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 2hhm_1_A DATA FIRST_RESID 5 DATA SEQUENCE WQECMDYAVT LARQAGEVVC EAIKNEMNVM LKSSPVDLVT ATDQKVEKML DATA SEQUENCE ISSIKEKYPS HSFIGEESVA AGEKSILTDN PTWIIDPIDG TTNFVHRFPF DATA SEQUENCE VAVSIGFAVN KKIEFGVVYS CVEGKMYTAR KGKGAFCNGQ KLQVSQQEDI DATA SEQUENCE TKSLLVTELG SSRTPETVRM VLSNMEKLFC IPVHGIRSVG TAAVNMCLVA DATA SEQUENCE TGGADAYYEM GIHCWDVAGA GIIVTEAGGV LMDVTGGPFD LMSRRVIAAN DATA SEQUENCE NRILAERIAK EIQVIPLQRD DE 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.470 176.519 -0.082 0.000 1.175 5 W CA 0.000 57.370 57.345 0.042 0.000 1.226 5 W CB 0.000 29.583 29.460 0.205 0.000 1.126 6 Q N 1.930 121.791 119.800 0.101 0.000 2.135 6 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 6 Q C 1.915 177.888 176.000 -0.044 0.000 0.981 6 Q CA 2.449 58.241 55.803 -0.018 0.000 0.856 6 Q CB -0.143 28.586 28.738 -0.014 0.000 0.902 6 Q HN 0.432 nan 8.270 nan 0.000 0.425 7 E N -1.239 118.978 120.200 0.029 0.000 2.028 7 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 7 E C 1.962 178.657 176.600 0.158 0.000 0.988 7 E CA 1.335 57.786 56.400 0.085 0.000 0.799 7 E CB -0.124 29.654 29.700 0.130 0.000 0.755 7 E HN 0.482 nan 8.360 nan 0.000 0.447 8 C N 0.927 120.315 119.300 0.147 0.000 2.393 8 C HA -0.206 4.254 4.460 -0.000 0.000 0.276 8 C C 2.834 177.863 174.990 0.066 0.000 1.215 8 C CA 1.260 60.391 59.018 0.188 0.000 1.743 8 C CB -1.028 26.657 27.740 -0.091 0.000 2.044 8 C HN 0.594 nan 8.230 nan 0.000 0.464 9 M N 1.027 120.306 119.600 -0.536 0.000 2.065 9 M HA -0.198 4.282 4.480 -0.000 0.000 0.259 9 M C 1.907 178.030 176.300 -0.295 0.000 1.069 9 M CA 2.087 56.792 55.300 -0.991 0.000 1.110 9 M CB -0.537 31.347 32.600 -1.193 0.000 1.328 9 M HN 0.350 nan 8.290 nan 0.000 0.405 10 D N -0.598 119.725 120.400 -0.128 0.000 2.116 10 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 10 D C 1.776 178.142 176.300 0.110 0.000 0.998 10 D CA 1.525 55.517 54.000 -0.012 0.000 0.836 10 D CB -0.612 40.195 40.800 0.012 0.000 0.951 10 D HN 0.486 nan 8.370 nan 0.000 0.449 11 Y N 1.580 121.906 120.300 0.044 0.000 2.181 11 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 11 Y C 2.292 178.277 175.900 0.142 0.000 1.146 11 Y CA 1.153 59.323 58.100 0.118 0.000 1.164 11 Y CB -0.711 37.903 38.460 0.256 0.000 0.982 11 Y HN -0.055 nan 8.280 nan 0.000 0.515 12 A N -0.747 122.182 122.820 0.181 0.000 1.908 12 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 12 A C 2.435 180.058 177.584 0.066 0.000 1.181 12 A CA 2.169 54.333 52.037 0.212 0.000 0.627 12 A CB -1.315 18.006 19.000 0.535 0.000 0.818 12 A HN 0.294 nan 8.150 nan 0.000 0.445 13 V N -0.295 119.631 119.914 0.019 0.000 2.261 13 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 13 V C 2.750 178.792 176.094 -0.085 0.000 1.047 13 V CA 2.540 64.822 62.300 -0.031 0.000 1.015 13 V CB -1.416 30.381 31.823 -0.044 0.000 0.642 13 V HN 0.609 nan 8.190 nan 0.000 0.446 14 T N 0.293 114.807 114.554 -0.067 0.000 2.684 14 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 14 T C 1.895 176.516 174.700 -0.133 0.000 1.036 14 T CA 1.510 63.562 62.100 -0.080 0.000 1.148 14 T CB -0.356 68.513 68.868 0.003 0.000 0.863 14 T HN 0.153 nan 8.240 nan 0.000 0.436 15 L N 1.194 122.291 121.223 -0.209 0.000 2.012 15 L HA -0.009 4.331 4.340 -0.000 0.000 0.210 15 L C 2.793 179.598 176.870 -0.108 0.000 1.073 15 L CA 1.841 56.550 54.840 -0.218 0.000 0.748 15 L CB -1.255 40.587 42.059 -0.362 0.000 0.891 15 L HN 0.263 nan 8.230 nan 0.000 0.431 16 A N -1.056 121.723 122.820 -0.067 0.000 1.902 16 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 16 A C 2.520 180.040 177.584 -0.106 0.000 1.181 16 A CA 1.830 53.862 52.037 -0.009 0.000 0.623 16 A CB -0.584 18.453 19.000 0.061 0.000 0.818 16 A HN 0.389 nan 8.150 nan 0.000 0.443 17 R N -0.576 119.743 120.500 -0.300 0.000 2.096 17 R HA -0.198 4.141 4.340 -0.000 0.000 0.235 17 R C 2.457 178.666 176.300 -0.151 0.000 1.127 17 R CA 1.833 57.637 56.100 -0.495 0.000 0.968 17 R CB -0.253 29.795 30.300 -0.420 0.000 0.861 17 R HN 0.778 nan 8.270 nan 0.000 0.440 18 Q N -0.408 119.340 119.800 -0.087 0.000 2.083 18 Q HA -0.105 4.235 4.340 -0.000 0.000 0.198 18 Q C 1.871 177.877 176.000 0.010 0.000 0.969 18 Q CA 1.474 57.259 55.803 -0.030 0.000 0.838 18 Q CB -0.102 28.607 28.738 -0.048 0.000 0.900 18 Q HN 0.409 nan 8.270 nan 0.000 0.436 19 A N 0.581 123.407 122.820 0.011 0.000 1.933 19 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 19 A C 2.256 179.892 177.584 0.087 0.000 1.175 19 A CA 1.492 53.547 52.037 0.030 0.000 0.628 19 A CB -1.233 17.776 19.000 0.016 0.000 0.814 19 A HN 0.610 nan 8.150 nan 0.000 0.444 20 G N -0.630 108.285 108.800 0.192 0.000 2.442 20 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 20 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 20 G C 1.415 176.444 174.900 0.215 0.000 1.141 20 G CA 0.943 46.242 45.100 0.332 0.000 0.763 20 G HN 0.484 nan 8.290 nan 0.000 0.554 21 E N 0.203 120.503 120.200 0.166 0.000 2.204 21 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 21 E C 2.820 179.466 176.600 0.076 0.000 0.989 21 E CA 0.432 56.897 56.400 0.109 0.000 0.824 21 E CB -0.076 29.671 29.700 0.078 0.000 0.756 21 E HN 0.350 nan 8.360 nan 0.000 0.477 22 V N 0.652 120.602 119.914 0.061 0.000 2.307 22 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 22 V C 2.538 178.671 176.094 0.066 0.000 1.045 22 V CA 1.120 63.448 62.300 0.045 0.000 1.024 22 V CB -0.490 31.343 31.823 0.017 0.000 0.651 22 V HN 0.056 nan 8.190 nan 0.000 0.449 23 V N -1.116 118.830 119.914 0.052 0.000 2.261 23 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 23 V C 2.557 178.767 176.094 0.192 0.000 1.047 23 V CA 2.335 64.675 62.300 0.068 0.000 1.015 23 V CB -0.736 31.067 31.823 -0.035 0.000 0.642 23 V HN 0.704 nan 8.190 nan 0.000 0.446 24 C N -0.386 118.985 119.300 0.118 0.000 2.413 24 C HA -0.182 4.278 4.460 -0.000 0.000 0.277 24 C C 2.789 177.827 174.990 0.081 0.000 1.265 24 C CA 1.730 60.803 59.018 0.091 0.000 1.752 24 C CB -0.862 26.913 27.740 0.059 0.000 1.998 24 C HN 0.653 nan 8.230 nan 0.000 0.489 25 E N -0.400 119.849 120.200 0.081 0.000 2.122 25 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 25 E C 2.278 178.921 176.600 0.071 0.000 0.977 25 E CA 0.808 57.242 56.400 0.058 0.000 0.820 25 E CB -0.102 29.625 29.700 0.045 0.000 0.770 25 E HN 0.654 nan 8.360 nan 0.000 0.462 26 A N 1.467 124.363 122.820 0.127 0.000 1.933 26 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 26 A C 2.124 179.764 177.584 0.093 0.000 1.175 26 A CA 0.895 53.036 52.037 0.173 0.000 0.628 26 A CB -0.596 18.603 19.000 0.331 0.000 0.814 26 A HN 0.380 nan 8.150 nan 0.000 0.444 27 I N -0.800 119.826 120.570 0.093 0.000 2.700 27 I HA -0.243 3.927 4.170 -0.000 0.000 0.261 27 I C 1.755 177.783 176.117 -0.148 0.000 1.219 27 I CA 1.404 62.609 61.300 -0.158 0.000 1.463 27 I CB -0.043 37.942 38.000 -0.025 0.000 1.092 27 I HN 0.341 nan 8.210 nan 0.000 0.452 28 K N -0.067 120.294 120.400 -0.065 0.000 2.356 28 K HA 0.098 4.417 4.320 -0.000 0.000 0.195 28 K C 0.445 177.008 176.600 -0.061 0.000 1.037 28 K CA 0.169 56.421 56.287 -0.059 0.000 1.014 28 K CB -0.035 32.447 32.500 -0.029 0.000 0.815 28 K HN 0.413 nan 8.250 nan 0.000 0.507 29 N N 1.534 120.198 118.700 -0.059 0.000 2.447 29 N HA 0.024 4.764 4.740 -0.000 0.000 0.271 29 N C -0.577 174.888 175.510 -0.075 0.000 1.226 29 N CA -0.682 52.339 53.050 -0.048 0.000 0.980 29 N CB 0.732 39.209 38.487 -0.017 0.000 1.206 29 N HN 0.114 nan 8.380 nan 0.000 0.558 30 E N 0.561 120.729 120.200 -0.053 0.000 2.390 30 E HA 0.204 4.554 4.350 -0.000 0.000 0.261 30 E C -1.052 175.515 176.600 -0.055 0.000 1.076 30 E CA 0.097 56.461 56.400 -0.060 0.000 0.905 30 E CB 0.764 30.439 29.700 -0.041 0.000 0.984 30 E HN 0.323 nan 8.360 nan 0.000 0.427 31 M N 2.192 121.751 119.600 -0.068 0.000 2.535 31 M HA 0.209 4.689 4.480 -0.000 0.000 0.314 31 M C -0.771 175.516 176.300 -0.023 0.000 1.153 31 M CA -0.554 54.723 55.300 -0.038 0.000 0.924 31 M CB 2.144 34.709 32.600 -0.058 0.000 1.710 31 M HN 0.609 nan 8.290 nan 0.000 0.451 32 N N 1.145 119.847 118.700 0.004 0.000 2.500 32 N HA 0.489 5.229 4.740 -0.000 0.000 0.236 32 N C -1.502 174.018 175.510 0.016 0.000 1.022 32 N CA -0.763 52.289 53.050 0.004 0.000 0.935 32 N CB 0.796 39.287 38.487 0.006 0.000 1.147 32 N HN 0.338 nan 8.380 nan 0.000 0.512 33 V N 3.362 123.279 119.914 0.005 0.000 2.461 33 V HA 0.257 4.377 4.120 -0.000 0.000 0.275 33 V C 0.331 176.435 176.094 0.017 0.000 1.047 33 V CA -0.195 62.115 62.300 0.017 0.000 0.955 33 V CB 0.739 32.561 31.823 -0.002 0.000 0.988 33 V HN 0.774 nan 8.190 nan 0.000 0.471 34 M N 4.903 124.518 119.600 0.025 0.000 2.724 34 M HA 0.609 5.089 4.480 -0.000 0.000 0.310 34 M C -0.844 175.470 176.300 0.024 0.000 1.217 34 M CA -0.470 54.841 55.300 0.019 0.000 0.894 34 M CB 2.096 34.704 32.600 0.014 0.000 1.719 34 M HN 0.355 nan 8.290 nan 0.000 0.479 35 L N 1.013 122.248 121.223 0.020 0.000 2.334 35 L HA 0.483 4.823 4.340 -0.000 0.000 0.275 35 L C 0.253 177.135 176.870 0.019 0.000 1.036 35 L CA -0.560 54.294 54.840 0.024 0.000 0.807 35 L CB 1.591 43.663 42.059 0.022 0.000 1.231 35 L HN 0.777 nan 8.230 nan 0.000 0.438 36 K N 0.566 120.981 120.400 0.024 0.000 3.533 36 K HA 0.112 4.432 4.320 -0.000 0.000 0.215 36 K C 1.469 178.082 176.600 0.023 0.000 1.143 36 K CA 0.693 56.991 56.287 0.018 0.000 1.479 36 K CB -0.155 32.353 32.500 0.014 0.000 2.075 36 K HN 0.631 nan 8.250 nan 0.000 0.476 37 S N 0.502 116.220 115.700 0.032 0.000 2.548 37 S HA 0.060 4.530 4.470 -0.000 0.000 0.215 37 S C 0.568 175.188 174.600 0.034 0.000 0.976 37 S CA 0.065 58.285 58.200 0.034 0.000 0.908 37 S CB -0.080 63.146 63.200 0.042 0.000 0.781 37 S HN 0.369 nan 8.310 nan 0.000 0.519 38 S N -0.035 115.686 115.700 0.035 0.000 2.672 38 S HA 0.599 5.069 4.470 -0.000 0.000 0.271 38 S C -3.004 171.615 174.600 0.031 0.000 1.171 38 S CA -1.042 57.177 58.200 0.032 0.000 0.817 38 S CB 0.804 64.025 63.200 0.035 0.000 1.150 38 S HN -0.020 nan 8.310 nan 0.000 0.478 39 P HA 0.076 nan 4.420 nan 0.000 0.230 39 P C 1.121 178.443 177.300 0.036 0.000 1.158 39 P CA 0.903 64.020 63.100 0.029 0.000 0.769 39 P CB -0.190 31.524 31.700 0.023 0.000 0.807 40 V N -5.036 114.901 119.914 0.038 0.000 3.528 40 V HA 0.303 4.423 4.120 -0.000 0.000 0.294 40 V C 0.285 176.413 176.094 0.056 0.000 1.404 40 V CA -0.079 62.248 62.300 0.045 0.000 1.065 40 V CB -0.497 31.346 31.823 0.034 0.000 0.904 40 V HN -0.149 nan 8.190 nan 0.000 0.435 41 D N 2.188 122.620 120.400 0.054 0.000 2.500 41 D HA 0.417 5.057 4.640 -0.000 0.000 0.219 41 D C -0.014 176.320 176.300 0.057 0.000 1.137 41 D CA -0.143 53.894 54.000 0.062 0.000 0.946 41 D CB 0.144 40.980 40.800 0.060 0.000 1.022 41 D HN 0.502 nan 8.370 nan 0.000 0.518 42 L N 1.867 123.131 121.223 0.068 0.000 2.399 42 L HA 0.734 5.074 4.340 -0.000 0.000 0.265 42 L C 0.076 176.982 176.870 0.061 0.000 1.089 42 L CA -1.114 53.767 54.840 0.068 0.000 0.802 42 L CB 1.522 43.635 42.059 0.089 0.000 1.180 42 L HN 0.035 nan 8.230 nan 0.000 0.454 43 V N 0.121 120.069 119.914 0.055 0.000 3.077 43 V HA 0.607 4.726 4.120 -0.000 0.000 0.299 43 V C -0.543 175.587 176.094 0.060 0.000 1.276 43 V CA -0.072 62.254 62.300 0.042 0.000 0.993 43 V CB 2.759 34.585 31.823 0.006 0.000 1.076 43 V HN 1.027 nan 8.190 nan 0.000 0.434 44 T N 2.347 116.945 114.554 0.073 0.000 2.926 44 T HA 0.761 5.111 4.350 -0.000 0.000 0.289 44 T C 0.999 175.730 174.700 0.051 0.000 1.054 44 T CA 0.011 62.170 62.100 0.099 0.000 1.015 44 T CB 1.883 70.894 68.868 0.237 0.000 1.167 44 T HN 1.440 nan 8.240 nan 0.000 0.526 45 A N 0.517 123.369 122.820 0.053 0.000 2.015 45 A HA 0.076 4.396 4.320 -0.000 0.000 0.219 45 A C 2.221 179.812 177.584 0.012 0.000 1.163 45 A CA 1.886 53.936 52.037 0.022 0.000 0.646 45 A CB -1.598 17.418 19.000 0.026 0.000 0.806 45 A HN 0.910 nan 8.150 nan 0.000 0.448 46 T N 0.315 114.894 114.554 0.041 0.000 2.821 46 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 46 T C 1.355 175.981 174.700 -0.124 0.000 1.046 46 T CA 1.712 63.800 62.100 -0.020 0.000 1.139 46 T CB -0.427 68.458 68.868 0.027 0.000 0.871 46 T HN 0.615 nan 8.240 nan 0.000 0.454 47 D N 1.192 121.508 120.400 -0.141 0.000 2.117 47 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 47 D C 2.446 178.678 176.300 -0.114 0.000 0.987 47 D CA 0.995 54.901 54.000 -0.156 0.000 0.829 47 D CB -0.118 40.611 40.800 -0.118 0.000 0.961 47 D HN 0.463 nan 8.370 nan 0.000 0.460 48 Q N 0.416 120.166 119.800 -0.082 0.000 2.046 48 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 48 Q C 2.062 178.018 176.000 -0.074 0.000 0.975 48 Q CA 0.866 56.623 55.803 -0.077 0.000 0.836 48 Q CB -0.024 28.680 28.738 -0.057 0.000 0.896 48 Q HN 0.201 nan 8.270 nan 0.000 0.428 49 K N 0.302 120.666 120.400 -0.060 0.000 2.001 49 K HA -0.172 4.148 4.320 -0.000 0.000 0.214 49 K C 2.146 178.706 176.600 -0.067 0.000 1.050 49 K CA 1.667 57.922 56.287 -0.054 0.000 0.934 49 K CB -0.286 32.192 32.500 -0.037 0.000 0.718 49 K HN 0.016 nan 8.250 nan 0.000 0.443 50 V N 1.416 121.284 119.914 -0.077 0.000 2.324 50 V HA -0.285 3.834 4.120 -0.000 0.000 0.250 50 V C 2.283 178.329 176.094 -0.081 0.000 1.060 50 V CA 2.077 64.331 62.300 -0.078 0.000 1.042 50 V CB -0.465 31.301 31.823 -0.095 0.000 0.650 50 V HN 0.427 nan 8.190 nan 0.000 0.450 51 E N 0.088 120.232 120.200 -0.093 0.000 2.072 51 E HA -0.276 4.074 4.350 -0.000 0.000 0.191 51 E C 2.208 178.737 176.600 -0.118 0.000 0.985 51 E CA 1.291 57.630 56.400 -0.101 0.000 0.801 51 E CB -0.033 29.596 29.700 -0.117 0.000 0.750 51 E HN 0.429 nan 8.360 nan 0.000 0.452 52 K N 0.883 121.217 120.400 -0.109 0.000 2.057 52 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 52 K C 2.056 178.582 176.600 -0.123 0.000 1.049 52 K CA 1.679 57.896 56.287 -0.117 0.000 0.931 52 K CB -0.399 32.047 32.500 -0.091 0.000 0.714 52 K HN 0.197 nan 8.250 nan 0.000 0.440 53 M N -0.116 119.424 119.600 -0.099 0.000 2.108 53 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 53 M C 1.743 177.973 176.300 -0.117 0.000 1.066 53 M CA 1.628 56.873 55.300 -0.093 0.000 1.107 53 M CB -0.108 32.451 32.600 -0.069 0.000 1.356 53 M HN 0.201 nan 8.290 nan 0.000 0.406 54 L N -0.017 121.132 121.223 -0.123 0.000 2.017 54 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 54 L C 2.379 179.114 176.870 -0.226 0.000 1.073 54 L CA 1.347 56.103 54.840 -0.140 0.000 0.745 54 L CB -0.671 41.343 42.059 -0.075 0.000 0.894 54 L HN 0.360 nan 8.230 nan 0.000 0.432 55 I N -0.310 120.085 120.570 -0.292 0.000 2.226 55 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 55 I C 2.837 178.668 176.117 -0.478 0.000 1.100 55 I CA 1.524 62.484 61.300 -0.566 0.000 1.374 55 I CB -0.358 37.286 38.000 -0.594 0.000 1.057 55 I HN 0.367 nan 8.210 nan 0.000 0.413 56 S N 0.189 115.722 115.700 -0.278 0.000 2.356 56 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 56 S C 2.118 176.639 174.600 -0.132 0.000 1.032 56 S CA 1.496 59.586 58.200 -0.184 0.000 1.005 56 S CB -0.696 62.430 63.200 -0.124 0.000 0.867 56 S HN 0.337 nan 8.310 nan 0.000 0.449 57 S N 2.153 117.787 115.700 -0.109 0.000 2.383 57 S HA 0.029 4.499 4.470 -0.000 0.000 0.229 57 S C 1.783 176.412 174.600 0.049 0.000 1.030 57 S CA 1.600 59.784 58.200 -0.025 0.000 1.002 57 S CB -0.549 62.621 63.200 -0.050 0.000 0.829 57 S HN 0.546 nan 8.310 nan 0.000 0.467 58 I N 1.865 122.404 120.570 -0.050 0.000 2.333 58 I HA -0.140 4.030 4.170 -0.000 0.000 0.246 58 I C 2.452 178.672 176.117 0.173 0.000 1.106 58 I CA 0.954 62.282 61.300 0.046 0.000 1.411 58 I CB -0.265 37.575 38.000 -0.267 0.000 1.082 58 I HN 0.302 nan 8.210 nan 0.000 0.420 59 K N 1.010 121.464 120.400 0.090 0.000 2.148 59 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 59 K C 1.774 178.407 176.600 0.056 0.000 1.050 59 K CA 1.320 57.717 56.287 0.184 0.000 0.942 59 K CB -0.345 32.252 32.500 0.161 0.000 0.724 59 K HN 0.304 nan 8.250 nan 0.000 0.446 60 E N 1.134 121.325 120.200 -0.014 0.000 2.153 60 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 60 E C 1.819 178.340 176.600 -0.133 0.000 0.988 60 E CA 1.164 57.530 56.400 -0.056 0.000 0.811 60 E CB 0.177 29.845 29.700 -0.053 0.000 0.746 60 E HN 0.358 nan 8.360 nan 0.000 0.466 61 K N -1.001 119.273 120.400 -0.211 0.000 2.348 61 K HA 0.008 4.328 4.320 -0.000 0.000 0.194 61 K C -0.456 175.658 176.600 -0.811 0.000 1.052 61 K CA 0.244 56.186 56.287 -0.575 0.000 1.004 61 K CB 0.552 32.535 32.500 -0.862 0.000 0.873 61 K HN -0.029 nan 8.250 nan 0.000 0.523 62 Y N -0.409 119.863 120.300 -0.048 0.000 2.544 62 Y HA 0.296 4.846 4.550 -0.000 0.000 0.347 62 Y C -2.383 173.501 175.900 -0.026 0.000 1.089 62 Y CA -2.383 55.607 58.100 -0.182 0.000 1.230 62 Y CB 1.469 39.644 38.460 -0.476 0.000 1.101 62 Y HN 0.032 nan 8.280 nan 0.000 0.641 63 P HA -0.173 nan 4.420 nan 0.000 0.220 63 P C 1.688 179.115 177.300 0.211 0.000 1.148 63 P CA 1.884 65.078 63.100 0.157 0.000 0.803 63 P CB 0.388 32.141 31.700 0.088 0.000 0.782 64 S N -2.248 113.587 115.700 0.225 0.000 2.527 64 S HA -0.060 4.410 4.470 -0.000 0.000 0.222 64 S C 0.819 175.650 174.600 0.384 0.000 0.985 64 S CA -0.055 58.311 58.200 0.275 0.000 0.921 64 S CB -1.237 62.128 63.200 0.276 0.000 0.772 64 S HN 0.245 nan 8.310 nan 0.000 0.529 65 H N 1.320 120.513 119.070 0.205 0.000 2.615 65 H HA 0.396 4.952 4.556 -0.000 0.000 0.363 65 H C 0.066 175.296 175.328 -0.163 0.000 1.148 65 H CA -0.330 55.766 56.048 0.079 0.000 1.401 65 H CB 0.955 30.854 29.762 0.229 0.000 1.461 65 H HN 0.286 nan 8.280 nan 0.000 0.588 66 S N 1.456 117.047 115.700 -0.183 0.000 2.690 66 S HA 0.484 4.954 4.470 -0.000 0.000 0.291 66 S C -0.890 173.367 174.600 -0.572 0.000 1.138 66 S CA -0.776 57.295 58.200 -0.216 0.000 1.013 66 S CB 0.950 64.109 63.200 -0.069 0.000 1.053 66 S HN 0.336 nan 8.310 nan 0.000 0.539 67 F N 0.302 120.364 119.950 0.186 0.000 2.578 67 F HA 0.597 5.124 4.527 -0.000 0.000 0.311 67 F C -0.483 175.392 175.800 0.125 0.000 1.094 67 F CA -0.804 57.308 58.000 0.186 0.000 0.923 67 F CB 1.261 40.344 39.000 0.139 0.000 1.230 67 F HN 0.283 nan 8.300 nan 0.000 0.450 68 I N 2.226 122.979 120.570 0.306 0.000 2.476 68 I HA 0.573 4.743 4.170 -0.000 0.000 0.281 68 I C -0.140 176.102 176.117 0.208 0.000 1.040 68 I CA -0.376 61.062 61.300 0.231 0.000 1.094 68 I CB 1.656 39.794 38.000 0.231 0.000 1.219 68 I HN 0.726 nan 8.210 nan 0.000 0.450 69 G N 3.374 112.209 108.800 0.057 0.000 2.495 69 G HA2 0.303 4.262 3.960 -0.000 0.000 0.318 69 G HA3 0.303 4.262 3.960 -0.000 0.000 0.318 69 G C 0.344 174.951 174.900 -0.489 0.000 1.257 69 G CA -0.336 44.698 45.100 -0.110 0.000 0.962 69 G HN 0.712 nan 8.290 nan 0.000 0.483 70 E N 0.771 120.442 120.200 -0.880 0.000 2.049 70 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 70 E C 1.629 177.768 176.600 -0.768 0.000 1.007 70 E CA 1.618 57.103 56.400 -1.524 0.000 0.809 70 E CB 0.142 29.003 29.700 -1.399 0.000 0.749 70 E HN 0.470 nan 8.360 nan 0.000 0.450 71 E N 0.123 120.057 120.200 -0.443 0.000 2.208 71 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 71 E C 2.160 178.639 176.600 -0.203 0.000 0.988 71 E CA 0.677 56.917 56.400 -0.267 0.000 0.828 71 E CB -0.044 29.546 29.700 -0.183 0.000 0.763 71 E HN 0.162 nan 8.360 nan 0.000 0.478 72 S N 0.411 115.993 115.700 -0.198 0.000 2.436 72 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 72 S C 2.167 176.699 174.600 -0.114 0.000 1.014 72 S CA 0.460 58.585 58.200 -0.126 0.000 0.950 72 S CB 0.062 63.209 63.200 -0.089 0.000 0.784 72 S HN 0.049 nan 8.310 nan 0.000 0.504 73 V N 1.964 121.766 119.914 -0.187 0.000 2.379 73 V HA -0.083 4.037 4.120 -0.000 0.000 0.245 73 V C 2.626 178.663 176.094 -0.095 0.000 1.044 73 V CA 1.542 63.767 62.300 -0.126 0.000 1.036 73 V CB -1.066 30.664 31.823 -0.154 0.000 0.664 73 V HN 0.523 nan 8.190 nan 0.000 0.453 74 A N -0.089 122.643 122.820 -0.146 0.000 2.019 74 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 74 A C 2.209 179.758 177.584 -0.058 0.000 1.164 74 A CA 1.811 53.794 52.037 -0.091 0.000 0.644 74 A CB -0.447 18.485 19.000 -0.113 0.000 0.805 74 A HN 0.571 nan 8.150 nan 0.000 0.449 75 A N -2.548 120.233 122.820 -0.064 0.000 2.238 75 A HA 0.463 4.783 4.320 -0.000 0.000 0.210 75 A C 1.624 179.192 177.584 -0.026 0.000 1.179 75 A CA 1.400 53.411 52.037 -0.043 0.000 0.827 75 A CB -0.234 18.735 19.000 -0.052 0.000 0.856 75 A HN 1.515 nan 8.150 nan 0.000 0.488 76 G N -1.239 107.548 108.800 -0.020 0.000 3.345 76 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.199 76 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.199 76 G C -0.069 174.834 174.900 0.006 0.000 1.057 76 G CA -0.125 44.973 45.100 -0.004 0.000 0.865 76 G HN 0.251 nan 8.290 nan 0.000 0.449 77 E N 1.465 121.666 120.200 0.001 0.000 2.492 77 E HA 0.207 4.557 4.350 -0.000 0.000 0.266 77 E C 0.033 176.655 176.600 0.035 0.000 1.047 77 E CA 0.608 57.019 56.400 0.020 0.000 0.968 77 E CB 0.549 30.259 29.700 0.017 0.000 0.960 77 E HN 0.450 nan 8.360 nan 0.000 0.452 78 K N 0.641 121.072 120.400 0.053 0.000 2.206 78 K HA 0.218 4.538 4.320 -0.000 0.000 0.264 78 K C -0.036 176.618 176.600 0.091 0.000 0.967 78 K CA -0.380 55.947 56.287 0.067 0.000 0.844 78 K CB 1.170 33.702 32.500 0.053 0.000 1.099 78 K HN 0.366 nan 8.250 nan 0.000 0.441 79 S N 2.304 118.077 115.700 0.121 0.000 3.324 79 S HA 0.101 4.571 4.470 -0.000 0.000 0.229 79 S C 0.167 174.826 174.600 0.097 0.000 1.417 79 S CA -0.661 57.634 58.200 0.158 0.000 1.211 79 S CB -1.014 62.355 63.200 0.281 0.000 1.157 79 S HN 0.524 nan 8.310 nan 0.000 0.491 80 I N 1.051 121.659 120.570 0.064 0.000 2.353 80 I HA 0.598 4.768 4.170 -0.000 0.000 0.293 80 I C -0.708 175.415 176.117 0.010 0.000 0.992 80 I CA -1.200 60.116 61.300 0.028 0.000 1.268 80 I CB 1.119 39.132 38.000 0.021 0.000 1.387 80 I HN 0.286 nan 8.210 nan 0.000 0.478 81 L N 8.519 129.730 121.223 -0.019 0.000 2.265 81 L HA 0.602 4.942 4.340 -0.000 0.000 0.289 81 L C 0.311 177.140 176.870 -0.068 0.000 1.033 81 L CA 0.240 55.048 54.840 -0.053 0.000 0.814 81 L CB 0.854 42.868 42.059 -0.075 0.000 1.203 81 L HN 0.925 nan 8.230 nan 0.000 0.423 82 T N -0.292 114.214 114.554 -0.079 0.000 2.893 82 T HA 0.325 4.675 4.350 -0.000 0.000 0.279 82 T C 0.650 175.279 174.700 -0.118 0.000 0.991 82 T CA -0.465 61.587 62.100 -0.079 0.000 0.950 82 T CB 0.807 69.643 68.868 -0.053 0.000 1.223 82 T HN 0.503 nan 8.240 nan 0.000 0.585 83 D N 0.074 120.413 120.400 -0.102 0.000 2.317 83 D HA 0.080 4.720 4.640 -0.000 0.000 0.211 83 D C 0.579 176.783 176.300 -0.159 0.000 0.966 83 D CA 0.398 54.327 54.000 -0.119 0.000 0.876 83 D CB -0.473 40.284 40.800 -0.072 0.000 0.927 83 D HN 0.498 nan 8.370 nan 0.000 0.519 84 N N 0.931 119.542 118.700 -0.147 0.000 2.454 84 N HA 0.035 4.775 4.740 -0.000 0.000 0.254 84 N C -2.619 172.680 175.510 -0.352 0.000 1.228 84 N CA -1.118 51.830 53.050 -0.170 0.000 0.900 84 N CB 0.735 39.163 38.487 -0.098 0.000 1.089 84 N HN -0.170 nan 8.380 nan 0.000 0.449 85 P HA 0.018 nan 4.420 nan 0.000 0.258 85 P C -1.122 175.719 177.300 -0.765 0.000 1.187 85 P CA 0.503 63.060 63.100 -0.904 0.000 0.767 85 P CB 0.272 31.399 31.700 -0.956 0.000 0.770 86 T N 3.829 117.859 114.554 -0.873 0.000 2.861 86 T HA 0.362 4.712 4.350 -0.000 0.000 0.287 86 T C -1.030 173.375 174.700 -0.492 0.000 1.003 86 T CA -0.334 61.467 62.100 -0.499 0.000 0.977 86 T CB 0.670 69.335 68.868 -0.338 0.000 0.996 86 T HN 0.168 nan 8.240 nan 0.000 0.448 87 W N 3.194 124.356 121.300 -0.230 0.000 2.316 87 W HA 0.601 5.260 4.660 -0.000 0.000 0.308 87 W C -0.346 176.232 176.519 0.098 0.000 1.106 87 W CA -0.924 56.443 57.345 0.036 0.000 1.262 87 W CB 0.170 29.782 29.460 0.253 0.000 1.233 87 W HN 0.408 nan 8.180 nan 0.000 0.447 88 I N 5.910 126.613 120.570 0.223 0.000 2.328 88 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 88 I C -0.223 176.060 176.117 0.276 0.000 1.012 88 I CA -0.608 60.826 61.300 0.222 0.000 1.195 88 I CB 0.374 38.447 38.000 0.121 0.000 1.350 88 I HN 0.199 nan 8.210 nan 0.000 0.464 89 I N 5.059 125.806 120.570 0.295 0.000 2.647 89 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 89 I C -0.954 175.268 176.117 0.174 0.000 1.078 89 I CA -0.580 60.865 61.300 0.241 0.000 1.048 89 I CB 2.503 40.628 38.000 0.208 0.000 1.239 89 I HN 0.410 nan 8.210 nan 0.000 0.421 90 D N 7.372 127.877 120.400 0.176 0.000 2.454 90 D HA 0.311 4.951 4.640 -0.000 0.000 0.247 90 D C -1.739 174.590 176.300 0.050 0.000 1.129 90 D CA -2.333 51.726 54.000 0.098 0.000 0.877 90 D CB 2.078 43.041 40.800 0.272 0.000 1.082 90 D HN 0.138 nan 8.370 nan 0.000 0.537 91 P HA -0.108 nan 4.420 nan 0.000 0.216 91 P C 0.325 177.594 177.300 -0.051 0.000 1.154 91 P CA 1.028 64.104 63.100 -0.041 0.000 0.865 91 P CB 0.615 32.260 31.700 -0.091 0.000 0.789 92 I N -0.268 120.261 120.570 -0.068 0.000 2.542 92 I HA 0.252 4.422 4.170 -0.000 0.000 0.278 92 I C -0.529 175.598 176.117 0.016 0.000 1.069 92 I CA -0.839 60.414 61.300 -0.079 0.000 1.100 92 I CB 1.457 39.309 38.000 -0.247 0.000 1.204 92 I HN -0.262 nan 8.210 nan 0.000 0.470 93 D N 4.817 125.259 120.400 0.070 0.000 2.343 93 D HA 0.469 5.109 4.640 -0.000 0.000 0.255 93 D C 0.907 177.274 176.300 0.113 0.000 1.187 93 D CA 0.967 55.035 54.000 0.114 0.000 0.875 93 D CB 0.838 41.708 40.800 0.117 0.000 1.136 93 D HN 0.817 nan 8.370 nan 0.000 0.469 94 G N 2.531 111.409 108.800 0.130 0.000 2.226 94 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.176 94 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.176 94 G C 1.129 176.140 174.900 0.186 0.000 1.042 94 G CA 0.168 45.364 45.100 0.160 0.000 0.732 94 G HN 0.540 nan 8.290 nan 0.000 0.494 95 T N 0.523 115.170 114.554 0.154 0.000 2.699 95 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 95 T C 2.649 177.499 174.700 0.249 0.000 1.036 95 T CA 2.430 64.639 62.100 0.181 0.000 1.147 95 T CB -0.290 68.650 68.868 0.119 0.000 0.862 95 T HN 0.525 nan 8.240 nan 0.000 0.446 96 T N 2.497 117.168 114.554 0.195 0.000 2.684 96 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 96 T C 2.049 176.909 174.700 0.267 0.000 1.036 96 T CA 1.216 63.441 62.100 0.208 0.000 1.148 96 T CB -0.469 68.472 68.868 0.122 0.000 0.863 96 T HN 0.325 nan 8.240 nan 0.000 0.436 97 N N 0.985 119.825 118.700 0.234 0.000 2.061 97 N HA -0.091 4.649 4.740 -0.000 0.000 0.193 97 N C 1.507 177.209 175.510 0.321 0.000 1.030 97 N CA 0.993 54.223 53.050 0.299 0.000 0.856 97 N CB -0.745 37.964 38.487 0.370 0.000 1.023 97 N HN 0.388 nan 8.380 nan 0.000 0.424 98 F N 1.873 121.911 119.950 0.146 0.000 2.091 98 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 98 F C 2.159 177.999 175.800 0.068 0.000 1.103 98 F CA 1.071 59.126 58.000 0.091 0.000 1.228 98 F CB -0.502 38.535 39.000 0.063 0.000 0.984 98 F HN -0.188 nan 8.300 nan 0.000 0.477 99 V N 0.146 120.070 119.914 0.017 0.000 2.392 99 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 99 V C 2.271 178.177 176.094 -0.314 0.000 1.059 99 V CA 2.362 64.565 62.300 -0.162 0.000 1.051 99 V CB -0.896 30.912 31.823 -0.026 0.000 0.658 99 V HN 0.478 nan 8.190 nan 0.000 0.455 100 H N -0.366 118.683 119.070 -0.035 0.000 2.563 100 H HA 0.202 4.758 4.556 -0.000 0.000 0.264 100 H C 1.082 176.415 175.328 0.009 0.000 0.957 100 H CA 0.346 56.397 56.048 0.005 0.000 1.173 100 H CB 0.258 30.058 29.762 0.062 0.000 1.420 100 H HN 0.418 nan 8.280 nan 0.000 0.551 101 R N -1.036 119.479 120.500 0.024 0.000 3.872 101 R HA -0.187 4.153 4.340 -0.000 0.000 0.341 101 R C -0.441 175.919 176.300 0.099 0.000 1.172 101 R CA 0.255 56.350 56.100 -0.009 0.000 0.901 101 R CB -2.630 27.633 30.300 -0.062 0.000 1.422 101 R HN 0.086 nan 8.270 nan 0.000 0.523 102 F N 4.072 124.053 119.950 0.053 0.000 2.506 102 F HA 0.176 4.704 4.527 0.000 0.000 0.371 102 F C -1.036 174.756 175.800 -0.013 0.000 1.078 102 F CA -2.211 55.828 58.000 0.066 0.000 1.195 102 F CB 0.762 39.840 39.000 0.130 0.000 1.099 102 F HN -0.132 nan 8.300 nan 0.000 0.548 103 P HA -0.093 nan 4.420 nan 0.000 0.269 103 P C -0.861 175.855 177.300 -0.973 0.000 1.376 103 P CA 0.717 63.439 63.100 -0.631 0.000 0.775 103 P CB -0.702 30.556 31.700 -0.736 0.000 1.345 104 F N 1.260 121.251 119.950 0.067 0.000 2.359 104 F HA 0.288 4.814 4.527 -0.000 0.000 0.370 104 F C 0.473 176.353 175.800 0.133 0.000 1.077 104 F CA -1.306 56.754 58.000 0.101 0.000 1.136 104 F CB 1.408 40.495 39.000 0.144 0.000 1.387 104 F HN -0.236 nan 8.300 nan 0.000 0.468 105 V N 0.148 120.153 119.914 0.152 0.000 2.733 105 V HA 1.009 5.129 4.120 -0.000 0.000 0.306 105 V C -0.916 175.220 176.094 0.070 0.000 1.084 105 V CA -0.897 61.485 62.300 0.138 0.000 0.905 105 V CB 1.297 33.221 31.823 0.170 0.000 1.010 105 V HN 0.687 nan 8.190 nan 0.000 0.424 106 A N 3.849 126.714 122.820 0.075 0.000 2.413 106 A HA 0.932 5.252 4.320 -0.000 0.000 0.307 106 A C -0.750 176.882 177.584 0.080 0.000 1.087 106 A CA -0.816 51.262 52.037 0.070 0.000 0.750 106 A CB 2.190 21.248 19.000 0.097 0.000 1.296 106 A HN 1.501 nan 8.150 nan 0.000 0.423 107 V N 1.542 121.530 119.914 0.125 0.000 2.383 107 V HA 0.555 4.675 4.120 -0.000 0.000 0.275 107 V C 0.469 176.666 176.094 0.173 0.000 1.036 107 V CA -0.181 62.203 62.300 0.141 0.000 0.889 107 V CB 1.169 33.100 31.823 0.180 0.000 0.985 107 V HN 0.852 nan 8.190 nan 0.000 0.459 108 S N 6.179 121.973 115.700 0.157 0.000 2.478 108 S HA 0.776 5.246 4.470 -0.000 0.000 0.312 108 S C -0.865 173.856 174.600 0.201 0.000 1.094 108 S CA -0.509 57.795 58.200 0.174 0.000 1.081 108 S CB 0.524 63.816 63.200 0.154 0.000 1.007 108 S HN 0.539 nan 8.310 nan 0.000 0.475 109 I N 3.955 124.658 120.570 0.222 0.000 2.447 109 I HA 0.523 4.693 4.170 -0.000 0.000 0.287 109 I C 0.484 176.717 176.117 0.193 0.000 1.023 109 I CA -0.634 60.825 61.300 0.266 0.000 1.083 109 I CB 2.116 40.342 38.000 0.377 0.000 1.245 109 I HN 0.715 nan 8.210 nan 0.000 0.434 110 G N 4.804 113.669 108.800 0.110 0.000 2.416 110 G HA2 0.648 4.608 3.960 -0.000 0.000 0.329 110 G HA3 0.648 4.608 3.960 -0.000 0.000 0.329 110 G C -1.740 172.994 174.900 -0.278 0.000 1.173 110 G CA -0.420 44.645 45.100 -0.058 0.000 0.929 110 G HN 0.384 nan 8.290 nan 0.000 0.475 111 F N 2.410 121.856 119.950 -0.840 0.000 2.427 111 F HA 0.708 5.235 4.527 0.000 0.000 0.348 111 F C 0.044 175.298 175.800 -0.911 0.000 1.125 111 F CA -1.027 56.214 58.000 -1.266 0.000 0.989 111 F CB 1.641 39.210 39.000 -2.385 0.000 1.165 111 F HN 0.642 nan 8.300 nan 0.000 0.442 112 A N 5.798 127.860 122.820 -1.263 0.000 2.318 112 A HA 0.756 5.076 4.320 -0.000 0.000 0.324 112 A C -1.606 175.265 177.584 -1.189 0.000 1.170 112 A CA -0.673 50.780 52.037 -0.972 0.000 0.810 112 A CB 1.513 20.188 19.000 -0.542 0.000 1.198 112 A HN 1.043 nan 8.150 nan 0.000 0.484 113 V N 2.517 121.887 119.914 -0.907 0.000 2.638 113 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 113 V C -0.149 175.730 176.094 -0.358 0.000 1.052 113 V CA -0.299 61.585 62.300 -0.692 0.000 0.885 113 V CB 0.855 32.186 31.823 -0.819 0.000 0.999 113 V HN 1.133 nan 8.190 nan 0.000 0.424 114 N N 4.359 122.909 118.700 -0.250 0.000 2.735 114 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 114 N C 0.285 175.704 175.510 -0.153 0.000 1.083 114 N CA 0.732 53.694 53.050 -0.146 0.000 0.703 114 N CB -1.170 37.269 38.487 -0.079 0.000 1.005 114 N HN 0.944 nan 8.380 nan 0.000 0.550 115 K N -2.117 118.161 120.400 -0.203 0.000 3.130 115 K HA -0.268 4.052 4.320 -0.000 0.000 0.282 115 K C -0.918 175.580 176.600 -0.171 0.000 1.145 115 K CA 1.329 57.505 56.287 -0.184 0.000 0.831 115 K CB -0.778 31.644 32.500 -0.130 0.000 1.226 115 K HN 0.487 nan 8.250 nan 0.000 0.478 116 K N 0.828 121.109 120.400 -0.200 0.000 2.397 116 K HA 0.344 4.664 4.320 -0.000 0.000 0.253 116 K C -0.034 176.429 176.600 -0.227 0.000 0.932 116 K CA -1.041 55.155 56.287 -0.153 0.000 0.795 116 K CB 1.683 34.125 32.500 -0.098 0.000 1.159 116 K HN -0.114 nan 8.250 nan 0.000 0.424 117 I N 3.387 123.852 120.570 -0.175 0.000 2.668 117 I HA -0.092 4.078 4.170 -0.000 0.000 0.285 117 I C 1.364 177.376 176.117 -0.176 0.000 1.168 117 I CA 0.781 61.953 61.300 -0.213 0.000 1.424 117 I CB 0.184 38.118 38.000 -0.111 0.000 1.377 117 I HN 0.713 nan 8.210 nan 0.000 0.560 118 E N 5.670 125.719 120.200 -0.251 0.000 2.162 118 E HA 0.087 4.437 4.350 -0.000 0.000 0.193 118 E C -0.109 176.565 176.600 0.123 0.000 0.953 118 E CA 0.784 57.136 56.400 -0.081 0.000 0.849 118 E CB 0.492 30.109 29.700 -0.137 0.000 0.810 118 E HN 0.586 nan 8.360 nan 0.000 0.470 119 F N -1.608 118.355 119.950 0.021 0.000 2.662 119 F HA 0.768 5.295 4.527 0.000 0.000 0.312 119 F C -0.304 175.517 175.800 0.035 0.000 1.113 119 F CA -1.256 56.769 58.000 0.041 0.000 0.951 119 F CB 1.308 40.331 39.000 0.040 0.000 1.344 119 F HN -0.143 nan 8.300 nan 0.000 0.462 120 G N 0.577 109.606 108.800 0.381 0.000 2.682 120 G HA2 0.622 4.581 3.960 -0.000 0.000 0.300 120 G HA3 0.622 4.581 3.960 -0.000 0.000 0.300 120 G C -2.486 172.608 174.900 0.324 0.000 1.391 120 G CA -1.091 44.170 45.100 0.270 0.000 0.990 120 G HN 0.808 nan 8.290 nan 0.000 0.501 121 V N 1.140 121.235 119.914 0.301 0.000 2.577 121 V HA 0.621 4.741 4.120 -0.000 0.000 0.303 121 V C -0.595 175.652 176.094 0.254 0.000 1.042 121 V CA -0.731 61.733 62.300 0.274 0.000 0.872 121 V CB 1.741 33.725 31.823 0.268 0.000 0.998 121 V HN 0.628 nan 8.190 nan 0.000 0.423 122 V N 5.133 125.217 119.914 0.284 0.000 2.482 122 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 122 V C -1.398 174.939 176.094 0.406 0.000 1.026 122 V CA -0.670 61.797 62.300 0.278 0.000 0.856 122 V CB 1.837 33.762 31.823 0.171 0.000 1.001 122 V HN 0.775 nan 8.190 nan 0.000 0.424 123 Y N 3.755 124.167 120.300 0.188 0.000 2.478 123 Y HA 0.480 5.030 4.550 -0.000 0.000 0.329 123 Y C 0.618 176.613 175.900 0.159 0.000 0.967 123 Y CA -0.835 57.363 58.100 0.163 0.000 1.255 123 Y CB 1.666 40.189 38.460 0.104 0.000 1.103 123 Y HN 0.579 nan 8.280 nan 0.000 0.497 124 S N 5.769 121.440 115.700 -0.048 0.000 2.701 124 S HA 0.080 4.550 4.470 -0.000 0.000 0.317 124 S C 1.519 175.827 174.600 -0.488 0.000 1.149 124 S CA -0.049 58.085 58.200 -0.110 0.000 1.052 124 S CB -1.013 62.271 63.200 0.139 0.000 1.257 124 S HN 0.937 nan 8.310 nan 0.000 0.532 125 C N 4.384 123.305 119.300 -0.631 0.000 2.413 125 C HA -0.048 4.412 4.460 -0.000 0.000 0.276 125 C C 2.180 176.975 174.990 -0.326 0.000 1.248 125 C CA 0.998 59.592 59.018 -0.707 0.000 1.742 125 C CB -1.530 25.990 27.740 -0.365 0.000 2.017 125 C HN 0.628 nan 8.230 nan 0.000 0.481 126 V N 2.220 122.011 119.914 -0.205 0.000 2.407 126 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 126 V C 2.719 178.717 176.094 -0.161 0.000 1.055 126 V CA 2.502 64.701 62.300 -0.168 0.000 1.049 126 V CB -0.942 30.762 31.823 -0.197 0.000 0.662 126 V HN 0.676 nan 8.190 nan 0.000 0.455 127 E N 0.567 120.673 120.200 -0.156 0.000 2.371 127 E HA 0.173 4.523 4.350 -0.000 0.000 0.194 127 E C 1.607 178.173 176.600 -0.058 0.000 1.012 127 E CA 0.603 56.953 56.400 -0.083 0.000 0.860 127 E CB -0.102 29.594 29.700 -0.006 0.000 0.811 127 E HN 0.617 nan 8.360 nan 0.000 0.502 128 G N 2.309 111.044 108.800 -0.107 0.000 2.246 128 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.273 128 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.273 128 G C -0.257 174.696 174.900 0.088 0.000 1.055 128 G CA 0.198 45.307 45.100 0.015 0.000 0.851 128 G HN 0.128 nan 8.290 nan 0.000 0.500 129 K N -0.410 119.996 120.400 0.010 0.000 2.316 129 K HA 0.526 4.846 4.320 -0.000 0.000 0.267 129 K C 0.081 176.728 176.600 0.079 0.000 1.025 129 K CA -0.854 55.417 56.287 -0.027 0.000 0.896 129 K CB 1.107 33.551 32.500 -0.092 0.000 1.124 129 K HN 0.197 nan 8.250 nan 0.000 0.451 130 M N 4.424 124.076 119.600 0.088 0.000 2.063 130 M HA 0.253 4.733 4.480 -0.000 0.000 0.348 130 M C -1.689 174.618 176.300 0.012 0.000 1.180 130 M CA -0.205 55.210 55.300 0.192 0.000 1.059 130 M CB 0.292 32.961 32.600 0.114 0.000 1.544 130 M HN 0.363 nan 8.290 nan 0.000 0.447 131 Y N 3.336 123.749 120.300 0.189 0.000 2.328 131 Y HA 0.694 5.244 4.550 0.000 0.000 0.337 131 Y C 0.488 176.484 175.900 0.161 0.000 1.008 131 Y CA -0.343 57.850 58.100 0.155 0.000 1.129 131 Y CB 1.459 39.991 38.460 0.121 0.000 1.185 131 Y HN 0.744 nan 8.280 nan 0.000 0.476 132 T N -0.117 114.628 114.554 0.319 0.000 2.883 132 T HA 0.960 5.310 4.350 -0.000 0.000 0.301 132 T C -1.004 173.869 174.700 0.288 0.000 1.158 132 T CA -0.961 61.299 62.100 0.268 0.000 1.007 132 T CB 2.007 70.987 68.868 0.187 0.000 1.186 132 T HN 0.900 nan 8.240 nan 0.000 0.499 133 A N 1.098 124.071 122.820 0.255 0.000 2.577 133 A HA 0.838 5.158 4.320 -0.000 0.000 0.297 133 A C -1.033 176.696 177.584 0.242 0.000 1.060 133 A CA -1.037 51.145 52.037 0.241 0.000 0.697 133 A CB 1.712 20.812 19.000 0.167 0.000 1.281 133 A HN 1.115 nan 8.150 nan 0.000 0.402 134 R N 1.114 121.749 120.500 0.224 0.000 2.532 134 R HA 0.570 4.910 4.340 -0.000 0.000 0.297 134 R C -0.579 175.828 176.300 0.179 0.000 0.984 134 R CA -0.640 55.596 56.100 0.227 0.000 0.884 134 R CB 1.203 31.617 30.300 0.192 0.000 1.182 134 R HN 0.656 nan 8.270 nan 0.000 0.442 135 K N 2.863 123.360 120.400 0.162 0.000 2.511 135 K HA 0.017 4.337 4.320 -0.000 0.000 0.277 135 K C 0.873 177.543 176.600 0.116 0.000 1.025 135 K CA 2.112 58.469 56.287 0.116 0.000 1.112 135 K CB -0.015 32.547 32.500 0.104 0.000 0.859 135 K HN 0.820 nan 8.250 nan 0.000 0.485 136 G N 3.744 112.599 108.800 0.091 0.000 2.189 136 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 136 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 136 G C 0.585 175.544 174.900 0.099 0.000 0.975 136 G CA 0.676 45.826 45.100 0.083 0.000 0.644 136 G HN 0.599 nan 8.290 nan 0.000 0.537 137 K N 0.161 120.639 120.400 0.129 0.000 2.402 137 K HA 0.462 4.782 4.320 -0.000 0.000 0.204 137 K C 1.092 177.844 176.600 0.255 0.000 1.056 137 K CA 0.700 57.089 56.287 0.169 0.000 1.069 137 K CB 1.164 33.764 32.500 0.166 0.000 0.888 137 K HN 1.638 nan 8.250 nan 0.000 0.546 138 G N 1.062 109.966 108.800 0.173 0.000 2.570 138 G HA2 0.084 4.044 3.960 -0.000 0.000 0.686 138 G HA3 0.084 4.044 3.960 -0.000 0.000 0.686 138 G C -1.364 173.540 174.900 0.006 0.000 1.257 138 G CA -0.566 44.556 45.100 0.036 0.000 0.846 138 G HN 0.249 nan 8.290 nan 0.000 0.627 139 A N 0.061 122.671 122.820 -0.351 0.000 2.331 139 A HA 0.974 5.294 4.320 -0.000 0.000 0.320 139 A C -0.813 176.415 177.584 -0.594 0.000 1.138 139 A CA -0.479 51.441 52.037 -0.194 0.000 0.790 139 A CB 0.913 19.868 19.000 -0.075 0.000 1.206 139 A HN 1.423 nan 8.150 nan 0.000 0.470 140 F N 0.190 120.197 119.950 0.094 0.000 2.613 140 F HA 0.642 5.169 4.527 -0.000 0.000 0.314 140 F C -0.069 175.762 175.800 0.052 0.000 1.075 140 F CA -0.719 57.319 58.000 0.062 0.000 0.945 140 F CB 2.249 41.270 39.000 0.035 0.000 1.310 140 F HN 0.624 nan 8.300 nan 0.000 0.467 141 C N 2.640 122.026 119.300 0.144 0.000 2.478 141 C HA 0.437 4.897 4.460 -0.000 0.000 0.334 141 C C -0.363 174.604 174.990 -0.037 0.000 1.106 141 C CA -0.845 58.110 59.018 -0.105 0.000 1.363 141 C CB -1.231 26.325 27.740 -0.306 0.000 1.941 141 C HN 0.959 nan 8.230 nan 0.000 0.436 142 N N 4.147 122.824 118.700 -0.037 0.000 2.714 142 N HA -0.208 4.532 4.740 -0.000 0.000 0.252 142 N C 1.028 176.558 175.510 0.033 0.000 1.014 142 N CA 0.942 53.989 53.050 -0.007 0.000 0.735 142 N CB -0.819 37.655 38.487 -0.023 0.000 0.924 142 N HN 1.613 nan 8.380 nan 0.000 0.540 143 G N -0.354 108.489 108.800 0.072 0.000 2.189 143 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.267 143 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.267 143 G C -0.072 174.978 174.900 0.250 0.000 0.975 143 G CA 0.806 45.961 45.100 0.091 0.000 0.644 143 G HN 0.628 nan 8.290 nan 0.000 0.537 144 Q N 0.386 120.318 119.800 0.219 0.000 2.256 144 Q HA 0.541 4.881 4.340 -0.000 0.000 0.254 144 Q C 0.329 176.421 176.000 0.154 0.000 0.916 144 Q CA -0.690 55.220 55.803 0.178 0.000 0.932 144 Q CB 0.547 29.333 28.738 0.080 0.000 1.207 144 Q HN 0.302 nan 8.270 nan 0.000 0.426 145 K N 3.943 124.365 120.400 0.036 0.000 2.368 145 K HA 0.204 4.524 4.320 -0.000 0.000 0.282 145 K C -0.819 175.661 176.600 -0.199 0.000 1.035 145 K CA -0.116 55.976 56.287 -0.326 0.000 0.973 145 K CB 0.445 32.784 32.500 -0.270 0.000 0.957 145 K HN 0.605 nan 8.250 nan 0.000 0.474 146 L N 3.484 124.556 121.223 -0.252 0.000 2.343 146 L HA 0.389 4.729 4.340 -0.000 0.000 0.275 146 L C -0.163 176.646 176.870 -0.102 0.000 1.056 146 L CA -0.553 54.224 54.840 -0.106 0.000 0.804 146 L CB 1.538 43.571 42.059 -0.043 0.000 1.203 146 L HN 0.657 nan 8.230 nan 0.000 0.440 147 Q N 1.805 121.575 119.800 -0.050 0.000 2.268 147 Q HA 0.398 4.738 4.340 -0.000 0.000 0.266 147 Q C -0.984 175.004 176.000 -0.020 0.000 1.006 147 Q CA -0.678 55.101 55.803 -0.039 0.000 0.824 147 Q CB 2.695 31.412 28.738 -0.035 0.000 1.306 147 Q HN 0.533 nan 8.270 nan 0.000 0.424 148 V N 1.231 121.133 119.914 -0.020 0.000 3.287 148 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 148 V C 0.541 176.630 176.094 -0.008 0.000 1.103 148 V CA 0.078 62.370 62.300 -0.013 0.000 1.159 148 V CB 0.829 32.642 31.823 -0.016 0.000 1.036 148 V HN 0.864 nan 8.190 nan 0.000 0.487 149 S N 1.518 117.216 115.700 -0.004 0.000 2.634 149 S HA 0.237 4.707 4.470 -0.000 0.000 0.261 149 S C 0.479 175.075 174.600 -0.007 0.000 1.271 149 S CA -0.079 58.120 58.200 -0.002 0.000 0.985 149 S CB 0.840 64.041 63.200 0.002 0.000 0.968 149 S HN 0.808 nan 8.310 nan 0.000 0.568 150 Q N -0.820 118.976 119.800 -0.006 0.000 2.356 150 Q HA 0.155 4.495 4.340 -0.000 0.000 0.205 150 Q C -0.140 175.851 176.000 -0.014 0.000 0.901 150 Q CA -0.170 55.627 55.803 -0.009 0.000 0.938 150 Q CB 0.136 28.870 28.738 -0.007 0.000 1.081 150 Q HN 0.660 nan 8.270 nan 0.000 0.517 151 Q N 1.716 121.506 119.800 -0.017 0.000 2.262 151 Q HA -0.129 4.211 4.340 -0.000 0.000 0.298 151 Q C -0.015 175.966 176.000 -0.032 0.000 1.083 151 Q CA 1.073 56.859 55.803 -0.029 0.000 0.962 151 Q CB 0.392 29.107 28.738 -0.039 0.000 1.104 151 Q HN 0.225 nan 8.270 nan 0.000 0.376 152 E N 2.200 122.380 120.200 -0.034 0.000 2.511 152 E HA 0.053 4.403 4.350 -0.000 0.000 0.209 152 E C -0.611 175.963 176.600 -0.042 0.000 0.986 152 E CA -0.044 56.336 56.400 -0.034 0.000 0.974 152 E CB 0.661 30.345 29.700 -0.026 0.000 1.030 152 E HN 0.493 nan 8.360 nan 0.000 0.490 153 D N 1.119 121.487 120.400 -0.054 0.000 2.359 153 D HA 0.083 4.723 4.640 -0.000 0.000 0.230 153 D C 0.648 176.894 176.300 -0.090 0.000 1.118 153 D CA -0.339 53.622 54.000 -0.065 0.000 0.844 153 D CB 1.148 41.911 40.800 -0.062 0.000 1.059 153 D HN -0.058 nan 8.370 nan 0.000 0.493 154 I N 3.356 123.879 120.570 -0.078 0.000 2.423 154 I HA -0.242 3.928 4.170 -0.000 0.000 0.254 154 I C 2.127 178.175 176.117 -0.115 0.000 1.151 154 I CA 1.703 62.952 61.300 -0.085 0.000 1.421 154 I CB 0.015 37.975 38.000 -0.066 0.000 1.079 154 I HN 0.576 nan 8.210 nan 0.000 0.431 155 T N -2.921 111.563 114.554 -0.116 0.000 3.072 155 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 155 T C 1.340 175.894 174.700 -0.242 0.000 1.127 155 T CA 0.694 62.721 62.100 -0.121 0.000 1.107 155 T CB -0.292 68.535 68.868 -0.068 0.000 0.910 155 T HN 0.375 nan 8.240 nan 0.000 0.513 156 K N 1.799 121.986 120.400 -0.354 0.000 2.537 156 K HA 0.259 4.579 4.320 -0.000 0.000 0.206 156 K C 0.282 176.454 176.600 -0.712 0.000 1.041 156 K CA -0.230 55.591 56.287 -0.775 0.000 1.090 156 K CB 0.867 33.152 32.500 -0.357 0.000 0.833 156 K HN 0.457 nan 8.250 nan 0.000 0.493 157 S N 0.456 115.915 115.700 -0.402 0.000 2.651 157 S HA 0.550 5.020 4.470 -0.000 0.000 0.291 157 S C -0.582 173.985 174.600 -0.055 0.000 1.141 157 S CA -0.937 57.157 58.200 -0.177 0.000 1.027 157 S CB 1.447 64.593 63.200 -0.090 0.000 1.043 157 S HN 0.147 nan 8.310 nan 0.000 0.530 158 L N 2.223 123.460 121.223 0.023 0.000 2.325 158 L HA 0.625 4.965 4.340 -0.000 0.000 0.281 158 L C -1.254 175.665 176.870 0.082 0.000 1.004 158 L CA -0.624 54.267 54.840 0.085 0.000 0.823 158 L CB 0.870 42.988 42.059 0.098 0.000 1.236 158 L HN 0.819 nan 8.230 nan 0.000 0.415 159 L N 5.163 126.453 121.223 0.111 0.000 2.334 159 L HA 0.798 5.138 4.340 -0.000 0.000 0.270 159 L C -0.804 176.141 176.870 0.125 0.000 1.018 159 L CA -1.165 53.755 54.840 0.134 0.000 0.811 159 L CB 1.995 44.164 42.059 0.184 0.000 1.271 159 L HN 0.275 nan 8.230 nan 0.000 0.443 160 V N -0.011 119.989 119.914 0.142 0.000 2.735 160 V HA 0.783 4.903 4.120 -0.000 0.000 0.310 160 V C -0.252 175.903 176.094 0.100 0.000 1.061 160 V CA -0.336 62.040 62.300 0.127 0.000 0.913 160 V CB 1.974 33.870 31.823 0.122 0.000 1.005 160 V HN 0.900 nan 8.190 nan 0.000 0.428 161 T N 2.201 116.751 114.554 -0.007 0.000 2.700 161 T HA 0.513 4.863 4.350 -0.000 0.000 0.307 161 T C -2.087 172.546 174.700 -0.111 0.000 1.580 161 T CA -0.424 61.520 62.100 -0.260 0.000 0.992 161 T CB 2.113 70.549 68.868 -0.720 0.000 1.577 161 T HN 0.676 nan 8.240 nan 0.000 0.496 162 E N 1.074 121.181 120.200 -0.155 0.000 2.369 162 E HA 0.456 4.806 4.350 -0.000 0.000 0.270 162 E C 0.151 176.684 176.600 -0.111 0.000 0.909 162 E CA -0.663 55.688 56.400 -0.081 0.000 0.775 162 E CB 1.938 31.632 29.700 -0.011 0.000 1.270 162 E HN 0.396 nan 8.360 nan 0.000 0.445 163 L N 0.935 122.111 121.223 -0.079 0.000 2.291 163 L HA 0.125 4.465 4.340 -0.000 0.000 0.214 163 L C 1.027 177.868 176.870 -0.049 0.000 1.120 163 L CA 1.863 56.663 54.840 -0.066 0.000 0.799 163 L CB -0.677 41.345 42.059 -0.062 0.000 0.925 163 L HN 0.851 nan 8.230 nan 0.000 0.446 164 G N -1.764 107.014 108.800 -0.038 0.000 2.712 164 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.683 164 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.683 164 G C 0.492 175.393 174.900 0.001 0.000 1.320 164 G CA -0.023 45.066 45.100 -0.018 0.000 0.847 164 G HN 0.293 nan 8.290 nan 0.000 0.553 165 S N -1.469 114.244 115.700 0.021 0.000 2.535 165 S HA 0.501 4.971 4.470 -0.000 0.000 0.214 165 S C 1.227 175.846 174.600 0.030 0.000 0.980 165 S CA 1.224 59.447 58.200 0.038 0.000 0.907 165 S CB 0.445 63.689 63.200 0.075 0.000 0.790 165 S HN 1.788 nan 8.310 nan 0.000 0.510 166 S N 1.258 116.969 115.700 0.019 0.000 2.548 166 S HA 0.411 4.881 4.470 -0.000 0.000 0.277 166 S C 0.688 175.291 174.600 0.006 0.000 1.315 166 S CA -0.682 57.527 58.200 0.015 0.000 1.050 166 S CB 0.361 63.565 63.200 0.008 0.000 0.918 166 S HN 0.330 nan 8.310 nan 0.000 0.497 167 R N 2.531 123.036 120.500 0.008 0.000 2.508 167 R HA 0.161 4.501 4.340 -0.000 0.000 0.300 167 R C -0.083 176.219 176.300 0.003 0.000 0.970 167 R CA -0.070 56.032 56.100 0.004 0.000 1.102 167 R CB -0.249 30.055 30.300 0.005 0.000 1.246 167 R HN 0.512 nan 8.270 nan 0.000 0.539 168 T N 3.668 118.224 114.554 0.004 0.000 2.834 168 T HA 0.080 4.430 4.350 -0.000 0.000 0.298 168 T C -1.500 173.200 174.700 -0.000 0.000 0.966 168 T CA -1.061 61.041 62.100 0.003 0.000 1.141 168 T CB 1.428 70.298 68.868 0.004 0.000 0.905 168 T HN -0.000 nan 8.240 nan 0.000 0.535 169 P HA -0.180 nan 4.420 nan 0.000 0.215 169 P C 1.389 178.687 177.300 -0.003 0.000 1.157 169 P CA 1.094 64.193 63.100 -0.002 0.000 0.874 169 P CB 0.261 31.960 31.700 -0.002 0.000 0.790 170 E N -0.677 119.522 120.200 -0.002 0.000 2.051 170 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 170 E C 1.708 178.306 176.600 -0.003 0.000 0.991 170 E CA 1.839 58.237 56.400 -0.002 0.000 0.799 170 E CB -0.355 29.343 29.700 -0.002 0.000 0.748 170 E HN 0.151 nan 8.360 nan 0.000 0.449 171 T N 0.632 115.184 114.554 -0.003 0.000 2.674 171 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 171 T C 2.010 176.707 174.700 -0.005 0.000 1.039 171 T CA 1.387 63.484 62.100 -0.004 0.000 1.150 171 T CB -0.325 68.541 68.868 -0.004 0.000 0.864 171 T HN 0.027 nan 8.240 nan 0.000 0.427 172 V N 1.406 121.316 119.914 -0.006 0.000 2.282 172 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 172 V C 2.653 178.742 176.094 -0.007 0.000 1.057 172 V CA 1.833 64.128 62.300 -0.009 0.000 1.032 172 V CB -0.622 31.194 31.823 -0.010 0.000 0.645 172 V HN 0.342 nan 8.190 nan 0.000 0.447 173 R N -0.939 119.558 120.500 -0.005 0.000 2.091 173 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 173 R C 2.400 178.700 176.300 -0.001 0.000 1.136 173 R CA 1.969 58.067 56.100 -0.004 0.000 0.959 173 R CB -0.258 30.040 30.300 -0.003 0.000 0.856 173 R HN 0.431 nan 8.270 nan 0.000 0.437 174 M N -0.301 119.299 119.600 -0.000 0.000 2.086 174 M HA -0.181 4.298 4.480 -0.000 0.000 0.261 174 M C 2.097 178.404 176.300 0.012 0.000 1.067 174 M CA 1.460 56.762 55.300 0.003 0.000 1.116 174 M CB 0.092 32.692 32.600 0.000 0.000 1.348 174 M HN 0.071 nan 8.290 nan 0.000 0.407 175 V N 0.693 120.614 119.914 0.010 0.000 2.332 175 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 175 V C 2.196 178.305 176.094 0.025 0.000 1.055 175 V CA 1.680 63.992 62.300 0.020 0.000 1.038 175 V CB -0.687 31.134 31.823 -0.003 0.000 0.651 175 V HN 0.485 nan 8.190 nan 0.000 0.450 176 L N -0.287 120.940 121.223 0.006 0.000 2.109 176 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 176 L C 2.699 179.575 176.870 0.010 0.000 1.086 176 L CA 1.570 56.409 54.840 -0.001 0.000 0.760 176 L CB -0.566 41.484 42.059 -0.015 0.000 0.910 176 L HN 0.384 nan 8.230 nan 0.000 0.437 177 S N 0.193 115.900 115.700 0.012 0.000 2.368 177 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 177 S C 1.861 176.474 174.600 0.021 0.000 1.030 177 S CA 1.461 59.669 58.200 0.015 0.000 0.999 177 S CB -0.176 63.029 63.200 0.007 0.000 0.844 177 S HN 0.425 nan 8.310 nan 0.000 0.459 178 N N 1.195 119.912 118.700 0.029 0.000 2.120 178 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 178 N C 1.815 177.358 175.510 0.055 0.000 1.024 178 N CA 1.426 54.493 53.050 0.028 0.000 0.852 178 N CB -0.501 38.018 38.487 0.052 0.000 1.003 178 N HN 0.484 nan 8.380 nan 0.000 0.424 179 M N 0.818 120.472 119.600 0.091 0.000 2.065 179 M HA -0.172 4.308 4.480 -0.000 0.000 0.259 179 M C 2.136 178.497 176.300 0.101 0.000 1.069 179 M CA 1.417 56.778 55.300 0.103 0.000 1.110 179 M CB -0.402 32.216 32.600 0.030 0.000 1.328 179 M HN 0.212 nan 8.290 nan 0.000 0.405 180 E N 0.725 120.967 120.200 0.071 0.000 2.070 180 E HA -0.256 4.093 4.350 -0.000 0.000 0.197 180 E C 1.868 178.541 176.600 0.122 0.000 1.004 180 E CA 1.708 58.169 56.400 0.102 0.000 0.805 180 E CB 0.064 29.800 29.700 0.060 0.000 0.744 180 E HN 0.438 nan 8.360 nan 0.000 0.451 181 K N 0.116 120.555 120.400 0.065 0.000 2.032 181 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 181 K C 2.323 178.945 176.600 0.037 0.000 1.048 181 K CA 1.366 57.674 56.287 0.034 0.000 0.927 181 K CB -0.166 32.332 32.500 -0.004 0.000 0.712 181 K HN 0.182 nan 8.250 nan 0.000 0.441 182 L N -0.252 120.999 121.223 0.046 0.000 2.017 182 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 182 L C 2.371 179.309 176.870 0.115 0.000 1.073 182 L CA 0.995 55.861 54.840 0.044 0.000 0.745 182 L CB -0.449 41.614 42.059 0.007 0.000 0.894 182 L HN 0.097 nan 8.230 nan 0.000 0.432 183 F N 0.402 120.356 119.950 0.007 0.000 2.091 183 F HA -0.301 4.226 4.527 -0.000 0.000 0.299 183 F C 2.407 178.215 175.800 0.013 0.000 1.103 183 F CA 1.438 59.449 58.000 0.019 0.000 1.228 183 F CB -0.505 38.509 39.000 0.024 0.000 0.984 183 F HN 0.084 nan 8.300 nan 0.000 0.477 184 C N 0.091 119.423 119.300 0.053 0.000 2.539 184 C HA 0.069 4.529 4.460 -0.000 0.000 0.271 184 C C 2.746 177.703 174.990 -0.056 0.000 1.412 184 C CA -0.214 58.784 59.018 -0.033 0.000 1.729 184 C CB -1.851 25.912 27.740 0.039 0.000 1.739 184 C HN 0.450 nan 8.230 nan 0.000 0.570 185 I N 1.988 122.527 120.570 -0.052 0.000 2.151 185 I HA -0.105 4.065 4.170 -0.000 0.000 0.243 185 I C -0.651 175.427 176.117 -0.064 0.000 1.080 185 I CA 1.368 62.637 61.300 -0.052 0.000 1.339 185 I CB -1.338 36.633 38.000 -0.048 0.000 1.039 185 I HN 0.380 nan 8.210 nan 0.000 0.409 186 P HA 0.331 nan 4.420 nan 0.000 0.285 186 P C -0.804 176.434 177.300 -0.104 0.000 1.285 186 P CA -0.190 62.824 63.100 -0.143 0.000 0.854 186 P CB 1.928 33.504 31.700 -0.206 0.000 1.180 187 V N -2.826 117.024 119.914 -0.107 0.000 3.093 187 V HA 0.374 4.494 4.120 -0.000 0.000 0.320 187 V C 1.468 177.582 176.094 0.032 0.000 1.093 187 V CA -0.378 61.899 62.300 -0.039 0.000 1.016 187 V CB 0.756 32.592 31.823 0.022 0.000 1.096 187 V HN 0.587 nan 8.190 nan 0.000 0.452 188 H N 1.351 120.405 119.070 -0.027 0.000 2.387 188 H HA 0.337 4.892 4.556 -0.000 0.000 0.299 188 H C 1.069 176.421 175.328 0.039 0.000 1.090 188 H CA 0.805 56.846 56.048 -0.012 0.000 1.332 188 H CB 0.487 30.254 29.762 0.008 0.000 1.386 188 H HN 0.994 nan 8.280 nan 0.000 0.516 189 G N -0.543 108.395 108.800 0.230 0.000 2.328 189 G HA2 0.400 4.360 3.960 -0.000 0.000 0.295 189 G HA3 0.400 4.360 3.960 -0.000 0.000 0.295 189 G C -1.875 173.171 174.900 0.243 0.000 1.413 189 G CA -0.786 44.482 45.100 0.279 0.000 0.817 189 G HN 0.046 nan 8.290 nan 0.000 0.546 190 I N 0.651 121.350 120.570 0.215 0.000 2.569 190 I HA 0.535 4.705 4.170 -0.000 0.000 0.290 190 I C -0.546 175.609 176.117 0.064 0.000 1.088 190 I CA -1.019 60.360 61.300 0.130 0.000 1.047 190 I CB 2.283 40.348 38.000 0.109 0.000 1.237 190 I HN 0.263 nan 8.210 nan 0.000 0.421 191 R N 2.944 123.472 120.500 0.045 0.000 2.854 191 R HA 0.686 5.026 4.340 -0.000 0.000 0.271 191 R C -0.810 175.486 176.300 -0.007 0.000 0.996 191 R CA -0.949 55.159 56.100 0.014 0.000 0.961 191 R CB 2.126 32.431 30.300 0.008 0.000 1.182 191 R HN 0.606 nan 8.270 nan 0.000 0.479 192 S N 0.536 116.222 115.700 -0.024 0.000 2.737 192 S HA 0.219 4.689 4.470 -0.000 0.000 0.269 192 S C 0.189 174.765 174.600 -0.039 0.000 1.150 192 S CA -0.587 57.591 58.200 -0.036 0.000 1.077 192 S CB 0.953 64.121 63.200 -0.053 0.000 1.075 192 S HN 0.287 nan 8.310 nan 0.000 0.476 193 V N 3.677 123.558 119.914 -0.055 0.000 3.354 193 V HA 0.330 4.450 4.120 -0.000 0.000 0.258 193 V C 1.880 178.020 176.094 0.076 0.000 1.159 193 V CA 0.844 63.120 62.300 -0.039 0.000 1.125 193 V CB -0.209 31.473 31.823 -0.235 0.000 0.774 193 V HN 1.333 nan 8.190 nan 0.000 0.464 194 G N 0.873 109.683 108.800 0.016 0.000 2.134 194 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.209 194 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.209 194 G C 0.349 175.291 174.900 0.069 0.000 0.993 194 G CA 0.350 45.465 45.100 0.025 0.000 0.669 194 G HN 0.838 nan 8.290 nan 0.000 0.519 195 T N -2.278 112.299 114.554 0.039 0.000 3.172 195 T HA 0.753 5.103 4.350 -0.000 0.000 0.320 195 T C 1.258 175.913 174.700 -0.074 0.000 1.085 195 T CA 0.861 62.980 62.100 0.031 0.000 1.052 195 T CB 1.108 70.028 68.868 0.087 0.000 1.107 195 T HN 1.535 nan 8.240 nan 0.000 0.458 196 A N 3.931 126.708 122.820 -0.071 0.000 1.908 196 A HA 0.240 4.560 4.320 -0.000 0.000 0.218 196 A C 2.550 179.933 177.584 -0.334 0.000 1.181 196 A CA 2.230 54.123 52.037 -0.239 0.000 0.627 196 A CB -1.210 17.770 19.000 -0.033 0.000 0.818 196 A HN 1.412 nan 8.150 nan 0.000 0.445 197 A N -0.768 121.963 122.820 -0.148 0.000 1.930 197 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 197 A C 2.219 179.678 177.584 -0.207 0.000 1.175 197 A CA 1.768 53.721 52.037 -0.140 0.000 0.627 197 A CB -0.776 18.208 19.000 -0.026 0.000 0.815 197 A HN 0.393 nan 8.150 nan 0.000 0.443 198 V N 0.778 120.593 119.914 -0.165 0.000 2.379 198 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 198 V C 2.262 178.208 176.094 -0.248 0.000 1.044 198 V CA 1.897 64.098 62.300 -0.165 0.000 1.036 198 V CB -0.970 30.848 31.823 -0.009 0.000 0.664 198 V HN 0.517 nan 8.190 nan 0.000 0.453 199 N N 0.260 118.777 118.700 -0.304 0.000 2.069 199 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 199 N C 1.807 177.067 175.510 -0.415 0.000 1.031 199 N CA 1.809 54.632 53.050 -0.379 0.000 0.852 199 N CB -0.389 37.757 38.487 -0.569 0.000 1.018 199 N HN 0.412 nan 8.380 nan 0.000 0.423 200 M N -0.283 119.004 119.600 -0.521 0.000 2.229 200 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 200 M C 2.151 178.287 176.300 -0.274 0.000 1.063 200 M CA 0.840 55.926 55.300 -0.357 0.000 1.114 200 M CB -0.123 32.280 32.600 -0.328 0.000 1.387 200 M HN 0.162 nan 8.290 nan 0.000 0.420 201 C N 0.257 119.340 119.300 -0.362 0.000 2.422 201 C HA -0.091 4.369 4.460 -0.000 0.000 0.279 201 C C 2.583 177.396 174.990 -0.295 0.000 1.305 201 C CA 0.619 59.333 59.018 -0.506 0.000 1.757 201 C CB -1.043 26.032 27.740 -1.108 0.000 1.962 201 C HN 0.525 nan 8.230 nan 0.000 0.499 202 L N 0.002 121.100 121.223 -0.208 0.000 2.141 202 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 202 L C 2.537 179.373 176.870 -0.057 0.000 1.094 202 L CA 1.071 55.855 54.840 -0.093 0.000 0.763 202 L CB -0.586 41.417 42.059 -0.093 0.000 0.908 202 L HN 0.207 nan 8.230 nan 0.000 0.437 203 V N 0.112 119.982 119.914 -0.074 0.000 2.307 203 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 203 V C 2.750 178.824 176.094 -0.033 0.000 1.045 203 V CA 1.733 64.014 62.300 -0.032 0.000 1.024 203 V CB -0.822 30.995 31.823 -0.011 0.000 0.651 203 V HN 0.468 nan 8.190 nan 0.000 0.449 204 A N 0.684 123.471 122.820 -0.055 0.000 2.024 204 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 204 A C 2.388 179.975 177.584 0.004 0.000 1.164 204 A CA 2.395 54.413 52.037 -0.031 0.000 0.643 204 A CB -0.830 18.144 19.000 -0.043 0.000 0.806 204 A HN 0.660 nan 8.150 nan 0.000 0.451 205 T N -4.837 109.732 114.554 0.025 0.000 3.088 205 T HA 0.377 4.727 4.350 -0.000 0.000 0.259 205 T C 1.442 176.159 174.700 0.029 0.000 1.122 205 T CA 1.137 63.270 62.100 0.055 0.000 1.095 205 T CB 0.032 68.965 68.868 0.108 0.000 0.930 205 T HN 1.701 nan 8.240 nan 0.000 0.508 206 G N 0.062 108.870 108.800 0.014 0.000 2.175 206 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.244 206 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.244 206 G C 1.027 175.938 174.900 0.019 0.000 0.982 206 G CA 0.028 45.136 45.100 0.013 0.000 0.641 206 G HN 0.896 nan 8.290 nan 0.000 0.527 207 G N 0.014 108.827 108.800 0.021 0.000 2.408 207 G HA2 0.509 4.469 3.960 -0.000 0.000 0.215 207 G HA3 0.509 4.469 3.960 -0.000 0.000 0.215 207 G C 0.791 175.704 174.900 0.022 0.000 1.156 207 G CA 1.755 46.869 45.100 0.023 0.000 0.793 207 G HN 1.780 nan 8.290 nan 0.000 0.535 208 A N -0.258 122.573 122.820 0.018 0.000 2.374 208 A HA 0.600 4.920 4.320 -0.000 0.000 0.317 208 A C 0.218 177.819 177.584 0.027 0.000 1.094 208 A CA -0.464 51.590 52.037 0.028 0.000 0.765 208 A CB 1.268 20.285 19.000 0.029 0.000 1.268 208 A HN 0.006 nan 8.150 nan 0.000 0.438 209 D N 0.365 120.785 120.400 0.032 0.000 2.305 209 D HA 0.356 4.996 4.640 -0.000 0.000 0.206 209 D C 0.597 176.917 176.300 0.032 0.000 0.974 209 D CA 1.750 55.762 54.000 0.020 0.000 0.871 209 D CB 0.540 41.342 40.800 0.004 0.000 0.947 209 D HN 0.820 nan 8.370 nan 0.000 0.516 210 A N -0.203 122.655 122.820 0.063 0.000 2.599 210 A HA 0.460 4.780 4.320 -0.000 0.000 0.294 210 A C -2.143 175.547 177.584 0.176 0.000 1.055 210 A CA -0.768 51.327 52.037 0.096 0.000 0.683 210 A CB 1.115 20.156 19.000 0.068 0.000 1.278 210 A HN 0.035 nan 8.150 nan 0.000 0.412 211 Y N 1.367 121.695 120.300 0.046 0.000 2.425 211 Y HA 0.743 5.293 4.550 0.000 0.000 0.344 211 Y C -1.246 174.721 175.900 0.111 0.000 0.969 211 Y CA -1.241 56.880 58.100 0.034 0.000 1.052 211 Y CB 1.625 40.062 38.460 -0.038 0.000 1.215 211 Y HN 1.151 nan 8.280 nan 0.000 0.451 212 Y N 2.142 121.967 120.300 -0.791 0.000 2.588 212 Y HA 0.843 5.393 4.550 -0.000 0.000 0.343 212 Y C -1.466 173.929 175.900 -0.842 0.000 1.065 212 Y CA -1.490 56.198 58.100 -0.687 0.000 1.038 212 Y CB 1.964 40.244 38.460 -0.300 0.000 1.297 212 Y HN 0.749 nan 8.280 nan 0.000 0.467 213 E N 2.445 122.312 120.200 -0.555 0.000 2.401 213 E HA 0.500 4.850 4.350 -0.000 0.000 0.283 213 E C -2.076 174.435 176.600 -0.147 0.000 1.053 213 E CA -0.815 55.333 56.400 -0.420 0.000 0.842 213 E CB 1.769 31.242 29.700 -0.379 0.000 1.222 213 E HN 0.847 nan 8.360 nan 0.000 0.429 214 M N 2.472 122.014 119.600 -0.097 0.000 2.253 214 M HA 0.544 5.024 4.480 -0.000 0.000 0.314 214 M C 0.495 176.742 176.300 -0.087 0.000 1.019 214 M CA -0.010 55.251 55.300 -0.066 0.000 0.932 214 M CB 1.946 34.529 32.600 -0.029 0.000 1.606 214 M HN 0.871 nan 8.290 nan 0.000 0.430 215 G N 2.075 110.799 108.800 -0.127 0.000 2.205 215 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.180 215 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.180 215 G C -0.183 174.567 174.900 -0.250 0.000 1.004 215 G CA -0.109 44.895 45.100 -0.160 0.000 0.670 215 G HN 0.729 nan 8.290 nan 0.000 0.496 216 I N -0.710 119.728 120.570 -0.220 0.000 3.378 216 I HA 0.718 4.888 4.170 -0.000 0.000 0.284 216 I C 0.555 176.331 176.117 -0.568 0.000 1.157 216 I CA -0.855 60.308 61.300 -0.228 0.000 1.193 216 I CB 0.290 38.255 38.000 -0.060 0.000 1.461 216 I HN 0.114 nan 8.210 nan 0.000 0.674 217 H N -0.124 118.719 119.070 -0.379 0.000 2.834 217 H HA 0.245 4.801 4.556 -0.000 0.000 0.369 217 H C 0.717 175.646 175.328 -0.666 0.000 1.174 217 H CA -0.309 55.285 56.048 -0.757 0.000 1.165 217 H CB 1.773 30.529 29.762 -1.677 0.000 1.820 217 H HN 1.032 nan 8.280 nan 0.000 0.558 218 C N -0.028 118.976 119.300 -0.494 0.000 2.403 218 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 218 C C 2.370 177.316 174.990 -0.074 0.000 1.248 218 C CA 0.882 59.778 59.018 -0.204 0.000 1.762 218 C CB -1.825 25.849 27.740 -0.110 0.000 2.014 218 C HN 0.935 nan 8.230 nan 0.000 0.486 219 W N 2.041 123.415 121.300 0.124 0.000 2.425 219 W HA 0.135 4.795 4.660 -0.000 0.000 0.277 219 W C 1.600 178.180 176.519 0.101 0.000 1.231 219 W CA 1.067 58.473 57.345 0.101 0.000 1.248 219 W CB -1.061 28.448 29.460 0.082 0.000 1.117 219 W HN 0.184 nan 8.180 nan 0.000 0.568 220 D N 1.075 121.522 120.400 0.079 0.000 2.224 220 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 220 D C 2.254 178.599 176.300 0.074 0.000 0.965 220 D CA 2.231 56.302 54.000 0.118 0.000 0.852 220 D CB -0.172 40.666 40.800 0.064 0.000 0.947 220 D HN 0.415 nan 8.370 nan 0.000 0.494 221 V N -2.849 117.104 119.914 0.064 0.000 3.604 221 V HA 0.451 4.571 4.120 -0.000 0.000 0.277 221 V C 2.076 178.213 176.094 0.072 0.000 1.399 221 V CA 0.493 62.835 62.300 0.070 0.000 1.034 221 V CB 0.284 32.186 31.823 0.132 0.000 0.824 221 V HN 0.003 nan 8.190 nan 0.000 0.439 222 A N 1.945 124.820 122.820 0.092 0.000 1.908 222 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 222 A C 2.260 179.868 177.584 0.040 0.000 1.181 222 A CA 2.312 54.391 52.037 0.069 0.000 0.627 222 A CB -1.309 17.732 19.000 0.068 0.000 0.818 222 A HN 0.744 nan 8.150 nan 0.000 0.445 223 G N -1.006 107.834 108.800 0.066 0.000 2.394 223 G HA2 0.124 4.084 3.960 -0.000 0.000 0.214 223 G HA3 0.124 4.084 3.960 -0.000 0.000 0.214 223 G C 1.669 176.598 174.900 0.049 0.000 1.176 223 G CA 1.168 46.315 45.100 0.078 0.000 0.786 223 G HN 0.803 nan 8.290 nan 0.000 0.533 224 A N 0.674 123.499 122.820 0.007 0.000 2.072 224 A HA 0.333 4.653 4.320 -0.000 0.000 0.216 224 A C 2.577 180.115 177.584 -0.077 0.000 1.156 224 A CA 1.551 53.558 52.037 -0.049 0.000 0.701 224 A CB -0.729 18.204 19.000 -0.112 0.000 0.816 224 A HN 0.455 nan 8.150 nan 0.000 0.458 225 G N 0.408 109.155 108.800 -0.089 0.000 2.514 225 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 225 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 225 G C 1.550 176.380 174.900 -0.116 0.000 1.198 225 G CA 1.180 46.179 45.100 -0.167 0.000 0.780 225 G HN 0.492 nan 8.290 nan 0.000 0.565 226 I N 0.511 121.049 120.570 -0.054 0.000 2.454 226 I HA -0.090 4.080 4.170 -0.000 0.000 0.254 226 I C 2.520 178.642 176.117 0.008 0.000 1.156 226 I CA 0.735 62.028 61.300 -0.012 0.000 1.433 226 I CB -0.033 37.980 38.000 0.022 0.000 1.082 226 I HN 0.207 nan 8.210 nan 0.000 0.432 227 I N -0.374 120.203 120.570 0.011 0.000 2.252 227 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 227 I C 2.439 178.544 176.117 -0.019 0.000 1.102 227 I CA 0.980 62.294 61.300 0.022 0.000 1.385 227 I CB -0.410 37.610 38.000 0.033 0.000 1.064 227 I HN 0.040 nan 8.210 nan 0.000 0.414 228 V N 1.183 121.064 119.914 -0.054 0.000 2.295 228 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 228 V C 2.774 178.838 176.094 -0.051 0.000 1.049 228 V CA 2.617 64.880 62.300 -0.062 0.000 1.024 228 V CB -1.227 30.545 31.823 -0.085 0.000 0.648 228 V HN 0.643 nan 8.190 nan 0.000 0.447 229 T N -2.116 112.405 114.554 -0.054 0.000 2.777 229 T HA -0.177 4.172 4.350 -0.000 0.000 0.266 229 T C 1.665 176.352 174.700 -0.023 0.000 1.040 229 T CA 1.294 63.370 62.100 -0.040 0.000 1.141 229 T CB -0.324 68.518 68.868 -0.043 0.000 0.868 229 T HN 0.386 nan 8.240 nan 0.000 0.444 230 E N 1.502 121.694 120.200 -0.013 0.000 2.418 230 E HA 0.211 4.561 4.350 -0.000 0.000 0.197 230 E C 2.060 178.634 176.600 -0.042 0.000 1.026 230 E CA 0.783 57.179 56.400 -0.008 0.000 0.862 230 E CB -0.307 29.407 29.700 0.024 0.000 0.799 230 E HN 0.757 nan 8.360 nan 0.000 0.518 231 A N -0.404 122.389 122.820 -0.045 0.000 2.275 231 A HA 0.392 4.712 4.320 -0.000 0.000 0.212 231 A C 1.523 179.080 177.584 -0.045 0.000 1.201 231 A CA 0.822 52.823 52.037 -0.060 0.000 0.843 231 A CB 0.198 19.170 19.000 -0.048 0.000 0.873 231 A HN 0.216 nan 8.150 nan 0.000 0.492 232 G N -1.977 106.802 108.800 -0.034 0.000 2.148 232 G HA2 0.031 3.991 3.960 -0.000 0.000 0.203 232 G HA3 0.031 3.991 3.960 -0.000 0.000 0.203 232 G C 0.656 175.541 174.900 -0.025 0.000 0.993 232 G CA 0.128 45.212 45.100 -0.026 0.000 0.661 232 G HN 1.220 nan 8.290 nan 0.000 0.518 233 G N -1.100 107.682 108.800 -0.030 0.000 2.525 233 G HA2 0.849 4.809 3.960 -0.000 0.000 0.287 233 G HA3 0.849 4.809 3.960 -0.000 0.000 0.287 233 G C 0.098 174.976 174.900 -0.037 0.000 1.350 233 G CA 0.234 45.315 45.100 -0.032 0.000 1.039 233 G HN 1.601 nan 8.290 nan 0.000 0.513 234 V N -2.449 117.440 119.914 -0.041 0.000 2.925 234 V HA 0.774 4.894 4.120 -0.000 0.000 0.311 234 V C -0.605 175.445 176.094 -0.073 0.000 1.104 234 V CA -1.103 61.170 62.300 -0.045 0.000 0.954 234 V CB 1.585 33.393 31.823 -0.025 0.000 1.022 234 V HN 0.593 nan 8.190 nan 0.000 0.427 235 L N 4.396 125.561 121.223 -0.097 0.000 2.334 235 L HA 0.809 5.148 4.340 -0.000 0.000 0.276 235 L C -0.274 176.587 176.870 -0.015 0.000 1.014 235 L CA -0.420 54.311 54.840 -0.180 0.000 0.815 235 L CB 1.907 43.681 42.059 -0.475 0.000 1.268 235 L HN 0.861 nan 8.230 nan 0.000 0.428 236 M N 1.698 121.327 119.600 0.048 0.000 2.578 236 M HA 0.351 4.831 4.480 -0.000 0.000 0.276 236 M C -1.898 174.501 176.300 0.165 0.000 1.245 236 M CA -0.614 54.752 55.300 0.109 0.000 0.871 236 M CB 2.661 35.283 32.600 0.037 0.000 1.722 236 M HN 0.511 nan 8.290 nan 0.000 0.473 237 D N 1.208 121.684 120.400 0.126 0.000 2.329 237 D HA 0.231 4.871 4.640 -0.000 0.000 0.246 237 D C 0.763 177.085 176.300 0.037 0.000 1.111 237 D CA -0.112 53.939 54.000 0.085 0.000 0.941 237 D CB 1.858 42.671 40.800 0.022 0.000 1.169 237 D HN 0.445 nan 8.370 nan 0.000 0.441 238 V N 2.084 122.010 119.914 0.020 0.000 2.720 238 V HA -0.215 3.905 4.120 -0.000 0.000 0.256 238 V C 2.323 178.403 176.094 -0.024 0.000 1.082 238 V CA 2.250 64.545 62.300 -0.008 0.000 1.101 238 V CB -1.045 30.775 31.823 -0.004 0.000 0.693 238 V HN 0.791 nan 8.190 nan 0.000 0.479 239 T N -2.528 112.014 114.554 -0.019 0.000 3.072 239 T HA 0.185 4.535 4.350 -0.000 0.000 0.266 239 T C 1.667 176.354 174.700 -0.022 0.000 1.127 239 T CA 1.119 63.204 62.100 -0.024 0.000 1.107 239 T CB 0.271 69.124 68.868 -0.026 0.000 0.910 239 T HN 0.920 nan 8.240 nan 0.000 0.513 240 G N 0.313 109.103 108.800 -0.016 0.000 2.195 240 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.246 240 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.246 240 G C 0.526 175.423 174.900 -0.005 0.000 0.984 240 G CA -0.041 45.050 45.100 -0.014 0.000 0.633 240 G HN 1.017 nan 8.290 nan 0.000 0.525 241 G N 0.546 109.343 108.800 -0.005 0.000 2.553 241 G HA2 0.627 4.587 3.960 -0.000 0.000 0.278 241 G HA3 0.627 4.587 3.960 -0.000 0.000 0.278 241 G C -1.808 173.102 174.900 0.016 0.000 1.349 241 G CA -0.312 44.786 45.100 -0.003 0.000 1.037 241 G HN 0.305 nan 8.290 nan 0.000 0.508 242 P HA 0.111 nan 4.420 nan 0.000 0.271 242 P C -0.443 176.895 177.300 0.063 0.000 1.216 242 P CA -0.394 62.730 63.100 0.041 0.000 0.776 242 P CB 0.612 32.321 31.700 0.014 0.000 0.881 243 F N 2.813 122.744 119.950 -0.031 0.000 2.607 243 F HA 0.137 4.664 4.527 -0.000 0.000 0.374 243 F C 0.243 176.018 175.800 -0.042 0.000 1.104 243 F CA 0.516 58.496 58.000 -0.034 0.000 1.296 243 F CB 0.021 39.004 39.000 -0.028 0.000 1.085 243 F HN 0.201 nan 8.300 nan 0.000 0.584 244 D N 6.072 125.908 120.400 -0.941 0.000 2.476 244 D HA 0.113 4.753 4.640 -0.000 0.000 0.251 244 D C 0.459 176.106 176.300 -1.088 0.000 1.291 244 D CA -0.516 53.022 54.000 -0.769 0.000 0.939 244 D CB 1.107 41.686 40.800 -0.370 0.000 1.221 244 D HN 0.571 nan 8.370 nan 0.000 0.567 245 L N 3.645 124.270 121.223 -0.997 0.000 2.189 245 L HA -0.081 4.259 4.340 -0.000 0.000 0.214 245 L C 1.551 178.211 176.870 -0.350 0.000 1.097 245 L CA 1.648 56.130 54.840 -0.597 0.000 0.764 245 L CB -0.163 41.765 42.059 -0.219 0.000 0.900 245 L HN 0.579 nan 8.230 nan 0.000 0.436 246 M N -1.923 117.494 119.600 -0.305 0.000 2.428 246 M HA 0.158 4.638 4.480 -0.000 0.000 0.239 246 M C 2.009 178.184 176.300 -0.208 0.000 1.121 246 M CA 0.737 55.912 55.300 -0.209 0.000 1.019 246 M CB -0.822 31.693 32.600 -0.142 0.000 1.485 246 M HN 0.465 nan 8.290 nan 0.000 0.484 247 S N 0.237 115.783 115.700 -0.257 0.000 2.522 247 S HA 0.003 4.473 4.470 -0.000 0.000 0.227 247 S C 1.119 175.611 174.600 -0.179 0.000 0.986 247 S CA 0.016 58.096 58.200 -0.201 0.000 0.929 247 S CB 0.017 63.091 63.200 -0.210 0.000 0.769 247 S HN 0.514 nan 8.310 nan 0.000 0.529 248 R N -0.053 120.323 120.500 -0.208 0.000 3.963 248 R HA -0.109 4.231 4.340 -0.000 0.000 0.394 248 R C -0.750 175.465 176.300 -0.141 0.000 1.131 248 R CA 1.002 56.965 56.100 -0.228 0.000 1.059 248 R CB -2.313 27.837 30.300 -0.249 0.000 1.614 248 R HN 0.605 nan 8.270 nan 0.000 0.546 249 R N -0.091 120.358 120.500 -0.086 0.000 2.621 249 R HA 0.725 5.065 4.340 -0.000 0.000 0.284 249 R C -0.882 175.469 176.300 0.085 0.000 0.998 249 R CA -0.714 55.372 56.100 -0.023 0.000 0.895 249 R CB 3.042 33.322 30.300 -0.033 0.000 1.195 249 R HN -0.034 nan 8.270 nan 0.000 0.450 250 V N 4.180 124.144 119.914 0.083 0.000 3.012 250 V HA 0.591 4.711 4.120 -0.000 0.000 0.307 250 V C -1.606 174.498 176.094 0.018 0.000 1.166 250 V CA -0.705 61.684 62.300 0.149 0.000 0.974 250 V CB 2.524 34.483 31.823 0.227 0.000 1.040 250 V HN 0.677 nan 8.190 nan 0.000 0.428 251 I N 5.248 125.842 120.570 0.040 0.000 2.439 251 I HA 0.732 4.902 4.170 -0.000 0.000 0.285 251 I C -0.046 176.070 176.117 -0.001 0.000 1.021 251 I CA -0.600 60.706 61.300 0.011 0.000 1.091 251 I CB 1.889 39.894 38.000 0.009 0.000 1.242 251 I HN 0.737 nan 8.210 nan 0.000 0.439 252 A N 5.520 128.364 122.820 0.041 0.000 2.293 252 A HA 0.913 5.233 4.320 -0.000 0.000 0.312 252 A C -0.360 177.253 177.584 0.050 0.000 1.309 252 A CA -0.325 51.730 52.037 0.030 0.000 0.839 252 A CB 0.824 19.889 19.000 0.108 0.000 1.155 252 A HN 0.774 nan 8.150 nan 0.000 0.501 253 A N 2.261 125.087 122.820 0.010 0.000 2.485 253 A HA 0.666 4.986 4.320 -0.000 0.000 0.292 253 A C 0.853 178.434 177.584 -0.005 0.000 1.147 253 A CA -0.345 51.698 52.037 0.011 0.000 0.750 253 A CB 0.736 19.737 19.000 0.002 0.000 1.331 253 A HN 0.872 nan 8.150 nan 0.000 0.419 254 N N 0.321 119.019 118.700 -0.004 0.000 2.244 254 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 254 N C 0.075 175.576 175.510 -0.015 0.000 1.016 254 N CA 1.817 54.861 53.050 -0.011 0.000 0.866 254 N CB -0.619 37.862 38.487 -0.009 0.000 0.980 254 N HN 0.800 nan 8.380 nan 0.000 0.430 255 N N -2.202 116.489 118.700 -0.015 0.000 2.927 255 N HA 0.216 4.956 4.740 -0.000 0.000 0.248 255 N C 0.007 175.506 175.510 -0.017 0.000 1.443 255 N CA -0.956 52.084 53.050 -0.016 0.000 0.870 255 N CB 1.300 39.777 38.487 -0.016 0.000 1.444 255 N HN -0.026 nan 8.380 nan 0.000 0.519 256 R N 0.041 120.532 120.500 -0.016 0.000 2.189 256 R HA 0.248 4.588 4.340 -0.000 0.000 0.218 256 R C 0.712 177.000 176.300 -0.020 0.000 1.074 256 R CA 1.047 57.138 56.100 -0.016 0.000 0.991 256 R CB -0.474 29.818 30.300 -0.013 0.000 0.883 256 R HN 0.739 nan 8.270 nan 0.000 0.457 257 I N 0.230 120.787 120.570 -0.021 0.000 2.202 257 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 257 I C 1.850 177.948 176.117 -0.031 0.000 1.091 257 I CA 0.845 62.130 61.300 -0.025 0.000 1.368 257 I CB -0.228 37.757 38.000 -0.024 0.000 1.058 257 I HN 0.184 nan 8.210 nan 0.000 0.410 258 L N 0.728 121.932 121.223 -0.031 0.000 2.027 258 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 258 L C 2.643 179.490 176.870 -0.039 0.000 1.074 258 L CA 2.065 56.884 54.840 -0.035 0.000 0.745 258 L CB -0.843 41.199 42.059 -0.028 0.000 0.898 258 L HN 0.201 nan 8.230 nan 0.000 0.433 259 A N -0.870 121.931 122.820 -0.031 0.000 1.908 259 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 259 A C 2.169 179.728 177.584 -0.043 0.000 1.181 259 A CA 1.892 53.909 52.037 -0.032 0.000 0.627 259 A CB -0.551 18.437 19.000 -0.020 0.000 0.818 259 A HN 0.551 nan 8.150 nan 0.000 0.445 260 E N -1.132 119.046 120.200 -0.037 0.000 2.208 260 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 260 E C 2.225 178.795 176.600 -0.051 0.000 0.988 260 E CA 0.946 57.323 56.400 -0.039 0.000 0.828 260 E CB -0.101 29.581 29.700 -0.030 0.000 0.763 260 E HN 0.455 nan 8.360 nan 0.000 0.478 261 R N 1.407 121.874 120.500 -0.054 0.000 2.066 261 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 261 R C 1.969 178.216 176.300 -0.088 0.000 1.131 261 R CA 1.197 57.260 56.100 -0.063 0.000 0.955 261 R CB -0.502 29.764 30.300 -0.057 0.000 0.851 261 R HN 0.133 nan 8.270 nan 0.000 0.432 262 I N 0.319 120.824 120.570 -0.108 0.000 2.142 262 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 262 I C 2.308 178.318 176.117 -0.178 0.000 1.078 262 I CA 1.462 62.656 61.300 -0.177 0.000 1.343 262 I CB -0.455 37.419 38.000 -0.210 0.000 1.046 262 I HN 0.300 nan 8.210 nan 0.000 0.405 263 A N 0.675 123.420 122.820 -0.125 0.000 1.927 263 A HA -0.333 3.987 4.320 -0.000 0.000 0.220 263 A C 2.376 179.907 177.584 -0.088 0.000 1.185 263 A CA 2.379 54.358 52.037 -0.097 0.000 0.639 263 A CB -0.703 18.260 19.000 -0.061 0.000 0.820 263 A HN 0.429 nan 8.150 nan 0.000 0.451 264 K N -0.535 119.817 120.400 -0.079 0.000 2.032 264 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 264 K C 1.781 178.337 176.600 -0.073 0.000 1.048 264 K CA 1.685 57.933 56.287 -0.065 0.000 0.927 264 K CB -0.178 32.289 32.500 -0.055 0.000 0.712 264 K HN 0.481 nan 8.250 nan 0.000 0.441 265 E N 1.005 121.150 120.200 -0.093 0.000 2.152 265 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 265 E C 1.281 177.821 176.600 -0.099 0.000 0.983 265 E CA 0.792 57.137 56.400 -0.092 0.000 0.818 265 E CB -0.259 29.379 29.700 -0.103 0.000 0.758 265 E HN 0.555 nan 8.360 nan 0.000 0.467 266 I N -1.147 119.345 120.570 -0.130 0.000 2.577 266 I HA 0.307 4.477 4.170 -0.000 0.000 0.305 266 I C -0.234 175.839 176.117 -0.072 0.000 0.986 266 I CA -0.996 60.235 61.300 -0.114 0.000 1.189 266 I CB 1.277 39.160 38.000 -0.195 0.000 1.355 266 I HN -0.288 nan 8.210 nan 0.000 0.476 267 Q N 3.308 123.080 119.800 -0.047 0.000 2.243 267 Q HA 0.487 4.827 4.340 -0.000 0.000 0.252 267 Q C -0.782 175.204 176.000 -0.023 0.000 0.909 267 Q CA -0.897 54.888 55.803 -0.031 0.000 0.922 267 Q CB 2.560 31.285 28.738 -0.022 0.000 1.215 267 Q HN 0.581 nan 8.270 nan 0.000 0.427 268 V N 3.554 123.454 119.914 -0.024 0.000 2.775 268 V HA 0.219 4.339 4.120 -0.000 0.000 0.299 268 V C 0.150 176.234 176.094 -0.017 0.000 1.062 268 V CA -0.105 62.183 62.300 -0.020 0.000 1.063 268 V CB 0.795 32.603 31.823 -0.025 0.000 0.994 268 V HN 0.609 nan 8.190 nan 0.000 0.483 269 I N 5.848 126.408 120.570 -0.017 0.000 2.377 269 I HA 0.375 4.545 4.170 -0.000 0.000 0.293 269 I C -2.142 173.960 176.117 -0.026 0.000 0.987 269 I CA -2.003 59.286 61.300 -0.019 0.000 1.185 269 I CB 2.030 40.021 38.000 -0.016 0.000 1.341 269 I HN 0.477 nan 8.210 nan 0.000 0.455 270 P HA 0.266 nan 4.420 nan 0.000 0.271 270 P C -1.096 176.186 177.300 -0.030 0.000 1.226 270 P CA -0.187 62.898 63.100 -0.026 0.000 0.765 270 P CB 0.834 32.522 31.700 -0.019 0.000 0.835 271 L N 2.075 123.275 121.223 -0.039 0.000 2.434 271 L HA 0.376 4.716 4.340 -0.000 0.000 0.260 271 L C 0.045 176.888 176.870 -0.044 0.000 0.983 271 L CA -0.836 53.975 54.840 -0.047 0.000 0.820 271 L CB 2.024 44.038 42.059 -0.075 0.000 1.361 271 L HN 0.382 nan 8.230 nan 0.000 0.410 272 Q N 2.759 122.539 119.800 -0.034 0.000 2.295 272 Q HA 0.302 4.642 4.340 -0.000 0.000 0.259 272 Q C -0.280 175.699 176.000 -0.036 0.000 0.976 272 Q CA -0.465 55.326 55.803 -0.021 0.000 0.923 272 Q CB 0.734 29.476 28.738 0.007 0.000 1.185 272 Q HN 0.431 nan 8.270 nan 0.000 0.410 273 R N 2.696 123.170 120.500 -0.044 0.000 2.756 273 R HA -0.078 4.262 4.340 -0.000 0.000 0.264 273 R C 0.328 176.612 176.300 -0.027 0.000 1.026 273 R CA -0.128 55.937 56.100 -0.059 0.000 1.121 273 R CB 0.397 30.663 30.300 -0.057 0.000 0.999 273 R HN 0.704 nan 8.270 nan 0.000 0.449 274 D N 1.401 121.775 120.400 -0.044 0.000 2.224 274 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 274 D C 0.536 176.855 176.300 0.032 0.000 0.965 274 D CA 1.303 55.310 54.000 0.011 0.000 0.852 274 D CB -0.026 40.753 40.800 -0.035 0.000 0.947 274 D HN 0.551 nan 8.370 nan 0.000 0.494 275 D N -0.008 120.390 120.400 -0.003 0.000 2.538 275 D HA 0.134 4.774 4.640 -0.000 0.000 0.234 275 D C 0.248 176.552 176.300 0.005 0.000 1.191 275 D CA -0.097 53.904 54.000 0.003 0.000 0.828 275 D CB 0.000 40.787 40.800 -0.021 0.000 0.981 275 D HN 0.121 nan 8.370 nan 0.000 0.490 276 E N 0.000 120.209 120.200 0.015 0.000 2.725 276 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 276 E CA 0.000 56.409 56.400 0.014 0.000 0.976 276 E CB 0.000 29.701 29.700 0.002 0.000 0.812 276 E HN 0.000 nan 8.360 nan 0.000 0.440