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 2rce_1_D DATA FIRST_RESID 40 DATA SEQUENCE TDETPASYNL AVRRAAPAVV NVYNRGLNTN SHNQLEIRTL GSGVIMDQRG DATA SEQUENCE YIITNKHVIN DADQIIVALQ DGRVFEALLV GSDSLTDLAV LKINATGGLP DATA SEQUENCE TIPINARRVP HIGDVVLAIG NPYNLGQTIT QGIISATGRI GLNXXXXXNF DATA SEQUENCE LQTDASINHG NXGGALVNSL GELMGINTLS FDXXXXXETP EGIGFAIPFQ DATA SEQUENCE LATKIMDKLI RDGRVIR 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 40 T HA 0.000 nan 4.350 nan 0.000 0.228 40 T C 0.000 174.696 174.700 -0.007 0.000 1.109 40 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 40 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 41 D N 1.199 121.594 120.400 -0.007 0.000 2.395 41 D HA 0.130 4.770 4.640 -0.000 0.000 0.213 41 D C 0.445 176.739 176.300 -0.010 0.000 1.110 41 D CA -0.105 53.890 54.000 -0.008 0.000 0.835 41 D CB 0.594 41.390 40.800 -0.007 0.000 0.965 41 D HN 0.532 nan 8.370 nan 0.000 0.505 42 E N 0.618 120.811 120.200 -0.011 0.000 2.398 42 E HA 0.192 4.542 4.350 -0.000 0.000 0.263 42 E C -0.242 176.347 176.600 -0.017 0.000 1.046 42 E CA 0.371 56.763 56.400 -0.014 0.000 0.908 42 E CB 0.788 30.479 29.700 -0.014 0.000 0.963 42 E HN -0.058 nan 8.360 nan 0.000 0.431 43 T N 3.798 118.339 114.554 -0.022 0.000 2.758 43 T HA 0.319 4.669 4.350 -0.000 0.000 0.285 43 T C -2.100 172.578 174.700 -0.038 0.000 0.981 43 T CA -1.515 60.568 62.100 -0.028 0.000 0.965 43 T CB 0.838 69.688 68.868 -0.029 0.000 0.927 43 T HN 0.275 nan 8.240 nan 0.000 0.448 44 P HA 0.401 nan 4.420 nan 0.000 0.268 44 P C -0.448 176.803 177.300 -0.080 0.000 1.205 44 P CA -0.560 62.510 63.100 -0.050 0.000 0.771 44 P CB 0.284 31.959 31.700 -0.042 0.000 0.858 45 A N 1.960 124.722 122.820 -0.097 0.000 2.511 45 A HA 0.445 4.765 4.320 -0.000 0.000 0.242 45 A C 0.435 177.882 177.584 -0.229 0.000 1.069 45 A CA 0.494 52.431 52.037 -0.167 0.000 0.763 45 A CB -0.279 18.629 19.000 -0.153 0.000 1.001 45 A HN 0.507 nan 8.150 nan 0.000 0.498 46 S N 0.724 116.204 115.700 -0.368 0.000 2.543 46 S HA 0.519 4.989 4.470 -0.000 0.000 0.274 46 S C -1.004 173.296 174.600 -0.499 0.000 1.149 46 S CA -0.510 57.484 58.200 -0.343 0.000 0.866 46 S CB 0.549 63.662 63.200 -0.146 0.000 1.111 46 S HN 0.555 nan 8.310 nan 0.000 0.457 47 Y N 2.994 123.294 120.300 0.000 0.000 2.658 47 Y HA 0.368 4.918 4.550 0.000 0.000 0.276 47 Y C 2.006 177.905 175.900 -0.002 0.000 1.167 47 Y CA -0.379 57.720 58.100 -0.001 0.000 1.230 47 Y CB 0.061 38.520 38.460 -0.002 0.000 1.144 47 Y HN 0.731 nan 8.280 nan 0.000 0.529 48 N N 0.810 119.549 118.700 0.065 0.000 2.205 48 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 48 N C 1.892 177.428 175.510 0.043 0.000 1.015 48 N CA 0.926 54.003 53.050 0.046 0.000 0.862 48 N CB 0.062 38.557 38.487 0.014 0.000 0.986 48 N HN 0.434 nan 8.380 nan 0.000 0.429 49 L N 1.613 122.859 121.223 0.040 0.000 1.989 49 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 49 L C 2.442 179.336 176.870 0.041 0.000 1.071 49 L CA 2.029 56.889 54.840 0.034 0.000 0.749 49 L CB -1.014 41.062 42.059 0.029 0.000 0.890 49 L HN 0.177 nan 8.230 nan 0.000 0.431 50 A N -1.248 121.612 122.820 0.067 0.000 1.908 50 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 50 A C 2.251 179.855 177.584 0.033 0.000 1.181 50 A CA 2.076 54.142 52.037 0.049 0.000 0.627 50 A CB -1.131 17.907 19.000 0.064 0.000 0.818 50 A HN 0.340 nan 8.150 nan 0.000 0.445 51 V N 0.062 120.004 119.914 0.047 0.000 2.261 51 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 51 V C 2.611 178.719 176.094 0.023 0.000 1.047 51 V CA 2.290 64.611 62.300 0.034 0.000 1.015 51 V CB -0.875 30.974 31.823 0.044 0.000 0.642 51 V HN 0.539 nan 8.190 nan 0.000 0.446 52 R N -0.239 120.275 120.500 0.023 0.000 2.096 52 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 52 R C 2.511 178.819 176.300 0.012 0.000 1.127 52 R CA 1.435 57.545 56.100 0.017 0.000 0.968 52 R CB -0.328 29.981 30.300 0.015 0.000 0.861 52 R HN 0.501 nan 8.270 nan 0.000 0.440 53 R N -0.285 120.221 120.500 0.010 0.000 2.093 53 R HA 0.029 4.369 4.340 -0.000 0.000 0.224 53 R C 2.042 178.340 176.300 -0.003 0.000 1.101 53 R CA 1.296 57.397 56.100 0.002 0.000 0.979 53 R CB 0.020 30.319 30.300 -0.001 0.000 0.877 53 R HN 0.176 nan 8.270 nan 0.000 0.441 54 A N 0.335 123.153 122.820 -0.002 0.000 1.993 54 A HA 0.280 4.600 4.320 -0.000 0.000 0.207 54 A C 2.138 179.721 177.584 -0.002 0.000 1.224 54 A CA 0.570 52.602 52.037 -0.009 0.000 0.749 54 A CB -0.178 18.811 19.000 -0.019 0.000 0.884 54 A HN 0.264 nan 8.150 nan 0.000 0.467 55 A N 0.850 123.673 122.820 0.005 0.000 1.933 55 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 55 A C -0.035 177.557 177.584 0.013 0.000 1.175 55 A CA 1.881 53.923 52.037 0.009 0.000 0.628 55 A CB -1.618 17.390 19.000 0.014 0.000 0.814 55 A HN 0.418 nan 8.150 nan 0.000 0.444 56 P HA -0.090 nan 4.420 nan 0.000 0.219 56 P C 1.255 178.569 177.300 0.023 0.000 1.146 56 P CA 1.669 64.781 63.100 0.021 0.000 0.808 56 P CB -0.017 31.695 31.700 0.020 0.000 0.779 57 A N -1.347 121.482 122.820 0.015 0.000 2.218 57 A HA 0.126 4.446 4.320 -0.000 0.000 0.209 57 A C 0.762 178.353 177.584 0.012 0.000 1.168 57 A CA 0.288 52.333 52.037 0.013 0.000 0.804 57 A CB -0.381 18.622 19.000 0.005 0.000 0.834 57 A HN 0.013 nan 8.150 nan 0.000 0.482 58 V N 1.687 121.607 119.914 0.010 0.000 2.407 58 V HA 0.414 4.534 4.120 -0.000 0.000 0.278 58 V C 0.168 176.267 176.094 0.007 0.000 1.037 58 V CA -0.485 61.817 62.300 0.003 0.000 0.900 58 V CB 0.987 32.807 31.823 -0.005 0.000 0.983 58 V HN 0.331 nan 8.190 nan 0.000 0.459 59 V N 2.409 122.324 119.914 0.001 0.000 2.881 59 V HA 0.695 4.815 4.120 -0.000 0.000 0.316 59 V C -0.258 175.814 176.094 -0.036 0.000 1.070 59 V CA -1.061 61.244 62.300 0.009 0.000 0.976 59 V CB 2.065 33.909 31.823 0.034 0.000 1.038 59 V HN 0.727 nan 8.190 nan 0.000 0.446 60 N N 1.752 120.429 118.700 -0.037 0.000 2.444 60 N HA 0.519 5.259 4.740 -0.000 0.000 0.271 60 N C -0.669 174.690 175.510 -0.253 0.000 1.069 60 N CA -0.222 52.724 53.050 -0.174 0.000 0.965 60 N CB 1.575 39.995 38.487 -0.112 0.000 1.092 60 N HN 0.654 nan 8.380 nan 0.000 0.476 61 V N 3.387 123.068 119.914 -0.388 0.000 2.398 61 V HA 0.335 4.455 4.120 -0.000 0.000 0.286 61 V C -0.844 174.977 176.094 -0.455 0.000 1.026 61 V CA -0.630 61.505 62.300 -0.274 0.000 0.868 61 V CB 0.199 31.925 31.823 -0.162 0.000 0.982 61 V HN 0.488 nan 8.190 nan 0.000 0.443 62 Y N 3.236 123.531 120.300 -0.008 0.000 2.328 62 Y HA 0.415 4.965 4.550 -0.000 0.000 0.336 62 Y C 0.465 176.363 175.900 -0.003 0.000 0.960 62 Y CA -0.683 57.413 58.100 -0.005 0.000 1.134 62 Y CB 1.366 39.827 38.460 0.002 0.000 1.166 62 Y HN 0.578 nan 8.280 nan 0.000 0.464 63 N N 4.710 123.478 118.700 0.114 0.000 2.420 63 N HA 0.235 4.975 4.740 -0.000 0.000 0.249 63 N C -0.919 174.642 175.510 0.084 0.000 1.033 63 N CA -0.322 52.772 53.050 0.073 0.000 0.944 63 N CB 0.440 38.947 38.487 0.034 0.000 1.113 63 N HN 0.697 nan 8.380 nan 0.000 0.502 64 R N 1.874 122.415 120.500 0.069 0.000 2.514 64 R HA 0.607 4.947 4.340 -0.000 0.000 0.301 64 R C 0.089 176.406 176.300 0.029 0.000 0.962 64 R CA -0.995 55.133 56.100 0.048 0.000 0.882 64 R CB 1.807 32.129 30.300 0.036 0.000 1.143 64 R HN 0.532 nan 8.270 nan 0.000 0.452 65 G N 2.122 110.934 108.800 0.019 0.000 2.519 65 G HA2 0.491 4.451 3.960 -0.000 0.000 0.307 65 G HA3 0.491 4.451 3.960 -0.000 0.000 0.307 65 G C -0.582 174.313 174.900 -0.007 0.000 1.266 65 G CA -0.909 44.196 45.100 0.009 0.000 0.970 65 G HN 0.339 nan 8.290 nan 0.000 0.481 66 L N 1.439 122.655 121.223 -0.011 0.000 2.410 66 L HA 0.184 4.524 4.340 -0.000 0.000 0.273 66 L C 0.204 177.056 176.870 -0.030 0.000 1.144 66 L CA -0.676 54.148 54.840 -0.026 0.000 0.863 66 L CB 0.601 42.649 42.059 -0.018 0.000 1.140 66 L HN 0.386 nan 8.230 nan 0.000 0.463 67 N N 1.353 120.021 118.700 -0.053 0.000 2.527 67 N HA 0.091 4.831 4.740 -0.000 0.000 0.236 67 N C 1.026 176.504 175.510 -0.053 0.000 0.999 67 N CA -0.292 52.727 53.050 -0.051 0.000 0.935 67 N CB 1.149 39.599 38.487 -0.062 0.000 1.132 67 N HN 0.643 nan 8.380 nan 0.000 0.511 68 T N 0.652 115.189 114.554 -0.028 0.000 2.929 68 T HA -0.104 4.246 4.350 -0.000 0.000 0.271 68 T C 1.085 175.778 174.700 -0.011 0.000 1.085 68 T CA 1.021 63.111 62.100 -0.017 0.000 1.125 68 T CB -0.207 68.657 68.868 -0.007 0.000 0.874 68 T HN 0.364 nan 8.240 nan 0.000 0.494 69 N N 1.239 119.932 118.700 -0.012 0.000 2.520 69 N HA 0.106 4.846 4.740 -0.000 0.000 0.185 69 N C 1.023 176.537 175.510 0.007 0.000 1.068 69 N CA 0.593 53.643 53.050 -0.001 0.000 0.911 69 N CB -0.016 38.471 38.487 -0.001 0.000 0.961 69 N HN 0.471 nan 8.380 nan 0.000 0.446 70 S N -0.878 114.815 115.700 -0.012 0.000 2.993 70 S HA 0.115 4.585 4.470 -0.000 0.000 0.281 70 S C -0.268 174.349 174.600 0.028 0.000 1.033 70 S CA -0.742 57.469 58.200 0.019 0.000 0.950 70 S CB 0.077 63.253 63.200 -0.040 0.000 1.349 70 S HN 0.423 nan 8.310 nan 0.000 0.652 71 H N 1.674 120.746 119.070 0.002 0.000 3.109 71 H HA 0.289 4.845 4.556 -0.000 0.000 0.298 71 H C 0.010 175.340 175.328 0.002 0.000 1.248 71 H CA 0.477 56.526 56.048 0.002 0.000 1.204 71 H CB -1.779 27.983 29.762 0.000 0.000 1.367 71 H HN 0.584 nan 8.280 nan 0.000 0.592 72 N N 0.457 119.108 118.700 -0.081 0.000 2.650 72 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 72 N C 0.377 175.815 175.510 -0.121 0.000 1.155 72 N CA 1.320 54.324 53.050 -0.076 0.000 0.747 72 N CB -0.446 38.031 38.487 -0.017 0.000 1.132 72 N HN 0.798 nan 8.380 nan 0.000 0.564 73 Q N 0.581 120.217 119.800 -0.274 0.000 2.443 73 Q HA 0.191 4.531 4.340 -0.000 0.000 0.232 73 Q C 0.087 176.004 176.000 -0.138 0.000 1.026 73 Q CA -0.065 55.601 55.803 -0.229 0.000 0.924 73 Q CB 0.601 29.092 28.738 -0.411 0.000 1.256 73 Q HN 0.468 nan 8.270 nan 0.000 0.519 74 L N 1.455 122.631 121.223 -0.078 0.000 2.331 74 L HA 0.294 4.634 4.340 -0.000 0.000 0.278 74 L C 0.362 177.205 176.870 -0.045 0.000 1.106 74 L CA 0.186 54.999 54.840 -0.046 0.000 0.824 74 L CB 0.585 42.631 42.059 -0.022 0.000 1.142 74 L HN 0.664 nan 8.230 nan 0.000 0.443 75 E N 3.057 123.240 120.200 -0.028 0.000 2.317 75 E HA 0.418 4.768 4.350 -0.000 0.000 0.270 75 E C -0.948 175.661 176.600 0.015 0.000 0.885 75 E CA -0.893 55.499 56.400 -0.014 0.000 0.760 75 E CB 2.645 32.334 29.700 -0.019 0.000 1.227 75 E HN 0.409 nan 8.360 nan 0.000 0.434 76 I N 2.872 123.461 120.570 0.032 0.000 2.662 76 I HA -0.060 4.110 4.170 -0.000 0.000 0.285 76 I C 1.665 177.828 176.117 0.076 0.000 1.161 76 I CA 0.732 62.079 61.300 0.078 0.000 1.415 76 I CB 0.254 38.323 38.000 0.116 0.000 1.385 76 I HN 0.504 nan 8.210 nan 0.000 0.552 77 R N 3.677 124.224 120.500 0.079 0.000 2.167 77 R HA 0.177 4.517 4.340 -0.000 0.000 0.201 77 R C -0.210 176.143 176.300 0.088 0.000 1.024 77 R CA 0.835 56.976 56.100 0.068 0.000 1.053 77 R CB 0.599 30.930 30.300 0.052 0.000 0.987 77 R HN 0.718 nan 8.270 nan 0.000 0.493 78 T N 1.173 115.783 114.554 0.093 0.000 2.932 78 T HA 0.418 4.768 4.350 -0.000 0.000 0.318 78 T C -1.448 173.280 174.700 0.048 0.000 1.265 78 T CA -0.783 61.370 62.100 0.089 0.000 1.036 78 T CB 2.085 70.992 68.868 0.064 0.000 1.209 78 T HN 0.180 nan 8.240 nan 0.000 0.484 79 L N -0.706 120.504 121.223 -0.023 0.000 2.388 79 L HA 1.089 5.429 4.340 -0.000 0.000 0.264 79 L C -0.056 176.641 176.870 -0.288 0.000 0.998 79 L CA -0.364 54.373 54.840 -0.171 0.000 0.817 79 L CB 1.775 43.748 42.059 -0.144 0.000 1.338 79 L HN 0.909 nan 8.230 nan 0.000 0.414 80 G N 0.373 108.977 108.800 -0.328 0.000 2.871 80 G HA2 0.775 4.735 3.960 -0.000 0.000 0.282 80 G HA3 0.775 4.735 3.960 -0.000 0.000 0.282 80 G C -1.451 173.287 174.900 -0.271 0.000 1.212 80 G CA -0.398 44.526 45.100 -0.293 0.000 0.812 80 G HN 0.759 nan 8.290 nan 0.000 0.547 81 S N -2.055 113.528 115.700 -0.195 0.000 2.709 81 S HA 0.924 5.394 4.470 -0.000 0.000 0.302 81 S C -0.217 174.320 174.600 -0.105 0.000 1.127 81 S CA -0.058 58.055 58.200 -0.144 0.000 0.905 81 S CB 1.875 65.012 63.200 -0.105 0.000 1.151 81 S HN 1.515 nan 8.310 nan 0.000 0.510 82 G N -0.332 108.427 108.800 -0.067 0.000 2.677 82 G HA2 0.601 4.561 3.960 -0.000 0.000 0.291 82 G HA3 0.601 4.561 3.960 -0.000 0.000 0.291 82 G C -2.077 172.813 174.900 -0.017 0.000 1.435 82 G CA -0.509 44.567 45.100 -0.039 0.000 0.826 82 G HN 0.641 nan 8.290 nan 0.000 0.491 83 V N 1.040 120.952 119.914 -0.003 0.000 2.483 83 V HA 0.393 4.513 4.120 -0.000 0.000 0.297 83 V C 0.004 176.107 176.094 0.015 0.000 1.027 83 V CA -0.594 61.709 62.300 0.005 0.000 0.855 83 V CB 1.529 33.358 31.823 0.009 0.000 0.995 83 V HN 0.671 nan 8.190 nan 0.000 0.424 84 I N 5.776 126.353 120.570 0.013 0.000 2.505 84 I HA 0.105 4.275 4.170 -0.000 0.000 0.287 84 I C 1.120 177.251 176.117 0.023 0.000 1.104 84 I CA 0.065 61.374 61.300 0.016 0.000 1.387 84 I CB 0.913 38.916 38.000 0.005 0.000 1.404 84 I HN 0.604 nan 8.210 nan 0.000 0.528 85 M N 3.995 123.621 119.600 0.043 0.000 2.466 85 M HA 0.130 4.610 4.480 -0.000 0.000 0.265 85 M C 0.162 176.489 176.300 0.045 0.000 1.122 85 M CA 0.837 56.163 55.300 0.045 0.000 1.157 85 M CB -1.013 31.621 32.600 0.056 0.000 1.352 85 M HN 0.689 nan 8.290 nan 0.000 0.464 86 D N -2.442 117.997 120.400 0.064 0.000 2.615 86 D HA 0.170 4.810 4.640 -0.000 0.000 0.267 86 D C 0.291 176.619 176.300 0.047 0.000 1.236 86 D CA -0.590 53.445 54.000 0.059 0.000 0.839 86 D CB 0.791 41.637 40.800 0.076 0.000 1.380 86 D HN -0.239 nan 8.370 nan 0.000 0.433 87 Q N -0.259 119.559 119.800 0.031 0.000 2.297 87 Q HA -0.094 4.246 4.340 -0.000 0.000 0.208 87 Q C 1.485 177.478 176.000 -0.011 0.000 0.981 87 Q CA 1.133 56.939 55.803 0.006 0.000 0.876 87 Q CB -0.117 28.625 28.738 0.007 0.000 0.921 87 Q HN 0.501 nan 8.270 nan 0.000 0.446 88 R N -0.907 119.610 120.500 0.028 0.000 2.237 88 R HA -0.036 4.304 4.340 -0.000 0.000 0.219 88 R C 1.209 177.408 176.300 -0.168 0.000 1.080 88 R CA 0.707 56.799 56.100 -0.013 0.000 0.995 88 R CB 0.073 30.455 30.300 0.137 0.000 0.875 88 R HN 0.340 nan 8.270 nan 0.000 0.462 89 G N -0.319 108.396 108.800 -0.142 0.000 2.141 89 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.195 89 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.195 89 G C -0.463 174.276 174.900 -0.269 0.000 1.012 89 G CA -0.618 44.340 45.100 -0.238 0.000 0.696 89 G HN 0.269 nan 8.290 nan 0.000 0.508 90 Y N -0.342 119.923 120.300 -0.058 0.000 2.316 90 Y HA 0.651 5.201 4.550 -0.000 0.000 0.331 90 Y C 1.088 176.968 175.900 -0.034 0.000 1.083 90 Y CA -0.364 57.711 58.100 -0.041 0.000 1.206 90 Y CB 0.927 39.370 38.460 -0.029 0.000 1.195 90 Y HN 0.152 nan 8.280 nan 0.000 0.497 91 I N 4.965 125.607 120.570 0.119 0.000 2.466 91 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 91 I C -0.753 175.397 176.117 0.055 0.000 1.026 91 I CA -0.607 60.726 61.300 0.056 0.000 1.078 91 I CB 1.762 39.770 38.000 0.014 0.000 1.249 91 I HN 0.452 nan 8.210 nan 0.000 0.429 92 I N 4.973 125.566 120.570 0.038 0.000 2.365 92 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 92 I C 0.371 176.490 176.117 0.003 0.000 1.004 92 I CA 0.259 61.573 61.300 0.024 0.000 1.311 92 I CB 1.721 39.737 38.000 0.027 0.000 1.401 92 I HN 0.572 nan 8.210 nan 0.000 0.491 93 T N 4.238 118.785 114.554 -0.011 0.000 2.696 93 T HA 0.376 4.726 4.350 -0.000 0.000 0.291 93 T C -0.743 173.926 174.700 -0.053 0.000 1.095 93 T CA -0.763 61.310 62.100 -0.043 0.000 1.026 93 T CB 1.215 70.043 68.868 -0.067 0.000 1.390 93 T HN 0.602 nan 8.240 nan 0.000 0.513 94 N N 1.275 119.907 118.700 -0.113 0.000 2.518 94 N HA 0.278 5.018 4.740 -0.000 0.000 0.283 94 N C 1.055 176.469 175.510 -0.159 0.000 1.119 94 N CA -0.539 52.431 53.050 -0.133 0.000 0.983 94 N CB 1.263 39.598 38.487 -0.254 0.000 1.139 94 N HN 0.561 nan 8.380 nan 0.000 0.465 95 K N 1.633 122.004 120.400 -0.048 0.000 2.074 95 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 95 K C 1.756 178.348 176.600 -0.014 0.000 1.048 95 K CA 1.432 57.712 56.287 -0.012 0.000 0.926 95 K CB -0.103 32.421 32.500 0.039 0.000 0.713 95 K HN 0.726 nan 8.250 nan 0.000 0.444 96 H N -0.824 118.254 119.070 0.014 0.000 2.491 96 H HA -0.029 4.527 4.556 -0.000 0.000 0.290 96 H C 1.760 177.093 175.328 0.007 0.000 1.050 96 H CA 1.005 57.061 56.048 0.013 0.000 1.309 96 H CB -0.239 29.534 29.762 0.018 0.000 1.392 96 H HN 0.046 nan 8.280 nan 0.000 0.554 97 V N 2.044 121.694 119.914 -0.440 0.000 2.379 97 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 97 V C 2.524 178.554 176.094 -0.105 0.000 1.044 97 V CA 1.835 63.973 62.300 -0.270 0.000 1.036 97 V CB -0.416 31.214 31.823 -0.322 0.000 0.664 97 V HN 0.528 nan 8.190 nan 0.000 0.453 98 I N -2.647 117.875 120.570 -0.081 0.000 3.860 98 I HA 0.257 4.427 4.170 -0.000 0.000 0.319 98 I C 0.657 176.773 176.117 -0.002 0.000 1.279 98 I CA -0.500 60.781 61.300 -0.031 0.000 1.220 98 I CB -0.883 37.100 38.000 -0.027 0.000 1.027 98 I HN 0.016 nan 8.210 nan 0.000 0.428 99 N N 3.079 121.784 118.700 0.009 0.000 2.292 99 N HA -0.095 4.645 4.740 -0.000 0.000 0.258 99 N C 0.132 175.658 175.510 0.026 0.000 1.261 99 N CA 1.060 54.125 53.050 0.026 0.000 0.845 99 N CB -0.117 38.397 38.487 0.045 0.000 1.064 99 N HN 0.243 nan 8.380 nan 0.000 0.471 100 D N -1.427 118.987 120.400 0.023 0.000 3.012 100 D HA -0.188 4.452 4.640 -0.000 0.000 0.222 100 D C -0.373 175.939 176.300 0.021 0.000 1.167 100 D CA 1.036 55.049 54.000 0.022 0.000 0.854 100 D CB -1.297 39.518 40.800 0.024 0.000 1.107 100 D HN 0.655 nan 8.370 nan 0.000 0.421 101 A N 0.274 123.106 122.820 0.021 0.000 2.401 101 A HA 0.288 4.608 4.320 -0.000 0.000 0.259 101 A C 1.199 178.795 177.584 0.019 0.000 1.103 101 A CA 0.002 52.052 52.037 0.022 0.000 0.789 101 A CB 0.590 19.604 19.000 0.023 0.000 1.035 101 A HN 0.010 nan 8.150 nan 0.000 0.491 102 D N 0.174 120.585 120.400 0.019 0.000 2.240 102 D HA 0.016 4.656 4.640 -0.000 0.000 0.206 102 D C 0.506 176.816 176.300 0.018 0.000 0.963 102 D CA 1.139 55.148 54.000 0.015 0.000 0.863 102 D CB 0.411 41.217 40.800 0.010 0.000 0.973 102 D HN 0.696 nan 8.370 nan 0.000 0.501 103 Q N 0.525 120.339 119.800 0.023 0.000 2.289 103 Q HA 0.422 4.762 4.340 -0.000 0.000 0.270 103 Q C -1.540 174.486 176.000 0.043 0.000 1.038 103 Q CA -0.428 55.392 55.803 0.029 0.000 0.812 103 Q CB 2.061 30.814 28.738 0.025 0.000 1.300 103 Q HN -0.023 nan 8.270 nan 0.000 0.427 104 I N 4.619 125.217 120.570 0.046 0.000 2.339 104 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 104 I C -0.366 175.801 176.117 0.083 0.000 0.994 104 I CA -0.776 60.559 61.300 0.060 0.000 1.191 104 I CB 1.125 39.148 38.000 0.040 0.000 1.343 104 I HN 0.445 nan 8.210 nan 0.000 0.458 105 I N 7.106 127.752 120.570 0.127 0.000 2.412 105 I HA 0.403 4.573 4.170 -0.000 0.000 0.296 105 I C -0.059 176.178 176.117 0.201 0.000 0.987 105 I CA -0.815 60.581 61.300 0.159 0.000 1.180 105 I CB 1.834 39.931 38.000 0.161 0.000 1.340 105 I HN 0.154 nan 8.210 nan 0.000 0.455 106 V N 5.298 125.325 119.914 0.187 0.000 2.409 106 V HA 0.674 4.794 4.120 -0.000 0.000 0.291 106 V C 0.178 176.395 176.094 0.205 0.000 1.020 106 V CA -0.634 61.776 62.300 0.183 0.000 0.848 106 V CB 1.680 33.600 31.823 0.163 0.000 0.990 106 V HN 0.879 nan 8.190 nan 0.000 0.430 107 A N 6.050 128.986 122.820 0.193 0.000 2.303 107 A HA 0.865 5.185 4.320 -0.000 0.000 0.320 107 A C -0.912 176.745 177.584 0.122 0.000 1.192 107 A CA -0.437 51.691 52.037 0.152 0.000 0.821 107 A CB 0.750 19.875 19.000 0.209 0.000 1.188 107 A HN 0.660 nan 8.150 nan 0.000 0.492 108 L N 1.297 122.586 121.223 0.109 0.000 2.399 108 L HA 0.328 4.668 4.340 -0.000 0.000 0.265 108 L C 1.474 178.383 176.870 0.064 0.000 1.089 108 L CA -0.020 54.879 54.840 0.099 0.000 0.802 108 L CB 0.690 42.833 42.059 0.139 0.000 1.180 108 L HN 0.710 nan 8.230 nan 0.000 0.454 109 Q N 0.703 120.535 119.800 0.054 0.000 2.291 109 Q HA -0.132 4.208 4.340 -0.000 0.000 0.205 109 Q C 1.039 177.059 176.000 0.033 0.000 0.970 109 Q CA 0.938 56.765 55.803 0.040 0.000 0.876 109 Q CB -0.367 28.391 28.738 0.033 0.000 0.935 109 Q HN 0.795 nan 8.270 nan 0.000 0.455 110 D N -1.216 119.206 120.400 0.037 0.000 2.363 110 D HA 0.044 4.684 4.640 -0.000 0.000 0.226 110 D C 1.121 177.429 176.300 0.014 0.000 1.020 110 D CA 0.875 54.892 54.000 0.028 0.000 0.892 110 D CB -0.059 40.764 40.800 0.038 0.000 0.900 110 D HN 0.250 nan 8.370 nan 0.000 0.531 111 G N -0.058 108.746 108.800 0.007 0.000 2.195 111 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.224 111 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.224 111 G C 0.248 175.109 174.900 -0.066 0.000 0.990 111 G CA -0.255 44.833 45.100 -0.020 0.000 0.639 111 G HN 0.421 nan 8.290 nan 0.000 0.514 112 R N 0.131 120.584 120.500 -0.078 0.000 2.438 112 R HA 0.514 4.854 4.340 -0.000 0.000 0.287 112 R C -0.325 175.762 176.300 -0.356 0.000 1.077 112 R CA -0.029 55.923 56.100 -0.246 0.000 1.034 112 R CB 1.496 31.691 30.300 -0.176 0.000 0.993 112 R HN 0.110 nan 8.270 nan 0.000 0.459 113 V N 4.675 124.243 119.914 -0.578 0.000 2.588 113 V HA 0.491 4.611 4.120 -0.000 0.000 0.304 113 V C -0.747 174.952 176.094 -0.658 0.000 1.042 113 V CA -0.702 61.351 62.300 -0.412 0.000 0.877 113 V CB 1.344 33.050 31.823 -0.194 0.000 0.996 113 V HN 0.549 nan 8.190 nan 0.000 0.425 114 F N 1.221 121.181 119.950 0.016 0.000 2.577 114 F HA 0.521 5.048 4.527 -0.000 0.000 0.318 114 F C 0.244 176.050 175.800 0.010 0.000 1.065 114 F CA -0.779 57.224 58.000 0.005 0.000 0.929 114 F CB 1.904 40.901 39.000 -0.005 0.000 1.237 114 F HN 0.470 nan 8.300 nan 0.000 0.468 115 E N 1.603 121.922 120.200 0.198 0.000 2.259 115 E HA 0.607 4.957 4.350 -0.000 0.000 0.281 115 E C -1.029 175.633 176.600 0.103 0.000 1.037 115 E CA -0.494 55.977 56.400 0.118 0.000 0.854 115 E CB 1.039 30.784 29.700 0.073 0.000 1.051 115 E HN 0.706 nan 8.360 nan 0.000 0.409 116 A N 5.017 127.881 122.820 0.073 0.000 2.312 116 A HA 0.526 4.846 4.320 -0.000 0.000 0.328 116 A C -0.743 176.850 177.584 0.014 0.000 1.158 116 A CA -0.693 51.362 52.037 0.031 0.000 0.821 116 A CB 0.645 19.663 19.000 0.030 0.000 1.170 116 A HN 0.689 nan 8.150 nan 0.000 0.490 117 L N 2.385 123.602 121.223 -0.011 0.000 2.309 117 L HA 0.351 4.691 4.340 -0.000 0.000 0.282 117 L C -0.040 176.832 176.870 0.004 0.000 1.036 117 L CA -0.743 54.094 54.840 -0.005 0.000 0.806 117 L CB 1.389 43.438 42.059 -0.016 0.000 1.220 117 L HN 0.587 nan 8.230 nan 0.000 0.429 118 L N 4.065 125.297 121.223 0.014 0.000 2.385 118 L HA 0.097 4.437 4.340 -0.000 0.000 0.281 118 L C 0.801 177.691 176.870 0.033 0.000 1.106 118 L CA 0.284 55.137 54.840 0.022 0.000 0.856 118 L CB 1.467 43.537 42.059 0.018 0.000 1.186 118 L HN 0.552 nan 8.230 nan 0.000 0.453 119 V N 5.359 125.305 119.914 0.053 0.000 2.407 119 V HA 0.233 4.353 4.120 -0.000 0.000 0.245 119 V C 1.144 177.268 176.094 0.049 0.000 1.041 119 V CA 1.126 63.472 62.300 0.077 0.000 1.040 119 V CB -0.358 31.559 31.823 0.156 0.000 0.671 119 V HN 0.972 nan 8.190 nan 0.000 0.455 120 G N -0.722 108.101 108.800 0.038 0.000 2.338 120 G HA2 0.512 4.472 3.960 -0.000 0.000 0.295 120 G HA3 0.512 4.472 3.960 -0.000 0.000 0.295 120 G C -1.179 173.731 174.900 0.017 0.000 1.461 120 G CA 0.141 45.255 45.100 0.022 0.000 0.817 120 G HN 0.496 nan 8.290 nan 0.000 0.556 121 S N -0.793 114.914 115.700 0.011 0.000 2.588 121 S HA 0.779 5.249 4.470 -0.000 0.000 0.275 121 S C -1.949 172.655 174.600 0.007 0.000 1.130 121 S CA -0.810 57.396 58.200 0.010 0.000 0.855 121 S CB 2.745 65.952 63.200 0.013 0.000 1.116 121 S HN 0.771 nan 8.310 nan 0.000 0.472 122 D N 0.370 120.775 120.400 0.008 0.000 2.505 122 D HA 0.472 5.112 4.640 -0.000 0.000 0.250 122 D C 1.046 177.354 176.300 0.013 0.000 1.164 122 D CA -0.388 53.615 54.000 0.004 0.000 0.870 122 D CB 1.873 42.669 40.800 -0.007 0.000 1.160 122 D HN 0.470 nan 8.370 nan 0.000 0.549 123 S N 3.161 118.870 115.700 0.015 0.000 2.406 123 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 123 S C 2.031 176.643 174.600 0.020 0.000 1.020 123 S CA 0.199 58.414 58.200 0.024 0.000 0.965 123 S CB -0.289 62.924 63.200 0.021 0.000 0.798 123 S HN 0.561 nan 8.310 nan 0.000 0.488 124 L N 2.291 123.517 121.223 0.005 0.000 2.083 124 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 124 L C 2.407 179.269 176.870 -0.013 0.000 1.083 124 L CA 1.882 56.718 54.840 -0.006 0.000 0.752 124 L CB -0.489 41.559 42.059 -0.019 0.000 0.899 124 L HN 0.656 nan 8.230 nan 0.000 0.433 125 T N -5.995 108.551 114.554 -0.014 0.000 3.010 125 T HA 0.120 4.470 4.350 -0.000 0.000 0.257 125 T C 0.812 175.528 174.700 0.026 0.000 1.020 125 T CA 0.338 62.419 62.100 -0.031 0.000 0.938 125 T CB 0.165 69.000 68.868 -0.056 0.000 1.049 125 T HN 0.340 nan 8.240 nan 0.000 0.522 126 D N 0.280 120.714 120.400 0.056 0.000 2.945 126 D HA -0.141 4.499 4.640 -0.000 0.000 0.225 126 D C -0.604 175.742 176.300 0.077 0.000 1.158 126 D CA 0.404 54.465 54.000 0.102 0.000 0.805 126 D CB -1.913 38.998 40.800 0.184 0.000 1.098 126 D HN 0.580 nan 8.370 nan 0.000 0.426 127 L N -0.323 120.922 121.223 0.036 0.000 2.334 127 L HA 0.799 5.139 4.340 -0.000 0.000 0.275 127 L C 0.605 177.481 176.870 0.009 0.000 1.036 127 L CA -0.307 54.543 54.840 0.018 0.000 0.807 127 L CB 1.726 43.788 42.059 0.005 0.000 1.231 127 L HN 0.158 nan 8.230 nan 0.000 0.438 128 A N 2.625 125.445 122.820 0.001 0.000 2.435 128 A HA 0.812 5.132 4.320 -0.000 0.000 0.304 128 A C -1.206 176.385 177.584 0.012 0.000 1.064 128 A CA -0.503 51.535 52.037 0.003 0.000 0.727 128 A CB 1.911 20.907 19.000 -0.008 0.000 1.284 128 A HN 0.350 nan 8.150 nan 0.000 0.415 129 V N 2.628 122.559 119.914 0.027 0.000 2.459 129 V HA 0.513 4.633 4.120 -0.000 0.000 0.295 129 V C -0.215 175.920 176.094 0.069 0.000 1.029 129 V CA -0.294 62.041 62.300 0.058 0.000 0.874 129 V CB 1.238 33.105 31.823 0.074 0.000 0.985 129 V HN 0.772 nan 8.190 nan 0.000 0.438 130 L N 3.462 124.727 121.223 0.069 0.000 2.313 130 L HA 0.762 5.102 4.340 -0.000 0.000 0.268 130 L C -0.542 176.333 176.870 0.008 0.000 1.010 130 L CA -1.026 53.835 54.840 0.034 0.000 0.814 130 L CB 2.087 44.151 42.059 0.009 0.000 1.304 130 L HN 0.499 nan 8.230 nan 0.000 0.441 131 K N 2.246 122.600 120.400 -0.078 0.000 2.507 131 K HA 0.600 4.920 4.320 -0.000 0.000 0.251 131 K C -1.204 175.270 176.600 -0.210 0.000 0.943 131 K CA -0.358 55.777 56.287 -0.253 0.000 0.794 131 K CB 1.361 33.666 32.500 -0.325 0.000 1.188 131 K HN 0.547 nan 8.250 nan 0.000 0.428 132 I N 0.350 120.754 120.570 -0.276 0.000 2.562 132 I HA 0.633 4.803 4.170 -0.000 0.000 0.301 132 I C -0.733 175.177 176.117 -0.345 0.000 1.003 132 I CA -0.896 60.229 61.300 -0.291 0.000 1.127 132 I CB 2.069 39.821 38.000 -0.413 0.000 1.304 132 I HN 0.546 nan 8.210 nan 0.000 0.446 133 N N 4.410 122.943 118.700 -0.279 0.000 2.546 133 N HA 0.662 5.402 4.740 -0.000 0.000 0.238 133 N C -1.257 174.115 175.510 -0.230 0.000 0.984 133 N CA -0.254 52.669 53.050 -0.211 0.000 0.935 133 N CB 1.399 39.828 38.487 -0.097 0.000 1.122 133 N HN 0.914 nan 8.380 nan 0.000 0.510 134 A N 2.125 124.771 122.820 -0.291 0.000 2.365 134 A HA 0.506 4.826 4.320 -0.000 0.000 0.318 134 A C 1.142 178.694 177.584 -0.054 0.000 1.091 134 A CA -0.403 51.506 52.037 -0.214 0.000 0.763 134 A CB 0.723 19.433 19.000 -0.484 0.000 1.248 134 A HN 0.690 nan 8.150 nan 0.000 0.442 135 T N 0.426 115.007 114.554 0.045 0.000 2.852 135 T HA 0.211 4.561 4.350 -0.000 0.000 0.256 135 T C 1.225 175.941 174.700 0.027 0.000 1.038 135 T CA 0.917 63.036 62.100 0.033 0.000 1.141 135 T CB -0.700 68.198 68.868 0.049 0.000 0.869 135 T HN 1.113 nan 8.240 nan 0.000 0.439 136 G N 0.795 109.628 108.800 0.054 0.000 2.653 136 G HA2 0.478 4.438 3.960 -0.000 0.000 0.265 136 G HA3 0.478 4.438 3.960 -0.000 0.000 0.265 136 G C 0.400 175.312 174.900 0.021 0.000 1.237 136 G CA -0.423 44.703 45.100 0.044 0.000 0.946 136 G HN 0.607 nan 8.290 nan 0.000 0.522 137 G N -1.345 107.466 108.800 0.019 0.000 2.491 137 G HA2 0.427 4.387 3.960 -0.000 0.000 0.242 137 G HA3 0.427 4.387 3.960 -0.000 0.000 0.242 137 G C -0.208 174.698 174.900 0.011 0.000 1.266 137 G CA -0.428 44.677 45.100 0.008 0.000 0.844 137 G HN 0.503 nan 8.290 nan 0.000 0.571 138 L N 3.278 124.497 121.223 -0.008 0.000 2.322 138 L HA 0.392 4.732 4.340 -0.000 0.000 0.279 138 L C -1.729 175.143 176.870 0.005 0.000 1.036 138 L CA -1.971 52.865 54.840 -0.007 0.000 0.807 138 L CB 2.281 44.310 42.059 -0.051 0.000 1.226 138 L HN 0.381 nan 8.230 nan 0.000 0.433 139 P HA 0.187 nan 4.420 nan 0.000 0.276 139 P C -0.890 176.416 177.300 0.009 0.000 1.230 139 P CA -0.275 62.834 63.100 0.015 0.000 0.776 139 P CB 1.050 32.764 31.700 0.023 0.000 0.888 140 T N 0.084 114.642 114.554 0.005 0.000 2.908 140 T HA 0.507 4.857 4.350 -0.000 0.000 0.290 140 T C 0.057 174.756 174.700 -0.002 0.000 1.034 140 T CA -0.987 61.115 62.100 0.004 0.000 1.010 140 T CB 1.179 70.050 68.868 0.005 0.000 1.068 140 T HN 0.227 nan 8.240 nan 0.000 0.481 141 I N 2.876 123.443 120.570 -0.005 0.000 2.556 141 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 141 I C -2.312 173.784 176.117 -0.034 0.000 1.114 141 I CA -2.058 59.230 61.300 -0.020 0.000 1.418 141 I CB 0.501 38.489 38.000 -0.020 0.000 1.394 141 I HN 0.481 nan 8.210 nan 0.000 0.552 142 P HA 0.236 nan 4.420 nan 0.000 0.267 142 P C -1.126 176.106 177.300 -0.113 0.000 1.205 142 P CA 0.360 63.422 63.100 -0.064 0.000 0.765 142 P CB 0.200 31.863 31.700 -0.061 0.000 0.828 143 I N 2.828 123.334 120.570 -0.106 0.000 2.447 143 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 143 I C 0.045 176.087 176.117 -0.126 0.000 1.023 143 I CA -0.680 60.522 61.300 -0.163 0.000 1.083 143 I CB 1.853 39.816 38.000 -0.062 0.000 1.245 143 I HN 0.191 nan 8.210 nan 0.000 0.434 144 N N 4.982 123.559 118.700 -0.205 0.000 2.609 144 N HA 0.363 5.103 4.740 -0.000 0.000 0.234 144 N C 0.621 176.153 175.510 0.038 0.000 1.001 144 N CA -0.240 52.761 53.050 -0.081 0.000 0.926 144 N CB 1.809 40.246 38.487 -0.082 0.000 1.130 144 N HN 0.763 nan 8.380 nan 0.000 0.510 145 A N 3.795 126.699 122.820 0.139 0.000 2.125 145 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 145 A C 1.795 179.500 177.584 0.202 0.000 1.156 145 A CA 1.057 53.253 52.037 0.266 0.000 0.671 145 A CB -0.010 19.080 19.000 0.150 0.000 0.794 145 A HN 0.695 nan 8.150 nan 0.000 0.459 146 R N -1.396 119.182 120.500 0.130 0.000 2.334 146 R HA 0.112 4.452 4.340 -0.000 0.000 0.216 146 R C 0.419 176.778 176.300 0.098 0.000 0.905 146 R CA -0.273 55.882 56.100 0.092 0.000 1.064 146 R CB 0.112 30.446 30.300 0.056 0.000 1.046 146 R HN 0.253 nan 8.270 nan 0.000 0.508 147 R N 1.479 122.055 120.500 0.127 0.000 2.401 147 R HA 0.096 4.436 4.340 -0.000 0.000 0.299 147 R C -0.865 175.504 176.300 0.116 0.000 1.064 147 R CA 0.149 56.303 56.100 0.090 0.000 1.000 147 R CB 0.636 30.949 30.300 0.022 0.000 0.973 147 R HN -0.195 nan 8.270 nan 0.000 0.438 148 V N 8.822 128.729 119.914 -0.011 0.000 2.350 148 V HA 0.354 4.474 4.120 -0.000 0.000 0.276 148 V C -2.021 173.808 176.094 -0.442 0.000 1.028 148 V CA -2.032 60.174 62.300 -0.156 0.000 0.860 148 V CB 1.448 33.187 31.823 -0.139 0.000 0.990 148 V HN 0.830 nan 8.190 nan 0.000 0.453 149 P HA 0.285 nan 4.420 nan 0.000 0.271 149 P C -0.829 176.252 177.300 -0.365 0.000 1.220 149 P CA 0.120 63.095 63.100 -0.208 0.000 0.768 149 P CB 0.242 31.936 31.700 -0.010 0.000 0.848 150 H N 0.756 119.851 119.070 0.041 0.000 2.569 150 H HA 0.432 4.988 4.556 -0.000 0.000 0.357 150 H C 0.218 175.558 175.328 0.020 0.000 1.153 150 H CA -1.065 55.001 56.048 0.029 0.000 1.193 150 H CB 1.063 30.838 29.762 0.023 0.000 1.602 150 H HN 0.285 nan 8.280 nan 0.000 0.523 151 I N 2.148 122.810 120.570 0.153 0.000 2.668 151 I HA 0.019 4.189 4.170 -0.000 0.000 0.285 151 I C 1.222 177.379 176.117 0.066 0.000 1.168 151 I CA 1.345 62.693 61.300 0.080 0.000 1.424 151 I CB 0.237 38.273 38.000 0.061 0.000 1.377 151 I HN 1.103 nan 8.210 nan 0.000 0.560 152 G N 3.976 112.799 108.800 0.038 0.000 2.213 152 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.226 152 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.226 152 G C -0.005 174.910 174.900 0.024 0.000 0.992 152 G CA -0.520 44.595 45.100 0.025 0.000 0.632 152 G HN 0.581 nan 8.290 nan 0.000 0.511 153 D N 1.162 121.585 120.400 0.038 0.000 2.458 153 D HA 0.368 5.008 4.640 -0.000 0.000 0.243 153 D C 1.053 177.339 176.300 -0.025 0.000 1.146 153 D CA 0.097 54.111 54.000 0.023 0.000 0.877 153 D CB 1.449 42.269 40.800 0.033 0.000 1.176 153 D HN 0.226 nan 8.370 nan 0.000 0.461 154 V N 3.211 123.094 119.914 -0.052 0.000 2.599 154 V HA 0.153 4.273 4.120 -0.000 0.000 0.300 154 V C 0.644 176.633 176.094 -0.176 0.000 1.034 154 V CA -0.042 62.170 62.300 -0.146 0.000 1.115 154 V CB 0.715 32.404 31.823 -0.224 0.000 0.934 154 V HN 0.368 nan 8.190 nan 0.000 0.485 155 V N 3.945 123.748 119.914 -0.185 0.000 2.962 155 V HA 0.741 4.861 4.120 -0.000 0.000 0.313 155 V C -0.835 175.157 176.094 -0.170 0.000 1.099 155 V CA -1.019 61.190 62.300 -0.151 0.000 0.971 155 V CB 2.084 33.857 31.823 -0.083 0.000 1.028 155 V HN 0.598 nan 8.190 nan 0.000 0.430 156 L N 2.920 124.064 121.223 -0.132 0.000 2.341 156 L HA 0.916 5.256 4.340 -0.000 0.000 0.278 156 L C 0.300 177.137 176.870 -0.055 0.000 1.005 156 L CA -0.844 53.938 54.840 -0.097 0.000 0.818 156 L CB 1.888 43.897 42.059 -0.082 0.000 1.259 156 L HN 0.951 nan 8.230 nan 0.000 0.418 157 A N 4.663 127.459 122.820 -0.040 0.000 2.290 157 A HA 0.829 5.149 4.320 -0.000 0.000 0.310 157 A C -0.522 177.053 177.584 -0.016 0.000 1.202 157 A CA -0.355 51.667 52.037 -0.024 0.000 0.837 157 A CB 0.366 19.354 19.000 -0.021 0.000 1.139 157 A HN 0.674 nan 8.150 nan 0.000 0.509 158 I N 2.309 122.870 120.570 -0.014 0.000 2.418 158 I HA 0.684 4.854 4.170 -0.000 0.000 0.287 158 I C 0.571 176.677 176.117 -0.019 0.000 1.008 158 I CA -0.167 61.126 61.300 -0.011 0.000 1.104 158 I CB 2.099 40.094 38.000 -0.009 0.000 1.264 158 I HN 0.836 nan 8.210 nan 0.000 0.438 159 G N 3.867 112.654 108.800 -0.022 0.000 2.489 159 G HA2 0.193 4.153 3.960 -0.000 0.000 0.305 159 G HA3 0.193 4.153 3.960 -0.000 0.000 0.305 159 G C -1.817 173.057 174.900 -0.042 0.000 1.311 159 G CA -0.550 44.524 45.100 -0.043 0.000 0.813 159 G HN 0.441 nan 8.290 nan 0.000 0.480 160 N N 1.589 120.243 118.700 -0.076 0.000 3.012 160 N HA 0.443 5.183 4.740 -0.000 0.000 0.270 160 N C -2.565 172.895 175.510 -0.083 0.000 1.469 160 N CA -1.733 51.278 53.050 -0.064 0.000 0.928 160 N CB 1.471 39.902 38.487 -0.093 0.000 1.219 160 N HN 0.235 nan 8.380 nan 0.000 0.492 161 P HA 0.075 nan 4.420 nan 0.000 0.276 161 P C -0.469 176.859 177.300 0.046 0.000 1.235 161 P CA 0.262 63.301 63.100 -0.101 0.000 0.772 161 P CB 0.231 31.924 31.700 -0.012 0.000 0.871 162 Y N 0.661 121.004 120.300 0.073 0.000 4.324 162 Y HA -0.314 4.236 4.550 -0.000 0.000 0.224 162 Y C 1.189 177.143 175.900 0.090 0.000 1.113 162 Y CA 0.893 59.062 58.100 0.115 0.000 1.887 162 Y CB -2.806 35.711 38.460 0.095 0.000 1.602 162 Y HN 0.458 nan 8.280 nan 0.000 0.654 163 N N -0.417 118.373 118.700 0.151 0.000 2.721 163 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 163 N C 0.403 175.998 175.510 0.141 0.000 1.072 163 N CA 1.300 54.437 53.050 0.145 0.000 0.710 163 N CB -1.097 37.507 38.487 0.195 0.000 0.993 163 N HN 0.710 nan 8.380 nan 0.000 0.547 164 L N -1.173 120.130 121.223 0.134 0.000 2.478 164 L HA 0.224 4.564 4.340 -0.000 0.000 0.223 164 L C 1.509 178.428 176.870 0.082 0.000 1.140 164 L CA 0.740 55.645 54.840 0.108 0.000 0.842 164 L CB -0.383 41.745 42.059 0.115 0.000 0.953 164 L HN 0.506 nan 8.230 nan 0.000 0.452 165 G N -0.159 108.688 108.800 0.079 0.000 2.570 165 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 165 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 165 G C -0.683 174.243 174.900 0.044 0.000 1.257 165 G CA -0.793 44.344 45.100 0.063 0.000 0.846 165 G HN 0.075 nan 8.290 nan 0.000 0.627 166 Q N -0.187 119.633 119.800 0.034 0.000 2.283 166 Q HA 0.396 4.736 4.340 -0.000 0.000 0.301 166 Q C -0.155 175.860 176.000 0.025 0.000 1.063 166 Q CA 1.051 56.866 55.803 0.021 0.000 0.952 166 Q CB 0.165 28.915 28.738 0.020 0.000 1.166 166 Q HN 0.592 nan 8.270 nan 0.000 0.381 167 T N 5.272 119.838 114.554 0.019 0.000 2.861 167 T HA 0.490 4.840 4.350 -0.000 0.000 0.287 167 T C -0.749 173.962 174.700 0.018 0.000 1.003 167 T CA -0.644 61.471 62.100 0.026 0.000 0.977 167 T CB 0.762 69.651 68.868 0.036 0.000 0.996 167 T HN 0.425 nan 8.240 nan 0.000 0.448 168 I N 4.136 124.719 120.570 0.022 0.000 2.354 168 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 168 I C 0.779 176.907 176.117 0.018 0.000 0.989 168 I CA -0.712 60.599 61.300 0.018 0.000 1.188 168 I CB 0.939 38.955 38.000 0.027 0.000 1.342 168 I HN 0.717 nan 8.210 nan 0.000 0.457 169 T N 3.039 117.596 114.554 0.005 0.000 2.908 169 T HA 0.552 4.902 4.350 -0.000 0.000 0.290 169 T C -0.534 174.152 174.700 -0.024 0.000 1.034 169 T CA -0.821 61.279 62.100 0.001 0.000 1.010 169 T CB 2.978 71.848 68.868 0.004 0.000 1.068 169 T HN 0.560 nan 8.240 nan 0.000 0.481 170 Q N 0.751 120.534 119.800 -0.028 0.000 2.353 170 Q HA 0.656 4.996 4.340 -0.000 0.000 0.268 170 Q C -0.636 175.324 176.000 -0.067 0.000 1.045 170 Q CA -0.577 55.182 55.803 -0.074 0.000 0.811 170 Q CB 1.733 30.434 28.738 -0.062 0.000 1.305 170 Q HN 1.149 nan 8.270 nan 0.000 0.447 171 G N 2.671 111.412 108.800 -0.097 0.000 2.772 171 G HA2 0.638 4.598 3.960 -0.000 0.000 0.284 171 G HA3 0.638 4.598 3.960 -0.000 0.000 0.284 171 G C -1.079 173.766 174.900 -0.091 0.000 1.217 171 G CA -0.313 44.741 45.100 -0.076 0.000 0.831 171 G HN 0.727 nan 8.290 nan 0.000 0.523 172 I N -2.328 118.200 120.570 -0.069 0.000 3.174 172 I HA 0.670 4.840 4.170 -0.000 0.000 0.313 172 I C -0.886 175.204 176.117 -0.046 0.000 1.155 172 I CA -1.458 59.808 61.300 -0.057 0.000 0.977 172 I CB 2.300 40.278 38.000 -0.036 0.000 1.248 172 I HN 0.373 nan 8.210 nan 0.000 0.453 173 I N 2.488 123.043 120.570 -0.025 0.000 2.505 173 I HA 0.087 4.257 4.170 -0.000 0.000 0.287 173 I C 0.916 177.026 176.117 -0.011 0.000 1.104 173 I CA 0.451 61.745 61.300 -0.010 0.000 1.387 173 I CB 1.240 39.249 38.000 0.015 0.000 1.404 173 I HN 0.660 nan 8.210 nan 0.000 0.528 174 S N 4.640 120.322 115.700 -0.030 0.000 2.439 174 S HA 0.347 4.817 4.470 -0.000 0.000 0.224 174 S C 0.503 175.096 174.600 -0.011 0.000 1.029 174 S CA 0.400 58.578 58.200 -0.037 0.000 0.946 174 S CB 0.317 63.466 63.200 -0.085 0.000 0.797 174 S HN 0.809 nan 8.310 nan 0.000 0.504 175 A N 0.613 123.440 122.820 0.012 0.000 2.586 175 A HA 0.619 4.939 4.320 -0.000 0.000 0.291 175 A C -0.664 176.967 177.584 0.078 0.000 1.062 175 A CA -0.640 51.425 52.037 0.046 0.000 0.666 175 A CB 0.716 19.748 19.000 0.054 0.000 1.281 175 A HN 0.206 nan 8.150 nan 0.000 0.421 176 T N -2.206 112.398 114.554 0.084 0.000 2.916 176 T HA 0.681 5.031 4.350 -0.000 0.000 0.292 176 T C 0.769 175.525 174.700 0.093 0.000 1.055 176 T CA 0.196 62.350 62.100 0.091 0.000 1.009 176 T CB 1.340 70.244 68.868 0.060 0.000 1.118 176 T HN 2.651 nan 8.240 nan 0.000 0.497 177 G N 1.559 110.413 108.800 0.091 0.000 2.246 177 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.273 177 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.273 177 G C 0.030 174.993 174.900 0.104 0.000 1.055 177 G CA -0.329 44.813 45.100 0.070 0.000 0.851 177 G HN 0.779 nan 8.290 nan 0.000 0.500 178 R N -0.185 120.426 120.500 0.185 0.000 2.428 178 R HA 0.473 4.813 4.340 -0.000 0.000 0.294 178 R C 1.906 178.342 176.300 0.227 0.000 1.000 178 R CA -0.520 55.706 56.100 0.210 0.000 0.960 178 R CB 0.741 31.240 30.300 0.332 0.000 1.076 178 R HN 0.563 nan 8.270 nan 0.000 0.475 179 I N -1.176 119.463 120.570 0.116 0.000 3.291 179 I HA 0.136 4.306 4.170 -0.000 0.000 0.279 179 I C 0.971 177.085 176.117 -0.006 0.000 1.294 179 I CA 0.711 62.076 61.300 0.108 0.000 1.428 179 I CB -0.098 37.927 38.000 0.042 0.000 1.070 179 I HN 0.778 nan 8.210 nan 0.000 0.478 180 G N 2.324 110.874 108.800 -0.416 0.000 2.552 180 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.267 180 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.267 180 G C 0.222 174.686 174.900 -0.727 0.000 1.174 180 G CA 0.270 44.544 45.100 -1.376 0.000 0.955 180 G HN 0.310 nan 8.290 nan 0.000 0.546 181 L N 1.605 122.533 121.223 -0.491 0.000 2.554 181 L HA 0.308 4.648 4.340 -0.000 0.000 0.225 181 L C 1.115 177.916 176.870 -0.114 0.000 1.104 181 L CA 0.821 55.546 54.840 -0.192 0.000 0.866 181 L CB -0.336 41.580 42.059 -0.238 0.000 1.047 181 L HN 0.865 nan 8.230 nan 0.000 0.468 189 F N 1.219 121.198 119.950 0.048 0.000 2.397 189 F HA 0.530 5.057 4.527 -0.000 0.000 0.331 189 F C 0.845 176.732 175.800 0.144 0.000 1.090 189 F CA -0.750 57.322 58.000 0.119 0.000 1.065 189 F CB 1.057 40.180 39.000 0.204 0.000 1.184 189 F HN 0.140 nan 8.300 nan 0.000 0.499 190 L N 2.482 123.910 121.223 0.343 0.000 2.349 190 L HA 0.279 4.619 4.340 -0.000 0.000 0.275 190 L C -0.076 176.949 176.870 0.259 0.000 1.115 190 L CA -0.300 54.681 54.840 0.236 0.000 0.820 190 L CB 0.848 42.999 42.059 0.154 0.000 1.135 190 L HN 0.597 nan 8.230 nan 0.000 0.445 191 Q N 1.862 121.738 119.800 0.128 0.000 2.245 191 Q HA 0.469 4.809 4.340 -0.000 0.000 0.256 191 Q C -0.920 175.001 176.000 -0.132 0.000 0.942 191 Q CA -0.349 55.390 55.803 -0.107 0.000 0.896 191 Q CB 2.095 30.753 28.738 -0.134 0.000 1.272 191 Q HN 0.647 nan 8.270 nan 0.000 0.442 192 T N 0.801 115.222 114.554 -0.223 0.000 2.900 192 T HA 0.215 4.565 4.350 -0.000 0.000 0.303 192 T C -0.741 173.858 174.700 -0.168 0.000 1.142 192 T CA -0.588 61.425 62.100 -0.145 0.000 1.007 192 T CB 1.064 69.880 68.868 -0.086 0.000 1.156 192 T HN 0.777 nan 8.240 nan 0.000 0.490 193 D N 1.531 121.862 120.400 -0.115 0.000 2.363 193 D HA 0.261 4.901 4.640 -0.000 0.000 0.214 193 D C 0.717 176.977 176.300 -0.067 0.000 1.093 193 D CA -0.304 53.639 54.000 -0.095 0.000 0.837 193 D CB -0.169 40.585 40.800 -0.078 0.000 0.948 193 D HN 0.602 nan 8.370 nan 0.000 0.507 194 A N 0.622 123.402 122.820 -0.067 0.000 2.522 194 A HA 0.291 4.611 4.320 -0.000 0.000 0.256 194 A C 0.609 178.171 177.584 -0.038 0.000 1.086 194 A CA -0.247 51.760 52.037 -0.050 0.000 0.763 194 A CB -0.039 18.929 19.000 -0.054 0.000 1.024 194 A HN 0.157 nan 8.150 nan 0.000 0.502 195 S N 2.203 117.892 115.700 -0.019 0.000 2.546 195 S HA 0.204 4.674 4.470 -0.000 0.000 0.290 195 S C 0.077 174.679 174.600 0.003 0.000 1.262 195 S CA 0.286 58.485 58.200 -0.001 0.000 1.083 195 S CB -0.273 62.938 63.200 0.018 0.000 0.859 195 S HN 0.469 nan 8.310 nan 0.000 0.495 196 I N 4.559 125.131 120.570 0.004 0.000 2.465 196 I HA 0.480 4.650 4.170 -0.000 0.000 0.291 196 I C 0.189 176.315 176.117 0.015 0.000 1.014 196 I CA -0.691 60.609 61.300 0.001 0.000 1.093 196 I CB 1.703 39.699 38.000 -0.007 0.000 1.267 196 I HN 0.534 nan 8.210 nan 0.000 0.431 197 N N 2.222 120.915 118.700 -0.013 0.000 2.629 197 N HA 0.211 4.951 4.740 -0.000 0.000 0.279 197 N C -0.830 174.581 175.510 -0.165 0.000 1.344 197 N CA -0.753 52.272 53.050 -0.042 0.000 0.789 197 N CB 1.312 39.810 38.487 0.018 0.000 1.508 197 N HN 0.539 nan 8.380 nan 0.000 0.516 198 H N -0.342 118.493 119.070 -0.391 0.000 3.157 198 H HA 0.227 4.783 4.556 0.000 0.000 0.299 198 H C 1.241 176.308 175.328 -0.436 0.000 0.961 198 H CA 2.202 58.013 56.048 -0.394 0.000 1.428 198 H CB -0.272 29.227 29.762 -0.438 0.000 1.459 198 H HN 0.841 nan 8.280 nan 0.000 0.566 199 G N 3.176 111.561 108.800 -0.692 0.000 2.238 199 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 199 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 199 G C 0.409 175.148 174.900 -0.269 0.000 0.996 199 G CA 0.061 44.874 45.100 -0.479 0.000 0.632 199 G HN 0.737 nan 8.290 nan 0.000 0.503 203 G N 0.186 108.969 108.800 -0.029 0.000 2.563 203 G HA2 0.679 4.639 3.960 -0.000 0.000 0.283 203 G HA3 0.679 4.639 3.960 -0.000 0.000 0.283 203 G C 0.106 175.006 174.900 0.000 0.000 1.309 203 G CA 0.322 45.409 45.100 -0.022 0.000 1.022 203 G HN 1.033 nan 8.290 nan 0.000 0.501 204 A N -0.993 121.825 122.820 -0.003 0.000 2.305 204 A HA 0.640 4.960 4.320 -0.000 0.000 0.322 204 A C -0.904 176.679 177.584 -0.001 0.000 1.187 204 A CA -0.458 51.580 52.037 0.002 0.000 0.825 204 A CB 1.394 20.389 19.000 -0.009 0.000 1.164 204 A HN 0.711 nan 8.150 nan 0.000 0.498 205 L N 3.761 124.989 121.223 0.007 0.000 2.305 205 L HA 0.657 4.997 4.340 -0.000 0.000 0.284 205 L C -0.249 176.606 176.870 -0.025 0.000 1.013 205 L CA -0.271 54.567 54.840 -0.004 0.000 0.819 205 L CB 1.547 43.618 42.059 0.020 0.000 1.227 205 L HN 0.744 nan 8.230 nan 0.000 0.417 206 V N 2.282 122.168 119.914 -0.046 0.000 2.960 206 V HA 0.749 4.869 4.120 -0.000 0.000 0.315 206 V C -0.271 175.777 176.094 -0.077 0.000 1.087 206 V CA -0.813 61.446 62.300 -0.069 0.000 0.982 206 V CB 1.753 33.538 31.823 -0.063 0.000 1.039 206 V HN 0.888 nan 8.190 nan 0.000 0.437 207 N N 1.526 120.177 118.700 -0.082 0.000 2.374 207 N HA 0.212 4.952 4.740 -0.000 0.000 0.284 207 N C 1.183 176.656 175.510 -0.062 0.000 1.280 207 N CA 0.078 53.083 53.050 -0.075 0.000 0.963 207 N CB 0.164 38.617 38.487 -0.056 0.000 1.141 207 N HN 0.973 nan 8.380 nan 0.000 0.565 208 S N -1.462 114.215 115.700 -0.039 0.000 2.547 208 S HA -0.004 4.466 4.470 -0.000 0.000 0.235 208 S C 1.331 175.971 174.600 0.067 0.000 0.980 208 S CA 0.288 58.515 58.200 0.045 0.000 0.941 208 S CB -0.729 62.558 63.200 0.145 0.000 0.763 208 S HN 0.524 nan 8.310 nan 0.000 0.532 209 L N 0.331 121.565 121.223 0.018 0.000 2.585 209 L HA 0.370 4.710 4.340 -0.000 0.000 0.226 209 L C 1.909 178.773 176.870 -0.010 0.000 1.113 209 L CA 0.365 55.211 54.840 0.009 0.000 0.876 209 L CB -0.536 41.520 42.059 -0.006 0.000 1.072 209 L HN 0.557 nan 8.230 nan 0.000 0.468 210 G N 0.499 109.287 108.800 -0.022 0.000 2.176 210 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 210 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 210 G C 0.058 174.916 174.900 -0.070 0.000 0.979 210 G CA -0.217 44.863 45.100 -0.034 0.000 0.641 210 G HN 0.456 nan 8.290 nan 0.000 0.530 211 E N -0.024 120.116 120.200 -0.099 0.000 2.338 211 E HA 0.446 4.796 4.350 -0.000 0.000 0.272 211 E C 0.377 176.838 176.600 -0.231 0.000 1.029 211 E CA -0.778 55.517 56.400 -0.175 0.000 0.872 211 E CB 1.440 31.022 29.700 -0.197 0.000 1.015 211 E HN 0.251 nan 8.360 nan 0.000 0.417 212 L N 3.903 124.945 121.223 -0.301 0.000 2.462 212 L HA -0.053 4.287 4.340 -0.000 0.000 0.272 212 L C 0.514 177.122 176.870 -0.436 0.000 1.166 212 L CA 0.701 55.370 54.840 -0.285 0.000 0.880 212 L CB 0.357 42.289 42.059 -0.212 0.000 1.142 212 L HN 0.722 nan 8.230 nan 0.000 0.473 213 M N 3.429 122.949 119.600 -0.134 0.000 2.657 213 M HA 0.417 4.897 4.480 -0.000 0.000 0.262 213 M C 0.810 177.260 176.300 0.250 0.000 1.213 213 M CA 0.731 56.070 55.300 0.065 0.000 1.182 213 M CB -0.216 32.405 32.600 0.034 0.000 1.303 213 M HN 0.701 nan 8.290 nan 0.000 0.501 214 G N 0.120 109.007 108.800 0.145 0.000 2.495 214 G HA2 0.511 4.471 3.960 -0.000 0.000 0.294 214 G HA3 0.511 4.471 3.960 -0.000 0.000 0.294 214 G C -1.678 173.287 174.900 0.109 0.000 1.397 214 G CA -0.597 44.597 45.100 0.157 0.000 0.790 214 G HN -0.014 nan 8.290 nan 0.000 0.486 215 I N 2.097 122.735 120.570 0.114 0.000 2.354 215 I HA 0.284 4.454 4.170 -0.000 0.000 0.286 215 I C -0.434 175.757 176.117 0.123 0.000 1.007 215 I CA -1.320 60.036 61.300 0.093 0.000 1.167 215 I CB 0.898 38.945 38.000 0.078 0.000 1.320 215 I HN 0.301 nan 8.210 nan 0.000 0.458 216 N N 4.801 123.556 118.700 0.093 0.000 2.454 216 N HA 0.136 4.876 4.740 -0.000 0.000 0.260 216 N C 0.759 176.346 175.510 0.128 0.000 1.218 216 N CA 0.393 53.505 53.050 0.103 0.000 0.904 216 N CB 1.287 39.803 38.487 0.050 0.000 1.065 216 N HN 0.564 nan 8.380 nan 0.000 0.462 217 T N 0.850 115.513 114.554 0.181 0.000 3.340 217 T HA 0.271 4.621 4.350 -0.000 0.000 0.272 217 T C 0.431 175.237 174.700 0.176 0.000 0.965 217 T CA 0.112 62.351 62.100 0.230 0.000 1.040 217 T CB 0.584 69.665 68.868 0.357 0.000 1.183 217 T HN 0.224 nan 8.240 nan 0.000 0.478 218 L N 0.735 122.030 121.223 0.121 0.000 2.371 218 L HA 0.763 5.103 4.340 -0.000 0.000 0.262 218 L C -0.949 176.005 176.870 0.141 0.000 1.006 218 L CA -0.799 54.087 54.840 0.077 0.000 0.818 218 L CB 2.410 44.438 42.059 -0.051 0.000 1.354 218 L HN 0.038 nan 8.230 nan 0.000 0.415 219 S N 0.902 116.672 115.700 0.116 0.000 2.561 219 S HA 0.486 4.956 4.470 -0.000 0.000 0.303 219 S C -0.988 173.717 174.600 0.175 0.000 1.110 219 S CA -0.478 57.798 58.200 0.126 0.000 1.034 219 S CB 0.709 63.950 63.200 0.068 0.000 1.010 219 S HN 0.370 nan 8.310 nan 0.000 0.482 220 F N 4.739 124.754 119.950 0.109 0.000 2.494 220 F HA 0.320 4.847 4.527 0.000 0.000 0.369 220 F C 0.334 176.162 175.800 0.047 0.000 1.098 220 F CA 0.710 58.782 58.000 0.120 0.000 1.154 220 F CB 0.191 39.290 39.000 0.166 0.000 1.103 220 F HN 0.551 nan 8.300 nan 0.000 0.549 228 T N 2.371 116.951 114.554 0.044 0.000 2.744 228 T HA 0.373 4.723 4.350 -0.000 0.000 0.291 228 T C -2.107 172.638 174.700 0.075 0.000 0.957 228 T CA -1.254 60.878 62.100 0.054 0.000 1.002 228 T CB 0.818 69.711 68.868 0.041 0.000 0.919 228 T HN -0.062 nan 8.240 nan 0.000 0.468 229 P HA 0.279 nan 4.420 nan 0.000 0.271 229 P C -0.394 176.961 177.300 0.092 0.000 1.216 229 P CA -0.373 62.816 63.100 0.147 0.000 0.771 229 P CB 0.698 32.603 31.700 0.342 0.000 0.864 230 E N 1.182 121.410 120.200 0.047 0.000 2.210 230 E HA 0.436 4.786 4.350 -0.000 0.000 0.266 230 E C 0.252 176.844 176.600 -0.012 0.000 0.883 230 E CA -0.648 55.765 56.400 0.021 0.000 0.761 230 E CB 0.841 30.549 29.700 0.014 0.000 1.156 230 E HN 0.691 nan 8.360 nan 0.000 0.412 231 G N 4.580 113.368 108.800 -0.020 0.000 2.221 231 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.265 231 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.265 231 G C -0.027 174.804 174.900 -0.116 0.000 1.041 231 G CA 0.438 45.503 45.100 -0.057 0.000 0.807 231 G HN 0.511 nan 8.290 nan 0.000 0.502 232 I N 0.905 121.403 120.570 -0.120 0.000 2.405 232 I HA 0.602 4.772 4.170 -0.000 0.000 0.280 232 I C 0.724 176.657 176.117 -0.308 0.000 1.027 232 I CA -0.319 60.827 61.300 -0.257 0.000 1.161 232 I CB 1.470 39.317 38.000 -0.254 0.000 1.300 232 I HN 0.206 nan 8.210 nan 0.000 0.463 233 G N 5.112 113.600 108.800 -0.520 0.000 2.619 233 G HA2 0.810 4.770 3.960 -0.000 0.000 0.296 233 G HA3 0.810 4.770 3.960 -0.000 0.000 0.296 233 G C -1.533 172.937 174.900 -0.717 0.000 1.334 233 G CA -0.391 44.454 45.100 -0.425 0.000 0.934 233 G HN 0.258 nan 8.290 nan 0.000 0.476 234 F N -0.025 119.886 119.950 -0.066 0.000 2.565 234 F HA 0.773 5.300 4.527 0.000 0.000 0.313 234 F C 0.384 176.236 175.800 0.086 0.000 1.091 234 F CA -0.773 57.174 58.000 -0.088 0.000 0.915 234 F CB 2.823 41.493 39.000 -0.550 0.000 1.208 234 F HN 0.704 nan 8.300 nan 0.000 0.453 235 A N 2.979 126.072 122.820 0.455 0.000 2.414 235 A HA 0.778 5.098 4.320 -0.000 0.000 0.306 235 A C -1.031 176.823 177.584 0.450 0.000 1.054 235 A CA -0.730 51.539 52.037 0.388 0.000 0.724 235 A CB 1.044 20.165 19.000 0.202 0.000 1.267 235 A HN 0.602 nan 8.150 nan 0.000 0.418 236 I N 2.449 123.184 120.570 0.275 0.000 2.533 236 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 236 I C -2.177 173.971 176.117 0.052 0.000 1.109 236 I CA -1.655 59.665 61.300 0.033 0.000 1.412 236 I CB 0.234 38.230 38.000 -0.007 0.000 1.396 236 I HN 0.309 nan 8.210 nan 0.000 0.543 237 P HA -0.034 nan 4.420 nan 0.000 0.266 237 P C 0.813 178.106 177.300 -0.012 0.000 1.195 237 P CA -0.023 63.078 63.100 0.002 0.000 0.768 237 P CB 0.250 31.889 31.700 -0.101 0.000 0.838 238 F N 1.715 121.653 119.950 -0.021 0.000 2.333 238 F HA -0.190 4.337 4.527 0.000 0.000 0.300 238 F C 1.507 177.288 175.800 -0.031 0.000 1.083 238 F CA 1.124 59.110 58.000 -0.023 0.000 1.395 238 F CB -1.128 37.860 39.000 -0.019 0.000 1.056 238 F HN 0.185 nan 8.300 nan 0.000 0.529 239 Q N 0.923 120.297 119.800 -0.710 0.000 2.083 239 Q HA -0.033 4.307 4.340 -0.000 0.000 0.198 239 Q C 2.162 178.015 176.000 -0.245 0.000 0.969 239 Q CA 1.465 56.945 55.803 -0.538 0.000 0.838 239 Q CB -0.622 27.752 28.738 -0.607 0.000 0.900 239 Q HN 0.529 nan 8.270 nan 0.000 0.436 240 L N 0.462 121.560 121.223 -0.208 0.000 2.056 240 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 240 L C 2.029 178.843 176.870 -0.093 0.000 1.078 240 L CA 1.934 56.690 54.840 -0.140 0.000 0.749 240 L CB -0.837 41.133 42.059 -0.149 0.000 0.901 240 L HN 0.184 nan 8.230 nan 0.000 0.433 241 A N -1.568 121.213 122.820 -0.064 0.000 1.902 241 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 241 A C 2.271 179.849 177.584 -0.010 0.000 1.181 241 A CA 2.247 54.274 52.037 -0.017 0.000 0.623 241 A CB -1.174 17.845 19.000 0.031 0.000 0.818 241 A HN 0.497 nan 8.150 nan 0.000 0.443 242 T N -0.147 114.405 114.554 -0.003 0.000 2.777 242 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 242 T C 1.944 176.623 174.700 -0.035 0.000 1.040 242 T CA 1.681 63.781 62.100 -0.000 0.000 1.141 242 T CB -0.166 68.722 68.868 0.034 0.000 0.868 242 T HN 0.530 nan 8.240 nan 0.000 0.444 243 K N 0.495 120.863 120.400 -0.054 0.000 2.057 243 K HA -0.001 4.319 4.320 -0.000 0.000 0.207 243 K C 2.187 178.754 176.600 -0.056 0.000 1.049 243 K CA 0.955 57.206 56.287 -0.059 0.000 0.931 243 K CB -0.168 32.289 32.500 -0.071 0.000 0.714 243 K HN 0.219 nan 8.250 nan 0.000 0.440 244 I N 1.437 121.975 120.570 -0.053 0.000 2.179 244 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 244 I C 2.463 178.553 176.117 -0.044 0.000 1.088 244 I CA 1.348 62.620 61.300 -0.046 0.000 1.357 244 I CB -0.820 37.155 38.000 -0.042 0.000 1.051 244 I HN 0.336 nan 8.210 nan 0.000 0.409 245 M N 0.769 120.344 119.600 -0.043 0.000 2.080 245 M HA -0.271 4.209 4.480 -0.000 0.000 0.260 245 M C 1.703 177.946 176.300 -0.095 0.000 1.068 245 M CA 2.054 57.322 55.300 -0.054 0.000 1.109 245 M CB -0.316 32.259 32.600 -0.041 0.000 1.342 245 M HN 0.145 nan 8.290 nan 0.000 0.405 246 D N 0.439 120.784 120.400 -0.093 0.000 2.178 246 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 246 D C 1.865 178.109 176.300 -0.094 0.000 0.980 246 D CA 1.266 55.200 54.000 -0.110 0.000 0.842 246 D CB -0.236 40.514 40.800 -0.083 0.000 0.948 246 D HN 0.503 nan 8.370 nan 0.000 0.472 247 K N 0.035 120.393 120.400 -0.070 0.000 2.116 247 K HA 0.049 4.369 4.320 -0.000 0.000 0.203 247 K C 2.272 178.842 176.600 -0.050 0.000 1.052 247 K CA 0.322 56.576 56.287 -0.055 0.000 0.952 247 K CB 0.098 32.572 32.500 -0.044 0.000 0.729 247 K HN 0.120 nan 8.250 nan 0.000 0.446 248 L N 0.661 121.854 121.223 -0.050 0.000 2.109 248 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 248 L C 2.215 179.061 176.870 -0.040 0.000 1.086 248 L CA 0.826 55.647 54.840 -0.033 0.000 0.760 248 L CB -0.276 41.772 42.059 -0.019 0.000 0.910 248 L HN 0.130 nan 8.230 nan 0.000 0.437 249 I N -0.345 120.167 120.570 -0.097 0.000 2.226 249 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 249 I C 2.849 178.912 176.117 -0.089 0.000 1.100 249 I CA 1.301 62.510 61.300 -0.151 0.000 1.374 249 I CB -0.263 37.491 38.000 -0.410 0.000 1.057 249 I HN 0.232 nan 8.210 nan 0.000 0.413 250 R N 0.818 121.268 120.500 -0.083 0.000 2.062 250 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 250 R C 1.277 177.560 176.300 -0.029 0.000 1.128 250 R CA 1.847 57.915 56.100 -0.053 0.000 0.960 250 R CB 0.074 30.342 30.300 -0.054 0.000 0.855 250 R HN 0.288 nan 8.270 nan 0.000 0.432 251 D N -1.903 118.481 120.400 -0.027 0.000 2.389 251 D HA 0.169 4.809 4.640 -0.000 0.000 0.206 251 D C 1.054 177.349 176.300 -0.007 0.000 1.055 251 D CA 0.852 54.842 54.000 -0.016 0.000 0.856 251 D CB 1.017 41.806 40.800 -0.017 0.000 0.957 251 D HN 0.504 nan 8.370 nan 0.000 0.509 252 G N 1.907 110.704 108.800 -0.005 0.000 2.245 252 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 252 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 252 G C 0.495 175.396 174.900 0.002 0.000 0.985 252 G CA 0.778 45.881 45.100 0.006 0.000 0.625 252 G HN 0.590 nan 8.290 nan 0.000 0.536 253 R N -2.142 118.355 120.500 -0.005 0.000 2.733 253 R HA 0.649 4.989 4.340 -0.000 0.000 0.272 253 R C -1.334 174.958 176.300 -0.013 0.000 1.029 253 R CA -0.835 55.261 56.100 -0.006 0.000 0.888 253 R CB 1.047 31.346 30.300 -0.003 0.000 1.251 253 R HN 0.328 nan 8.270 nan 0.000 0.464 254 V N 2.565 122.470 119.914 -0.014 0.000 2.334 254 V HA 0.314 4.434 4.120 -0.000 0.000 0.267 254 V C 0.168 176.252 176.094 -0.017 0.000 1.040 254 V CA -0.486 61.802 62.300 -0.019 0.000 0.866 254 V CB 0.656 32.465 31.823 -0.022 0.000 1.019 254 V HN 0.481 nan 8.190 nan 0.000 0.468 255 I N 6.393 126.953 120.570 -0.017 0.000 2.379 255 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 255 I C 0.716 176.823 176.117 -0.017 0.000 1.063 255 I CA 0.139 61.430 61.300 -0.015 0.000 1.351 255 I CB 0.320 38.311 38.000 -0.014 0.000 1.410 255 I HN 0.558 nan 8.210 nan 0.000 0.505 256 R N 0.000 120.491 120.500 -0.016 0.000 2.786 256 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 256 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 256 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 256 R HN 0.000 nan 8.270 nan 0.000 0.535