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 1kif_1_G DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 R N 0.952 121.470 120.500 0.031 0.000 2.298 2 R HA 0.697 5.037 4.340 -0.000 0.000 0.310 2 R C -1.205 175.107 176.300 0.020 0.000 1.068 2 R CA -0.353 55.758 56.100 0.018 0.000 0.957 2 R CB 1.026 31.329 30.300 0.005 0.000 1.003 2 R HN 0.389 nan 8.270 nan 0.000 0.454 3 V N 3.587 123.498 119.914 -0.005 0.000 2.789 3 V HA 0.471 4.591 4.120 -0.000 0.000 0.311 3 V C -0.687 175.349 176.094 -0.097 0.000 1.073 3 V CA -0.816 61.470 62.300 -0.023 0.000 0.921 3 V CB 2.420 34.214 31.823 -0.049 0.000 1.009 3 V HN 0.409 nan 8.190 nan 0.000 0.426 4 V N 4.191 124.032 119.914 -0.121 0.000 2.623 4 V HA 0.499 4.619 4.120 -0.000 0.000 0.304 4 V C -0.598 175.406 176.094 -0.151 0.000 1.054 4 V CA -0.579 61.587 62.300 -0.223 0.000 0.882 4 V CB 2.242 33.889 31.823 -0.294 0.000 1.002 4 V HN 0.612 nan 8.190 nan 0.000 0.424 5 V N 6.022 125.839 119.914 -0.161 0.000 2.427 5 V HA 0.527 4.647 4.120 -0.000 0.000 0.286 5 V C -0.159 175.922 176.094 -0.022 0.000 1.034 5 V CA -0.441 61.817 62.300 -0.069 0.000 0.893 5 V CB 1.832 33.612 31.823 -0.072 0.000 0.982 5 V HN 0.680 nan 8.190 nan 0.000 0.452 6 I N 4.312 124.920 120.570 0.063 0.000 2.328 6 I HA 0.770 4.940 4.170 -0.000 0.000 0.287 6 I C 0.539 176.732 176.117 0.127 0.000 1.012 6 I CA -0.064 61.307 61.300 0.120 0.000 1.195 6 I CB 1.366 39.462 38.000 0.159 0.000 1.350 6 I HN 0.869 nan 8.210 nan 0.000 0.464 7 G N 4.278 113.150 108.800 0.119 0.000 2.521 7 G HA2 0.289 4.249 3.960 -0.000 0.000 0.589 7 G HA3 0.289 4.249 3.960 -0.000 0.000 0.589 7 G C -0.682 174.306 174.900 0.145 0.000 1.501 7 G CA -0.221 44.954 45.100 0.126 0.000 0.887 7 G HN 0.802 nan 8.290 nan 0.000 0.654 8 A N 0.678 123.589 122.820 0.152 0.000 2.594 8 A HA 0.799 5.119 4.320 -0.000 0.000 0.292 8 A C 1.121 178.828 177.584 0.204 0.000 1.026 8 A CA 1.140 53.329 52.037 0.254 0.000 0.983 8 A CB -0.019 19.255 19.000 0.456 0.000 1.233 8 A HN 2.096 nan 8.150 nan 0.000 0.519 9 G N -1.329 107.566 108.800 0.158 0.000 2.525 9 G HA2 0.376 4.336 3.960 -0.000 0.000 0.287 9 G HA3 0.376 4.336 3.960 -0.000 0.000 0.287 9 G C 1.105 176.059 174.900 0.090 0.000 1.350 9 G CA 0.390 45.570 45.100 0.133 0.000 1.039 9 G HN 0.518 nan 8.290 nan 0.000 0.513 10 V N -0.059 119.886 119.914 0.052 0.000 2.490 10 V HA -0.125 3.995 4.120 -0.000 0.000 0.250 10 V C 2.521 178.635 176.094 0.034 0.000 1.061 10 V CA 1.423 63.726 62.300 0.005 0.000 1.064 10 V CB -0.548 31.252 31.823 -0.038 0.000 0.670 10 V HN 0.521 nan 8.190 nan 0.000 0.461 11 I N 0.945 121.539 120.570 0.040 0.000 2.163 11 I HA -0.067 4.103 4.170 -0.000 0.000 0.240 11 I C 2.735 178.897 176.117 0.074 0.000 1.081 11 I CA 1.774 63.097 61.300 0.039 0.000 1.353 11 I CB -2.152 35.865 38.000 0.029 0.000 1.054 11 I HN 0.399 nan 8.210 nan 0.000 0.407 12 G N 1.502 110.360 108.800 0.096 0.000 2.433 12 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 12 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 12 G C 1.817 176.760 174.900 0.072 0.000 1.186 12 G CA 0.502 45.656 45.100 0.090 0.000 0.779 12 G HN 0.299 nan 8.290 nan 0.000 0.543 13 L N 1.484 122.762 121.223 0.092 0.000 2.046 13 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 13 L C 3.354 180.273 176.870 0.082 0.000 1.077 13 L CA 1.646 56.536 54.840 0.083 0.000 0.747 13 L CB -0.689 41.419 42.059 0.081 0.000 0.896 13 L HN 0.442 nan 8.230 nan 0.000 0.432 14 S N -1.408 114.366 115.700 0.124 0.000 2.383 14 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 14 S C 1.945 176.628 174.600 0.138 0.000 1.026 14 S CA 1.597 59.956 58.200 0.265 0.000 0.981 14 S CB -0.810 62.702 63.200 0.519 0.000 0.818 14 S HN 0.334 nan 8.310 nan 0.000 0.472 15 T N 2.775 117.356 114.554 0.044 0.000 2.708 15 T HA 0.075 4.425 4.350 -0.000 0.000 0.266 15 T C 2.249 176.918 174.700 -0.051 0.000 1.037 15 T CA 1.397 63.467 62.100 -0.051 0.000 1.146 15 T CB -0.853 67.987 68.868 -0.047 0.000 0.865 15 T HN 0.622 nan 8.240 nan 0.000 0.435 16 A N 1.264 124.069 122.820 -0.026 0.000 1.883 16 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 16 A C 2.249 179.833 177.584 -0.000 0.000 1.186 16 A CA 1.433 53.442 52.037 -0.048 0.000 0.624 16 A CB -0.863 18.096 19.000 -0.068 0.000 0.822 16 A HN 0.409 nan 8.150 nan 0.000 0.444 17 L N -0.536 120.711 121.223 0.039 0.000 2.056 17 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 17 L C 2.582 179.538 176.870 0.143 0.000 1.078 17 L CA 2.136 57.025 54.840 0.082 0.000 0.749 17 L CB -0.893 41.255 42.059 0.148 0.000 0.901 17 L HN 0.533 nan 8.230 nan 0.000 0.433 18 C N -0.410 118.949 119.300 0.098 0.000 2.413 18 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 18 C C 2.735 177.730 174.990 0.008 0.000 1.236 18 C CA 1.217 60.236 59.018 0.002 0.000 1.735 18 C CB -0.892 26.653 27.740 -0.325 0.000 2.031 18 C HN 0.601 nan 8.230 nan 0.000 0.474 19 I N -0.463 120.105 120.570 -0.004 0.000 2.202 19 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 19 I C 2.736 178.944 176.117 0.151 0.000 1.091 19 I CA 1.733 63.060 61.300 0.046 0.000 1.368 19 I CB -0.870 37.022 38.000 -0.181 0.000 1.058 19 I HN 0.536 nan 8.210 nan 0.000 0.410 20 H N 1.295 120.384 119.070 0.031 0.000 2.353 20 H HA -0.220 4.336 4.556 -0.000 0.000 0.300 20 H C 2.013 177.467 175.328 0.210 0.000 1.090 20 H CA 1.995 58.101 56.048 0.096 0.000 1.327 20 H CB 0.061 29.827 29.762 0.006 0.000 1.383 20 H HN 0.399 nan 8.280 nan 0.000 0.508 21 E N 0.307 120.724 120.200 0.362 0.000 2.085 21 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 21 E C 2.436 179.177 176.600 0.234 0.000 0.994 21 E CA 0.994 57.597 56.400 0.338 0.000 0.801 21 E CB 0.124 29.976 29.700 0.254 0.000 0.743 21 E HN 0.473 nan 8.360 nan 0.000 0.453 22 R N -1.181 119.315 120.500 -0.008 0.000 2.093 22 R HA -0.063 4.277 4.340 -0.000 0.000 0.224 22 R C 1.650 177.628 176.300 -0.538 0.000 1.101 22 R CA 1.153 57.043 56.100 -0.350 0.000 0.979 22 R CB 0.028 29.945 30.300 -0.639 0.000 0.877 22 R HN 0.293 nan 8.270 nan 0.000 0.441 23 Y N -0.229 120.089 120.300 0.030 0.000 2.481 23 Y HA 0.026 4.576 4.550 -0.000 0.000 0.258 23 Y C 2.339 178.166 175.900 -0.123 0.000 1.103 23 Y CA 0.138 58.232 58.100 -0.010 0.000 1.287 23 Y CB -0.340 38.215 38.460 0.157 0.000 1.108 23 Y HN 0.190 nan 8.280 nan 0.000 0.529 24 H N -0.457 118.540 119.070 -0.122 0.000 2.426 24 H HA -0.155 4.401 4.556 -0.000 0.000 0.298 24 H C 1.844 177.132 175.328 -0.067 0.000 1.107 24 H CA 1.634 57.550 56.048 -0.222 0.000 1.298 24 H CB -0.744 28.689 29.762 -0.547 0.000 1.377 24 H HN 0.368 nan 8.280 nan 0.000 0.519 25 S N 1.098 116.351 115.700 -0.746 0.000 2.345 25 S HA -0.106 4.364 4.470 -0.000 0.000 0.220 25 S C 2.406 176.913 174.600 -0.154 0.000 1.031 25 S CA 1.226 59.170 58.200 -0.427 0.000 0.996 25 S CB -0.952 61.957 63.200 -0.485 0.000 0.882 25 S HN 0.237 nan 8.310 nan 0.000 0.445 26 V N 2.164 122.016 119.914 -0.104 0.000 2.229 26 V HA 0.049 4.169 4.120 -0.000 0.000 0.243 26 V C 1.369 177.478 176.094 0.023 0.000 1.042 26 V CA 1.155 63.453 62.300 -0.002 0.000 1.000 26 V CB -0.802 31.069 31.823 0.079 0.000 0.637 26 V HN 0.444 nan 8.190 nan 0.000 0.446 27 L N 1.074 122.332 121.223 0.058 0.000 2.315 27 L HA 0.109 4.449 4.340 -0.000 0.000 0.283 27 L C 1.485 178.374 176.870 0.030 0.000 1.089 27 L CA 0.136 55.002 54.840 0.045 0.000 0.833 27 L CB 0.863 42.965 42.059 0.071 0.000 1.170 27 L HN 0.375 nan 8.230 nan 0.000 0.442 28 Q N 3.121 122.933 119.800 0.020 0.000 2.030 28 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 28 Q C -1.429 174.592 176.000 0.034 0.000 0.986 28 Q CA 1.023 56.840 55.803 0.023 0.000 0.843 28 Q CB -0.822 27.927 28.738 0.018 0.000 0.904 28 Q HN 0.541 nan 8.270 nan 0.000 0.420 29 P HA 0.302 nan 4.420 nan 0.000 0.294 29 P C -1.406 175.922 177.300 0.046 0.000 1.294 29 P CA -0.204 62.919 63.100 0.038 0.000 0.827 29 P CB 1.198 32.915 31.700 0.029 0.000 0.992 30 L N 2.557 123.812 121.223 0.054 0.000 2.727 30 L HA 0.278 4.618 4.340 -0.000 0.000 0.255 30 L C -1.482 175.426 176.870 0.065 0.000 0.983 30 L CA -0.176 54.703 54.840 0.064 0.000 0.945 30 L CB 1.072 43.162 42.059 0.053 0.000 1.242 30 L HN 0.296 nan 8.230 nan 0.000 0.449 31 D N 4.590 125.024 120.400 0.056 0.000 2.443 31 D HA 0.332 4.972 4.640 -0.000 0.000 0.221 31 D C -0.939 175.375 176.300 0.024 0.000 1.097 31 D CA -0.106 53.922 54.000 0.048 0.000 0.865 31 D CB 1.374 42.200 40.800 0.043 0.000 1.034 31 D HN 0.286 nan 8.370 nan 0.000 0.511 32 V N 4.057 123.987 119.914 0.027 0.000 2.539 32 V HA 0.450 4.570 4.120 -0.000 0.000 0.292 32 V C 0.354 176.405 176.094 -0.073 0.000 1.045 32 V CA -0.463 61.816 62.300 -0.034 0.000 0.945 32 V CB 1.697 33.507 31.823 -0.023 0.000 0.993 32 V HN 0.411 nan 8.190 nan 0.000 0.464 33 K N 2.546 122.865 120.400 -0.135 0.000 2.508 33 K HA 0.788 5.108 4.320 -0.000 0.000 0.260 33 K C -1.873 174.579 176.600 -0.247 0.000 0.949 33 K CA -0.767 55.451 56.287 -0.114 0.000 0.834 33 K CB 2.852 35.329 32.500 -0.039 0.000 1.365 33 K HN 0.370 nan 8.250 nan 0.000 0.437 34 V N 2.717 122.512 119.914 -0.198 0.000 2.531 34 V HA 0.390 4.510 4.120 -0.000 0.000 0.301 34 V C -1.439 174.819 176.094 0.274 0.000 1.034 34 V CA -0.868 61.353 62.300 -0.133 0.000 0.865 34 V CB 1.029 32.648 31.823 -0.339 0.000 0.995 34 V HN 0.569 nan 8.190 nan 0.000 0.424 35 Y N 2.554 122.957 120.300 0.173 0.000 2.387 35 Y HA 0.880 5.430 4.550 -0.000 0.000 0.336 35 Y C 0.367 176.317 175.900 0.084 0.000 1.067 35 Y CA -1.476 56.738 58.100 0.190 0.000 1.114 35 Y CB 2.057 40.573 38.460 0.094 0.000 1.208 35 Y HN 0.784 nan 8.280 nan 0.000 0.458 36 A N 1.578 124.479 122.820 0.136 0.000 2.577 36 A HA 0.421 4.741 4.320 -0.000 0.000 0.297 36 A C -0.330 177.019 177.584 -0.391 0.000 1.060 36 A CA -0.664 51.247 52.037 -0.210 0.000 0.697 36 A CB 0.881 19.611 19.000 -0.450 0.000 1.281 36 A HN 0.667 nan 8.150 nan 0.000 0.402 37 D N 0.538 120.733 120.400 -0.343 0.000 2.350 37 D HA 0.086 4.726 4.640 -0.000 0.000 0.213 37 D C 0.321 176.395 176.300 -0.378 0.000 1.031 37 D CA 0.483 54.291 54.000 -0.319 0.000 0.861 37 D CB 0.241 40.872 40.800 -0.281 0.000 0.926 37 D HN 0.506 nan 8.370 nan 0.000 0.520 38 R N -0.394 119.817 120.500 -0.482 0.000 2.548 38 R HA 0.438 4.777 4.340 -0.000 0.000 0.280 38 R C -1.368 174.711 176.300 -0.368 0.000 1.061 38 R CA -0.665 55.247 56.100 -0.314 0.000 0.915 38 R CB 1.328 31.539 30.300 -0.149 0.000 1.210 38 R HN -0.136 nan 8.270 nan 0.000 0.442 39 F N -0.149 119.891 119.950 0.150 0.000 2.557 39 F HA 0.399 4.926 4.527 -0.000 0.000 0.336 39 F C 1.277 177.170 175.800 0.155 0.000 1.058 39 F CA -0.777 57.303 58.000 0.133 0.000 0.988 39 F CB 1.543 40.594 39.000 0.084 0.000 1.275 39 F HN 0.281 nan 8.300 nan 0.000 0.488 40 T N 2.748 117.469 114.554 0.278 0.000 2.932 40 T HA 0.112 4.462 4.350 -0.000 0.000 0.312 40 T C -1.554 173.182 174.700 0.060 0.000 1.071 40 T CA -1.078 61.082 62.100 0.100 0.000 1.128 40 T CB 0.560 69.453 68.868 0.041 0.000 0.984 40 T HN 0.392 nan 8.240 nan 0.000 0.549 41 P HA 0.146 nan 4.420 nan 0.000 0.253 41 P C 0.494 177.540 177.300 -0.424 0.000 1.281 41 P CA 0.307 63.208 63.100 -0.332 0.000 0.792 41 P CB -0.225 31.189 31.700 -0.476 0.000 1.193 42 F N 0.430 120.415 119.950 0.058 0.000 2.811 42 F HA 0.035 4.562 4.527 -0.000 0.000 0.301 42 F C 1.799 177.643 175.800 0.073 0.000 1.151 42 F CA 0.222 58.256 58.000 0.056 0.000 1.412 42 F CB -1.038 37.983 39.000 0.034 0.000 1.113 42 F HN -0.089 nan 8.300 nan 0.000 0.579 43 T N -3.464 111.201 114.554 0.186 0.000 2.788 43 T HA 0.102 4.452 4.350 -0.000 0.000 0.280 43 T C 1.439 176.248 174.700 0.181 0.000 0.984 43 T CA -0.215 62.007 62.100 0.204 0.000 0.972 43 T CB 1.139 70.104 68.868 0.163 0.000 1.039 43 T HN 0.010 nan 8.240 nan 0.000 0.530 44 T N 0.734 115.422 114.554 0.223 0.000 2.904 44 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 44 T C 2.168 176.893 174.700 0.042 0.000 1.059 44 T CA 1.544 63.717 62.100 0.122 0.000 1.137 44 T CB -0.785 68.143 68.868 0.100 0.000 0.879 44 T HN 0.780 nan 8.240 nan 0.000 0.467 45 T N 2.318 116.909 114.554 0.061 0.000 2.737 45 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 45 T C 1.593 176.283 174.700 -0.017 0.000 1.040 45 T CA 1.212 63.325 62.100 0.021 0.000 1.142 45 T CB -0.428 68.467 68.868 0.044 0.000 0.861 45 T HN 0.417 nan 8.240 nan 0.000 0.456 46 D N 0.563 120.948 120.400 -0.024 0.000 2.309 46 D HA -0.034 4.606 4.640 -0.000 0.000 0.212 46 D C 1.859 178.063 176.300 -0.160 0.000 0.968 46 D CA 0.598 54.543 54.000 -0.091 0.000 0.882 46 D CB 0.026 40.758 40.800 -0.114 0.000 0.918 46 D HN 0.272 nan 8.370 nan 0.000 0.503 47 V N 1.008 120.847 119.914 -0.126 0.000 3.354 47 V HA 0.079 4.199 4.120 -0.000 0.000 0.258 47 V C 1.154 177.177 176.094 -0.118 0.000 1.159 47 V CA 0.125 62.333 62.300 -0.153 0.000 1.125 47 V CB -0.218 31.551 31.823 -0.091 0.000 0.774 47 V HN 0.093 nan 8.190 nan 0.000 0.464 48 A N 0.410 123.171 122.820 -0.098 0.000 2.561 48 A HA 0.373 4.692 4.320 -0.000 0.000 0.234 48 A C 1.755 179.275 177.584 -0.106 0.000 1.055 48 A CA 0.630 52.608 52.037 -0.098 0.000 0.756 48 A CB 0.177 19.124 19.000 -0.089 0.000 0.986 48 A HN 0.576 nan 8.150 nan 0.000 0.505 49 A N 1.881 124.630 122.820 -0.118 0.000 2.131 49 A HA 0.294 4.614 4.320 -0.000 0.000 0.220 49 A C 2.131 179.634 177.584 -0.136 0.000 1.158 49 A CA 1.811 53.778 52.037 -0.118 0.000 0.665 49 A CB -0.935 17.928 19.000 -0.229 0.000 0.795 49 A HN 2.764 nan 8.150 nan 0.000 0.460 50 G N -2.600 106.115 108.800 -0.142 0.000 2.176 50 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.253 50 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.253 50 G C 0.117 174.936 174.900 -0.135 0.000 0.979 50 G CA 0.355 45.380 45.100 -0.125 0.000 0.641 50 G HN 0.916 nan 8.290 nan 0.000 0.530 51 L N 0.026 121.133 121.223 -0.193 0.000 2.395 51 L HA 0.730 5.070 4.340 -0.000 0.000 0.269 51 L C 0.196 176.990 176.870 -0.126 0.000 1.133 51 L CA -1.282 53.435 54.840 -0.206 0.000 0.812 51 L CB 0.679 42.507 42.059 -0.384 0.000 1.125 51 L HN 0.223 nan 8.230 nan 0.000 0.452 52 W N 6.446 127.615 121.300 -0.217 0.000 2.342 52 W HA 0.524 5.184 4.660 -0.000 0.000 0.310 52 W C -0.674 175.689 176.519 -0.260 0.000 1.128 52 W CA -0.166 57.094 57.345 -0.142 0.000 1.322 52 W CB 0.241 29.696 29.460 -0.009 0.000 1.251 52 W HN 0.619 nan 8.180 nan 0.000 0.439 53 Q N 7.459 126.872 119.800 -0.644 0.000 2.507 53 Q HA 0.254 4.594 4.340 -0.000 0.000 0.242 53 Q C -2.728 172.784 176.000 -0.814 0.000 0.911 53 Q CA -1.383 53.940 55.803 -0.800 0.000 1.019 53 Q CB 2.046 30.504 28.738 -0.467 0.000 1.523 53 Q HN 0.177 nan 8.270 nan 0.000 0.459 54 P HA 0.199 nan 4.420 nan 0.000 0.289 54 P C -1.051 176.165 177.300 -0.140 0.000 1.299 54 P CA -0.278 62.389 63.100 -0.723 0.000 0.766 54 P CB 0.387 31.579 31.700 -0.848 0.000 1.226 55 Y N -0.915 119.421 120.300 0.060 0.000 2.296 55 Y HA 0.070 4.620 4.550 -0.000 0.000 0.343 55 Y C 2.296 178.488 175.900 0.486 0.000 1.292 55 Y CA -0.150 58.096 58.100 0.244 0.000 1.490 55 Y CB -1.020 37.546 38.460 0.177 0.000 1.359 55 Y HN 0.382 nan 8.280 nan 0.000 0.599 56 T N -3.051 111.862 114.554 0.599 0.000 2.904 56 T HA -0.014 4.336 4.350 -0.000 0.000 0.267 56 T C 0.633 175.558 174.700 0.376 0.000 1.059 56 T CA 0.591 63.011 62.100 0.534 0.000 1.137 56 T CB -0.628 68.497 68.868 0.428 0.000 0.879 56 T HN 0.490 nan 8.240 nan 0.000 0.467 57 S N 0.927 116.822 115.700 0.326 0.000 2.584 57 S HA 0.337 4.807 4.470 -0.000 0.000 0.273 57 S C -0.256 174.491 174.600 0.245 0.000 1.311 57 S CA -0.954 57.378 58.200 0.220 0.000 1.034 57 S CB 1.262 64.539 63.200 0.129 0.000 0.939 57 S HN 0.529 nan 8.310 nan 0.000 0.513 58 E N 2.928 123.179 120.200 0.086 0.000 2.366 58 E HA 0.188 4.538 4.350 -0.000 0.000 0.266 58 E C -1.703 174.790 176.600 -0.179 0.000 1.015 58 E CA -1.711 54.600 56.400 -0.148 0.000 0.906 58 E CB 0.252 29.864 29.700 -0.147 0.000 0.979 58 E HN 0.529 nan 8.360 nan 0.000 0.443 59 P HA -0.045 nan 4.420 nan 0.000 0.269 59 P C -0.093 177.123 177.300 -0.140 0.000 1.211 59 P CA -0.023 62.946 63.100 -0.217 0.000 0.781 59 P CB 1.126 32.625 31.700 -0.335 0.000 0.877 60 S N -0.085 115.574 115.700 -0.068 0.000 2.335 60 S HA -0.067 4.403 4.470 -0.000 0.000 0.217 60 S C 1.074 175.624 174.600 -0.083 0.000 1.032 60 S CA 0.713 58.883 58.200 -0.049 0.000 0.985 60 S CB -0.496 62.705 63.200 0.001 0.000 0.896 60 S HN 0.671 nan 8.310 nan 0.000 0.445 61 N N 1.603 120.246 118.700 -0.095 0.000 2.472 61 N HA 0.211 4.951 4.740 -0.000 0.000 0.277 61 N C -2.554 172.822 175.510 -0.223 0.000 1.081 61 N CA -1.950 51.015 53.050 -0.142 0.000 0.973 61 N CB 1.543 39.950 38.487 -0.134 0.000 1.105 61 N HN -0.118 nan 8.380 nan 0.000 0.470 62 P HA 0.035 nan 4.420 nan 0.000 0.225 62 P C 0.717 177.814 177.300 -0.339 0.000 1.156 62 P CA 0.977 63.925 63.100 -0.254 0.000 0.787 62 P CB 0.379 31.965 31.700 -0.189 0.000 0.802 63 Q N -0.270 119.247 119.800 -0.471 0.000 2.291 63 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 63 Q C 1.783 177.138 176.000 -1.075 0.000 0.976 63 Q CA 1.005 56.329 55.803 -0.797 0.000 0.875 63 Q CB -0.373 27.744 28.738 -1.035 0.000 0.927 63 Q HN 0.462 nan 8.270 nan 0.000 0.450 64 E N 0.690 120.471 120.200 -0.698 0.000 2.110 64 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 64 E C 1.993 178.531 176.600 -0.105 0.000 0.988 64 E CA 0.965 57.187 56.400 -0.297 0.000 0.804 64 E CB -0.134 29.506 29.700 -0.101 0.000 0.745 64 E HN 0.371 nan 8.360 nan 0.000 0.458 65 A N 1.956 124.690 122.820 -0.143 0.000 1.902 65 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 65 A C 1.841 179.492 177.584 0.111 0.000 1.181 65 A CA 1.495 53.586 52.037 0.091 0.000 0.623 65 A CB -0.428 18.574 19.000 0.004 0.000 0.818 65 A HN 0.150 nan 8.150 nan 0.000 0.443 66 N N -0.630 118.031 118.700 -0.064 0.000 2.120 66 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 66 N C 1.449 177.085 175.510 0.209 0.000 1.024 66 N CA 1.419 54.475 53.050 0.010 0.000 0.852 66 N CB -0.498 37.918 38.487 -0.119 0.000 1.003 66 N HN 0.713 nan 8.380 nan 0.000 0.424 67 W N 1.997 123.377 121.300 0.134 0.000 2.363 67 W HA 0.063 4.723 4.660 -0.000 0.000 0.296 67 W C 1.907 178.555 176.519 0.215 0.000 1.212 67 W CA 0.222 57.655 57.345 0.147 0.000 1.260 67 W CB -1.206 28.331 29.460 0.129 0.000 1.131 67 W HN 0.128 nan 8.180 nan 0.000 0.530 68 N N 0.157 119.131 118.700 0.456 0.000 2.106 68 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 68 N C 1.730 177.608 175.510 0.614 0.000 1.029 68 N CA 1.534 54.864 53.050 0.466 0.000 0.848 68 N CB -0.901 37.765 38.487 0.297 0.000 1.007 68 N HN 0.316 nan 8.380 nan 0.000 0.423 69 Q N 0.848 120.915 119.800 0.446 0.000 2.084 69 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 69 Q C 1.767 177.978 176.000 0.351 0.000 0.978 69 Q CA 1.363 57.379 55.803 0.355 0.000 0.844 69 Q CB 0.050 28.930 28.738 0.237 0.000 0.898 69 Q HN 0.454 nan 8.270 nan 0.000 0.426 70 Q N -0.818 119.196 119.800 0.356 0.000 2.170 70 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 70 Q C 1.989 178.242 176.000 0.422 0.000 0.976 70 Q CA 1.703 57.721 55.803 0.358 0.000 0.858 70 Q CB 0.019 28.968 28.738 0.352 0.000 0.907 70 Q HN 0.375 nan 8.270 nan 0.000 0.433 71 T N 0.724 115.552 114.554 0.456 0.000 2.737 71 T HA -0.133 4.216 4.350 -0.000 0.000 0.265 71 T C 1.344 176.256 174.700 0.354 0.000 1.038 71 T CA 0.950 63.317 62.100 0.444 0.000 1.144 71 T CB -0.347 68.800 68.868 0.465 0.000 0.866 71 T HN 0.246 nan 8.240 nan 0.000 0.434 72 F N 2.789 122.812 119.950 0.120 0.000 2.134 72 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 72 F C 2.098 177.783 175.800 -0.192 0.000 1.097 72 F CA 1.107 58.892 58.000 -0.359 0.000 1.264 72 F CB -0.256 38.279 39.000 -0.776 0.000 1.001 72 F HN 0.067 nan 8.300 nan 0.000 0.479 73 N N -0.642 118.156 118.700 0.163 0.000 2.188 73 N HA -0.231 4.509 4.740 -0.000 0.000 0.184 73 N C 1.736 177.241 175.510 -0.008 0.000 1.018 73 N CA 1.439 54.533 53.050 0.073 0.000 0.858 73 N CB -1.005 37.569 38.487 0.145 0.000 0.989 73 N HN 0.484 nan 8.380 nan 0.000 0.426 74 Y N 1.792 122.054 120.300 -0.062 0.000 2.181 74 Y HA -0.064 4.486 4.550 -0.000 0.000 0.288 74 Y C 2.081 177.880 175.900 -0.169 0.000 1.146 74 Y CA 1.285 59.292 58.100 -0.154 0.000 1.164 74 Y CB -0.420 37.857 38.460 -0.304 0.000 0.982 74 Y HN -0.057 nan 8.280 nan 0.000 0.515 75 L N -0.431 120.601 121.223 -0.319 0.000 2.005 75 L HA -0.235 4.105 4.340 -0.000 0.000 0.207 75 L C 2.569 179.175 176.870 -0.440 0.000 1.072 75 L CA 1.310 55.882 54.840 -0.447 0.000 0.744 75 L CB -0.805 40.999 42.059 -0.424 0.000 0.895 75 L HN 0.277 nan 8.230 nan 0.000 0.433 76 L N 0.120 121.022 121.223 -0.536 0.000 2.129 76 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 76 L C 2.871 179.550 176.870 -0.318 0.000 1.087 76 L CA 1.601 56.176 54.840 -0.441 0.000 0.757 76 L CB -0.503 41.330 42.059 -0.376 0.000 0.896 76 L HN 0.465 nan 8.230 nan 0.000 0.434 77 S N -1.661 113.834 115.700 -0.342 0.000 2.440 77 S HA -0.237 4.233 4.470 -0.000 0.000 0.238 77 S C 1.505 175.809 174.600 -0.494 0.000 1.010 77 S CA 1.286 59.255 58.200 -0.384 0.000 0.972 77 S CB -0.581 62.365 63.200 -0.424 0.000 0.774 77 S HN 0.559 nan 8.310 nan 0.000 0.501 78 H N 0.272 119.116 119.070 -0.376 0.000 2.544 78 H HA 0.377 4.933 4.556 -0.000 0.000 0.269 78 H C 0.178 175.344 175.328 -0.269 0.000 0.970 78 H CA -0.030 55.814 56.048 -0.338 0.000 1.219 78 H CB 0.055 29.550 29.762 -0.445 0.000 1.421 78 H HN 0.322 nan 8.280 nan 0.000 0.555 79 I N 1.443 121.912 120.570 -0.168 0.000 2.581 79 I HA 0.073 4.243 4.170 -0.000 0.000 0.285 79 I C 1.380 177.424 176.117 -0.123 0.000 1.129 79 I CA 1.057 62.265 61.300 -0.153 0.000 1.397 79 I CB 0.043 37.941 38.000 -0.170 0.000 1.399 79 I HN 0.624 nan 8.210 nan 0.000 0.537 80 G N 4.725 113.466 108.800 -0.097 0.000 2.624 80 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.190 80 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.190 80 G C 0.275 175.136 174.900 -0.065 0.000 1.008 80 G CA 0.098 45.151 45.100 -0.078 0.000 0.731 80 G HN 0.708 nan 8.290 nan 0.000 0.478 81 S N 0.885 116.544 115.700 -0.067 0.000 2.632 81 S HA 0.664 5.134 4.470 -0.000 0.000 0.267 81 S C -0.960 173.615 174.600 -0.042 0.000 1.276 81 S CA -0.396 57.779 58.200 -0.043 0.000 0.998 81 S CB 2.216 65.404 63.200 -0.020 0.000 0.953 81 S HN 0.005 nan 8.310 nan 0.000 0.547 82 P HA 0.089 nan 4.420 nan 0.000 0.229 82 P C 0.443 177.727 177.300 -0.026 0.000 1.160 82 P CA 0.673 63.760 63.100 -0.022 0.000 0.777 82 P CB -0.079 31.618 31.700 -0.005 0.000 0.814 83 N N -0.385 118.299 118.700 -0.027 0.000 2.373 83 N HA 0.060 4.799 4.740 -0.000 0.000 0.181 83 N C 1.634 177.053 175.510 -0.151 0.000 1.082 83 N CA 0.585 53.608 53.050 -0.046 0.000 0.885 83 N CB -0.292 38.213 38.487 0.030 0.000 0.977 83 N HN 0.010 nan 8.380 nan 0.000 0.462 84 A N 1.453 124.176 122.820 -0.161 0.000 1.903 84 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 84 A C 2.318 179.764 177.584 -0.231 0.000 1.191 84 A CA 2.220 54.118 52.037 -0.231 0.000 0.638 84 A CB -0.745 18.151 19.000 -0.174 0.000 0.823 84 A HN 0.313 nan 8.150 nan 0.000 0.451 85 A N -0.593 122.136 122.820 -0.152 0.000 2.014 85 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 85 A C 1.797 179.307 177.584 -0.124 0.000 1.163 85 A CA 1.396 53.355 52.037 -0.129 0.000 0.652 85 A CB -0.475 18.475 19.000 -0.084 0.000 0.808 85 A HN 0.561 nan 8.150 nan 0.000 0.449 86 N N -0.161 118.470 118.700 -0.116 0.000 2.396 86 N HA -0.027 4.713 4.740 -0.000 0.000 0.180 86 N C 1.391 176.819 175.510 -0.136 0.000 1.028 86 N CA 1.140 54.153 53.050 -0.062 0.000 0.893 86 N CB -0.303 38.197 38.487 0.022 0.000 0.967 86 N HN 0.560 nan 8.380 nan 0.000 0.440 87 M N -1.029 118.337 119.600 -0.391 0.000 2.561 87 M HA 0.175 4.655 4.480 -0.000 0.000 0.238 87 M C 0.880 177.005 176.300 -0.293 0.000 1.131 87 M CA 0.360 55.274 55.300 -0.644 0.000 1.046 87 M CB 0.460 32.419 32.600 -1.069 0.000 1.532 87 M HN 0.177 nan 8.290 nan 0.000 0.497 88 G N 1.369 110.036 108.800 -0.221 0.000 2.159 88 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.227 88 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.227 88 G C -0.108 174.657 174.900 -0.225 0.000 0.986 88 G CA -0.473 44.526 45.100 -0.169 0.000 0.651 88 G HN 0.360 nan 8.290 nan 0.000 0.523 89 L N 1.306 122.362 121.223 -0.279 0.000 2.343 89 L HA 0.825 5.165 4.340 -0.000 0.000 0.275 89 L C 0.620 177.375 176.870 -0.192 0.000 1.056 89 L CA 0.132 54.813 54.840 -0.266 0.000 0.804 89 L CB 1.997 43.855 42.059 -0.335 0.000 1.203 89 L HN 0.502 nan 8.230 nan 0.000 0.440 90 T N 0.185 114.641 114.554 -0.164 0.000 3.128 90 T HA 0.331 4.680 4.350 -0.000 0.000 0.363 90 T C -3.009 171.632 174.700 -0.098 0.000 1.610 90 T CA -1.326 60.703 62.100 -0.118 0.000 1.126 90 T CB 1.603 70.424 68.868 -0.080 0.000 1.416 90 T HN 0.119 nan 8.240 nan 0.000 0.480 91 P HA 0.607 nan 4.420 nan 0.000 0.274 91 P C -0.886 176.419 177.300 0.007 0.000 1.231 91 P CA -0.516 62.558 63.100 -0.043 0.000 0.790 91 P CB 0.778 32.456 31.700 -0.036 0.000 0.951 92 V N -0.125 119.825 119.914 0.061 0.000 3.048 92 V HA 0.476 4.596 4.120 -0.000 0.000 0.303 92 V C -0.446 175.720 176.094 0.119 0.000 1.214 92 V CA -0.676 61.684 62.300 0.101 0.000 0.984 92 V CB 2.045 33.994 31.823 0.210 0.000 1.054 92 V HN 0.387 nan 8.190 nan 0.000 0.430 93 S N 0.640 116.309 115.700 -0.051 0.000 2.621 93 S HA 1.010 5.480 4.470 -0.000 0.000 0.302 93 S C 0.208 174.212 174.600 -0.993 0.000 1.093 93 S CA 0.006 57.981 58.200 -0.374 0.000 1.017 93 S CB 1.938 65.006 63.200 -0.220 0.000 1.077 93 S HN 1.582 nan 8.310 nan 0.000 0.517 94 G N 0.404 108.099 108.800 -1.842 0.000 2.441 94 G HA2 0.515 4.475 3.960 -0.000 0.000 0.294 94 G HA3 0.515 4.475 3.960 -0.000 0.000 0.294 94 G C -2.448 171.358 174.900 -1.823 0.000 1.393 94 G CA -0.716 43.002 45.100 -2.303 0.000 0.796 94 G HN 0.487 nan 8.290 nan 0.000 0.494 95 Y N 0.179 120.035 120.300 -0.739 0.000 2.420 95 Y HA 0.578 5.128 4.550 -0.000 0.000 0.334 95 Y C 0.437 176.302 175.900 -0.059 0.000 1.094 95 Y CA -1.049 56.896 58.100 -0.259 0.000 1.126 95 Y CB 1.987 40.259 38.460 -0.313 0.000 1.217 95 Y HN 0.249 nan 8.280 nan 0.000 0.462 96 N N 3.515 122.316 118.700 0.167 0.000 2.479 96 N HA 0.415 5.155 4.740 -0.000 0.000 0.261 96 N C -1.462 173.866 175.510 -0.302 0.000 0.979 96 N CA -0.311 52.767 53.050 0.048 0.000 0.930 96 N CB 1.338 40.002 38.487 0.295 0.000 1.172 96 N HN 0.541 nan 8.380 nan 0.000 0.499 97 L N 2.612 123.527 121.223 -0.512 0.000 2.334 97 L HA 0.643 4.983 4.340 -0.000 0.000 0.275 97 L C -0.675 175.858 176.870 -0.561 0.000 1.036 97 L CA -0.642 53.878 54.840 -0.533 0.000 0.807 97 L CB 0.812 42.330 42.059 -0.901 0.000 1.231 97 L HN 0.295 nan 8.230 nan 0.000 0.438 98 F N -0.219 119.793 119.950 0.104 0.000 2.643 98 F HA 0.459 4.986 4.527 -0.000 0.000 0.314 98 F C 0.826 176.814 175.800 0.314 0.000 1.096 98 F CA -0.863 57.272 58.000 0.224 0.000 0.953 98 F CB 1.786 40.839 39.000 0.088 0.000 1.345 98 F HN 0.240 nan 8.300 nan 0.000 0.468 99 R N 0.145 120.900 120.500 0.426 0.000 2.310 99 R HA 0.110 4.450 4.340 -0.000 0.000 0.202 99 R C -0.517 175.872 176.300 0.148 0.000 0.933 99 R CA 0.460 56.679 56.100 0.199 0.000 1.054 99 R CB 0.103 30.445 30.300 0.070 0.000 0.985 99 R HN 0.780 nan 8.270 nan 0.000 0.489 100 E N -1.685 118.615 120.200 0.166 0.000 2.409 100 E HA 0.430 4.780 4.350 -0.000 0.000 0.280 100 E C -1.577 174.910 176.600 -0.188 0.000 1.079 100 E CA -1.025 55.384 56.400 0.015 0.000 0.840 100 E CB 0.643 30.330 29.700 -0.021 0.000 1.309 100 E HN -0.061 nan 8.360 nan 0.000 0.447 101 A N 0.766 123.346 122.820 -0.400 0.000 2.520 101 A HA 0.483 4.803 4.320 -0.000 0.000 0.235 101 A C -0.208 176.935 177.584 -0.735 0.000 1.065 101 A CA 0.021 51.457 52.037 -1.002 0.000 0.764 101 A CB 0.406 18.987 19.000 -0.698 0.000 1.002 101 A HN 0.408 nan 8.150 nan 0.000 0.502 102 V N 3.231 122.604 119.914 -0.902 0.000 3.048 102 V HA 0.453 4.573 4.120 -0.000 0.000 0.303 102 V C -2.400 173.601 176.094 -0.154 0.000 1.214 102 V CA -1.090 60.936 62.300 -0.457 0.000 0.984 102 V CB 2.365 33.759 31.823 -0.715 0.000 1.054 102 V HN 0.938 nan 8.190 nan 0.000 0.430 103 P HA 0.254 nan 4.420 nan 0.000 0.272 103 P C -0.976 176.363 177.300 0.063 0.000 1.223 103 P CA -0.293 62.809 63.100 0.005 0.000 0.784 103 P CB 0.456 32.132 31.700 -0.040 0.000 0.923 104 D N 2.563 122.928 120.400 -0.057 0.000 2.443 104 D HA 0.127 4.767 4.640 -0.000 0.000 0.239 104 D C -1.895 174.076 176.300 -0.549 0.000 1.136 104 D CA -0.586 53.179 54.000 -0.391 0.000 0.879 104 D CB -0.709 39.834 40.800 -0.429 0.000 1.195 104 D HN 0.278 nan 8.370 nan 0.000 0.443 105 P HA 0.009 nan 4.420 nan 0.000 0.272 105 P C 0.472 177.230 177.300 -0.905 0.000 1.223 105 P CA -0.288 62.176 63.100 -1.059 0.000 0.784 105 P CB 0.155 30.519 31.700 -2.227 0.000 0.923 106 Y N 0.440 120.406 120.300 -0.556 0.000 2.483 106 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 106 Y C 1.409 177.155 175.900 -0.256 0.000 1.143 106 Y CA 0.334 58.247 58.100 -0.312 0.000 1.289 106 Y CB -1.086 37.308 38.460 -0.110 0.000 0.983 106 Y HN 0.446 nan 8.280 nan 0.000 0.556 107 W N 2.986 123.863 121.300 -0.704 0.000 3.290 107 W HA 0.225 4.885 4.660 -0.000 0.000 0.287 107 W C 1.244 177.493 176.519 -0.451 0.000 1.288 107 W CA 0.162 57.182 57.345 -0.542 0.000 1.725 107 W CB -0.464 28.661 29.460 -0.559 0.000 1.103 107 W HN 0.237 nan 8.180 nan 0.000 0.670 108 K N 1.235 121.156 120.400 -0.798 0.000 2.144 108 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 108 K C 0.960 177.325 176.600 -0.392 0.000 1.047 108 K CA 2.293 57.979 56.287 -1.001 0.000 0.927 108 K CB -0.607 31.005 32.500 -1.480 0.000 0.716 108 K HN -0.071 nan 8.250 nan 0.000 0.454 109 D N 0.097 120.338 120.400 -0.265 0.000 2.349 109 D HA 0.062 4.702 4.640 -0.000 0.000 0.215 109 D C 1.703 177.928 176.300 -0.127 0.000 1.016 109 D CA 0.702 54.618 54.000 -0.141 0.000 0.870 109 D CB 0.120 40.856 40.800 -0.108 0.000 0.917 109 D HN 0.406 nan 8.370 nan 0.000 0.524 110 M N 0.385 119.897 119.600 -0.146 0.000 2.325 110 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 110 M C 1.320 177.190 176.300 -0.717 0.000 1.094 110 M CA 0.417 55.526 55.300 -0.319 0.000 1.161 110 M CB 0.069 32.546 32.600 -0.204 0.000 1.358 110 M HN -0.182 nan 8.290 nan 0.000 0.446 111 V N 0.215 119.834 119.914 -0.490 0.000 3.385 111 V HA 0.307 4.427 4.120 -0.000 0.000 0.301 111 V C 0.017 176.025 176.094 -0.145 0.000 1.082 111 V CA -1.014 60.998 62.300 -0.481 0.000 1.085 111 V CB 0.383 32.198 31.823 -0.014 0.000 1.152 111 V HN 0.193 nan 8.190 nan 0.000 0.465 112 L N 1.644 122.879 121.223 0.020 0.000 2.307 112 L HA 0.656 4.996 4.340 -0.000 0.000 0.282 112 L C 1.326 178.280 176.870 0.140 0.000 1.051 112 L CA 0.054 54.950 54.840 0.092 0.000 0.804 112 L CB 1.018 43.154 42.059 0.128 0.000 1.197 112 L HN 1.184 nan 8.230 nan 0.000 0.431 113 G N 2.355 111.236 108.800 0.136 0.000 2.225 113 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.267 113 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.267 113 G C 0.026 175.052 174.900 0.210 0.000 1.024 113 G CA -0.008 45.191 45.100 0.164 0.000 0.784 113 G HN 0.507 nan 8.290 nan 0.000 0.507 114 F N 1.476 121.469 119.950 0.071 0.000 2.602 114 F HA 0.496 5.023 4.527 -0.000 0.000 0.367 114 F C 1.009 176.842 175.800 0.056 0.000 1.126 114 F CA 0.732 58.766 58.000 0.057 0.000 1.321 114 F CB 0.502 39.465 39.000 -0.062 0.000 1.094 114 F HN 0.693 nan 8.300 nan 0.000 0.594 115 R N 3.625 123.704 120.500 -0.701 0.000 2.753 115 R HA 0.383 4.723 4.340 -0.000 0.000 0.272 115 R C -1.992 174.070 176.300 -0.397 0.000 1.034 115 R CA -1.306 54.589 56.100 -0.343 0.000 0.869 115 R CB 0.883 31.132 30.300 -0.085 0.000 1.264 115 R HN 0.519 nan 8.270 nan 0.000 0.481 116 K N 1.796 122.105 120.400 -0.151 0.000 2.218 116 K HA 0.331 4.651 4.320 -0.000 0.000 0.276 116 K C -0.057 176.525 176.600 -0.030 0.000 1.022 116 K CA -0.620 55.630 56.287 -0.061 0.000 0.946 116 K CB 0.910 33.398 32.500 -0.020 0.000 1.000 116 K HN 0.316 nan 8.250 nan 0.000 0.468 117 L N 2.055 123.276 121.223 -0.004 0.000 2.467 117 L HA 0.058 4.398 4.340 -0.000 0.000 0.270 117 L C 1.126 178.014 176.870 0.030 0.000 1.205 117 L CA -0.052 54.824 54.840 0.061 0.000 0.828 117 L CB 0.242 42.384 42.059 0.138 0.000 1.101 117 L HN 0.804 nan 8.230 nan 0.000 0.479 118 T N -1.555 113.024 114.554 0.041 0.000 2.897 118 T HA 0.334 4.684 4.350 -0.000 0.000 0.278 118 T C -2.022 172.709 174.700 0.050 0.000 0.981 118 T CA -1.850 60.270 62.100 0.032 0.000 0.973 118 T CB 1.604 70.479 68.868 0.012 0.000 1.092 118 T HN 0.310 nan 8.240 nan 0.000 0.543 119 P HA 0.020 nan 4.420 nan 0.000 0.217 119 P C 1.439 178.758 177.300 0.031 0.000 1.150 119 P CA 0.894 64.022 63.100 0.046 0.000 0.832 119 P CB 0.047 31.769 31.700 0.037 0.000 0.787 120 R N -0.110 120.399 120.500 0.013 0.000 2.115 120 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 120 R C 2.135 178.426 176.300 -0.016 0.000 1.111 120 R CA 1.089 57.184 56.100 -0.008 0.000 0.976 120 R CB -0.631 29.660 30.300 -0.016 0.000 0.870 120 R HN 0.359 nan 8.270 nan 0.000 0.445 121 E N 1.034 121.246 120.200 0.021 0.000 2.047 121 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 121 E C 1.991 178.634 176.600 0.072 0.000 0.987 121 E CA 0.965 57.394 56.400 0.049 0.000 0.799 121 E CB -0.103 29.682 29.700 0.142 0.000 0.752 121 E HN 0.264 nan 8.360 nan 0.000 0.449 122 L N 1.433 122.736 121.223 0.134 0.000 2.187 122 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 122 L C 1.583 178.514 176.870 0.102 0.000 1.100 122 L CA 0.671 55.635 54.840 0.206 0.000 0.765 122 L CB -0.363 41.800 42.059 0.174 0.000 0.904 122 L HN 0.066 nan 8.230 nan 0.000 0.437 123 D N -0.182 120.221 120.400 0.004 0.000 2.350 123 D HA -0.136 4.504 4.640 -0.000 0.000 0.216 123 D C 2.077 178.285 176.300 -0.153 0.000 0.968 123 D CA 1.062 55.037 54.000 -0.042 0.000 0.894 123 D CB -0.015 40.759 40.800 -0.044 0.000 0.909 123 D HN 0.413 nan 8.370 nan 0.000 0.520 124 M N -0.813 118.579 119.600 -0.346 0.000 2.595 124 M HA 0.045 4.525 4.480 -0.000 0.000 0.248 124 M C -0.294 175.500 176.300 -0.843 0.000 1.119 124 M CA 0.575 55.471 55.300 -0.672 0.000 1.079 124 M CB 0.309 32.277 32.600 -1.053 0.000 1.472 124 M HN -0.163 nan 8.290 nan 0.000 0.501 125 F N -1.102 118.832 119.950 -0.027 0.000 2.931 125 F HA 0.346 4.873 4.527 -0.000 0.000 0.375 125 F C -2.089 173.780 175.800 0.114 0.000 1.243 125 F CA -2.341 55.684 58.000 0.041 0.000 1.206 125 F CB 0.150 39.163 39.000 0.022 0.000 1.643 125 F HN -0.169 nan 8.300 nan 0.000 0.593 126 P HA -0.163 nan 4.420 nan 0.000 0.217 126 P C 0.943 178.287 177.300 0.074 0.000 1.148 126 P CA 1.516 64.680 63.100 0.107 0.000 0.828 126 P CB 0.359 32.087 31.700 0.047 0.000 0.783 127 D N -2.442 117.994 120.400 0.060 0.000 2.347 127 D HA -0.059 4.581 4.640 -0.000 0.000 0.215 127 D C 0.469 176.448 176.300 -0.536 0.000 0.976 127 D CA 0.827 54.680 54.000 -0.245 0.000 0.884 127 D CB -0.174 40.429 40.800 -0.328 0.000 0.915 127 D HN 0.268 nan 8.370 nan 0.000 0.526 128 Y N -0.145 120.208 120.300 0.087 0.000 2.432 128 Y HA 0.405 4.955 4.550 -0.000 0.000 0.322 128 Y C 1.684 177.652 175.900 0.114 0.000 1.246 128 Y CA -0.611 57.543 58.100 0.089 0.000 1.268 128 Y CB 1.083 39.570 38.460 0.045 0.000 1.276 128 Y HN -0.372 nan 8.280 nan 0.000 0.499 129 R N -0.387 120.283 120.500 0.283 0.000 2.555 129 R HA 0.164 4.504 4.340 -0.000 0.000 0.312 129 R C -1.361 175.121 176.300 0.304 0.000 0.938 129 R CA -0.173 56.065 56.100 0.229 0.000 1.112 129 R CB 0.907 31.306 30.300 0.165 0.000 1.535 129 R HN 0.652 nan 8.270 nan 0.000 0.525 130 Y N -0.339 120.073 120.300 0.185 0.000 2.581 130 Y HA 0.620 5.170 4.550 -0.000 0.000 0.337 130 Y C -0.766 175.246 175.900 0.187 0.000 1.108 130 Y CA -0.541 57.647 58.100 0.147 0.000 1.033 130 Y CB 2.300 40.808 38.460 0.080 0.000 1.318 130 Y HN 0.041 nan 8.280 nan 0.000 0.459 131 G N 1.396 109.912 108.800 -0.473 0.000 2.430 131 G HA2 0.446 4.406 3.960 -0.000 0.000 0.300 131 G HA3 0.446 4.406 3.960 -0.000 0.000 0.300 131 G C -2.436 172.324 174.900 -0.234 0.000 1.330 131 G CA -0.839 44.115 45.100 -0.243 0.000 0.813 131 G HN 0.527 nan 8.290 nan 0.000 0.487 132 W N -1.380 119.942 121.300 0.037 0.000 3.040 132 W HA 0.827 5.487 4.660 -0.000 0.000 0.344 132 W C -1.378 175.127 176.519 -0.022 0.000 1.201 132 W CA -1.579 55.681 57.345 -0.141 0.000 1.119 132 W CB 1.618 30.997 29.460 -0.135 0.000 1.478 132 W HN 0.536 nan 8.180 nan 0.000 0.586 133 F N 2.095 121.997 119.950 -0.080 0.000 2.608 133 F HA 0.538 5.065 4.527 -0.000 0.000 0.309 133 F C -1.050 174.655 175.800 -0.158 0.000 1.103 133 F CA -0.668 57.226 58.000 -0.177 0.000 0.954 133 F CB 1.429 40.297 39.000 -0.221 0.000 1.267 133 F HN 0.507 nan 8.300 nan 0.000 0.444 134 N N 0.573 118.926 118.700 -0.579 0.000 3.322 134 N HA 0.484 5.224 4.740 -0.000 0.000 0.233 134 N C -1.853 173.519 175.510 -0.230 0.000 1.399 134 N CA -0.894 52.107 53.050 -0.082 0.000 0.894 134 N CB 1.840 40.483 38.487 0.260 0.000 1.440 134 N HN 0.565 nan 8.380 nan 0.000 0.503 135 T N -1.835 112.731 114.554 0.021 0.000 2.925 135 T HA 0.797 5.147 4.350 -0.000 0.000 0.285 135 T C -0.370 174.439 174.700 0.182 0.000 1.021 135 T CA -0.159 61.966 62.100 0.041 0.000 1.042 135 T CB 1.583 70.488 68.868 0.063 0.000 1.037 135 T HN 0.716 nan 8.240 nan 0.000 0.481 136 S N 1.571 117.407 115.700 0.228 0.000 3.341 136 S HA 0.803 5.273 4.470 -0.000 0.000 0.326 136 S C -1.827 172.851 174.600 0.130 0.000 1.178 136 S CA -0.876 57.484 58.200 0.266 0.000 1.002 136 S CB 0.475 63.828 63.200 0.256 0.000 1.385 136 S HN 0.796 nan 8.310 nan 0.000 0.710 137 L N 1.304 122.571 121.223 0.074 0.000 2.393 137 L HA 0.649 4.989 4.340 -0.000 0.000 0.260 137 L C -1.107 175.743 176.870 -0.034 0.000 1.002 137 L CA -0.696 54.106 54.840 -0.062 0.000 0.818 137 L CB 1.946 43.855 42.059 -0.250 0.000 1.369 137 L HN 0.565 nan 8.230 nan 0.000 0.412 138 I N 2.421 122.944 120.570 -0.078 0.000 2.437 138 I HA 0.389 4.559 4.170 -0.000 0.000 0.298 138 I C -1.084 174.948 176.117 -0.141 0.000 0.984 138 I CA -0.629 60.617 61.300 -0.090 0.000 1.214 138 I CB 2.068 40.022 38.000 -0.076 0.000 1.365 138 I HN 0.290 nan 8.210 nan 0.000 0.469 139 L N 6.523 127.659 121.223 -0.145 0.000 2.529 139 L HA 0.356 4.696 4.340 -0.000 0.000 0.260 139 L C -0.575 176.199 176.870 -0.159 0.000 0.997 139 L CA -0.156 54.550 54.840 -0.224 0.000 0.885 139 L CB 1.172 43.071 42.059 -0.266 0.000 1.185 139 L HN 0.477 nan 8.230 nan 0.000 0.442 140 E N 2.726 122.849 120.200 -0.127 0.000 2.299 140 E HA 0.190 4.540 4.350 -0.000 0.000 0.272 140 E C 0.938 177.523 176.600 -0.025 0.000 1.043 140 E CA 0.510 56.863 56.400 -0.079 0.000 0.895 140 E CB 1.174 30.832 29.700 -0.070 0.000 1.011 140 E HN 0.862 nan 8.360 nan 0.000 0.432 141 G N 4.079 112.863 108.800 -0.026 0.000 2.476 141 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 141 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 141 G C 1.546 176.465 174.900 0.033 0.000 1.164 141 G CA 0.367 45.481 45.100 0.023 0.000 0.768 141 G HN 0.365 nan 8.290 nan 0.000 0.560 142 R N 0.838 121.325 120.500 -0.022 0.000 2.073 142 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 142 R C 2.465 178.773 176.300 0.013 0.000 1.134 142 R CA 1.785 57.869 56.100 -0.027 0.000 0.952 142 R CB -0.648 29.605 30.300 -0.078 0.000 0.850 142 R HN 0.399 nan 8.270 nan 0.000 0.433 143 K N -0.911 119.502 120.400 0.022 0.000 2.057 143 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 143 K C 2.110 178.798 176.600 0.147 0.000 1.049 143 K CA 1.391 57.709 56.287 0.051 0.000 0.931 143 K CB -0.313 32.192 32.500 0.009 0.000 0.714 143 K HN 0.094 nan 8.250 nan 0.000 0.440 144 Y N 1.523 121.812 120.300 -0.019 0.000 2.224 144 Y HA -0.150 4.400 4.550 -0.000 0.000 0.289 144 Y C 1.649 177.622 175.900 0.123 0.000 1.146 144 Y CA 1.221 59.336 58.100 0.025 0.000 1.182 144 Y CB -0.218 38.206 38.460 -0.060 0.000 0.983 144 Y HN 0.007 nan 8.280 nan 0.000 0.524 145 L N -0.341 120.915 121.223 0.055 0.000 2.046 145 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 145 L C 2.421 179.278 176.870 -0.021 0.000 1.077 145 L CA 1.633 56.455 54.840 -0.030 0.000 0.747 145 L CB -0.621 41.447 42.059 0.014 0.000 0.896 145 L HN 0.272 nan 8.230 nan 0.000 0.432 146 Q N -1.251 118.560 119.800 0.019 0.000 2.119 146 Q HA -0.248 4.092 4.340 -0.000 0.000 0.201 146 Q C 2.005 178.014 176.000 0.014 0.000 0.972 146 Q CA 1.796 57.591 55.803 -0.014 0.000 0.847 146 Q CB -0.312 28.428 28.738 0.002 0.000 0.903 146 Q HN 0.569 nan 8.270 nan 0.000 0.433 147 W N 1.704 122.946 121.300 -0.098 0.000 2.355 147 W HA -0.136 4.524 4.660 -0.000 0.000 0.309 147 W C 1.657 178.102 176.519 -0.124 0.000 1.206 147 W CA 1.169 58.462 57.345 -0.086 0.000 1.284 147 W CB -0.208 29.238 29.460 -0.023 0.000 1.145 147 W HN -0.014 nan 8.180 nan 0.000 0.502 148 L N -0.076 121.132 121.223 -0.026 0.000 2.079 148 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 148 L C 2.413 179.147 176.870 -0.227 0.000 1.081 148 L CA 1.829 56.533 54.840 -0.226 0.000 0.752 148 L CB -1.337 40.626 42.059 -0.161 0.000 0.896 148 L HN -0.040 nan 8.230 nan 0.000 0.433 149 T N -0.657 113.787 114.554 -0.182 0.000 2.746 149 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 149 T C 1.725 176.248 174.700 -0.294 0.000 1.039 149 T CA 1.497 63.449 62.100 -0.248 0.000 1.142 149 T CB -0.158 68.484 68.868 -0.376 0.000 0.866 149 T HN 0.432 nan 8.240 nan 0.000 0.444 150 E N 0.476 120.488 120.200 -0.314 0.000 2.072 150 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 150 E C 2.599 178.997 176.600 -0.336 0.000 0.985 150 E CA 0.713 56.930 56.400 -0.305 0.000 0.801 150 E CB -0.069 29.456 29.700 -0.291 0.000 0.750 150 E HN 0.120 nan 8.360 nan 0.000 0.452 151 R N 0.837 121.040 120.500 -0.495 0.000 2.083 151 R HA -0.101 4.239 4.340 -0.000 0.000 0.237 151 R C 2.293 178.413 176.300 -0.300 0.000 1.137 151 R CA 1.069 56.884 56.100 -0.476 0.000 0.951 151 R CB -0.781 29.100 30.300 -0.699 0.000 0.851 151 R HN 0.193 nan 8.270 nan 0.000 0.434 152 L N -0.593 120.505 121.223 -0.208 0.000 2.017 152 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 152 L C 2.157 178.990 176.870 -0.063 0.000 1.073 152 L CA 1.724 56.498 54.840 -0.110 0.000 0.745 152 L CB -0.736 41.400 42.059 0.128 0.000 0.894 152 L HN 0.234 nan 8.230 nan 0.000 0.432 153 T N -0.250 114.298 114.554 -0.010 0.000 2.720 153 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 153 T C 1.654 176.300 174.700 -0.090 0.000 1.037 153 T CA 1.797 63.885 62.100 -0.020 0.000 1.144 153 T CB -0.244 68.549 68.868 -0.126 0.000 0.864 153 T HN 0.589 nan 8.240 nan 0.000 0.444 154 E N 1.050 121.166 120.200 -0.140 0.000 2.274 154 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 154 E C 1.897 178.414 176.600 -0.138 0.000 0.996 154 E CA 0.637 56.959 56.400 -0.130 0.000 0.840 154 E CB -0.169 29.449 29.700 -0.137 0.000 0.772 154 E HN 0.362 nan 8.360 nan 0.000 0.491 155 R N 0.223 120.598 120.500 -0.210 0.000 2.313 155 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 155 R C 0.951 177.141 176.300 -0.183 0.000 0.958 155 R CA 0.540 56.469 56.100 -0.286 0.000 1.047 155 R CB 0.355 30.260 30.300 -0.658 0.000 0.955 155 R HN 0.450 nan 8.270 nan 0.000 0.481 156 G N 0.759 109.493 108.800 -0.111 0.000 2.176 156 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 156 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 156 G C 0.297 175.175 174.900 -0.037 0.000 0.979 156 G CA 0.005 45.082 45.100 -0.039 0.000 0.641 156 G HN 0.150 nan 8.290 nan 0.000 0.530 157 V N 1.251 121.108 119.914 -0.095 0.000 2.740 157 V HA 0.315 4.435 4.120 -0.000 0.000 0.303 157 V C 0.861 176.877 176.094 -0.130 0.000 1.054 157 V CA 0.416 62.636 62.300 -0.134 0.000 1.106 157 V CB 1.265 32.941 31.823 -0.245 0.000 0.957 157 V HN 0.341 nan 8.190 nan 0.000 0.486 158 K N 3.962 124.257 120.400 -0.175 0.000 2.138 158 K HA 0.578 4.898 4.320 -0.000 0.000 0.263 158 K C -1.232 175.120 176.600 -0.413 0.000 0.965 158 K CA -0.361 55.816 56.287 -0.184 0.000 0.868 158 K CB 1.507 33.955 32.500 -0.087 0.000 1.083 158 K HN 0.386 nan 8.250 nan 0.000 0.443 159 F N 1.867 121.545 119.950 -0.453 0.000 2.458 159 F HA 0.518 5.045 4.527 -0.000 0.000 0.330 159 F C -0.312 175.132 175.800 -0.593 0.000 1.082 159 F CA -0.636 57.162 58.000 -0.336 0.000 0.995 159 F CB 0.893 39.657 39.000 -0.394 0.000 1.170 159 F HN 0.313 nan 8.300 nan 0.000 0.478 160 F N 2.457 122.703 119.950 0.493 0.000 2.588 160 F HA 0.394 4.921 4.527 -0.000 0.000 0.314 160 F C -0.961 175.115 175.800 0.460 0.000 1.134 160 F CA -0.910 57.315 58.000 0.376 0.000 0.961 160 F CB 1.575 40.736 39.000 0.268 0.000 1.239 160 F HN 0.144 nan 8.300 nan 0.000 0.448 161 L N 4.851 126.392 121.223 0.530 0.000 2.278 161 L HA 0.638 4.978 4.340 -0.000 0.000 0.287 161 L C -0.550 176.389 176.870 0.116 0.000 1.072 161 L CA 0.191 55.248 54.840 0.361 0.000 0.819 161 L CB -0.050 42.200 42.059 0.319 0.000 1.176 161 L HN 0.678 nan 8.230 nan 0.000 0.435 162 R N 3.611 124.107 120.500 -0.007 0.000 2.634 162 R HA 0.305 4.645 4.340 -0.000 0.000 0.263 162 R C -1.407 174.810 176.300 -0.137 0.000 1.060 162 R CA -0.987 55.041 56.100 -0.120 0.000 0.898 162 R CB 1.678 31.800 30.300 -0.297 0.000 1.253 162 R HN 0.459 nan 8.270 nan 0.000 0.461 163 K N 2.274 122.584 120.400 -0.150 0.000 2.253 163 K HA 0.330 4.650 4.320 -0.000 0.000 0.277 163 K C -0.761 175.757 176.600 -0.136 0.000 1.053 163 K CA -0.437 55.761 56.287 -0.149 0.000 0.892 163 K CB 1.313 33.719 32.500 -0.156 0.000 1.102 163 K HN 0.264 nan 8.250 nan 0.000 0.469 164 V N 4.670 124.520 119.914 -0.106 0.000 2.488 164 V HA 0.011 4.131 4.120 -0.000 0.000 0.277 164 V C 1.351 177.368 176.094 -0.129 0.000 1.046 164 V CA 0.034 62.277 62.300 -0.095 0.000 0.986 164 V CB 1.223 33.031 31.823 -0.026 0.000 0.989 164 V HN 0.954 nan 8.190 nan 0.000 0.475 165 E N 3.469 123.590 120.200 -0.132 0.000 2.230 165 E HA 0.017 4.367 4.350 -0.000 0.000 0.192 165 E C 0.527 177.027 176.600 -0.168 0.000 0.987 165 E CA 0.860 57.178 56.400 -0.136 0.000 0.841 165 E CB 0.494 30.127 29.700 -0.112 0.000 0.783 165 E HN 0.837 nan 8.360 nan 0.000 0.481 166 S N -2.141 113.441 115.700 -0.197 0.000 2.611 166 S HA 0.194 4.664 4.470 -0.000 0.000 0.270 166 S C -0.045 174.416 174.600 -0.231 0.000 1.131 166 S CA -0.781 57.266 58.200 -0.255 0.000 0.826 166 S CB -0.127 62.990 63.200 -0.138 0.000 1.095 166 S HN 0.029 nan 8.310 nan 0.000 0.461 167 F N 1.144 121.086 119.950 -0.013 0.000 2.293 167 F HA 0.147 4.674 4.527 -0.000 0.000 0.300 167 F C 2.587 178.218 175.800 -0.281 0.000 1.086 167 F CA 1.317 59.295 58.000 -0.038 0.000 1.375 167 F CB -0.448 38.617 39.000 0.108 0.000 1.045 167 F HN 0.908 nan 8.300 nan 0.000 0.516 168 E N 0.826 120.824 120.200 -0.336 0.000 2.049 168 E HA -0.314 4.036 4.350 -0.000 0.000 0.198 168 E C 2.257 178.587 176.600 -0.449 0.000 1.007 168 E CA 1.668 57.509 56.400 -0.932 0.000 0.809 168 E CB -0.256 29.064 29.700 -0.634 0.000 0.749 168 E HN 0.553 nan 8.360 nan 0.000 0.450 169 E N -0.140 119.918 120.200 -0.237 0.000 2.097 169 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 169 E C 2.039 178.581 176.600 -0.098 0.000 1.000 169 E CA 1.714 58.027 56.400 -0.144 0.000 0.804 169 E CB 0.090 29.723 29.700 -0.112 0.000 0.740 169 E HN 0.228 nan 8.360 nan 0.000 0.454 170 V N 0.886 120.768 119.914 -0.054 0.000 2.453 170 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 170 V C 2.429 178.518 176.094 -0.008 0.000 1.048 170 V CA 1.458 63.774 62.300 0.027 0.000 1.049 170 V CB -0.527 31.366 31.823 0.118 0.000 0.672 170 V HN 0.423 nan 8.190 nan 0.000 0.457 171 A N 0.352 123.127 122.820 -0.076 0.000 1.898 171 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 171 A C 2.370 179.922 177.584 -0.052 0.000 1.181 171 A CA 1.556 53.561 52.037 -0.055 0.000 0.620 171 A CB -0.469 18.470 19.000 -0.103 0.000 0.819 171 A HN 0.487 nan 8.150 nan 0.000 0.442 172 R N -0.757 119.680 120.500 -0.105 0.000 2.152 172 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 172 R C 1.901 178.180 176.300 -0.035 0.000 1.117 172 R CA 0.899 56.960 56.100 -0.064 0.000 0.981 172 R CB -0.484 29.765 30.300 -0.085 0.000 0.870 172 R HN 0.501 nan 8.270 nan 0.000 0.451 173 G N -0.402 108.381 108.800 -0.029 0.000 3.061 173 G HA2 0.145 4.105 3.960 -0.000 0.000 0.208 173 G HA3 0.145 4.105 3.960 -0.000 0.000 0.208 173 G C 0.813 175.711 174.900 -0.003 0.000 1.175 173 G CA 0.368 45.460 45.100 -0.012 0.000 0.812 173 G HN 0.449 nan 8.290 nan 0.000 0.523 174 G N -1.370 107.429 108.800 -0.001 0.000 2.143 174 G HA2 0.076 4.036 3.960 -0.000 0.000 0.249 174 G HA3 0.076 4.036 3.960 -0.000 0.000 0.249 174 G C 0.515 175.420 174.900 0.007 0.000 0.981 174 G CA 0.190 45.293 45.100 0.005 0.000 0.665 174 G HN 1.395 nan 8.290 nan 0.000 0.528 175 A N 0.117 122.941 122.820 0.007 0.000 2.454 175 A HA 0.555 4.875 4.320 -0.000 0.000 0.260 175 A C 1.206 178.801 177.584 0.018 0.000 1.106 175 A CA 0.693 52.733 52.037 0.004 0.000 0.780 175 A CB 0.341 19.341 19.000 -0.000 0.000 1.044 175 A HN 0.193 nan 8.150 nan 0.000 0.498 176 D N 1.110 121.520 120.400 0.018 0.000 2.162 176 D HA 0.071 4.711 4.640 -0.000 0.000 0.203 176 D C 0.321 176.635 176.300 0.022 0.000 0.967 176 D CA 1.411 55.422 54.000 0.018 0.000 0.840 176 D CB 0.110 40.917 40.800 0.013 0.000 0.972 176 D HN 0.274 nan 8.370 nan 0.000 0.482 177 V N 0.650 120.586 119.914 0.037 0.000 2.971 177 V HA 0.430 4.550 4.120 -0.000 0.000 0.309 177 V C -0.615 175.489 176.094 0.017 0.000 1.130 177 V CA -0.812 61.515 62.300 0.044 0.000 0.964 177 V CB 3.169 35.077 31.823 0.141 0.000 1.029 177 V HN -0.125 nan 8.190 nan 0.000 0.427 178 I N 3.994 124.559 120.570 -0.008 0.000 2.569 178 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 178 I C -1.057 175.035 176.117 -0.041 0.000 1.088 178 I CA -0.429 60.862 61.300 -0.015 0.000 1.047 178 I CB 2.270 40.274 38.000 0.007 0.000 1.237 178 I HN 0.414 nan 8.210 nan 0.000 0.421 179 I N 4.874 125.434 120.570 -0.016 0.000 2.330 179 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 179 I C -0.200 175.962 176.117 0.074 0.000 1.001 179 I CA -0.511 60.787 61.300 -0.004 0.000 1.193 179 I CB 1.264 39.247 38.000 -0.027 0.000 1.345 179 I HN 0.491 nan 8.210 nan 0.000 0.461 180 N N 6.132 124.901 118.700 0.115 0.000 2.406 180 N HA 0.239 4.979 4.740 -0.000 0.000 0.251 180 N C -0.793 174.904 175.510 0.312 0.000 1.069 180 N CA -0.258 52.958 53.050 0.277 0.000 0.947 180 N CB 0.683 39.426 38.487 0.427 0.000 1.111 180 N HN 0.586 nan 8.380 nan 0.000 0.497 181 C N 2.593 122.046 119.300 0.255 0.000 2.955 181 C HA 0.187 4.647 4.460 -0.000 0.000 0.229 181 C C 1.588 176.727 174.990 0.248 0.000 1.842 181 C CA -0.518 58.657 59.018 0.262 0.000 1.539 181 C CB -1.314 26.538 27.740 0.187 0.000 2.869 181 C HN 0.827 nan 8.230 nan 0.000 0.503 182 T N -1.799 112.897 114.554 0.237 0.000 3.160 182 T HA 0.359 4.709 4.350 -0.000 0.000 0.257 182 T C 1.380 176.262 174.700 0.303 0.000 1.147 182 T CA 0.918 63.163 62.100 0.241 0.000 1.064 182 T CB 0.055 69.027 68.868 0.174 0.000 0.949 182 T HN 1.049 nan 8.240 nan 0.000 0.526 183 G N 1.845 110.790 108.800 0.241 0.000 2.581 183 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.291 183 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.291 183 G C 0.955 175.838 174.900 -0.028 0.000 1.277 183 G CA 1.373 46.569 45.100 0.160 0.000 0.959 183 G HN 1.149 nan 8.290 nan 0.000 0.554 184 V N -3.135 116.601 119.914 -0.297 0.000 2.660 184 V HA -0.117 4.003 4.120 -0.000 0.000 0.257 184 V C 2.099 178.021 176.094 -0.287 0.000 1.088 184 V CA 2.655 64.711 62.300 -0.408 0.000 1.106 184 V CB -0.761 30.619 31.823 -0.738 0.000 0.686 184 V HN 0.670 nan 8.190 nan 0.000 0.481 185 W N 0.210 121.576 121.300 0.109 0.000 3.256 185 W HA 0.497 5.157 4.660 -0.000 0.000 0.269 185 W C 2.364 178.845 176.519 -0.062 0.000 1.310 185 W CA 0.125 57.505 57.345 0.058 0.000 1.673 185 W CB -0.506 28.982 29.460 0.046 0.000 1.115 185 W HN 0.432 nan 8.180 nan 0.000 0.686 186 A N 1.079 123.887 122.820 -0.021 0.000 2.024 186 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 186 A C 2.387 179.878 177.584 -0.154 0.000 1.164 186 A CA 2.019 53.912 52.037 -0.240 0.000 0.643 186 A CB -1.159 17.259 19.000 -0.970 0.000 0.806 186 A HN 0.270 nan 8.150 nan 0.000 0.451 187 G N -0.567 108.185 108.800 -0.081 0.000 2.450 187 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 187 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 187 G C 1.462 176.356 174.900 -0.010 0.000 1.130 187 G CA 1.188 46.281 45.100 -0.013 0.000 0.760 187 G HN 0.334 nan 8.290 nan 0.000 0.557 188 V N 0.797 120.704 119.914 -0.011 0.000 2.343 188 V HA -0.088 4.032 4.120 -0.000 0.000 0.247 188 V C 2.759 178.799 176.094 -0.091 0.000 1.051 188 V CA 1.367 63.642 62.300 -0.041 0.000 1.036 188 V CB -0.260 31.548 31.823 -0.026 0.000 0.654 188 V HN 0.373 nan 8.190 nan 0.000 0.451 189 L N -0.794 120.345 121.223 -0.141 0.000 2.478 189 L HA 0.114 4.454 4.340 -0.000 0.000 0.223 189 L C 0.956 177.735 176.870 -0.151 0.000 1.140 189 L CA 0.617 55.258 54.840 -0.333 0.000 0.842 189 L CB -0.010 41.635 42.059 -0.690 0.000 0.953 189 L HN 0.471 nan 8.230 nan 0.000 0.452 190 Q N 0.130 119.945 119.800 0.024 0.000 2.857 190 Q HA 0.187 4.527 4.340 -0.000 0.000 0.214 190 Q C -2.744 173.315 176.000 0.099 0.000 0.912 190 Q CA -1.220 54.670 55.803 0.144 0.000 1.183 190 Q CB 1.467 30.426 28.738 0.367 0.000 1.689 190 Q HN -0.187 nan 8.270 nan 0.000 0.565 191 P HA 0.071 nan 4.420 nan 0.000 0.264 191 P C -1.027 176.321 177.300 0.079 0.000 1.179 191 P CA 0.506 63.643 63.100 0.062 0.000 0.763 191 P CB 0.428 32.160 31.700 0.054 0.000 0.806 192 D N 3.202 123.651 120.400 0.081 0.000 2.452 192 D HA 0.169 4.809 4.640 -0.000 0.000 0.226 192 D C -2.280 174.076 176.300 0.093 0.000 1.366 192 D CA -1.750 52.312 54.000 0.102 0.000 0.986 192 D CB 1.121 42.024 40.800 0.171 0.000 1.420 192 D HN 0.024 nan 8.370 nan 0.000 0.583 193 P HA 0.104 nan 4.420 nan 0.000 0.229 193 P C 1.585 178.929 177.300 0.073 0.000 1.160 193 P CA 0.287 63.428 63.100 0.069 0.000 0.777 193 P CB 0.514 32.247 31.700 0.055 0.000 0.814 194 L N -1.722 119.548 121.223 0.079 0.000 2.313 194 L HA 0.028 4.368 4.340 -0.000 0.000 0.214 194 L C 1.059 177.983 176.870 0.090 0.000 1.119 194 L CA -0.039 54.847 54.840 0.076 0.000 0.809 194 L CB -0.362 41.737 42.059 0.067 0.000 0.933 194 L HN 0.046 nan 8.230 nan 0.000 0.449 195 L N 0.787 122.077 121.223 0.111 0.000 2.331 195 L HA 0.244 4.584 4.340 -0.000 0.000 0.278 195 L C -0.405 176.511 176.870 0.077 0.000 1.106 195 L CA 0.638 55.546 54.840 0.113 0.000 0.824 195 L CB 0.742 42.893 42.059 0.153 0.000 1.142 195 L HN 0.101 nan 8.230 nan 0.000 0.443 196 Q N 5.986 125.802 119.800 0.026 0.000 2.418 196 Q HA 0.469 4.809 4.340 -0.000 0.000 0.282 196 Q C -2.641 173.235 176.000 -0.207 0.000 1.044 196 Q CA -1.855 53.921 55.803 -0.045 0.000 0.813 196 Q CB 2.785 31.522 28.738 -0.002 0.000 1.428 196 Q HN 0.431 nan 8.270 nan 0.000 0.402 197 P HA 0.093 nan 4.420 nan 0.000 0.281 197 P C -0.566 176.534 177.300 -0.333 0.000 1.252 197 P CA -0.060 62.623 63.100 -0.696 0.000 0.778 197 P CB 0.789 31.471 31.700 -1.697 0.000 0.895 198 G N 3.837 112.508 108.800 -0.215 0.000 3.005 198 G HA2 0.222 4.182 3.960 -0.000 0.000 0.342 198 G HA3 0.222 4.182 3.960 -0.000 0.000 0.342 198 G C 0.148 174.900 174.900 -0.247 0.000 1.101 198 G CA -0.541 44.429 45.100 -0.216 0.000 1.225 198 G HN 0.474 nan 8.290 nan 0.000 0.462 199 R N 1.522 121.988 120.500 -0.057 0.000 2.643 199 R HA 0.466 4.806 4.340 -0.000 0.000 0.270 199 R C 0.054 176.276 176.300 -0.130 0.000 1.061 199 R CA 0.336 56.420 56.100 -0.025 0.000 1.107 199 R CB 0.640 31.015 30.300 0.125 0.000 0.999 199 R HN 0.464 nan 8.270 nan 0.000 0.460 200 G N 2.798 111.493 108.800 -0.175 0.000 2.753 200 G HA2 0.220 4.180 3.960 -0.000 0.000 0.295 200 G HA3 0.220 4.180 3.960 -0.000 0.000 0.295 200 G C -1.537 173.311 174.900 -0.088 0.000 1.437 200 G CA -0.602 44.433 45.100 -0.107 0.000 1.094 200 G HN 0.555 nan 8.290 nan 0.000 0.540 201 Q N 0.065 119.844 119.800 -0.035 0.000 2.204 201 Q HA 0.784 5.124 4.340 -0.000 0.000 0.254 201 Q C -0.052 175.954 176.000 0.011 0.000 0.981 201 Q CA -0.827 54.972 55.803 -0.006 0.000 0.897 201 Q CB 2.750 31.499 28.738 0.017 0.000 1.273 201 Q HN 0.731 nan 8.270 nan 0.000 0.464 202 I N -2.501 118.108 120.570 0.064 0.000 3.195 202 I HA 0.617 4.787 4.170 -0.000 0.000 0.313 202 I C -1.337 174.859 176.117 0.131 0.000 1.237 202 I CA -1.246 60.100 61.300 0.077 0.000 0.963 202 I CB 2.054 40.125 38.000 0.118 0.000 1.278 202 I HN 0.489 nan 8.210 nan 0.000 0.460 203 I N 2.005 122.651 120.570 0.126 0.000 2.533 203 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 203 I C -0.611 175.609 176.117 0.173 0.000 1.056 203 I CA -0.713 60.675 61.300 0.146 0.000 1.057 203 I CB 2.223 40.311 38.000 0.147 0.000 1.240 203 I HN 0.520 nan 8.210 nan 0.000 0.423 204 K N 4.570 125.096 120.400 0.209 0.000 2.156 204 K HA 0.730 5.050 4.320 -0.000 0.000 0.271 204 K C -1.063 175.619 176.600 0.136 0.000 0.995 204 K CA -0.581 55.817 56.287 0.185 0.000 0.890 204 K CB 2.507 35.151 32.500 0.240 0.000 1.073 204 K HN 0.272 nan 8.250 nan 0.000 0.454 205 V N 1.695 121.670 119.914 0.102 0.000 3.007 205 V HA 0.119 4.239 4.120 -0.000 0.000 0.311 205 V C -1.312 174.800 176.094 0.030 0.000 1.120 205 V CA -0.849 61.507 62.300 0.094 0.000 0.980 205 V CB 2.416 34.324 31.823 0.141 0.000 1.033 205 V HN 0.730 nan 8.190 nan 0.000 0.429 206 D N 2.960 123.379 120.400 0.031 0.000 2.359 206 D HA 0.687 5.327 4.640 -0.000 0.000 0.230 206 D C -0.258 175.986 176.300 -0.093 0.000 1.118 206 D CA 0.103 54.097 54.000 -0.010 0.000 0.844 206 D CB 1.302 42.124 40.800 0.037 0.000 1.059 206 D HN 0.836 nan 8.370 nan 0.000 0.493 207 A N 4.832 127.475 122.820 -0.295 0.000 3.044 207 A HA 0.378 4.698 4.320 -0.000 0.000 0.289 207 A C -2.234 174.854 177.584 -0.825 0.000 1.236 207 A CA -0.853 50.655 52.037 -0.882 0.000 0.871 207 A CB 0.942 19.335 19.000 -1.012 0.000 1.424 207 A HN 0.403 nan 8.150 nan 0.000 0.564 208 P HA -0.107 nan 4.420 nan 0.000 0.226 208 P C 1.156 178.413 177.300 -0.072 0.000 1.153 208 P CA 1.051 64.063 63.100 -0.147 0.000 0.777 208 P CB -0.227 31.495 31.700 0.036 0.000 0.794 209 W N -0.638 120.684 121.300 0.038 0.000 2.825 209 W HA 0.147 4.807 4.660 -0.000 0.000 0.243 209 W C -0.018 176.526 176.519 0.042 0.000 1.293 209 W CA -0.240 57.126 57.345 0.035 0.000 1.403 209 W CB -1.397 28.080 29.460 0.029 0.000 1.134 209 W HN -0.246 nan 8.180 nan 0.000 0.666 210 L N 3.241 124.226 121.223 -0.396 0.000 2.283 210 L HA 0.239 4.579 4.340 -0.000 0.000 0.287 210 L C 1.005 177.840 176.870 -0.058 0.000 1.073 210 L CA -0.341 54.391 54.840 -0.181 0.000 0.822 210 L CB 0.822 42.706 42.059 -0.291 0.000 1.186 210 L HN -0.071 nan 8.230 nan 0.000 0.436 211 K N 1.366 121.786 120.400 0.033 0.000 2.353 211 K HA 0.259 4.579 4.320 -0.000 0.000 0.195 211 K C -0.075 176.554 176.600 0.049 0.000 1.031 211 K CA 0.102 56.415 56.287 0.042 0.000 1.079 211 K CB 0.319 32.859 32.500 0.065 0.000 0.857 211 K HN 0.487 nan 8.250 nan 0.000 0.535 212 N N 0.921 119.659 118.700 0.064 0.000 2.265 212 N HA 0.272 5.012 4.740 -0.000 0.000 0.300 212 N C -0.549 174.991 175.510 0.050 0.000 1.148 212 N CA -0.658 52.398 53.050 0.010 0.000 0.772 212 N CB 1.400 39.916 38.487 0.049 0.000 1.434 212 N HN -0.099 nan 8.380 nan 0.000 0.481 213 F N -0.118 119.846 119.950 0.023 0.000 2.380 213 F HA 0.731 5.258 4.527 -0.000 0.000 0.325 213 F C -0.149 175.696 175.800 0.074 0.000 1.136 213 F CA -0.670 57.340 58.000 0.016 0.000 1.171 213 F CB 0.517 39.493 39.000 -0.039 0.000 1.230 213 F HN 0.224 nan 8.300 nan 0.000 0.554 214 I N 3.602 124.361 120.570 0.315 0.000 2.586 214 I HA 0.387 4.557 4.170 -0.000 0.000 0.288 214 I C -1.160 175.036 176.117 0.132 0.000 1.147 214 I CA -0.476 60.917 61.300 0.155 0.000 1.047 214 I CB 2.090 40.113 38.000 0.038 0.000 1.244 214 I HN 0.598 nan 8.210 nan 0.000 0.429 215 I N 4.700 125.309 120.570 0.064 0.000 2.478 215 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 215 I C -0.193 175.726 176.117 -0.330 0.000 1.042 215 I CA -0.330 60.940 61.300 -0.051 0.000 1.067 215 I CB 2.421 40.428 38.000 0.011 0.000 1.233 215 I HN 0.462 nan 8.210 nan 0.000 0.431 216 T N 3.945 118.272 114.554 -0.379 0.000 2.922 216 T HA 0.477 4.827 4.350 -0.000 0.000 0.285 216 T C -0.829 173.536 174.700 -0.559 0.000 1.005 216 T CA -0.336 61.470 62.100 -0.490 0.000 1.061 216 T CB 0.697 69.385 68.868 -0.300 0.000 1.007 216 T HN 0.421 nan 8.240 nan 0.000 0.502 217 H N 0.602 119.506 119.070 -0.277 0.000 2.679 217 H HA 0.507 5.063 4.556 -0.000 0.000 0.360 217 H C -1.023 174.319 175.328 0.023 0.000 1.105 217 H CA -0.753 55.199 56.048 -0.159 0.000 1.196 217 H CB 1.470 31.013 29.762 -0.364 0.000 1.636 217 H HN 0.387 nan 8.280 nan 0.000 0.531 218 D N 2.952 123.447 120.400 0.158 0.000 2.542 218 D HA 0.152 4.792 4.640 -0.000 0.000 0.252 218 D C 0.592 176.953 176.300 0.102 0.000 1.222 218 D CA -0.417 53.661 54.000 0.129 0.000 0.895 218 D CB 1.279 42.130 40.800 0.084 0.000 1.207 218 D HN 0.515 nan 8.370 nan 0.000 0.558 219 L N 2.562 123.853 121.223 0.113 0.000 2.083 219 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 219 L C 2.008 178.894 176.870 0.026 0.000 1.083 219 L CA 0.997 55.880 54.840 0.071 0.000 0.752 219 L CB -0.080 42.024 42.059 0.074 0.000 0.899 219 L HN 0.451 nan 8.230 nan 0.000 0.433 220 E N 0.075 120.292 120.200 0.027 0.000 2.028 220 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 220 E C 2.234 178.835 176.600 0.002 0.000 0.988 220 E CA 0.776 57.183 56.400 0.011 0.000 0.799 220 E CB -0.113 29.596 29.700 0.014 0.000 0.755 220 E HN 0.289 nan 8.360 nan 0.000 0.447 221 R N 0.570 121.076 120.500 0.011 0.000 2.285 221 R HA -0.033 4.307 4.340 -0.000 0.000 0.213 221 R C 0.130 176.417 176.300 -0.021 0.000 1.068 221 R CA 0.688 56.792 56.100 0.006 0.000 1.004 221 R CB -0.128 30.186 30.300 0.023 0.000 0.873 221 R HN 0.221 nan 8.270 nan 0.000 0.467 222 G N 0.485 109.253 108.800 -0.052 0.000 2.690 222 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.686 222 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.686 222 G C -0.459 174.329 174.900 -0.186 0.000 1.277 222 G CA -0.413 44.602 45.100 -0.141 0.000 0.799 222 G HN 0.258 nan 8.290 nan 0.000 0.613 223 I N 1.432 121.779 120.570 -0.370 0.000 2.752 223 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 223 I C 1.369 177.292 176.117 -0.324 0.000 1.188 223 I CA 0.504 61.513 61.300 -0.486 0.000 1.427 223 I CB 0.047 37.582 38.000 -0.775 0.000 1.365 223 I HN 1.019 nan 8.210 nan 0.000 0.585 224 Y N 3.401 123.780 120.300 0.131 0.000 4.881 224 Y HA -0.280 4.269 4.550 -0.000 0.000 0.241 224 Y C 0.731 176.756 175.900 0.209 0.000 0.985 224 Y CA 0.359 58.633 58.100 0.290 0.000 1.976 224 Y CB -2.554 36.220 38.460 0.523 0.000 1.528 224 Y HN 0.619 nan 8.280 nan 0.000 0.581 225 N N 0.411 119.228 118.700 0.196 0.000 2.575 225 N HA 0.322 5.062 4.740 -0.000 0.000 0.275 225 N C -0.186 175.369 175.510 0.075 0.000 1.202 225 N CA 0.638 53.764 53.050 0.126 0.000 0.945 225 N CB 1.055 39.593 38.487 0.084 0.000 1.247 225 N HN 0.268 nan 8.380 nan 0.000 0.510 226 S N 0.265 116.009 115.700 0.073 0.000 2.547 226 S HA 0.442 4.912 4.470 -0.000 0.000 0.270 226 S C -2.837 171.754 174.600 -0.016 0.000 1.150 226 S CA -1.059 57.159 58.200 0.030 0.000 0.850 226 S CB 1.360 64.578 63.200 0.030 0.000 1.118 226 S HN -0.109 nan 8.310 nan 0.000 0.461 227 P HA 0.260 nan 4.420 nan 0.000 0.265 227 P C -1.407 175.872 177.300 -0.035 0.000 1.187 227 P CA 0.348 63.384 63.100 -0.106 0.000 0.766 227 P CB -0.133 31.531 31.700 -0.060 0.000 0.820 228 Y N 0.362 120.631 120.300 -0.052 0.000 2.581 228 Y HA 0.766 5.316 4.550 -0.000 0.000 0.337 228 Y C -1.558 174.321 175.900 -0.035 0.000 1.108 228 Y CA -1.823 56.242 58.100 -0.059 0.000 1.033 228 Y CB 0.813 39.238 38.460 -0.058 0.000 1.318 228 Y HN 0.179 nan 8.280 nan 0.000 0.459 229 I N 4.302 125.036 120.570 0.274 0.000 2.534 229 I HA 0.552 4.722 4.170 -0.000 0.000 0.288 229 I C -1.192 175.034 176.117 0.181 0.000 1.077 229 I CA -0.799 60.609 61.300 0.179 0.000 1.051 229 I CB 2.212 40.265 38.000 0.088 0.000 1.234 229 I HN 0.636 nan 8.210 nan 0.000 0.425 230 I N 7.322 127.975 120.570 0.139 0.000 2.529 230 I HA 0.312 4.482 4.170 -0.000 0.000 0.284 230 I C -2.602 173.541 176.117 0.044 0.000 1.088 230 I CA -1.793 59.561 61.300 0.090 0.000 1.062 230 I CB 2.494 40.486 38.000 -0.013 0.000 1.218 230 I HN 0.181 nan 8.210 nan 0.000 0.442 231 P HA 0.208 nan 4.420 nan 0.000 0.269 231 P C -0.001 177.295 177.300 -0.007 0.000 1.209 231 P CA 0.026 63.129 63.100 0.003 0.000 0.776 231 P CB 0.942 32.651 31.700 0.015 0.000 0.876 232 G N 0.655 109.440 108.800 -0.026 0.000 3.176 232 G HA2 0.374 4.334 3.960 -0.000 0.000 0.272 232 G HA3 0.374 4.334 3.960 -0.000 0.000 0.272 232 G C 0.561 175.438 174.900 -0.039 0.000 1.349 232 G CA -0.785 44.292 45.100 -0.038 0.000 0.953 232 G HN 0.359 nan 8.290 nan 0.000 0.559 233 L N -0.755 120.440 121.223 -0.047 0.000 1.994 233 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 233 L C 2.844 179.694 176.870 -0.034 0.000 1.071 233 L CA 1.431 56.246 54.840 -0.043 0.000 0.745 233 L CB -0.268 41.761 42.059 -0.050 0.000 0.892 233 L HN 0.498 nan 8.230 nan 0.000 0.431 234 Q N -1.342 118.439 119.800 -0.032 0.000 2.392 234 Q HA 0.317 4.657 4.340 -0.000 0.000 0.219 234 Q C 0.255 176.241 176.000 -0.025 0.000 0.895 234 Q CA 0.256 56.045 55.803 -0.024 0.000 0.929 234 Q CB 1.140 29.868 28.738 -0.017 0.000 1.077 234 Q HN 0.470 nan 8.270 nan 0.000 0.532 235 A N 0.070 122.873 122.820 -0.028 0.000 2.564 235 A HA 0.655 4.975 4.320 -0.000 0.000 0.288 235 A C -1.174 176.391 177.584 -0.032 0.000 1.164 235 A CA -0.553 51.468 52.037 -0.027 0.000 0.712 235 A CB 1.470 20.470 19.000 -0.000 0.000 1.303 235 A HN -0.026 nan 8.150 nan 0.000 0.418 236 V N 0.779 120.673 119.914 -0.034 0.000 2.472 236 V HA 0.537 4.657 4.120 -0.000 0.000 0.290 236 V C 0.051 176.159 176.094 0.023 0.000 1.037 236 V CA -0.279 62.005 62.300 -0.027 0.000 0.908 236 V CB 1.619 33.394 31.823 -0.080 0.000 0.985 236 V HN 0.865 nan 8.190 nan 0.000 0.454 237 T N 6.221 120.801 114.554 0.043 0.000 2.749 237 T HA 0.551 4.901 4.350 -0.000 0.000 0.287 237 T C -0.475 174.295 174.700 0.117 0.000 0.970 237 T CA -0.299 61.852 62.100 0.085 0.000 0.980 237 T CB 0.798 69.719 68.868 0.088 0.000 0.924 237 T HN 0.190 nan 8.240 nan 0.000 0.456 238 L N 3.265 124.541 121.223 0.089 0.000 2.325 238 L HA 0.831 5.171 4.340 -0.000 0.000 0.279 238 L C 0.750 177.561 176.870 -0.099 0.000 1.054 238 L CA 0.297 55.150 54.840 0.022 0.000 0.804 238 L CB 1.285 43.373 42.059 0.048 0.000 1.200 238 L HN 0.876 nan 8.230 nan 0.000 0.436 239 G N 0.208 108.761 108.800 -0.411 0.000 2.682 239 G HA2 0.581 4.541 3.960 -0.000 0.000 0.303 239 G HA3 0.581 4.541 3.960 -0.000 0.000 0.303 239 G C -0.414 173.924 174.900 -0.937 0.000 1.341 239 G CA -0.041 44.593 45.100 -0.776 0.000 0.784 239 G HN 0.856 nan 8.290 nan 0.000 0.497 240 G N -0.986 107.354 108.800 -0.767 0.000 3.442 240 G HA2 0.503 4.463 3.960 -0.000 0.000 0.224 240 G HA3 0.503 4.463 3.960 -0.000 0.000 0.224 240 G C -0.097 174.768 174.900 -0.057 0.000 0.988 240 G CA 1.070 45.954 45.100 -0.359 0.000 1.133 240 G HN 1.801 nan 8.290 nan 0.000 0.659 241 T N -2.012 112.559 114.554 0.027 0.000 2.912 241 T HA 0.760 5.110 4.350 -0.000 0.000 0.299 241 T C -1.642 173.187 174.700 0.216 0.000 1.052 241 T CA -1.068 61.101 62.100 0.116 0.000 0.996 241 T CB 2.696 71.602 68.868 0.063 0.000 1.070 241 T HN 0.975 nan 8.240 nan 0.000 0.465 242 F N 2.051 122.056 119.950 0.091 0.000 2.831 242 F HA 0.486 5.013 4.527 -0.000 0.000 0.346 242 F C -1.177 174.660 175.800 0.062 0.000 1.224 242 F CA -0.688 57.375 58.000 0.104 0.000 1.048 242 F CB 2.004 41.092 39.000 0.146 0.000 1.339 242 F HN 0.737 nan 8.300 nan 0.000 0.514 243 Q N 5.387 125.350 119.800 0.272 0.000 2.394 243 Q HA 0.502 4.842 4.340 -0.000 0.000 0.261 243 Q C -0.913 175.178 176.000 0.151 0.000 1.023 243 Q CA -0.893 55.030 55.803 0.201 0.000 0.720 243 Q CB 2.649 31.458 28.738 0.118 0.000 1.241 243 Q HN 0.399 nan 8.270 nan 0.000 0.483 244 V N 1.626 121.654 119.914 0.190 0.000 2.655 244 V HA 0.260 4.380 4.120 -0.000 0.000 0.300 244 V C 1.426 177.541 176.094 0.034 0.000 1.044 244 V CA 1.240 63.608 62.300 0.114 0.000 1.095 244 V CB 0.640 32.545 31.823 0.136 0.000 0.952 244 V HN 1.116 nan 8.190 nan 0.000 0.485 245 G N 3.693 112.462 108.800 -0.052 0.000 2.205 245 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.261 245 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.261 245 G C 0.369 175.232 174.900 -0.062 0.000 0.980 245 G CA 0.284 45.357 45.100 -0.045 0.000 0.632 245 G HN 0.785 nan 8.290 nan 0.000 0.533 246 N N 0.023 118.682 118.700 -0.069 0.000 2.422 246 N HA 0.343 5.083 4.740 -0.000 0.000 0.264 246 N C 0.385 175.847 175.510 -0.080 0.000 1.063 246 N CA -0.674 52.387 53.050 0.018 0.000 0.959 246 N CB 0.337 38.878 38.487 0.090 0.000 1.087 246 N HN 0.314 nan 8.380 nan 0.000 0.483 247 W N 1.781 123.082 121.300 0.002 0.000 3.239 247 W HA 0.266 4.926 4.660 -0.000 0.000 0.348 247 W C -0.074 176.542 176.519 0.162 0.000 1.183 247 W CA -0.580 56.670 57.345 -0.157 0.000 1.819 247 W CB 0.137 29.461 29.460 -0.227 0.000 1.091 247 W HN 0.357 nan 8.180 nan 0.000 0.629 248 N N 1.698 120.661 118.700 0.438 0.000 2.431 248 N HA -0.021 4.719 4.740 -0.000 0.000 0.265 248 N C 0.991 176.775 175.510 0.457 0.000 1.184 248 N CA 0.332 53.609 53.050 0.379 0.000 0.943 248 N CB 0.586 39.210 38.487 0.227 0.000 1.080 248 N HN 0.469 nan 8.380 nan 0.000 0.477 249 E N 1.072 121.549 120.200 0.462 0.000 2.489 249 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 249 E C 0.073 176.758 176.600 0.142 0.000 1.057 249 E CA 0.106 56.699 56.400 0.323 0.000 0.866 249 E CB 0.286 30.261 29.700 0.458 0.000 0.916 249 E HN 0.350 nan 8.360 nan 0.000 0.500 250 I N 2.882 123.532 120.570 0.134 0.000 2.428 250 I HA 0.100 4.270 4.170 -0.000 0.000 0.289 250 I C 0.323 176.467 176.117 0.046 0.000 1.019 250 I CA -0.752 60.595 61.300 0.078 0.000 1.351 250 I CB 0.553 38.598 38.000 0.076 0.000 1.412 250 I HN 0.039 nan 8.210 nan 0.000 0.513 251 N N 5.214 123.923 118.700 0.014 0.000 2.513 251 N HA 0.043 4.783 4.740 -0.000 0.000 0.268 251 N C -0.198 175.317 175.510 0.008 0.000 1.180 251 N CA -0.078 52.972 53.050 0.000 0.000 0.948 251 N CB 0.523 38.987 38.487 -0.039 0.000 1.083 251 N HN 0.621 nan 8.380 nan 0.000 0.455 252 N N 0.437 119.153 118.700 0.027 0.000 2.361 252 N HA 0.278 5.018 4.740 -0.000 0.000 0.302 252 N C 0.739 176.273 175.510 0.040 0.000 1.074 252 N CA -0.785 52.283 53.050 0.030 0.000 0.850 252 N CB 1.648 40.162 38.487 0.045 0.000 1.228 252 N HN 0.487 nan 8.380 nan 0.000 0.491 253 I N 0.808 121.387 120.570 0.015 0.000 2.454 253 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 253 I C 1.679 177.854 176.117 0.098 0.000 1.156 253 I CA 1.252 62.565 61.300 0.022 0.000 1.433 253 I CB 0.000 37.978 38.000 -0.037 0.000 1.082 253 I HN 0.684 nan 8.210 nan 0.000 0.432 254 Q N 0.127 119.972 119.800 0.075 0.000 2.119 254 Q HA -0.210 4.130 4.340 -0.000 0.000 0.201 254 Q C 1.618 177.675 176.000 0.095 0.000 0.972 254 Q CA 1.556 57.409 55.803 0.082 0.000 0.847 254 Q CB -0.129 28.646 28.738 0.062 0.000 0.903 254 Q HN 0.515 nan 8.270 nan 0.000 0.433 255 D N -0.133 120.321 120.400 0.091 0.000 2.117 255 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 255 D C 1.720 178.078 176.300 0.096 0.000 0.987 255 D CA 1.266 55.312 54.000 0.078 0.000 0.829 255 D CB -0.289 40.549 40.800 0.063 0.000 0.961 255 D HN 0.368 nan 8.370 nan 0.000 0.460 256 H N 0.923 120.008 119.070 0.025 0.000 2.319 256 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 256 H C 1.677 177.056 175.328 0.086 0.000 1.092 256 H CA 2.007 58.075 56.048 0.034 0.000 1.302 256 H CB 0.055 29.810 29.762 -0.012 0.000 1.373 256 H HN -0.045 nan 8.280 nan 0.000 0.497 257 N N -0.437 118.372 118.700 0.182 0.000 2.166 257 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 257 N C 2.157 177.720 175.510 0.089 0.000 1.019 257 N CA 1.855 54.988 53.050 0.139 0.000 0.856 257 N CB -0.772 37.813 38.487 0.164 0.000 0.993 257 N HN 0.698 nan 8.380 nan 0.000 0.426 258 T N -1.011 113.581 114.554 0.063 0.000 2.904 258 T HA 0.064 4.414 4.350 -0.000 0.000 0.267 258 T C 2.068 176.774 174.700 0.009 0.000 1.059 258 T CA 0.486 62.610 62.100 0.040 0.000 1.137 258 T CB -0.319 68.571 68.868 0.036 0.000 0.879 258 T HN 0.104 nan 8.240 nan 0.000 0.467 259 I N -0.568 119.996 120.570 -0.009 0.000 2.202 259 I HA -0.036 4.134 4.170 -0.000 0.000 0.242 259 I C 2.590 178.692 176.117 -0.025 0.000 1.091 259 I CA 1.325 62.597 61.300 -0.048 0.000 1.368 259 I CB -0.425 37.538 38.000 -0.062 0.000 1.058 259 I HN 0.430 nan 8.210 nan 0.000 0.410 260 W N 2.520 123.679 121.300 -0.234 0.000 2.355 260 W HA -0.202 4.458 4.660 -0.000 0.000 0.309 260 W C 2.156 178.615 176.519 -0.099 0.000 1.206 260 W CA 1.642 58.863 57.345 -0.206 0.000 1.284 260 W CB -0.093 29.165 29.460 -0.336 0.000 1.145 260 W HN 0.182 nan 8.180 nan 0.000 0.502 261 E N -0.367 119.833 120.200 0.001 0.000 2.150 261 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 261 E C 2.387 178.912 176.600 -0.126 0.000 0.985 261 E CA 1.119 57.468 56.400 -0.084 0.000 0.814 261 E CB -0.662 29.059 29.700 0.035 0.000 0.752 261 E HN 0.339 nan 8.360 nan 0.000 0.466 262 G N 0.835 109.581 108.800 -0.090 0.000 2.404 262 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.215 262 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.215 262 G C 1.706 176.542 174.900 -0.107 0.000 1.174 262 G CA 0.767 45.826 45.100 -0.069 0.000 0.780 262 G HN 0.297 nan 8.290 nan 0.000 0.537 263 C N -0.343 118.853 119.300 -0.174 0.000 2.446 263 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 263 C C 3.000 177.838 174.990 -0.253 0.000 1.275 263 C CA 0.593 59.495 59.018 -0.192 0.000 1.727 263 C CB -1.205 26.401 27.740 -0.223 0.000 2.010 263 C HN 0.583 nan 8.230 nan 0.000 0.486 264 C N 0.777 119.813 119.300 -0.440 0.000 2.410 264 C HA -0.108 4.352 4.460 -0.000 0.000 0.281 264 C C 2.976 177.842 174.990 -0.207 0.000 1.318 264 C CA 1.246 59.990 59.018 -0.457 0.000 1.776 264 C CB -1.574 25.715 27.740 -0.752 0.000 1.942 264 C HN 0.637 nan 8.230 nan 0.000 0.508 265 R N -0.341 120.073 120.500 -0.143 0.000 2.093 265 R HA -0.054 4.286 4.340 -0.000 0.000 0.224 265 R C 2.058 178.358 176.300 -0.000 0.000 1.101 265 R CA 1.250 57.318 56.100 -0.052 0.000 0.979 265 R CB -0.367 29.920 30.300 -0.023 0.000 0.877 265 R HN 0.488 nan 8.270 nan 0.000 0.441 266 L N 0.475 121.703 121.223 0.008 0.000 2.240 266 L HA 0.083 4.423 4.340 -0.000 0.000 0.211 266 L C -0.196 176.714 176.870 0.068 0.000 1.106 266 L CA 1.524 56.407 54.840 0.072 0.000 0.793 266 L CB 0.298 42.380 42.059 0.039 0.000 0.927 266 L HN 0.015 nan 8.230 nan 0.000 0.446 267 E N -1.170 119.036 120.200 0.009 0.000 2.768 267 E HA 0.261 4.611 4.350 -0.000 0.000 0.290 267 E C -2.182 174.418 176.600 0.001 0.000 1.100 267 E CA -2.072 54.349 56.400 0.036 0.000 0.768 267 E CB 1.240 30.966 29.700 0.044 0.000 1.501 267 E HN 0.006 nan 8.360 nan 0.000 0.384 268 P HA -0.112 nan 4.420 nan 0.000 0.221 268 P C 1.198 178.514 177.300 0.026 0.000 1.145 268 P CA 1.266 64.360 63.100 -0.011 0.000 0.795 268 P CB 0.112 31.807 31.700 -0.007 0.000 0.775 269 T N -3.649 110.958 114.554 0.089 0.000 3.113 269 T HA -0.033 4.317 4.350 -0.000 0.000 0.263 269 T C 1.638 176.512 174.700 0.290 0.000 1.143 269 T CA 0.491 62.675 62.100 0.140 0.000 1.090 269 T CB -1.231 67.748 68.868 0.184 0.000 0.922 269 T HN 0.062 nan 8.240 nan 0.000 0.521 270 L N 0.809 122.146 121.223 0.189 0.000 2.353 270 L HA -0.044 4.296 4.340 -0.000 0.000 0.220 270 L C 2.860 179.840 176.870 0.184 0.000 1.133 270 L CA 1.223 56.147 54.840 0.140 0.000 0.798 270 L CB -0.617 41.319 42.059 -0.205 0.000 0.922 270 L HN 0.391 nan 8.230 nan 0.000 0.445 271 K N 0.606 121.086 120.400 0.134 0.000 2.107 271 K HA -0.253 4.067 4.320 -0.000 0.000 0.211 271 K C 0.896 177.641 176.600 0.242 0.000 1.049 271 K CA 2.129 58.521 56.287 0.175 0.000 0.927 271 K CB -0.071 32.483 32.500 0.090 0.000 0.714 271 K HN 0.374 nan 8.250 nan 0.000 0.452 272 D N 0.264 120.806 120.400 0.236 0.000 2.340 272 D HA 0.099 4.739 4.640 -0.000 0.000 0.217 272 D C -0.021 176.503 176.300 0.374 0.000 1.081 272 D CA 0.202 54.343 54.000 0.235 0.000 0.842 272 D CB 0.481 41.338 40.800 0.096 0.000 0.934 272 D HN 0.323 nan 8.370 nan 0.000 0.511 273 A N 1.118 124.213 122.820 0.458 0.000 2.425 273 A HA 0.201 4.521 4.320 -0.000 0.000 0.249 273 A C 0.430 178.187 177.584 0.289 0.000 1.084 273 A CA -0.141 52.133 52.037 0.394 0.000 0.781 273 A CB 0.569 19.768 19.000 0.331 0.000 1.019 273 A HN -0.083 nan 8.150 nan 0.000 0.490 274 K N 1.941 122.456 120.400 0.193 0.000 2.201 274 K HA 0.399 4.719 4.320 -0.000 0.000 0.278 274 K C -0.800 175.854 176.600 0.090 0.000 1.027 274 K CA 0.024 56.381 56.287 0.117 0.000 0.909 274 K CB 1.222 33.777 32.500 0.092 0.000 1.062 274 K HN 0.608 nan 8.250 nan 0.000 0.465 275 I N 3.682 124.269 120.570 0.030 0.000 2.416 275 I HA -0.058 4.112 4.170 -0.000 0.000 0.288 275 I C 1.418 177.543 176.117 0.014 0.000 1.051 275 I CA -0.134 61.173 61.300 0.011 0.000 1.375 275 I CB 1.146 39.095 38.000 -0.086 0.000 1.407 275 I HN 0.541 nan 8.210 nan 0.000 0.516 276 V N 3.135 123.074 119.914 0.042 0.000 3.565 276 V HA 0.589 4.709 4.120 -0.000 0.000 0.260 276 V C 0.625 176.734 176.094 0.024 0.000 1.231 276 V CA 0.689 63.013 62.300 0.040 0.000 1.100 276 V CB 0.041 31.903 31.823 0.064 0.000 0.807 276 V HN 0.874 nan 8.190 nan 0.000 0.454 277 G N -0.539 108.260 108.800 -0.003 0.000 2.338 277 G HA2 0.509 4.469 3.960 -0.000 0.000 0.295 277 G HA3 0.509 4.469 3.960 -0.000 0.000 0.295 277 G C -1.926 172.781 174.900 -0.322 0.000 1.461 277 G CA -0.634 44.351 45.100 -0.192 0.000 0.817 277 G HN 0.243 nan 8.290 nan 0.000 0.556 278 E N -0.737 119.012 120.200 -0.753 0.000 2.340 278 E HA 0.632 4.982 4.350 -0.000 0.000 0.273 278 E C -1.718 174.364 176.600 -0.864 0.000 0.891 278 E CA -0.664 55.438 56.400 -0.498 0.000 0.757 278 E CB 2.907 32.495 29.700 -0.186 0.000 1.231 278 E HN 0.485 nan 8.360 nan 0.000 0.439 279 Y N -0.654 119.644 120.300 -0.003 0.000 2.638 279 Y HA 0.455 5.005 4.550 -0.000 0.000 0.335 279 Y C 0.031 175.901 175.900 -0.050 0.000 1.155 279 Y CA -0.863 57.224 58.100 -0.023 0.000 1.046 279 Y CB 2.321 40.763 38.460 -0.031 0.000 1.303 279 Y HN 0.541 nan 8.280 nan 0.000 0.460 280 T N -1.203 113.392 114.554 0.068 0.000 2.896 280 T HA 0.947 5.297 4.350 -0.000 0.000 0.297 280 T C -0.557 174.013 174.700 -0.217 0.000 1.108 280 T CA -0.410 61.638 62.100 -0.086 0.000 1.004 280 T CB 2.065 70.852 68.868 -0.135 0.000 1.159 280 T HN 1.280 nan 8.240 nan 0.000 0.499 281 G N 0.598 109.151 108.800 -0.412 0.000 2.623 281 G HA2 0.585 4.545 3.960 -0.000 0.000 0.290 281 G HA3 0.585 4.545 3.960 -0.000 0.000 0.290 281 G C -1.993 172.468 174.900 -0.731 0.000 1.437 281 G CA -0.900 43.878 45.100 -0.537 0.000 0.798 281 G HN 0.578 nan 8.290 nan 0.000 0.488 282 F N 0.895 120.751 119.950 -0.158 0.000 2.361 282 F HA 0.562 5.089 4.527 -0.000 0.000 0.364 282 F C 1.011 176.613 175.800 -0.330 0.000 1.117 282 F CA -0.850 56.956 58.000 -0.325 0.000 1.071 282 F CB 1.589 40.283 39.000 -0.509 0.000 1.188 282 F HN 0.099 nan 8.300 nan 0.000 0.464 283 R N 4.364 124.754 120.500 -0.183 0.000 2.537 283 R HA 0.185 4.525 4.340 -0.000 0.000 0.280 283 R C -2.339 173.873 176.300 -0.146 0.000 1.058 283 R CA -1.343 54.651 56.100 -0.176 0.000 1.057 283 R CB 0.216 30.350 30.300 -0.276 0.000 0.973 283 R HN 0.269 nan 8.270 nan 0.000 0.438 284 P HA 0.046 nan 4.420 nan 0.000 0.256 284 P C -0.597 176.694 177.300 -0.014 0.000 1.689 284 P CA -0.122 62.929 63.100 -0.082 0.000 1.124 284 P CB 0.513 32.207 31.700 -0.009 0.000 1.766 285 V N 4.954 124.870 119.914 0.003 0.000 2.637 285 V HA 0.250 4.370 4.120 -0.000 0.000 0.296 285 V C 0.952 177.105 176.094 0.099 0.000 1.046 285 V CA 0.418 62.780 62.300 0.104 0.000 1.066 285 V CB 0.064 31.978 31.823 0.151 0.000 0.968 285 V HN 0.533 nan 8.190 nan 0.000 0.483 286 R N 4.033 124.608 120.500 0.126 0.000 2.664 286 R HA 0.333 4.672 4.340 -0.000 0.000 0.266 286 R C -2.434 173.944 176.300 0.130 0.000 1.046 286 R CA -1.081 55.081 56.100 0.104 0.000 0.885 286 R CB 2.015 32.356 30.300 0.068 0.000 1.254 286 R HN 0.402 nan 8.270 nan 0.000 0.465 287 P HA -0.098 nan 4.420 nan 0.000 0.222 287 P C -0.928 176.441 177.300 0.114 0.000 1.147 287 P CA 0.898 64.063 63.100 0.108 0.000 0.790 287 P CB 0.228 31.970 31.700 0.068 0.000 0.780 288 Q N -3.013 116.841 119.800 0.090 0.000 2.545 288 Q HA 0.330 4.670 4.340 -0.000 0.000 0.273 288 Q C -1.258 174.760 176.000 0.030 0.000 0.975 288 Q CA -0.959 54.897 55.803 0.089 0.000 0.876 288 Q CB 1.083 29.854 28.738 0.055 0.000 1.472 288 Q HN -0.363 nan 8.270 nan 0.000 0.389 289 V N 1.810 121.760 119.914 0.060 0.000 2.694 289 V HA 0.021 4.141 4.120 -0.000 0.000 0.306 289 V C 0.502 176.513 176.094 -0.138 0.000 1.054 289 V CA 0.369 62.605 62.300 -0.107 0.000 1.161 289 V CB 0.500 32.335 31.823 0.019 0.000 0.916 289 V HN 0.690 nan 8.190 nan 0.000 0.490 290 R N 4.757 125.031 120.500 -0.376 0.000 2.196 290 R HA 0.538 4.878 4.340 -0.000 0.000 0.340 290 R C -1.217 174.919 176.300 -0.274 0.000 1.043 290 R CA -0.614 55.248 56.100 -0.396 0.000 0.883 290 R CB 0.566 30.374 30.300 -0.819 0.000 1.078 290 R HN 0.508 nan 8.270 nan 0.000 0.462 291 L N 4.960 126.146 121.223 -0.062 0.000 2.518 291 L HA 0.434 4.774 4.340 -0.000 0.000 0.262 291 L C -1.728 175.183 176.870 0.069 0.000 0.982 291 L CA -0.128 54.719 54.840 0.012 0.000 0.873 291 L CB 1.278 43.330 42.059 -0.012 0.000 1.198 291 L HN 0.875 nan 8.230 nan 0.000 0.427 292 E N 3.031 123.289 120.200 0.097 0.000 2.396 292 E HA 0.417 4.767 4.350 -0.000 0.000 0.280 292 E C -1.565 175.101 176.600 0.111 0.000 1.065 292 E CA -1.103 55.358 56.400 0.101 0.000 0.831 292 E CB 1.346 31.105 29.700 0.099 0.000 1.272 292 E HN 0.570 nan 8.360 nan 0.000 0.443 293 R N 0.986 121.520 120.500 0.058 0.000 2.459 293 R HA 0.385 4.725 4.340 -0.000 0.000 0.281 293 R C -0.807 175.505 176.300 0.020 0.000 1.050 293 R CA -0.153 55.953 56.100 0.009 0.000 1.055 293 R CB 1.198 31.497 30.300 -0.001 0.000 1.045 293 R HN 0.708 nan 8.270 nan 0.000 0.495 294 E N 2.380 122.562 120.200 -0.031 0.000 2.335 294 E HA 0.124 4.474 4.350 -0.000 0.000 0.280 294 E C -1.528 175.035 176.600 -0.061 0.000 0.918 294 E CA -0.597 55.797 56.400 -0.010 0.000 0.765 294 E CB 1.638 31.374 29.700 0.060 0.000 1.218 294 E HN 0.641 nan 8.360 nan 0.000 0.425 295 Q N 2.904 122.674 119.800 -0.051 0.000 2.214 295 Q HA 0.595 4.935 4.340 -0.000 0.000 0.251 295 Q C -0.561 175.382 176.000 -0.095 0.000 0.936 295 Q CA -0.705 55.057 55.803 -0.068 0.000 0.894 295 Q CB 1.918 30.621 28.738 -0.058 0.000 1.252 295 Q HN 0.429 nan 8.270 nan 0.000 0.448 296 L N 1.796 122.953 121.223 -0.111 0.000 2.470 296 L HA 0.489 4.829 4.340 -0.000 0.000 0.268 296 L C -0.691 175.988 176.870 -0.318 0.000 0.964 296 L CA -0.645 54.049 54.840 -0.243 0.000 0.839 296 L CB 2.111 44.050 42.059 -0.201 0.000 1.276 296 L HN 0.465 nan 8.230 nan 0.000 0.403 297 R N 3.029 123.273 120.500 -0.427 0.000 2.265 297 R HA 0.494 4.834 4.340 -0.000 0.000 0.314 297 R C -1.371 174.591 176.300 -0.564 0.000 1.053 297 R CA -0.182 55.724 56.100 -0.323 0.000 0.931 297 R CB 0.831 31.007 30.300 -0.206 0.000 1.024 297 R HN 0.287 nan 8.270 nan 0.000 0.457 298 F N 2.139 122.099 119.950 0.017 0.000 2.824 298 F HA 0.276 4.803 4.527 -0.000 0.000 0.375 298 F C 1.076 176.885 175.800 0.015 0.000 1.190 298 F CA -0.189 57.824 58.000 0.023 0.000 1.180 298 F CB 1.436 40.455 39.000 0.033 0.000 1.477 298 F HN 0.890 nan 8.300 nan 0.000 0.542 299 G N 1.523 110.396 108.800 0.122 0.000 3.274 299 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.313 299 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.313 299 G C 0.853 175.776 174.900 0.038 0.000 1.295 299 G CA 0.411 45.553 45.100 0.071 0.000 1.004 299 G HN 0.433 nan 8.290 nan 0.000 0.614 300 S N 1.334 117.063 115.700 0.047 0.000 2.506 300 S HA 0.588 5.057 4.470 -0.000 0.000 0.245 300 S C 0.051 174.673 174.600 0.036 0.000 1.088 300 S CA 0.747 58.964 58.200 0.029 0.000 1.099 300 S CB 0.306 63.519 63.200 0.022 0.000 0.805 300 S HN 1.629 nan 8.310 nan 0.000 0.461 301 S N 1.283 117.017 115.700 0.056 0.000 2.677 301 S HA 0.487 4.957 4.470 -0.000 0.000 0.283 301 S C -1.088 173.547 174.600 0.058 0.000 1.159 301 S CA -1.025 57.214 58.200 0.065 0.000 1.001 301 S CB 0.871 64.132 63.200 0.100 0.000 1.032 301 S HN 0.118 nan 8.310 nan 0.000 0.487 302 N N 2.135 120.847 118.700 0.021 0.000 2.499 302 N HA 0.560 5.300 4.740 -0.000 0.000 0.281 302 N C -0.827 174.701 175.510 0.029 0.000 1.098 302 N CA -0.016 53.032 53.050 -0.005 0.000 0.979 302 N CB 1.541 40.014 38.487 -0.024 0.000 1.121 302 N HN 0.723 nan 8.380 nan 0.000 0.466 303 T N 1.351 115.930 114.554 0.042 0.000 2.991 303 T HA 0.219 4.569 4.350 -0.000 0.000 0.303 303 T C -0.503 174.202 174.700 0.008 0.000 1.015 303 T CA -0.754 61.382 62.100 0.061 0.000 1.007 303 T CB 1.807 70.773 68.868 0.164 0.000 1.034 303 T HN 0.217 nan 8.240 nan 0.000 0.446 304 E N 1.777 121.964 120.200 -0.022 0.000 2.343 304 E HA 0.541 4.891 4.350 -0.000 0.000 0.269 304 E C -0.493 176.050 176.600 -0.096 0.000 1.047 304 E CA -0.394 55.971 56.400 -0.058 0.000 0.874 304 E CB 1.790 31.460 29.700 -0.049 0.000 1.033 304 E HN 0.295 nan 8.360 nan 0.000 0.409 305 V N 3.475 123.285 119.914 -0.174 0.000 2.760 305 V HA 0.460 4.580 4.120 -0.000 0.000 0.309 305 V C -0.261 175.640 176.094 -0.321 0.000 1.077 305 V CA -0.666 61.443 62.300 -0.318 0.000 0.910 305 V CB 1.908 33.390 31.823 -0.568 0.000 1.008 305 V HN 0.479 nan 8.190 nan 0.000 0.424 306 I N 3.442 123.839 120.570 -0.288 0.000 2.478 306 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 306 I C -0.764 175.237 176.117 -0.193 0.000 1.042 306 I CA -0.542 60.649 61.300 -0.181 0.000 1.067 306 I CB 1.918 39.891 38.000 -0.045 0.000 1.233 306 I HN 0.666 nan 8.210 nan 0.000 0.431 307 H N 4.537 123.642 119.070 0.059 0.000 2.481 307 H HA 0.419 4.975 4.556 -0.000 0.000 0.339 307 H C -0.156 175.218 175.328 0.078 0.000 1.131 307 H CA -0.368 55.761 56.048 0.135 0.000 1.301 307 H CB 0.987 30.823 29.762 0.123 0.000 1.476 307 H HN 0.388 nan 8.280 nan 0.000 0.529 308 N N 2.437 121.328 118.700 0.318 0.000 2.793 308 N HA 0.092 4.832 4.740 -0.000 0.000 0.251 308 N C -2.027 173.710 175.510 0.377 0.000 1.308 308 N CA -0.574 52.601 53.050 0.208 0.000 0.781 308 N CB 0.239 38.828 38.487 0.169 0.000 1.439 308 N HN 0.621 nan 8.380 nan 0.000 0.562 309 Y N -0.800 119.566 120.300 0.109 0.000 2.713 309 Y HA 0.671 5.221 4.550 -0.000 0.000 0.335 309 Y C 0.582 176.340 175.900 -0.237 0.000 1.222 309 Y CA -0.684 57.452 58.100 0.061 0.000 1.061 309 Y CB 0.732 39.272 38.460 0.134 0.000 1.314 309 Y HN 0.299 nan 8.280 nan 0.000 0.453 310 G N 0.677 109.503 108.800 0.045 0.000 2.141 310 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.195 310 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.195 310 G C -0.269 174.453 174.900 -0.297 0.000 1.012 310 G CA 0.193 45.238 45.100 -0.091 0.000 0.696 310 G HN 1.093 nan 8.290 nan 0.000 0.508 311 H N 0.323 119.325 119.070 -0.113 0.000 2.556 311 H HA 0.412 4.968 4.556 -0.000 0.000 0.268 311 H C 2.241 177.078 175.328 -0.818 0.000 0.996 311 H CA 1.259 57.042 56.048 -0.441 0.000 1.157 311 H CB 0.004 29.596 29.762 -0.284 0.000 1.355 311 H HN 1.243 nan 8.280 nan 0.000 0.597 312 G N 0.649 109.277 108.800 -0.286 0.000 2.602 312 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.306 312 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.306 312 G C 1.382 176.236 174.900 -0.076 0.000 1.301 312 G CA 0.171 45.214 45.100 -0.095 0.000 0.974 312 G HN 0.595 nan 8.290 nan 0.000 0.547 313 G N -0.579 108.375 108.800 0.257 0.000 3.332 313 G HA2 0.437 4.397 3.960 -0.000 0.000 0.242 313 G HA3 0.437 4.397 3.960 -0.000 0.000 0.242 313 G C 0.521 175.539 174.900 0.196 0.000 1.276 313 G CA 1.350 46.662 45.100 0.353 0.000 0.988 313 G HN 1.527 nan 8.290 nan 0.000 0.517 314 Y N -4.402 115.880 120.300 -0.030 0.000 2.863 314 Y HA 0.409 4.959 4.550 -0.000 0.000 0.254 314 Y C 1.521 177.387 175.900 -0.057 0.000 1.124 314 Y CA -0.877 57.134 58.100 -0.149 0.000 1.203 314 Y CB -0.124 38.135 38.460 -0.335 0.000 1.269 314 Y HN -0.077 nan 8.280 nan 0.000 0.586 315 G N 1.732 110.479 108.800 -0.089 0.000 2.422 315 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 315 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 315 G C 1.329 176.246 174.900 0.030 0.000 1.146 315 G CA 1.389 46.449 45.100 -0.067 0.000 0.769 315 G HN 0.443 nan 8.290 nan 0.000 0.547 316 L N 0.286 121.524 121.223 0.024 0.000 2.056 316 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 316 L C 3.121 180.130 176.870 0.232 0.000 1.078 316 L CA 1.428 56.321 54.840 0.089 0.000 0.749 316 L CB -0.764 41.292 42.059 -0.004 0.000 0.901 316 L HN 0.130 nan 8.230 nan 0.000 0.433 317 T N -0.380 114.173 114.554 -0.001 0.000 2.897 317 T HA -0.169 4.181 4.350 -0.000 0.000 0.271 317 T C 1.610 176.323 174.700 0.021 0.000 1.084 317 T CA 1.370 63.292 62.100 -0.297 0.000 1.123 317 T CB 0.039 68.480 68.868 -0.713 0.000 0.865 317 T HN 0.287 nan 8.240 nan 0.000 0.496 318 I N 0.283 120.975 120.570 0.204 0.000 4.442 318 I HA 0.084 4.253 4.170 -0.000 0.000 0.331 318 I C 2.113 178.350 176.117 0.200 0.000 1.364 318 I CA -0.169 61.299 61.300 0.279 0.000 1.207 318 I CB 0.203 38.433 38.000 0.383 0.000 1.298 318 I HN 0.296 nan 8.210 nan 0.000 0.463 319 H N 0.446 119.594 119.070 0.130 0.000 2.394 319 H HA -0.318 4.238 4.556 -0.000 0.000 0.297 319 H C 1.796 177.196 175.328 0.120 0.000 1.113 319 H CA 1.936 58.018 56.048 0.057 0.000 1.277 319 H CB -0.954 28.882 29.762 0.124 0.000 1.370 319 H HN 0.639 nan 8.280 nan 0.000 0.506 320 W N 2.707 123.567 121.300 -0.734 0.000 2.418 320 W HA -0.055 4.605 4.660 -0.000 0.000 0.292 320 W C 2.515 178.872 176.519 -0.270 0.000 1.213 320 W CA 1.414 58.443 57.345 -0.527 0.000 1.283 320 W CB -0.295 28.776 29.460 -0.649 0.000 1.119 320 W HN 0.372 nan 8.180 nan 0.000 0.542 321 G N 0.360 109.103 108.800 -0.095 0.000 2.418 321 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 321 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 321 G C 1.450 175.941 174.900 -0.682 0.000 1.158 321 G CA 1.461 46.466 45.100 -0.159 0.000 0.771 321 G HN 0.325 nan 8.290 nan 0.000 0.545 322 C N 0.994 119.876 119.300 -0.696 0.000 2.429 322 C HA 0.197 4.657 4.460 -0.000 0.000 0.277 322 C C 3.536 178.211 174.990 -0.526 0.000 1.262 322 C CA 0.668 59.209 59.018 -0.794 0.000 1.733 322 C CB -1.026 26.454 27.740 -0.433 0.000 2.010 322 C HN 0.568 nan 8.230 nan 0.000 0.483 323 A N 0.595 123.134 122.820 -0.468 0.000 1.940 323 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 323 A C 2.140 179.408 177.584 -0.526 0.000 1.176 323 A CA 1.538 53.296 52.037 -0.465 0.000 0.631 323 A CB -0.612 18.037 19.000 -0.584 0.000 0.814 323 A HN 0.638 nan 8.150 nan 0.000 0.446 324 L N -1.203 119.624 121.223 -0.660 0.000 2.056 324 L HA -0.184 4.155 4.340 -0.000 0.000 0.207 324 L C 2.678 179.402 176.870 -0.244 0.000 1.078 324 L CA 1.742 56.306 54.840 -0.459 0.000 0.749 324 L CB -0.514 41.304 42.059 -0.401 0.000 0.901 324 L HN 0.435 nan 8.230 nan 0.000 0.433 325 E N 0.244 120.275 120.200 -0.282 0.000 2.085 325 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 325 E C 2.096 178.640 176.600 -0.093 0.000 0.994 325 E CA 1.319 57.633 56.400 -0.143 0.000 0.801 325 E CB -0.165 29.377 29.700 -0.263 0.000 0.743 325 E HN 0.181 nan 8.360 nan 0.000 0.453 326 V N 0.734 120.557 119.914 -0.151 0.000 2.407 326 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 326 V C 2.340 178.445 176.094 0.019 0.000 1.055 326 V CA 1.766 64.028 62.300 -0.064 0.000 1.049 326 V CB -0.959 30.808 31.823 -0.093 0.000 0.662 326 V HN 0.454 nan 8.190 nan 0.000 0.455 327 A N -0.189 122.631 122.820 -0.001 0.000 1.940 327 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 327 A C 2.341 180.095 177.584 0.284 0.000 1.176 327 A CA 2.285 54.425 52.037 0.172 0.000 0.631 327 A CB -0.483 18.568 19.000 0.086 0.000 0.814 327 A HN 0.559 nan 8.150 nan 0.000 0.446 328 K N -0.191 120.295 120.400 0.142 0.000 2.026 328 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 328 K C 1.879 178.550 176.600 0.118 0.000 1.048 328 K CA 1.501 57.869 56.287 0.135 0.000 0.929 328 K CB -0.338 32.212 32.500 0.083 0.000 0.713 328 K HN 0.480 nan 8.250 nan 0.000 0.439 329 L N 0.139 121.419 121.223 0.095 0.000 2.083 329 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 329 L C 2.464 179.371 176.870 0.063 0.000 1.083 329 L CA 1.039 55.918 54.840 0.065 0.000 0.752 329 L CB -0.522 41.570 42.059 0.056 0.000 0.899 329 L HN 0.218 nan 8.230 nan 0.000 0.433 330 F N 1.213 121.126 119.950 -0.062 0.000 2.216 330 F HA -0.095 4.432 4.527 -0.000 0.000 0.300 330 F C 2.191 177.856 175.800 -0.225 0.000 1.085 330 F CA 1.253 59.164 58.000 -0.150 0.000 1.326 330 F CB -0.484 38.416 39.000 -0.168 0.000 1.027 330 F HN -0.033 nan 8.300 nan 0.000 0.497 331 G N 0.386 109.161 108.800 -0.041 0.000 2.446 331 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 331 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 331 G C 1.779 176.579 174.900 -0.168 0.000 1.168 331 G CA 0.890 45.934 45.100 -0.093 0.000 0.771 331 G HN 0.337 nan 8.290 nan 0.000 0.551 332 K N -0.059 120.285 120.400 -0.094 0.000 2.063 332 K HA -0.046 4.274 4.320 -0.000 0.000 0.208 332 K C 2.542 179.044 176.600 -0.163 0.000 1.048 332 K CA 1.146 57.376 56.287 -0.095 0.000 0.928 332 K CB -0.439 32.031 32.500 -0.051 0.000 0.713 332 K HN 0.199 nan 8.250 nan 0.000 0.442 333 V N 2.063 121.841 119.914 -0.228 0.000 2.469 333 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 333 V C 2.158 178.047 176.094 -0.341 0.000 1.064 333 V CA 1.579 63.717 62.300 -0.270 0.000 1.066 333 V CB -0.434 31.191 31.823 -0.331 0.000 0.667 333 V HN 0.298 nan 8.190 nan 0.000 0.461 334 L N 0.215 121.159 121.223 -0.466 0.000 2.109 334 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 334 L C 2.692 179.428 176.870 -0.223 0.000 1.086 334 L CA 1.820 56.415 54.840 -0.409 0.000 0.760 334 L CB -0.680 41.082 42.059 -0.495 0.000 0.910 334 L HN 0.546 nan 8.230 nan 0.000 0.437 335 E N 0.444 120.543 120.200 -0.169 0.000 2.208 335 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 335 E C 1.539 178.085 176.600 -0.090 0.000 0.988 335 E CA 0.921 57.260 56.400 -0.101 0.000 0.828 335 E CB -0.132 29.530 29.700 -0.064 0.000 0.763 335 E HN 0.567 nan 8.360 nan 0.000 0.478 336 E N 1.193 121.330 120.200 -0.105 0.000 2.046 336 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 336 E C 2.119 178.668 176.600 -0.084 0.000 0.982 336 E CA 0.690 57.040 56.400 -0.083 0.000 0.800 336 E CB -0.090 29.560 29.700 -0.084 0.000 0.756 336 E HN 0.219 nan 8.360 nan 0.000 0.449 337 R N 0.810 121.243 120.500 -0.111 0.000 2.357 337 R HA 0.002 4.342 4.340 -0.000 0.000 0.202 337 R C 0.005 176.256 176.300 -0.082 0.000 1.047 337 R CA 0.244 56.285 56.100 -0.097 0.000 1.034 337 R CB -0.176 30.054 30.300 -0.116 0.000 0.875 337 R HN 0.153 nan 8.270 nan 0.000 0.473 338 N N 0.310 118.961 118.700 -0.081 0.000 2.815 338 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 338 N C -0.576 174.896 175.510 -0.063 0.000 1.110 338 N CA 1.174 54.187 53.050 -0.062 0.000 0.699 338 N CB -1.280 37.180 38.487 -0.044 0.000 1.040 338 N HN 0.209 nan 8.380 nan 0.000 0.555 339 L N 0.000 121.170 121.223 -0.088 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.788 54.840 -0.086 0.000 0.813 339 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502