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 3mq6_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFTYSIEATR NLATTERCIQ DIRXXXXXXR STQFQLAQQN MLAYTFGEVI DATA SEQUENCE PGFASAGING MDYRDVIGRP VENAVTEGTH FFRDDFRVDS NAKAKVAGDI DATA SEQUENCE FEIVSSAVMW NCAARWNSLM VGEGWRSQPR YSRPTLSPSP RRQVAVLNLP DATA SEQUENCE RSFDWVSLLV PESQEVIEEF RAGLRKDGLG LPTSTPDLAV VVLPEEFQND DATA SEQUENCE EMWREEIAGL TRPNQILLSG AYQRLQGRVQ PGEISLAVAF KRSLRSDRLY DATA SEQUENCE QPLYEANVMQ LLLEGKLGAP KVEFEVHTLA PEGTNAFVTY EAASLYGLAE DATA SEQUENCE GRSAVHRAIR ELYVPPTAAD LARRFFAFLN ERMELVNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.344 177.300 0.073 0.000 1.155 2 P CA 0.000 63.112 63.100 0.021 0.000 0.800 2 P CB 0.000 31.700 31.700 0.000 0.000 0.726 3 F N 0.737 120.683 119.950 -0.007 0.000 2.084 3 F HA 0.017 4.546 4.527 0.002 0.000 0.296 3 F C 0.850 176.669 175.800 0.032 0.000 1.111 3 F CA 1.579 59.587 58.000 0.013 0.000 1.224 3 F CB -0.281 38.725 39.000 0.010 0.000 0.991 3 F HN 0.246 nan 8.300 nan 0.000 0.471 4 T N 1.421 116.046 114.554 0.118 0.000 2.870 4 T HA -0.005 4.347 4.350 0.002 0.000 0.300 4 T C -0.744 173.974 174.700 0.031 0.000 0.989 4 T CA -0.145 61.978 62.100 0.039 0.000 1.139 4 T CB -0.001 68.922 68.868 0.093 0.000 0.920 4 T HN 0.167 nan 8.240 nan 0.000 0.537 5 Y N 2.709 122.966 120.300 -0.071 0.000 2.683 5 Y HA 0.247 4.799 4.550 0.002 0.000 0.340 5 Y C 0.650 176.536 175.900 -0.023 0.000 1.245 5 Y CA 0.584 58.653 58.100 -0.051 0.000 1.485 5 Y CB 0.479 38.904 38.460 -0.059 0.000 1.328 5 Y HN 0.609 nan 8.280 nan 0.000 0.603 6 S N 6.228 121.543 115.700 -0.642 0.000 2.668 6 S HA 0.342 4.813 4.470 0.002 0.000 0.277 6 S C 0.392 174.754 174.600 -0.395 0.000 1.170 6 S CA -0.824 57.187 58.200 -0.315 0.000 0.994 6 S CB 0.315 63.403 63.200 -0.188 0.000 1.051 6 S HN 0.803 nan 8.310 nan 0.000 0.484 7 I N 3.404 123.932 120.570 -0.070 0.000 2.286 7 I HA -0.135 4.036 4.170 0.002 0.000 0.248 7 I C 2.556 178.645 176.117 -0.046 0.000 1.115 7 I CA 1.436 62.744 61.300 0.015 0.000 1.392 7 I CB -0.150 37.906 38.000 0.094 0.000 1.065 7 I HN 0.794 nan 8.210 nan 0.000 0.418 8 E N 1.349 121.517 120.200 -0.052 0.000 2.031 8 E HA -0.247 4.105 4.350 0.002 0.000 0.193 8 E C 2.324 178.883 176.600 -0.069 0.000 0.994 8 E CA 1.466 57.840 56.400 -0.045 0.000 0.800 8 E CB -0.078 29.602 29.700 -0.034 0.000 0.752 8 E HN 0.450 nan 8.360 nan 0.000 0.447 9 A N 0.142 122.898 122.820 -0.108 0.000 1.917 9 A HA -0.221 4.100 4.320 0.002 0.000 0.219 9 A C 2.404 179.915 177.584 -0.122 0.000 1.182 9 A CA 2.274 54.241 52.037 -0.117 0.000 0.633 9 A CB -1.088 17.821 19.000 -0.152 0.000 0.819 9 A HN 0.374 nan 8.150 nan 0.000 0.448 10 T N -1.049 113.402 114.554 -0.171 0.000 2.777 10 T HA -0.118 4.233 4.350 0.002 0.000 0.266 10 T C 2.022 176.696 174.700 -0.044 0.000 1.040 10 T CA 1.420 63.450 62.100 -0.117 0.000 1.141 10 T CB -0.206 68.597 68.868 -0.108 0.000 0.868 10 T HN 0.560 nan 8.240 nan 0.000 0.444 11 R N 1.084 121.564 120.500 -0.034 0.000 2.193 11 R HA -0.018 4.323 4.340 0.002 0.000 0.229 11 R C 1.383 177.673 176.300 -0.017 0.000 1.110 11 R CA 1.010 57.102 56.100 -0.013 0.000 0.988 11 R CB -0.045 30.251 30.300 -0.007 0.000 0.871 11 R HN 0.228 nan 8.270 nan 0.000 0.458 12 N N 0.076 118.760 118.700 -0.027 0.000 2.412 12 N HA 0.041 4.783 4.740 0.002 0.000 0.184 12 N C -0.159 175.338 175.510 -0.021 0.000 1.101 12 N CA 0.284 53.320 53.050 -0.023 0.000 0.881 12 N CB 0.211 38.682 38.487 -0.027 0.000 0.969 12 N HN 0.152 nan 8.380 nan 0.000 0.459 13 L N 0.885 122.095 121.223 -0.023 0.000 2.426 13 L HA 0.288 4.630 4.340 0.002 0.000 0.271 13 L C 0.923 177.787 176.870 -0.010 0.000 1.169 13 L CA -0.683 54.147 54.840 -0.017 0.000 0.836 13 L CB 0.442 42.490 42.059 -0.018 0.000 1.112 13 L HN -0.001 nan 8.230 nan 0.000 0.465 14 A N 1.636 124.452 122.820 -0.008 0.000 2.429 14 A HA 0.080 4.401 4.320 0.002 0.000 0.242 14 A C 1.421 179.003 177.584 -0.003 0.000 1.088 14 A CA 0.446 52.480 52.037 -0.005 0.000 0.784 14 A CB 0.312 19.309 19.000 -0.004 0.000 1.038 14 A HN 0.889 nan 8.150 nan 0.000 0.501 15 T N -0.489 114.064 114.554 -0.002 0.000 2.759 15 T HA -0.178 4.173 4.350 0.002 0.000 0.269 15 T C 1.580 176.280 174.700 0.000 0.000 1.042 15 T CA 2.766 64.865 62.100 -0.000 0.000 1.140 15 T CB -0.742 68.126 68.868 -0.001 0.000 0.864 15 T HN 1.106 nan 8.240 nan 0.000 0.455 16 T N -1.641 112.913 114.554 -0.000 0.000 3.129 16 T HA 0.248 4.599 4.350 0.002 0.000 0.251 16 T C 1.350 176.050 174.700 0.001 0.000 1.117 16 T CA 0.379 62.480 62.100 0.000 0.000 1.034 16 T CB -0.134 68.734 68.868 -0.000 0.000 0.968 16 T HN 0.561 nan 8.240 nan 0.000 0.526 17 E N 0.359 120.559 120.200 -0.000 0.000 2.481 17 E HA 0.185 4.536 4.350 0.002 0.000 0.198 17 E C 0.491 177.092 176.600 0.001 0.000 1.027 17 E CA -0.371 56.028 56.400 -0.000 0.000 0.900 17 E CB 0.467 30.165 29.700 -0.004 0.000 0.993 17 E HN 0.444 nan 8.360 nan 0.000 0.482 18 R N 0.196 120.699 120.500 0.004 0.000 2.594 18 R HA 0.107 4.448 4.340 0.002 0.000 0.272 18 R C 0.809 177.117 176.300 0.014 0.000 1.074 18 R CA -0.363 55.743 56.100 0.010 0.000 1.105 18 R CB 0.697 31.005 30.300 0.013 0.000 1.008 18 R HN 0.182 nan 8.270 nan 0.000 0.472 19 C N 1.886 121.200 119.300 0.023 0.000 2.422 19 C HA -0.003 4.458 4.460 0.002 0.000 0.279 19 C C 1.103 176.105 174.990 0.021 0.000 1.305 19 C CA 0.288 59.321 59.018 0.026 0.000 1.757 19 C CB -0.361 27.404 27.740 0.041 0.000 1.962 19 C HN 0.497 nan 8.230 nan 0.000 0.499 20 I N 1.769 122.352 120.570 0.021 0.000 2.339 20 I HA 0.304 4.475 4.170 0.002 0.000 0.290 20 I C -0.361 175.761 176.117 0.009 0.000 0.994 20 I CA -0.154 61.153 61.300 0.013 0.000 1.191 20 I CB 0.656 38.663 38.000 0.011 0.000 1.343 20 I HN 0.267 nan 8.210 nan 0.000 0.458 21 Q N 3.909 123.712 119.800 0.005 0.000 2.314 21 Q HA 0.218 4.559 4.340 0.002 0.000 0.259 21 Q C -0.609 175.391 176.000 -0.001 0.000 0.951 21 Q CA -0.656 55.148 55.803 0.003 0.000 0.909 21 Q CB 2.237 30.977 28.738 0.002 0.000 1.236 21 Q HN 0.430 nan 8.270 nan 0.000 0.444 22 D N 3.293 123.691 120.400 -0.002 0.000 2.338 22 D HA 0.112 4.753 4.640 0.002 0.000 0.255 22 D C 0.370 176.666 176.300 -0.007 0.000 1.237 22 D CA -0.186 53.810 54.000 -0.005 0.000 0.883 22 D CB 0.284 41.081 40.800 -0.006 0.000 1.087 22 D HN 0.612 nan 8.370 nan 0.000 0.485 23 I N 0.634 121.199 120.570 -0.008 0.000 3.491 23 I HA 0.370 4.541 4.170 0.002 0.000 0.332 23 I C 0.436 176.545 176.117 -0.013 0.000 1.565 23 I CA -0.848 60.446 61.300 -0.009 0.000 1.050 23 I CB 0.160 38.156 38.000 -0.007 0.000 1.348 23 I HN -0.061 nan 8.210 nan 0.000 0.506 32 S N -1.380 114.288 115.700 -0.054 0.000 2.524 32 S HA 0.033 4.505 4.470 0.002 0.000 0.215 32 S C 0.470 175.013 174.600 -0.095 0.000 0.986 32 S CA -0.216 57.943 58.200 -0.069 0.000 0.911 32 S CB 0.185 63.349 63.200 -0.058 0.000 0.805 32 S HN 0.562 nan 8.310 nan 0.000 0.501 33 T N 3.309 117.811 114.554 -0.088 0.000 2.903 33 T HA -0.004 4.348 4.350 0.002 0.000 0.299 33 T C 0.813 175.402 174.700 -0.185 0.000 1.041 33 T CA 0.378 62.413 62.100 -0.108 0.000 1.138 33 T CB 0.503 69.328 68.868 -0.072 0.000 1.040 33 T HN 0.421 nan 8.240 nan 0.000 0.524 34 Q N 0.494 120.128 119.800 -0.277 0.000 2.481 34 Q HA 0.183 4.524 4.340 0.002 0.000 0.219 34 Q C -0.319 175.214 176.000 -0.778 0.000 0.920 34 Q CA 0.697 56.153 55.803 -0.580 0.000 0.915 34 Q CB 0.523 28.810 28.738 -0.751 0.000 1.057 34 Q HN 0.623 nan 8.270 nan 0.000 0.581 35 F N 1.259 121.141 119.950 -0.114 0.000 2.477 35 F HA 0.350 4.878 4.527 0.002 0.000 0.335 35 F C -0.063 175.726 175.800 -0.018 0.000 1.130 35 F CA -0.919 57.035 58.000 -0.078 0.000 0.948 35 F CB 1.592 40.586 39.000 -0.009 0.000 1.154 35 F HN -0.116 nan 8.300 nan 0.000 0.439 36 Q N 3.454 123.347 119.800 0.155 0.000 2.256 36 Q HA 0.484 4.825 4.340 0.002 0.000 0.254 36 Q C -0.991 175.089 176.000 0.132 0.000 0.916 36 Q CA -0.563 55.300 55.803 0.100 0.000 0.932 36 Q CB 1.002 29.772 28.738 0.053 0.000 1.207 36 Q HN 0.718 nan 8.270 nan 0.000 0.426 37 L N 3.619 124.909 121.223 0.111 0.000 2.407 37 L HA 0.256 4.597 4.340 0.002 0.000 0.282 37 L C 0.015 176.928 176.870 0.072 0.000 1.110 37 L CA -0.459 54.444 54.840 0.105 0.000 0.863 37 L CB 0.503 42.617 42.059 0.092 0.000 1.207 37 L HN 0.715 nan 8.230 nan 0.000 0.454 38 A N 4.466 127.324 122.820 0.064 0.000 2.805 38 A HA 0.175 4.496 4.320 0.002 0.000 0.301 38 A C 1.312 178.922 177.584 0.044 0.000 1.557 38 A CA -0.529 51.535 52.037 0.045 0.000 1.254 38 A CB 0.058 19.079 19.000 0.036 0.000 1.114 38 A HN 0.896 nan 8.150 nan 0.000 0.553 39 Q N 1.663 121.489 119.800 0.044 0.000 2.119 39 Q HA -0.258 4.083 4.340 0.002 0.000 0.201 39 Q C 1.336 177.365 176.000 0.050 0.000 0.972 39 Q CA 1.811 57.644 55.803 0.049 0.000 0.847 39 Q CB -0.284 28.481 28.738 0.045 0.000 0.903 39 Q HN 0.829 nan 8.270 nan 0.000 0.433 40 Q N 0.489 120.311 119.800 0.037 0.000 2.079 40 Q HA -0.105 4.236 4.340 0.002 0.000 0.200 40 Q C 1.887 177.914 176.000 0.045 0.000 0.974 40 Q CA 1.324 57.147 55.803 0.033 0.000 0.840 40 Q CB -0.057 28.691 28.738 0.017 0.000 0.898 40 Q HN 0.478 nan 8.270 nan 0.000 0.430 41 N N 0.462 119.187 118.700 0.043 0.000 2.149 41 N HA -0.134 4.607 4.740 0.002 0.000 0.188 41 N C 1.622 177.181 175.510 0.082 0.000 1.019 41 N CA 1.329 54.410 53.050 0.053 0.000 0.857 41 N CB -0.112 38.394 38.487 0.032 0.000 0.997 41 N HN 0.297 nan 8.380 nan 0.000 0.426 42 M N -0.048 119.596 119.600 0.073 0.000 2.156 42 M HA -0.025 4.456 4.480 0.002 0.000 0.264 42 M C 1.982 178.361 176.300 0.132 0.000 1.067 42 M CA 0.989 56.342 55.300 0.088 0.000 1.131 42 M CB -0.238 32.402 32.600 0.066 0.000 1.368 42 M HN 0.033 nan 8.290 nan 0.000 0.416 43 L N -0.000 121.304 121.223 0.135 0.000 2.012 43 L HA -0.200 4.141 4.340 0.002 0.000 0.210 43 L C 2.852 179.820 176.870 0.164 0.000 1.073 43 L CA 1.349 56.304 54.840 0.191 0.000 0.748 43 L CB -0.868 41.275 42.059 0.140 0.000 0.891 43 L HN 0.315 nan 8.230 nan 0.000 0.431 44 A N -1.047 121.841 122.820 0.114 0.000 1.933 44 A HA -0.280 4.041 4.320 0.002 0.000 0.218 44 A C 2.161 179.794 177.584 0.082 0.000 1.175 44 A CA 1.609 53.697 52.037 0.085 0.000 0.628 44 A CB -0.818 18.221 19.000 0.064 0.000 0.814 44 A HN 0.474 nan 8.150 nan 0.000 0.444 45 Y N 0.889 121.183 120.300 -0.010 0.000 2.109 45 Y HA -0.156 4.395 4.550 0.002 0.000 0.285 45 Y C 2.713 178.558 175.900 -0.091 0.000 1.131 45 Y CA 2.463 60.539 58.100 -0.041 0.000 1.121 45 Y CB -0.404 38.031 38.460 -0.042 0.000 0.987 45 Y HN 0.300 nan 8.280 nan 0.000 0.495 46 T N -0.355 114.194 114.554 -0.009 0.000 2.942 46 T HA -0.063 4.288 4.350 0.002 0.000 0.265 46 T C 0.642 175.028 174.700 -0.524 0.000 1.062 46 T CA 1.173 63.072 62.100 -0.335 0.000 1.139 46 T CB -0.272 68.300 68.868 -0.492 0.000 0.883 46 T HN 0.184 nan 8.240 nan 0.000 0.468 47 F N 0.691 120.647 119.950 0.010 0.000 2.698 47 F HA 0.451 4.979 4.527 0.002 0.000 0.304 47 F C 1.961 177.750 175.800 -0.019 0.000 1.108 47 F CA -1.306 56.696 58.000 0.003 0.000 1.263 47 F CB -0.422 38.591 39.000 0.021 0.000 1.013 47 F HN 0.113 nan 8.300 nan 0.000 0.532 48 G N 0.367 109.206 108.800 0.065 0.000 2.507 48 G HA2 -0.235 3.726 3.960 0.002 0.000 0.221 48 G HA3 -0.235 3.726 3.960 0.002 0.000 0.221 48 G C 1.182 176.098 174.900 0.026 0.000 1.119 48 G CA 1.076 46.189 45.100 0.021 0.000 0.751 48 G HN 0.451 nan 8.290 nan 0.000 0.574 49 E N -1.389 118.831 120.200 0.034 0.000 2.810 49 E HA 0.342 4.694 4.350 0.002 0.000 0.214 49 E C -1.056 175.595 176.600 0.084 0.000 0.980 49 E CA -0.234 56.188 56.400 0.037 0.000 1.159 49 E CB 1.768 31.467 29.700 -0.000 0.000 1.047 49 E HN 0.141 nan 8.360 nan 0.000 0.484 50 V N 2.379 122.388 119.914 0.157 0.000 2.623 50 V HA 0.299 4.420 4.120 0.002 0.000 0.304 50 V C -0.905 175.340 176.094 0.252 0.000 1.054 50 V CA -0.765 61.670 62.300 0.224 0.000 0.882 50 V CB 2.154 34.149 31.823 0.287 0.000 1.002 50 V HN 0.178 nan 8.190 nan 0.000 0.424 51 I N 6.163 126.846 120.570 0.188 0.000 2.354 51 I HA 0.394 4.565 4.170 0.002 0.000 0.286 51 I C -2.435 173.821 176.117 0.233 0.000 1.007 51 I CA -2.613 58.765 61.300 0.130 0.000 1.167 51 I CB 1.692 39.737 38.000 0.076 0.000 1.320 51 I HN 0.352 nan 8.210 nan 0.000 0.458 52 P HA 0.102 nan 4.420 nan 0.000 0.263 52 P C 0.966 178.417 177.300 0.252 0.000 1.175 52 P CA 0.891 64.119 63.100 0.213 0.000 0.761 52 P CB 0.586 32.408 31.700 0.204 0.000 0.794 53 G N 1.420 110.330 108.800 0.183 0.000 2.195 53 G HA2 -0.284 3.677 3.960 0.002 0.000 0.246 53 G HA3 -0.284 3.677 3.960 0.002 0.000 0.246 53 G C 0.347 175.156 174.900 -0.152 0.000 0.984 53 G CA -0.259 44.883 45.100 0.071 0.000 0.633 53 G HN 0.477 nan 8.290 nan 0.000 0.525 54 F N 1.028 121.082 119.950 0.174 0.000 2.815 54 F HA 0.717 5.245 4.527 0.002 0.000 0.323 54 F C 1.142 177.009 175.800 0.110 0.000 1.151 54 F CA 0.291 58.390 58.000 0.164 0.000 1.191 54 F CB 0.698 39.788 39.000 0.150 0.000 1.069 54 F HN 0.466 nan 8.300 nan 0.000 0.514 55 A N -0.190 122.751 122.820 0.201 0.000 3.509 55 A HA 0.700 5.021 4.320 0.002 0.000 0.188 55 A C 0.204 177.840 177.584 0.087 0.000 1.116 55 A CA -0.113 52.014 52.037 0.150 0.000 0.859 55 A CB -0.266 18.832 19.000 0.164 0.000 1.471 55 A HN 0.078 nan 8.150 nan 0.000 0.606 56 S N -0.394 115.351 115.700 0.075 0.000 2.563 56 S HA 0.329 4.800 4.470 0.002 0.000 0.284 56 S C 1.154 175.777 174.600 0.037 0.000 1.331 56 S CA 0.099 58.327 58.200 0.047 0.000 1.047 56 S CB 0.840 64.067 63.200 0.045 0.000 0.859 56 S HN 1.847 nan 8.310 nan 0.000 0.514 57 A N 3.404 126.232 122.820 0.013 0.000 2.032 57 A HA 0.056 4.377 4.320 0.002 0.000 0.221 57 A C 2.196 179.794 177.584 0.023 0.000 1.165 57 A CA 1.797 53.835 52.037 0.001 0.000 0.645 57 A CB -1.724 17.269 19.000 -0.012 0.000 0.807 57 A HN 1.166 nan 8.150 nan 0.000 0.453 58 G N 0.195 109.015 108.800 0.033 0.000 2.433 58 G HA2 -0.208 3.753 3.960 0.002 0.000 0.216 58 G HA3 -0.208 3.753 3.960 0.002 0.000 0.216 58 G C 1.514 176.454 174.900 0.066 0.000 1.186 58 G CA 1.156 46.282 45.100 0.044 0.000 0.779 58 G HN 0.493 nan 8.290 nan 0.000 0.543 59 I N 1.201 121.821 120.570 0.084 0.000 2.252 59 I HA -0.153 4.018 4.170 0.002 0.000 0.245 59 I C 2.332 178.526 176.117 0.128 0.000 1.102 59 I CA 0.856 62.231 61.300 0.125 0.000 1.385 59 I CB -0.308 37.786 38.000 0.158 0.000 1.064 59 I HN 0.088 nan 8.210 nan 0.000 0.414 60 N N 1.238 119.993 118.700 0.092 0.000 2.223 60 N HA -0.106 4.635 4.740 0.002 0.000 0.185 60 N C 1.786 177.335 175.510 0.064 0.000 1.016 60 N CA 1.594 54.688 53.050 0.072 0.000 0.863 60 N CB -0.550 37.951 38.487 0.023 0.000 0.983 60 N HN 0.414 nan 8.380 nan 0.000 0.429 61 G N -0.182 108.654 108.800 0.059 0.000 2.986 61 G HA2 0.091 4.053 3.960 0.002 0.000 0.213 61 G HA3 0.091 4.053 3.960 0.002 0.000 0.213 61 G C 0.583 175.527 174.900 0.073 0.000 1.156 61 G CA -0.369 44.764 45.100 0.055 0.000 0.763 61 G HN 0.184 nan 8.290 nan 0.000 0.547 62 M N 1.428 121.085 119.600 0.095 0.000 2.245 62 M HA 0.167 4.648 4.480 0.002 0.000 0.330 62 M C -0.307 176.075 176.300 0.135 0.000 1.098 62 M CA -0.548 54.816 55.300 0.107 0.000 1.172 62 M CB 0.720 33.392 32.600 0.119 0.000 1.467 62 M HN -0.007 nan 8.290 nan 0.000 0.454 63 D N 3.058 123.528 120.400 0.116 0.000 2.570 63 D HA -0.162 4.480 4.640 0.002 0.000 0.243 63 D C 0.403 176.819 176.300 0.192 0.000 1.171 63 D CA 0.539 54.614 54.000 0.124 0.000 0.879 63 D CB 0.233 41.081 40.800 0.080 0.000 1.143 63 D HN 0.598 nan 8.370 nan 0.000 0.511 64 Y N 5.417 125.748 120.300 0.052 0.000 2.207 64 Y HA -0.208 4.343 4.550 0.001 0.000 0.287 64 Y C 2.008 177.941 175.900 0.054 0.000 1.156 64 Y CA 1.627 59.770 58.100 0.072 0.000 1.182 64 Y CB -0.023 38.484 38.460 0.078 0.000 0.979 64 Y HN 0.486 nan 8.280 nan 0.000 0.521 65 R N -0.189 120.323 120.500 0.020 0.000 2.117 65 R HA -0.195 4.146 4.340 0.002 0.000 0.243 65 R C 1.760 178.035 176.300 -0.042 0.000 1.143 65 R CA 1.593 57.641 56.100 -0.086 0.000 0.968 65 R CB -0.371 29.896 30.300 -0.056 0.000 0.863 65 R HN 0.357 nan 8.270 nan 0.000 0.444 66 D N -0.015 120.401 120.400 0.026 0.000 2.144 66 D HA -0.092 4.549 4.640 0.002 0.000 0.200 66 D C 2.016 178.359 176.300 0.072 0.000 0.978 66 D CA 0.960 54.986 54.000 0.044 0.000 0.833 66 D CB -0.149 40.688 40.800 0.061 0.000 0.961 66 D HN 0.020 nan 8.370 nan 0.000 0.470 67 V N 1.818 121.805 119.914 0.120 0.000 2.237 67 V HA -0.216 3.905 4.120 0.002 0.000 0.245 67 V C 2.476 178.697 176.094 0.211 0.000 1.046 67 V CA 1.037 63.471 62.300 0.223 0.000 1.007 67 V CB -0.341 31.688 31.823 0.343 0.000 0.638 67 V HN 0.163 nan 8.190 nan 0.000 0.445 68 I N 1.314 121.880 120.570 -0.007 0.000 2.423 68 I HA -0.173 3.998 4.170 0.002 0.000 0.254 68 I C 2.418 178.562 176.117 0.045 0.000 1.151 68 I CA 2.014 63.303 61.300 -0.020 0.000 1.421 68 I CB -1.843 36.020 38.000 -0.228 0.000 1.079 68 I HN 0.443 nan 8.210 nan 0.000 0.431 69 G N 0.065 108.876 108.800 0.018 0.000 2.623 69 G HA2 -0.179 3.782 3.960 0.002 0.000 0.214 69 G HA3 -0.179 3.782 3.960 0.002 0.000 0.214 69 G C 1.776 176.698 174.900 0.036 0.000 1.138 69 G CA 0.103 45.214 45.100 0.019 0.000 0.794 69 G HN 0.200 nan 8.290 nan 0.000 0.535 70 R N 1.522 122.051 120.500 0.047 0.000 2.083 70 R HA -0.034 4.308 4.340 0.002 0.000 0.237 70 R C -0.175 176.116 176.300 -0.016 0.000 1.137 70 R CA 1.537 57.637 56.100 0.001 0.000 0.951 70 R CB -1.243 29.030 30.300 -0.045 0.000 0.851 70 R HN 0.292 nan 8.270 nan 0.000 0.434 71 P HA -0.104 nan 4.420 nan 0.000 0.216 71 P C 1.311 178.631 177.300 0.034 0.000 1.153 71 P CA 1.044 64.154 63.100 0.016 0.000 0.848 71 P CB -0.034 31.716 31.700 0.084 0.000 0.787 72 V N 0.265 120.207 119.914 0.047 0.000 2.407 72 V HA -0.249 3.872 4.120 0.002 0.000 0.248 72 V C 2.529 178.651 176.094 0.047 0.000 1.055 72 V CA 1.964 64.296 62.300 0.052 0.000 1.049 72 V CB -1.108 30.747 31.823 0.053 0.000 0.662 72 V HN 0.225 nan 8.190 nan 0.000 0.455 73 E N 0.390 120.609 120.200 0.032 0.000 2.051 73 E HA -0.257 4.094 4.350 0.002 0.000 0.192 73 E C 2.015 178.620 176.600 0.008 0.000 0.991 73 E CA 1.851 58.266 56.400 0.025 0.000 0.799 73 E CB -0.212 29.499 29.700 0.018 0.000 0.748 73 E HN 0.746 nan 8.360 nan 0.000 0.449 74 N N -0.210 118.488 118.700 -0.003 0.000 2.166 74 N HA -0.144 4.597 4.740 0.002 0.000 0.186 74 N C 1.805 177.256 175.510 -0.098 0.000 1.019 74 N CA 0.768 53.799 53.050 -0.031 0.000 0.856 74 N CB -0.104 38.398 38.487 0.025 0.000 0.993 74 N HN 0.182 nan 8.380 nan 0.000 0.426 75 A N 0.565 123.349 122.820 -0.060 0.000 1.968 75 A HA -0.030 4.291 4.320 0.002 0.000 0.217 75 A C 2.339 179.890 177.584 -0.056 0.000 1.169 75 A CA 0.836 52.834 52.037 -0.064 0.000 0.638 75 A CB -0.426 18.582 19.000 0.014 0.000 0.812 75 A HN 0.080 nan 8.150 nan 0.000 0.446 76 V N -0.337 119.591 119.914 0.025 0.000 2.307 76 V HA -0.196 3.925 4.120 0.002 0.000 0.245 76 V C 2.751 178.795 176.094 -0.083 0.000 1.045 76 V CA 2.438 64.799 62.300 0.103 0.000 1.024 76 V CB -1.080 30.853 31.823 0.184 0.000 0.651 76 V HN 0.595 nan 8.190 nan 0.000 0.449 77 T N -0.456 114.056 114.554 -0.070 0.000 2.720 77 T HA -0.268 4.083 4.350 0.002 0.000 0.268 77 T C 1.841 176.441 174.700 -0.166 0.000 1.037 77 T CA 1.940 63.983 62.100 -0.096 0.000 1.144 77 T CB -0.217 68.610 68.868 -0.068 0.000 0.864 77 T HN 0.653 nan 8.240 nan 0.000 0.444 78 E N 0.617 120.697 120.200 -0.199 0.000 2.051 78 E HA -0.113 4.238 4.350 0.002 0.000 0.192 78 E C 2.550 179.036 176.600 -0.190 0.000 0.991 78 E CA 1.197 57.492 56.400 -0.175 0.000 0.799 78 E CB -0.538 29.060 29.700 -0.169 0.000 0.748 78 E HN 0.499 nan 8.360 nan 0.000 0.449 79 G N -0.034 108.452 108.800 -0.522 0.000 2.440 79 G HA2 -0.290 3.671 3.960 0.002 0.000 0.218 79 G HA3 -0.290 3.671 3.960 0.002 0.000 0.218 79 G C 1.639 176.051 174.900 -0.812 0.000 1.154 79 G CA 1.404 45.849 45.100 -1.093 0.000 0.767 79 G HN 0.296 nan 8.290 nan 0.000 0.552 80 T N -0.324 113.875 114.554 -0.591 0.000 2.788 80 T HA -0.122 4.229 4.350 0.002 0.000 0.268 80 T C 2.000 176.596 174.700 -0.172 0.000 1.044 80 T CA 1.282 63.262 62.100 -0.201 0.000 1.139 80 T CB -0.363 68.462 68.868 -0.072 0.000 0.867 80 T HN 0.476 nan 8.240 nan 0.000 0.454 81 H N 0.070 118.948 119.070 -0.319 0.000 2.293 81 H HA -0.066 4.491 4.556 0.002 0.000 0.300 81 H C 1.869 176.896 175.328 -0.502 0.000 1.082 81 H CA 1.657 57.450 56.048 -0.425 0.000 1.308 81 H CB -0.375 29.033 29.762 -0.590 0.000 1.375 81 H HN 0.383 nan 8.280 nan 0.000 0.495 82 F N -0.727 119.024 119.950 -0.331 0.000 2.416 82 F HA 0.012 4.540 4.527 0.002 0.000 0.296 82 F C 1.521 176.828 175.800 -0.823 0.000 1.099 82 F CA 0.602 58.207 58.000 -0.658 0.000 1.427 82 F CB 0.018 38.424 39.000 -0.990 0.000 1.079 82 F HN 0.087 nan 8.300 nan 0.000 0.536 83 F N -1.215 118.718 119.950 -0.028 0.000 2.746 83 F HA 0.265 4.793 4.527 0.002 0.000 0.320 83 F C 0.985 176.779 175.800 -0.009 0.000 1.097 83 F CA -0.658 57.325 58.000 -0.028 0.000 1.195 83 F CB 0.001 38.895 39.000 -0.177 0.000 1.056 83 F HN -0.332 nan 8.300 nan 0.000 0.562 84 R N 0.572 121.109 120.500 0.063 0.000 3.910 84 R HA -0.274 4.067 4.340 0.002 0.000 0.415 84 R C 0.638 177.008 176.300 0.116 0.000 0.241 84 R CA 1.617 57.743 56.100 0.042 0.000 1.327 84 R CB -1.929 28.380 30.300 0.015 0.000 1.012 84 R HN 0.346 nan 8.270 nan 0.000 0.557 85 D N 1.558 122.015 120.400 0.095 0.000 2.363 85 D HA -0.002 4.640 4.640 0.002 0.000 0.226 85 D C 0.636 177.013 176.300 0.129 0.000 1.020 85 D CA 0.704 54.763 54.000 0.098 0.000 0.892 85 D CB -0.267 40.569 40.800 0.061 0.000 0.900 85 D HN 0.316 nan 8.370 nan 0.000 0.531 86 D N -0.295 120.214 120.400 0.182 0.000 2.323 86 D HA 0.009 4.650 4.640 0.002 0.000 0.209 86 D C 0.091 176.565 176.300 0.289 0.000 0.973 86 D CA -0.052 54.090 54.000 0.238 0.000 0.874 86 D CB -0.227 40.760 40.800 0.311 0.000 0.930 86 D HN 0.199 nan 8.370 nan 0.000 0.521 87 F N 1.914 121.875 119.950 0.018 0.000 2.495 87 F HA 0.313 4.842 4.527 0.002 0.000 0.365 87 F C 0.291 176.096 175.800 0.008 0.000 1.090 87 F CA -0.175 57.719 58.000 -0.176 0.000 1.235 87 F CB 0.363 39.248 39.000 -0.192 0.000 1.119 87 F HN -0.346 nan 8.300 nan 0.000 0.562 88 R N 4.879 124.958 120.500 -0.702 0.000 2.572 88 R HA 0.552 4.893 4.340 0.002 0.000 0.273 88 R C -1.944 174.082 176.300 -0.456 0.000 1.168 88 R CA -0.663 55.156 56.100 -0.468 0.000 1.021 88 R CB 1.483 31.720 30.300 -0.106 0.000 1.249 88 R HN 0.616 nan 8.270 nan 0.000 0.423 89 V N -0.077 119.564 119.914 -0.455 0.000 2.735 89 V HA 0.565 4.686 4.120 0.002 0.000 0.310 89 V C -0.300 175.723 176.094 -0.118 0.000 1.061 89 V CA -0.904 61.269 62.300 -0.212 0.000 0.913 89 V CB 1.943 33.678 31.823 -0.147 0.000 1.005 89 V HN 0.769 nan 8.190 nan 0.000 0.428 90 D N 2.679 123.039 120.400 -0.067 0.000 2.399 90 D HA 0.077 4.719 4.640 0.002 0.000 0.241 90 D C 1.436 177.719 176.300 -0.028 0.000 1.133 90 D CA 0.769 54.742 54.000 -0.044 0.000 0.890 90 D CB 2.024 42.805 40.800 -0.033 0.000 1.201 90 D HN 0.956 nan 8.370 nan 0.000 0.432 91 S N 3.059 118.746 115.700 -0.022 0.000 2.419 91 S HA -0.184 4.287 4.470 0.002 0.000 0.233 91 S C 1.322 175.921 174.600 -0.002 0.000 1.016 91 S CA 0.647 58.841 58.200 -0.011 0.000 0.974 91 S CB -0.059 63.136 63.200 -0.009 0.000 0.786 91 S HN 0.472 nan 8.310 nan 0.000 0.492 92 N N 2.331 121.029 118.700 -0.003 0.000 2.331 92 N HA 0.186 4.927 4.740 0.002 0.000 0.180 92 N C 1.802 177.317 175.510 0.009 0.000 1.019 92 N CA 1.176 54.228 53.050 0.004 0.000 0.881 92 N CB -0.743 37.745 38.487 0.001 0.000 0.972 92 N HN 0.609 nan 8.380 nan 0.000 0.435 93 A N 1.452 124.276 122.820 0.007 0.000 1.854 93 A HA -0.079 4.242 4.320 0.002 0.000 0.214 93 A C 2.061 179.661 177.584 0.026 0.000 1.192 93 A CA 1.131 53.178 52.037 0.017 0.000 0.611 93 A CB -0.318 18.691 19.000 0.016 0.000 0.832 93 A HN 0.157 nan 8.150 nan 0.000 0.442 94 K N -0.163 120.251 120.400 0.022 0.000 2.103 94 K HA -0.133 4.188 4.320 0.002 0.000 0.207 94 K C 2.258 178.874 176.600 0.027 0.000 1.048 94 K CA 1.189 57.493 56.287 0.029 0.000 0.930 94 K CB -0.328 32.185 32.500 0.022 0.000 0.716 94 K HN 0.459 nan 8.250 nan 0.000 0.444 95 A N 1.973 124.806 122.820 0.021 0.000 1.873 95 A HA -0.170 4.151 4.320 0.002 0.000 0.215 95 A C 2.131 179.735 177.584 0.034 0.000 1.186 95 A CA 1.294 53.345 52.037 0.023 0.000 0.616 95 A CB -0.310 18.701 19.000 0.019 0.000 0.823 95 A HN 0.073 nan 8.150 nan 0.000 0.442 96 K N 0.196 120.616 120.400 0.033 0.000 2.026 96 K HA -0.101 4.221 4.320 0.002 0.000 0.208 96 K C 1.926 178.552 176.600 0.043 0.000 1.048 96 K CA 1.944 58.254 56.287 0.038 0.000 0.929 96 K CB -0.585 31.934 32.500 0.031 0.000 0.713 96 K HN 0.259 nan 8.250 nan 0.000 0.439 97 V N 1.461 121.400 119.914 0.042 0.000 2.358 97 V HA -0.191 3.930 4.120 0.002 0.000 0.246 97 V C 2.599 178.726 176.094 0.055 0.000 1.047 97 V CA 1.755 64.083 62.300 0.048 0.000 1.035 97 V CB -0.775 31.079 31.823 0.051 0.000 0.658 97 V HN 0.421 nan 8.190 nan 0.000 0.452 98 A N 0.625 123.476 122.820 0.051 0.000 1.940 98 A HA -0.126 4.195 4.320 0.002 0.000 0.219 98 A C 2.397 180.030 177.584 0.082 0.000 1.176 98 A CA 2.078 54.146 52.037 0.052 0.000 0.631 98 A CB -1.182 17.832 19.000 0.025 0.000 0.814 98 A HN 0.525 nan 8.150 nan 0.000 0.446 99 G N -0.320 108.533 108.800 0.087 0.000 2.414 99 G HA2 -0.218 3.743 3.960 0.002 0.000 0.215 99 G HA3 -0.218 3.743 3.960 0.002 0.000 0.215 99 G C 1.146 176.115 174.900 0.114 0.000 1.188 99 G CA 1.201 46.383 45.100 0.137 0.000 0.783 99 G HN 0.444 nan 8.290 nan 0.000 0.537 100 D N 0.501 120.938 120.400 0.062 0.000 2.123 100 D HA -0.075 4.566 4.640 0.002 0.000 0.196 100 D C 2.481 178.776 176.300 -0.008 0.000 0.992 100 D CA 0.454 54.465 54.000 0.018 0.000 0.833 100 D CB -0.191 40.619 40.800 0.017 0.000 0.954 100 D HN 0.359 nan 8.370 nan 0.000 0.455 101 I N 0.091 120.682 120.570 0.034 0.000 2.179 101 I HA -0.263 3.908 4.170 0.002 0.000 0.242 101 I C 2.149 178.272 176.117 0.010 0.000 1.088 101 I CA 0.614 61.935 61.300 0.035 0.000 1.357 101 I CB -0.178 37.876 38.000 0.091 0.000 1.051 101 I HN -0.054 nan 8.210 nan 0.000 0.409 102 F N 1.830 121.703 119.950 -0.128 0.000 2.120 102 F HA -0.274 4.255 4.527 0.003 0.000 0.300 102 F C 2.462 178.057 175.800 -0.342 0.000 1.095 102 F CA 2.090 59.971 58.000 -0.199 0.000 1.249 102 F CB -0.511 38.419 39.000 -0.117 0.000 0.995 102 F HN 0.134 nan 8.300 nan 0.000 0.480 103 E N 0.298 120.215 120.200 -0.472 0.000 2.046 103 E HA -0.170 4.181 4.350 0.002 0.000 0.190 103 E C 2.428 178.625 176.600 -0.671 0.000 0.982 103 E CA 1.546 57.443 56.400 -0.839 0.000 0.800 103 E CB -0.300 29.182 29.700 -0.363 0.000 0.756 103 E HN 0.520 nan 8.360 nan 0.000 0.449 104 I N 0.745 121.105 120.570 -0.349 0.000 2.226 104 I HA -0.241 3.930 4.170 0.002 0.000 0.245 104 I C 2.467 178.416 176.117 -0.280 0.000 1.100 104 I CA 0.643 61.788 61.300 -0.259 0.000 1.374 104 I CB -0.122 37.789 38.000 -0.149 0.000 1.057 104 I HN 0.042 nan 8.210 nan 0.000 0.413 105 V N -0.025 119.720 119.914 -0.283 0.000 2.307 105 V HA -0.242 3.879 4.120 0.002 0.000 0.245 105 V C 2.520 178.480 176.094 -0.222 0.000 1.045 105 V CA 2.085 64.214 62.300 -0.285 0.000 1.024 105 V CB -0.485 31.139 31.823 -0.333 0.000 0.651 105 V HN 0.356 nan 8.190 nan 0.000 0.449 106 S N 0.160 115.684 115.700 -0.293 0.000 2.382 106 S HA -0.185 4.286 4.470 0.002 0.000 0.228 106 S C 2.165 176.618 174.600 -0.244 0.000 1.027 106 S CA 1.703 59.769 58.200 -0.223 0.000 0.991 106 S CB -0.292 62.626 63.200 -0.469 0.000 0.823 106 S HN 0.609 nan 8.310 nan 0.000 0.469 107 S N 1.365 116.842 115.700 -0.372 0.000 2.447 107 S HA 0.053 4.524 4.470 0.002 0.000 0.233 107 S C 2.093 176.661 174.600 -0.054 0.000 1.006 107 S CA 0.779 58.870 58.200 -0.183 0.000 0.957 107 S CB -0.283 62.804 63.200 -0.188 0.000 0.773 107 S HN 0.604 nan 8.310 nan 0.000 0.507 108 A N 1.088 123.848 122.820 -0.099 0.000 1.898 108 A HA 0.067 4.388 4.320 0.002 0.000 0.214 108 A C 2.270 179.864 177.584 0.016 0.000 1.183 108 A CA 0.906 52.910 52.037 -0.054 0.000 0.622 108 A CB -0.763 18.150 19.000 -0.145 0.000 0.824 108 A HN 0.313 nan 8.150 nan 0.000 0.444 109 V N 0.274 120.199 119.914 0.019 0.000 2.252 109 V HA -0.382 3.739 4.120 0.002 0.000 0.249 109 V C 2.661 178.835 176.094 0.134 0.000 1.056 109 V CA 2.546 64.927 62.300 0.135 0.000 1.022 109 V CB -0.801 31.100 31.823 0.129 0.000 0.641 109 V HN 0.586 nan 8.190 nan 0.000 0.445 110 M N -1.512 118.117 119.600 0.048 0.000 2.159 110 M HA -0.190 4.291 4.480 0.002 0.000 0.263 110 M C 2.148 178.570 176.300 0.204 0.000 1.063 110 M CA 1.924 57.231 55.300 0.011 0.000 1.110 110 M CB -0.441 31.951 32.600 -0.347 0.000 1.374 110 M HN 0.615 nan 8.290 nan 0.000 0.411 111 W N 2.036 123.334 121.300 -0.002 0.000 2.318 111 W HA -0.255 4.406 4.660 0.002 0.000 0.313 111 W C 1.624 178.143 176.519 -0.000 0.000 1.221 111 W CA 1.930 59.292 57.345 0.028 0.000 1.266 111 W CB -0.624 28.819 29.460 -0.028 0.000 1.150 111 W HN 0.284 nan 8.180 nan 0.000 0.496 112 N N 0.074 118.825 118.700 0.085 0.000 2.188 112 N HA -0.139 4.602 4.740 0.002 0.000 0.184 112 N C 1.780 177.257 175.510 -0.056 0.000 1.018 112 N CA 1.977 54.861 53.050 -0.277 0.000 0.858 112 N CB -1.151 36.624 38.487 -1.187 0.000 0.989 112 N HN 0.070 nan 8.380 nan 0.000 0.426 113 C N 0.616 120.039 119.300 0.205 0.000 2.413 113 C HA -0.018 4.443 4.460 0.002 0.000 0.276 113 C C 2.810 178.032 174.990 0.386 0.000 1.248 113 C CA 0.649 59.868 59.018 0.334 0.000 1.742 113 C CB -1.320 26.352 27.740 -0.112 0.000 2.017 113 C HN 0.476 nan 8.230 nan 0.000 0.481 114 A N 0.674 123.636 122.820 0.237 0.000 1.902 114 A HA 0.057 4.379 4.320 0.002 0.000 0.217 114 A C 2.379 180.059 177.584 0.160 0.000 1.181 114 A CA 2.162 54.295 52.037 0.160 0.000 0.623 114 A CB -0.918 18.111 19.000 0.048 0.000 0.818 114 A HN 0.582 nan 8.150 nan 0.000 0.443 115 A N -0.277 122.559 122.820 0.028 0.000 1.877 115 A HA -0.174 4.147 4.320 0.002 0.000 0.216 115 A C 2.261 179.923 177.584 0.131 0.000 1.186 115 A CA 1.814 53.869 52.037 0.031 0.000 0.620 115 A CB -0.511 18.473 19.000 -0.028 0.000 0.822 115 A HN 0.549 nan 8.150 nan 0.000 0.443 116 R N -1.373 119.239 120.500 0.185 0.000 2.120 116 R HA -0.166 4.175 4.340 0.002 0.000 0.234 116 R C 2.096 178.554 176.300 0.264 0.000 1.123 116 R CA 1.578 57.758 56.100 0.133 0.000 0.975 116 R CB -0.327 30.028 30.300 0.091 0.000 0.866 116 R HN 0.847 nan 8.270 nan 0.000 0.446 117 W N 1.396 122.850 121.300 0.256 0.000 2.453 117 W HA -0.073 4.588 4.660 0.002 0.000 0.289 117 W C 0.819 177.426 176.519 0.147 0.000 1.215 117 W CA 0.841 58.353 57.345 0.280 0.000 1.297 117 W CB -0.380 29.214 29.460 0.225 0.000 1.113 117 W HN 0.122 nan 8.180 nan 0.000 0.551 118 N N 0.728 119.597 118.700 0.281 0.000 2.084 118 N HA -0.204 4.537 4.740 0.002 0.000 0.190 118 N C 1.992 177.512 175.510 0.017 0.000 1.030 118 N CA 2.140 55.262 53.050 0.120 0.000 0.849 118 N CB -1.125 37.467 38.487 0.174 0.000 1.012 118 N HN 0.072 nan 8.380 nan 0.000 0.423 119 S N 0.596 116.329 115.700 0.055 0.000 2.407 119 S HA -0.138 4.334 4.470 0.002 0.000 0.235 119 S C 1.772 176.371 174.600 -0.001 0.000 1.036 119 S CA 0.953 59.170 58.200 0.029 0.000 1.013 119 S CB -0.188 63.031 63.200 0.032 0.000 0.820 119 S HN 0.315 nan 8.310 nan 0.000 0.476 120 L N 0.448 121.660 121.223 -0.019 0.000 2.202 120 L HA 0.281 4.622 4.340 0.002 0.000 0.205 120 L C 2.102 178.846 176.870 -0.209 0.000 1.083 120 L CA 1.345 56.149 54.840 -0.060 0.000 0.790 120 L CB -0.548 41.528 42.059 0.029 0.000 0.942 120 L HN 0.213 nan 8.230 nan 0.000 0.452 121 M N -0.996 118.402 119.600 -0.337 0.000 2.279 121 M HA -0.071 4.410 4.480 0.002 0.000 0.264 121 M C 2.031 178.237 176.300 -0.157 0.000 1.062 121 M CA 1.082 56.184 55.300 -0.329 0.000 1.099 121 M CB -0.892 31.501 32.600 -0.345 0.000 1.394 121 M HN 0.172 nan 8.290 nan 0.000 0.426 122 V N -0.898 118.958 119.914 -0.097 0.000 3.647 122 V HA 0.222 4.344 4.120 0.002 0.000 0.279 122 V C 1.274 177.346 176.094 -0.037 0.000 1.314 122 V CA 1.012 63.285 62.300 -0.045 0.000 1.125 122 V CB 0.184 32.002 31.823 -0.008 0.000 0.907 122 V HN 0.700 nan 8.190 nan 0.000 0.434 123 G N 0.748 109.518 108.800 -0.050 0.000 2.134 123 G HA2 -0.198 3.763 3.960 0.002 0.000 0.209 123 G HA3 -0.198 3.763 3.960 0.002 0.000 0.209 123 G C 0.221 175.112 174.900 -0.016 0.000 0.993 123 G CA 0.246 45.324 45.100 -0.037 0.000 0.669 123 G HN 0.543 nan 8.290 nan 0.000 0.519 124 E N 0.289 120.485 120.200 -0.007 0.000 2.403 124 E HA 0.439 4.790 4.350 0.002 0.000 0.188 124 E C 1.574 178.188 176.600 0.022 0.000 1.056 124 E CA 0.304 56.708 56.400 0.007 0.000 0.892 124 E CB 0.313 30.019 29.700 0.009 0.000 1.049 124 E HN 1.474 nan 8.360 nan 0.000 0.465 125 G N 1.846 110.665 108.800 0.031 0.000 2.693 125 G HA2 -0.294 3.667 3.960 0.002 0.000 0.226 125 G HA3 -0.294 3.667 3.960 0.002 0.000 0.226 125 G C -1.237 173.764 174.900 0.169 0.000 1.354 125 G CA -0.285 44.861 45.100 0.076 0.000 0.873 125 G HN 0.305 nan 8.290 nan 0.000 0.562 126 W N 2.192 123.463 121.300 -0.049 0.000 2.393 126 W HA 0.611 5.272 4.660 0.002 0.000 0.315 126 W C 0.337 176.854 176.519 -0.004 0.000 1.009 126 W CA -1.070 56.248 57.345 -0.045 0.000 1.313 126 W CB 0.747 30.163 29.460 -0.073 0.000 1.269 126 W HN 0.750 nan 8.180 nan 0.000 0.420 127 R N 2.036 122.304 120.500 -0.386 0.000 2.619 127 R HA -0.090 4.252 4.340 0.002 0.000 0.268 127 R C 1.410 177.478 176.300 -0.386 0.000 0.990 127 R CA 1.346 57.255 56.100 -0.319 0.000 1.092 127 R CB 0.574 30.715 30.300 -0.265 0.000 0.935 127 R HN 0.520 nan 8.270 nan 0.000 0.415 128 S N 0.665 116.276 115.700 -0.148 0.000 2.559 128 S HA 0.002 4.473 4.470 0.002 0.000 0.226 128 S C 0.110 174.680 174.600 -0.049 0.000 1.000 128 S CA -0.493 57.668 58.200 -0.065 0.000 0.948 128 S CB 0.442 63.643 63.200 0.002 0.000 0.870 128 S HN 0.603 nan 8.310 nan 0.000 0.497 129 Q N 1.860 121.633 119.800 -0.046 0.000 2.320 129 Q HA 0.655 4.996 4.340 0.002 0.000 0.268 129 Q C -3.300 172.715 176.000 0.025 0.000 1.023 129 Q CA -1.601 54.190 55.803 -0.021 0.000 0.744 129 Q CB 1.630 30.369 28.738 0.001 0.000 1.246 129 Q HN 0.034 nan 8.270 nan 0.000 0.462 130 P HA 0.342 nan 4.420 nan 0.000 0.274 130 P C -0.921 176.245 177.300 -0.224 0.000 1.256 130 P CA -0.423 62.580 63.100 -0.162 0.000 0.795 130 P CB 0.431 31.954 31.700 -0.295 0.000 1.038 131 R N 0.856 121.218 120.500 -0.229 0.000 2.370 131 R HA 0.303 4.644 4.340 0.002 0.000 0.309 131 R C -0.838 175.318 176.300 -0.241 0.000 1.059 131 R CA 0.365 56.386 56.100 -0.132 0.000 0.981 131 R CB -1.262 28.999 30.300 -0.065 0.000 0.972 131 R HN 0.518 nan 8.270 nan 0.000 0.437 132 Y N 0.176 120.586 120.300 0.184 0.000 2.512 132 Y HA 0.392 4.943 4.550 0.002 0.000 0.348 132 Y C 0.468 176.563 175.900 0.325 0.000 0.990 132 Y CA -0.954 57.303 58.100 0.261 0.000 1.033 132 Y CB 2.606 41.276 38.460 0.350 0.000 1.259 132 Y HN 0.675 nan 8.280 nan 0.000 0.461 133 S N 2.571 118.469 115.700 0.330 0.000 2.537 133 S HA 0.080 4.552 4.470 0.002 0.000 0.286 133 S C 0.248 174.735 174.600 -0.189 0.000 1.299 133 S CA -0.399 57.858 58.200 0.094 0.000 1.067 133 S CB 0.023 63.253 63.200 0.049 0.000 0.864 133 S HN 0.514 nan 8.310 nan 0.000 0.494 134 R N 3.733 123.964 120.500 -0.447 0.000 2.421 134 R HA 0.107 4.448 4.340 0.002 0.000 0.305 134 R C -2.434 173.391 176.300 -0.791 0.000 1.039 134 R CA -1.268 54.137 56.100 -1.159 0.000 1.003 134 R CB -0.126 29.710 30.300 -0.772 0.000 0.959 134 R HN 0.299 nan 8.270 nan 0.000 0.427 135 P HA -0.078 nan 4.420 nan 0.000 0.267 135 P C 0.269 177.365 177.300 -0.340 0.000 1.195 135 P CA 0.325 63.155 63.100 -0.451 0.000 0.773 135 P CB 0.715 32.202 31.700 -0.354 0.000 0.837 136 T N -1.026 113.415 114.554 -0.189 0.000 3.014 136 T HA 0.110 4.461 4.350 0.002 0.000 0.250 136 T C 0.749 175.374 174.700 -0.125 0.000 1.060 136 T CA -0.167 61.841 62.100 -0.153 0.000 1.040 136 T CB -0.282 68.522 68.868 -0.105 0.000 0.971 136 T HN 0.104 nan 8.240 nan 0.000 0.497 137 L N 4.484 125.651 121.223 -0.093 0.000 2.529 137 L HA 0.238 4.579 4.340 0.002 0.000 0.287 137 L C 0.498 177.290 176.870 -0.129 0.000 1.241 137 L CA -0.148 54.651 54.840 -0.068 0.000 0.857 137 L CB 0.288 42.366 42.059 0.030 0.000 1.113 137 L HN 0.489 nan 8.230 nan 0.000 0.504 138 S N 4.920 120.559 115.700 -0.101 0.000 2.531 138 S HA 0.459 4.930 4.470 0.002 0.000 0.279 138 S C -2.315 172.200 174.600 -0.142 0.000 1.305 138 S CA -1.196 56.937 58.200 -0.113 0.000 1.058 138 S CB 0.256 63.409 63.200 -0.079 0.000 0.899 138 S HN 0.553 nan 8.310 nan 0.000 0.493 139 P HA 0.361 nan 4.420 nan 0.000 0.269 139 P C -0.507 176.709 177.300 -0.140 0.000 1.215 139 P CA -0.113 62.861 63.100 -0.210 0.000 0.780 139 P CB 0.717 32.303 31.700 -0.191 0.000 0.898 140 S N 1.585 117.200 115.700 -0.141 0.000 2.579 140 S HA 0.367 4.838 4.470 0.002 0.000 0.290 140 S C -2.438 172.120 174.600 -0.069 0.000 1.123 140 S CA -1.070 57.081 58.200 -0.082 0.000 0.894 140 S CB 0.883 64.050 63.200 -0.054 0.000 1.095 140 S HN 0.058 nan 8.310 nan 0.000 0.450 141 P HA -0.030 nan 4.420 nan 0.000 0.217 141 P C 0.896 178.191 177.300 -0.008 0.000 1.148 141 P CA 1.071 64.158 63.100 -0.021 0.000 0.828 141 P CB 0.071 31.765 31.700 -0.009 0.000 0.783 142 R N -1.157 119.337 120.500 -0.010 0.000 2.313 142 R HA 0.097 4.438 4.340 0.002 0.000 0.199 142 R C 1.592 177.905 176.300 0.020 0.000 0.958 142 R CA 0.495 56.593 56.100 -0.003 0.000 1.047 142 R CB -0.264 30.030 30.300 -0.010 0.000 0.955 142 R HN 0.166 nan 8.270 nan 0.000 0.481 143 R N -0.022 120.505 120.500 0.045 0.000 2.466 143 R HA 0.131 4.472 4.340 0.002 0.000 0.279 143 R C -0.142 176.326 176.300 0.279 0.000 0.976 143 R CA -0.079 56.105 56.100 0.140 0.000 1.081 143 R CB 0.395 30.785 30.300 0.149 0.000 1.215 143 R HN 0.231 nan 8.270 nan 0.000 0.546 144 Q N 1.077 120.971 119.800 0.155 0.000 2.394 144 Q HA 0.254 4.596 4.340 0.002 0.000 0.248 144 Q C -0.123 175.943 176.000 0.111 0.000 0.992 144 Q CA -0.165 55.748 55.803 0.184 0.000 0.888 144 Q CB 1.665 30.439 28.738 0.060 0.000 1.257 144 Q HN 0.042 nan 8.270 nan 0.000 0.462 145 V N -2.192 117.784 119.914 0.103 0.000 3.102 145 V HA 0.958 5.079 4.120 0.002 0.000 0.312 145 V C -1.100 174.923 176.094 -0.118 0.000 1.135 145 V CA -1.141 61.141 62.300 -0.030 0.000 1.022 145 V CB 1.797 33.603 31.823 -0.029 0.000 1.056 145 V HN 0.785 nan 8.190 nan 0.000 0.436 146 A N 1.852 124.564 122.820 -0.181 0.000 2.331 146 A HA 0.824 5.145 4.320 0.002 0.000 0.320 146 A C -0.632 176.954 177.584 0.004 0.000 1.138 146 A CA -0.697 51.225 52.037 -0.192 0.000 0.790 146 A CB 1.583 20.289 19.000 -0.490 0.000 1.206 146 A HN 1.253 nan 8.150 nan 0.000 0.470 147 V N 3.805 123.759 119.914 0.067 0.000 2.406 147 V HA 0.287 4.408 4.120 0.002 0.000 0.272 147 V C -0.254 176.020 176.094 0.299 0.000 1.043 147 V CA 0.031 62.427 62.300 0.160 0.000 0.915 147 V CB 0.721 32.656 31.823 0.186 0.000 0.988 147 V HN 0.685 nan 8.190 nan 0.000 0.466 148 L N 4.979 126.313 121.223 0.185 0.000 2.324 148 L HA 0.451 4.792 4.340 0.002 0.000 0.274 148 L C 0.124 177.039 176.870 0.075 0.000 1.012 148 L CA -0.538 54.418 54.840 0.194 0.000 0.859 148 L CB 1.224 43.380 42.059 0.162 0.000 1.224 148 L HN 0.550 nan 8.230 nan 0.000 0.429 149 N N 4.702 123.449 118.700 0.079 0.000 2.416 149 N HA 0.221 4.962 4.740 0.002 0.000 0.265 149 N C -0.805 174.630 175.510 -0.126 0.000 1.195 149 N CA 0.080 53.117 53.050 -0.022 0.000 0.943 149 N CB 0.538 39.005 38.487 -0.034 0.000 1.115 149 N HN 0.492 nan 8.380 nan 0.000 0.481 150 L N 5.361 126.457 121.223 -0.211 0.000 2.312 150 L HA 0.488 4.829 4.340 0.002 0.000 0.281 150 L C -1.625 175.011 176.870 -0.390 0.000 1.070 150 L CA -1.761 52.789 54.840 -0.482 0.000 0.805 150 L CB 1.293 43.145 42.059 -0.344 0.000 1.174 150 L HN 0.440 nan 8.230 nan 0.000 0.434 151 P HA 0.193 nan 4.420 nan 0.000 0.276 151 P C -0.820 176.420 177.300 -0.101 0.000 1.261 151 P CA -0.717 62.206 63.100 -0.295 0.000 0.800 151 P CB 0.718 32.194 31.700 -0.373 0.000 1.066 152 R N 0.284 120.767 120.500 -0.028 0.000 2.623 152 R HA 0.117 4.458 4.340 0.002 0.000 0.271 152 R C 0.893 177.229 176.300 0.060 0.000 1.043 152 R CA 0.675 56.791 56.100 0.028 0.000 1.083 152 R CB -0.322 29.994 30.300 0.027 0.000 0.974 152 R HN 0.652 nan 8.270 nan 0.000 0.436 153 S N 1.128 116.879 115.700 0.085 0.000 2.765 153 S HA -0.203 4.269 4.470 0.002 0.000 0.266 153 S C 0.084 174.762 174.600 0.130 0.000 1.302 153 S CA 0.490 58.744 58.200 0.090 0.000 1.274 153 S CB -1.025 62.218 63.200 0.072 0.000 1.559 153 S HN 0.536 nan 8.310 nan 0.000 0.658 154 F N 3.117 123.048 119.950 -0.032 0.000 2.545 154 F HA 0.437 4.965 4.527 0.002 0.000 0.348 154 F C 0.495 176.300 175.800 0.007 0.000 1.163 154 F CA 0.188 58.165 58.000 -0.038 0.000 1.331 154 F CB 0.539 39.481 39.000 -0.097 0.000 1.138 154 F HN 0.214 nan 8.300 nan 0.000 0.602 155 D N 5.796 125.758 120.400 -0.729 0.000 2.471 155 D HA 0.056 4.698 4.640 0.002 0.000 0.245 155 D C 0.944 176.703 176.300 -0.903 0.000 1.116 155 D CA -0.555 53.081 54.000 -0.607 0.000 0.853 155 D CB 0.456 40.975 40.800 -0.468 0.000 1.123 155 D HN 0.687 nan 8.370 nan 0.000 0.540 156 W N 3.606 124.705 121.300 -0.334 0.000 2.364 156 W HA -0.156 4.506 4.660 0.002 0.000 0.281 156 W C 0.567 177.025 176.519 -0.101 0.000 1.219 156 W CA 0.242 57.534 57.345 -0.090 0.000 1.220 156 W CB -1.042 28.475 29.460 0.096 0.000 1.127 156 W HN 0.162 nan 8.180 nan 0.000 0.556 157 V N 2.981 122.381 119.914 -0.855 0.000 2.568 157 V HA -0.351 3.770 4.120 0.002 0.000 0.253 157 V C 2.915 178.857 176.094 -0.253 0.000 1.072 157 V CA 2.724 64.617 62.300 -0.677 0.000 1.084 157 V CB -1.261 30.076 31.823 -0.810 0.000 0.676 157 V HN 0.421 nan 8.190 nan 0.000 0.469 158 S N -0.342 115.180 115.700 -0.296 0.000 2.507 158 S HA -0.041 4.430 4.470 0.002 0.000 0.235 158 S C 1.735 176.383 174.600 0.080 0.000 0.988 158 S CA 1.015 59.133 58.200 -0.136 0.000 0.944 158 S CB -0.544 62.527 63.200 -0.215 0.000 0.762 158 S HN 0.585 nan 8.310 nan 0.000 0.526 159 L N 0.350 121.681 121.223 0.181 0.000 2.217 159 L HA 0.207 4.548 4.340 0.002 0.000 0.211 159 L C 0.883 177.852 176.870 0.164 0.000 1.107 159 L CA 0.346 55.344 54.840 0.263 0.000 0.783 159 L CB -0.497 41.768 42.059 0.343 0.000 0.919 159 L HN 0.292 nan 8.230 nan 0.000 0.442 160 L N 1.295 122.594 121.223 0.126 0.000 2.416 160 L HA 0.095 4.436 4.340 0.002 0.000 0.272 160 L C 0.456 177.358 176.870 0.053 0.000 1.161 160 L CA -0.530 54.365 54.840 0.093 0.000 0.845 160 L CB 0.754 42.864 42.059 0.086 0.000 1.119 160 L HN -0.079 nan 8.230 nan 0.000 0.464 161 V N 1.882 121.819 119.914 0.039 0.000 2.975 161 V HA -0.064 4.057 4.120 0.002 0.000 0.300 161 V C -1.350 174.754 176.094 0.016 0.000 1.186 161 V CA -0.801 61.510 62.300 0.019 0.000 1.311 161 V CB -0.296 31.530 31.823 0.005 0.000 0.917 161 V HN 0.705 nan 8.190 nan 0.000 0.512 162 P HA -0.141 nan 4.420 nan 0.000 0.216 162 P C 1.322 178.624 177.300 0.004 0.000 1.150 162 P CA 1.863 64.966 63.100 0.006 0.000 0.837 162 P CB 0.187 31.892 31.700 0.007 0.000 0.786 163 E N 0.019 120.222 120.200 0.005 0.000 2.118 163 E HA -0.127 4.224 4.350 0.002 0.000 0.195 163 E C 2.195 178.799 176.600 0.007 0.000 0.992 163 E CA 1.534 57.937 56.400 0.005 0.000 0.804 163 E CB -1.059 28.643 29.700 0.003 0.000 0.741 163 E HN 0.233 nan 8.360 nan 0.000 0.458 164 S N 0.717 116.424 115.700 0.010 0.000 2.387 164 S HA -0.144 4.327 4.470 0.002 0.000 0.226 164 S C 1.863 176.467 174.600 0.007 0.000 1.026 164 S CA 0.851 59.060 58.200 0.016 0.000 0.972 164 S CB -0.170 63.049 63.200 0.032 0.000 0.814 164 S HN 0.291 nan 8.310 nan 0.000 0.477 165 Q N 1.045 120.842 119.800 -0.005 0.000 2.135 165 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 165 Q C 2.062 178.053 176.000 -0.015 0.000 0.981 165 Q CA 1.234 57.020 55.803 -0.028 0.000 0.856 165 Q CB -0.276 28.439 28.738 -0.038 0.000 0.902 165 Q HN 0.645 nan 8.270 nan 0.000 0.425 166 E N 0.264 120.462 120.200 -0.003 0.000 2.058 166 E HA -0.176 4.176 4.350 0.002 0.000 0.194 166 E C 2.202 178.813 176.600 0.019 0.000 0.997 166 E CA 1.504 57.907 56.400 0.005 0.000 0.801 166 E CB -0.147 29.557 29.700 0.006 0.000 0.746 166 E HN 0.133 nan 8.360 nan 0.000 0.450 167 V N 1.765 121.691 119.914 0.019 0.000 2.282 167 V HA -0.296 3.825 4.120 0.002 0.000 0.249 167 V C 2.332 178.464 176.094 0.063 0.000 1.057 167 V CA 1.796 64.114 62.300 0.029 0.000 1.032 167 V CB -0.488 31.341 31.823 0.010 0.000 0.645 167 V HN 0.258 nan 8.190 nan 0.000 0.447 168 I N -0.049 120.553 120.570 0.053 0.000 2.202 168 I HA -0.223 3.949 4.170 0.002 0.000 0.242 168 I C 2.651 178.832 176.117 0.106 0.000 1.091 168 I CA 1.790 63.150 61.300 0.099 0.000 1.368 168 I CB -0.387 37.628 38.000 0.024 0.000 1.058 168 I HN 0.379 nan 8.210 nan 0.000 0.410 169 E N 1.467 121.687 120.200 0.033 0.000 2.085 169 E HA -0.301 4.050 4.350 0.002 0.000 0.194 169 E C 1.905 178.522 176.600 0.028 0.000 0.994 169 E CA 1.745 58.150 56.400 0.008 0.000 0.801 169 E CB -0.143 29.550 29.700 -0.012 0.000 0.743 169 E HN 0.302 nan 8.360 nan 0.000 0.453 170 E N -0.453 119.781 120.200 0.057 0.000 2.058 170 E HA -0.161 4.190 4.350 0.002 0.000 0.194 170 E C 1.778 178.440 176.600 0.103 0.000 0.997 170 E CA 1.307 57.745 56.400 0.064 0.000 0.801 170 E CB -0.760 28.981 29.700 0.068 0.000 0.746 170 E HN 0.408 nan 8.360 nan 0.000 0.450 171 F N 1.244 121.186 119.950 -0.013 0.000 2.126 171 F HA -0.171 4.357 4.527 0.002 0.000 0.299 171 F C 2.037 177.831 175.800 -0.009 0.000 1.096 171 F CA 1.760 59.755 58.000 -0.008 0.000 1.255 171 F CB -0.252 38.743 39.000 -0.008 0.000 0.997 171 F HN -0.055 nan 8.300 nan 0.000 0.479 172 R N 0.105 120.493 120.500 -0.186 0.000 2.092 172 R HA -0.064 4.278 4.340 0.002 0.000 0.231 172 R C 2.542 178.732 176.300 -0.183 0.000 1.119 172 R CA 1.110 57.048 56.100 -0.271 0.000 0.970 172 R CB -0.882 29.334 30.300 -0.141 0.000 0.864 172 R HN 0.380 nan 8.270 nan 0.000 0.440 173 A N 1.015 123.777 122.820 -0.096 0.000 1.873 173 A HA -0.179 4.142 4.320 0.002 0.000 0.218 173 A C 2.439 179.978 177.584 -0.076 0.000 1.193 173 A CA 2.031 54.028 52.037 -0.065 0.000 0.629 173 A CB -1.545 17.438 19.000 -0.028 0.000 0.826 173 A HN 0.483 nan 8.150 nan 0.000 0.447 174 G N -0.511 108.244 108.800 -0.075 0.000 2.503 174 G HA2 -0.222 3.740 3.960 0.002 0.000 0.221 174 G HA3 -0.222 3.740 3.960 0.002 0.000 0.221 174 G C 1.526 176.364 174.900 -0.104 0.000 1.131 174 G CA 1.284 46.345 45.100 -0.065 0.000 0.756 174 G HN 0.472 nan 8.290 nan 0.000 0.572 175 L N -1.007 120.106 121.223 -0.183 0.000 2.084 175 L HA 0.129 4.470 4.340 0.002 0.000 0.202 175 L C 3.000 179.803 176.870 -0.111 0.000 1.074 175 L CA 0.527 55.262 54.840 -0.175 0.000 0.757 175 L CB -0.455 41.437 42.059 -0.278 0.000 0.918 175 L HN 0.051 nan 8.230 nan 0.000 0.444 176 R N 0.894 121.329 120.500 -0.108 0.000 2.170 176 R HA -0.200 4.142 4.340 0.002 0.000 0.242 176 R C 2.567 178.835 176.300 -0.053 0.000 1.145 176 R CA 1.764 57.819 56.100 -0.073 0.000 0.984 176 R CB -0.343 29.917 30.300 -0.067 0.000 0.869 176 R HN 0.351 nan 8.270 nan 0.000 0.455 177 K N 0.880 121.249 120.400 -0.051 0.000 2.209 177 K HA -0.143 4.179 4.320 0.002 0.000 0.204 177 K C 0.960 177.541 176.600 -0.031 0.000 1.048 177 K CA 2.089 58.355 56.287 -0.035 0.000 0.940 177 K CB -0.269 32.213 32.500 -0.030 0.000 0.729 177 K HN 0.295 nan 8.250 nan 0.000 0.451 178 D N -2.229 118.149 120.400 -0.037 0.000 2.462 178 D HA 0.318 4.960 4.640 0.002 0.000 0.221 178 D C 0.886 177.169 176.300 -0.029 0.000 1.173 178 D CA 0.699 54.681 54.000 -0.029 0.000 0.831 178 D CB 0.800 41.584 40.800 -0.027 0.000 1.001 178 D HN 0.481 nan 8.370 nan 0.000 0.499 179 G N 0.379 109.159 108.800 -0.033 0.000 2.176 179 G HA2 -0.263 3.698 3.960 0.002 0.000 0.253 179 G HA3 -0.263 3.698 3.960 0.002 0.000 0.253 179 G C 0.152 175.032 174.900 -0.033 0.000 0.979 179 G CA 0.056 45.138 45.100 -0.030 0.000 0.641 179 G HN 0.312 nan 8.290 nan 0.000 0.530 180 L N -0.372 120.824 121.223 -0.044 0.000 2.365 180 L HA 0.920 5.261 4.340 0.002 0.000 0.267 180 L C 0.949 177.778 176.870 -0.068 0.000 1.033 180 L CA -0.506 54.305 54.840 -0.049 0.000 0.802 180 L CB 1.684 43.710 42.059 -0.055 0.000 1.267 180 L HN 0.312 nan 8.230 nan 0.000 0.457 181 G N -0.032 108.729 108.800 -0.065 0.000 2.687 181 G HA2 0.609 4.570 3.960 0.002 0.000 0.291 181 G HA3 0.609 4.570 3.960 0.002 0.000 0.291 181 G C -2.087 172.775 174.900 -0.063 0.000 1.420 181 G CA -0.387 44.666 45.100 -0.080 0.000 0.796 181 G HN 0.323 nan 8.290 nan 0.000 0.485 182 L N 1.186 122.375 121.223 -0.057 0.000 2.475 182 L HA 0.455 4.796 4.340 0.002 0.000 0.253 182 L C -2.348 174.541 176.870 0.032 0.000 1.483 182 L CA -1.404 53.446 54.840 0.017 0.000 0.869 182 L CB 0.979 43.054 42.059 0.026 0.000 1.086 182 L HN 0.248 nan 8.230 nan 0.000 0.514 183 P HA 0.272 nan 4.420 nan 0.000 0.266 183 P C -0.626 176.713 177.300 0.063 0.000 1.195 183 P CA 0.161 63.273 63.100 0.019 0.000 0.768 183 P CB 0.438 32.155 31.700 0.029 0.000 0.838 184 T N -1.199 113.340 114.554 -0.025 0.000 2.855 184 T HA 0.556 4.907 4.350 0.002 0.000 0.281 184 T C 0.679 175.388 174.700 0.015 0.000 1.007 184 T CA -0.505 61.599 62.100 0.005 0.000 1.009 184 T CB 1.401 70.039 68.868 -0.384 0.000 0.983 184 T HN 0.406 nan 8.240 nan 0.000 0.455 185 S N 1.928 117.745 115.700 0.194 0.000 3.325 185 S HA 0.744 5.215 4.470 0.002 0.000 0.174 185 S C 0.284 175.079 174.600 0.324 0.000 0.791 185 S CA -0.117 58.195 58.200 0.187 0.000 1.138 185 S CB 0.244 63.560 63.200 0.195 0.000 0.696 185 S HN 1.070 nan 8.310 nan 0.000 0.698 186 T N 2.332 117.114 114.554 0.380 0.000 3.343 186 T HA 0.475 4.826 4.350 0.002 0.000 0.383 186 T C -3.233 171.632 174.700 0.274 0.000 1.615 186 T CA -1.040 61.303 62.100 0.404 0.000 1.153 186 T CB 1.532 70.624 68.868 0.373 0.000 1.434 186 T HN 0.391 nan 8.240 nan 0.000 0.476 187 P HA 0.380 nan 4.420 nan 0.000 0.275 187 P C 0.126 177.427 177.300 0.002 0.000 1.266 187 P CA -0.092 63.020 63.100 0.020 0.000 0.793 187 P CB 0.828 32.333 31.700 -0.325 0.000 1.074 188 D N -0.876 119.491 120.400 -0.055 0.000 2.183 188 D HA 0.034 4.675 4.640 0.002 0.000 0.203 188 D C 0.655 176.935 176.300 -0.034 0.000 0.969 188 D CA 1.216 55.218 54.000 0.004 0.000 0.842 188 D CB 0.223 41.100 40.800 0.129 0.000 0.957 188 D HN 0.213 nan 8.370 nan 0.000 0.484 189 L N -0.715 120.430 121.223 -0.130 0.000 2.466 189 L HA 0.592 4.933 4.340 0.002 0.000 0.258 189 L C -2.057 174.681 176.870 -0.220 0.000 0.973 189 L CA -0.664 54.098 54.840 -0.131 0.000 0.826 189 L CB 2.232 44.249 42.059 -0.070 0.000 1.372 189 L HN -0.173 nan 8.230 nan 0.000 0.409 190 A N 3.755 126.495 122.820 -0.133 0.000 2.398 190 A HA 0.732 5.053 4.320 0.002 0.000 0.301 190 A C -1.435 176.108 177.584 -0.068 0.000 1.041 190 A CA -0.499 51.459 52.037 -0.133 0.000 0.711 190 A CB 1.800 20.769 19.000 -0.052 0.000 1.240 190 A HN 0.417 nan 8.150 nan 0.000 0.420 191 V N 2.906 122.771 119.914 -0.082 0.000 2.407 191 V HA 0.568 4.689 4.120 0.002 0.000 0.278 191 V C 0.257 176.353 176.094 0.004 0.000 1.037 191 V CA -0.328 61.972 62.300 0.001 0.000 0.900 191 V CB 1.010 32.880 31.823 0.077 0.000 0.983 191 V HN 1.057 nan 8.190 nan 0.000 0.459 192 V N 2.779 122.693 119.914 -0.000 0.000 2.823 192 V HA 0.678 4.800 4.120 0.002 0.000 0.312 192 V C -0.156 175.911 176.094 -0.045 0.000 1.072 192 V CA -1.019 61.272 62.300 -0.015 0.000 0.937 192 V CB 1.746 33.566 31.823 -0.005 0.000 1.013 192 V HN 0.462 nan 8.190 nan 0.000 0.430 193 V N 4.175 124.065 119.914 -0.040 0.000 2.617 193 V HA 0.043 4.164 4.120 0.002 0.000 0.304 193 V C 0.573 176.603 176.094 -0.107 0.000 1.040 193 V CA 0.130 62.398 62.300 -0.053 0.000 1.149 193 V CB 0.677 32.479 31.823 -0.035 0.000 0.914 193 V HN 0.829 nan 8.190 nan 0.000 0.487 194 L N 9.433 130.569 121.223 -0.146 0.000 2.455 194 L HA 0.310 4.651 4.340 0.002 0.000 0.272 194 L C -2.107 174.653 176.870 -0.185 0.000 1.174 194 L CA -0.848 53.846 54.840 -0.244 0.000 0.869 194 L CB 0.359 42.236 42.059 -0.304 0.000 1.130 194 L HN 0.451 nan 8.230 nan 0.000 0.474 195 P HA 0.001 nan 4.420 nan 0.000 0.266 195 P C 0.256 177.418 177.300 -0.230 0.000 1.195 195 P CA 0.038 62.968 63.100 -0.283 0.000 0.768 195 P CB 0.516 31.895 31.700 -0.534 0.000 0.838 196 E N 2.907 123.009 120.200 -0.163 0.000 2.097 196 E HA -0.286 4.065 4.350 0.002 0.000 0.196 196 E C 1.503 178.065 176.600 -0.063 0.000 1.000 196 E CA 1.347 57.693 56.400 -0.089 0.000 0.804 196 E CB -0.037 29.622 29.700 -0.068 0.000 0.740 196 E HN 0.518 nan 8.360 nan 0.000 0.454 197 E N -0.332 119.788 120.200 -0.133 0.000 2.401 197 E HA -0.187 4.164 4.350 0.002 0.000 0.199 197 E C 0.928 177.671 176.600 0.237 0.000 1.023 197 E CA 0.774 57.155 56.400 -0.032 0.000 0.859 197 E CB -0.140 29.485 29.700 -0.125 0.000 0.780 197 E HN 0.353 nan 8.360 nan 0.000 0.523 198 F N 1.067 121.027 119.950 0.016 0.000 2.678 198 F HA 0.291 4.820 4.527 0.002 0.000 0.305 198 F C 1.835 177.665 175.800 0.049 0.000 1.090 198 F CA -0.503 57.533 58.000 0.060 0.000 1.272 198 F CB -0.032 38.985 39.000 0.028 0.000 1.060 198 F HN -0.032 nan 8.300 nan 0.000 0.576 199 Q N -0.142 119.764 119.800 0.177 0.000 2.437 199 Q HA -0.064 4.277 4.340 0.002 0.000 0.210 199 Q C 1.113 177.183 176.000 0.116 0.000 0.972 199 Q CA 0.681 56.545 55.803 0.101 0.000 0.903 199 Q CB -0.043 28.719 28.738 0.039 0.000 0.967 199 Q HN 0.271 nan 8.270 nan 0.000 0.486 200 N N 0.709 119.492 118.700 0.137 0.000 2.214 200 N HA 0.021 4.762 4.740 0.002 0.000 0.214 200 N C -0.918 174.673 175.510 0.134 0.000 1.132 200 N CA 0.149 53.268 53.050 0.114 0.000 0.856 200 N CB 0.635 39.171 38.487 0.082 0.000 1.020 200 N HN 0.139 nan 8.380 nan 0.000 0.509 201 D N 1.144 121.667 120.400 0.204 0.000 2.348 201 D HA 0.048 4.689 4.640 0.002 0.000 0.253 201 D C 1.235 177.633 176.300 0.164 0.000 1.161 201 D CA 0.147 54.256 54.000 0.182 0.000 0.876 201 D CB 1.170 42.111 40.800 0.235 0.000 1.160 201 D HN 0.160 nan 8.370 nan 0.000 0.459 202 E N 1.809 122.045 120.200 0.059 0.000 2.153 202 E HA -0.213 4.138 4.350 0.002 0.000 0.194 202 E C 1.974 178.568 176.600 -0.011 0.000 0.988 202 E CA 0.956 57.375 56.400 0.033 0.000 0.811 202 E CB -0.173 29.530 29.700 0.004 0.000 0.746 202 E HN 0.600 nan 8.360 nan 0.000 0.466 203 M N -0.844 118.677 119.600 -0.132 0.000 2.108 203 M HA -0.144 4.337 4.480 0.002 0.000 0.261 203 M C 1.547 177.697 176.300 -0.250 0.000 1.066 203 M CA 1.658 56.804 55.300 -0.257 0.000 1.107 203 M CB -0.920 31.408 32.600 -0.452 0.000 1.356 203 M HN 0.031 nan 8.290 nan 0.000 0.406 204 W N 1.334 122.622 121.300 -0.020 0.000 2.632 204 W HA 0.020 4.681 4.660 0.002 0.000 0.248 204 W C 1.738 178.194 176.519 -0.104 0.000 1.259 204 W CA 0.370 57.651 57.345 -0.107 0.000 1.288 204 W CB -0.346 29.069 29.460 -0.076 0.000 1.136 204 W HN 0.250 nan 8.180 nan 0.000 0.640 205 R N 0.060 120.628 120.500 0.113 0.000 2.437 205 R HA 0.121 4.462 4.340 0.002 0.000 0.257 205 R C -0.176 176.152 176.300 0.047 0.000 0.927 205 R CA 0.021 56.169 56.100 0.080 0.000 1.078 205 R CB 0.169 30.517 30.300 0.078 0.000 1.161 205 R HN 0.203 nan 8.270 nan 0.000 0.529 206 E N 1.990 122.217 120.200 0.045 0.000 2.146 206 E HA 0.111 4.462 4.350 0.002 0.000 0.282 206 E C -0.710 175.953 176.600 0.106 0.000 0.989 206 E CA -0.208 56.227 56.400 0.058 0.000 0.799 206 E CB 1.285 31.012 29.700 0.045 0.000 1.088 206 E HN 0.103 nan 8.360 nan 0.000 0.397 207 E N 2.930 123.167 120.200 0.063 0.000 2.366 207 E HA 0.203 4.554 4.350 0.002 0.000 0.266 207 E C 0.227 176.857 176.600 0.050 0.000 1.051 207 E CA -0.276 56.150 56.400 0.044 0.000 0.884 207 E CB 0.930 30.604 29.700 -0.044 0.000 1.006 207 E HN 0.462 nan 8.360 nan 0.000 0.417 208 I N -1.515 119.077 120.570 0.037 0.000 2.566 208 I HA 0.478 4.649 4.170 0.002 0.000 0.303 208 I C 0.608 176.708 176.117 -0.028 0.000 0.983 208 I CA -0.650 60.641 61.300 -0.016 0.000 1.235 208 I CB 1.689 39.636 38.000 -0.090 0.000 1.386 208 I HN 0.509 nan 8.210 nan 0.000 0.494 209 A N 3.756 126.567 122.820 -0.015 0.000 2.030 209 A HA 0.593 4.915 4.320 0.002 0.000 0.215 209 A C 1.057 178.655 177.584 0.022 0.000 1.164 209 A CA 0.814 52.857 52.037 0.011 0.000 0.697 209 A CB -0.424 18.583 19.000 0.011 0.000 0.827 209 A HN 1.135 nan 8.150 nan 0.000 0.457 210 G N -2.034 106.767 108.800 0.000 0.000 2.466 210 G HA2 0.436 4.398 3.960 0.002 0.000 0.291 210 G HA3 0.436 4.398 3.960 0.002 0.000 0.291 210 G C -0.894 174.001 174.900 -0.008 0.000 1.460 210 G CA -0.863 44.253 45.100 0.027 0.000 0.791 210 G HN 0.148 nan 8.290 nan 0.000 0.505 211 L N 2.536 123.776 121.223 0.029 0.000 2.672 211 L HA 0.206 4.547 4.340 0.002 0.000 0.238 211 L C 1.611 178.484 176.870 0.005 0.000 1.392 211 L CA -0.285 54.552 54.840 -0.005 0.000 1.238 211 L CB -1.106 40.965 42.059 0.020 0.000 1.548 211 L HN 0.734 nan 8.230 nan 0.000 0.423 212 T N -3.739 110.804 114.554 -0.018 0.000 2.734 212 T HA -0.018 4.333 4.350 0.002 0.000 0.314 212 T C 1.261 175.942 174.700 -0.032 0.000 1.057 212 T CA -0.474 61.615 62.100 -0.017 0.000 1.047 212 T CB 1.320 70.171 68.868 -0.028 0.000 0.991 212 T HN 0.288 nan 8.240 nan 0.000 0.540 213 R N 1.355 121.841 120.500 -0.023 0.000 2.081 213 R HA 0.055 4.396 4.340 0.002 0.000 0.235 213 R C -0.886 175.381 176.300 -0.055 0.000 1.131 213 R CA 1.164 57.245 56.100 -0.031 0.000 0.960 213 R CB -1.882 28.408 30.300 -0.018 0.000 0.856 213 R HN 0.549 nan 8.270 nan 0.000 0.436 214 P HA -0.078 nan 4.420 nan 0.000 0.215 214 P C 0.477 177.709 177.300 -0.114 0.000 1.157 214 P CA 1.409 64.464 63.100 -0.075 0.000 0.868 214 P CB -0.137 31.524 31.700 -0.064 0.000 0.788 215 N N -0.795 117.830 118.700 -0.125 0.000 2.223 215 N HA -0.138 4.603 4.740 0.002 0.000 0.185 215 N C 1.762 177.134 175.510 -0.230 0.000 1.016 215 N CA 1.044 53.978 53.050 -0.192 0.000 0.863 215 N CB -0.578 37.804 38.487 -0.176 0.000 0.983 215 N HN 0.347 nan 8.380 nan 0.000 0.429 216 Q N 0.273 119.979 119.800 -0.157 0.000 2.050 216 Q HA -0.011 4.330 4.340 0.002 0.000 0.202 216 Q C 2.070 177.978 176.000 -0.153 0.000 0.980 216 Q CA 0.959 56.673 55.803 -0.147 0.000 0.840 216 Q CB -0.089 28.599 28.738 -0.083 0.000 0.898 216 Q HN 0.396 nan 8.270 nan 0.000 0.424 217 I N 0.490 120.985 120.570 -0.124 0.000 2.226 217 I HA -0.275 3.896 4.170 0.002 0.000 0.245 217 I C 2.308 178.336 176.117 -0.149 0.000 1.100 217 I CA 0.574 61.810 61.300 -0.105 0.000 1.374 217 I CB -0.286 37.666 38.000 -0.078 0.000 1.057 217 I HN 0.228 nan 8.210 nan 0.000 0.413 218 L N 0.691 121.788 121.223 -0.210 0.000 1.989 218 L HA -0.232 4.109 4.340 0.002 0.000 0.211 218 L C 2.234 178.868 176.870 -0.393 0.000 1.071 218 L CA 2.073 56.744 54.840 -0.282 0.000 0.749 218 L CB -0.617 41.243 42.059 -0.332 0.000 0.890 218 L HN 0.062 nan 8.230 nan 0.000 0.431 219 L N -0.162 120.734 121.223 -0.545 0.000 2.083 219 L HA -0.130 4.211 4.340 0.002 0.000 0.209 219 L C 2.804 179.556 176.870 -0.197 0.000 1.083 219 L CA 1.953 56.441 54.840 -0.587 0.000 0.752 219 L CB -1.283 40.418 42.059 -0.595 0.000 0.899 219 L HN 0.642 nan 8.230 nan 0.000 0.433 220 S N -1.704 113.918 115.700 -0.130 0.000 2.496 220 S HA 0.052 4.523 4.470 0.002 0.000 0.224 220 S C 1.707 176.384 174.600 0.129 0.000 0.996 220 S CA 0.566 58.759 58.200 -0.013 0.000 0.927 220 S CB -0.240 62.941 63.200 -0.032 0.000 0.774 220 S HN 0.342 nan 8.310 nan 0.000 0.524 221 G N -0.159 108.669 108.800 0.047 0.000 3.192 221 G HA2 0.540 4.501 3.960 0.002 0.000 0.239 221 G HA3 0.540 4.501 3.960 0.002 0.000 0.239 221 G C 1.224 176.062 174.900 -0.105 0.000 1.084 221 G CA 0.254 45.346 45.100 -0.013 0.000 0.784 221 G HN 0.586 nan 8.290 nan 0.000 0.540 222 A N 1.010 123.865 122.820 0.059 0.000 2.024 222 A HA -0.048 4.273 4.320 0.002 0.000 0.220 222 A C 2.080 179.791 177.584 0.212 0.000 1.164 222 A CA 1.687 53.840 52.037 0.194 0.000 0.643 222 A CB -0.653 18.629 19.000 0.471 0.000 0.806 222 A HN 0.744 nan 8.150 nan 0.000 0.451 223 Y N -0.814 119.557 120.300 0.119 0.000 2.224 223 Y HA -0.149 4.403 4.550 0.002 0.000 0.289 223 Y C 2.062 178.037 175.900 0.125 0.000 1.146 223 Y CA 1.426 59.566 58.100 0.067 0.000 1.182 223 Y CB -0.942 37.401 38.460 -0.194 0.000 0.983 223 Y HN 0.333 nan 8.280 nan 0.000 0.524 224 Q N 0.612 119.826 119.800 -0.976 0.000 2.197 224 Q HA -0.183 4.158 4.340 0.002 0.000 0.207 224 Q C 2.092 178.037 176.000 -0.091 0.000 0.984 224 Q CA 2.058 57.519 55.803 -0.571 0.000 0.869 224 Q CB -0.130 28.271 28.738 -0.560 0.000 0.906 224 Q HN 0.633 nan 8.270 nan 0.000 0.426 225 R N -0.682 119.834 120.500 0.026 0.000 2.193 225 R HA -0.020 4.322 4.340 0.002 0.000 0.213 225 R C 1.240 177.760 176.300 0.366 0.000 1.055 225 R CA 0.550 56.768 56.100 0.196 0.000 0.995 225 R CB 0.185 30.627 30.300 0.237 0.000 0.893 225 R HN 0.121 nan 8.270 nan 0.000 0.459 226 L N 0.418 121.827 121.223 0.310 0.000 2.664 226 L HA 0.127 4.468 4.340 0.002 0.000 0.233 226 L C 0.431 177.430 176.870 0.215 0.000 1.113 226 L CA 0.346 55.353 54.840 0.278 0.000 0.896 226 L CB 0.130 42.328 42.059 0.232 0.000 1.163 226 L HN 0.022 nan 8.230 nan 0.000 0.497 227 Q N 0.327 120.267 119.800 0.233 0.000 2.304 227 Q HA 0.230 4.571 4.340 0.002 0.000 0.301 227 Q C 1.171 177.265 176.000 0.157 0.000 1.063 227 Q CA 1.024 56.973 55.803 0.243 0.000 0.947 227 Q CB 0.202 29.100 28.738 0.268 0.000 1.201 227 Q HN 0.401 nan 8.270 nan 0.000 0.389 228 G N 2.752 111.629 108.800 0.129 0.000 2.198 228 G HA2 -0.323 3.638 3.960 0.002 0.000 0.260 228 G HA3 -0.323 3.638 3.960 0.002 0.000 0.260 228 G C 0.435 175.363 174.900 0.046 0.000 1.025 228 G CA 0.587 45.733 45.100 0.075 0.000 0.769 228 G HN 0.731 nan 8.290 nan 0.000 0.507 229 R N -1.708 118.817 120.500 0.042 0.000 2.539 229 R HA 0.249 4.590 4.340 0.002 0.000 0.342 229 R C 0.264 176.543 176.300 -0.035 0.000 0.941 229 R CA -0.053 56.032 56.100 -0.026 0.000 1.146 229 R CB 1.259 31.510 30.300 -0.082 0.000 1.541 229 R HN 0.270 nan 8.270 nan 0.000 0.525 230 V N 2.962 122.888 119.914 0.019 0.000 2.439 230 V HA 0.175 4.296 4.120 0.002 0.000 0.282 230 V C 0.232 176.342 176.094 0.026 0.000 1.039 230 V CA -0.593 61.719 62.300 0.020 0.000 0.913 230 V CB 1.665 33.528 31.823 0.067 0.000 0.983 230 V HN 0.077 nan 8.190 nan 0.000 0.460 231 Q N 5.645 125.448 119.800 0.004 0.000 2.327 231 Q HA 0.205 4.546 4.340 0.002 0.000 0.254 231 Q C -1.601 174.415 176.000 0.027 0.000 0.952 231 Q CA -1.841 53.968 55.803 0.010 0.000 0.884 231 Q CB 1.091 29.824 28.738 -0.008 0.000 1.224 231 Q HN 0.403 nan 8.270 nan 0.000 0.422 232 P HA -0.170 nan 4.420 nan 0.000 0.216 232 P C 1.028 178.342 177.300 0.023 0.000 1.150 232 P CA 1.645 64.777 63.100 0.053 0.000 0.843 232 P CB 0.188 31.917 31.700 0.047 0.000 0.787 233 G N -0.560 108.245 108.800 0.009 0.000 2.650 233 G HA2 -0.161 3.800 3.960 0.002 0.000 0.214 233 G HA3 -0.161 3.800 3.960 0.002 0.000 0.214 233 G C 1.188 176.083 174.900 -0.008 0.000 1.136 233 G CA 0.172 45.270 45.100 -0.003 0.000 0.789 233 G HN 0.312 nan 8.290 nan 0.000 0.536 234 E N -0.343 119.854 120.200 -0.005 0.000 2.479 234 E HA 0.170 4.521 4.350 0.002 0.000 0.193 234 E C 0.168 176.764 176.600 -0.007 0.000 1.049 234 E CA -0.352 56.041 56.400 -0.011 0.000 0.870 234 E CB 0.352 30.041 29.700 -0.019 0.000 0.944 234 E HN 0.385 nan 8.360 nan 0.000 0.492 235 I N 1.842 122.409 120.570 -0.005 0.000 2.389 235 I HA -0.023 4.148 4.170 0.002 0.000 0.295 235 I C 0.871 176.972 176.117 -0.026 0.000 1.117 235 I CA 0.036 61.324 61.300 -0.021 0.000 1.317 235 I CB 1.014 38.988 38.000 -0.043 0.000 1.431 235 I HN 0.001 nan 8.210 nan 0.000 0.521 236 S N 5.885 121.585 115.700 -0.000 0.000 2.456 236 S HA 0.202 4.673 4.470 0.002 0.000 0.224 236 S C 0.108 174.780 174.600 0.121 0.000 1.035 236 S CA 0.141 58.379 58.200 0.064 0.000 0.940 236 S CB 0.248 63.503 63.200 0.092 0.000 0.799 236 S HN 0.464 nan 8.310 nan 0.000 0.508 237 L N 0.675 121.887 121.223 -0.018 0.000 2.565 237 L HA 0.711 5.052 4.340 0.002 0.000 0.261 237 L C -1.669 175.002 176.870 -0.333 0.000 0.932 237 L CA -0.537 54.191 54.840 -0.187 0.000 0.878 237 L CB 1.381 43.248 42.059 -0.322 0.000 1.333 237 L HN 0.009 nan 8.230 nan 0.000 0.409 238 A N 4.196 126.714 122.820 -0.503 0.000 2.330 238 A HA 0.896 5.218 4.320 0.002 0.000 0.327 238 A C -1.393 175.600 177.584 -0.985 0.000 1.155 238 A CA -0.529 51.029 52.037 -0.797 0.000 0.803 238 A CB 1.583 19.896 19.000 -1.145 0.000 1.208 238 A HN 0.549 nan 8.150 nan 0.000 0.477 239 V N 0.994 120.368 119.914 -0.900 0.000 2.656 239 V HA 0.756 4.878 4.120 0.002 0.000 0.307 239 V C 0.219 175.802 176.094 -0.851 0.000 1.051 239 V CA -0.424 61.305 62.300 -0.952 0.000 0.893 239 V CB 1.658 32.789 31.823 -1.152 0.000 0.999 239 V HN 1.270 nan 8.190 nan 0.000 0.426 240 A N 4.111 126.537 122.820 -0.657 0.000 2.303 240 A HA 0.896 5.217 4.320 0.002 0.000 0.320 240 A C -1.128 176.167 177.584 -0.482 0.000 1.192 240 A CA -0.317 51.506 52.037 -0.356 0.000 0.821 240 A CB 0.511 19.525 19.000 0.023 0.000 1.188 240 A HN 0.606 nan 8.150 nan 0.000 0.492 241 F N 1.543 121.428 119.950 -0.108 0.000 2.415 241 F HA 0.518 5.046 4.527 0.002 0.000 0.348 241 F C 0.560 176.449 175.800 0.149 0.000 1.119 241 F CA -0.052 57.916 58.000 -0.053 0.000 1.069 241 F CB 2.004 40.781 39.000 -0.371 0.000 1.124 241 F HN 0.425 nan 8.300 nan 0.000 0.472 242 K N 3.058 123.752 120.400 0.491 0.000 2.613 242 K HA 0.288 4.610 4.320 0.002 0.000 0.248 242 K C 0.632 177.447 176.600 0.357 0.000 0.959 242 K CA -0.789 55.715 56.287 0.361 0.000 0.855 242 K CB 2.436 35.060 32.500 0.207 0.000 1.143 242 K HN 0.579 nan 8.250 nan 0.000 0.437 243 R N 1.068 121.718 120.500 0.250 0.000 2.096 243 R HA -0.062 4.279 4.340 0.002 0.000 0.235 243 R C 0.499 176.688 176.300 -0.185 0.000 1.127 243 R CA 1.605 57.569 56.100 -0.226 0.000 0.968 243 R CB 0.231 30.395 30.300 -0.227 0.000 0.861 243 R HN 0.684 nan 8.270 nan 0.000 0.440 244 S N -1.045 114.628 115.700 -0.046 0.000 2.599 244 S HA 0.539 5.010 4.470 0.002 0.000 0.287 244 S C -0.501 174.106 174.600 0.011 0.000 1.105 244 S CA -1.139 57.042 58.200 -0.032 0.000 0.899 244 S CB 2.042 65.221 63.200 -0.035 0.000 1.100 244 S HN 0.085 nan 8.310 nan 0.000 0.482 245 L N 1.193 122.417 121.223 0.001 0.000 2.334 245 L HA 0.745 5.086 4.340 0.002 0.000 0.270 245 L C 0.255 177.123 176.870 -0.002 0.000 1.018 245 L CA -1.091 53.751 54.840 0.002 0.000 0.811 245 L CB 1.178 43.222 42.059 -0.025 0.000 1.271 245 L HN 0.564 nan 8.230 nan 0.000 0.443 246 R N -0.265 120.235 120.500 -0.000 0.000 2.808 246 R HA 0.285 4.627 4.340 0.002 0.000 0.272 246 R C 0.699 176.996 176.300 -0.005 0.000 0.995 246 R CA -0.346 55.756 56.100 0.003 0.000 0.917 246 R CB 1.869 32.180 30.300 0.018 0.000 1.217 246 R HN 0.778 nan 8.270 nan 0.000 0.471 247 S N -0.184 115.519 115.700 0.006 0.000 2.402 247 S HA -0.161 4.310 4.470 0.002 0.000 0.229 247 S C 1.094 175.752 174.600 0.098 0.000 1.021 247 S CA 1.617 59.824 58.200 0.013 0.000 0.974 247 S CB -0.160 63.058 63.200 0.030 0.000 0.800 247 S HN 0.705 nan 8.310 nan 0.000 0.484 248 D N 1.198 121.663 120.400 0.109 0.000 2.317 248 D HA -0.098 4.543 4.640 0.002 0.000 0.211 248 D C 1.586 177.994 176.300 0.180 0.000 0.966 248 D CA 0.384 54.485 54.000 0.169 0.000 0.876 248 D CB -0.463 40.391 40.800 0.090 0.000 0.927 248 D HN 0.412 nan 8.370 nan 0.000 0.519 249 R N 0.147 120.703 120.500 0.092 0.000 2.391 249 R HA 0.283 4.624 4.340 0.002 0.000 0.249 249 R C 1.487 177.811 176.300 0.039 0.000 0.957 249 R CA -0.147 56.001 56.100 0.080 0.000 1.093 249 R CB 0.202 30.539 30.300 0.060 0.000 1.156 249 R HN 0.254 nan 8.270 nan 0.000 0.526 250 L N -1.150 120.018 121.223 -0.092 0.000 2.529 250 L HA 0.059 4.400 4.340 0.002 0.000 0.223 250 L C 1.018 177.739 176.870 -0.247 0.000 1.113 250 L CA 0.574 55.244 54.840 -0.283 0.000 0.861 250 L CB 0.022 41.634 42.059 -0.745 0.000 1.012 250 L HN 0.177 nan 8.230 nan 0.000 0.461 251 Y N -0.710 119.642 120.300 0.086 0.000 2.490 251 Y HA -0.044 4.507 4.550 0.002 0.000 0.285 251 Y C 2.721 178.701 175.900 0.133 0.000 1.117 251 Y CA 0.311 58.470 58.100 0.099 0.000 1.262 251 Y CB -0.022 38.470 38.460 0.052 0.000 1.043 251 Y HN 0.124 nan 8.280 nan 0.000 0.553 252 Q N 1.263 121.201 119.800 0.229 0.000 2.084 252 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 252 Q C -0.982 175.122 176.000 0.173 0.000 0.978 252 Q CA 1.751 57.678 55.803 0.207 0.000 0.844 252 Q CB -1.169 27.670 28.738 0.167 0.000 0.898 252 Q HN 0.292 nan 8.270 nan 0.000 0.426 253 P HA -0.095 nan 4.420 nan 0.000 0.218 253 P C 1.570 178.694 177.300 -0.295 0.000 1.152 253 P CA 0.669 63.745 63.100 -0.041 0.000 0.826 253 P CB -0.209 31.499 31.700 0.013 0.000 0.790 254 L N -1.188 120.007 121.223 -0.046 0.000 1.994 254 L HA -0.170 4.171 4.340 0.002 0.000 0.208 254 L C 2.398 179.251 176.870 -0.029 0.000 1.071 254 L CA 1.849 56.674 54.840 -0.026 0.000 0.745 254 L CB -1.642 40.521 42.059 0.174 0.000 0.892 254 L HN -0.107 nan 8.230 nan 0.000 0.431 255 Y N 0.355 120.668 120.300 0.021 0.000 2.128 255 Y HA -0.300 4.251 4.550 0.002 0.000 0.284 255 Y C 2.622 178.518 175.900 -0.008 0.000 1.154 255 Y CA 2.260 60.381 58.100 0.035 0.000 1.149 255 Y CB -0.144 38.366 38.460 0.082 0.000 0.976 255 Y HN 0.415 nan 8.280 nan 0.000 0.505 256 E N 0.064 120.247 120.200 -0.029 0.000 2.152 256 E HA -0.086 4.265 4.350 0.002 0.000 0.192 256 E C 2.171 178.645 176.600 -0.210 0.000 0.983 256 E CA 1.128 57.511 56.400 -0.027 0.000 0.818 256 E CB -0.429 29.378 29.700 0.179 0.000 0.758 256 E HN 0.491 nan 8.360 nan 0.000 0.467 257 A N 0.769 123.268 122.820 -0.536 0.000 1.898 257 A HA -0.189 4.133 4.320 0.002 0.000 0.216 257 A C 2.054 179.479 177.584 -0.266 0.000 1.181 257 A CA 1.508 53.190 52.037 -0.592 0.000 0.620 257 A CB -0.639 17.737 19.000 -1.039 0.000 0.819 257 A HN 0.251 nan 8.150 nan 0.000 0.442 258 N N 0.187 118.727 118.700 -0.266 0.000 2.069 258 N HA -0.142 4.599 4.740 0.002 0.000 0.191 258 N C 1.794 177.193 175.510 -0.184 0.000 1.031 258 N CA 1.794 54.732 53.050 -0.187 0.000 0.852 258 N CB -0.331 38.029 38.487 -0.212 0.000 1.018 258 N HN 0.271 nan 8.380 nan 0.000 0.423 259 V N 1.900 121.645 119.914 -0.282 0.000 2.343 259 V HA -0.193 3.929 4.120 0.002 0.000 0.247 259 V C 2.434 178.558 176.094 0.050 0.000 1.051 259 V CA 1.320 63.550 62.300 -0.116 0.000 1.036 259 V CB -0.383 31.389 31.823 -0.085 0.000 0.654 259 V HN 0.284 nan 8.190 nan 0.000 0.451 260 M N -0.880 118.720 119.600 -0.001 0.000 2.149 260 M HA -0.274 4.207 4.480 0.002 0.000 0.261 260 M C 2.343 178.574 176.300 -0.116 0.000 1.064 260 M CA 1.929 57.144 55.300 -0.141 0.000 1.102 260 M CB -0.410 31.939 32.600 -0.419 0.000 1.369 260 M HN 0.349 nan 8.290 nan 0.000 0.408 261 Q N 0.202 119.948 119.800 -0.090 0.000 2.079 261 Q HA -0.111 4.230 4.340 0.002 0.000 0.200 261 Q C 2.076 177.891 176.000 -0.308 0.000 0.974 261 Q CA 1.156 56.910 55.803 -0.082 0.000 0.840 261 Q CB -0.148 28.639 28.738 0.081 0.000 0.898 261 Q HN 0.519 nan 8.270 nan 0.000 0.430 262 L N 0.140 121.190 121.223 -0.289 0.000 2.012 262 L HA -0.220 4.121 4.340 0.002 0.000 0.210 262 L C 1.868 178.515 176.870 -0.372 0.000 1.073 262 L CA 1.321 55.879 54.840 -0.469 0.000 0.748 262 L CB -0.050 41.931 42.059 -0.129 0.000 0.891 262 L HN 0.260 nan 8.230 nan 0.000 0.431 263 L N -0.931 120.228 121.223 -0.107 0.000 2.068 263 L HA -0.166 4.175 4.340 0.002 0.000 0.204 263 L C 2.428 179.280 176.870 -0.030 0.000 1.076 263 L CA 0.933 55.767 54.840 -0.009 0.000 0.753 263 L CB -0.353 41.845 42.059 0.231 0.000 0.910 263 L HN 0.270 nan 8.230 nan 0.000 0.439 264 L N -0.781 120.439 121.223 -0.004 0.000 2.095 264 L HA -0.115 4.226 4.340 0.002 0.000 0.204 264 L C 2.513 179.339 176.870 -0.073 0.000 1.080 264 L CA 1.164 55.997 54.840 -0.011 0.000 0.759 264 L CB -0.366 41.675 42.059 -0.031 0.000 0.914 264 L HN 0.249 nan 8.230 nan 0.000 0.439 265 E N -0.012 120.102 120.200 -0.144 0.000 2.033 265 E HA -0.082 4.269 4.350 0.002 0.000 0.189 265 E C 2.216 178.705 176.600 -0.184 0.000 0.979 265 E CA 0.979 57.314 56.400 -0.108 0.000 0.802 265 E CB -0.295 29.402 29.700 -0.004 0.000 0.763 265 E HN 0.475 nan 8.360 nan 0.000 0.449 266 G N 1.770 110.248 108.800 -0.537 0.000 2.414 266 G HA2 -0.202 3.759 3.960 0.002 0.000 0.215 266 G HA3 -0.202 3.759 3.960 0.002 0.000 0.215 266 G C 1.647 176.417 174.900 -0.216 0.000 1.188 266 G CA 0.484 45.330 45.100 -0.424 0.000 0.783 266 G HN -0.018 nan 8.290 nan 0.000 0.537 267 K N -0.185 120.061 120.400 -0.257 0.000 2.323 267 K HA 0.309 4.630 4.320 0.002 0.000 0.197 267 K C 1.778 178.305 176.600 -0.122 0.000 1.043 267 K CA 0.245 56.394 56.287 -0.230 0.000 0.997 267 K CB 0.417 32.720 32.500 -0.329 0.000 0.807 267 K HN 0.351 nan 8.250 nan 0.000 0.497 268 L N -0.582 120.592 121.223 -0.081 0.000 2.966 268 L HA 0.273 4.614 4.340 0.002 0.000 0.262 268 L C 0.582 177.439 176.870 -0.022 0.000 1.165 268 L CA -0.053 54.766 54.840 -0.034 0.000 0.978 268 L CB 0.555 42.614 42.059 -0.002 0.000 1.337 268 L HN 0.166 nan 8.230 nan 0.000 0.563 269 G N 1.564 110.348 108.800 -0.027 0.000 2.323 269 G HA2 -0.240 3.722 3.960 0.002 0.000 0.292 269 G HA3 -0.240 3.722 3.960 0.002 0.000 0.292 269 G C 0.315 175.217 174.900 0.005 0.000 1.040 269 G CA 0.371 45.469 45.100 -0.003 0.000 0.942 269 G HN 0.499 nan 8.290 nan 0.000 0.506 270 A N -0.189 122.631 122.820 0.001 0.000 2.264 270 A HA 0.907 5.228 4.320 0.002 0.000 0.304 270 A C -1.105 176.488 177.584 0.016 0.000 1.100 270 A CA -1.186 50.853 52.037 0.004 0.000 0.839 270 A CB 0.759 19.757 19.000 -0.003 0.000 1.121 270 A HN 0.252 nan 8.150 nan 0.000 0.496 271 P HA 0.111 nan 4.420 nan 0.000 0.272 271 P C -0.470 176.833 177.300 0.005 0.000 1.254 271 P CA -0.526 62.580 63.100 0.010 0.000 0.795 271 P CB 0.298 31.990 31.700 -0.012 0.000 1.022 272 K N 0.730 121.120 120.400 -0.017 0.000 2.477 272 K HA -0.005 4.316 4.320 0.002 0.000 0.275 272 K C -0.874 175.653 176.600 -0.123 0.000 1.054 272 K CA 0.064 56.269 56.287 -0.136 0.000 1.135 272 K CB -0.256 32.054 32.500 -0.317 0.000 0.854 272 K HN 0.092 nan 8.250 nan 0.000 0.484 273 V N 5.613 125.474 119.914 -0.087 0.000 2.427 273 V HA 0.048 4.169 4.120 0.002 0.000 0.268 273 V C 0.142 176.210 176.094 -0.043 0.000 1.046 273 V CA -0.249 62.019 62.300 -0.052 0.000 0.970 273 V CB 0.994 32.795 31.823 -0.036 0.000 1.001 273 V HN 0.764 nan 8.190 nan 0.000 0.476 274 E N 5.009 125.198 120.200 -0.019 0.000 2.194 274 E HA 0.351 4.702 4.350 0.002 0.000 0.284 274 E C -0.907 175.681 176.600 -0.021 0.000 1.035 274 E CA -0.020 56.383 56.400 0.005 0.000 0.836 274 E CB 1.675 31.434 29.700 0.098 0.000 1.070 274 E HN 0.600 nan 8.360 nan 0.000 0.401 275 F N 2.935 122.787 119.950 -0.164 0.000 2.617 275 F HA 0.153 4.681 4.527 0.002 0.000 0.325 275 F C -0.299 175.367 175.800 -0.224 0.000 1.179 275 F CA -0.588 57.285 58.000 -0.212 0.000 0.965 275 F CB 1.207 40.093 39.000 -0.190 0.000 1.232 275 F HN 0.368 nan 8.300 nan 0.000 0.461 276 E N 4.524 124.712 120.200 -0.020 0.000 2.320 276 E HA 0.740 5.091 4.350 0.002 0.000 0.264 276 E C -1.866 174.680 176.600 -0.089 0.000 0.923 276 E CA -1.019 55.353 56.400 -0.046 0.000 0.796 276 E CB 2.790 32.443 29.700 -0.078 0.000 1.262 276 E HN 0.300 nan 8.360 nan 0.000 0.428 277 V N 1.365 121.227 119.914 -0.086 0.000 2.628 277 V HA 0.332 4.453 4.120 0.002 0.000 0.306 277 V C -0.615 175.584 176.094 0.176 0.000 1.045 277 V CA -0.696 61.547 62.300 -0.094 0.000 0.905 277 V CB 1.480 33.121 31.823 -0.303 0.000 0.997 277 V HN 0.655 nan 8.190 nan 0.000 0.436 278 H N 1.667 120.696 119.070 -0.068 0.000 2.489 278 H HA 0.657 5.214 4.556 0.002 0.000 0.343 278 H C -0.506 175.031 175.328 0.348 0.000 1.086 278 H CA -0.364 55.782 56.048 0.165 0.000 1.198 278 H CB 2.308 32.206 29.762 0.227 0.000 1.490 278 H HN 0.648 nan 8.280 nan 0.000 0.504 279 T N 2.529 117.292 114.554 0.347 0.000 2.894 279 T HA 0.268 4.619 4.350 0.002 0.000 0.309 279 T C 0.342 175.043 174.700 0.001 0.000 1.208 279 T CA -0.589 61.632 62.100 0.202 0.000 1.016 279 T CB 1.256 70.177 68.868 0.088 0.000 1.192 279 T HN 0.506 nan 8.240 nan 0.000 0.491 280 L N 1.768 122.856 121.223 -0.224 0.000 2.616 280 L HA 0.580 4.921 4.340 0.002 0.000 0.229 280 L C 0.888 177.685 176.870 -0.121 0.000 1.110 280 L CA -0.089 54.619 54.840 -0.220 0.000 0.884 280 L CB 0.470 42.280 42.059 -0.415 0.000 1.115 280 L HN 0.682 nan 8.230 nan 0.000 0.481 281 A N 0.265 123.032 122.820 -0.089 0.000 2.839 281 A HA 0.429 4.750 4.320 0.002 0.000 0.303 281 A C -2.210 175.366 177.584 -0.015 0.000 1.181 281 A CA -0.549 51.463 52.037 -0.041 0.000 0.808 281 A CB 0.350 19.317 19.000 -0.055 0.000 1.391 281 A HN -0.153 nan 8.150 nan 0.000 0.433 282 P HA -0.053 nan 4.420 nan 0.000 0.234 282 P C -0.155 177.160 177.300 0.026 0.000 1.167 282 P CA 0.643 63.745 63.100 0.003 0.000 0.763 282 P CB 0.067 31.803 31.700 0.061 0.000 0.835 283 E N 0.106 120.326 120.200 0.033 0.000 2.246 283 E HA -0.177 4.174 4.350 0.002 0.000 0.173 283 E C 1.002 177.628 176.600 0.044 0.000 1.532 283 E CA 1.568 57.986 56.400 0.029 0.000 0.672 283 E CB -2.064 27.643 29.700 0.011 0.000 1.078 283 E HN 0.567 nan 8.360 nan 0.000 0.338 284 G N -0.369 108.475 108.800 0.072 0.000 2.610 284 G HA2 -0.212 3.749 3.960 0.002 0.000 0.304 284 G HA3 -0.212 3.749 3.960 0.002 0.000 0.304 284 G C 0.485 175.480 174.900 0.157 0.000 1.309 284 G CA 0.560 45.712 45.100 0.086 0.000 0.906 284 G HN 0.675 nan 8.290 nan 0.000 0.521 285 T N -2.540 112.110 114.554 0.159 0.000 3.044 285 T HA 0.245 4.596 4.350 0.002 0.000 0.260 285 T C 1.476 176.329 174.700 0.255 0.000 1.019 285 T CA 1.054 63.328 62.100 0.291 0.000 0.921 285 T CB 0.215 69.178 68.868 0.159 0.000 1.053 285 T HN 0.588 nan 8.240 nan 0.000 0.533 286 N N 1.380 120.145 118.700 0.109 0.000 2.244 286 N HA -0.064 4.677 4.740 0.002 0.000 0.183 286 N C 2.206 177.697 175.510 -0.030 0.000 1.016 286 N CA 1.094 54.171 53.050 0.046 0.000 0.866 286 N CB -0.191 38.302 38.487 0.010 0.000 0.980 286 N HN 0.549 nan 8.380 nan 0.000 0.430 287 A N 0.519 123.266 122.820 -0.122 0.000 1.986 287 A HA -0.156 4.166 4.320 0.002 0.000 0.220 287 A C 1.741 179.159 177.584 -0.277 0.000 1.171 287 A CA 1.129 52.963 52.037 -0.339 0.000 0.640 287 A CB -0.885 17.888 19.000 -0.378 0.000 0.811 287 A HN 0.320 nan 8.150 nan 0.000 0.451 288 F N -0.398 119.551 119.950 -0.002 0.000 2.171 288 F HA -0.133 4.396 4.527 0.002 0.000 0.300 288 F C 2.361 178.182 175.800 0.035 0.000 1.090 288 F CA 1.434 59.468 58.000 0.058 0.000 1.293 288 F CB -0.522 38.511 39.000 0.056 0.000 1.013 288 F HN 0.041 nan 8.300 nan 0.000 0.486 289 V N -0.891 119.118 119.914 0.158 0.000 2.323 289 V HA -0.246 3.875 4.120 0.002 0.000 0.244 289 V C 2.267 178.373 176.094 0.021 0.000 1.041 289 V CA 2.239 64.591 62.300 0.087 0.000 1.025 289 V CB -1.091 30.768 31.823 0.059 0.000 0.656 289 V HN 0.335 nan 8.190 nan 0.000 0.451 290 T N -0.563 113.936 114.554 -0.091 0.000 2.665 290 T HA -0.226 4.125 4.350 0.002 0.000 0.268 290 T C 1.553 176.162 174.700 -0.151 0.000 1.035 290 T CA 1.945 63.925 62.100 -0.201 0.000 1.151 290 T CB -0.398 68.186 68.868 -0.475 0.000 0.862 290 T HN 0.472 nan 8.240 nan 0.000 0.438 291 Y N 1.561 121.838 120.300 -0.039 0.000 2.477 291 Y HA 0.201 4.752 4.550 0.002 0.000 0.303 291 Y C 1.913 177.824 175.900 0.017 0.000 1.202 291 Y CA -0.661 57.417 58.100 -0.036 0.000 1.282 291 Y CB -0.610 37.812 38.460 -0.063 0.000 1.071 291 Y HN 0.395 nan 8.280 nan 0.000 0.510 292 E N 0.136 120.430 120.200 0.156 0.000 2.502 292 E HA 0.141 4.492 4.350 0.002 0.000 0.194 292 E C 0.934 177.594 176.600 0.099 0.000 1.062 292 E CA -0.051 56.424 56.400 0.125 0.000 0.867 292 E CB 0.131 29.893 29.700 0.103 0.000 0.888 292 E HN 0.298 nan 8.360 nan 0.000 0.510 293 A N 1.710 124.589 122.820 0.099 0.000 2.548 293 A HA 0.290 4.611 4.320 0.002 0.000 0.247 293 A C 0.474 178.097 177.584 0.067 0.000 1.067 293 A CA 0.178 52.262 52.037 0.078 0.000 0.757 293 A CB 0.059 19.112 19.000 0.088 0.000 0.996 293 A HN 0.236 nan 8.150 nan 0.000 0.504 294 A N 3.062 125.907 122.820 0.042 0.000 2.483 294 A HA 0.455 4.776 4.320 0.002 0.000 0.238 294 A C 1.027 178.611 177.584 -0.000 0.000 1.070 294 A CA 0.524 52.570 52.037 0.015 0.000 0.770 294 A CB -0.075 18.918 19.000 -0.012 0.000 1.008 294 A HN 1.870 nan 8.150 nan 0.000 0.497 295 S N 2.057 117.735 115.700 -0.035 0.000 2.515 295 S HA 0.136 4.607 4.470 0.002 0.000 0.285 295 S C 1.140 175.712 174.600 -0.047 0.000 1.265 295 S CA -0.449 57.729 58.200 -0.037 0.000 1.079 295 S CB -0.435 62.710 63.200 -0.092 0.000 0.877 295 S HN 0.534 nan 8.310 nan 0.000 0.493 296 L N 4.684 125.910 121.223 0.005 0.000 2.083 296 L HA -0.077 4.264 4.340 0.002 0.000 0.209 296 L C 2.262 179.137 176.870 0.008 0.000 1.083 296 L CA 1.753 56.598 54.840 0.009 0.000 0.752 296 L CB -0.886 41.197 42.059 0.040 0.000 0.899 296 L HN 0.938 nan 8.230 nan 0.000 0.433 297 Y N 1.104 121.373 120.300 -0.052 0.000 2.070 297 Y HA -0.175 4.376 4.550 0.002 0.000 0.280 297 Y C 2.363 178.225 175.900 -0.064 0.000 1.148 297 Y CA 1.560 59.633 58.100 -0.045 0.000 1.125 297 Y CB -1.038 37.398 38.460 -0.040 0.000 0.975 297 Y HN 0.017 nan 8.280 nan 0.000 0.492 298 G N 1.292 109.624 108.800 -0.780 0.000 2.469 298 G HA2 -0.256 3.706 3.960 0.002 0.000 0.220 298 G HA3 -0.256 3.706 3.960 0.002 0.000 0.220 298 G C 1.711 176.341 174.900 -0.449 0.000 1.136 298 G CA 1.369 45.979 45.100 -0.817 0.000 0.759 298 G HN 0.501 nan 8.290 nan 0.000 0.562 299 L N 0.471 121.529 121.223 -0.275 0.000 1.976 299 L HA -0.065 4.276 4.340 0.002 0.000 0.209 299 L C 3.444 180.226 176.870 -0.146 0.000 1.071 299 L CA 1.207 55.948 54.840 -0.165 0.000 0.746 299 L CB -0.569 41.433 42.059 -0.096 0.000 0.890 299 L HN 0.313 nan 8.230 nan 0.000 0.432 300 A N 0.056 122.801 122.820 -0.124 0.000 2.024 300 A HA -0.171 4.150 4.320 0.002 0.000 0.220 300 A C 0.931 178.463 177.584 -0.087 0.000 1.164 300 A CA 1.366 53.360 52.037 -0.072 0.000 0.643 300 A CB -0.673 18.314 19.000 -0.022 0.000 0.806 300 A HN 0.612 nan 8.150 nan 0.000 0.451 301 E N -2.375 117.727 120.200 -0.163 0.000 2.212 301 E HA 0.588 4.939 4.350 0.002 0.000 0.270 301 E C 0.704 177.210 176.600 -0.156 0.000 0.956 301 E CA -0.233 56.084 56.400 -0.139 0.000 0.825 301 E CB 1.257 30.874 29.700 -0.137 0.000 1.167 301 E HN -0.034 nan 8.360 nan 0.000 0.400 302 G N 0.575 109.318 108.800 -0.096 0.000 2.662 302 G HA2 -0.046 3.915 3.960 0.002 0.000 0.212 302 G HA3 -0.046 3.915 3.960 0.002 0.000 0.212 302 G C 1.615 176.470 174.900 -0.074 0.000 1.141 302 G CA 0.311 45.362 45.100 -0.081 0.000 0.797 302 G HN 0.548 nan 8.290 nan 0.000 0.531 303 R N 0.470 120.930 120.500 -0.067 0.000 2.189 303 R HA 0.308 4.650 4.340 0.002 0.000 0.223 303 R C 1.235 177.510 176.300 -0.042 0.000 1.092 303 R CA 1.232 57.309 56.100 -0.039 0.000 0.989 303 R CB -0.620 29.671 30.300 -0.015 0.000 0.876 303 R HN 0.327 nan 8.270 nan 0.000 0.457 304 S N -0.526 115.122 115.700 -0.086 0.000 2.537 304 S HA 0.698 5.169 4.470 0.002 0.000 0.301 304 S C -0.135 174.415 174.600 -0.083 0.000 1.092 304 S CA -0.338 57.819 58.200 -0.070 0.000 1.048 304 S CB 1.805 64.950 63.200 -0.093 0.000 1.053 304 S HN 0.781 nan 8.310 nan 0.000 0.501 305 A N 2.249 125.054 122.820 -0.025 0.000 2.511 305 A HA 0.448 4.769 4.320 0.002 0.000 0.242 305 A C -0.018 177.536 177.584 -0.051 0.000 1.069 305 A CA -0.294 51.735 52.037 -0.013 0.000 0.763 305 A CB -0.163 18.859 19.000 0.037 0.000 1.001 305 A HN 0.640 nan 8.150 nan 0.000 0.498 306 V N 4.075 123.941 119.914 -0.081 0.000 2.509 306 V HA 0.536 4.657 4.120 0.002 0.000 0.284 306 V C 0.128 176.178 176.094 -0.073 0.000 1.047 306 V CA -0.267 61.932 62.300 -0.169 0.000 0.952 306 V CB 0.740 32.480 31.823 -0.137 0.000 0.988 306 V HN 1.185 nan 8.190 nan 0.000 0.469 307 H N 2.024 121.099 119.070 0.009 0.000 2.931 307 H HA 0.736 5.293 4.556 0.002 0.000 0.331 307 H C -0.476 174.870 175.328 0.028 0.000 1.273 307 H CA -1.367 54.695 56.048 0.023 0.000 1.171 307 H CB 0.821 30.602 29.762 0.033 0.000 1.898 307 H HN 0.420 nan 8.280 nan 0.000 0.562 308 R N -0.162 120.502 120.500 0.273 0.000 2.590 308 R HA 0.379 4.721 4.340 0.002 0.000 0.274 308 R C 0.890 177.332 176.300 0.238 0.000 1.061 308 R CA 0.332 56.543 56.100 0.186 0.000 1.081 308 R CB 0.806 31.186 30.300 0.133 0.000 0.984 308 R HN 0.816 nan 8.270 nan 0.000 0.448 309 A N 4.723 127.616 122.820 0.122 0.000 1.877 309 A HA -0.073 4.248 4.320 0.002 0.000 0.216 309 A C 0.869 178.444 177.584 -0.015 0.000 1.186 309 A CA 1.056 53.124 52.037 0.051 0.000 0.620 309 A CB -0.028 18.961 19.000 -0.019 0.000 0.822 309 A HN 0.456 nan 8.150 nan 0.000 0.443 310 I N 0.323 120.883 120.570 -0.016 0.000 2.355 310 I HA 0.188 4.359 4.170 0.002 0.000 0.288 310 I C 1.491 177.613 176.117 0.009 0.000 0.999 310 I CA -0.337 60.923 61.300 -0.067 0.000 1.163 310 I CB 1.293 39.156 38.000 -0.228 0.000 1.316 310 I HN 0.540 nan 8.210 nan 0.000 0.454 311 R N 4.987 125.499 120.500 0.021 0.000 2.092 311 R HA 0.051 4.392 4.340 0.002 0.000 0.231 311 R C 0.243 176.573 176.300 0.050 0.000 1.119 311 R CA 0.934 57.058 56.100 0.039 0.000 0.970 311 R CB 0.531 30.848 30.300 0.029 0.000 0.864 311 R HN 0.696 nan 8.270 nan 0.000 0.440 312 E N -0.061 120.157 120.200 0.028 0.000 2.380 312 E HA 0.228 4.579 4.350 0.002 0.000 0.281 312 E C -2.120 174.506 176.600 0.043 0.000 0.999 312 E CA -0.808 55.637 56.400 0.074 0.000 0.800 312 E CB 1.549 31.298 29.700 0.082 0.000 1.228 312 E HN 0.081 nan 8.360 nan 0.000 0.436 313 L N 4.731 126.021 121.223 0.111 0.000 2.262 313 L HA 0.441 4.782 4.340 0.002 0.000 0.288 313 L C -1.659 175.330 176.870 0.198 0.000 1.035 313 L CA -0.382 54.489 54.840 0.051 0.000 0.820 313 L CB 0.516 42.510 42.059 -0.109 0.000 1.204 313 L HN 0.513 nan 8.230 nan 0.000 0.424 314 Y N 5.067 125.370 120.300 0.005 0.000 2.331 314 Y HA 0.609 5.160 4.550 0.002 0.000 0.338 314 Y C -0.875 175.021 175.900 -0.008 0.000 0.992 314 Y CA -1.030 57.047 58.100 -0.039 0.000 1.121 314 Y CB 1.532 39.836 38.460 -0.261 0.000 1.184 314 Y HN 0.325 nan 8.280 nan 0.000 0.469 315 V N 9.045 128.684 119.914 -0.459 0.000 2.257 315 V HA 0.293 4.415 4.120 0.002 0.000 0.269 315 V C -2.238 173.430 176.094 -0.711 0.000 1.040 315 V CA -1.925 60.124 62.300 -0.417 0.000 0.813 315 V CB 0.344 32.124 31.823 -0.071 0.000 1.065 315 V HN 0.702 nan 8.190 nan 0.000 0.457 316 P HA 0.128 nan 4.420 nan 0.000 0.261 316 P C -2.280 174.970 177.300 -0.083 0.000 1.203 316 P CA -0.845 61.968 63.100 -0.478 0.000 0.767 316 P CB 1.002 32.666 31.700 -0.060 0.000 0.785 317 P HA -0.029 nan 4.420 nan 0.000 0.217 317 P C 0.565 177.919 177.300 0.091 0.000 1.154 317 P CA 1.374 64.499 63.100 0.042 0.000 0.841 317 P CB 0.150 31.877 31.700 0.045 0.000 0.790 318 T N -5.535 109.040 114.554 0.034 0.000 2.865 318 T HA 0.723 5.074 4.350 0.002 0.000 0.294 318 T C 0.950 175.522 174.700 -0.214 0.000 1.119 318 T CA -0.266 61.840 62.100 0.010 0.000 1.007 318 T CB 1.608 70.503 68.868 0.045 0.000 1.225 318 T HN -0.061 nan 8.240 nan 0.000 0.515 319 A N 0.810 123.479 122.820 -0.251 0.000 1.898 319 A HA 0.338 4.659 4.320 0.002 0.000 0.216 319 A C 2.550 180.065 177.584 -0.117 0.000 1.181 319 A CA 1.737 53.546 52.037 -0.380 0.000 0.620 319 A CB -1.479 17.452 19.000 -0.115 0.000 0.819 319 A HN 1.382 nan 8.150 nan 0.000 0.442 320 A N -0.070 122.756 122.820 0.011 0.000 1.978 320 A HA -0.217 4.104 4.320 0.002 0.000 0.220 320 A C 1.795 179.467 177.584 0.145 0.000 1.170 320 A CA 2.191 54.313 52.037 0.142 0.000 0.636 320 A CB -0.664 18.417 19.000 0.135 0.000 0.810 320 A HN 0.596 nan 8.150 nan 0.000 0.448 321 D N -0.975 119.474 120.400 0.082 0.000 2.149 321 D HA -0.108 4.533 4.640 0.002 0.000 0.201 321 D C 1.755 178.128 176.300 0.121 0.000 0.972 321 D CA 0.991 55.064 54.000 0.121 0.000 0.835 321 D CB -0.127 40.753 40.800 0.134 0.000 0.966 321 D HN 0.239 nan 8.370 nan 0.000 0.476 322 L N 0.568 121.837 121.223 0.077 0.000 2.042 322 L HA -0.051 4.290 4.340 0.002 0.000 0.210 322 L C 2.128 178.982 176.870 -0.028 0.000 1.076 322 L CA 2.198 57.084 54.840 0.075 0.000 0.749 322 L CB -1.016 41.039 42.059 -0.007 0.000 0.893 322 L HN 0.095 nan 8.230 nan 0.000 0.432 323 A N -0.512 122.253 122.820 -0.091 0.000 1.902 323 A HA -0.240 4.081 4.320 0.002 0.000 0.217 323 A C 2.551 179.896 177.584 -0.398 0.000 1.181 323 A CA 1.755 53.600 52.037 -0.321 0.000 0.623 323 A CB -0.656 18.064 19.000 -0.466 0.000 0.818 323 A HN 0.515 nan 8.150 nan 0.000 0.443 324 R N -0.548 119.905 120.500 -0.078 0.000 2.081 324 R HA -0.133 4.208 4.340 0.002 0.000 0.235 324 R C 2.445 178.805 176.300 0.100 0.000 1.131 324 R CA 1.675 57.854 56.100 0.132 0.000 0.960 324 R CB -0.256 30.177 30.300 0.222 0.000 0.856 324 R HN 0.553 nan 8.270 nan 0.000 0.436 325 R N -0.623 119.888 120.500 0.019 0.000 2.092 325 R HA -0.150 4.191 4.340 0.002 0.000 0.231 325 R C 2.028 178.363 176.300 0.058 0.000 1.119 325 R CA 1.364 57.446 56.100 -0.030 0.000 0.970 325 R CB -0.337 29.806 30.300 -0.261 0.000 0.864 325 R HN 0.218 nan 8.270 nan 0.000 0.440 326 F N 0.715 120.560 119.950 -0.174 0.000 2.113 326 F HA -0.099 4.429 4.527 0.002 0.000 0.297 326 F C 1.519 177.297 175.800 -0.036 0.000 1.103 326 F CA 0.947 58.852 58.000 -0.159 0.000 1.248 326 F CB -0.713 38.121 39.000 -0.276 0.000 0.999 326 F HN -0.085 nan 8.300 nan 0.000 0.475 327 F N 0.816 120.731 119.950 -0.058 0.000 2.091 327 F HA -0.199 4.329 4.527 0.002 0.000 0.299 327 F C 2.697 178.420 175.800 -0.127 0.000 1.103 327 F CA 1.394 59.308 58.000 -0.143 0.000 1.228 327 F CB -1.658 37.353 39.000 0.019 0.000 0.984 327 F HN 0.063 nan 8.300 nan 0.000 0.477 328 A N -1.073 121.846 122.820 0.164 0.000 2.015 328 A HA -0.163 4.158 4.320 0.002 0.000 0.219 328 A C 2.110 179.712 177.584 0.031 0.000 1.163 328 A CA 1.070 53.156 52.037 0.082 0.000 0.646 328 A CB -1.277 17.775 19.000 0.086 0.000 0.806 328 A HN 0.375 nan 8.150 nan 0.000 0.448 329 F N 0.543 120.441 119.950 -0.086 0.000 2.113 329 F HA -0.079 4.449 4.527 0.002 0.000 0.297 329 F C 1.864 177.532 175.800 -0.219 0.000 1.103 329 F CA 1.546 59.481 58.000 -0.107 0.000 1.248 329 F CB -0.268 38.714 39.000 -0.031 0.000 0.999 329 F HN 0.132 nan 8.300 nan 0.000 0.475 330 L N 0.395 121.409 121.223 -0.348 0.000 1.989 330 L HA -0.299 4.042 4.340 0.002 0.000 0.211 330 L C 2.286 178.783 176.870 -0.620 0.000 1.071 330 L CA 1.990 56.353 54.840 -0.795 0.000 0.749 330 L CB -1.083 40.082 42.059 -1.491 0.000 0.890 330 L HN 0.244 nan 8.230 nan 0.000 0.431 331 N N -0.278 118.231 118.700 -0.318 0.000 2.184 331 N HA -0.280 4.462 4.740 0.002 0.000 0.190 331 N C 1.750 177.212 175.510 -0.079 0.000 1.011 331 N CA 1.753 54.811 53.050 0.014 0.000 0.867 331 N CB 0.075 38.589 38.487 0.045 0.000 0.993 331 N HN 0.392 nan 8.380 nan 0.000 0.433 332 E N -0.682 119.386 120.200 -0.220 0.000 2.079 332 E HA -0.085 4.266 4.350 0.002 0.000 0.191 332 E C 1.997 178.406 176.600 -0.317 0.000 0.961 332 E CA 0.151 56.412 56.400 -0.232 0.000 0.823 332 E CB -0.074 29.491 29.700 -0.226 0.000 0.789 332 E HN 0.182 nan 8.360 nan 0.000 0.459 333 R N 0.177 120.328 120.500 -0.582 0.000 2.115 333 R HA -0.041 4.300 4.340 0.002 0.000 0.230 333 R C 1.944 178.062 176.300 -0.302 0.000 1.111 333 R CA 1.349 57.108 56.100 -0.569 0.000 0.976 333 R CB -0.120 29.540 30.300 -1.067 0.000 0.870 333 R HN 0.219 nan 8.270 nan 0.000 0.445 334 M N 0.253 119.709 119.600 -0.240 0.000 2.562 334 M HA 0.018 4.499 4.480 0.002 0.000 0.257 334 M C 1.647 177.936 176.300 -0.018 0.000 1.099 334 M CA 0.991 56.251 55.300 -0.067 0.000 1.099 334 M CB -0.492 32.163 32.600 0.092 0.000 1.427 334 M HN 0.278 nan 8.290 nan 0.000 0.489 335 E N 0.662 120.832 120.200 -0.050 0.000 2.204 335 E HA -0.173 4.178 4.350 0.002 0.000 0.195 335 E C 1.442 178.016 176.600 -0.043 0.000 0.990 335 E CA 0.833 57.210 56.400 -0.038 0.000 0.821 335 E CB 0.024 29.692 29.700 -0.052 0.000 0.750 335 E HN 0.270 nan 8.360 nan 0.000 0.477 336 L N 0.311 121.496 121.223 -0.062 0.000 2.633 336 L HA -0.008 4.333 4.340 0.002 0.000 0.235 336 L C -0.205 176.644 176.870 -0.035 0.000 1.163 336 L CA 0.634 55.443 54.840 -0.052 0.000 0.859 336 L CB 0.195 42.215 42.059 -0.066 0.000 0.973 336 L HN -0.046 nan 8.230 nan 0.000 0.451 337 V N 0.066 119.964 119.914 -0.026 0.000 2.378 337 V HA 0.293 4.415 4.120 0.002 0.000 0.288 337 V C -0.074 176.014 176.094 -0.010 0.000 1.016 337 V CA -1.291 61.001 62.300 -0.014 0.000 0.840 337 V CB 1.358 33.179 31.823 -0.003 0.000 0.994 337 V HN 0.132 nan 8.190 nan 0.000 0.431 338 N N 3.530 122.222 118.700 -0.014 0.000 2.411 338 N HA 0.093 4.834 4.740 0.002 0.000 0.261 338 N C 0.564 176.066 175.510 -0.014 0.000 1.248 338 N CA 0.481 53.522 53.050 -0.015 0.000 0.885 338 N CB 1.399 39.877 38.487 -0.016 0.000 1.062 338 N HN 0.881 nan 8.380 nan 0.000 0.471 339 G N 0.000 108.789 108.800 -0.018 0.000 5.446 339 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 339 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 339 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925