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 3k9c_1_A DATA FIRST_RESID 72 DATA SEQUENCE RLLGVVFELQ QPFHGDLVEQ IYAAATRRGY DVXLSAVAPS RAEKVAVQAL DATA SEQUENCE XRERCEAAIL LGTRFDTDEL GALADRVPAL VVARASGLPG VGAVRGDDVA DATA SEQUENCE GITLAVDHLT ELGHRNIAHI DGADAPGGAD RRAGFLAAXD RHGLSASATV DATA SEQUENCE VTGGTTETEG AEGXHTLLEX PTPPTAVVAF NDRCATGVLD LLVRSGRDVP DATA SEQUENCE ADISVVGYDD SRLARIPHVQ XTTISQDATH XAEAAVDGAL AQISGDKAVD DATA SEQUENCE LVLAPHLVRR ATTGPVAH 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 72 R HA 0.000 nan 4.340 nan 0.000 0.208 72 R C 0.000 176.294 176.300 -0.009 0.000 0.893 72 R CA 0.000 56.005 56.100 -0.158 0.000 0.921 72 R CB 0.000 29.990 30.300 -0.517 0.000 0.687 73 L N 2.413 123.708 121.223 0.120 0.000 2.401 73 L HA 0.610 4.950 4.340 -0.001 0.000 0.266 73 L C -1.576 175.397 176.870 0.171 0.000 0.991 73 L CA -0.521 54.405 54.840 0.145 0.000 0.818 73 L CB 2.137 44.237 42.059 0.069 0.000 1.321 73 L HN 0.537 nan 8.230 nan 0.000 0.413 74 L N 3.701 124.990 121.223 0.110 0.000 2.341 74 L HA 0.677 5.017 4.340 -0.001 0.000 0.278 74 L C 0.375 177.224 176.870 -0.035 0.000 1.005 74 L CA -0.720 54.123 54.840 0.005 0.000 0.818 74 L CB 1.859 43.874 42.059 -0.073 0.000 1.259 74 L HN 0.771 nan 8.230 nan 0.000 0.418 75 G N 2.559 111.335 108.800 -0.040 0.000 2.338 75 G HA2 0.542 4.501 3.960 -0.001 0.000 0.298 75 G HA3 0.542 4.501 3.960 -0.001 0.000 0.298 75 G C -0.826 174.027 174.900 -0.077 0.000 1.140 75 G CA -0.233 44.840 45.100 -0.045 0.000 0.860 75 G HN 0.302 nan 8.290 nan 0.000 0.470 76 V N 2.694 122.557 119.914 -0.085 0.000 2.577 76 V HA 0.356 4.476 4.120 -0.001 0.000 0.303 76 V C -0.338 175.753 176.094 -0.005 0.000 1.042 76 V CA -0.713 61.528 62.300 -0.098 0.000 0.872 76 V CB 1.868 33.571 31.823 -0.200 0.000 0.998 76 V HN 0.546 nan 8.190 nan 0.000 0.423 77 V N 6.561 126.467 119.914 -0.013 0.000 2.347 77 V HA 0.630 4.749 4.120 -0.001 0.000 0.280 77 V C -0.398 175.737 176.094 0.067 0.000 1.021 77 V CA -0.381 61.934 62.300 0.025 0.000 0.847 77 V CB 0.968 32.736 31.823 -0.093 0.000 0.990 77 V HN 0.796 nan 8.190 nan 0.000 0.444 78 F N 1.781 121.669 119.950 -0.104 0.000 2.650 78 F HA 0.755 5.281 4.527 -0.001 0.000 0.320 78 F C -0.313 175.562 175.800 0.126 0.000 1.091 78 F CA -1.209 56.752 58.000 -0.064 0.000 0.962 78 F CB 1.653 40.602 39.000 -0.085 0.000 1.363 78 F HN 0.317 nan 8.300 nan 0.000 0.482 79 E N 2.069 122.359 120.200 0.150 0.000 2.130 79 E HA 0.173 4.523 4.350 -0.001 0.000 0.284 79 E C 0.415 176.825 176.600 -0.316 0.000 1.018 79 E CA -0.610 55.700 56.400 -0.150 0.000 0.817 79 E CB 1.782 31.461 29.700 -0.035 0.000 1.078 79 E HN 0.693 nan 8.360 nan 0.000 0.396 80 L N 4.263 125.181 121.223 -0.508 0.000 2.021 80 L HA -0.264 4.076 4.340 -0.001 0.000 0.215 80 L C 1.596 178.465 176.870 -0.002 0.000 1.074 80 L CA 2.087 56.777 54.840 -0.250 0.000 0.760 80 L CB -0.282 41.664 42.059 -0.188 0.000 0.889 80 L HN 0.595 nan 8.230 nan 0.000 0.433 81 Q N -1.219 118.561 119.800 -0.033 0.000 2.242 81 Q HA 0.159 4.498 4.340 -0.001 0.000 0.246 81 Q C -0.070 175.933 176.000 0.005 0.000 0.883 81 Q CA -0.138 55.669 55.803 0.007 0.000 0.984 81 Q CB 0.084 28.818 28.738 -0.006 0.000 1.096 81 Q HN 0.252 nan 8.270 nan 0.000 0.452 82 Q N 1.382 121.186 119.800 0.006 0.000 2.368 82 Q HA 0.292 4.632 4.340 -0.001 0.000 0.263 82 Q C -2.166 173.877 176.000 0.070 0.000 1.009 82 Q CA -2.531 53.250 55.803 -0.037 0.000 0.818 82 Q CB 1.667 30.219 28.738 -0.309 0.000 1.239 82 Q HN -0.037 nan 8.270 nan 0.000 0.464 83 P HA -0.199 nan 4.420 nan 0.000 0.216 83 P C 0.686 178.109 177.300 0.205 0.000 1.157 83 P CA 1.009 64.186 63.100 0.129 0.000 0.880 83 P CB -0.003 31.760 31.700 0.105 0.000 0.791 84 F N -0.457 119.529 119.950 0.060 0.000 2.171 84 F HA -0.189 4.338 4.527 -0.001 0.000 0.300 84 F C 2.217 178.152 175.800 0.225 0.000 1.090 84 F CA 1.566 59.634 58.000 0.113 0.000 1.293 84 F CB -1.105 37.960 39.000 0.108 0.000 1.013 84 F HN 0.105 nan 8.300 nan 0.000 0.486 85 H N -1.438 117.638 119.070 0.010 0.000 2.457 85 H HA -0.025 4.531 4.556 -0.001 0.000 0.294 85 H C 2.429 177.740 175.328 -0.028 0.000 1.064 85 H CA 0.379 56.396 56.048 -0.052 0.000 1.330 85 H CB -0.406 29.460 29.762 0.174 0.000 1.395 85 H HN 0.425 nan 8.280 nan 0.000 0.541 86 G N 0.995 109.898 108.800 0.173 0.000 2.421 86 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.216 86 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.216 86 G C 1.211 176.113 174.900 0.004 0.000 1.171 86 G CA 1.030 46.182 45.100 0.088 0.000 0.775 86 G HN 0.333 nan 8.290 nan 0.000 0.543 87 D N 0.574 120.979 120.400 0.008 0.000 2.097 87 D HA -0.065 4.575 4.640 -0.001 0.000 0.195 87 D C 2.696 178.935 176.300 -0.102 0.000 0.989 87 D CA 0.480 54.470 54.000 -0.017 0.000 0.827 87 D CB -0.360 40.472 40.800 0.053 0.000 0.966 87 D HN 0.272 nan 8.370 nan 0.000 0.456 88 L N 0.543 121.627 121.223 -0.232 0.000 2.012 88 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 88 L C 2.634 179.379 176.870 -0.208 0.000 1.073 88 L CA 0.759 55.433 54.840 -0.276 0.000 0.748 88 L CB -0.449 41.340 42.059 -0.450 0.000 0.891 88 L HN -0.053 nan 8.230 nan 0.000 0.431 89 V N -0.051 119.731 119.914 -0.219 0.000 2.295 89 V HA -0.333 3.786 4.120 -0.001 0.000 0.246 89 V C 2.502 178.538 176.094 -0.095 0.000 1.049 89 V CA 2.167 64.304 62.300 -0.271 0.000 1.024 89 V CB -0.508 31.044 31.823 -0.452 0.000 0.648 89 V HN 0.535 nan 8.190 nan 0.000 0.447 90 E N -0.482 119.707 120.200 -0.018 0.000 2.097 90 E HA -0.288 4.062 4.350 -0.001 0.000 0.196 90 E C 2.255 178.881 176.600 0.043 0.000 1.000 90 E CA 1.469 57.906 56.400 0.062 0.000 0.804 90 E CB -0.036 29.670 29.700 0.010 0.000 0.740 90 E HN 0.534 nan 8.360 nan 0.000 0.454 91 Q N -0.004 119.782 119.800 -0.023 0.000 2.230 91 Q HA -0.039 4.300 4.340 -0.001 0.000 0.202 91 Q C 2.278 178.254 176.000 -0.040 0.000 0.963 91 Q CA 0.748 56.531 55.803 -0.034 0.000 0.866 91 Q CB -0.011 28.692 28.738 -0.057 0.000 0.931 91 Q HN 0.481 nan 8.270 nan 0.000 0.452 92 I N -0.574 119.945 120.570 -0.085 0.000 2.315 92 I HA -0.262 3.907 4.170 -0.001 0.000 0.248 92 I C 1.866 177.936 176.117 -0.079 0.000 1.117 92 I CA 0.960 62.186 61.300 -0.122 0.000 1.404 92 I CB -0.290 37.579 38.000 -0.218 0.000 1.071 92 I HN 0.135 nan 8.210 nan 0.000 0.419 93 Y N 0.793 121.038 120.300 -0.092 0.000 2.145 93 Y HA -0.305 4.245 4.550 -0.001 0.000 0.286 93 Y C 2.696 178.568 175.900 -0.046 0.000 1.145 93 Y CA 1.404 59.463 58.100 -0.069 0.000 1.148 93 Y CB -0.267 38.146 38.460 -0.079 0.000 0.981 93 Y HN 0.142 nan 8.280 nan 0.000 0.507 94 A N -0.191 122.703 122.820 0.124 0.000 1.898 94 A HA -0.141 4.179 4.320 -0.001 0.000 0.216 94 A C 2.347 179.952 177.584 0.034 0.000 1.181 94 A CA 1.635 53.705 52.037 0.054 0.000 0.620 94 A CB -1.206 17.805 19.000 0.017 0.000 0.819 94 A HN 0.436 nan 8.150 nan 0.000 0.442 95 A N -0.063 122.765 122.820 0.013 0.000 1.873 95 A HA 0.179 4.499 4.320 -0.001 0.000 0.215 95 A C 2.524 180.119 177.584 0.019 0.000 1.186 95 A CA 2.076 54.114 52.037 0.002 0.000 0.616 95 A CB -1.086 17.901 19.000 -0.023 0.000 0.823 95 A HN 1.049 nan 8.150 nan 0.000 0.442 96 A N -0.927 121.905 122.820 0.019 0.000 1.883 96 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 96 A C 2.313 179.967 177.584 0.117 0.000 1.186 96 A CA 2.428 54.498 52.037 0.055 0.000 0.624 96 A CB -1.371 17.651 19.000 0.037 0.000 0.822 96 A HN 0.433 nan 8.150 nan 0.000 0.444 97 T N -0.512 114.100 114.554 0.097 0.000 2.788 97 T HA -0.125 4.224 4.350 -0.001 0.000 0.268 97 T C 1.995 176.735 174.700 0.066 0.000 1.044 97 T CA 1.428 63.578 62.100 0.083 0.000 1.139 97 T CB -0.243 68.664 68.868 0.065 0.000 0.867 97 T HN 0.482 nan 8.240 nan 0.000 0.454 98 R N 0.536 121.069 120.500 0.054 0.000 2.152 98 R HA 0.052 4.391 4.340 -0.001 0.000 0.232 98 R C 1.997 178.334 176.300 0.061 0.000 1.117 98 R CA 0.748 56.874 56.100 0.043 0.000 0.981 98 R CB 0.031 30.349 30.300 0.029 0.000 0.870 98 R HN 0.135 nan 8.270 nan 0.000 0.451 99 R N -0.648 119.909 120.500 0.095 0.000 2.334 99 R HA 0.114 4.453 4.340 -0.001 0.000 0.216 99 R C 0.833 177.260 176.300 0.210 0.000 0.905 99 R CA 0.609 56.797 56.100 0.146 0.000 1.064 99 R CB 0.690 31.077 30.300 0.144 0.000 1.046 99 R HN 0.400 nan 8.270 nan 0.000 0.508 100 G N 0.786 109.665 108.800 0.132 0.000 2.137 100 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.237 100 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.237 100 G C -0.497 174.372 174.900 -0.051 0.000 1.002 100 G CA -0.004 45.115 45.100 0.032 0.000 0.702 100 G HN 0.290 nan 8.290 nan 0.000 0.515 101 Y N 0.354 120.656 120.300 0.004 0.000 2.468 101 Y HA 0.592 5.142 4.550 -0.000 0.000 0.342 101 Y C 0.423 176.330 175.900 0.011 0.000 1.021 101 Y CA -0.987 57.114 58.100 0.002 0.000 1.079 101 Y CB 1.542 39.996 38.460 -0.010 0.000 1.226 101 Y HN 0.072 nan 8.280 nan 0.000 0.460 102 D N 0.703 121.194 120.400 0.152 0.000 2.387 102 D HA 0.586 5.226 4.640 -0.001 0.000 0.255 102 D C -0.645 175.717 176.300 0.103 0.000 1.081 102 D CA -0.072 53.998 54.000 0.118 0.000 0.994 102 D CB 2.222 43.066 40.800 0.074 0.000 1.127 102 D HN 0.211 nan 8.370 nan 0.000 0.513 106 S N 1.543 117.352 115.700 0.182 0.000 2.789 106 S HA 0.801 5.271 4.470 -0.001 0.000 0.286 106 S C -0.466 174.195 174.600 0.101 0.000 1.153 106 S CA -0.171 58.100 58.200 0.119 0.000 1.084 106 S CB 1.349 64.581 63.200 0.053 0.000 1.036 106 S HN 0.715 nan 8.310 nan 0.000 0.484 107 A N 4.019 126.857 122.820 0.031 0.000 2.388 107 A HA 0.684 5.003 4.320 -0.001 0.000 0.257 107 A C -0.188 177.255 177.584 -0.235 0.000 1.095 107 A CA -0.370 51.495 52.037 -0.287 0.000 0.791 107 A CB 0.551 19.392 19.000 -0.265 0.000 1.029 107 A HN 0.756 nan 8.150 nan 0.000 0.489 108 V N 1.330 121.044 119.914 -0.334 0.000 2.483 108 V HA 0.728 4.848 4.120 -0.001 0.000 0.295 108 V C 0.521 176.507 176.094 -0.180 0.000 1.035 108 V CA 0.460 62.649 62.300 -0.184 0.000 0.896 108 V CB 1.070 32.809 31.823 -0.140 0.000 0.986 108 V HN 1.362 nan 8.190 nan 0.000 0.447 109 A N 5.325 128.083 122.820 -0.104 0.000 2.583 109 A HA 0.822 5.141 4.320 -0.001 0.000 0.289 109 A C -2.495 175.061 177.584 -0.045 0.000 1.151 109 A CA -1.176 50.813 52.037 -0.080 0.000 0.695 109 A CB 1.166 20.124 19.000 -0.071 0.000 1.290 109 A HN 0.533 nan 8.150 nan 0.000 0.419 110 P HA -0.157 nan 4.420 nan 0.000 0.216 110 P C 1.211 178.502 177.300 -0.015 0.000 1.150 110 P CA 2.357 65.444 63.100 -0.021 0.000 0.843 110 P CB 0.203 31.892 31.700 -0.018 0.000 0.787 111 S N -2.451 113.240 115.700 -0.016 0.000 2.597 111 S HA 0.175 4.644 4.470 -0.001 0.000 0.224 111 S C 0.665 175.260 174.600 -0.009 0.000 0.955 111 S CA -0.442 57.753 58.200 -0.009 0.000 0.933 111 S CB -0.354 62.842 63.200 -0.007 0.000 0.788 111 S HN -0.023 nan 8.310 nan 0.000 0.488 112 R N 1.230 121.721 120.500 -0.015 0.000 2.625 112 R HA 0.602 4.941 4.340 -0.001 0.000 0.286 112 R C -0.324 175.969 176.300 -0.011 0.000 1.406 112 R CA -0.267 55.825 56.100 -0.012 0.000 1.052 112 R CB 0.866 31.152 30.300 -0.023 0.000 1.203 112 R HN 0.313 nan 8.270 nan 0.000 0.502 113 A N 2.050 124.875 122.820 0.008 0.000 2.448 113 A HA -0.004 4.315 4.320 -0.001 0.000 0.239 113 A C 1.045 178.652 177.584 0.039 0.000 1.080 113 A CA 0.068 52.121 52.037 0.027 0.000 0.779 113 A CB 0.388 19.413 19.000 0.042 0.000 1.026 113 A HN 0.977 nan 8.150 nan 0.000 0.499 114 E N 0.841 121.077 120.200 0.061 0.000 2.153 114 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 114 E C 1.751 178.446 176.600 0.158 0.000 0.988 114 E CA 1.682 58.112 56.400 0.052 0.000 0.811 114 E CB -0.075 29.644 29.700 0.031 0.000 0.746 114 E HN 0.729 nan 8.360 nan 0.000 0.466 115 K N 0.061 120.616 120.400 0.258 0.000 2.097 115 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 115 K C 1.972 178.664 176.600 0.153 0.000 1.049 115 K CA 1.359 57.811 56.287 0.275 0.000 0.933 115 K CB 0.090 32.673 32.500 0.139 0.000 0.717 115 K HN 0.056 nan 8.250 nan 0.000 0.442 116 V N 1.113 121.082 119.914 0.091 0.000 2.307 116 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 116 V C 2.420 178.543 176.094 0.048 0.000 1.045 116 V CA 1.929 64.263 62.300 0.056 0.000 1.024 116 V CB -0.636 31.207 31.823 0.034 0.000 0.651 116 V HN 0.481 nan 8.190 nan 0.000 0.449 117 A N -0.155 122.685 122.820 0.034 0.000 1.902 117 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 117 A C 2.389 179.986 177.584 0.021 0.000 1.181 117 A CA 2.129 54.173 52.037 0.013 0.000 0.623 117 A CB -0.705 18.281 19.000 -0.024 0.000 0.818 117 A HN 0.331 nan 8.150 nan 0.000 0.443 118 V N -0.107 119.829 119.914 0.037 0.000 2.343 118 V HA -0.255 3.865 4.120 -0.001 0.000 0.247 118 V C 2.717 178.857 176.094 0.077 0.000 1.051 118 V CA 2.266 64.597 62.300 0.051 0.000 1.036 118 V CB -0.739 31.161 31.823 0.129 0.000 0.654 118 V HN 0.690 nan 8.190 nan 0.000 0.451 119 Q N 0.661 120.516 119.800 0.092 0.000 2.226 119 Q HA -0.102 4.238 4.340 -0.001 0.000 0.204 119 Q C 2.006 178.034 176.000 0.046 0.000 0.975 119 Q CA 1.875 57.719 55.803 0.069 0.000 0.866 119 Q CB -0.530 28.245 28.738 0.062 0.000 0.915 119 Q HN 0.616 nan 8.270 nan 0.000 0.440 120 A N -0.241 122.604 122.820 0.041 0.000 1.968 120 A HA 0.066 4.386 4.320 -0.001 0.000 0.217 120 A C 1.037 178.640 177.584 0.031 0.000 1.169 120 A CA 0.352 52.408 52.037 0.033 0.000 0.638 120 A CB -0.397 18.622 19.000 0.031 0.000 0.812 120 A HN 0.375 nan 8.150 nan 0.000 0.446 124 E N 1.078 121.292 120.200 0.023 0.000 2.303 124 E HA 0.246 4.596 4.350 -0.001 0.000 0.254 124 E C 0.092 176.706 176.600 0.023 0.000 0.979 124 E CA -0.630 55.784 56.400 0.023 0.000 0.843 124 E CB 0.771 30.485 29.700 0.025 0.000 1.245 124 E HN 0.126 nan 8.360 nan 0.000 0.413 125 R N -0.567 119.947 120.500 0.024 0.000 3.298 125 R HA 0.259 4.599 4.340 -0.001 0.000 0.249 125 R C -0.342 175.979 176.300 0.036 0.000 1.563 125 R CA -0.225 55.891 56.100 0.026 0.000 1.378 125 R CB -1.160 29.154 30.300 0.022 0.000 1.250 125 R HN 0.098 nan 8.270 nan 0.000 0.580 126 C N 2.197 121.517 119.300 0.033 0.000 2.651 126 C HA 0.066 4.525 4.460 -0.001 0.000 0.410 126 C C 1.405 176.419 174.990 0.040 0.000 1.372 126 C CA -0.281 58.759 59.018 0.037 0.000 1.707 126 C CB 0.023 27.775 27.740 0.021 0.000 2.501 126 C HN 0.637 nan 8.230 nan 0.000 0.598 127 E N 1.243 121.480 120.200 0.062 0.000 2.435 127 E HA 0.169 4.519 4.350 -0.001 0.000 0.195 127 E C 0.772 177.387 176.600 0.024 0.000 1.029 127 E CA 0.486 56.924 56.400 0.062 0.000 0.865 127 E CB 0.241 30.017 29.700 0.127 0.000 0.833 127 E HN 0.839 nan 8.360 nan 0.000 0.510 128 A N 0.381 123.202 122.820 0.002 0.000 2.610 128 A HA 0.750 5.070 4.320 -0.001 0.000 0.291 128 A C -1.681 175.884 177.584 -0.031 0.000 1.086 128 A CA -0.387 51.635 52.037 -0.026 0.000 0.677 128 A CB 1.590 20.551 19.000 -0.066 0.000 1.278 128 A HN 0.035 nan 8.150 nan 0.000 0.414 129 A N 0.800 123.598 122.820 -0.036 0.000 2.357 129 A HA 0.710 5.029 4.320 -0.001 0.000 0.295 129 A C -0.997 176.549 177.584 -0.064 0.000 1.121 129 A CA -0.221 51.791 52.037 -0.043 0.000 0.742 129 A CB 0.357 19.345 19.000 -0.021 0.000 1.181 129 A HN 0.733 nan 8.150 nan 0.000 0.454 130 I N 3.729 124.247 120.570 -0.086 0.000 2.354 130 I HA 0.276 4.446 4.170 -0.001 0.000 0.286 130 I C -0.769 175.277 176.117 -0.120 0.000 1.007 130 I CA -0.273 60.966 61.300 -0.103 0.000 1.167 130 I CB 1.322 39.249 38.000 -0.122 0.000 1.320 130 I HN 0.493 nan 8.210 nan 0.000 0.458 131 L N 7.296 128.443 121.223 -0.126 0.000 2.262 131 L HA 0.467 4.806 4.340 -0.001 0.000 0.288 131 L C -0.291 176.483 176.870 -0.161 0.000 1.035 131 L CA -0.605 54.137 54.840 -0.162 0.000 0.820 131 L CB 0.827 42.761 42.059 -0.210 0.000 1.204 131 L HN 0.427 nan 8.230 nan 0.000 0.424 132 L N 3.888 124.980 121.223 -0.217 0.000 2.315 132 L HA 0.269 4.609 4.340 -0.001 0.000 0.283 132 L C 1.234 177.975 176.870 -0.215 0.000 1.089 132 L CA -0.142 54.503 54.840 -0.325 0.000 0.833 132 L CB 0.651 42.303 42.059 -0.679 0.000 1.170 132 L HN 0.962 nan 8.230 nan 0.000 0.442 133 G N 2.186 110.971 108.800 -0.026 0.000 2.395 133 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.300 133 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.300 133 G C 0.413 175.355 174.900 0.070 0.000 0.998 133 G CA 0.691 45.867 45.100 0.126 0.000 1.046 133 G HN 0.684 nan 8.290 nan 0.000 0.513 134 T N -1.200 113.343 114.554 -0.019 0.000 2.926 134 T HA 0.392 4.742 4.350 -0.001 0.000 0.307 134 T C 1.545 176.257 174.700 0.020 0.000 1.059 134 T CA 0.069 62.121 62.100 -0.079 0.000 1.122 134 T CB 0.345 69.087 68.868 -0.210 0.000 0.972 134 T HN 0.446 nan 8.240 nan 0.000 0.545 135 R N 2.271 122.804 120.500 0.056 0.000 2.468 135 R HA 0.209 4.548 4.340 -0.001 0.000 0.280 135 R C -0.252 176.195 176.300 0.246 0.000 0.963 135 R CA -0.435 55.740 56.100 0.125 0.000 1.083 135 R CB 0.205 30.566 30.300 0.102 0.000 1.200 135 R HN 0.426 nan 8.270 nan 0.000 0.541 136 F N 2.421 122.380 119.950 0.015 0.000 2.563 136 F HA -0.032 4.495 4.527 -0.001 0.000 0.363 136 F C 1.144 176.949 175.800 0.009 0.000 1.123 136 F CA -1.248 56.758 58.000 0.009 0.000 1.307 136 F CB 0.166 39.171 39.000 0.008 0.000 1.115 136 F HN 0.180 nan 8.300 nan 0.000 0.592 137 D N -0.717 119.737 120.400 0.091 0.000 2.423 137 D HA 0.163 4.803 4.640 -0.001 0.000 0.255 137 D C 1.145 177.463 176.300 0.030 0.000 1.174 137 D CA -0.049 53.974 54.000 0.040 0.000 1.008 137 D CB 0.089 40.883 40.800 -0.011 0.000 1.101 137 D HN 0.519 nan 8.370 nan 0.000 0.516 138 T N -2.613 111.955 114.554 0.023 0.000 2.778 138 T HA -0.229 4.120 4.350 -0.001 0.000 0.269 138 T C 1.103 175.802 174.700 -0.002 0.000 1.050 138 T CA 1.408 63.520 62.100 0.020 0.000 1.137 138 T CB -0.431 68.446 68.868 0.015 0.000 0.860 138 T HN 0.373 nan 8.240 nan 0.000 0.468 139 D N 1.475 121.856 120.400 -0.031 0.000 2.097 139 D HA -0.046 4.593 4.640 -0.001 0.000 0.197 139 D C 2.306 178.552 176.300 -0.090 0.000 0.984 139 D CA 1.203 55.172 54.000 -0.052 0.000 0.826 139 D CB -0.210 40.553 40.800 -0.062 0.000 0.973 139 D HN 0.630 nan 8.370 nan 0.000 0.460 140 E N 0.608 120.708 120.200 -0.167 0.000 2.058 140 E HA -0.121 4.229 4.350 -0.001 0.000 0.194 140 E C 2.426 178.945 176.600 -0.136 0.000 0.997 140 E CA 0.550 56.738 56.400 -0.354 0.000 0.801 140 E CB -0.115 29.099 29.700 -0.810 0.000 0.746 140 E HN 0.239 nan 8.360 nan 0.000 0.450 141 L N 0.450 121.705 121.223 0.054 0.000 2.093 141 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 141 L C 2.555 179.474 176.870 0.081 0.000 1.085 141 L CA 1.038 55.982 54.840 0.173 0.000 0.755 141 L CB -0.652 41.503 42.059 0.161 0.000 0.904 141 L HN 0.250 nan 8.230 nan 0.000 0.435 142 G N -0.281 108.538 108.800 0.032 0.000 2.433 142 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.216 142 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.216 142 G C 1.788 176.696 174.900 0.013 0.000 1.186 142 G CA 0.796 45.906 45.100 0.018 0.000 0.779 142 G HN 0.452 nan 8.290 nan 0.000 0.543 143 A N 0.326 123.142 122.820 -0.008 0.000 1.940 143 A HA -0.014 4.306 4.320 -0.001 0.000 0.219 143 A C 2.377 179.972 177.584 0.019 0.000 1.176 143 A CA 1.860 53.891 52.037 -0.010 0.000 0.631 143 A CB -0.441 18.531 19.000 -0.046 0.000 0.814 143 A HN 0.479 nan 8.150 nan 0.000 0.446 144 L N -0.402 120.853 121.223 0.052 0.000 2.027 144 L HA 0.041 4.380 4.340 -0.001 0.000 0.206 144 L C 2.628 179.535 176.870 0.062 0.000 1.074 144 L CA 2.199 57.093 54.840 0.090 0.000 0.745 144 L CB -0.810 41.359 42.059 0.183 0.000 0.898 144 L HN 0.307 nan 8.230 nan 0.000 0.433 145 A N -1.072 121.781 122.820 0.055 0.000 2.070 145 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 145 A C 1.851 179.451 177.584 0.026 0.000 1.159 145 A CA 1.734 53.793 52.037 0.037 0.000 0.656 145 A CB -0.748 18.273 19.000 0.034 0.000 0.800 145 A HN 0.560 nan 8.150 nan 0.000 0.453 146 D N -0.818 119.596 120.400 0.023 0.000 2.317 146 D HA -0.019 4.621 4.640 -0.001 0.000 0.211 146 D C 2.012 178.322 176.300 0.017 0.000 0.966 146 D CA 0.679 54.689 54.000 0.016 0.000 0.876 146 D CB -0.037 40.769 40.800 0.011 0.000 0.927 146 D HN 0.529 nan 8.370 nan 0.000 0.519 147 R N -0.549 119.965 120.500 0.023 0.000 2.250 147 R HA 0.256 4.596 4.340 -0.001 0.000 0.194 147 R C 0.305 176.619 176.300 0.023 0.000 0.927 147 R CA 0.100 56.213 56.100 0.023 0.000 1.052 147 R CB 1.719 32.035 30.300 0.027 0.000 1.055 147 R HN -0.075 nan 8.270 nan 0.000 0.537 148 V N 1.293 121.222 119.914 0.025 0.000 3.147 148 V HA 0.331 4.451 4.120 -0.001 0.000 0.299 148 V C -2.788 173.315 176.094 0.016 0.000 1.302 148 V CA -2.535 59.778 62.300 0.020 0.000 1.015 148 V CB 2.717 34.553 31.823 0.021 0.000 1.086 148 V HN -0.086 nan 8.190 nan 0.000 0.437 149 P HA 0.423 nan 4.420 nan 0.000 0.265 149 P C -1.144 176.154 177.300 -0.004 0.000 1.193 149 P CA 0.369 63.469 63.100 0.001 0.000 0.765 149 P CB 0.669 32.365 31.700 -0.008 0.000 0.823 150 A N 3.616 126.436 122.820 -0.000 0.000 2.401 150 A HA 0.837 5.157 4.320 -0.001 0.000 0.310 150 A C -1.476 176.101 177.584 -0.012 0.000 1.075 150 A CA -0.719 51.316 52.037 -0.003 0.000 0.746 150 A CB 1.082 20.095 19.000 0.020 0.000 1.277 150 A HN 0.587 nan 8.150 nan 0.000 0.425 151 L N 2.279 123.486 121.223 -0.027 0.000 2.493 151 L HA 0.721 5.061 4.340 -0.001 0.000 0.265 151 L C -1.027 175.819 176.870 -0.040 0.000 0.954 151 L CA -0.840 53.982 54.840 -0.030 0.000 0.844 151 L CB 2.134 44.168 42.059 -0.042 0.000 1.302 151 L HN 0.871 nan 8.230 nan 0.000 0.405 152 V N 2.613 122.511 119.914 -0.026 0.000 2.630 152 V HA 0.774 4.893 4.120 -0.001 0.000 0.305 152 V C -0.651 175.428 176.094 -0.025 0.000 1.046 152 V CA -0.479 61.801 62.300 -0.033 0.000 0.934 152 V CB 1.711 33.528 31.823 -0.010 0.000 1.003 152 V HN 0.482 nan 8.190 nan 0.000 0.451 153 V N 3.728 123.619 119.914 -0.037 0.000 2.628 153 V HA 0.798 4.917 4.120 -0.001 0.000 0.306 153 V C 0.886 177.004 176.094 0.039 0.000 1.045 153 V CA 0.037 62.327 62.300 -0.018 0.000 0.905 153 V CB 0.893 32.671 31.823 -0.076 0.000 0.997 153 V HN 2.186 nan 8.190 nan 0.000 0.436 154 A N 3.839 126.717 122.820 0.098 0.000 2.925 154 A HA -0.165 4.154 4.320 -0.001 0.000 0.265 154 A C 0.374 178.032 177.584 0.124 0.000 1.419 154 A CA 1.651 53.789 52.037 0.169 0.000 0.807 154 A CB -1.551 17.638 19.000 0.314 0.000 1.043 154 A HN 1.534 nan 8.150 nan 0.000 0.600 155 R N -3.122 117.427 120.500 0.082 0.000 3.062 155 R HA 0.677 5.017 4.340 -0.001 0.000 0.279 155 R C -0.352 175.978 176.300 0.050 0.000 1.003 155 R CA -0.387 55.754 56.100 0.069 0.000 0.872 155 R CB 0.119 30.464 30.300 0.074 0.000 1.280 155 R HN 1.608 nan 8.270 nan 0.000 0.516 156 A N 1.022 123.869 122.820 0.045 0.000 2.351 156 A HA 0.393 4.713 4.320 -0.001 0.000 0.257 156 A C 1.141 178.748 177.584 0.038 0.000 1.087 156 A CA -0.025 52.034 52.037 0.036 0.000 0.798 156 A CB 0.713 19.733 19.000 0.033 0.000 1.033 156 A HN 0.990 nan 8.150 nan 0.000 0.488 157 S N 1.167 116.887 115.700 0.033 0.000 2.395 157 S HA 0.295 4.765 4.470 -0.001 0.000 0.225 157 S C 1.577 176.202 174.600 0.041 0.000 1.027 157 S CA 1.260 59.482 58.200 0.038 0.000 0.965 157 S CB -0.403 62.816 63.200 0.031 0.000 0.812 157 S HN 2.584 nan 8.310 nan 0.000 0.482 158 G N 0.345 109.165 108.800 0.033 0.000 2.241 158 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.244 158 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.244 158 G C -0.258 174.658 174.900 0.026 0.000 0.998 158 G CA 0.306 45.424 45.100 0.030 0.000 0.621 158 G HN 0.531 nan 8.290 nan 0.000 0.519 159 L N 0.507 121.747 121.223 0.027 0.000 2.346 159 L HA 0.598 4.938 4.340 -0.001 0.000 0.276 159 L C -1.032 175.850 176.870 0.019 0.000 1.006 159 L CA -1.947 52.907 54.840 0.023 0.000 0.817 159 L CB 1.844 43.919 42.059 0.028 0.000 1.272 159 L HN -0.182 nan 8.230 nan 0.000 0.421 160 P HA -0.092 nan 4.420 nan 0.000 0.216 160 P C 1.212 178.518 177.300 0.011 0.000 1.150 160 P CA 1.038 64.146 63.100 0.012 0.000 0.837 160 P CB 0.367 32.073 31.700 0.010 0.000 0.786 161 G N -1.419 107.389 108.800 0.013 0.000 2.985 161 G HA2 0.095 4.054 3.960 -0.001 0.000 0.209 161 G HA3 0.095 4.054 3.960 -0.001 0.000 0.209 161 G C 0.073 174.980 174.900 0.012 0.000 1.165 161 G CA 0.073 45.179 45.100 0.011 0.000 0.776 161 G HN 0.158 nan 8.290 nan 0.000 0.541 162 V N 1.359 121.283 119.914 0.016 0.000 2.328 162 V HA 0.600 4.719 4.120 -0.001 0.000 0.278 162 V C 1.012 177.113 176.094 0.011 0.000 1.021 162 V CA -0.807 61.503 62.300 0.017 0.000 0.838 162 V CB 0.852 32.693 31.823 0.030 0.000 0.999 162 V HN 0.209 nan 8.190 nan 0.000 0.447 163 G N 3.521 112.322 108.800 0.003 0.000 2.667 163 G HA2 0.601 4.560 3.960 -0.001 0.000 0.250 163 G HA3 0.601 4.560 3.960 -0.001 0.000 0.250 163 G C -0.253 174.647 174.900 -0.000 0.000 1.212 163 G CA 0.330 45.429 45.100 -0.001 0.000 0.874 163 G HN 1.234 nan 8.290 nan 0.000 0.561 164 A N -0.916 121.905 122.820 0.002 0.000 2.547 164 A HA 0.630 4.949 4.320 -0.001 0.000 0.297 164 A C -1.260 176.329 177.584 0.008 0.000 1.056 164 A CA -0.438 51.602 52.037 0.006 0.000 0.688 164 A CB 2.057 21.067 19.000 0.016 0.000 1.282 164 A HN 1.240 nan 8.150 nan 0.000 0.400 165 V N 3.596 123.516 119.914 0.011 0.000 2.445 165 V HA 0.568 4.688 4.120 -0.001 0.000 0.283 165 V C -0.109 176.009 176.094 0.040 0.000 1.014 165 V CA -0.456 61.855 62.300 0.019 0.000 0.852 165 V CB 1.074 32.901 31.823 0.008 0.000 1.021 165 V HN 1.084 nan 8.190 nan 0.000 0.435 166 R N 2.777 123.307 120.500 0.050 0.000 2.905 166 R HA 0.899 5.239 4.340 -0.001 0.000 0.260 166 R C -0.025 176.319 176.300 0.073 0.000 1.086 166 R CA -0.885 55.259 56.100 0.074 0.000 0.978 166 R CB 1.923 32.261 30.300 0.063 0.000 1.215 166 R HN 0.608 nan 8.270 nan 0.000 0.480 167 G N -0.351 108.501 108.800 0.088 0.000 2.412 167 G HA2 0.142 4.102 3.960 -0.001 0.000 0.318 167 G HA3 0.142 4.102 3.960 -0.001 0.000 0.318 167 G C -0.888 174.043 174.900 0.051 0.000 1.146 167 G CA -0.443 44.699 45.100 0.069 0.000 0.882 167 G HN 0.592 nan 8.290 nan 0.000 0.501 168 D N 1.043 121.462 120.400 0.032 0.000 2.455 168 D HA 0.056 4.696 4.640 -0.001 0.000 0.234 168 D C 0.801 177.134 176.300 0.054 0.000 1.224 168 D CA -0.315 53.703 54.000 0.030 0.000 0.999 168 D CB 0.383 41.190 40.800 0.010 0.000 1.072 168 D HN 0.249 nan 8.370 nan 0.000 0.514 169 D N 2.214 122.642 120.400 0.047 0.000 2.123 169 D HA -0.149 4.491 4.640 -0.001 0.000 0.196 169 D C 2.069 178.397 176.300 0.048 0.000 0.992 169 D CA 0.825 54.844 54.000 0.032 0.000 0.833 169 D CB 0.336 41.112 40.800 -0.039 0.000 0.954 169 D HN 0.280 nan 8.370 nan 0.000 0.455 170 V N 1.487 121.423 119.914 0.038 0.000 2.343 170 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 170 V C 2.544 178.667 176.094 0.048 0.000 1.051 170 V CA 1.817 64.141 62.300 0.039 0.000 1.036 170 V CB -0.715 31.126 31.823 0.030 0.000 0.654 170 V HN 0.184 nan 8.190 nan 0.000 0.451 171 A N 0.311 123.156 122.820 0.043 0.000 1.930 171 A HA -0.014 4.306 4.320 -0.001 0.000 0.217 171 A C 2.389 180.002 177.584 0.049 0.000 1.175 171 A CA 1.709 53.767 52.037 0.035 0.000 0.627 171 A CB -1.089 17.920 19.000 0.015 0.000 0.815 171 A HN 0.514 nan 8.150 nan 0.000 0.443 172 G N 0.184 109.037 108.800 0.088 0.000 2.480 172 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.216 172 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.216 172 G C 1.488 176.485 174.900 0.161 0.000 1.200 172 G CA 1.232 46.405 45.100 0.122 0.000 0.782 172 G HN 0.433 nan 8.290 nan 0.000 0.554 173 I N 1.111 121.811 120.570 0.217 0.000 2.264 173 I HA -0.126 4.044 4.170 -0.001 0.000 0.248 173 I C 2.876 179.062 176.117 0.115 0.000 1.111 173 I CA 1.858 63.256 61.300 0.163 0.000 1.382 173 I CB -0.370 37.674 38.000 0.073 0.000 1.060 173 I HN 0.138 nan 8.210 nan 0.000 0.418 174 T N 0.827 115.434 114.554 0.088 0.000 2.759 174 T HA -0.168 4.181 4.350 -0.001 0.000 0.269 174 T C 1.948 176.698 174.700 0.082 0.000 1.042 174 T CA 1.681 63.828 62.100 0.077 0.000 1.140 174 T CB -0.362 68.541 68.868 0.059 0.000 0.864 174 T HN 0.301 nan 8.240 nan 0.000 0.455 175 L N 0.640 121.900 121.223 0.062 0.000 2.046 175 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 175 L C 3.065 179.980 176.870 0.074 0.000 1.077 175 L CA 1.293 56.163 54.840 0.050 0.000 0.747 175 L CB -0.722 41.336 42.059 -0.001 0.000 0.896 175 L HN 0.257 nan 8.230 nan 0.000 0.432 176 A N -0.284 122.579 122.820 0.072 0.000 1.877 176 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 176 A C 2.327 179.986 177.584 0.125 0.000 1.186 176 A CA 1.926 54.024 52.037 0.102 0.000 0.620 176 A CB -0.881 18.176 19.000 0.094 0.000 0.822 176 A HN 0.188 nan 8.150 nan 0.000 0.443 177 V N 0.733 120.711 119.914 0.107 0.000 2.295 177 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 177 V C 2.216 178.294 176.094 -0.027 0.000 1.049 177 V CA 2.323 64.654 62.300 0.052 0.000 1.024 177 V CB -0.906 30.939 31.823 0.037 0.000 0.648 177 V HN 0.508 nan 8.190 nan 0.000 0.447 178 D N -0.747 119.682 120.400 0.048 0.000 2.123 178 D HA -0.223 4.416 4.640 -0.001 0.000 0.196 178 D C 2.053 178.387 176.300 0.057 0.000 0.992 178 D CA 1.962 56.000 54.000 0.064 0.000 0.833 178 D CB -0.431 40.460 40.800 0.152 0.000 0.954 178 D HN 0.654 nan 8.370 nan 0.000 0.455 179 H N 0.455 119.526 119.070 0.003 0.000 2.352 179 H HA -0.021 4.535 4.556 -0.001 0.000 0.299 179 H C 2.105 177.442 175.328 0.014 0.000 1.097 179 H CA 1.298 57.351 56.048 0.008 0.000 1.311 179 H CB -0.407 29.357 29.762 0.003 0.000 1.377 179 H HN 0.088 nan 8.280 nan 0.000 0.504 180 L N -0.279 120.872 121.223 -0.120 0.000 2.072 180 L HA -0.098 4.241 4.340 -0.001 0.000 0.205 180 L C 2.766 179.615 176.870 -0.034 0.000 1.079 180 L CA 1.521 56.278 54.840 -0.139 0.000 0.752 180 L CB -0.722 41.267 42.059 -0.117 0.000 0.906 180 L HN 0.506 nan 8.230 nan 0.000 0.436 181 T N -3.219 111.260 114.554 -0.125 0.000 2.833 181 T HA -0.198 4.152 4.350 -0.001 0.000 0.269 181 T C 1.575 176.220 174.700 -0.091 0.000 1.054 181 T CA 1.166 63.166 62.100 -0.166 0.000 1.135 181 T CB -0.300 68.262 68.868 -0.510 0.000 0.869 181 T HN 0.326 nan 8.240 nan 0.000 0.466 182 E N 0.708 120.866 120.200 -0.071 0.000 2.268 182 E HA 0.079 4.429 4.350 -0.001 0.000 0.195 182 E C 1.776 178.348 176.600 -0.047 0.000 0.995 182 E CA 0.598 56.982 56.400 -0.026 0.000 0.836 182 E CB -0.225 29.483 29.700 0.012 0.000 0.763 182 E HN 0.516 nan 8.360 nan 0.000 0.491 183 L N -0.942 120.237 121.223 -0.074 0.000 2.591 183 L HA 0.140 4.479 4.340 -0.001 0.000 0.228 183 L C 1.343 178.132 176.870 -0.135 0.000 1.133 183 L CA 0.416 55.210 54.840 -0.077 0.000 0.880 183 L CB 0.362 42.390 42.059 -0.052 0.000 1.033 183 L HN 0.317 nan 8.230 nan 0.000 0.450 184 G N -1.513 107.216 108.800 -0.119 0.000 2.184 184 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.206 184 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.206 184 G C 0.223 175.004 174.900 -0.198 0.000 0.995 184 G CA -0.578 44.427 45.100 -0.159 0.000 0.651 184 G HN 0.350 nan 8.290 nan 0.000 0.511 185 H N 0.637 119.667 119.070 -0.067 0.000 2.848 185 H HA 0.370 4.926 4.556 -0.001 0.000 0.341 185 H C 1.302 176.604 175.328 -0.043 0.000 1.060 185 H CA 0.374 56.394 56.048 -0.048 0.000 1.444 185 H CB 1.119 30.849 29.762 -0.052 0.000 1.446 185 H HN 0.153 nan 8.280 nan 0.000 0.583 186 R N 1.696 122.246 120.500 0.084 0.000 2.243 186 R HA 0.075 4.415 4.340 -0.001 0.000 0.193 186 R C 0.149 176.492 176.300 0.071 0.000 0.933 186 R CA 0.142 56.272 56.100 0.050 0.000 1.105 186 R CB 0.134 30.451 30.300 0.030 0.000 1.169 186 R HN 0.593 nan 8.270 nan 0.000 0.599 187 N N 2.109 120.866 118.700 0.095 0.000 2.602 187 N HA 0.275 5.014 4.740 -0.001 0.000 0.238 187 N C -0.600 174.985 175.510 0.126 0.000 1.084 187 N CA 0.090 53.200 53.050 0.100 0.000 0.952 187 N CB 0.871 39.410 38.487 0.088 0.000 1.244 187 N HN 0.026 nan 8.380 nan 0.000 0.512 188 I N 1.354 122.014 120.570 0.150 0.000 2.474 188 I HA 0.542 4.712 4.170 -0.001 0.000 0.294 188 I C -0.039 176.269 176.117 0.317 0.000 1.005 188 I CA -0.835 60.583 61.300 0.197 0.000 1.113 188 I CB 1.909 40.042 38.000 0.221 0.000 1.289 188 I HN 0.289 nan 8.210 nan 0.000 0.436 189 A N 3.919 126.848 122.820 0.182 0.000 2.350 189 A HA 0.776 5.096 4.320 -0.001 0.000 0.318 189 A C -1.463 175.984 177.584 -0.228 0.000 1.132 189 A CA -0.390 51.692 52.037 0.075 0.000 0.811 189 A CB 1.383 20.399 19.000 0.026 0.000 1.313 189 A HN 0.774 nan 8.150 nan 0.000 0.454 190 H N 0.141 118.859 119.070 -0.586 0.000 2.667 190 H HA 0.625 5.181 4.556 -0.001 0.000 0.353 190 H C -1.516 173.618 175.328 -0.323 0.000 1.072 190 H CA -0.801 54.809 56.048 -0.730 0.000 1.214 190 H CB 0.928 29.788 29.762 -1.504 0.000 1.600 190 H HN 0.443 nan 8.280 nan 0.000 0.527 191 I N 5.380 125.598 120.570 -0.587 0.000 2.337 191 I HA 0.142 4.312 4.170 -0.001 0.000 0.285 191 I C -0.178 175.522 176.117 -0.695 0.000 1.041 191 I CA -0.808 60.221 61.300 -0.451 0.000 1.199 191 I CB 0.458 38.338 38.000 -0.200 0.000 1.370 191 I HN 0.691 nan 8.210 nan 0.000 0.470 192 D N 4.627 124.605 120.400 -0.705 0.000 2.393 192 D HA 0.117 4.756 4.640 -0.001 0.000 0.246 192 D C 1.089 177.142 176.300 -0.411 0.000 1.275 192 D CA -0.527 53.163 54.000 -0.517 0.000 0.979 192 D CB 0.829 41.466 40.800 -0.271 0.000 1.101 192 D HN 0.494 nan 8.370 nan 0.000 0.505 193 G N -1.494 106.880 108.800 -0.711 0.000 3.609 193 G HA2 0.480 4.440 3.960 -0.001 0.000 0.280 193 G HA3 0.480 4.440 3.960 -0.001 0.000 0.280 193 G C 0.809 175.268 174.900 -0.737 0.000 1.155 193 G CA 0.385 44.657 45.100 -1.379 0.000 0.876 193 G HN 0.947 nan 8.290 nan 0.000 0.535 194 A N 1.565 124.140 122.820 -0.408 0.000 5.308 194 A HA -0.310 4.009 4.320 -0.001 0.000 0.321 194 A C 1.680 179.141 177.584 -0.204 0.000 1.849 194 A CA 1.742 53.633 52.037 -0.243 0.000 0.713 194 A CB -1.310 17.569 19.000 -0.202 0.000 1.360 194 A HN 0.779 nan 8.150 nan 0.000 0.384 195 D N 0.940 121.245 120.400 -0.159 0.000 2.342 195 D HA 0.494 5.133 4.640 -0.001 0.000 0.221 195 D C 0.598 176.841 176.300 -0.096 0.000 1.101 195 D CA 0.873 54.812 54.000 -0.101 0.000 0.837 195 D CB -0.746 40.019 40.800 -0.059 0.000 0.938 195 D HN 1.238 nan 8.370 nan 0.000 0.508 196 A N 1.538 124.253 122.820 -0.175 0.000 2.445 196 A HA 0.392 4.711 4.320 -0.001 0.000 0.242 196 A C -2.271 175.309 177.584 -0.008 0.000 1.075 196 A CA -1.014 50.957 52.037 -0.111 0.000 0.777 196 A CB -0.234 18.640 19.000 -0.209 0.000 1.013 196 A HN -0.001 nan 8.150 nan 0.000 0.493 197 P HA 0.188 nan 4.420 nan 0.000 0.258 197 P C 1.027 178.453 177.300 0.209 0.000 1.172 197 P CA 2.128 65.306 63.100 0.131 0.000 0.762 197 P CB 0.386 32.175 31.700 0.149 0.000 0.764 198 G N 2.892 111.786 108.800 0.156 0.000 2.213 198 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.236 198 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.236 198 G C 1.284 176.337 174.900 0.256 0.000 0.991 198 G CA 0.224 45.425 45.100 0.168 0.000 0.629 198 G HN 0.695 nan 8.290 nan 0.000 0.517 199 G N 0.918 109.835 108.800 0.194 0.000 2.421 199 G HA2 0.216 4.175 3.960 -0.001 0.000 0.216 199 G HA3 0.216 4.175 3.960 -0.001 0.000 0.216 199 G C 2.040 176.987 174.900 0.079 0.000 1.171 199 G CA 2.819 47.955 45.100 0.059 0.000 0.775 199 G HN 1.592 nan 8.290 nan 0.000 0.543 200 A N 1.041 123.888 122.820 0.046 0.000 1.883 200 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 200 A C 2.125 179.750 177.584 0.069 0.000 1.186 200 A CA 2.191 54.257 52.037 0.049 0.000 0.624 200 A CB -0.526 18.494 19.000 0.033 0.000 0.822 200 A HN 0.284 nan 8.150 nan 0.000 0.444 201 D N -0.621 119.819 120.400 0.066 0.000 2.097 201 D HA -0.121 4.518 4.640 -0.001 0.000 0.195 201 D C 2.232 178.567 176.300 0.058 0.000 0.989 201 D CA 1.211 55.244 54.000 0.054 0.000 0.827 201 D CB -0.322 40.501 40.800 0.038 0.000 0.966 201 D HN 0.446 nan 8.370 nan 0.000 0.456 202 R N 0.303 120.845 120.500 0.069 0.000 2.092 202 R HA -0.030 4.310 4.340 -0.001 0.000 0.231 202 R C 2.381 178.728 176.300 0.078 0.000 1.119 202 R CA 0.704 56.829 56.100 0.041 0.000 0.970 202 R CB -0.075 30.245 30.300 0.033 0.000 0.864 202 R HN 0.111 nan 8.270 nan 0.000 0.440 203 R N 0.857 121.470 120.500 0.188 0.000 2.070 203 R HA -0.124 4.216 4.340 -0.001 0.000 0.233 203 R C 2.176 178.587 176.300 0.185 0.000 1.137 203 R CA 1.670 57.918 56.100 0.247 0.000 0.945 203 R CB -0.289 30.125 30.300 0.190 0.000 0.845 203 R HN 0.210 nan 8.270 nan 0.000 0.430 204 A N 0.266 123.155 122.820 0.116 0.000 1.902 204 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 204 A C 2.386 180.009 177.584 0.066 0.000 1.181 204 A CA 1.763 53.848 52.037 0.080 0.000 0.623 204 A CB -1.296 17.737 19.000 0.055 0.000 0.818 204 A HN 0.618 nan 8.150 nan 0.000 0.443 205 G N -1.258 107.579 108.800 0.063 0.000 2.418 205 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 205 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 205 G C 1.450 176.379 174.900 0.049 0.000 1.158 205 G CA 1.156 46.283 45.100 0.046 0.000 0.771 205 G HN 0.483 nan 8.290 nan 0.000 0.545 206 F N 1.417 121.312 119.950 -0.092 0.000 2.095 206 F HA -0.045 4.481 4.527 -0.001 0.000 0.298 206 F C 2.458 178.242 175.800 -0.026 0.000 1.104 206 F CA 1.344 59.275 58.000 -0.115 0.000 1.232 206 F CB -0.368 38.476 39.000 -0.260 0.000 0.987 206 F HN 0.062 nan 8.300 nan 0.000 0.475 207 L N -0.090 121.075 121.223 -0.096 0.000 2.017 207 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 207 L C 2.813 179.593 176.870 -0.150 0.000 1.073 207 L CA 1.301 56.047 54.840 -0.156 0.000 0.745 207 L CB -1.312 40.758 42.059 0.018 0.000 0.894 207 L HN 0.244 nan 8.230 nan 0.000 0.432 208 A N 0.054 122.828 122.820 -0.076 0.000 1.933 208 A HA 0.050 4.369 4.320 -0.001 0.000 0.218 208 A C 1.655 179.198 177.584 -0.068 0.000 1.175 208 A CA 1.083 53.088 52.037 -0.055 0.000 0.628 208 A CB -0.641 18.346 19.000 -0.021 0.000 0.814 208 A HN 0.366 nan 8.150 nan 0.000 0.444 212 R N -0.218 120.254 120.500 -0.047 0.000 2.139 212 R HA -0.121 4.218 4.340 -0.001 0.000 0.243 212 R C 0.906 177.100 176.300 -0.177 0.000 1.145 212 R CA 1.807 57.844 56.100 -0.105 0.000 0.976 212 R CB -0.242 29.984 30.300 -0.124 0.000 0.866 212 R HN 0.324 nan 8.270 nan 0.000 0.449 213 H N -1.641 117.400 119.070 -0.048 0.000 2.551 213 H HA 0.257 4.813 4.556 -0.001 0.000 0.271 213 H C 0.648 175.957 175.328 -0.031 0.000 0.984 213 H CA 0.639 56.666 56.048 -0.034 0.000 1.164 213 H CB 1.062 30.804 29.762 -0.034 0.000 1.437 213 H HN 0.488 nan 8.280 nan 0.000 0.550 214 G N 1.028 109.852 108.800 0.040 0.000 2.246 214 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.273 214 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.273 214 G C 0.414 175.330 174.900 0.025 0.000 1.055 214 G CA 0.443 45.555 45.100 0.020 0.000 0.851 214 G HN 0.456 nan 8.290 nan 0.000 0.500 215 L N -0.136 121.099 121.223 0.021 0.000 3.014 215 L HA 0.197 4.536 4.340 -0.001 0.000 0.263 215 L C 2.222 179.080 176.870 -0.019 0.000 1.207 215 L CA 0.397 55.241 54.840 0.005 0.000 1.017 215 L CB 0.381 42.442 42.059 0.002 0.000 1.360 215 L HN 0.189 nan 8.230 nan 0.000 0.560 216 S N 1.183 116.868 115.700 -0.025 0.000 2.407 216 S HA -0.253 4.217 4.470 -0.001 0.000 0.235 216 S C 2.210 176.807 174.600 -0.005 0.000 1.036 216 S CA 1.655 59.837 58.200 -0.030 0.000 1.013 216 S CB -0.030 63.157 63.200 -0.022 0.000 0.820 216 S HN 0.590 nan 8.310 nan 0.000 0.476 217 A N 1.135 123.957 122.820 0.004 0.000 1.968 217 A HA 0.021 4.341 4.320 -0.001 0.000 0.217 217 A C 1.858 179.457 177.584 0.026 0.000 1.169 217 A CA 1.331 53.377 52.037 0.015 0.000 0.638 217 A CB -0.267 18.741 19.000 0.013 0.000 0.812 217 A HN 0.550 nan 8.150 nan 0.000 0.446 218 S N -1.080 114.637 115.700 0.028 0.000 2.526 218 S HA 0.673 5.143 4.470 -0.001 0.000 0.245 218 S C 0.093 174.735 174.600 0.070 0.000 1.103 218 S CA 0.104 58.332 58.200 0.046 0.000 1.095 218 S CB -0.094 63.132 63.200 0.044 0.000 0.826 218 S HN 0.798 nan 8.310 nan 0.000 0.468 219 A N 1.277 124.141 122.820 0.074 0.000 2.318 219 A HA 0.747 5.066 4.320 -0.001 0.000 0.317 219 A C -0.074 177.638 177.584 0.214 0.000 1.159 219 A CA -0.544 51.580 52.037 0.146 0.000 0.799 219 A CB 1.048 20.043 19.000 -0.009 0.000 1.194 219 A HN 0.341 nan 8.150 nan 0.000 0.479 220 T N 1.456 116.183 114.554 0.288 0.000 2.856 220 T HA 0.611 4.961 4.350 -0.001 0.000 0.283 220 T C -0.648 174.171 174.700 0.198 0.000 1.008 220 T CA -0.447 61.769 62.100 0.193 0.000 0.997 220 T CB 1.552 70.483 68.868 0.105 0.000 0.992 220 T HN 0.494 nan 8.240 nan 0.000 0.454 221 V N 3.223 123.215 119.914 0.131 0.000 2.577 221 V HA 0.663 4.783 4.120 -0.001 0.000 0.303 221 V C -0.228 175.859 176.094 -0.012 0.000 1.042 221 V CA -0.899 61.435 62.300 0.056 0.000 0.872 221 V CB 1.662 33.573 31.823 0.145 0.000 0.998 221 V HN 0.856 nan 8.190 nan 0.000 0.423 222 V N 1.114 120.978 119.914 -0.085 0.000 2.769 222 V HA 0.706 4.825 4.120 -0.001 0.000 0.312 222 V C 0.105 176.124 176.094 -0.124 0.000 1.061 222 V CA -0.533 61.718 62.300 -0.082 0.000 0.931 222 V CB 1.734 33.513 31.823 -0.075 0.000 1.010 222 V HN 0.737 nan 8.190 nan 0.000 0.433 223 T N 3.385 117.881 114.554 -0.096 0.000 2.901 223 T HA 0.594 4.944 4.350 -0.001 0.000 0.301 223 T C 0.672 175.295 174.700 -0.128 0.000 1.012 223 T CA 0.769 62.800 62.100 -0.116 0.000 1.135 223 T CB 1.055 69.871 68.868 -0.085 0.000 0.936 223 T HN 1.300 nan 8.240 nan 0.000 0.539 224 G N 0.807 109.506 108.800 -0.168 0.000 3.366 224 G HA2 0.846 4.805 3.960 -0.001 0.000 0.179 224 G HA3 0.846 4.805 3.960 -0.001 0.000 0.179 224 G C -0.093 174.710 174.900 -0.162 0.000 1.143 224 G CA -0.011 45.001 45.100 -0.147 0.000 0.810 224 G HN 1.074 nan 8.290 nan 0.000 0.697 225 G N -1.984 106.714 108.800 -0.170 0.000 2.364 225 G HA2 0.480 4.439 3.960 -0.001 0.000 0.286 225 G HA3 0.480 4.439 3.960 -0.001 0.000 0.286 225 G C 0.382 175.229 174.900 -0.088 0.000 1.241 225 G CA 1.384 46.375 45.100 -0.181 0.000 0.887 225 G HN 1.359 nan 8.290 nan 0.000 0.484 226 T N -1.996 112.546 114.554 -0.019 0.000 3.054 226 T HA 0.402 4.752 4.350 -0.001 0.000 0.255 226 T C 1.041 175.783 174.700 0.069 0.000 1.035 226 T CA 1.327 63.494 62.100 0.111 0.000 0.941 226 T CB -0.159 68.774 68.868 0.109 0.000 1.026 226 T HN 1.228 nan 8.240 nan 0.000 0.533 227 T N -0.741 113.829 114.554 0.027 0.000 2.937 227 T HA 0.522 4.872 4.350 -0.001 0.000 0.283 227 T C 0.706 175.417 174.700 0.018 0.000 1.012 227 T CA -0.623 61.488 62.100 0.019 0.000 0.997 227 T CB 1.860 70.729 68.868 0.002 0.000 1.136 227 T HN -0.013 nan 8.240 nan 0.000 0.551 228 E N 0.254 120.463 120.200 0.015 0.000 2.150 228 E HA -0.003 4.346 4.350 -0.001 0.000 0.193 228 E C 2.160 178.763 176.600 0.006 0.000 0.985 228 E CA 1.458 57.865 56.400 0.013 0.000 0.814 228 E CB -0.594 29.114 29.700 0.013 0.000 0.752 228 E HN 0.727 nan 8.360 nan 0.000 0.466 229 T N 0.933 115.487 114.554 0.000 0.000 2.708 229 T HA -0.146 4.203 4.350 -0.001 0.000 0.266 229 T C 1.552 176.249 174.700 -0.006 0.000 1.037 229 T CA 1.441 63.538 62.100 -0.005 0.000 1.146 229 T CB -0.253 68.610 68.868 -0.009 0.000 0.865 229 T HN 0.209 nan 8.240 nan 0.000 0.435 230 E N 0.550 120.744 120.200 -0.011 0.000 2.153 230 E HA -0.052 4.298 4.350 -0.001 0.000 0.194 230 E C 2.474 179.064 176.600 -0.017 0.000 0.988 230 E CA 0.897 57.284 56.400 -0.021 0.000 0.811 230 E CB -0.371 29.307 29.700 -0.037 0.000 0.746 230 E HN 0.539 nan 8.360 nan 0.000 0.466 231 G N 1.063 109.860 108.800 -0.005 0.000 2.404 231 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.215 231 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.215 231 G C 1.687 176.590 174.900 0.005 0.000 1.174 231 G CA 0.772 45.871 45.100 -0.001 0.000 0.780 231 G HN 0.358 nan 8.290 nan 0.000 0.537 232 A N 0.917 123.742 122.820 0.009 0.000 1.902 232 A HA -0.007 4.312 4.320 -0.001 0.000 0.217 232 A C 2.177 179.784 177.584 0.039 0.000 1.181 232 A CA 1.892 53.939 52.037 0.016 0.000 0.623 232 A CB -0.363 18.638 19.000 0.002 0.000 0.818 232 A HN 0.466 nan 8.150 nan 0.000 0.443 233 E N 0.078 120.297 120.200 0.031 0.000 2.072 233 E HA 0.001 4.350 4.350 -0.001 0.000 0.191 233 E C 1.486 178.124 176.600 0.064 0.000 0.985 233 E CA 0.222 56.660 56.400 0.063 0.000 0.801 233 E CB -0.411 29.308 29.700 0.031 0.000 0.750 233 E HN 0.572 nan 8.360 nan 0.000 0.452 237 T N 2.742 117.225 114.554 -0.119 0.000 2.653 237 T HA -0.150 4.200 4.350 -0.001 0.000 0.268 237 T C 2.052 176.676 174.700 -0.127 0.000 1.035 237 T CA 2.120 64.120 62.100 -0.167 0.000 1.154 237 T CB -0.434 68.391 68.868 -0.070 0.000 0.862 237 T HN 0.244 nan 8.240 nan 0.000 0.441 238 L N 0.262 121.445 121.223 -0.067 0.000 2.046 238 L HA -0.038 4.302 4.340 -0.001 0.000 0.208 238 L C 2.502 179.350 176.870 -0.038 0.000 1.077 238 L CA 1.086 55.902 54.840 -0.039 0.000 0.747 238 L CB -0.632 41.417 42.059 -0.017 0.000 0.896 238 L HN 0.260 nan 8.230 nan 0.000 0.432 239 L N -0.652 120.546 121.223 -0.042 0.000 2.265 239 L HA -0.129 4.211 4.340 -0.001 0.000 0.215 239 L C 1.252 178.092 176.870 -0.051 0.000 1.117 239 L CA 0.725 55.551 54.840 -0.023 0.000 0.782 239 L CB -0.306 41.761 42.059 0.013 0.000 0.914 239 L HN 0.339 nan 8.230 nan 0.000 0.441 243 T N 2.725 117.288 114.554 0.016 0.000 3.209 243 T HA 0.404 4.753 4.350 -0.001 0.000 0.366 243 T C -2.807 171.912 174.700 0.032 0.000 1.293 243 T CA -1.443 60.672 62.100 0.026 0.000 1.417 243 T CB 0.424 69.309 68.868 0.028 0.000 1.013 243 T HN -0.087 nan 8.240 nan 0.000 0.572 244 P HA 0.257 nan 4.420 nan 0.000 0.267 244 P C -2.556 174.773 177.300 0.049 0.000 1.200 244 P CA -0.927 62.192 63.100 0.032 0.000 0.772 244 P CB 0.057 31.774 31.700 0.027 0.000 0.855 245 P HA 0.037 nan 4.420 nan 0.000 0.274 245 P C 0.720 178.063 177.300 0.072 0.000 1.237 245 P CA -0.049 63.091 63.100 0.067 0.000 0.793 245 P CB 0.468 32.204 31.700 0.061 0.000 0.977 246 T N -2.220 112.400 114.554 0.110 0.000 3.060 246 T HA 0.478 4.827 4.350 -0.001 0.000 0.249 246 T C 0.565 175.317 174.700 0.086 0.000 1.079 246 T CA 0.019 62.210 62.100 0.153 0.000 1.013 246 T CB -0.065 68.960 68.868 0.262 0.000 0.975 246 T HN 0.648 nan 8.240 nan 0.000 0.518 247 A N 0.363 123.171 122.820 -0.021 0.000 2.547 247 A HA 0.707 5.027 4.320 -0.001 0.000 0.297 247 A C -1.399 176.146 177.584 -0.066 0.000 1.056 247 A CA -0.712 51.212 52.037 -0.188 0.000 0.688 247 A CB 1.894 20.575 19.000 -0.532 0.000 1.282 247 A HN 0.260 nan 8.150 nan 0.000 0.400 248 V N 1.401 121.277 119.914 -0.063 0.000 2.709 248 V HA 0.543 4.662 4.120 -0.001 0.000 0.308 248 V C -0.680 175.405 176.094 -0.015 0.000 1.062 248 V CA -0.615 61.666 62.300 -0.031 0.000 0.901 248 V CB 1.962 33.770 31.823 -0.025 0.000 1.003 248 V HN 0.749 nan 8.190 nan 0.000 0.425 249 V N 4.003 123.914 119.914 -0.005 0.000 2.313 249 V HA 0.707 4.827 4.120 -0.001 0.000 0.278 249 V C 0.575 176.746 176.094 0.128 0.000 1.017 249 V CA -0.413 61.922 62.300 0.059 0.000 0.823 249 V CB 1.290 33.137 31.823 0.039 0.000 1.010 249 V HN 1.012 nan 8.190 nan 0.000 0.443 250 A N 3.613 126.484 122.820 0.085 0.000 2.304 250 A HA 0.576 4.896 4.320 -0.001 0.000 0.271 250 A C 0.681 178.348 177.584 0.139 0.000 1.091 250 A CA -0.301 51.775 52.037 0.065 0.000 0.812 250 A CB 0.286 19.310 19.000 0.040 0.000 1.056 250 A HN 0.747 nan 8.150 nan 0.000 0.489 251 F N 1.435 121.358 119.950 -0.044 0.000 2.095 251 F HA -0.114 4.413 4.527 -0.001 0.000 0.298 251 F C 0.911 176.701 175.800 -0.017 0.000 1.104 251 F CA 2.267 60.246 58.000 -0.036 0.000 1.232 251 F CB -0.069 38.867 39.000 -0.106 0.000 0.987 251 F HN 0.793 nan 8.300 nan 0.000 0.475 252 N N -1.789 116.854 118.700 -0.096 0.000 2.972 252 N HA 0.156 4.896 4.740 -0.001 0.000 0.262 252 N C 0.000 175.502 175.510 -0.013 0.000 1.478 252 N CA -0.161 52.803 53.050 -0.143 0.000 0.841 252 N CB -0.036 38.313 38.487 -0.230 0.000 1.512 252 N HN -0.210 nan 8.380 nan 0.000 0.548 253 D N -0.148 120.241 120.400 -0.018 0.000 2.123 253 D HA -0.150 4.490 4.640 -0.001 0.000 0.196 253 D C 1.608 177.917 176.300 0.014 0.000 0.992 253 D CA 1.391 55.390 54.000 -0.002 0.000 0.833 253 D CB -0.061 40.735 40.800 -0.008 0.000 0.954 253 D HN 0.639 nan 8.370 nan 0.000 0.455 254 R N 0.326 120.841 120.500 0.025 0.000 2.091 254 R HA -0.142 4.197 4.340 -0.001 0.000 0.238 254 R C 2.398 178.719 176.300 0.035 0.000 1.136 254 R CA 1.560 57.679 56.100 0.032 0.000 0.959 254 R CB -0.759 29.564 30.300 0.039 0.000 0.856 254 R HN 0.259 nan 8.270 nan 0.000 0.437 255 C N 0.333 119.663 119.300 0.051 0.000 2.429 255 C HA 0.038 4.498 4.460 -0.001 0.000 0.277 255 C C 2.881 177.890 174.990 0.031 0.000 1.262 255 C CA 1.079 60.127 59.018 0.051 0.000 1.733 255 C CB -1.059 26.737 27.740 0.093 0.000 2.010 255 C HN 0.678 nan 8.230 nan 0.000 0.483 256 A N -0.509 122.327 122.820 0.028 0.000 2.015 256 A HA -0.077 4.243 4.320 -0.001 0.000 0.219 256 A C 2.250 179.843 177.584 0.015 0.000 1.163 256 A CA 2.306 54.353 52.037 0.018 0.000 0.646 256 A CB -1.109 17.899 19.000 0.014 0.000 0.806 256 A HN 0.640 nan 8.150 nan 0.000 0.448 257 T N -0.110 114.454 114.554 0.016 0.000 2.684 257 T HA -0.089 4.260 4.350 -0.001 0.000 0.267 257 T C 1.981 176.692 174.700 0.019 0.000 1.036 257 T CA 1.579 63.689 62.100 0.017 0.000 1.148 257 T CB -0.625 68.254 68.868 0.018 0.000 0.863 257 T HN 0.585 nan 8.240 nan 0.000 0.436 258 G N 0.826 109.636 108.800 0.017 0.000 2.422 258 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.218 258 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.218 258 G C 1.703 176.611 174.900 0.014 0.000 1.146 258 G CA 0.795 45.903 45.100 0.014 0.000 0.769 258 G HN 0.431 nan 8.290 nan 0.000 0.547 259 V N 0.929 120.851 119.914 0.014 0.000 2.261 259 V HA -0.139 3.980 4.120 -0.001 0.000 0.246 259 V C 2.931 179.035 176.094 0.017 0.000 1.047 259 V CA 1.561 63.869 62.300 0.014 0.000 1.015 259 V CB -0.476 31.352 31.823 0.009 0.000 0.642 259 V HN 0.351 nan 8.190 nan 0.000 0.446 260 L N -0.140 121.093 121.223 0.017 0.000 2.012 260 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 260 L C 2.458 179.342 176.870 0.023 0.000 1.073 260 L CA 1.745 56.597 54.840 0.020 0.000 0.748 260 L CB -0.904 41.168 42.059 0.022 0.000 0.891 260 L HN 0.372 nan 8.230 nan 0.000 0.431 261 D N 0.178 120.591 120.400 0.022 0.000 2.123 261 D HA -0.231 4.408 4.640 -0.001 0.000 0.196 261 D C 2.179 178.488 176.300 0.014 0.000 0.992 261 D CA 1.288 55.300 54.000 0.020 0.000 0.833 261 D CB -0.257 40.553 40.800 0.017 0.000 0.954 261 D HN 0.300 nan 8.370 nan 0.000 0.455 262 L N 0.359 121.590 121.223 0.013 0.000 2.056 262 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 262 L C 2.370 179.252 176.870 0.021 0.000 1.078 262 L CA 0.897 55.744 54.840 0.013 0.000 0.749 262 L CB -0.144 41.928 42.059 0.021 0.000 0.901 262 L HN -0.007 nan 8.230 nan 0.000 0.433 263 L N -0.584 120.654 121.223 0.024 0.000 2.017 263 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 263 L C 2.659 179.542 176.870 0.022 0.000 1.073 263 L CA 1.580 56.435 54.840 0.025 0.000 0.745 263 L CB -0.845 41.228 42.059 0.023 0.000 0.894 263 L HN 0.367 nan 8.230 nan 0.000 0.432 264 V N -2.269 117.657 119.914 0.020 0.000 2.343 264 V HA -0.228 3.892 4.120 -0.001 0.000 0.247 264 V C 2.385 178.487 176.094 0.014 0.000 1.051 264 V CA 1.413 63.724 62.300 0.018 0.000 1.036 264 V CB -0.881 30.954 31.823 0.020 0.000 0.654 264 V HN 0.379 nan 8.190 nan 0.000 0.451 265 R N 1.808 122.314 120.500 0.011 0.000 2.189 265 R HA -0.017 4.322 4.340 -0.001 0.000 0.223 265 R C 2.278 178.583 176.300 0.008 0.000 1.092 265 R CA 1.392 57.496 56.100 0.006 0.000 0.989 265 R CB -0.413 29.886 30.300 -0.001 0.000 0.876 265 R HN 0.781 nan 8.270 nan 0.000 0.457 266 S N -1.019 114.690 115.700 0.015 0.000 2.605 266 S HA 0.174 4.644 4.470 -0.001 0.000 0.217 266 S C 1.280 175.893 174.600 0.022 0.000 0.958 266 S CA 0.194 58.407 58.200 0.022 0.000 0.919 266 S CB 0.834 64.055 63.200 0.035 0.000 0.780 266 S HN 0.454 nan 8.310 nan 0.000 0.507 267 G N 1.418 110.229 108.800 0.018 0.000 2.179 267 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.260 267 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.260 267 G C 0.040 174.952 174.900 0.019 0.000 0.977 267 G CA -0.115 44.996 45.100 0.017 0.000 0.641 267 G HN 0.606 nan 8.290 nan 0.000 0.533 268 R N 1.026 121.538 120.500 0.021 0.000 2.297 268 R HA 0.450 4.789 4.340 -0.001 0.000 0.308 268 R C -0.809 175.501 176.300 0.017 0.000 1.029 268 R CA -0.690 55.422 56.100 0.019 0.000 0.929 268 R CB 0.916 31.230 30.300 0.023 0.000 1.046 268 R HN 0.170 nan 8.270 nan 0.000 0.461 269 D N 2.177 122.585 120.400 0.013 0.000 2.210 269 D HA 0.191 4.830 4.640 -0.001 0.000 0.249 269 D C -0.435 175.873 176.300 0.013 0.000 1.078 269 D CA -0.215 53.793 54.000 0.013 0.000 0.875 269 D CB 2.199 43.005 40.800 0.009 0.000 1.175 269 D HN 0.068 nan 8.370 nan 0.000 0.440 270 V N 4.286 124.210 119.914 0.017 0.000 2.384 270 V HA 0.210 4.329 4.120 -0.001 0.000 0.287 270 V C -1.242 174.865 176.094 0.021 0.000 1.020 270 V CA -1.046 61.265 62.300 0.018 0.000 0.850 270 V CB 1.885 33.719 31.823 0.018 0.000 0.987 270 V HN 0.501 nan 8.190 nan 0.000 0.436 271 P HA 0.126 nan 4.420 nan 0.000 0.257 271 P C 1.301 178.615 177.300 0.024 0.000 1.241 271 P CA 0.554 63.671 63.100 0.029 0.000 0.816 271 P CB 0.667 32.392 31.700 0.042 0.000 1.150 272 A N 1.418 124.244 122.820 0.009 0.000 1.954 272 A HA -0.243 4.076 4.320 -0.001 0.000 0.222 272 A C 1.929 179.494 177.584 -0.031 0.000 1.199 272 A CA 2.445 54.476 52.037 -0.010 0.000 0.657 272 A CB -0.907 18.088 19.000 -0.009 0.000 0.823 272 A HN 0.168 nan 8.150 nan 0.000 0.463 273 D N -1.985 118.406 120.400 -0.015 0.000 2.525 273 D HA 0.306 4.946 4.640 -0.001 0.000 0.248 273 D C 0.428 176.732 176.300 0.007 0.000 1.000 273 D CA 0.568 54.552 54.000 -0.026 0.000 0.923 273 D CB 0.405 41.198 40.800 -0.010 0.000 1.101 273 D HN 0.416 nan 8.370 nan 0.000 0.493 274 I N 0.502 121.086 120.570 0.023 0.000 2.656 274 I HA 0.157 4.327 4.170 -0.001 0.000 0.292 274 I C -0.612 175.512 176.117 0.012 0.000 1.144 274 I CA -0.450 60.868 61.300 0.031 0.000 1.038 274 I CB 2.656 40.667 38.000 0.018 0.000 1.244 274 I HN -0.309 nan 8.210 nan 0.000 0.420 275 S N 3.848 119.527 115.700 -0.034 0.000 2.541 275 S HA 0.682 5.152 4.470 -0.001 0.000 0.283 275 S C -0.461 174.090 174.600 -0.082 0.000 1.196 275 S CA -0.551 57.602 58.200 -0.078 0.000 1.062 275 S CB 1.831 64.904 63.200 -0.212 0.000 1.009 275 S HN 0.303 nan 8.310 nan 0.000 0.502 276 V N 3.306 123.199 119.914 -0.036 0.000 2.638 276 V HA 0.542 4.662 4.120 -0.001 0.000 0.306 276 V C -0.743 175.351 176.094 -0.000 0.000 1.052 276 V CA -0.650 61.639 62.300 -0.019 0.000 0.885 276 V CB 1.980 33.800 31.823 -0.004 0.000 0.999 276 V HN 0.643 nan 8.190 nan 0.000 0.424 277 V N 3.298 123.217 119.914 0.008 0.000 2.540 277 V HA 0.843 4.963 4.120 -0.001 0.000 0.302 277 V C 0.651 176.758 176.094 0.023 0.000 1.035 277 V CA 0.005 62.316 62.300 0.019 0.000 0.873 277 V CB 1.753 33.600 31.823 0.041 0.000 0.992 277 V HN 0.981 nan 8.190 nan 0.000 0.428 278 G N 2.176 110.976 108.800 0.000 0.000 2.702 278 G HA2 0.629 4.589 3.960 -0.001 0.000 0.254 278 G HA3 0.629 4.589 3.960 -0.001 0.000 0.254 278 G C -1.821 173.087 174.900 0.013 0.000 1.380 278 G CA -0.495 44.611 45.100 0.010 0.000 1.042 278 G HN 0.558 nan 8.290 nan 0.000 0.557 279 Y N -1.052 119.156 120.300 -0.154 0.000 2.436 279 Y HA 0.401 4.950 4.550 -0.001 0.000 0.327 279 Y C -0.283 175.443 175.900 -0.290 0.000 1.138 279 Y CA -0.299 57.662 58.100 -0.232 0.000 1.042 279 Y CB 2.105 40.373 38.460 -0.320 0.000 1.302 279 Y HN 0.659 nan 8.280 nan 0.000 0.439 280 D N 1.579 121.838 120.400 -0.236 0.000 1.616 280 D HA -0.176 4.463 4.640 -0.001 0.000 0.233 280 D C -0.198 176.028 176.300 -0.122 0.000 0.929 280 D CA 1.325 55.160 54.000 -0.275 0.000 1.134 280 D CB -1.000 39.642 40.800 -0.263 0.000 1.434 280 D HN 0.688 nan 8.370 nan 0.000 0.733 281 D N 0.622 120.961 120.400 -0.101 0.000 2.697 281 D HA -0.153 4.487 4.640 -0.001 0.000 0.238 281 D C 0.025 176.338 176.300 0.021 0.000 1.152 281 D CA 1.265 55.238 54.000 -0.045 0.000 0.666 281 D CB -0.739 40.035 40.800 -0.043 0.000 1.037 281 D HN 0.481 nan 8.370 nan 0.000 0.423 282 S N -0.316 115.403 115.700 0.033 0.000 2.671 282 S HA 0.435 4.904 4.470 -0.001 0.000 0.272 282 S C 1.759 176.382 174.600 0.038 0.000 1.174 282 S CA -0.034 58.211 58.200 0.075 0.000 1.004 282 S CB 1.315 64.571 63.200 0.094 0.000 1.077 282 S HN 0.466 nan 8.310 nan 0.000 0.553 283 R N -0.114 120.412 120.500 0.043 0.000 2.159 283 R HA -0.022 4.317 4.340 -0.001 0.000 0.237 283 R C 1.826 178.125 176.300 -0.001 0.000 1.131 283 R CA 1.471 57.582 56.100 0.019 0.000 0.982 283 R CB -1.079 29.237 30.300 0.026 0.000 0.868 283 R HN 0.634 nan 8.270 nan 0.000 0.453 284 L N 0.797 122.023 121.223 0.005 0.000 2.093 284 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 284 L C 2.850 179.699 176.870 -0.035 0.000 1.085 284 L CA 1.225 56.058 54.840 -0.012 0.000 0.755 284 L CB -0.531 41.530 42.059 0.003 0.000 0.904 284 L HN 0.369 nan 8.230 nan 0.000 0.435 285 A N 1.082 123.885 122.820 -0.028 0.000 2.014 285 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 285 A C 2.231 179.785 177.584 -0.051 0.000 1.163 285 A CA 1.334 53.347 52.037 -0.039 0.000 0.652 285 A CB -0.427 18.550 19.000 -0.038 0.000 0.808 285 A HN 0.555 nan 8.150 nan 0.000 0.449 286 R N -0.505 119.967 120.500 -0.046 0.000 2.317 286 R HA 0.347 4.687 4.340 -0.001 0.000 0.208 286 R C -0.137 176.119 176.300 -0.074 0.000 0.914 286 R CA -0.255 55.816 56.100 -0.049 0.000 1.060 286 R CB -0.598 29.684 30.300 -0.031 0.000 1.015 286 R HN 0.350 nan 8.270 nan 0.000 0.498 287 I N 3.400 123.903 120.570 -0.112 0.000 2.742 287 I HA -0.023 4.147 4.170 -0.001 0.000 0.287 287 I C -1.364 174.617 176.117 -0.226 0.000 1.186 287 I CA -1.523 59.663 61.300 -0.191 0.000 1.417 287 I CB 0.857 38.676 38.000 -0.302 0.000 1.377 287 I HN -0.040 nan 8.210 nan 0.000 0.556 288 P HA -0.234 nan 4.420 nan 0.000 0.218 288 P C 0.831 178.105 177.300 -0.044 0.000 1.154 288 P CA 1.832 64.893 63.100 -0.065 0.000 0.872 288 P CB -0.062 31.643 31.700 0.009 0.000 0.790 289 H N -3.654 115.419 119.070 0.004 0.000 2.539 289 H HA 0.247 4.802 4.556 -0.001 0.000 0.269 289 H C 1.081 176.412 175.328 0.005 0.000 0.980 289 H CA -0.029 56.022 56.048 0.005 0.000 1.152 289 H CB -0.719 29.046 29.762 0.005 0.000 1.407 289 H HN -0.033 nan 8.280 nan 0.000 0.564 290 V N -0.639 119.158 119.914 -0.195 0.000 2.806 290 V HA -0.031 4.089 4.120 -0.001 0.000 0.239 290 V C 0.747 176.812 176.094 -0.048 0.000 1.113 290 V CA 0.178 62.422 62.300 -0.093 0.000 1.137 290 V CB -0.110 31.623 31.823 -0.150 0.000 0.865 290 V HN 0.338 nan 8.190 nan 0.000 0.482 294 T N 1.638 116.127 114.554 -0.109 0.000 2.693 294 T HA 0.682 5.032 4.350 -0.001 0.000 0.304 294 T C -1.740 172.820 174.700 -0.234 0.000 1.471 294 T CA -0.660 61.352 62.100 -0.146 0.000 0.993 294 T CB 1.017 69.812 68.868 -0.122 0.000 1.554 294 T HN 0.446 nan 8.240 nan 0.000 0.496 295 I N 2.927 123.253 120.570 -0.407 0.000 2.354 295 I HA 0.450 4.619 4.170 -0.001 0.000 0.292 295 I C 0.501 176.306 176.117 -0.520 0.000 0.989 295 I CA -0.475 60.480 61.300 -0.575 0.000 1.188 295 I CB 1.308 38.624 38.000 -1.139 0.000 1.342 295 I HN 0.622 nan 8.210 nan 0.000 0.457 296 S N 5.222 120.750 115.700 -0.287 0.000 2.508 296 S HA 0.305 4.774 4.470 -0.001 0.000 0.284 296 S C 0.567 175.075 174.600 -0.152 0.000 1.192 296 S CA -0.386 57.729 58.200 -0.142 0.000 1.070 296 S CB 0.974 64.192 63.200 0.031 0.000 1.004 296 S HN 0.610 nan 8.310 nan 0.000 0.493 297 Q N 1.708 121.468 119.800 -0.067 0.000 2.282 297 Q HA 0.132 4.472 4.340 -0.001 0.000 0.206 297 Q C -0.779 175.285 176.000 0.107 0.000 0.878 297 Q CA -0.079 55.724 55.803 -0.001 0.000 0.944 297 Q CB 0.113 28.897 28.738 0.076 0.000 1.100 297 Q HN 0.872 nan 8.270 nan 0.000 0.509 298 D N 0.184 120.678 120.400 0.156 0.000 2.990 298 D HA -0.186 4.453 4.640 -0.001 0.000 0.245 298 D C 0.627 177.038 176.300 0.185 0.000 1.120 298 D CA 0.629 54.757 54.000 0.212 0.000 0.838 298 D CB -0.805 40.180 40.800 0.308 0.000 1.000 298 D HN 0.366 nan 8.370 nan 0.000 0.420 299 A N 1.386 124.315 122.820 0.181 0.000 1.948 299 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 299 A C 2.311 179.910 177.584 0.026 0.000 1.177 299 A CA 2.394 54.503 52.037 0.119 0.000 0.636 299 A CB -0.357 18.703 19.000 0.100 0.000 0.815 299 A HN 0.559 nan 8.150 nan 0.000 0.449 300 T N -0.352 114.196 114.554 -0.010 0.000 2.674 300 T HA -0.060 4.289 4.350 -0.001 0.000 0.265 300 T C 1.141 175.766 174.700 -0.125 0.000 1.039 300 T CA 1.152 63.186 62.100 -0.110 0.000 1.150 300 T CB -0.407 68.336 68.868 -0.210 0.000 0.864 300 T HN 0.593 nan 8.240 nan 0.000 0.427 304 E N 0.856 121.051 120.200 -0.008 0.000 2.077 304 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 304 E C 1.999 178.606 176.600 0.012 0.000 0.989 304 E CA 1.454 57.858 56.400 0.007 0.000 0.800 304 E CB -0.137 29.589 29.700 0.044 0.000 0.746 304 E HN 0.655 nan 8.360 nan 0.000 0.452 305 A N 1.088 123.927 122.820 0.032 0.000 1.930 305 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 305 A C 2.359 179.935 177.584 -0.013 0.000 1.175 305 A CA 1.578 53.626 52.037 0.018 0.000 0.627 305 A CB -0.645 18.376 19.000 0.034 0.000 0.815 305 A HN 0.405 nan 8.150 nan 0.000 0.443 306 A N -0.476 122.328 122.820 -0.026 0.000 1.877 306 A HA -0.021 4.299 4.320 -0.001 0.000 0.216 306 A C 2.238 179.776 177.584 -0.077 0.000 1.186 306 A CA 1.850 53.855 52.037 -0.053 0.000 0.620 306 A CB -0.996 17.962 19.000 -0.070 0.000 0.822 306 A HN 0.376 nan 8.150 nan 0.000 0.443 307 V N 0.657 120.519 119.914 -0.086 0.000 2.295 307 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 307 V C 2.159 178.180 176.094 -0.122 0.000 1.049 307 V CA 2.327 64.555 62.300 -0.120 0.000 1.024 307 V CB -0.788 30.971 31.823 -0.107 0.000 0.648 307 V HN 0.504 nan 8.190 nan 0.000 0.447 308 D N 0.470 120.826 120.400 -0.074 0.000 2.144 308 D HA -0.091 4.548 4.640 -0.001 0.000 0.200 308 D C 2.191 178.454 176.300 -0.060 0.000 0.978 308 D CA 1.519 55.483 54.000 -0.060 0.000 0.833 308 D CB -0.503 40.283 40.800 -0.024 0.000 0.961 308 D HN 0.476 nan 8.370 nan 0.000 0.470 309 G N 0.870 109.638 108.800 -0.053 0.000 2.418 309 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 309 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 309 G C 1.716 176.579 174.900 -0.062 0.000 1.158 309 G CA 1.173 46.246 45.100 -0.045 0.000 0.771 309 G HN 0.387 nan 8.290 nan 0.000 0.545 310 A N 0.241 123.006 122.820 -0.091 0.000 1.898 310 A HA 0.147 4.467 4.320 -0.001 0.000 0.216 310 A C 2.304 179.811 177.584 -0.129 0.000 1.181 310 A CA 1.238 53.210 52.037 -0.109 0.000 0.620 310 A CB -0.357 18.559 19.000 -0.140 0.000 0.819 310 A HN 0.281 nan 8.150 nan 0.000 0.442 311 L N -0.466 120.654 121.223 -0.172 0.000 2.201 311 L HA -0.064 4.276 4.340 -0.001 0.000 0.212 311 L C 2.845 179.672 176.870 -0.071 0.000 1.105 311 L CA 1.639 56.375 54.840 -0.173 0.000 0.775 311 L CB -0.783 41.151 42.059 -0.209 0.000 0.913 311 L HN 0.402 nan 8.230 nan 0.000 0.440 312 A N -1.513 121.274 122.820 -0.055 0.000 1.929 312 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 312 A C 2.228 179.800 177.584 -0.020 0.000 1.176 312 A CA 1.061 53.082 52.037 -0.026 0.000 0.628 312 A CB -0.331 18.656 19.000 -0.022 0.000 0.816 312 A HN 0.469 nan 8.150 nan 0.000 0.444 313 Q N -0.549 119.234 119.800 -0.028 0.000 2.167 313 Q HA -0.022 4.318 4.340 -0.001 0.000 0.202 313 Q C 1.899 177.891 176.000 -0.012 0.000 0.970 313 Q CA 1.149 56.941 55.803 -0.018 0.000 0.855 313 Q CB -0.225 28.499 28.738 -0.022 0.000 0.911 313 Q HN 0.731 nan 8.270 nan 0.000 0.438 314 I N 0.092 120.650 120.570 -0.019 0.000 2.394 314 I HA -0.214 3.956 4.170 -0.001 0.000 0.251 314 I C 1.851 177.977 176.117 0.014 0.000 1.136 314 I CA 0.799 62.099 61.300 -0.001 0.000 1.425 314 I CB -0.050 37.950 38.000 -0.001 0.000 1.079 314 I HN 0.049 nan 8.210 nan 0.000 0.425 315 S N 0.021 115.728 115.700 0.011 0.000 2.515 315 S HA 0.075 4.544 4.470 -0.001 0.000 0.231 315 S C 1.595 176.202 174.600 0.012 0.000 0.987 315 S CA 0.942 59.153 58.200 0.018 0.000 0.936 315 S CB 0.335 63.545 63.200 0.017 0.000 0.766 315 S HN 0.734 nan 8.310 nan 0.000 0.528 316 G N 1.119 109.923 108.800 0.007 0.000 2.255 316 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.196 316 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.196 316 G C -0.387 174.515 174.900 0.004 0.000 0.998 316 G CA -0.299 44.805 45.100 0.007 0.000 0.656 316 G HN 0.413 nan 8.290 nan 0.000 0.490 317 D N 1.490 121.891 120.400 0.002 0.000 2.364 317 D HA 0.307 4.947 4.640 -0.001 0.000 0.236 317 D C 0.881 177.180 176.300 -0.000 0.000 1.221 317 D CA 0.377 54.377 54.000 0.000 0.000 0.891 317 D CB 0.518 41.317 40.800 -0.002 0.000 1.190 317 D HN 0.413 nan 8.370 nan 0.000 0.449 318 K N 0.352 120.752 120.400 0.000 0.000 2.295 318 K HA 0.415 4.735 4.320 -0.001 0.000 0.270 318 K C -0.026 176.574 176.600 -0.001 0.000 1.011 318 K CA -0.550 55.738 56.287 0.001 0.000 0.953 318 K CB 0.735 33.236 32.500 0.002 0.000 0.956 318 K HN 0.405 nan 8.250 nan 0.000 0.477 319 A N 2.270 125.090 122.820 0.000 0.000 2.462 319 A HA 0.287 4.606 4.320 -0.001 0.000 0.243 319 A C -0.124 177.461 177.584 0.001 0.000 1.076 319 A CA -0.351 51.686 52.037 -0.001 0.000 0.773 319 A CB 0.263 19.264 19.000 0.002 0.000 1.010 319 A HN 0.420 nan 8.150 nan 0.000 0.493 320 V N 1.726 121.639 119.914 -0.001 0.000 2.914 320 V HA 0.369 4.489 4.120 -0.001 0.000 0.314 320 V C -0.668 175.429 176.094 0.004 0.000 1.084 320 V CA -0.595 61.705 62.300 0.001 0.000 0.963 320 V CB 2.205 34.028 31.823 -0.000 0.000 1.025 320 V HN 0.963 nan 8.190 nan 0.000 0.432 321 D N 2.486 122.890 120.400 0.006 0.000 2.485 321 D HA 0.423 5.062 4.640 -0.001 0.000 0.229 321 D C -0.838 175.468 176.300 0.010 0.000 1.101 321 D CA -0.242 53.764 54.000 0.010 0.000 0.906 321 D CB 0.964 41.772 40.800 0.013 0.000 1.019 321 D HN 0.375 nan 8.370 nan 0.000 0.516 322 L N 4.719 125.949 121.223 0.010 0.000 2.276 322 L HA 0.490 4.830 4.340 -0.001 0.000 0.286 322 L C -1.236 175.644 176.870 0.016 0.000 1.061 322 L CA -0.491 54.356 54.840 0.011 0.000 0.807 322 L CB 1.417 43.481 42.059 0.008 0.000 1.177 322 L HN 0.179 nan 8.230 nan 0.000 0.429 323 V N 6.743 126.666 119.914 0.014 0.000 2.384 323 V HA 0.430 4.550 4.120 -0.001 0.000 0.287 323 V C 0.118 176.219 176.094 0.011 0.000 1.020 323 V CA -0.599 61.711 62.300 0.017 0.000 0.850 323 V CB 1.368 33.200 31.823 0.015 0.000 0.987 323 V HN 0.612 nan 8.190 nan 0.000 0.436 324 L N 3.815 125.047 121.223 0.015 0.000 2.334 324 L HA 0.780 5.119 4.340 -0.001 0.000 0.275 324 L C 0.585 177.437 176.870 -0.029 0.000 1.036 324 L CA -0.613 54.229 54.840 0.002 0.000 0.807 324 L CB 1.649 43.723 42.059 0.026 0.000 1.231 324 L HN 0.709 nan 8.230 nan 0.000 0.438 325 A N 4.195 126.979 122.820 -0.060 0.000 2.366 325 A HA 0.645 4.965 4.320 -0.001 0.000 0.272 325 A C -2.262 175.126 177.584 -0.326 0.000 1.135 325 A CA -1.099 50.866 52.037 -0.120 0.000 0.804 325 A CB -0.126 18.831 19.000 -0.072 0.000 1.064 325 A HN 0.462 nan 8.150 nan 0.000 0.499 326 P HA 0.578 nan 4.420 nan 0.000 0.281 326 P C -1.192 175.716 177.300 -0.654 0.000 1.281 326 P CA -0.216 62.588 63.100 -0.493 0.000 0.811 326 P CB 0.948 32.507 31.700 -0.235 0.000 1.154 327 H N -1.273 117.743 119.070 -0.090 0.000 2.851 327 H HA 0.488 5.044 4.556 -0.001 0.000 0.372 327 H C -0.649 174.597 175.328 -0.137 0.000 1.158 327 H CA -1.034 54.962 56.048 -0.087 0.000 1.159 327 H CB 1.005 30.732 29.762 -0.058 0.000 1.757 327 H HN 0.206 nan 8.280 nan 0.000 0.546 328 L N 2.181 123.398 121.223 -0.010 0.000 2.367 328 L HA 0.382 4.721 4.340 -0.001 0.000 0.275 328 L C -0.965 175.843 176.870 -0.102 0.000 1.129 328 L CA -0.191 54.584 54.840 -0.107 0.000 0.839 328 L CB 0.592 42.568 42.059 -0.137 0.000 1.133 328 L HN 0.541 nan 8.230 nan 0.000 0.453 329 V N 6.353 126.187 119.914 -0.134 0.000 2.326 329 V HA 0.466 4.585 4.120 -0.001 0.000 0.281 329 V C 0.069 176.084 176.094 -0.131 0.000 1.015 329 V CA -0.629 61.606 62.300 -0.108 0.000 0.823 329 V CB 0.910 32.683 31.823 -0.083 0.000 1.009 329 V HN 0.697 nan 8.190 nan 0.000 0.436 330 R N 4.528 124.947 120.500 -0.134 0.000 2.234 330 R HA 0.585 4.924 4.340 -0.001 0.000 0.324 330 R C 0.270 176.536 176.300 -0.057 0.000 1.054 330 R CA -0.345 55.679 56.100 -0.126 0.000 0.912 330 R CB 1.614 31.829 30.300 -0.142 0.000 1.030 330 R HN 0.643 nan 8.270 nan 0.000 0.455 331 R N 1.362 121.841 120.500 -0.035 0.000 2.228 331 R HA 0.423 4.762 4.340 -0.001 0.000 0.117 331 R C 0.482 176.786 176.300 0.007 0.000 1.672 331 R CA -0.155 55.935 56.100 -0.016 0.000 1.446 331 R CB 0.077 30.363 30.300 -0.024 0.000 1.215 331 R HN 0.536 nan 8.270 nan 0.000 0.451 332 A N 0.525 123.352 122.820 0.010 0.000 2.585 332 A HA 0.105 4.424 4.320 -0.001 0.000 0.266 332 A C 0.884 178.486 177.584 0.029 0.000 1.178 332 A CA -0.047 52.003 52.037 0.023 0.000 0.966 332 A CB 0.163 19.174 19.000 0.018 0.000 1.170 332 A HN 0.598 nan 8.150 nan 0.000 0.558 333 T N -1.456 113.115 114.554 0.028 0.000 3.107 333 T HA 0.214 4.563 4.350 -0.001 0.000 0.249 333 T C 0.749 175.471 174.700 0.037 0.000 1.096 333 T CA 0.791 62.907 62.100 0.027 0.000 1.012 333 T CB -0.612 68.264 68.868 0.015 0.000 0.977 333 T HN 0.552 nan 8.240 nan 0.000 0.527 334 T N -1.869 112.726 114.554 0.070 0.000 2.907 334 T HA 0.799 5.149 4.350 -0.001 0.000 0.292 334 T C -0.124 174.627 174.700 0.086 0.000 1.043 334 T CA -0.424 61.724 62.100 0.080 0.000 1.003 334 T CB 2.155 71.131 68.868 0.180 0.000 1.084 334 T HN 0.497 nan 8.240 nan 0.000 0.483 335 G N 0.793 109.646 108.800 0.087 0.000 2.489 335 G HA2 0.613 4.572 3.960 -0.001 0.000 0.305 335 G HA3 0.613 4.572 3.960 -0.001 0.000 0.305 335 G C -3.370 171.586 174.900 0.093 0.000 1.311 335 G CA -1.127 44.017 45.100 0.073 0.000 0.813 335 G HN 0.687 nan 8.290 nan 0.000 0.480 336 P HA 0.213 nan 4.420 nan 0.000 0.264 336 P C 0.473 177.677 177.300 -0.159 0.000 1.179 336 P CA -0.136 62.918 63.100 -0.077 0.000 0.763 336 P CB 0.895 32.561 31.700 -0.058 0.000 0.806 337 V N 3.498 123.156 119.914 -0.425 0.000 2.843 337 V HA 0.312 4.432 4.120 -0.001 0.000 0.305 337 V C 0.437 176.389 176.094 -0.238 0.000 1.065 337 V CA -0.127 61.842 62.300 -0.551 0.000 1.116 337 V CB 0.365 31.764 31.823 -0.706 0.000 0.968 337 V HN 0.734 nan 8.190 nan 0.000 0.487 338 A N 6.079 128.776 122.820 -0.205 0.000 2.386 338 A HA 0.525 4.845 4.320 -0.001 0.000 0.246 338 A C 0.399 177.828 177.584 -0.258 0.000 1.089 338 A CA 0.404 52.265 52.037 -0.295 0.000 0.790 338 A CB -0.220 18.493 19.000 -0.479 0.000 1.042 338 A HN 1.536 nan 8.150 nan 0.000 0.497 339 H N 0.000 119.056 119.070 -0.024 0.000 2.539 339 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 339 H CA 0.000 56.035 56.048 -0.021 0.000 1.023 339 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 339 H HN 0.000 nan 8.280 nan 0.000 0.496