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 3kux_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXADKIKV GLLGYGYASK TFHAPLIXGT PGLELAGVSS SDASKVHADW DATA SEQUENCE PAIPVVSDPQ XLFNDPSIDL IVIPTPNDTH FPLAQSALAA GKHVVVDKPF DATA SEQUENCE TVTLSQANAL KEHADDAGLL LSVFHNRRWD SDFLTLKTLL AEGSLGNVVY DATA SEQUENCE FESHFDRYRP EIRQRWREQX XXGGGIWYDL GPHLLDQALQ LFGLPETLNV DATA SEQUENCE DLGXLRPGSQ SVDYFHAVLS YPGQRVVLHS TVLAAAETAR YIVHGTQGSY DATA SEQUENCE IKFGVDPQED RLKAGERLPQ ADWGYDXRDG IVTLSHDNVL TEKPLLTLPG DATA SEQUENCE NYPAYYAGIR DAIWGTAPNP VPATEAIKVX ELIELGIASD QQKKALPIIA DATA SEQUENCE KN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 173.966 174.600 -1.056 0.000 1.055 -2 S CA 0.000 57.604 58.200 -0.994 0.000 1.107 -2 S CB 0.000 62.217 63.200 -1.638 0.000 0.593 -1 N N 1.157 119.365 118.700 -0.821 0.000 2.434 -1 N HA 0.712 5.455 4.740 0.006 0.000 0.272 -1 N C -0.028 175.292 175.510 -0.317 0.000 1.040 -1 N CA -0.098 52.684 53.050 -0.447 0.000 0.956 -1 N CB 1.341 39.691 38.487 -0.229 0.000 1.108 -1 N HN 0.806 nan 8.380 nan 0.000 0.481 3 D N 0.100 120.466 120.400 -0.057 0.000 2.671 3 D HA 0.656 5.299 4.640 0.006 0.000 0.232 3 D C -0.812 175.589 176.300 0.170 0.000 1.114 3 D CA 0.021 53.999 54.000 -0.037 0.000 0.858 3 D CB 1.428 42.071 40.800 -0.262 0.000 1.544 3 D HN 0.146 nan 8.370 nan 0.000 0.471 4 K N 1.750 122.272 120.400 0.203 0.000 2.422 4 K HA 0.565 4.888 4.320 0.006 0.000 0.251 4 K C -0.740 176.004 176.600 0.240 0.000 0.933 4 K CA -0.723 55.702 56.287 0.229 0.000 0.798 4 K CB 2.172 34.731 32.500 0.098 0.000 1.238 4 K HN 0.352 nan 8.250 nan 0.000 0.428 5 I N 3.546 124.214 120.570 0.163 0.000 2.307 5 I HA 0.179 4.353 4.170 0.006 0.000 0.289 5 I C -0.133 175.981 176.117 -0.005 0.000 1.021 5 I CA -0.571 60.763 61.300 0.055 0.000 1.224 5 I CB 0.939 38.858 38.000 -0.135 0.000 1.376 5 I HN 0.289 nan 8.210 nan 0.000 0.470 6 K N 5.649 126.055 120.400 0.010 0.000 2.322 6 K HA 0.472 4.796 4.320 0.006 0.000 0.283 6 K C -0.737 175.837 176.600 -0.043 0.000 1.042 6 K CA -0.425 55.850 56.287 -0.020 0.000 0.958 6 K CB 1.566 34.062 32.500 -0.007 0.000 0.984 6 K HN 0.308 nan 8.250 nan 0.000 0.473 7 V N 1.358 121.227 119.914 -0.074 0.000 2.628 7 V HA 0.489 4.613 4.120 0.006 0.000 0.306 7 V C 0.315 176.344 176.094 -0.107 0.000 1.045 7 V CA -0.981 61.264 62.300 -0.092 0.000 0.905 7 V CB 1.989 33.738 31.823 -0.123 0.000 0.997 7 V HN 0.931 nan 8.190 nan 0.000 0.436 8 G N 3.103 111.831 108.800 -0.121 0.000 2.502 8 G HA2 0.594 4.558 3.960 0.006 0.000 0.311 8 G HA3 0.594 4.558 3.960 0.006 0.000 0.311 8 G C -1.320 173.481 174.900 -0.165 0.000 1.270 8 G CA -0.404 44.606 45.100 -0.151 0.000 0.948 8 G HN 0.523 nan 8.290 nan 0.000 0.487 9 L N 2.631 123.767 121.223 -0.144 0.000 2.325 9 L HA 0.661 5.005 4.340 0.006 0.000 0.279 9 L C -0.861 175.939 176.870 -0.117 0.000 1.054 9 L CA -0.933 53.823 54.840 -0.140 0.000 0.804 9 L CB 1.524 43.511 42.059 -0.120 0.000 1.200 9 L HN 0.270 nan 8.230 nan 0.000 0.436 10 L N 5.714 126.866 121.223 -0.118 0.000 2.264 10 L HA 0.767 5.110 4.340 0.006 0.000 0.287 10 L C 0.510 177.372 176.870 -0.013 0.000 1.039 10 L CA 0.340 55.136 54.840 -0.072 0.000 0.829 10 L CB 0.281 42.299 42.059 -0.069 0.000 1.211 10 L HN 0.862 nan 8.230 nan 0.000 0.427 11 G N 2.725 111.543 108.800 0.029 0.000 2.781 11 G HA2 -0.303 3.661 3.960 0.006 0.000 0.683 11 G HA3 -0.303 3.661 3.960 0.006 0.000 0.683 11 G C -0.776 174.201 174.900 0.129 0.000 1.390 11 G CA -0.397 44.752 45.100 0.081 0.000 0.850 11 G HN 0.477 nan 8.290 nan 0.000 0.557 12 Y N 1.810 122.127 120.300 0.029 0.000 2.516 12 Y HA 0.513 5.066 4.550 0.005 0.000 0.341 12 Y C 1.361 177.300 175.900 0.064 0.000 0.912 12 Y CA 0.408 58.530 58.100 0.038 0.000 1.167 12 Y CB -0.025 38.447 38.460 0.019 0.000 1.195 12 Y HN 0.989 nan 8.280 nan 0.000 0.610 13 G N -0.281 108.557 108.800 0.062 0.000 2.570 13 G HA2 -0.160 3.803 3.960 0.006 0.000 0.276 13 G HA3 -0.160 3.803 3.960 0.006 0.000 0.276 13 G C 0.510 175.455 174.900 0.074 0.000 1.346 13 G CA -0.125 45.042 45.100 0.112 0.000 1.034 13 G HN 0.595 nan 8.290 nan 0.000 0.512 14 Y N 0.342 120.674 120.300 0.054 0.000 2.256 14 Y HA -0.132 4.421 4.550 0.005 0.000 0.288 14 Y C 2.717 178.649 175.900 0.053 0.000 1.155 14 Y CA 2.321 60.452 58.100 0.050 0.000 1.203 14 Y CB -0.132 38.383 38.460 0.091 0.000 0.980 14 Y HN 0.362 nan 8.280 nan 0.000 0.530 15 A N -1.007 121.925 122.820 0.186 0.000 1.897 15 A HA -0.104 4.220 4.320 0.006 0.000 0.215 15 A C 2.401 180.027 177.584 0.069 0.000 1.181 15 A CA 1.633 53.808 52.037 0.229 0.000 0.620 15 A CB -1.049 18.170 19.000 0.365 0.000 0.821 15 A HN 0.452 nan 8.150 nan 0.000 0.443 16 S N -0.190 115.504 115.700 -0.010 0.000 2.368 16 S HA -0.164 4.309 4.470 0.006 0.000 0.225 16 S C 2.039 176.370 174.600 -0.448 0.000 1.030 16 S CA 1.846 59.946 58.200 -0.167 0.000 0.999 16 S CB -0.236 62.796 63.200 -0.280 0.000 0.844 16 S HN 0.704 nan 8.310 nan 0.000 0.459 17 K N 1.050 121.042 120.400 -0.680 0.000 2.026 17 K HA -0.065 4.258 4.320 0.006 0.000 0.208 17 K C 1.898 178.301 176.600 -0.330 0.000 1.048 17 K CA 1.935 57.853 56.287 -0.614 0.000 0.929 17 K CB -0.525 31.732 32.500 -0.405 0.000 0.713 17 K HN 0.227 nan 8.250 nan 0.000 0.439 18 T N -0.700 113.558 114.554 -0.493 0.000 2.939 18 T HA 0.120 4.473 4.350 0.006 0.000 0.254 18 T C 1.110 175.425 174.700 -0.641 0.000 1.041 18 T CA 1.047 62.743 62.100 -0.673 0.000 1.142 18 T CB -0.159 67.973 68.868 -1.227 0.000 0.874 18 T HN 0.109 nan 8.240 nan 0.000 0.452 19 F N 0.156 119.925 119.950 -0.302 0.000 2.485 19 F HA 0.285 4.815 4.527 0.005 0.000 0.274 19 F C 2.595 178.157 175.800 -0.396 0.000 0.963 19 F CA 0.187 57.991 58.000 -0.326 0.000 1.169 19 F CB -0.616 38.066 39.000 -0.530 0.000 1.145 19 F HN 0.044 nan 8.300 nan 0.000 0.682 20 H N 0.485 119.506 119.070 -0.082 0.000 2.290 20 H HA -0.082 4.477 4.556 0.006 0.000 0.298 20 H C 2.238 177.351 175.328 -0.358 0.000 1.087 20 H CA 1.604 57.493 56.048 -0.264 0.000 1.291 20 H CB -0.952 28.653 29.762 -0.261 0.000 1.369 20 H HN 0.294 nan 8.280 nan 0.000 0.492 21 A N 1.850 124.545 122.820 -0.208 0.000 1.841 21 A HA -0.115 4.209 4.320 0.006 0.000 0.216 21 A C 0.022 177.348 177.584 -0.431 0.000 1.199 21 A CA 1.711 53.533 52.037 -0.358 0.000 0.621 21 A CB -1.542 17.285 19.000 -0.288 0.000 0.835 21 A HN 0.323 nan 8.150 nan 0.000 0.445 22 P HA -0.139 nan 4.420 nan 0.000 0.216 22 P C 1.444 178.624 177.300 -0.200 0.000 1.150 22 P CA 1.012 64.055 63.100 -0.094 0.000 0.843 22 P CB -0.106 31.617 31.700 0.039 0.000 0.787 23 L N -1.927 119.175 121.223 -0.201 0.000 2.131 23 L HA 0.000 4.344 4.340 0.006 0.000 0.206 23 L C 1.636 178.292 176.870 -0.356 0.000 1.087 23 L CA 0.358 55.090 54.840 -0.179 0.000 0.767 23 L CB -0.456 41.617 42.059 0.024 0.000 0.917 23 L HN -0.078 nan 8.230 nan 0.000 0.441 27 T N 3.866 118.334 114.554 -0.143 0.000 2.753 27 T HA 0.532 4.886 4.350 0.006 0.000 0.297 27 T C -2.605 172.047 174.700 -0.080 0.000 0.981 27 T CA -1.057 60.983 62.100 -0.099 0.000 0.956 27 T CB 2.124 70.933 68.868 -0.098 0.000 0.936 27 T HN -0.051 nan 8.240 nan 0.000 0.463 28 P HA 0.298 nan 4.420 nan 0.000 0.268 28 P C 1.126 178.437 177.300 0.019 0.000 1.205 28 P CA 0.613 63.711 63.100 -0.003 0.000 0.771 28 P CB 0.502 32.215 31.700 0.022 0.000 0.858 29 G N 1.540 110.381 108.800 0.069 0.000 2.268 29 G HA2 -0.205 3.758 3.960 0.006 0.000 0.240 29 G HA3 -0.205 3.758 3.960 0.006 0.000 0.240 29 G C -0.220 174.680 174.900 0.000 0.000 1.010 29 G CA -0.322 44.869 45.100 0.151 0.000 0.618 29 G HN 0.473 nan 8.290 nan 0.000 0.516 30 L N 0.911 122.088 121.223 -0.077 0.000 2.317 30 L HA 0.702 5.045 4.340 0.006 0.000 0.281 30 L C 0.016 176.823 176.870 -0.106 0.000 1.024 30 L CA -0.655 54.113 54.840 -0.119 0.000 0.810 30 L CB 1.935 43.892 42.059 -0.171 0.000 1.240 30 L HN 0.319 nan 8.230 nan 0.000 0.427 31 E N 3.720 123.863 120.200 -0.095 0.000 2.220 31 E HA 0.198 4.552 4.350 0.006 0.000 0.256 31 E C -1.229 175.300 176.600 -0.118 0.000 0.881 31 E CA -0.954 55.389 56.400 -0.095 0.000 0.766 31 E CB 1.833 31.505 29.700 -0.046 0.000 1.187 31 E HN 0.435 nan 8.360 nan 0.000 0.419 32 L N 5.395 126.519 121.223 -0.165 0.000 2.574 32 L HA 0.215 4.559 4.340 0.006 0.000 0.281 32 L C 0.885 177.687 176.870 -0.114 0.000 1.212 32 L CA 0.570 55.307 54.840 -0.172 0.000 1.082 32 L CB -0.063 41.843 42.059 -0.253 0.000 1.362 32 L HN 0.775 nan 8.230 nan 0.000 0.451 33 A N 3.602 126.369 122.820 -0.087 0.000 1.858 33 A HA 0.323 4.647 4.320 0.006 0.000 0.216 33 A C 1.135 178.689 177.584 -0.050 0.000 1.190 33 A CA 1.270 53.272 52.037 -0.058 0.000 0.617 33 A CB -0.715 18.255 19.000 -0.049 0.000 0.827 33 A HN 0.761 nan 8.150 nan 0.000 0.443 34 G N -3.029 105.734 108.800 -0.062 0.000 2.692 34 G HA2 0.520 4.483 3.960 0.006 0.000 0.291 34 G HA3 0.520 4.483 3.960 0.006 0.000 0.291 34 G C -1.706 173.164 174.900 -0.050 0.000 1.423 34 G CA -0.116 44.957 45.100 -0.044 0.000 0.843 34 G HN 0.522 nan 8.290 nan 0.000 0.486 35 V N 0.682 120.587 119.914 -0.015 0.000 2.638 35 V HA 0.625 4.748 4.120 0.006 0.000 0.306 35 V C 0.158 176.257 176.094 0.007 0.000 1.052 35 V CA -0.921 61.380 62.300 0.002 0.000 0.885 35 V CB 1.809 33.677 31.823 0.074 0.000 0.999 35 V HN 1.105 nan 8.190 nan 0.000 0.424 36 S N 2.743 118.438 115.700 -0.008 0.000 2.475 36 S HA 0.821 5.294 4.470 0.006 0.000 0.281 36 S C -0.250 174.371 174.600 0.035 0.000 1.198 36 S CA -0.452 57.749 58.200 0.003 0.000 1.063 36 S CB 1.461 64.649 63.200 -0.020 0.000 0.972 36 S HN 1.002 nan 8.310 nan 0.000 0.486 37 S N 1.697 117.416 115.700 0.033 0.000 2.567 37 S HA 0.489 4.963 4.470 0.006 0.000 0.270 37 S C 0.563 175.175 174.600 0.020 0.000 1.152 37 S CA -0.588 57.635 58.200 0.038 0.000 0.835 37 S CB 1.166 64.387 63.200 0.034 0.000 1.115 37 S HN 0.608 nan 8.310 nan 0.000 0.459 38 S N 1.335 117.048 115.700 0.022 0.000 2.348 38 S HA 0.065 4.538 4.470 0.006 0.000 0.219 38 S C 0.259 174.854 174.600 -0.008 0.000 1.033 38 S CA 0.927 59.136 58.200 0.013 0.000 0.974 38 S CB -0.239 62.973 63.200 0.021 0.000 0.868 38 S HN 0.761 nan 8.310 nan 0.000 0.459 39 D N 0.554 120.936 120.400 -0.030 0.000 2.454 39 D HA 0.573 5.217 4.640 0.006 0.000 0.225 39 D C 0.533 176.731 176.300 -0.169 0.000 1.081 39 D CA -0.198 53.760 54.000 -0.070 0.000 0.864 39 D CB 1.166 41.930 40.800 -0.060 0.000 1.040 39 D HN 0.102 nan 8.370 nan 0.000 0.517 40 A N 2.946 125.657 122.820 -0.183 0.000 1.972 40 A HA -0.150 4.174 4.320 0.006 0.000 0.219 40 A C 2.146 179.110 177.584 -1.032 0.000 1.169 40 A CA 1.623 53.384 52.037 -0.461 0.000 0.635 40 A CB -0.416 18.567 19.000 -0.029 0.000 0.810 40 A HN 0.536 nan 8.150 nan 0.000 0.446 41 S N 0.003 115.455 115.700 -0.413 0.000 2.387 41 S HA -0.263 4.210 4.470 0.006 0.000 0.230 41 S C 2.103 176.527 174.600 -0.293 0.000 1.035 41 S CA 2.203 60.273 58.200 -0.218 0.000 1.014 41 S CB -0.317 62.857 63.200 -0.043 0.000 0.836 41 S HN 0.616 nan 8.310 nan 0.000 0.466 42 K N 0.660 120.881 120.400 -0.298 0.000 2.147 42 K HA 0.003 4.326 4.320 0.006 0.000 0.205 42 K C 1.716 178.016 176.600 -0.500 0.000 1.049 42 K CA 1.689 57.809 56.287 -0.279 0.000 0.936 42 K CB -0.538 31.852 32.500 -0.183 0.000 0.722 42 K HN 0.307 nan 8.250 nan 0.000 0.446 43 V N 1.035 120.525 119.914 -0.706 0.000 2.273 43 V HA -0.203 3.921 4.120 0.006 0.000 0.242 43 V C 1.910 177.755 176.094 -0.415 0.000 1.035 43 V CA 2.093 63.883 62.300 -0.849 0.000 1.013 43 V CB -0.796 30.642 31.823 -0.641 0.000 0.652 43 V HN 0.466 nan 8.190 nan 0.000 0.452 44 H N 0.839 119.808 119.070 -0.168 0.000 2.390 44 H HA -0.153 4.406 4.556 0.006 0.000 0.298 44 H C 2.235 177.492 175.328 -0.119 0.000 1.106 44 H CA 1.222 57.214 56.048 -0.094 0.000 1.297 44 H CB -0.395 29.326 29.762 -0.068 0.000 1.375 44 H HN 0.456 nan 8.280 nan 0.000 0.509 45 A N 0.719 123.501 122.820 -0.062 0.000 2.093 45 A HA -0.238 4.085 4.320 0.006 0.000 0.222 45 A C 1.470 178.957 177.584 -0.161 0.000 1.162 45 A CA 2.246 54.227 52.037 -0.094 0.000 0.655 45 A CB -0.094 18.845 19.000 -0.101 0.000 0.805 45 A HN 0.426 nan 8.150 nan 0.000 0.461 46 D N -3.337 116.934 120.400 -0.215 0.000 2.766 46 D HA 0.097 4.741 4.640 0.006 0.000 0.284 46 D C -0.196 175.723 176.300 -0.636 0.000 1.050 46 D CA 0.537 54.262 54.000 -0.457 0.000 0.945 46 D CB 0.077 40.661 40.800 -0.359 0.000 1.272 46 D HN 0.598 nan 8.370 nan 0.000 0.482 47 W N 2.645 123.949 121.300 0.006 0.000 2.291 47 W HA 0.344 5.007 4.660 0.005 0.000 0.288 47 W C -2.600 173.943 176.519 0.040 0.000 0.976 47 W CA -1.435 55.925 57.345 0.026 0.000 1.744 47 W CB 1.840 31.331 29.460 0.051 0.000 1.815 47 W HN -0.180 nan 8.180 nan 0.000 0.396 48 P HA 0.412 nan 4.420 nan 0.000 0.301 48 P C -0.068 177.301 177.300 0.115 0.000 1.350 48 P CA -0.428 62.750 63.100 0.131 0.000 0.941 48 P CB 1.526 33.251 31.700 0.041 0.000 1.128 49 A N 3.493 126.365 122.820 0.086 0.000 2.598 49 A HA 0.146 4.470 4.320 0.006 0.000 0.239 49 A C 0.563 178.209 177.584 0.104 0.000 1.032 49 A CA 0.572 52.644 52.037 0.058 0.000 0.760 49 A CB -1.067 17.955 19.000 0.037 0.000 0.946 49 A HN 0.501 nan 8.150 nan 0.000 0.512 50 I N 1.063 121.682 120.570 0.081 0.000 2.779 50 I HA 0.364 4.537 4.170 0.006 0.000 0.294 50 I C -2.623 173.560 176.117 0.110 0.000 1.241 50 I CA -3.103 58.303 61.300 0.177 0.000 1.069 50 I CB 0.521 38.818 38.000 0.495 0.000 1.772 50 I HN 0.123 nan 8.210 nan 0.000 0.582 51 P HA 0.082 nan 4.420 nan 0.000 0.235 51 P C 0.048 177.374 177.300 0.043 0.000 1.720 51 P CA 0.284 63.405 63.100 0.034 0.000 1.003 51 P CB -0.156 31.551 31.700 0.011 0.000 1.968 52 V N 2.004 121.965 119.914 0.079 0.000 2.614 52 V HA 0.195 4.318 4.120 0.006 0.000 0.291 52 V C 0.777 176.898 176.094 0.045 0.000 1.049 52 V CA -0.216 62.127 62.300 0.072 0.000 1.038 52 V CB 1.470 33.364 31.823 0.118 0.000 0.980 52 V HN 0.181 nan 8.190 nan 0.000 0.481 53 V N 2.254 122.183 119.914 0.025 0.000 2.864 53 V HA 0.645 4.768 4.120 0.006 0.000 0.314 53 V C 0.623 176.730 176.094 0.020 0.000 1.073 53 V CA 0.136 62.447 62.300 0.018 0.000 0.956 53 V CB 1.929 33.754 31.823 0.003 0.000 1.023 53 V HN 0.844 nan 8.190 nan 0.000 0.435 54 S N -0.029 115.686 115.700 0.024 0.000 2.575 54 S HA 0.175 4.649 4.470 0.006 0.000 0.215 54 S C 0.202 174.821 174.600 0.033 0.000 0.966 54 S CA 0.729 58.945 58.200 0.027 0.000 0.911 54 S CB -0.439 62.777 63.200 0.026 0.000 0.780 54 S HN 1.066 nan 8.310 nan 0.000 0.514 55 D N 0.515 120.936 120.400 0.035 0.000 2.855 55 D HA 0.464 5.108 4.640 0.006 0.000 0.241 55 D C -2.346 173.990 176.300 0.060 0.000 1.277 55 D CA -1.931 52.102 54.000 0.054 0.000 0.918 55 D CB 1.943 42.779 40.800 0.059 0.000 1.462 55 D HN -0.222 nan 8.370 nan 0.000 0.559 56 P HA -0.163 nan 4.420 nan 0.000 0.217 56 P C 0.306 177.709 177.300 0.171 0.000 1.148 56 P CA 0.995 64.121 63.100 0.042 0.000 0.828 56 P CB 0.199 32.023 31.700 0.206 0.000 0.783 60 F N 2.044 121.985 119.950 -0.015 0.000 2.147 60 F HA -0.228 4.302 4.527 0.005 0.000 0.301 60 F C 2.087 177.878 175.800 -0.014 0.000 1.084 60 F CA 2.443 60.432 58.000 -0.019 0.000 1.268 60 F CB -0.941 38.046 39.000 -0.021 0.000 1.009 60 F HN 0.202 nan 8.300 nan 0.000 0.486 61 N N -0.650 118.148 118.700 0.163 0.000 2.080 61 N HA -0.160 4.584 4.740 0.006 0.000 0.189 61 N C 0.480 176.019 175.510 0.049 0.000 1.036 61 N CA 0.510 53.615 53.050 0.090 0.000 0.846 61 N CB -0.316 38.213 38.487 0.070 0.000 1.015 61 N HN 0.061 nan 8.380 nan 0.000 0.423 62 D N 1.677 122.092 120.400 0.025 0.000 2.661 62 D HA -0.067 4.576 4.640 0.006 0.000 0.244 62 D C -1.562 174.746 176.300 0.013 0.000 1.196 62 D CA -0.937 53.068 54.000 0.008 0.000 0.881 62 D CB 0.914 41.706 40.800 -0.013 0.000 1.141 62 D HN 0.250 nan 8.370 nan 0.000 0.530 63 P HA -0.076 nan 4.420 nan 0.000 0.231 63 P C 0.979 178.290 177.300 0.018 0.000 1.168 63 P CA 0.482 63.593 63.100 0.019 0.000 0.779 63 P CB 0.203 31.914 31.700 0.017 0.000 0.844 64 S N -0.958 114.750 115.700 0.014 0.000 2.458 64 S HA 0.073 4.547 4.470 0.006 0.000 0.223 64 S C 1.128 175.739 174.600 0.018 0.000 1.019 64 S CA -0.226 57.984 58.200 0.018 0.000 0.937 64 S CB -0.996 62.212 63.200 0.013 0.000 0.788 64 S HN -0.007 nan 8.310 nan 0.000 0.511 65 I N 3.209 123.782 120.570 0.005 0.000 2.775 65 I HA -0.001 4.173 4.170 0.006 0.000 0.290 65 I C 0.536 176.664 176.117 0.018 0.000 1.203 65 I CA 0.199 61.497 61.300 -0.004 0.000 1.433 65 I CB 0.560 38.539 38.000 -0.035 0.000 1.354 65 I HN 0.260 nan 8.210 nan 0.000 0.579 66 D N 4.755 125.173 120.400 0.032 0.000 2.463 66 D HA 0.140 4.784 4.640 0.006 0.000 0.237 66 D C -0.025 176.342 176.300 0.113 0.000 1.013 66 D CA 0.504 54.558 54.000 0.090 0.000 0.910 66 D CB 0.598 41.460 40.800 0.104 0.000 1.080 66 D HN 0.195 nan 8.370 nan 0.000 0.498 67 L N 0.960 122.206 121.223 0.039 0.000 2.381 67 L HA 0.460 4.803 4.340 0.006 0.000 0.268 67 L C -1.756 175.098 176.870 -0.028 0.000 0.997 67 L CA -0.683 54.176 54.840 0.032 0.000 0.818 67 L CB 2.335 44.391 42.059 -0.005 0.000 1.310 67 L HN -0.250 nan 8.230 nan 0.000 0.416 68 I N 5.507 126.061 120.570 -0.027 0.000 2.447 68 I HA 0.420 4.594 4.170 0.006 0.000 0.287 68 I C -0.520 175.550 176.117 -0.078 0.000 1.023 68 I CA -0.632 60.617 61.300 -0.086 0.000 1.083 68 I CB 1.930 39.874 38.000 -0.092 0.000 1.245 68 I HN 0.521 nan 8.210 nan 0.000 0.434 69 V N 5.723 125.561 119.914 -0.127 0.000 2.483 69 V HA 0.670 4.794 4.120 0.006 0.000 0.295 69 V C -0.330 175.626 176.094 -0.230 0.000 1.035 69 V CA -0.437 61.755 62.300 -0.181 0.000 0.896 69 V CB 1.953 33.632 31.823 -0.240 0.000 0.986 69 V HN 0.512 nan 8.190 nan 0.000 0.447 70 I N 6.759 127.176 120.570 -0.255 0.000 2.502 70 I HA 0.439 4.613 4.170 0.006 0.000 0.276 70 I C -2.196 173.726 176.117 -0.326 0.000 1.057 70 I CA -1.387 59.770 61.300 -0.238 0.000 1.163 70 I CB 2.453 40.336 38.000 -0.195 0.000 1.288 70 I HN 0.542 nan 8.210 nan 0.000 0.479 71 P HA 0.140 nan 4.420 nan 0.000 0.276 71 P C 0.436 177.821 177.300 0.143 0.000 1.585 71 P CA -0.049 63.024 63.100 -0.045 0.000 1.162 71 P CB 0.104 31.753 31.700 -0.084 0.000 1.556 72 T N -2.087 112.570 114.554 0.171 0.000 2.753 72 T HA 0.343 4.697 4.350 0.006 0.000 0.309 72 T C -2.359 172.487 174.700 0.244 0.000 1.043 72 T CA -1.749 60.470 62.100 0.199 0.000 0.964 72 T CB -1.341 67.626 68.868 0.165 0.000 1.206 72 T HN -0.129 nan 8.240 nan 0.000 0.528 73 P HA 0.202 nan 4.420 nan 0.000 0.266 73 P C 0.393 177.601 177.300 -0.154 0.000 1.195 73 P CA -0.275 62.838 63.100 0.023 0.000 0.768 73 P CB 0.247 31.966 31.700 0.033 0.000 0.838 74 N N 2.263 120.787 118.700 -0.294 0.000 2.091 74 N HA -0.214 4.530 4.740 0.006 0.000 0.193 74 N C 0.978 176.250 175.510 -0.396 0.000 1.021 74 N CA 1.899 54.618 53.050 -0.552 0.000 0.862 74 N CB -0.872 37.425 38.487 -0.317 0.000 1.018 74 N HN 0.570 nan 8.380 nan 0.000 0.429 75 D N -0.537 119.760 120.400 -0.173 0.000 2.277 75 D HA -0.057 4.587 4.640 0.006 0.000 0.208 75 D C 1.576 177.882 176.300 0.012 0.000 0.962 75 D CA 1.239 55.195 54.000 -0.073 0.000 0.865 75 D CB -1.013 39.762 40.800 -0.042 0.000 0.939 75 D HN 0.441 nan 8.370 nan 0.000 0.510 76 T N -2.805 111.774 114.554 0.041 0.000 3.043 76 T HA -0.065 4.289 4.350 0.006 0.000 0.263 76 T C 1.710 176.532 174.700 0.203 0.000 1.094 76 T CA 0.559 62.730 62.100 0.118 0.000 1.127 76 T CB -0.791 68.153 68.868 0.126 0.000 0.905 76 T HN 0.293 nan 8.240 nan 0.000 0.490 77 H N -0.157 118.949 119.070 0.061 0.000 2.267 77 H HA -0.136 4.423 4.556 0.006 0.000 0.291 77 H C 1.948 177.319 175.328 0.072 0.000 1.094 77 H CA 1.832 57.919 56.048 0.065 0.000 1.227 77 H CB -0.325 29.469 29.762 0.053 0.000 1.351 77 H HN 0.390 nan 8.280 nan 0.000 0.483 78 F N 1.457 121.447 119.950 0.067 0.000 2.051 78 F HA -0.099 4.431 4.527 0.004 0.000 0.296 78 F C -0.953 174.846 175.800 -0.001 0.000 1.122 78 F CA 0.817 58.809 58.000 -0.013 0.000 1.201 78 F CB -1.220 37.746 39.000 -0.056 0.000 0.978 78 F HN 0.012 nan 8.300 nan 0.000 0.472 79 P HA -0.249 nan 4.420 nan 0.000 0.213 79 P C 2.226 179.409 177.300 -0.196 0.000 1.176 79 P CA 2.363 65.368 63.100 -0.158 0.000 0.919 79 P CB -0.251 31.444 31.700 -0.007 0.000 0.791 80 L N -1.326 119.864 121.223 -0.054 0.000 2.013 80 L HA -0.263 4.081 4.340 0.006 0.000 0.212 80 L C 2.544 179.405 176.870 -0.015 0.000 1.073 80 L CA 1.931 56.781 54.840 0.016 0.000 0.753 80 L CB -1.432 40.732 42.059 0.175 0.000 0.890 80 L HN -0.023 nan 8.230 nan 0.000 0.432 81 A N -0.675 122.121 122.820 -0.041 0.000 1.865 81 A HA -0.255 4.069 4.320 0.006 0.000 0.217 81 A C 2.284 179.772 177.584 -0.159 0.000 1.191 81 A CA 1.628 53.631 52.037 -0.057 0.000 0.623 81 A CB -0.549 18.430 19.000 -0.036 0.000 0.826 81 A HN 0.429 nan 8.150 nan 0.000 0.444 82 Q N -0.077 119.528 119.800 -0.325 0.000 2.014 82 Q HA -0.164 4.179 4.340 0.006 0.000 0.207 82 Q C 2.540 178.425 176.000 -0.192 0.000 0.993 82 Q CA 1.954 57.591 55.803 -0.277 0.000 0.850 82 Q CB -0.740 27.700 28.738 -0.498 0.000 0.916 82 Q HN 0.659 nan 8.270 nan 0.000 0.417 83 S N 1.017 116.520 115.700 -0.328 0.000 2.380 83 S HA -0.236 4.238 4.470 0.006 0.000 0.229 83 S C 1.981 176.327 174.600 -0.424 0.000 1.043 83 S CA 1.378 59.281 58.200 -0.494 0.000 1.038 83 S CB -0.340 62.316 63.200 -0.907 0.000 0.872 83 S HN 0.541 nan 8.310 nan 0.000 0.456 84 A N 1.205 123.902 122.820 -0.206 0.000 1.873 84 A HA 0.030 4.354 4.320 0.006 0.000 0.215 84 A C 2.138 179.738 177.584 0.025 0.000 1.186 84 A CA 1.149 53.306 52.037 0.200 0.000 0.616 84 A CB -0.711 18.503 19.000 0.358 0.000 0.823 84 A HN 0.454 nan 8.150 nan 0.000 0.442 85 L N -0.731 120.426 121.223 -0.111 0.000 2.083 85 L HA -0.187 4.156 4.340 0.006 0.000 0.209 85 L C 3.076 179.871 176.870 -0.125 0.000 1.083 85 L CA 0.923 55.603 54.840 -0.265 0.000 0.752 85 L CB -0.549 41.077 42.059 -0.722 0.000 0.899 85 L HN 0.457 nan 8.230 nan 0.000 0.433 86 A N 0.254 123.088 122.820 0.023 0.000 1.877 86 A HA -0.147 4.177 4.320 0.006 0.000 0.216 86 A C 2.364 179.961 177.584 0.022 0.000 1.186 86 A CA 1.588 53.677 52.037 0.087 0.000 0.620 86 A CB -0.679 18.334 19.000 0.021 0.000 0.822 86 A HN 0.379 nan 8.150 nan 0.000 0.443 87 A N -1.312 121.512 122.820 0.006 0.000 2.248 87 A HA 0.371 4.694 4.320 0.006 0.000 0.210 87 A C 1.716 179.313 177.584 0.022 0.000 1.174 87 A CA 1.227 53.288 52.037 0.039 0.000 0.750 87 A CB -1.381 17.697 19.000 0.130 0.000 0.780 87 A HN 2.011 nan 8.150 nan 0.000 0.478 88 G N -0.726 108.066 108.800 -0.014 0.000 2.221 88 G HA2 -0.261 3.703 3.960 0.006 0.000 0.265 88 G HA3 -0.261 3.703 3.960 0.006 0.000 0.265 88 G C -0.020 174.814 174.900 -0.109 0.000 1.041 88 G CA 0.698 45.762 45.100 -0.059 0.000 0.807 88 G HN 0.626 nan 8.290 nan 0.000 0.502 89 K N 0.075 120.419 120.400 -0.094 0.000 2.259 89 K HA 0.487 4.810 4.320 0.006 0.000 0.249 89 K C 0.411 176.924 176.600 -0.145 0.000 0.942 89 K CA -1.047 55.181 56.287 -0.099 0.000 0.816 89 K CB 1.167 33.673 32.500 0.010 0.000 1.155 89 K HN 0.344 nan 8.250 nan 0.000 0.428 90 H N 0.579 119.636 119.070 -0.021 0.000 2.757 90 H HA 0.147 4.706 4.556 0.006 0.000 0.370 90 H C -0.367 174.941 175.328 -0.033 0.000 1.172 90 H CA 0.194 56.221 56.048 -0.035 0.000 1.426 90 H CB 0.867 30.599 29.762 -0.049 0.000 1.438 90 H HN 0.093 nan 8.280 nan 0.000 0.612 91 V N 2.903 122.873 119.914 0.094 0.000 2.668 91 V HA 0.122 4.246 4.120 0.006 0.000 0.304 91 V C -0.286 175.825 176.094 0.028 0.000 1.071 91 V CA -0.761 61.565 62.300 0.043 0.000 0.894 91 V CB 2.225 34.069 31.823 0.034 0.000 1.008 91 V HN 0.419 nan 8.190 nan 0.000 0.425 92 V N 5.622 125.538 119.914 0.004 0.000 2.357 92 V HA 0.483 4.606 4.120 0.006 0.000 0.284 92 V C -0.171 175.888 176.094 -0.059 0.000 1.018 92 V CA -0.485 61.815 62.300 0.001 0.000 0.841 92 V CB 1.888 33.732 31.823 0.035 0.000 0.991 92 V HN 0.631 nan 8.190 nan 0.000 0.437 93 V N 4.046 123.938 119.914 -0.037 0.000 2.472 93 V HA 0.417 4.541 4.120 0.006 0.000 0.290 93 V C 0.144 176.189 176.094 -0.081 0.000 1.037 93 V CA -0.567 61.682 62.300 -0.085 0.000 0.908 93 V CB 1.843 33.748 31.823 0.136 0.000 0.985 93 V HN 0.808 nan 8.190 nan 0.000 0.454 94 D N 2.580 122.898 120.400 -0.136 0.000 2.433 94 D HA 0.296 4.939 4.640 0.006 0.000 0.255 94 D C -0.025 176.354 176.300 0.132 0.000 1.226 94 D CA -0.378 53.647 54.000 0.042 0.000 1.015 94 D CB 0.971 41.837 40.800 0.110 0.000 1.091 94 D HN 0.453 nan 8.370 nan 0.000 0.527 95 K N 0.768 121.228 120.400 0.099 0.000 2.144 95 K HA 0.406 4.730 4.320 0.006 0.000 0.270 95 K C -2.107 174.569 176.600 0.126 0.000 1.005 95 K CA -1.396 54.923 56.287 0.054 0.000 0.932 95 K CB 0.749 33.162 32.500 -0.144 0.000 1.021 95 K HN 0.247 nan 8.250 nan 0.000 0.462 96 P HA 0.008 nan 4.420 nan 0.000 0.275 96 P C 0.223 177.657 177.300 0.224 0.000 1.227 96 P CA -0.449 62.680 63.100 0.047 0.000 0.781 96 P CB 0.359 32.018 31.700 -0.068 0.000 0.906 97 F N 1.846 121.813 119.950 0.028 0.000 2.027 97 F HA -0.164 4.367 4.527 0.007 0.000 0.297 97 F C 0.647 176.560 175.800 0.187 0.000 1.129 97 F CA 1.997 60.051 58.000 0.090 0.000 1.195 97 F CB -0.603 38.420 39.000 0.037 0.000 0.960 97 F HN 0.232 nan 8.300 nan 0.000 0.485 98 T N -1.545 113.010 114.554 0.001 0.000 2.816 98 T HA 0.379 4.733 4.350 0.006 0.000 0.299 98 T C 0.553 175.161 174.700 -0.152 0.000 1.230 98 T CA -0.219 61.783 62.100 -0.164 0.000 1.007 98 T CB 1.960 70.587 68.868 -0.402 0.000 1.289 98 T HN -0.229 nan 8.240 nan 0.000 0.508 99 V N 0.784 120.595 119.914 -0.172 0.000 2.871 99 V HA 0.137 4.261 4.120 0.006 0.000 0.256 99 V C 0.947 176.941 176.094 -0.167 0.000 1.082 99 V CA 1.234 63.427 62.300 -0.179 0.000 1.105 99 V CB -0.034 31.694 31.823 -0.159 0.000 0.713 99 V HN 0.879 nan 8.190 nan 0.000 0.473 100 T N -1.000 113.440 114.554 -0.189 0.000 2.909 100 T HA 0.471 4.825 4.350 0.006 0.000 0.299 100 T C 0.580 175.183 174.700 -0.161 0.000 1.073 100 T CA -0.542 61.456 62.100 -0.170 0.000 0.999 100 T CB 2.465 71.206 68.868 -0.211 0.000 1.098 100 T HN -0.115 nan 8.240 nan 0.000 0.477 101 L N 1.383 122.547 121.223 -0.099 0.000 2.046 101 L HA -0.077 4.266 4.340 0.006 0.000 0.208 101 L C 2.804 179.620 176.870 -0.090 0.000 1.077 101 L CA 1.319 56.121 54.840 -0.063 0.000 0.747 101 L CB -0.424 41.622 42.059 -0.021 0.000 0.896 101 L HN 0.737 nan 8.230 nan 0.000 0.432 102 S N -0.429 115.202 115.700 -0.116 0.000 2.374 102 S HA -0.285 4.188 4.470 0.006 0.000 0.227 102 S C 1.947 176.428 174.600 -0.199 0.000 1.037 102 S CA 1.729 59.851 58.200 -0.130 0.000 1.024 102 S CB -0.098 63.018 63.200 -0.140 0.000 0.861 102 S HN 0.465 nan 8.310 nan 0.000 0.456 103 Q N 0.391 119.983 119.800 -0.346 0.000 2.016 103 Q HA 0.009 4.352 4.340 0.006 0.000 0.200 103 Q C 2.708 178.579 176.000 -0.216 0.000 0.978 103 Q CA 1.408 56.872 55.803 -0.564 0.000 0.833 103 Q CB -0.526 27.726 28.738 -0.810 0.000 0.895 103 Q HN 0.702 nan 8.270 nan 0.000 0.427 104 A N 1.937 124.608 122.820 -0.247 0.000 1.873 104 A HA -0.272 4.051 4.320 0.006 0.000 0.218 104 A C 1.839 179.441 177.584 0.030 0.000 1.193 104 A CA 1.902 53.786 52.037 -0.254 0.000 0.629 104 A CB -0.791 18.128 19.000 -0.136 0.000 0.826 104 A HN 0.348 nan 8.150 nan 0.000 0.447 105 N N 0.152 118.877 118.700 0.043 0.000 2.166 105 N HA -0.133 4.611 4.740 0.006 0.000 0.186 105 N C 1.968 177.541 175.510 0.105 0.000 1.019 105 N CA 1.434 54.535 53.050 0.084 0.000 0.856 105 N CB -0.485 38.032 38.487 0.050 0.000 0.993 105 N HN 0.509 nan 8.380 nan 0.000 0.426 106 A N 1.821 124.703 122.820 0.102 0.000 1.883 106 A HA -0.109 4.215 4.320 0.006 0.000 0.217 106 A C 2.418 180.142 177.584 0.233 0.000 1.186 106 A CA 1.056 53.198 52.037 0.174 0.000 0.624 106 A CB -0.828 18.318 19.000 0.244 0.000 0.822 106 A HN 0.197 nan 8.150 nan 0.000 0.444 107 L N -0.756 120.617 121.223 0.251 0.000 2.046 107 L HA -0.215 4.128 4.340 0.006 0.000 0.208 107 L C 2.603 179.582 176.870 0.181 0.000 1.077 107 L CA 1.859 56.822 54.840 0.205 0.000 0.747 107 L CB -0.490 41.680 42.059 0.186 0.000 0.896 107 L HN 0.430 nan 8.230 nan 0.000 0.432 108 K N 0.790 121.311 120.400 0.202 0.000 2.103 108 K HA -0.212 4.111 4.320 0.006 0.000 0.207 108 K C 1.775 178.451 176.600 0.127 0.000 1.048 108 K CA 1.690 58.080 56.287 0.171 0.000 0.930 108 K CB -0.048 32.555 32.500 0.172 0.000 0.716 108 K HN 0.387 nan 8.250 nan 0.000 0.444 109 E N -1.220 119.060 120.200 0.134 0.000 2.042 109 E HA -0.138 4.216 4.350 0.006 0.000 0.189 109 E C 2.065 178.758 176.600 0.154 0.000 0.974 109 E CA 0.903 57.374 56.400 0.120 0.000 0.806 109 E CB -0.374 29.389 29.700 0.104 0.000 0.769 109 E HN 0.560 nan 8.360 nan 0.000 0.451 110 H N 0.449 119.550 119.070 0.051 0.000 2.353 110 H HA -0.123 4.437 4.556 0.005 0.000 0.298 110 H C 1.915 177.256 175.328 0.022 0.000 1.103 110 H CA 1.135 57.200 56.048 0.028 0.000 1.293 110 H CB 0.146 29.918 29.762 0.016 0.000 1.372 110 H HN 0.183 nan 8.280 nan 0.000 0.501 111 A N 0.036 122.853 122.820 -0.005 0.000 2.066 111 A HA -0.124 4.199 4.320 0.006 0.000 0.218 111 A C 2.112 179.699 177.584 0.005 0.000 1.157 111 A CA 1.339 53.329 52.037 -0.079 0.000 0.670 111 A CB -0.116 18.860 19.000 -0.039 0.000 0.804 111 A HN 0.529 nan 8.150 nan 0.000 0.453 112 D N -0.200 120.231 120.400 0.052 0.000 2.213 112 D HA -0.086 4.558 4.640 0.006 0.000 0.205 112 D C 0.744 177.076 176.300 0.053 0.000 0.961 112 D CA 0.883 54.914 54.000 0.053 0.000 0.853 112 D CB 0.001 40.837 40.800 0.060 0.000 0.967 112 D HN 0.319 nan 8.370 nan 0.000 0.496 113 D N 0.274 120.717 120.400 0.072 0.000 2.183 113 D HA -0.034 4.610 4.640 0.006 0.000 0.203 113 D C 1.555 177.891 176.300 0.061 0.000 0.969 113 D CA 0.606 54.647 54.000 0.068 0.000 0.842 113 D CB -0.144 40.705 40.800 0.082 0.000 0.957 113 D HN 0.139 nan 8.370 nan 0.000 0.484 114 A N 0.003 122.862 122.820 0.065 0.000 2.278 114 A HA 0.430 4.754 4.320 0.006 0.000 0.212 114 A C 1.688 179.270 177.584 -0.004 0.000 1.213 114 A CA 0.714 52.771 52.037 0.034 0.000 0.840 114 A CB -0.491 18.524 19.000 0.026 0.000 0.866 114 A HN 0.194 nan 8.150 nan 0.000 0.489 115 G N -0.668 108.139 108.800 0.011 0.000 2.258 115 G HA2 -0.249 3.715 3.960 0.006 0.000 0.274 115 G HA3 -0.249 3.715 3.960 0.006 0.000 0.274 115 G C 0.021 174.924 174.900 0.005 0.000 1.021 115 G CA 0.818 45.929 45.100 0.018 0.000 0.798 115 G HN 0.497 nan 8.290 nan 0.000 0.507 116 L N -1.038 120.163 121.223 -0.036 0.000 2.352 116 L HA 0.723 5.066 4.340 0.006 0.000 0.269 116 L C 0.733 177.651 176.870 0.080 0.000 1.034 116 L CA -1.260 53.522 54.840 -0.097 0.000 0.806 116 L CB 1.736 43.655 42.059 -0.233 0.000 1.244 116 L HN 0.186 nan 8.230 nan 0.000 0.447 117 L N 2.628 124.056 121.223 0.342 0.000 2.305 117 L HA 0.497 4.841 4.340 0.006 0.000 0.281 117 L C -1.063 175.880 176.870 0.121 0.000 1.085 117 L CA -0.395 54.576 54.840 0.217 0.000 0.813 117 L CB 1.183 43.327 42.059 0.143 0.000 1.157 117 L HN 0.454 nan 8.230 nan 0.000 0.436 118 L N 5.118 126.376 121.223 0.059 0.000 2.356 118 L HA 0.702 5.046 4.340 0.006 0.000 0.277 118 L C -0.761 176.111 176.870 0.004 0.000 0.996 118 L CA 0.310 55.178 54.840 0.046 0.000 0.822 118 L CB 1.843 43.948 42.059 0.076 0.000 1.256 118 L HN 0.704 nan 8.230 nan 0.000 0.413 119 S N 3.332 119.021 115.700 -0.019 0.000 2.556 119 S HA 0.888 5.361 4.470 0.006 0.000 0.271 119 S C -1.544 173.010 174.600 -0.076 0.000 1.135 119 S CA -0.490 57.685 58.200 -0.040 0.000 0.858 119 S CB 1.619 64.818 63.200 -0.001 0.000 1.114 119 S HN 0.463 nan 8.310 nan 0.000 0.468 120 V N 3.169 123.011 119.914 -0.120 0.000 2.667 120 V HA 0.549 4.673 4.120 0.006 0.000 0.308 120 V C -0.563 175.472 176.094 -0.099 0.000 1.048 120 V CA -0.715 61.456 62.300 -0.215 0.000 0.928 120 V CB 1.580 33.096 31.823 -0.511 0.000 1.004 120 V HN 0.879 nan 8.190 nan 0.000 0.444 121 F N 4.022 123.743 119.950 -0.382 0.000 2.626 121 F HA 0.337 4.868 4.527 0.006 0.000 0.353 121 F C 0.813 176.307 175.800 -0.510 0.000 1.230 121 F CA -0.405 57.248 58.000 -0.578 0.000 1.298 121 F CB -0.554 38.209 39.000 -0.394 0.000 1.670 121 F HN 0.521 nan 8.300 nan 0.000 0.633 122 H N 4.806 123.613 119.070 -0.438 0.000 2.855 122 H HA 0.069 4.629 4.556 0.007 0.000 0.238 122 H C 1.323 176.389 175.328 -0.436 0.000 1.847 122 H CA 0.016 55.849 56.048 -0.358 0.000 1.368 122 H CB -0.164 29.485 29.762 -0.187 0.000 1.758 122 H HN 0.584 nan 8.280 nan 0.000 0.546 123 N N 1.419 119.578 118.700 -0.903 0.000 2.364 123 N HA -0.149 4.594 4.740 0.006 0.000 0.183 123 N C 1.233 176.712 175.510 -0.052 0.000 1.022 123 N CA 0.494 53.059 53.050 -0.808 0.000 0.883 123 N CB 0.000 37.396 38.487 -1.819 0.000 0.965 123 N HN 0.343 nan 8.380 nan 0.000 0.438 124 R N 0.471 120.918 120.500 -0.089 0.000 2.339 124 R HA 0.164 4.508 4.340 0.006 0.000 0.199 124 R C 1.494 177.755 176.300 -0.065 0.000 1.018 124 R CA 0.023 56.166 56.100 0.070 0.000 1.036 124 R CB -0.065 30.213 30.300 -0.037 0.000 0.899 124 R HN 0.320 nan 8.270 nan 0.000 0.473 125 R N -0.426 119.945 120.500 -0.215 0.000 2.357 125 R HA -0.083 4.261 4.340 0.006 0.000 0.202 125 R C 0.596 176.644 176.300 -0.420 0.000 1.047 125 R CA 0.714 56.480 56.100 -0.558 0.000 1.034 125 R CB 0.175 29.893 30.300 -0.970 0.000 0.875 125 R HN 0.340 nan 8.270 nan 0.000 0.473 126 W N 0.601 122.061 121.300 0.266 0.000 2.467 126 W HA 0.202 4.865 4.660 0.006 0.000 0.369 126 W C -0.545 176.107 176.519 0.222 0.000 0.938 126 W CA -0.980 56.542 57.345 0.296 0.000 1.845 126 W CB 0.343 30.007 29.460 0.341 0.000 1.167 126 W HN -0.103 nan 8.180 nan 0.000 0.558 127 D N 0.459 121.089 120.400 0.383 0.000 2.423 127 D HA -0.027 4.617 4.640 0.006 0.000 0.238 127 D C 1.687 178.103 176.300 0.192 0.000 1.142 127 D CA 0.650 54.789 54.000 0.231 0.000 0.884 127 D CB 1.514 42.472 40.800 0.264 0.000 1.199 127 D HN -0.091 nan 8.370 nan 0.000 0.438 128 S N 1.917 117.669 115.700 0.087 0.000 2.365 128 S HA -0.297 4.177 4.470 0.006 0.000 0.225 128 S C 1.319 176.002 174.600 0.138 0.000 1.039 128 S CA 1.744 59.988 58.200 0.072 0.000 1.033 128 S CB -0.396 62.810 63.200 0.011 0.000 0.887 128 S HN 0.616 nan 8.310 nan 0.000 0.447 129 D N 1.043 121.554 120.400 0.186 0.000 2.117 129 D HA -0.124 4.519 4.640 0.006 0.000 0.197 129 D C 1.572 178.151 176.300 0.465 0.000 0.987 129 D CA 0.896 55.074 54.000 0.297 0.000 0.829 129 D CB -0.866 40.026 40.800 0.153 0.000 0.961 129 D HN 0.449 nan 8.370 nan 0.000 0.460 130 F N 1.101 121.237 119.950 0.309 0.000 2.102 130 F HA -0.018 4.513 4.527 0.007 0.000 0.298 130 F C 2.076 177.885 175.800 0.014 0.000 1.105 130 F CA 1.152 59.270 58.000 0.195 0.000 1.239 130 F CB -0.343 38.734 39.000 0.129 0.000 0.991 130 F HN -0.088 nan 8.300 nan 0.000 0.474 131 L N -0.491 120.748 121.223 0.027 0.000 1.990 131 L HA -0.316 4.027 4.340 0.006 0.000 0.213 131 L C 2.373 179.138 176.870 -0.174 0.000 1.072 131 L CA 2.092 56.863 54.840 -0.115 0.000 0.755 131 L CB -1.396 40.681 42.059 0.030 0.000 0.889 131 L HN 0.141 nan 8.230 nan 0.000 0.432 132 T N 0.200 114.710 114.554 -0.074 0.000 2.665 132 T HA -0.244 4.110 4.350 0.006 0.000 0.268 132 T C 1.787 176.343 174.700 -0.240 0.000 1.035 132 T CA 1.743 63.781 62.100 -0.104 0.000 1.151 132 T CB -0.356 68.516 68.868 0.007 0.000 0.862 132 T HN 0.139 nan 8.240 nan 0.000 0.438 133 L N 1.200 122.271 121.223 -0.254 0.000 1.994 133 L HA -0.028 4.316 4.340 0.006 0.000 0.208 133 L C 2.268 178.847 176.870 -0.485 0.000 1.071 133 L CA 1.828 56.430 54.840 -0.397 0.000 0.745 133 L CB -0.601 41.247 42.059 -0.350 0.000 0.892 133 L HN 0.094 nan 8.230 nan 0.000 0.431 134 K N -1.179 118.853 120.400 -0.613 0.000 2.089 134 K HA -0.208 4.116 4.320 0.006 0.000 0.210 134 K C 1.843 178.217 176.600 -0.377 0.000 1.048 134 K CA 2.224 58.165 56.287 -0.577 0.000 0.926 134 K CB -0.485 31.638 32.500 -0.627 0.000 0.714 134 K HN 0.464 nan 8.250 nan 0.000 0.448 135 T N 1.601 115.971 114.554 -0.307 0.000 2.821 135 T HA -0.110 4.243 4.350 0.006 0.000 0.267 135 T C 1.709 176.277 174.700 -0.219 0.000 1.046 135 T CA 0.879 62.846 62.100 -0.222 0.000 1.139 135 T CB -0.145 68.620 68.868 -0.171 0.000 0.871 135 T HN 0.105 nan 8.240 nan 0.000 0.454 136 L N 1.001 122.060 121.223 -0.274 0.000 2.046 136 L HA 0.080 4.423 4.340 0.006 0.000 0.208 136 L C 2.058 178.798 176.870 -0.217 0.000 1.077 136 L CA 1.563 56.245 54.840 -0.265 0.000 0.747 136 L CB -0.601 41.218 42.059 -0.400 0.000 0.896 136 L HN 0.234 nan 8.230 nan 0.000 0.432 137 L N -0.744 120.328 121.223 -0.253 0.000 2.109 137 L HA -0.089 4.255 4.340 0.006 0.000 0.207 137 L C 2.671 179.435 176.870 -0.177 0.000 1.086 137 L CA 0.951 55.662 54.840 -0.215 0.000 0.760 137 L CB -1.030 40.853 42.059 -0.294 0.000 0.910 137 L HN 0.343 nan 8.230 nan 0.000 0.437 138 A N 0.115 122.821 122.820 -0.190 0.000 1.972 138 A HA -0.191 4.132 4.320 0.006 0.000 0.219 138 A C 2.129 179.647 177.584 -0.110 0.000 1.169 138 A CA 1.532 53.480 52.037 -0.149 0.000 0.635 138 A CB -0.315 18.595 19.000 -0.151 0.000 0.810 138 A HN 0.488 nan 8.150 nan 0.000 0.446 139 E N -1.946 118.189 120.200 -0.109 0.000 2.318 139 E HA 0.220 4.573 4.350 0.006 0.000 0.193 139 E C 1.246 177.809 176.600 -0.063 0.000 0.998 139 E CA 0.331 56.683 56.400 -0.079 0.000 0.859 139 E CB -0.061 29.591 29.700 -0.079 0.000 0.812 139 E HN 0.738 nan 8.360 nan 0.000 0.492 140 G N 1.725 110.483 108.800 -0.070 0.000 2.143 140 G HA2 -0.350 3.614 3.960 0.006 0.000 0.249 140 G HA3 -0.350 3.614 3.960 0.006 0.000 0.249 140 G C 1.143 176.027 174.900 -0.026 0.000 0.981 140 G CA 0.713 45.785 45.100 -0.047 0.000 0.665 140 G HN 0.394 nan 8.290 nan 0.000 0.528 141 S N -0.318 115.365 115.700 -0.029 0.000 2.399 141 S HA 0.050 4.524 4.470 0.006 0.000 0.231 141 S C 2.205 176.814 174.600 0.015 0.000 1.022 141 S CA 1.324 59.521 58.200 -0.005 0.000 0.983 141 S CB -0.272 62.923 63.200 -0.008 0.000 0.803 141 S HN 0.555 nan 8.310 nan 0.000 0.480 142 L N 1.448 122.678 121.223 0.011 0.000 2.465 142 L HA 0.218 4.561 4.340 0.006 0.000 0.224 142 L C 1.814 178.711 176.870 0.045 0.000 1.145 142 L CA 0.305 55.171 54.840 0.044 0.000 0.834 142 L CB -1.589 40.502 42.059 0.054 0.000 0.944 142 L HN 0.684 nan 8.230 nan 0.000 0.451 143 G N 0.635 109.450 108.800 0.024 0.000 2.512 143 G HA2 -0.284 3.679 3.960 0.006 0.000 0.240 143 G HA3 -0.284 3.679 3.960 0.006 0.000 0.240 143 G C -0.338 174.575 174.900 0.022 0.000 1.246 143 G CA -0.170 44.944 45.100 0.023 0.000 0.919 143 G HN 0.439 nan 8.290 nan 0.000 0.577 144 N N 0.171 118.887 118.700 0.026 0.000 2.420 144 N HA 0.402 5.146 4.740 0.006 0.000 0.262 144 N C 0.143 175.682 175.510 0.049 0.000 1.144 144 N CA -0.310 52.758 53.050 0.029 0.000 0.952 144 N CB 1.667 40.168 38.487 0.024 0.000 1.081 144 N HN 0.539 nan 8.380 nan 0.000 0.480 145 V N 2.771 122.720 119.914 0.059 0.000 2.572 145 V HA 0.006 4.130 4.120 0.006 0.000 0.291 145 V C 1.311 177.432 176.094 0.044 0.000 1.039 145 V CA 0.019 62.371 62.300 0.087 0.000 1.055 145 V CB 0.998 32.910 31.823 0.148 0.000 0.969 145 V HN 0.673 nan 8.190 nan 0.000 0.482 146 V N 2.146 122.109 119.914 0.082 0.000 3.548 146 V HA 0.454 4.577 4.120 0.006 0.000 0.279 146 V C -0.133 176.043 176.094 0.137 0.000 1.446 146 V CA 0.082 62.425 62.300 0.071 0.000 1.023 146 V CB -0.239 31.642 31.823 0.097 0.000 0.820 146 V HN 0.662 nan 8.190 nan 0.000 0.438 147 Y N 0.531 120.835 120.300 0.007 0.000 2.442 147 Y HA 0.680 5.233 4.550 0.006 0.000 0.330 147 Y C -1.958 173.991 175.900 0.081 0.000 1.100 147 Y CA -1.954 56.167 58.100 0.035 0.000 1.034 147 Y CB 2.306 40.852 38.460 0.143 0.000 1.285 147 Y HN 0.135 nan 8.280 nan 0.000 0.440 148 F N 5.907 125.467 119.950 -0.650 0.000 2.579 148 F HA 0.527 5.058 4.527 0.006 0.000 0.325 148 F C -1.352 174.139 175.800 -0.514 0.000 1.162 148 F CA -0.527 57.223 58.000 -0.416 0.000 0.946 148 F CB 1.409 40.289 39.000 -0.200 0.000 1.211 148 F HN 0.571 nan 8.300 nan 0.000 0.447 149 E N 4.053 123.743 120.200 -0.851 0.000 2.199 149 E HA 0.525 4.878 4.350 0.006 0.000 0.265 149 E C -1.640 174.631 176.600 -0.549 0.000 0.882 149 E CA -0.538 55.506 56.400 -0.592 0.000 0.759 149 E CB 1.636 31.247 29.700 -0.150 0.000 1.148 149 E HN 0.515 nan 8.360 nan 0.000 0.412 150 S N 4.313 119.767 115.700 -0.410 0.000 2.707 150 S HA 0.375 4.848 4.470 0.006 0.000 0.303 150 S C -1.461 173.063 174.600 -0.126 0.000 1.132 150 S CA -0.589 57.480 58.200 -0.218 0.000 1.046 150 S CB 0.517 63.588 63.200 -0.214 0.000 1.004 150 S HN 0.584 nan 8.310 nan 0.000 0.483 151 H N 3.000 121.892 119.070 -0.296 0.000 2.621 151 H HA 0.453 5.013 4.556 0.006 0.000 0.360 151 H C -1.344 173.797 175.328 -0.311 0.000 1.163 151 H CA -0.736 55.180 56.048 -0.219 0.000 1.194 151 H CB 1.451 31.103 29.762 -0.183 0.000 1.649 151 H HN 0.498 nan 8.280 nan 0.000 0.532 152 F N 1.962 121.943 119.950 0.052 0.000 2.531 152 F HA 0.146 4.677 4.527 0.006 0.000 0.333 152 F C -0.317 175.510 175.800 0.045 0.000 1.292 152 F CA -1.032 56.990 58.000 0.038 0.000 1.184 152 F CB 0.307 39.335 39.000 0.046 0.000 1.426 152 F HN 0.365 nan 8.300 nan 0.000 0.559 153 D N 2.103 122.665 120.400 0.270 0.000 2.264 153 D HA 0.459 5.102 4.640 0.006 0.000 0.250 153 D C 0.323 176.734 176.300 0.184 0.000 1.113 153 D CA 0.015 54.142 54.000 0.211 0.000 0.871 153 D CB 1.372 42.288 40.800 0.195 0.000 1.167 153 D HN 0.338 nan 8.370 nan 0.000 0.447 154 R N 0.914 121.515 120.500 0.167 0.000 2.867 154 R HA 0.417 4.760 4.340 0.006 0.000 0.268 154 R C -1.129 175.296 176.300 0.209 0.000 1.014 154 R CA -0.991 55.204 56.100 0.158 0.000 0.946 154 R CB 1.679 32.040 30.300 0.102 0.000 1.208 154 R HN 0.370 nan 8.270 nan 0.000 0.477 155 Y N 2.486 122.822 120.300 0.059 0.000 2.712 155 Y HA 0.320 4.874 4.550 0.007 0.000 0.328 155 Y C -0.851 175.076 175.900 0.044 0.000 0.995 155 Y CA -0.810 57.322 58.100 0.052 0.000 1.283 155 Y CB 0.604 39.092 38.460 0.047 0.000 1.092 155 Y HN 0.423 nan 8.280 nan 0.000 0.519 156 R N 6.126 126.468 120.500 -0.262 0.000 2.513 156 R HA 0.371 4.714 4.340 0.006 0.000 0.283 156 R C -2.782 173.318 176.300 -0.333 0.000 1.535 156 R CA -1.707 54.226 56.100 -0.279 0.000 1.315 156 R CB 1.276 31.517 30.300 -0.098 0.000 1.163 156 R HN 0.287 nan 8.270 nan 0.000 0.573 157 P HA -0.138 nan 4.420 nan 0.000 0.225 157 P C -0.237 176.968 177.300 -0.158 0.000 1.156 157 P CA 0.931 63.830 63.100 -0.334 0.000 0.787 157 P CB 0.308 31.777 31.700 -0.385 0.000 0.802 158 E N 1.768 121.890 120.200 -0.131 0.000 2.259 158 E HA 0.094 4.447 4.350 0.006 0.000 0.281 158 E C -0.110 176.470 176.600 -0.032 0.000 1.037 158 E CA -0.600 55.768 56.400 -0.053 0.000 0.854 158 E CB 0.694 30.378 29.700 -0.026 0.000 1.051 158 E HN 0.244 nan 8.360 nan 0.000 0.409 159 I N 4.268 124.831 120.570 -0.011 0.000 2.330 159 I HA 0.103 4.277 4.170 0.006 0.000 0.280 159 I C 1.229 177.375 176.117 0.049 0.000 1.069 159 I CA -0.096 61.200 61.300 -0.008 0.000 1.873 159 I CB -0.639 37.351 38.000 -0.017 0.000 1.476 159 I HN 0.487 nan 8.210 nan 0.000 0.813 160 R N 0.449 120.993 120.500 0.074 0.000 2.566 160 R HA 0.244 4.587 4.340 0.006 0.000 0.388 160 R C 0.808 177.223 176.300 0.192 0.000 0.989 160 R CA -0.391 55.820 56.100 0.185 0.000 1.164 160 R CB 0.146 30.538 30.300 0.154 0.000 1.459 160 R HN 0.239 nan 8.270 nan 0.000 0.553 161 Q N 1.591 121.444 119.800 0.089 0.000 1.911 161 Q HA -0.026 4.318 4.340 0.006 0.000 0.202 161 Q C 0.462 176.521 176.000 0.097 0.000 0.976 161 Q CA 1.278 57.123 55.803 0.069 0.000 0.845 161 Q CB -0.087 28.659 28.738 0.013 0.000 0.903 161 Q HN 0.116 nan 8.270 nan 0.000 0.437 162 R N 0.518 121.032 120.500 0.023 0.000 2.369 162 R HA 0.131 4.475 4.340 0.006 0.000 0.310 162 R C -1.613 174.677 176.300 -0.016 0.000 1.141 162 R CA -0.048 56.065 56.100 0.022 0.000 1.116 162 R CB -0.494 29.802 30.300 -0.008 0.000 1.135 162 R HN -0.026 nan 8.270 nan 0.000 0.529 163 W N 3.776 125.079 121.300 0.005 0.000 2.351 163 W HA 0.446 5.110 4.660 0.006 0.000 0.311 163 W C 0.430 176.958 176.519 0.016 0.000 1.168 163 W CA -0.552 56.801 57.345 0.014 0.000 1.200 163 W CB 1.063 30.531 29.460 0.013 0.000 1.221 163 W HN 0.327 nan 8.180 nan 0.000 0.519 164 R N 3.615 124.243 120.500 0.214 0.000 2.534 164 R HA 0.295 4.638 4.340 0.006 0.000 0.301 164 R C 0.416 176.713 176.300 -0.005 0.000 0.961 164 R CA 0.071 56.256 56.100 0.142 0.000 0.871 164 R CB 1.079 31.545 30.300 0.276 0.000 1.170 164 R HN 0.887 nan 8.270 nan 0.000 0.446 165 E N 1.349 121.467 120.200 -0.136 0.000 3.213 165 E HA -0.429 3.925 4.350 0.006 0.000 0.374 165 E C -0.839 175.755 176.600 -0.009 0.000 1.500 165 E CA 1.287 57.638 56.400 -0.082 0.000 1.497 165 E CB -1.206 28.478 29.700 -0.027 0.000 1.692 165 E HN 0.792 nan 8.360 nan 0.000 0.494 171 G N -0.018 108.971 108.800 0.316 0.000 2.611 171 G HA2 0.151 4.115 3.960 0.006 0.000 0.301 171 G HA3 0.151 4.115 3.960 0.006 0.000 0.301 171 G C 1.201 176.156 174.900 0.092 0.000 1.233 171 G CA 1.897 47.241 45.100 0.407 0.000 0.993 171 G HN 1.774 nan 8.290 nan 0.000 0.553 172 G N -0.988 107.874 108.800 0.104 0.000 2.535 172 G HA2 0.473 4.437 3.960 0.006 0.000 0.200 172 G HA3 0.473 4.437 3.960 0.006 0.000 0.200 172 G C 1.731 176.731 174.900 0.167 0.000 1.388 172 G CA 1.140 46.326 45.100 0.144 0.000 0.720 172 G HN 1.592 nan 8.290 nan 0.000 0.598 173 I N -2.993 117.696 120.570 0.198 0.000 3.603 173 I HA 0.313 4.487 4.170 0.006 0.000 0.297 173 I C 2.160 178.484 176.117 0.345 0.000 1.269 173 I CA -0.144 61.307 61.300 0.251 0.000 1.361 173 I CB 0.055 38.205 38.000 0.251 0.000 1.063 173 I HN 0.402 nan 8.210 nan 0.000 0.448 174 W N 1.568 122.892 121.300 0.040 0.000 2.388 174 W HA -0.208 4.455 4.660 0.006 0.000 0.294 174 W C 1.607 177.987 176.519 -0.232 0.000 1.212 174 W CA 1.126 58.289 57.345 -0.303 0.000 1.271 174 W CB -0.236 28.944 29.460 -0.466 0.000 1.126 174 W HN 0.163 nan 8.180 nan 0.000 0.535 175 Y N 1.022 121.260 120.300 -0.104 0.000 2.314 175 Y HA -0.141 4.413 4.550 0.007 0.000 0.293 175 Y C 2.265 178.069 175.900 -0.160 0.000 1.129 175 Y CA 1.829 59.809 58.100 -0.199 0.000 1.201 175 Y CB -1.143 37.282 38.460 -0.058 0.000 0.999 175 Y HN -0.006 nan 8.280 nan 0.000 0.541 176 D N -0.806 119.655 120.400 0.102 0.000 2.183 176 D HA -0.029 4.614 4.640 0.006 0.000 0.205 176 D C 1.680 178.031 176.300 0.085 0.000 0.962 176 D CA 1.119 55.170 54.000 0.085 0.000 0.849 176 D CB 0.067 40.936 40.800 0.115 0.000 0.978 176 D HN 0.266 nan 8.370 nan 0.000 0.488 177 L N -1.227 120.078 121.223 0.136 0.000 2.609 177 L HA 0.365 4.708 4.340 0.006 0.000 0.230 177 L C 2.366 179.313 176.870 0.128 0.000 1.064 177 L CA 0.363 55.368 54.840 0.276 0.000 0.873 177 L CB -0.087 42.238 42.059 0.443 0.000 1.139 177 L HN 0.047 nan 8.230 nan 0.000 0.490 178 G N 2.071 110.721 108.800 -0.251 0.000 2.574 178 G HA2 -0.242 3.722 3.960 0.006 0.000 0.220 178 G HA3 -0.242 3.722 3.960 0.006 0.000 0.220 178 G C -0.752 173.870 174.900 -0.462 0.000 1.173 178 G CA 1.144 45.784 45.100 -0.766 0.000 0.772 178 G HN 0.259 nan 8.290 nan 0.000 0.585 179 P HA -0.132 nan 4.420 nan 0.000 0.216 179 P C 1.544 178.750 177.300 -0.157 0.000 1.153 179 P CA 1.377 64.324 63.100 -0.254 0.000 0.858 179 P CB -0.162 31.402 31.700 -0.227 0.000 0.789 180 H N -1.152 117.921 119.070 0.004 0.000 2.290 180 H HA -0.078 4.482 4.556 0.006 0.000 0.298 180 H C 1.863 177.173 175.328 -0.030 0.000 1.087 180 H CA 1.234 57.299 56.048 0.028 0.000 1.291 180 H CB -0.961 28.887 29.762 0.143 0.000 1.369 180 H HN 0.030 nan 8.280 nan 0.000 0.492 181 L N 0.479 121.796 121.223 0.158 0.000 2.027 181 L HA -0.109 4.234 4.340 0.006 0.000 0.206 181 L C 2.891 179.793 176.870 0.052 0.000 1.074 181 L CA 1.008 55.919 54.840 0.119 0.000 0.745 181 L CB -1.317 40.853 42.059 0.185 0.000 0.898 181 L HN 0.162 nan 8.230 nan 0.000 0.433 182 L N -0.528 120.678 121.223 -0.028 0.000 2.043 182 L HA -0.285 4.059 4.340 0.006 0.000 0.212 182 L C 2.315 179.137 176.870 -0.081 0.000 1.075 182 L CA 1.705 56.520 54.840 -0.042 0.000 0.752 182 L CB -0.520 41.464 42.059 -0.125 0.000 0.891 182 L HN 0.328 nan 8.230 nan 0.000 0.432 183 D N -0.667 119.615 120.400 -0.196 0.000 2.117 183 D HA -0.216 4.428 4.640 0.006 0.000 0.197 183 D C 2.242 178.380 176.300 -0.271 0.000 0.987 183 D CA 1.317 55.120 54.000 -0.328 0.000 0.829 183 D CB 0.093 40.488 40.800 -0.674 0.000 0.961 183 D HN 0.295 nan 8.370 nan 0.000 0.460 184 Q N -0.244 119.393 119.800 -0.270 0.000 2.084 184 Q HA -0.126 4.217 4.340 0.006 0.000 0.202 184 Q C 2.316 178.292 176.000 -0.041 0.000 0.978 184 Q CA 1.409 57.020 55.803 -0.320 0.000 0.844 184 Q CB -0.236 28.291 28.738 -0.353 0.000 0.898 184 Q HN 0.370 nan 8.270 nan 0.000 0.426 185 A N 0.709 123.579 122.820 0.083 0.000 1.908 185 A HA -0.197 4.127 4.320 0.006 0.000 0.218 185 A C 2.003 179.668 177.584 0.137 0.000 1.181 185 A CA 1.291 53.449 52.037 0.202 0.000 0.627 185 A CB -0.539 18.648 19.000 0.310 0.000 0.818 185 A HN 0.227 nan 8.150 nan 0.000 0.445 186 L N -0.320 120.941 121.223 0.063 0.000 2.046 186 L HA -0.180 4.164 4.340 0.006 0.000 0.208 186 L C 2.699 179.549 176.870 -0.032 0.000 1.077 186 L CA 1.685 56.550 54.840 0.042 0.000 0.747 186 L CB -0.856 41.197 42.059 -0.010 0.000 0.896 186 L HN 0.364 nan 8.230 nan 0.000 0.432 187 Q N -0.651 119.101 119.800 -0.080 0.000 2.124 187 Q HA -0.131 4.213 4.340 0.006 0.000 0.202 187 Q C 2.377 178.264 176.000 -0.189 0.000 0.977 187 Q CA 1.474 57.223 55.803 -0.089 0.000 0.850 187 Q CB -0.289 28.445 28.738 -0.007 0.000 0.901 187 Q HN 0.485 nan 8.270 nan 0.000 0.429 188 L N -1.773 119.247 121.223 -0.337 0.000 2.127 188 L HA -0.023 4.321 4.340 0.006 0.000 0.203 188 L C 1.262 177.573 176.870 -0.931 0.000 1.080 188 L CA 0.796 55.145 54.840 -0.818 0.000 0.768 188 L CB -0.045 41.186 42.059 -1.380 0.000 0.924 188 L HN 0.094 nan 8.230 nan 0.000 0.444 189 F N -0.965 118.853 119.950 -0.219 0.000 2.746 189 F HA 0.452 4.983 4.527 0.006 0.000 0.320 189 F C 1.335 177.104 175.800 -0.051 0.000 1.097 189 F CA 0.088 57.931 58.000 -0.262 0.000 1.195 189 F CB -0.036 38.605 39.000 -0.599 0.000 1.056 189 F HN 0.067 nan 8.300 nan 0.000 0.562 190 G N 1.371 110.254 108.800 0.137 0.000 2.598 190 G HA2 -0.273 3.691 3.960 0.006 0.000 0.244 190 G HA3 -0.273 3.691 3.960 0.006 0.000 0.244 190 G C -0.514 174.560 174.900 0.291 0.000 1.302 190 G CA -0.727 44.473 45.100 0.167 0.000 0.903 190 G HN 0.136 nan 8.290 nan 0.000 0.575 191 L N 2.861 124.199 121.223 0.191 0.000 2.380 191 L HA 0.403 4.747 4.340 0.006 0.000 0.273 191 L C -1.024 175.816 176.870 -0.050 0.000 1.138 191 L CA -1.522 53.371 54.840 0.088 0.000 0.832 191 L CB 1.048 43.122 42.059 0.026 0.000 1.124 191 L HN 0.553 nan 8.230 nan 0.000 0.454 192 P HA 0.157 nan 4.420 nan 0.000 0.279 192 P C -0.247 176.804 177.300 -0.415 0.000 1.282 192 P CA -0.411 62.136 63.100 -0.922 0.000 0.788 192 P CB 1.061 32.306 31.700 -0.759 0.000 1.139 193 E N -0.952 119.027 120.200 -0.368 0.000 2.102 193 E HA 0.028 4.381 4.350 0.006 0.000 0.190 193 E C 0.419 176.939 176.600 -0.134 0.000 0.971 193 E CA 0.997 57.293 56.400 -0.174 0.000 0.821 193 E CB 0.051 29.683 29.700 -0.114 0.000 0.777 193 E HN 0.613 nan 8.360 nan 0.000 0.460 194 T N -0.888 113.576 114.554 -0.150 0.000 2.906 194 T HA 0.561 4.914 4.350 0.006 0.000 0.295 194 T C -1.028 173.613 174.700 -0.099 0.000 1.061 194 T CA -0.995 61.047 62.100 -0.097 0.000 1.000 194 T CB 2.034 70.864 68.868 -0.063 0.000 1.103 194 T HN -0.020 nan 8.240 nan 0.000 0.486 195 L N 2.264 123.449 121.223 -0.063 0.000 2.325 195 L HA 0.749 5.093 4.340 0.006 0.000 0.281 195 L C -1.092 175.750 176.870 -0.048 0.000 1.004 195 L CA -0.466 54.347 54.840 -0.045 0.000 0.823 195 L CB 1.577 43.627 42.059 -0.015 0.000 1.236 195 L HN 0.829 nan 8.230 nan 0.000 0.415 196 N N 4.213 122.883 118.700 -0.051 0.000 2.483 196 N HA 0.534 5.278 4.740 0.006 0.000 0.267 196 N C -1.748 173.704 175.510 -0.097 0.000 0.998 196 N CA -0.245 52.770 53.050 -0.059 0.000 0.918 196 N CB 1.662 40.133 38.487 -0.026 0.000 1.215 196 N HN 0.397 nan 8.380 nan 0.000 0.500 197 V N 2.389 122.205 119.914 -0.163 0.000 2.555 197 V HA 0.368 4.491 4.120 0.006 0.000 0.302 197 V C -0.595 175.368 176.094 -0.217 0.000 1.038 197 V CA -0.829 61.301 62.300 -0.284 0.000 0.887 197 V CB 1.799 33.258 31.823 -0.607 0.000 0.991 197 V HN 0.625 nan 8.190 nan 0.000 0.434 198 D N 4.292 124.607 120.400 -0.142 0.000 2.461 198 D HA 0.453 5.097 4.640 0.006 0.000 0.240 198 D C -0.569 175.718 176.300 -0.022 0.000 1.094 198 D CA -0.228 53.752 54.000 -0.034 0.000 0.868 198 D CB 0.781 41.645 40.800 0.108 0.000 1.062 198 D HN 0.375 nan 8.370 nan 0.000 0.530 199 L N 2.733 123.902 121.223 -0.089 0.000 2.399 199 L HA 0.826 5.169 4.340 0.006 0.000 0.266 199 L C 1.137 178.075 176.870 0.113 0.000 1.114 199 L CA -0.572 54.248 54.840 -0.033 0.000 0.804 199 L CB 1.585 43.544 42.059 -0.168 0.000 1.146 199 L HN 0.507 nan 8.230 nan 0.000 0.451 203 R N 2.520 123.014 120.500 -0.010 0.000 2.216 203 R HA 0.446 4.789 4.340 0.006 0.000 0.332 203 R C -2.251 174.038 176.300 -0.018 0.000 1.056 203 R CA -1.408 54.684 56.100 -0.013 0.000 0.901 203 R CB 0.992 31.281 30.300 -0.018 0.000 1.039 203 R HN -0.135 nan 8.270 nan 0.000 0.456 204 P HA 0.054 nan 4.420 nan 0.000 0.263 204 P C 0.256 177.546 177.300 -0.016 0.000 1.195 204 P CA 0.853 63.945 63.100 -0.014 0.000 0.762 204 P CB 0.977 32.672 31.700 -0.008 0.000 0.799 205 G N 1.887 110.676 108.800 -0.018 0.000 2.213 205 G HA2 -0.231 3.732 3.960 0.006 0.000 0.226 205 G HA3 -0.231 3.732 3.960 0.006 0.000 0.226 205 G C 0.500 175.377 174.900 -0.038 0.000 0.992 205 G CA -0.169 44.919 45.100 -0.020 0.000 0.632 205 G HN 0.568 nan 8.290 nan 0.000 0.511 206 S N 0.684 116.360 115.700 -0.039 0.000 2.558 206 S HA 0.348 4.821 4.470 0.006 0.000 0.288 206 S C 1.150 175.713 174.600 -0.061 0.000 1.318 206 S CA 0.243 58.412 58.200 -0.051 0.000 1.056 206 S CB 1.278 64.461 63.200 -0.028 0.000 0.853 206 S HN 0.383 nan 8.310 nan 0.000 0.505 207 Q N 0.665 120.409 119.800 -0.094 0.000 2.378 207 Q HA 0.225 4.568 4.340 0.006 0.000 0.229 207 Q C 0.148 176.109 176.000 -0.066 0.000 0.882 207 Q CA 0.404 56.148 55.803 -0.098 0.000 0.936 207 Q CB 0.547 29.181 28.738 -0.174 0.000 1.092 207 Q HN 0.643 nan 8.270 nan 0.000 0.535 208 S N -0.597 115.070 115.700 -0.054 0.000 2.745 208 S HA 0.485 4.958 4.470 0.006 0.000 0.306 208 S C -0.068 174.543 174.600 0.018 0.000 1.137 208 S CA -0.806 57.388 58.200 -0.010 0.000 0.900 208 S CB 1.894 65.093 63.200 -0.002 0.000 1.176 208 S HN -0.079 nan 8.310 nan 0.000 0.520 209 V N 2.670 122.611 119.914 0.045 0.000 2.584 209 V HA 0.017 4.141 4.120 0.006 0.000 0.303 209 V C 0.607 176.763 176.094 0.103 0.000 1.035 209 V CA 0.824 63.168 62.300 0.075 0.000 1.172 209 V CB -0.262 31.611 31.823 0.083 0.000 0.896 209 V HN 1.071 nan 8.190 nan 0.000 0.486 210 D N 2.537 123.006 120.400 0.116 0.000 2.540 210 D HA 0.140 4.784 4.640 0.006 0.000 0.229 210 D C -0.443 175.963 176.300 0.177 0.000 1.250 210 D CA -0.218 53.852 54.000 0.116 0.000 0.817 210 D CB 0.147 40.988 40.800 0.067 0.000 1.060 210 D HN 0.476 nan 8.370 nan 0.000 0.508 211 Y N 0.848 121.167 120.300 0.031 0.000 2.480 211 Y HA 0.513 5.066 4.550 0.006 0.000 0.329 211 Y C -2.374 173.534 175.900 0.013 0.000 1.127 211 Y CA -1.595 56.479 58.100 -0.044 0.000 1.037 211 Y CB 1.246 39.677 38.460 -0.049 0.000 1.320 211 Y HN -0.072 nan 8.280 nan 0.000 0.446 212 F N 4.490 123.974 119.950 -0.777 0.000 2.628 212 F HA 0.535 5.066 4.527 0.006 0.000 0.309 212 F C -2.242 173.036 175.800 -0.871 0.000 1.108 212 F CA -0.816 56.794 58.000 -0.652 0.000 0.971 212 F CB 1.599 40.451 39.000 -0.246 0.000 1.279 212 F HN 0.678 nan 8.300 nan 0.000 0.441 213 H N 2.919 121.740 119.070 -0.415 0.000 2.970 213 H HA 0.756 5.316 4.556 0.006 0.000 0.315 213 H C -1.728 173.570 175.328 -0.051 0.000 0.992 213 H CA -0.441 55.418 56.048 -0.315 0.000 1.363 213 H CB 1.485 31.099 29.762 -0.246 0.000 1.532 213 H HN 1.156 nan 8.280 nan 0.000 0.514 214 A N 4.889 127.606 122.820 -0.172 0.000 2.330 214 A HA 0.562 4.886 4.320 0.006 0.000 0.327 214 A C -0.834 176.644 177.584 -0.176 0.000 1.155 214 A CA -0.616 51.347 52.037 -0.124 0.000 0.803 214 A CB 1.379 20.403 19.000 0.040 0.000 1.208 214 A HN 0.377 nan 8.150 nan 0.000 0.477 215 V N 3.609 123.459 119.914 -0.107 0.000 2.378 215 V HA 0.356 4.480 4.120 0.006 0.000 0.288 215 V C -0.938 175.143 176.094 -0.021 0.000 1.016 215 V CA -0.348 61.915 62.300 -0.062 0.000 0.840 215 V CB 1.046 32.859 31.823 -0.018 0.000 0.994 215 V HN 0.716 nan 8.190 nan 0.000 0.431 216 L N 4.011 125.240 121.223 0.010 0.000 2.282 216 L HA 0.551 4.894 4.340 0.006 0.000 0.288 216 L C 0.391 177.254 176.870 -0.012 0.000 1.033 216 L CA 0.431 55.265 54.840 -0.009 0.000 0.807 216 L CB 1.712 43.817 42.059 0.076 0.000 1.209 216 L HN 0.611 nan 8.230 nan 0.000 0.423 217 S N 2.759 118.372 115.700 -0.145 0.000 2.437 217 S HA 0.728 5.201 4.470 0.006 0.000 0.305 217 S C -1.067 173.392 174.600 -0.235 0.000 1.109 217 S CA -0.270 57.882 58.200 -0.079 0.000 1.099 217 S CB 0.258 63.431 63.200 -0.046 0.000 1.004 217 S HN 0.358 nan 8.310 nan 0.000 0.475 218 Y N 2.645 122.926 120.300 -0.032 0.000 2.570 218 Y HA 0.434 4.988 4.550 0.006 0.000 0.345 218 Y C -2.234 173.656 175.900 -0.016 0.000 1.014 218 Y CA -2.652 55.432 58.100 -0.027 0.000 1.063 218 Y CB 1.041 39.469 38.460 -0.054 0.000 1.272 218 Y HN 0.484 nan 8.280 nan 0.000 0.477 219 P HA 0.040 nan 4.420 nan 0.000 0.257 219 P C 0.591 177.943 177.300 0.085 0.000 1.189 219 P CA 1.519 64.675 63.100 0.092 0.000 0.780 219 P CB -0.035 31.711 31.700 0.077 0.000 0.772 220 G N 2.335 111.175 108.800 0.066 0.000 2.168 220 G HA2 -0.262 3.701 3.960 0.006 0.000 0.257 220 G HA3 -0.262 3.701 3.960 0.006 0.000 0.257 220 G C -0.117 174.807 174.900 0.041 0.000 0.997 220 G CA -0.155 44.974 45.100 0.049 0.000 0.708 220 G HN 0.582 nan 8.290 nan 0.000 0.520 221 Q N -1.309 118.526 119.800 0.059 0.000 2.377 221 Q HA 0.693 5.037 4.340 0.006 0.000 0.279 221 Q C -0.654 175.391 176.000 0.076 0.000 1.049 221 Q CA -1.119 54.682 55.803 -0.003 0.000 0.825 221 Q CB 1.909 30.522 28.738 -0.209 0.000 1.401 221 Q HN 0.168 nan 8.270 nan 0.000 0.404 222 R N 0.807 121.331 120.500 0.040 0.000 2.628 222 R HA 0.640 4.984 4.340 0.006 0.000 0.288 222 R C -1.329 174.892 176.300 -0.132 0.000 0.980 222 R CA -0.801 55.339 56.100 0.066 0.000 0.891 222 R CB 2.061 32.474 30.300 0.188 0.000 1.188 222 R HN 0.392 nan 8.270 nan 0.000 0.450 223 V N 2.765 122.644 119.914 -0.059 0.000 2.444 223 V HA 0.411 4.535 4.120 0.006 0.000 0.294 223 V C -0.394 175.627 176.094 -0.121 0.000 1.022 223 V CA -0.816 61.424 62.300 -0.101 0.000 0.850 223 V CB 2.250 34.152 31.823 0.132 0.000 0.992 223 V HN 0.407 nan 8.190 nan 0.000 0.426 224 V N 6.841 126.590 119.914 -0.276 0.000 2.378 224 V HA 0.497 4.621 4.120 0.006 0.000 0.288 224 V C -0.275 175.687 176.094 -0.219 0.000 1.016 224 V CA -0.437 61.723 62.300 -0.234 0.000 0.840 224 V CB 1.561 33.275 31.823 -0.181 0.000 0.994 224 V HN 0.630 nan 8.190 nan 0.000 0.431 225 L N 5.050 126.195 121.223 -0.130 0.000 2.307 225 L HA 0.686 5.030 4.340 0.006 0.000 0.284 225 L C -0.566 176.288 176.870 -0.028 0.000 1.023 225 L CA -0.549 54.285 54.840 -0.011 0.000 0.810 225 L CB 1.427 43.607 42.059 0.201 0.000 1.231 225 L HN 0.717 nan 8.230 nan 0.000 0.423 226 H N 1.374 120.219 119.070 -0.375 0.000 2.954 226 H HA 0.604 5.164 4.556 0.006 0.000 0.361 226 H C -1.450 173.381 175.328 -0.828 0.000 1.122 226 H CA -0.249 55.379 56.048 -0.701 0.000 1.217 226 H CB 2.184 31.390 29.762 -0.927 0.000 1.776 226 H HN 0.593 nan 8.280 nan 0.000 0.533 227 S N 2.668 117.661 115.700 -1.178 0.000 2.579 227 S HA 0.678 5.152 4.470 0.006 0.000 0.272 227 S C -1.496 172.840 174.600 -0.441 0.000 1.141 227 S CA -0.173 57.657 58.200 -0.616 0.000 0.843 227 S CB 2.025 64.823 63.200 -0.671 0.000 1.122 227 S HN 0.766 nan 8.310 nan 0.000 0.468 228 T N 0.195 114.720 114.554 -0.049 0.000 2.827 228 T HA 0.393 4.747 4.350 0.006 0.000 0.328 228 T C -0.041 174.732 174.700 0.121 0.000 1.598 228 T CA 0.090 62.249 62.100 0.099 0.000 1.043 228 T CB 0.917 69.960 68.868 0.291 0.000 1.447 228 T HN 1.203 nan 8.240 nan 0.000 0.491 229 V N 1.621 121.605 119.914 0.116 0.000 3.578 229 V HA 0.568 4.692 4.120 0.006 0.000 0.290 229 V C 0.352 176.488 176.094 0.070 0.000 1.376 229 V CA 0.231 62.575 62.300 0.072 0.000 1.083 229 V CB -0.178 31.660 31.823 0.024 0.000 0.911 229 V HN 0.629 nan 8.190 nan 0.000 0.433 230 L N 2.321 123.630 121.223 0.145 0.000 2.581 230 L HA 0.800 5.144 4.340 0.006 0.000 0.241 230 L C 0.124 177.161 176.870 0.278 0.000 1.265 230 L CA 0.053 55.016 54.840 0.205 0.000 0.954 230 L CB 0.965 43.108 42.059 0.141 0.000 1.269 230 L HN 0.302 nan 8.230 nan 0.000 0.475 231 A N 0.491 123.514 122.820 0.339 0.000 2.943 231 A HA 0.659 4.983 4.320 0.006 0.000 0.327 231 A C 0.940 178.624 177.584 0.167 0.000 1.141 231 A CA 0.058 52.229 52.037 0.222 0.000 0.773 231 A CB 1.014 20.121 19.000 0.178 0.000 1.143 231 A HN 0.575 nan 8.150 nan 0.000 0.463 232 A N 1.402 124.196 122.820 -0.042 0.000 1.908 232 A HA 0.284 4.608 4.320 0.006 0.000 0.218 232 A C 1.552 179.030 177.584 -0.176 0.000 1.181 232 A CA 1.712 53.470 52.037 -0.464 0.000 0.627 232 A CB -0.426 18.170 19.000 -0.674 0.000 0.818 232 A HN 1.840 nan 8.150 nan 0.000 0.445 233 A N 0.012 122.785 122.820 -0.079 0.000 2.363 233 A HA 0.470 4.793 4.320 0.006 0.000 0.270 233 A C 0.090 177.695 177.584 0.035 0.000 1.121 233 A CA -0.328 51.693 52.037 -0.026 0.000 0.800 233 A CB 0.033 19.021 19.000 -0.019 0.000 1.052 233 A HN 0.510 nan 8.150 nan 0.000 0.493 234 E N 1.451 121.688 120.200 0.061 0.000 2.415 234 E HA 0.276 4.630 4.350 0.006 0.000 0.263 234 E C 0.441 177.162 176.600 0.203 0.000 0.995 234 E CA 0.434 56.913 56.400 0.132 0.000 0.915 234 E CB 0.424 30.215 29.700 0.152 0.000 0.951 234 E HN 0.743 nan 8.360 nan 0.000 0.449 235 T N 0.926 115.544 114.554 0.108 0.000 2.940 235 T HA 0.695 5.048 4.350 0.006 0.000 0.288 235 T C 0.028 174.462 174.700 -0.444 0.000 1.045 235 T CA -0.714 61.355 62.100 -0.050 0.000 1.018 235 T CB 1.536 70.281 68.868 -0.206 0.000 1.151 235 T HN 0.524 nan 8.240 nan 0.000 0.529 236 A N 0.936 123.195 122.820 -0.934 0.000 2.531 236 A HA 0.385 4.709 4.320 0.006 0.000 0.236 236 A C 1.515 178.655 177.584 -0.739 0.000 1.062 236 A CA -0.142 51.070 52.037 -1.375 0.000 0.760 236 A CB -0.035 18.353 19.000 -1.019 0.000 0.995 236 A HN 1.020 nan 8.150 nan 0.000 0.501 237 R N 1.125 121.244 120.500 -0.635 0.000 2.055 237 R HA 0.030 4.374 4.340 0.006 0.000 0.226 237 R C -0.592 175.428 176.300 -0.468 0.000 1.135 237 R CA 1.467 57.256 56.100 -0.518 0.000 0.959 237 R CB -0.221 29.749 30.300 -0.549 0.000 0.854 237 R HN 0.670 nan 8.270 nan 0.000 0.431 238 Y N -0.656 119.474 120.300 -0.283 0.000 2.446 238 Y HA 0.531 5.085 4.550 0.006 0.000 0.345 238 Y C -0.574 175.169 175.900 -0.262 0.000 0.984 238 Y CA -1.680 56.287 58.100 -0.222 0.000 1.058 238 Y CB 1.705 40.179 38.460 0.023 0.000 1.220 238 Y HN -0.070 nan 8.280 nan 0.000 0.455 239 I N 3.491 124.026 120.570 -0.059 0.000 2.468 239 I HA 0.486 4.660 4.170 0.006 0.000 0.285 239 I C -1.304 174.764 176.117 -0.081 0.000 1.039 239 I CA -0.805 60.430 61.300 -0.110 0.000 1.074 239 I CB 1.666 39.601 38.000 -0.107 0.000 1.228 239 I HN 0.201 nan 8.210 nan 0.000 0.436 240 V N 5.272 125.155 119.914 -0.050 0.000 2.483 240 V HA 0.443 4.567 4.120 0.006 0.000 0.297 240 V C -0.652 175.440 176.094 -0.003 0.000 1.027 240 V CA -0.711 61.640 62.300 0.085 0.000 0.855 240 V CB 1.613 33.601 31.823 0.275 0.000 0.995 240 V HN 0.549 nan 8.190 nan 0.000 0.424 241 H N 2.827 122.064 119.070 0.278 0.000 2.466 241 H HA 0.751 5.311 4.556 0.006 0.000 0.338 241 H C 0.331 175.746 175.328 0.145 0.000 1.091 241 H CA -0.119 56.040 56.048 0.185 0.000 1.207 241 H CB 2.301 32.148 29.762 0.142 0.000 1.466 241 H HN 0.850 nan 8.280 nan 0.000 0.493 242 G N 0.086 109.025 108.800 0.233 0.000 2.735 242 G HA2 0.256 4.219 3.960 0.006 0.000 0.301 242 G HA3 0.256 4.219 3.960 0.006 0.000 0.301 242 G C 0.825 175.786 174.900 0.103 0.000 1.279 242 G CA -0.362 44.822 45.100 0.141 0.000 1.019 242 G HN 0.524 nan 8.290 nan 0.000 0.497 243 T N -2.446 112.148 114.554 0.068 0.000 3.072 243 T HA -0.004 4.350 4.350 0.006 0.000 0.266 243 T C 1.253 175.976 174.700 0.039 0.000 1.127 243 T CA 1.224 63.350 62.100 0.043 0.000 1.107 243 T CB 0.115 69.001 68.868 0.030 0.000 0.910 243 T HN 0.372 nan 8.240 nan 0.000 0.513 244 Q N 0.003 119.834 119.800 0.052 0.000 2.211 244 Q HA 0.436 4.779 4.340 0.006 0.000 0.242 244 Q C 0.870 176.909 176.000 0.066 0.000 0.825 244 Q CA 0.357 56.189 55.803 0.049 0.000 0.951 244 Q CB 1.931 30.695 28.738 0.043 0.000 1.130 244 Q HN 0.647 nan 8.270 nan 0.000 0.496 245 G N -0.009 108.844 108.800 0.088 0.000 2.428 245 G HA2 0.476 4.440 3.960 0.006 0.000 0.304 245 G HA3 0.476 4.440 3.960 0.006 0.000 0.304 245 G C -1.376 173.627 174.900 0.172 0.000 1.303 245 G CA -0.329 44.839 45.100 0.113 0.000 0.825 245 G HN -0.047 nan 8.290 nan 0.000 0.484 246 S N -1.550 114.268 115.700 0.197 0.000 2.618 246 S HA 0.714 5.187 4.470 0.006 0.000 0.277 246 S C -2.036 172.718 174.600 0.257 0.000 1.138 246 S CA -0.513 57.842 58.200 0.257 0.000 0.844 246 S CB 2.090 65.508 63.200 0.362 0.000 1.127 246 S HN 0.999 nan 8.310 nan 0.000 0.474 247 Y N 1.403 121.747 120.300 0.073 0.000 2.354 247 Y HA 0.693 5.246 4.550 0.006 0.000 0.330 247 Y C -1.935 174.002 175.900 0.061 0.000 1.011 247 Y CA -0.904 57.236 58.100 0.068 0.000 1.099 247 Y CB 0.507 39.004 38.460 0.062 0.000 1.179 247 Y HN 0.553 nan 8.280 nan 0.000 0.442 248 I N 6.302 126.673 120.570 -0.332 0.000 2.406 248 I HA 0.440 4.613 4.170 0.006 0.000 0.290 248 I C -0.850 174.975 176.117 -0.486 0.000 0.999 248 I CA -0.547 60.561 61.300 -0.320 0.000 1.124 248 I CB 1.888 39.842 38.000 -0.076 0.000 1.289 248 I HN 0.529 nan 8.210 nan 0.000 0.441 249 K N 5.809 125.935 120.400 -0.457 0.000 2.378 249 K HA 0.670 4.994 4.320 0.006 0.000 0.252 249 K C -1.613 174.831 176.600 -0.260 0.000 0.931 249 K CA -0.379 55.733 56.287 -0.290 0.000 0.794 249 K CB 1.272 33.632 32.500 -0.232 0.000 1.181 249 K HN 0.310 nan 8.250 nan 0.000 0.425 250 F N 1.669 121.537 119.950 -0.136 0.000 2.497 250 F HA 0.687 5.217 4.527 0.006 0.000 0.331 250 F C 0.884 176.642 175.800 -0.069 0.000 1.060 250 F CA 0.549 58.489 58.000 -0.102 0.000 0.989 250 F CB 2.264 41.217 39.000 -0.078 0.000 1.245 250 F HN 0.821 nan 8.300 nan 0.000 0.486 251 G N 0.172 109.061 108.800 0.148 0.000 2.756 251 G HA2 0.158 4.122 3.960 0.006 0.000 0.678 251 G HA3 0.158 4.122 3.960 0.006 0.000 0.678 251 G C -1.418 173.516 174.900 0.057 0.000 1.349 251 G CA -0.734 44.425 45.100 0.098 0.000 0.847 251 G HN 1.282 nan 8.290 nan 0.000 0.548 252 V N -2.335 117.636 119.914 0.095 0.000 3.096 252 V HA 0.834 4.958 4.120 0.006 0.000 0.319 252 V C 0.646 176.795 176.094 0.092 0.000 1.103 252 V CA -0.252 62.133 62.300 0.142 0.000 1.016 252 V CB 1.877 33.828 31.823 0.213 0.000 1.090 252 V HN 1.129 nan 8.190 nan 0.000 0.449 253 D N 2.164 122.630 120.400 0.111 0.000 2.455 253 D HA 0.172 4.815 4.640 0.006 0.000 0.241 253 D C -1.768 174.540 176.300 0.013 0.000 1.138 253 D CA -0.968 53.061 54.000 0.048 0.000 0.877 253 D CB 1.977 42.815 40.800 0.064 0.000 1.187 253 D HN 0.567 nan 8.370 nan 0.000 0.451 254 P HA 0.051 nan 4.420 nan 0.000 0.255 254 P C 0.833 178.037 177.300 -0.160 0.000 1.248 254 P CA 0.455 63.501 63.100 -0.090 0.000 0.807 254 P CB 0.450 32.081 31.700 -0.114 0.000 1.150 255 Q N 0.494 120.170 119.800 -0.208 0.000 2.079 255 Q HA -0.167 4.177 4.340 0.006 0.000 0.200 255 Q C 2.196 178.263 176.000 0.110 0.000 0.974 255 Q CA 1.278 56.949 55.803 -0.220 0.000 0.840 255 Q CB -0.367 28.240 28.738 -0.217 0.000 0.898 255 Q HN 0.358 nan 8.270 nan 0.000 0.430 256 E N 1.012 121.360 120.200 0.246 0.000 2.070 256 E HA -0.255 4.099 4.350 0.006 0.000 0.197 256 E C 1.437 178.092 176.600 0.092 0.000 1.004 256 E CA 1.481 58.022 56.400 0.235 0.000 0.805 256 E CB 0.098 29.994 29.700 0.326 0.000 0.744 256 E HN 0.278 nan 8.360 nan 0.000 0.451 257 D N -0.150 120.297 120.400 0.079 0.000 2.097 257 D HA -0.151 4.493 4.640 0.006 0.000 0.195 257 D C 2.106 178.438 176.300 0.053 0.000 0.989 257 D CA 1.029 55.063 54.000 0.057 0.000 0.827 257 D CB -0.159 40.666 40.800 0.042 0.000 0.966 257 D HN 0.199 nan 8.370 nan 0.000 0.456 258 R N 0.103 120.632 120.500 0.048 0.000 2.115 258 R HA 0.007 4.351 4.340 0.006 0.000 0.230 258 R C 2.546 178.969 176.300 0.204 0.000 1.111 258 R CA 0.410 56.572 56.100 0.103 0.000 0.976 258 R CB -0.129 30.191 30.300 0.033 0.000 0.870 258 R HN 0.217 nan 8.270 nan 0.000 0.445 259 L N 0.495 121.848 121.223 0.216 0.000 2.044 259 L HA -0.140 4.204 4.340 0.006 0.000 0.205 259 L C 2.277 179.137 176.870 -0.016 0.000 1.075 259 L CA 1.333 56.253 54.840 0.133 0.000 0.747 259 L CB -0.353 41.734 42.059 0.047 0.000 0.903 259 L HN 0.069 nan 8.230 nan 0.000 0.435 260 K N 0.299 120.662 120.400 -0.062 0.000 2.089 260 K HA -0.232 4.092 4.320 0.006 0.000 0.210 260 K C 1.956 178.557 176.600 0.001 0.000 1.048 260 K CA 1.761 58.018 56.287 -0.051 0.000 0.926 260 K CB -0.305 32.210 32.500 0.026 0.000 0.714 260 K HN 0.319 nan 8.250 nan 0.000 0.448 261 A N -0.330 122.509 122.820 0.031 0.000 2.239 261 A HA 0.107 4.431 4.320 0.006 0.000 0.209 261 A C 1.404 179.003 177.584 0.024 0.000 1.171 261 A CA 1.157 53.214 52.037 0.034 0.000 0.768 261 A CB -0.374 18.654 19.000 0.045 0.000 0.790 261 A HN 0.501 nan 8.150 nan 0.000 0.478 262 G N -0.993 107.821 108.800 0.024 0.000 2.159 262 G HA2 -0.202 3.761 3.960 0.006 0.000 0.227 262 G HA3 -0.202 3.761 3.960 0.006 0.000 0.227 262 G C -0.148 174.764 174.900 0.021 0.000 0.986 262 G CA 0.114 45.215 45.100 0.001 0.000 0.651 262 G HN 0.602 nan 8.290 nan 0.000 0.523 263 E N 0.925 121.174 120.200 0.081 0.000 2.442 263 E HA 0.274 4.628 4.350 0.006 0.000 0.262 263 E C 0.529 177.166 176.600 0.061 0.000 1.004 263 E CA 0.177 56.642 56.400 0.108 0.000 0.928 263 E CB 0.492 30.342 29.700 0.250 0.000 0.937 263 E HN 0.261 nan 8.360 nan 0.000 0.446 264 R N 1.945 122.460 120.500 0.026 0.000 2.604 264 R HA 0.376 4.719 4.340 0.006 0.000 0.287 264 R C -0.429 175.809 176.300 -0.104 0.000 0.970 264 R CA -1.137 54.971 56.100 0.014 0.000 0.946 264 R CB 0.663 31.013 30.300 0.083 0.000 1.127 264 R HN 0.261 nan 8.270 nan 0.000 0.473 265 L N 3.201 124.313 121.223 -0.186 0.000 2.436 265 L HA 0.364 4.708 4.340 0.006 0.000 0.265 265 L C -1.541 175.268 176.870 -0.102 0.000 1.168 265 L CA -1.225 53.464 54.840 -0.252 0.000 0.815 265 L CB -0.253 41.606 42.059 -0.334 0.000 1.109 265 L HN 0.491 nan 8.230 nan 0.000 0.462 266 P HA 0.393 nan 4.420 nan 0.000 0.285 266 P C -1.525 175.766 177.300 -0.014 0.000 1.269 266 P CA -0.773 62.278 63.100 -0.081 0.000 0.844 266 P CB 1.383 33.068 31.700 -0.025 0.000 1.094 267 Q N -0.071 119.766 119.800 0.061 0.000 2.340 267 Q HA 0.416 4.760 4.340 0.006 0.000 0.268 267 Q C 0.841 176.937 176.000 0.159 0.000 1.031 267 Q CA -0.653 55.243 55.803 0.155 0.000 0.804 267 Q CB 2.343 31.282 28.738 0.335 0.000 1.286 267 Q HN 0.591 nan 8.270 nan 0.000 0.448 268 A N 2.876 125.744 122.820 0.081 0.000 1.971 268 A HA -0.219 4.105 4.320 0.006 0.000 0.222 268 A C 0.768 178.362 177.584 0.017 0.000 1.182 268 A CA 2.465 54.529 52.037 0.045 0.000 0.649 268 A CB -0.223 18.771 19.000 -0.009 0.000 0.818 268 A HN 0.734 nan 8.150 nan 0.000 0.458 269 D N -2.942 117.425 120.400 -0.055 0.000 2.772 269 D HA 0.023 4.666 4.640 0.006 0.000 0.272 269 D C -0.014 176.352 176.300 0.110 0.000 1.314 269 D CA -0.600 53.180 54.000 -0.366 0.000 0.835 269 D CB -0.936 39.461 40.800 -0.671 0.000 1.080 269 D HN 0.562 nan 8.370 nan 0.000 0.482 270 W N 1.417 122.793 121.300 0.127 0.000 2.397 270 W HA 0.309 4.972 4.660 0.006 0.000 0.327 270 W C 0.941 177.596 176.519 0.226 0.000 1.421 270 W CA 1.942 59.376 57.345 0.147 0.000 1.288 270 W CB 0.424 29.950 29.460 0.110 0.000 1.312 270 W HN 0.462 nan 8.180 nan 0.000 0.559 271 G N 4.400 112.799 108.800 -0.670 0.000 2.176 271 G HA2 -0.367 3.597 3.960 0.006 0.000 0.253 271 G HA3 -0.367 3.597 3.960 0.006 0.000 0.253 271 G C -0.024 174.801 174.900 -0.125 0.000 0.979 271 G CA -0.094 44.702 45.100 -0.506 0.000 0.641 271 G HN 0.672 nan 8.290 nan 0.000 0.530 272 Y N 1.652 121.844 120.300 -0.181 0.000 2.802 272 Y HA 0.281 4.835 4.550 0.006 0.000 0.333 272 Y C 1.112 176.960 175.900 -0.088 0.000 1.244 272 Y CA 0.588 58.637 58.100 -0.085 0.000 1.558 272 Y CB 0.469 38.903 38.460 -0.044 0.000 1.233 272 Y HN 0.281 nan 8.280 nan 0.000 0.547 276 D N 0.769 121.202 120.400 0.055 0.000 2.423 276 D HA 0.149 4.792 4.640 0.006 0.000 0.238 276 D C 0.872 177.217 176.300 0.076 0.000 1.142 276 D CA 0.906 54.952 54.000 0.076 0.000 0.884 276 D CB 1.089 41.931 40.800 0.069 0.000 1.199 276 D HN 0.527 nan 8.370 nan 0.000 0.438 277 G N 0.324 109.184 108.800 0.100 0.000 2.543 277 G HA2 0.582 4.545 3.960 0.006 0.000 0.290 277 G HA3 0.582 4.545 3.960 0.006 0.000 0.290 277 G C -0.299 174.636 174.900 0.059 0.000 1.310 277 G CA -0.505 44.586 45.100 -0.015 0.000 1.025 277 G HN 0.468 nan 8.290 nan 0.000 0.502 278 I N -0.366 120.198 120.570 -0.011 0.000 2.498 278 I HA 0.283 4.457 4.170 0.006 0.000 0.290 278 I C -0.601 175.612 176.117 0.161 0.000 1.032 278 I CA -0.782 60.568 61.300 0.083 0.000 1.073 278 I CB 2.496 40.525 38.000 0.049 0.000 1.251 278 I HN 0.060 nan 8.210 nan 0.000 0.426 279 V N 4.572 124.606 119.914 0.200 0.000 2.472 279 V HA 0.451 4.575 4.120 0.006 0.000 0.290 279 V C 0.015 176.187 176.094 0.129 0.000 1.037 279 V CA -0.296 62.129 62.300 0.208 0.000 0.908 279 V CB 1.734 33.662 31.823 0.175 0.000 0.985 279 V HN 0.720 nan 8.190 nan 0.000 0.454 280 T N 6.598 121.230 114.554 0.130 0.000 2.809 280 T HA 0.669 5.022 4.350 0.006 0.000 0.284 280 T C -0.536 174.221 174.700 0.095 0.000 0.992 280 T CA -0.286 61.874 62.100 0.100 0.000 0.957 280 T CB 0.722 69.650 68.868 0.100 0.000 0.942 280 T HN 0.354 nan 8.240 nan 0.000 0.439 281 L N 1.870 123.139 121.223 0.077 0.000 2.362 281 L HA 0.645 4.988 4.340 0.006 0.000 0.271 281 L C 0.302 177.220 176.870 0.080 0.000 1.002 281 L CA -1.006 53.880 54.840 0.077 0.000 0.818 281 L CB 2.119 44.221 42.059 0.070 0.000 1.298 281 L HN 0.509 nan 8.230 nan 0.000 0.420 282 S N 0.755 116.502 115.700 0.078 0.000 2.410 282 S HA 0.212 4.685 4.470 0.006 0.000 0.304 282 S C 0.404 175.066 174.600 0.103 0.000 1.095 282 S CA -0.418 57.826 58.200 0.073 0.000 1.089 282 S CB 0.174 63.399 63.200 0.042 0.000 0.968 282 S HN 0.734 nan 8.310 nan 0.000 0.480 283 H N 3.579 122.657 119.070 0.013 0.000 2.334 283 H HA 0.269 4.828 4.556 0.006 0.000 0.315 283 H C -0.477 174.855 175.328 0.007 0.000 1.056 283 H CA 0.347 56.401 56.048 0.010 0.000 1.418 283 H CB 0.571 30.339 29.762 0.010 0.000 1.464 283 H HN 0.488 nan 8.280 nan 0.000 0.587 284 D N 0.954 121.278 120.400 -0.126 0.000 2.886 284 D HA 0.145 4.788 4.640 0.006 0.000 0.355 284 D C -0.514 175.756 176.300 -0.049 0.000 1.274 284 D CA -0.239 53.657 54.000 -0.173 0.000 0.836 284 D CB 0.103 40.808 40.800 -0.158 0.000 1.109 284 D HN 0.342 nan 8.370 nan 0.000 0.488 285 N N -0.822 117.859 118.700 -0.033 0.000 2.828 285 N HA -0.155 4.589 4.740 0.006 0.000 0.248 285 N C -0.600 174.916 175.510 0.010 0.000 1.044 285 N CA 0.616 53.660 53.050 -0.010 0.000 0.851 285 N CB -0.942 37.535 38.487 -0.016 0.000 1.136 285 N HN 0.213 nan 8.380 nan 0.000 0.572 286 V N 0.971 120.903 119.914 0.031 0.000 2.680 286 V HA 0.479 4.602 4.120 0.006 0.000 0.309 286 V C 0.328 176.456 176.094 0.057 0.000 1.052 286 V CA -0.796 61.531 62.300 0.044 0.000 0.908 286 V CB 2.239 34.097 31.823 0.058 0.000 1.001 286 V HN 0.067 nan 8.190 nan 0.000 0.431 287 L N 4.645 125.894 121.223 0.044 0.000 2.257 287 L HA 0.524 4.868 4.340 0.006 0.000 0.290 287 L C 0.312 177.209 176.870 0.045 0.000 1.044 287 L CA -0.079 54.789 54.840 0.046 0.000 0.810 287 L CB 1.379 43.459 42.059 0.036 0.000 1.193 287 L HN 0.700 nan 8.230 nan 0.000 0.425 288 T N 1.212 115.796 114.554 0.050 0.000 2.948 288 T HA 0.645 4.998 4.350 0.006 0.000 0.285 288 T C -0.489 174.236 174.700 0.041 0.000 1.019 288 T CA -0.856 61.266 62.100 0.037 0.000 1.013 288 T CB 2.123 71.006 68.868 0.024 0.000 1.117 288 T HN 0.698 nan 8.240 nan 0.000 0.533 289 E N -0.064 120.157 120.200 0.035 0.000 2.372 289 E HA 0.628 4.982 4.350 0.006 0.000 0.279 289 E C -1.786 174.836 176.600 0.037 0.000 0.946 289 E CA -1.247 55.179 56.400 0.044 0.000 0.769 289 E CB 1.900 31.628 29.700 0.047 0.000 1.230 289 E HN 0.760 nan 8.360 nan 0.000 0.442 290 K N 0.199 120.628 120.400 0.048 0.000 2.579 290 K HA 0.546 4.870 4.320 0.006 0.000 0.284 290 K C -3.071 173.567 176.600 0.064 0.000 0.990 290 K CA -2.224 54.090 56.287 0.044 0.000 0.880 290 K CB 1.813 34.331 32.500 0.031 0.000 1.488 290 K HN 0.283 nan 8.250 nan 0.000 0.425 291 P HA 0.089 nan 4.420 nan 0.000 0.276 291 P C -1.010 176.343 177.300 0.089 0.000 1.230 291 P CA -0.505 62.640 63.100 0.075 0.000 0.776 291 P CB 0.709 32.440 31.700 0.052 0.000 0.888 292 L N 5.011 126.319 121.223 0.142 0.000 2.272 292 L HA 0.319 4.662 4.340 0.006 0.000 0.289 292 L C -0.280 176.650 176.870 0.100 0.000 1.032 292 L CA -1.019 53.895 54.840 0.124 0.000 0.810 292 L CB 0.507 42.672 42.059 0.177 0.000 1.205 292 L HN 0.178 nan 8.230 nan 0.000 0.422 293 L N 5.137 126.388 121.223 0.046 0.000 2.628 293 L HA 0.102 4.445 4.340 0.006 0.000 0.274 293 L C 0.030 176.911 176.870 0.018 0.000 1.209 293 L CA 1.026 55.879 54.840 0.022 0.000 0.930 293 L CB -0.005 42.053 42.059 -0.003 0.000 1.183 293 L HN 0.783 nan 8.230 nan 0.000 0.492 294 T N 7.124 121.692 114.554 0.023 0.000 2.729 294 T HA 0.324 4.678 4.350 0.006 0.000 0.296 294 T C 0.380 175.055 174.700 -0.042 0.000 0.928 294 T CA -0.466 61.649 62.100 0.025 0.000 1.045 294 T CB 0.014 68.912 68.868 0.050 0.000 0.902 294 T HN 0.444 nan 8.240 nan 0.000 0.500 295 L N 5.612 126.812 121.223 -0.039 0.000 2.514 295 L HA 0.177 4.521 4.340 0.006 0.000 0.280 295 L C -1.913 174.909 176.870 -0.080 0.000 1.223 295 L CA -1.781 53.019 54.840 -0.067 0.000 0.864 295 L CB -0.210 41.829 42.059 -0.034 0.000 1.118 295 L HN 0.312 nan 8.230 nan 0.000 0.494 296 P HA 0.053 nan 4.420 nan 0.000 0.271 296 P C 0.042 177.323 177.300 -0.033 0.000 1.218 296 P CA -0.207 62.812 63.100 -0.135 0.000 0.780 296 P CB 0.596 32.186 31.700 -0.184 0.000 0.901 297 G N 1.586 110.341 108.800 -0.075 0.000 2.554 297 G HA2 0.138 4.102 3.960 0.006 0.000 0.238 297 G HA3 0.138 4.102 3.960 0.006 0.000 0.238 297 G C 0.018 174.931 174.900 0.021 0.000 1.259 297 G CA 0.102 45.155 45.100 -0.079 0.000 0.843 297 G HN 0.560 nan 8.290 nan 0.000 0.582 298 N N 0.081 118.867 118.700 0.143 0.000 2.666 298 N HA 0.108 4.851 4.740 0.006 0.000 0.253 298 N C 0.228 175.940 175.510 0.337 0.000 1.621 298 N CA -0.616 52.608 53.050 0.290 0.000 0.785 298 N CB 0.097 38.761 38.487 0.295 0.000 1.332 298 N HN 0.367 nan 8.380 nan 0.000 0.514 299 Y N 0.251 120.774 120.300 0.372 0.000 2.207 299 Y HA 0.035 4.589 4.550 0.007 0.000 0.287 299 Y C -0.623 175.335 175.900 0.097 0.000 1.156 299 Y CA 0.562 58.821 58.100 0.264 0.000 1.182 299 Y CB -1.466 37.241 38.460 0.411 0.000 0.979 299 Y HN 0.373 nan 8.280 nan 0.000 0.521 300 P HA -0.177 nan 4.420 nan 0.000 0.218 300 P C 1.494 178.780 177.300 -0.024 0.000 1.146 300 P CA 2.069 65.247 63.100 0.130 0.000 0.813 300 P CB -0.165 31.571 31.700 0.060 0.000 0.778 301 A N -1.412 121.297 122.820 -0.185 0.000 2.032 301 A HA -0.256 4.067 4.320 0.006 0.000 0.221 301 A C 2.208 179.440 177.584 -0.586 0.000 1.165 301 A CA 1.518 53.328 52.037 -0.378 0.000 0.645 301 A CB -1.792 16.918 19.000 -0.484 0.000 0.807 301 A HN 0.196 nan 8.150 nan 0.000 0.453 302 Y N -1.151 118.605 120.300 -0.907 0.000 2.089 302 Y HA -0.248 4.306 4.550 0.006 0.000 0.282 302 Y C 2.187 177.835 175.900 -0.420 0.000 1.139 302 Y CA 2.115 59.720 58.100 -0.826 0.000 1.123 302 Y CB -0.591 37.478 38.460 -0.651 0.000 0.980 302 Y HN 0.340 nan 8.280 nan 0.000 0.493 303 Y N -0.178 120.033 120.300 -0.148 0.000 2.242 303 Y HA -0.127 4.426 4.550 0.006 0.000 0.291 303 Y C 2.644 178.382 175.900 -0.270 0.000 1.137 303 Y CA 1.312 59.290 58.100 -0.204 0.000 1.181 303 Y CB -0.942 37.489 38.460 -0.047 0.000 0.989 303 Y HN 0.268 nan 8.280 nan 0.000 0.527 304 A N -0.141 122.629 122.820 -0.083 0.000 1.972 304 A HA -0.128 4.195 4.320 0.006 0.000 0.219 304 A C 2.543 180.018 177.584 -0.183 0.000 1.169 304 A CA 1.762 53.728 52.037 -0.118 0.000 0.635 304 A CB -1.390 17.567 19.000 -0.071 0.000 0.810 304 A HN 0.472 nan 8.150 nan 0.000 0.446 305 G N -0.166 108.483 108.800 -0.252 0.000 2.403 305 G HA2 -0.074 3.890 3.960 0.006 0.000 0.216 305 G HA3 -0.074 3.890 3.960 0.006 0.000 0.216 305 G C 1.421 176.125 174.900 -0.327 0.000 1.154 305 G CA 0.938 45.888 45.100 -0.249 0.000 0.784 305 G HN 0.356 nan 8.290 nan 0.000 0.538 306 I N 0.878 121.161 120.570 -0.478 0.000 2.142 306 I HA -0.137 4.037 4.170 0.006 0.000 0.240 306 I C 2.670 178.545 176.117 -0.403 0.000 1.078 306 I CA 1.248 62.269 61.300 -0.466 0.000 1.343 306 I CB -1.033 36.648 38.000 -0.531 0.000 1.046 306 I HN 0.228 nan 8.210 nan 0.000 0.405 307 R N 1.205 121.461 120.500 -0.406 0.000 2.143 307 R HA -0.265 4.078 4.340 0.006 0.000 0.239 307 R C 1.868 177.784 176.300 -0.639 0.000 1.126 307 R CA 2.682 58.413 56.100 -0.616 0.000 0.927 307 R CB -0.341 29.632 30.300 -0.546 0.000 0.860 307 R HN 0.312 nan 8.270 nan 0.000 0.433 308 D N -0.201 119.994 120.400 -0.342 0.000 2.178 308 D HA -0.112 4.532 4.640 0.006 0.000 0.201 308 D C 1.673 177.914 176.300 -0.098 0.000 0.980 308 D CA 1.385 55.309 54.000 -0.125 0.000 0.842 308 D CB -0.224 40.555 40.800 -0.035 0.000 0.948 308 D HN 0.479 nan 8.370 nan 0.000 0.472 309 A N 0.941 123.654 122.820 -0.178 0.000 1.897 309 A HA -0.114 4.210 4.320 0.006 0.000 0.215 309 A C 2.145 179.631 177.584 -0.163 0.000 1.181 309 A CA 0.605 52.558 52.037 -0.139 0.000 0.620 309 A CB -0.379 18.525 19.000 -0.160 0.000 0.821 309 A HN 0.078 nan 8.150 nan 0.000 0.443 310 I N -1.016 119.361 120.570 -0.321 0.000 2.118 310 I HA -0.253 3.920 4.170 0.006 0.000 0.241 310 I C 2.116 178.174 176.117 -0.100 0.000 1.070 310 I CA 1.129 62.185 61.300 -0.407 0.000 1.327 310 I CB -1.594 36.028 38.000 -0.631 0.000 1.034 310 I HN 0.532 nan 8.210 nan 0.000 0.405 311 W N 0.961 122.196 121.300 -0.109 0.000 2.848 311 W HA 0.165 4.829 4.660 0.006 0.000 0.241 311 W C 1.796 178.291 176.519 -0.040 0.000 1.289 311 W CA 1.139 58.448 57.345 -0.060 0.000 1.396 311 W CB -1.301 28.130 29.460 -0.050 0.000 1.138 311 W HN 0.495 nan 8.180 nan 0.000 0.677 312 G N -0.398 108.485 108.800 0.138 0.000 2.148 312 G HA2 -0.365 3.599 3.960 0.006 0.000 0.254 312 G HA3 -0.365 3.599 3.960 0.006 0.000 0.254 312 G C 1.001 175.947 174.900 0.077 0.000 0.981 312 G CA 1.044 46.195 45.100 0.084 0.000 0.670 312 G HN 0.244 nan 8.290 nan 0.000 0.528 313 T N -0.619 113.995 114.554 0.101 0.000 2.896 313 T HA 0.509 4.863 4.350 0.006 0.000 0.263 313 T C 1.219 175.948 174.700 0.048 0.000 1.050 313 T CA 2.043 64.193 62.100 0.083 0.000 1.140 313 T CB 0.191 69.132 68.868 0.122 0.000 0.877 313 T HN 1.716 nan 8.240 nan 0.000 0.457 314 A N 1.006 123.843 122.820 0.029 0.000 2.593 314 A HA 0.706 5.030 4.320 0.006 0.000 0.290 314 A C -3.009 174.574 177.584 -0.002 0.000 1.126 314 A CA -1.865 50.181 52.037 0.015 0.000 0.695 314 A CB 0.502 19.511 19.000 0.015 0.000 1.290 314 A HN 0.013 nan 8.150 nan 0.000 0.414 315 P HA 0.140 nan 4.420 nan 0.000 0.271 315 P C -0.499 176.794 177.300 -0.012 0.000 1.216 315 P CA -0.357 62.744 63.100 0.003 0.000 0.776 315 P CB 0.329 32.039 31.700 0.017 0.000 0.881 316 N N 4.190 122.877 118.700 -0.021 0.000 2.301 316 N HA -0.072 4.671 4.740 0.006 0.000 0.267 316 N C -1.384 174.126 175.510 0.000 0.000 1.304 316 N CA -0.849 52.177 53.050 -0.040 0.000 0.851 316 N CB 0.118 38.591 38.487 -0.024 0.000 1.070 316 N HN 0.214 nan 8.380 nan 0.000 0.483 317 P HA -0.065 nan 4.420 nan 0.000 0.217 317 P C -0.327 177.115 177.300 0.236 0.000 1.150 317 P CA 0.934 64.119 63.100 0.142 0.000 0.832 317 P CB 0.436 32.156 31.700 0.034 0.000 0.787 318 V N -0.022 120.000 119.914 0.179 0.000 2.595 318 V HA 0.252 4.375 4.120 0.006 0.000 0.269 318 V C -2.671 173.464 176.094 0.068 0.000 0.982 318 V CA -1.814 60.587 62.300 0.170 0.000 0.873 318 V CB 1.874 33.872 31.823 0.291 0.000 1.051 318 V HN -0.118 nan 8.190 nan 0.000 0.466 319 P HA 0.180 nan 4.420 nan 0.000 0.269 319 P C 0.932 178.213 177.300 -0.032 0.000 1.209 319 P CA 0.205 63.307 63.100 0.003 0.000 0.776 319 P CB 1.116 32.824 31.700 0.014 0.000 0.876 320 A N 2.853 125.641 122.820 -0.054 0.000 1.917 320 A HA -0.232 4.092 4.320 0.006 0.000 0.219 320 A C 2.180 179.766 177.584 0.002 0.000 1.182 320 A CA 2.582 54.561 52.037 -0.097 0.000 0.633 320 A CB -2.077 16.953 19.000 0.050 0.000 0.819 320 A HN 0.526 nan 8.150 nan 0.000 0.448 321 T N -0.253 114.323 114.554 0.037 0.000 2.653 321 T HA -0.255 4.098 4.350 0.006 0.000 0.267 321 T C 1.742 176.463 174.700 0.034 0.000 1.037 321 T CA 2.202 64.330 62.100 0.047 0.000 1.159 321 T CB -0.346 68.543 68.868 0.035 0.000 0.859 321 T HN 0.726 nan 8.240 nan 0.000 0.449 322 E N 0.109 120.316 120.200 0.012 0.000 2.158 322 E HA 0.088 4.442 4.350 0.006 0.000 0.191 322 E C 2.497 179.100 176.600 0.005 0.000 0.982 322 E CA 0.672 57.070 56.400 -0.003 0.000 0.823 322 E CB -0.134 29.555 29.700 -0.020 0.000 0.766 322 E HN 0.493 nan 8.360 nan 0.000 0.468 323 A N 1.213 124.043 122.820 0.016 0.000 1.898 323 A HA -0.147 4.176 4.320 0.006 0.000 0.216 323 A C 2.141 179.795 177.584 0.116 0.000 1.181 323 A CA 0.921 52.997 52.037 0.064 0.000 0.620 323 A CB -0.511 18.369 19.000 -0.201 0.000 0.819 323 A HN 0.125 nan 8.150 nan 0.000 0.442 324 I N -0.665 119.987 120.570 0.135 0.000 2.226 324 I HA -0.282 3.892 4.170 0.006 0.000 0.245 324 I C 2.469 178.642 176.117 0.094 0.000 1.100 324 I CA 1.656 63.057 61.300 0.168 0.000 1.374 324 I CB -0.262 37.840 38.000 0.169 0.000 1.057 324 I HN 0.256 nan 8.210 nan 0.000 0.413 325 K N 0.215 120.650 120.400 0.059 0.000 2.057 325 K HA -0.080 4.244 4.320 0.006 0.000 0.207 325 K C 0.941 177.553 176.600 0.019 0.000 1.049 325 K CA 0.757 57.063 56.287 0.032 0.000 0.931 325 K CB -0.132 32.376 32.500 0.015 0.000 0.714 325 K HN 0.058 nan 8.250 nan 0.000 0.440 329 L N 1.838 123.090 121.223 0.048 0.000 2.141 329 L HA -0.034 4.310 4.340 0.006 0.000 0.209 329 L C 2.275 179.232 176.870 0.144 0.000 1.094 329 L CA 0.688 55.572 54.840 0.073 0.000 0.763 329 L CB -0.284 41.802 42.059 0.044 0.000 0.908 329 L HN 0.228 nan 8.230 nan 0.000 0.437 330 I N 0.231 120.844 120.570 0.072 0.000 2.179 330 I HA -0.263 3.910 4.170 0.006 0.000 0.242 330 I C 2.469 178.775 176.117 0.316 0.000 1.088 330 I CA 1.623 62.980 61.300 0.095 0.000 1.357 330 I CB -0.813 37.157 38.000 -0.051 0.000 1.051 330 I HN 0.375 nan 8.210 nan 0.000 0.409 331 E N 0.298 120.620 120.200 0.203 0.000 2.072 331 E HA -0.234 4.120 4.350 0.006 0.000 0.191 331 E C 2.165 178.846 176.600 0.136 0.000 0.985 331 E CA 0.840 57.348 56.400 0.179 0.000 0.801 331 E CB -0.168 29.600 29.700 0.112 0.000 0.750 331 E HN 0.203 nan 8.360 nan 0.000 0.452 332 L N 0.806 122.098 121.223 0.114 0.000 2.131 332 L HA -0.069 4.274 4.340 0.006 0.000 0.210 332 L C 2.135 179.034 176.870 0.047 0.000 1.092 332 L CA 1.827 56.707 54.840 0.066 0.000 0.759 332 L CB -0.791 41.299 42.059 0.051 0.000 0.903 332 L HN 0.084 nan 8.230 nan 0.000 0.435 333 G N -0.293 108.582 108.800 0.125 0.000 2.421 333 G HA2 -0.221 3.743 3.960 0.006 0.000 0.216 333 G HA3 -0.221 3.743 3.960 0.006 0.000 0.216 333 G C 1.528 176.292 174.900 -0.227 0.000 1.171 333 G CA 0.881 45.938 45.100 -0.072 0.000 0.775 333 G HN 0.329 nan 8.290 nan 0.000 0.543 334 I N 1.959 122.486 120.570 -0.072 0.000 2.163 334 I HA -0.187 3.987 4.170 0.006 0.000 0.243 334 I C 3.282 179.355 176.117 -0.073 0.000 1.085 334 I CA 1.410 62.653 61.300 -0.095 0.000 1.347 334 I CB -1.404 36.617 38.000 0.034 0.000 1.044 334 I HN 0.270 nan 8.210 nan 0.000 0.408 335 A N 0.438 123.242 122.820 -0.027 0.000 1.858 335 A HA -0.250 4.074 4.320 0.006 0.000 0.216 335 A C 2.632 180.186 177.584 -0.050 0.000 1.190 335 A CA 2.435 54.457 52.037 -0.026 0.000 0.617 335 A CB -1.041 17.956 19.000 -0.006 0.000 0.827 335 A HN 0.459 nan 8.150 nan 0.000 0.443 336 S N -0.127 115.534 115.700 -0.066 0.000 2.374 336 S HA -0.278 4.195 4.470 0.006 0.000 0.227 336 S C 1.800 176.342 174.600 -0.097 0.000 1.037 336 S CA 2.213 60.367 58.200 -0.078 0.000 1.024 336 S CB -0.554 62.591 63.200 -0.093 0.000 0.861 336 S HN 0.642 nan 8.310 nan 0.000 0.456 337 D N 0.005 120.319 120.400 -0.142 0.000 2.117 337 D HA -0.099 4.545 4.640 0.006 0.000 0.198 337 D C 2.267 178.514 176.300 -0.088 0.000 0.982 337 D CA 1.319 55.234 54.000 -0.142 0.000 0.828 337 D CB -0.266 40.405 40.800 -0.215 0.000 0.967 337 D HN 0.591 nan 8.370 nan 0.000 0.464 338 Q N -0.559 119.197 119.800 -0.074 0.000 2.124 338 Q HA -0.152 4.191 4.340 0.006 0.000 0.202 338 Q C 1.994 177.972 176.000 -0.037 0.000 0.977 338 Q CA 1.238 57.012 55.803 -0.047 0.000 0.850 338 Q CB -0.027 28.690 28.738 -0.035 0.000 0.901 338 Q HN 0.495 nan 8.270 nan 0.000 0.429 339 Q N -0.078 119.699 119.800 -0.038 0.000 2.392 339 Q HA 0.035 4.379 4.340 0.006 0.000 0.203 339 Q C -0.414 175.568 176.000 -0.029 0.000 0.917 339 Q CA -0.145 55.641 55.803 -0.029 0.000 0.939 339 Q CB 0.683 29.406 28.738 -0.025 0.000 1.063 339 Q HN 0.022 nan 8.270 nan 0.000 0.516 340 K N 1.207 121.584 120.400 -0.038 0.000 3.156 340 K HA -0.180 4.143 4.320 0.006 0.000 0.266 340 K C -0.715 175.870 176.600 -0.025 0.000 0.966 340 K CA 1.009 57.277 56.287 -0.032 0.000 0.719 340 K CB -1.594 30.893 32.500 -0.022 0.000 1.333 340 K HN 0.268 nan 8.250 nan 0.000 0.468 341 K N -0.538 119.844 120.400 -0.031 0.000 2.385 341 K HA 0.588 4.912 4.320 0.006 0.000 0.248 341 K C -0.523 176.059 176.600 -0.030 0.000 0.955 341 K CA -0.569 55.703 56.287 -0.024 0.000 0.816 341 K CB 2.137 34.624 32.500 -0.021 0.000 1.250 341 K HN 0.187 nan 8.250 nan 0.000 0.434 342 A N 3.763 126.569 122.820 -0.023 0.000 2.395 342 A HA 0.302 4.626 4.320 0.006 0.000 0.286 342 A C -0.220 177.347 177.584 -0.029 0.000 1.193 342 A CA -0.206 51.814 52.037 -0.028 0.000 0.852 342 A CB -0.403 18.584 19.000 -0.021 0.000 1.118 342 A HN 0.566 nan 8.150 nan 0.000 0.524 343 L N 4.915 126.119 121.223 -0.032 0.000 2.343 343 L HA 0.454 4.798 4.340 0.006 0.000 0.275 343 L C -1.927 174.924 176.870 -0.031 0.000 1.056 343 L CA -2.085 52.738 54.840 -0.027 0.000 0.804 343 L CB 1.877 43.922 42.059 -0.023 0.000 1.203 343 L HN 0.485 nan 8.230 nan 0.000 0.440 344 P HA 0.258 nan 4.420 nan 0.000 0.284 344 P C -0.802 176.481 177.300 -0.028 0.000 1.253 344 P CA -0.510 62.571 63.100 -0.033 0.000 0.800 344 P CB 1.271 32.956 31.700 -0.025 0.000 0.961 345 I N 3.416 123.963 120.570 -0.038 0.000 2.496 345 I HA 0.197 4.370 4.170 0.006 0.000 0.285 345 I C 0.910 177.016 176.117 -0.019 0.000 1.080 345 I CA 0.287 61.570 61.300 -0.028 0.000 1.404 345 I CB -0.238 37.738 38.000 -0.040 0.000 1.403 345 I HN 0.265 nan 8.210 nan 0.000 0.539 346 I N 3.448 124.012 120.570 -0.009 0.000 3.466 346 I HA 0.678 4.852 4.170 0.006 0.000 0.311 346 I C 0.370 176.488 176.117 0.001 0.000 1.155 346 I CA -1.606 59.691 61.300 -0.005 0.000 0.959 346 I CB 1.212 39.210 38.000 -0.004 0.000 1.332 346 I HN 0.528 nan 8.210 nan 0.000 0.483 347 A N 1.209 124.030 122.820 0.003 0.000 2.667 347 A HA -0.187 4.137 4.320 0.006 0.000 0.298 347 A C -0.277 177.312 177.584 0.009 0.000 1.483 347 A CA 0.673 52.714 52.037 0.006 0.000 0.738 347 A CB -2.122 16.883 19.000 0.008 0.000 1.067 347 A HN 0.620 nan 8.150 nan 0.000 0.451 348 K N 1.460 121.864 120.400 0.008 0.000 2.253 348 K HA 0.408 4.732 4.320 0.006 0.000 0.277 348 K C 0.682 177.289 176.600 0.012 0.000 1.053 348 K CA -0.779 55.515 56.287 0.010 0.000 0.892 348 K CB 0.555 33.060 32.500 0.009 0.000 1.102 348 K HN 0.600 nan 8.250 nan 0.000 0.469 349 N N 0.000 118.708 118.700 0.014 0.000 1.763 349 N HA 0.000 4.744 4.740 0.006 0.000 0.220 349 N CA 0.000 53.059 53.050 0.014 0.000 0.885 349 N CB 0.000 38.496 38.487 0.014 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667