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 3pnw_1_S DATA FIRST_RESID 2 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSVS SAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASSLYSGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ HGPFYWLFTF DATA SEQUENCE GQGTKVEIKR TVAAPSVFIF PPSDSQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNRG 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.287 176.300 -0.022 0.000 2.045 2 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 2 D CB 0.000 40.779 40.800 -0.036 0.000 0.688 3 I N 1.105 121.663 120.570 -0.020 0.000 2.395 3 I HA 0.630 4.800 4.170 -0.000 0.000 0.289 3 I C 1.011 177.130 176.117 0.004 0.000 1.023 3 I CA -0.407 60.893 61.300 -0.000 0.000 1.350 3 I CB 1.653 39.647 38.000 -0.010 0.000 1.409 3 I HN 0.677 nan 8.210 nan 0.000 0.507 4 Q N 5.957 125.767 119.800 0.017 0.000 2.266 4 Q HA 0.780 5.119 4.340 -0.000 0.000 0.261 4 Q C -0.947 175.070 176.000 0.030 0.000 0.985 4 Q CA -0.904 54.915 55.803 0.027 0.000 0.873 4 Q CB 2.226 30.984 28.738 0.033 0.000 1.306 4 Q HN 0.654 nan 8.270 nan 0.000 0.447 5 M N 1.254 120.877 119.600 0.038 0.000 2.151 5 M HA 0.481 4.961 4.480 -0.000 0.000 0.290 5 M C -1.207 175.134 176.300 0.069 0.000 0.965 5 M CA -0.052 55.273 55.300 0.041 0.000 0.930 5 M CB 2.325 34.932 32.600 0.011 0.000 1.560 5 M HN 0.536 nan 8.290 nan 0.000 0.438 6 T N 4.424 119.026 114.554 0.080 0.000 2.781 6 T HA 0.338 4.688 4.350 -0.000 0.000 0.305 6 T C -0.657 174.115 174.700 0.119 0.000 1.001 6 T CA -0.349 61.807 62.100 0.094 0.000 0.950 6 T CB 0.472 69.391 68.868 0.084 0.000 0.955 6 T HN 0.697 nan 8.240 nan 0.000 0.471 7 Q N 2.855 122.735 119.800 0.132 0.000 2.241 7 Q HA 0.562 4.902 4.340 -0.000 0.000 0.254 7 Q C -0.665 175.428 176.000 0.155 0.000 0.917 7 Q CA -0.570 55.337 55.803 0.174 0.000 0.919 7 Q CB 0.682 29.535 28.738 0.191 0.000 1.237 7 Q HN 0.745 nan 8.270 nan 0.000 0.434 8 S N 3.619 119.418 115.700 0.166 0.000 2.546 8 S HA 0.701 5.171 4.470 -0.000 0.000 0.274 8 S C -2.805 171.860 174.600 0.107 0.000 1.121 8 S CA -1.387 56.885 58.200 0.120 0.000 0.887 8 S CB 1.857 65.114 63.200 0.095 0.000 1.094 8 S HN 0.532 nan 8.310 nan 0.000 0.474 9 P HA 0.274 nan 4.420 nan 0.000 0.277 9 P C 0.881 178.232 177.300 0.085 0.000 1.271 9 P CA -0.530 62.614 63.100 0.074 0.000 0.795 9 P CB 0.753 32.487 31.700 0.057 0.000 1.101 10 S N -1.098 114.649 115.700 0.078 0.000 2.414 10 S HA 0.022 4.492 4.470 -0.000 0.000 0.227 10 S C 0.984 175.630 174.600 0.076 0.000 1.022 10 S CA 0.613 58.860 58.200 0.079 0.000 0.958 10 S CB -0.516 62.728 63.200 0.073 0.000 0.797 10 S HN 0.650 nan 8.310 nan 0.000 0.493 11 S N -0.035 115.710 115.700 0.076 0.000 2.548 11 S HA 0.748 5.218 4.470 -0.000 0.000 0.286 11 S C -1.541 173.111 174.600 0.086 0.000 1.098 11 S CA -0.790 57.462 58.200 0.085 0.000 0.930 11 S CB 1.699 64.947 63.200 0.080 0.000 1.070 11 S HN 0.537 nan 8.310 nan 0.000 0.480 12 L N 2.554 123.841 121.223 0.106 0.000 2.526 12 L HA 0.676 5.016 4.340 -0.000 0.000 0.263 12 L C -1.204 175.756 176.870 0.150 0.000 0.943 12 L CA 0.068 54.970 54.840 0.103 0.000 0.859 12 L CB 2.087 44.188 42.059 0.070 0.000 1.313 12 L HN 0.656 nan 8.230 nan 0.000 0.406 13 S N 3.371 119.161 115.700 0.151 0.000 2.520 13 S HA 0.938 5.408 4.470 -0.000 0.000 0.324 13 S C -0.360 174.343 174.600 0.171 0.000 1.069 13 S CA -0.012 58.304 58.200 0.193 0.000 1.121 13 S CB 1.015 64.339 63.200 0.207 0.000 0.971 13 S HN 0.920 nan 8.310 nan 0.000 0.463 14 A N 2.764 125.725 122.820 0.234 0.000 2.435 14 A HA 0.930 5.250 4.320 -0.000 0.000 0.296 14 A C -0.151 177.591 177.584 0.262 0.000 1.147 14 A CA -0.784 51.375 52.037 0.204 0.000 0.775 14 A CB 1.311 20.396 19.000 0.143 0.000 1.340 14 A HN 0.750 nan 8.150 nan 0.000 0.427 15 S N -0.699 115.111 115.700 0.183 0.000 2.664 15 S HA 0.681 5.151 4.470 -0.000 0.000 0.304 15 S C -0.270 174.463 174.600 0.222 0.000 1.099 15 S CA -0.690 57.605 58.200 0.158 0.000 1.003 15 S CB 1.084 64.313 63.200 0.048 0.000 1.092 15 S HN 0.916 nan 8.310 nan 0.000 0.525 16 V N 1.725 121.758 119.914 0.198 0.000 2.673 16 V HA 0.446 4.566 4.120 -0.000 0.000 0.303 16 V C 1.645 177.776 176.094 0.062 0.000 1.046 16 V CA 1.642 64.041 62.300 0.167 0.000 1.126 16 V CB -0.002 31.899 31.823 0.130 0.000 0.934 16 V HN 1.588 nan 8.190 nan 0.000 0.487 17 G N 3.657 112.468 108.800 0.019 0.000 2.195 17 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.246 17 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.246 17 G C -0.048 174.829 174.900 -0.039 0.000 0.984 17 G CA 0.087 45.176 45.100 -0.018 0.000 0.633 17 G HN 0.682 nan 8.290 nan 0.000 0.525 18 D N 0.080 120.459 120.400 -0.036 0.000 2.372 18 D HA 0.466 5.105 4.640 -0.000 0.000 0.243 18 D C 0.785 177.020 176.300 -0.109 0.000 1.121 18 D CA -0.175 53.793 54.000 -0.054 0.000 0.898 18 D CB 0.619 41.403 40.800 -0.027 0.000 1.202 18 D HN 0.350 nan 8.370 nan 0.000 0.428 19 R N 1.577 122.016 120.500 -0.102 0.000 2.196 19 R HA 0.406 4.746 4.340 -0.000 0.000 0.340 19 R C -1.289 174.928 176.300 -0.137 0.000 1.043 19 R CA -0.475 55.546 56.100 -0.131 0.000 0.883 19 R CB 0.349 30.586 30.300 -0.104 0.000 1.078 19 R HN 0.146 nan 8.270 nan 0.000 0.462 20 V N 3.810 123.609 119.914 -0.192 0.000 2.513 20 V HA 0.402 4.522 4.120 -0.000 0.000 0.299 20 V C -0.262 175.704 176.094 -0.213 0.000 1.035 20 V CA -0.479 61.704 62.300 -0.194 0.000 0.889 20 V CB 2.199 33.873 31.823 -0.248 0.000 0.988 20 V HN 0.793 nan 8.190 nan 0.000 0.440 21 T N 6.102 120.556 114.554 -0.166 0.000 2.841 21 T HA 0.648 4.997 4.350 -0.000 0.000 0.285 21 T C -0.537 174.080 174.700 -0.139 0.000 0.991 21 T CA -0.161 61.839 62.100 -0.166 0.000 0.966 21 T CB 0.979 69.781 68.868 -0.111 0.000 0.962 21 T HN 0.372 nan 8.240 nan 0.000 0.438 22 I N 2.707 123.159 120.570 -0.197 0.000 2.433 22 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 22 I C 0.093 176.225 176.117 0.026 0.000 1.001 22 I CA -0.668 60.577 61.300 -0.092 0.000 1.119 22 I CB 2.070 39.987 38.000 -0.138 0.000 1.289 22 I HN 0.483 nan 8.210 nan 0.000 0.438 23 T N 4.398 119.063 114.554 0.185 0.000 2.823 23 T HA 0.398 4.748 4.350 -0.000 0.000 0.279 23 T C -0.828 174.103 174.700 0.384 0.000 0.998 23 T CA -0.352 61.913 62.100 0.275 0.000 0.994 23 T CB 1.254 70.213 68.868 0.153 0.000 0.960 23 T HN 0.507 nan 8.240 nan 0.000 0.448 24 c N 3.070 121.942 118.600 0.452 0.000 2.340 24 c HA 0.604 5.174 4.570 -0.000 0.000 0.323 24 c C 0.320 174.586 174.090 0.293 0.000 1.260 24 c CA -0.879 55.629 56.329 0.298 0.000 1.464 24 c CB 0.436 43.014 42.510 0.113 0.000 2.156 24 c HN 0.854 nan 8.230 nan 0.000 0.476 25 R N 2.551 123.172 120.500 0.201 0.000 2.295 25 R HA 0.651 4.991 4.340 -0.000 0.000 0.324 25 R C -0.274 176.116 176.300 0.151 0.000 0.968 25 R CA -0.134 56.078 56.100 0.186 0.000 0.837 25 R CB 1.028 31.402 30.300 0.123 0.000 1.133 25 R HN 0.866 nan 8.270 nan 0.000 0.450 26 A N 2.631 125.562 122.820 0.185 0.000 2.320 26 A HA 0.166 4.486 4.320 -0.000 0.000 0.287 26 A C 1.202 178.844 177.584 0.097 0.000 1.181 26 A CA -0.143 51.963 52.037 0.116 0.000 0.831 26 A CB 0.952 20.026 19.000 0.124 0.000 1.102 26 A HN 0.989 nan 8.150 nan 0.000 0.513 27 S N 2.304 118.044 115.700 0.068 0.000 2.399 27 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 27 S C 0.601 175.243 174.600 0.069 0.000 1.022 27 S CA 1.274 59.510 58.200 0.061 0.000 0.983 27 S CB -0.249 62.979 63.200 0.047 0.000 0.803 27 S HN 0.751 nan 8.310 nan 0.000 0.480 28 Q N 1.516 121.360 119.800 0.074 0.000 2.357 28 Q HA 0.666 5.006 4.340 -0.000 0.000 0.266 28 Q C -0.409 175.648 176.000 0.095 0.000 1.021 28 Q CA -0.148 55.714 55.803 0.099 0.000 0.784 28 Q CB 1.708 30.520 28.738 0.124 0.000 1.243 28 Q HN 0.540 nan 8.270 nan 0.000 0.465 29 S N 1.645 117.416 115.700 0.118 0.000 2.585 29 S HA 0.551 5.021 4.470 -0.000 0.000 0.273 29 S C 0.329 174.988 174.600 0.098 0.000 1.339 29 S CA -0.421 57.873 58.200 0.155 0.000 1.028 29 S CB 0.501 63.790 63.200 0.148 0.000 0.906 29 S HN 0.440 nan 8.310 nan 0.000 0.528 30 V N -1.886 118.106 119.914 0.130 0.000 3.046 30 V HA 0.939 5.059 4.120 -0.000 0.000 0.316 30 V C 1.159 177.326 176.094 0.122 0.000 1.104 30 V CA -0.025 62.291 62.300 0.027 0.000 1.006 30 V CB 0.756 32.524 31.823 -0.093 0.000 1.058 30 V HN 1.074 nan 8.190 nan 0.000 0.440 31 S N 1.416 117.135 115.700 0.033 0.000 2.338 31 S HA -0.046 4.424 4.470 -0.000 0.000 0.218 31 S C 1.667 176.337 174.600 0.116 0.000 1.032 31 S CA 2.441 60.674 58.200 0.056 0.000 0.999 31 S CB -0.472 62.727 63.200 -0.001 0.000 0.905 31 S HN 1.726 nan 8.310 nan 0.000 0.439 32 S N -1.772 113.969 115.700 0.069 0.000 2.612 32 S HA 0.571 5.041 4.470 -0.000 0.000 0.278 32 S C 0.936 175.533 174.600 -0.005 0.000 1.082 32 S CA 0.666 58.916 58.200 0.082 0.000 1.185 32 S CB -0.312 62.922 63.200 0.057 0.000 1.077 32 S HN 0.993 nan 8.310 nan 0.000 0.585 33 A N 2.120 124.897 122.820 -0.072 0.000 3.065 33 A HA 0.574 4.894 4.320 -0.000 0.000 0.262 33 A C -0.031 177.427 177.584 -0.209 0.000 1.901 33 A CA -0.004 51.967 52.037 -0.110 0.000 1.475 33 A CB -0.992 17.944 19.000 -0.106 0.000 0.984 33 A HN 0.473 nan 8.150 nan 0.000 0.618 34 V N 0.937 120.705 119.914 -0.243 0.000 2.443 34 V HA 0.638 4.757 4.120 -0.000 0.000 0.293 34 V C 0.353 176.305 176.094 -0.236 0.000 1.021 34 V CA -0.248 61.811 62.300 -0.401 0.000 0.848 34 V CB 1.197 32.526 31.823 -0.823 0.000 0.998 34 V HN 0.760 nan 8.190 nan 0.000 0.424 35 A N 4.310 126.968 122.820 -0.269 0.000 2.330 35 A HA 0.936 5.256 4.320 -0.000 0.000 0.329 35 A C -1.579 175.763 177.584 -0.404 0.000 1.135 35 A CA -0.552 51.345 52.037 -0.234 0.000 0.817 35 A CB 1.098 19.961 19.000 -0.229 0.000 1.269 35 A HN 0.783 nan 8.150 nan 0.000 0.469 36 W N -0.240 120.885 121.300 -0.292 0.000 2.736 36 W HA 0.661 5.321 4.660 -0.000 0.000 0.335 36 W C -1.253 175.055 176.519 -0.352 0.000 1.059 36 W CA 0.082 57.339 57.345 -0.145 0.000 1.226 36 W CB 1.622 31.091 29.460 0.015 0.000 1.416 36 W HN 0.613 nan 8.180 nan 0.000 0.505 37 Y N 0.916 121.470 120.300 0.423 0.000 2.536 37 Y HA 0.401 4.951 4.550 -0.000 0.000 0.347 37 Y C -0.124 175.890 175.900 0.190 0.000 1.000 37 Y CA -1.387 56.864 58.100 0.250 0.000 1.051 37 Y CB 2.145 40.726 38.460 0.202 0.000 1.259 37 Y HN 0.283 nan 8.280 nan 0.000 0.468 38 Q N 2.482 122.367 119.800 0.142 0.000 2.316 38 Q HA 0.427 4.767 4.340 -0.000 0.000 0.264 38 Q C -1.580 174.361 176.000 -0.099 0.000 0.987 38 Q CA -0.817 54.834 55.803 -0.252 0.000 0.852 38 Q CB 1.974 30.525 28.738 -0.313 0.000 1.287 38 Q HN 0.818 nan 8.270 nan 0.000 0.448 39 Q N 3.218 122.928 119.800 -0.149 0.000 2.285 39 Q HA 0.397 4.737 4.340 -0.000 0.000 0.269 39 Q C -1.648 174.320 176.000 -0.054 0.000 1.030 39 Q CA -0.561 55.222 55.803 -0.033 0.000 0.788 39 Q CB 1.810 30.603 28.738 0.092 0.000 1.266 39 Q HN 0.518 nan 8.270 nan 0.000 0.438 40 K N 3.447 123.831 120.400 -0.026 0.000 2.156 40 K HA 0.508 4.828 4.320 -0.000 0.000 0.254 40 K C -2.537 174.069 176.600 0.010 0.000 0.950 40 K CA -2.051 54.234 56.287 -0.003 0.000 0.849 40 K CB 1.369 33.873 32.500 0.007 0.000 1.100 40 K HN 0.393 nan 8.250 nan 0.000 0.434 41 P HA -0.061 nan 4.420 nan 0.000 0.261 41 P C 0.499 177.805 177.300 0.010 0.000 1.183 41 P CA 1.036 64.148 63.100 0.021 0.000 0.761 41 P CB 0.447 32.165 31.700 0.029 0.000 0.785 42 G N 1.676 110.478 108.800 0.003 0.000 2.225 42 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.254 42 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.254 42 G C 0.152 175.044 174.900 -0.013 0.000 0.988 42 G CA -0.025 45.071 45.100 -0.005 0.000 0.625 42 G HN 0.505 nan 8.290 nan 0.000 0.527 43 K N 0.594 120.987 120.400 -0.013 0.000 2.221 43 K HA 0.820 5.140 4.320 -0.000 0.000 0.243 43 K C 0.522 177.101 176.600 -0.035 0.000 0.968 43 K CA -0.028 56.248 56.287 -0.019 0.000 0.846 43 K CB 1.671 34.165 32.500 -0.010 0.000 1.141 43 K HN 0.666 nan 8.250 nan 0.000 0.434 44 A N 2.715 125.508 122.820 -0.045 0.000 2.425 44 A HA 0.386 4.706 4.320 -0.000 0.000 0.242 44 A C -2.082 175.465 177.584 -0.063 0.000 1.077 44 A CA -0.857 51.137 52.037 -0.071 0.000 0.781 44 A CB -0.663 18.295 19.000 -0.071 0.000 1.020 44 A HN 0.358 nan 8.150 nan 0.000 0.494 45 P HA 0.217 nan 4.420 nan 0.000 0.269 45 P C -0.785 176.524 177.300 0.015 0.000 1.215 45 P CA 0.190 63.256 63.100 -0.056 0.000 0.780 45 P CB 0.386 31.961 31.700 -0.209 0.000 0.898 46 K N 1.440 121.898 120.400 0.097 0.000 2.324 46 K HA 0.451 4.771 4.320 -0.000 0.000 0.253 46 K C -0.792 175.914 176.600 0.177 0.000 0.932 46 K CA -1.149 55.199 56.287 0.102 0.000 0.799 46 K CB 1.614 34.142 32.500 0.047 0.000 1.154 46 K HN 0.233 nan 8.250 nan 0.000 0.425 47 L N 4.151 125.403 121.223 0.049 0.000 2.410 47 L HA 0.099 4.439 4.340 -0.000 0.000 0.273 47 L C 0.252 177.064 176.870 -0.096 0.000 1.144 47 L CA 0.484 55.217 54.840 -0.178 0.000 0.863 47 L CB 0.086 41.838 42.059 -0.511 0.000 1.140 47 L HN 0.746 nan 8.230 nan 0.000 0.463 48 L N 5.073 126.253 121.223 -0.072 0.000 2.276 48 L HA 0.258 4.598 4.340 -0.000 0.000 0.194 48 L C 0.133 177.061 176.870 0.097 0.000 1.099 48 L CA 0.137 54.966 54.840 -0.017 0.000 0.800 48 L CB -0.084 41.944 42.059 -0.051 0.000 0.994 48 L HN 0.435 nan 8.230 nan 0.000 0.475 49 I N -0.420 120.216 120.570 0.110 0.000 2.569 49 I HA 0.300 4.470 4.170 -0.000 0.000 0.296 49 I C -0.907 175.293 176.117 0.138 0.000 1.028 49 I CA -0.668 60.713 61.300 0.135 0.000 1.082 49 I CB 1.668 39.776 38.000 0.180 0.000 1.264 49 I HN 0.065 nan 8.210 nan 0.000 0.429 50 Y N 0.928 121.257 120.300 0.048 0.000 2.570 50 Y HA 0.583 5.133 4.550 -0.000 0.000 0.345 50 Y C 0.635 176.561 175.900 0.043 0.000 1.014 50 Y CA -1.667 56.436 58.100 0.006 0.000 1.063 50 Y CB 1.253 39.711 38.460 -0.004 0.000 1.272 50 Y HN 0.584 nan 8.280 nan 0.000 0.477 51 S N 0.704 116.471 115.700 0.112 0.000 3.549 51 S HA -0.095 4.375 4.470 -0.000 0.000 0.366 51 S C 0.985 175.598 174.600 0.022 0.000 1.012 51 S CA 1.549 59.778 58.200 0.048 0.000 1.141 51 S CB -1.856 61.391 63.200 0.078 0.000 0.910 51 S HN 2.216 nan 8.310 nan 0.000 0.471 52 A N -1.100 121.763 122.820 0.072 0.000 2.079 52 A HA -0.339 3.981 4.320 -0.000 0.000 0.230 52 A C 1.729 179.415 177.584 0.170 0.000 0.537 52 A CA 2.344 54.506 52.037 0.208 0.000 1.134 52 A CB -2.304 16.877 19.000 0.302 0.000 1.423 52 A HN 2.057 nan 8.150 nan 0.000 0.706 53 S N -1.904 113.816 115.700 0.033 0.000 2.649 53 S HA 0.539 5.009 4.470 -0.000 0.000 0.246 53 S C 0.388 174.920 174.600 -0.113 0.000 1.057 53 S CA 0.995 59.187 58.200 -0.013 0.000 1.051 53 S CB 0.249 63.445 63.200 -0.005 0.000 1.018 53 S HN 1.089 nan 8.310 nan 0.000 0.569 54 S N 2.496 118.022 115.700 -0.290 0.000 2.475 54 S HA 0.571 5.041 4.470 -0.000 0.000 0.281 54 S C -0.617 173.706 174.600 -0.463 0.000 1.198 54 S CA -0.546 57.358 58.200 -0.495 0.000 1.063 54 S CB 1.157 63.806 63.200 -0.919 0.000 0.972 54 S HN 0.492 nan 8.310 nan 0.000 0.486 55 L N 4.857 125.988 121.223 -0.153 0.000 2.331 55 L HA 0.360 4.700 4.340 -0.000 0.000 0.278 55 L C -0.425 176.593 176.870 0.247 0.000 1.106 55 L CA -0.258 54.609 54.840 0.045 0.000 0.824 55 L CB 0.102 42.197 42.059 0.059 0.000 1.142 55 L HN 0.643 nan 8.230 nan 0.000 0.443 56 Y N 3.805 124.229 120.300 0.208 0.000 2.397 56 Y HA 0.238 4.788 4.550 -0.000 0.000 0.335 56 Y C 0.627 176.604 175.900 0.128 0.000 1.213 56 Y CA -0.284 57.964 58.100 0.246 0.000 1.391 56 Y CB 0.713 39.267 38.460 0.156 0.000 1.293 56 Y HN 0.781 nan 8.280 nan 0.000 0.557 57 S N 3.181 118.526 115.700 -0.592 0.000 2.533 57 S HA 0.418 4.888 4.470 -0.000 0.000 0.282 57 S C 0.998 175.347 174.600 -0.417 0.000 1.304 57 S CA 0.025 57.962 58.200 -0.438 0.000 1.063 57 S CB 0.429 63.385 63.200 -0.406 0.000 0.881 57 S HN 1.725 nan 8.310 nan 0.000 0.493 58 G N 1.512 110.212 108.800 -0.167 0.000 2.195 58 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.246 58 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.246 58 G C -0.017 174.880 174.900 -0.005 0.000 0.984 58 G CA -0.100 44.953 45.100 -0.078 0.000 0.633 58 G HN 1.237 nan 8.290 nan 0.000 0.525 59 V N 2.426 122.348 119.914 0.014 0.000 2.465 59 V HA 0.498 4.618 4.120 -0.000 0.000 0.279 59 V C -1.349 174.819 176.094 0.124 0.000 1.045 59 V CA -1.559 60.778 62.300 0.061 0.000 0.938 59 V CB 1.290 33.148 31.823 0.058 0.000 0.986 59 V HN 0.157 nan 8.190 nan 0.000 0.467 60 P HA 0.205 nan 4.420 nan 0.000 0.267 60 P C 0.809 178.240 177.300 0.218 0.000 1.200 60 P CA 0.150 63.381 63.100 0.219 0.000 0.772 60 P CB 0.576 32.438 31.700 0.271 0.000 0.855 61 S N 2.587 118.351 115.700 0.106 0.000 2.507 61 S HA -0.177 4.293 4.470 -0.000 0.000 0.235 61 S C 1.636 176.247 174.600 0.017 0.000 0.988 61 S CA 0.919 59.156 58.200 0.062 0.000 0.944 61 S CB -0.799 62.417 63.200 0.026 0.000 0.762 61 S HN 0.578 nan 8.310 nan 0.000 0.526 62 R N -0.573 119.913 120.500 -0.024 0.000 2.148 62 R HA 0.089 4.429 4.340 -0.000 0.000 0.227 62 R C -0.397 175.728 176.300 -0.291 0.000 1.103 62 R CA 0.376 56.366 56.100 -0.184 0.000 0.983 62 R CB -0.587 29.543 30.300 -0.283 0.000 0.874 62 R HN 0.358 nan 8.270 nan 0.000 0.451 63 F N 2.112 122.025 119.950 -0.061 0.000 2.427 63 F HA 0.277 4.804 4.527 -0.000 0.000 0.352 63 F C 0.513 176.261 175.800 -0.087 0.000 1.100 63 F CA -0.133 57.815 58.000 -0.086 0.000 1.191 63 F CB 1.501 40.479 39.000 -0.037 0.000 1.128 63 F HN 0.126 nan 8.300 nan 0.000 0.533 64 S N 1.504 117.220 115.700 0.026 0.000 2.550 64 S HA 0.895 5.365 4.470 -0.000 0.000 0.270 64 S C -0.805 173.739 174.600 -0.093 0.000 1.145 64 S CA -0.760 57.425 58.200 -0.025 0.000 0.852 64 S CB 1.679 64.851 63.200 -0.047 0.000 1.119 64 S HN 0.956 nan 8.310 nan 0.000 0.465 65 G N 0.419 109.184 108.800 -0.058 0.000 2.519 65 G HA2 0.802 4.762 3.960 -0.000 0.000 0.307 65 G HA3 0.802 4.762 3.960 -0.000 0.000 0.307 65 G C -0.769 174.145 174.900 0.024 0.000 1.266 65 G CA -0.440 44.635 45.100 -0.042 0.000 0.970 65 G HN 1.735 nan 8.290 nan 0.000 0.481 66 S N -0.078 115.666 115.700 0.073 0.000 2.636 66 S HA 0.721 5.191 4.470 -0.000 0.000 0.268 66 S C -1.129 173.521 174.600 0.083 0.000 1.159 66 S CA -1.069 57.170 58.200 0.065 0.000 0.815 66 S CB 2.154 65.355 63.200 0.000 0.000 1.130 66 S HN 0.830 nan 8.310 nan 0.000 0.471 67 R N -0.111 120.376 120.500 -0.020 0.000 2.562 67 R HA 0.697 5.037 4.340 -0.000 0.000 0.298 67 R C -1.021 175.157 176.300 -0.204 0.000 0.961 67 R CA -0.053 55.910 56.100 -0.228 0.000 0.881 67 R CB 1.609 31.734 30.300 -0.292 0.000 1.159 67 R HN 1.030 nan 8.270 nan 0.000 0.450 68 S N 1.896 117.440 115.700 -0.260 0.000 2.252 68 S HA 0.473 4.943 4.470 -0.000 0.000 0.187 68 S C 0.634 175.118 174.600 -0.193 0.000 1.587 68 S CA -0.058 58.041 58.200 -0.168 0.000 1.215 68 S CB 0.713 63.852 63.200 -0.102 0.000 1.085 68 S HN 1.003 nan 8.310 nan 0.000 0.466 69 G N 2.094 110.779 108.800 -0.192 0.000 2.675 69 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.312 69 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.312 69 G C 1.384 176.141 174.900 -0.238 0.000 1.186 69 G CA 1.785 46.790 45.100 -0.158 0.000 0.965 69 G HN 1.716 nan 8.290 nan 0.000 0.548 70 T N -1.247 113.212 114.554 -0.157 0.000 3.044 70 T HA 0.351 4.701 4.350 -0.000 0.000 0.250 70 T C 0.461 175.092 174.700 -0.115 0.000 1.081 70 T CA 1.108 63.153 62.100 -0.092 0.000 1.040 70 T CB 0.246 69.132 68.868 0.031 0.000 0.962 70 T HN 0.424 nan 8.240 nan 0.000 0.506 71 D N 1.374 121.666 120.400 -0.180 0.000 2.304 71 D HA 0.468 5.108 4.640 -0.000 0.000 0.250 71 D C -1.001 175.137 176.300 -0.271 0.000 1.107 71 D CA -0.200 53.752 54.000 -0.081 0.000 0.885 71 D CB 0.581 41.362 40.800 -0.032 0.000 1.192 71 D HN 0.258 nan 8.370 nan 0.000 0.436 72 F N 0.320 120.362 119.950 0.153 0.000 2.540 72 F HA 0.367 4.894 4.527 -0.000 0.000 0.317 72 F C 0.631 176.660 175.800 0.382 0.000 1.104 72 F CA -0.811 57.334 58.000 0.242 0.000 0.913 72 F CB 2.087 41.232 39.000 0.240 0.000 1.170 72 F HN 0.042 nan 8.300 nan 0.000 0.450 73 T N 1.498 116.303 114.554 0.418 0.000 2.861 73 T HA 0.695 5.045 4.350 -0.000 0.000 0.287 73 T C -1.441 173.099 174.700 -0.265 0.000 1.003 73 T CA -0.766 61.404 62.100 0.118 0.000 0.977 73 T CB 1.625 70.496 68.868 0.006 0.000 0.996 73 T HN 0.487 nan 8.240 nan 0.000 0.448 74 L N 2.938 123.667 121.223 -0.824 0.000 2.296 74 L HA 0.716 5.056 4.340 -0.000 0.000 0.286 74 L C -0.371 176.177 176.870 -0.536 0.000 1.023 74 L CA 0.186 54.412 54.840 -1.024 0.000 0.812 74 L CB 1.674 42.691 42.059 -1.737 0.000 1.223 74 L HN 0.968 nan 8.230 nan 0.000 0.421 75 T N 6.253 120.588 114.554 -0.365 0.000 2.841 75 T HA 0.596 4.946 4.350 -0.000 0.000 0.283 75 T C -0.298 174.222 174.700 -0.300 0.000 1.000 75 T CA -0.203 61.728 62.100 -0.282 0.000 0.977 75 T CB 1.123 69.872 68.868 -0.198 0.000 0.979 75 T HN 0.399 nan 8.240 nan 0.000 0.446 76 I N 3.018 123.372 120.570 -0.360 0.000 2.405 76 I HA 0.193 4.363 4.170 -0.000 0.000 0.280 76 I C 1.529 177.431 176.117 -0.358 0.000 1.027 76 I CA -0.605 60.398 61.300 -0.495 0.000 1.161 76 I CB 1.545 39.165 38.000 -0.633 0.000 1.300 76 I HN 0.765 nan 8.210 nan 0.000 0.463 77 S N 2.825 118.344 115.700 -0.302 0.000 2.423 77 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 77 S C 0.870 175.361 174.600 -0.181 0.000 1.014 77 S CA 0.389 58.468 58.200 -0.201 0.000 0.965 77 S CB 0.097 63.205 63.200 -0.154 0.000 0.785 77 S HN 0.573 nan 8.310 nan 0.000 0.495 78 S N 0.373 115.941 115.700 -0.221 0.000 2.706 78 S HA 0.493 4.962 4.470 -0.000 0.000 0.270 78 S C -1.158 173.318 174.600 -0.207 0.000 1.163 78 S CA -0.786 57.312 58.200 -0.169 0.000 1.042 78 S CB 0.662 63.793 63.200 -0.115 0.000 1.079 78 S HN 0.307 nan 8.310 nan 0.000 0.474 79 L N 5.107 126.214 121.223 -0.194 0.000 2.477 79 L HA 0.394 4.734 4.340 -0.000 0.000 0.272 79 L C 0.215 177.026 176.870 -0.099 0.000 1.157 79 L CA 1.044 55.742 54.840 -0.236 0.000 0.889 79 L CB 0.582 42.488 42.059 -0.255 0.000 1.158 79 L HN 0.652 nan 8.230 nan 0.000 0.473 80 Q N 5.951 125.695 119.800 -0.093 0.000 2.241 80 Q HA 0.412 4.752 4.340 -0.000 0.000 0.262 80 Q C -1.748 174.360 176.000 0.180 0.000 1.014 80 Q CA -2.000 53.830 55.803 0.044 0.000 0.885 80 Q CB 0.788 29.544 28.738 0.029 0.000 1.311 80 Q HN 0.304 nan 8.270 nan 0.000 0.461 81 P HA -0.184 nan 4.420 nan 0.000 0.218 81 P C 0.875 178.378 177.300 0.338 0.000 1.148 81 P CA 1.399 64.690 63.100 0.317 0.000 0.822 81 P CB 0.336 32.123 31.700 0.145 0.000 0.784 82 E N -0.780 119.551 120.200 0.218 0.000 2.482 82 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 82 E C 0.512 177.245 176.600 0.222 0.000 1.047 82 E CA 0.836 57.352 56.400 0.195 0.000 0.869 82 E CB -0.770 29.017 29.700 0.146 0.000 0.836 82 E HN 0.254 nan 8.360 nan 0.000 0.520 83 D N 0.607 121.123 120.400 0.193 0.000 2.347 83 D HA 0.008 4.648 4.640 -0.000 0.000 0.215 83 D C -0.213 176.142 176.300 0.091 0.000 0.976 83 D CA 0.264 54.365 54.000 0.167 0.000 0.884 83 D CB -0.304 40.446 40.800 -0.083 0.000 0.915 83 D HN 0.159 nan 8.370 nan 0.000 0.526 84 F N 1.090 121.149 119.950 0.182 0.000 2.462 84 F HA 0.433 4.960 4.527 -0.000 0.000 0.360 84 F C 0.924 176.798 175.800 0.123 0.000 1.134 84 F CA -0.277 57.816 58.000 0.157 0.000 1.148 84 F CB 0.428 39.478 39.000 0.083 0.000 1.147 84 F HN -0.155 nan 8.300 nan 0.000 0.550 85 A N 1.805 124.775 122.820 0.251 0.000 2.573 85 A HA 0.763 5.083 4.320 -0.000 0.000 0.310 85 A C -0.916 176.675 177.584 0.011 0.000 1.142 85 A CA -0.840 51.230 52.037 0.055 0.000 0.620 85 A CB 0.700 19.623 19.000 -0.129 0.000 1.382 85 A HN 0.298 nan 8.150 nan 0.000 0.545 86 T N 0.675 115.137 114.554 -0.154 0.000 2.824 86 T HA 0.658 5.008 4.350 -0.000 0.000 0.280 86 T C -1.564 172.888 174.700 -0.413 0.000 0.995 86 T CA 0.252 62.254 62.100 -0.163 0.000 1.009 86 T CB 0.497 69.290 68.868 -0.125 0.000 0.955 86 T HN 0.350 nan 8.240 nan 0.000 0.452 87 Y N 1.369 121.568 120.300 -0.167 0.000 2.393 87 Y HA 0.587 5.137 4.550 -0.000 0.000 0.341 87 Y C -0.676 175.128 175.900 -0.160 0.000 0.988 87 Y CA -1.043 57.049 58.100 -0.012 0.000 1.078 87 Y CB 1.321 39.866 38.460 0.142 0.000 1.203 87 Y HN 0.571 nan 8.280 nan 0.000 0.453 88 Y N 1.316 121.902 120.300 0.476 0.000 2.462 88 Y HA 0.545 5.095 4.550 -0.000 0.000 0.346 88 Y C 0.073 176.153 175.900 0.299 0.000 0.976 88 Y CA -1.505 56.819 58.100 0.373 0.000 1.044 88 Y CB 1.417 40.047 38.460 0.283 0.000 1.230 88 Y HN 0.775 nan 8.280 nan 0.000 0.455 89 c N 1.488 120.091 118.600 0.004 0.000 2.351 89 c HA 0.794 5.364 4.570 -0.000 0.000 0.359 89 c C -0.465 173.529 174.090 -0.161 0.000 1.193 89 c CA -0.641 55.303 56.329 -0.642 0.000 2.270 89 c CB 1.098 42.750 42.510 -1.429 0.000 2.369 89 c HN 0.921 nan 8.230 nan 0.000 0.553 90 Q N 1.343 120.955 119.800 -0.313 0.000 2.305 90 Q HA 0.460 4.799 4.340 -0.000 0.000 0.271 90 Q C -1.415 174.362 176.000 -0.371 0.000 1.046 90 Q CA -0.115 55.475 55.803 -0.354 0.000 0.798 90 Q CB 1.797 30.451 28.738 -0.140 0.000 1.286 90 Q HN 0.948 nan 8.270 nan 0.000 0.435 91 Q N 3.195 122.775 119.800 -0.366 0.000 2.333 91 Q HA 0.273 4.613 4.340 -0.000 0.000 0.267 91 Q C -1.616 174.216 176.000 -0.280 0.000 1.012 91 Q CA -0.648 54.956 55.803 -0.330 0.000 0.824 91 Q CB 1.429 29.964 28.738 -0.338 0.000 1.290 91 Q HN 0.728 nan 8.270 nan 0.000 0.449 92 H N 3.093 121.922 119.070 -0.401 0.000 2.467 92 H HA 0.452 5.008 4.556 -0.000 0.000 0.326 92 H C 0.404 175.429 175.328 -0.505 0.000 1.094 92 H CA 1.202 56.867 56.048 -0.637 0.000 1.253 92 H CB 1.100 30.400 29.762 -0.770 0.000 1.439 92 H HN 1.003 nan 8.280 nan 0.000 0.479 93 G N 5.091 113.274 108.800 -1.027 0.000 2.575 93 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.267 93 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.267 93 G C -2.636 172.084 174.900 -0.300 0.000 1.264 93 G CA -0.219 44.518 45.100 -0.605 0.000 0.935 93 G HN 0.618 nan 8.290 nan 0.000 0.568 94 P HA 0.589 nan 4.420 nan 0.000 0.280 94 P C 0.546 177.731 177.300 -0.192 0.000 1.272 94 P CA 0.254 63.142 63.100 -0.353 0.000 0.819 94 P CB 0.568 31.973 31.700 -0.491 0.000 1.122 95 F N -3.628 116.204 119.950 -0.197 0.000 2.611 95 F HA -0.264 4.262 4.527 -0.000 0.000 0.542 95 F C 0.050 175.519 175.800 -0.553 0.000 0.522 95 F CA 1.556 59.342 58.000 -0.358 0.000 0.997 95 F CB -2.277 36.463 39.000 -0.432 0.000 1.739 95 F HN 0.247 nan 8.300 nan 0.000 0.263 96 Y N -1.976 118.341 120.300 0.029 0.000 2.442 96 Y HA 0.408 4.958 4.550 -0.000 0.000 0.344 96 Y C -0.433 175.382 175.900 -0.141 0.000 0.976 96 Y CA -1.653 56.449 58.100 0.003 0.000 1.040 96 Y CB 0.857 39.321 38.460 0.007 0.000 1.228 96 Y HN 0.062 nan 8.280 nan 0.000 0.451 97 W N 6.341 127.612 121.300 -0.048 0.000 2.598 97 W HA 0.518 5.178 4.660 -0.000 0.000 0.396 97 W C -1.270 175.113 176.519 -0.227 0.000 1.142 97 W CA 0.223 57.454 57.345 -0.190 0.000 1.568 97 W CB -0.120 29.342 29.460 0.002 0.000 1.637 97 W HN 0.337 nan 8.180 nan 0.000 0.417 98 L N 4.272 125.211 121.223 -0.472 0.000 2.415 98 L HA 0.569 4.909 4.340 -0.000 0.000 0.256 98 L C -0.944 175.525 176.870 -0.668 0.000 1.010 98 L CA -1.285 53.377 54.840 -0.296 0.000 0.826 98 L CB 1.779 43.751 42.059 -0.146 0.000 1.405 98 L HN -0.117 nan 8.230 nan 0.000 0.410 99 F N -0.430 119.424 119.950 -0.161 0.000 2.482 99 F HA 0.587 5.114 4.527 -0.000 0.000 0.331 99 F C 0.071 175.699 175.800 -0.288 0.000 1.115 99 F CA -0.485 57.348 58.000 -0.278 0.000 0.955 99 F CB 2.396 41.240 39.000 -0.258 0.000 1.136 99 F HN 0.212 nan 8.300 nan 0.000 0.452 100 T N 3.798 118.221 114.554 -0.219 0.000 2.824 100 T HA 0.555 4.904 4.350 -0.000 0.000 0.282 100 T C -0.956 173.556 174.700 -0.312 0.000 0.993 100 T CA -0.521 61.480 62.100 -0.165 0.000 0.967 100 T CB 0.702 69.506 68.868 -0.107 0.000 0.960 100 T HN 0.135 nan 8.240 nan 0.000 0.441 101 F N 1.309 121.262 119.950 0.005 0.000 2.450 101 F HA 0.606 5.133 4.527 -0.000 0.000 0.332 101 F C 1.282 177.104 175.800 0.036 0.000 1.093 101 F CA -0.664 57.337 58.000 0.002 0.000 1.003 101 F CB 1.129 40.100 39.000 -0.047 0.000 1.151 101 F HN 0.701 nan 8.300 nan 0.000 0.474 102 G N 0.395 109.342 108.800 0.244 0.000 2.614 102 G HA2 0.189 4.149 3.960 -0.000 0.000 0.239 102 G HA3 0.189 4.149 3.960 -0.000 0.000 0.239 102 G C 0.409 175.505 174.900 0.327 0.000 1.240 102 G CA -0.408 44.822 45.100 0.217 0.000 0.842 102 G HN 0.538 nan 8.290 nan 0.000 0.584 103 Q N -0.195 119.750 119.800 0.242 0.000 2.488 103 Q HA 0.305 4.645 4.340 -0.000 0.000 0.211 103 Q C 1.448 177.614 176.000 0.277 0.000 0.967 103 Q CA 0.740 56.689 55.803 0.243 0.000 0.926 103 Q CB -0.438 28.393 28.738 0.155 0.000 0.992 103 Q HN 2.064 nan 8.270 nan 0.000 0.506 104 G N -0.879 108.040 108.800 0.199 0.000 2.663 104 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 104 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 104 G C -0.410 174.462 174.900 -0.046 0.000 1.246 104 G CA -0.501 44.507 45.100 -0.154 0.000 0.795 104 G HN 0.219 nan 8.290 nan 0.000 0.627 105 T N 1.435 115.944 114.554 -0.075 0.000 2.892 105 T HA 0.462 4.812 4.350 -0.000 0.000 0.311 105 T C 0.186 174.935 174.700 0.080 0.000 1.033 105 T CA -0.583 61.554 62.100 0.061 0.000 0.991 105 T CB 1.391 70.339 68.868 0.133 0.000 0.981 105 T HN 0.694 nan 8.240 nan 0.000 0.457 106 K N 3.625 124.071 120.400 0.077 0.000 2.310 106 K HA 0.418 4.738 4.320 -0.000 0.000 0.290 106 K C -0.597 176.101 176.600 0.164 0.000 1.077 106 K CA -0.390 55.965 56.287 0.113 0.000 0.922 106 K CB 0.306 32.866 32.500 0.101 0.000 1.057 106 K HN 0.323 nan 8.250 nan 0.000 0.479 107 V N 5.070 125.118 119.914 0.222 0.000 2.364 107 V HA 0.225 4.345 4.120 -0.000 0.000 0.272 107 V C -0.103 176.214 176.094 0.371 0.000 1.036 107 V CA -0.483 61.965 62.300 0.245 0.000 0.880 107 V CB 1.047 32.979 31.823 0.181 0.000 0.991 107 V HN 0.818 nan 8.190 nan 0.000 0.460 108 E N 2.949 123.372 120.200 0.372 0.000 2.281 108 E HA 0.554 4.903 4.350 -0.000 0.000 0.262 108 E C -0.788 176.001 176.600 0.316 0.000 0.933 108 E CA -1.040 55.568 56.400 0.347 0.000 0.809 108 E CB 3.131 32.990 29.700 0.264 0.000 1.242 108 E HN 0.648 nan 8.360 nan 0.000 0.418 109 I N 1.589 122.090 120.570 -0.114 0.000 2.325 109 I HA 0.157 4.326 4.170 -0.000 0.000 0.291 109 I C -0.442 175.569 176.117 -0.178 0.000 1.019 109 I CA -0.222 60.832 61.300 -0.410 0.000 1.302 109 I CB 0.281 37.644 38.000 -1.061 0.000 1.401 109 I HN 0.285 nan 8.210 nan 0.000 0.485 110 K N 8.258 128.616 120.400 -0.070 0.000 2.297 110 K HA 0.389 4.709 4.320 -0.000 0.000 0.286 110 K C -0.551 175.882 176.600 -0.279 0.000 1.053 110 K CA -0.494 55.747 56.287 -0.077 0.000 0.940 110 K CB 0.631 33.173 32.500 0.069 0.000 1.019 110 K HN 0.770 nan 8.250 nan 0.000 0.475 111 R N 0.733 120.869 120.500 -0.607 0.000 2.905 111 R HA 0.390 4.730 4.340 -0.000 0.000 0.260 111 R C -0.704 175.414 176.300 -0.302 0.000 1.086 111 R CA -0.982 54.824 56.100 -0.490 0.000 0.978 111 R CB 0.459 30.408 30.300 -0.584 0.000 1.215 111 R HN 0.557 nan 8.270 nan 0.000 0.480 112 T N -1.091 113.383 114.554 -0.132 0.000 2.855 112 T HA 0.146 4.496 4.350 -0.000 0.000 0.314 112 T C 0.636 175.410 174.700 0.123 0.000 1.077 112 T CA -0.752 61.353 62.100 0.010 0.000 1.095 112 T CB 0.631 69.504 68.868 0.008 0.000 0.987 112 T HN 0.300 nan 8.240 nan 0.000 0.546 113 V N 1.898 121.927 119.914 0.192 0.000 2.599 113 V HA 0.456 4.576 4.120 -0.000 0.000 0.300 113 V C 0.724 176.961 176.094 0.238 0.000 1.034 113 V CA 0.223 62.688 62.300 0.275 0.000 1.115 113 V CB -0.032 31.901 31.823 0.183 0.000 0.934 113 V HN 1.248 nan 8.190 nan 0.000 0.485 114 A N 4.850 127.868 122.820 0.329 0.000 2.381 114 A HA 0.836 5.156 4.320 -0.000 0.000 0.299 114 A C -0.049 177.726 177.584 0.320 0.000 1.049 114 A CA -0.240 51.951 52.037 0.256 0.000 0.715 114 A CB 1.340 20.458 19.000 0.197 0.000 1.222 114 A HN 1.272 nan 8.150 nan 0.000 0.428 115 A N 4.073 127.038 122.820 0.242 0.000 2.425 115 A HA 0.683 5.003 4.320 -0.000 0.000 0.249 115 A C -2.220 175.423 177.584 0.098 0.000 1.084 115 A CA -1.143 51.017 52.037 0.205 0.000 0.781 115 A CB -0.370 18.712 19.000 0.137 0.000 1.019 115 A HN 0.594 nan 8.150 nan 0.000 0.490 116 P HA 0.216 nan 4.420 nan 0.000 0.274 116 P C -0.590 176.684 177.300 -0.042 0.000 1.231 116 P CA -0.250 62.834 63.100 -0.028 0.000 0.790 116 P CB 0.803 32.296 31.700 -0.345 0.000 0.951 117 S N 0.481 116.189 115.700 0.012 0.000 2.475 117 S HA 0.351 4.821 4.470 -0.000 0.000 0.281 117 S C 0.143 174.584 174.600 -0.266 0.000 1.198 117 S CA -0.604 57.522 58.200 -0.123 0.000 1.063 117 S CB 0.366 63.599 63.200 0.055 0.000 0.972 117 S HN 0.193 nan 8.310 nan 0.000 0.486 118 V N 4.094 123.704 119.914 -0.508 0.000 2.483 118 V HA 0.602 4.722 4.120 -0.000 0.000 0.295 118 V C -0.866 174.792 176.094 -0.727 0.000 1.035 118 V CA -0.646 61.399 62.300 -0.426 0.000 0.896 118 V CB 0.642 32.300 31.823 -0.274 0.000 0.986 118 V HN 0.779 nan 8.190 nan 0.000 0.447 119 F N 4.006 123.895 119.950 -0.102 0.000 2.561 119 F HA 0.622 5.148 4.527 -0.000 0.000 0.313 119 F C -0.259 175.363 175.800 -0.297 0.000 1.126 119 F CA -0.473 57.387 58.000 -0.234 0.000 0.918 119 F CB 1.866 40.706 39.000 -0.267 0.000 1.199 119 F HN 0.320 nan 8.300 nan 0.000 0.444 120 I N 3.198 123.662 120.570 -0.176 0.000 2.412 120 I HA 0.543 4.713 4.170 -0.000 0.000 0.296 120 I C -1.561 174.375 176.117 -0.301 0.000 0.987 120 I CA -0.675 60.591 61.300 -0.057 0.000 1.180 120 I CB 1.104 39.216 38.000 0.186 0.000 1.340 120 I HN 0.434 nan 8.210 nan 0.000 0.455 121 F N 7.872 127.938 119.950 0.194 0.000 2.496 121 F HA 0.487 5.014 4.527 -0.000 0.000 0.341 121 F C -2.155 173.602 175.800 -0.071 0.000 1.134 121 F CA -2.291 55.729 58.000 0.033 0.000 0.968 121 F CB 0.969 39.992 39.000 0.037 0.000 1.205 121 F HN 0.259 nan 8.300 nan 0.000 0.436 122 P HA 0.167 nan 4.420 nan 0.000 0.272 122 P C -2.572 174.596 177.300 -0.220 0.000 1.240 122 P CA -1.339 61.456 63.100 -0.508 0.000 0.791 122 P CB -0.146 30.927 31.700 -1.046 0.000 0.978 123 P HA 0.017 nan 4.420 nan 0.000 0.266 123 P C 0.105 177.293 177.300 -0.186 0.000 1.195 123 P CA 0.155 63.086 63.100 -0.282 0.000 0.768 123 P CB -0.004 31.381 31.700 -0.525 0.000 0.838 124 S N 1.315 116.934 115.700 -0.134 0.000 2.579 124 S HA 0.036 4.506 4.470 -0.000 0.000 0.275 124 S C 0.813 175.365 174.600 -0.079 0.000 1.345 124 S CA -0.179 57.965 58.200 -0.092 0.000 1.031 124 S CB 0.331 63.484 63.200 -0.078 0.000 0.892 124 S HN 0.314 nan 8.310 nan 0.000 0.529 125 D N 1.689 122.060 120.400 -0.048 0.000 2.149 125 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 125 D C 2.246 178.528 176.300 -0.031 0.000 0.990 125 D CA 1.916 55.900 54.000 -0.027 0.000 0.839 125 D CB -0.548 40.245 40.800 -0.011 0.000 0.948 125 D HN 0.758 nan 8.370 nan 0.000 0.460 126 S N -0.413 115.265 115.700 -0.037 0.000 2.428 126 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 126 S C 1.892 176.466 174.600 -0.043 0.000 1.014 126 S CA 0.720 58.899 58.200 -0.035 0.000 0.957 126 S CB -0.197 62.982 63.200 -0.034 0.000 0.784 126 S HN 0.250 nan 8.310 nan 0.000 0.499 127 Q N 0.919 120.683 119.800 -0.060 0.000 2.083 127 Q HA 0.041 4.381 4.340 -0.000 0.000 0.198 127 Q C 2.201 178.160 176.000 -0.068 0.000 0.969 127 Q CA 1.188 56.948 55.803 -0.071 0.000 0.838 127 Q CB -0.279 28.400 28.738 -0.098 0.000 0.900 127 Q HN 0.608 nan 8.270 nan 0.000 0.436 128 L N 0.393 121.572 121.223 -0.074 0.000 2.043 128 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 128 L C 2.669 179.529 176.870 -0.017 0.000 1.075 128 L CA 1.508 56.319 54.840 -0.047 0.000 0.752 128 L CB -0.468 41.579 42.059 -0.020 0.000 0.891 128 L HN 0.017 nan 8.230 nan 0.000 0.432 129 K N -0.129 120.261 120.400 -0.016 0.000 2.152 129 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 129 K C 2.000 178.594 176.600 -0.011 0.000 1.048 129 K CA 1.295 57.577 56.287 -0.008 0.000 0.933 129 K CB -0.698 31.796 32.500 -0.010 0.000 0.721 129 K HN 0.684 nan 8.250 nan 0.000 0.447 130 S N -0.937 114.751 115.700 -0.020 0.000 2.710 130 S HA 0.270 4.739 4.470 -0.000 0.000 0.224 130 S C 1.366 175.956 174.600 -0.017 0.000 0.948 130 S CA 0.457 58.645 58.200 -0.019 0.000 0.949 130 S CB -0.015 63.170 63.200 -0.025 0.000 0.778 130 S HN 0.678 nan 8.310 nan 0.000 0.498 131 G N -0.073 108.720 108.800 -0.012 0.000 2.162 131 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 131 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 131 G C 0.147 175.041 174.900 -0.011 0.000 0.976 131 G CA 0.414 45.511 45.100 -0.003 0.000 0.655 131 G HN 0.688 nan 8.290 nan 0.000 0.533 132 T N -0.041 114.492 114.554 -0.035 0.000 2.893 132 T HA 0.763 5.113 4.350 -0.000 0.000 0.291 132 T C -0.257 174.376 174.700 -0.112 0.000 1.028 132 T CA 0.415 62.483 62.100 -0.054 0.000 0.995 132 T CB 1.884 70.721 68.868 -0.051 0.000 1.051 132 T HN 1.440 nan 8.240 nan 0.000 0.470 133 A N 2.080 124.806 122.820 -0.156 0.000 2.340 133 A HA 0.697 5.017 4.320 -0.000 0.000 0.297 133 A C -0.298 177.118 177.584 -0.280 0.000 1.195 133 A CA -0.662 51.181 52.037 -0.323 0.000 0.769 133 A CB 0.870 19.514 19.000 -0.594 0.000 1.163 133 A HN 0.651 nan 8.150 nan 0.000 0.472 134 S N 1.285 116.835 115.700 -0.249 0.000 2.442 134 S HA 0.539 5.009 4.470 -0.000 0.000 0.297 134 S C -0.152 174.333 174.600 -0.192 0.000 1.131 134 S CA -0.524 57.560 58.200 -0.194 0.000 1.092 134 S CB 1.320 64.445 63.200 -0.124 0.000 0.998 134 S HN 0.602 nan 8.310 nan 0.000 0.478 135 V N 3.755 123.550 119.914 -0.197 0.000 2.370 135 V HA 0.437 4.557 4.120 -0.000 0.000 0.283 135 V C -0.188 175.956 176.094 0.082 0.000 1.023 135 V CA -0.743 61.520 62.300 -0.060 0.000 0.857 135 V CB 1.311 33.072 31.823 -0.103 0.000 0.985 135 V HN 0.654 nan 8.190 nan 0.000 0.443 136 V N 4.138 124.244 119.914 0.321 0.000 2.398 136 V HA 0.360 4.480 4.120 -0.000 0.000 0.286 136 V C -0.013 176.457 176.094 0.627 0.000 1.026 136 V CA -0.414 62.152 62.300 0.442 0.000 0.868 136 V CB 1.630 33.648 31.823 0.324 0.000 0.982 136 V HN 1.039 nan 8.190 nan 0.000 0.443 137 c N 7.292 126.267 118.600 0.625 0.000 2.303 137 c HA 0.800 5.370 4.570 -0.000 0.000 0.326 137 c C -0.480 173.787 174.090 0.295 0.000 1.285 137 c CA -0.616 55.926 56.329 0.355 0.000 1.675 137 c CB 0.406 42.939 42.510 0.038 0.000 2.289 137 c HN 0.839 nan 8.230 nan 0.000 0.512 138 L N 6.803 128.201 121.223 0.291 0.000 2.333 138 L HA 0.752 5.092 4.340 -0.000 0.000 0.280 138 L C -1.230 175.784 176.870 0.239 0.000 1.004 138 L CA -0.164 54.869 54.840 0.321 0.000 0.820 138 L CB 1.383 43.724 42.059 0.470 0.000 1.247 138 L HN 0.596 nan 8.230 nan 0.000 0.416 139 L N 5.044 126.380 121.223 0.188 0.000 2.276 139 L HA 0.486 4.826 4.340 -0.000 0.000 0.286 139 L C -0.333 176.744 176.870 0.346 0.000 1.024 139 L CA -0.014 54.885 54.840 0.098 0.000 0.826 139 L CB 0.984 42.898 42.059 -0.242 0.000 1.211 139 L HN 0.623 nan 8.230 nan 0.000 0.422 140 N N 2.555 121.463 118.700 0.347 0.000 2.425 140 N HA 0.334 5.074 4.740 -0.000 0.000 0.268 140 N C -0.715 175.005 175.510 0.350 0.000 0.991 140 N CA -0.315 52.957 53.050 0.368 0.000 0.931 140 N CB 0.444 39.181 38.487 0.417 0.000 1.130 140 N HN 0.434 nan 8.380 nan 0.000 0.493 141 N N 1.686 120.552 118.700 0.277 0.000 2.608 141 N HA -0.219 4.521 4.740 -0.000 0.000 0.273 141 N C -1.597 174.042 175.510 0.215 0.000 1.133 141 N CA 1.020 54.160 53.050 0.149 0.000 0.726 141 N CB -1.284 37.265 38.487 0.103 0.000 0.890 141 N HN 0.465 nan 8.380 nan 0.000 0.548 142 F N -1.255 118.735 119.950 0.067 0.000 2.611 142 F HA 0.857 5.384 4.527 -0.000 0.000 0.324 142 F C -0.592 175.335 175.800 0.212 0.000 1.061 142 F CA -1.497 56.522 58.000 0.031 0.000 0.954 142 F CB 1.441 40.297 39.000 -0.240 0.000 1.301 142 F HN 0.066 nan 8.300 nan 0.000 0.482 143 Y N 2.060 122.495 120.300 0.225 0.000 2.519 143 Y HA 0.577 5.127 4.550 -0.000 0.000 0.336 143 Y C -2.967 173.199 175.900 0.442 0.000 1.089 143 Y CA -2.300 55.956 58.100 0.259 0.000 1.025 143 Y CB 2.644 41.193 38.460 0.148 0.000 1.318 143 Y HN 0.528 nan 8.280 nan 0.000 0.452 144 P HA 0.063 nan 4.420 nan 0.000 0.279 144 P C 0.461 177.650 177.300 -0.185 0.000 1.282 144 P CA -0.063 62.605 63.100 -0.720 0.000 0.788 144 P CB 1.016 32.395 31.700 -0.534 0.000 1.139 145 R N -0.318 119.879 120.500 -0.505 0.000 2.127 145 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 145 R C 0.399 176.714 176.300 0.024 0.000 1.134 145 R CA 1.388 57.190 56.100 -0.498 0.000 0.975 145 R CB -1.692 28.098 30.300 -0.851 0.000 0.865 145 R HN 0.572 nan 8.270 nan 0.000 0.447 146 E N 0.187 120.405 120.200 0.030 0.000 2.324 146 E HA 0.531 4.881 4.350 -0.000 0.000 0.271 146 E C -0.402 176.318 176.600 0.199 0.000 1.028 146 E CA 0.769 57.212 56.400 0.071 0.000 0.890 146 E CB 1.388 31.090 29.700 0.004 0.000 1.004 146 E HN 0.616 nan 8.360 nan 0.000 0.431 147 A N 3.458 126.347 122.820 0.116 0.000 2.606 147 A HA 0.621 4.941 4.320 -0.000 0.000 0.293 147 A C -1.241 176.339 177.584 -0.008 0.000 1.082 147 A CA -0.890 51.177 52.037 0.051 0.000 0.685 147 A CB 1.547 20.455 19.000 -0.155 0.000 1.284 147 A HN 0.429 nan 8.150 nan 0.000 0.408 148 K N 1.483 121.860 120.400 -0.039 0.000 2.450 148 K HA 0.624 4.944 4.320 -0.000 0.000 0.257 148 K C -1.759 174.789 176.600 -0.087 0.000 0.953 148 K CA -0.367 55.893 56.287 -0.045 0.000 0.844 148 K CB 1.482 33.960 32.500 -0.037 0.000 1.103 148 K HN 0.458 nan 8.250 nan 0.000 0.429 149 V N 5.122 124.986 119.914 -0.084 0.000 2.350 149 V HA 0.265 4.385 4.120 -0.000 0.000 0.285 149 V C -0.492 175.514 176.094 -0.146 0.000 1.014 149 V CA -0.799 61.410 62.300 -0.152 0.000 0.831 149 V CB 1.277 33.013 31.823 -0.145 0.000 1.000 149 V HN 0.763 nan 8.190 nan 0.000 0.433 150 Q N 3.426 123.107 119.800 -0.198 0.000 2.271 150 Q HA 0.401 4.741 4.340 -0.000 0.000 0.258 150 Q C -1.354 174.504 176.000 -0.237 0.000 0.936 150 Q CA -0.413 55.311 55.803 -0.131 0.000 0.909 150 Q CB 2.484 31.172 28.738 -0.083 0.000 1.253 150 Q HN 0.712 nan 8.270 nan 0.000 0.440 151 W N 2.433 123.734 121.300 0.001 0.000 2.361 151 W HA 0.347 5.007 4.660 0.000 0.000 0.309 151 W C 0.089 176.590 176.519 -0.030 0.000 1.122 151 W CA -0.371 56.978 57.345 0.008 0.000 1.208 151 W CB 1.174 30.658 29.460 0.039 0.000 1.246 151 W HN 0.242 nan 8.180 nan 0.000 0.490 152 K N 2.400 122.921 120.400 0.201 0.000 2.324 152 K HA 0.678 4.998 4.320 -0.000 0.000 0.253 152 K C -1.373 175.202 176.600 -0.043 0.000 0.932 152 K CA -1.048 55.263 56.287 0.040 0.000 0.799 152 K CB 2.553 35.033 32.500 -0.035 0.000 1.154 152 K HN 0.121 nan 8.250 nan 0.000 0.425 153 V N 3.081 122.875 119.914 -0.200 0.000 2.447 153 V HA 0.113 4.233 4.120 -0.000 0.000 0.292 153 V C -0.638 175.182 176.094 -0.457 0.000 1.021 153 V CA -0.663 61.342 62.300 -0.493 0.000 0.850 153 V CB 1.336 32.819 31.823 -0.566 0.000 1.005 153 V HN 0.888 nan 8.190 nan 0.000 0.426 154 D N 3.958 124.122 120.400 -0.394 0.000 2.837 154 D HA -0.204 4.436 4.640 -0.000 0.000 0.230 154 D C 1.027 177.237 176.300 -0.150 0.000 1.152 154 D CA 1.482 55.353 54.000 -0.215 0.000 0.736 154 D CB -0.863 39.871 40.800 -0.110 0.000 1.084 154 D HN 0.892 nan 8.370 nan 0.000 0.429 155 N N -2.400 116.211 118.700 -0.148 0.000 2.965 155 N HA -0.234 4.506 4.740 -0.000 0.000 0.232 155 N C -0.183 175.274 175.510 -0.089 0.000 0.913 155 N CA 1.440 54.430 53.050 -0.100 0.000 0.981 155 N CB -0.979 37.465 38.487 -0.073 0.000 1.077 155 N HN 0.579 nan 8.380 nan 0.000 0.589 156 A N 0.524 123.274 122.820 -0.117 0.000 2.309 156 A HA 0.538 4.858 4.320 -0.000 0.000 0.290 156 A C 0.327 177.866 177.584 -0.075 0.000 1.206 156 A CA -0.399 51.581 52.037 -0.094 0.000 0.850 156 A CB 0.371 19.300 19.000 -0.118 0.000 1.118 156 A HN 0.407 nan 8.150 nan 0.000 0.523 157 L N 2.623 123.823 121.223 -0.038 0.000 2.490 157 L HA 0.172 4.512 4.340 -0.000 0.000 0.274 157 L C 0.172 177.048 176.870 0.010 0.000 1.201 157 L CA 0.720 55.558 54.840 -0.005 0.000 0.869 157 L CB 0.413 42.471 42.059 -0.001 0.000 1.123 157 L HN 0.696 nan 8.230 nan 0.000 0.484 158 Q N 3.272 123.107 119.800 0.058 0.000 2.205 158 Q HA 0.645 4.985 4.340 -0.000 0.000 0.249 158 Q C -0.661 175.384 176.000 0.075 0.000 0.948 158 Q CA -0.344 55.499 55.803 0.066 0.000 0.895 158 Q CB 1.751 30.555 28.738 0.109 0.000 1.249 158 Q HN 0.831 nan 8.270 nan 0.000 0.458 159 S N -2.343 113.389 115.700 0.053 0.000 2.550 159 S HA 0.641 5.111 4.470 -0.000 0.000 0.270 159 S C 0.390 175.013 174.600 0.038 0.000 1.145 159 S CA -0.091 58.141 58.200 0.053 0.000 0.852 159 S CB 1.612 64.836 63.200 0.039 0.000 1.119 159 S HN 0.977 nan 8.310 nan 0.000 0.465 160 G N 1.917 110.741 108.800 0.040 0.000 2.184 160 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 160 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 160 G C 0.143 175.053 174.900 0.018 0.000 0.975 160 G CA 0.639 45.756 45.100 0.028 0.000 0.642 160 G HN 1.631 nan 8.290 nan 0.000 0.536 161 N N -0.307 118.400 118.700 0.012 0.000 2.241 161 N HA 0.365 5.104 4.740 -0.000 0.000 0.238 161 N C 0.170 175.648 175.510 -0.054 0.000 1.244 161 N CA 0.643 53.683 53.050 -0.018 0.000 0.880 161 N CB 0.258 38.730 38.487 -0.024 0.000 1.179 161 N HN 0.926 nan 8.380 nan 0.000 0.513 162 S N -1.078 114.616 115.700 -0.010 0.000 2.595 162 S HA 0.663 5.133 4.470 -0.000 0.000 0.281 162 S C -0.981 173.654 174.600 0.060 0.000 1.117 162 S CA -0.712 57.489 58.200 0.001 0.000 0.873 162 S CB 2.451 65.688 63.200 0.063 0.000 1.108 162 S HN 0.123 nan 8.310 nan 0.000 0.477 163 Q N 0.227 120.071 119.800 0.074 0.000 2.421 163 Q HA 0.532 4.872 4.340 -0.000 0.000 0.280 163 Q C -1.289 174.781 176.000 0.117 0.000 1.085 163 Q CA -0.760 55.093 55.803 0.082 0.000 0.807 163 Q CB 2.647 31.416 28.738 0.052 0.000 1.405 163 Q HN 0.770 nan 8.270 nan 0.000 0.419 164 E N 0.345 120.609 120.200 0.107 0.000 2.263 164 E HA 0.659 5.009 4.350 -0.000 0.000 0.264 164 E C -1.257 175.400 176.600 0.096 0.000 0.923 164 E CA -0.659 55.812 56.400 0.119 0.000 0.802 164 E CB 2.336 32.103 29.700 0.113 0.000 1.228 164 E HN 0.292 nan 8.360 nan 0.000 0.417 165 S N 0.828 116.592 115.700 0.107 0.000 2.546 165 S HA 0.468 4.938 4.470 -0.000 0.000 0.272 165 S C -1.504 173.164 174.600 0.114 0.000 1.140 165 S CA -0.628 57.628 58.200 0.093 0.000 0.920 165 S CB 1.265 64.514 63.200 0.080 0.000 1.083 165 S HN 0.231 nan 8.310 nan 0.000 0.476 166 V N 3.763 123.739 119.914 0.102 0.000 2.628 166 V HA 0.598 4.718 4.120 -0.000 0.000 0.306 166 V C 0.742 176.907 176.094 0.119 0.000 1.045 166 V CA -0.737 61.636 62.300 0.122 0.000 0.905 166 V CB 1.821 33.694 31.823 0.083 0.000 0.997 166 V HN 1.022 nan 8.190 nan 0.000 0.436 167 T N 0.853 115.487 114.554 0.133 0.000 2.813 167 T HA 0.337 4.686 4.350 -0.000 0.000 0.297 167 T C 0.082 174.877 174.700 0.159 0.000 1.036 167 T CA -0.623 61.543 62.100 0.110 0.000 1.044 167 T CB 0.787 69.696 68.868 0.070 0.000 0.993 167 T HN 0.594 nan 8.240 nan 0.000 0.535 168 E N 0.743 121.002 120.200 0.097 0.000 2.409 168 E HA 0.071 4.421 4.350 -0.000 0.000 0.257 168 E C 0.289 176.857 176.600 -0.053 0.000 1.150 168 E CA -0.206 56.245 56.400 0.086 0.000 0.942 168 E CB 0.429 30.157 29.700 0.047 0.000 0.979 168 E HN 0.711 nan 8.360 nan 0.000 0.447 169 Q N 1.002 120.692 119.800 -0.184 0.000 2.361 169 Q HA -0.068 4.272 4.340 -0.000 0.000 0.276 169 Q C -0.586 175.243 176.000 -0.285 0.000 1.022 169 Q CA 0.235 55.730 55.803 -0.513 0.000 0.898 169 Q CB 0.479 28.933 28.738 -0.473 0.000 1.246 169 Q HN 0.315 nan 8.270 nan 0.000 0.410 170 D N 0.444 120.664 120.400 -0.300 0.000 2.389 170 D HA 0.002 4.642 4.640 -0.000 0.000 0.247 170 D C 0.607 176.807 176.300 -0.166 0.000 1.128 170 D CA 0.277 54.169 54.000 -0.180 0.000 0.884 170 D CB 0.938 41.646 40.800 -0.154 0.000 1.194 170 D HN 0.536 nan 8.370 nan 0.000 0.441 171 S N 2.220 117.854 115.700 -0.109 0.000 2.428 171 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 171 S C 2.122 176.667 174.600 -0.091 0.000 1.014 171 S CA 0.899 59.044 58.200 -0.092 0.000 0.957 171 S CB -0.470 62.703 63.200 -0.044 0.000 0.784 171 S HN 0.548 nan 8.310 nan 0.000 0.499 172 K N 2.407 122.759 120.400 -0.080 0.000 1.991 172 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 172 K C 1.595 178.140 176.600 -0.091 0.000 1.045 172 K CA 1.647 57.893 56.287 -0.069 0.000 0.937 172 K CB -1.230 31.241 32.500 -0.048 0.000 0.720 172 K HN 0.740 nan 8.250 nan 0.000 0.438 173 D N -2.611 117.724 120.400 -0.107 0.000 2.469 173 D HA 0.162 4.802 4.640 -0.000 0.000 0.213 173 D C -0.019 176.175 176.300 -0.176 0.000 1.135 173 D CA 0.629 54.559 54.000 -0.117 0.000 0.834 173 D CB 0.244 41.000 40.800 -0.074 0.000 1.009 173 D HN 0.163 nan 8.370 nan 0.000 0.507 174 S N -0.564 114.999 115.700 -0.229 0.000 3.561 174 S HA -0.178 4.292 4.470 -0.000 0.000 0.318 174 S C 0.560 174.961 174.600 -0.331 0.000 1.181 174 S CA 1.041 59.048 58.200 -0.322 0.000 0.916 174 S CB -2.621 60.353 63.200 -0.376 0.000 0.966 174 S HN 0.852 nan 8.310 nan 0.000 0.550 175 T N -1.391 113.002 114.554 -0.268 0.000 2.897 175 T HA 0.745 5.095 4.350 -0.000 0.000 0.278 175 T C -0.216 174.200 174.700 -0.472 0.000 0.981 175 T CA -0.614 61.354 62.100 -0.221 0.000 0.973 175 T CB 0.949 69.764 68.868 -0.088 0.000 1.092 175 T HN 0.181 nan 8.240 nan 0.000 0.543 176 Y N -0.660 119.425 120.300 -0.357 0.000 2.528 176 Y HA 0.655 5.205 4.550 -0.000 0.000 0.335 176 Y C 0.593 176.170 175.900 -0.539 0.000 1.093 176 Y CA -0.847 56.972 58.100 -0.469 0.000 1.134 176 Y CB 2.439 40.513 38.460 -0.642 0.000 1.253 176 Y HN 0.766 nan 8.280 nan 0.000 0.478 177 S N 1.563 117.245 115.700 -0.030 0.000 2.599 177 S HA 0.762 5.232 4.470 -0.000 0.000 0.287 177 S C -1.757 173.023 174.600 0.299 0.000 1.105 177 S CA -0.826 57.498 58.200 0.206 0.000 0.899 177 S CB 2.083 65.390 63.200 0.179 0.000 1.100 177 S HN 0.566 nan 8.310 nan 0.000 0.482 178 L N 2.029 123.499 121.223 0.412 0.000 2.493 178 L HA 0.663 5.003 4.340 -0.000 0.000 0.265 178 L C -0.839 176.172 176.870 0.236 0.000 0.954 178 L CA -0.242 54.787 54.840 0.316 0.000 0.844 178 L CB 1.920 44.213 42.059 0.389 0.000 1.302 178 L HN 0.783 nan 8.230 nan 0.000 0.405 179 S N 2.307 118.124 115.700 0.194 0.000 2.489 179 S HA 0.705 5.175 4.470 -0.000 0.000 0.291 179 S C -0.485 174.237 174.600 0.204 0.000 1.151 179 S CA -0.554 57.765 58.200 0.199 0.000 1.082 179 S CB 1.748 65.048 63.200 0.166 0.000 1.019 179 S HN 0.657 nan 8.310 nan 0.000 0.492 180 S N 2.184 118.047 115.700 0.271 0.000 2.596 180 S HA 0.578 5.048 4.470 -0.000 0.000 0.318 180 S C -0.875 174.020 174.600 0.492 0.000 1.097 180 S CA -0.510 57.911 58.200 0.370 0.000 1.080 180 S CB 0.639 64.086 63.200 0.412 0.000 0.991 180 S HN 0.810 nan 8.310 nan 0.000 0.471 181 T N 5.534 120.249 114.554 0.269 0.000 2.770 181 T HA 0.417 4.767 4.350 -0.000 0.000 0.283 181 T C -0.663 173.959 174.700 -0.130 0.000 0.988 181 T CA -0.412 61.745 62.100 0.094 0.000 0.957 181 T CB 0.927 69.825 68.868 0.050 0.000 0.930 181 T HN 0.553 nan 8.240 nan 0.000 0.443 182 L N 4.298 125.232 121.223 -0.481 0.000 2.257 182 L HA 0.518 4.858 4.340 -0.000 0.000 0.290 182 L C -0.237 176.424 176.870 -0.348 0.000 1.044 182 L CA 0.188 54.632 54.840 -0.661 0.000 0.810 182 L CB 0.796 42.012 42.059 -1.405 0.000 1.193 182 L HN 0.552 nan 8.230 nan 0.000 0.425 183 T N 6.787 121.218 114.554 -0.205 0.000 2.788 183 T HA 0.534 4.884 4.350 -0.000 0.000 0.296 183 T C -0.011 174.641 174.700 -0.081 0.000 1.009 183 T CA -0.334 61.688 62.100 -0.131 0.000 0.949 183 T CB 0.376 69.192 68.868 -0.087 0.000 0.946 183 T HN 0.426 nan 8.240 nan 0.000 0.453 184 L N 1.503 122.691 121.223 -0.059 0.000 2.335 184 L HA 0.740 5.080 4.340 -0.000 0.000 0.268 184 L C 1.157 178.038 176.870 0.018 0.000 1.016 184 L CA -1.258 53.592 54.840 0.018 0.000 0.805 184 L CB 0.786 42.918 42.059 0.121 0.000 1.311 184 L HN 0.643 nan 8.230 nan 0.000 0.456 185 S N 0.144 115.876 115.700 0.053 0.000 2.564 185 S HA 0.086 4.556 4.470 -0.000 0.000 0.278 185 S C 0.993 175.650 174.600 0.094 0.000 1.333 185 S CA -0.258 57.974 58.200 0.052 0.000 1.048 185 S CB 0.457 63.689 63.200 0.054 0.000 0.900 185 S HN 0.680 nan 8.310 nan 0.000 0.505 186 K N 1.508 121.950 120.400 0.070 0.000 2.113 186 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 186 K C 2.092 178.779 176.600 0.144 0.000 1.047 186 K CA 1.662 58.019 56.287 0.116 0.000 0.928 186 K CB -0.478 32.061 32.500 0.066 0.000 0.716 186 K HN 0.774 nan 8.250 nan 0.000 0.446 187 A N 1.722 124.598 122.820 0.093 0.000 1.883 187 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 187 A C 1.647 179.284 177.584 0.089 0.000 1.186 187 A CA 2.119 54.199 52.037 0.073 0.000 0.624 187 A CB -0.503 18.526 19.000 0.048 0.000 0.822 187 A HN 0.423 nan 8.150 nan 0.000 0.444 188 D N -2.071 118.405 120.400 0.126 0.000 2.183 188 D HA -0.089 4.550 4.640 -0.000 0.000 0.203 188 D C 1.651 178.120 176.300 0.282 0.000 0.969 188 D CA 1.200 55.306 54.000 0.175 0.000 0.842 188 D CB -0.452 40.456 40.800 0.180 0.000 0.957 188 D HN 0.596 nan 8.370 nan 0.000 0.484 189 Y N 2.090 122.484 120.300 0.156 0.000 2.181 189 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 189 Y C 1.914 177.929 175.900 0.192 0.000 1.146 189 Y CA 1.352 59.567 58.100 0.193 0.000 1.164 189 Y CB 0.158 38.640 38.460 0.038 0.000 0.982 189 Y HN -0.167 nan 8.280 nan 0.000 0.515 190 E N 0.328 120.574 120.200 0.076 0.000 2.347 190 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 190 E C 1.855 178.410 176.600 -0.075 0.000 1.008 190 E CA 0.807 57.192 56.400 -0.025 0.000 0.852 190 E CB -0.127 29.595 29.700 0.038 0.000 0.783 190 E HN 0.560 nan 8.360 nan 0.000 0.505 191 K N -0.163 120.176 120.400 -0.100 0.000 2.217 191 K HA -0.034 4.285 4.320 -0.000 0.000 0.202 191 K C 0.727 177.043 176.600 -0.473 0.000 1.051 191 K CA 0.770 56.875 56.287 -0.302 0.000 0.952 191 K CB 0.160 32.411 32.500 -0.415 0.000 0.736 191 K HN 0.177 nan 8.250 nan 0.000 0.453 192 H N -0.957 118.095 119.070 -0.030 0.000 2.731 192 H HA 0.176 4.732 4.556 -0.000 0.000 0.368 192 H C 0.423 175.718 175.328 -0.056 0.000 1.168 192 H CA -0.423 55.574 56.048 -0.086 0.000 1.181 192 H CB 2.286 31.934 29.762 -0.190 0.000 1.743 192 H HN -0.144 nan 8.280 nan 0.000 0.547 193 K N 0.962 121.371 120.400 0.016 0.000 2.214 193 K HA 0.163 4.483 4.320 -0.000 0.000 0.210 193 K C -0.123 176.464 176.600 -0.022 0.000 1.036 193 K CA 0.266 56.563 56.287 0.017 0.000 0.958 193 K CB 0.468 32.965 32.500 -0.005 0.000 0.973 193 K HN 0.220 nan 8.250 nan 0.000 0.466 194 V N 2.794 122.602 119.914 -0.176 0.000 2.461 194 V HA 0.186 4.306 4.120 -0.000 0.000 0.275 194 V C -0.989 174.806 176.094 -0.499 0.000 1.047 194 V CA -0.334 61.825 62.300 -0.236 0.000 0.955 194 V CB 0.355 32.079 31.823 -0.165 0.000 0.988 194 V HN 0.169 nan 8.190 nan 0.000 0.471 195 Y N 2.759 122.774 120.300 -0.474 0.000 2.341 195 Y HA 0.729 5.279 4.550 -0.000 0.000 0.338 195 Y C 0.258 176.033 175.900 -0.209 0.000 0.965 195 Y CA -0.518 57.358 58.100 -0.373 0.000 1.108 195 Y CB 2.123 40.184 38.460 -0.665 0.000 1.180 195 Y HN 0.730 nan 8.280 nan 0.000 0.458 196 A N 2.252 125.135 122.820 0.104 0.000 2.408 196 A HA 0.656 4.976 4.320 -0.000 0.000 0.295 196 A C -0.916 176.602 177.584 -0.109 0.000 1.040 196 A CA -0.791 51.251 52.037 0.010 0.000 0.707 196 A CB 0.155 19.117 19.000 -0.063 0.000 1.235 196 A HN 0.939 nan 8.150 nan 0.000 0.418 197 c N 1.400 119.760 118.600 -0.401 0.000 2.319 197 c HA 0.828 5.398 4.570 -0.000 0.000 0.335 197 c C -0.115 173.726 174.090 -0.414 0.000 1.274 197 c CA -0.611 55.245 56.329 -0.788 0.000 1.806 197 c CB 0.405 42.118 42.510 -1.327 0.000 2.329 197 c HN 0.930 nan 8.230 nan 0.000 0.524 198 E N 2.722 122.713 120.200 -0.348 0.000 2.145 198 E HA 0.571 4.921 4.350 -0.000 0.000 0.270 198 E C -1.320 175.150 176.600 -0.217 0.000 0.906 198 E CA -0.429 55.837 56.400 -0.223 0.000 0.761 198 E CB 1.641 31.247 29.700 -0.157 0.000 1.116 198 E HN 0.737 nan 8.360 nan 0.000 0.408 199 V N 4.206 124.005 119.914 -0.192 0.000 2.370 199 V HA 0.281 4.401 4.120 -0.000 0.000 0.283 199 V C -0.046 175.974 176.094 -0.123 0.000 1.023 199 V CA -0.550 61.642 62.300 -0.179 0.000 0.857 199 V CB 1.638 33.334 31.823 -0.212 0.000 0.985 199 V HN 0.706 nan 8.190 nan 0.000 0.443 200 T N 4.627 119.122 114.554 -0.098 0.000 2.756 200 T HA 0.497 4.847 4.350 -0.000 0.000 0.290 200 T C -0.780 173.912 174.700 -0.013 0.000 0.985 200 T CA -0.172 61.893 62.100 -0.057 0.000 0.955 200 T CB 0.322 69.156 68.868 -0.055 0.000 0.930 200 T HN 0.817 nan 8.240 nan 0.000 0.451 201 H N 1.530 120.531 119.070 -0.115 0.000 2.768 201 H HA 0.304 4.859 4.556 -0.000 0.000 0.371 201 H C 1.174 176.473 175.328 -0.047 0.000 1.151 201 H CA -0.841 55.148 56.048 -0.097 0.000 1.165 201 H CB 1.629 31.302 29.762 -0.148 0.000 1.722 201 H HN 0.534 nan 8.280 nan 0.000 0.543 202 Q N 2.208 121.628 119.800 -0.634 0.000 2.291 202 Q HA -0.040 4.300 4.340 -0.000 0.000 0.206 202 Q C 1.194 177.030 176.000 -0.273 0.000 0.976 202 Q CA 1.423 56.993 55.803 -0.388 0.000 0.875 202 Q CB -0.078 28.461 28.738 -0.332 0.000 0.927 202 Q HN 0.764 nan 8.270 nan 0.000 0.450 203 G N 1.232 109.844 108.800 -0.313 0.000 2.598 203 G HA2 0.095 4.055 3.960 -0.000 0.000 0.215 203 G HA3 0.095 4.055 3.960 -0.000 0.000 0.215 203 G C 0.437 175.384 174.900 0.079 0.000 1.131 203 G CA -0.094 45.044 45.100 0.064 0.000 0.785 203 G HN 0.176 nan 8.290 nan 0.000 0.539 204 L N 1.111 122.358 121.223 0.040 0.000 2.309 204 L HA 0.241 4.581 4.340 -0.000 0.000 0.282 204 L C 1.688 178.549 176.870 -0.015 0.000 1.036 204 L CA -0.539 54.311 54.840 0.016 0.000 0.806 204 L CB 2.034 44.098 42.059 0.008 0.000 1.220 204 L HN 0.149 nan 8.230 nan 0.000 0.429 205 S N 0.174 115.866 115.700 -0.014 0.000 2.428 205 S HA -0.013 4.457 4.470 -0.000 0.000 0.230 205 S C 0.670 175.255 174.600 -0.026 0.000 1.014 205 S CA 0.421 58.609 58.200 -0.019 0.000 0.957 205 S CB -0.113 63.078 63.200 -0.014 0.000 0.784 205 S HN 0.726 nan 8.310 nan 0.000 0.499 206 S N 0.125 115.808 115.700 -0.029 0.000 2.570 206 S HA 0.673 5.143 4.470 -0.000 0.000 0.270 206 S C -3.558 171.016 174.600 -0.043 0.000 1.149 206 S CA -1.546 56.633 58.200 -0.035 0.000 0.837 206 S CB 0.789 63.969 63.200 -0.033 0.000 1.124 206 S HN 0.024 nan 8.310 nan 0.000 0.465 207 P HA 0.322 nan 4.420 nan 0.000 0.268 207 P C -1.072 176.183 177.300 -0.076 0.000 1.205 207 P CA -0.428 62.633 63.100 -0.065 0.000 0.771 207 P CB 0.442 32.100 31.700 -0.070 0.000 0.858 208 V N 3.672 123.530 119.914 -0.094 0.000 2.370 208 V HA 0.251 4.371 4.120 -0.000 0.000 0.279 208 V C 0.173 176.189 176.094 -0.131 0.000 1.029 208 V CA -0.044 62.191 62.300 -0.109 0.000 0.870 208 V CB 1.264 33.014 31.823 -0.121 0.000 0.984 208 V HN 0.537 nan 8.190 nan 0.000 0.451 209 T N 6.037 120.520 114.554 -0.117 0.000 2.758 209 T HA 0.450 4.800 4.350 -0.000 0.000 0.285 209 T C -0.268 174.366 174.700 -0.111 0.000 0.981 209 T CA -0.811 61.214 62.100 -0.125 0.000 0.965 209 T CB 0.902 69.709 68.868 -0.103 0.000 0.927 209 T HN 0.389 nan 8.240 nan 0.000 0.448 210 K N 2.577 122.903 120.400 -0.123 0.000 2.138 210 K HA 0.756 5.076 4.320 -0.000 0.000 0.263 210 K C -0.088 176.500 176.600 -0.020 0.000 0.965 210 K CA -0.657 55.584 56.287 -0.076 0.000 0.868 210 K CB 1.887 34.328 32.500 -0.099 0.000 1.083 210 K HN 0.805 nan 8.250 nan 0.000 0.443 211 S N 0.822 116.551 115.700 0.048 0.000 2.625 211 S HA 0.822 5.292 4.470 -0.000 0.000 0.271 211 S C -0.907 173.821 174.600 0.213 0.000 1.161 211 S CA -0.997 57.253 58.200 0.083 0.000 0.820 211 S CB 1.192 64.386 63.200 -0.009 0.000 1.137 211 S HN 0.536 nan 8.310 nan 0.000 0.470 212 F N -1.008 119.030 119.950 0.146 0.000 2.686 212 F HA 0.829 5.356 4.527 -0.000 0.000 0.311 212 F C -1.648 174.258 175.800 0.177 0.000 1.128 212 F CA -1.089 56.994 58.000 0.139 0.000 0.946 212 F CB 0.761 39.846 39.000 0.143 0.000 1.336 212 F HN 0.498 nan 8.300 nan 0.000 0.457 213 N N 1.049 119.939 118.700 0.316 0.000 2.400 213 N HA 0.343 5.082 4.740 -0.000 0.000 0.288 213 N C -1.151 174.601 175.510 0.404 0.000 1.024 213 N CA -0.790 52.391 53.050 0.218 0.000 0.894 213 N CB 1.666 40.232 38.487 0.132 0.000 1.173 213 N HN 0.670 nan 8.380 nan 0.000 0.487 214 R N 2.022 122.719 120.500 0.328 0.000 2.446 214 R HA 0.334 4.674 4.340 -0.000 0.000 0.314 214 R C 0.502 176.902 176.300 0.167 0.000 1.003 214 R CA 0.665 56.936 56.100 0.286 0.000 1.018 214 R CB -0.677 29.644 30.300 0.035 0.000 0.945 214 R HN 0.812 nan 8.270 nan 0.000 0.419 215 G N 0.000 108.900 108.800 0.167 0.000 5.446 215 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 215 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 215 G CA 0.000 45.164 45.100 0.107 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925