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 1yrh_1_H DATA FIRST_RESID 3 DATA SEQUENCE APVKLAIVFY SSTGTGYAXA QEAAEAGRAA GAEVRLLKVR ETAPQDVIDG DATA SEQUENCE QDAWKANIEA XKDVPEATPA DLEWAEAIVF SSPTRFGGAT SQXRAFIDTL DATA SEQUENCE GGLWSSGKLA NKTFSAXTSA QNVNGGQETT LQTLYXTAXH WGAVLTPPGY DATA SEQUENCE TDEVIFKSGG NPYGASVTAN GQPLLENDRA SIRHQVRRQV ELTAKLLEGG DATA SEQUENCE S 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.578 177.584 -0.009 0.000 1.274 3 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 3 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 4 P HA 0.470 nan 4.420 nan 0.000 0.272 4 P C -0.233 177.048 177.300 -0.032 0.000 1.254 4 P CA -0.277 62.821 63.100 -0.005 0.000 0.795 4 P CB 0.262 31.973 31.700 0.018 0.000 1.022 5 V N 0.889 120.781 119.914 -0.037 0.000 2.583 5 V HA 0.116 4.236 4.120 -0.000 0.000 0.287 5 V C 0.794 176.816 176.094 -0.120 0.000 1.051 5 V CA -0.352 61.901 62.300 -0.079 0.000 1.010 5 V CB 0.420 32.210 31.823 -0.055 0.000 0.988 5 V HN 0.440 nan 8.190 nan 0.000 0.478 6 K N 4.771 124.998 120.400 -0.288 0.000 2.250 6 K HA 0.460 4.780 4.320 -0.000 0.000 0.280 6 K C -0.888 175.449 176.600 -0.439 0.000 1.098 6 K CA -0.476 55.432 56.287 -0.632 0.000 0.916 6 K CB 0.931 32.610 32.500 -1.368 0.000 1.209 6 K HN 0.406 nan 8.250 nan 0.000 0.461 7 L N 2.808 123.996 121.223 -0.058 0.000 2.298 7 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 7 L C -0.864 176.206 176.870 0.333 0.000 1.013 7 L CA -0.297 54.603 54.840 0.101 0.000 0.824 7 L CB 1.252 43.362 42.059 0.084 0.000 1.221 7 L HN 0.665 nan 8.230 nan 0.000 0.418 8 A N 6.588 129.606 122.820 0.331 0.000 2.292 8 A HA 0.725 5.045 4.320 -0.000 0.000 0.319 8 A C -0.540 177.196 177.584 0.253 0.000 1.206 8 A CA -0.472 51.787 52.037 0.371 0.000 0.835 8 A CB 0.340 19.595 19.000 0.424 0.000 1.164 8 A HN 0.683 nan 8.150 nan 0.000 0.505 9 I N 3.722 124.419 120.570 0.211 0.000 2.390 9 I HA 0.244 4.414 4.170 -0.000 0.000 0.283 9 I C -0.878 175.368 176.117 0.215 0.000 1.016 9 I CA -0.564 60.850 61.300 0.190 0.000 1.151 9 I CB 1.564 39.639 38.000 0.125 0.000 1.293 9 I HN 0.255 nan 8.210 nan 0.000 0.458 10 V N 7.719 127.740 119.914 0.178 0.000 2.311 10 V HA 0.387 4.507 4.120 -0.000 0.000 0.275 10 V C -0.350 175.736 176.094 -0.013 0.000 1.022 10 V CA -0.538 61.732 62.300 -0.051 0.000 0.830 10 V CB 0.634 32.259 31.823 -0.331 0.000 1.012 10 V HN 0.532 nan 8.190 nan 0.000 0.452 11 F N 4.019 123.887 119.950 -0.136 0.000 2.551 11 F HA 0.794 5.321 4.527 -0.000 0.000 0.316 11 F C -1.284 174.492 175.800 -0.040 0.000 1.089 11 F CA -1.418 56.547 58.000 -0.058 0.000 0.915 11 F CB 1.436 40.427 39.000 -0.014 0.000 1.186 11 F HN 0.403 nan 8.300 nan 0.000 0.456 12 Y N 2.181 122.387 120.300 -0.156 0.000 2.360 12 Y HA 0.647 5.197 4.550 -0.000 0.000 0.337 12 Y C -0.783 175.122 175.900 0.008 0.000 1.039 12 Y CA -0.564 57.410 58.100 -0.209 0.000 1.109 12 Y CB 1.759 40.127 38.460 -0.153 0.000 1.201 12 Y HN 0.895 nan 8.280 nan 0.000 0.458 13 S N 3.190 118.375 115.700 -0.858 0.000 2.619 13 S HA 0.389 4.859 4.470 -0.000 0.000 0.280 13 S C -0.239 173.845 174.600 -0.860 0.000 1.150 13 S CA -0.462 57.446 58.200 -0.486 0.000 0.978 13 S CB 1.460 64.656 63.200 -0.006 0.000 1.041 13 S HN 0.826 nan 8.310 nan 0.000 0.485 14 S N 2.147 117.487 115.700 -0.599 0.000 2.341 14 S HA -0.007 4.463 4.470 -0.000 0.000 0.216 14 S C 1.682 176.012 174.600 -0.450 0.000 1.034 14 S CA 1.479 59.263 58.200 -0.692 0.000 0.964 14 S CB -0.122 62.502 63.200 -0.960 0.000 0.882 14 S HN 0.953 nan 8.310 nan 0.000 0.469 15 T N -2.610 111.778 114.554 -0.278 0.000 3.145 15 T HA 0.577 4.927 4.350 -0.000 0.000 0.281 15 T C 0.996 175.686 174.700 -0.017 0.000 1.003 15 T CA 0.734 62.774 62.100 -0.100 0.000 0.901 15 T CB 0.884 69.698 68.868 -0.090 0.000 1.112 15 T HN 0.518 nan 8.240 nan 0.000 0.535 16 G N 0.819 109.618 108.800 -0.001 0.000 2.481 16 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.200 16 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.200 16 G C 1.069 176.013 174.900 0.073 0.000 1.012 16 G CA 0.328 45.482 45.100 0.091 0.000 0.676 16 G HN 0.408 nan 8.290 nan 0.000 0.488 17 T N 1.332 115.899 114.554 0.020 0.000 2.684 17 T HA 0.012 4.362 4.350 -0.000 0.000 0.267 17 T C 2.490 177.202 174.700 0.018 0.000 1.036 17 T CA 2.537 64.641 62.100 0.007 0.000 1.148 17 T CB -0.801 68.066 68.868 -0.003 0.000 0.863 17 T HN 0.962 nan 8.240 nan 0.000 0.436 18 G N 0.073 108.905 108.800 0.054 0.000 2.440 18 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 18 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 18 G C 1.417 176.362 174.900 0.074 0.000 1.154 18 G CA 0.862 46.027 45.100 0.110 0.000 0.767 18 G HN 0.495 nan 8.290 nan 0.000 0.552 19 Y N 2.128 122.398 120.300 -0.051 0.000 2.163 19 Y HA 0.325 4.875 4.550 -0.000 0.000 0.288 19 Y C 2.219 177.960 175.900 -0.264 0.000 1.136 19 Y CA -0.014 57.954 58.100 -0.220 0.000 1.147 19 Y CB -0.910 37.548 38.460 -0.003 0.000 0.987 19 Y HN 0.326 nan 8.280 nan 0.000 0.509 23 Q N 0.033 119.603 119.800 -0.383 0.000 2.096 23 Q HA -0.241 4.098 4.340 -0.000 0.000 0.204 23 Q C 1.802 177.691 176.000 -0.185 0.000 0.982 23 Q CA 1.927 57.556 55.803 -0.290 0.000 0.850 23 Q CB -0.091 28.418 28.738 -0.382 0.000 0.901 23 Q HN 0.675 nan 8.270 nan 0.000 0.422 24 E N 0.548 120.644 120.200 -0.174 0.000 2.077 24 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 24 E C 1.740 178.291 176.600 -0.082 0.000 0.989 24 E CA 1.387 57.720 56.400 -0.112 0.000 0.800 24 E CB -0.220 29.421 29.700 -0.099 0.000 0.746 24 E HN 0.354 nan 8.360 nan 0.000 0.452 25 A N 0.455 123.222 122.820 -0.088 0.000 1.930 25 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 25 A C 2.374 179.932 177.584 -0.042 0.000 1.175 25 A CA 1.925 53.927 52.037 -0.058 0.000 0.627 25 A CB -0.808 18.160 19.000 -0.054 0.000 0.815 25 A HN 0.362 nan 8.150 nan 0.000 0.443 26 A N -0.591 122.196 122.820 -0.055 0.000 1.897 26 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 26 A C 1.933 179.506 177.584 -0.019 0.000 1.181 26 A CA 1.478 53.501 52.037 -0.024 0.000 0.620 26 A CB -0.333 18.648 19.000 -0.032 0.000 0.821 26 A HN 0.384 nan 8.150 nan 0.000 0.443 27 E N 0.295 120.472 120.200 -0.039 0.000 2.072 27 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 27 E C 2.325 178.914 176.600 -0.019 0.000 0.985 27 E CA 1.241 57.623 56.400 -0.030 0.000 0.801 27 E CB -0.735 28.939 29.700 -0.044 0.000 0.750 27 E HN 0.543 nan 8.360 nan 0.000 0.452 28 A N 1.114 123.920 122.820 -0.024 0.000 1.908 28 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 28 A C 2.488 180.065 177.584 -0.011 0.000 1.181 28 A CA 2.129 54.156 52.037 -0.017 0.000 0.627 28 A CB -1.131 17.856 19.000 -0.022 0.000 0.818 28 A HN 0.345 nan 8.150 nan 0.000 0.445 29 G N -0.927 107.869 108.800 -0.006 0.000 2.404 29 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.215 29 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.215 29 G C 1.761 176.670 174.900 0.015 0.000 1.174 29 G CA 1.006 46.109 45.100 0.006 0.000 0.780 29 G HN 0.544 nan 8.290 nan 0.000 0.537 30 R N 0.416 120.927 120.500 0.018 0.000 2.081 30 R HA 0.018 4.358 4.340 -0.000 0.000 0.235 30 R C 2.888 179.197 176.300 0.014 0.000 1.131 30 R CA 1.401 57.515 56.100 0.024 0.000 0.960 30 R CB -0.353 29.961 30.300 0.022 0.000 0.856 30 R HN 0.297 nan 8.270 nan 0.000 0.436 31 A N 0.417 123.240 122.820 0.006 0.000 1.972 31 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 31 A C 2.096 179.682 177.584 0.004 0.000 1.169 31 A CA 1.619 53.657 52.037 0.003 0.000 0.635 31 A CB -0.510 18.489 19.000 -0.001 0.000 0.810 31 A HN 0.489 nan 8.150 nan 0.000 0.446 32 A N -2.084 120.737 122.820 0.002 0.000 2.238 32 A HA 0.427 4.747 4.320 -0.000 0.000 0.208 32 A C 1.642 179.227 177.584 0.002 0.000 1.177 32 A CA 1.209 53.245 52.037 -0.001 0.000 0.804 32 A CB -0.768 18.227 19.000 -0.009 0.000 0.823 32 A HN 1.798 nan 8.150 nan 0.000 0.482 33 G N -2.425 106.380 108.800 0.008 0.000 2.211 33 G HA2 0.163 4.123 3.960 -0.000 0.000 0.201 33 G HA3 0.163 4.123 3.960 -0.000 0.000 0.201 33 G C 0.426 175.336 174.900 0.016 0.000 0.997 33 G CA 0.046 45.152 45.100 0.010 0.000 0.652 33 G HN 1.446 nan 8.290 nan 0.000 0.500 34 A N 0.132 122.964 122.820 0.021 0.000 2.304 34 A HA 0.677 4.997 4.320 -0.000 0.000 0.271 34 A C 0.344 177.968 177.584 0.067 0.000 1.091 34 A CA 0.524 52.581 52.037 0.033 0.000 0.812 34 A CB 0.567 19.587 19.000 0.033 0.000 1.056 34 A HN 0.628 nan 8.150 nan 0.000 0.489 35 E N 1.344 121.604 120.200 0.101 0.000 2.046 35 E HA 0.477 4.827 4.350 -0.000 0.000 0.279 35 E C -1.325 175.460 176.600 0.307 0.000 0.989 35 E CA -0.376 56.139 56.400 0.191 0.000 0.798 35 E CB 0.636 30.481 29.700 0.241 0.000 1.086 35 E HN 0.368 nan 8.360 nan 0.000 0.399 36 V N 5.321 125.373 119.914 0.230 0.000 2.483 36 V HA 0.456 4.576 4.120 -0.000 0.000 0.295 36 V C 0.084 176.284 176.094 0.176 0.000 1.035 36 V CA -0.746 61.688 62.300 0.223 0.000 0.896 36 V CB 1.655 33.548 31.823 0.117 0.000 0.986 36 V HN 0.660 nan 8.190 nan 0.000 0.447 37 R N 3.367 123.982 120.500 0.192 0.000 2.388 37 R HA 0.494 4.834 4.340 -0.000 0.000 0.314 37 R C -1.315 175.040 176.300 0.091 0.000 0.959 37 R CA -0.832 55.289 56.100 0.036 0.000 0.851 37 R CB 1.749 31.969 30.300 -0.134 0.000 1.168 37 R HN 0.516 nan 8.270 nan 0.000 0.472 38 L N 5.464 126.731 121.223 0.073 0.000 2.276 38 L HA 0.450 4.790 4.340 -0.000 0.000 0.286 38 L C -1.300 175.664 176.870 0.157 0.000 1.061 38 L CA -0.047 54.867 54.840 0.124 0.000 0.807 38 L CB 0.782 42.896 42.059 0.091 0.000 1.177 38 L HN 0.518 nan 8.230 nan 0.000 0.429 39 L N 5.968 127.321 121.223 0.216 0.000 2.476 39 L HA 0.477 4.817 4.340 -0.000 0.000 0.269 39 L C -0.580 176.237 176.870 -0.089 0.000 0.965 39 L CA -0.868 54.005 54.840 0.055 0.000 0.845 39 L CB 1.750 43.784 42.059 -0.042 0.000 1.259 39 L HN 0.578 nan 8.230 nan 0.000 0.403 40 K N 2.337 122.568 120.400 -0.283 0.000 2.205 40 K HA 0.548 4.868 4.320 -0.000 0.000 0.279 40 K C -0.448 175.830 176.600 -0.537 0.000 1.027 40 K CA -0.701 55.131 56.287 -0.759 0.000 0.932 40 K CB 1.824 33.953 32.500 -0.619 0.000 1.032 40 K HN 0.228 nan 8.250 nan 0.000 0.466 41 V N 3.600 123.174 119.914 -0.566 0.000 2.740 41 V HA 0.005 4.125 4.120 -0.000 0.000 0.303 41 V C 0.937 176.948 176.094 -0.138 0.000 1.054 41 V CA -0.283 61.813 62.300 -0.341 0.000 1.106 41 V CB 0.607 32.309 31.823 -0.202 0.000 0.957 41 V HN 0.848 nan 8.190 nan 0.000 0.486 42 R N 2.999 123.456 120.500 -0.072 0.000 2.590 42 R HA 0.125 4.465 4.340 -0.000 0.000 0.274 42 R C -0.051 176.292 176.300 0.072 0.000 1.061 42 R CA -0.488 55.606 56.100 -0.010 0.000 1.081 42 R CB 0.521 30.826 30.300 0.009 0.000 0.984 42 R HN 0.762 nan 8.270 nan 0.000 0.448 43 E N 1.664 121.919 120.200 0.091 0.000 2.259 43 E HA 0.029 4.379 4.350 -0.000 0.000 0.281 43 E C 0.216 176.867 176.600 0.085 0.000 1.037 43 E CA 0.099 56.598 56.400 0.166 0.000 0.854 43 E CB 1.354 31.144 29.700 0.150 0.000 1.051 43 E HN 0.690 nan 8.360 nan 0.000 0.409 44 T N 0.989 115.592 114.554 0.082 0.000 2.990 44 T HA 0.381 4.731 4.350 -0.000 0.000 0.249 44 T C 0.814 175.536 174.700 0.037 0.000 1.039 44 T CA 0.131 62.254 62.100 0.038 0.000 1.036 44 T CB 0.211 69.088 68.868 0.015 0.000 0.994 44 T HN 0.421 nan 8.240 nan 0.000 0.489 45 A N 4.303 127.171 122.820 0.080 0.000 2.520 45 A HA 0.528 4.848 4.320 -0.000 0.000 0.245 45 A C -1.816 175.733 177.584 -0.058 0.000 1.072 45 A CA -1.211 50.855 52.037 0.048 0.000 0.761 45 A CB -0.259 18.833 19.000 0.153 0.000 1.004 45 A HN 0.427 nan 8.150 nan 0.000 0.499 46 P HA 0.049 nan 4.420 nan 0.000 0.272 46 P C 0.286 177.488 177.300 -0.164 0.000 1.230 46 P CA -0.122 62.924 63.100 -0.090 0.000 0.788 46 P CB 0.736 32.401 31.700 -0.059 0.000 0.949 47 Q N 1.860 121.572 119.800 -0.147 0.000 2.096 47 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 47 Q C 1.572 177.455 176.000 -0.194 0.000 0.982 47 Q CA 2.450 58.144 55.803 -0.183 0.000 0.850 47 Q CB -0.990 27.672 28.738 -0.125 0.000 0.901 47 Q HN 0.542 nan 8.270 nan 0.000 0.422 48 D N -1.039 119.281 120.400 -0.133 0.000 2.190 48 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 48 D C 1.666 177.894 176.300 -0.121 0.000 0.992 48 D CA 1.552 55.489 54.000 -0.105 0.000 0.854 48 D CB -0.287 40.474 40.800 -0.065 0.000 0.936 48 D HN 0.277 nan 8.370 nan 0.000 0.462 49 V N 1.137 120.955 119.914 -0.161 0.000 2.488 49 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 49 V C 2.711 178.594 176.094 -0.353 0.000 1.046 49 V CA 0.618 62.826 62.300 -0.152 0.000 1.053 49 V CB -0.332 31.442 31.823 -0.081 0.000 0.679 49 V HN 0.132 nan 8.190 nan 0.000 0.458 50 I N 0.371 120.523 120.570 -0.697 0.000 2.163 50 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 50 I C 2.298 178.156 176.117 -0.432 0.000 1.085 50 I CA 1.764 62.403 61.300 -1.102 0.000 1.347 50 I CB -0.501 36.894 38.000 -1.009 0.000 1.044 50 I HN 0.358 nan 8.210 nan 0.000 0.408 51 D N 0.941 121.189 120.400 -0.254 0.000 2.182 51 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 51 D C 2.168 178.449 176.300 -0.032 0.000 0.986 51 D CA 1.483 55.417 54.000 -0.111 0.000 0.847 51 D CB -0.510 40.236 40.800 -0.089 0.000 0.942 51 D HN 0.471 nan 8.370 nan 0.000 0.467 52 G N 0.597 109.386 108.800 -0.017 0.000 2.728 52 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.224 52 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.224 52 G C 0.790 175.752 174.900 0.102 0.000 1.139 52 G CA 1.221 46.357 45.100 0.060 0.000 0.761 52 G HN 0.320 nan 8.290 nan 0.000 0.621 53 Q N -1.087 118.810 119.800 0.161 0.000 2.345 53 Q HA 0.498 4.838 4.340 -0.000 0.000 0.268 53 Q C 0.202 176.283 176.000 0.135 0.000 1.054 53 Q CA -0.500 55.406 55.803 0.171 0.000 0.835 53 Q CB 2.159 31.052 28.738 0.259 0.000 1.339 53 Q HN 0.111 nan 8.270 nan 0.000 0.447 54 D N 0.872 121.331 120.400 0.099 0.000 2.091 54 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 54 D C 1.439 177.802 176.300 0.105 0.000 0.980 54 D CA 1.490 55.535 54.000 0.076 0.000 0.831 54 D CB 0.120 40.951 40.800 0.052 0.000 0.987 54 D HN 0.678 nan 8.370 nan 0.000 0.460 55 A N 0.046 122.934 122.820 0.113 0.000 2.076 55 A HA -0.184 4.135 4.320 -0.000 0.000 0.220 55 A C 1.860 179.549 177.584 0.175 0.000 1.160 55 A CA 0.943 53.046 52.037 0.110 0.000 0.653 55 A CB -0.845 18.200 19.000 0.075 0.000 0.801 55 A HN 0.417 nan 8.150 nan 0.000 0.455 56 W N 0.840 122.139 121.300 -0.002 0.000 2.441 56 W HA -0.033 4.627 4.660 -0.000 0.000 0.302 56 W C 2.080 178.587 176.519 -0.021 0.000 1.191 56 W CA 1.476 58.815 57.345 -0.011 0.000 1.327 56 W CB -0.573 28.888 29.460 0.002 0.000 1.128 56 W HN 0.349 nan 8.180 nan 0.000 0.522 57 K N 0.620 121.117 120.400 0.161 0.000 2.032 57 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 57 K C 2.280 178.910 176.600 0.050 0.000 1.048 57 K CA 2.352 58.655 56.287 0.027 0.000 0.927 57 K CB -0.671 31.820 32.500 -0.015 0.000 0.712 57 K HN -0.045 nan 8.250 nan 0.000 0.441 58 A N 1.234 124.095 122.820 0.069 0.000 1.881 58 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 58 A C 2.031 179.650 177.584 0.058 0.000 1.215 58 A CA 2.460 54.532 52.037 0.059 0.000 0.648 58 A CB -1.195 17.844 19.000 0.065 0.000 0.832 58 A HN 0.588 nan 8.150 nan 0.000 0.455 59 N N -0.842 117.908 118.700 0.083 0.000 2.494 59 N HA -0.012 4.728 4.740 -0.000 0.000 0.182 59 N C 1.259 176.761 175.510 -0.013 0.000 1.076 59 N CA 0.668 53.746 53.050 0.048 0.000 0.908 59 N CB -0.119 38.403 38.487 0.058 0.000 0.967 59 N HN 0.415 nan 8.380 nan 0.000 0.449 60 I N 0.246 120.836 120.570 0.034 0.000 2.333 60 I HA -0.091 4.079 4.170 -0.000 0.000 0.246 60 I C 2.059 178.144 176.117 -0.053 0.000 1.106 60 I CA 0.885 62.174 61.300 -0.018 0.000 1.411 60 I CB -0.991 37.004 38.000 -0.009 0.000 1.082 60 I HN 0.279 nan 8.210 nan 0.000 0.420 61 E N 1.527 121.710 120.200 -0.027 0.000 2.106 61 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 61 E C 1.260 177.846 176.600 -0.023 0.000 0.984 61 E CA 0.729 57.115 56.400 -0.023 0.000 0.806 61 E CB 0.042 29.739 29.700 -0.005 0.000 0.750 61 E HN 0.407 nan 8.360 nan 0.000 0.458 65 D N 1.773 122.162 120.400 -0.017 0.000 2.350 65 D HA 0.118 4.758 4.640 -0.000 0.000 0.213 65 D C 0.006 176.310 176.300 0.006 0.000 1.031 65 D CA 0.279 54.278 54.000 -0.001 0.000 0.861 65 D CB 0.827 41.637 40.800 0.017 0.000 0.926 65 D HN 0.040 nan 8.370 nan 0.000 0.520 66 V N 4.470 124.386 119.914 0.005 0.000 2.427 66 V HA 0.141 4.260 4.120 -0.000 0.000 0.268 66 V C -1.849 174.236 176.094 -0.015 0.000 1.046 66 V CA -1.248 61.073 62.300 0.034 0.000 0.970 66 V CB 0.891 32.767 31.823 0.087 0.000 1.001 66 V HN -0.004 nan 8.190 nan 0.000 0.476 67 P HA 0.189 nan 4.420 nan 0.000 0.272 67 P C -0.272 176.982 177.300 -0.077 0.000 1.230 67 P CA -0.358 62.714 63.100 -0.046 0.000 0.788 67 P CB 0.896 32.568 31.700 -0.048 0.000 0.949 68 E N 0.136 120.284 120.200 -0.087 0.000 2.331 68 E HA 0.398 4.748 4.350 -0.000 0.000 0.272 68 E C 0.095 176.615 176.600 -0.133 0.000 1.036 68 E CA -0.703 55.624 56.400 -0.122 0.000 0.864 68 E CB 0.837 30.486 29.700 -0.085 0.000 1.035 68 E HN 0.466 nan 8.360 nan 0.000 0.408 69 A N 2.643 125.313 122.820 -0.250 0.000 2.498 69 A HA 0.270 4.590 4.320 -0.000 0.000 0.239 69 A C 0.219 177.786 177.584 -0.028 0.000 1.068 69 A CA 0.134 51.975 52.037 -0.326 0.000 0.766 69 A CB 0.071 18.499 19.000 -0.953 0.000 1.003 69 A HN 0.623 nan 8.150 nan 0.000 0.497 70 T N -0.458 114.206 114.554 0.184 0.000 2.900 70 T HA 0.611 4.960 4.350 -0.000 0.000 0.303 70 T C -2.609 172.292 174.700 0.335 0.000 1.142 70 T CA -1.427 60.867 62.100 0.323 0.000 1.007 70 T CB 1.753 70.701 68.868 0.134 0.000 1.156 70 T HN 0.192 nan 8.240 nan 0.000 0.490 71 P HA 0.009 nan 4.420 nan 0.000 0.219 71 P C 1.681 179.046 177.300 0.107 0.000 1.146 71 P CA 1.271 64.421 63.100 0.084 0.000 0.808 71 P CB -0.253 31.428 31.700 -0.031 0.000 0.779 72 A N 0.419 123.303 122.820 0.106 0.000 1.917 72 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 72 A C 2.009 179.696 177.584 0.173 0.000 1.182 72 A CA 2.175 54.277 52.037 0.109 0.000 0.633 72 A CB -1.396 17.647 19.000 0.072 0.000 0.819 72 A HN 0.130 nan 8.150 nan 0.000 0.448 73 D N -0.169 120.343 120.400 0.185 0.000 2.178 73 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 73 D C 1.933 178.460 176.300 0.379 0.000 0.974 73 D CA 0.980 55.130 54.000 0.251 0.000 0.841 73 D CB -0.203 40.695 40.800 0.162 0.000 0.953 73 D HN 0.509 nan 8.370 nan 0.000 0.478 74 L N 0.504 121.905 121.223 0.297 0.000 2.131 74 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 74 L C 2.486 179.452 176.870 0.159 0.000 1.087 74 L CA 0.665 55.652 54.840 0.245 0.000 0.767 74 L CB -0.354 41.814 42.059 0.182 0.000 0.917 74 L HN -0.050 nan 8.230 nan 0.000 0.441 75 E N 0.085 120.366 120.200 0.135 0.000 2.049 75 E HA -0.310 4.039 4.350 -0.000 0.000 0.198 75 E C 2.005 178.693 176.600 0.148 0.000 1.007 75 E CA 1.992 58.452 56.400 0.100 0.000 0.809 75 E CB -0.270 29.483 29.700 0.089 0.000 0.749 75 E HN 0.430 nan 8.360 nan 0.000 0.450 76 W N 1.536 122.857 121.300 0.035 0.000 2.302 76 W HA -0.189 4.471 4.660 -0.000 0.000 0.320 76 W C 0.610 177.155 176.519 0.044 0.000 1.241 76 W CA 1.712 59.080 57.345 0.038 0.000 1.264 76 W CB -0.622 28.864 29.460 0.044 0.000 1.154 76 W HN 0.064 nan 8.180 nan 0.000 0.483 77 A N 0.685 123.535 122.820 0.050 0.000 2.407 77 A HA 0.172 4.492 4.320 -0.000 0.000 0.248 77 A C 0.832 178.301 177.584 -0.191 0.000 1.082 77 A CA 0.337 52.242 52.037 -0.220 0.000 0.785 77 A CB 0.371 19.458 19.000 0.145 0.000 1.020 77 A HN 0.502 nan 8.150 nan 0.000 0.489 78 E N 0.773 120.817 120.200 -0.260 0.000 2.290 78 E HA 0.283 4.633 4.350 -0.000 0.000 0.197 78 E C 0.522 177.093 176.600 -0.049 0.000 0.948 78 E CA 0.690 57.006 56.400 -0.140 0.000 0.895 78 E CB 0.398 29.993 29.700 -0.174 0.000 0.865 78 E HN 0.724 nan 8.360 nan 0.000 0.486 79 A N 1.325 124.118 122.820 -0.045 0.000 2.350 79 A HA 0.700 5.020 4.320 -0.000 0.000 0.324 79 A C -0.792 176.838 177.584 0.077 0.000 1.118 79 A CA -0.530 51.520 52.037 0.021 0.000 0.783 79 A CB 0.924 19.923 19.000 -0.002 0.000 1.236 79 A HN 0.071 nan 8.150 nan 0.000 0.457 80 I N 1.340 121.974 120.570 0.107 0.000 2.647 80 I HA 0.515 4.685 4.170 -0.000 0.000 0.295 80 I C -1.125 174.978 176.117 -0.023 0.000 1.078 80 I CA -0.918 60.479 61.300 0.161 0.000 1.048 80 I CB 2.464 40.660 38.000 0.327 0.000 1.239 80 I HN 0.328 nan 8.210 nan 0.000 0.421 81 V N 5.682 125.630 119.914 0.056 0.000 2.525 81 V HA 0.441 4.561 4.120 -0.000 0.000 0.299 81 V C -0.876 175.356 176.094 0.230 0.000 1.034 81 V CA -0.542 61.711 62.300 -0.077 0.000 0.863 81 V CB 1.791 33.592 31.823 -0.037 0.000 0.999 81 V HN 0.331 nan 8.190 nan 0.000 0.423 82 F N 2.246 122.059 119.950 -0.227 0.000 2.422 82 F HA 0.718 5.245 4.527 -0.000 0.000 0.333 82 F C 0.639 176.439 175.800 -0.000 0.000 1.095 82 F CA -1.001 57.000 58.000 0.001 0.000 1.038 82 F CB 1.998 41.081 39.000 0.138 0.000 1.156 82 F HN 0.403 nan 8.300 nan 0.000 0.483 83 S N 1.773 117.615 115.700 0.236 0.000 2.733 83 S HA 0.560 5.030 4.470 -0.000 0.000 0.294 83 S C -0.911 173.804 174.600 0.191 0.000 1.149 83 S CA -0.361 57.950 58.200 0.186 0.000 1.034 83 S CB 1.004 64.307 63.200 0.171 0.000 1.015 83 S HN 0.704 nan 8.310 nan 0.000 0.486 84 S N 5.131 120.930 115.700 0.164 0.000 2.570 84 S HA 0.848 5.318 4.470 -0.000 0.000 0.286 84 S C -3.049 171.623 174.600 0.120 0.000 1.099 84 S CA -1.592 56.703 58.200 0.158 0.000 0.913 84 S CB 1.671 64.944 63.200 0.122 0.000 1.085 84 S HN 0.509 nan 8.310 nan 0.000 0.480 85 P HA 0.244 nan 4.420 nan 0.000 0.281 85 P C -0.127 177.181 177.300 0.013 0.000 1.249 85 P CA -0.196 62.935 63.100 0.052 0.000 0.810 85 P CB 0.335 32.055 31.700 0.033 0.000 1.008 86 T N -0.161 114.389 114.554 -0.008 0.000 2.900 86 T HA 0.277 4.627 4.350 -0.000 0.000 0.307 86 T C 0.106 174.740 174.700 -0.111 0.000 1.065 86 T CA -0.361 61.721 62.100 -0.030 0.000 1.105 86 T CB 0.236 69.094 68.868 -0.017 0.000 0.979 86 T HN 0.402 nan 8.240 nan 0.000 0.544 87 R N 1.828 122.249 120.500 -0.130 0.000 2.850 87 R HA 0.391 4.731 4.340 -0.000 0.000 0.266 87 R C -0.947 175.227 176.300 -0.210 0.000 1.782 87 R CA -0.694 55.223 56.100 -0.305 0.000 1.310 87 R CB -0.192 29.970 30.300 -0.229 0.000 1.337 87 R HN 0.682 nan 8.270 nan 0.000 0.546 88 F N 1.476 121.429 119.950 0.004 0.000 3.080 88 F HA -0.225 4.302 4.527 -0.000 0.000 0.292 88 F C 1.241 177.045 175.800 0.008 0.000 0.891 88 F CA 1.270 59.273 58.000 0.005 0.000 1.086 88 F CB -1.773 37.228 39.000 0.002 0.000 1.095 88 F HN 0.846 nan 8.300 nan 0.000 0.633 89 G N -1.319 107.546 108.800 0.109 0.000 2.159 89 G HA2 0.101 4.061 3.960 -0.000 0.000 0.256 89 G HA3 0.101 4.061 3.960 -0.000 0.000 0.256 89 G C 0.549 175.488 174.900 0.064 0.000 0.977 89 G CA 0.175 45.322 45.100 0.079 0.000 0.652 89 G HN 1.541 nan 8.290 nan 0.000 0.531 90 G N -0.822 108.017 108.800 0.064 0.000 2.537 90 G HA2 0.864 4.824 3.960 -0.000 0.000 0.308 90 G HA3 0.864 4.824 3.960 -0.000 0.000 0.308 90 G C 0.263 175.181 174.900 0.029 0.000 1.237 90 G CA 0.214 45.343 45.100 0.048 0.000 0.968 90 G HN 1.441 nan 8.290 nan 0.000 0.481 91 A N 0.218 123.058 122.820 0.034 0.000 2.429 91 A HA 0.551 4.870 4.320 -0.000 0.000 0.242 91 A C 1.295 178.871 177.584 -0.013 0.000 1.088 91 A CA 0.582 52.637 52.037 0.030 0.000 0.784 91 A CB -0.347 18.693 19.000 0.067 0.000 1.038 91 A HN 1.583 nan 8.150 nan 0.000 0.501 92 T N -0.685 113.837 114.554 -0.054 0.000 2.856 92 T HA 0.283 4.633 4.350 -0.000 0.000 0.306 92 T C 1.367 175.986 174.700 -0.135 0.000 1.062 92 T CA 0.091 62.105 62.100 -0.143 0.000 1.083 92 T CB 0.634 69.316 68.868 -0.310 0.000 0.984 92 T HN 1.239 nan 8.240 nan 0.000 0.542 93 S N 1.100 116.716 115.700 -0.141 0.000 2.383 93 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 93 S C 0.956 175.479 174.600 -0.129 0.000 1.026 93 S CA 0.352 58.494 58.200 -0.097 0.000 0.981 93 S CB -0.634 62.528 63.200 -0.063 0.000 0.818 93 S HN 0.801 nan 8.310 nan 0.000 0.472 97 A N 1.059 123.891 122.820 0.021 0.000 1.902 97 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 97 A C 1.857 179.476 177.584 0.059 0.000 1.181 97 A CA 1.652 53.703 52.037 0.023 0.000 0.623 97 A CB -0.614 18.393 19.000 0.011 0.000 0.818 97 A HN 0.215 nan 8.150 nan 0.000 0.443 98 F N 0.732 120.660 119.950 -0.038 0.000 2.102 98 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 98 F C 1.919 177.736 175.800 0.029 0.000 1.105 98 F CA 1.656 59.639 58.000 -0.027 0.000 1.239 98 F CB -0.342 38.611 39.000 -0.078 0.000 0.991 98 F HN 0.175 nan 8.300 nan 0.000 0.474 99 I N 0.450 121.017 120.570 -0.005 0.000 2.335 99 I HA -0.316 3.854 4.170 -0.000 0.000 0.251 99 I C 1.573 177.658 176.117 -0.053 0.000 1.129 99 I CA 1.587 62.909 61.300 0.036 0.000 1.402 99 I CB -0.570 37.582 38.000 0.253 0.000 1.069 99 I HN 0.126 nan 8.210 nan 0.000 0.424 100 D N -0.150 120.210 120.400 -0.067 0.000 2.317 100 D HA -0.091 4.549 4.640 -0.000 0.000 0.211 100 D C 1.963 178.197 176.300 -0.109 0.000 0.966 100 D CA 1.299 55.255 54.000 -0.074 0.000 0.876 100 D CB -0.184 40.583 40.800 -0.054 0.000 0.927 100 D HN 0.378 nan 8.370 nan 0.000 0.519 101 T N -1.720 112.730 114.554 -0.172 0.000 3.272 101 T HA 0.128 4.478 4.350 -0.000 0.000 0.250 101 T C 1.272 175.859 174.700 -0.189 0.000 1.082 101 T CA -0.051 61.950 62.100 -0.165 0.000 0.968 101 T CB -0.489 68.287 68.868 -0.155 0.000 1.015 101 T HN 0.091 nan 8.240 nan 0.000 0.563 102 L N -0.245 120.863 121.223 -0.190 0.000 2.857 102 L HA 0.478 4.818 4.340 -0.000 0.000 0.249 102 L C 2.413 179.258 176.870 -0.042 0.000 1.172 102 L CA -0.225 54.514 54.840 -0.167 0.000 0.980 102 L CB -0.133 41.765 42.059 -0.269 0.000 1.299 102 L HN 0.366 nan 8.230 nan 0.000 0.535 103 G N 0.736 109.519 108.800 -0.029 0.000 2.422 103 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 103 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 103 G C 1.508 176.513 174.900 0.175 0.000 1.146 103 G CA 0.889 46.007 45.100 0.030 0.000 0.769 103 G HN 0.462 nan 8.290 nan 0.000 0.547 104 G N 0.477 109.331 108.800 0.089 0.000 2.403 104 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.216 104 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.216 104 G C 1.689 176.636 174.900 0.079 0.000 1.154 104 G CA 0.747 45.899 45.100 0.087 0.000 0.784 104 G HN 0.344 nan 8.290 nan 0.000 0.538 105 L N -0.622 120.627 121.223 0.043 0.000 2.072 105 L HA 0.156 4.496 4.340 -0.000 0.000 0.205 105 L C 2.429 179.307 176.870 0.014 0.000 1.079 105 L CA 1.326 56.163 54.840 -0.004 0.000 0.752 105 L CB -0.577 41.442 42.059 -0.067 0.000 0.906 105 L HN 0.508 nan 8.230 nan 0.000 0.436 106 W N -0.425 120.784 121.300 -0.151 0.000 2.350 106 W HA -0.245 4.415 4.660 -0.000 0.000 0.289 106 W C 2.365 178.864 176.519 -0.034 0.000 1.215 106 W CA 1.701 58.987 57.345 -0.099 0.000 1.236 106 W CB -0.176 29.257 29.460 -0.044 0.000 1.130 106 W HN 0.037 nan 8.180 nan 0.000 0.541 107 S N -0.119 115.675 115.700 0.157 0.000 2.402 107 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 107 S C 1.467 175.938 174.600 -0.215 0.000 1.021 107 S CA 1.424 59.580 58.200 -0.074 0.000 0.974 107 S CB -0.535 62.772 63.200 0.178 0.000 0.800 107 S HN 0.343 nan 8.310 nan 0.000 0.484 108 S N 0.714 116.330 115.700 -0.140 0.000 2.526 108 S HA 0.443 4.913 4.470 -0.000 0.000 0.247 108 S C 1.054 175.552 174.600 -0.170 0.000 1.076 108 S CA -0.036 58.081 58.200 -0.138 0.000 1.105 108 S CB 0.037 63.194 63.200 -0.071 0.000 0.793 108 S HN 0.496 nan 8.310 nan 0.000 0.458 109 G N 1.838 110.468 108.800 -0.283 0.000 2.471 109 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.301 109 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.301 109 G C 0.649 175.464 174.900 -0.142 0.000 0.902 109 G CA 0.768 45.710 45.100 -0.263 0.000 1.002 109 G HN 0.518 nan 8.290 nan 0.000 0.509 110 K N -0.656 119.675 120.400 -0.115 0.000 2.476 110 K HA 0.399 4.718 4.320 -0.000 0.000 0.196 110 K C 1.991 178.545 176.600 -0.077 0.000 1.025 110 K CA 0.214 56.455 56.287 -0.076 0.000 1.138 110 K CB -0.068 32.399 32.500 -0.056 0.000 0.860 110 K HN 0.518 nan 8.250 nan 0.000 0.515 111 L N -0.905 120.260 121.223 -0.098 0.000 2.537 111 L HA 0.367 4.707 4.340 -0.000 0.000 0.224 111 L C 0.805 177.688 176.870 0.023 0.000 1.065 111 L CA -0.235 54.549 54.840 -0.094 0.000 0.860 111 L CB -0.223 41.663 42.059 -0.287 0.000 1.086 111 L HN 0.035 nan 8.230 nan 0.000 0.482 112 A N 0.898 123.733 122.820 0.025 0.000 2.547 112 A HA 0.027 4.347 4.320 -0.000 0.000 0.233 112 A C 0.807 178.417 177.584 0.043 0.000 1.067 112 A CA 0.401 52.470 52.037 0.054 0.000 0.763 112 A CB -0.086 18.920 19.000 0.011 0.000 1.007 112 A HN 0.637 nan 8.150 nan 0.000 0.506 113 N N -1.249 117.484 118.700 0.056 0.000 2.828 113 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 113 N C -0.522 175.019 175.510 0.051 0.000 1.044 113 N CA 1.886 54.961 53.050 0.043 0.000 0.851 113 N CB -1.573 36.924 38.487 0.016 0.000 1.136 113 N HN 0.805 nan 8.380 nan 0.000 0.572 114 K N 1.231 121.680 120.400 0.083 0.000 2.205 114 K HA 0.313 4.633 4.320 -0.000 0.000 0.279 114 K C 0.911 177.597 176.600 0.142 0.000 1.027 114 K CA -0.212 56.133 56.287 0.097 0.000 0.932 114 K CB 0.866 33.437 32.500 0.118 0.000 1.032 114 K HN 0.235 nan 8.250 nan 0.000 0.466 115 T N -0.482 114.142 114.554 0.117 0.000 2.860 115 T HA 0.368 4.718 4.350 -0.000 0.000 0.299 115 T C -0.424 174.409 174.700 0.222 0.000 1.045 115 T CA -0.450 61.734 62.100 0.139 0.000 1.071 115 T CB 0.317 69.230 68.868 0.075 0.000 0.985 115 T HN 0.477 nan 8.240 nan 0.000 0.537 116 F N 1.342 121.319 119.950 0.045 0.000 2.604 116 F HA 0.529 5.056 4.527 -0.000 0.000 0.316 116 F C -0.579 175.234 175.800 0.021 0.000 1.136 116 F CA -0.219 57.781 58.000 0.001 0.000 0.989 116 F CB 1.737 40.712 39.000 -0.042 0.000 1.258 116 F HN 1.123 nan 8.300 nan 0.000 0.451 117 S N 4.145 119.442 115.700 -0.672 0.000 2.671 117 S HA 1.027 5.497 4.470 -0.000 0.000 0.277 117 S C -1.282 172.782 174.600 -0.893 0.000 1.165 117 S CA -0.240 57.695 58.200 -0.442 0.000 0.822 117 S CB 1.692 64.859 63.200 -0.056 0.000 1.150 117 S HN 1.491 nan 8.310 nan 0.000 0.479 121 S N 0.138 115.867 115.700 0.048 0.000 2.565 121 S HA 0.923 5.393 4.470 -0.000 0.000 0.269 121 S C -1.165 173.446 174.600 0.017 0.000 1.153 121 S CA -0.023 58.195 58.200 0.030 0.000 0.835 121 S CB 1.381 64.594 63.200 0.021 0.000 1.122 121 S HN 1.806 nan 8.310 nan 0.000 0.462 122 A N 0.942 123.768 122.820 0.011 0.000 2.606 122 A HA 0.739 5.059 4.320 -0.000 0.000 0.293 122 A C 0.271 177.853 177.584 -0.003 0.000 1.082 122 A CA -0.548 51.489 52.037 0.000 0.000 0.685 122 A CB 1.280 20.288 19.000 0.013 0.000 1.284 122 A HN 0.844 nan 8.150 nan 0.000 0.408 123 Q N 0.469 120.262 119.800 -0.012 0.000 2.079 123 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 123 Q C 0.300 176.304 176.000 0.006 0.000 0.974 123 Q CA 2.121 57.920 55.803 -0.007 0.000 0.840 123 Q CB -0.087 28.644 28.738 -0.012 0.000 0.898 123 Q HN 0.798 nan 8.270 nan 0.000 0.430 124 N N -1.942 116.766 118.700 0.013 0.000 2.430 124 N HA 0.197 4.936 4.740 -0.000 0.000 0.298 124 N C 0.243 175.770 175.510 0.028 0.000 1.130 124 N CA -0.272 52.791 53.050 0.022 0.000 0.894 124 N CB 2.009 40.512 38.487 0.027 0.000 1.209 124 N HN -0.164 nan 8.380 nan 0.000 0.503 125 V N 1.065 120.998 119.914 0.031 0.000 2.453 125 V HA -0.140 3.980 4.120 -0.000 0.000 0.247 125 V C 0.594 176.715 176.094 0.046 0.000 1.048 125 V CA 1.523 63.844 62.300 0.036 0.000 1.049 125 V CB -0.595 31.248 31.823 0.034 0.000 0.672 125 V HN 0.666 nan 8.190 nan 0.000 0.457 126 N N -0.011 118.717 118.700 0.046 0.000 2.234 126 N HA 0.232 4.972 4.740 -0.000 0.000 0.227 126 N C 1.015 176.558 175.510 0.056 0.000 1.151 126 N CA 0.270 53.353 53.050 0.055 0.000 0.865 126 N CB 0.676 39.194 38.487 0.052 0.000 1.066 126 N HN 0.431 nan 8.380 nan 0.000 0.515 127 G N 0.319 109.150 108.800 0.050 0.000 3.458 127 G HA2 0.401 4.360 3.960 -0.000 0.000 0.256 127 G HA3 0.401 4.360 3.960 -0.000 0.000 0.256 127 G C 0.954 175.886 174.900 0.053 0.000 0.938 127 G CA -0.148 44.982 45.100 0.051 0.000 1.890 127 G HN 0.253 nan 8.290 nan 0.000 0.639 128 G N 0.259 109.096 108.800 0.062 0.000 2.160 128 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 128 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 128 G C 0.913 175.855 174.900 0.070 0.000 1.022 128 G CA 0.369 45.507 45.100 0.063 0.000 0.741 128 G HN 0.586 nan 8.290 nan 0.000 0.508 129 Q N -0.960 118.888 119.800 0.079 0.000 2.436 129 Q HA 0.013 4.353 4.340 -0.000 0.000 0.209 129 Q C 2.171 178.256 176.000 0.143 0.000 0.965 129 Q CA 1.443 57.303 55.803 0.096 0.000 0.910 129 Q CB 0.108 28.897 28.738 0.085 0.000 0.980 129 Q HN 0.838 nan 8.270 nan 0.000 0.491 130 E N -0.854 119.438 120.200 0.152 0.000 2.256 130 E HA -0.062 4.288 4.350 -0.000 0.000 0.198 130 E C 2.047 178.668 176.600 0.035 0.000 0.908 130 E CA 1.100 57.620 56.400 0.200 0.000 0.915 130 E CB 0.219 30.089 29.700 0.284 0.000 0.890 130 E HN 0.311 nan 8.360 nan 0.000 0.484 131 T N -0.343 114.228 114.554 0.028 0.000 2.708 131 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 131 T C 2.104 176.819 174.700 0.025 0.000 1.037 131 T CA 1.760 63.860 62.100 0.000 0.000 1.146 131 T CB -0.865 68.017 68.868 0.022 0.000 0.865 131 T HN -0.059 nan 8.240 nan 0.000 0.435 132 T N 2.374 116.960 114.554 0.055 0.000 2.803 132 T HA 0.071 4.421 4.350 -0.000 0.000 0.269 132 T C 1.873 176.629 174.700 0.093 0.000 1.052 132 T CA 1.283 63.423 62.100 0.066 0.000 1.136 132 T CB -0.493 68.414 68.868 0.065 0.000 0.864 132 T HN 0.335 nan 8.240 nan 0.000 0.467 133 L N 0.778 122.077 121.223 0.126 0.000 2.044 133 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 133 L C 2.975 180.006 176.870 0.268 0.000 1.075 133 L CA 1.234 56.205 54.840 0.217 0.000 0.747 133 L CB -0.680 41.576 42.059 0.328 0.000 0.903 133 L HN 0.287 nan 8.230 nan 0.000 0.435 134 Q N 0.590 120.459 119.800 0.115 0.000 2.096 134 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 134 Q C 2.058 178.093 176.000 0.057 0.000 0.982 134 Q CA 2.745 58.571 55.803 0.039 0.000 0.850 134 Q CB -0.287 28.363 28.738 -0.146 0.000 0.901 134 Q HN 0.620 nan 8.270 nan 0.000 0.422 135 T N -0.234 114.340 114.554 0.033 0.000 2.720 135 T HA -0.164 4.185 4.350 -0.000 0.000 0.268 135 T C 2.025 176.717 174.700 -0.013 0.000 1.037 135 T CA 1.529 63.632 62.100 0.005 0.000 1.144 135 T CB -0.547 68.329 68.868 0.012 0.000 0.864 135 T HN 0.314 nan 8.240 nan 0.000 0.444 136 L N -0.940 120.302 121.223 0.032 0.000 2.027 136 L HA 0.095 4.435 4.340 -0.000 0.000 0.206 136 L C 1.532 178.296 176.870 -0.177 0.000 1.074 136 L CA 0.837 55.673 54.840 -0.007 0.000 0.745 136 L CB -0.680 41.448 42.059 0.115 0.000 0.898 136 L HN 0.236 nan 8.230 nan 0.000 0.433 143 W N 1.804 123.222 121.300 0.197 0.000 3.003 143 W HA 0.388 5.048 4.660 -0.000 0.000 0.257 143 W C 1.514 178.072 176.519 0.065 0.000 1.308 143 W CA 1.173 58.622 57.345 0.173 0.000 1.529 143 W CB -0.302 29.200 29.460 0.070 0.000 1.115 143 W HN 0.383 nan 8.180 nan 0.000 0.659 144 G N 0.745 109.682 108.800 0.228 0.000 2.225 144 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.264 144 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.264 144 G C 0.554 175.528 174.900 0.124 0.000 1.060 144 G CA 0.019 45.190 45.100 0.119 0.000 0.833 144 G HN 0.438 nan 8.290 nan 0.000 0.498 145 A N -1.226 121.680 122.820 0.143 0.000 2.280 145 A HA 0.775 5.095 4.320 -0.000 0.000 0.268 145 A C 0.562 178.206 177.584 0.100 0.000 1.111 145 A CA 0.307 52.429 52.037 0.142 0.000 0.814 145 A CB 0.973 20.055 19.000 0.136 0.000 1.093 145 A HN 1.277 nan 8.150 nan 0.000 0.498 146 V N 1.114 121.102 119.914 0.123 0.000 2.357 146 V HA 0.317 4.437 4.120 -0.000 0.000 0.284 146 V C -0.333 175.856 176.094 0.159 0.000 1.018 146 V CA -0.186 62.178 62.300 0.107 0.000 0.841 146 V CB 0.749 32.621 31.823 0.082 0.000 0.991 146 V HN 0.624 nan 8.190 nan 0.000 0.437 147 L N 4.808 126.128 121.223 0.161 0.000 2.292 147 L HA 0.604 4.944 4.340 -0.000 0.000 0.284 147 L C 0.498 177.473 176.870 0.175 0.000 1.065 147 L CA -0.216 54.778 54.840 0.257 0.000 0.806 147 L CB 1.489 43.724 42.059 0.294 0.000 1.175 147 L HN 0.771 nan 8.230 nan 0.000 0.431 148 T N -0.454 114.220 114.554 0.200 0.000 3.585 148 T HA 0.341 4.691 4.350 -0.000 0.000 0.252 148 T C -2.333 172.430 174.700 0.105 0.000 1.382 148 T CA -1.536 60.626 62.100 0.104 0.000 1.584 148 T CB 0.318 69.225 68.868 0.065 0.000 0.892 148 T HN 0.291 nan 8.240 nan 0.000 0.671 149 P HA 0.273 nan 4.420 nan 0.000 0.274 149 P C -1.826 175.464 177.300 -0.017 0.000 1.231 149 P CA -1.368 61.758 63.100 0.043 0.000 0.790 149 P CB 1.141 32.737 31.700 -0.172 0.000 0.951 150 P HA -0.160 nan 4.420 nan 0.000 0.218 150 P C 1.128 178.383 177.300 -0.075 0.000 1.148 150 P CA 1.675 64.769 63.100 -0.010 0.000 0.822 150 P CB -0.419 31.296 31.700 0.025 0.000 0.784 151 G N 0.579 109.245 108.800 -0.222 0.000 2.596 151 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.295 151 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.295 151 G C -0.349 174.227 174.900 -0.540 0.000 1.240 151 G CA 0.356 45.223 45.100 -0.389 0.000 0.985 151 G HN 0.361 nan 8.290 nan 0.000 0.555 152 Y N 1.373 121.580 120.300 -0.155 0.000 2.557 152 Y HA 0.423 4.972 4.550 -0.000 0.000 0.352 152 Y C 2.025 177.842 175.900 -0.139 0.000 0.918 152 Y CA 0.298 58.233 58.100 -0.276 0.000 1.232 152 Y CB 0.553 38.860 38.460 -0.255 0.000 1.235 152 Y HN 0.672 nan 8.280 nan 0.000 0.596 153 T N -3.562 111.008 114.554 0.026 0.000 3.160 153 T HA -0.016 4.334 4.350 -0.000 0.000 0.257 153 T C 0.209 174.891 174.700 -0.030 0.000 1.147 153 T CA 0.519 62.660 62.100 0.068 0.000 1.064 153 T CB 0.400 69.369 68.868 0.169 0.000 0.949 153 T HN 0.337 nan 8.240 nan 0.000 0.526 154 D N -0.274 120.004 120.400 -0.204 0.000 2.655 154 D HA 0.122 4.762 4.640 -0.000 0.000 0.229 154 D C 0.010 176.203 176.300 -0.178 0.000 1.229 154 D CA -0.465 53.366 54.000 -0.282 0.000 0.807 154 D CB 2.103 42.468 40.800 -0.724 0.000 1.514 154 D HN 0.049 nan 8.370 nan 0.000 0.444 155 E N 1.170 121.359 120.200 -0.017 0.000 2.268 155 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 155 E C 1.685 178.333 176.600 0.080 0.000 0.995 155 E CA 0.441 56.940 56.400 0.166 0.000 0.836 155 E CB 0.438 30.212 29.700 0.123 0.000 0.763 155 E HN 0.242 nan 8.360 nan 0.000 0.491 156 V N 0.802 120.680 119.914 -0.060 0.000 2.490 156 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 156 V C 1.953 178.007 176.094 -0.067 0.000 1.061 156 V CA 1.360 63.628 62.300 -0.054 0.000 1.064 156 V CB -0.223 31.553 31.823 -0.077 0.000 0.670 156 V HN 0.297 nan 8.190 nan 0.000 0.461 157 I N -0.917 119.547 120.570 -0.176 0.000 2.394 157 I HA -0.174 3.995 4.170 -0.000 0.000 0.251 157 I C 2.152 178.158 176.117 -0.185 0.000 1.136 157 I CA 1.463 62.638 61.300 -0.209 0.000 1.425 157 I CB -0.376 37.441 38.000 -0.305 0.000 1.079 157 I HN 0.285 nan 8.210 nan 0.000 0.425 158 F N 1.245 121.211 119.950 0.027 0.000 2.098 158 F HA -0.123 4.404 4.527 -0.000 0.000 0.294 158 F C 2.400 178.195 175.800 -0.007 0.000 1.107 158 F CA 1.261 59.259 58.000 -0.004 0.000 1.234 158 F CB -0.802 38.162 39.000 -0.060 0.000 1.002 158 F HN -0.167 nan 8.300 nan 0.000 0.472 159 K N -0.209 120.300 120.400 0.181 0.000 2.360 159 K HA -0.151 4.169 4.320 -0.000 0.000 0.201 159 K C 2.315 178.949 176.600 0.056 0.000 1.046 159 K CA 1.222 57.564 56.287 0.091 0.000 0.940 159 K CB -0.369 32.169 32.500 0.063 0.000 0.748 159 K HN 0.168 nan 8.250 nan 0.000 0.465 160 S N -0.796 114.930 115.700 0.043 0.000 2.387 160 S HA -0.055 4.415 4.470 -0.000 0.000 0.226 160 S C 1.436 176.056 174.600 0.035 0.000 1.026 160 S CA 1.533 59.748 58.200 0.025 0.000 0.972 160 S CB 0.134 63.337 63.200 0.006 0.000 0.814 160 S HN 0.533 nan 8.310 nan 0.000 0.477 161 G N -1.600 107.231 108.800 0.051 0.000 3.272 161 G HA2 0.224 4.183 3.960 -0.000 0.000 0.219 161 G HA3 0.224 4.183 3.960 -0.000 0.000 0.219 161 G C 0.939 175.884 174.900 0.075 0.000 0.952 161 G CA 0.195 45.329 45.100 0.057 0.000 0.833 161 G HN 1.474 nan 8.290 nan 0.000 0.608 162 G N 0.074 108.921 108.800 0.079 0.000 2.171 162 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.238 162 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.238 162 G C -0.142 174.809 174.900 0.084 0.000 1.039 162 G CA 0.517 45.702 45.100 0.141 0.000 0.759 162 G HN 1.150 nan 8.290 nan 0.000 0.501 163 N N 0.718 119.394 118.700 -0.041 0.000 2.500 163 N HA 0.382 5.122 4.740 -0.000 0.000 0.236 163 N C -0.568 174.740 175.510 -0.336 0.000 1.022 163 N CA -1.912 51.041 53.050 -0.162 0.000 0.935 163 N CB 1.612 40.074 38.487 -0.042 0.000 1.147 163 N HN 0.156 nan 8.380 nan 0.000 0.512 164 P HA -0.039 nan 4.420 nan 0.000 0.231 164 P C 0.673 177.692 177.300 -0.469 0.000 1.168 164 P CA 0.866 63.507 63.100 -0.765 0.000 0.779 164 P CB 0.101 31.120 31.700 -1.135 0.000 0.844 165 Y N 0.505 120.699 120.300 -0.176 0.000 2.314 165 Y HA 0.227 4.777 4.550 -0.000 0.000 0.293 165 Y C 1.646 177.559 175.900 0.023 0.000 1.129 165 Y CA 0.361 58.366 58.100 -0.159 0.000 1.201 165 Y CB -0.226 38.187 38.460 -0.078 0.000 0.999 165 Y HN 0.029 nan 8.280 nan 0.000 0.541 166 G N -1.019 107.880 108.800 0.164 0.000 2.340 166 G HA2 0.462 4.422 3.960 -0.000 0.000 0.298 166 G HA3 0.462 4.422 3.960 -0.000 0.000 0.298 166 G C -1.710 173.247 174.900 0.095 0.000 1.498 166 G CA -0.698 44.507 45.100 0.176 0.000 0.847 166 G HN 0.219 nan 8.290 nan 0.000 0.594 167 A N 0.131 122.992 122.820 0.068 0.000 2.477 167 A HA 0.692 5.012 4.320 -0.000 0.000 0.246 167 A C 0.846 178.464 177.584 0.057 0.000 1.078 167 A CA 0.828 52.892 52.037 0.044 0.000 0.770 167 A CB 0.045 19.062 19.000 0.030 0.000 1.011 167 A HN 2.264 nan 8.150 nan 0.000 0.494 168 S N 1.134 116.863 115.700 0.048 0.000 2.575 168 S HA 0.640 5.110 4.470 -0.000 0.000 0.278 168 S C -0.799 173.824 174.600 0.037 0.000 1.139 168 S CA -0.680 57.552 58.200 0.054 0.000 0.954 168 S CB 1.195 64.440 63.200 0.075 0.000 1.054 168 S HN 0.752 nan 8.310 nan 0.000 0.483 169 V N 1.883 121.815 119.914 0.031 0.000 2.850 169 V HA 0.621 4.741 4.120 -0.000 0.000 0.315 169 V C 0.046 176.152 176.094 0.020 0.000 1.064 169 V CA -0.675 61.637 62.300 0.020 0.000 0.979 169 V CB 2.214 34.043 31.823 0.010 0.000 1.039 169 V HN 1.041 nan 8.190 nan 0.000 0.452 170 T N 2.980 117.543 114.554 0.015 0.000 3.029 170 T HA 0.490 4.839 4.350 -0.000 0.000 0.346 170 T C 0.160 174.864 174.700 0.006 0.000 1.211 170 T CA -0.170 61.938 62.100 0.013 0.000 1.009 170 T CB 0.628 69.506 68.868 0.016 0.000 1.084 170 T HN 0.887 nan 8.240 nan 0.000 0.536 171 A N 3.730 126.551 122.820 0.001 0.000 2.515 171 A HA 0.358 4.678 4.320 -0.000 0.000 0.263 171 A C 0.877 178.458 177.584 -0.005 0.000 1.096 171 A CA -0.460 51.574 52.037 -0.006 0.000 0.769 171 A CB -0.312 18.679 19.000 -0.015 0.000 1.040 171 A HN 0.862 nan 8.150 nan 0.000 0.505 172 N N 1.337 120.035 118.700 -0.003 0.000 2.390 172 N HA 0.338 5.078 4.740 -0.000 0.000 0.259 172 N C 0.756 176.266 175.510 0.000 0.000 1.395 172 N CA 0.613 53.662 53.050 -0.001 0.000 0.852 172 N CB 0.181 38.670 38.487 0.003 0.000 1.371 172 N HN 1.272 nan 8.380 nan 0.000 0.491 173 G N 0.064 108.863 108.800 -0.002 0.000 2.507 173 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.240 173 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.240 173 G C 0.155 175.056 174.900 0.002 0.000 1.119 173 G CA 0.658 45.759 45.100 0.002 0.000 0.664 173 G HN 0.717 nan 8.290 nan 0.000 0.516 174 Q N 2.657 122.457 119.800 0.000 0.000 2.386 174 Q HA 0.486 4.826 4.340 -0.000 0.000 0.282 174 Q C -1.873 174.124 176.000 -0.006 0.000 1.050 174 Q CA -0.755 55.047 55.803 -0.001 0.000 0.918 174 Q CB 0.277 29.015 28.738 -0.001 0.000 1.266 174 Q HN 0.404 nan 8.270 nan 0.000 0.423 175 P HA -0.064 nan 4.420 nan 0.000 0.266 175 P C -1.024 176.265 177.300 -0.019 0.000 1.193 175 P CA -0.320 62.770 63.100 -0.017 0.000 0.770 175 P CB 0.353 32.042 31.700 -0.018 0.000 0.836 176 L N 3.289 124.495 121.223 -0.029 0.000 2.559 176 L HA -0.033 4.307 4.340 -0.000 0.000 0.282 176 L C 0.059 176.915 176.870 -0.023 0.000 1.232 176 L CA 0.674 55.497 54.840 -0.029 0.000 0.885 176 L CB -0.321 41.711 42.059 -0.046 0.000 1.131 176 L HN 0.259 nan 8.230 nan 0.000 0.498 177 L N 3.200 124.414 121.223 -0.015 0.000 2.476 177 L HA 0.100 4.440 4.340 -0.000 0.000 0.255 177 L C 1.372 178.236 176.870 -0.011 0.000 1.218 177 L CA -0.081 54.753 54.840 -0.010 0.000 0.819 177 L CB 0.578 42.635 42.059 -0.003 0.000 1.119 177 L HN 0.730 nan 8.230 nan 0.000 0.485 178 E N 0.539 120.735 120.200 -0.008 0.000 2.051 178 E HA -0.141 4.209 4.350 -0.000 0.000 0.189 178 E C 1.489 178.087 176.600 -0.003 0.000 0.979 178 E CA 1.298 57.694 56.400 -0.008 0.000 0.803 178 E CB 0.031 29.727 29.700 -0.006 0.000 0.761 178 E HN 0.488 nan 8.360 nan 0.000 0.451 179 N N 1.010 119.711 118.700 0.001 0.000 2.459 179 N HA -0.091 4.649 4.740 -0.000 0.000 0.181 179 N C 0.815 176.328 175.510 0.005 0.000 1.046 179 N CA 0.858 53.911 53.050 0.006 0.000 0.904 179 N CB -0.084 38.409 38.487 0.011 0.000 0.964 179 N HN 0.224 nan 8.380 nan 0.000 0.444 180 D N 0.822 121.223 120.400 0.002 0.000 2.075 180 D HA -0.056 4.584 4.640 -0.000 0.000 0.196 180 D C 2.011 178.309 176.300 -0.003 0.000 0.985 180 D CA 0.913 54.913 54.000 0.001 0.000 0.834 180 D CB -0.142 40.656 40.800 -0.004 0.000 0.987 180 D HN 0.195 nan 8.370 nan 0.000 0.452 181 R N 0.887 121.381 120.500 -0.011 0.000 2.113 181 R HA -0.136 4.204 4.340 -0.000 0.000 0.244 181 R C 2.330 178.629 176.300 -0.002 0.000 1.142 181 R CA 1.558 57.648 56.100 -0.016 0.000 0.953 181 R CB -0.454 29.831 30.300 -0.024 0.000 0.860 181 R HN 0.120 nan 8.270 nan 0.000 0.438 182 A N 0.337 123.160 122.820 0.004 0.000 1.908 182 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 182 A C 2.237 179.842 177.584 0.035 0.000 1.181 182 A CA 1.982 54.029 52.037 0.016 0.000 0.627 182 A CB -0.512 18.494 19.000 0.009 0.000 0.818 182 A HN 0.268 nan 8.150 nan 0.000 0.445 183 S N -0.639 115.077 115.700 0.027 0.000 2.371 183 S HA -0.021 4.449 4.470 -0.000 0.000 0.224 183 S C 1.790 176.427 174.600 0.061 0.000 1.029 183 S CA 1.111 59.338 58.200 0.044 0.000 0.978 183 S CB -0.428 62.782 63.200 0.015 0.000 0.833 183 S HN 0.534 nan 8.310 nan 0.000 0.466 184 I N 1.297 121.883 120.570 0.028 0.000 2.208 184 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 184 I C 2.663 178.785 176.117 0.009 0.000 1.097 184 I CA 1.272 62.578 61.300 0.010 0.000 1.363 184 I CB -0.271 37.721 38.000 -0.013 0.000 1.051 184 I HN 0.188 nan 8.210 nan 0.000 0.413 185 R N -0.431 120.080 120.500 0.019 0.000 2.070 185 R HA -0.237 4.103 4.340 -0.000 0.000 0.233 185 R C 2.428 178.744 176.300 0.028 0.000 1.137 185 R CA 1.993 58.102 56.100 0.015 0.000 0.945 185 R CB -0.738 29.573 30.300 0.019 0.000 0.845 185 R HN 0.426 nan 8.270 nan 0.000 0.430 186 H N 0.860 119.920 119.070 -0.017 0.000 2.353 186 H HA -0.187 4.369 4.556 -0.000 0.000 0.298 186 H C 2.201 177.519 175.328 -0.017 0.000 1.103 186 H CA 2.276 58.314 56.048 -0.016 0.000 1.293 186 H CB -0.095 29.655 29.762 -0.020 0.000 1.372 186 H HN 0.212 nan 8.280 nan 0.000 0.501 187 Q N -0.138 119.595 119.800 -0.112 0.000 2.061 187 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 187 Q C 2.331 178.235 176.000 -0.160 0.000 0.984 187 Q CA 2.374 58.089 55.803 -0.146 0.000 0.846 187 Q CB -0.071 28.656 28.738 -0.019 0.000 0.902 187 Q HN 0.454 nan 8.270 nan 0.000 0.421 188 V N 0.605 120.458 119.914 -0.102 0.000 2.307 188 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 188 V C 2.485 178.525 176.094 -0.090 0.000 1.045 188 V CA 2.099 64.353 62.300 -0.076 0.000 1.024 188 V CB -0.727 31.069 31.823 -0.045 0.000 0.651 188 V HN 0.384 nan 8.190 nan 0.000 0.449 189 R N 0.281 120.719 120.500 -0.103 0.000 2.094 189 R HA -0.255 4.084 4.340 -0.000 0.000 0.239 189 R C 2.535 178.759 176.300 -0.128 0.000 1.137 189 R CA 2.358 58.403 56.100 -0.093 0.000 0.943 189 R CB -0.378 29.881 30.300 -0.068 0.000 0.850 189 R HN 0.459 nan 8.270 nan 0.000 0.433 190 R N 0.395 120.747 120.500 -0.246 0.000 2.096 190 R HA -0.247 4.093 4.340 -0.000 0.000 0.240 190 R C 2.370 178.598 176.300 -0.120 0.000 1.139 190 R CA 2.337 58.301 56.100 -0.227 0.000 0.952 190 R CB -0.331 29.726 30.300 -0.406 0.000 0.854 190 R HN 0.433 nan 8.270 nan 0.000 0.436 191 Q N -0.105 119.629 119.800 -0.109 0.000 2.123 191 Q HA -0.087 4.253 4.340 -0.000 0.000 0.199 191 Q C 1.940 177.918 176.000 -0.037 0.000 0.966 191 Q CA 1.487 57.257 55.803 -0.055 0.000 0.845 191 Q CB 0.194 28.904 28.738 -0.047 0.000 0.907 191 Q HN 0.331 nan 8.270 nan 0.000 0.439 192 V N 1.530 121.418 119.914 -0.044 0.000 2.407 192 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 192 V C 1.970 178.048 176.094 -0.027 0.000 1.055 192 V CA 2.077 64.359 62.300 -0.030 0.000 1.049 192 V CB -0.459 31.348 31.823 -0.026 0.000 0.662 192 V HN 0.412 nan 8.190 nan 0.000 0.455 193 E N 0.016 120.197 120.200 -0.031 0.000 2.028 193 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 193 E C 2.288 178.879 176.600 -0.016 0.000 0.988 193 E CA 1.140 57.527 56.400 -0.022 0.000 0.799 193 E CB -0.258 29.428 29.700 -0.023 0.000 0.755 193 E HN 0.454 nan 8.360 nan 0.000 0.447 194 L N 1.153 122.365 121.223 -0.017 0.000 2.081 194 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 194 L C 2.585 179.452 176.870 -0.004 0.000 1.080 194 L CA 1.440 56.276 54.840 -0.007 0.000 0.754 194 L CB -0.646 41.412 42.059 -0.003 0.000 0.893 194 L HN 0.217 nan 8.230 nan 0.000 0.433 195 T N -0.601 113.948 114.554 -0.008 0.000 2.777 195 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 195 T C 2.033 176.722 174.700 -0.018 0.000 1.040 195 T CA 1.081 63.174 62.100 -0.011 0.000 1.141 195 T CB -0.292 68.565 68.868 -0.018 0.000 0.868 195 T HN 0.449 nan 8.240 nan 0.000 0.444 196 A N 2.200 125.009 122.820 -0.019 0.000 1.892 196 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 196 A C 2.276 179.852 177.584 -0.014 0.000 1.188 196 A CA 1.809 53.835 52.037 -0.018 0.000 0.631 196 A CB -0.516 18.475 19.000 -0.015 0.000 0.822 196 A HN 0.487 nan 8.150 nan 0.000 0.447 197 K N -0.495 119.900 120.400 -0.009 0.000 2.057 197 K HA -0.017 4.303 4.320 -0.000 0.000 0.207 197 K C 1.940 178.537 176.600 -0.006 0.000 1.049 197 K CA 1.242 57.525 56.287 -0.006 0.000 0.931 197 K CB -0.418 32.080 32.500 -0.002 0.000 0.714 197 K HN 0.443 nan 8.250 nan 0.000 0.440 198 L N 0.994 122.214 121.223 -0.005 0.000 1.997 198 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 198 L C 2.386 179.250 176.870 -0.010 0.000 1.074 198 L CA 1.509 56.346 54.840 -0.005 0.000 0.763 198 L CB -0.443 41.615 42.059 -0.002 0.000 0.890 198 L HN 0.216 nan 8.230 nan 0.000 0.434 199 L N -0.988 120.225 121.223 -0.016 0.000 2.005 199 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 199 L C 2.462 179.323 176.870 -0.017 0.000 1.072 199 L CA 1.217 56.044 54.840 -0.021 0.000 0.744 199 L CB -0.581 41.458 42.059 -0.032 0.000 0.895 199 L HN 0.219 nan 8.230 nan 0.000 0.433 200 E N 0.327 120.518 120.200 -0.014 0.000 2.048 200 E HA -0.243 4.107 4.350 -0.000 0.000 0.202 200 E C 2.181 178.777 176.600 -0.008 0.000 1.021 200 E CA 1.412 57.806 56.400 -0.010 0.000 0.825 200 E CB -0.478 29.217 29.700 -0.008 0.000 0.756 200 E HN 0.562 nan 8.360 nan 0.000 0.454 201 G N 0.303 109.099 108.800 -0.006 0.000 2.432 201 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 201 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 201 G C 1.543 176.439 174.900 -0.006 0.000 1.135 201 G CA 0.733 45.831 45.100 -0.005 0.000 0.767 201 G HN 0.395 nan 8.290 nan 0.000 0.550 202 G N -0.838 107.957 108.800 -0.008 0.000 2.432 202 G HA2 0.186 4.146 3.960 -0.000 0.000 0.219 202 G HA3 0.186 4.146 3.960 -0.000 0.000 0.219 202 G C 0.676 175.571 174.900 -0.010 0.000 1.135 202 G CA 1.429 46.524 45.100 -0.009 0.000 0.767 202 G HN 0.763 nan 8.290 nan 0.000 0.550 203 S N 0.000 115.694 115.700 -0.010 0.000 2.498 203 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 203 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 203 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 203 S HN 0.000 nan 8.310 nan 0.000 0.517