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 1x80_1_B DATA FIRST_RESID 14 DATA SEQUENCE EYGQTQKMNL FQSVTSALDN SLAKDPTAVI FGEDVAFGGV FRCTVGLRDK DATA SEQUENCE YGKDRVFNTP LCEQGIVGFG IGIAVTGATA IAEIQFADYI FPAFDQIVNE DATA SEQUENCE AAKYRYRSGD LFNCGSLTIR SPWGCVGHGA LYHSQSPEAF FAHCPGIKVV DATA SEQUENCE IPRSPFQAKG LLLSCIEDKN PCIFFEPKIL YRAAAEEVPI EPYNIPLSQA DATA SEQUENCE EVIQEGSDVT LVAWGTQVHV IREVASMAKE KLGVSCEVID LRTIIPWDVD DATA SEQUENCE TICKSVIKTG RLLISHEAPL TGGFASEISS TVQEECFLNL EAPISRVCGY DATA SEQUENCE DTPFPHIFEP FYIPDKWKCY DALRKMINY 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.342 176.600 -0.431 0.000 1.382 14 E CA 0.000 56.190 56.400 -0.351 0.000 0.976 14 E CB 0.000 29.463 29.700 -0.395 0.000 0.812 15 Y N 1.252 121.529 120.300 -0.039 0.000 2.660 15 Y HA 0.511 5.061 4.550 -0.000 0.000 0.254 15 Y C 0.958 176.840 175.900 -0.031 0.000 1.176 15 Y CA 0.632 58.701 58.100 -0.052 0.000 1.195 15 Y CB 1.491 39.852 38.460 -0.165 0.000 1.190 15 Y HN 0.434 nan 8.280 nan 0.000 0.535 16 G N 0.232 109.086 108.800 0.090 0.000 2.587 16 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.212 16 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.212 16 G C -0.594 174.339 174.900 0.054 0.000 1.327 16 G CA -0.936 44.204 45.100 0.065 0.000 0.898 16 G HN 0.096 nan 8.290 nan 0.000 0.551 17 Q N 0.912 120.739 119.800 0.045 0.000 2.263 17 Q HA 0.411 4.750 4.340 -0.000 0.000 0.289 17 Q C 1.020 177.047 176.000 0.045 0.000 1.061 17 Q CA 1.128 56.953 55.803 0.037 0.000 0.927 17 Q CB 0.147 28.904 28.738 0.032 0.000 1.154 17 Q HN 0.954 nan 8.270 nan 0.000 0.378 18 T N 0.898 115.476 114.554 0.040 0.000 2.949 18 T HA 0.588 4.938 4.350 -0.000 0.000 0.287 18 T C -0.720 174.002 174.700 0.036 0.000 1.034 18 T CA -0.877 61.251 62.100 0.047 0.000 1.018 18 T CB 2.053 70.954 68.868 0.055 0.000 1.135 18 T HN 0.632 nan 8.240 nan 0.000 0.532 19 Q N -0.049 119.775 119.800 0.039 0.000 2.340 19 Q HA 0.326 4.665 4.340 -0.000 0.000 0.276 19 Q C -1.318 174.696 176.000 0.024 0.000 1.048 19 Q CA -0.953 54.865 55.803 0.025 0.000 0.832 19 Q CB 1.754 30.503 28.738 0.018 0.000 1.373 19 Q HN 0.516 nan 8.270 nan 0.000 0.409 20 K N 3.357 123.765 120.400 0.012 0.000 2.436 20 K HA 0.193 4.513 4.320 -0.000 0.000 0.282 20 K C -0.545 176.047 176.600 -0.013 0.000 1.044 20 K CA 0.719 57.011 56.287 0.007 0.000 1.028 20 K CB 0.218 32.719 32.500 0.001 0.000 0.919 20 K HN 0.617 nan 8.250 nan 0.000 0.474 21 M N 2.817 122.410 119.600 -0.012 0.000 2.457 21 M HA 0.157 4.637 4.480 -0.000 0.000 0.300 21 M C 0.068 176.330 176.300 -0.063 0.000 1.141 21 M CA -1.058 54.205 55.300 -0.062 0.000 0.901 21 M CB 2.023 34.596 32.600 -0.044 0.000 1.687 21 M HN 0.516 nan 8.290 nan 0.000 0.449 22 N N 1.411 120.024 118.700 -0.145 0.000 2.418 22 N HA 0.271 5.011 4.740 -0.000 0.000 0.283 22 N C 0.339 175.806 175.510 -0.070 0.000 1.267 22 N CA -0.684 52.311 53.050 -0.091 0.000 0.975 22 N CB 0.496 38.934 38.487 -0.083 0.000 1.167 22 N HN 0.782 nan 8.380 nan 0.000 0.581 23 L N -1.072 120.185 121.223 0.058 0.000 2.093 23 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 23 L C 1.987 178.998 176.870 0.234 0.000 1.085 23 L CA 1.268 56.199 54.840 0.151 0.000 0.755 23 L CB -0.509 41.652 42.059 0.170 0.000 0.904 23 L HN 0.657 nan 8.230 nan 0.000 0.435 24 F N -0.271 119.822 119.950 0.238 0.000 2.186 24 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 24 F C 2.182 177.998 175.800 0.027 0.000 1.090 24 F CA 1.315 59.361 58.000 0.078 0.000 1.307 24 F CB -1.006 37.905 39.000 -0.148 0.000 1.019 24 F HN 0.103 nan 8.300 nan 0.000 0.489 25 Q N 0.778 120.239 119.800 -0.566 0.000 2.119 25 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 25 Q C 2.517 178.444 176.000 -0.121 0.000 0.972 25 Q CA 1.882 57.443 55.803 -0.405 0.000 0.847 25 Q CB -0.288 28.141 28.738 -0.514 0.000 0.903 25 Q HN 0.662 nan 8.270 nan 0.000 0.433 26 S N -0.477 115.185 115.700 -0.063 0.000 2.428 26 S HA -0.060 4.409 4.470 -0.000 0.000 0.230 26 S C 2.022 176.615 174.600 -0.011 0.000 1.014 26 S CA 0.720 58.911 58.200 -0.015 0.000 0.957 26 S CB -0.312 62.902 63.200 0.023 0.000 0.784 26 S HN 0.125 nan 8.310 nan 0.000 0.499 27 V N 2.316 122.256 119.914 0.043 0.000 2.295 27 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 27 V C 2.902 178.993 176.094 -0.006 0.000 1.049 27 V CA 2.352 64.676 62.300 0.039 0.000 1.024 27 V CB -1.520 30.389 31.823 0.144 0.000 0.648 27 V HN 0.587 nan 8.190 nan 0.000 0.447 28 T N -0.800 113.770 114.554 0.027 0.000 2.788 28 T HA -0.203 4.146 4.350 -0.000 0.000 0.268 28 T C 2.129 176.823 174.700 -0.010 0.000 1.044 28 T CA 1.795 63.907 62.100 0.020 0.000 1.139 28 T CB -0.287 68.617 68.868 0.060 0.000 0.867 28 T HN 0.474 nan 8.240 nan 0.000 0.454 29 S N 0.825 116.511 115.700 -0.023 0.000 2.368 29 S HA -0.044 4.426 4.470 -0.000 0.000 0.225 29 S C 2.404 176.959 174.600 -0.074 0.000 1.030 29 S CA 1.206 59.387 58.200 -0.032 0.000 0.999 29 S CB -0.482 62.703 63.200 -0.024 0.000 0.844 29 S HN 0.534 nan 8.310 nan 0.000 0.459 30 A N 1.108 123.855 122.820 -0.121 0.000 1.933 30 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 30 A C 2.184 179.660 177.584 -0.179 0.000 1.175 30 A CA 1.234 53.154 52.037 -0.195 0.000 0.628 30 A CB -0.642 18.201 19.000 -0.262 0.000 0.814 30 A HN 0.570 nan 8.150 nan 0.000 0.444 31 L N -0.869 120.269 121.223 -0.142 0.000 2.109 31 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 31 L C 2.438 179.225 176.870 -0.139 0.000 1.086 31 L CA 1.402 56.155 54.840 -0.145 0.000 0.760 31 L CB -0.438 41.556 42.059 -0.108 0.000 0.910 31 L HN 0.434 nan 8.230 nan 0.000 0.437 32 D N 0.628 120.989 120.400 -0.065 0.000 2.084 32 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 32 D C 1.702 177.972 176.300 -0.050 0.000 0.985 32 D CA 1.466 55.472 54.000 0.010 0.000 0.826 32 D CB -0.089 40.770 40.800 0.098 0.000 0.978 32 D HN 0.353 nan 8.370 nan 0.000 0.456 33 N N -0.282 118.384 118.700 -0.057 0.000 2.137 33 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 33 N C 1.947 177.382 175.510 -0.126 0.000 1.017 33 N CA 1.157 54.163 53.050 -0.073 0.000 0.859 33 N CB 0.042 38.472 38.487 -0.094 0.000 1.002 33 N HN 0.048 nan 8.380 nan 0.000 0.428 34 S N 0.704 116.299 115.700 -0.174 0.000 2.357 34 S HA -0.016 4.454 4.470 -0.000 0.000 0.221 34 S C 1.795 176.256 174.600 -0.231 0.000 1.031 34 S CA 0.640 58.725 58.200 -0.190 0.000 0.982 34 S CB -0.145 62.935 63.200 -0.201 0.000 0.853 34 S HN 0.132 nan 8.310 nan 0.000 0.458 35 L N 1.653 122.658 121.223 -0.363 0.000 2.131 35 L HA 0.042 4.382 4.340 -0.000 0.000 0.210 35 L C 2.499 179.071 176.870 -0.495 0.000 1.092 35 L CA 1.326 55.827 54.840 -0.566 0.000 0.759 35 L CB -1.238 40.150 42.059 -1.119 0.000 0.903 35 L HN 0.303 nan 8.230 nan 0.000 0.435 36 A N 0.002 122.640 122.820 -0.304 0.000 1.930 36 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 36 A C 2.157 179.732 177.584 -0.014 0.000 1.175 36 A CA 1.705 53.743 52.037 0.001 0.000 0.627 36 A CB -0.337 18.730 19.000 0.112 0.000 0.815 36 A HN 0.541 nan 8.150 nan 0.000 0.443 37 K N -1.328 119.035 120.400 -0.061 0.000 2.358 37 K HA 0.090 4.410 4.320 -0.000 0.000 0.197 37 K C -0.710 175.859 176.600 -0.052 0.000 1.025 37 K CA 0.425 56.688 56.287 -0.040 0.000 1.104 37 K CB 0.271 32.745 32.500 -0.043 0.000 0.855 37 K HN 0.170 nan 8.250 nan 0.000 0.531 38 D N 2.022 122.375 120.400 -0.078 0.000 2.389 38 D HA 0.201 4.841 4.640 -0.000 0.000 0.256 38 D C -1.960 174.302 176.300 -0.064 0.000 1.239 38 D CA -2.447 51.512 54.000 -0.069 0.000 0.925 38 D CB 1.946 42.694 40.800 -0.086 0.000 1.145 38 D HN -0.137 nan 8.370 nan 0.000 0.542 39 P HA -0.100 nan 4.420 nan 0.000 0.225 39 P C 1.153 178.447 177.300 -0.010 0.000 1.148 39 P CA 0.939 64.031 63.100 -0.014 0.000 0.779 39 P CB -0.030 31.671 31.700 0.002 0.000 0.780 40 T N -3.488 111.054 114.554 -0.019 0.000 3.067 40 T HA 0.264 4.614 4.350 -0.000 0.000 0.261 40 T C 1.027 175.727 174.700 -0.001 0.000 1.110 40 T CA 0.044 62.139 62.100 -0.009 0.000 1.113 40 T CB -0.579 68.279 68.868 -0.018 0.000 0.917 40 T HN 0.063 nan 8.240 nan 0.000 0.499 41 A N 1.971 124.776 122.820 -0.026 0.000 2.440 41 A HA 0.604 4.924 4.320 -0.000 0.000 0.251 41 A C 0.321 177.918 177.584 0.022 0.000 1.089 41 A CA -0.469 51.551 52.037 -0.028 0.000 0.779 41 A CB 0.122 19.066 19.000 -0.094 0.000 1.022 41 A HN 0.973 nan 8.150 nan 0.000 0.492 42 V N 0.430 120.402 119.914 0.097 0.000 3.040 42 V HA 0.830 4.950 4.120 -0.000 0.000 0.312 42 V C -0.535 175.641 176.094 0.137 0.000 1.115 42 V CA -0.898 61.517 62.300 0.193 0.000 0.998 42 V CB 1.686 33.754 31.823 0.408 0.000 1.042 42 V HN 0.693 nan 8.190 nan 0.000 0.433 43 I N 3.323 123.911 120.570 0.030 0.000 2.498 43 I HA 0.787 4.957 4.170 -0.000 0.000 0.290 43 I C -0.968 174.959 176.117 -0.316 0.000 1.032 43 I CA -0.381 60.798 61.300 -0.202 0.000 1.073 43 I CB 1.914 39.815 38.000 -0.164 0.000 1.251 43 I HN 0.870 nan 8.210 nan 0.000 0.426 44 F N 3.173 122.874 119.950 -0.415 0.000 2.654 44 F HA 0.981 5.508 4.527 -0.000 0.000 0.308 44 F C -0.153 175.492 175.800 -0.258 0.000 1.108 44 F CA -0.722 56.911 58.000 -0.612 0.000 0.957 44 F CB 1.541 39.945 39.000 -0.993 0.000 1.309 44 F HN 0.664 nan 8.300 nan 0.000 0.446 45 G N 0.663 109.427 108.800 -0.059 0.000 2.333 45 G HA2 0.319 4.279 3.960 -0.000 0.000 0.288 45 G HA3 0.319 4.279 3.960 -0.000 0.000 0.288 45 G C -2.143 172.772 174.900 0.025 0.000 1.286 45 G CA -1.130 43.967 45.100 -0.005 0.000 0.865 45 G HN 0.826 nan 8.290 nan 0.000 0.506 46 E N 1.398 121.624 120.200 0.044 0.000 2.290 46 E HA 0.361 4.711 4.350 -0.000 0.000 0.277 46 E C -0.449 176.190 176.600 0.065 0.000 1.035 46 E CA 0.205 56.636 56.400 0.051 0.000 0.873 46 E CB 0.506 30.244 29.700 0.062 0.000 1.029 46 E HN 0.474 nan 8.360 nan 0.000 0.419 47 D N 1.557 121.995 120.400 0.063 0.000 2.945 47 D HA -0.183 4.457 4.640 -0.000 0.000 0.225 47 D C 1.073 177.518 176.300 0.241 0.000 1.158 47 D CA 0.898 54.973 54.000 0.126 0.000 0.805 47 D CB -1.522 39.346 40.800 0.112 0.000 1.098 47 D HN 0.411 nan 8.370 nan 0.000 0.426 48 V N -2.875 117.113 119.914 0.123 0.000 2.871 48 V HA 0.117 4.237 4.120 -0.000 0.000 0.256 48 V C 2.513 178.679 176.094 0.120 0.000 1.082 48 V CA 1.600 63.948 62.300 0.080 0.000 1.105 48 V CB -0.124 31.685 31.823 -0.024 0.000 0.713 48 V HN 0.299 nan 8.190 nan 0.000 0.473 49 A N 1.726 124.648 122.820 0.169 0.000 1.902 49 A HA -0.124 4.195 4.320 -0.000 0.000 0.217 49 A C 1.958 179.666 177.584 0.206 0.000 1.181 49 A CA 1.989 54.128 52.037 0.170 0.000 0.623 49 A CB -0.916 18.181 19.000 0.162 0.000 0.818 49 A HN 1.006 nan 8.150 nan 0.000 0.443 50 F N -0.977 118.972 119.950 -0.002 0.000 2.811 50 F HA 0.440 4.967 4.527 -0.000 0.000 0.301 50 F C 1.164 176.947 175.800 -0.028 0.000 1.151 50 F CA 0.173 58.165 58.000 -0.012 0.000 1.412 50 F CB -0.563 38.426 39.000 -0.018 0.000 1.113 50 F HN 0.379 nan 8.300 nan 0.000 0.579 51 G N -0.797 107.839 108.800 -0.274 0.000 2.255 51 G HA2 0.238 4.198 3.960 -0.000 0.000 0.196 51 G HA3 0.238 4.198 3.960 -0.000 0.000 0.196 51 G C 0.808 175.450 174.900 -0.430 0.000 0.998 51 G CA -0.050 44.805 45.100 -0.408 0.000 0.656 51 G HN 1.576 nan 8.290 nan 0.000 0.490 52 G N -1.639 106.920 108.800 -0.403 0.000 2.705 52 G HA2 0.197 4.157 3.960 -0.000 0.000 0.686 52 G HA3 0.197 4.157 3.960 -0.000 0.000 0.686 52 G C 1.029 175.786 174.900 -0.238 0.000 1.285 52 G CA 0.770 45.787 45.100 -0.139 0.000 0.800 52 G HN 1.795 nan 8.290 nan 0.000 0.611 53 V N -1.790 118.061 119.914 -0.104 0.000 3.078 53 V HA 0.251 4.371 4.120 -0.000 0.000 0.265 53 V C 1.789 177.481 176.094 -0.670 0.000 1.122 53 V CA 2.226 64.347 62.300 -0.298 0.000 1.141 53 V CB -0.642 30.996 31.823 -0.309 0.000 0.735 53 V HN 0.862 nan 8.190 nan 0.000 0.498 54 F N 0.556 120.312 119.950 -0.324 0.000 2.698 54 F HA 0.597 5.124 4.527 -0.000 0.000 0.304 54 F C 1.199 176.549 175.800 -0.750 0.000 1.108 54 F CA -0.787 56.892 58.000 -0.535 0.000 1.263 54 F CB 0.315 38.873 39.000 -0.738 0.000 1.013 54 F HN -0.007 nan 8.300 nan 0.000 0.532 55 R N -1.867 118.325 120.500 -0.514 0.000 3.872 55 R HA -0.217 4.123 4.340 -0.000 0.000 0.341 55 R C 0.907 177.003 176.300 -0.339 0.000 1.172 55 R CA 0.803 56.555 56.100 -0.580 0.000 0.901 55 R CB -2.976 26.706 30.300 -1.030 0.000 1.422 55 R HN 0.414 nan 8.270 nan 0.000 0.523 56 C N 0.146 119.307 119.300 -0.232 0.000 2.481 56 C HA 0.014 4.474 4.460 -0.000 0.000 0.275 56 C C 1.989 176.962 174.990 -0.027 0.000 1.419 56 C CA 1.323 60.306 59.018 -0.059 0.000 1.773 56 C CB -0.446 27.246 27.740 -0.081 0.000 1.862 56 C HN 0.659 nan 8.230 nan 0.000 0.530 57 T N -2.586 111.923 114.554 -0.076 0.000 3.228 57 T HA 0.280 4.630 4.350 -0.000 0.000 0.278 57 T C 0.107 174.782 174.700 -0.042 0.000 1.014 57 T CA -0.103 61.970 62.100 -0.045 0.000 0.904 57 T CB -0.379 68.461 68.868 -0.047 0.000 1.110 57 T HN 0.033 nan 8.240 nan 0.000 0.541 58 V N 2.187 122.064 119.914 -0.062 0.000 2.617 58 V HA 0.376 4.496 4.120 -0.000 0.000 0.304 58 V C 1.767 177.857 176.094 -0.005 0.000 1.040 58 V CA 1.665 63.926 62.300 -0.065 0.000 1.149 58 V CB -0.106 31.679 31.823 -0.064 0.000 0.914 58 V HN 0.904 nan 8.190 nan 0.000 0.487 59 G N 3.513 112.310 108.800 -0.004 0.000 2.234 59 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 59 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 59 G C 0.652 175.574 174.900 0.037 0.000 0.987 59 G CA 0.581 45.689 45.100 0.013 0.000 0.625 59 G HN 0.610 nan 8.290 nan 0.000 0.532 60 L N -0.334 120.932 121.223 0.071 0.000 2.131 60 L HA 0.149 4.489 4.340 -0.000 0.000 0.206 60 L C 2.817 179.793 176.870 0.178 0.000 1.087 60 L CA 1.503 56.441 54.840 0.164 0.000 0.767 60 L CB -0.402 41.749 42.059 0.153 0.000 0.917 60 L HN 0.335 nan 8.230 nan 0.000 0.441 61 R N 0.493 121.064 120.500 0.119 0.000 2.075 61 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 61 R C 1.845 178.195 176.300 0.083 0.000 1.126 61 R CA 1.749 57.924 56.100 0.125 0.000 0.963 61 R CB -0.096 30.272 30.300 0.114 0.000 0.858 61 R HN 0.260 nan 8.270 nan 0.000 0.435 62 D N 0.392 120.819 120.400 0.045 0.000 2.149 62 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 62 D C 1.642 177.915 176.300 -0.044 0.000 0.990 62 D CA 1.315 55.320 54.000 0.008 0.000 0.839 62 D CB -0.062 40.736 40.800 -0.004 0.000 0.948 62 D HN 0.299 nan 8.370 nan 0.000 0.460 63 K N -0.866 119.478 120.400 -0.092 0.000 2.062 63 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 63 K C 1.324 177.669 176.600 -0.425 0.000 1.051 63 K CA 0.948 57.055 56.287 -0.301 0.000 0.941 63 K CB 0.086 32.334 32.500 -0.420 0.000 0.719 63 K HN 0.131 nan 8.250 nan 0.000 0.440 64 Y N -0.834 119.484 120.300 0.029 0.000 2.430 64 Y HA 0.324 4.874 4.550 -0.000 0.000 0.248 64 Y C 0.425 176.354 175.900 0.048 0.000 1.108 64 Y CA 0.278 58.398 58.100 0.035 0.000 1.264 64 Y CB 1.752 40.233 38.460 0.035 0.000 1.172 64 Y HN 0.221 nan 8.280 nan 0.000 0.520 65 G N 0.960 109.854 108.800 0.157 0.000 2.525 65 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.685 65 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.685 65 G C 0.340 175.329 174.900 0.148 0.000 1.285 65 G CA -0.373 44.801 45.100 0.124 0.000 0.849 65 G HN 0.186 nan 8.290 nan 0.000 0.653 66 K N -0.455 120.015 120.400 0.116 0.000 2.432 66 K HA -0.027 4.293 4.320 -0.000 0.000 0.196 66 K C 1.373 178.063 176.600 0.149 0.000 1.038 66 K CA 1.740 58.108 56.287 0.136 0.000 0.986 66 K CB 0.053 32.607 32.500 0.089 0.000 0.782 66 K HN 0.552 nan 8.250 nan 0.000 0.485 67 D N 1.025 121.488 120.400 0.104 0.000 2.347 67 D HA -0.105 4.535 4.640 -0.000 0.000 0.213 67 D C 1.410 177.841 176.300 0.219 0.000 0.985 67 D CA 0.318 54.347 54.000 0.050 0.000 0.879 67 D CB 0.061 40.864 40.800 0.005 0.000 0.919 67 D HN 0.296 nan 8.370 nan 0.000 0.526 68 R N -0.295 120.385 120.500 0.301 0.000 2.279 68 R HA 0.256 4.596 4.340 -0.000 0.000 0.195 68 R C -0.116 176.395 176.300 0.353 0.000 0.905 68 R CA 0.097 56.396 56.100 0.331 0.000 1.044 68 R CB 1.660 32.084 30.300 0.206 0.000 1.056 68 R HN -0.015 nan 8.270 nan 0.000 0.535 69 V N 2.699 122.825 119.914 0.353 0.000 2.445 69 V HA 0.353 4.473 4.120 -0.000 0.000 0.283 69 V C -1.097 175.152 176.094 0.259 0.000 1.014 69 V CA -0.835 61.578 62.300 0.189 0.000 0.852 69 V CB 0.994 32.900 31.823 0.138 0.000 1.021 69 V HN 0.156 nan 8.190 nan 0.000 0.435 70 F N 1.800 121.836 119.950 0.144 0.000 2.626 70 F HA 0.726 5.253 4.527 -0.000 0.000 0.311 70 F C -0.527 175.341 175.800 0.113 0.000 1.088 70 F CA -1.180 56.888 58.000 0.114 0.000 0.949 70 F CB 1.468 40.524 39.000 0.092 0.000 1.322 70 F HN 0.212 nan 8.300 nan 0.000 0.461 71 N N 1.262 120.117 118.700 0.258 0.000 2.514 71 N HA 0.394 5.133 4.740 -0.000 0.000 0.277 71 N C -0.231 175.387 175.510 0.181 0.000 1.126 71 N CA -0.146 52.990 53.050 0.145 0.000 0.978 71 N CB 1.643 40.186 38.487 0.093 0.000 1.106 71 N HN 0.897 nan 8.380 nan 0.000 0.461 72 T N -1.505 113.103 114.554 0.090 0.000 2.936 72 T HA 0.625 4.975 4.350 -0.000 0.000 0.282 72 T C -2.338 172.365 174.700 0.005 0.000 1.003 72 T CA -1.650 60.465 62.100 0.026 0.000 1.005 72 T CB 0.844 69.705 68.868 -0.010 0.000 1.097 72 T HN 0.153 nan 8.240 nan 0.000 0.532 73 P HA 0.191 nan 4.420 nan 0.000 0.271 73 P C -0.485 176.813 177.300 -0.004 0.000 1.244 73 P CA -0.642 62.448 63.100 -0.017 0.000 0.793 73 P CB 0.304 31.988 31.700 -0.027 0.000 0.984 74 L N 1.632 122.851 121.223 -0.006 0.000 2.384 74 L HA 0.268 4.607 4.340 -0.000 0.000 0.258 74 L C -0.744 176.128 176.870 0.002 0.000 1.266 74 L CA -0.007 54.831 54.840 -0.004 0.000 1.162 74 L CB -0.722 41.324 42.059 -0.022 0.000 1.375 74 L HN 0.374 nan 8.230 nan 0.000 0.420 75 C N 2.820 122.134 119.300 0.023 0.000 3.102 75 C HA 0.262 4.722 4.460 -0.000 0.000 0.363 75 C C 1.088 176.121 174.990 0.071 0.000 1.048 75 C CA -0.614 58.427 59.018 0.037 0.000 1.330 75 C CB 0.742 28.500 27.740 0.029 0.000 1.771 75 C HN 0.847 nan 8.230 nan 0.000 0.526 76 E N 1.228 121.481 120.200 0.088 0.000 2.077 76 E HA -0.228 4.121 4.350 -0.000 0.000 0.193 76 E C 2.239 178.921 176.600 0.137 0.000 0.989 76 E CA 1.827 58.302 56.400 0.124 0.000 0.800 76 E CB 0.006 29.797 29.700 0.152 0.000 0.746 76 E HN 0.920 nan 8.360 nan 0.000 0.452 77 Q N -0.203 119.675 119.800 0.130 0.000 2.181 77 Q HA -0.098 4.241 4.340 -0.000 0.000 0.205 77 Q C 2.047 178.126 176.000 0.131 0.000 0.980 77 Q CA 1.627 57.511 55.803 0.135 0.000 0.862 77 Q CB -0.421 28.391 28.738 0.123 0.000 0.905 77 Q HN 0.299 nan 8.270 nan 0.000 0.429 78 G N 1.368 110.238 108.800 0.116 0.000 2.426 78 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.214 78 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.214 78 G C 1.462 176.463 174.900 0.167 0.000 1.156 78 G CA 0.365 45.537 45.100 0.118 0.000 0.802 78 G HN 0.263 nan 8.290 nan 0.000 0.534 79 I N 0.634 121.305 120.570 0.167 0.000 2.118 79 I HA -0.207 3.963 4.170 -0.000 0.000 0.241 79 I C 2.769 179.093 176.117 0.345 0.000 1.070 79 I CA 0.855 62.315 61.300 0.266 0.000 1.327 79 I CB -0.262 37.870 38.000 0.219 0.000 1.034 79 I HN 0.024 nan 8.210 nan 0.000 0.405 80 V N 0.847 120.900 119.914 0.231 0.000 2.307 80 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 80 V C 2.574 178.774 176.094 0.177 0.000 1.045 80 V CA 2.129 64.544 62.300 0.191 0.000 1.024 80 V CB -1.448 30.454 31.823 0.131 0.000 0.651 80 V HN 0.586 nan 8.190 nan 0.000 0.449 81 G N -0.664 108.238 108.800 0.169 0.000 2.446 81 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 81 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 81 G C 1.583 176.570 174.900 0.145 0.000 1.168 81 G CA 1.122 46.306 45.100 0.140 0.000 0.771 81 G HN 0.472 nan 8.290 nan 0.000 0.551 82 F N 2.391 122.358 119.950 0.028 0.000 2.091 82 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 82 F C 2.597 178.357 175.800 -0.067 0.000 1.103 82 F CA 1.904 59.879 58.000 -0.042 0.000 1.228 82 F CB -0.473 38.480 39.000 -0.079 0.000 0.984 82 F HN 0.123 nan 8.300 nan 0.000 0.477 83 G N 0.604 109.505 108.800 0.168 0.000 2.418 83 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 83 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 83 G C 1.800 176.683 174.900 -0.028 0.000 1.158 83 G CA 1.175 46.388 45.100 0.188 0.000 0.771 83 G HN 0.485 nan 8.290 nan 0.000 0.545 84 I N 1.281 121.822 120.570 -0.048 0.000 2.163 84 I HA -0.128 4.042 4.170 -0.000 0.000 0.243 84 I C 3.091 179.064 176.117 -0.240 0.000 1.085 84 I CA 1.093 62.289 61.300 -0.173 0.000 1.347 84 I CB -0.508 37.400 38.000 -0.155 0.000 1.044 84 I HN 0.252 nan 8.210 nan 0.000 0.408 85 G N 1.085 109.760 108.800 -0.209 0.000 2.418 85 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 85 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 85 G C 1.706 176.451 174.900 -0.260 0.000 1.158 85 G CA 0.608 45.576 45.100 -0.219 0.000 0.771 85 G HN 0.309 nan 8.290 nan 0.000 0.545 86 I N 1.326 121.680 120.570 -0.359 0.000 2.163 86 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 86 I C 3.268 179.286 176.117 -0.166 0.000 1.085 86 I CA 1.157 62.281 61.300 -0.292 0.000 1.347 86 I CB -0.218 37.580 38.000 -0.336 0.000 1.044 86 I HN 0.258 nan 8.210 nan 0.000 0.408 87 A N 0.050 122.779 122.820 -0.153 0.000 2.015 87 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 87 A C 2.349 179.862 177.584 -0.118 0.000 1.163 87 A CA 1.160 53.125 52.037 -0.120 0.000 0.646 87 A CB -0.758 18.163 19.000 -0.132 0.000 0.806 87 A HN 0.274 nan 8.150 nan 0.000 0.448 88 V N 0.632 120.455 119.914 -0.150 0.000 2.594 88 V HA -0.185 3.935 4.120 -0.000 0.000 0.253 88 V C 2.751 178.855 176.094 0.017 0.000 1.069 88 V CA 2.208 64.468 62.300 -0.068 0.000 1.082 88 V CB -1.000 30.781 31.823 -0.071 0.000 0.680 88 V HN 0.856 nan 8.190 nan 0.000 0.469 89 T N -3.163 111.375 114.554 -0.027 0.000 3.129 89 T HA 0.318 4.668 4.350 -0.000 0.000 0.251 89 T C 1.499 176.192 174.700 -0.011 0.000 1.117 89 T CA 0.962 63.057 62.100 -0.007 0.000 1.034 89 T CB 0.646 69.493 68.868 -0.035 0.000 0.968 89 T HN 0.828 nan 8.240 nan 0.000 0.526 90 G N 0.854 109.639 108.800 -0.024 0.000 2.195 90 G HA2 0.009 3.969 3.960 -0.000 0.000 0.224 90 G HA3 0.009 3.969 3.960 -0.000 0.000 0.224 90 G C 0.284 175.164 174.900 -0.034 0.000 0.990 90 G CA -0.201 44.883 45.100 -0.025 0.000 0.639 90 G HN 1.123 nan 8.290 nan 0.000 0.514 91 A N 0.468 123.264 122.820 -0.040 0.000 2.340 91 A HA 0.690 5.010 4.320 -0.000 0.000 0.268 91 A C 0.673 178.237 177.584 -0.034 0.000 1.100 91 A CA 0.886 52.903 52.037 -0.034 0.000 0.803 91 A CB 0.412 19.392 19.000 -0.034 0.000 1.043 91 A HN 0.702 nan 8.150 nan 0.000 0.488 92 T N 1.989 116.527 114.554 -0.028 0.000 2.779 92 T HA 0.466 4.816 4.350 -0.000 0.000 0.296 92 T C 0.242 174.950 174.700 0.014 0.000 0.938 92 T CA 0.720 62.802 62.100 -0.031 0.000 1.119 92 T CB 0.482 69.317 68.868 -0.055 0.000 0.891 92 T HN 0.973 nan 8.240 nan 0.000 0.526 93 A N 4.685 127.524 122.820 0.032 0.000 2.291 93 A HA 0.683 5.003 4.320 -0.000 0.000 0.311 93 A C -0.240 177.347 177.584 0.005 0.000 1.224 93 A CA -0.708 51.432 52.037 0.172 0.000 0.821 93 A CB 0.313 19.453 19.000 0.232 0.000 1.172 93 A HN 0.876 nan 8.150 nan 0.000 0.494 94 I N 2.999 123.485 120.570 -0.139 0.000 2.371 94 I HA 0.446 4.616 4.170 -0.000 0.000 0.282 94 I C 0.633 176.350 176.117 -0.667 0.000 1.031 94 I CA -0.124 60.995 61.300 -0.301 0.000 1.180 94 I CB 1.476 39.329 38.000 -0.246 0.000 1.336 94 I HN 0.679 nan 8.210 nan 0.000 0.467 95 A N 5.722 128.152 122.820 -0.650 0.000 2.293 95 A HA 0.586 4.905 4.320 -0.000 0.000 0.302 95 A C -0.308 177.014 177.584 -0.436 0.000 1.119 95 A CA -0.387 51.134 52.037 -0.859 0.000 0.823 95 A CB 1.022 19.801 19.000 -0.368 0.000 1.097 95 A HN 0.722 nan 8.150 nan 0.000 0.491 96 E N 1.360 121.356 120.200 -0.340 0.000 2.212 96 E HA 0.525 4.875 4.350 -0.000 0.000 0.268 96 E C -1.397 175.177 176.600 -0.043 0.000 0.902 96 E CA -0.636 55.677 56.400 -0.146 0.000 0.779 96 E CB 1.007 30.641 29.700 -0.109 0.000 1.172 96 E HN 0.492 nan 8.360 nan 0.000 0.409 97 I N 4.028 124.613 120.570 0.024 0.000 2.404 97 I HA 0.080 4.250 4.170 -0.000 0.000 0.293 97 I C 1.183 177.390 176.117 0.151 0.000 0.992 97 I CA -0.075 61.290 61.300 0.109 0.000 1.149 97 I CB 1.520 39.593 38.000 0.123 0.000 1.315 97 I HN 0.833 nan 8.210 nan 0.000 0.446 98 Q N 4.015 123.955 119.800 0.233 0.000 2.119 98 Q HA 0.001 4.341 4.340 -0.000 0.000 0.201 98 Q C -0.653 175.419 176.000 0.121 0.000 0.972 98 Q CA 1.585 57.528 55.803 0.233 0.000 0.847 98 Q CB 0.367 29.324 28.738 0.365 0.000 0.903 98 Q HN 0.513 nan 8.270 nan 0.000 0.433 99 F N -2.536 117.542 119.950 0.214 0.000 2.578 99 F HA 0.426 4.953 4.527 -0.000 0.000 0.311 99 F C 0.493 176.273 175.800 -0.034 0.000 1.094 99 F CA -0.508 57.505 58.000 0.021 0.000 0.923 99 F CB 1.340 40.182 39.000 -0.264 0.000 1.230 99 F HN -0.131 nan 8.300 nan 0.000 0.450 100 A N 1.203 124.100 122.820 0.128 0.000 2.024 100 A HA -0.188 4.131 4.320 -0.000 0.000 0.220 100 A C 1.575 179.109 177.584 -0.083 0.000 1.164 100 A CA 2.295 54.403 52.037 0.118 0.000 0.643 100 A CB -0.790 18.245 19.000 0.058 0.000 0.806 100 A HN 0.875 nan 8.150 nan 0.000 0.451 101 D N -1.150 119.159 120.400 -0.151 0.000 2.182 101 D HA -0.174 4.466 4.640 -0.000 0.000 0.201 101 D C 0.665 176.858 176.300 -0.179 0.000 0.986 101 D CA 1.348 55.220 54.000 -0.213 0.000 0.847 101 D CB -0.371 40.254 40.800 -0.292 0.000 0.942 101 D HN 0.658 nan 8.370 nan 0.000 0.467 102 Y N 0.089 120.457 120.300 0.114 0.000 2.495 102 Y HA 0.311 4.861 4.550 -0.000 0.000 0.293 102 Y C 1.504 177.436 175.900 0.053 0.000 1.186 102 Y CA -0.877 57.284 58.100 0.102 0.000 1.266 102 Y CB -0.753 37.799 38.460 0.154 0.000 1.101 102 Y HN 0.036 nan 8.280 nan 0.000 0.517 103 I N -1.154 119.422 120.570 0.010 0.000 3.059 103 I HA -0.182 3.987 4.170 -0.000 0.000 0.270 103 I C 1.349 177.564 176.117 0.163 0.000 1.238 103 I CA 0.617 61.965 61.300 0.081 0.000 1.478 103 I CB 0.001 38.062 38.000 0.101 0.000 1.097 103 I HN 0.028 nan 8.210 nan 0.000 0.455 104 F N 1.766 121.894 119.950 0.298 0.000 2.161 104 F HA -0.068 4.458 4.527 -0.000 0.000 0.300 104 F C -0.423 175.501 175.800 0.205 0.000 1.089 104 F CA 0.882 58.998 58.000 0.194 0.000 1.282 104 F CB -2.554 36.439 39.000 -0.011 0.000 1.010 104 F HN 0.164 nan 8.300 nan 0.000 0.485 105 P HA -0.128 nan 4.420 nan 0.000 0.221 105 P C 1.079 178.528 177.300 0.248 0.000 1.145 105 P CA 1.753 64.998 63.100 0.242 0.000 0.795 105 P CB -0.142 31.666 31.700 0.180 0.000 0.775 106 A N -2.614 120.377 122.820 0.285 0.000 2.307 106 A HA 0.101 4.420 4.320 -0.000 0.000 0.218 106 A C 1.531 179.310 177.584 0.325 0.000 1.228 106 A CA -0.256 51.936 52.037 0.258 0.000 0.857 106 A CB -1.420 17.709 19.000 0.215 0.000 0.897 106 A HN 0.048 nan 8.150 nan 0.000 0.495 107 F N 0.975 121.073 119.950 0.247 0.000 2.134 107 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 107 F C 1.824 177.746 175.800 0.203 0.000 1.097 107 F CA 2.000 60.164 58.000 0.273 0.000 1.264 107 F CB -0.112 39.018 39.000 0.216 0.000 1.001 107 F HN 0.438 nan 8.300 nan 0.000 0.479 108 D N -0.868 119.690 120.400 0.264 0.000 2.097 108 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 108 D C 2.096 178.454 176.300 0.096 0.000 0.989 108 D CA 1.292 55.382 54.000 0.149 0.000 0.827 108 D CB -0.108 40.787 40.800 0.158 0.000 0.966 108 D HN 0.210 nan 8.370 nan 0.000 0.456 109 Q N -0.181 119.692 119.800 0.121 0.000 2.170 109 Q HA -0.110 4.230 4.340 -0.000 0.000 0.203 109 Q C 2.505 178.553 176.000 0.080 0.000 0.976 109 Q CA 0.787 56.655 55.803 0.108 0.000 0.858 109 Q CB -0.036 28.775 28.738 0.121 0.000 0.907 109 Q HN 0.520 nan 8.270 nan 0.000 0.433 110 I N -0.585 120.022 120.570 0.061 0.000 2.193 110 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 110 I C 2.225 178.329 176.117 -0.021 0.000 1.084 110 I CA 0.767 62.083 61.300 0.026 0.000 1.365 110 I CB -0.067 37.982 38.000 0.082 0.000 1.064 110 I HN -0.047 nan 8.210 nan 0.000 0.410 111 V N 0.445 120.286 119.914 -0.121 0.000 2.426 111 V HA -0.089 4.031 4.120 -0.000 0.000 0.242 111 V C 1.909 177.975 176.094 -0.047 0.000 1.036 111 V CA 1.437 63.643 62.300 -0.156 0.000 1.044 111 V CB -0.558 31.021 31.823 -0.407 0.000 0.688 111 V HN 0.359 nan 8.190 nan 0.000 0.462 112 N N -0.633 118.062 118.700 -0.008 0.000 2.416 112 N HA -0.036 4.704 4.740 -0.000 0.000 0.177 112 N C 1.662 177.204 175.510 0.053 0.000 1.036 112 N CA 0.774 53.840 53.050 0.027 0.000 0.901 112 N CB 0.216 38.729 38.487 0.044 0.000 0.976 112 N HN 0.487 nan 8.380 nan 0.000 0.444 113 E N 0.224 120.476 120.200 0.087 0.000 2.184 113 E HA 0.245 4.595 4.350 -0.000 0.000 0.194 113 E C 1.826 178.589 176.600 0.272 0.000 0.978 113 E CA 0.360 56.866 56.400 0.177 0.000 0.998 113 E CB -0.834 28.990 29.700 0.207 0.000 1.240 113 E HN 0.059 nan 8.360 nan 0.000 0.492 114 A N 2.047 124.978 122.820 0.185 0.000 1.903 114 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 114 A C 2.348 180.004 177.584 0.120 0.000 1.191 114 A CA 2.978 55.085 52.037 0.116 0.000 0.638 114 A CB -0.875 18.136 19.000 0.019 0.000 0.823 114 A HN 0.290 nan 8.150 nan 0.000 0.451 115 A N -1.041 121.826 122.820 0.078 0.000 2.015 115 A HA -0.069 4.250 4.320 -0.000 0.000 0.219 115 A C 1.974 179.602 177.584 0.074 0.000 1.163 115 A CA 1.688 53.755 52.037 0.049 0.000 0.646 115 A CB -0.249 18.759 19.000 0.012 0.000 0.806 115 A HN 0.565 nan 8.150 nan 0.000 0.448 116 K N -2.433 118.031 120.400 0.107 0.000 2.358 116 K HA 0.189 4.509 4.320 -0.000 0.000 0.197 116 K C 1.104 177.803 176.600 0.165 0.000 1.025 116 K CA -0.137 56.217 56.287 0.112 0.000 1.104 116 K CB 0.056 32.596 32.500 0.066 0.000 0.855 116 K HN 0.500 nan 8.250 nan 0.000 0.531 117 Y N 1.786 122.132 120.300 0.077 0.000 2.145 117 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 117 Y C 2.542 178.511 175.900 0.115 0.000 1.145 117 Y CA 1.632 59.783 58.100 0.085 0.000 1.148 117 Y CB 0.188 38.686 38.460 0.064 0.000 0.981 117 Y HN -0.033 nan 8.280 nan 0.000 0.507 118 R N -1.374 119.301 120.500 0.292 0.000 2.062 118 R HA -0.205 4.135 4.340 -0.000 0.000 0.229 118 R C 2.182 178.588 176.300 0.176 0.000 1.128 118 R CA 1.518 57.745 56.100 0.211 0.000 0.960 118 R CB -0.740 29.657 30.300 0.163 0.000 0.855 118 R HN 0.413 nan 8.270 nan 0.000 0.432 119 Y N 2.160 122.493 120.300 0.055 0.000 2.097 119 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 119 Y C 2.388 178.298 175.900 0.017 0.000 1.152 119 Y CA 2.401 60.518 58.100 0.029 0.000 1.136 119 Y CB -0.211 38.263 38.460 0.022 0.000 0.975 119 Y HN 0.073 nan 8.280 nan 0.000 0.498 120 R N -0.098 120.490 120.500 0.146 0.000 2.285 120 R HA -0.052 4.287 4.340 -0.000 0.000 0.213 120 R C 1.526 177.803 176.300 -0.039 0.000 1.068 120 R CA 1.421 57.535 56.100 0.024 0.000 1.004 120 R CB -0.802 29.521 30.300 0.040 0.000 0.873 120 R HN 0.424 nan 8.270 nan 0.000 0.467 121 S N -0.931 114.767 115.700 -0.003 0.000 2.540 121 S HA 0.247 4.717 4.470 -0.000 0.000 0.218 121 S C 1.176 175.770 174.600 -0.010 0.000 0.977 121 S CA -0.033 58.190 58.200 0.038 0.000 0.918 121 S CB 0.674 63.980 63.200 0.177 0.000 0.806 121 S HN 0.572 nan 8.310 nan 0.000 0.496 122 G N 1.826 110.581 108.800 -0.075 0.000 2.198 122 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 122 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 122 G C 0.203 175.067 174.900 -0.060 0.000 1.025 122 G CA 0.488 45.532 45.100 -0.093 0.000 0.769 122 G HN 0.796 nan 8.290 nan 0.000 0.507 123 D N -2.187 118.199 120.400 -0.024 0.000 3.059 123 D HA -0.228 4.412 4.640 -0.000 0.000 0.220 123 D C 1.763 178.009 176.300 -0.089 0.000 1.169 123 D CA 1.699 55.688 54.000 -0.019 0.000 0.902 123 D CB -1.181 39.605 40.800 -0.022 0.000 1.116 123 D HN 0.606 nan 8.370 nan 0.000 0.417 124 L N -1.383 119.758 121.223 -0.136 0.000 2.141 124 L HA 0.019 4.359 4.340 -0.000 0.000 0.209 124 L C 0.945 177.376 176.870 -0.732 0.000 1.094 124 L CA 0.930 55.530 54.840 -0.400 0.000 0.763 124 L CB -0.207 41.617 42.059 -0.391 0.000 0.908 124 L HN 0.031 nan 8.230 nan 0.000 0.437 125 F N -0.818 119.174 119.950 0.069 0.000 2.603 125 F HA 0.411 4.938 4.527 -0.000 0.000 0.317 125 F C -0.178 175.744 175.800 0.202 0.000 1.066 125 F CA -1.135 56.949 58.000 0.140 0.000 0.941 125 F CB 1.600 40.731 39.000 0.219 0.000 1.291 125 F HN -0.080 nan 8.300 nan 0.000 0.472 126 N N -1.592 117.321 118.700 0.356 0.000 2.710 126 N HA 0.472 5.211 4.740 -0.000 0.000 0.257 126 N C -1.226 174.275 175.510 -0.016 0.000 1.327 126 N CA -0.956 52.219 53.050 0.208 0.000 0.861 126 N CB 1.604 40.152 38.487 0.102 0.000 1.532 126 N HN 0.699 nan 8.380 nan 0.000 0.499 127 C N -0.388 118.835 119.300 -0.128 0.000 2.513 127 C HA 0.722 5.182 4.460 -0.000 0.000 0.281 127 C C 1.530 176.457 174.990 -0.104 0.000 1.501 127 C CA -0.114 58.778 59.018 -0.211 0.000 1.749 127 C CB -0.861 26.655 27.740 -0.374 0.000 2.955 127 C HN 0.881 nan 8.230 nan 0.000 0.532 128 G N 1.787 110.552 108.800 -0.058 0.000 2.484 128 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.218 128 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.218 128 G C 1.576 176.436 174.900 -0.066 0.000 1.130 128 G CA 1.202 46.272 45.100 -0.050 0.000 0.784 128 G HN 0.836 nan 8.290 nan 0.000 0.543 129 S N -0.459 115.200 115.700 -0.068 0.000 2.727 129 S HA 0.268 4.738 4.470 -0.000 0.000 0.226 129 S C 0.559 175.115 174.600 -0.074 0.000 0.963 129 S CA -0.354 57.804 58.200 -0.070 0.000 0.950 129 S CB -0.155 63.009 63.200 -0.060 0.000 0.779 129 S HN 0.123 nan 8.310 nan 0.000 0.532 130 L N 2.065 123.239 121.223 -0.082 0.000 2.292 130 L HA 0.614 4.954 4.340 -0.000 0.000 0.284 130 L C -0.515 176.290 176.870 -0.108 0.000 1.065 130 L CA 0.458 55.251 54.840 -0.079 0.000 0.806 130 L CB 1.451 43.463 42.059 -0.079 0.000 1.175 130 L HN 0.097 nan 8.230 nan 0.000 0.431 131 T N 6.220 120.697 114.554 -0.129 0.000 2.886 131 T HA 0.601 4.951 4.350 -0.000 0.000 0.292 131 T C -0.505 174.086 174.700 -0.183 0.000 1.012 131 T CA -0.200 61.800 62.100 -0.166 0.000 0.982 131 T CB 1.063 69.816 68.868 -0.193 0.000 1.018 131 T HN 0.425 nan 8.240 nan 0.000 0.451 132 I N 4.140 124.592 120.570 -0.197 0.000 2.382 132 I HA 0.460 4.630 4.170 -0.000 0.000 0.286 132 I C 0.247 176.248 176.117 -0.194 0.000 1.002 132 I CA -0.888 60.292 61.300 -0.200 0.000 1.135 132 I CB 1.214 39.087 38.000 -0.213 0.000 1.288 132 I HN 0.454 nan 8.210 nan 0.000 0.448 133 R N 4.083 124.503 120.500 -0.133 0.000 2.664 133 R HA 0.833 5.173 4.340 -0.000 0.000 0.286 133 R C -0.725 175.575 176.300 -0.000 0.000 0.967 133 R CA -0.833 55.251 56.100 -0.027 0.000 0.933 133 R CB 2.090 32.416 30.300 0.044 0.000 1.146 133 R HN 0.475 nan 8.270 nan 0.000 0.468 134 S N 1.864 117.605 115.700 0.068 0.000 2.543 134 S HA 0.432 4.902 4.470 -0.000 0.000 0.271 134 S C -2.797 171.908 174.600 0.175 0.000 1.148 134 S CA -1.447 56.838 58.200 0.141 0.000 0.914 134 S CB 1.844 65.177 63.200 0.221 0.000 1.096 134 S HN 0.432 nan 8.310 nan 0.000 0.471 135 P HA 0.278 nan 4.420 nan 0.000 0.266 135 P C -1.389 175.921 177.300 0.017 0.000 1.195 135 P CA 0.193 63.232 63.100 -0.102 0.000 0.768 135 P CB 0.244 31.692 31.700 -0.419 0.000 0.838 136 W N 2.389 123.515 121.300 -0.290 0.000 3.118 136 W HA 0.557 5.217 4.660 -0.000 0.000 0.328 136 W C -0.296 176.051 176.519 -0.286 0.000 1.239 136 W CA 0.333 57.502 57.345 -0.293 0.000 1.176 136 W CB 1.691 30.955 29.460 -0.327 0.000 1.433 136 W HN 0.857 nan 8.180 nan 0.000 0.562 137 G N 1.077 109.343 108.800 -0.891 0.000 2.814 137 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.677 137 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.677 137 G C -0.014 174.534 174.900 -0.587 0.000 1.429 137 G CA -0.513 43.965 45.100 -1.037 0.000 0.868 137 G HN 1.768 nan 8.290 nan 0.000 0.553 138 C N -1.225 117.752 119.300 -0.538 0.000 2.639 138 C HA 0.749 5.209 4.460 -0.000 0.000 0.360 138 C C 1.683 176.512 174.990 -0.269 0.000 1.351 138 C CA 0.232 58.965 59.018 -0.475 0.000 2.408 138 C CB 1.138 28.690 27.740 -0.313 0.000 2.517 138 C HN 2.022 nan 8.230 nan 0.000 0.696 139 V N 1.755 121.518 119.914 -0.252 0.000 3.415 139 V HA 0.489 4.609 4.120 -0.000 0.000 0.315 139 V C 1.310 177.222 176.094 -0.304 0.000 1.516 139 V CA 1.449 63.608 62.300 -0.235 0.000 1.122 139 V CB -0.081 31.615 31.823 -0.211 0.000 0.988 139 V HN 1.965 nan 8.190 nan 0.000 0.474 140 G N 1.576 110.292 108.800 -0.141 0.000 2.336 140 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.233 140 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.233 140 G C 0.600 175.548 174.900 0.079 0.000 1.053 140 G CA 0.665 45.762 45.100 -0.006 0.000 0.625 140 G HN 1.240 nan 8.290 nan 0.000 0.511 141 H N -1.010 118.148 119.070 0.146 0.000 3.334 141 H HA 0.395 4.951 4.556 -0.000 0.000 0.256 141 H C 1.666 177.123 175.328 0.216 0.000 1.162 141 H CA 0.748 56.923 56.048 0.211 0.000 1.030 141 H CB -0.209 29.673 29.762 0.200 0.000 2.151 141 H HN 0.601 nan 8.280 nan 0.000 0.742 142 G N 1.044 109.857 108.800 0.021 0.000 2.712 142 G HA2 0.346 4.306 3.960 -0.000 0.000 0.212 142 G HA3 0.346 4.306 3.960 -0.000 0.000 0.212 142 G C 0.931 175.830 174.900 -0.002 0.000 1.142 142 G CA 0.730 45.856 45.100 0.044 0.000 0.789 142 G HN 0.773 nan 8.290 nan 0.000 0.535 143 A N -0.432 122.440 122.820 0.086 0.000 5.700 143 A HA -0.242 4.078 4.320 -0.000 0.000 0.288 143 A C 1.456 179.019 177.584 -0.037 0.000 2.009 143 A CA 1.441 53.549 52.037 0.119 0.000 0.716 143 A CB -1.341 17.694 19.000 0.058 0.000 1.208 143 A HN 0.634 nan 8.150 nan 0.000 0.371 144 L N -2.263 118.851 121.223 -0.182 0.000 2.141 144 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 144 L C 1.887 178.388 176.870 -0.615 0.000 1.094 144 L CA 2.537 57.082 54.840 -0.491 0.000 0.763 144 L CB -0.486 41.042 42.059 -0.885 0.000 0.908 144 L HN 0.669 nan 8.230 nan 0.000 0.437 145 Y N -3.751 116.512 120.300 -0.061 0.000 2.563 145 Y HA 0.239 4.789 4.550 -0.000 0.000 0.250 145 Y C 1.398 177.233 175.900 -0.108 0.000 1.126 145 Y CA -0.473 57.575 58.100 -0.087 0.000 1.231 145 Y CB -0.183 38.282 38.460 0.008 0.000 1.288 145 Y HN 0.204 nan 8.280 nan 0.000 0.537 146 H N -1.926 117.032 119.070 -0.188 0.000 2.581 146 H HA 0.317 4.873 4.556 -0.000 0.000 0.275 146 H C 0.786 176.024 175.328 -0.149 0.000 1.126 146 H CA 0.224 56.173 56.048 -0.165 0.000 1.097 146 H CB 0.868 30.557 29.762 -0.122 0.000 1.626 146 H HN 0.076 nan 8.280 nan 0.000 0.565 147 S N -0.158 115.396 115.700 -0.242 0.000 2.649 147 S HA 0.062 4.531 4.470 -0.000 0.000 0.246 147 S C 0.638 174.850 174.600 -0.647 0.000 1.057 147 S CA -0.272 57.553 58.200 -0.625 0.000 1.051 147 S CB 1.034 63.460 63.200 -1.289 0.000 1.018 147 S HN 0.340 nan 8.310 nan 0.000 0.569 148 Q N 1.593 121.162 119.800 -0.386 0.000 2.394 148 Q HA 0.323 4.663 4.340 -0.000 0.000 0.248 148 Q C -0.690 175.003 176.000 -0.511 0.000 0.992 148 Q CA 0.283 55.907 55.803 -0.297 0.000 0.888 148 Q CB 0.588 29.306 28.738 -0.033 0.000 1.257 148 Q HN 0.076 nan 8.270 nan 0.000 0.462 149 S N 2.855 118.264 115.700 -0.485 0.000 2.516 149 S HA 0.235 4.705 4.470 -0.000 0.000 0.268 149 S C -2.139 172.437 174.600 -0.039 0.000 1.251 149 S CA -1.102 56.710 58.200 -0.646 0.000 1.153 149 S CB 0.919 63.765 63.200 -0.590 0.000 1.009 149 S HN 0.441 nan 8.310 nan 0.000 0.479 150 P HA 0.016 nan 4.420 nan 0.000 0.253 150 P C 1.447 179.107 177.300 0.599 0.000 1.260 150 P CA -0.007 63.402 63.100 0.514 0.000 0.800 150 P CB 0.161 32.225 31.700 0.607 0.000 1.162 151 E N 0.779 121.245 120.200 0.442 0.000 2.118 151 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 151 E C 1.608 178.393 176.600 0.309 0.000 0.992 151 E CA 1.819 58.505 56.400 0.477 0.000 0.804 151 E CB -1.155 28.695 29.700 0.251 0.000 0.741 151 E HN 0.222 nan 8.360 nan 0.000 0.458 152 A N 0.418 123.326 122.820 0.148 0.000 2.014 152 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 152 A C 1.905 179.546 177.584 0.096 0.000 1.163 152 A CA 0.814 52.897 52.037 0.076 0.000 0.652 152 A CB -0.736 18.232 19.000 -0.053 0.000 0.808 152 A HN 0.202 nan 8.150 nan 0.000 0.449 153 F N -1.026 119.033 119.950 0.181 0.000 2.134 153 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 153 F C 1.905 177.766 175.800 0.103 0.000 1.097 153 F CA 1.319 59.376 58.000 0.094 0.000 1.264 153 F CB -0.772 38.211 39.000 -0.028 0.000 1.001 153 F HN 0.245 nan 8.300 nan 0.000 0.479 154 F N -0.131 120.170 119.950 0.585 0.000 2.259 154 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 154 F C 2.436 178.358 175.800 0.203 0.000 1.088 154 F CA 0.706 58.914 58.000 0.347 0.000 1.358 154 F CB -1.385 37.784 39.000 0.282 0.000 1.040 154 F HN -0.074 nan 8.300 nan 0.000 0.505 155 A N -0.874 122.126 122.820 0.299 0.000 2.076 155 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 155 A C 1.681 179.442 177.584 0.296 0.000 1.160 155 A CA 1.974 54.127 52.037 0.193 0.000 0.653 155 A CB -1.150 17.921 19.000 0.119 0.000 0.801 155 A HN 0.500 nan 8.150 nan 0.000 0.455 156 H N -1.856 117.332 119.070 0.197 0.000 2.524 156 H HA 0.213 4.769 4.556 -0.000 0.000 0.280 156 H C -0.045 175.365 175.328 0.137 0.000 1.018 156 H CA -0.363 55.786 56.048 0.168 0.000 1.165 156 H CB -0.491 29.370 29.762 0.166 0.000 1.411 156 H HN 0.321 nan 8.280 nan 0.000 0.569 157 C N 3.338 122.697 119.300 0.097 0.000 2.242 157 C HA 0.405 4.865 4.460 -0.000 0.000 0.317 157 C C -2.441 172.549 174.990 -0.001 0.000 1.087 157 C CA -2.290 56.729 59.018 0.002 0.000 1.535 157 C CB -1.092 26.678 27.740 0.049 0.000 1.893 157 C HN 0.340 nan 8.230 nan 0.000 0.426 158 P HA 0.256 nan 4.420 nan 0.000 0.260 158 P C 0.893 178.164 177.300 -0.048 0.000 1.172 158 P CA 1.846 64.918 63.100 -0.048 0.000 0.760 158 P CB 0.316 31.955 31.700 -0.102 0.000 0.773 159 G N 2.357 111.144 108.800 -0.022 0.000 2.253 159 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.209 159 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.209 159 G C 0.099 174.999 174.900 -0.002 0.000 0.997 159 G CA 0.083 45.178 45.100 -0.009 0.000 0.640 159 G HN 0.631 nan 8.290 nan 0.000 0.496 160 I N -1.471 119.097 120.570 -0.004 0.000 2.707 160 I HA 0.830 5.000 4.170 -0.000 0.000 0.309 160 I C -0.271 175.823 176.117 -0.037 0.000 1.001 160 I CA -1.351 59.932 61.300 -0.028 0.000 1.129 160 I CB 1.695 39.677 38.000 -0.031 0.000 1.308 160 I HN -0.125 nan 8.210 nan 0.000 0.466 161 K N 3.426 123.781 120.400 -0.075 0.000 2.207 161 K HA 0.685 5.004 4.320 -0.000 0.000 0.255 161 K C -1.327 175.184 176.600 -0.148 0.000 0.941 161 K CA -0.882 55.353 56.287 -0.087 0.000 0.825 161 K CB 2.796 35.251 32.500 -0.076 0.000 1.119 161 K HN 0.445 nan 8.250 nan 0.000 0.430 162 V N 2.978 122.797 119.914 -0.158 0.000 2.444 162 V HA 0.374 4.494 4.120 -0.000 0.000 0.294 162 V C -0.567 175.389 176.094 -0.231 0.000 1.022 162 V CA -0.847 61.318 62.300 -0.224 0.000 0.850 162 V CB 1.661 33.388 31.823 -0.159 0.000 0.992 162 V HN 0.485 nan 8.190 nan 0.000 0.426 163 V N 6.115 125.878 119.914 -0.251 0.000 2.789 163 V HA 0.630 4.750 4.120 -0.000 0.000 0.311 163 V C -0.652 175.210 176.094 -0.386 0.000 1.073 163 V CA -0.502 61.670 62.300 -0.213 0.000 0.921 163 V CB 2.384 34.190 31.823 -0.029 0.000 1.009 163 V HN 0.740 nan 8.190 nan 0.000 0.426 164 I N 5.507 125.843 120.570 -0.390 0.000 2.563 164 I HA 0.397 4.567 4.170 -0.000 0.000 0.285 164 I C -2.774 173.145 176.117 -0.330 0.000 1.123 164 I CA -1.324 59.653 61.300 -0.539 0.000 1.059 164 I CB 2.887 40.524 38.000 -0.605 0.000 1.229 164 I HN 0.452 nan 8.210 nan 0.000 0.442 165 P HA 0.417 nan 4.420 nan 0.000 0.284 165 P C -0.527 176.740 177.300 -0.055 0.000 1.287 165 P CA -0.619 62.419 63.100 -0.103 0.000 0.824 165 P CB 1.588 33.276 31.700 -0.021 0.000 1.180 166 R N -0.936 119.591 120.500 0.045 0.000 2.476 166 R HA 0.381 4.721 4.340 -0.000 0.000 0.276 166 R C 0.094 176.541 176.300 0.246 0.000 0.941 166 R CA -0.237 55.925 56.100 0.103 0.000 1.088 166 R CB 0.068 30.363 30.300 -0.009 0.000 1.216 166 R HN 0.538 nan 8.270 nan 0.000 0.533 167 S N -1.470 114.342 115.700 0.186 0.000 2.615 167 S HA 0.348 4.818 4.470 -0.000 0.000 0.268 167 S C -2.674 172.029 174.600 0.172 0.000 1.146 167 S CA -1.173 57.145 58.200 0.195 0.000 0.818 167 S CB 2.129 65.470 63.200 0.235 0.000 1.111 167 S HN -0.220 nan 8.310 nan 0.000 0.465 168 P HA -0.005 nan 4.420 nan 0.000 0.215 168 P C 1.244 178.652 177.300 0.178 0.000 1.153 168 P CA 0.993 64.178 63.100 0.142 0.000 0.853 168 P CB -0.107 31.660 31.700 0.110 0.000 0.788 169 F N 0.411 120.428 119.950 0.112 0.000 2.146 169 F HA -0.175 4.351 4.527 -0.000 0.000 0.298 169 F C 2.158 178.075 175.800 0.195 0.000 1.096 169 F CA 1.522 59.617 58.000 0.160 0.000 1.275 169 F CB -0.635 38.431 39.000 0.110 0.000 1.008 169 F HN -0.177 nan 8.300 nan 0.000 0.480 170 Q N 0.549 120.559 119.800 0.349 0.000 2.119 170 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 170 Q C 2.535 178.593 176.000 0.096 0.000 0.972 170 Q CA 1.399 57.337 55.803 0.226 0.000 0.847 170 Q CB -0.997 27.878 28.738 0.229 0.000 0.903 170 Q HN 0.548 nan 8.270 nan 0.000 0.433 171 A N 1.727 124.622 122.820 0.125 0.000 1.877 171 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 171 A C 2.153 179.752 177.584 0.025 0.000 1.186 171 A CA 1.979 54.136 52.037 0.201 0.000 0.620 171 A CB -0.505 18.619 19.000 0.207 0.000 0.822 171 A HN 0.335 nan 8.150 nan 0.000 0.443 172 K N -0.693 119.637 120.400 -0.117 0.000 2.097 172 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 172 K C 1.933 178.186 176.600 -0.578 0.000 1.049 172 K CA 1.518 57.616 56.287 -0.316 0.000 0.933 172 K CB -0.513 31.829 32.500 -0.263 0.000 0.717 172 K HN 0.358 nan 8.250 nan 0.000 0.442 173 G N 0.949 109.354 108.800 -0.659 0.000 2.408 173 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.215 173 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.215 173 G C 1.455 176.121 174.900 -0.390 0.000 1.156 173 G CA 0.345 44.978 45.100 -0.778 0.000 0.793 173 G HN 0.194 nan 8.290 nan 0.000 0.535 174 L N -0.251 120.851 121.223 -0.200 0.000 2.109 174 L HA 0.065 4.405 4.340 -0.000 0.000 0.207 174 L C 2.604 179.313 176.870 -0.269 0.000 1.086 174 L CA 0.301 55.092 54.840 -0.082 0.000 0.760 174 L CB -0.319 41.839 42.059 0.164 0.000 0.910 174 L HN 0.213 nan 8.230 nan 0.000 0.437 175 L N -0.194 120.683 121.223 -0.576 0.000 2.093 175 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 175 L C 2.253 178.779 176.870 -0.573 0.000 1.085 175 L CA 1.639 55.876 54.840 -1.006 0.000 0.755 175 L CB -0.357 40.979 42.059 -1.205 0.000 0.904 175 L HN 0.102 nan 8.230 nan 0.000 0.435 176 L N -1.198 119.742 121.223 -0.471 0.000 2.046 176 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 176 L C 2.465 179.156 176.870 -0.299 0.000 1.077 176 L CA 1.435 56.046 54.840 -0.382 0.000 0.747 176 L CB -0.653 41.148 42.059 -0.430 0.000 0.896 176 L HN 0.226 nan 8.230 nan 0.000 0.432 177 S N -1.167 114.370 115.700 -0.272 0.000 2.399 177 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 177 S C 2.079 176.574 174.600 -0.176 0.000 1.022 177 S CA 1.340 59.428 58.200 -0.188 0.000 0.983 177 S CB -0.457 62.660 63.200 -0.138 0.000 0.803 177 S HN 0.459 nan 8.310 nan 0.000 0.480 178 C N 1.112 120.279 119.300 -0.222 0.000 2.466 178 C HA 0.134 4.594 4.460 -0.000 0.000 0.278 178 C C 2.447 177.319 174.990 -0.197 0.000 1.288 178 C CA 0.005 58.907 59.018 -0.193 0.000 1.722 178 C CB -1.230 26.373 27.740 -0.228 0.000 2.017 178 C HN 0.555 nan 8.230 nan 0.000 0.488 179 I N 0.953 121.378 120.570 -0.242 0.000 2.163 179 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 179 I C 2.331 178.354 176.117 -0.158 0.000 1.085 179 I CA 1.799 62.975 61.300 -0.208 0.000 1.347 179 I CB -0.454 37.404 38.000 -0.236 0.000 1.044 179 I HN 0.456 nan 8.210 nan 0.000 0.408 180 E N -0.093 120.015 120.200 -0.154 0.000 2.371 180 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 180 E C 0.451 176.993 176.600 -0.097 0.000 1.012 180 E CA 0.028 56.356 56.400 -0.119 0.000 0.860 180 E CB -0.018 29.610 29.700 -0.119 0.000 0.811 180 E HN 0.377 nan 8.360 nan 0.000 0.502 181 D N 0.888 121.228 120.400 -0.101 0.000 2.399 181 D HA -0.025 4.615 4.640 -0.000 0.000 0.241 181 D C 0.096 176.355 176.300 -0.069 0.000 1.133 181 D CA 0.036 53.989 54.000 -0.078 0.000 0.890 181 D CB 0.696 41.447 40.800 -0.081 0.000 1.201 181 D HN -0.274 nan 8.370 nan 0.000 0.432 182 K N 3.030 123.400 120.400 -0.051 0.000 3.173 182 K HA 0.256 4.576 4.320 -0.000 0.000 0.255 182 K C -0.591 175.990 176.600 -0.033 0.000 1.235 182 K CA -0.298 55.964 56.287 -0.042 0.000 1.250 182 K CB -0.655 31.826 32.500 -0.031 0.000 1.382 182 K HN 0.348 nan 8.250 nan 0.000 0.421 183 N N 1.250 119.924 118.700 -0.044 0.000 2.331 183 N HA 0.265 5.005 4.740 -0.000 0.000 0.280 183 N C -3.026 172.449 175.510 -0.059 0.000 1.155 183 N CA -1.450 51.579 53.050 -0.036 0.000 0.822 183 N CB 2.750 41.219 38.487 -0.031 0.000 1.619 183 N HN -0.080 nan 8.380 nan 0.000 0.476 184 P HA 0.124 nan 4.420 nan 0.000 0.266 184 P C -0.487 176.748 177.300 -0.108 0.000 1.215 184 P CA 0.050 63.100 63.100 -0.082 0.000 0.763 184 P CB 0.101 31.761 31.700 -0.066 0.000 0.806 185 C N 5.202 124.420 119.300 -0.137 0.000 2.417 185 C HA 0.530 4.990 4.460 -0.000 0.000 0.324 185 C C 0.731 175.577 174.990 -0.239 0.000 1.240 185 C CA -0.585 58.333 59.018 -0.168 0.000 1.632 185 C CB 0.653 28.308 27.740 -0.141 0.000 2.241 185 C HN 0.485 nan 8.230 nan 0.000 0.499 186 I N 2.764 123.130 120.570 -0.341 0.000 2.321 186 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 186 I C -0.575 175.252 176.117 -0.484 0.000 0.998 186 I CA -0.086 60.888 61.300 -0.544 0.000 1.227 186 I CB 0.722 38.178 38.000 -0.907 0.000 1.368 186 I HN 0.530 nan 8.210 nan 0.000 0.466 187 F N 7.591 127.214 119.950 -0.545 0.000 2.388 187 F HA 0.500 5.027 4.527 -0.000 0.000 0.358 187 F C -0.935 174.628 175.800 -0.395 0.000 1.122 187 F CA -0.643 57.107 58.000 -0.417 0.000 1.056 187 F CB 0.594 39.430 39.000 -0.274 0.000 1.155 187 F HN 0.151 nan 8.300 nan 0.000 0.461 188 F N 4.142 123.696 119.950 -0.659 0.000 2.405 188 F HA 0.343 4.870 4.527 -0.000 0.000 0.355 188 F C 0.105 175.457 175.800 -0.748 0.000 1.121 188 F CA -0.921 56.717 58.000 -0.603 0.000 1.112 188 F CB 1.109 39.615 39.000 -0.823 0.000 1.126 188 F HN 0.408 nan 8.300 nan 0.000 0.481 189 E N 5.383 125.456 120.200 -0.212 0.000 2.081 189 E HA 0.272 4.622 4.350 -0.000 0.000 0.276 189 E C -2.439 173.980 176.600 -0.301 0.000 0.950 189 E CA -2.146 54.076 56.400 -0.297 0.000 0.776 189 E CB 1.068 30.726 29.700 -0.071 0.000 1.094 189 E HN 0.221 nan 8.360 nan 0.000 0.402 190 P HA -0.099 nan 4.420 nan 0.000 0.259 190 P C 0.191 177.240 177.300 -0.418 0.000 1.211 190 P CA 0.299 63.376 63.100 -0.037 0.000 0.810 190 P CB 0.302 32.050 31.700 0.080 0.000 0.815 191 K N 4.278 124.372 120.400 -0.509 0.000 2.217 191 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 191 K C 1.570 177.930 176.600 -0.400 0.000 1.051 191 K CA 0.907 56.685 56.287 -0.848 0.000 0.952 191 K CB -0.457 31.576 32.500 -0.777 0.000 0.736 191 K HN 0.309 nan 8.250 nan 0.000 0.453 192 I N 1.329 121.773 120.570 -0.210 0.000 2.916 192 I HA -0.122 4.048 4.170 -0.000 0.000 0.267 192 I C 1.333 177.432 176.117 -0.031 0.000 1.263 192 I CA 0.731 61.988 61.300 -0.072 0.000 1.471 192 I CB 0.186 38.151 38.000 -0.057 0.000 1.089 192 I HN 0.226 nan 8.210 nan 0.000 0.468 193 L N -1.034 120.139 121.223 -0.083 0.000 2.567 193 L HA -0.046 4.294 4.340 -0.000 0.000 0.225 193 L C 1.972 178.894 176.870 0.086 0.000 1.119 193 L CA -0.108 54.723 54.840 -0.015 0.000 0.871 193 L CB -0.493 41.550 42.059 -0.025 0.000 1.036 193 L HN 0.149 nan 8.230 nan 0.000 0.459 194 Y N 1.201 121.538 120.300 0.062 0.000 2.139 194 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 194 Y C 2.165 178.216 175.900 0.252 0.000 1.179 194 Y CA 1.299 59.494 58.100 0.159 0.000 1.161 194 Y CB -0.176 38.370 38.460 0.143 0.000 0.970 194 Y HN 0.095 nan 8.280 nan 0.000 0.511 195 R N -0.899 119.822 120.500 0.367 0.000 2.613 195 R HA 0.458 4.798 4.340 -0.000 0.000 0.361 195 R C 0.601 176.995 176.300 0.157 0.000 1.072 195 R CA 0.254 56.524 56.100 0.283 0.000 1.089 195 R CB 0.376 30.850 30.300 0.290 0.000 1.343 195 R HN 0.096 nan 8.270 nan 0.000 0.571 196 A N 1.339 124.226 122.820 0.112 0.000 2.372 196 A HA 0.631 4.950 4.320 -0.000 0.000 0.271 196 A C 0.391 177.994 177.584 0.031 0.000 1.470 196 A CA -0.186 51.882 52.037 0.052 0.000 0.827 196 A CB -0.128 18.878 19.000 0.010 0.000 1.405 196 A HN 0.306 nan 8.150 nan 0.000 0.536 197 A N -1.419 121.401 122.820 -0.001 0.000 2.555 197 A HA 0.480 4.800 4.320 -0.000 0.000 0.233 197 A C 0.618 178.204 177.584 0.003 0.000 1.060 197 A CA 0.437 52.472 52.037 -0.004 0.000 0.759 197 A CB -0.714 18.271 19.000 -0.024 0.000 0.995 197 A HN 2.007 nan 8.150 nan 0.000 0.506 198 A N 1.608 124.431 122.820 0.005 0.000 2.282 198 A HA 0.691 5.010 4.320 -0.000 0.000 0.319 198 A C 0.126 177.721 177.584 0.018 0.000 1.121 198 A CA -0.019 52.021 52.037 0.005 0.000 0.836 198 A CB 0.446 19.442 19.000 -0.007 0.000 1.146 198 A HN 1.051 nan 8.150 nan 0.000 0.494 199 E N 0.398 120.620 120.200 0.037 0.000 2.456 199 E HA 0.469 4.819 4.350 -0.000 0.000 0.276 199 E C -1.244 175.395 176.600 0.065 0.000 0.981 199 E CA -0.986 55.442 56.400 0.048 0.000 0.814 199 E CB 0.792 30.531 29.700 0.066 0.000 1.382 199 E HN 0.422 nan 8.360 nan 0.000 0.459 200 E N 0.619 120.855 120.200 0.061 0.000 2.344 200 E HA 0.265 4.615 4.350 -0.000 0.000 0.270 200 E C -0.728 175.964 176.600 0.154 0.000 1.021 200 E CA -0.143 56.300 56.400 0.073 0.000 0.887 200 E CB 1.601 31.326 29.700 0.041 0.000 0.997 200 E HN 0.305 nan 8.360 nan 0.000 0.429 201 V N 5.483 125.483 119.914 0.142 0.000 2.686 201 V HA 0.252 4.371 4.120 -0.000 0.000 0.306 201 V C -2.367 173.795 176.094 0.113 0.000 1.065 201 V CA -2.164 60.247 62.300 0.185 0.000 0.894 201 V CB 2.155 34.063 31.823 0.142 0.000 1.004 201 V HN 0.492 nan 8.190 nan 0.000 0.424 202 P HA 0.201 nan 4.420 nan 0.000 0.268 202 P C 0.693 178.053 177.300 0.100 0.000 1.205 202 P CA -0.115 63.014 63.100 0.048 0.000 0.771 202 P CB 0.639 32.283 31.700 -0.093 0.000 0.858 203 I N 0.100 120.715 120.570 0.075 0.000 2.353 203 I HA -0.022 4.148 4.170 -0.000 0.000 0.248 203 I C 1.219 177.374 176.117 0.063 0.000 1.119 203 I CA 1.461 62.797 61.300 0.060 0.000 1.417 203 I CB -1.020 37.007 38.000 0.045 0.000 1.078 203 I HN 0.366 nan 8.210 nan 0.000 0.421 204 E N 1.152 121.400 120.200 0.080 0.000 2.280 204 E HA 0.342 4.692 4.350 -0.000 0.000 0.261 204 E C -2.173 174.479 176.600 0.088 0.000 1.088 204 E CA -2.422 54.019 56.400 0.068 0.000 0.915 204 E CB 0.176 29.918 29.700 0.070 0.000 1.141 204 E HN -0.027 nan 8.360 nan 0.000 0.433 205 P HA 0.116 nan 4.420 nan 0.000 0.271 205 P C -0.950 176.331 177.300 -0.031 0.000 1.218 205 P CA 0.239 63.295 63.100 -0.074 0.000 0.780 205 P CB 0.085 31.725 31.700 -0.100 0.000 0.901 206 Y N -1.214 118.908 120.300 -0.297 0.000 2.656 206 Y HA 0.630 5.180 4.550 -0.000 0.000 0.334 206 Y C -1.503 174.177 175.900 -0.367 0.000 1.179 206 Y CA -1.370 56.473 58.100 -0.428 0.000 1.050 206 Y CB 0.735 38.637 38.460 -0.929 0.000 1.308 206 Y HN 0.158 nan 8.280 nan 0.000 0.456 207 N N 1.121 119.673 118.700 -0.246 0.000 2.269 207 N HA 0.688 5.428 4.740 -0.000 0.000 0.304 207 N C -1.656 173.803 175.510 -0.085 0.000 1.072 207 N CA -0.585 52.328 53.050 -0.228 0.000 0.802 207 N CB 2.397 40.804 38.487 -0.132 0.000 1.348 207 N HN 0.679 nan 8.380 nan 0.000 0.484 208 I N 2.308 122.818 120.570 -0.101 0.000 2.404 208 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 208 I C -2.088 174.030 176.117 0.002 0.000 0.992 208 I CA -2.248 59.063 61.300 0.018 0.000 1.149 208 I CB 2.030 40.060 38.000 0.051 0.000 1.315 208 I HN 0.287 nan 8.210 nan 0.000 0.446 209 P HA 0.151 nan 4.420 nan 0.000 0.271 209 P C -0.615 176.691 177.300 0.010 0.000 1.216 209 P CA -0.082 63.027 63.100 0.014 0.000 0.776 209 P CB 0.686 32.404 31.700 0.030 0.000 0.881 210 L N 1.354 122.572 121.223 -0.007 0.000 2.466 210 L HA 0.112 4.452 4.340 -0.000 0.000 0.257 210 L C 1.105 177.977 176.870 0.003 0.000 1.189 210 L CA -0.338 54.498 54.840 -0.008 0.000 0.813 210 L CB -0.233 41.811 42.059 -0.026 0.000 1.118 210 L HN 0.500 nan 8.230 nan 0.000 0.471 211 S N 0.588 116.292 115.700 0.008 0.000 3.581 211 S HA -0.162 4.307 4.470 -0.000 0.000 0.354 211 S C -0.260 174.357 174.600 0.029 0.000 1.059 211 S CA 0.584 58.796 58.200 0.022 0.000 1.060 211 S CB -1.207 61.995 63.200 0.003 0.000 0.908 211 S HN 0.615 nan 8.310 nan 0.000 0.475 212 Q N -0.489 119.337 119.800 0.043 0.000 2.275 212 Q HA 0.673 5.013 4.340 -0.000 0.000 0.266 212 Q C -0.069 175.975 176.000 0.074 0.000 1.002 212 Q CA -0.051 55.783 55.803 0.052 0.000 0.761 212 Q CB 2.147 30.913 28.738 0.046 0.000 1.255 212 Q HN 0.448 nan 8.270 nan 0.000 0.446 213 A N 2.224 125.100 122.820 0.093 0.000 2.296 213 A HA 0.468 4.787 4.320 -0.000 0.000 0.264 213 A C -0.189 177.451 177.584 0.093 0.000 1.097 213 A CA -0.152 51.953 52.037 0.112 0.000 0.811 213 A CB 0.669 19.757 19.000 0.147 0.000 1.072 213 A HN 0.699 nan 8.150 nan 0.000 0.495 214 E N 0.347 120.603 120.200 0.093 0.000 2.246 214 E HA 0.483 4.832 4.350 -0.000 0.000 0.266 214 E C -1.683 174.959 176.600 0.069 0.000 0.880 214 E CA -0.651 55.797 56.400 0.079 0.000 0.762 214 E CB 1.671 31.421 29.700 0.083 0.000 1.180 214 E HN 0.366 nan 8.360 nan 0.000 0.416 215 V N 7.346 127.295 119.914 0.057 0.000 2.387 215 V HA 0.065 4.185 4.120 -0.000 0.000 0.260 215 V C 1.357 177.471 176.094 0.034 0.000 1.054 215 V CA 0.106 62.433 62.300 0.046 0.000 0.967 215 V CB 0.049 31.895 31.823 0.040 0.000 1.036 215 V HN 0.712 nan 8.190 nan 0.000 0.481 216 I N 1.272 121.859 120.570 0.029 0.000 3.427 216 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 216 I C 0.735 176.859 176.117 0.011 0.000 1.249 216 I CA 0.635 61.946 61.300 0.018 0.000 1.421 216 I CB 0.309 38.317 38.000 0.013 0.000 1.086 216 I HN 0.608 nan 8.210 nan 0.000 0.448 217 Q N 2.106 121.913 119.800 0.012 0.000 2.268 217 Q HA 0.348 4.688 4.340 -0.000 0.000 0.266 217 Q C -1.195 174.811 176.000 0.011 0.000 1.006 217 Q CA -0.512 55.296 55.803 0.008 0.000 0.824 217 Q CB 2.362 31.103 28.738 0.005 0.000 1.306 217 Q HN 0.314 nan 8.270 nan 0.000 0.424 218 E N 0.991 121.197 120.200 0.010 0.000 2.343 218 E HA 0.630 4.979 4.350 -0.000 0.000 0.269 218 E C -0.296 176.309 176.600 0.009 0.000 1.047 218 E CA -0.047 56.360 56.400 0.011 0.000 0.874 218 E CB 1.394 31.100 29.700 0.009 0.000 1.033 218 E HN 0.727 nan 8.360 nan 0.000 0.409 219 G N -0.380 108.426 108.800 0.010 0.000 2.600 219 G HA2 0.295 4.254 3.960 -0.000 0.000 0.293 219 G HA3 0.295 4.254 3.960 -0.000 0.000 0.293 219 G C -0.239 174.666 174.900 0.008 0.000 1.408 219 G CA -0.173 44.932 45.100 0.008 0.000 0.782 219 G HN 0.459 nan 8.290 nan 0.000 0.482 220 S N -1.936 113.768 115.700 0.006 0.000 2.649 220 S HA 0.239 4.709 4.470 -0.000 0.000 0.246 220 S C 0.244 174.846 174.600 0.003 0.000 1.057 220 S CA 0.465 58.668 58.200 0.005 0.000 1.051 220 S CB 0.752 63.955 63.200 0.005 0.000 1.018 220 S HN 0.334 nan 8.310 nan 0.000 0.569 221 D N 1.004 121.405 120.400 0.002 0.000 2.431 221 D HA 0.358 4.998 4.640 -0.000 0.000 0.227 221 D C 0.135 176.431 176.300 -0.006 0.000 1.030 221 D CA 0.552 54.551 54.000 -0.002 0.000 0.897 221 D CB 1.551 42.351 40.800 0.000 0.000 1.058 221 D HN 0.319 nan 8.370 nan 0.000 0.500 222 V N 0.383 120.294 119.914 -0.005 0.000 3.077 222 V HA 0.338 4.458 4.120 -0.000 0.000 0.299 222 V C -1.464 174.628 176.094 -0.003 0.000 1.276 222 V CA -0.423 61.871 62.300 -0.010 0.000 0.993 222 V CB 2.289 34.101 31.823 -0.018 0.000 1.076 222 V HN -0.075 nan 8.190 nan 0.000 0.434 223 T N 7.356 121.910 114.554 -0.001 0.000 2.795 223 T HA 0.669 5.019 4.350 -0.000 0.000 0.282 223 T C -0.522 174.181 174.700 0.005 0.000 0.980 223 T CA -0.185 61.922 62.100 0.011 0.000 1.012 223 T CB 0.724 69.607 68.868 0.024 0.000 0.936 223 T HN 0.558 nan 8.240 nan 0.000 0.457 224 L N 3.215 124.443 121.223 0.009 0.000 2.341 224 L HA 0.780 5.120 4.340 -0.000 0.000 0.278 224 L C -0.701 176.182 176.870 0.022 0.000 1.005 224 L CA -1.176 53.663 54.840 -0.001 0.000 0.818 224 L CB 1.725 43.773 42.059 -0.018 0.000 1.259 224 L HN 0.295 nan 8.230 nan 0.000 0.418 225 V N 1.811 121.742 119.914 0.028 0.000 2.656 225 V HA 0.958 5.078 4.120 -0.000 0.000 0.307 225 V C -0.054 176.063 176.094 0.038 0.000 1.051 225 V CA -0.304 62.051 62.300 0.092 0.000 0.893 225 V CB 1.597 33.521 31.823 0.168 0.000 0.999 225 V HN 0.997 nan 8.190 nan 0.000 0.426 226 A N 3.632 126.501 122.820 0.082 0.000 2.493 226 A HA 1.014 5.334 4.320 -0.000 0.000 0.300 226 A C -2.218 175.490 177.584 0.207 0.000 1.152 226 A CA -0.559 51.413 52.037 -0.108 0.000 0.643 226 A CB 1.570 20.445 19.000 -0.210 0.000 1.316 226 A HN 1.457 nan 8.150 nan 0.000 0.469 227 W N -2.123 119.210 121.300 0.056 0.000 3.074 227 W HA 0.661 5.321 4.660 -0.000 0.000 0.332 227 W C 0.451 176.986 176.519 0.026 0.000 1.253 227 W CA -0.418 56.930 57.345 0.005 0.000 1.180 227 W CB 0.223 29.671 29.460 -0.021 0.000 1.445 227 W HN 2.354 nan 8.180 nan 0.000 0.573 228 G N 0.825 109.714 108.800 0.148 0.000 2.582 228 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.288 228 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.288 228 G C 0.725 175.707 174.900 0.138 0.000 1.247 228 G CA 1.310 46.460 45.100 0.084 0.000 0.972 228 G HN 1.117 nan 8.290 nan 0.000 0.557 229 T N 0.391 115.101 114.554 0.260 0.000 2.803 229 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 229 T C 2.242 177.037 174.700 0.159 0.000 1.052 229 T CA 2.277 64.537 62.100 0.268 0.000 1.136 229 T CB -0.180 68.799 68.868 0.185 0.000 0.864 229 T HN 0.620 nan 8.240 nan 0.000 0.467 230 Q N 0.721 120.554 119.800 0.055 0.000 2.437 230 Q HA 0.006 4.346 4.340 -0.000 0.000 0.210 230 Q C 2.007 177.946 176.000 -0.102 0.000 0.972 230 Q CA 0.544 56.316 55.803 -0.052 0.000 0.903 230 Q CB -0.533 28.115 28.738 -0.149 0.000 0.967 230 Q HN 0.379 nan 8.270 nan 0.000 0.486 231 V N 0.426 120.252 119.914 -0.147 0.000 2.407 231 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 231 V C 1.931 177.859 176.094 -0.276 0.000 1.055 231 V CA 2.050 64.210 62.300 -0.235 0.000 1.049 231 V CB -0.709 30.929 31.823 -0.308 0.000 0.662 231 V HN 0.547 nan 8.190 nan 0.000 0.455 232 H N -0.694 118.372 119.070 -0.006 0.000 2.428 232 H HA -0.029 4.527 4.556 -0.000 0.000 0.296 232 H C 2.422 177.725 175.328 -0.042 0.000 1.062 232 H CA 1.577 57.614 56.048 -0.017 0.000 1.350 232 H CB -0.370 29.387 29.762 -0.009 0.000 1.403 232 H HN 0.340 nan 8.280 nan 0.000 0.533 233 V N 2.360 122.295 119.914 0.036 0.000 2.255 233 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 233 V C 2.725 178.781 176.094 -0.065 0.000 1.051 233 V CA 2.161 64.441 62.300 -0.034 0.000 1.018 233 V CB -0.677 31.113 31.823 -0.054 0.000 0.641 233 V HN 0.417 nan 8.190 nan 0.000 0.445 234 I N -1.880 118.648 120.570 -0.070 0.000 2.676 234 I HA -0.091 4.079 4.170 -0.000 0.000 0.259 234 I C 2.487 178.576 176.117 -0.048 0.000 1.194 234 I CA 1.289 62.550 61.300 -0.065 0.000 1.473 234 I CB -0.588 37.371 38.000 -0.068 0.000 1.096 234 I HN 0.064 nan 8.210 nan 0.000 0.443 235 R N 1.086 121.562 120.500 -0.041 0.000 2.096 235 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 235 R C 2.222 178.503 176.300 -0.031 0.000 1.127 235 R CA 1.771 57.857 56.100 -0.024 0.000 0.968 235 R CB -0.283 30.017 30.300 0.000 0.000 0.861 235 R HN 0.401 nan 8.270 nan 0.000 0.440 236 E N 0.519 120.690 120.200 -0.048 0.000 2.152 236 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 236 E C 1.722 178.253 176.600 -0.114 0.000 0.983 236 E CA 0.777 57.125 56.400 -0.087 0.000 0.818 236 E CB 0.084 29.715 29.700 -0.116 0.000 0.758 236 E HN 0.021 nan 8.360 nan 0.000 0.467 237 V N 0.693 120.552 119.914 -0.092 0.000 2.453 237 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 237 V C 2.334 178.425 176.094 -0.004 0.000 1.048 237 V CA 1.542 63.810 62.300 -0.053 0.000 1.049 237 V CB -0.801 31.004 31.823 -0.030 0.000 0.672 237 V HN 0.432 nan 8.190 nan 0.000 0.457 238 A N -0.593 122.218 122.820 -0.015 0.000 1.902 238 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 238 A C 2.559 180.142 177.584 -0.002 0.000 1.181 238 A CA 2.263 54.300 52.037 -0.001 0.000 0.623 238 A CB -0.728 18.268 19.000 -0.007 0.000 0.818 238 A HN 0.479 nan 8.150 nan 0.000 0.443 239 S N -0.802 114.884 115.700 -0.024 0.000 2.345 239 S HA -0.180 4.290 4.470 -0.000 0.000 0.220 239 S C 2.132 176.709 174.600 -0.038 0.000 1.031 239 S CA 1.796 59.977 58.200 -0.031 0.000 0.996 239 S CB -0.444 62.727 63.200 -0.048 0.000 0.882 239 S HN 0.523 nan 8.310 nan 0.000 0.445 240 M N 1.159 120.712 119.600 -0.079 0.000 2.082 240 M HA -0.161 4.319 4.480 -0.000 0.000 0.258 240 M C 2.461 178.774 176.300 0.023 0.000 1.069 240 M CA 1.913 57.137 55.300 -0.127 0.000 1.102 240 M CB -0.636 31.778 32.600 -0.311 0.000 1.336 240 M HN 0.497 nan 8.290 nan 0.000 0.404 241 A N 0.050 122.946 122.820 0.128 0.000 1.902 241 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 241 A C 2.203 179.848 177.584 0.102 0.000 1.181 241 A CA 1.922 54.073 52.037 0.190 0.000 0.623 241 A CB -0.700 18.377 19.000 0.128 0.000 0.818 241 A HN 0.466 nan 8.150 nan 0.000 0.443 242 K N -0.417 120.015 120.400 0.053 0.000 2.025 242 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 242 K C 1.919 178.539 176.600 0.033 0.000 1.049 242 K CA 1.505 57.812 56.287 0.034 0.000 0.933 242 K CB -0.206 32.304 32.500 0.017 0.000 0.714 242 K HN 0.518 nan 8.250 nan 0.000 0.438 243 E N 0.681 120.895 120.200 0.023 0.000 2.031 243 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 243 E C 1.995 178.617 176.600 0.035 0.000 0.994 243 E CA 1.450 57.860 56.400 0.016 0.000 0.800 243 E CB 0.089 29.784 29.700 -0.008 0.000 0.752 243 E HN 0.336 nan 8.360 nan 0.000 0.447 244 K N -0.168 120.269 120.400 0.060 0.000 2.262 244 K HA 0.084 4.404 4.320 -0.000 0.000 0.200 244 K C 1.784 178.456 176.600 0.119 0.000 1.049 244 K CA 0.465 56.810 56.287 0.096 0.000 0.979 244 K CB 0.365 32.943 32.500 0.130 0.000 0.773 244 K HN 0.034 nan 8.250 nan 0.000 0.474 245 L N -0.808 120.486 121.223 0.118 0.000 2.966 245 L HA 0.296 4.636 4.340 -0.000 0.000 0.262 245 L C 0.611 177.513 176.870 0.053 0.000 1.165 245 L CA -0.250 54.643 54.840 0.088 0.000 0.978 245 L CB 0.956 43.069 42.059 0.090 0.000 1.337 245 L HN 0.216 nan 8.230 nan 0.000 0.563 246 G N 1.705 110.533 108.800 0.047 0.000 2.390 246 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.299 246 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.299 246 G C -0.040 174.876 174.900 0.027 0.000 1.002 246 G CA 0.314 45.432 45.100 0.031 0.000 0.979 246 G HN 0.144 nan 8.290 nan 0.000 0.513 247 V N 0.146 120.079 119.914 0.032 0.000 2.435 247 V HA 0.629 4.749 4.120 -0.000 0.000 0.290 247 V C 0.700 176.806 176.094 0.020 0.000 1.030 247 V CA 0.013 62.327 62.300 0.023 0.000 0.881 247 V CB 1.916 33.752 31.823 0.022 0.000 0.983 247 V HN 0.521 nan 8.190 nan 0.000 0.445 248 S N 4.815 120.523 115.700 0.013 0.000 2.399 248 S HA 0.311 4.781 4.470 -0.000 0.000 0.301 248 S C -0.254 174.351 174.600 0.008 0.000 1.093 248 S CA -0.522 57.684 58.200 0.010 0.000 1.077 248 S CB -0.241 62.964 63.200 0.008 0.000 0.980 248 S HN 0.808 nan 8.310 nan 0.000 0.494 249 C N 4.347 123.652 119.300 0.008 0.000 2.365 249 C HA 0.529 4.989 4.460 -0.000 0.000 0.351 249 C C 0.429 175.423 174.990 0.007 0.000 1.240 249 C CA -0.801 58.221 59.018 0.006 0.000 2.062 249 C CB 0.375 28.118 27.740 0.005 0.000 2.387 249 C HN 0.901 nan 8.230 nan 0.000 0.537 250 E N 1.464 121.669 120.200 0.008 0.000 2.134 250 E HA 0.533 4.883 4.350 -0.000 0.000 0.278 250 E C -1.274 175.336 176.600 0.016 0.000 0.959 250 E CA -0.221 56.187 56.400 0.014 0.000 0.783 250 E CB 0.837 30.548 29.700 0.018 0.000 1.095 250 E HN 0.527 nan 8.360 nan 0.000 0.399 251 V N 6.807 126.730 119.914 0.015 0.000 2.370 251 V HA 0.422 4.542 4.120 -0.000 0.000 0.283 251 V C -0.140 175.970 176.094 0.027 0.000 1.023 251 V CA -0.549 61.759 62.300 0.013 0.000 0.857 251 V CB 1.068 32.891 31.823 0.000 0.000 0.985 251 V HN 0.655 nan 8.190 nan 0.000 0.443 252 I N 3.537 124.133 120.570 0.043 0.000 2.498 252 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 252 I C -0.996 175.178 176.117 0.095 0.000 1.032 252 I CA -0.578 60.765 61.300 0.072 0.000 1.073 252 I CB 2.278 40.337 38.000 0.098 0.000 1.251 252 I HN 0.480 nan 8.210 nan 0.000 0.426 253 D N 5.346 125.803 120.400 0.095 0.000 2.317 253 D HA 0.183 4.823 4.640 -0.000 0.000 0.234 253 D C 0.380 176.779 176.300 0.165 0.000 1.112 253 D CA -0.379 53.692 54.000 0.119 0.000 0.840 253 D CB 1.732 42.574 40.800 0.071 0.000 1.078 253 D HN 0.437 nan 8.370 nan 0.000 0.486 254 L N 5.471 126.844 121.223 0.251 0.000 2.072 254 L HA 0.016 4.356 4.340 -0.000 0.000 0.205 254 L C 1.788 178.725 176.870 0.112 0.000 1.079 254 L CA 1.445 56.415 54.840 0.217 0.000 0.752 254 L CB -0.132 42.085 42.059 0.263 0.000 0.906 254 L HN 0.640 nan 8.230 nan 0.000 0.436 255 R N -2.643 117.903 120.500 0.077 0.000 1.373 255 R HA -0.202 4.138 4.340 -0.000 0.000 0.053 255 R C 0.328 176.571 176.300 -0.094 0.000 0.951 255 R CA 1.842 57.943 56.100 0.002 0.000 1.972 255 R CB -2.531 27.792 30.300 0.039 0.000 0.285 255 R HN 0.407 nan 8.270 nan 0.000 0.723 256 T N 1.936 116.448 114.554 -0.069 0.000 2.749 256 T HA 0.383 4.733 4.350 -0.000 0.000 0.287 256 T C 1.317 175.905 174.700 -0.186 0.000 0.970 256 T CA -0.520 61.514 62.100 -0.110 0.000 0.980 256 T CB 1.428 70.279 68.868 -0.028 0.000 0.924 256 T HN 0.123 nan 8.240 nan 0.000 0.456 257 I N 3.179 123.527 120.570 -0.370 0.000 2.193 257 I HA 0.120 4.289 4.170 -0.000 0.000 0.240 257 I C 1.026 176.869 176.117 -0.456 0.000 1.084 257 I CA 1.372 62.270 61.300 -0.670 0.000 1.365 257 I CB -0.389 37.108 38.000 -0.839 0.000 1.064 257 I HN 0.611 nan 8.210 nan 0.000 0.410 258 I N -2.338 118.107 120.570 -0.209 0.000 2.686 258 I HA 0.460 4.630 4.170 -0.000 0.000 0.295 258 I C -2.964 173.158 176.117 0.009 0.000 1.114 258 I CA -2.305 59.006 61.300 0.018 0.000 1.038 258 I CB 2.038 40.067 38.000 0.047 0.000 1.238 258 I HN -0.260 nan 8.210 nan 0.000 0.420 259 P HA 0.081 nan 4.420 nan 0.000 0.271 259 P C -0.962 176.428 177.300 0.151 0.000 1.220 259 P CA 0.045 63.207 63.100 0.104 0.000 0.768 259 P CB 0.220 31.938 31.700 0.031 0.000 0.848 260 W N 2.465 123.785 121.300 0.034 0.000 2.359 260 W HA 0.362 5.022 4.660 -0.000 0.000 0.344 260 W C -0.319 176.231 176.519 0.051 0.000 1.170 260 W CA -0.857 56.515 57.345 0.046 0.000 1.296 260 W CB 0.017 29.563 29.460 0.143 0.000 1.197 260 W HN 0.253 nan 8.180 nan 0.000 0.618 261 D N 1.898 122.385 120.400 0.146 0.000 2.608 261 D HA 0.108 4.747 4.640 -0.000 0.000 0.224 261 D C 1.383 177.591 176.300 -0.154 0.000 1.123 261 D CA -0.043 53.944 54.000 -0.021 0.000 1.030 261 D CB 0.247 41.099 40.800 0.086 0.000 1.093 261 D HN 0.172 nan 8.370 nan 0.000 0.497 262 V N 2.198 121.731 119.914 -0.634 0.000 2.380 262 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 262 V C 1.806 177.750 176.094 -0.251 0.000 1.063 262 V CA 1.639 63.471 62.300 -0.780 0.000 1.055 262 V CB -0.256 31.064 31.823 -0.838 0.000 0.657 262 V HN 0.381 nan 8.190 nan 0.000 0.455 263 D N -0.165 120.129 120.400 -0.178 0.000 2.097 263 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 263 D C 2.313 178.603 176.300 -0.016 0.000 0.989 263 D CA 1.885 55.838 54.000 -0.077 0.000 0.827 263 D CB -0.455 40.307 40.800 -0.064 0.000 0.966 263 D HN 0.375 nan 8.370 nan 0.000 0.456 264 T N 0.756 115.316 114.554 0.011 0.000 2.904 264 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 264 T C 1.788 176.535 174.700 0.077 0.000 1.059 264 T CA 0.348 62.476 62.100 0.047 0.000 1.137 264 T CB 0.131 69.037 68.868 0.064 0.000 0.879 264 T HN 0.069 nan 8.240 nan 0.000 0.467 265 I N 0.717 121.356 120.570 0.115 0.000 2.333 265 I HA -0.032 4.138 4.170 -0.000 0.000 0.246 265 I C 2.584 178.771 176.117 0.117 0.000 1.106 265 I CA 0.499 61.896 61.300 0.162 0.000 1.411 265 I CB -1.544 36.647 38.000 0.317 0.000 1.082 265 I HN 0.308 nan 8.210 nan 0.000 0.420 266 C N 0.935 120.287 119.300 0.087 0.000 2.440 266 C HA -0.134 4.325 4.460 -0.000 0.000 0.278 266 C C 2.866 177.881 174.990 0.042 0.000 1.295 266 C CA 0.587 59.641 59.018 0.060 0.000 1.738 266 C CB -0.816 26.945 27.740 0.034 0.000 1.987 266 C HN 0.484 nan 8.230 nan 0.000 0.492 267 K N 0.892 121.312 120.400 0.034 0.000 2.063 267 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 267 K C 2.322 178.940 176.600 0.030 0.000 1.048 267 K CA 1.783 58.086 56.287 0.027 0.000 0.928 267 K CB -0.321 32.192 32.500 0.022 0.000 0.713 267 K HN 0.420 nan 8.250 nan 0.000 0.442 268 S N -0.027 115.697 115.700 0.041 0.000 2.355 268 S HA -0.087 4.383 4.470 -0.000 0.000 0.222 268 S C 1.887 176.507 174.600 0.032 0.000 1.031 268 S CA 1.270 59.493 58.200 0.038 0.000 0.993 268 S CB -0.120 63.110 63.200 0.050 0.000 0.859 268 S HN 0.222 nan 8.310 nan 0.000 0.453 269 V N 1.857 121.795 119.914 0.040 0.000 2.515 269 V HA -0.089 4.031 4.120 -0.000 0.000 0.250 269 V C 2.163 178.268 176.094 0.018 0.000 1.058 269 V CA 1.462 63.779 62.300 0.029 0.000 1.064 269 V CB -0.642 31.204 31.823 0.038 0.000 0.675 269 V HN 0.487 nan 8.190 nan 0.000 0.461 270 I N -0.011 120.573 120.570 0.023 0.000 2.361 270 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 270 I C 2.540 178.663 176.117 0.010 0.000 1.133 270 I CA 1.710 63.020 61.300 0.016 0.000 1.413 270 I CB -0.248 37.763 38.000 0.019 0.000 1.073 270 I HN 0.276 nan 8.210 nan 0.000 0.424 271 K N 0.403 120.811 120.400 0.012 0.000 2.076 271 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 271 K C 2.062 178.665 176.600 0.005 0.000 1.051 271 K CA 1.891 58.184 56.287 0.009 0.000 0.949 271 K CB 0.012 32.519 32.500 0.012 0.000 0.726 271 K HN 0.378 nan 8.250 nan 0.000 0.443 272 T N -3.901 110.655 114.554 0.005 0.000 3.044 272 T HA 0.206 4.556 4.350 -0.000 0.000 0.255 272 T C 1.463 176.158 174.700 -0.009 0.000 1.073 272 T CA 0.646 62.745 62.100 -0.000 0.000 1.125 272 T CB 0.329 69.198 68.868 0.001 0.000 0.908 272 T HN 0.398 nan 8.240 nan 0.000 0.480 273 G N 1.573 110.366 108.800 -0.012 0.000 2.179 273 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.260 273 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.260 273 G C 0.132 175.009 174.900 -0.040 0.000 0.977 273 G CA 0.081 45.165 45.100 -0.026 0.000 0.641 273 G HN 0.751 nan 8.290 nan 0.000 0.533 274 R N -1.109 119.371 120.500 -0.032 0.000 2.626 274 R HA 0.714 5.054 4.340 -0.000 0.000 0.274 274 R C -1.657 174.623 176.300 -0.034 0.000 1.031 274 R CA -0.873 55.199 56.100 -0.047 0.000 0.898 274 R CB 2.096 32.369 30.300 -0.046 0.000 1.222 274 R HN 0.302 nan 8.270 nan 0.000 0.455 275 L N 2.891 124.087 121.223 -0.045 0.000 2.436 275 L HA 0.573 4.913 4.340 -0.000 0.000 0.268 275 L C -1.865 174.975 176.870 -0.050 0.000 0.974 275 L CA -0.583 54.239 54.840 -0.031 0.000 0.826 275 L CB 2.110 44.162 42.059 -0.011 0.000 1.291 275 L HN 0.655 nan 8.230 nan 0.000 0.406 276 L N 5.583 126.778 121.223 -0.046 0.000 2.356 276 L HA 0.695 5.035 4.340 -0.000 0.000 0.277 276 L C -1.296 175.535 176.870 -0.064 0.000 0.996 276 L CA -0.323 54.477 54.840 -0.066 0.000 0.822 276 L CB 1.461 43.477 42.059 -0.070 0.000 1.256 276 L HN 0.663 nan 8.230 nan 0.000 0.413 277 I N 3.442 123.958 120.570 -0.089 0.000 2.493 277 I HA 0.504 4.674 4.170 -0.000 0.000 0.298 277 I C -0.208 175.784 176.117 -0.207 0.000 0.998 277 I CA -0.337 60.904 61.300 -0.098 0.000 1.137 277 I CB 2.074 40.036 38.000 -0.063 0.000 1.310 277 I HN 0.487 nan 8.210 nan 0.000 0.445 278 S N 4.359 119.891 115.700 -0.281 0.000 2.575 278 S HA 0.579 5.049 4.470 -0.000 0.000 0.278 278 S C -1.228 173.075 174.600 -0.495 0.000 1.139 278 S CA -0.530 57.453 58.200 -0.363 0.000 0.954 278 S CB 0.681 63.731 63.200 -0.250 0.000 1.054 278 S HN 0.808 nan 8.310 nan 0.000 0.483 279 H N 1.389 120.227 119.070 -0.387 0.000 3.046 279 H HA 0.456 5.012 4.556 -0.000 0.000 0.361 279 H C -0.188 175.013 175.328 -0.211 0.000 1.235 279 H CA -0.783 55.010 56.048 -0.425 0.000 1.146 279 H CB 0.945 30.445 29.762 -0.437 0.000 1.859 279 H HN 0.514 nan 8.280 nan 0.000 0.548 280 E N 1.193 121.420 120.200 0.046 0.000 2.204 280 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 280 E C 0.946 177.654 176.600 0.180 0.000 0.989 280 E CA 0.775 57.214 56.400 0.065 0.000 0.824 280 E CB 0.175 29.856 29.700 -0.033 0.000 0.756 280 E HN 0.575 nan 8.360 nan 0.000 0.477 281 A N 2.507 125.418 122.820 0.152 0.000 2.448 281 A HA 0.153 4.473 4.320 -0.000 0.000 0.239 281 A C -2.254 175.473 177.584 0.239 0.000 1.080 281 A CA -1.123 50.978 52.037 0.107 0.000 0.779 281 A CB -0.171 18.738 19.000 -0.153 0.000 1.026 281 A HN -0.128 nan 8.150 nan 0.000 0.499 282 P HA 0.005 nan 4.420 nan 0.000 0.267 282 P C 1.000 178.399 177.300 0.165 0.000 1.201 282 P CA -0.247 62.949 63.100 0.160 0.000 0.775 282 P CB 0.400 32.186 31.700 0.142 0.000 0.854 283 L N 2.976 124.248 121.223 0.082 0.000 1.970 283 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 283 L C 0.634 177.544 176.870 0.067 0.000 1.071 283 L CA 2.118 56.989 54.840 0.052 0.000 0.751 283 L CB -1.374 40.681 42.059 -0.007 0.000 0.889 283 L HN 0.260 nan 8.230 nan 0.000 0.432 284 T N 0.910 115.489 114.554 0.041 0.000 2.784 284 T HA 0.385 4.735 4.350 -0.000 0.000 0.291 284 T C 0.938 175.636 174.700 -0.002 0.000 0.942 284 T CA 0.656 62.767 62.100 0.017 0.000 1.161 284 T CB -0.053 68.824 68.868 0.014 0.000 0.885 284 T HN 0.764 nan 8.240 nan 0.000 0.534 285 G N 3.197 111.992 108.800 -0.010 0.000 2.189 285 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.267 285 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.267 285 G C 0.586 175.473 174.900 -0.022 0.000 0.975 285 G CA -0.092 44.985 45.100 -0.039 0.000 0.644 285 G HN 1.132 nan 8.290 nan 0.000 0.537 286 G N -1.091 107.744 108.800 0.058 0.000 2.664 286 G HA2 0.391 4.351 3.960 -0.000 0.000 0.242 286 G HA3 0.391 4.351 3.960 -0.000 0.000 0.242 286 G C 0.654 175.705 174.900 0.252 0.000 1.225 286 G CA 0.241 45.434 45.100 0.156 0.000 0.849 286 G HN 0.479 nan 8.290 nan 0.000 0.581 287 F N 1.662 121.699 119.950 0.146 0.000 2.451 287 F HA 0.052 4.579 4.527 -0.000 0.000 0.299 287 F C 2.550 178.455 175.800 0.175 0.000 1.101 287 F CA 1.068 59.123 58.000 0.092 0.000 1.436 287 F CB 0.014 38.983 39.000 -0.051 0.000 1.074 287 F HN 0.405 nan 8.300 nan 0.000 0.553 288 A N -0.955 122.107 122.820 0.402 0.000 2.019 288 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 288 A C 2.379 179.895 177.584 -0.114 0.000 1.164 288 A CA 1.755 53.846 52.037 0.089 0.000 0.644 288 A CB -0.974 17.993 19.000 -0.055 0.000 0.805 288 A HN 0.354 nan 8.150 nan 0.000 0.449 289 S N -0.354 115.294 115.700 -0.086 0.000 2.382 289 S HA -0.161 4.308 4.470 -0.000 0.000 0.228 289 S C 1.942 176.425 174.600 -0.196 0.000 1.027 289 S CA 1.577 59.709 58.200 -0.113 0.000 0.991 289 S CB -0.218 62.946 63.200 -0.060 0.000 0.823 289 S HN 0.727 nan 8.310 nan 0.000 0.469 290 E N 1.585 121.558 120.200 -0.378 0.000 2.047 290 E HA -0.034 4.315 4.350 -0.000 0.000 0.191 290 E C 1.811 178.120 176.600 -0.485 0.000 0.987 290 E CA 1.068 57.189 56.400 -0.466 0.000 0.799 290 E CB -0.404 28.851 29.700 -0.742 0.000 0.752 290 E HN 0.534 nan 8.360 nan 0.000 0.449 291 I N 0.053 120.151 120.570 -0.787 0.000 2.179 291 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 291 I C 2.560 178.592 176.117 -0.141 0.000 1.088 291 I CA 1.270 62.222 61.300 -0.580 0.000 1.357 291 I CB -0.577 37.077 38.000 -0.576 0.000 1.051 291 I HN 0.142 nan 8.210 nan 0.000 0.409 292 S N 0.541 116.159 115.700 -0.136 0.000 2.359 292 S HA -0.231 4.239 4.470 -0.000 0.000 0.222 292 S C 2.272 176.867 174.600 -0.008 0.000 1.038 292 S CA 2.328 60.496 58.200 -0.054 0.000 1.051 292 S CB -0.298 62.862 63.200 -0.067 0.000 0.944 292 S HN 0.437 nan 8.310 nan 0.000 0.433 293 S N 0.548 116.234 115.700 -0.023 0.000 2.370 293 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 293 S C 2.041 176.681 174.600 0.066 0.000 1.033 293 S CA 1.821 60.031 58.200 0.018 0.000 1.011 293 S CB -0.984 62.218 63.200 0.004 0.000 0.852 293 S HN 0.703 nan 8.310 nan 0.000 0.457 294 T N 1.951 116.572 114.554 0.111 0.000 2.777 294 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 294 T C 1.951 176.749 174.700 0.163 0.000 1.040 294 T CA 1.041 63.250 62.100 0.183 0.000 1.141 294 T CB -0.379 68.722 68.868 0.389 0.000 0.868 294 T HN 0.178 nan 8.240 nan 0.000 0.444 295 V N 1.919 121.937 119.914 0.172 0.000 2.490 295 V HA -0.165 3.955 4.120 -0.000 0.000 0.250 295 V C 2.714 178.877 176.094 0.114 0.000 1.061 295 V CA 1.548 63.933 62.300 0.141 0.000 1.064 295 V CB -0.605 31.292 31.823 0.124 0.000 0.670 295 V HN 0.478 nan 8.190 nan 0.000 0.461 296 Q N 0.129 119.996 119.800 0.112 0.000 2.119 296 Q HA -0.232 4.108 4.340 -0.000 0.000 0.201 296 Q C 2.136 178.254 176.000 0.196 0.000 0.972 296 Q CA 1.864 57.761 55.803 0.157 0.000 0.847 296 Q CB 0.020 28.839 28.738 0.135 0.000 0.903 296 Q HN 0.743 nan 8.270 nan 0.000 0.433 297 E N -0.133 120.136 120.200 0.115 0.000 2.072 297 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 297 E C 1.798 178.446 176.600 0.080 0.000 0.985 297 E CA 1.036 57.475 56.400 0.066 0.000 0.801 297 E CB 0.218 29.942 29.700 0.040 0.000 0.750 297 E HN 0.303 nan 8.360 nan 0.000 0.452 298 E N -0.766 119.487 120.200 0.087 0.000 2.340 298 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 298 E C 1.031 177.683 176.600 0.087 0.000 0.996 298 E CA 0.385 56.827 56.400 0.070 0.000 0.869 298 E CB 0.520 30.248 29.700 0.047 0.000 0.835 298 E HN 0.229 nan 8.360 nan 0.000 0.493 299 C N 0.752 120.119 119.300 0.112 0.000 3.115 299 C HA 0.273 4.732 4.460 -0.000 0.000 0.277 299 C C 1.755 176.816 174.990 0.118 0.000 1.460 299 C CA -1.076 57.998 59.018 0.093 0.000 1.789 299 C CB -1.717 26.060 27.740 0.062 0.000 2.674 299 C HN 0.285 nan 8.230 nan 0.000 0.582 300 F N 1.916 121.870 119.950 0.007 0.000 2.087 300 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 300 F C 1.850 177.651 175.800 0.002 0.000 1.100 300 F CA 1.817 59.819 58.000 0.003 0.000 1.226 300 F CB -0.105 38.898 39.000 0.004 0.000 0.983 300 F HN 0.180 nan 8.300 nan 0.000 0.479 301 L N -0.064 121.208 121.223 0.081 0.000 2.551 301 L HA -0.123 4.217 4.340 -0.000 0.000 0.228 301 L C 0.969 177.796 176.870 -0.071 0.000 1.153 301 L CA 0.972 55.799 54.840 -0.022 0.000 0.851 301 L CB -0.701 41.404 42.059 0.077 0.000 0.959 301 L HN 0.261 nan 8.230 nan 0.000 0.451 302 N N -0.946 117.716 118.700 -0.062 0.000 2.282 302 N HA 0.141 4.881 4.740 -0.000 0.000 0.185 302 N C 0.068 175.526 175.510 -0.085 0.000 1.099 302 N CA -0.128 52.889 53.050 -0.054 0.000 0.878 302 N CB 0.405 38.881 38.487 -0.018 0.000 0.993 302 N HN 0.149 nan 8.380 nan 0.000 0.481 303 L N 1.750 122.887 121.223 -0.144 0.000 2.433 303 L HA 0.084 4.424 4.340 -0.000 0.000 0.275 303 L C 1.026 177.806 176.870 -0.150 0.000 1.128 303 L CA 0.039 54.788 54.840 -0.151 0.000 0.875 303 L CB 0.696 42.636 42.059 -0.198 0.000 1.171 303 L HN 0.213 nan 8.230 nan 0.000 0.463 304 E N 2.761 122.898 120.200 -0.104 0.000 2.371 304 E HA 0.158 4.507 4.350 -0.000 0.000 0.194 304 E C 0.325 176.880 176.600 -0.076 0.000 1.012 304 E CA 0.277 56.636 56.400 -0.068 0.000 0.860 304 E CB 0.711 30.389 29.700 -0.037 0.000 0.811 304 E HN 0.699 nan 8.360 nan 0.000 0.502 305 A N 1.229 123.941 122.820 -0.181 0.000 2.608 305 A HA 0.513 4.833 4.320 -0.000 0.000 0.292 305 A C -2.822 174.513 177.584 -0.415 0.000 1.066 305 A CA -1.304 50.493 52.037 -0.400 0.000 0.676 305 A CB 0.839 19.660 19.000 -0.298 0.000 1.277 305 A HN -0.193 nan 8.150 nan 0.000 0.413 306 P HA 0.254 nan 4.420 nan 0.000 0.266 306 P C -0.466 176.696 177.300 -0.229 0.000 1.195 306 P CA 0.266 63.153 63.100 -0.356 0.000 0.768 306 P CB 0.122 31.594 31.700 -0.380 0.000 0.838 307 I N 1.514 121.998 120.570 -0.144 0.000 2.598 307 I HA -0.020 4.150 4.170 -0.000 0.000 0.284 307 I C 0.957 177.011 176.117 -0.104 0.000 1.140 307 I CA 0.683 61.922 61.300 -0.102 0.000 1.420 307 I CB 0.023 37.985 38.000 -0.063 0.000 1.387 307 I HN 0.266 nan 8.210 nan 0.000 0.553 308 S N 6.620 122.259 115.700 -0.103 0.000 2.541 308 S HA 0.505 4.974 4.470 -0.000 0.000 0.283 308 S C -0.160 174.374 174.600 -0.109 0.000 1.196 308 S CA -0.733 57.407 58.200 -0.101 0.000 1.062 308 S CB 0.880 64.022 63.200 -0.096 0.000 1.009 308 S HN 0.464 nan 8.310 nan 0.000 0.502 309 R N 1.922 122.349 120.500 -0.122 0.000 2.393 309 R HA 0.521 4.861 4.340 -0.000 0.000 0.315 309 R C -1.516 174.670 176.300 -0.191 0.000 0.952 309 R CA -0.556 55.442 56.100 -0.171 0.000 0.842 309 R CB 1.599 31.799 30.300 -0.167 0.000 1.163 309 R HN 0.320 nan 8.270 nan 0.000 0.450 310 V N 4.029 123.802 119.914 -0.235 0.000 2.304 310 V HA 0.347 4.467 4.120 -0.000 0.000 0.278 310 V C -0.254 175.651 176.094 -0.315 0.000 1.018 310 V CA -0.501 61.662 62.300 -0.228 0.000 0.814 310 V CB 0.909 32.628 31.823 -0.174 0.000 1.021 310 V HN 0.894 nan 8.190 nan 0.000 0.440 311 C N 2.502 121.600 119.300 -0.337 0.000 3.161 311 C HA 0.874 5.334 4.460 -0.000 0.000 0.330 311 C C 1.084 175.821 174.990 -0.422 0.000 1.396 311 C CA -0.948 57.859 59.018 -0.352 0.000 1.536 311 C CB 1.631 29.157 27.740 -0.357 0.000 1.978 311 C HN 0.892 nan 8.230 nan 0.000 0.454 312 G N -0.428 108.161 108.800 -0.351 0.000 2.636 312 G HA2 0.445 4.404 3.960 -0.000 0.000 0.246 312 G HA3 0.445 4.404 3.960 -0.000 0.000 0.246 312 G C -0.949 173.569 174.900 -0.637 0.000 1.216 312 G CA 0.117 44.740 45.100 -0.795 0.000 0.854 312 G HN 0.547 nan 8.290 nan 0.000 0.572 313 Y N -0.761 119.148 120.300 -0.652 0.000 2.330 313 Y HA 0.112 4.661 4.550 -0.000 0.000 0.341 313 Y C 1.127 177.044 175.900 0.027 0.000 1.278 313 Y CA -0.503 57.468 58.100 -0.216 0.000 1.453 313 Y CB 0.593 38.952 38.460 -0.169 0.000 1.342 313 Y HN 0.327 nan 8.280 nan 0.000 0.590 314 D N 1.302 121.825 120.400 0.205 0.000 2.767 314 D HA 0.074 4.714 4.640 -0.000 0.000 0.231 314 D C -0.015 176.377 176.300 0.154 0.000 1.105 314 D CA 0.227 54.317 54.000 0.149 0.000 1.024 314 D CB -0.566 40.286 40.800 0.088 0.000 1.123 314 D HN 0.612 nan 8.370 nan 0.000 0.470 315 T N -2.819 111.873 114.554 0.230 0.000 2.865 315 T HA 0.645 4.995 4.350 -0.000 0.000 0.294 315 T C -2.765 172.001 174.700 0.110 0.000 1.119 315 T CA -1.949 60.244 62.100 0.155 0.000 1.007 315 T CB 1.945 70.911 68.868 0.162 0.000 1.225 315 T HN -0.249 nan 8.240 nan 0.000 0.515 316 P HA 0.361 nan 4.420 nan 0.000 0.273 316 P C -1.216 176.002 177.300 -0.137 0.000 1.250 316 P CA -0.590 62.497 63.100 -0.022 0.000 0.793 316 P CB 0.184 31.860 31.700 -0.040 0.000 1.011 317 F N 2.602 122.365 119.950 -0.313 0.000 2.404 317 F HA 0.360 4.887 4.527 -0.000 0.000 0.358 317 F C -2.157 173.467 175.800 -0.293 0.000 1.120 317 F CA -2.536 55.164 58.000 -0.499 0.000 1.144 317 F CB 0.680 39.421 39.000 -0.431 0.000 1.133 317 F HN 0.147 nan 8.300 nan 0.000 0.495 318 P HA 0.101 nan 4.420 nan 0.000 0.284 318 P C 0.129 177.538 177.300 0.182 0.000 1.258 318 P CA -0.086 63.054 63.100 0.066 0.000 0.824 318 P CB 1.294 33.108 31.700 0.189 0.000 1.038 319 H N 2.014 121.120 119.070 0.059 0.000 2.300 319 H HA -0.095 4.460 4.556 -0.000 0.000 0.302 319 H C 1.295 176.616 175.328 -0.012 0.000 1.049 319 H CA 1.248 57.319 56.048 0.038 0.000 1.254 319 H CB -0.128 29.631 29.762 -0.005 0.000 1.396 319 H HN 0.177 nan 8.280 nan 0.000 0.518 320 I N 0.697 120.998 120.570 -0.448 0.000 2.493 320 I HA -0.190 3.980 4.170 -0.000 0.000 0.254 320 I C 1.060 176.941 176.117 -0.393 0.000 1.160 320 I CA 0.929 61.851 61.300 -0.631 0.000 1.445 320 I CB -0.330 37.254 38.000 -0.693 0.000 1.086 320 I HN 0.224 nan 8.210 nan 0.000 0.433 321 F N -0.122 119.874 119.950 0.076 0.000 2.692 321 F HA 0.162 4.689 4.527 -0.000 0.000 0.303 321 F C 2.089 178.007 175.800 0.197 0.000 1.114 321 F CA 0.027 58.162 58.000 0.224 0.000 1.361 321 F CB -0.968 38.129 39.000 0.162 0.000 1.063 321 F HN 0.133 nan 8.300 nan 0.000 0.550 322 E N 1.919 122.229 120.200 0.183 0.000 2.070 322 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 322 E C -0.682 175.984 176.600 0.109 0.000 1.004 322 E CA 1.558 58.034 56.400 0.126 0.000 0.805 322 E CB -0.846 28.971 29.700 0.194 0.000 0.744 322 E HN 0.174 nan 8.360 nan 0.000 0.451 323 P HA -0.142 nan 4.420 nan 0.000 0.220 323 P C 0.270 177.395 177.300 -0.291 0.000 1.144 323 P CA 1.218 64.183 63.100 -0.225 0.000 0.800 323 P CB -0.059 31.355 31.700 -0.477 0.000 0.772 324 F N -4.595 115.449 119.950 0.157 0.000 2.731 324 F HA 0.170 4.697 4.527 -0.000 0.000 0.298 324 F C 2.074 177.999 175.800 0.207 0.000 1.106 324 F CA -0.085 58.014 58.000 0.165 0.000 1.329 324 F CB -0.590 38.509 39.000 0.165 0.000 1.100 324 F HN -0.125 nan 8.300 nan 0.000 0.592 325 Y N 1.826 122.228 120.300 0.169 0.000 2.301 325 Y HA 0.179 4.729 4.550 -0.000 0.000 0.295 325 Y C 1.159 176.936 175.900 -0.204 0.000 1.119 325 Y CA -0.104 57.997 58.100 0.002 0.000 1.162 325 Y CB -0.037 38.268 38.460 -0.259 0.000 1.046 325 Y HN -0.064 nan 8.280 nan 0.000 0.538 326 I N 1.446 122.000 120.570 -0.027 0.000 2.836 326 I HA 0.226 4.396 4.170 -0.000 0.000 0.285 326 I C -2.183 173.815 176.117 -0.198 0.000 1.174 326 I CA -2.147 59.111 61.300 -0.071 0.000 1.405 326 I CB 0.414 38.464 38.000 0.083 0.000 1.385 326 I HN 0.049 nan 8.210 nan 0.000 0.594 327 P HA 0.128 nan 4.420 nan 0.000 0.237 327 P C -1.066 176.169 177.300 -0.109 0.000 1.788 327 P CA -0.168 62.807 63.100 -0.209 0.000 1.061 327 P CB -0.500 31.055 31.700 -0.241 0.000 1.967 328 D N 0.974 121.341 120.400 -0.054 0.000 2.414 328 D HA -0.003 4.637 4.640 -0.000 0.000 0.259 328 D C 1.502 177.766 176.300 -0.059 0.000 1.269 328 D CA -0.587 53.395 54.000 -0.030 0.000 1.028 328 D CB 0.729 41.551 40.800 0.036 0.000 1.093 328 D HN 0.124 nan 8.370 nan 0.000 0.545 329 K N -0.969 119.333 120.400 -0.162 0.000 2.209 329 K HA -0.127 4.192 4.320 -0.000 0.000 0.204 329 K C 1.721 178.169 176.600 -0.253 0.000 1.048 329 K CA 0.888 57.006 56.287 -0.282 0.000 0.940 329 K CB -0.422 31.787 32.500 -0.486 0.000 0.729 329 K HN 0.545 nan 8.250 nan 0.000 0.451 330 W N 2.085 123.403 121.300 0.030 0.000 2.453 330 W HA 0.100 4.760 4.660 -0.000 0.000 0.289 330 W C 2.148 178.720 176.519 0.088 0.000 1.215 330 W CA 0.185 57.573 57.345 0.071 0.000 1.297 330 W CB 0.178 29.661 29.460 0.039 0.000 1.113 330 W HN -0.066 nan 8.180 nan 0.000 0.551 331 K N -0.420 120.119 120.400 0.232 0.000 2.057 331 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 331 K C 1.859 178.495 176.600 0.061 0.000 1.049 331 K CA 1.691 58.047 56.287 0.116 0.000 0.931 331 K CB -0.811 31.704 32.500 0.025 0.000 0.714 331 K HN 0.189 nan 8.250 nan 0.000 0.440 332 C N 0.077 119.394 119.300 0.028 0.000 2.453 332 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 332 C C 2.569 177.577 174.990 0.030 0.000 1.262 332 C CA 0.188 59.200 59.018 -0.010 0.000 1.718 332 C CB -0.856 26.855 27.740 -0.048 0.000 2.031 332 C HN 0.467 nan 8.230 nan 0.000 0.480 333 Y N 2.264 122.545 120.300 -0.031 0.000 2.165 333 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 333 Y C 2.090 178.014 175.900 0.040 0.000 1.155 333 Y CA 2.287 60.383 58.100 -0.007 0.000 1.164 333 Y CB -0.579 37.873 38.460 -0.013 0.000 0.978 333 Y HN 0.337 nan 8.280 nan 0.000 0.513 334 D N -0.227 120.206 120.400 0.056 0.000 2.144 334 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 334 D C 2.185 178.428 176.300 -0.094 0.000 0.978 334 D CA 1.328 55.307 54.000 -0.036 0.000 0.833 334 D CB -0.293 40.568 40.800 0.103 0.000 0.961 334 D HN 0.450 nan 8.370 nan 0.000 0.470 335 A N 0.059 122.842 122.820 -0.061 0.000 1.898 335 A HA -0.084 4.235 4.320 -0.000 0.000 0.216 335 A C 2.087 179.611 177.584 -0.100 0.000 1.181 335 A CA 1.149 53.145 52.037 -0.067 0.000 0.620 335 A CB -0.863 18.102 19.000 -0.059 0.000 0.819 335 A HN 0.359 nan 8.150 nan 0.000 0.442 336 L N 0.151 121.295 121.223 -0.132 0.000 2.042 336 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 336 L C 2.412 179.173 176.870 -0.181 0.000 1.076 336 L CA 2.428 57.182 54.840 -0.142 0.000 0.749 336 L CB -0.754 41.224 42.059 -0.134 0.000 0.893 336 L HN 0.491 nan 8.230 nan 0.000 0.432 337 R N -0.239 120.077 120.500 -0.306 0.000 2.094 337 R HA -0.232 4.108 4.340 -0.000 0.000 0.239 337 R C 2.313 178.539 176.300 -0.123 0.000 1.137 337 R CA 2.230 58.164 56.100 -0.277 0.000 0.943 337 R CB -0.187 29.887 30.300 -0.376 0.000 0.850 337 R HN 0.401 nan 8.270 nan 0.000 0.433 338 K N 0.041 120.389 120.400 -0.087 0.000 2.057 338 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 338 K C 2.178 178.796 176.600 0.031 0.000 1.049 338 K CA 1.796 58.074 56.287 -0.016 0.000 0.931 338 K CB -0.203 32.298 32.500 0.002 0.000 0.714 338 K HN 0.245 nan 8.250 nan 0.000 0.440 339 M N 0.803 120.401 119.600 -0.004 0.000 2.149 339 M HA -0.180 4.299 4.480 -0.000 0.000 0.261 339 M C 1.640 177.950 176.300 0.017 0.000 1.064 339 M CA 1.400 56.699 55.300 -0.002 0.000 1.102 339 M CB 0.062 32.626 32.600 -0.060 0.000 1.369 339 M HN 0.053 nan 8.290 nan 0.000 0.408 340 I N 0.712 121.274 120.570 -0.013 0.000 2.286 340 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 340 I C 1.653 177.782 176.117 0.021 0.000 1.115 340 I CA 1.460 62.757 61.300 -0.006 0.000 1.392 340 I CB -1.591 36.391 38.000 -0.030 0.000 1.065 340 I HN 0.411 nan 8.210 nan 0.000 0.418 341 N N -0.554 118.161 118.700 0.024 0.000 2.336 341 N HA -0.053 4.687 4.740 -0.000 0.000 0.189 341 N C 0.738 176.274 175.510 0.043 0.000 1.113 341 N CA -0.118 52.945 53.050 0.022 0.000 0.858 341 N CB 0.310 38.795 38.487 -0.003 0.000 0.970 341 N HN 0.291 nan 8.380 nan 0.000 0.471 342 Y N 0.000 120.277 120.300 -0.038 0.000 2.660 342 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 342 Y CA 0.000 58.079 58.100 -0.035 0.000 1.940 342 Y CB 0.000 38.437 38.460 -0.039 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758