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 1ihd_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GTIAGXXXXX XXXXXXXXXX XXXXLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGTE TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.853 176.870 -0.029 0.000 1.165 1 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 1 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 2 P HA 0.212 nan 4.420 nan 0.000 0.271 2 P C -1.267 175.998 177.300 -0.059 0.000 1.218 2 P CA -0.309 62.761 63.100 -0.051 0.000 0.780 2 P CB 0.333 31.999 31.700 -0.057 0.000 0.901 3 N N 1.896 120.554 118.700 -0.071 0.000 2.434 3 N HA 0.328 5.068 4.740 -0.000 0.000 0.272 3 N C -0.603 174.837 175.510 -0.117 0.000 1.040 3 N CA -0.133 52.869 53.050 -0.080 0.000 0.956 3 N CB 0.357 38.797 38.487 -0.078 0.000 1.108 3 N HN 0.244 nan 8.380 nan 0.000 0.481 4 I N 1.479 121.986 120.570 -0.106 0.000 2.465 4 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 4 I C 0.048 176.103 176.117 -0.104 0.000 1.014 4 I CA -0.448 60.773 61.300 -0.131 0.000 1.093 4 I CB 1.707 39.650 38.000 -0.094 0.000 1.267 4 I HN 0.322 nan 8.210 nan 0.000 0.431 5 T N 7.028 121.496 114.554 -0.144 0.000 2.767 5 T HA 0.548 4.898 4.350 -0.000 0.000 0.288 5 T C 0.292 175.035 174.700 0.072 0.000 0.963 5 T CA -0.215 61.866 62.100 -0.031 0.000 1.019 5 T CB 0.777 69.631 68.868 -0.024 0.000 0.923 5 T HN 0.248 nan 8.240 nan 0.000 0.468 6 I N 4.563 125.175 120.570 0.071 0.000 2.315 6 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 6 I C -0.270 175.908 176.117 0.101 0.000 1.006 6 I CA -0.599 60.752 61.300 0.085 0.000 1.265 6 I CB 0.982 39.012 38.000 0.050 0.000 1.387 6 I HN 0.347 nan 8.210 nan 0.000 0.475 7 L N 6.697 127.990 121.223 0.117 0.000 2.265 7 L HA 0.565 4.905 4.340 -0.000 0.000 0.289 7 L C 0.308 177.217 176.870 0.066 0.000 1.033 7 L CA -0.480 54.413 54.840 0.089 0.000 0.814 7 L CB 1.397 43.502 42.059 0.077 0.000 1.203 7 L HN 0.617 nan 8.230 nan 0.000 0.423 8 A N 1.656 124.506 122.820 0.050 0.000 2.290 8 A HA 0.560 4.879 4.320 -0.000 0.000 0.310 8 A C 0.784 178.381 177.584 0.023 0.000 1.202 8 A CA -0.272 51.788 52.037 0.037 0.000 0.837 8 A CB 0.734 19.752 19.000 0.030 0.000 1.139 8 A HN 0.821 nan 8.150 nan 0.000 0.509 9 T N -0.605 113.953 114.554 0.007 0.000 2.985 9 T HA 0.496 4.846 4.350 -0.000 0.000 0.254 9 T C 0.849 175.512 174.700 -0.062 0.000 1.021 9 T CA 0.700 62.781 62.100 -0.032 0.000 0.957 9 T CB 0.216 69.043 68.868 -0.068 0.000 1.047 9 T HN 1.139 nan 8.240 nan 0.000 0.511 10 G N 0.412 109.186 108.800 -0.043 0.000 3.187 10 G HA2 0.630 4.590 3.960 -0.000 0.000 0.175 10 G HA3 0.630 4.590 3.960 -0.000 0.000 0.175 10 G C 0.001 174.893 174.900 -0.013 0.000 1.112 10 G CA -0.235 44.841 45.100 -0.041 0.000 0.821 10 G HN 0.429 nan 8.290 nan 0.000 0.636 11 G N -1.002 107.794 108.800 -0.007 0.000 2.616 11 G HA2 0.437 4.397 3.960 -0.000 0.000 0.268 11 G HA3 0.437 4.397 3.960 -0.000 0.000 0.268 11 G C 0.082 174.991 174.900 0.015 0.000 1.213 11 G CA 0.582 45.685 45.100 0.005 0.000 0.926 11 G HN 0.683 nan 8.290 nan 0.000 0.523 12 T N -0.611 113.955 114.554 0.019 0.000 2.869 12 T HA 0.227 4.577 4.350 -0.000 0.000 0.295 12 T C 1.567 176.287 174.700 0.033 0.000 0.987 12 T CA -0.317 61.799 62.100 0.027 0.000 1.109 12 T CB 0.256 69.140 68.868 0.026 0.000 0.932 12 T HN 0.555 nan 8.240 nan 0.000 0.518 13 I N 2.245 122.840 120.570 0.041 0.000 3.812 13 I HA 0.592 4.761 4.170 -0.000 0.000 0.320 13 I C 0.425 176.573 176.117 0.051 0.000 1.276 13 I CA -0.554 60.775 61.300 0.048 0.000 1.164 13 I CB -0.222 37.811 38.000 0.056 0.000 1.009 13 I HN 0.523 nan 8.210 nan 0.000 0.431 14 A N 0.872 123.720 122.820 0.047 0.000 2.459 14 A HA 0.777 5.097 4.320 -0.000 0.000 0.296 14 A C -0.009 177.598 177.584 0.039 0.000 1.039 14 A CA 0.027 52.093 52.037 0.049 0.000 0.698 14 A CB 0.802 19.838 19.000 0.060 0.000 1.261 14 A HN 0.858 nan 8.150 nan 0.000 0.405 36 V N 1.442 121.376 119.914 0.034 0.000 2.568 36 V HA -0.246 3.874 4.120 -0.000 0.000 0.253 36 V C 1.693 177.808 176.094 0.035 0.000 1.072 36 V CA 3.032 65.354 62.300 0.036 0.000 1.084 36 V CB -0.375 31.465 31.823 0.028 0.000 0.676 36 V HN 0.524 nan 8.190 nan 0.000 0.469 37 N N 0.433 119.151 118.700 0.029 0.000 2.333 37 N HA 0.107 4.847 4.740 -0.000 0.000 0.178 37 N C 1.794 177.321 175.510 0.027 0.000 1.018 37 N CA 1.229 54.294 53.050 0.025 0.000 0.882 37 N CB -0.398 38.101 38.487 0.020 0.000 0.984 37 N HN 0.540 nan 8.380 nan 0.000 0.434 38 A N 0.110 122.949 122.820 0.031 0.000 1.929 38 A HA 0.086 4.405 4.320 -0.000 0.000 0.216 38 A C 0.944 178.552 177.584 0.040 0.000 1.176 38 A CA 0.743 52.800 52.037 0.032 0.000 0.628 38 A CB 0.004 19.024 19.000 0.034 0.000 0.816 38 A HN 0.160 nan 8.150 nan 0.000 0.444 39 V N 0.818 120.765 119.914 0.054 0.000 2.320 39 V HA 0.369 4.489 4.120 -0.000 0.000 0.268 39 V C -2.431 173.711 176.094 0.079 0.000 1.021 39 V CA -1.714 60.628 62.300 0.071 0.000 0.813 39 V CB 1.542 33.426 31.823 0.103 0.000 1.054 39 V HN 0.192 nan 8.190 nan 0.000 0.444 40 P HA -0.097 nan 4.420 nan 0.000 0.222 40 P C 1.229 178.576 177.300 0.077 0.000 1.147 40 P CA 1.045 64.178 63.100 0.055 0.000 0.790 40 P CB 0.325 32.046 31.700 0.035 0.000 0.780 41 Q N -0.537 119.322 119.800 0.099 0.000 2.234 41 Q HA -0.099 4.241 4.340 -0.000 0.000 0.206 41 Q C 2.108 178.245 176.000 0.227 0.000 0.980 41 Q CA 0.962 56.855 55.803 0.151 0.000 0.869 41 Q CB -1.137 27.666 28.738 0.109 0.000 0.912 41 Q HN 0.262 nan 8.270 nan 0.000 0.436 42 L N 0.949 122.292 121.223 0.200 0.000 2.051 42 L HA -0.264 4.076 4.340 -0.000 0.000 0.214 42 L C 1.779 178.687 176.870 0.063 0.000 1.076 42 L CA 1.708 56.622 54.840 0.124 0.000 0.758 42 L CB -0.639 41.470 42.059 0.083 0.000 0.890 42 L HN 0.387 nan 8.230 nan 0.000 0.433 43 K N -1.260 119.176 120.400 0.060 0.000 2.569 43 K HA -0.028 4.292 4.320 -0.000 0.000 0.193 43 K C 0.381 177.003 176.600 0.037 0.000 1.026 43 K CA 0.479 56.787 56.287 0.035 0.000 1.093 43 K CB 0.029 32.546 32.500 0.028 0.000 0.849 43 K HN 0.251 nan 8.250 nan 0.000 0.509 44 D N 1.170 121.605 120.400 0.059 0.000 2.355 44 D HA 0.054 4.693 4.640 -0.000 0.000 0.206 44 D C 1.754 178.076 176.300 0.036 0.000 1.010 44 D CA 0.526 54.560 54.000 0.057 0.000 0.875 44 D CB 0.399 41.252 40.800 0.089 0.000 0.966 44 D HN 0.455 nan 8.370 nan 0.000 0.512 45 I N -2.998 117.579 120.570 0.013 0.000 4.139 45 I HA 0.475 4.644 4.170 -0.000 0.000 0.320 45 I C 0.486 176.576 176.117 -0.046 0.000 1.290 45 I CA -0.095 61.186 61.300 -0.033 0.000 1.253 45 I CB 0.591 38.528 38.000 -0.106 0.000 1.122 45 I HN -0.224 nan 8.210 nan 0.000 0.421 46 A N 1.328 124.125 122.820 -0.038 0.000 2.609 46 A HA 0.601 4.921 4.320 -0.000 0.000 0.291 46 A C -1.387 176.182 177.584 -0.025 0.000 1.096 46 A CA -0.672 51.340 52.037 -0.041 0.000 0.684 46 A CB 1.055 20.018 19.000 -0.061 0.000 1.282 46 A HN 0.191 nan 8.150 nan 0.000 0.412 47 N N 0.812 119.495 118.700 -0.029 0.000 2.437 47 N HA 0.403 5.143 4.740 -0.000 0.000 0.243 47 N C -0.815 174.678 175.510 -0.027 0.000 1.041 47 N CA 0.074 53.111 53.050 -0.022 0.000 0.940 47 N CB 1.407 39.880 38.487 -0.024 0.000 1.133 47 N HN 0.361 nan 8.380 nan 0.000 0.506 48 V N 2.503 122.407 119.914 -0.016 0.000 2.612 48 V HA 0.455 4.575 4.120 -0.000 0.000 0.301 48 V C 0.214 176.304 176.094 -0.006 0.000 1.046 48 V CA -0.567 61.724 62.300 -0.014 0.000 0.946 48 V CB 1.665 33.486 31.823 -0.005 0.000 1.003 48 V HN 0.631 nan 8.190 nan 0.000 0.459 49 K N 2.551 122.948 120.400 -0.004 0.000 2.527 49 K HA 0.827 5.147 4.320 -0.000 0.000 0.260 49 K C -0.697 175.915 176.600 0.020 0.000 0.937 49 K CA -0.564 55.727 56.287 0.007 0.000 0.826 49 K CB 2.367 34.868 32.500 0.002 0.000 1.359 49 K HN 0.837 nan 8.250 nan 0.000 0.434 50 G N 1.814 110.630 108.800 0.027 0.000 2.612 50 G HA2 0.599 4.559 3.960 -0.000 0.000 0.298 50 G HA3 0.599 4.559 3.960 -0.000 0.000 0.298 50 G C -1.618 173.305 174.900 0.039 0.000 1.336 50 G CA -0.800 44.323 45.100 0.039 0.000 0.953 50 G HN 0.650 nan 8.290 nan 0.000 0.482 51 E N 0.092 120.321 120.200 0.047 0.000 2.340 51 E HA 0.374 4.723 4.350 -0.000 0.000 0.273 51 E C -1.266 175.356 176.600 0.037 0.000 0.891 51 E CA -1.041 55.384 56.400 0.040 0.000 0.757 51 E CB 2.676 32.403 29.700 0.046 0.000 1.231 51 E HN 0.312 nan 8.360 nan 0.000 0.439 52 Q N 1.694 121.510 119.800 0.027 0.000 2.377 52 Q HA 0.141 4.481 4.340 -0.000 0.000 0.249 52 Q C 0.203 176.214 176.000 0.018 0.000 1.005 52 Q CA -0.185 55.631 55.803 0.020 0.000 0.912 52 Q CB 1.347 30.094 28.738 0.014 0.000 1.223 52 Q HN 0.608 nan 8.270 nan 0.000 0.459 53 V N 3.271 123.197 119.914 0.020 0.000 2.649 53 V HA 0.220 4.340 4.120 -0.000 0.000 0.248 53 V C 0.457 176.555 176.094 0.007 0.000 1.054 53 V CA 1.403 63.712 62.300 0.016 0.000 1.073 53 V CB 0.062 31.898 31.823 0.020 0.000 0.699 53 V HN 0.534 nan 8.190 nan 0.000 0.463 54 V N -1.786 118.129 119.914 0.001 0.000 3.253 54 V HA 0.692 4.812 4.120 -0.000 0.000 0.300 54 V C -1.446 174.638 176.094 -0.018 0.000 1.398 54 V CA -0.505 61.789 62.300 -0.011 0.000 1.067 54 V CB 1.587 33.399 31.823 -0.018 0.000 1.102 54 V HN 0.402 nan 8.190 nan 0.000 0.455 55 N N 1.035 119.720 118.700 -0.025 0.000 2.607 55 N HA 0.758 5.498 4.740 -0.000 0.000 0.271 55 N C -1.054 174.434 175.510 -0.036 0.000 1.142 55 N CA -0.156 52.878 53.050 -0.027 0.000 0.810 55 N CB 0.993 39.470 38.487 -0.016 0.000 1.306 55 N HN 1.138 nan 8.380 nan 0.000 0.536 56 I N -1.268 119.271 120.570 -0.051 0.000 3.093 56 I HA 0.791 4.961 4.170 -0.000 0.000 0.308 56 I C 0.184 176.263 176.117 -0.065 0.000 1.303 56 I CA -1.448 59.819 61.300 -0.055 0.000 0.975 56 I CB 1.742 39.704 38.000 -0.064 0.000 1.286 56 I HN 0.294 nan 8.210 nan 0.000 0.459 57 G N 0.793 109.562 108.800 -0.051 0.000 2.444 57 G HA2 0.365 4.325 3.960 -0.000 0.000 0.268 57 G HA3 0.365 4.325 3.960 -0.000 0.000 0.268 57 G C 0.826 175.691 174.900 -0.058 0.000 1.203 57 G CA 0.062 45.136 45.100 -0.044 0.000 0.835 57 G HN 0.975 nan 8.290 nan 0.000 0.543 58 S N 0.790 116.457 115.700 -0.056 0.000 2.507 58 S HA -0.162 4.308 4.470 -0.000 0.000 0.235 58 S C 1.858 176.470 174.600 0.020 0.000 0.988 58 S CA 1.239 59.411 58.200 -0.045 0.000 0.944 58 S CB -0.061 63.140 63.200 0.002 0.000 0.762 58 S HN 0.719 nan 8.310 nan 0.000 0.526 59 Q N 0.874 120.682 119.800 0.013 0.000 2.541 59 Q HA -0.035 4.305 4.340 -0.000 0.000 0.215 59 Q C -0.145 175.845 176.000 -0.017 0.000 0.977 59 Q CA 1.160 56.971 55.803 0.013 0.000 0.934 59 Q CB -0.475 28.267 28.738 0.007 0.000 0.988 59 Q HN 0.460 nan 8.270 nan 0.000 0.521 60 D N 0.193 120.571 120.400 -0.037 0.000 2.431 60 D HA 0.144 4.784 4.640 -0.000 0.000 0.213 60 D C -0.028 176.214 176.300 -0.098 0.000 1.130 60 D CA -0.332 53.630 54.000 -0.063 0.000 0.834 60 D CB 0.087 40.851 40.800 -0.059 0.000 0.985 60 D HN 0.173 nan 8.370 nan 0.000 0.504 61 M N 2.057 121.605 119.600 -0.087 0.000 2.246 61 M HA 0.066 4.546 4.480 -0.000 0.000 0.327 61 M C -0.002 176.110 176.300 -0.313 0.000 1.090 61 M CA 0.300 55.518 55.300 -0.138 0.000 1.087 61 M CB 0.137 32.749 32.600 0.020 0.000 1.587 61 M HN 0.098 nan 8.290 nan 0.000 0.444 62 N N 0.991 119.396 118.700 -0.492 0.000 3.039 62 N HA 0.404 5.144 4.740 -0.000 0.000 0.257 62 N C -0.557 174.476 175.510 -0.795 0.000 1.497 62 N CA -0.669 52.020 53.050 -0.601 0.000 0.861 62 N CB 0.252 38.541 38.487 -0.330 0.000 1.479 62 N HN 0.476 nan 8.380 nan 0.000 0.547 63 D N -0.140 119.901 120.400 -0.598 0.000 2.104 63 D HA -0.126 4.513 4.640 -0.000 0.000 0.194 63 D C 0.961 177.102 176.300 -0.265 0.000 0.994 63 D CA 1.503 55.229 54.000 -0.457 0.000 0.830 63 D CB -0.533 40.113 40.800 -0.256 0.000 0.959 63 D HN 0.621 nan 8.370 nan 0.000 0.452 64 N N -0.196 118.384 118.700 -0.199 0.000 2.037 64 N HA -0.157 4.583 4.740 -0.000 0.000 0.196 64 N C 1.891 177.355 175.510 -0.077 0.000 1.034 64 N CA 1.333 54.318 53.050 -0.108 0.000 0.861 64 N CB -0.046 38.383 38.487 -0.095 0.000 1.039 64 N HN -0.048 nan 8.380 nan 0.000 0.427 65 V N -0.003 119.843 119.914 -0.113 0.000 2.332 65 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 65 V C 1.774 177.928 176.094 0.100 0.000 1.055 65 V CA 1.429 63.716 62.300 -0.022 0.000 1.038 65 V CB -0.616 31.184 31.823 -0.039 0.000 0.651 65 V HN 0.476 nan 8.190 nan 0.000 0.450 66 W N -0.025 121.138 121.300 -0.230 0.000 2.333 66 W HA -0.110 4.549 4.660 -0.000 0.000 0.316 66 W C 2.361 178.774 176.519 -0.177 0.000 1.215 66 W CA 0.934 58.043 57.345 -0.395 0.000 1.278 66 W CB -1.392 27.431 29.460 -1.062 0.000 1.154 66 W HN 0.195 nan 8.180 nan 0.000 0.486 67 L N -0.101 121.186 121.223 0.107 0.000 2.012 67 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 67 L C 2.719 179.660 176.870 0.119 0.000 1.073 67 L CA 2.268 57.205 54.840 0.162 0.000 0.748 67 L CB -1.526 40.594 42.059 0.103 0.000 0.891 67 L HN 0.106 nan 8.230 nan 0.000 0.431 68 T N -1.417 113.180 114.554 0.072 0.000 2.821 68 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 68 T C 1.915 176.643 174.700 0.048 0.000 1.046 68 T CA 0.911 63.040 62.100 0.049 0.000 1.139 68 T CB -0.274 68.609 68.868 0.026 0.000 0.871 68 T HN 0.211 nan 8.240 nan 0.000 0.454 69 L N 0.777 122.043 121.223 0.071 0.000 1.989 69 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 69 L C 3.354 180.231 176.870 0.011 0.000 1.071 69 L CA 1.650 56.515 54.840 0.042 0.000 0.749 69 L CB -0.895 41.212 42.059 0.080 0.000 0.890 69 L HN 0.463 nan 8.230 nan 0.000 0.431 70 A N -0.065 122.811 122.820 0.092 0.000 1.877 70 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 70 A C 2.271 179.853 177.584 -0.003 0.000 1.186 70 A CA 1.827 53.893 52.037 0.050 0.000 0.620 70 A CB -0.410 18.680 19.000 0.150 0.000 0.822 70 A HN 0.326 nan 8.150 nan 0.000 0.443 71 K N -0.437 119.981 120.400 0.030 0.000 2.103 71 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 71 K C 2.195 178.789 176.600 -0.011 0.000 1.048 71 K CA 1.731 58.026 56.287 0.012 0.000 0.930 71 K CB -0.138 32.379 32.500 0.027 0.000 0.716 71 K HN 0.512 nan 8.250 nan 0.000 0.444 72 K N 1.357 121.742 120.400 -0.025 0.000 2.002 72 K HA -0.107 4.212 4.320 -0.000 0.000 0.209 72 K C 1.996 178.537 176.600 -0.097 0.000 1.048 72 K CA 1.253 57.516 56.287 -0.039 0.000 0.930 72 K CB -0.102 32.377 32.500 -0.036 0.000 0.714 72 K HN 0.007 nan 8.250 nan 0.000 0.438 73 I N 1.657 122.083 120.570 -0.241 0.000 2.194 73 I HA -0.351 3.819 4.170 -0.000 0.000 0.246 73 I C 1.809 177.834 176.117 -0.154 0.000 1.093 73 I CA 1.227 62.243 61.300 -0.474 0.000 1.355 73 I CB -0.411 37.234 38.000 -0.592 0.000 1.046 73 I HN 0.301 nan 8.210 nan 0.000 0.413 74 N N 0.077 118.728 118.700 -0.082 0.000 2.244 74 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 74 N C 1.815 177.339 175.510 0.023 0.000 1.016 74 N CA 1.565 54.605 53.050 -0.016 0.000 0.866 74 N CB -0.434 38.040 38.487 -0.022 0.000 0.980 74 N HN 0.341 nan 8.380 nan 0.000 0.430 75 T N 0.725 115.292 114.554 0.022 0.000 2.851 75 T HA -0.012 4.338 4.350 -0.000 0.000 0.262 75 T C 0.788 175.532 174.700 0.073 0.000 1.043 75 T CA 0.847 62.971 62.100 0.039 0.000 1.140 75 T CB -0.027 68.858 68.868 0.029 0.000 0.872 75 T HN 0.150 nan 8.240 nan 0.000 0.446 76 D N 0.457 120.929 120.400 0.120 0.000 2.339 76 D HA 0.102 4.742 4.640 -0.000 0.000 0.217 76 D C 1.891 178.336 176.300 0.241 0.000 1.050 76 D CA -0.042 54.064 54.000 0.176 0.000 0.856 76 D CB -0.519 40.415 40.800 0.223 0.000 0.922 76 D HN 0.284 nan 8.370 nan 0.000 0.518 77 c N 1.031 119.786 118.600 0.259 0.000 2.385 77 c HA -0.220 4.350 4.570 -0.000 0.000 0.275 77 c C 1.882 176.030 174.090 0.098 0.000 1.199 77 c CA 1.200 57.680 56.329 0.252 0.000 1.782 77 c CB -0.427 42.182 42.510 0.166 0.000 2.068 77 c HN 0.225 nan 8.230 nan 0.000 0.471 78 D N -0.290 120.147 120.400 0.062 0.000 2.349 78 D HA 0.009 4.649 4.640 -0.000 0.000 0.215 78 D C 1.729 178.027 176.300 -0.004 0.000 1.016 78 D CA 0.631 54.642 54.000 0.019 0.000 0.870 78 D CB -0.221 40.590 40.800 0.019 0.000 0.917 78 D HN 0.741 nan 8.370 nan 0.000 0.524 79 K N -0.461 119.938 120.400 -0.002 0.000 2.446 79 K HA 0.171 4.491 4.320 -0.000 0.000 0.203 79 K C 0.524 177.083 176.600 -0.068 0.000 1.027 79 K CA -0.124 56.151 56.287 -0.021 0.000 1.166 79 K CB 0.869 33.371 32.500 0.003 0.000 0.869 79 K HN -0.173 nan 8.250 nan 0.000 0.504 80 T N -0.583 113.897 114.554 -0.123 0.000 2.802 80 T HA 0.111 4.461 4.350 -0.000 0.000 0.311 80 T C -0.896 173.668 174.700 -0.227 0.000 1.405 80 T CA -0.662 61.312 62.100 -0.209 0.000 1.016 80 T CB 1.725 70.382 68.868 -0.352 0.000 1.352 80 T HN 0.004 nan 8.240 nan 0.000 0.498 81 D N 0.635 120.906 120.400 -0.214 0.000 2.327 81 D HA 0.311 4.951 4.640 -0.000 0.000 0.205 81 D C 0.892 177.071 176.300 -0.202 0.000 0.989 81 D CA 0.760 54.660 54.000 -0.166 0.000 0.873 81 D CB 0.575 41.308 40.800 -0.112 0.000 0.955 81 D HN 0.807 nan 8.370 nan 0.000 0.515 82 G N -0.312 108.292 108.800 -0.328 0.000 2.579 82 G HA2 0.441 4.401 3.960 -0.000 0.000 0.292 82 G HA3 0.441 4.401 3.960 -0.000 0.000 0.292 82 G C -1.838 172.809 174.900 -0.421 0.000 1.484 82 G CA -0.839 44.088 45.100 -0.288 0.000 0.813 82 G HN -0.096 nan 8.290 nan 0.000 0.515 83 F N 0.017 119.953 119.950 -0.024 0.000 2.495 83 F HA 0.680 5.207 4.527 -0.000 0.000 0.327 83 F C 0.202 175.987 175.800 -0.026 0.000 1.103 83 F CA -0.908 57.081 58.000 -0.020 0.000 0.949 83 F CB 2.714 41.705 39.000 -0.015 0.000 1.142 83 F HN 0.272 nan 8.300 nan 0.000 0.457 84 V N 4.800 124.819 119.914 0.175 0.000 2.487 84 V HA 0.454 4.573 4.120 -0.000 0.000 0.298 84 V C -0.266 175.888 176.094 0.099 0.000 1.028 84 V CA -0.710 61.644 62.300 0.090 0.000 0.860 84 V CB 1.808 33.652 31.823 0.035 0.000 0.991 84 V HN 0.531 nan 8.190 nan 0.000 0.427 85 I N 3.542 124.152 120.570 0.068 0.000 2.362 85 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 85 I C 0.372 176.534 176.117 0.075 0.000 0.994 85 I CA -0.164 61.178 61.300 0.070 0.000 1.158 85 I CB 1.923 39.955 38.000 0.053 0.000 1.315 85 I HN 0.458 nan 8.210 nan 0.000 0.451 86 T N 5.486 120.090 114.554 0.084 0.000 2.780 86 T HA 0.289 4.639 4.350 -0.000 0.000 0.294 86 T C -0.673 174.110 174.700 0.138 0.000 0.949 86 T CA 0.060 62.212 62.100 0.087 0.000 1.074 86 T CB -0.049 68.855 68.868 0.059 0.000 0.910 86 T HN 0.415 nan 8.240 nan 0.000 0.501 87 H N 1.374 120.453 119.070 0.015 0.000 3.046 87 H HA 0.448 5.004 4.556 -0.000 0.000 0.361 87 H C 0.032 175.383 175.328 0.038 0.000 1.235 87 H CA -0.474 55.591 56.048 0.028 0.000 1.146 87 H CB 1.541 31.315 29.762 0.021 0.000 1.859 87 H HN 0.802 nan 8.280 nan 0.000 0.548 88 G N 0.328 109.181 108.800 0.090 0.000 2.569 88 G HA2 0.202 4.161 3.960 -0.000 0.000 0.249 88 G HA3 0.202 4.161 3.960 -0.000 0.000 0.249 88 G C 1.023 176.129 174.900 0.343 0.000 1.216 88 G CA 0.280 45.477 45.100 0.162 0.000 0.845 88 G HN 0.662 nan 8.290 nan 0.000 0.568 89 T N -1.248 113.471 114.554 0.275 0.000 3.043 89 T HA -0.006 4.344 4.350 -0.000 0.000 0.263 89 T C 1.730 176.646 174.700 0.360 0.000 1.094 89 T CA 1.209 63.546 62.100 0.395 0.000 1.127 89 T CB -0.026 69.101 68.868 0.432 0.000 0.905 89 T HN 0.486 nan 8.240 nan 0.000 0.490 90 E N 2.167 122.508 120.200 0.235 0.000 2.049 90 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 90 E C 2.092 178.813 176.600 0.203 0.000 1.007 90 E CA 2.066 58.569 56.400 0.171 0.000 0.809 90 E CB -0.394 29.373 29.700 0.113 0.000 0.749 90 E HN 0.814 nan 8.360 nan 0.000 0.450 91 T N -2.611 112.105 114.554 0.270 0.000 3.132 91 T HA 0.255 4.604 4.350 -0.000 0.000 0.274 91 T C 1.327 176.195 174.700 0.280 0.000 1.011 91 T CA -0.050 62.222 62.100 0.286 0.000 0.899 91 T CB -0.012 69.037 68.868 0.301 0.000 1.089 91 T HN 0.018 nan 8.240 nan 0.000 0.543 92 M N 2.906 122.642 119.600 0.227 0.000 2.089 92 M HA -0.244 4.236 4.480 -0.000 0.000 0.257 92 M C 2.348 178.607 176.300 -0.069 0.000 1.071 92 M CA 2.526 57.763 55.300 -0.104 0.000 1.096 92 M CB -0.344 32.220 32.600 -0.060 0.000 1.330 92 M HN 0.479 nan 8.290 nan 0.000 0.403 93 E N -0.630 119.644 120.200 0.122 0.000 2.265 93 E HA -0.248 4.101 4.350 -0.000 0.000 0.196 93 E C 1.511 178.166 176.600 0.091 0.000 0.996 93 E CA 1.672 58.139 56.400 0.111 0.000 0.832 93 E CB -0.494 29.315 29.700 0.181 0.000 0.756 93 E HN 0.747 nan 8.360 nan 0.000 0.491 94 E N 0.625 120.907 120.200 0.138 0.000 2.021 94 E HA -0.070 4.280 4.350 -0.000 0.000 0.189 94 E C 2.156 178.716 176.600 -0.067 0.000 0.980 94 E CA 1.573 58.083 56.400 0.184 0.000 0.803 94 E CB -0.050 29.904 29.700 0.424 0.000 0.766 94 E HN 0.222 nan 8.360 nan 0.000 0.449 95 T N 1.334 115.846 114.554 -0.069 0.000 2.737 95 T HA -0.238 4.112 4.350 -0.000 0.000 0.269 95 T C 1.957 176.468 174.700 -0.314 0.000 1.040 95 T CA 1.335 63.203 62.100 -0.387 0.000 1.142 95 T CB -0.298 68.515 68.868 -0.090 0.000 0.861 95 T HN 0.243 nan 8.240 nan 0.000 0.456 96 A N 0.455 123.160 122.820 -0.193 0.000 1.902 96 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 96 A C 2.129 179.676 177.584 -0.062 0.000 1.181 96 A CA 1.452 53.409 52.037 -0.133 0.000 0.623 96 A CB -0.924 18.012 19.000 -0.106 0.000 0.818 96 A HN 0.541 nan 8.150 nan 0.000 0.443 97 Y N -0.889 119.303 120.300 -0.180 0.000 2.263 97 Y HA -0.119 4.430 4.550 -0.000 0.000 0.292 97 Y C 1.926 177.689 175.900 -0.228 0.000 1.130 97 Y CA 0.954 58.958 58.100 -0.161 0.000 1.179 97 Y CB -0.749 37.648 38.460 -0.105 0.000 0.998 97 Y HN 0.364 nan 8.280 nan 0.000 0.532 98 F N -0.026 119.590 119.950 -0.557 0.000 2.134 98 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 98 F C 1.910 177.408 175.800 -0.504 0.000 1.097 98 F CA 1.733 59.303 58.000 -0.716 0.000 1.264 98 F CB -0.425 37.858 39.000 -1.195 0.000 1.001 98 F HN 0.003 nan 8.300 nan 0.000 0.479 99 L N -0.231 120.823 121.223 -0.281 0.000 2.093 99 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 99 L C 2.109 178.817 176.870 -0.270 0.000 1.085 99 L CA 1.443 56.136 54.840 -0.245 0.000 0.755 99 L CB -0.866 41.110 42.059 -0.138 0.000 0.904 99 L HN 0.091 nan 8.230 nan 0.000 0.435 100 D N 0.451 120.714 120.400 -0.229 0.000 2.228 100 D HA -0.182 4.458 4.640 -0.000 0.000 0.203 100 D C 2.055 178.244 176.300 -0.186 0.000 0.988 100 D CA 1.313 55.221 54.000 -0.153 0.000 0.864 100 D CB 0.106 40.889 40.800 -0.029 0.000 0.928 100 D HN 0.259 nan 8.370 nan 0.000 0.469 101 L N -1.072 119.914 121.223 -0.395 0.000 2.590 101 L HA 0.128 4.468 4.340 -0.000 0.000 0.227 101 L C 1.827 178.489 176.870 -0.346 0.000 1.099 101 L CA 0.990 55.598 54.840 -0.387 0.000 0.872 101 L CB 0.260 41.923 42.059 -0.660 0.000 1.088 101 L HN 0.088 nan 8.230 nan 0.000 0.479 102 T N -5.073 109.208 114.554 -0.455 0.000 2.959 102 T HA 0.200 4.550 4.350 -0.000 0.000 0.254 102 T C 0.621 175.189 174.700 -0.221 0.000 1.003 102 T CA -0.126 61.744 62.100 -0.383 0.000 0.950 102 T CB 0.070 68.548 68.868 -0.651 0.000 1.090 102 T HN -0.141 nan 8.240 nan 0.000 0.503 103 V N 2.978 122.778 119.914 -0.189 0.000 2.655 103 V HA 0.259 4.379 4.120 -0.000 0.000 0.300 103 V C 0.746 176.798 176.094 -0.070 0.000 1.044 103 V CA -0.023 62.207 62.300 -0.117 0.000 1.095 103 V CB 0.988 32.746 31.823 -0.107 0.000 0.952 103 V HN 0.337 nan 8.190 nan 0.000 0.485 104 K N 2.201 122.573 120.400 -0.046 0.000 2.478 104 K HA 0.220 4.540 4.320 -0.000 0.000 0.205 104 K C -0.079 176.523 176.600 0.003 0.000 1.033 104 K CA -0.054 56.218 56.287 -0.025 0.000 1.091 104 K CB 0.588 33.070 32.500 -0.030 0.000 0.844 104 K HN 0.631 nan 8.250 nan 0.000 0.507 105 c N 3.181 121.793 118.600 0.020 0.000 2.452 105 c HA 0.137 4.707 4.570 -0.000 0.000 0.379 105 c C 1.549 175.671 174.090 0.054 0.000 1.275 105 c CA -0.520 55.845 56.329 0.060 0.000 2.056 105 c CB 0.234 42.821 42.510 0.129 0.000 2.506 105 c HN 0.557 nan 8.230 nan 0.000 0.560 106 D N 3.593 124.020 120.400 0.045 0.000 2.123 106 D HA -0.070 4.569 4.640 -0.000 0.000 0.200 106 D C 0.490 176.810 176.300 0.033 0.000 0.976 106 D CA 0.957 54.976 54.000 0.031 0.000 0.831 106 D CB -0.374 40.435 40.800 0.015 0.000 0.974 106 D HN 0.550 nan 8.370 nan 0.000 0.469 107 K N 1.727 122.155 120.400 0.046 0.000 2.455 107 K HA 0.111 4.431 4.320 -0.000 0.000 0.269 107 K C -2.292 174.345 176.600 0.061 0.000 0.972 107 K CA -1.173 55.136 56.287 0.038 0.000 0.938 107 K CB -0.785 31.730 32.500 0.024 0.000 0.931 107 K HN 0.084 nan 8.250 nan 0.000 0.507 108 P HA 0.086 nan 4.420 nan 0.000 0.271 108 P C -0.771 176.590 177.300 0.102 0.000 1.220 108 P CA -0.197 62.922 63.100 0.032 0.000 0.768 108 P CB 0.583 32.286 31.700 0.005 0.000 0.848 109 V N 5.072 125.033 119.914 0.078 0.000 2.376 109 V HA 0.290 4.410 4.120 -0.000 0.000 0.287 109 V C 0.007 176.115 176.094 0.024 0.000 1.015 109 V CA -0.540 61.822 62.300 0.103 0.000 0.834 109 V CB 1.926 33.771 31.823 0.036 0.000 1.001 109 V HN 0.226 nan 8.190 nan 0.000 0.428 110 V N 6.074 126.008 119.914 0.034 0.000 2.555 110 V HA 0.567 4.687 4.120 -0.000 0.000 0.302 110 V C -0.044 176.036 176.094 -0.023 0.000 1.038 110 V CA -0.555 61.738 62.300 -0.012 0.000 0.887 110 V CB 2.010 33.824 31.823 -0.015 0.000 0.991 110 V HN 0.795 nan 8.190 nan 0.000 0.434 111 M N 4.410 123.970 119.600 -0.068 0.000 2.508 111 M HA 0.780 5.260 4.480 -0.000 0.000 0.327 111 M C -0.929 175.309 176.300 -0.103 0.000 1.160 111 M CA -0.808 54.443 55.300 -0.082 0.000 0.980 111 M CB 2.201 34.712 32.600 -0.147 0.000 1.693 111 M HN 0.482 nan 8.290 nan 0.000 0.452 112 V N 1.043 120.918 119.914 -0.066 0.000 3.147 112 V HA 1.004 5.124 4.120 -0.000 0.000 0.306 112 V C -0.936 175.142 176.094 -0.026 0.000 1.209 112 V CA -0.072 62.183 62.300 -0.074 0.000 1.023 112 V CB 2.432 34.231 31.823 -0.040 0.000 1.059 112 V HN 1.003 nan 8.190 nan 0.000 0.435 113 G N 2.285 111.069 108.800 -0.027 0.000 2.815 113 G HA2 0.974 4.933 3.960 -0.000 0.000 0.305 113 G HA3 0.974 4.933 3.960 -0.000 0.000 0.305 113 G C -1.137 173.802 174.900 0.066 0.000 1.277 113 G CA -0.198 44.927 45.100 0.041 0.000 0.795 113 G HN 1.733 nan 8.290 nan 0.000 0.528 114 A N -0.894 121.986 122.820 0.099 0.000 2.520 114 A HA 0.629 4.949 4.320 -0.000 0.000 0.298 114 A C 0.211 177.869 177.584 0.123 0.000 1.051 114 A CA -0.495 51.605 52.037 0.105 0.000 0.690 114 A CB 1.711 20.761 19.000 0.083 0.000 1.281 114 A HN 0.463 nan 8.150 nan 0.000 0.402 115 M N 0.522 120.197 119.600 0.124 0.000 2.509 115 M HA 0.163 4.643 4.480 -0.000 0.000 0.250 115 M C 0.579 176.925 176.300 0.076 0.000 1.132 115 M CA 0.979 56.345 55.300 0.110 0.000 1.080 115 M CB -0.552 32.114 32.600 0.109 0.000 1.408 115 M HN 0.675 nan 8.290 nan 0.000 0.484 116 R N 1.105 121.648 120.500 0.071 0.000 2.562 116 R HA 0.406 4.746 4.340 -0.000 0.000 0.298 116 R C -2.320 174.009 176.300 0.049 0.000 0.961 116 R CA -1.669 54.463 56.100 0.053 0.000 0.881 116 R CB 1.305 31.635 30.300 0.049 0.000 1.159 116 R HN -0.040 nan 8.270 nan 0.000 0.450 117 P HA -0.070 nan 4.420 nan 0.000 0.266 117 P C 0.415 177.735 177.300 0.034 0.000 1.195 117 P CA 0.179 63.299 63.100 0.034 0.000 0.768 117 P CB 0.881 32.597 31.700 0.026 0.000 0.838 118 S N 0.944 116.664 115.700 0.034 0.000 2.493 118 S HA -0.134 4.336 4.470 -0.000 0.000 0.243 118 S C 1.338 175.954 174.600 0.026 0.000 0.991 118 S CA 1.547 59.767 58.200 0.034 0.000 0.957 118 S CB -1.392 61.828 63.200 0.034 0.000 0.756 118 S HN 0.654 nan 8.310 nan 0.000 0.521 119 T N -0.541 114.027 114.554 0.022 0.000 3.040 119 T HA 0.239 4.589 4.350 -0.000 0.000 0.250 119 T C 0.843 175.552 174.700 0.015 0.000 1.058 119 T CA 0.128 62.238 62.100 0.016 0.000 0.988 119 T CB -0.257 68.619 68.868 0.014 0.000 0.993 119 T HN 0.522 nan 8.240 nan 0.000 0.519 120 S N 2.807 118.518 115.700 0.018 0.000 2.603 120 S HA 0.513 4.983 4.470 -0.000 0.000 0.268 120 S C 0.586 175.194 174.600 0.014 0.000 1.317 120 S CA -1.119 57.090 58.200 0.016 0.000 1.012 120 S CB 0.187 63.399 63.200 0.019 0.000 0.926 120 S HN 0.560 nan 8.310 nan 0.000 0.539 121 M N 1.047 120.653 119.600 0.009 0.000 2.245 121 M HA 0.333 4.813 4.480 -0.000 0.000 0.330 121 M C 0.257 176.563 176.300 0.009 0.000 1.098 121 M CA 0.075 55.379 55.300 0.006 0.000 1.172 121 M CB -0.314 32.287 32.600 0.002 0.000 1.467 121 M HN 0.777 nan 8.290 nan 0.000 0.454 122 S N -0.150 115.553 115.700 0.004 0.000 3.641 122 S HA -0.109 4.361 4.470 -0.000 0.000 0.346 122 S C 0.259 174.873 174.600 0.023 0.000 1.074 122 S CA 0.540 58.744 58.200 0.007 0.000 1.026 122 S CB -1.922 61.282 63.200 0.006 0.000 0.908 122 S HN 1.097 nan 8.310 nan 0.000 0.479 123 A N 1.385 124.220 122.820 0.026 0.000 2.477 123 A HA 0.386 4.706 4.320 -0.000 0.000 0.246 123 A C 1.245 178.866 177.584 0.062 0.000 1.078 123 A CA 0.267 52.329 52.037 0.042 0.000 0.770 123 A CB 0.267 19.291 19.000 0.039 0.000 1.011 123 A HN 0.547 nan 8.150 nan 0.000 0.494 124 D N 2.556 123.004 120.400 0.079 0.000 2.333 124 D HA -0.012 4.628 4.640 -0.000 0.000 0.208 124 D C 1.461 177.836 176.300 0.124 0.000 0.984 124 D CA 0.972 55.039 54.000 0.112 0.000 0.873 124 D CB -0.687 40.181 40.800 0.114 0.000 0.935 124 D HN 0.544 nan 8.370 nan 0.000 0.521 125 G N 2.026 110.886 108.800 0.099 0.000 2.446 125 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 125 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 125 G C -0.550 174.418 174.900 0.112 0.000 1.168 125 G CA 0.775 45.931 45.100 0.093 0.000 0.771 125 G HN 0.338 nan 8.290 nan 0.000 0.551 126 P HA -0.139 nan 4.420 nan 0.000 0.214 126 P C 1.567 179.010 177.300 0.238 0.000 1.163 126 P CA 0.780 63.967 63.100 0.145 0.000 0.889 126 P CB -0.129 31.636 31.700 0.108 0.000 0.790 127 F N -0.022 119.959 119.950 0.052 0.000 2.259 127 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 127 F C 1.801 177.673 175.800 0.119 0.000 1.088 127 F CA 1.031 59.074 58.000 0.072 0.000 1.358 127 F CB -0.890 38.123 39.000 0.021 0.000 1.040 127 F HN -0.175 nan 8.300 nan 0.000 0.505 128 N N 0.517 119.283 118.700 0.110 0.000 2.084 128 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 128 N C 1.989 177.493 175.510 -0.009 0.000 1.030 128 N CA 1.344 54.391 53.050 -0.004 0.000 0.849 128 N CB -0.910 37.599 38.487 0.036 0.000 1.012 128 N HN 0.291 nan 8.380 nan 0.000 0.423 129 L N 0.397 121.653 121.223 0.056 0.000 2.042 129 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 129 L C 2.142 179.037 176.870 0.042 0.000 1.076 129 L CA 1.555 56.424 54.840 0.048 0.000 0.749 129 L CB -1.068 41.036 42.059 0.076 0.000 0.893 129 L HN 0.207 nan 8.230 nan 0.000 0.432 130 Y N 0.561 120.841 120.300 -0.033 0.000 2.097 130 Y HA -0.293 4.257 4.550 -0.000 0.000 0.282 130 Y C 2.339 178.164 175.900 -0.125 0.000 1.152 130 Y CA 2.422 60.497 58.100 -0.042 0.000 1.136 130 Y CB -0.514 37.971 38.460 0.042 0.000 0.975 130 Y HN 0.399 nan 8.280 nan 0.000 0.498 131 N N -0.196 118.412 118.700 -0.153 0.000 2.381 131 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 131 N C 1.843 177.229 175.510 -0.207 0.000 1.025 131 N CA 0.594 53.488 53.050 -0.260 0.000 0.888 131 N CB -0.223 38.061 38.487 -0.338 0.000 0.965 131 N HN 0.481 nan 8.380 nan 0.000 0.438 132 A N 0.527 123.257 122.820 -0.150 0.000 1.897 132 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 132 A C 2.313 179.827 177.584 -0.117 0.000 1.181 132 A CA 0.912 52.884 52.037 -0.108 0.000 0.620 132 A CB -0.522 18.437 19.000 -0.067 0.000 0.821 132 A HN 0.085 nan 8.150 nan 0.000 0.443 133 V N -0.394 119.428 119.914 -0.153 0.000 2.427 133 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 133 V C 2.548 178.524 176.094 -0.197 0.000 1.051 133 V CA 1.762 63.967 62.300 -0.158 0.000 1.048 133 V CB -0.637 31.087 31.823 -0.165 0.000 0.666 133 V HN 0.355 nan 8.190 nan 0.000 0.456 134 V N 0.116 119.854 119.914 -0.293 0.000 2.287 134 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 134 V C 2.605 178.616 176.094 -0.138 0.000 1.053 134 V CA 2.766 64.910 62.300 -0.259 0.000 1.027 134 V CB -0.971 30.663 31.823 -0.315 0.000 0.646 134 V HN 0.620 nan 8.190 nan 0.000 0.447 135 T N 0.410 114.893 114.554 -0.119 0.000 2.684 135 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 135 T C 2.007 176.694 174.700 -0.021 0.000 1.036 135 T CA 1.673 63.744 62.100 -0.049 0.000 1.148 135 T CB -0.472 68.368 68.868 -0.046 0.000 0.863 135 T HN 0.575 nan 8.240 nan 0.000 0.436 136 A N 1.158 123.950 122.820 -0.046 0.000 2.015 136 A HA 0.267 4.587 4.320 -0.000 0.000 0.219 136 A C 2.403 179.959 177.584 -0.046 0.000 1.163 136 A CA 1.525 53.541 52.037 -0.036 0.000 0.646 136 A CB -0.705 18.270 19.000 -0.040 0.000 0.806 136 A HN 0.509 nan 8.150 nan 0.000 0.448 137 A N -0.958 121.826 122.820 -0.061 0.000 2.251 137 A HA 0.151 4.470 4.320 -0.000 0.000 0.209 137 A C 0.633 178.198 177.584 -0.033 0.000 1.187 137 A CA 0.269 52.272 52.037 -0.058 0.000 0.823 137 A CB -0.162 18.794 19.000 -0.074 0.000 0.846 137 A HN 0.364 nan 8.150 nan 0.000 0.486 138 D N 0.187 120.581 120.400 -0.010 0.000 2.295 138 D HA 0.148 4.788 4.640 -0.000 0.000 0.248 138 D C 0.955 177.270 176.300 0.025 0.000 1.154 138 D CA -0.096 53.917 54.000 0.022 0.000 0.857 138 D CB 1.115 41.957 40.800 0.070 0.000 1.117 138 D HN 0.200 nan 8.370 nan 0.000 0.468 139 K N 2.699 123.108 120.400 0.015 0.000 2.103 139 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 139 K C 1.579 178.177 176.600 -0.002 0.000 1.048 139 K CA 1.342 57.630 56.287 0.001 0.000 0.930 139 K CB 0.059 32.560 32.500 0.001 0.000 0.716 139 K HN 0.463 nan 8.250 nan 0.000 0.444 140 A N -0.069 122.769 122.820 0.030 0.000 2.172 140 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 140 A C 1.851 179.354 177.584 -0.135 0.000 1.154 140 A CA 1.461 53.497 52.037 -0.002 0.000 0.701 140 A CB -0.163 18.916 19.000 0.131 0.000 0.789 140 A HN 0.252 nan 8.150 nan 0.000 0.465 141 S N -0.227 115.449 115.700 -0.040 0.000 2.496 141 S HA 0.341 4.811 4.470 -0.000 0.000 0.224 141 S C 1.150 175.669 174.600 -0.135 0.000 0.996 141 S CA 0.293 58.429 58.200 -0.106 0.000 0.927 141 S CB -0.295 62.944 63.200 0.064 0.000 0.774 141 S HN 0.749 nan 8.310 nan 0.000 0.524 142 A N 2.206 124.971 122.820 -0.090 0.000 2.483 142 A HA 0.336 4.656 4.320 -0.000 0.000 0.238 142 A C 0.755 178.293 177.584 -0.077 0.000 1.070 142 A CA -0.241 51.758 52.037 -0.064 0.000 0.770 142 A CB -0.101 18.876 19.000 -0.039 0.000 1.008 142 A HN 0.458 nan 8.150 nan 0.000 0.497 143 N N -0.057 118.624 118.700 -0.032 0.000 2.850 143 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 143 N C 0.264 175.782 175.510 0.014 0.000 1.060 143 N CA 1.527 54.591 53.050 0.023 0.000 0.825 143 N CB -0.783 37.708 38.487 0.006 0.000 1.132 143 N HN 0.819 nan 8.380 nan 0.000 0.564 144 R N 0.717 121.145 120.500 -0.120 0.000 2.546 144 R HA 0.371 4.711 4.340 -0.000 0.000 0.320 144 R C 1.185 177.216 176.300 -0.448 0.000 1.021 144 R CA 0.448 56.426 56.100 -0.202 0.000 1.088 144 R CB 0.621 30.776 30.300 -0.240 0.000 1.278 144 R HN 0.316 nan 8.270 nan 0.000 0.557 145 G N 0.828 109.241 108.800 -0.644 0.000 2.828 145 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.463 145 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.463 145 G C -0.263 174.443 174.900 -0.323 0.000 1.394 145 G CA -0.798 43.817 45.100 -0.808 0.000 0.862 145 G HN 0.024 nan 8.290 nan 0.000 0.540 146 V N 0.949 120.729 119.914 -0.223 0.000 2.599 146 V HA 0.373 4.493 4.120 -0.000 0.000 0.300 146 V C 1.157 177.181 176.094 -0.118 0.000 1.034 146 V CA 0.614 62.834 62.300 -0.133 0.000 1.115 146 V CB 0.412 32.166 31.823 -0.115 0.000 0.934 146 V HN 0.646 nan 8.190 nan 0.000 0.485 147 L N 5.376 126.546 121.223 -0.090 0.000 2.322 147 L HA 0.755 5.095 4.340 -0.000 0.000 0.269 147 L C -0.606 176.210 176.870 -0.089 0.000 1.012 147 L CA -0.934 53.860 54.840 -0.076 0.000 0.815 147 L CB 1.978 44.011 42.059 -0.043 0.000 1.295 147 L HN 0.266 nan 8.230 nan 0.000 0.438 148 V N 1.840 121.693 119.914 -0.101 0.000 2.531 148 V HA 0.403 4.523 4.120 -0.000 0.000 0.301 148 V C -0.476 175.536 176.094 -0.137 0.000 1.034 148 V CA -0.575 61.633 62.300 -0.152 0.000 0.865 148 V CB 2.281 33.979 31.823 -0.208 0.000 0.995 148 V HN 0.418 nan 8.190 nan 0.000 0.424 149 V N 6.632 126.463 119.914 -0.138 0.000 2.357 149 V HA 0.635 4.755 4.120 -0.000 0.000 0.284 149 V C -0.183 175.841 176.094 -0.116 0.000 1.018 149 V CA -0.213 62.018 62.300 -0.114 0.000 0.841 149 V CB 1.450 33.212 31.823 -0.101 0.000 0.991 149 V HN 0.756 nan 8.190 nan 0.000 0.437 150 M N 3.282 122.835 119.600 -0.078 0.000 2.520 150 M HA 0.437 4.917 4.480 -0.000 0.000 0.283 150 M C 0.155 176.480 176.300 0.042 0.000 1.237 150 M CA -0.811 54.477 55.300 -0.020 0.000 0.885 150 M CB 1.491 34.088 32.600 -0.004 0.000 1.727 150 M HN 0.634 nan 8.290 nan 0.000 0.468 151 N N 2.345 121.091 118.700 0.077 0.000 2.699 151 N HA -0.200 4.540 4.740 -0.000 0.000 0.256 151 N C -0.756 174.819 175.510 0.109 0.000 0.993 151 N CA 1.463 54.581 53.050 0.114 0.000 0.759 151 N CB -0.845 37.727 38.487 0.142 0.000 0.906 151 N HN 0.750 nan 8.380 nan 0.000 0.541 152 D N -2.395 118.032 120.400 0.046 0.000 3.059 152 D HA -0.177 4.463 4.640 -0.000 0.000 0.220 152 D C -0.556 175.791 176.300 0.079 0.000 1.169 152 D CA 1.786 55.816 54.000 0.049 0.000 0.902 152 D CB -1.695 39.196 40.800 0.151 0.000 1.116 152 D HN 0.553 nan 8.370 nan 0.000 0.417 153 T N -0.533 114.031 114.554 0.017 0.000 2.876 153 T HA 0.596 4.946 4.350 -0.000 0.000 0.289 153 T C 0.124 174.749 174.700 -0.125 0.000 1.014 153 T CA -0.670 61.388 62.100 -0.070 0.000 0.986 153 T CB 2.789 71.642 68.868 -0.024 0.000 1.021 153 T HN -0.146 nan 8.240 nan 0.000 0.458 154 V N 4.234 124.031 119.914 -0.194 0.000 2.370 154 V HA 0.524 4.644 4.120 -0.000 0.000 0.279 154 V C -0.447 175.589 176.094 -0.097 0.000 1.029 154 V CA -0.647 61.581 62.300 -0.119 0.000 0.870 154 V CB 0.626 32.395 31.823 -0.090 0.000 0.984 154 V HN 0.660 nan 8.190 nan 0.000 0.451 155 L N 4.219 125.403 121.223 -0.064 0.000 2.362 155 L HA 0.583 4.923 4.340 -0.000 0.000 0.271 155 L C -0.224 176.623 176.870 -0.038 0.000 1.002 155 L CA -0.809 54.005 54.840 -0.044 0.000 0.818 155 L CB 2.139 44.183 42.059 -0.026 0.000 1.298 155 L HN 0.789 nan 8.230 nan 0.000 0.420 156 D N 0.597 120.981 120.400 -0.026 0.000 2.304 156 D HA 0.247 4.887 4.640 -0.000 0.000 0.247 156 D C 1.234 177.513 176.300 -0.035 0.000 1.089 156 D CA -0.356 53.619 54.000 -0.041 0.000 0.910 156 D CB 1.672 42.450 40.800 -0.038 0.000 1.199 156 D HN 0.597 nan 8.370 nan 0.000 0.426 157 G N 1.478 110.253 108.800 -0.041 0.000 2.462 157 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 157 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 157 G C 1.452 176.358 174.900 0.011 0.000 1.121 157 G CA 0.553 45.646 45.100 -0.012 0.000 0.758 157 G HN 0.590 nan 8.290 nan 0.000 0.559 158 R N -0.121 120.372 120.500 -0.011 0.000 2.055 158 R HA -0.022 4.318 4.340 -0.000 0.000 0.226 158 R C 1.882 178.072 176.300 -0.184 0.000 1.135 158 R CA 1.551 57.544 56.100 -0.179 0.000 0.959 158 R CB -0.225 30.017 30.300 -0.098 0.000 0.854 158 R HN 0.237 nan 8.270 nan 0.000 0.431 159 D N -0.077 120.291 120.400 -0.053 0.000 2.348 159 D HA -0.015 4.625 4.640 -0.000 0.000 0.211 159 D C -0.051 176.261 176.300 0.020 0.000 0.998 159 D CA 0.054 54.055 54.000 0.002 0.000 0.873 159 D CB 0.367 41.220 40.800 0.088 0.000 0.925 159 D HN -0.040 nan 8.370 nan 0.000 0.524 160 V N 0.104 120.033 119.914 0.025 0.000 2.740 160 V HA 0.377 4.497 4.120 -0.000 0.000 0.303 160 V C 0.105 176.274 176.094 0.126 0.000 1.054 160 V CA 0.670 63.022 62.300 0.086 0.000 1.106 160 V CB 1.221 33.092 31.823 0.080 0.000 0.957 160 V HN 0.177 nan 8.190 nan 0.000 0.486 161 T N 5.271 119.925 114.554 0.167 0.000 2.853 161 T HA 0.339 4.689 4.350 -0.000 0.000 0.311 161 T C -0.909 173.804 174.700 0.021 0.000 1.307 161 T CA -0.802 61.375 62.100 0.128 0.000 1.019 161 T CB 1.494 70.393 68.868 0.053 0.000 1.264 161 T HN 0.864 nan 8.240 nan 0.000 0.497 162 K N 1.763 122.088 120.400 -0.125 0.000 2.339 162 K HA 0.405 4.725 4.320 -0.000 0.000 0.286 162 K C 0.560 177.011 176.600 -0.248 0.000 1.050 162 K CA 0.013 56.021 56.287 -0.465 0.000 0.956 162 K CB 0.613 32.870 32.500 -0.405 0.000 0.990 162 K HN 0.609 nan 8.250 nan 0.000 0.475 163 T N 2.655 117.053 114.554 -0.260 0.000 3.000 163 T HA 0.063 4.413 4.350 -0.000 0.000 0.248 163 T C -0.195 174.443 174.700 -0.103 0.000 1.034 163 T CA 0.052 62.075 62.100 -0.128 0.000 1.060 163 T CB 0.093 68.907 68.868 -0.091 0.000 0.983 163 T HN 0.611 nan 8.240 nan 0.000 0.482 164 N N 0.154 118.774 118.700 -0.134 0.000 2.284 164 N HA 0.134 4.874 4.740 -0.000 0.000 0.289 164 N C 0.813 176.267 175.510 -0.093 0.000 1.179 164 N CA 0.061 53.059 53.050 -0.086 0.000 0.774 164 N CB 2.220 40.671 38.487 -0.060 0.000 1.548 164 N HN 0.077 nan 8.380 nan 0.000 0.473 165 T N -2.128 112.391 114.554 -0.059 0.000 3.035 165 T HA -0.041 4.308 4.350 -0.000 0.000 0.268 165 T C 1.292 175.972 174.700 -0.034 0.000 1.109 165 T CA 1.831 63.902 62.100 -0.048 0.000 1.119 165 T CB -0.277 68.572 68.868 -0.032 0.000 0.900 165 T HN 0.688 nan 8.240 nan 0.000 0.503 166 T N -3.027 111.511 114.554 -0.027 0.000 3.092 166 T HA 0.179 4.529 4.350 -0.000 0.000 0.273 166 T C 0.020 174.722 174.700 0.004 0.000 0.898 166 T CA -0.374 61.722 62.100 -0.006 0.000 0.868 166 T CB -0.087 68.781 68.868 -0.001 0.000 1.228 166 T HN 0.214 nan 8.240 nan 0.000 0.555 167 D N 2.868 123.264 120.400 -0.006 0.000 2.424 167 D HA 0.092 4.731 4.640 -0.000 0.000 0.244 167 D C 1.880 178.200 176.300 0.033 0.000 1.134 167 D CA 0.251 54.257 54.000 0.011 0.000 0.881 167 D CB 1.955 42.757 40.800 0.002 0.000 1.191 167 D HN 0.174 nan 8.370 nan 0.000 0.445 168 V N 2.366 122.313 119.914 0.055 0.000 2.867 168 V HA -0.057 4.063 4.120 -0.000 0.000 0.260 168 V C 1.483 177.643 176.094 0.109 0.000 1.099 168 V CA 1.675 64.028 62.300 0.089 0.000 1.122 168 V CB -0.911 30.966 31.823 0.090 0.000 0.708 168 V HN 0.542 nan 8.190 nan 0.000 0.490 169 A N -0.339 122.530 122.820 0.081 0.000 2.423 169 A HA 0.211 4.531 4.320 -0.000 0.000 0.246 169 A C 1.969 179.595 177.584 0.071 0.000 1.278 169 A CA 0.735 52.829 52.037 0.095 0.000 0.903 169 A CB -0.558 18.489 19.000 0.079 0.000 0.997 169 A HN 0.491 nan 8.150 nan 0.000 0.510 170 T N -0.616 113.947 114.554 0.016 0.000 2.778 170 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 170 T C 0.184 174.769 174.700 -0.192 0.000 1.050 170 T CA 1.081 63.106 62.100 -0.125 0.000 1.137 170 T CB -0.623 68.089 68.868 -0.260 0.000 0.860 170 T HN 0.298 nan 8.240 nan 0.000 0.468 171 F N 2.420 122.389 119.950 0.032 0.000 2.420 171 F HA 0.491 5.018 4.527 -0.000 0.000 0.352 171 F C 0.667 176.482 175.800 0.024 0.000 1.108 171 F CA -0.385 57.630 58.000 0.024 0.000 1.162 171 F CB 0.858 39.869 39.000 0.018 0.000 1.118 171 F HN -0.097 nan 8.300 nan 0.000 0.510 172 K N 1.483 121.984 120.400 0.167 0.000 2.508 172 K HA 0.385 4.705 4.320 -0.000 0.000 0.260 172 K C -1.129 175.527 176.600 0.094 0.000 0.949 172 K CA -1.016 55.338 56.287 0.112 0.000 0.834 172 K CB 2.163 34.706 32.500 0.072 0.000 1.365 172 K HN 0.251 nan 8.250 nan 0.000 0.437 173 S N 1.838 117.582 115.700 0.073 0.000 2.642 173 S HA 0.030 4.500 4.470 -0.000 0.000 0.309 173 S C 1.446 176.076 174.600 0.050 0.000 1.125 173 S CA -0.555 57.684 58.200 0.065 0.000 1.055 173 S CB -0.049 63.189 63.200 0.064 0.000 1.157 173 S HN 0.507 nan 8.310 nan 0.000 0.513 174 V N 1.244 121.177 119.914 0.032 0.000 2.720 174 V HA -0.104 4.016 4.120 -0.000 0.000 0.256 174 V C 1.376 177.444 176.094 -0.043 0.000 1.082 174 V CA 1.339 63.640 62.300 0.003 0.000 1.101 174 V CB -0.430 31.392 31.823 -0.002 0.000 0.693 174 V HN 0.625 nan 8.190 nan 0.000 0.479 175 N N -1.129 117.532 118.700 -0.065 0.000 2.482 175 N HA 0.109 4.849 4.740 -0.000 0.000 0.179 175 N C 1.268 176.527 175.510 -0.418 0.000 1.039 175 N CA 1.168 54.062 53.050 -0.259 0.000 0.884 175 N CB 0.232 38.526 38.487 -0.322 0.000 1.113 175 N HN 0.631 nan 8.380 nan 0.000 0.440 176 Y N 0.028 120.336 120.300 0.013 0.000 2.432 176 Y HA 0.392 4.942 4.550 -0.000 0.000 0.252 176 Y C 1.190 177.101 175.900 0.019 0.000 1.097 176 Y CA 0.176 58.285 58.100 0.015 0.000 1.250 176 Y CB 0.902 39.368 38.460 0.010 0.000 1.245 176 Y HN 0.015 nan 8.280 nan 0.000 0.522 177 G N 1.297 110.178 108.800 0.134 0.000 2.707 177 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 177 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 177 G C -2.943 171.991 174.900 0.057 0.000 1.315 177 G CA -1.081 44.074 45.100 0.091 0.000 0.832 177 G HN -0.055 nan 8.290 nan 0.000 0.573 178 P HA 0.484 nan 4.420 nan 0.000 0.276 178 P C 0.744 177.993 177.300 -0.085 0.000 1.261 178 P CA -0.573 62.470 63.100 -0.096 0.000 0.800 178 P CB 0.818 32.340 31.700 -0.297 0.000 1.066 179 L N -0.520 120.661 121.223 -0.070 0.000 2.249 179 L HA 0.364 4.704 4.340 -0.000 0.000 0.207 179 L C 1.410 178.296 176.870 0.026 0.000 1.090 179 L CA 1.276 56.143 54.840 0.045 0.000 0.802 179 L CB -1.218 40.932 42.059 0.150 0.000 0.947 179 L HN 0.681 nan 8.230 nan 0.000 0.453 180 G N -3.026 105.637 108.800 -0.228 0.000 2.523 180 G HA2 0.424 4.384 3.960 -0.000 0.000 0.291 180 G HA3 0.424 4.384 3.960 -0.000 0.000 0.291 180 G C -2.107 172.458 174.900 -0.559 0.000 1.450 180 G CA -0.461 44.419 45.100 -0.367 0.000 0.790 180 G HN -0.207 nan 8.290 nan 0.000 0.496 181 Y N -0.617 119.607 120.300 -0.127 0.000 2.446 181 Y HA 0.663 5.213 4.550 -0.000 0.000 0.345 181 Y C 0.431 176.280 175.900 -0.085 0.000 0.984 181 Y CA -0.737 57.321 58.100 -0.070 0.000 1.058 181 Y CB 2.241 40.692 38.460 -0.015 0.000 1.220 181 Y HN 0.383 nan 8.280 nan 0.000 0.455 182 I N 2.886 123.513 120.570 0.094 0.000 2.336 182 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 182 I C -0.838 175.368 176.117 0.148 0.000 0.991 182 I CA -0.407 60.919 61.300 0.043 0.000 1.227 182 I CB 0.992 38.963 38.000 -0.048 0.000 1.366 182 I HN 0.615 nan 8.210 nan 0.000 0.466 183 H N 6.368 125.470 119.070 0.054 0.000 2.823 183 H HA 0.333 4.889 4.556 -0.000 0.000 0.332 183 H C -0.204 175.179 175.328 0.092 0.000 0.980 183 H CA -0.449 55.649 56.048 0.084 0.000 1.286 183 H CB 0.722 30.521 29.762 0.061 0.000 1.541 183 H HN 0.615 nan 8.280 nan 0.000 0.521 184 N N 3.998 122.594 118.700 -0.173 0.000 2.740 184 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 184 N C 0.669 176.232 175.510 0.088 0.000 1.062 184 N CA 1.026 54.062 53.050 -0.024 0.000 0.704 184 N CB -0.860 37.623 38.487 -0.007 0.000 0.968 184 N HN 1.176 nan 8.380 nan 0.000 0.547 185 G N -0.766 108.098 108.800 0.107 0.000 2.155 185 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 185 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 185 G C -0.080 174.839 174.900 0.031 0.000 0.983 185 G CA 0.994 46.139 45.100 0.076 0.000 0.676 185 G HN 0.424 nan 8.290 nan 0.000 0.528 186 K N -0.008 120.419 120.400 0.044 0.000 2.259 186 K HA 0.722 5.042 4.320 -0.000 0.000 0.252 186 K C -0.042 176.555 176.600 -0.005 0.000 0.936 186 K CA -0.788 55.517 56.287 0.030 0.000 0.810 186 K CB 2.284 34.820 32.500 0.060 0.000 1.143 186 K HN 0.238 nan 8.250 nan 0.000 0.427 187 I N 1.124 121.656 120.570 -0.063 0.000 2.433 187 I HA 0.117 4.287 4.170 -0.000 0.000 0.292 187 I C -0.449 175.560 176.117 -0.179 0.000 1.001 187 I CA -0.796 60.384 61.300 -0.199 0.000 1.119 187 I CB 1.818 39.569 38.000 -0.415 0.000 1.289 187 I HN 0.463 nan 8.210 nan 0.000 0.438 188 D N 5.851 126.161 120.400 -0.150 0.000 2.467 188 D HA 0.212 4.852 4.640 -0.000 0.000 0.220 188 D C -1.078 175.174 176.300 -0.081 0.000 1.103 188 D CA -0.175 53.796 54.000 -0.047 0.000 0.886 188 D CB 0.256 41.077 40.800 0.036 0.000 1.025 188 D HN 0.130 nan 8.370 nan 0.000 0.514 189 Y N 1.924 122.240 120.300 0.026 0.000 2.336 189 Y HA 0.242 4.791 4.550 -0.000 0.000 0.335 189 Y C 1.414 177.324 175.900 0.017 0.000 1.046 189 Y CA 0.087 58.191 58.100 0.006 0.000 1.198 189 Y CB 1.520 39.977 38.460 -0.005 0.000 1.182 189 Y HN 0.396 nan 8.280 nan 0.000 0.502 190 Q N 2.523 122.437 119.800 0.190 0.000 2.140 190 Q HA 0.268 4.608 4.340 -0.000 0.000 0.227 190 Q C -0.163 175.896 176.000 0.098 0.000 0.798 190 Q CA -0.001 55.875 55.803 0.123 0.000 0.987 190 Q CB 1.209 30.011 28.738 0.106 0.000 1.161 190 Q HN 0.505 nan 8.270 nan 0.000 0.480 191 R N -0.270 120.296 120.500 0.110 0.000 2.739 191 R HA 0.575 4.915 4.340 -0.000 0.000 0.271 191 R C -1.043 175.278 176.300 0.034 0.000 1.010 191 R CA -0.363 55.776 56.100 0.064 0.000 0.897 191 R CB 1.854 32.190 30.300 0.059 0.000 1.236 191 R HN -0.098 nan 8.270 nan 0.000 0.466 192 T N 1.499 116.052 114.554 -0.002 0.000 2.982 192 T HA 0.517 4.867 4.350 -0.000 0.000 0.321 192 T C -2.678 172.012 174.700 -0.017 0.000 1.229 192 T CA -1.325 60.757 62.100 -0.030 0.000 1.044 192 T CB 1.420 70.256 68.868 -0.054 0.000 1.184 192 T HN 0.248 nan 8.240 nan 0.000 0.477 193 P HA 0.349 nan 4.420 nan 0.000 0.265 193 P C 0.074 177.384 177.300 0.016 0.000 1.193 193 P CA -0.240 62.862 63.100 0.003 0.000 0.765 193 P CB 0.624 32.349 31.700 0.042 0.000 0.823 194 A N 3.593 126.384 122.820 -0.048 0.000 1.956 194 A HA 0.034 4.354 4.320 -0.000 0.000 0.212 194 A C 1.066 178.618 177.584 -0.053 0.000 1.188 194 A CA 0.407 52.409 52.037 -0.059 0.000 0.675 194 A CB -0.140 18.800 19.000 -0.101 0.000 0.845 194 A HN 0.378 nan 8.150 nan 0.000 0.455 195 R N 1.637 122.112 120.500 -0.042 0.000 2.698 195 R HA 0.130 4.470 4.340 -0.000 0.000 0.266 195 R C -0.414 175.901 176.300 0.025 0.000 1.026 195 R CA 0.288 56.373 56.100 -0.025 0.000 1.102 195 R CB 0.159 30.470 30.300 0.019 0.000 0.978 195 R HN 0.423 nan 8.270 nan 0.000 0.436 196 K N 2.852 123.243 120.400 -0.015 0.000 2.270 196 K HA 0.152 4.472 4.320 -0.000 0.000 0.276 196 K C 0.052 176.732 176.600 0.135 0.000 1.023 196 K CA -0.246 56.018 56.287 -0.039 0.000 0.955 196 K CB 0.677 33.167 32.500 -0.017 0.000 0.975 196 K HN 0.698 nan 8.250 nan 0.000 0.471 197 H N -1.416 117.712 119.070 0.096 0.000 2.943 197 H HA 0.315 4.871 4.556 -0.000 0.000 0.323 197 H C 0.565 175.887 175.328 -0.008 0.000 1.296 197 H CA -0.232 55.845 56.048 0.050 0.000 1.155 197 H CB 0.265 30.043 29.762 0.027 0.000 1.882 197 H HN 0.728 nan 8.280 nan 0.000 0.553 198 T N -1.408 113.266 114.554 0.201 0.000 11.819 198 T HA -0.384 3.966 4.350 -0.000 0.000 0.359 198 T C 1.712 176.414 174.700 0.003 0.000 1.503 198 T CA 3.119 65.272 62.100 0.087 0.000 2.035 198 T CB -2.221 66.741 68.868 0.157 0.000 2.410 198 T HN 1.426 nan 8.240 nan 0.000 0.441 199 S N 1.366 117.068 115.700 0.004 0.000 2.595 199 S HA 0.075 4.545 4.470 -0.000 0.000 0.235 199 S C 1.035 175.595 174.600 -0.067 0.000 0.974 199 S CA 1.012 59.190 58.200 -0.037 0.000 0.942 199 S CB -0.186 63.000 63.200 -0.023 0.000 0.766 199 S HN 0.689 nan 8.310 nan 0.000 0.536 200 D N 1.865 122.213 120.400 -0.087 0.000 2.369 200 D HA 0.111 4.751 4.640 -0.000 0.000 0.211 200 D C 0.871 177.141 176.300 -0.050 0.000 1.077 200 D CA 0.402 54.352 54.000 -0.082 0.000 0.842 200 D CB 0.707 41.433 40.800 -0.123 0.000 0.947 200 D HN 0.630 nan 8.370 nan 0.000 0.509 201 T N -1.239 113.249 114.554 -0.110 0.000 2.934 201 T HA 0.405 4.755 4.350 -0.000 0.000 0.283 201 T C -2.157 172.301 174.700 -0.403 0.000 1.005 201 T CA -1.555 60.364 62.100 -0.301 0.000 1.041 201 T CB 2.620 71.293 68.868 -0.325 0.000 1.042 201 T HN -0.282 nan 8.240 nan 0.000 0.505 202 P HA 0.266 nan 4.420 nan 0.000 0.261 202 P C -0.492 176.470 177.300 -0.563 0.000 1.268 202 P CA -0.287 62.475 63.100 -0.562 0.000 0.833 202 P CB -0.214 31.147 31.700 -0.565 0.000 1.231 203 F N 1.273 121.073 119.950 -0.249 0.000 2.445 203 F HA 0.401 4.927 4.527 -0.000 0.000 0.359 203 F C 0.819 176.505 175.800 -0.190 0.000 1.101 203 F CA -0.613 57.251 58.000 -0.228 0.000 1.177 203 F CB 0.217 39.029 39.000 -0.313 0.000 1.110 203 F HN -0.198 nan 8.300 nan 0.000 0.522 204 D N 2.582 122.993 120.400 0.019 0.000 2.620 204 D HA 0.343 4.983 4.640 -0.000 0.000 0.252 204 D C 0.034 176.339 176.300 0.010 0.000 1.207 204 D CA -0.557 53.435 54.000 -0.014 0.000 0.884 204 D CB 1.839 42.623 40.800 -0.027 0.000 1.262 204 D HN 0.303 nan 8.370 nan 0.000 0.552 205 V N 1.754 121.672 119.914 0.007 0.000 3.483 205 V HA 0.161 4.280 4.120 -0.000 0.000 0.301 205 V C 1.646 177.768 176.094 0.048 0.000 1.389 205 V CA 0.633 62.962 62.300 0.049 0.000 1.101 205 V CB -0.295 31.593 31.823 0.108 0.000 0.971 205 V HN 0.492 nan 8.190 nan 0.000 0.434 206 S N 0.605 116.319 115.700 0.024 0.000 2.440 206 S HA -0.102 4.368 4.470 -0.000 0.000 0.238 206 S C 1.454 176.068 174.600 0.023 0.000 1.010 206 S CA 1.218 59.431 58.200 0.021 0.000 0.972 206 S CB -0.441 62.764 63.200 0.007 0.000 0.774 206 S HN 0.677 nan 8.310 nan 0.000 0.501 207 K N 0.226 120.639 120.400 0.023 0.000 2.478 207 K HA 0.356 4.675 4.320 -0.000 0.000 0.205 207 K C -0.996 175.619 176.600 0.025 0.000 1.033 207 K CA -0.283 56.016 56.287 0.020 0.000 1.091 207 K CB 0.411 32.919 32.500 0.013 0.000 0.844 207 K HN 0.290 nan 8.250 nan 0.000 0.507 208 L N 0.793 122.038 121.223 0.037 0.000 2.334 208 L HA 0.281 4.621 4.340 -0.000 0.000 0.275 208 L C 0.755 177.648 176.870 0.038 0.000 1.036 208 L CA -0.000 54.864 54.840 0.041 0.000 0.807 208 L CB 1.368 43.464 42.059 0.061 0.000 1.231 208 L HN -0.037 nan 8.230 nan 0.000 0.438 209 N N 0.918 119.633 118.700 0.025 0.000 2.171 209 N HA 0.134 4.874 4.740 -0.000 0.000 0.212 209 N C -0.988 174.525 175.510 0.005 0.000 1.184 209 N CA -0.014 53.045 53.050 0.014 0.000 0.888 209 N CB 0.651 39.141 38.487 0.005 0.000 1.038 209 N HN 0.731 nan 8.380 nan 0.000 0.517 210 E N -0.764 119.443 120.200 0.011 0.000 2.388 210 E HA 0.274 4.624 4.350 -0.000 0.000 0.282 210 E C -1.647 174.961 176.600 0.012 0.000 1.026 210 E CA -0.826 55.571 56.400 -0.005 0.000 0.820 210 E CB 0.772 30.458 29.700 -0.024 0.000 1.226 210 E HN -0.292 nan 8.360 nan 0.000 0.432 211 L N 1.558 122.783 121.223 0.004 0.000 2.334 211 L HA 0.591 4.930 4.340 -0.000 0.000 0.270 211 L C -2.162 174.699 176.870 -0.014 0.000 1.018 211 L CA -2.411 52.447 54.840 0.029 0.000 0.811 211 L CB 0.155 42.258 42.059 0.072 0.000 1.271 211 L HN 0.587 nan 8.230 nan 0.000 0.443 212 P HA 0.071 nan 4.420 nan 0.000 0.269 212 P C -0.896 176.350 177.300 -0.090 0.000 1.211 212 P CA -0.083 62.992 63.100 -0.041 0.000 0.781 212 P CB 0.312 32.011 31.700 -0.000 0.000 0.877 213 K N 1.025 121.301 120.400 -0.206 0.000 2.276 213 K HA 0.409 4.729 4.320 -0.000 0.000 0.285 213 K C -0.883 175.588 176.600 -0.215 0.000 1.062 213 K CA -0.512 55.530 56.287 -0.408 0.000 0.918 213 K CB 0.705 32.623 32.500 -0.969 0.000 1.055 213 K HN 0.148 nan 8.250 nan 0.000 0.477 214 V N 2.359 122.301 119.914 0.047 0.000 2.525 214 V HA 0.411 4.531 4.120 -0.000 0.000 0.299 214 V C 0.277 176.573 176.094 0.337 0.000 1.034 214 V CA -0.883 61.562 62.300 0.241 0.000 0.863 214 V CB 1.802 33.720 31.823 0.157 0.000 0.999 214 V HN 0.949 nan 8.190 nan 0.000 0.423 215 G N 4.135 113.141 108.800 0.345 0.000 2.509 215 G HA2 0.834 4.794 3.960 -0.000 0.000 0.328 215 G HA3 0.834 4.794 3.960 -0.000 0.000 0.328 215 G C -1.001 173.933 174.900 0.056 0.000 1.194 215 G CA -0.695 44.477 45.100 0.120 0.000 0.967 215 G HN 0.579 nan 8.290 nan 0.000 0.488 216 I N 0.342 120.931 120.570 0.033 0.000 2.509 216 I HA 0.444 4.614 4.170 -0.000 0.000 0.293 216 I C -0.130 176.009 176.117 0.036 0.000 1.020 216 I CA -1.081 60.246 61.300 0.043 0.000 1.088 216 I CB 2.135 40.181 38.000 0.077 0.000 1.267 216 I HN 0.369 nan 8.210 nan 0.000 0.430 217 V N 2.767 122.704 119.914 0.040 0.000 2.864 217 V HA 0.535 4.655 4.120 -0.000 0.000 0.314 217 V C -1.319 174.865 176.094 0.149 0.000 1.073 217 V CA -0.824 61.519 62.300 0.072 0.000 0.956 217 V CB 1.930 33.764 31.823 0.018 0.000 1.023 217 V HN 0.607 nan 8.190 nan 0.000 0.435 218 Y N 2.322 122.658 120.300 0.060 0.000 2.420 218 Y HA 0.569 5.119 4.550 -0.000 0.000 0.334 218 Y C 0.277 176.272 175.900 0.159 0.000 1.094 218 Y CA -0.652 57.514 58.100 0.109 0.000 1.126 218 Y CB 1.896 40.431 38.460 0.125 0.000 1.217 218 Y HN 0.806 nan 8.280 nan 0.000 0.462 219 N N 4.223 122.837 118.700 -0.142 0.000 2.361 219 N HA 0.372 5.112 4.740 -0.000 0.000 0.302 219 N C -1.731 173.770 175.510 -0.016 0.000 1.074 219 N CA -0.280 52.692 53.050 -0.129 0.000 0.850 219 N CB 2.362 40.762 38.487 -0.146 0.000 1.228 219 N HN 0.648 nan 8.380 nan 0.000 0.491 220 Y N -1.748 118.491 120.300 -0.102 0.000 2.788 220 Y HA 0.617 5.167 4.550 -0.000 0.000 0.335 220 Y C -0.775 175.055 175.900 -0.117 0.000 1.287 220 Y CA -1.535 56.523 58.100 -0.071 0.000 1.068 220 Y CB 0.072 38.541 38.460 0.015 0.000 1.340 220 Y HN 0.458 nan 8.280 nan 0.000 0.449 221 A N 1.138 123.992 122.820 0.057 0.000 2.531 221 A HA 0.243 4.562 4.320 -0.000 0.000 0.236 221 A C 0.660 178.068 177.584 -0.294 0.000 1.062 221 A CA 0.718 52.719 52.037 -0.060 0.000 0.760 221 A CB -0.939 18.093 19.000 0.053 0.000 0.995 221 A HN 1.140 nan 8.150 nan 0.000 0.501 222 N N -1.340 117.032 118.700 -0.546 0.000 2.693 222 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 222 N C 0.214 175.228 175.510 -0.827 0.000 1.119 222 N CA 0.577 53.265 53.050 -0.603 0.000 0.717 222 N CB -1.126 37.275 38.487 -0.143 0.000 1.071 222 N HN 1.263 nan 8.380 nan 0.000 0.555 223 A N -0.163 121.786 122.820 -1.450 0.000 2.498 223 A HA 0.376 4.695 4.320 -0.000 0.000 0.239 223 A C 0.737 177.983 177.584 -0.564 0.000 1.068 223 A CA 0.583 51.852 52.037 -1.281 0.000 0.766 223 A CB 0.592 18.715 19.000 -1.461 0.000 1.003 223 A HN 0.384 nan 8.150 nan 0.000 0.497 224 S N -0.290 115.278 115.700 -0.220 0.000 2.617 224 S HA 0.305 4.775 4.470 -0.000 0.000 0.269 224 S C 0.837 175.424 174.600 -0.022 0.000 1.292 224 S CA 0.020 58.187 58.200 -0.054 0.000 1.010 224 S CB 0.516 63.728 63.200 0.019 0.000 0.944 224 S HN 0.756 nan 8.310 nan 0.000 0.536 225 D N 3.167 123.579 120.400 0.020 0.000 2.360 225 D HA 0.014 4.654 4.640 -0.000 0.000 0.210 225 D C 1.744 178.054 176.300 0.016 0.000 1.047 225 D CA 0.242 54.259 54.000 0.027 0.000 0.854 225 D CB -0.336 40.493 40.800 0.048 0.000 0.936 225 D HN 0.484 nan 8.370 nan 0.000 0.514 226 L N 0.351 121.583 121.223 0.015 0.000 1.990 226 L HA -0.123 4.217 4.340 -0.000 0.000 0.213 226 L C -0.262 176.606 176.870 -0.004 0.000 1.072 226 L CA 1.783 56.628 54.840 0.008 0.000 0.755 226 L CB -1.803 40.263 42.059 0.011 0.000 0.889 226 L HN 0.078 nan 8.230 nan 0.000 0.432 227 P HA -0.226 nan 4.420 nan 0.000 0.215 227 P C 1.488 178.763 177.300 -0.043 0.000 1.157 227 P CA 2.021 65.111 63.100 -0.017 0.000 0.874 227 P CB -0.043 31.665 31.700 0.014 0.000 0.790 228 A N 0.072 122.875 122.820 -0.029 0.000 1.858 228 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 228 A C 2.081 179.640 177.584 -0.042 0.000 1.190 228 A CA 1.869 53.880 52.037 -0.043 0.000 0.617 228 A CB -1.144 17.839 19.000 -0.028 0.000 0.827 228 A HN 0.137 nan 8.150 nan 0.000 0.443 229 K N -0.195 120.193 120.400 -0.019 0.000 2.211 229 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 229 K C 2.202 178.789 176.600 -0.022 0.000 1.047 229 K CA 1.028 57.309 56.287 -0.010 0.000 0.935 229 K CB -0.340 32.162 32.500 0.003 0.000 0.728 229 K HN 0.473 nan 8.250 nan 0.000 0.452 230 A N 1.486 124.281 122.820 -0.041 0.000 1.898 230 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 230 A C 2.126 179.656 177.584 -0.090 0.000 1.181 230 A CA 1.170 53.174 52.037 -0.054 0.000 0.620 230 A CB -0.495 18.467 19.000 -0.063 0.000 0.819 230 A HN 0.149 nan 8.150 nan 0.000 0.442 231 L N -0.791 120.334 121.223 -0.164 0.000 2.109 231 L HA -0.089 4.250 4.340 -0.000 0.000 0.207 231 L C 2.394 179.230 176.870 -0.056 0.000 1.086 231 L CA 0.600 55.267 54.840 -0.287 0.000 0.760 231 L CB -0.426 41.344 42.059 -0.481 0.000 0.910 231 L HN 0.207 nan 8.230 nan 0.000 0.437 232 V N -0.283 119.621 119.914 -0.017 0.000 2.515 232 V HA -0.240 3.879 4.120 -0.000 0.000 0.250 232 V C 1.920 178.046 176.094 0.054 0.000 1.058 232 V CA 1.656 63.980 62.300 0.040 0.000 1.064 232 V CB -0.423 31.419 31.823 0.031 0.000 0.675 232 V HN 0.425 nan 8.190 nan 0.000 0.461 233 D N 0.449 120.869 120.400 0.033 0.000 2.224 233 D HA -0.001 4.639 4.640 -0.000 0.000 0.205 233 D C 1.919 178.255 176.300 0.060 0.000 0.965 233 D CA 1.307 55.330 54.000 0.039 0.000 0.852 233 D CB 0.004 40.818 40.800 0.023 0.000 0.947 233 D HN 0.465 nan 8.370 nan 0.000 0.494 234 A N 0.008 122.880 122.820 0.086 0.000 2.278 234 A HA 0.420 4.740 4.320 -0.000 0.000 0.212 234 A C 1.479 179.173 177.584 0.183 0.000 1.213 234 A CA 0.677 52.797 52.037 0.138 0.000 0.840 234 A CB -0.320 18.791 19.000 0.185 0.000 0.866 234 A HN 0.169 nan 8.150 nan 0.000 0.489 235 G N -1.123 107.770 108.800 0.156 0.000 2.298 235 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.287 235 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.287 235 G C -0.181 174.817 174.900 0.163 0.000 1.075 235 G CA 0.088 45.265 45.100 0.129 0.000 0.960 235 G HN 0.371 nan 8.290 nan 0.000 0.502 236 Y N 0.397 120.706 120.300 0.016 0.000 2.397 236 Y HA 0.187 4.737 4.550 -0.000 0.000 0.335 236 Y C 1.787 177.701 175.900 0.024 0.000 1.213 236 Y CA -0.082 58.028 58.100 0.017 0.000 1.391 236 Y CB 0.655 39.123 38.460 0.014 0.000 1.293 236 Y HN 0.286 nan 8.280 nan 0.000 0.557 237 D N 1.454 121.879 120.400 0.042 0.000 2.183 237 D HA 0.036 4.676 4.640 -0.000 0.000 0.203 237 D C 0.659 177.014 176.300 0.091 0.000 0.969 237 D CA 1.189 55.218 54.000 0.048 0.000 0.842 237 D CB 0.382 41.185 40.800 0.004 0.000 0.957 237 D HN 0.657 nan 8.370 nan 0.000 0.484 238 G N -0.057 108.822 108.800 0.131 0.000 2.704 238 G HA2 0.533 4.493 3.960 -0.000 0.000 0.293 238 G HA3 0.533 4.493 3.960 -0.000 0.000 0.293 238 G C -1.339 173.648 174.900 0.146 0.000 1.421 238 G CA -0.532 44.641 45.100 0.121 0.000 0.870 238 G HN -0.079 nan 8.290 nan 0.000 0.492 239 I N 0.859 121.470 120.570 0.069 0.000 2.545 239 I HA 0.444 4.613 4.170 -0.000 0.000 0.292 239 I C -0.511 175.597 176.117 -0.015 0.000 1.040 239 I CA -0.983 60.334 61.300 0.029 0.000 1.068 239 I CB 1.792 39.775 38.000 -0.028 0.000 1.251 239 I HN 0.138 nan 8.210 nan 0.000 0.424 240 V N 3.944 123.860 119.914 0.004 0.000 2.435 240 V HA 0.327 4.447 4.120 -0.000 0.000 0.290 240 V C 0.329 176.395 176.094 -0.046 0.000 1.030 240 V CA -0.474 61.816 62.300 -0.018 0.000 0.881 240 V CB 1.905 33.758 31.823 0.049 0.000 0.983 240 V HN 0.849 nan 8.190 nan 0.000 0.445 241 S N 4.404 120.040 115.700 -0.106 0.000 2.438 241 S HA 0.625 5.095 4.470 -0.000 0.000 0.316 241 S C 0.151 174.700 174.600 -0.084 0.000 1.084 241 S CA -0.379 57.751 58.200 -0.117 0.000 1.107 241 S CB 0.905 63.973 63.200 -0.221 0.000 0.981 241 S HN 1.087 nan 8.310 nan 0.000 0.466 242 A N 4.978 127.774 122.820 -0.040 0.000 2.666 242 A HA 0.580 4.900 4.320 -0.000 0.000 0.301 242 A C 0.937 178.418 177.584 -0.170 0.000 1.470 242 A CA -0.147 51.853 52.037 -0.062 0.000 1.159 242 A CB -0.829 18.188 19.000 0.027 0.000 1.116 242 A HN 1.011 nan 8.150 nan 0.000 0.548 243 G N 0.568 109.284 108.800 -0.139 0.000 2.588 243 G HA2 0.514 4.474 3.960 -0.000 0.000 0.281 243 G HA3 0.514 4.474 3.960 -0.000 0.000 0.281 243 G C 0.171 174.986 174.900 -0.141 0.000 1.236 243 G CA 0.162 45.179 45.100 -0.139 0.000 0.969 243 G HN 1.483 nan 8.290 nan 0.000 0.504 244 V N -1.589 118.268 119.914 -0.095 0.000 2.612 244 V HA 0.843 4.963 4.120 -0.000 0.000 0.301 244 V C 1.137 177.213 176.094 -0.031 0.000 1.046 244 V CA 0.333 62.592 62.300 -0.068 0.000 0.946 244 V CB 0.403 32.202 31.823 -0.039 0.000 1.003 244 V HN 2.261 nan 8.190 nan 0.000 0.459 245 G N 3.322 112.109 108.800 -0.022 0.000 2.596 245 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.295 245 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.295 245 G C 0.407 175.304 174.900 -0.007 0.000 1.240 245 G CA 0.709 45.805 45.100 -0.006 0.000 0.985 245 G HN 1.504 nan 8.290 nan 0.000 0.555 246 N N 2.755 121.458 118.700 0.005 0.000 3.193 246 N HA 0.410 5.150 4.740 -0.000 0.000 0.312 246 N C 1.399 176.912 175.510 0.005 0.000 1.261 246 N CA 1.584 54.639 53.050 0.008 0.000 1.208 246 N CB -1.069 37.429 38.487 0.018 0.000 1.471 246 N HN 2.050 nan 8.380 nan 0.000 0.548 247 G N 0.818 109.609 108.800 -0.015 0.000 2.160 247 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.251 247 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.251 247 G C 0.226 175.103 174.900 -0.038 0.000 1.008 247 G CA -0.039 45.040 45.100 -0.035 0.000 0.724 247 G HN 0.611 nan 8.290 nan 0.000 0.514 248 N N -0.644 118.048 118.700 -0.014 0.000 2.445 248 N HA 0.715 5.455 4.740 -0.000 0.000 0.264 248 N C 0.166 175.669 175.510 -0.011 0.000 1.227 248 N CA -0.098 52.961 53.050 0.015 0.000 0.963 248 N CB 0.733 39.250 38.487 0.050 0.000 1.188 248 N HN 0.241 nan 8.380 nan 0.000 0.491 249 L N 1.301 122.547 121.223 0.037 0.000 2.354 249 L HA 0.365 4.704 4.340 -0.000 0.000 0.264 249 L C -0.597 176.352 176.870 0.132 0.000 1.008 249 L CA -0.901 53.957 54.840 0.029 0.000 0.819 249 L CB 1.213 43.215 42.059 -0.095 0.000 1.339 249 L HN 0.426 nan 8.230 nan 0.000 0.420 250 Y N 1.383 121.667 120.300 -0.026 0.000 2.425 250 Y HA 0.049 4.599 4.550 -0.000 0.000 0.331 250 Y C 1.485 177.405 175.900 0.034 0.000 1.157 250 Y CA 0.064 58.146 58.100 -0.031 0.000 1.372 250 Y CB 0.762 39.142 38.460 -0.132 0.000 1.253 250 Y HN 0.612 nan 8.280 nan 0.000 0.536 251 K N 1.788 121.781 120.400 -0.678 0.000 2.037 251 K HA -0.360 3.960 4.320 -0.000 0.000 0.229 251 K C 2.131 178.615 176.600 -0.194 0.000 1.040 251 K CA 3.018 59.004 56.287 -0.502 0.000 0.981 251 K CB -0.464 31.589 32.500 -0.745 0.000 0.749 251 K HN 0.832 nan 8.250 nan 0.000 0.451 252 S N -0.322 115.304 115.700 -0.123 0.000 2.348 252 S HA -0.128 4.342 4.470 -0.000 0.000 0.221 252 S C 1.955 176.624 174.600 0.115 0.000 1.033 252 S CA 1.455 59.707 58.200 0.086 0.000 1.010 252 S CB -0.183 63.142 63.200 0.207 0.000 0.891 252 S HN 0.179 nan 8.310 nan 0.000 0.442 253 V N 1.279 121.286 119.914 0.156 0.000 2.392 253 V HA -0.166 3.954 4.120 -0.000 0.000 0.249 253 V C 1.896 178.028 176.094 0.064 0.000 1.059 253 V CA 1.619 63.963 62.300 0.074 0.000 1.051 253 V CB -0.735 31.109 31.823 0.034 0.000 0.658 253 V HN 0.405 nan 8.190 nan 0.000 0.455 254 F N 1.704 121.623 119.950 -0.053 0.000 2.051 254 F HA -0.183 4.344 4.527 -0.000 0.000 0.296 254 F C 2.215 177.982 175.800 -0.055 0.000 1.122 254 F CA 2.090 60.048 58.000 -0.070 0.000 1.201 254 F CB -0.618 38.316 39.000 -0.110 0.000 0.978 254 F HN 0.242 nan 8.300 nan 0.000 0.472 255 D N -0.839 119.727 120.400 0.278 0.000 2.149 255 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 255 D C 2.307 178.685 176.300 0.130 0.000 0.990 255 D CA 1.885 55.978 54.000 0.155 0.000 0.839 255 D CB -0.732 40.099 40.800 0.051 0.000 0.948 255 D HN 0.274 nan 8.370 nan 0.000 0.460 256 T N 0.493 115.106 114.554 0.098 0.000 2.770 256 T HA 0.003 4.353 4.350 -0.000 0.000 0.263 256 T C 2.151 176.890 174.700 0.065 0.000 1.039 256 T CA 0.449 62.588 62.100 0.065 0.000 1.142 256 T CB -0.185 68.706 68.868 0.040 0.000 0.868 256 T HN 0.097 nan 8.240 nan 0.000 0.435 257 L N 0.832 122.077 121.223 0.036 0.000 2.046 257 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 257 L C 3.050 180.034 176.870 0.189 0.000 1.077 257 L CA 1.137 55.982 54.840 0.008 0.000 0.747 257 L CB -0.707 41.220 42.059 -0.219 0.000 0.896 257 L HN 0.230 nan 8.230 nan 0.000 0.432 258 A N -0.369 122.613 122.820 0.270 0.000 1.940 258 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 258 A C 2.377 180.086 177.584 0.209 0.000 1.176 258 A CA 2.460 54.670 52.037 0.289 0.000 0.631 258 A CB -0.871 18.239 19.000 0.183 0.000 0.814 258 A HN 0.378 nan 8.150 nan 0.000 0.446 259 T N -0.046 114.601 114.554 0.155 0.000 2.737 259 T HA 0.048 4.398 4.350 -0.000 0.000 0.265 259 T C 2.284 177.050 174.700 0.110 0.000 1.038 259 T CA 1.492 63.661 62.100 0.116 0.000 1.144 259 T CB -0.488 68.432 68.868 0.087 0.000 0.866 259 T HN 0.614 nan 8.240 nan 0.000 0.434 260 A N 1.734 124.618 122.820 0.106 0.000 1.892 260 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 260 A C 2.650 180.303 177.584 0.114 0.000 1.188 260 A CA 2.254 54.347 52.037 0.094 0.000 0.631 260 A CB -1.303 17.741 19.000 0.074 0.000 0.822 260 A HN 0.527 nan 8.150 nan 0.000 0.447 261 A N 0.732 123.652 122.820 0.166 0.000 1.917 261 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 261 A C 2.000 179.660 177.584 0.126 0.000 1.182 261 A CA 2.110 54.257 52.037 0.182 0.000 0.633 261 A CB -0.583 18.602 19.000 0.309 0.000 0.819 261 A HN 0.762 nan 8.150 nan 0.000 0.448 262 K N -0.268 120.199 120.400 0.112 0.000 2.487 262 K HA 0.015 4.335 4.320 -0.000 0.000 0.192 262 K C 0.754 177.394 176.600 0.066 0.000 1.027 262 K CA 1.251 57.585 56.287 0.079 0.000 1.054 262 K CB -0.355 32.188 32.500 0.072 0.000 0.824 262 K HN 0.432 nan 8.250 nan 0.000 0.510 263 T N -3.867 110.730 114.554 0.072 0.000 3.129 263 T HA 0.412 4.762 4.350 -0.000 0.000 0.267 263 T C 1.185 175.921 174.700 0.060 0.000 1.018 263 T CA -0.029 62.107 62.100 0.059 0.000 0.903 263 T CB 0.821 69.722 68.868 0.056 0.000 1.067 263 T HN 0.392 nan 8.240 nan 0.000 0.549 264 G N 0.930 109.771 108.800 0.067 0.000 2.316 264 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.203 264 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.203 264 G C 0.218 175.162 174.900 0.073 0.000 0.999 264 G CA -0.201 44.938 45.100 0.065 0.000 0.649 264 G HN 0.637 nan 8.290 nan 0.000 0.489 265 T N 1.984 116.586 114.554 0.081 0.000 2.916 265 T HA 0.558 4.908 4.350 -0.000 0.000 0.303 265 T C 0.576 175.330 174.700 0.091 0.000 1.025 265 T CA 0.785 62.936 62.100 0.085 0.000 1.142 265 T CB 1.480 70.398 68.868 0.084 0.000 0.947 265 T HN 1.310 nan 8.240 nan 0.000 0.544 266 A N 2.718 125.587 122.820 0.083 0.000 2.301 266 A HA 0.695 5.015 4.320 -0.000 0.000 0.312 266 A C -0.057 177.552 177.584 0.042 0.000 1.182 266 A CA -0.739 51.345 52.037 0.079 0.000 0.826 266 A CB 0.546 19.595 19.000 0.081 0.000 1.134 266 A HN 0.928 nan 8.150 nan 0.000 0.501 267 V N 1.019 120.943 119.914 0.017 0.000 2.577 267 V HA 0.764 4.884 4.120 -0.000 0.000 0.303 267 V C -0.746 175.234 176.094 -0.189 0.000 1.042 267 V CA -0.667 61.561 62.300 -0.121 0.000 0.872 267 V CB 1.118 32.774 31.823 -0.279 0.000 0.998 267 V HN 0.609 nan 8.190 nan 0.000 0.423 268 V N 5.536 125.319 119.914 -0.220 0.000 2.435 268 V HA 0.573 4.693 4.120 -0.000 0.000 0.290 268 V C 0.359 176.288 176.094 -0.276 0.000 1.030 268 V CA -0.640 61.496 62.300 -0.273 0.000 0.881 268 V CB 1.747 33.394 31.823 -0.295 0.000 0.983 268 V HN 0.952 nan 8.190 nan 0.000 0.445 269 R N 2.628 122.972 120.500 -0.260 0.000 2.202 269 R HA 0.570 4.910 4.340 -0.000 0.000 0.334 269 R C 0.018 176.239 176.300 -0.131 0.000 1.036 269 R CA 0.003 55.969 56.100 -0.222 0.000 0.878 269 R CB 1.518 31.708 30.300 -0.183 0.000 1.067 269 R HN 0.769 nan 8.270 nan 0.000 0.457 270 S N 1.287 116.929 115.700 -0.096 0.000 2.855 270 S HA 0.600 5.070 4.470 -0.000 0.000 0.308 270 S C -0.840 173.735 174.600 -0.043 0.000 1.077 270 S CA -0.558 57.621 58.200 -0.035 0.000 0.896 270 S CB 1.786 64.992 63.200 0.011 0.000 1.339 270 S HN 0.454 nan 8.310 nan 0.000 0.602 271 S N -0.912 114.776 115.700 -0.020 0.000 2.546 271 S HA 0.411 4.881 4.470 -0.000 0.000 0.274 271 S C 0.324 174.906 174.600 -0.030 0.000 1.121 271 S CA -0.684 57.493 58.200 -0.039 0.000 0.887 271 S CB 1.301 64.487 63.200 -0.023 0.000 1.094 271 S HN 0.801 nan 8.310 nan 0.000 0.474 272 R N 1.750 122.202 120.500 -0.079 0.000 2.307 272 R HA 0.223 4.563 4.340 -0.000 0.000 0.199 272 R C -0.150 176.156 176.300 0.009 0.000 1.000 272 R CA 0.205 56.281 56.100 -0.040 0.000 1.023 272 R CB -0.531 29.639 30.300 -0.217 0.000 0.908 272 R HN 0.331 nan 8.270 nan 0.000 0.473 273 V N 4.231 124.141 119.914 -0.008 0.000 2.508 273 V HA 0.089 4.209 4.120 -0.000 0.000 0.281 273 V C -1.081 175.020 176.094 0.012 0.000 1.041 273 V CA -1.395 60.907 62.300 0.003 0.000 1.016 273 V CB 1.451 33.271 31.823 -0.005 0.000 0.984 273 V HN 0.216 nan 8.190 nan 0.000 0.478 274 P HA -0.031 nan 4.420 nan 0.000 0.226 274 P C 0.469 177.771 177.300 0.004 0.000 1.153 274 P CA 0.885 63.994 63.100 0.015 0.000 0.777 274 P CB 0.186 31.892 31.700 0.011 0.000 0.794 275 T N -4.316 110.235 114.554 -0.005 0.000 2.900 275 T HA 0.642 4.992 4.350 -0.000 0.000 0.303 275 T C -0.202 174.484 174.700 -0.023 0.000 1.142 275 T CA -0.063 62.025 62.100 -0.019 0.000 1.007 275 T CB 2.156 71.006 68.868 -0.031 0.000 1.156 275 T HN 0.287 nan 8.240 nan 0.000 0.490 276 G N 0.178 108.955 108.800 -0.038 0.000 2.619 276 G HA2 0.477 4.437 3.960 -0.000 0.000 0.686 276 G HA3 0.477 4.437 3.960 -0.000 0.000 0.686 276 G C -0.297 174.599 174.900 -0.006 0.000 1.256 276 G CA -0.305 44.775 45.100 -0.034 0.000 0.826 276 G HN 1.694 nan 8.290 nan 0.000 0.619 277 A N 0.162 122.986 122.820 0.007 0.000 2.304 277 A HA 0.833 5.153 4.320 -0.000 0.000 0.301 277 A C 0.688 178.291 177.584 0.032 0.000 1.132 277 A CA 0.518 52.577 52.037 0.037 0.000 0.819 277 A CB 0.895 19.928 19.000 0.056 0.000 1.094 277 A HN 1.512 nan 8.150 nan 0.000 0.492 278 T N 2.540 117.116 114.554 0.038 0.000 2.723 278 T HA 0.454 4.804 4.350 -0.000 0.000 0.297 278 T C 0.659 175.382 174.700 0.037 0.000 0.925 278 T CA 0.251 62.367 62.100 0.026 0.000 1.030 278 T CB -0.042 68.834 68.868 0.012 0.000 0.905 278 T HN 0.886 nan 8.240 nan 0.000 0.502 279 T N 2.003 116.579 114.554 0.037 0.000 2.927 279 T HA 0.452 4.802 4.350 -0.000 0.000 0.281 279 T C 0.035 174.763 174.700 0.047 0.000 0.998 279 T CA -1.006 61.121 62.100 0.045 0.000 1.019 279 T CB 1.073 69.967 68.868 0.043 0.000 1.061 279 T HN 0.467 nan 8.240 nan 0.000 0.518 280 Q N 0.531 120.362 119.800 0.051 0.000 2.304 280 Q HA 0.105 4.445 4.340 -0.000 0.000 0.260 280 Q C -0.061 175.971 176.000 0.053 0.000 0.965 280 Q CA 0.086 55.921 55.803 0.053 0.000 0.898 280 Q CB 0.183 28.952 28.738 0.053 0.000 1.196 280 Q HN 0.819 nan 8.270 nan 0.000 0.402 281 D N 1.462 121.900 120.400 0.064 0.000 3.059 281 D HA -0.317 4.323 4.640 -0.000 0.000 0.222 281 D C 0.351 176.687 176.300 0.060 0.000 1.185 281 D CA 0.917 54.955 54.000 0.063 0.000 0.904 281 D CB -0.654 40.173 40.800 0.044 0.000 1.122 281 D HN 0.650 nan 8.370 nan 0.000 0.410 282 A N 0.594 123.449 122.820 0.059 0.000 1.832 282 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 282 A C 2.107 179.729 177.584 0.063 0.000 1.242 282 A CA 0.974 53.042 52.037 0.052 0.000 0.603 282 A CB 0.031 19.058 19.000 0.044 0.000 0.902 282 A HN 0.093 nan 8.150 nan 0.000 0.455 283 E N -0.483 119.760 120.200 0.072 0.000 2.112 283 E HA 0.093 4.443 4.350 -0.000 0.000 0.190 283 E C -0.006 176.675 176.600 0.135 0.000 0.979 283 E CA 0.533 56.986 56.400 0.087 0.000 0.814 283 E CB -0.070 29.675 29.700 0.074 0.000 0.762 283 E HN 0.280 nan 8.360 nan 0.000 0.460 284 V N 1.957 121.969 119.914 0.163 0.000 2.680 284 V HA 0.117 4.237 4.120 -0.000 0.000 0.309 284 V C -0.359 175.872 176.094 0.229 0.000 1.052 284 V CA -0.980 61.476 62.300 0.259 0.000 0.908 284 V CB 2.052 34.050 31.823 0.291 0.000 1.001 284 V HN -0.071 nan 8.190 nan 0.000 0.431 285 D N 2.606 123.167 120.400 0.269 0.000 2.498 285 D HA 0.070 4.710 4.640 -0.000 0.000 0.229 285 D C 0.978 177.340 176.300 0.103 0.000 1.188 285 D CA 0.038 54.115 54.000 0.129 0.000 1.028 285 D CB 0.447 41.256 40.800 0.016 0.000 1.087 285 D HN 0.479 nan 8.370 nan 0.000 0.510 286 D N 2.334 122.798 120.400 0.107 0.000 2.182 286 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 286 D C 1.692 177.987 176.300 -0.009 0.000 0.986 286 D CA 1.079 55.133 54.000 0.091 0.000 0.847 286 D CB 0.143 41.017 40.800 0.123 0.000 0.942 286 D HN 0.543 nan 8.370 nan 0.000 0.467 287 A N 0.845 123.648 122.820 -0.030 0.000 1.968 287 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 287 A C 2.099 179.604 177.584 -0.131 0.000 1.169 287 A CA 1.327 53.330 52.037 -0.056 0.000 0.638 287 A CB -0.324 18.651 19.000 -0.041 0.000 0.812 287 A HN 0.134 nan 8.150 nan 0.000 0.446 288 K N -1.713 118.549 120.400 -0.230 0.000 2.167 288 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 288 K C 1.197 177.496 176.600 -0.500 0.000 1.052 288 K CA 1.278 57.327 56.287 -0.396 0.000 0.956 288 K CB -0.170 31.988 32.500 -0.570 0.000 0.735 288 K HN 0.610 nan 8.250 nan 0.000 0.451 289 Y N -0.798 119.320 120.300 -0.303 0.000 2.458 289 Y HA 0.224 4.774 4.550 -0.000 0.000 0.254 289 Y C 1.088 176.720 175.900 -0.447 0.000 1.120 289 Y CA 0.148 57.946 58.100 -0.503 0.000 1.282 289 Y CB 1.233 39.052 38.460 -1.069 0.000 1.109 289 Y HN 0.268 nan 8.280 nan 0.000 0.526 290 G N 0.365 109.073 108.800 -0.154 0.000 2.171 290 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.238 290 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.238 290 G C -0.345 174.658 174.900 0.171 0.000 1.039 290 G CA -0.412 44.691 45.100 0.003 0.000 0.759 290 G HN 0.090 nan 8.290 nan 0.000 0.501 291 F N -0.940 119.037 119.950 0.046 0.000 2.411 291 F HA 0.782 5.309 4.527 -0.000 0.000 0.324 291 F C 0.754 176.529 175.800 -0.043 0.000 1.086 291 F CA -2.064 55.925 58.000 -0.017 0.000 1.028 291 F CB 1.661 40.635 39.000 -0.043 0.000 1.284 291 F HN -0.012 nan 8.300 nan 0.000 0.501 292 V N 0.920 120.890 119.914 0.094 0.000 2.604 292 V HA 0.726 4.846 4.120 -0.000 0.000 0.305 292 V C -0.336 175.670 176.094 -0.146 0.000 1.043 292 V CA -1.167 61.096 62.300 -0.062 0.000 0.888 292 V CB 1.532 33.230 31.823 -0.208 0.000 0.995 292 V HN 0.898 nan 8.190 nan 0.000 0.429 293 A N 2.656 125.417 122.820 -0.100 0.000 2.310 293 A HA 0.601 4.921 4.320 -0.000 0.000 0.299 293 A C 1.030 178.542 177.584 -0.120 0.000 1.147 293 A CA 0.194 52.182 52.037 -0.082 0.000 0.818 293 A CB 0.999 20.002 19.000 0.005 0.000 1.096 293 A HN 1.148 nan 8.150 nan 0.000 0.495 294 S N 1.754 117.411 115.700 -0.071 0.000 2.528 294 S HA 0.403 4.873 4.470 -0.000 0.000 0.219 294 S C 1.298 176.048 174.600 0.250 0.000 0.985 294 S CA 0.767 59.021 58.200 0.090 0.000 0.914 294 S CB -0.812 62.458 63.200 0.115 0.000 0.776 294 S HN 2.573 nan 8.310 nan 0.000 0.526 295 G N 1.897 110.786 108.800 0.148 0.000 2.527 295 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.268 295 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.268 295 G C 0.726 175.699 174.900 0.121 0.000 1.175 295 G CA 0.890 46.078 45.100 0.147 0.000 0.962 295 G HN 1.115 nan 8.290 nan 0.000 0.560 296 T N -0.335 114.294 114.554 0.126 0.000 3.129 296 T HA 0.467 4.817 4.350 -0.000 0.000 0.251 296 T C 1.258 176.000 174.700 0.070 0.000 1.117 296 T CA 0.702 62.856 62.100 0.090 0.000 1.034 296 T CB -0.216 68.722 68.868 0.117 0.000 0.968 296 T HN 0.639 nan 8.240 nan 0.000 0.526 297 L N 3.952 125.233 121.223 0.098 0.000 2.433 297 L HA 0.258 4.598 4.340 -0.000 0.000 0.275 297 L C 0.647 177.568 176.870 0.085 0.000 1.128 297 L CA -0.777 54.104 54.840 0.069 0.000 0.875 297 L CB -0.212 41.928 42.059 0.136 0.000 1.171 297 L HN 0.385 nan 8.230 nan 0.000 0.463 298 N N 5.036 123.767 118.700 0.052 0.000 2.260 298 N HA 0.069 4.809 4.740 -0.000 0.000 0.230 298 N C -2.110 173.458 175.510 0.097 0.000 1.323 298 N CA -1.412 51.677 53.050 0.065 0.000 0.897 298 N CB -0.114 38.406 38.487 0.054 0.000 1.146 298 N HN 0.153 nan 8.380 nan 0.000 0.460 299 P HA -0.197 nan 4.420 nan 0.000 0.215 299 P C 1.361 178.746 177.300 0.142 0.000 1.157 299 P CA 1.783 64.949 63.100 0.111 0.000 0.868 299 P CB -0.011 31.752 31.700 0.105 0.000 0.788 300 Q N 0.417 120.302 119.800 0.142 0.000 2.119 300 Q HA -0.144 4.196 4.340 -0.000 0.000 0.201 300 Q C 1.755 177.883 176.000 0.214 0.000 0.972 300 Q CA 1.627 57.534 55.803 0.174 0.000 0.847 300 Q CB -1.005 27.832 28.738 0.165 0.000 0.903 300 Q HN 0.288 nan 8.270 nan 0.000 0.433 301 K N 0.879 121.385 120.400 0.178 0.000 2.103 301 K HA 0.066 4.386 4.320 -0.000 0.000 0.204 301 K C 2.254 179.023 176.600 0.281 0.000 1.052 301 K CA 0.962 57.371 56.287 0.204 0.000 0.945 301 K CB -0.141 32.354 32.500 -0.009 0.000 0.722 301 K HN 0.282 nan 8.250 nan 0.000 0.443 302 A N 1.751 124.727 122.820 0.261 0.000 1.933 302 A HA -0.203 4.116 4.320 -0.000 0.000 0.218 302 A C 2.075 179.877 177.584 0.364 0.000 1.175 302 A CA 1.478 53.750 52.037 0.391 0.000 0.628 302 A CB -0.478 18.724 19.000 0.335 0.000 0.814 302 A HN 0.257 nan 8.150 nan 0.000 0.444 303 R N -0.275 120.387 120.500 0.270 0.000 2.081 303 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 303 R C 1.833 178.284 176.300 0.252 0.000 1.131 303 R CA 1.823 58.069 56.100 0.244 0.000 0.960 303 R CB -0.482 29.948 30.300 0.217 0.000 0.856 303 R HN 0.274 nan 8.270 nan 0.000 0.436 304 V N 1.394 121.475 119.914 0.277 0.000 2.287 304 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 304 V C 2.305 178.413 176.094 0.023 0.000 1.053 304 V CA 1.770 64.201 62.300 0.217 0.000 1.027 304 V CB -0.525 31.399 31.823 0.169 0.000 0.646 304 V HN 0.363 nan 8.190 nan 0.000 0.447 305 L N -0.571 120.651 121.223 -0.002 0.000 2.093 305 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 305 L C 2.125 178.942 176.870 -0.087 0.000 1.085 305 L CA 1.678 56.375 54.840 -0.238 0.000 0.755 305 L CB -0.584 41.237 42.059 -0.396 0.000 0.904 305 L HN 0.287 nan 8.230 nan 0.000 0.435 306 L N -0.626 120.721 121.223 0.207 0.000 2.046 306 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 306 L C 2.452 179.397 176.870 0.126 0.000 1.077 306 L CA 1.719 56.726 54.840 0.280 0.000 0.747 306 L CB -0.775 41.464 42.059 0.300 0.000 0.896 306 L HN 0.417 nan 8.230 nan 0.000 0.432 307 Q N -1.111 118.747 119.800 0.095 0.000 2.045 307 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 307 Q C 2.125 178.123 176.000 -0.004 0.000 0.991 307 Q CA 1.673 57.517 55.803 0.069 0.000 0.851 307 Q CB -0.325 28.488 28.738 0.125 0.000 0.911 307 Q HN 0.364 nan 8.270 nan 0.000 0.418 308 L N 0.177 121.306 121.223 -0.158 0.000 2.083 308 L HA -0.132 4.207 4.340 -0.000 0.000 0.209 308 L C 2.299 179.047 176.870 -0.202 0.000 1.083 308 L CA 1.861 56.472 54.840 -0.381 0.000 0.752 308 L CB -1.489 39.920 42.059 -1.084 0.000 0.899 308 L HN 0.174 nan 8.230 nan 0.000 0.433 309 A N -0.852 121.907 122.820 -0.103 0.000 1.902 309 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 309 A C 2.283 179.961 177.584 0.156 0.000 1.181 309 A CA 1.344 53.484 52.037 0.171 0.000 0.623 309 A CB -0.722 18.407 19.000 0.216 0.000 0.818 309 A HN 0.396 nan 8.150 nan 0.000 0.443 310 L N 0.322 121.609 121.223 0.106 0.000 2.450 310 L HA -0.116 4.224 4.340 -0.000 0.000 0.224 310 L C 2.554 179.473 176.870 0.081 0.000 1.149 310 L CA 1.461 56.356 54.840 0.093 0.000 0.816 310 L CB -0.505 41.600 42.059 0.077 0.000 0.932 310 L HN 0.669 nan 8.230 nan 0.000 0.449 311 T N -4.702 109.904 114.554 0.087 0.000 3.148 311 T HA -0.073 4.277 4.350 -0.000 0.000 0.253 311 T C 1.502 176.254 174.700 0.088 0.000 1.134 311 T CA 0.540 62.688 62.100 0.080 0.000 1.051 311 T CB 0.420 69.338 68.868 0.083 0.000 0.959 311 T HN 0.194 nan 8.240 nan 0.000 0.525 312 Q N 0.163 120.029 119.800 0.110 0.000 2.471 312 Q HA 0.345 4.685 4.340 -0.000 0.000 0.259 312 Q C 0.509 176.557 176.000 0.079 0.000 0.850 312 Q CA 0.554 56.414 55.803 0.095 0.000 0.981 312 Q CB 1.446 30.265 28.738 0.135 0.000 1.180 312 Q HN 0.496 nan 8.270 nan 0.000 0.571 313 T N -1.288 113.323 114.554 0.095 0.000 2.830 313 T HA 0.365 4.715 4.350 -0.000 0.000 0.322 313 T C -1.145 173.608 174.700 0.089 0.000 1.501 313 T CA -0.580 61.570 62.100 0.085 0.000 1.036 313 T CB 1.051 69.974 68.868 0.091 0.000 1.379 313 T HN -0.081 nan 8.240 nan 0.000 0.493 314 K N 1.427 121.872 120.400 0.075 0.000 2.413 314 K HA 0.184 4.504 4.320 -0.000 0.000 0.204 314 K C -0.392 176.253 176.600 0.076 0.000 1.041 314 K CA -0.280 56.052 56.287 0.075 0.000 1.082 314 K CB 0.554 33.091 32.500 0.060 0.000 0.871 314 K HN 0.559 nan 8.250 nan 0.000 0.535 315 D N 1.848 122.295 120.400 0.077 0.000 2.316 315 D HA 0.120 4.760 4.640 -0.000 0.000 0.245 315 D C -1.914 174.437 176.300 0.085 0.000 1.171 315 D CA -2.245 51.798 54.000 0.072 0.000 0.856 315 D CB 1.880 42.717 40.800 0.062 0.000 1.090 315 D HN -0.147 nan 8.370 nan 0.000 0.476 316 P HA -0.141 nan 4.420 nan 0.000 0.216 316 P C 1.268 178.617 177.300 0.082 0.000 1.150 316 P CA 1.013 64.165 63.100 0.086 0.000 0.837 316 P CB 0.304 32.053 31.700 0.082 0.000 0.786 317 Q N -0.777 119.064 119.800 0.069 0.000 2.170 317 Q HA -0.203 4.136 4.340 -0.000 0.000 0.203 317 Q C 2.266 178.315 176.000 0.081 0.000 0.976 317 Q CA 1.226 57.067 55.803 0.063 0.000 0.858 317 Q CB -0.166 28.600 28.738 0.046 0.000 0.907 317 Q HN 0.305 nan 8.270 nan 0.000 0.433 318 Q N -0.314 119.540 119.800 0.091 0.000 2.212 318 Q HA -0.017 4.323 4.340 -0.000 0.000 0.199 318 Q C 2.056 178.153 176.000 0.161 0.000 0.950 318 Q CA 0.536 56.405 55.803 0.109 0.000 0.863 318 Q CB 0.231 29.026 28.738 0.095 0.000 0.944 318 Q HN 0.473 nan 8.270 nan 0.000 0.465 319 I N 0.878 121.551 120.570 0.173 0.000 2.361 319 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 319 I C 2.457 178.764 176.117 0.316 0.000 1.133 319 I CA 0.993 62.447 61.300 0.256 0.000 1.413 319 I CB -0.141 37.989 38.000 0.217 0.000 1.073 319 I HN 0.185 nan 8.210 nan 0.000 0.424 320 Q N 1.124 121.042 119.800 0.197 0.000 2.084 320 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 320 Q C 2.159 178.292 176.000 0.223 0.000 0.978 320 Q CA 1.750 57.663 55.803 0.185 0.000 0.844 320 Q CB -0.220 28.580 28.738 0.104 0.000 0.898 320 Q HN 0.439 nan 8.270 nan 0.000 0.426 321 Q N -0.493 119.410 119.800 0.171 0.000 2.135 321 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 321 Q C 2.096 178.194 176.000 0.163 0.000 0.981 321 Q CA 1.554 57.435 55.803 0.131 0.000 0.856 321 Q CB -0.133 28.662 28.738 0.095 0.000 0.902 321 Q HN 0.484 nan 8.270 nan 0.000 0.425 322 I N -0.500 120.228 120.570 0.263 0.000 2.252 322 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 322 I C 1.651 177.950 176.117 0.302 0.000 1.102 322 I CA 0.969 62.483 61.300 0.357 0.000 1.385 322 I CB -0.126 38.120 38.000 0.411 0.000 1.064 322 I HN 0.128 nan 8.210 nan 0.000 0.414 323 F N 1.117 121.183 119.950 0.193 0.000 2.451 323 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 323 F C 1.942 177.806 175.800 0.107 0.000 1.101 323 F CA 1.013 59.111 58.000 0.163 0.000 1.436 323 F CB -0.412 38.666 39.000 0.130 0.000 1.074 323 F HN 0.152 nan 8.300 nan 0.000 0.553 324 N N -0.837 117.978 118.700 0.191 0.000 2.353 324 N HA -0.001 4.739 4.740 -0.000 0.000 0.185 324 N C 1.372 176.857 175.510 -0.042 0.000 1.098 324 N CA 0.481 53.580 53.050 0.082 0.000 0.872 324 N CB 0.041 38.567 38.487 0.065 0.000 0.970 324 N HN 0.397 nan 8.380 nan 0.000 0.467 325 Q N -1.342 118.365 119.800 -0.154 0.000 2.391 325 Q HA 0.194 4.533 4.340 -0.000 0.000 0.243 325 Q C -0.352 175.272 176.000 -0.627 0.000 0.874 325 Q CA 0.341 55.860 55.803 -0.473 0.000 0.950 325 Q CB 0.797 29.061 28.738 -0.789 0.000 1.103 325 Q HN 0.234 nan 8.270 nan 0.000 0.544 326 Y N 0.000 120.322 120.300 0.036 0.000 2.660 326 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 326 Y CA 0.000 58.137 58.100 0.062 0.000 1.940 326 Y CB 0.000 38.514 38.460 0.089 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758