I CB -0.069 38.044 38.000 0.188 0.000 1.067 93 I HN 0.049 nan 8.210 nan 0.000 0.413 94 C N 0.567 119.911 119.300 0.074 0.000 2.440 94 C HA -0.079 4.343 4.460 -0.063 0.000 0.278 94 C C 2.577 177.479 174.990 -0.148 0.000 1.295 94 C CA 0.372 59.409 59.018 0.032 0.000 1.738 94 C CB -1.459 26.348 27.740 0.113 0.000 1.987 94 C HN 0.530 nan 8.230 nan 0.000 0.492 95 N N 1.321 119.960 118.700 -0.102 0.000 2.104 95 N HA -0.140 4.563 4.740 -0.063 0.000 0.190 95 N C 1.257 176.679 175.510 -0.147 0.000 1.024 95 N CA 1.629 54.608 53.050 -0.119 0.000 0.853 95 N CB -0.590 37.863 38.487 -0.056 0.000 1.008 95 N HN 0.558 nan 8.380 nan 0.000 0.424 96 D N 0.144 120.462 120.400 -0.136 0.000 2.092 96 D HA -0.080 4.522 4.640 -0.063 0.000 0.193 96 D C 1.994 178.109 176.300 -0.309 0.000 0.994 96 D CA 0.764 54.673 54.000 -0.151 0.000 0.828 96 D CB 0.075 40.829 40.800 -0.077 0.000 0.963 96 D HN -0.074 nan 8.370 nan 0.000 0.450 97 V N 0.445 120.038 119.914 -0.535 0.000 2.261 97 V HA -0.226 3.857 4.120 -0.063 0.000 0.246 97 V C 2.585 178.396 176.094 -0.472 0.000 1.047 97 V CA 1.231 63.088 62.300 -0.738 0.000 1.015 97 V CB -0.548 30.543 31.823 -1.220 0.000 0.642 97 V HN 0.308 nan 8.190 nan 0.000 0.446 98 L N 0.880 121.852 121.223 -0.418 0.000 2.051 98 L HA -0.256 4.047 4.340 -0.063 0.000 0.214 98 L C 2.669 179.420 176.870 -0.198 0.000 1.076 98 L CA 2.236 56.886 54.840 -0.318 0.000 0.758 98 L CB -0.703 41.127 42.059 -0.382 0.000 0.890 98 L HN 0.608 nan 8.230 nan 0.000 0.433 99 S N -1.013 114.585 115.700 -0.169 0.000 2.446 99 S HA -0.084 4.349 4.470 -0.063 0.000 0.225 99 S C 1.865 176.422 174.600 -0.070 0.000 1.016 99 S CA 0.265 58.403 58.200 -0.103 0.000 0.943 99 S CB -0.218 62.938 63.200 -0.073 0.000 0.786 99 S HN 0.200 nan 8.310 nan 0.000 0.508 100 L N 1.202 122.380 121.223 -0.074 0.000 2.156 100 L HA 0.305 4.607 4.340 -0.063 0.000 0.208 100 L C 2.268 179.121 176.870 -0.027 0.000 1.095 100 L CA 1.187 56.049 54.840 0.038 0.000 0.770 100 L CB -0.779 41.228 42.059 -0.086 0.000 0.914 100 L HN 0.352 nan 8.230 nan 0.000 0.439 101 L N -1.288 119.855 121.223 -0.133 0.000 2.027 101 L HA -0.146 4.157 4.340 -0.063 0.000 0.206 101 L C 2.526 179.321 176.870 -0.125 0.000 1.074 101 L CA 0.881 55.630 54.840 -0.151 0.000 0.745 101 L CB -0.469 41.507 42.059 -0.139 0.000 0.898 101 L HN 0.194 nan 8.230 nan 0.000 0.433 102 E N 0.138 120.272 120.200 -0.109 0.000 2.077 102 E HA -0.247 4.066 4.350 -0.063 0.000 0.193 102 E C 2.078 178.579 176.600 -0.166 0.000 0.989 102 E CA 1.246 57.580 56.400 -0.110 0.000 0.800 102 E CB -0.028 29.619 29.700 -0.088 0.000 0.746 102 E HN 0.375 nan 8.360 nan 0.000 0.452 103 K N -0.961 119.305 120.400 -0.223 0.000 2.098 103 K HA -0.011 4.272 4.320 -0.063 0.000 0.203 103 K C 1.701 177.920 176.600 -0.636 0.000 1.051 103 K CA 0.784 56.785 56.287 -0.476 0.000 0.957 103 K CB 0.134 32.251 32.500 -0.640 0.000 0.738 103 K HN -0.009 nan 8.250 nan 0.000 0.447 104 F N -0.432 119.440 119.950 -0.130 0.000 2.537 104 F HA 0.157 4.646 4.527 -0.063 0.000 0.277 104 F C 1.730 177.409 175.800 -0.202 0.000 1.013 104 F CA -0.149 57.768 58.000 -0.138 0.000 1.332 104 F CB -0.072 38.853 39.000 -0.125 0.000 1.108 104 F HN -0.160 nan 8.300 nan 0.000 0.679 105 L N -0.167 120.979 121.223 -0.127 0.000 2.084 105 L HA -0.024 4.279 4.340 -0.063 0.000 0.202 105 L C 2.208 178.823 176.870 -0.425 0.000 1.074 105 L CA 1.065 55.605 54.840 -0.500 0.000 0.757 105 L CB -0.569 40.909 42.059 -0.968 0.000 0.918 105 L HN 0.059 nan 8.230 nan 0.000 0.444 106 I N 0.126 120.549 120.570 -0.245 0.000 2.179 106 I HA -0.193 3.939 4.170 -0.063 0.000 0.242 106 I C -0.433 175.666 176.117 -0.029 0.000 1.088 106 I CA 1.475 62.738 61.300 -0.061 0.000 1.357 106 I CB -1.124 36.859 38.000 -0.028 0.000 1.051 106 I HN 0.201 nan 8.210 nan 0.000 0.409 107 P HA -0.079 nan 4.420 nan 0.000 0.226 107 P C 0.926 178.217 177.300 -0.015 0.000 1.153 107 P CA 1.198 64.274 63.100 -0.041 0.000 0.777 107 P CB -0.052 31.604 31.700 -0.074 0.000 0.794 108 N N -0.742 117.951 118.700 -0.011 0.000 2.336 108 N HA 0.095 4.797 4.740 -0.063 0.000 0.189 108 N C 0.258 175.800 175.510 0.055 0.000 1.113 108 N CA 0.004 53.066 53.050 0.021 0.000 0.858 108 N CB -0.242 38.262 38.487 0.029 0.000 0.970 108 N HN -0.033 nan 8.380 nan 0.000 0.471 109 A N 0.437 123.305 122.820 0.079 0.000 2.395 109 A HA 0.278 4.561 4.320 -0.063 0.000 0.286 109 A C 1.291 178.926 177.584 0.085 0.000 1.193 109 A CA -0.208 51.915 52.037 0.143 0.000 0.852 109 A CB 0.126 19.262 19.000 0.226 0.000 1.118 109 A HN 0.305 nan 8.150 nan 0.000 0.524 110 S N 2.531 118.273 115.700 0.071 0.000 2.387 110 S HA 0.014 4.447 4.470 -0.063 0.000 0.221 110 S C 0.711 175.332 174.600 0.035 0.000 1.041 110 S CA 0.427 58.653 58.200 0.043 0.000 0.959 110 S CB -0.272 62.949 63.200 0.034 0.000 0.843 110 S HN 0.785 nan 8.310 nan 0.000 0.488 111 Q N 0.121 119.941 119.800 0.034 0.000 2.248 111 Q HA 0.783 5.085 4.340 -0.063 0.000 0.263 111 Q C 1.098 177.107 176.000 0.015 0.000 1.007 111 Q CA -0.204 55.610 55.803 0.019 0.000 0.877 111 Q CB 1.272 30.017 28.738 0.010 0.000 1.315 111 Q HN 0.232 nan 8.270 nan 0.000 0.454 112 A N 1.102 123.922 122.820 0.001 0.000 1.915 112 A HA -0.339 3.944 4.320 -0.063 0.000 0.220 112 A C 1.916 179.483 177.584 -0.027 0.000 1.198 112 A CA 2.313 54.344 52.037 -0.010 0.000 0.647 112 A CB -0.676 18.309 19.000 -0.025 0.000 0.825 112 A HN 0.970 nan 8.150 nan 0.000 0.456 113 E N -0.305 119.862 120.200 -0.055 0.000 2.065 113 E HA -0.222 4.091 4.350 -0.063 0.000 0.201 113 E C 2.208 178.781 176.600 -0.044 0.000 1.016 113 E CA 1.843 58.189 56.400 -0.090 0.000 0.818 113 E CB -0.162 29.491 29.700 -0.079 0.000 0.749 113 E HN 0.607 nan 8.360 nan 0.000 0.453 114 S N 0.390 116.068 115.700 -0.038 0.000 2.402 114 S HA -0.072 4.360 4.470 -0.063 0.000 0.229 114 S C 1.763 176.387 174.600 0.040 0.000 1.021 114 S CA 0.524 58.675 58.200 -0.082 0.000 0.974 114 S CB -0.052 63.156 63.200 0.013 0.000 0.800 114 S HN 0.172 nan 8.310 nan 0.000 0.484 115 K N 1.205 121.659 120.400 0.090 0.000 2.026 115 K HA -0.040 4.242 4.320 -0.063 0.000 0.208 115 K C 2.134 178.791 176.600 0.095 0.000 1.048 115 K CA 1.093 57.453 56.287 0.121 0.000 0.929 115 K CB -0.753 31.790 32.500 0.071 0.000 0.713 115 K HN 0.265 nan 8.250 nan 0.000 0.439 116 V N 1.072 121.016 119.914 0.050 0.000 2.295 116 V HA -0.241 3.841 4.120 -0.063 0.000 0.246 116 V C 2.157 178.280 176.094 0.048 0.000 1.049 116 V CA 1.724 64.048 62.300 0.041 0.000 1.024 116 V CB -0.618 31.212 31.823 0.011 0.000 0.648 116 V HN 0.164 nan 8.190 nan 0.000 0.447 117 F N 0.214 120.086 119.950 -0.130 0.000 2.043 117 F HA -0.270 4.221 4.527 -0.059 0.000 0.297 117 F C 2.317 178.033 175.800 -0.139 0.000 1.121 117 F CA 2.078 59.961 58.000 -0.194 0.000 1.199 117 F CB -0.393 38.366 39.000 -0.401 0.000 0.968 117 F HN 0.150 nan 8.300 nan 0.000 0.478 118 Y N 0.048 120.501 120.300 0.254 0.000 2.263 118 Y HA -0.097 4.414 4.550 -0.064 0.000 0.292 118 Y C 2.306 178.198 175.900 -0.013 0.000 1.130 118 Y CA 1.068 59.247 58.100 0.132 0.000 1.179 118 Y CB -1.041 37.501 38.460 0.137 0.000 0.998 118 Y HN 0.056 nan 8.280 nan 0.000 0.532 119 L N 0.034 121.328 121.223 0.120 0.000 2.131 119 L HA -0.232 4.070 4.340 -0.063 0.000 0.210 119 L C 2.525 179.324 176.870 -0.118 0.000 1.092 119 L CA 1.498 56.334 54.840 -0.008 0.000 0.759 119 L CB -0.451 41.600 42.059 -0.013 0.000 0.903 119 L HN 0.148 nan 8.230 nan 0.000 0.435 120 K N 0.351 120.698 120.400 -0.089 0.000 2.026 120 K HA -0.240 4.042 4.320 -0.063 0.000 0.208 120 K C 2.241 178.728 176.600 -0.188 0.000 1.048 120 K CA 1.680 57.904 56.287 -0.105 0.000 0.929 120 K CB -0.106 32.334 32.500 -0.099 0.000 0.713 120 K HN 0.148 nan 8.250 nan 0.000 0.439 121 M N 0.890 120.403 119.600 -0.145 0.000 2.159 121 M HA -0.188 4.255 4.480 -0.063 0.000 0.263 121 M C 2.196 178.481 176.300 -0.025 0.000 1.063 121 M CA 1.602 56.881 55.300 -0.034 0.000 1.110 121 M CB -0.035 32.606 32.600 0.068 0.000 1.374 121 M HN 0.087 nan 8.290 nan 0.000 0.411 122 K N -0.413 119.928 120.400 -0.099 0.000 2.026 122 K HA -0.134 4.149 4.320 -0.063 0.000 0.208 122 K C 1.843 178.271 176.600 -0.287 0.000 1.048 122 K CA 1.672 57.877 56.287 -0.136 0.000 0.929 122 K CB -0.512 31.945 32.500 -0.072 0.000 0.713 122 K HN 0.454 nan 8.250 nan 0.000 0.439 123 G N 1.240 109.654 108.800 -0.643 0.000 2.476 123 G HA2 -0.290 3.633 3.960 -0.063 0.000 0.218 123 G HA3 -0.290 3.633 3.960 -0.063 0.000 0.218 123 G C 1.044 175.343 174.900 -1.002 0.000 1.164 123 G CA 1.317 45.559 45.100 -1.429 0.000 0.768 123 G HN 0.372 nan 8.290 nan 0.000 0.560 124 D N -0.013 120.013 120.400 -0.624 0.000 2.084 124 D HA -0.100 4.502 4.640 -0.063 0.000 0.194 124 D C 2.195 177.812 176.300 -1.139 0.000 0.990 124 D CA 0.975 54.573 54.000 -0.670 0.000 0.826 124 D CB -0.418 40.047 40.800 -0.558 0.000 0.971 124 D HN 0.441 nan 8.370 nan 0.000 0.453 125 Y N -0.144 119.760 120.300 -0.660 0.000 2.242 125 Y HA -0.159 4.354 4.550 -0.061 0.000 0.291 125 Y C 2.365 177.979 175.900 -0.476 0.000 1.137 125 Y CA 0.850 58.636 58.100 -0.523 0.000 1.181 125 Y CB -0.652 37.613 38.460 -0.326 0.000 0.989 125 Y HN 0.072 nan 8.280 nan 0.000 0.527 126 Y N -0.326 119.839 120.300 -0.226 0.000 2.165 126 Y HA -0.305 4.208 4.550 -0.062 0.000 0.286 126 Y C 2.725 178.521 175.900 -0.173 0.000 1.155 126 Y CA 1.695 59.682 58.100 -0.188 0.000 1.164 126 Y CB -0.311 38.018 38.460 -0.220 0.000 0.978 126 Y HN -0.012 nan 8.280 nan 0.000 0.513 127 R N -0.415 120.000 120.500 -0.143 0.000 2.081 127 R HA -0.220 4.082 4.340 -0.063 0.000 0.235 127 R C 1.780 178.064 176.300 -0.028 0.000 1.131 127 R CA 1.926 58.014 56.100 -0.021 0.000 0.960 127 R CB -0.536 29.787 30.300 0.038 0.000 0.856 127 R HN 0.302 nan 8.270 nan 0.000 0.436 128 Y N 0.751 121.009 120.300 -0.070 0.000 2.224 128 Y HA -0.133 4.379 4.550 -0.062 0.000 0.289 128 Y C 2.118 177.941 175.900 -0.129 0.000 1.146 128 Y CA 0.646 58.669 58.100 -0.128 0.000 1.182 128 Y CB -0.643 37.708 38.460 -0.182 0.000 0.983 128 Y HN 0.049 nan 8.280 nan 0.000 0.524 129 L N -0.607 120.642 121.223 0.044 0.000 2.017 129 L HA -0.217 4.085 4.340 -0.063 0.000 0.208 129 L C 2.684 179.552 176.870 -0.003 0.000 1.073 129 L CA 1.218 56.064 54.840 0.010 0.000 0.745 129 L CB -0.914 41.172 42.059 0.045 0.000 0.894 129 L HN 0.239 nan 8.230 nan 0.000 0.432 130 A N -0.079 122.765 122.820 0.041 0.000 1.940 130 A HA -0.254 4.028 4.320 -0.063 0.000 0.219 130 A C 2.073 179.637 177.584 -0.033 0.000 1.176 130 A CA 1.757 53.813 52.037 0.033 0.000 0.631 130 A CB -0.535 18.522 19.000 0.094 0.000 0.814 130 A HN 0.460 nan 8.150 nan 0.000 0.446 131 E N -1.227 118.932 120.200 -0.068 0.000 2.273 131 E HA -0.112 4.201 4.350 -0.063 0.000 0.198 131 E C 1.130 177.503 176.600 -0.379 0.000 1.002 131 E CA 1.185 57.481 56.400 -0.174 0.000 0.828 131 E CB -0.046 29.532 29.700 -0.204 0.000 0.747 131 E HN 0.380 nan 8.360 nan 0.000 0.491 132 V N -0.502 119.190 119.914 -0.371 0.000 3.398 132 V HA 0.255 4.338 4.120 -0.063 0.000 0.298 132 V C 0.005 176.023 176.094 -0.127 0.000 1.496 132 V CA 0.210 62.203 62.300 -0.512 0.000 1.044 132 V CB 0.923 32.322 31.823 -0.706 0.000 0.880 132 V HN 0.133 nan 8.190 nan 0.000 0.443 133 A N 0.621 123.404 122.820 -0.061 0.000 2.327 133 A HA 0.863 5.146 4.320 -0.063 0.000 0.283 133 A C 0.156 177.764 177.584 0.041 0.000 1.127 133 A CA 0.536 52.577 52.037 0.007 0.000 0.810 133 A CB 0.835 19.843 19.000 0.013 0.000 1.066 133 A HN 0.584 nan 8.150 nan 0.000 0.492 134 A N 1.081 123.934 122.820 0.055 0.000 2.344 134 A HA 0.970 5.253 4.320 -0.063 0.000 0.307 134 A C 0.784 178.392 177.584 0.040 0.000 1.151 134 A CA 0.181 52.252 52.037 0.056 0.000 0.842 134 A CB 0.613 19.656 19.000 0.072 0.000 1.350 134 A HN 2.853 nan 8.150 nan 0.000 0.459 135 G N -1.131 107.689 108.800 0.034 0.000 2.512 135 G HA2 0.134 4.056 3.960 -0.063 0.000 0.240 135 G HA3 0.134 4.056 3.960 -0.063 0.000 0.240 135 G C 0.614 175.525 174.900 0.019 0.000 1.246 135 G CA 1.049 46.165 45.100 0.026 0.000 0.919 135 G HN 1.720 nan 8.290 nan 0.000 0.577 136 D N -0.750 119.660 120.400 0.016 0.000 2.271 136 D HA 0.220 4.823 4.640 -0.063 0.000 0.206 136 D C 1.850 178.156 176.300 0.010 0.000 0.967 136 D CA 1.634 55.640 54.000 0.010 0.000 0.867 136 D CB -0.407 40.398 40.800 0.008 0.000 0.960 136 D HN 0.640 nan 8.370 nan 0.000 0.509 137 D N 0.201 120.610 120.400 0.015 0.000 2.192 137 D HA -0.239 4.364 4.640 -0.063 0.000 0.189 137 D C 1.975 178.285 176.300 0.017 0.000 1.007 137 D CA 2.001 56.013 54.000 0.019 0.000 0.859 137 D CB -0.054 40.762 40.800 0.027 0.000 0.936 137 D HN 0.509 nan 8.370 nan 0.000 0.447 138 K N 0.197 120.608 120.400 0.018 0.000 2.001 138 K HA -0.255 4.028 4.320 -0.063 0.000 0.214 138 K C 2.297 178.904 176.600 0.011 0.000 1.050 138 K CA 2.465 58.763 56.287 0.018 0.000 0.934 138 K CB -0.193 32.317 32.500 0.017 0.000 0.718 138 K HN 0.123 nan 8.250 nan 0.000 0.443 139 K N 0.294 120.697 120.400 0.004 0.000 2.211 139 K HA -0.064 4.219 4.320 -0.063 0.000 0.204 139 K C 2.119 178.712 176.600 -0.012 0.000 1.047 139 K CA 1.818 58.105 56.287 0.000 0.000 0.935 139 K CB -1.284 31.215 32.500 -0.002 0.000 0.728 139 K HN 0.588 nan 8.250 nan 0.000 0.452 140 G N 0.287 109.074 108.800 -0.022 0.000 2.426 140 G HA2 0.007 3.930 3.960 -0.063 0.000 0.214 140 G HA3 0.007 3.930 3.960 -0.063 0.000 0.214 140 G C 1.578 176.417 174.900 -0.101 0.000 1.156 140 G CA 0.592 45.658 45.100 -0.056 0.000 0.802 140 G HN 0.349 nan 8.290 nan 0.000 0.534 141 I N 1.261 121.801 120.570 -0.049 0.000 2.179 141 I HA -0.117 4.016 4.170 -0.063 0.000 0.242 141 I C 2.988 179.074 176.117 -0.051 0.000 1.088 141 I CA 0.680 61.962 61.300 -0.030 0.000 1.357 141 I CB -1.182 36.867 38.000 0.081 0.000 1.051 141 I HN 0.009 nan 8.210 nan 0.000 0.409 142 V N 1.022 120.949 119.914 0.023 0.000 2.282 142 V HA -0.302 3.781 4.120 -0.063 0.000 0.249 142 V C 2.259 178.385 176.094 0.053 0.000 1.057 142 V CA 2.057 64.426 62.300 0.114 0.000 1.032 142 V CB -0.579 31.316 31.823 0.120 0.000 0.645 142 V HN 0.372 nan 8.190 nan 0.000 0.447 143 D N -1.029 119.350 120.400 -0.035 0.000 2.149 143 D HA -0.115 4.488 4.640 -0.063 0.000 0.201 143 D C 2.391 178.575 176.300 -0.193 0.000 0.972 143 D CA 0.762 54.724 54.000 -0.064 0.000 0.835 143 D CB -0.126 40.642 40.800 -0.055 0.000 0.966 143 D HN 0.477 nan 8.370 nan 0.000 0.476 144 Q N 0.452 120.052 119.800 -0.334 0.000 2.077 144 Q HA -0.157 4.145 4.340 -0.063 0.000 0.206 144 Q C 2.195 177.866 176.000 -0.548 0.000 0.989 144 Q CA 1.213 56.659 55.803 -0.596 0.000 0.853 144 Q CB -0.442 27.569 28.738 -1.212 0.000 0.907 144 Q HN 0.150 nan 8.270 nan 0.000 0.418 145 S N 0.540 115.983 115.700 -0.429 0.000 2.348 145 S HA -0.241 4.191 4.470 -0.063 0.000 0.221 145 S C 2.000 176.177 174.600 -0.705 0.000 1.033 145 S CA 1.732 59.646 58.200 -0.477 0.000 1.010 145 S CB -0.134 62.887 63.200 -0.299 0.000 0.891 145 S HN 0.431 nan 8.310 nan 0.000 0.442 146 Q N -0.379 119.071 119.800 -0.585 0.000 2.135 146 Q HA -0.153 4.149 4.340 -0.063 0.000 0.204 146 Q C 1.987 177.800 176.000 -0.312 0.000 0.981 146 Q CA 1.605 57.112 55.803 -0.492 0.000 0.856 146 Q CB -0.109 28.612 28.738 -0.028 0.000 0.902 146 Q HN 0.477 nan 8.270 nan 0.000 0.425 147 Q N -0.928 118.718 119.800 -0.257 0.000 2.398 147 Q HA 0.104 4.407 4.340 -0.063 0.000 0.204 147 Q C 1.758 177.624 176.000 -0.223 0.000 0.932 147 Q CA 0.910 56.611 55.803 -0.171 0.000 0.916 147 Q CB 0.151 28.822 28.738 -0.112 0.000 1.024 147 Q HN 0.469 nan 8.270 nan 0.000 0.504 148 A N 0.109 122.727 122.820 -0.336 0.000 1.855 148 A HA -0.176 4.106 4.320 -0.063 0.000 0.215 148 A C 1.731 179.089 177.584 -0.378 0.000 1.191 148 A CA 1.048 52.884 52.037 -0.335 0.000 0.613 148 A CB -0.761 18.009 19.000 -0.385 0.000 0.829 148 A HN 0.236 nan 8.150 nan 0.000 0.442 149 Y N -0.190 119.764 120.300 -0.577 0.000 2.081 149 Y HA -0.276 4.234 4.550 -0.067 0.000 0.280 149 Y C 2.751 178.230 175.900 -0.701 0.000 1.163 149 Y CA 1.897 59.459 58.100 -0.898 0.000 1.135 149 Y CB -1.020 36.367 38.460 -1.787 0.000 0.970 149 Y HN 0.449 nan 8.280 nan 0.000 0.498 150 Q N 0.546 120.137 119.800 -0.349 0.000 2.061 150 Q HA -0.235 4.068 4.340 -0.063 0.000 0.204 150 Q C 2.222 178.310 176.000 0.147 0.000 0.984 150 Q CA 2.194 58.053 55.803 0.094 0.000 0.846 150 Q CB -0.412 28.441 28.738 0.192 0.000 0.902 150 Q HN 0.584 nan 8.270 nan 0.000 0.421 151 E N -1.151 119.071 120.200 0.036 0.000 2.153 151 E HA -0.199 4.113 4.350 -0.063 0.000 0.194 151 E C 1.656 178.296 176.600 0.066 0.000 0.988 151 E CA 0.887 57.316 56.400 0.049 0.000 0.811 151 E CB -0.183 29.520 29.700 0.004 0.000 0.746 151 E HN 0.471 nan 8.360 nan 0.000 0.466 152 A N 0.676 123.527 122.820 0.052 0.000 1.873 152 A HA -0.165 4.117 4.320 -0.063 0.000 0.215 152 A C 1.940 179.621 177.584 0.163 0.000 1.186 152 A CA 1.134 53.216 52.037 0.075 0.000 0.616 152 A CB -0.833 18.194 19.000 0.044 0.000 0.823 152 A HN 0.468 nan 8.150 nan 0.000 0.442 153 F N 1.045 121.035 119.950 0.067 0.000 2.095 153 F HA -0.158 4.338 4.527 -0.050 0.000 0.298 153 F C 2.204 178.076 175.800 0.120 0.000 1.104 153 F CA 2.160 60.256 58.000 0.160 0.000 1.232 153 F CB -0.474 38.735 39.000 0.348 0.000 0.987 153 F HN 0.384 nan 8.300 nan 0.000 0.475 154 E N 0.293 120.561 120.200 0.113 0.000 2.051 154 E HA -0.225 4.088 4.350 -0.063 0.000 0.192 154 E C 2.354 178.924 176.600 -0.050 0.000 0.991 154 E CA 1.877 58.268 56.400 -0.014 0.000 0.799 154 E CB -0.344 29.399 29.700 0.071 0.000 0.748 154 E HN 0.454 nan 8.360 nan 0.000 0.449 155 I N 1.260 121.827 120.570 -0.004 0.000 2.335 155 I HA -0.275 3.858 4.170 -0.063 0.000 0.251 155 I C 2.675 178.765 176.117 -0.045 0.000 1.129 155 I CA 1.275 62.565 61.300 -0.016 0.000 1.402 155 I CB -0.438 37.564 38.000 0.004 0.000 1.069 155 I HN 0.152 nan 8.210 nan 0.000 0.424 156 S N 0.615 116.282 115.700 -0.055 0.000 2.395 156 S HA -0.118 4.314 4.470 -0.063 0.000 0.225 156 S C 2.175 176.702 174.600 -0.121 0.000 1.027 156 S CA 0.762 58.917 58.200 -0.073 0.000 0.965 156 S CB -0.205 62.982 63.200 -0.022 0.000 0.812 156 S HN 0.224 nan 8.310 nan 0.000 0.482 157 K N 1.037 121.302 120.400 -0.225 0.000 2.148 157 K HA 0.115 4.397 4.320 -0.063 0.000 0.204 157 K C 2.779 179.304 176.600 -0.125 0.000 1.050 157 K CA 1.469 57.616 56.287 -0.233 0.000 0.942 157 K CB -1.220 31.058 32.500 -0.371 0.000 0.724 157 K HN 0.855 nan 8.250 nan 0.000 0.446 158 K N 0.817 121.159 120.400 -0.098 0.000 2.166 158 K HA 0.097 4.379 4.320 -0.063 0.000 0.201 158 K C 1.861 178.436 176.600 -0.041 0.000 1.052 158 K CA 1.455 57.708 56.287 -0.057 0.000 0.969 158 K CB -0.144 32.331 32.500 -0.042 0.000 0.761 158 K HN 0.496 nan 8.250 nan 0.000 0.459 159 E N -1.132 119.041 120.200 -0.044 0.000 2.526 159 E HA 0.326 4.639 4.350 -0.063 0.000 0.208 159 E C -0.307 176.272 176.600 -0.035 0.000 0.997 159 E CA -0.213 56.167 56.400 -0.033 0.000 0.961 159 E CB 0.576 30.258 29.700 -0.029 0.000 1.030 159 E HN 0.493 nan 8.360 nan 0.000 0.483 160 M N 0.296 119.872 119.600 -0.040 0.000 2.662 160 M HA 0.340 4.782 4.480 -0.063 0.000 0.310 160 M C -0.420 175.895 176.300 0.025 0.000 1.204 160 M CA -0.775 54.512 55.300 -0.023 0.000 0.891 160 M CB 2.221 34.762 32.600 -0.099 0.000 1.732 160 M HN -0.196 nan 8.290 nan 0.000 0.467 161 Q N 1.242 121.091 119.800 0.082 0.000 2.354 161 Q HA 0.172 4.474 4.340 -0.063 0.000 0.244 161 Q C -1.649 174.398 176.000 0.078 0.000 0.969 161 Q CA -1.462 54.382 55.803 0.069 0.000 0.885 161 Q CB 0.860 29.646 28.738 0.079 0.000 1.241 161 Q HN 0.274 nan 8.270 nan 0.000 0.461 162 P HA -0.173 nan 4.420 nan 0.000 0.220 162 P C 0.672 178.003 177.300 0.053 0.000 1.144 162 P CA 1.470 64.595 63.100 0.042 0.000 0.800 162 P CB 0.156 31.866 31.700 0.017 0.000 0.772 163 T N -6.817 107.769 114.554 0.053 0.000 3.069 163 T HA 0.015 4.328 4.350 -0.063 0.000 0.252 163 T C 0.804 175.540 174.700 0.060 0.000 1.053 163 T CA -0.257 61.865 62.100 0.036 0.000 0.964 163 T CB -0.859 68.011 68.868 0.004 0.000 1.005 163 T HN 0.087 nan 8.240 nan 0.000 0.532 164 H N 3.947 123.033 119.070 0.028 0.000 3.125 164 H HA 0.076 4.594 4.556 -0.063 0.000 0.310 164 H C -1.447 173.910 175.328 0.048 0.000 0.980 164 H CA -1.176 54.895 56.048 0.037 0.000 1.422 164 H CB 1.500 31.285 29.762 0.038 0.000 1.432 164 H HN 0.119 nan 8.280 nan 0.000 0.577 165 P HA -0.127 nan 4.420 nan 0.000 0.220 165 P C 1.646 179.091 177.300 0.241 0.000 1.148 165 P CA 1.039 64.210 63.100 0.118 0.000 0.803 165 P CB 0.343 32.063 31.700 0.033 0.000 0.782 166 I N -0.539 120.313 120.570 0.471 0.000 2.617 166 I HA -0.105 4.027 4.170 -0.063 0.000 0.256 166 I C 2.968 179.193 176.117 0.179 0.000 1.167 166 I CA 0.775 62.255 61.300 0.300 0.000 1.469 166 I CB -0.352 37.822 38.000 0.291 0.000 1.098 166 I HN -0.124 nan 8.210 nan 0.000 0.436 167 R N 0.867 121.479 120.500 0.187 0.000 2.062 167 R HA -0.146 4.157 4.340 -0.063 0.000 0.229 167 R C 2.306 178.710 176.300 0.172 0.000 1.128 167 R CA 1.236 57.421 56.100 0.141 0.000 0.960 167 R CB -0.126 30.241 30.300 0.113 0.000 0.855 167 R HN 0.139 nan 8.270 nan 0.000 0.432 168 L N 0.724 122.046 121.223 0.166 0.000 2.042 168 L HA -0.034 4.268 4.340 -0.063 0.000 0.210 168 L C 2.326 179.281 176.870 0.142 0.000 1.076 168 L CA 2.230 57.158 54.840 0.147 0.000 0.749 168 L CB -1.240 40.889 42.059 0.116 0.000 0.893 168 L HN 0.438 nan 8.230 nan 0.000 0.432 169 G N -1.094 107.784 108.800 0.129 0.000 2.408 169 G HA2 -0.263 3.659 3.960 -0.063 0.000 0.217 169 G HA3 -0.263 3.659 3.960 -0.063 0.000 0.217 169 G C 1.637 176.599 174.900 0.103 0.000 1.150 169 G CA 0.825 45.986 45.100 0.102 0.000 0.776 169 G HN 0.378 nan 8.290 nan 0.000 0.542 170 L N 1.482 122.781 121.223 0.127 0.000 2.012 170 L HA 0.094 4.396 4.340 -0.063 0.000 0.210 170 L C 3.033 180.011 176.870 0.180 0.000 1.073 170 L CA 2.335 57.264 54.840 0.148 0.000 0.748 170 L CB -0.807 41.370 42.059 0.197 0.000 0.891 170 L HN 0.222 nan 8.230 nan 0.000 0.431 171 A N -0.507 122.459 122.820 0.243 0.000 1.883 171 A HA -0.225 4.057 4.320 -0.063 0.000 0.217 171 A C 2.266 179.951 177.584 0.168 0.000 1.186 171 A CA 2.058 54.238 52.037 0.239 0.000 0.624 171 A CB -1.148 18.009 19.000 0.261 0.000 0.822 171 A HN 0.540 nan 8.150 nan 0.000 0.444 172 L N 0.512 121.821 121.223 0.144 0.000 1.989 172 L HA -0.204 4.098 4.340 -0.063 0.000 0.211 172 L C 1.775 178.716 176.870 0.119 0.000 1.071 172 L CA 2.667 57.581 54.840 0.124 0.000 0.749 172 L CB -0.866 41.249 42.059 0.093 0.000 0.890 172 L HN 0.369 nan 8.230 nan 0.000 0.431 173 N N -1.046 117.692 118.700 0.062 0.000 2.270 173 N HA -0.172 4.530 4.740 -0.063 0.000 0.181 173 N C 1.726 177.122 175.510 -0.189 0.000 1.016 173 N CA 1.092 54.137 53.050 -0.007 0.000 0.870 173 N CB -0.574 37.920 38.487 0.012 0.000 0.979 173 N HN 0.339 nan 8.380 nan 0.000 0.431 174 F N 2.192 121.844 119.950 -0.498 0.000 2.134 174 F HA -0.105 4.382 4.527 -0.065 0.000 0.299 174 F C 2.454 178.172 175.800 -0.137 0.000 1.097 174 F CA 1.056 58.665 58.000 -0.651 0.000 1.264 174 F CB -0.912 37.810 39.000 -0.462 0.000 1.001 174 F HN 0.075 nan 8.300 nan 0.000 0.479 175 S N -0.607 115.201 115.700 0.179 0.000 2.402 175 S HA -0.117 4.316 4.470 -0.063 0.000 0.229 175 S C 2.135 176.893 174.600 0.265 0.000 1.021 175 S CA 1.328 59.666 58.200 0.231 0.000 0.974 175 S CB -1.105 62.277 63.200 0.303 0.000 0.800 175 S HN 0.126 nan 8.310 nan 0.000 0.484 176 V N 1.088 121.176 119.914 0.289 0.000 2.453 176 V HA -0.023 4.059 4.120 -0.063 0.000 0.247 176 V C 2.078 178.284 176.094 0.187 0.000 1.048 176 V CA 1.747 64.223 62.300 0.293 0.000 1.049 176 V CB -1.045 30.942 31.823 0.274 0.000 0.672 176 V HN 0.588 nan 8.190 nan 0.000 0.457 177 F N 0.394 120.344 119.950 0.000 0.000 2.102 177 F HA -0.223 4.289 4.527 -0.026 0.000 0.298 177 F C 2.231 177.997 175.800 -0.057 0.000 1.105 177 F CA 1.701 59.679 58.000 -0.036 0.000 1.239 177 F CB -0.553 38.377 39.000 -0.118 0.000 0.991 177 F HN 0.169 nan 8.300 nan 0.000 0.474 178 Y N -0.992 119.230 120.300 -0.130 0.000 2.128 178 Y HA -0.275 4.207 4.550 -0.114 0.000 0.284 178 Y C 2.480 178.157 175.900 -0.372 0.000 1.154 178 Y CA 2.286 60.204 58.100 -0.304 0.000 1.149 178 Y CB -1.382 36.940 38.460 -0.229 0.000 0.976 178 Y HN 0.273 nan 8.280 nan 0.000 0.505 179 Y N 0.091 120.186 120.300 -0.341 0.000 2.163 179 Y HA -0.191 4.338 4.550 -0.035 0.000 0.288 179 Y C 2.358 178.049 175.900 -0.348 0.000 1.136 179 Y CA 2.041 59.817 58.100 -0.539 0.000 1.147 179 Y CB -0.008 37.795 38.460 -1.094 0.000 0.987 179 Y HN 0.087 nan 8.280 nan 0.000 0.509 180 E N -0.938 119.214 120.200 -0.081 0.000 2.251 180 E HA 0.015 4.328 4.350 -0.063 0.000 0.194 180 E C 1.661 178.167 176.600 -0.158 0.000 0.964 180 E CA 0.774 57.153 56.400 -0.036 0.000 0.868 180 E CB 0.083 29.854 29.700 0.118 0.000 0.828 180 E HN 0.356 nan 8.360 nan 0.000 0.481 181 I N -0.191 120.193 120.570 -0.310 0.000 2.726 181 I HA -0.028 4.104 4.170 -0.063 0.000 0.243 181 I C 1.605 177.472 176.117 -0.416 0.000 1.082 181 I CA 0.428 61.508 61.300 -0.368 0.000 1.447 181 I CB -0.960 36.766 38.000 -0.458 0.000 1.250 181 I HN 0.141 nan 8.210 nan 0.000 0.453 182 L N 1.015 121.871 121.223 -0.613 0.000 2.551 182 L HA 0.009 4.311 4.340 -0.063 0.000 0.228 182 L C 0.400 177.114 176.870 -0.260 0.000 1.153 182 L CA 0.761 55.373 54.840 -0.381 0.000 0.851 182 L CB -1.764 40.093 42.059 -0.336 0.000 0.959 182 L HN 0.405 nan 8.230 nan 0.000 0.451 183 N N -1.366 117.145 118.700 -0.316 0.000 2.725 183 N HA -0.204 4.498 4.740 -0.063 0.000 0.249 183 N C -0.369 174.961 175.510 -0.301 0.000 1.103 183 N CA 0.849 53.697 53.050 -0.337 0.000 0.707 183 N CB -0.848 37.490 38.487 -0.247 0.000 1.043 183 N HN 0.180 nan 8.380 nan 0.000 0.553 184 S N 0.161 115.708 115.700 -0.255 0.000 2.790 184 S HA 0.204 4.636 4.470 -0.063 0.000 0.202 184 S C -1.411 173.038 174.600 -0.252 0.000 1.383 184 S CA -1.067 57.011 58.200 -0.203 0.000 1.026 184 S CB 1.050 64.182 63.200 -0.113 0.000 1.253 184 S HN 0.213 nan 8.310 nan 0.000 0.489 185 P HA -0.138 nan 4.420 nan 0.000 0.219 185 P C 1.063 178.291 177.300 -0.120 0.000 1.146 185 P CA 1.024 63.987 63.100 -0.227 0.000 0.808 185 P CB 0.469 32.057 31.700 -0.187 0.000 0.779 186 E N -0.027 120.093 120.200 -0.133 0.000 2.086 186 E HA -0.117 4.195 4.350 -0.063 0.000 0.190 186 E C 2.149 178.657 176.600 -0.153 0.000 0.975 186 E CA 0.619 56.959 56.400 -0.100 0.000 0.813 186 E CB -0.052 29.592 29.700 -0.093 0.000 0.768 186 E HN 0.064 nan 8.360 nan 0.000 0.457 187 K N 0.468 120.714 120.400 -0.256 0.000 2.148 187 K HA -0.082 4.200 4.320 -0.063 0.000 0.204 187 K C 1.831 178.172 176.600 -0.432 0.000 1.050 187 K CA 1.076 57.109 56.287 -0.423 0.000 0.942 187 K CB -0.026 32.059 32.500 -0.691 0.000 0.724 187 K HN 0.084 nan 8.250 nan 0.000 0.446 188 A N 0.535 123.176 122.820 -0.299 0.000 1.858 188 A HA -0.167 4.115 4.320 -0.063 0.000 0.216 188 A C 2.395 180.015 177.584 0.059 0.000 1.190 188 A CA 1.646 53.586 52.037 -0.163 0.000 0.617 188 A CB -1.087 17.695 19.000 -0.364 0.000 0.827 188 A HN 0.544 nan 8.150 nan 0.000 0.443 189 C N -0.112 119.251 119.300 0.104 0.000 2.429 189 C HA -0.090 4.333 4.460 -0.063 0.000 0.277 189 C C 3.470 178.509 174.990 0.081 0.000 1.262 189 C CA 1.445 60.582 59.018 0.199 0.000 1.733 189 C CB -1.254 26.585 27.740 0.165 0.000 2.010 189 C HN 0.798 nan 8.230 nan 0.000 0.483 190 S N 0.654 116.348 115.700 -0.009 0.000 2.368 190 S HA -0.150 4.283 4.470 -0.063 0.000 0.224 190 S C 1.874 176.468 174.600 -0.010 0.000 1.029 190 S CA 1.463 59.650 58.200 -0.022 0.000 0.988 190 S CB -0.752 62.409 63.200 -0.065 0.000 0.838 190 S HN 0.646 nan 8.310 nan 0.000 0.462 191 L N 1.037 122.218 121.223 -0.070 0.000 2.042 191 L HA -0.075 4.228 4.340 -0.063 0.000 0.210 191 L C 2.947 179.859 176.870 0.071 0.000 1.076 191 L CA 1.585 56.392 54.840 -0.054 0.000 0.749 191 L CB -0.770 41.150 42.059 -0.232 0.000 0.893 191 L HN 0.528 nan 8.230 nan 0.000 0.432 192 A N -0.763 122.125 122.820 0.114 0.000 1.872 192 A HA -0.210 4.073 4.320 -0.063 0.000 0.214 192 A C 2.361 180.033 177.584 0.146 0.000 1.187 192 A CA 1.494 53.620 52.037 0.149 0.000 0.614 192 A CB -0.504 18.596 19.000 0.166 0.000 0.826 192 A HN 0.289 nan 8.150 nan 0.000 0.442 193 K N -0.267 120.201 120.400 0.112 0.000 2.152 193 K HA -0.159 4.124 4.320 -0.063 0.000 0.206 193 K C 2.171 178.865 176.600 0.156 0.000 1.048 193 K CA 1.975 58.330 56.287 0.114 0.000 0.933 193 K CB -0.326 32.213 32.500 0.064 0.000 0.721 193 K HN 0.600 nan 8.250 nan 0.000 0.447 194 T N -1.333 113.301 114.554 0.133 0.000 2.978 194 T HA 0.067 4.379 4.350 -0.063 0.000 0.262 194 T C 1.919 176.710 174.700 0.152 0.000 1.063 194 T CA 1.042 63.221 62.100 0.132 0.000 1.140 194 T CB -0.021 68.912 68.868 0.108 0.000 0.886 194 T HN 0.188 nan 8.240 nan 0.000 0.470 195 A N 0.454 123.382 122.820 0.180 0.000 1.933 195 A HA 0.113 4.395 4.320 -0.063 0.000 0.218 195 A C 2.043 179.725 177.584 0.163 0.000 1.175 195 A CA 1.402 53.545 52.037 0.177 0.000 0.628 195 A CB -1.163 17.962 19.000 0.208 0.000 0.814 195 A HN 0.616 nan 8.150 nan 0.000 0.444 196 F N 1.122 121.105 119.950 0.055 0.000 2.102 196 F HA -0.177 4.312 4.527 -0.063 0.000 0.298 196 F C 1.834 177.653 175.800 0.032 0.000 1.105 196 F CA 2.136 60.157 58.000 0.034 0.000 1.239 196 F CB -0.077 38.933 39.000 0.016 0.000 0.991 196 F HN 0.226 nan 8.300 nan 0.000 0.474 197 D N 0.268 120.799 120.400 0.217 0.000 2.117 197 D HA -0.158 4.444 4.640 -0.063 0.000 0.198 197 D C 2.128 178.421 176.300 -0.012 0.000 0.982 197 D CA 1.537 55.596 54.000 0.099 0.000 0.828 197 D CB -0.469 40.417 40.800 0.145 0.000 0.967 197 D HN 0.482 nan 8.370 nan 0.000 0.464 198 E N 0.588 120.797 120.200 0.014 0.000 2.153 198 E HA -0.094 4.218 4.350 -0.063 0.000 0.194 198 E C 2.011 178.585 176.600 -0.043 0.000 0.988 198 E CA 0.907 57.306 56.400 -0.002 0.000 0.811 198 E CB 0.023 29.738 29.700 0.025 0.000 0.746 198 E HN 0.185 nan 8.360 nan 0.000 0.466 199 A N 1.054 123.824 122.820 -0.084 0.000 1.898 199 A HA -0.080 4.202 4.320 -0.063 0.000 0.214 199 A C 2.133 179.610 177.584 -0.178 0.000 1.183 199 A CA 0.556 52.527 52.037 -0.111 0.000 0.622 199 A CB -0.362 18.569 19.000 -0.116 0.000 0.824 199 A HN 0.193 nan 8.150 nan 0.000 0.444 200 I N -0.181 120.204 120.570 -0.309 0.000 2.454 200 I HA -0.184 3.949 4.170 -0.063 0.000 0.254 200 I C 2.280 178.308 176.117 -0.148 0.000 1.156 200 I CA 1.056 62.168 61.300 -0.312 0.000 1.433 200 I CB 0.058 37.767 38.000 -0.485 0.000 1.082 200 I HN 0.295 nan 8.210 nan 0.000 0.432 201 A N -0.455 122.305 122.820 -0.100 0.000 2.261 201 A HA 0.010 4.293 4.320 -0.063 0.000 0.208 201 A C 1.173 178.731 177.584 -0.044 0.000 1.223 201 A CA 0.686 52.692 52.037 -0.053 0.000 0.833 201 A CB -0.431 18.552 19.000 -0.030 0.000 0.830 201 A HN 0.572 nan 8.150 nan 0.000 0.483 202 E N -0.788 119.379 120.200 -0.055 0.000 3.293 202 E HA 0.113 4.425 4.350 -0.063 0.000 0.174 202 E C 0.019 176.596 176.600 -0.040 0.000 0.958 202 E CA -0.351 56.026 56.400 -0.038 0.000 1.352 202 E CB 0.344 30.029 29.700 -0.026 0.000 1.066 202 E HN 0.237 nan 8.360 nan 0.000 0.448 203 L N 1.674 122.867 121.223 -0.050 0.000 2.187 203 L HA -0.205 4.097 4.340 -0.063 0.000 0.213 203 L C 1.610 178.459 176.870 -0.035 0.000 1.100 203 L CA 1.749 56.562 54.840 -0.045 0.000 0.765 203 L CB -0.868 41.161 42.059 -0.050 0.000 0.904 203 L HN 0.290 nan 8.230 nan 0.000 0.437 204 D N -0.636 119.743 120.400 -0.034 0.000 2.240 204 D HA -0.294 4.308 4.640 -0.063 0.000 0.204 204 D C 1.689 177.974 176.300 -0.026 0.000 1.018 204 D CA 2.095 56.076 54.000 -0.032 0.000 0.887 204 D CB -0.986 39.799 40.800 -0.026 0.000 1.087 204 D HN 0.342 nan 8.370 nan 0.000 0.464 205 T N 0.029 114.572 114.554 -0.018 0.000 3.209 205 T HA -0.162 4.150 4.350 -0.063 0.000 0.270 205 T C 0.894 175.590 174.700 -0.007 0.000 1.234 205 T CA 0.211 62.305 62.100 -0.011 0.000 1.082 205 T CB -1.176 67.689 68.868 -0.005 0.000 0.766 205 T HN 0.080 nan 8.240 nan 0.000 0.649 206 L N 1.316 122.535 121.223 -0.006 0.000 2.468 206 L HA 0.530 4.832 4.340 -0.063 0.000 0.254 206 L C 0.942 177.822 176.870 0.016 0.000 1.171 206 L CA -0.623 54.225 54.840 0.013 0.000 0.809 206 L CB 1.196 43.282 42.059 0.045 0.000 1.155 206 L HN 0.381 nan 8.230 nan 0.000 0.473 207 S N -1.335 114.394 115.700 0.047 0.000 2.810 207 S HA 0.539 4.971 4.470 -0.063 0.000 0.315 207 S C 0.452 175.139 174.600 0.145 0.000 1.138 207 S CA -0.024 58.207 58.200 0.051 0.000 0.889 207 S CB 1.480 64.694 63.200 0.023 0.000 1.236 207 S HN 0.585 nan 8.310 nan 0.000 0.548 208 E N 0.367 120.641 120.200 0.123 0.000 2.158 208 E HA -0.037 4.275 4.350 -0.063 0.000 0.191 208 E C 1.781 178.487 176.600 0.177 0.000 0.982 208 E CA 1.166 57.695 56.400 0.215 0.000 0.823 208 E CB -0.920 28.848 29.700 0.113 0.000 0.766 208 E HN 0.818 nan 8.360 nan 0.000 0.468 209 E N 0.566 120.811 120.200 0.075 0.000 2.285 209 E HA -0.088 4.224 4.350 -0.063 0.000 0.194 209 E C 1.899 178.480 176.600 -0.033 0.000 0.997 209 E CA 1.649 58.057 56.400 0.013 0.000 0.845 209 E CB 0.059 29.756 29.700 -0.004 0.000 0.782 209 E HN 0.551 nan 8.360 nan 0.000 0.491 210 S N -0.309 115.384 115.700 -0.011 0.000 2.578 210 S HA -0.000 4.432 4.470 -0.063 0.000 0.228 210 S C 1.811 176.373 174.600 -0.064 0.000 1.022 210 S CA -0.167 57.993 58.200 -0.067 0.000 0.967 210 S CB -0.832 62.298 63.200 -0.116 0.000 0.914 210 S HN 0.428 nan 8.310 nan 0.000 0.515 211 Y N 1.909 122.186 120.300 -0.038 0.000 2.352 211 Y HA 0.237 4.750 4.550 -0.063 0.000 0.292 211 Y C 2.285 178.174 175.900 -0.018 0.000 1.136 211 Y CA 0.827 58.908 58.100 -0.030 0.000 1.227 211 Y CB -1.027 37.417 38.460 -0.026 0.000 0.991 211 Y HN 0.297 nan 8.280 nan 0.000 0.545 212 K N 0.877 120.796 120.400 -0.802 0.000 2.062 212 K HA -0.087 4.195 4.320 -0.063 0.000 0.205 212 K C 1.535 178.012 176.600 -0.206 0.000 1.051 212 K CA 1.688 57.652 56.287 -0.538 0.000 0.941 212 K CB -1.093 31.060 32.500 -0.579 0.000 0.719 212 K HN 0.485 nan 8.250 nan 0.000 0.440 213 D N 0.207 120.506 120.400 -0.168 0.000 2.103 213 D HA -0.049 4.554 4.640 -0.063 0.000 0.199 213 D C 2.196 178.480 176.300 -0.027 0.000 0.978 213 D CA 1.608 55.565 54.000 -0.071 0.000 0.829 213 D CB -0.190 40.580 40.800 -0.050 0.000 0.981 213 D HN 0.349 nan 8.370 nan 0.000 0.464 214 S N 0.030 115.715 115.700 -0.025 0.000 2.368 214 S HA -0.126 4.307 4.470 -0.063 0.000 0.224 214 S C 2.167 176.779 174.600 0.019 0.000 1.029 214 S CA 1.752 59.957 58.200 0.008 0.000 0.988 214 S CB -0.368 62.835 63.200 0.005 0.000 0.838 214 S HN 0.511 nan 8.310 nan 0.000 0.462 215 T N 0.786 115.355 114.554 0.025 0.000 2.904 215 T HA 0.052 4.365 4.350 -0.063 0.000 0.267 215 T C 1.761 176.488 174.700 0.044 0.000 1.059 215 T CA 0.826 62.950 62.100 0.041 0.000 1.137 215 T CB -0.431 68.482 68.868 0.075 0.000 0.879 215 T HN 0.241 nan 8.240 nan 0.000 0.467 216 L N 1.194 122.430 121.223 0.022 0.000 2.027 216 L HA 0.230 4.532 4.340 -0.063 0.000 0.206 216 L C 2.276 179.169 176.870 0.037 0.000 1.074 216 L CA 1.323 56.177 54.840 0.022 0.000 0.745 216 L CB -0.796 41.263 42.059 -0.001 0.000 0.898 216 L HN 0.270 nan 8.230 nan 0.000 0.433 217 I N -0.793 119.802 120.570 0.041 0.000 2.208 217 I HA -0.363 3.769 4.170 -0.063 0.000 0.245 217 I C 2.542 178.714 176.117 0.091 0.000 1.097 217 I CA 1.884 63.219 61.300 0.057 0.000 1.363 217 I CB -0.358 37.680 38.000 0.063 0.000 1.051 217 I HN 0.315 nan 8.210 nan 0.000 0.413 218 M N -0.157 119.508 119.600 0.109 0.000 2.082 218 M HA -0.312 4.130 4.480 -0.063 0.000 0.258 218 M C 2.399 178.875 176.300 0.292 0.000 1.069 218 M CA 2.010 57.437 55.300 0.211 0.000 1.102 218 M CB -0.538 32.106 32.600 0.073 0.000 1.336 218 M HN 0.245 nan 8.290 nan 0.000 0.404 219 Q N 0.129 120.032 119.800 0.173 0.000 2.135 219 Q HA -0.157 4.145 4.340 -0.063 0.000 0.204 219 Q C 1.995 178.004 176.000 0.015 0.000 0.981 219 Q CA 1.274 57.142 55.803 0.108 0.000 0.856 219 Q CB -0.276 28.498 28.738 0.059 0.000 0.902 219 Q HN 0.559 nan 8.270 nan 0.000 0.425 220 L N -0.128 121.100 121.223 0.008 0.000 2.109 220 L HA -0.135 4.168 4.340 -0.063 0.000 0.207 220 L C 2.192 178.995 176.870 -0.112 0.000 1.086 220 L CA 0.541 55.346 54.840 -0.057 0.000 0.760 220 L CB -0.362 41.678 42.059 -0.031 0.000 0.910 220 L HN 0.235 nan 8.230 nan 0.000 0.437 221 L N -0.210 120.993 121.223 -0.034 0.000 1.989 221 L HA -0.267 4.036 4.340 -0.063 0.000 0.211 221 L C 2.878 179.614 176.870 -0.224 0.000 1.071 221 L CA 1.513 56.315 54.840 -0.064 0.000 0.749 221 L CB -0.482 41.652 42.059 0.124 0.000 0.890 221 L HN 0.229 nan 8.230 nan 0.000 0.431 222 R N 0.053 120.400 120.500 -0.254 0.000 2.073 222 R HA -0.188 4.114 4.340 -0.063 0.000 0.234 222 R C 1.988 178.082 176.300 -0.344 0.000 1.134 222 R CA 1.939 57.780 56.100 -0.431 0.000 0.952 222 R CB -0.179 29.800 30.300 -0.535 0.000 0.850 222 R HN 0.307 nan 8.270 nan 0.000 0.433 223 D N -0.189 120.048 120.400 -0.272 0.000 2.149 223 D HA -0.157 4.445 4.640 -0.063 0.000 0.198 223 D C 1.405 177.449 176.300 -0.426 0.000 0.990 223 D CA 1.333 55.170 54.000 -0.271 0.000 0.839 223 D CB -0.355 40.324 40.800 -0.201 0.000 0.948 223 D HN 0.425 nan 8.370 nan 0.000 0.460 224 N N -0.174 118.166 118.700 -0.600 0.000 2.106 224 N HA -0.039 4.664 4.740 -0.063 0.000 0.188 224 N C 2.008 176.758 175.510 -1.266 0.000 1.029 224 N CA 0.241 52.594 53.050 -1.161 0.000 0.848 224 N CB 0.056 37.708 38.487 -1.392 0.000 1.007 224 N HN 0.064 nan 8.380 nan 0.000 0.423 225 L N 0.674 121.454 121.223 -0.738 0.000 1.990 225 L HA -0.249 4.053 4.340 -0.063 0.000 0.213 225 L C 2.370 179.083 176.870 -0.262 0.000 1.072 225 L CA 1.347 55.971 54.840 -0.360 0.000 0.755 225 L CB -0.916 40.992 42.059 -0.253 0.000 0.889 225 L HN 0.242 nan 8.230 nan 0.000 0.432 226 T N 0.056 114.441 114.554 -0.281 0.000 2.737 226 T HA -0.230 4.083 4.350 -0.063 0.000 0.269 226 T C 1.726 176.321 174.700 -0.175 0.000 1.040 226 T CA 1.767 63.751 62.100 -0.192 0.000 1.142 226 T CB -0.264 68.497 68.868 -0.178 0.000 0.861 226 T HN 0.184 nan 8.240 nan 0.000 0.456 227 L N -0.454 120.589 121.223 -0.301 0.000 2.131 227 L HA 0.109 4.411 4.340 -0.063 0.000 0.206 227 L C 1.747 178.589 176.870 -0.046 0.000 1.087 227 L CA 1.410 56.119 54.840 -0.219 0.000 0.767 227 L CB -0.610 41.256 42.059 -0.323 0.000 0.917 227 L HN 0.301 nan 8.230 nan 0.000 0.441 228 W N -0.385 120.807 121.300 -0.179 0.000 2.678 228 W HA 0.156 4.802 4.660 -0.024 0.000 0.256 228 W C 1.172 177.691 176.519 0.001 0.000 1.280 228 W CA 0.470 57.733 57.345 -0.137 0.000 1.345 228 W CB -1.480 27.844 29.460 -0.227 0.000 1.118 228 W HN 0.105 nan 8.180 nan 0.000 0.629 229 T N 0.762 115.416 114.554 0.167 0.000 3.419 229 T HA 0.326 4.639 4.350 -0.063 0.000 0.228 229 T C 0.084 174.823 174.700 0.064 0.000 0.939 229 T CA 0.455 62.613 62.100 0.098 0.000 0.992 229 T CB -0.019 68.876 68.868 0.044 0.000 1.186 229 T HN -0.206 nan 8.240 nan 0.000 0.612 230 S N 0.000 115.754 115.700 0.091 0.000 2.498 230 S HA 0.000 4.432 4.470 -0.063 0.000 0.327 230 S CA 0.000 58.239 58.200 0.065 0.000 1.107 230 S CB 0.000 63.225 63.200 0.042 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517