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 1a0t_1_P DATA FIRST_RESID 71 DATA SEQUENCE SGFEFHGYAR SGVIMNDSGA STKSGAYITP AGETGGAIGR LGNQADTYVE DATA SEQUENCE MNLEHKQTLD NGATTRFKVM VADGQTSYND WTASTSDLNV RQAFVELGNL DATA SEQUENCE PTFAGPFKGS TLWAGKRFDR DNFDIHWIDS DVVFLAGTGG GIYDVKWNDG DATA SEQUENCE LRSNFSLYGR NFGDIDDSSN SVQNYILTMN HFAGPLQMMV SGLRAKDNDE DATA SEQUENCE RKDSNGNLAK GDAANTGVHA LLGLHNDSFY GLRDGSSKTA LLYGHGLGAE DATA SEQUENCE VKGIGSDGAL RPGADTWRIA SYGTTPLSEN WSVAPAMLAQ RSKDRYADGD DATA SEQUENCE SYQWATFNLR LIQAINQNFA LAYEGSYQYM DLKPEGYNDR QAVNGSFYKL DATA SEQUENCE TFAPTFKVGS IGDFFSRPEI RFYTSWMDWS KKLNNYASDD ALGSDGFNSG DATA SEQUENCE GEWSFGVQME TWF 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 71 S HA 0.000 nan 4.470 nan 0.000 0.327 71 S C 0.000 174.559 174.600 -0.068 0.000 1.055 71 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 71 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 72 G N 0.572 109.353 108.800 -0.032 0.000 3.054 72 G HA2 0.572 4.529 3.960 -0.005 0.000 0.201 72 G HA3 0.572 4.529 3.960 -0.005 0.000 0.201 72 G C -1.038 173.896 174.900 0.056 0.000 1.694 72 G CA -0.295 44.800 45.100 -0.008 0.000 0.742 72 G HN 0.847 nan 8.290 nan 0.000 0.790 73 F N 1.757 121.724 119.950 0.029 0.000 2.385 73 F HA 0.698 5.223 4.527 -0.004 0.000 0.336 73 F C -0.233 175.591 175.800 0.040 0.000 1.100 73 F CA -0.584 57.456 58.000 0.067 0.000 1.116 73 F CB 1.461 40.513 39.000 0.085 0.000 1.166 73 F HN 0.260 nan 8.300 nan 0.000 0.511 74 E N 5.286 124.884 120.200 -1.002 0.000 2.308 74 E HA 0.253 4.600 4.350 -0.005 0.000 0.275 74 E C -2.019 173.889 176.600 -1.153 0.000 0.890 74 E CA -0.861 55.022 56.400 -0.861 0.000 0.754 74 E CB 2.650 32.081 29.700 -0.449 0.000 1.207 74 E HN 0.505 nan 8.360 nan 0.000 0.426 75 F N 4.094 123.485 119.950 -0.932 0.000 2.427 75 F HA 0.415 4.939 4.527 -0.004 0.000 0.348 75 F C -1.013 174.604 175.800 -0.305 0.000 1.125 75 F CA -0.371 57.361 58.000 -0.447 0.000 0.989 75 F CB 0.565 39.583 39.000 0.031 0.000 1.165 75 F HN 0.439 nan 8.300 nan 0.000 0.442 76 H N 2.901 121.702 119.070 -0.449 0.000 2.855 76 H HA 0.898 5.451 4.556 -0.005 0.000 0.363 76 H C 0.069 174.868 175.328 -0.881 0.000 1.185 76 H CA -0.625 55.085 56.048 -0.565 0.000 1.174 76 H CB 1.782 31.349 29.762 -0.324 0.000 1.857 76 H HN 0.869 nan 8.280 nan 0.000 0.565 77 G N -0.523 107.670 108.800 -1.013 0.000 2.321 77 G HA2 0.303 4.260 3.960 -0.005 0.000 0.296 77 G HA3 0.303 4.260 3.960 -0.005 0.000 0.296 77 G C -2.473 172.110 174.900 -0.528 0.000 1.287 77 G CA -0.684 43.991 45.100 -0.709 0.000 0.846 77 G HN 0.501 nan 8.290 nan 0.000 0.508 78 Y N -0.112 120.040 120.300 -0.246 0.000 2.534 78 Y HA 0.780 5.328 4.550 -0.004 0.000 0.345 78 Y C -0.729 175.240 175.900 0.116 0.000 1.031 78 Y CA -0.237 57.882 58.100 0.031 0.000 1.022 78 Y CB 2.153 40.664 38.460 0.086 0.000 1.292 78 Y HN 1.652 nan 8.280 nan 0.000 0.459 79 A N 5.527 128.053 122.820 -0.489 0.000 2.532 79 A HA 0.720 5.037 4.320 -0.005 0.000 0.296 79 A C -1.748 175.654 177.584 -0.304 0.000 1.058 79 A CA -0.833 51.095 52.037 -0.181 0.000 0.729 79 A CB 1.301 20.315 19.000 0.022 0.000 1.285 79 A HN 0.946 nan 8.150 nan 0.000 0.396 80 R N 0.406 120.894 120.500 -0.019 0.000 2.750 80 R HA 0.919 5.256 4.340 -0.005 0.000 0.281 80 R C -0.946 175.427 176.300 0.122 0.000 0.972 80 R CA -0.248 55.889 56.100 0.062 0.000 0.912 80 R CB 2.080 32.519 30.300 0.232 0.000 1.187 80 R HN 1.104 nan 8.270 nan 0.000 0.464 81 S N 0.927 116.686 115.700 0.097 0.000 2.583 81 S HA 0.673 5.140 4.470 -0.005 0.000 0.294 81 S C -1.299 173.347 174.600 0.076 0.000 1.121 81 S CA 0.136 58.397 58.200 0.101 0.000 0.910 81 S CB 1.311 64.558 63.200 0.077 0.000 1.102 81 S HN 1.244 nan 8.310 nan 0.000 0.451 82 G N 1.663 110.518 108.800 0.092 0.000 0.000 82 G HA2 0.541 4.498 3.960 -0.005 0.000 0.000 82 G HA3 0.541 4.498 3.960 -0.005 0.000 0.000 82 G C -2.009 172.917 174.900 0.043 0.000 0.000 82 G CA -0.149 44.983 45.100 0.052 0.000 0.000 82 G HN 1.026 nan 8.290 nan 0.000 0.000 83 V N 0.388 120.304 119.914 0.003 0.000 2.715 83 V HA 0.749 4.866 4.120 -0.005 0.000 0.310 83 V C -0.404 175.827 176.094 0.228 0.000 1.054 83 V CA -0.594 61.694 62.300 -0.020 0.000 0.928 83 V CB 1.642 33.317 31.823 -0.247 0.000 1.007 83 V HN 0.610 nan 8.190 nan 0.000 0.437 84 I N 5.614 126.389 120.570 0.342 0.000 2.571 84 I HA 0.571 4.738 4.170 -0.005 0.000 0.289 84 I C -0.528 175.790 176.117 0.335 0.000 1.115 84 I CA -0.431 61.084 61.300 0.359 0.000 1.045 84 I CB 1.868 40.058 38.000 0.316 0.000 1.238 84 I HN 0.650 nan 8.210 nan 0.000 0.424 85 M N 3.869 123.674 119.600 0.342 0.000 2.593 85 M HA 0.596 5.073 4.480 -0.005 0.000 0.290 85 M C -1.441 175.101 176.300 0.403 0.000 1.244 85 M CA -0.744 54.752 55.300 0.325 0.000 0.857 85 M CB 2.373 35.144 32.600 0.284 0.000 1.738 85 M HN 0.503 nan 8.290 nan 0.000 0.461 86 N N 0.006 118.923 118.700 0.362 0.000 2.418 86 N HA 0.207 4.945 4.740 -0.005 0.000 0.283 86 N C -0.161 175.632 175.510 0.471 0.000 1.267 86 N CA 0.122 53.427 53.050 0.425 0.000 0.975 86 N CB -0.031 38.665 38.487 0.348 0.000 1.167 86 N HN 0.817 nan 8.380 nan 0.000 0.581 87 D N -2.419 118.280 120.400 0.498 0.000 2.392 87 D HA -0.040 4.597 4.640 -0.005 0.000 0.228 87 D C 0.055 176.463 176.300 0.181 0.000 1.003 87 D CA 0.562 54.793 54.000 0.385 0.000 0.917 87 D CB -0.217 40.814 40.800 0.386 0.000 0.890 87 D HN 0.358 nan 8.370 nan 0.000 0.532 88 S N -1.042 114.768 115.700 0.182 0.000 2.578 88 S HA 0.423 4.891 4.470 -0.005 0.000 0.231 88 S C 1.394 176.057 174.600 0.105 0.000 0.994 88 S CA -0.220 58.051 58.200 0.119 0.000 0.956 88 S CB 0.850 64.123 63.200 0.122 0.000 0.870 88 S HN 0.573 nan 8.310 nan 0.000 0.494 89 G N 1.545 110.421 108.800 0.126 0.000 2.198 89 G HA2 -0.031 3.926 3.960 -0.005 0.000 0.257 89 G HA3 -0.031 3.926 3.960 -0.005 0.000 0.257 89 G C -0.014 174.966 174.900 0.133 0.000 1.042 89 G CA 0.164 45.333 45.100 0.115 0.000 0.791 89 G HN 0.902 nan 8.290 nan 0.000 0.502 90 A N -0.781 122.134 122.820 0.159 0.000 2.530 90 A HA 0.977 5.294 4.320 -0.005 0.000 0.288 90 A C 0.542 178.225 177.584 0.165 0.000 1.172 90 A CA 0.477 52.602 52.037 0.146 0.000 0.733 90 A CB 0.728 19.801 19.000 0.122 0.000 1.320 90 A HN 1.860 nan 8.150 nan 0.000 0.419 91 S N 0.121 115.897 115.700 0.127 0.000 2.568 91 S HA 0.538 5.005 4.470 -0.005 0.000 0.282 91 S C 0.355 175.018 174.600 0.105 0.000 1.338 91 S CA 0.520 58.781 58.200 0.102 0.000 1.045 91 S CB 0.260 63.481 63.200 0.034 0.000 0.873 91 S HN 1.394 nan 8.310 nan 0.000 0.516 92 T N -0.929 113.668 114.554 0.071 0.000 2.696 92 T HA 0.598 4.945 4.350 -0.005 0.000 0.291 92 T C -1.192 173.385 174.700 -0.204 0.000 1.095 92 T CA -1.291 60.817 62.100 0.014 0.000 1.026 92 T CB 0.818 69.779 68.868 0.154 0.000 1.390 92 T HN 0.466 nan 8.240 nan 0.000 0.513 93 K N 1.400 121.424 120.400 -0.626 0.000 2.110 93 K HA 0.799 5.116 4.320 -0.005 0.000 0.263 93 K C -0.150 176.179 176.600 -0.452 0.000 0.975 93 K CA -0.516 55.356 56.287 -0.692 0.000 0.895 93 K CB 1.471 33.257 32.500 -1.190 0.000 1.060 93 K HN 0.999 nan 8.250 nan 0.000 0.448 94 S N -1.095 114.451 115.700 -0.256 0.000 2.588 94 S HA 0.842 5.309 4.470 -0.005 0.000 0.269 94 S C -0.452 174.071 174.600 -0.129 0.000 1.157 94 S CA -0.376 57.747 58.200 -0.128 0.000 0.824 94 S CB 2.064 65.242 63.200 -0.037 0.000 1.126 94 S HN 0.913 nan 8.310 nan 0.000 0.464 95 G N -0.480 108.252 108.800 -0.114 0.000 2.326 95 G HA2 0.580 4.537 3.960 -0.005 0.000 0.478 95 G HA3 0.580 4.537 3.960 -0.005 0.000 0.478 95 G C 0.322 175.109 174.900 -0.189 0.000 1.551 95 G CA -0.182 44.846 45.100 -0.121 0.000 0.946 95 G HN 1.701 nan 8.290 nan 0.000 0.671 96 A N 0.150 122.844 122.820 -0.210 0.000 2.121 96 A HA 0.260 4.577 4.320 -0.005 0.000 0.218 96 A C 1.156 178.303 177.584 -0.728 0.000 1.154 96 A CA 1.749 53.521 52.037 -0.442 0.000 0.679 96 A CB -0.264 18.444 19.000 -0.488 0.000 0.795 96 A HN 1.020 nan 8.150 nan 0.000 0.458 97 Y N -0.506 119.610 120.300 -0.306 0.000 2.696 97 Y HA 0.263 4.810 4.550 -0.005 0.000 0.260 97 Y C 1.508 177.195 175.900 -0.355 0.000 1.165 97 Y CA -0.483 57.410 58.100 -0.345 0.000 1.189 97 Y CB -0.246 38.036 38.460 -0.298 0.000 1.180 97 Y HN 0.421 nan 8.280 nan 0.000 0.538 98 I N -1.945 118.442 120.570 -0.305 0.000 2.546 98 I HA -0.027 4.140 4.170 -0.005 0.000 0.255 98 I C 1.258 177.127 176.117 -0.412 0.000 1.163 98 I CA 0.430 61.538 61.300 -0.321 0.000 1.457 98 I CB -0.644 37.167 38.000 -0.316 0.000 1.092 98 I HN 0.122 nan 8.210 nan 0.000 0.434 99 T N -0.902 113.298 114.554 -0.591 0.000 2.860 99 T HA 0.248 4.595 4.350 -0.005 0.000 0.299 99 T C -1.536 172.879 174.700 -0.475 0.000 1.045 99 T CA -1.209 60.510 62.100 -0.634 0.000 1.071 99 T CB 0.803 69.183 68.868 -0.812 0.000 0.985 99 T HN -0.064 nan 8.240 nan 0.000 0.537 100 P HA -0.073 nan 4.420 nan 0.000 0.216 100 P C 1.615 178.551 177.300 -0.607 0.000 1.150 100 P CA 1.563 64.277 63.100 -0.643 0.000 0.843 100 P CB -0.311 30.838 31.700 -0.917 0.000 0.787 101 A N -0.300 122.187 122.820 -0.555 0.000 2.019 101 A HA -0.071 4.246 4.320 -0.005 0.000 0.219 101 A C 2.448 179.651 177.584 -0.636 0.000 1.164 101 A CA 1.804 53.479 52.037 -0.603 0.000 0.644 101 A CB -1.830 16.710 19.000 -0.768 0.000 0.805 101 A HN 0.280 nan 8.150 nan 0.000 0.449 102 G N -0.087 108.416 108.800 -0.495 0.000 2.485 102 G HA2 -0.253 3.705 3.960 -0.005 0.000 0.221 102 G HA3 -0.253 3.705 3.960 -0.005 0.000 0.221 102 G C 1.308 176.139 174.900 -0.115 0.000 1.115 102 G CA 0.988 45.921 45.100 -0.278 0.000 0.751 102 G HN 0.715 nan 8.290 nan 0.000 0.567 103 E N -0.052 120.073 120.200 -0.125 0.000 2.268 103 E HA -0.075 4.272 4.350 -0.005 0.000 0.195 103 E C 2.092 178.670 176.600 -0.037 0.000 0.995 103 E CA 1.336 57.706 56.400 -0.051 0.000 0.836 103 E CB -0.076 29.660 29.700 0.060 0.000 0.763 103 E HN 0.595 nan 8.360 nan 0.000 0.491 104 T N -3.313 111.226 114.554 -0.025 0.000 3.174 104 T HA 0.440 4.787 4.350 -0.005 0.000 0.269 104 T C 1.160 175.991 174.700 0.218 0.000 1.017 104 T CA 0.124 62.274 62.100 0.083 0.000 0.899 104 T CB 1.029 69.963 68.868 0.110 0.000 1.077 104 T HN 0.223 nan 8.240 nan 0.000 0.552 105 G N 0.793 109.615 108.800 0.037 0.000 2.184 105 G HA2 -0.100 3.857 3.960 -0.005 0.000 0.206 105 G HA3 -0.100 3.857 3.960 -0.005 0.000 0.206 105 G C 0.629 175.306 174.900 -0.371 0.000 0.995 105 G CA -0.403 44.753 45.100 0.094 0.000 0.651 105 G HN 0.969 nan 8.290 nan 0.000 0.511 106 G N 1.162 109.237 108.800 -1.208 0.000 2.909 106 G HA2 0.595 4.552 3.960 -0.005 0.000 0.269 106 G HA3 0.595 4.552 3.960 -0.005 0.000 0.269 106 G C 0.754 175.039 174.900 -1.025 0.000 0.726 106 G CA 1.214 45.167 45.100 -1.911 0.000 2.082 106 G HN 1.571 nan 8.290 nan 0.000 0.588 107 A N 1.317 123.625 122.820 -0.852 0.000 2.425 107 A HA 0.644 4.961 4.320 -0.005 0.000 0.242 107 A C 0.581 177.799 177.584 -0.609 0.000 1.077 107 A CA -0.182 51.270 52.037 -0.974 0.000 0.781 107 A CB 0.314 18.749 19.000 -0.942 0.000 1.020 107 A HN 1.054 nan 8.150 nan 0.000 0.494 108 I N -1.417 118.818 120.570 -0.559 0.000 3.294 108 I HA 0.820 4.987 4.170 -0.005 0.000 0.311 108 I C 0.643 176.619 176.117 -0.236 0.000 1.111 108 I CA -1.233 59.870 61.300 -0.329 0.000 0.976 108 I CB 1.280 39.090 38.000 -0.316 0.000 1.260 108 I HN 0.680 nan 8.210 nan 0.000 0.474 109 G N 0.790 109.526 108.800 -0.107 0.000 2.391 109 G HA2 0.152 4.109 3.960 -0.005 0.000 0.234 109 G HA3 0.152 4.109 3.960 -0.005 0.000 0.234 109 G C 0.504 175.350 174.900 -0.090 0.000 1.284 109 G CA -0.165 44.900 45.100 -0.059 0.000 0.873 109 G HN 0.955 nan 8.290 nan 0.000 0.549 110 R N 1.729 122.177 120.500 -0.086 0.000 2.334 110 R HA 0.246 4.584 4.340 -0.005 0.000 0.212 110 R C 0.906 177.151 176.300 -0.091 0.000 0.897 110 R CA -0.524 55.511 56.100 -0.107 0.000 1.056 110 R CB 0.145 30.361 30.300 -0.141 0.000 1.046 110 R HN 0.379 nan 8.270 nan 0.000 0.513 111 L N 2.600 123.789 121.223 -0.056 0.000 2.513 111 L HA 0.130 4.467 4.340 -0.005 0.000 0.272 111 L C 0.529 177.235 176.870 -0.274 0.000 1.187 111 L CA 1.439 56.218 54.840 -0.102 0.000 0.895 111 L CB 0.619 42.675 42.059 -0.006 0.000 1.147 111 L HN 0.800 nan 8.230 nan 0.000 0.483 112 G N 3.538 111.953 108.800 -0.641 0.000 2.187 112 G HA2 -0.357 3.600 3.960 -0.005 0.000 0.261 112 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.261 112 G C 0.550 175.175 174.900 -0.458 0.000 1.000 112 G CA 0.787 45.137 45.100 -1.250 0.000 0.718 112 G HN 0.752 nan 8.290 nan 0.000 0.519 113 N N -0.041 118.510 118.700 -0.247 0.000 2.351 113 N HA 0.219 4.956 4.740 -0.005 0.000 0.254 113 N C -0.029 175.438 175.510 -0.073 0.000 1.241 113 N CA 0.002 52.990 53.050 -0.103 0.000 0.883 113 N CB 0.344 38.785 38.487 -0.077 0.000 1.202 113 N HN 0.560 nan 8.380 nan 0.000 0.512 114 Q N -0.122 119.647 119.800 -0.052 0.000 2.350 114 Q HA 0.482 4.819 4.340 -0.005 0.000 0.255 114 Q C -0.618 175.431 176.000 0.081 0.000 0.951 114 Q CA -0.402 55.404 55.803 0.005 0.000 0.751 114 Q CB 1.840 30.582 28.738 0.007 0.000 1.296 114 Q HN 0.223 nan 8.270 nan 0.000 0.453 115 A N 2.057 124.941 122.820 0.106 0.000 2.308 115 A HA 0.056 4.374 4.320 -0.005 0.000 0.217 115 A C 0.314 178.032 177.584 0.224 0.000 1.216 115 A CA 0.063 52.221 52.037 0.201 0.000 0.864 115 A CB 0.089 19.213 19.000 0.207 0.000 0.902 115 A HN 0.703 nan 8.150 nan 0.000 0.499 116 D N -0.937 119.556 120.400 0.155 0.000 2.388 116 D HA 0.314 4.951 4.640 -0.005 0.000 0.254 116 D C -0.610 175.809 176.300 0.198 0.000 1.111 116 D CA -0.237 53.859 54.000 0.160 0.000 0.993 116 D CB 0.365 41.237 40.800 0.120 0.000 1.118 116 D HN -0.159 nan 8.370 nan 0.000 0.502 117 T N 1.087 115.756 114.554 0.192 0.000 2.947 117 T HA 0.192 4.540 4.350 -0.005 0.000 0.337 117 T C -1.154 173.667 174.700 0.200 0.000 1.139 117 T CA -0.376 61.831 62.100 0.180 0.000 0.992 117 T CB -0.537 68.416 68.868 0.142 0.000 1.043 117 T HN 0.306 nan 8.240 nan 0.000 0.498 118 Y N 3.749 124.125 120.300 0.127 0.000 2.341 118 Y HA 0.645 5.192 4.550 -0.005 0.000 0.337 118 Y C -0.897 175.118 175.900 0.191 0.000 1.014 118 Y CA -0.837 57.351 58.100 0.146 0.000 1.111 118 Y CB 0.966 39.526 38.460 0.167 0.000 1.194 118 Y HN 0.329 nan 8.280 nan 0.000 0.462 119 V N 5.728 125.369 119.914 -0.455 0.000 2.760 119 V HA 0.398 4.515 4.120 -0.005 0.000 0.309 119 V C -1.178 174.733 176.094 -0.306 0.000 1.077 119 V CA -1.077 61.101 62.300 -0.203 0.000 0.910 119 V CB 2.077 33.869 31.823 -0.052 0.000 1.008 119 V HN 0.737 nan 8.190 nan 0.000 0.424 120 E N 4.185 124.351 120.200 -0.058 0.000 2.218 120 E HA 0.586 4.933 4.350 -0.005 0.000 0.263 120 E C -1.243 175.381 176.600 0.040 0.000 0.879 120 E CA -0.516 55.875 56.400 -0.014 0.000 0.762 120 E CB 2.242 31.983 29.700 0.067 0.000 1.166 120 E HN 0.591 nan 8.360 nan 0.000 0.415 121 M N 2.985 122.633 119.600 0.079 0.000 2.114 121 M HA 0.335 4.813 4.480 -0.005 0.000 0.332 121 M C -0.720 175.668 176.300 0.148 0.000 1.014 121 M CA -0.620 54.803 55.300 0.205 0.000 0.956 121 M CB 1.043 33.821 32.600 0.297 0.000 1.551 121 M HN 0.189 nan 8.290 nan 0.000 0.427 122 N N 5.450 124.206 118.700 0.093 0.000 2.469 122 N HA 0.475 5.212 4.740 -0.005 0.000 0.253 122 N C -1.373 174.209 175.510 0.119 0.000 0.970 122 N CA -0.264 52.805 53.050 0.032 0.000 0.940 122 N CB 1.673 40.127 38.487 -0.054 0.000 1.128 122 N HN 0.591 nan 8.380 nan 0.000 0.503 123 L N 2.023 123.319 121.223 0.122 0.000 2.280 123 L HA 0.438 4.775 4.340 -0.005 0.000 0.287 123 L C 0.450 177.343 176.870 0.038 0.000 1.023 123 L CA -0.460 54.487 54.840 0.178 0.000 0.819 123 L CB 1.119 43.388 42.059 0.350 0.000 1.212 123 L HN 0.259 nan 8.230 nan 0.000 0.420 124 E N 1.822 121.956 120.200 -0.111 0.000 2.277 124 E HA 0.366 4.713 4.350 -0.005 0.000 0.266 124 E C -1.075 175.608 176.600 0.137 0.000 0.901 124 E CA -0.801 55.575 56.400 -0.039 0.000 0.782 124 E CB 2.707 32.336 29.700 -0.119 0.000 1.228 124 E HN 0.465 nan 8.360 nan 0.000 0.424 125 H N 2.455 121.610 119.070 0.142 0.000 2.854 125 H HA 0.260 4.813 4.556 -0.005 0.000 0.275 125 H C -1.085 174.306 175.328 0.105 0.000 1.198 125 H CA -0.429 55.720 56.048 0.167 0.000 1.489 125 H CB 0.492 30.383 29.762 0.214 0.000 1.519 125 H HN 0.332 nan 8.280 nan 0.000 0.503 126 K N 2.736 123.031 120.400 -0.175 0.000 2.087 126 K HA 0.262 4.579 4.320 -0.005 0.000 0.255 126 K C -0.378 176.073 176.600 -0.250 0.000 0.988 126 K CA -0.654 55.546 56.287 -0.145 0.000 0.915 126 K CB 1.856 34.311 32.500 -0.076 0.000 1.043 126 K HN 0.581 nan 8.250 nan 0.000 0.457 127 Q N 0.972 120.694 119.800 -0.129 0.000 2.327 127 Q HA 0.219 4.556 4.340 -0.005 0.000 0.265 127 Q C -1.818 174.156 176.000 -0.042 0.000 0.993 127 Q CA -0.487 55.254 55.803 -0.102 0.000 0.885 127 Q CB 2.193 30.880 28.738 -0.086 0.000 1.379 127 Q HN 0.543 nan 8.270 nan 0.000 0.408 128 T N 4.063 118.598 114.554 -0.032 0.000 2.809 128 T HA 0.481 4.828 4.350 -0.005 0.000 0.284 128 T C -0.753 173.942 174.700 -0.009 0.000 0.992 128 T CA -0.434 61.656 62.100 -0.017 0.000 0.957 128 T CB 0.624 69.484 68.868 -0.014 0.000 0.942 128 T HN 0.414 nan 8.240 nan 0.000 0.439 129 L N 3.215 124.434 121.223 -0.006 0.000 2.399 129 L HA 0.324 4.661 4.340 -0.005 0.000 0.266 129 L C 1.553 178.422 176.870 -0.000 0.000 1.114 129 L CA -0.253 54.586 54.840 -0.001 0.000 0.804 129 L CB 0.710 42.768 42.059 -0.000 0.000 1.146 129 L HN 0.636 nan 8.230 nan 0.000 0.451 130 D N 0.083 120.484 120.400 0.002 0.000 2.190 130 D HA -0.246 4.391 4.640 -0.005 0.000 0.200 130 D C 1.048 177.350 176.300 0.004 0.000 0.992 130 D CA 1.620 55.623 54.000 0.004 0.000 0.854 130 D CB -0.624 40.179 40.800 0.005 0.000 0.936 130 D HN 0.646 nan 8.370 nan 0.000 0.462 131 N N -0.524 118.179 118.700 0.004 0.000 2.515 131 N HA 0.076 4.813 4.740 -0.005 0.000 0.191 131 N C 1.566 177.078 175.510 0.003 0.000 1.182 131 N CA 0.772 53.826 53.050 0.005 0.000 0.879 131 N CB 0.130 38.621 38.487 0.007 0.000 0.984 131 N HN 0.405 nan 8.380 nan 0.000 0.453 132 G N -1.461 107.339 108.800 -0.000 0.000 2.241 132 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.244 132 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.244 132 G C 0.289 175.182 174.900 -0.011 0.000 0.998 132 G CA 0.109 45.207 45.100 -0.003 0.000 0.621 132 G HN 0.835 nan 8.290 nan 0.000 0.519 133 A N 0.842 123.652 122.820 -0.016 0.000 2.477 133 A HA 0.641 4.959 4.320 -0.005 0.000 0.246 133 A C 0.847 178.418 177.584 -0.022 0.000 1.078 133 A CA 1.515 53.534 52.037 -0.031 0.000 0.770 133 A CB 0.166 19.144 19.000 -0.036 0.000 1.011 133 A HN 1.815 nan 8.150 nan 0.000 0.494 134 T N -0.676 113.863 114.554 -0.025 0.000 2.912 134 T HA 0.750 5.097 4.350 -0.005 0.000 0.288 134 T C -0.286 174.415 174.700 0.001 0.000 1.030 134 T CA -0.591 61.502 62.100 -0.011 0.000 1.020 134 T CB 1.763 70.628 68.868 -0.006 0.000 1.056 134 T HN 0.510 nan 8.240 nan 0.000 0.480 135 T N 1.679 116.241 114.554 0.014 0.000 2.881 135 T HA 0.663 5.011 4.350 -0.005 0.000 0.290 135 T C -1.057 173.674 174.700 0.053 0.000 1.000 135 T CA -0.757 61.369 62.100 0.044 0.000 0.978 135 T CB 1.333 70.232 68.868 0.052 0.000 0.997 135 T HN 0.777 nan 8.240 nan 0.000 0.443 136 R N 3.158 123.712 120.500 0.089 0.000 2.522 136 R HA 0.573 4.910 4.340 -0.005 0.000 0.283 136 R C -2.039 174.313 176.300 0.086 0.000 1.074 136 R CA -0.657 55.486 56.100 0.071 0.000 0.925 136 R CB 1.303 31.623 30.300 0.033 0.000 1.205 136 R HN 0.578 nan 8.270 nan 0.000 0.436 137 F N 3.966 123.877 119.950 -0.065 0.000 2.532 137 F HA 0.586 5.110 4.527 -0.005 0.000 0.321 137 F C -1.357 174.283 175.800 -0.268 0.000 1.089 137 F CA -0.523 57.383 58.000 -0.156 0.000 0.926 137 F CB 1.576 40.561 39.000 -0.025 0.000 1.168 137 F HN 0.469 nan 8.300 nan 0.000 0.459 138 K N 5.637 125.066 120.400 -1.618 0.000 2.523 138 K HA 0.718 5.035 4.320 -0.005 0.000 0.257 138 K C -2.305 173.544 176.600 -1.252 0.000 0.932 138 K CA -0.760 54.781 56.287 -1.243 0.000 0.812 138 K CB 2.312 34.213 32.500 -0.998 0.000 1.326 138 K HN 0.571 nan 8.250 nan 0.000 0.433 139 V N 1.824 121.351 119.914 -0.645 0.000 2.735 139 V HA 0.602 4.719 4.120 -0.005 0.000 0.310 139 V C -0.563 175.440 176.094 -0.151 0.000 1.061 139 V CA -1.004 61.115 62.300 -0.301 0.000 0.913 139 V CB 1.639 33.439 31.823 -0.038 0.000 1.005 139 V HN 0.947 nan 8.190 nan 0.000 0.428 140 M N 3.967 123.507 119.600 -0.099 0.000 2.197 140 M HA 0.750 5.227 4.480 -0.005 0.000 0.301 140 M C -2.067 174.233 176.300 0.000 0.000 0.987 140 M CA -0.474 54.789 55.300 -0.062 0.000 0.921 140 M CB 1.880 34.396 32.600 -0.140 0.000 1.569 140 M HN 0.558 nan 8.290 nan 0.000 0.431 141 V N 4.394 124.325 119.914 0.029 0.000 2.448 141 V HA 0.905 5.022 4.120 -0.005 0.000 0.295 141 V C -0.302 175.800 176.094 0.014 0.000 1.025 141 V CA -0.510 61.811 62.300 0.035 0.000 0.859 141 V CB 1.293 33.145 31.823 0.049 0.000 0.988 141 V HN 0.961 nan 8.190 nan 0.000 0.431 142 A N 3.737 126.556 122.820 -0.002 0.000 2.469 142 A HA 0.939 5.256 4.320 -0.005 0.000 0.299 142 A C -1.303 176.224 177.584 -0.093 0.000 1.098 142 A CA -0.532 51.454 52.037 -0.085 0.000 0.737 142 A CB 2.097 21.065 19.000 -0.055 0.000 1.312 142 A HN 0.817 nan 8.150 nan 0.000 0.414 143 D N -1.131 119.149 120.400 -0.201 0.000 2.736 143 D HA 0.561 5.198 4.640 -0.005 0.000 0.223 143 D C -0.585 175.636 176.300 -0.132 0.000 1.231 143 D CA 0.408 54.343 54.000 -0.110 0.000 0.818 143 D CB 1.890 42.645 40.800 -0.076 0.000 1.587 143 D HN 0.902 nan 8.370 nan 0.000 0.463 144 G N 2.001 110.828 108.800 0.045 0.000 2.737 144 G HA2 0.536 4.493 3.960 -0.005 0.000 0.290 144 G HA3 0.536 4.493 3.960 -0.005 0.000 0.290 144 G C -1.374 173.587 174.900 0.101 0.000 1.482 144 G CA -0.603 44.612 45.100 0.191 0.000 1.017 144 G HN 0.212 nan 8.290 nan 0.000 0.529 145 Q N 0.981 120.836 119.800 0.092 0.000 2.353 145 Q HA 0.402 4.739 4.340 -0.005 0.000 0.268 145 Q C 0.878 176.913 176.000 0.059 0.000 1.045 145 Q CA -0.676 55.159 55.803 0.054 0.000 0.811 145 Q CB 2.143 30.905 28.738 0.040 0.000 1.305 145 Q HN 0.729 nan 8.270 nan 0.000 0.447 146 T N -2.671 111.889 114.554 0.010 0.000 3.051 146 T HA 0.057 4.404 4.350 -0.005 0.000 0.255 146 T C 1.058 175.692 174.700 -0.110 0.000 1.085 146 T CA 0.080 62.161 62.100 -0.031 0.000 1.109 146 T CB 0.288 69.116 68.868 -0.066 0.000 0.921 146 T HN 0.313 nan 8.240 nan 0.000 0.488 147 S N 0.410 116.072 115.700 -0.064 0.000 2.549 147 S HA 0.186 4.653 4.470 -0.005 0.000 0.279 147 S C 0.286 174.933 174.600 0.079 0.000 1.321 147 S CA -0.661 57.499 58.200 -0.067 0.000 1.054 147 S CB 0.044 63.240 63.200 -0.006 0.000 0.899 147 S HN 0.330 nan 8.310 nan 0.000 0.497 148 Y N 2.896 123.226 120.300 0.050 0.000 2.546 148 Y HA 0.241 4.788 4.550 -0.005 0.000 0.287 148 Y C 1.065 177.000 175.900 0.059 0.000 1.158 148 Y CA -0.687 57.446 58.100 0.055 0.000 1.307 148 Y CB -0.757 37.736 38.460 0.056 0.000 1.036 148 Y HN 0.513 nan 8.280 nan 0.000 0.532 149 N N 1.099 119.925 118.700 0.210 0.000 2.444 149 N HA -0.044 4.693 4.740 -0.005 0.000 0.255 149 N C 0.737 176.340 175.510 0.155 0.000 1.255 149 N CA 0.499 53.649 53.050 0.167 0.000 0.933 149 N CB 0.564 39.141 38.487 0.150 0.000 1.143 149 N HN 0.326 nan 8.380 nan 0.000 0.453 150 D N -1.638 118.863 120.400 0.168 0.000 2.349 150 D HA -0.033 4.604 4.640 -0.005 0.000 0.224 150 D C -0.292 176.171 176.300 0.272 0.000 1.029 150 D CA 0.142 54.249 54.000 0.178 0.000 0.879 150 D CB 0.108 41.002 40.800 0.157 0.000 0.906 150 D HN 0.412 nan 8.370 nan 0.000 0.528 151 W N 1.854 123.177 121.300 0.038 0.000 2.740 151 W HA 0.259 4.917 4.660 -0.004 0.000 0.316 151 W C -0.870 175.667 176.519 0.030 0.000 1.020 151 W CA -0.711 56.653 57.345 0.030 0.000 1.278 151 W CB 1.783 31.257 29.460 0.024 0.000 1.224 151 W HN -0.096 nan 8.180 nan 0.000 0.393 152 T N 1.130 115.517 114.554 -0.278 0.000 3.266 152 T HA 0.297 4.644 4.350 -0.005 0.000 0.278 152 T C 1.370 175.888 174.700 -0.304 0.000 1.010 152 T CA 0.388 62.370 62.100 -0.196 0.000 0.909 152 T CB 0.700 69.506 68.868 -0.103 0.000 1.122 152 T HN 0.317 nan 8.240 nan 0.000 0.536 153 A N 2.530 124.998 122.820 -0.587 0.000 1.917 153 A HA -0.131 4.186 4.320 -0.005 0.000 0.219 153 A C 2.620 180.113 177.584 -0.151 0.000 1.182 153 A CA 2.237 54.014 52.037 -0.433 0.000 0.633 153 A CB -1.156 17.547 19.000 -0.495 0.000 0.819 153 A HN 0.811 nan 8.150 nan 0.000 0.448 154 S N -0.745 114.921 115.700 -0.058 0.000 2.402 154 S HA -0.104 4.363 4.470 -0.005 0.000 0.229 154 S C 1.473 176.059 174.600 -0.023 0.000 1.021 154 S CA 1.705 59.902 58.200 -0.005 0.000 0.974 154 S CB -0.927 62.296 63.200 0.039 0.000 0.800 154 S HN 0.843 nan 8.310 nan 0.000 0.484 155 T N -1.269 113.261 114.554 -0.040 0.000 3.174 155 T HA 0.363 4.710 4.350 -0.005 0.000 0.269 155 T C 0.321 174.993 174.700 -0.046 0.000 1.017 155 T CA -0.235 61.844 62.100 -0.035 0.000 0.899 155 T CB 0.070 68.923 68.868 -0.025 0.000 1.077 155 T HN 0.211 nan 8.240 nan 0.000 0.552 156 S N 1.388 117.045 115.700 -0.072 0.000 2.537 156 S HA 0.130 4.597 4.470 -0.005 0.000 0.286 156 S C 0.184 174.757 174.600 -0.044 0.000 1.299 156 S CA -0.222 57.933 58.200 -0.076 0.000 1.067 156 S CB 0.096 63.224 63.200 -0.120 0.000 0.864 156 S HN 0.313 nan 8.310 nan 0.000 0.494 157 D N 3.119 123.501 120.400 -0.030 0.000 2.462 157 D HA 0.188 4.825 4.640 -0.005 0.000 0.221 157 D C -0.414 175.881 176.300 -0.008 0.000 1.173 157 D CA -0.316 53.678 54.000 -0.011 0.000 0.831 157 D CB 0.001 40.806 40.800 0.009 0.000 1.001 157 D HN 0.326 nan 8.370 nan 0.000 0.499 158 L N 2.362 123.570 121.223 -0.025 0.000 2.660 158 L HA 0.048 4.385 4.340 -0.005 0.000 0.272 158 L C 0.279 177.148 176.870 -0.001 0.000 1.194 158 L CA 0.615 55.442 54.840 -0.021 0.000 0.945 158 L CB -0.923 41.114 42.059 -0.036 0.000 1.212 158 L HN 0.216 nan 8.230 nan 0.000 0.490 159 N N 1.537 120.246 118.700 0.015 0.000 2.405 159 N HA 0.401 5.138 4.740 -0.005 0.000 0.274 159 N C -1.497 174.042 175.510 0.048 0.000 1.170 159 N CA -1.056 52.014 53.050 0.032 0.000 0.848 159 N CB 1.290 39.800 38.487 0.039 0.000 1.629 159 N HN 0.029 nan 8.380 nan 0.000 0.481 160 V N 2.756 122.702 119.914 0.053 0.000 2.397 160 V HA 0.121 4.238 4.120 -0.005 0.000 0.262 160 V C 1.419 177.564 176.094 0.084 0.000 1.047 160 V CA -0.269 62.069 62.300 0.062 0.000 1.003 160 V CB 0.033 31.895 31.823 0.065 0.000 1.037 160 V HN 0.730 nan 8.190 nan 0.000 0.480 161 R N 2.947 123.505 120.500 0.096 0.000 2.127 161 R HA 0.126 4.463 4.340 -0.005 0.000 0.217 161 R C 0.366 176.733 176.300 0.111 0.000 1.074 161 R CA 0.698 56.898 56.100 0.166 0.000 0.991 161 R CB 0.286 30.734 30.300 0.246 0.000 0.895 161 R HN 0.682 nan 8.270 nan 0.000 0.450 162 Q N -1.395 118.409 119.800 0.006 0.000 2.416 162 Q HA 0.647 4.984 4.340 -0.005 0.000 0.281 162 Q C -1.651 174.364 176.000 0.024 0.000 1.067 162 Q CA -0.703 55.101 55.803 0.000 0.000 0.809 162 Q CB 2.982 31.636 28.738 -0.140 0.000 1.418 162 Q HN 0.126 nan 8.270 nan 0.000 0.411 163 A N 2.067 124.955 122.820 0.113 0.000 2.562 163 A HA 0.595 4.913 4.320 -0.005 0.000 0.297 163 A C -1.528 176.168 177.584 0.187 0.000 1.100 163 A CA -0.527 51.531 52.037 0.034 0.000 0.914 163 A CB 0.080 19.165 19.000 0.141 0.000 1.490 163 A HN 0.619 nan 8.150 nan 0.000 0.391 164 F N 0.262 120.142 119.950 -0.115 0.000 2.662 164 F HA 0.917 5.441 4.527 -0.005 0.000 0.312 164 F C -1.276 174.579 175.800 0.091 0.000 1.113 164 F CA -1.357 56.675 58.000 0.054 0.000 0.951 164 F CB 1.278 40.325 39.000 0.077 0.000 1.344 164 F HN 0.232 nan 8.300 nan 0.000 0.462 165 V N 0.859 121.013 119.914 0.399 0.000 2.823 165 V HA 0.539 4.656 4.120 -0.005 0.000 0.312 165 V C -1.016 175.328 176.094 0.417 0.000 1.072 165 V CA -0.727 61.754 62.300 0.303 0.000 0.937 165 V CB 1.945 33.931 31.823 0.273 0.000 1.013 165 V HN 0.850 nan 8.190 nan 0.000 0.430 166 E N 3.314 123.703 120.200 0.314 0.000 2.256 166 E HA 0.575 4.922 4.350 -0.005 0.000 0.268 166 E C -1.544 175.160 176.600 0.174 0.000 0.877 166 E CA -0.579 56.010 56.400 0.315 0.000 0.757 166 E CB 2.401 32.300 29.700 0.332 0.000 1.183 166 E HN 0.489 nan 8.360 nan 0.000 0.418 167 L N 2.904 124.202 121.223 0.124 0.000 2.301 167 L HA 0.542 4.879 4.340 -0.005 0.000 0.278 167 L C 0.322 177.173 176.870 -0.031 0.000 1.022 167 L CA -0.667 54.187 54.840 0.023 0.000 0.854 167 L CB 1.305 43.350 42.059 -0.024 0.000 1.226 167 L HN 0.553 nan 8.230 nan 0.000 0.429 168 G N 0.795 109.581 108.800 -0.024 0.000 2.471 168 G HA2 0.274 4.232 3.960 -0.005 0.000 0.332 168 G HA3 0.274 4.232 3.960 -0.005 0.000 0.332 168 G C 0.119 174.964 174.900 -0.090 0.000 1.176 168 G CA -0.563 44.512 45.100 -0.041 0.000 0.949 168 G HN 0.685 nan 8.290 nan 0.000 0.488 169 N N -1.000 117.649 118.700 -0.084 0.000 2.686 169 N HA -0.173 4.564 4.740 -0.005 0.000 0.261 169 N C -0.157 175.289 175.510 -0.107 0.000 1.001 169 N CA 0.276 53.286 53.050 -0.066 0.000 0.764 169 N CB -1.222 37.250 38.487 -0.025 0.000 0.898 169 N HN 0.481 nan 8.380 nan 0.000 0.544 170 L N 0.836 121.912 121.223 -0.245 0.000 2.367 170 L HA 0.220 4.557 4.340 -0.005 0.000 0.275 170 L C -0.472 176.376 176.870 -0.036 0.000 1.129 170 L CA -1.507 53.197 54.840 -0.227 0.000 0.839 170 L CB 0.595 42.332 42.059 -0.537 0.000 1.133 170 L HN 0.209 nan 8.230 nan 0.000 0.453 171 P HA -0.147 nan 4.420 nan 0.000 0.221 171 P C 1.219 178.581 177.300 0.104 0.000 1.145 171 P CA 1.189 64.320 63.100 0.052 0.000 0.795 171 P CB 0.308 32.028 31.700 0.033 0.000 0.775 172 T N -1.344 113.300 114.554 0.151 0.000 3.067 172 T HA 0.099 4.446 4.350 -0.005 0.000 0.257 172 T C 0.203 175.098 174.700 0.324 0.000 1.105 172 T CA 0.090 62.312 62.100 0.204 0.000 1.104 172 T CB -0.379 68.602 68.868 0.189 0.000 0.925 172 T HN -0.143 nan 8.240 nan 0.000 0.498 173 F N 2.160 122.125 119.950 0.025 0.000 2.421 173 F HA 0.650 5.174 4.527 -0.005 0.000 0.358 173 F C 0.573 176.431 175.800 0.097 0.000 1.115 173 F CA -1.889 56.145 58.000 0.056 0.000 1.160 173 F CB 0.148 39.200 39.000 0.086 0.000 1.123 173 F HN -0.003 nan 8.300 nan 0.000 0.508 174 A N 2.079 125.034 122.820 0.225 0.000 2.389 174 A HA 0.902 5.219 4.320 -0.005 0.000 0.293 174 A C 0.562 178.250 177.584 0.174 0.000 1.186 174 A CA -0.165 51.975 52.037 0.171 0.000 0.828 174 A CB 0.586 19.652 19.000 0.111 0.000 1.369 174 A HN 1.276 nan 8.150 nan 0.000 0.446 175 G N -0.312 108.552 108.800 0.105 0.000 2.556 175 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.283 175 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.283 175 G C -1.023 173.866 174.900 -0.019 0.000 1.177 175 G CA 0.407 45.544 45.100 0.062 0.000 0.978 175 G HN 0.892 nan 8.290 nan 0.000 0.554 176 P HA 0.071 nan 4.420 nan 0.000 0.225 176 P C 1.239 178.217 177.300 -0.536 0.000 1.148 176 P CA 1.391 64.211 63.100 -0.467 0.000 0.779 176 P CB -0.155 31.064 31.700 -0.801 0.000 0.780 177 F N -0.143 119.772 119.950 -0.058 0.000 2.732 177 F HA 0.194 4.718 4.527 -0.005 0.000 0.303 177 F C 2.235 178.142 175.800 0.179 0.000 1.110 177 F CA -0.086 57.951 58.000 0.062 0.000 1.355 177 F CB -0.502 38.497 39.000 -0.002 0.000 1.081 177 F HN -0.210 nan 8.300 nan 0.000 0.565 178 K N 1.528 122.050 120.400 0.204 0.000 1.990 178 K HA -0.170 4.147 4.320 -0.005 0.000 0.225 178 K C 2.017 178.700 176.600 0.138 0.000 1.053 178 K CA 1.982 58.367 56.287 0.163 0.000 0.982 178 K CB -1.087 31.460 32.500 0.079 0.000 0.734 178 K HN 0.231 nan 8.250 nan 0.000 0.448 179 G N -0.002 108.849 108.800 0.084 0.000 3.518 179 G HA2 0.126 4.084 3.960 -0.005 0.000 0.273 179 G HA3 0.126 4.084 3.960 -0.005 0.000 0.273 179 G C -0.343 174.602 174.900 0.075 0.000 1.199 179 G CA 0.235 45.370 45.100 0.059 0.000 0.899 179 G HN 0.464 nan 8.290 nan 0.000 0.533 180 S N -0.551 115.236 115.700 0.146 0.000 2.592 180 S HA 0.553 5.020 4.470 -0.005 0.000 0.271 180 S C 0.027 174.713 174.600 0.144 0.000 1.326 180 S CA -0.202 58.116 58.200 0.196 0.000 1.024 180 S CB 1.866 65.281 63.200 0.357 0.000 0.921 180 S HN 0.159 nan 8.310 nan 0.000 0.527 181 T N 2.810 117.483 114.554 0.200 0.000 2.812 181 T HA 0.461 4.808 4.350 -0.005 0.000 0.282 181 T C -0.721 174.140 174.700 0.268 0.000 0.990 181 T CA -0.852 61.357 62.100 0.182 0.000 0.960 181 T CB 0.401 69.387 68.868 0.197 0.000 0.948 181 T HN 0.698 nan 8.240 nan 0.000 0.438 182 L N 7.061 128.385 121.223 0.169 0.000 2.325 182 L HA 0.730 5.067 4.340 -0.005 0.000 0.279 182 L C -0.549 176.456 176.870 0.226 0.000 1.054 182 L CA -0.816 54.109 54.840 0.142 0.000 0.804 182 L CB 0.875 42.977 42.059 0.070 0.000 1.200 182 L HN 0.770 nan 8.230 nan 0.000 0.436 183 W N 3.659 124.978 121.300 0.031 0.000 3.062 183 W HA 0.830 5.487 4.660 -0.005 0.000 0.336 183 W C -1.832 174.692 176.519 0.008 0.000 1.224 183 W CA -1.138 56.246 57.345 0.065 0.000 1.159 183 W CB 1.513 31.027 29.460 0.089 0.000 1.454 183 W HN 0.640 nan 8.180 nan 0.000 0.569 184 A N 1.095 124.087 122.820 0.286 0.000 2.608 184 A HA 0.863 5.181 4.320 -0.005 0.000 0.292 184 A C -0.183 177.626 177.584 0.374 0.000 1.066 184 A CA 0.108 52.160 52.037 0.025 0.000 0.676 184 A CB 0.839 19.792 19.000 -0.078 0.000 1.277 184 A HN 2.440 nan 8.150 nan 0.000 0.413 185 G N 0.224 109.193 108.800 0.281 0.000 2.352 185 G HA2 0.291 4.248 3.960 -0.005 0.000 0.324 185 G HA3 0.291 4.248 3.960 -0.005 0.000 0.324 185 G C -0.604 174.495 174.900 0.330 0.000 1.249 185 G CA -0.178 45.111 45.100 0.315 0.000 1.053 185 G HN 1.143 nan 8.290 nan 0.000 0.492 186 K N 0.740 121.308 120.400 0.280 0.000 2.211 186 K HA 0.707 5.024 4.320 -0.005 0.000 0.275 186 K C 0.412 177.113 176.600 0.168 0.000 1.024 186 K CA -0.459 55.960 56.287 0.220 0.000 0.887 186 K CB 0.614 33.219 32.500 0.175 0.000 1.084 186 K HN 0.949 nan 8.250 nan 0.000 0.463 187 R N 1.920 122.464 120.500 0.075 0.000 2.728 187 R HA 0.368 4.705 4.340 -0.005 0.000 0.274 187 R C -1.515 174.791 176.300 0.009 0.000 1.030 187 R CA -0.916 55.063 56.100 -0.200 0.000 0.876 187 R CB 0.360 30.111 30.300 -0.915 0.000 1.259 187 R HN 0.125 nan 8.270 nan 0.000 0.468 188 F N 0.640 120.415 119.950 -0.291 0.000 2.404 188 F HA 0.312 4.836 4.527 -0.005 0.000 0.339 188 F C 0.493 176.055 175.800 -0.396 0.000 1.105 188 F CA -1.410 56.382 58.000 -0.347 0.000 1.087 188 F CB 1.080 39.989 39.000 -0.151 0.000 1.143 188 F HN 0.634 nan 8.300 nan 0.000 0.491 189 D N 1.748 122.018 120.400 -0.217 0.000 2.488 189 D HA -0.002 4.635 4.640 -0.005 0.000 0.238 189 D C 1.544 177.744 176.300 -0.167 0.000 1.138 189 D CA 0.301 54.213 54.000 -0.147 0.000 0.873 189 D CB 0.806 41.534 40.800 -0.120 0.000 1.183 189 D HN 0.556 nan 8.370 nan 0.000 0.458 190 R N 2.341 122.668 120.500 -0.288 0.000 2.105 190 R HA -0.155 4.182 4.340 -0.005 0.000 0.239 190 R C 0.149 176.295 176.300 -0.257 0.000 1.135 190 R CA 1.345 57.199 56.100 -0.409 0.000 0.967 190 R CB 0.098 29.888 30.300 -0.850 0.000 0.861 190 R HN 0.544 nan 8.270 nan 0.000 0.442 191 D N 0.689 121.000 120.400 -0.148 0.000 2.336 191 D HA 0.043 4.680 4.640 -0.005 0.000 0.228 191 D C -0.376 176.031 176.300 0.178 0.000 1.120 191 D CA 0.077 54.085 54.000 0.014 0.000 0.839 191 D CB -0.154 40.721 40.800 0.125 0.000 0.932 191 D HN 0.159 nan 8.370 nan 0.000 0.509 192 N N 1.034 119.782 118.700 0.081 0.000 2.444 192 N HA 0.287 5.024 4.740 -0.005 0.000 0.255 192 N C -0.059 175.577 175.510 0.210 0.000 1.255 192 N CA 0.071 53.170 53.050 0.081 0.000 0.933 192 N CB 0.610 39.100 38.487 0.004 0.000 1.143 192 N HN 0.040 nan 8.380 nan 0.000 0.453 193 F N -1.672 118.298 119.950 0.033 0.000 2.654 193 F HA 0.536 5.060 4.527 -0.005 0.000 0.308 193 F C -0.969 174.833 175.800 0.002 0.000 1.108 193 F CA -1.229 56.783 58.000 0.019 0.000 0.957 193 F CB 1.364 40.431 39.000 0.112 0.000 1.309 193 F HN 0.312 nan 8.300 nan 0.000 0.446 194 D N 1.216 121.640 120.400 0.040 0.000 2.566 194 D HA 0.489 5.126 4.640 -0.005 0.000 0.254 194 D C -1.068 175.150 176.300 -0.137 0.000 1.090 194 D CA -0.581 53.353 54.000 -0.110 0.000 1.034 194 D CB 2.179 42.853 40.800 -0.210 0.000 1.434 194 D HN 0.698 nan 8.370 nan 0.000 0.509 195 I N 1.839 122.281 120.570 -0.214 0.000 2.412 195 I HA 0.056 4.223 4.170 -0.005 0.000 0.279 195 I C 1.533 177.417 176.117 -0.388 0.000 1.063 195 I CA -0.660 60.439 61.300 -0.335 0.000 1.193 195 I CB 0.666 38.621 38.000 -0.075 0.000 1.370 195 I HN 0.468 nan 8.210 nan 0.000 0.479 196 H N 6.934 125.568 119.070 -0.725 0.000 2.321 196 H HA -0.216 4.337 4.556 -0.005 0.000 0.295 196 H C 1.210 176.210 175.328 -0.547 0.000 1.102 196 H CA 2.315 57.938 56.048 -0.709 0.000 1.266 196 H CB 0.246 29.553 29.762 -0.758 0.000 1.363 196 H HN 0.626 nan 8.280 nan 0.000 0.492 197 W N 0.070 121.236 121.300 -0.223 0.000 2.721 197 W HA 0.022 4.679 4.660 -0.005 0.000 0.245 197 W C 1.769 178.135 176.519 -0.254 0.000 1.276 197 W CA 0.066 57.276 57.345 -0.225 0.000 1.342 197 W CB -0.240 29.146 29.460 -0.122 0.000 1.135 197 W HN 0.258 nan 8.180 nan 0.000 0.654 198 I N -0.009 120.480 120.570 -0.136 0.000 4.240 198 I HA -0.061 4.106 4.170 -0.005 0.000 0.331 198 I C 0.335 176.284 176.117 -0.280 0.000 1.381 198 I CA 0.116 61.307 61.300 -0.181 0.000 1.136 198 I CB 0.172 38.106 38.000 -0.111 0.000 1.137 198 I HN -0.284 nan 8.210 nan 0.000 0.411 199 D N 1.908 122.119 120.400 -0.316 0.000 2.723 199 D HA -0.206 4.431 4.640 -0.005 0.000 0.236 199 D C -0.160 176.030 176.300 -0.184 0.000 1.138 199 D CA 0.852 54.679 54.000 -0.288 0.000 0.676 199 D CB -0.668 39.992 40.800 -0.233 0.000 1.069 199 D HN 0.265 nan 8.370 nan 0.000 0.430 200 S N -0.013 115.575 115.700 -0.187 0.000 2.557 200 S HA 0.396 4.863 4.470 -0.005 0.000 0.291 200 S C -0.613 173.889 174.600 -0.164 0.000 1.116 200 S CA -0.884 57.247 58.200 -0.114 0.000 0.992 200 S CB 1.215 64.383 63.200 -0.053 0.000 1.028 200 S HN 0.115 nan 8.310 nan 0.000 0.484 201 D N 3.116 123.397 120.400 -0.199 0.000 2.344 201 D HA 0.145 4.782 4.640 -0.005 0.000 0.244 201 D C 1.355 177.544 176.300 -0.184 0.000 1.134 201 D CA -0.314 53.559 54.000 -0.211 0.000 0.930 201 D CB 1.503 42.178 40.800 -0.207 0.000 1.175 201 D HN 0.322 nan 8.370 nan 0.000 0.437 202 V N 1.023 120.751 119.914 -0.310 0.000 2.302 202 V HA -0.065 4.052 4.120 -0.005 0.000 0.243 202 V C 0.708 176.624 176.094 -0.296 0.000 1.036 202 V CA 1.021 63.121 62.300 -0.333 0.000 1.020 202 V CB 0.215 31.635 31.823 -0.671 0.000 0.657 202 V HN 0.357 nan 8.190 nan 0.000 0.453 203 V N -0.697 118.977 119.914 -0.399 0.000 2.760 203 V HA 0.508 4.625 4.120 -0.005 0.000 0.309 203 V C -1.248 174.773 176.094 -0.121 0.000 1.077 203 V CA -0.585 61.591 62.300 -0.207 0.000 0.910 203 V CB 2.191 33.909 31.823 -0.175 0.000 1.008 203 V HN 0.214 nan 8.190 nan 0.000 0.424 204 F N 5.771 125.554 119.950 -0.279 0.000 2.676 204 F HA 0.693 5.217 4.527 -0.005 0.000 0.371 204 F C -1.115 174.482 175.800 -0.338 0.000 1.141 204 F CA -0.862 56.951 58.000 -0.311 0.000 1.133 204 F CB 1.314 40.114 39.000 -0.333 0.000 1.376 204 F HN 0.450 nan 8.300 nan 0.000 0.491 205 L N 5.718 126.503 121.223 -0.731 0.000 2.257 205 L HA 0.875 5.212 4.340 -0.005 0.000 0.290 205 L C -0.772 175.385 176.870 -1.187 0.000 1.044 205 L CA -0.220 54.106 54.840 -0.857 0.000 0.810 205 L CB 0.452 42.111 42.059 -0.667 0.000 1.193 205 L HN 0.663 nan 8.230 nan 0.000 0.425 206 A N 3.054 125.184 122.820 -1.150 0.000 2.587 206 A HA 0.990 5.307 4.320 -0.005 0.000 0.293 206 A C -0.215 177.154 177.584 -0.359 0.000 1.087 206 A CA 0.102 51.665 52.037 -0.790 0.000 0.692 206 A CB 1.429 19.873 19.000 -0.926 0.000 1.291 206 A HN 1.343 nan 8.150 nan 0.000 0.407 207 G N -0.845 107.993 108.800 0.064 0.000 2.373 207 G HA2 0.518 4.475 3.960 -0.005 0.000 0.250 207 G HA3 0.518 4.475 3.960 -0.005 0.000 0.250 207 G C -0.904 174.191 174.900 0.326 0.000 1.304 207 G CA 0.220 45.432 45.100 0.186 0.000 0.948 207 G HN 1.305 nan 8.290 nan 0.000 0.474 208 T N 0.227 114.930 114.554 0.249 0.000 2.824 208 T HA 0.815 5.162 4.350 -0.005 0.000 0.282 208 T C 0.528 175.300 174.700 0.120 0.000 0.993 208 T CA 0.636 62.846 62.100 0.183 0.000 0.967 208 T CB 1.391 70.327 68.868 0.114 0.000 0.960 208 T HN 2.045 nan 8.240 nan 0.000 0.441 209 G N 1.228 110.051 108.800 0.038 0.000 2.623 209 G HA2 0.672 4.629 3.960 -0.005 0.000 0.085 209 G HA3 0.672 4.629 3.960 -0.005 0.000 0.085 209 G C -0.567 174.039 174.900 -0.491 0.000 1.116 209 G CA 0.096 45.098 45.100 -0.163 0.000 1.200 209 G HN 1.083 nan 8.290 nan 0.000 0.556 210 G N -2.052 106.146 108.800 -1.003 0.000 2.506 210 G HA2 0.848 4.805 3.960 -0.005 0.000 0.292 210 G HA3 0.848 4.805 3.960 -0.005 0.000 0.292 210 G C -0.348 173.591 174.900 -1.601 0.000 1.425 210 G CA 0.885 44.989 45.100 -1.660 0.000 0.788 210 G HN 2.196 nan 8.290 nan 0.000 0.490 211 G N -1.411 106.380 108.800 -1.681 0.000 2.325 211 G HA2 0.587 4.544 3.960 -0.005 0.000 0.295 211 G HA3 0.587 4.544 3.960 -0.005 0.000 0.295 211 G C -2.002 172.580 174.900 -0.531 0.000 1.274 211 G CA 0.015 44.649 45.100 -0.777 0.000 0.857 211 G HN 1.433 nan 8.290 nan 0.000 0.499 212 I N -0.533 119.963 120.570 -0.122 0.000 2.619 212 I HA 0.694 4.861 4.170 -0.005 0.000 0.292 212 I C -1.545 174.593 176.117 0.034 0.000 1.100 212 I CA -1.071 60.261 61.300 0.054 0.000 1.043 212 I CB 1.809 39.939 38.000 0.216 0.000 1.239 212 I HN 0.514 nan 8.210 nan 0.000 0.420 213 Y N 4.681 125.161 120.300 0.299 0.000 2.420 213 Y HA 0.392 4.939 4.550 -0.005 0.000 0.334 213 Y C 0.071 176.040 175.900 0.115 0.000 1.094 213 Y CA -0.678 57.531 58.100 0.182 0.000 1.126 213 Y CB 0.954 39.484 38.460 0.117 0.000 1.217 213 Y HN 0.569 nan 8.280 nan 0.000 0.462 214 D N 0.438 120.976 120.400 0.230 0.000 2.718 214 D HA -0.140 4.497 4.640 -0.005 0.000 0.242 214 D C -1.069 175.222 176.300 -0.015 0.000 1.123 214 D CA 0.299 54.348 54.000 0.082 0.000 0.690 214 D CB -1.396 39.437 40.800 0.055 0.000 1.059 214 D HN 0.172 nan 8.370 nan 0.000 0.429 215 V N 0.768 120.622 119.914 -0.100 0.000 2.387 215 V HA 0.036 4.153 4.120 -0.005 0.000 0.260 215 V C 0.887 176.592 176.094 -0.648 0.000 1.054 215 V CA -0.117 61.924 62.300 -0.432 0.000 0.967 215 V CB 0.881 32.415 31.823 -0.481 0.000 1.036 215 V HN 0.030 nan 8.190 nan 0.000 0.481 216 K N 5.248 125.346 120.400 -0.504 0.000 2.312 216 K HA 0.313 4.630 4.320 -0.005 0.000 0.287 216 K C -0.775 175.602 176.600 -0.372 0.000 1.062 216 K CA 0.285 56.370 56.287 -0.336 0.000 0.934 216 K CB 0.435 32.847 32.500 -0.146 0.000 1.027 216 K HN 0.581 nan 8.250 nan 0.000 0.478 217 W N 2.467 123.772 121.300 0.009 0.000 2.578 217 W HA 0.204 4.861 4.660 -0.005 0.000 0.346 217 W C 0.912 177.435 176.519 0.006 0.000 1.075 217 W CA -0.908 56.437 57.345 -0.000 0.000 1.233 217 W CB 0.793 30.263 29.460 0.016 0.000 1.358 217 W HN 0.803 nan 8.180 nan 0.000 0.574 218 N N 0.940 119.794 118.700 0.256 0.000 2.498 218 N HA -0.397 4.340 4.740 -0.005 0.000 0.240 218 N C -0.354 175.215 175.510 0.098 0.000 1.263 218 N CA 1.497 54.632 53.050 0.141 0.000 0.758 218 N CB -1.248 37.307 38.487 0.114 0.000 1.173 218 N HN 0.720 nan 8.380 nan 0.000 0.575 219 D N -2.402 118.051 120.400 0.088 0.000 2.907 219 D HA -0.128 4.509 4.640 -0.005 0.000 0.226 219 D C 0.850 177.186 176.300 0.059 0.000 1.141 219 D CA 1.563 55.597 54.000 0.056 0.000 0.779 219 D CB -1.651 39.174 40.800 0.042 0.000 1.095 219 D HN 0.863 nan 8.370 nan 0.000 0.430 220 G N -0.754 108.096 108.800 0.084 0.000 4.417 220 G HA2 0.286 4.243 3.960 -0.005 0.000 0.221 220 G HA3 0.286 4.243 3.960 -0.005 0.000 0.221 220 G C -0.411 174.558 174.900 0.114 0.000 1.003 220 G CA -0.110 45.038 45.100 0.081 0.000 0.832 220 G HN 0.221 nan 8.290 nan 0.000 0.356 221 L N 2.352 123.670 121.223 0.158 0.000 2.555 221 L HA 0.574 4.911 4.340 -0.005 0.000 0.264 221 L C -0.737 176.296 176.870 0.271 0.000 0.972 221 L CA -0.456 54.523 54.840 0.231 0.000 0.876 221 L CB 1.008 43.222 42.059 0.259 0.000 1.216 221 L HN 0.324 nan 8.230 nan 0.000 0.415 222 R N 2.691 123.332 120.500 0.235 0.000 2.598 222 R HA 0.871 5.209 4.340 -0.005 0.000 0.279 222 R C -0.597 175.879 176.300 0.294 0.000 0.984 222 R CA -0.804 55.393 56.100 0.163 0.000 0.999 222 R CB 1.817 32.175 30.300 0.097 0.000 1.114 222 R HN 0.499 nan 8.270 nan 0.000 0.493 223 S N 0.782 116.578 115.700 0.160 0.000 2.541 223 S HA 0.444 4.911 4.470 -0.005 0.000 0.271 223 S C -1.329 173.203 174.600 -0.112 0.000 1.133 223 S CA -1.026 57.226 58.200 0.086 0.000 0.876 223 S CB 1.770 65.133 63.200 0.272 0.000 1.105 223 S HN 0.568 nan 8.310 nan 0.000 0.470 224 N N 0.882 119.409 118.700 -0.288 0.000 2.284 224 N HA 0.692 5.429 4.740 -0.005 0.000 0.300 224 N C -1.657 173.552 175.510 -0.501 0.000 1.047 224 N CA -0.375 52.580 53.050 -0.159 0.000 0.821 224 N CB 1.005 39.588 38.487 0.160 0.000 1.337 224 N HN 0.418 nan 8.380 nan 0.000 0.482 225 F N 0.157 120.162 119.950 0.091 0.000 2.551 225 F HA 0.674 5.198 4.527 -0.005 0.000 0.316 225 F C 0.449 176.268 175.800 0.032 0.000 1.089 225 F CA -0.593 57.451 58.000 0.073 0.000 0.915 225 F CB 2.041 41.100 39.000 0.099 0.000 1.186 225 F HN 0.466 nan 8.300 nan 0.000 0.456 226 S N 1.833 117.660 115.700 0.211 0.000 2.595 226 S HA 0.736 5.203 4.470 -0.005 0.000 0.270 226 S C -2.233 172.429 174.600 0.103 0.000 1.145 226 S CA -0.875 57.387 58.200 0.103 0.000 0.825 226 S CB 1.768 65.101 63.200 0.222 0.000 1.107 226 S HN 0.760 nan 8.310 nan 0.000 0.461 227 L N 1.595 122.804 121.223 -0.023 0.000 2.349 227 L HA 0.756 5.093 4.340 -0.005 0.000 0.278 227 L C -2.126 174.763 176.870 0.031 0.000 0.996 227 L CA -0.279 54.586 54.840 0.041 0.000 0.825 227 L CB 1.063 43.105 42.059 -0.028 0.000 1.243 227 L HN 0.823 nan 8.230 nan 0.000 0.412 228 Y N 3.052 123.426 120.300 0.122 0.000 2.364 228 Y HA 0.746 5.293 4.550 -0.005 0.000 0.340 228 Y C 0.656 176.583 175.900 0.045 0.000 0.975 228 Y CA -0.418 57.743 58.100 0.102 0.000 1.089 228 Y CB 2.453 40.941 38.460 0.046 0.000 1.192 228 Y HN 0.716 nan 8.280 nan 0.000 0.454 229 G N 3.808 112.692 108.800 0.140 0.000 2.416 229 G HA2 0.787 4.744 3.960 -0.005 0.000 0.329 229 G HA3 0.787 4.744 3.960 -0.005 0.000 0.329 229 G C -0.917 173.846 174.900 -0.228 0.000 1.173 229 G CA -0.779 44.186 45.100 -0.225 0.000 0.929 229 G HN 0.597 nan 8.290 nan 0.000 0.475 230 R N 0.436 120.689 120.500 -0.412 0.000 2.869 230 R HA 0.447 4.784 4.340 -0.005 0.000 0.263 230 R C -1.220 174.814 176.300 -0.444 0.000 1.066 230 R CA -1.016 54.877 56.100 -0.346 0.000 0.960 230 R CB 1.968 32.060 30.300 -0.348 0.000 1.221 230 R HN 0.571 nan 8.270 nan 0.000 0.474 231 N N -0.326 118.164 118.700 -0.350 0.000 2.238 231 N HA 0.481 5.218 4.740 -0.005 0.000 0.302 231 N C -1.686 173.691 175.510 -0.223 0.000 1.072 231 N CA -0.400 52.477 53.050 -0.288 0.000 0.792 231 N CB 1.380 39.795 38.487 -0.119 0.000 1.425 231 N HN 0.172 nan 8.380 nan 0.000 0.478 232 F N 0.971 120.895 119.950 -0.045 0.000 2.492 232 F HA 0.766 5.290 4.527 -0.005 0.000 0.327 232 F C 1.189 176.976 175.800 -0.021 0.000 1.079 232 F CA -0.492 57.490 58.000 -0.030 0.000 0.967 232 F CB 1.341 40.326 39.000 -0.025 0.000 1.169 232 F HN 0.630 nan 8.300 nan 0.000 0.472 233 G N 1.964 110.881 108.800 0.195 0.000 2.642 233 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.231 233 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.231 233 G C -1.021 173.914 174.900 0.060 0.000 1.338 233 G CA -0.550 44.605 45.100 0.093 0.000 0.883 233 G HN 0.789 nan 8.290 nan 0.000 0.570 234 D N -0.139 120.284 120.400 0.038 0.000 2.352 234 D HA 0.390 5.028 4.640 -0.005 0.000 0.245 234 D C 1.554 177.868 176.300 0.024 0.000 1.224 234 D CA -0.425 53.590 54.000 0.025 0.000 0.879 234 D CB 0.750 41.559 40.800 0.016 0.000 1.057 234 D HN 0.514 nan 8.370 nan 0.000 0.491 235 I N 3.430 124.012 120.570 0.020 0.000 2.657 235 I HA -0.209 3.958 4.170 -0.005 0.000 0.261 235 I C 1.222 177.348 176.117 0.015 0.000 1.212 235 I CA 1.389 62.698 61.300 0.015 0.000 1.453 235 I CB 0.092 38.099 38.000 0.011 0.000 1.092 235 I HN 0.426 nan 8.210 nan 0.000 0.452 236 D N -0.412 119.997 120.400 0.014 0.000 2.216 236 D HA -0.065 4.572 4.640 -0.005 0.000 0.208 236 D C 0.647 176.955 176.300 0.013 0.000 0.960 236 D CA 0.499 54.507 54.000 0.013 0.000 0.861 236 D CB -0.137 40.669 40.800 0.010 0.000 0.985 236 D HN 0.312 nan 8.370 nan 0.000 0.493 237 D N 0.975 121.384 120.400 0.014 0.000 2.374 237 D HA 0.010 4.647 4.640 -0.005 0.000 0.240 237 D C 1.353 177.664 176.300 0.018 0.000 1.229 237 D CA -0.043 53.965 54.000 0.015 0.000 0.895 237 D CB 0.955 41.763 40.800 0.014 0.000 1.046 237 D HN -0.089 nan 8.370 nan 0.000 0.498 238 S N 1.925 117.636 115.700 0.017 0.000 2.400 238 S HA -0.226 4.241 4.470 -0.005 0.000 0.232 238 S C 1.743 176.357 174.600 0.023 0.000 1.025 238 S CA 1.317 59.529 58.200 0.020 0.000 0.993 238 S CB -0.307 62.904 63.200 0.018 0.000 0.808 238 S HN 0.422 nan 8.310 nan 0.000 0.478 239 S N 0.798 116.511 115.700 0.021 0.000 2.558 239 S HA 0.188 4.655 4.470 -0.005 0.000 0.217 239 S C 0.965 175.580 174.600 0.026 0.000 0.975 239 S CA 0.331 58.544 58.200 0.022 0.000 0.912 239 S CB -0.459 62.752 63.200 0.017 0.000 0.776 239 S HN 0.526 nan 8.310 nan 0.000 0.526 240 N N 1.124 119.841 118.700 0.027 0.000 2.480 240 N HA 0.284 5.021 4.740 -0.005 0.000 0.281 240 N C -1.241 174.296 175.510 0.045 0.000 1.381 240 N CA -0.173 52.895 53.050 0.032 0.000 0.903 240 N CB 0.923 39.423 38.487 0.022 0.000 1.274 240 N HN 0.222 nan 8.380 nan 0.000 0.505 241 S N -0.229 115.500 115.700 0.048 0.000 2.614 241 S HA 0.691 5.159 4.470 -0.005 0.000 0.288 241 S C -1.437 173.198 174.600 0.060 0.000 1.137 241 S CA -0.393 57.839 58.200 0.054 0.000 0.992 241 S CB 0.833 64.053 63.200 0.034 0.000 1.026 241 S HN -0.071 nan 8.310 nan 0.000 0.486 242 V N 4.759 124.719 119.914 0.078 0.000 2.925 242 V HA 0.516 4.634 4.120 -0.005 0.000 0.311 242 V C -0.752 175.315 176.094 -0.045 0.000 1.104 242 V CA -0.757 61.583 62.300 0.066 0.000 0.954 242 V CB 2.332 34.249 31.823 0.156 0.000 1.022 242 V HN 0.877 nan 8.190 nan 0.000 0.427 243 Q N 2.866 122.618 119.800 -0.080 0.000 2.257 243 Q HA 0.408 4.745 4.340 -0.005 0.000 0.255 243 Q C -0.492 175.307 176.000 -0.335 0.000 0.920 243 Q CA -0.207 55.438 55.803 -0.264 0.000 0.927 243 Q CB 1.685 30.307 28.738 -0.193 0.000 1.229 243 Q HN 0.702 nan 8.270 nan 0.000 0.433 244 N N 2.499 120.841 118.700 -0.595 0.000 2.417 244 N HA 0.268 5.005 4.740 -0.005 0.000 0.274 244 N C -1.647 173.573 175.510 -0.483 0.000 0.987 244 N CA -0.250 52.514 53.050 -0.476 0.000 0.912 244 N CB 0.794 38.803 38.487 -0.796 0.000 1.177 244 N HN 0.415 nan 8.380 nan 0.000 0.490 245 Y N 2.889 123.144 120.300 -0.075 0.000 2.387 245 Y HA 0.507 5.054 4.550 -0.005 0.000 0.336 245 Y C -0.056 175.841 175.900 -0.004 0.000 1.067 245 Y CA -0.577 57.505 58.100 -0.030 0.000 1.114 245 Y CB 1.438 39.889 38.460 -0.015 0.000 1.208 245 Y HN 0.362 nan 8.280 nan 0.000 0.458 246 I N 4.107 124.792 120.570 0.192 0.000 2.466 246 I HA 0.359 4.527 4.170 -0.005 0.000 0.289 246 I C -1.067 175.147 176.117 0.163 0.000 1.026 246 I CA -0.409 60.970 61.300 0.131 0.000 1.078 246 I CB 1.671 39.705 38.000 0.058 0.000 1.249 246 I HN 0.377 nan 8.210 nan 0.000 0.429 247 L N 5.241 126.538 121.223 0.125 0.000 2.313 247 L HA 0.691 5.028 4.340 -0.005 0.000 0.283 247 L C -0.259 176.682 176.870 0.119 0.000 1.013 247 L CA -0.203 54.711 54.840 0.123 0.000 0.816 247 L CB 1.905 44.022 42.059 0.097 0.000 1.236 247 L HN 0.686 nan 8.230 nan 0.000 0.419 248 T N 4.855 119.494 114.554 0.141 0.000 2.952 248 T HA 0.630 4.977 4.350 -0.005 0.000 0.305 248 T C -0.759 173.994 174.700 0.087 0.000 1.064 248 T CA -0.762 61.400 62.100 0.104 0.000 1.008 248 T CB 1.305 70.219 68.868 0.077 0.000 1.078 248 T HN 0.552 nan 8.240 nan 0.000 0.459 249 M N 3.554 123.152 119.600 -0.003 0.000 2.311 249 M HA 0.588 5.065 4.480 -0.005 0.000 0.325 249 M C -1.032 174.998 176.300 -0.449 0.000 1.061 249 M CA -0.675 54.489 55.300 -0.226 0.000 0.957 249 M CB 1.732 34.308 32.600 -0.040 0.000 1.646 249 M HN 0.602 nan 8.290 nan 0.000 0.434 250 N N 1.941 120.270 118.700 -0.618 0.000 2.448 250 N HA 0.446 5.183 4.740 -0.005 0.000 0.279 250 N C -1.848 173.268 175.510 -0.656 0.000 1.025 250 N CA -0.555 52.183 53.050 -0.520 0.000 0.898 250 N CB 1.385 39.761 38.487 -0.185 0.000 1.303 250 N HN 0.834 nan 8.380 nan 0.000 0.495 251 H N 2.117 120.972 119.070 -0.359 0.000 2.469 251 H HA 0.403 4.956 4.556 -0.005 0.000 0.342 251 H C -1.107 173.962 175.328 -0.432 0.000 1.115 251 H CA -0.445 55.466 56.048 -0.228 0.000 1.204 251 H CB 1.216 30.938 29.762 -0.068 0.000 1.492 251 H HN 0.321 nan 8.280 nan 0.000 0.499 252 F N 1.180 121.225 119.950 0.158 0.000 2.507 252 F HA 0.600 5.125 4.527 -0.005 0.000 0.325 252 F C -0.220 175.632 175.800 0.087 0.000 1.116 252 F CA -0.839 57.210 58.000 0.081 0.000 0.930 252 F CB 1.901 40.904 39.000 0.005 0.000 1.146 252 F HN 0.600 nan 8.300 nan 0.000 0.447 253 A N 3.114 126.067 122.820 0.221 0.000 2.815 253 A HA 0.677 4.994 4.320 -0.005 0.000 0.318 253 A C 0.410 178.066 177.584 0.120 0.000 1.186 253 A CA -0.048 52.078 52.037 0.149 0.000 0.754 253 A CB -0.059 19.005 19.000 0.106 0.000 1.151 253 A HN 1.436 nan 8.150 nan 0.000 0.452 254 G N 3.102 111.967 108.800 0.108 0.000 2.536 254 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.280 254 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.280 254 G C -0.702 174.252 174.900 0.090 0.000 1.152 254 G CA 0.298 45.443 45.100 0.076 0.000 0.970 254 G HN 0.802 nan 8.290 nan 0.000 0.549 255 P HA 0.281 nan 4.420 nan 0.000 0.236 255 P C 0.683 178.085 177.300 0.170 0.000 1.177 255 P CA 0.487 63.656 63.100 0.113 0.000 0.773 255 P CB 0.211 31.954 31.700 0.071 0.000 0.878 256 L N 0.657 121.966 121.223 0.143 0.000 2.334 256 L HA 0.394 4.731 4.340 -0.005 0.000 0.277 256 L C -0.114 176.846 176.870 0.149 0.000 1.075 256 L CA -0.265 54.656 54.840 0.135 0.000 0.804 256 L CB 1.131 43.242 42.059 0.086 0.000 1.174 256 L HN -0.128 nan 8.230 nan 0.000 0.438 257 Q N 5.479 125.348 119.800 0.115 0.000 2.323 257 Q HA 0.483 4.820 4.340 -0.005 0.000 0.271 257 Q C -1.694 174.271 176.000 -0.058 0.000 1.048 257 Q CA -0.621 55.151 55.803 -0.052 0.000 0.792 257 Q CB 1.852 30.606 28.738 0.027 0.000 1.280 257 Q HN 0.772 nan 8.270 nan 0.000 0.441 258 M N 5.742 125.263 119.600 -0.132 0.000 2.142 258 M HA 0.439 4.916 4.480 -0.005 0.000 0.299 258 M C -1.906 174.336 176.300 -0.096 0.000 0.960 258 M CA -0.489 54.791 55.300 -0.032 0.000 0.920 258 M CB 1.623 34.258 32.600 0.059 0.000 1.541 258 M HN 0.845 nan 8.290 nan 0.000 0.429 259 M N 5.843 125.413 119.600 -0.051 0.000 2.311 259 M HA 0.668 5.146 4.480 -0.005 0.000 0.325 259 M C -2.041 174.275 176.300 0.028 0.000 1.061 259 M CA -0.618 54.650 55.300 -0.053 0.000 0.957 259 M CB 1.632 34.231 32.600 -0.002 0.000 1.646 259 M HN 0.542 nan 8.290 nan 0.000 0.434 260 V N 3.507 123.431 119.914 0.016 0.000 2.569 260 V HA 0.574 4.691 4.120 -0.005 0.000 0.301 260 V C -0.887 175.251 176.094 0.073 0.000 1.044 260 V CA -0.585 61.755 62.300 0.068 0.000 0.874 260 V CB 2.043 33.912 31.823 0.077 0.000 1.002 260 V HN 0.945 nan 8.190 nan 0.000 0.424 261 S N 2.359 118.121 115.700 0.103 0.000 2.526 261 S HA 0.834 5.301 4.470 -0.005 0.000 0.293 261 S C 0.094 174.745 174.600 0.085 0.000 1.092 261 S CA -0.630 57.617 58.200 0.079 0.000 0.980 261 S CB 2.117 65.332 63.200 0.025 0.000 1.048 261 S HN 1.084 nan 8.310 nan 0.000 0.483 262 G N 1.967 110.814 108.800 0.077 0.000 2.417 262 G HA2 0.666 4.623 3.960 -0.005 0.000 0.320 262 G HA3 0.666 4.623 3.960 -0.005 0.000 0.320 262 G C -0.900 174.044 174.900 0.073 0.000 1.204 262 G CA -0.714 44.431 45.100 0.075 0.000 0.923 262 G HN 0.603 nan 8.290 nan 0.000 0.466 263 L N 1.200 122.465 121.223 0.070 0.000 2.346 263 L HA 0.803 5.140 4.340 -0.005 0.000 0.274 263 L C -0.096 176.828 176.870 0.089 0.000 1.007 263 L CA -1.212 53.672 54.840 0.073 0.000 0.818 263 L CB 2.430 44.522 42.059 0.056 0.000 1.284 263 L HN 0.526 nan 8.230 nan 0.000 0.424 264 R N 1.997 122.561 120.500 0.106 0.000 2.508 264 R HA 0.686 5.023 4.340 -0.005 0.000 0.283 264 R C -1.719 174.661 176.300 0.133 0.000 1.120 264 R CA -0.320 55.850 56.100 0.117 0.000 0.958 264 R CB 2.042 32.407 30.300 0.108 0.000 1.215 264 R HN 0.887 nan 8.270 nan 0.000 0.427 265 A N 5.207 128.113 122.820 0.144 0.000 2.536 265 A HA 0.266 4.583 4.320 -0.005 0.000 0.329 265 A C -0.523 177.147 177.584 0.142 0.000 1.321 265 A CA -0.679 51.450 52.037 0.153 0.000 0.804 265 A CB 0.625 19.803 19.000 0.296 0.000 1.126 265 A HN 0.735 nan 8.150 nan 0.000 0.480 266 K N 2.413 122.884 120.400 0.120 0.000 2.453 266 K HA 0.073 4.390 4.320 -0.005 0.000 0.280 266 K C -0.618 176.034 176.600 0.087 0.000 1.045 266 K CA 0.459 56.802 56.287 0.093 0.000 1.059 266 K CB 0.079 32.628 32.500 0.082 0.000 0.901 266 K HN 0.681 nan 8.250 nan 0.000 0.475 267 D N 2.263 122.706 120.400 0.072 0.000 2.723 267 D HA -0.207 4.430 4.640 -0.005 0.000 0.236 267 D C 0.401 176.743 176.300 0.069 0.000 1.138 267 D CA 0.874 54.910 54.000 0.060 0.000 0.676 267 D CB -1.171 39.659 40.800 0.051 0.000 1.069 267 D HN 0.746 nan 8.370 nan 0.000 0.430 268 N N 1.276 120.026 118.700 0.084 0.000 2.188 268 N HA -0.154 4.583 4.740 -0.005 0.000 0.184 268 N C 1.168 176.698 175.510 0.034 0.000 1.018 268 N CA 1.943 55.045 53.050 0.087 0.000 0.858 268 N CB 0.091 38.637 38.487 0.099 0.000 0.989 268 N HN 0.366 nan 8.380 nan 0.000 0.426 269 D N -0.398 120.017 120.400 0.025 0.000 2.378 269 D HA -0.106 4.531 4.640 -0.005 0.000 0.222 269 D C 0.352 176.662 176.300 0.016 0.000 0.980 269 D CA 0.854 54.861 54.000 0.011 0.000 0.907 269 D CB -0.489 40.317 40.800 0.010 0.000 0.899 269 D HN 0.451 nan 8.370 nan 0.000 0.527 270 E N -0.401 119.814 120.200 0.025 0.000 2.496 270 E HA 0.176 4.523 4.350 -0.005 0.000 0.200 270 E C -0.133 176.482 176.600 0.025 0.000 1.016 270 E CA -0.439 55.975 56.400 0.024 0.000 0.962 270 E CB 0.464 30.180 29.700 0.026 0.000 1.071 270 E HN 0.124 nan 8.360 nan 0.000 0.457 271 R N 1.825 122.341 120.500 0.026 0.000 2.248 271 R HA 0.178 4.516 4.340 -0.005 0.000 0.328 271 R C -0.243 176.068 176.300 0.018 0.000 1.067 271 R CA 0.166 56.283 56.100 0.027 0.000 0.924 271 R CB 0.615 30.935 30.300 0.032 0.000 1.013 271 R HN -0.088 nan 8.270 nan 0.000 0.454 272 K N 2.784 123.194 120.400 0.017 0.000 2.183 272 K HA 0.075 4.392 4.320 -0.005 0.000 0.274 272 K C -0.166 176.440 176.600 0.010 0.000 1.009 272 K CA -0.721 55.573 56.287 0.012 0.000 0.888 272 K CB 1.047 33.554 32.500 0.012 0.000 1.078 272 K HN 0.546 nan 8.250 nan 0.000 0.459 273 D N 0.727 121.130 120.400 0.005 0.000 2.346 273 D HA -0.091 4.547 4.640 -0.005 0.000 0.249 273 D C 0.976 177.278 176.300 0.003 0.000 1.308 273 D CA -0.312 53.690 54.000 0.002 0.000 0.987 273 D CB 0.321 41.119 40.800 -0.004 0.000 1.114 273 D HN 0.375 nan 8.370 nan 0.000 0.529 274 S N -0.936 114.764 115.700 0.000 0.000 2.400 274 S HA -0.266 4.201 4.470 -0.005 0.000 0.232 274 S C 1.461 176.061 174.600 0.000 0.000 1.025 274 S CA 1.037 59.237 58.200 0.001 0.000 0.993 274 S CB -0.757 62.443 63.200 -0.001 0.000 0.808 274 S HN 0.519 nan 8.310 nan 0.000 0.478 275 N N 1.427 120.126 118.700 -0.001 0.000 2.171 275 N HA 0.053 4.790 4.740 -0.005 0.000 0.184 275 N C 1.395 176.906 175.510 0.001 0.000 1.021 275 N CA 1.267 54.316 53.050 -0.001 0.000 0.854 275 N CB -0.121 38.363 38.487 -0.004 0.000 0.994 275 N HN 0.686 nan 8.380 nan 0.000 0.426 276 G N 0.032 108.833 108.800 0.002 0.000 2.370 276 G HA2 -0.138 3.820 3.960 -0.005 0.000 0.174 276 G HA3 -0.138 3.820 3.960 -0.005 0.000 0.174 276 G C -0.281 174.622 174.900 0.004 0.000 1.002 276 G CA -0.588 44.514 45.100 0.004 0.000 0.730 276 G HN 0.164 nan 8.290 nan 0.000 0.497 277 N N 0.540 119.242 118.700 0.003 0.000 2.495 277 N HA 0.488 5.225 4.740 -0.005 0.000 0.280 277 N C 0.413 175.926 175.510 0.005 0.000 1.168 277 N CA -0.395 52.657 53.050 0.003 0.000 0.978 277 N CB 1.207 39.695 38.487 0.001 0.000 1.191 277 N HN 0.155 nan 8.380 nan 0.000 0.497 278 L N 1.503 122.730 121.223 0.007 0.000 2.499 278 L HA 0.014 4.351 4.340 -0.005 0.000 0.273 278 L C 1.682 178.555 176.870 0.006 0.000 1.195 278 L CA -0.268 54.577 54.840 0.008 0.000 0.882 278 L CB 0.505 42.570 42.059 0.010 0.000 1.133 278 L HN 0.670 nan 8.230 nan 0.000 0.483 279 A N 3.682 126.505 122.820 0.005 0.000 1.972 279 A HA -0.101 4.217 4.320 -0.005 0.000 0.219 279 A C 2.065 179.653 177.584 0.006 0.000 1.169 279 A CA 1.419 53.457 52.037 0.001 0.000 0.635 279 A CB 0.001 19.000 19.000 -0.002 0.000 0.810 279 A HN 0.804 nan 8.150 nan 0.000 0.446 280 K N -4.672 115.733 120.400 0.007 0.000 2.763 280 K HA 0.303 4.621 4.320 -0.005 0.000 0.207 280 K C 1.396 178.004 176.600 0.015 0.000 1.532 280 K CA 1.104 57.400 56.287 0.015 0.000 1.059 280 K CB 0.344 32.844 32.500 0.000 0.000 1.854 280 K HN 0.649 nan 8.250 nan 0.000 0.497 281 G N 2.119 110.923 108.800 0.007 0.000 2.729 281 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.216 281 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.216 281 G C 0.224 175.127 174.900 0.005 0.000 1.252 281 G CA 0.788 45.893 45.100 0.009 0.000 0.751 281 G HN 0.459 nan 8.290 nan 0.000 0.527 282 D N 1.844 122.246 120.400 0.002 0.000 2.491 282 D HA 0.636 5.274 4.640 -0.005 0.000 0.228 282 D C 0.935 177.221 176.300 -0.023 0.000 1.183 282 D CA 0.761 54.757 54.000 -0.006 0.000 0.827 282 D CB -0.171 40.627 40.800 -0.003 0.000 0.989 282 D HN 1.016 nan 8.370 nan 0.000 0.494 283 A N 0.332 123.135 122.820 -0.027 0.000 2.371 283 A HA 0.610 4.927 4.320 -0.005 0.000 0.257 283 A C 0.631 178.187 177.584 -0.047 0.000 1.089 283 A CA -0.182 51.822 52.037 -0.054 0.000 0.794 283 A CB 0.435 19.393 19.000 -0.069 0.000 1.029 283 A HN 0.415 nan 8.150 nan 0.000 0.488 284 A N 1.403 124.183 122.820 -0.067 0.000 2.351 284 A HA 0.447 4.764 4.320 -0.005 0.000 0.257 284 A C 0.664 178.251 177.584 0.004 0.000 1.087 284 A CA -0.462 51.553 52.037 -0.037 0.000 0.798 284 A CB 0.092 19.055 19.000 -0.061 0.000 1.033 284 A HN 0.827 nan 8.150 nan 0.000 0.488 285 N N -0.651 118.070 118.700 0.035 0.000 2.294 285 N HA 0.077 4.814 4.740 -0.005 0.000 0.186 285 N C 0.340 175.903 175.510 0.089 0.000 1.107 285 N CA 1.220 54.312 53.050 0.071 0.000 0.884 285 N CB 0.566 39.089 38.487 0.060 0.000 1.030 285 N HN 0.877 nan 8.380 nan 0.000 0.482 286 T N -2.826 111.771 114.554 0.071 0.000 2.804 286 T HA 0.841 5.188 4.350 -0.005 0.000 0.290 286 T C -0.067 174.673 174.700 0.066 0.000 1.099 286 T CA -0.801 61.345 62.100 0.077 0.000 1.011 286 T CB 2.470 71.380 68.868 0.071 0.000 1.291 286 T HN 0.062 nan 8.240 nan 0.000 0.523 287 G N -0.856 107.986 108.800 0.069 0.000 2.523 287 G HA2 0.570 4.527 3.960 -0.005 0.000 0.291 287 G HA3 0.570 4.527 3.960 -0.005 0.000 0.291 287 G C -2.138 172.801 174.900 0.065 0.000 1.450 287 G CA -0.531 44.603 45.100 0.056 0.000 0.790 287 G HN 0.928 nan 8.290 nan 0.000 0.496 288 V N 0.862 120.809 119.914 0.056 0.000 2.876 288 V HA 0.763 4.880 4.120 -0.005 0.000 0.312 288 V C -1.084 175.027 176.094 0.027 0.000 1.085 288 V CA -0.711 61.626 62.300 0.062 0.000 0.945 288 V CB 2.211 34.083 31.823 0.082 0.000 1.017 288 V HN 1.004 nan 8.190 nan 0.000 0.428 289 H N 2.322 121.356 119.070 -0.061 0.000 2.974 289 H HA 0.833 5.386 4.556 -0.005 0.000 0.366 289 H C -1.127 174.176 175.328 -0.043 0.000 1.155 289 H CA 0.102 56.085 56.048 -0.109 0.000 1.186 289 H CB 2.288 31.987 29.762 -0.105 0.000 1.799 289 H HN 0.889 nan 8.280 nan 0.000 0.541 290 A N 4.413 127.033 122.820 -0.332 0.000 2.556 290 A HA 0.619 4.936 4.320 -0.005 0.000 0.294 290 A C -1.972 175.516 177.584 -0.161 0.000 1.091 290 A CA -0.702 51.282 52.037 -0.088 0.000 0.704 290 A CB 2.182 21.173 19.000 -0.014 0.000 1.300 290 A HN 0.440 nan 8.150 nan 0.000 0.406 291 L N 1.510 122.740 121.223 0.011 0.000 2.493 291 L HA 0.646 4.983 4.340 -0.005 0.000 0.265 291 L C -2.069 174.847 176.870 0.077 0.000 0.954 291 L CA -0.399 54.475 54.840 0.057 0.000 0.844 291 L CB 1.469 43.613 42.059 0.142 0.000 1.302 291 L HN 0.796 nan 8.230 nan 0.000 0.405 292 L N 4.571 125.852 121.223 0.097 0.000 2.345 292 L HA 0.675 5.012 4.340 -0.005 0.000 0.274 292 L C 0.060 176.999 176.870 0.116 0.000 0.999 292 L CA -0.318 54.580 54.840 0.096 0.000 0.849 292 L CB 1.611 43.728 42.059 0.096 0.000 1.220 292 L HN 0.861 nan 8.230 nan 0.000 0.422 293 G N 4.210 113.086 108.800 0.126 0.000 2.453 293 G HA2 0.668 4.625 3.960 -0.005 0.000 0.323 293 G HA3 0.668 4.625 3.960 -0.005 0.000 0.323 293 G C -1.516 173.404 174.900 0.035 0.000 1.198 293 G CA -0.472 44.687 45.100 0.098 0.000 0.959 293 G HN 0.425 nan 8.290 nan 0.000 0.482 294 L N 1.670 122.825 121.223 -0.113 0.000 2.377 294 L HA 0.336 4.673 4.340 -0.005 0.000 0.270 294 L C -0.963 175.753 176.870 -0.257 0.000 0.991 294 L CA -0.843 53.948 54.840 -0.081 0.000 0.851 294 L CB 1.434 43.469 42.059 -0.040 0.000 1.218 294 L HN 0.606 nan 8.230 nan 0.000 0.420 295 H N 2.783 121.802 119.070 -0.084 0.000 2.685 295 H HA 0.341 4.895 4.556 -0.005 0.000 0.286 295 H C -0.308 174.956 175.328 -0.106 0.000 1.102 295 H CA -0.492 55.473 56.048 -0.139 0.000 1.254 295 H CB 0.341 30.014 29.762 -0.148 0.000 1.397 295 H HN 0.418 nan 8.280 nan 0.000 0.473 296 N N 1.525 120.176 118.700 -0.082 0.000 2.495 296 N HA 0.043 4.780 4.740 -0.005 0.000 0.280 296 N C 0.086 175.573 175.510 -0.038 0.000 1.168 296 N CA -0.317 52.694 53.050 -0.065 0.000 0.978 296 N CB 1.421 39.833 38.487 -0.125 0.000 1.191 296 N HN 0.598 nan 8.380 nan 0.000 0.497 297 D N -0.891 119.507 120.400 -0.005 0.000 2.424 297 D HA 0.125 4.762 4.640 -0.005 0.000 0.220 297 D C -0.459 175.867 176.300 0.043 0.000 1.150 297 D CA 0.095 54.109 54.000 0.024 0.000 0.831 297 D CB 0.268 41.086 40.800 0.030 0.000 0.981 297 D HN 0.473 nan 8.370 nan 0.000 0.500 298 S N -1.194 114.522 115.700 0.027 0.000 2.579 298 S HA 0.349 4.816 4.470 -0.005 0.000 0.272 298 S C -0.600 174.038 174.600 0.063 0.000 1.141 298 S CA -0.967 57.279 58.200 0.077 0.000 0.843 298 S CB 0.751 63.999 63.200 0.080 0.000 1.122 298 S HN -0.009 nan 8.310 nan 0.000 0.468 299 F N 3.161 123.118 119.950 0.011 0.000 2.604 299 F HA 0.295 4.820 4.527 -0.005 0.000 0.337 299 F C -0.179 175.692 175.800 0.119 0.000 1.294 299 F CA -0.309 57.702 58.000 0.018 0.000 1.066 299 F CB -1.447 37.624 39.000 0.118 0.000 1.391 299 F HN 0.691 nan 8.300 nan 0.000 0.652 300 Y N 2.380 122.514 120.300 -0.277 0.000 3.721 300 Y HA -0.263 4.285 4.550 -0.005 0.000 0.218 300 Y C 1.568 177.418 175.900 -0.083 0.000 1.188 300 Y CA 0.736 58.690 58.100 -0.244 0.000 1.607 300 Y CB -1.592 36.627 38.460 -0.403 0.000 1.496 300 Y HN 0.897 nan 8.280 nan 0.000 0.626 301 G N -0.859 107.988 108.800 0.079 0.000 2.168 301 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.257 301 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.257 301 G C 0.250 175.217 174.900 0.112 0.000 0.997 301 G CA 0.624 45.775 45.100 0.086 0.000 0.708 301 G HN 0.666 nan 8.290 nan 0.000 0.520 302 L N -1.564 119.762 121.223 0.171 0.000 3.086 302 L HA 0.630 4.968 4.340 -0.005 0.000 0.274 302 L C 0.525 177.509 176.870 0.190 0.000 1.184 302 L CA 0.330 55.271 54.840 0.168 0.000 1.002 302 L CB 0.309 42.472 42.059 0.174 0.000 1.383 302 L HN 0.424 nan 8.230 nan 0.000 0.582 303 R N -0.812 119.823 120.500 0.225 0.000 2.728 303 R HA 0.305 4.642 4.340 -0.005 0.000 0.274 303 R C -1.589 174.821 176.300 0.183 0.000 1.032 303 R CA -0.670 55.540 56.100 0.184 0.000 0.866 303 R CB 1.109 31.523 30.300 0.190 0.000 1.263 303 R HN -0.112 nan 8.270 nan 0.000 0.475 304 D N 0.451 120.925 120.400 0.122 0.000 2.423 304 D HA 0.458 5.095 4.640 -0.005 0.000 0.238 304 D C 0.635 177.026 176.300 0.152 0.000 1.142 304 D CA 1.837 55.907 54.000 0.116 0.000 0.884 304 D CB 1.464 42.313 40.800 0.081 0.000 1.199 304 D HN 0.787 nan 8.370 nan 0.000 0.438 305 G N -0.040 108.858 108.800 0.163 0.000 2.384 305 G HA2 0.374 4.331 3.960 -0.005 0.000 0.150 305 G HA3 0.374 4.331 3.960 -0.005 0.000 0.150 305 G C -1.214 173.796 174.900 0.184 0.000 1.269 305 G CA 0.070 45.294 45.100 0.206 0.000 1.094 305 G HN 1.041 nan 8.290 nan 0.000 0.467 306 S N -1.433 114.385 115.700 0.196 0.000 2.587 306 S HA 0.943 5.410 4.470 -0.005 0.000 0.269 306 S C -0.639 173.899 174.600 -0.102 0.000 1.154 306 S CA 0.642 58.883 58.200 0.068 0.000 0.824 306 S CB 1.440 64.721 63.200 0.135 0.000 1.118 306 S HN 2.568 nan 8.310 nan 0.000 0.462 307 S N 0.065 115.563 115.700 -0.337 0.000 2.595 307 S HA 0.805 5.273 4.470 -0.005 0.000 0.270 307 S C -1.950 172.258 174.600 -0.653 0.000 1.145 307 S CA -1.170 56.585 58.200 -0.742 0.000 0.825 307 S CB 1.435 63.811 63.200 -1.373 0.000 1.107 307 S HN 0.941 nan 8.310 nan 0.000 0.461 308 K N 0.290 120.229 120.400 -0.769 0.000 2.542 308 K HA 0.733 5.050 4.320 -0.005 0.000 0.259 308 K C -1.654 174.786 176.600 -0.266 0.000 0.932 308 K CA -0.687 55.291 56.287 -0.515 0.000 0.820 308 K CB 2.517 34.734 32.500 -0.472 0.000 1.345 308 K HN 0.718 nan 8.250 nan 0.000 0.432 309 T N 0.880 115.352 114.554 -0.138 0.000 2.916 309 T HA 0.715 5.062 4.350 -0.005 0.000 0.298 309 T C -1.462 173.277 174.700 0.066 0.000 1.031 309 T CA -0.773 61.350 62.100 0.038 0.000 0.993 309 T CB 1.750 70.662 68.868 0.073 0.000 1.045 309 T HN 0.664 nan 8.240 nan 0.000 0.454 310 A N 2.508 125.417 122.820 0.148 0.000 2.486 310 A HA 0.840 5.157 4.320 -0.005 0.000 0.300 310 A C -1.680 175.995 177.584 0.152 0.000 1.048 310 A CA -0.695 51.445 52.037 0.171 0.000 0.696 310 A CB 1.446 20.606 19.000 0.267 0.000 1.278 310 A HN 0.719 nan 8.150 nan 0.000 0.405 311 L N 2.690 124.001 121.223 0.147 0.000 2.319 311 L HA 0.764 5.101 4.340 -0.005 0.000 0.281 311 L C -1.631 175.321 176.870 0.137 0.000 1.005 311 L CA -0.299 54.645 54.840 0.174 0.000 0.828 311 L CB 0.971 43.153 42.059 0.204 0.000 1.227 311 L HN 0.562 nan 8.230 nan 0.000 0.415 312 L N 5.944 127.226 121.223 0.098 0.000 2.334 312 L HA 0.588 4.925 4.340 -0.005 0.000 0.276 312 L C -1.060 175.691 176.870 -0.198 0.000 1.014 312 L CA -0.454 54.346 54.840 -0.067 0.000 0.815 312 L CB 1.592 43.610 42.059 -0.070 0.000 1.268 312 L HN 0.562 nan 8.230 nan 0.000 0.428 313 Y N 0.862 120.803 120.300 -0.598 0.000 2.492 313 Y HA 0.834 5.381 4.550 -0.005 0.000 0.346 313 Y C -0.352 175.136 175.900 -0.687 0.000 0.997 313 Y CA -0.906 56.667 58.100 -0.878 0.000 1.025 313 Y CB 2.371 40.083 38.460 -1.247 0.000 1.263 313 Y HN 0.609 nan 8.280 nan 0.000 0.454 314 G N 4.190 111.984 108.800 -1.675 0.000 2.733 314 G HA2 0.424 4.381 3.960 -0.005 0.000 0.297 314 G HA3 0.424 4.381 3.960 -0.005 0.000 0.297 314 G C -2.573 171.750 174.900 -0.962 0.000 1.422 314 G CA -0.658 43.797 45.100 -1.076 0.000 0.942 314 G HN 0.803 nan 8.290 nan 0.000 0.510 315 H N 0.120 118.831 119.070 -0.598 0.000 2.806 315 H HA 0.568 5.121 4.556 -0.005 0.000 0.367 315 H C 0.794 176.023 175.328 -0.165 0.000 1.136 315 H CA 0.789 56.647 56.048 -0.317 0.000 1.178 315 H CB 1.915 31.587 29.762 -0.151 0.000 1.718 315 H HN 1.566 nan 8.280 nan 0.000 0.540 316 G N 3.127 111.586 108.800 -0.568 0.000 2.556 316 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.283 316 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.283 316 G C 1.092 175.882 174.900 -0.183 0.000 1.177 316 G CA 0.376 45.309 45.100 -0.279 0.000 0.978 316 G HN 0.587 nan 8.290 nan 0.000 0.554 317 L N 2.053 123.232 121.223 -0.074 0.000 2.450 317 L HA 0.121 4.458 4.340 -0.005 0.000 0.224 317 L C 2.823 179.680 176.870 -0.022 0.000 1.149 317 L CA 1.283 56.109 54.840 -0.023 0.000 0.816 317 L CB -0.530 41.577 42.059 0.080 0.000 0.932 317 L HN 0.696 nan 8.230 nan 0.000 0.449 318 G N -1.300 107.469 108.800 -0.051 0.000 3.141 318 G HA2 0.147 4.104 3.960 -0.005 0.000 0.218 318 G HA3 0.147 4.104 3.960 -0.005 0.000 0.218 318 G C 1.518 176.352 174.900 -0.110 0.000 1.170 318 G CA 0.490 45.574 45.100 -0.026 0.000 0.769 318 G HN 0.370 nan 8.290 nan 0.000 0.546 319 A N 0.380 123.085 122.820 -0.191 0.000 2.121 319 A HA 0.122 4.439 4.320 -0.005 0.000 0.218 319 A C 1.331 178.807 177.584 -0.181 0.000 1.154 319 A CA 0.835 52.716 52.037 -0.259 0.000 0.679 319 A CB 0.006 18.820 19.000 -0.311 0.000 0.795 319 A HN 0.281 nan 8.150 nan 0.000 0.458 320 E N 0.612 120.751 120.200 -0.103 0.000 1.993 320 E HA 0.296 4.643 4.350 -0.005 0.000 0.271 320 E C 0.881 177.482 176.600 0.002 0.000 1.008 320 E CA 0.088 56.456 56.400 -0.052 0.000 0.814 320 E CB 0.471 30.154 29.700 -0.029 0.000 1.098 320 E HN 0.270 nan 8.360 nan 0.000 0.407 321 V N 2.556 122.479 119.914 0.015 0.000 2.759 321 V HA -0.063 4.054 4.120 -0.005 0.000 0.256 321 V C 1.840 178.030 176.094 0.160 0.000 1.080 321 V CA 1.741 64.122 62.300 0.134 0.000 1.101 321 V CB -0.364 31.448 31.823 -0.018 0.000 0.698 321 V HN 0.484 nan 8.190 nan 0.000 0.477 322 K N 1.511 121.940 120.400 0.048 0.000 2.065 322 K HA 0.256 4.573 4.320 -0.005 0.000 0.211 322 K C 1.469 178.060 176.600 -0.016 0.000 1.025 322 K CA 0.802 57.094 56.287 0.009 0.000 0.948 322 K CB -0.528 31.972 32.500 0.000 0.000 0.798 322 K HN 0.516 nan 8.250 nan 0.000 0.450 323 G N 2.637 111.435 108.800 -0.003 0.000 2.716 323 G HA2 0.228 4.185 3.960 -0.005 0.000 0.296 323 G HA3 0.228 4.185 3.960 -0.005 0.000 0.296 323 G C -0.140 174.725 174.900 -0.060 0.000 0.811 323 G CA -0.367 44.756 45.100 0.037 0.000 1.758 323 G HN 0.289 nan 8.290 nan 0.000 0.512 324 I N 1.437 121.900 120.570 -0.178 0.000 2.741 324 I HA 0.062 4.229 4.170 -0.005 0.000 0.288 324 I C 1.571 177.597 176.117 -0.151 0.000 1.192 324 I CA 1.223 62.378 61.300 -0.242 0.000 1.426 324 I CB 0.571 38.326 38.000 -0.409 0.000 1.367 324 I HN 0.664 nan 8.210 nan 0.000 0.563 325 G N 4.365 113.131 108.800 -0.058 0.000 2.179 325 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.257 325 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.257 325 G C 0.753 175.714 174.900 0.101 0.000 1.010 325 G CA 0.653 45.765 45.100 0.020 0.000 0.736 325 G HN 0.832 nan 8.290 nan 0.000 0.513 326 S N -1.694 114.082 115.700 0.127 0.000 2.540 326 S HA 0.335 4.802 4.470 -0.005 0.000 0.218 326 S C 0.287 175.028 174.600 0.235 0.000 0.977 326 S CA 0.588 58.890 58.200 0.170 0.000 0.918 326 S CB 0.785 64.018 63.200 0.055 0.000 0.806 326 S HN 0.314 nan 8.310 nan 0.000 0.496 327 D N 1.129 121.643 120.400 0.190 0.000 2.453 327 D HA 0.478 5.115 4.640 -0.005 0.000 0.238 327 D C 0.738 176.835 176.300 -0.338 0.000 1.088 327 D CA -0.371 53.627 54.000 -0.005 0.000 0.854 327 D CB 1.271 42.079 40.800 0.013 0.000 1.076 327 D HN 0.225 nan 8.370 nan 0.000 0.533 328 G N 2.014 110.370 108.800 -0.739 0.000 2.985 328 G HA2 0.147 4.104 3.960 -0.005 0.000 0.209 328 G HA3 0.147 4.104 3.960 -0.005 0.000 0.209 328 G C 0.978 175.543 174.900 -0.558 0.000 1.165 328 G CA 0.422 44.701 45.100 -1.367 0.000 0.776 328 G HN 0.502 nan 8.290 nan 0.000 0.541 329 A N 0.042 122.714 122.820 -0.246 0.000 2.308 329 A HA 0.547 4.864 4.320 -0.005 0.000 0.217 329 A C 0.872 178.471 177.584 0.025 0.000 1.216 329 A CA -0.381 51.621 52.037 -0.058 0.000 0.864 329 A CB -0.031 18.979 19.000 0.018 0.000 0.902 329 A HN 0.275 nan 8.150 nan 0.000 0.499 330 L N 0.943 122.121 121.223 -0.075 0.000 2.456 330 L HA 0.200 4.538 4.340 -0.005 0.000 0.272 330 L C 0.764 177.537 176.870 -0.162 0.000 1.189 330 L CA -0.214 54.523 54.840 -0.172 0.000 0.846 330 L CB 0.409 42.337 42.059 -0.218 0.000 1.111 330 L HN 0.323 nan 8.230 nan 0.000 0.475 331 R N 2.812 123.198 120.500 -0.190 0.000 2.577 331 R HA 0.183 4.520 4.340 -0.005 0.000 0.269 331 R C -1.573 174.634 176.300 -0.154 0.000 1.084 331 R CA -1.483 54.533 56.100 -0.141 0.000 1.163 331 R CB 0.205 30.429 30.300 -0.127 0.000 1.100 331 R HN 0.334 nan 8.270 nan 0.000 0.547 332 P HA -0.106 nan 4.420 nan 0.000 0.218 332 P C 0.740 177.967 177.300 -0.123 0.000 1.148 332 P CA 1.226 64.285 63.100 -0.068 0.000 0.822 332 P CB 0.198 31.896 31.700 -0.003 0.000 0.784 333 G N -1.202 107.525 108.800 -0.122 0.000 3.233 333 G HA2 0.288 4.245 3.960 -0.005 0.000 0.227 333 G HA3 0.288 4.245 3.960 -0.005 0.000 0.227 333 G C 0.362 175.076 174.900 -0.310 0.000 1.175 333 G CA 0.054 45.083 45.100 -0.119 0.000 0.781 333 G HN 0.347 nan 8.290 nan 0.000 0.542 334 A N 0.538 123.114 122.820 -0.407 0.000 2.546 334 A HA 0.429 4.746 4.320 -0.005 0.000 0.243 334 A C -0.465 176.839 177.584 -0.467 0.000 1.063 334 A CA 0.196 52.010 52.037 -0.372 0.000 0.757 334 A CB 0.232 19.008 19.000 -0.374 0.000 0.991 334 A HN 0.274 nan 8.150 nan 0.000 0.503 335 D N 0.796 121.060 120.400 -0.227 0.000 2.757 335 D HA 0.600 5.237 4.640 -0.005 0.000 0.249 335 D C -0.855 175.392 176.300 -0.088 0.000 1.168 335 D CA 0.032 53.980 54.000 -0.086 0.000 0.870 335 D CB 1.394 42.301 40.800 0.177 0.000 1.411 335 D HN 0.399 nan 8.370 nan 0.000 0.525 336 T N 3.008 117.416 114.554 -0.242 0.000 2.916 336 T HA 0.477 4.824 4.350 -0.005 0.000 0.298 336 T C -1.286 173.256 174.700 -0.264 0.000 1.031 336 T CA -0.522 61.466 62.100 -0.186 0.000 0.993 336 T CB 0.783 69.520 68.868 -0.218 0.000 1.045 336 T HN 0.274 nan 8.240 nan 0.000 0.454 337 W N 1.870 123.159 121.300 -0.017 0.000 2.702 337 W HA 0.741 5.398 4.660 -0.005 0.000 0.331 337 W C 0.137 176.614 176.519 -0.070 0.000 1.049 337 W CA -0.836 56.523 57.345 0.024 0.000 1.230 337 W CB 1.633 31.120 29.460 0.045 0.000 1.408 337 W HN 0.401 nan 8.180 nan 0.000 0.492 338 R N 3.685 124.304 120.500 0.198 0.000 2.626 338 R HA 0.662 5.000 4.340 -0.005 0.000 0.274 338 R C -1.978 174.396 176.300 0.124 0.000 1.031 338 R CA -0.803 55.342 56.100 0.074 0.000 0.898 338 R CB 2.133 32.441 30.300 0.013 0.000 1.222 338 R HN 0.737 nan 8.270 nan 0.000 0.455 339 I N 2.736 123.361 120.570 0.091 0.000 2.498 339 I HA 0.653 4.820 4.170 -0.005 0.000 0.290 339 I C -1.451 174.749 176.117 0.138 0.000 1.032 339 I CA -0.532 60.840 61.300 0.119 0.000 1.073 339 I CB 1.839 39.902 38.000 0.104 0.000 1.251 339 I HN 0.812 nan 8.210 nan 0.000 0.426 340 A N 5.188 128.105 122.820 0.162 0.000 2.356 340 A HA 0.804 5.121 4.320 -0.005 0.000 0.310 340 A C -0.968 176.759 177.584 0.239 0.000 1.075 340 A CA -0.449 51.709 52.037 0.202 0.000 0.746 340 A CB 1.731 20.841 19.000 0.185 0.000 1.221 340 A HN 0.626 nan 8.150 nan 0.000 0.443 341 S N 1.079 116.953 115.700 0.291 0.000 2.543 341 S HA 0.750 5.217 4.470 -0.005 0.000 0.273 341 S C -1.435 173.422 174.600 0.428 0.000 1.152 341 S CA -0.417 57.969 58.200 0.310 0.000 0.910 341 S CB 0.963 64.326 63.200 0.273 0.000 1.105 341 S HN 1.742 nan 8.310 nan 0.000 0.465 342 Y N 0.606 121.066 120.300 0.267 0.000 2.656 342 Y HA 0.859 5.406 4.550 -0.005 0.000 0.334 342 Y C -0.479 175.491 175.900 0.117 0.000 1.179 342 Y CA -0.527 57.736 58.100 0.272 0.000 1.050 342 Y CB 0.728 39.395 38.460 0.346 0.000 1.308 342 Y HN 0.888 nan 8.280 nan 0.000 0.456 343 G N 0.211 109.168 108.800 0.261 0.000 2.704 343 G HA2 0.544 4.501 3.960 -0.005 0.000 0.293 343 G HA3 0.544 4.501 3.960 -0.005 0.000 0.293 343 G C -1.915 173.290 174.900 0.508 0.000 1.421 343 G CA -1.058 44.112 45.100 0.116 0.000 0.870 343 G HN 0.680 nan 8.290 nan 0.000 0.492 344 T N 0.288 115.158 114.554 0.526 0.000 2.841 344 T HA 0.742 5.089 4.350 -0.005 0.000 0.285 344 T C -0.865 174.045 174.700 0.350 0.000 0.991 344 T CA -0.288 62.062 62.100 0.417 0.000 0.966 344 T CB 1.681 70.846 68.868 0.495 0.000 0.962 344 T HN 0.733 nan 8.240 nan 0.000 0.438 345 T N 5.091 119.720 114.554 0.124 0.000 3.097 345 T HA 0.538 4.885 4.350 -0.005 0.000 0.332 345 T C -3.075 171.612 174.700 -0.022 0.000 1.269 345 T CA -1.391 60.671 62.100 -0.063 0.000 1.076 345 T CB 1.832 70.348 68.868 -0.588 0.000 1.209 345 T HN 0.272 nan 8.240 nan 0.000 0.474 346 P HA 0.275 nan 4.420 nan 0.000 0.287 346 P C 0.518 177.824 177.300 0.009 0.000 1.307 346 P CA -0.519 62.596 63.100 0.025 0.000 0.777 346 P CB 1.190 32.908 31.700 0.030 0.000 0.883 347 L N 2.659 123.906 121.223 0.041 0.000 2.109 347 L HA 0.005 4.342 4.340 -0.005 0.000 0.207 347 L C 1.422 178.317 176.870 0.042 0.000 1.086 347 L CA 1.742 56.595 54.840 0.022 0.000 0.760 347 L CB -0.781 41.299 42.059 0.035 0.000 0.910 347 L HN 0.572 nan 8.230 nan 0.000 0.437 348 S N -2.755 113.001 115.700 0.093 0.000 2.727 348 S HA 0.196 4.664 4.470 -0.005 0.000 0.278 348 S C 0.460 175.107 174.600 0.079 0.000 1.186 348 S CA -0.259 57.992 58.200 0.084 0.000 0.836 348 S CB 0.757 64.024 63.200 0.111 0.000 1.186 348 S HN 0.167 nan 8.310 nan 0.000 0.499 349 E N 0.877 121.113 120.200 0.061 0.000 2.516 349 E HA -0.104 4.244 4.350 -0.005 0.000 0.199 349 E C 0.484 177.095 176.600 0.020 0.000 1.069 349 E CA 1.511 57.931 56.400 0.034 0.000 0.876 349 E CB -0.897 28.819 29.700 0.027 0.000 0.843 349 E HN 0.818 nan 8.360 nan 0.000 0.530 350 N N -1.897 116.836 118.700 0.054 0.000 2.129 350 N HA 0.089 4.826 4.740 -0.005 0.000 0.222 350 N C -0.402 175.040 175.510 -0.113 0.000 1.303 350 N CA -0.547 52.490 53.050 -0.021 0.000 0.897 350 N CB 0.056 38.547 38.487 0.007 0.000 1.093 350 N HN -0.034 nan 8.380 nan 0.000 0.501 351 W N 0.962 122.234 121.300 -0.046 0.000 2.666 351 W HA 0.712 5.369 4.660 -0.004 0.000 0.334 351 W C -0.732 175.749 176.519 -0.062 0.000 1.051 351 W CA -0.421 56.897 57.345 -0.044 0.000 1.224 351 W CB 2.272 31.716 29.460 -0.027 0.000 1.405 351 W HN -0.232 nan 8.180 nan 0.000 0.513 352 S N 1.688 117.490 115.700 0.170 0.000 2.547 352 S HA 0.634 5.101 4.470 -0.005 0.000 0.281 352 S C -1.576 173.215 174.600 0.318 0.000 1.118 352 S CA -0.699 57.560 58.200 0.099 0.000 0.947 352 S CB 1.875 64.931 63.200 -0.240 0.000 1.053 352 S HN 0.283 nan 8.310 nan 0.000 0.482 353 V N 2.331 122.429 119.914 0.308 0.000 2.769 353 V HA 0.946 5.063 4.120 -0.005 0.000 0.312 353 V C -1.132 174.995 176.094 0.055 0.000 1.061 353 V CA -0.561 61.878 62.300 0.233 0.000 0.931 353 V CB 1.764 33.638 31.823 0.084 0.000 1.010 353 V HN 1.061 nan 8.190 nan 0.000 0.433 354 A N 8.066 130.717 122.820 -0.280 0.000 2.651 354 A HA 0.825 5.143 4.320 -0.005 0.000 0.290 354 A C -3.045 174.255 177.584 -0.473 0.000 1.185 354 A CA -1.301 50.346 52.037 -0.649 0.000 0.746 354 A CB 1.372 19.198 19.000 -1.958 0.000 1.213 354 A HN 0.634 nan 8.150 nan 0.000 0.429 355 P HA 0.696 nan 4.420 nan 0.000 0.282 355 P C -0.519 176.793 177.300 0.020 0.000 1.259 355 P CA -0.304 62.768 63.100 -0.047 0.000 0.826 355 P CB 2.123 33.978 31.700 0.259 0.000 1.064 356 A N 2.499 125.261 122.820 -0.096 0.000 2.574 356 A HA 0.777 5.094 4.320 -0.005 0.000 0.297 356 A C -0.857 176.777 177.584 0.084 0.000 1.062 356 A CA -0.733 51.375 52.037 0.119 0.000 0.686 356 A CB 1.462 20.565 19.000 0.170 0.000 1.285 356 A HN 0.692 nan 8.150 nan 0.000 0.403 357 M N 1.830 121.564 119.600 0.223 0.000 2.433 357 M HA 0.820 5.297 4.480 -0.005 0.000 0.290 357 M C -2.304 174.138 176.300 0.237 0.000 1.173 357 M CA -0.510 54.941 55.300 0.252 0.000 0.905 357 M CB 2.035 34.821 32.600 0.311 0.000 1.692 357 M HN 0.568 nan 8.290 nan 0.000 0.462 358 L N 3.492 124.865 121.223 0.250 0.000 2.441 358 L HA 0.953 5.290 4.340 -0.005 0.000 0.270 358 L C -1.538 175.530 176.870 0.330 0.000 0.973 358 L CA -0.359 54.650 54.840 0.282 0.000 0.842 358 L CB 1.936 44.181 42.059 0.311 0.000 1.239 358 L HN 1.109 nan 8.230 nan 0.000 0.406 359 A N 4.519 127.418 122.820 0.132 0.000 2.435 359 A HA 0.790 5.107 4.320 -0.005 0.000 0.304 359 A C -1.349 175.995 177.584 -0.400 0.000 1.064 359 A CA -0.468 51.524 52.037 -0.075 0.000 0.727 359 A CB 2.443 21.448 19.000 0.010 0.000 1.284 359 A HN 0.681 nan 8.150 nan 0.000 0.415 360 Q N 0.528 119.810 119.800 -0.863 0.000 2.377 360 Q HA 0.608 4.945 4.340 -0.005 0.000 0.279 360 Q C -1.449 174.216 176.000 -0.559 0.000 1.049 360 Q CA -0.680 54.650 55.803 -0.789 0.000 0.825 360 Q CB 2.160 30.208 28.738 -1.149 0.000 1.401 360 Q HN 0.790 nan 8.270 nan 0.000 0.404 361 R N 1.762 122.122 120.500 -0.232 0.000 2.473 361 R HA 0.469 4.806 4.340 -0.005 0.000 0.303 361 R C -1.889 174.410 176.300 -0.001 0.000 1.002 361 R CA -0.118 55.933 56.100 -0.081 0.000 0.884 361 R CB 1.868 32.177 30.300 0.014 0.000 1.173 361 R HN 0.498 nan 8.270 nan 0.000 0.464 362 S N 3.870 119.578 115.700 0.013 0.000 2.707 362 S HA 0.457 4.924 4.470 -0.005 0.000 0.303 362 S C -1.109 173.541 174.600 0.084 0.000 1.132 362 S CA -0.737 57.482 58.200 0.031 0.000 1.046 362 S CB 0.680 63.878 63.200 -0.005 0.000 1.004 362 S HN 0.434 nan 8.310 nan 0.000 0.483 363 K N 2.241 122.667 120.400 0.043 0.000 2.208 363 K HA 0.317 4.634 4.320 -0.005 0.000 0.247 363 K C -0.377 176.211 176.600 -0.019 0.000 0.953 363 K CA -0.569 55.738 56.287 0.035 0.000 0.837 363 K CB 1.026 33.556 32.500 0.051 0.000 1.131 363 K HN 0.705 nan 8.250 nan 0.000 0.431 364 D N 1.094 121.482 120.400 -0.019 0.000 2.737 364 D HA -0.244 4.394 4.640 -0.005 0.000 0.233 364 D C 1.053 177.265 176.300 -0.147 0.000 1.155 364 D CA 0.808 54.773 54.000 -0.058 0.000 0.667 364 D CB -0.436 40.338 40.800 -0.044 0.000 1.060 364 D HN 0.556 nan 8.370 nan 0.000 0.427 365 R N -0.811 119.575 120.500 -0.191 0.000 2.075 365 R HA -0.158 4.179 4.340 -0.005 0.000 0.230 365 R C 1.517 177.428 176.300 -0.649 0.000 1.140 365 R CA 1.692 57.504 56.100 -0.480 0.000 0.928 365 R CB 0.009 29.948 30.300 -0.601 0.000 0.834 365 R HN 0.300 nan 8.270 nan 0.000 0.429 366 Y N -2.039 118.114 120.300 -0.245 0.000 2.581 366 Y HA 0.463 5.010 4.550 -0.005 0.000 0.271 366 Y C 0.271 175.920 175.900 -0.419 0.000 1.100 366 Y CA -0.004 57.775 58.100 -0.535 0.000 1.281 366 Y CB 0.603 38.298 38.460 -1.275 0.000 1.237 366 Y HN 0.099 nan 8.280 nan 0.000 0.514 367 A N -0.148 122.614 122.820 -0.097 0.000 2.386 367 A HA 0.468 4.785 4.320 -0.005 0.000 0.311 367 A C -1.325 176.256 177.584 -0.006 0.000 1.068 367 A CA -0.656 51.374 52.037 -0.012 0.000 0.743 367 A CB 0.645 19.689 19.000 0.074 0.000 1.258 367 A HN 0.025 nan 8.150 nan 0.000 0.429 368 D N 1.092 121.493 120.400 0.002 0.000 2.487 368 D HA 0.365 5.002 4.640 -0.005 0.000 0.243 368 D C 1.448 177.752 176.300 0.006 0.000 1.154 368 D CA 2.195 56.195 54.000 0.000 0.000 0.876 368 D CB 0.379 41.184 40.800 0.008 0.000 1.161 368 D HN 1.437 nan 8.370 nan 0.000 0.478 369 G N 3.301 112.102 108.800 0.002 0.000 2.162 369 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.260 369 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.260 369 G C 0.219 175.116 174.900 -0.006 0.000 0.976 369 G CA 0.512 45.614 45.100 0.003 0.000 0.655 369 G HN 0.799 nan 8.290 nan 0.000 0.533 370 D N -0.151 120.245 120.400 -0.006 0.000 2.398 370 D HA 0.674 5.311 4.640 -0.005 0.000 0.247 370 D C 0.265 176.532 176.300 -0.056 0.000 1.227 370 D CA 0.095 54.074 54.000 -0.036 0.000 0.980 370 D CB 1.307 42.118 40.800 0.019 0.000 1.106 370 D HN 0.858 nan 8.370 nan 0.000 0.493 371 S N -0.677 114.909 115.700 -0.189 0.000 2.548 371 S HA 0.477 4.944 4.470 -0.005 0.000 0.278 371 S C -2.216 172.209 174.600 -0.292 0.000 1.150 371 S CA -0.886 57.246 58.200 -0.113 0.000 0.907 371 S CB 0.107 63.272 63.200 -0.058 0.000 1.108 371 S HN 0.413 nan 8.310 nan 0.000 0.459 372 Y N 2.161 122.486 120.300 0.040 0.000 2.346 372 Y HA 0.597 5.144 4.550 -0.005 0.000 0.332 372 Y C 0.048 175.937 175.900 -0.020 0.000 0.985 372 Y CA -0.503 57.645 58.100 0.080 0.000 1.112 372 Y CB 2.203 40.751 38.460 0.146 0.000 1.170 372 Y HN 0.666 nan 8.280 nan 0.000 0.447 373 Q N 4.669 124.539 119.800 0.117 0.000 2.331 373 Q HA 0.553 4.890 4.340 -0.005 0.000 0.272 373 Q C -1.529 174.526 176.000 0.092 0.000 1.062 373 Q CA -0.899 54.883 55.803 -0.035 0.000 0.806 373 Q CB 2.956 31.711 28.738 0.029 0.000 1.312 373 Q HN 0.798 nan 8.270 nan 0.000 0.431 374 W N 0.187 121.530 121.300 0.070 0.000 3.298 374 W HA 0.804 5.462 4.660 -0.005 0.000 0.302 374 W C -2.149 174.408 176.519 0.064 0.000 1.255 374 W CA -1.057 56.306 57.345 0.030 0.000 1.196 374 W CB 0.686 30.114 29.460 -0.053 0.000 1.364 374 W HN 0.735 nan 8.180 nan 0.000 0.566 375 A N 1.699 124.809 122.820 0.483 0.000 2.402 375 A HA 0.686 5.003 4.320 -0.005 0.000 0.291 375 A C -1.117 176.671 177.584 0.341 0.000 1.051 375 A CA -0.409 51.865 52.037 0.396 0.000 0.716 375 A CB 1.828 20.992 19.000 0.274 0.000 1.223 375 A HN 0.421 nan 8.150 nan 0.000 0.425 376 T N 2.012 116.771 114.554 0.342 0.000 2.824 376 T HA 0.594 4.941 4.350 -0.005 0.000 0.280 376 T C -1.194 173.681 174.700 0.291 0.000 0.995 376 T CA 0.056 62.277 62.100 0.202 0.000 1.009 376 T CB 0.511 69.413 68.868 0.056 0.000 0.955 376 T HN 0.546 nan 8.240 nan 0.000 0.452 377 F N 4.361 124.420 119.950 0.181 0.000 2.460 377 F HA 0.491 5.016 4.527 -0.005 0.000 0.341 377 F C -0.338 175.563 175.800 0.169 0.000 1.130 377 F CA -0.909 57.209 58.000 0.197 0.000 0.962 377 F CB 0.867 40.016 39.000 0.248 0.000 1.171 377 F HN 0.417 nan 8.300 nan 0.000 0.436 378 N N 6.626 124.967 118.700 -0.598 0.000 2.361 378 N HA 0.488 5.225 4.740 -0.005 0.000 0.302 378 N C -2.172 172.909 175.510 -0.716 0.000 1.074 378 N CA -0.491 52.290 53.050 -0.448 0.000 0.850 378 N CB 1.893 40.272 38.487 -0.179 0.000 1.228 378 N HN 0.701 nan 8.380 nan 0.000 0.491 379 L N 3.304 124.296 121.223 -0.385 0.000 2.491 379 L HA 0.397 4.734 4.340 -0.005 0.000 0.267 379 L C -1.122 175.677 176.870 -0.119 0.000 0.971 379 L CA -0.468 54.210 54.840 -0.270 0.000 0.857 379 L CB 1.402 43.419 42.059 -0.070 0.000 1.226 379 L HN 0.653 nan 8.230 nan 0.000 0.408 380 R N 4.236 124.590 120.500 -0.244 0.000 2.294 380 R HA 0.750 5.087 4.340 -0.005 0.000 0.319 380 R C -1.540 174.791 176.300 0.052 0.000 0.984 380 R CA -0.143 55.872 56.100 -0.141 0.000 0.861 380 R CB 1.213 31.245 30.300 -0.446 0.000 1.104 380 R HN 0.644 nan 8.270 nan 0.000 0.451 381 L N 6.269 127.654 121.223 0.270 0.000 2.385 381 L HA 0.595 4.932 4.340 -0.005 0.000 0.273 381 L C -0.676 176.408 176.870 0.358 0.000 0.990 381 L CA -0.773 54.314 54.840 0.412 0.000 0.821 381 L CB 1.821 44.194 42.059 0.523 0.000 1.279 381 L HN 0.571 nan 8.230 nan 0.000 0.412 382 I N 1.499 122.155 120.570 0.143 0.000 2.646 382 I HA 0.544 4.711 4.170 -0.005 0.000 0.299 382 I C -0.691 175.093 176.117 -0.555 0.000 1.036 382 I CA -0.665 60.526 61.300 -0.182 0.000 1.074 382 I CB 1.949 39.766 38.000 -0.306 0.000 1.258 382 I HN 0.591 nan 8.210 nan 0.000 0.430 383 Q N 4.015 123.367 119.800 -0.747 0.000 2.303 383 Q HA 0.646 4.984 4.340 -0.005 0.000 0.267 383 Q C -1.226 174.385 176.000 -0.647 0.000 1.011 383 Q CA -0.716 54.420 55.803 -1.112 0.000 0.740 383 Q CB 2.007 29.837 28.738 -1.513 0.000 1.250 383 Q HN 0.915 nan 8.270 nan 0.000 0.458 384 A N 4.846 127.376 122.820 -0.484 0.000 2.488 384 A HA 0.263 4.580 4.320 -0.005 0.000 0.249 384 A C 0.308 177.740 177.584 -0.254 0.000 1.083 384 A CA 0.027 51.876 52.037 -0.314 0.000 0.768 384 A CB 0.146 19.023 19.000 -0.206 0.000 1.017 384 A HN 0.991 nan 8.150 nan 0.000 0.496 385 I N 0.881 121.326 120.570 -0.208 0.000 3.971 385 I HA 0.085 4.252 4.170 -0.005 0.000 0.303 385 I C 0.541 176.666 176.117 0.013 0.000 1.233 385 I CA 0.216 61.465 61.300 -0.084 0.000 1.346 385 I CB 0.202 38.157 38.000 -0.075 0.000 1.273 385 I HN 0.645 nan 8.210 nan 0.000 0.448 386 N N -0.489 118.225 118.700 0.023 0.000 3.455 386 N HA 0.184 4.921 4.740 -0.005 0.000 0.358 386 N C 0.251 175.770 175.510 0.015 0.000 1.580 386 N CA -0.416 52.667 53.050 0.054 0.000 0.692 386 N CB 0.403 38.962 38.487 0.120 0.000 1.978 386 N HN -0.096 nan 8.380 nan 0.000 0.651 387 Q N -0.146 119.674 119.800 0.033 0.000 2.396 387 Q HA 0.234 4.571 4.340 -0.005 0.000 0.209 387 Q C -0.150 175.869 176.000 0.031 0.000 0.906 387 Q CA 0.900 56.714 55.803 0.018 0.000 0.927 387 Q CB 0.146 28.899 28.738 0.024 0.000 1.069 387 Q HN 0.512 nan 8.270 nan 0.000 0.523 388 N N -1.302 117.443 118.700 0.075 0.000 2.239 388 N HA 0.115 4.852 4.740 -0.005 0.000 0.208 388 N C -0.861 174.744 175.510 0.157 0.000 1.200 388 N CA -0.304 52.820 53.050 0.124 0.000 0.895 388 N CB 0.902 39.495 38.487 0.177 0.000 1.085 388 N HN -0.022 nan 8.380 nan 0.000 0.500 389 F N 2.086 121.963 119.950 -0.122 0.000 2.495 389 F HA 0.757 5.281 4.527 -0.004 0.000 0.327 389 F C -1.101 174.537 175.800 -0.269 0.000 1.103 389 F CA -1.337 56.477 58.000 -0.311 0.000 0.949 389 F CB 1.236 40.057 39.000 -0.299 0.000 1.142 389 F HN -0.161 nan 8.300 nan 0.000 0.457 390 A N 6.173 128.508 122.820 -0.809 0.000 2.515 390 A HA 0.741 5.058 4.320 -0.005 0.000 0.298 390 A C -2.066 174.970 177.584 -0.913 0.000 1.059 390 A CA -0.732 50.858 52.037 -0.745 0.000 0.698 390 A CB 1.462 20.195 19.000 -0.445 0.000 1.289 390 A HN 0.741 nan 8.150 nan 0.000 0.404 391 L N 1.791 122.567 121.223 -0.745 0.000 2.280 391 L HA 0.650 4.987 4.340 -0.005 0.000 0.287 391 L C 0.385 176.880 176.870 -0.624 0.000 1.023 391 L CA -0.438 53.991 54.840 -0.684 0.000 0.819 391 L CB 1.532 43.338 42.059 -0.421 0.000 1.212 391 L HN 0.860 nan 8.230 nan 0.000 0.420 392 A N 3.971 126.418 122.820 -0.621 0.000 2.324 392 A HA 0.815 5.132 4.320 -0.005 0.000 0.330 392 A C -1.480 175.863 177.584 -0.401 0.000 1.165 392 A CA -0.315 51.520 52.037 -0.337 0.000 0.813 392 A CB 0.789 19.703 19.000 -0.143 0.000 1.197 392 A HN 0.565 nan 8.150 nan 0.000 0.484 393 Y N -0.175 120.197 120.300 0.119 0.000 2.536 393 Y HA 0.704 5.251 4.550 -0.004 0.000 0.347 393 Y C 0.075 176.065 175.900 0.150 0.000 1.000 393 Y CA -0.812 57.404 58.100 0.193 0.000 1.051 393 Y CB 2.130 40.752 38.460 0.270 0.000 1.259 393 Y HN 0.777 nan 8.280 nan 0.000 0.468 394 E N 0.502 120.882 120.200 0.299 0.000 2.321 394 E HA 0.686 5.033 4.350 -0.005 0.000 0.278 394 E C -1.330 175.387 176.600 0.196 0.000 0.902 394 E CA -0.747 55.767 56.400 0.191 0.000 0.758 394 E CB 1.887 31.664 29.700 0.129 0.000 1.213 394 E HN 0.918 nan 8.360 nan 0.000 0.426 395 G N 1.733 110.633 108.800 0.166 0.000 2.643 395 G HA2 0.545 4.502 3.960 -0.005 0.000 0.305 395 G HA3 0.545 4.502 3.960 -0.005 0.000 0.305 395 G C -1.128 173.885 174.900 0.188 0.000 1.387 395 G CA -0.437 44.789 45.100 0.210 0.000 0.982 395 G HN 0.339 nan 8.290 nan 0.000 0.501 396 S N 0.272 116.113 115.700 0.235 0.000 2.513 396 S HA 0.670 5.137 4.470 -0.005 0.000 0.299 396 S C -1.613 173.198 174.600 0.352 0.000 1.087 396 S CA -0.545 57.789 58.200 0.223 0.000 1.012 396 S CB 1.741 65.029 63.200 0.147 0.000 1.044 396 S HN 0.652 nan 8.310 nan 0.000 0.485 397 Y N 2.105 122.549 120.300 0.240 0.000 2.457 397 Y HA 0.588 5.135 4.550 -0.005 0.000 0.343 397 Y C -0.892 175.099 175.900 0.152 0.000 0.994 397 Y CA -0.454 57.760 58.100 0.189 0.000 1.031 397 Y CB 1.429 40.054 38.460 0.275 0.000 1.246 397 Y HN 0.671 nan 8.280 nan 0.000 0.449 398 Q N 5.699 125.002 119.800 -0.829 0.000 2.271 398 Q HA 0.306 4.643 4.340 -0.005 0.000 0.268 398 Q C -2.345 173.290 176.000 -0.609 0.000 1.021 398 Q CA -0.842 54.643 55.803 -0.530 0.000 0.802 398 Q CB 2.023 30.592 28.738 -0.281 0.000 1.282 398 Q HN 0.808 nan 8.270 nan 0.000 0.431 399 Y N 5.109 125.185 120.300 -0.374 0.000 2.409 399 Y HA 0.659 5.207 4.550 -0.005 0.000 0.339 399 Y C -0.904 175.003 175.900 0.011 0.000 1.033 399 Y CA -0.598 57.409 58.100 -0.156 0.000 1.094 399 Y CB 1.379 39.861 38.460 0.036 0.000 1.210 399 Y HN 0.694 nan 8.280 nan 0.000 0.456 400 M N 4.146 123.260 119.600 -0.808 0.000 2.470 400 M HA 0.488 4.965 4.480 -0.005 0.000 0.285 400 M C -2.392 173.619 176.300 -0.482 0.000 1.213 400 M CA -0.814 54.267 55.300 -0.366 0.000 0.901 400 M CB 2.643 35.122 32.600 -0.202 0.000 1.718 400 M HN 0.561 nan 8.290 nan 0.000 0.469 401 D N 3.832 124.157 120.400 -0.125 0.000 2.386 401 D HA 0.572 5.209 4.640 -0.005 0.000 0.247 401 D C -1.947 174.352 176.300 -0.001 0.000 1.336 401 D CA -0.138 53.839 54.000 -0.039 0.000 0.976 401 D CB 1.315 42.175 40.800 0.101 0.000 1.257 401 D HN 0.786 nan 8.370 nan 0.000 0.570 402 L N 2.616 123.823 121.223 -0.027 0.000 2.333 402 L HA 0.561 4.898 4.340 -0.005 0.000 0.280 402 L C 0.284 177.095 176.870 -0.098 0.000 1.004 402 L CA -0.783 54.017 54.840 -0.068 0.000 0.820 402 L CB 1.976 44.056 42.059 0.034 0.000 1.247 402 L HN -0.010 nan 8.230 nan 0.000 0.416 403 K N 4.138 124.381 120.400 -0.261 0.000 2.540 403 K HA 0.265 4.582 4.320 -0.005 0.000 0.218 403 K C -1.943 174.496 176.600 -0.267 0.000 1.017 403 K CA -1.367 54.817 56.287 -0.172 0.000 1.029 403 K CB 1.711 34.147 32.500 -0.106 0.000 1.348 403 K HN 0.323 nan 8.250 nan 0.000 0.508 404 P HA -0.125 nan 4.420 nan 0.000 0.233 404 P C -0.538 176.818 177.300 0.094 0.000 1.167 404 P CA 0.639 63.752 63.100 0.022 0.000 0.770 404 P CB 0.336 32.129 31.700 0.155 0.000 0.837 405 E N -0.664 119.557 120.200 0.035 0.000 2.360 405 E HA -0.212 4.135 4.350 -0.005 0.000 0.238 405 E C 1.186 177.832 176.600 0.078 0.000 1.186 405 E CA 1.240 57.669 56.400 0.048 0.000 0.719 405 E CB -2.366 27.360 29.700 0.044 0.000 1.236 405 E HN 0.521 nan 8.360 nan 0.000 0.386 406 G N -0.624 108.213 108.800 0.063 0.000 2.234 406 G HA2 -0.434 3.523 3.960 -0.005 0.000 0.260 406 G HA3 -0.434 3.523 3.960 -0.005 0.000 0.260 406 G C 0.109 175.050 174.900 0.068 0.000 0.987 406 G CA 0.365 45.493 45.100 0.047 0.000 0.625 406 G HN 0.425 nan 8.290 nan 0.000 0.532 407 Y N 1.814 122.119 120.300 0.008 0.000 2.721 407 Y HA 0.320 4.867 4.550 -0.005 0.000 0.329 407 Y C 1.262 177.131 175.900 -0.051 0.000 1.211 407 Y CA 0.677 58.782 58.100 0.008 0.000 1.512 407 Y CB 0.129 38.646 38.460 0.094 0.000 1.249 407 Y HN 0.355 nan 8.280 nan 0.000 0.549 408 N N 3.307 121.630 118.700 -0.628 0.000 2.753 408 N HA -0.266 4.471 4.740 -0.005 0.000 0.251 408 N C -0.431 174.896 175.510 -0.305 0.000 1.097 408 N CA 1.527 54.249 53.050 -0.546 0.000 0.786 408 N CB -1.060 37.046 38.487 -0.636 0.000 1.137 408 N HN 0.878 nan 8.380 nan 0.000 0.566 409 D N -2.531 117.741 120.400 -0.212 0.000 3.041 409 D HA -0.210 4.427 4.640 -0.005 0.000 0.220 409 D C -0.452 175.733 176.300 -0.192 0.000 1.157 409 D CA 0.809 54.713 54.000 -0.160 0.000 0.876 409 D CB -0.525 40.189 40.800 -0.143 0.000 1.107 409 D HN 0.383 nan 8.370 nan 0.000 0.422 410 R N 0.825 121.180 120.500 -0.242 0.000 2.410 410 R HA 0.357 4.694 4.340 -0.005 0.000 0.288 410 R C 0.861 177.044 176.300 -0.195 0.000 1.051 410 R CA -0.192 55.674 56.100 -0.389 0.000 1.021 410 R CB 0.789 30.737 30.300 -0.586 0.000 1.032 410 R HN 0.077 nan 8.270 nan 0.000 0.481 411 Q N 0.606 120.318 119.800 -0.147 0.000 2.274 411 Q HA 0.446 4.784 4.340 -0.005 0.000 0.260 411 Q C -0.437 175.610 176.000 0.079 0.000 0.974 411 Q CA -0.790 55.004 55.803 -0.015 0.000 0.876 411 Q CB 2.158 30.900 28.738 0.007 0.000 1.297 411 Q HN 0.686 nan 8.270 nan 0.000 0.446 412 A N 1.652 124.512 122.820 0.067 0.000 2.565 412 A HA 0.333 4.650 4.320 -0.005 0.000 0.237 412 A C -0.164 177.481 177.584 0.102 0.000 1.053 412 A CA 0.117 52.201 52.037 0.079 0.000 0.755 412 A CB 0.301 19.321 19.000 0.034 0.000 0.980 412 A HN 0.451 nan 8.150 nan 0.000 0.506 413 V N 2.645 122.621 119.914 0.103 0.000 3.178 413 V HA 0.688 4.805 4.120 -0.005 0.000 0.302 413 V C -0.975 175.119 176.094 -0.000 0.000 1.262 413 V CA -0.228 62.115 62.300 0.071 0.000 1.030 413 V CB 2.714 34.604 31.823 0.112 0.000 1.074 413 V HN 1.362 nan 8.190 nan 0.000 0.438 414 N N 2.501 121.192 118.700 -0.015 0.000 2.405 414 N HA 0.882 5.619 4.740 -0.005 0.000 0.274 414 N C -0.666 174.792 175.510 -0.086 0.000 1.170 414 N CA 0.012 53.007 53.050 -0.092 0.000 0.848 414 N CB 2.485 40.977 38.487 0.009 0.000 1.629 414 N HN 1.205 nan 8.380 nan 0.000 0.481 415 G N -0.149 108.483 108.800 -0.280 0.000 2.343 415 G HA2 0.410 4.368 3.960 -0.005 0.000 0.289 415 G HA3 0.410 4.368 3.960 -0.005 0.000 0.289 415 G C -1.741 173.020 174.900 -0.232 0.000 1.295 415 G CA -0.328 44.712 45.100 -0.101 0.000 0.869 415 G HN 1.244 nan 8.290 nan 0.000 0.522 416 S N -1.282 114.418 115.700 -0.001 0.000 2.600 416 S HA 0.860 5.327 4.470 -0.005 0.000 0.300 416 S C -1.277 173.219 174.600 -0.172 0.000 1.087 416 S CA -0.748 57.361 58.200 -0.152 0.000 0.965 416 S CB 2.417 65.589 63.200 -0.045 0.000 1.089 416 S HN 1.511 nan 8.310 nan 0.000 0.496 417 F N 1.436 121.046 119.950 -0.567 0.000 2.551 417 F HA 0.748 5.271 4.527 -0.005 0.000 0.316 417 F C -1.832 173.649 175.800 -0.531 0.000 1.089 417 F CA -0.879 56.910 58.000 -0.351 0.000 0.915 417 F CB 1.410 40.256 39.000 -0.257 0.000 1.186 417 F HN 0.712 nan 8.300 nan 0.000 0.456 418 Y N 3.286 123.390 120.300 -0.326 0.000 2.536 418 Y HA 0.595 5.142 4.550 -0.005 0.000 0.347 418 Y C -0.732 175.034 175.900 -0.222 0.000 1.000 418 Y CA -1.158 56.905 58.100 -0.063 0.000 1.051 418 Y CB 2.193 40.690 38.460 0.061 0.000 1.259 418 Y HN 0.493 nan 8.280 nan 0.000 0.468 419 K N 2.630 123.164 120.400 0.224 0.000 2.550 419 K HA 0.637 4.954 4.320 -0.005 0.000 0.252 419 K C -2.308 174.432 176.600 0.233 0.000 0.943 419 K CA -0.438 55.949 56.287 0.166 0.000 0.806 419 K CB 1.470 34.105 32.500 0.225 0.000 1.289 419 K HN 0.744 nan 8.250 nan 0.000 0.435 420 L N 2.924 124.289 121.223 0.235 0.000 2.385 420 L HA 0.547 4.884 4.340 -0.005 0.000 0.273 420 L C -0.866 176.131 176.870 0.211 0.000 0.990 420 L CA -0.727 54.261 54.840 0.246 0.000 0.821 420 L CB 2.441 44.656 42.059 0.260 0.000 1.279 420 L HN 0.662 nan 8.230 nan 0.000 0.412 421 T N 2.441 117.135 114.554 0.234 0.000 2.921 421 T HA 0.429 4.777 4.350 -0.005 0.000 0.297 421 T C -1.220 173.665 174.700 0.309 0.000 1.013 421 T CA -0.390 61.846 62.100 0.227 0.000 0.990 421 T CB 1.657 70.601 68.868 0.127 0.000 1.023 421 T HN 0.259 nan 8.240 nan 0.000 0.447 422 F N 3.268 123.324 119.950 0.176 0.000 2.427 422 F HA 0.719 5.243 4.527 -0.005 0.000 0.348 422 F C -0.660 175.205 175.800 0.108 0.000 1.125 422 F CA -1.209 56.850 58.000 0.098 0.000 0.989 422 F CB 0.754 39.851 39.000 0.162 0.000 1.165 422 F HN 0.632 nan 8.300 nan 0.000 0.442 423 A N 7.809 130.247 122.820 -0.636 0.000 2.646 423 A HA 0.614 4.931 4.320 -0.005 0.000 0.312 423 A C -2.945 174.343 177.584 -0.493 0.000 1.245 423 A CA -1.686 50.119 52.037 -0.386 0.000 0.755 423 A CB 0.169 19.150 19.000 -0.031 0.000 1.132 423 A HN 0.510 nan 8.150 nan 0.000 0.458 424 P HA 0.225 nan 4.420 nan 0.000 0.265 424 P C -0.142 177.119 177.300 -0.065 0.000 1.193 424 P CA 0.887 63.818 63.100 -0.281 0.000 0.765 424 P CB 0.891 32.637 31.700 0.076 0.000 0.823 425 T N 3.403 117.812 114.554 -0.241 0.000 2.886 425 T HA 0.569 4.917 4.350 -0.005 0.000 0.292 425 T C -0.839 173.759 174.700 -0.170 0.000 1.012 425 T CA -0.194 61.850 62.100 -0.093 0.000 0.982 425 T CB 0.560 69.352 68.868 -0.127 0.000 1.018 425 T HN 0.018 nan 8.240 nan 0.000 0.451 426 F N 3.000 123.050 119.950 0.167 0.000 2.495 426 F HA 0.710 5.235 4.527 -0.004 0.000 0.327 426 F C 0.578 176.412 175.800 0.056 0.000 1.103 426 F CA -0.720 57.374 58.000 0.157 0.000 0.949 426 F CB 1.705 40.804 39.000 0.166 0.000 1.142 426 F HN 0.473 nan 8.300 nan 0.000 0.457 427 K N -0.309 120.215 120.400 0.207 0.000 2.614 427 K HA 0.607 4.924 4.320 -0.005 0.000 0.293 427 K C -0.870 175.774 176.600 0.072 0.000 1.045 427 K CA -0.697 55.645 56.287 0.091 0.000 0.880 427 K CB 1.789 34.296 32.500 0.011 0.000 1.552 427 K HN 0.350 nan 8.250 nan 0.000 0.404 428 V N -3.057 116.875 119.914 0.029 0.000 3.455 428 V HA 0.332 4.449 4.120 -0.005 0.000 0.250 428 V C 0.883 176.979 176.094 0.003 0.000 1.230 428 V CA 0.974 63.288 62.300 0.022 0.000 1.105 428 V CB 0.112 31.944 31.823 0.015 0.000 0.850 428 V HN 0.762 nan 8.190 nan 0.000 0.461 429 G N 0.464 109.255 108.800 -0.014 0.000 2.611 429 G HA2 0.302 4.259 3.960 -0.005 0.000 0.273 429 G HA3 0.302 4.259 3.960 -0.005 0.000 0.273 429 G C -0.060 174.821 174.900 -0.032 0.000 1.305 429 G CA 0.351 45.438 45.100 -0.022 0.000 1.010 429 G HN 0.421 nan 8.290 nan 0.000 0.509 430 S N -0.731 114.951 115.700 -0.030 0.000 2.466 430 S HA 0.043 4.510 4.470 -0.005 0.000 0.286 430 S C 1.803 176.351 174.600 -0.087 0.000 1.221 430 S CA -0.612 57.562 58.200 -0.043 0.000 1.091 430 S CB -0.404 62.783 63.200 -0.021 0.000 0.956 430 S HN 0.362 nan 8.310 nan 0.000 0.501 431 I N 4.834 125.336 120.570 -0.113 0.000 2.286 431 I HA -0.101 4.066 4.170 -0.005 0.000 0.248 431 I C 2.490 178.448 176.117 -0.264 0.000 1.115 431 I CA 1.301 62.493 61.300 -0.181 0.000 1.392 431 I CB -0.666 37.222 38.000 -0.187 0.000 1.065 431 I HN 0.768 nan 8.210 nan 0.000 0.418 432 G N -0.178 108.492 108.800 -0.218 0.000 2.598 432 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.215 432 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.215 432 G C 0.441 175.162 174.900 -0.297 0.000 1.131 432 G CA 0.067 45.010 45.100 -0.262 0.000 0.785 432 G HN 0.259 nan 8.290 nan 0.000 0.539 433 D N -0.560 119.724 120.400 -0.194 0.000 2.295 433 D HA 0.239 4.876 4.640 -0.005 0.000 0.248 433 D C 0.513 176.714 176.300 -0.164 0.000 1.154 433 D CA -0.942 53.007 54.000 -0.085 0.000 0.857 433 D CB 0.599 41.417 40.800 0.029 0.000 1.117 433 D HN 0.012 nan 8.370 nan 0.000 0.468 434 F N 2.361 122.252 119.950 -0.098 0.000 2.604 434 F HA 0.050 4.574 4.527 -0.005 0.000 0.298 434 F C 1.283 176.855 175.800 -0.380 0.000 1.131 434 F CA 0.368 58.241 58.000 -0.212 0.000 1.457 434 F CB -0.047 38.854 39.000 -0.164 0.000 1.095 434 F HN 0.369 nan 8.300 nan 0.000 0.574 435 F N -1.000 119.132 119.950 0.302 0.000 2.678 435 F HA 0.180 4.704 4.527 -0.005 0.000 0.305 435 F C 1.164 176.987 175.800 0.037 0.000 1.090 435 F CA -0.764 57.389 58.000 0.255 0.000 1.272 435 F CB -0.892 38.315 39.000 0.343 0.000 1.060 435 F HN -0.282 nan 8.300 nan 0.000 0.576 436 S N 0.774 116.517 115.700 0.071 0.000 2.510 436 S HA 0.254 4.721 4.470 -0.005 0.000 0.279 436 S C 1.277 175.732 174.600 -0.242 0.000 1.284 436 S CA -0.586 57.583 58.200 -0.051 0.000 1.059 436 S CB 1.561 64.740 63.200 -0.035 0.000 0.901 436 S HN 0.113 nan 8.310 nan 0.000 0.491 437 R N 1.940 122.198 120.500 -0.403 0.000 2.123 437 R HA 0.247 4.584 4.340 -0.005 0.000 0.209 437 R C -2.082 174.009 176.300 -0.349 0.000 1.078 437 R CA -0.582 55.155 56.100 -0.605 0.000 1.028 437 R CB -2.008 27.494 30.300 -1.330 0.000 0.939 437 R HN 0.460 nan 8.270 nan 0.000 0.463 438 P HA -0.053 nan 4.420 nan 0.000 0.253 438 P C -0.754 176.496 177.300 -0.083 0.000 1.170 438 P CA 0.802 63.832 63.100 -0.116 0.000 0.806 438 P CB -0.058 31.601 31.700 -0.069 0.000 0.775 439 E N 3.460 123.617 120.200 -0.072 0.000 2.321 439 E HA 0.473 4.820 4.350 -0.005 0.000 0.281 439 E C -1.550 175.059 176.600 0.015 0.000 0.910 439 E CA -0.800 55.592 56.400 -0.013 0.000 0.770 439 E CB 1.250 30.931 29.700 -0.031 0.000 1.225 439 E HN 0.156 nan 8.360 nan 0.000 0.417 440 I N 3.560 124.174 120.570 0.074 0.000 2.441 440 I HA 0.478 4.646 4.170 -0.005 0.000 0.295 440 I C -0.283 175.892 176.117 0.097 0.000 0.994 440 I CA -1.002 60.323 61.300 0.042 0.000 1.144 440 I CB 1.305 39.327 38.000 0.037 0.000 1.314 440 I HN 0.564 nan 8.210 nan 0.000 0.445 441 R N 5.407 125.891 120.500 -0.026 0.000 2.725 441 R HA 0.583 4.920 4.340 -0.005 0.000 0.277 441 R C -2.026 174.158 176.300 -0.193 0.000 0.987 441 R CA -0.628 55.500 56.100 0.045 0.000 0.901 441 R CB 1.584 31.977 30.300 0.155 0.000 1.207 441 R HN 0.259 nan 8.270 nan 0.000 0.463 442 F N 1.728 121.738 119.950 0.099 0.000 2.507 442 F HA 0.647 5.170 4.527 -0.005 0.000 0.327 442 F C -0.279 175.494 175.800 -0.045 0.000 1.068 442 F CA -0.419 57.528 58.000 -0.087 0.000 0.965 442 F CB 1.526 40.541 39.000 0.025 0.000 1.192 442 F HN 0.598 nan 8.300 nan 0.000 0.476 443 Y N -1.967 118.482 120.300 0.248 0.000 2.725 443 Y HA 0.804 5.352 4.550 -0.005 0.000 0.333 443 Y C -1.286 174.757 175.900 0.238 0.000 1.242 443 Y CA -1.623 56.572 58.100 0.158 0.000 1.059 443 Y CB 1.169 39.679 38.460 0.084 0.000 1.306 443 Y HN 0.426 nan 8.280 nan 0.000 0.454 444 T N 0.991 115.821 114.554 0.459 0.000 2.933 444 T HA 0.713 5.060 4.350 -0.005 0.000 0.305 444 T C -1.209 173.642 174.700 0.251 0.000 1.092 444 T CA -0.842 61.425 62.100 0.279 0.000 1.008 444 T CB 1.774 70.869 68.868 0.379 0.000 1.102 444 T HN 0.714 nan 8.240 nan 0.000 0.469 445 S N 1.848 117.604 115.700 0.094 0.000 2.569 445 S HA 0.722 5.189 4.470 -0.005 0.000 0.280 445 S C -1.861 172.650 174.600 -0.148 0.000 1.111 445 S CA -0.983 57.246 58.200 0.048 0.000 0.887 445 S CB 1.801 65.036 63.200 0.059 0.000 1.095 445 S HN 0.705 nan 8.310 nan 0.000 0.476 446 W N 4.487 125.520 121.300 -0.444 0.000 2.683 446 W HA 0.689 5.346 4.660 -0.005 0.000 0.329 446 W C -2.339 173.957 176.519 -0.373 0.000 1.037 446 W CA -0.888 55.994 57.345 -0.772 0.000 1.232 446 W CB 1.028 29.889 29.460 -0.998 0.000 1.390 446 W HN 0.548 nan 8.180 nan 0.000 0.465 447 M N 5.386 124.302 119.600 -1.140 0.000 2.457 447 M HA 0.296 4.773 4.480 -0.005 0.000 0.300 447 M C -1.356 174.164 176.300 -1.301 0.000 1.141 447 M CA -0.398 54.337 55.300 -0.943 0.000 0.901 447 M CB 2.708 35.129 32.600 -0.298 0.000 1.687 447 M HN 0.347 nan 8.290 nan 0.000 0.449 448 D N 1.404 121.230 120.400 -0.957 0.000 2.599 448 D HA 0.719 5.356 4.640 -0.005 0.000 0.252 448 D C -2.088 174.043 176.300 -0.281 0.000 1.232 448 D CA 0.192 53.711 54.000 -0.801 0.000 0.819 448 D CB 2.190 42.602 40.800 -0.646 0.000 1.401 448 D HN 0.615 nan 8.370 nan 0.000 0.429 449 W N -0.325 120.840 121.300 -0.224 0.000 2.982 449 W HA 0.569 5.226 4.660 -0.005 0.000 0.344 449 W C -1.425 175.109 176.519 0.025 0.000 1.215 449 W CA -0.824 56.481 57.345 -0.067 0.000 1.182 449 W CB 0.037 29.472 29.460 -0.042 0.000 1.437 449 W HN 0.151 nan 8.180 nan 0.000 0.570 450 S N 1.974 117.867 115.700 0.321 0.000 2.498 450 S HA 0.004 4.471 4.470 -0.005 0.000 0.281 450 S C 1.384 176.148 174.600 0.273 0.000 1.265 450 S CA 0.077 58.407 58.200 0.218 0.000 1.071 450 S CB 0.762 64.080 63.200 0.198 0.000 0.894 450 S HN 0.573 nan 8.310 nan 0.000 0.491 451 K N 4.231 124.706 120.400 0.126 0.000 2.160 451 K HA -0.225 4.092 4.320 -0.005 0.000 0.206 451 K C 1.724 178.441 176.600 0.195 0.000 1.047 451 K CA 1.613 57.986 56.287 0.143 0.000 0.930 451 K CB -0.109 32.423 32.500 0.053 0.000 0.720 451 K HN 0.446 nan 8.250 nan 0.000 0.450 452 K N 1.311 121.805 120.400 0.157 0.000 2.160 452 K HA -0.100 4.217 4.320 -0.005 0.000 0.206 452 K C 1.940 178.624 176.600 0.140 0.000 1.047 452 K CA 1.318 57.683 56.287 0.130 0.000 0.930 452 K CB -0.165 32.396 32.500 0.102 0.000 0.720 452 K HN 0.250 nan 8.250 nan 0.000 0.450 453 L N 0.921 122.243 121.223 0.165 0.000 2.353 453 L HA -0.171 4.166 4.340 -0.005 0.000 0.220 453 L C 1.586 178.520 176.870 0.107 0.000 1.133 453 L CA 0.567 55.465 54.840 0.096 0.000 0.798 453 L CB -0.563 41.516 42.059 0.034 0.000 0.922 453 L HN 0.210 nan 8.230 nan 0.000 0.445 454 N N 0.374 119.186 118.700 0.187 0.000 2.289 454 N HA -0.140 4.597 4.740 -0.005 0.000 0.184 454 N C 1.395 176.987 175.510 0.137 0.000 1.016 454 N CA 0.920 54.078 53.050 0.181 0.000 0.872 454 N CB -0.325 38.305 38.487 0.238 0.000 0.973 454 N HN 0.361 nan 8.380 nan 0.000 0.433 455 N N -0.274 118.506 118.700 0.134 0.000 2.467 455 N HA -0.075 4.662 4.740 -0.005 0.000 0.184 455 N C 1.297 176.880 175.510 0.122 0.000 1.106 455 N CA 0.014 53.130 53.050 0.109 0.000 0.892 455 N CB -0.264 38.278 38.487 0.092 0.000 0.969 455 N HN 0.348 nan 8.380 nan 0.000 0.454 456 Y N 1.296 121.602 120.300 0.011 0.000 2.151 456 Y HA -0.098 4.450 4.550 -0.005 0.000 0.284 456 Y C 0.710 176.611 175.900 0.001 0.000 1.166 456 Y CA 1.250 59.353 58.100 0.005 0.000 1.163 456 Y CB 0.017 38.472 38.460 -0.008 0.000 0.974 456 Y HN 0.033 nan 8.280 nan 0.000 0.511 457 A N -1.576 121.252 122.820 0.014 0.000 2.594 457 A HA 0.514 4.832 4.320 -0.005 0.000 0.291 457 A C 0.627 178.200 177.584 -0.018 0.000 1.105 457 A CA -0.076 51.901 52.037 -0.099 0.000 0.694 457 A CB 0.438 19.370 19.000 -0.113 0.000 1.291 457 A HN 0.251 nan 8.150 nan 0.000 0.410 458 S N -0.633 115.043 115.700 -0.039 0.000 2.492 458 S HA 0.040 4.507 4.470 -0.005 0.000 0.218 458 S C 0.338 174.933 174.600 -0.009 0.000 1.016 458 S CA 0.969 59.161 58.200 -0.012 0.000 0.916 458 S CB -0.128 63.060 63.200 -0.020 0.000 0.791 458 S HN 0.748 nan 8.310 nan 0.000 0.513 459 D N 0.629 121.013 120.400 -0.027 0.000 2.463 459 D HA 0.290 4.927 4.640 -0.005 0.000 0.224 459 D C -0.186 176.098 176.300 -0.027 0.000 1.174 459 D CA -0.446 53.536 54.000 -0.029 0.000 0.829 459 D CB -0.347 40.425 40.800 -0.047 0.000 0.993 459 D HN 0.100 nan 8.370 nan 0.000 0.497 460 D N 0.052 120.448 120.400 -0.007 0.000 2.393 460 D HA 0.454 5.091 4.640 -0.005 0.000 0.246 460 D C 1.183 177.471 176.300 -0.020 0.000 1.275 460 D CA 0.019 54.018 54.000 -0.002 0.000 0.979 460 D CB 1.310 42.134 40.800 0.040 0.000 1.101 460 D HN 0.050 nan 8.370 nan 0.000 0.505 461 A N 0.307 123.093 122.820 -0.056 0.000 1.871 461 A HA 0.138 4.455 4.320 -0.005 0.000 0.211 461 A C 0.938 178.547 177.584 0.043 0.000 1.207 461 A CA 0.223 52.212 52.037 -0.081 0.000 0.620 461 A CB -0.549 18.336 19.000 -0.192 0.000 0.860 461 A HN 0.514 nan 8.150 nan 0.000 0.450 462 L N 0.601 121.796 121.223 -0.047 0.000 2.530 462 L HA 0.348 4.685 4.340 -0.005 0.000 0.273 462 L C 1.322 178.267 176.870 0.125 0.000 1.141 462 L CA 0.771 55.560 54.840 -0.085 0.000 0.905 462 L CB -0.242 41.530 42.059 -0.478 0.000 1.202 462 L HN 0.692 nan 8.230 nan 0.000 0.473 463 G N 1.762 110.737 108.800 0.290 0.000 2.201 463 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.212 463 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.212 463 G C 0.364 175.376 174.900 0.186 0.000 0.994 463 G CA 0.123 45.367 45.100 0.238 0.000 0.644 463 G HN 0.679 nan 8.290 nan 0.000 0.508 464 S N -0.105 115.709 115.700 0.189 0.000 2.626 464 S HA 0.426 4.893 4.470 -0.005 0.000 0.257 464 S C 0.090 174.788 174.600 0.163 0.000 1.288 464 S CA 0.134 58.416 58.200 0.137 0.000 0.980 464 S CB 1.115 64.373 63.200 0.097 0.000 0.975 464 S HN 0.291 nan 8.310 nan 0.000 0.577 465 D N 0.387 120.859 120.400 0.121 0.000 2.363 465 D HA 0.295 4.932 4.640 -0.005 0.000 0.263 465 D C 1.205 177.600 176.300 0.159 0.000 1.258 465 D CA 1.474 55.545 54.000 0.120 0.000 0.907 465 D CB -0.024 40.826 40.800 0.083 0.000 1.107 465 D HN 1.037 nan 8.370 nan 0.000 0.495 466 G N 3.583 112.490 108.800 0.179 0.000 2.141 466 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.231 466 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.231 466 G C 0.152 175.259 174.900 0.345 0.000 0.984 466 G CA -0.065 45.163 45.100 0.214 0.000 0.660 466 G HN 0.521 nan 8.290 nan 0.000 0.525 467 F N 1.826 121.871 119.950 0.158 0.000 2.520 467 F HA 0.330 4.854 4.527 -0.005 0.000 0.371 467 F C 0.723 176.748 175.800 0.374 0.000 1.540 467 F CA -0.287 57.864 58.000 0.251 0.000 1.091 467 F CB -0.025 39.093 39.000 0.195 0.000 1.488 467 F HN 0.207 nan 8.300 nan 0.000 0.538 468 N N -1.710 117.122 118.700 0.220 0.000 2.166 468 N HA 0.105 4.842 4.740 -0.005 0.000 0.222 468 N C 0.405 175.894 175.510 -0.034 0.000 1.282 468 N CA -0.074 53.111 53.050 0.226 0.000 0.890 468 N CB 0.340 38.938 38.487 0.184 0.000 1.114 468 N HN 0.042 nan 8.380 nan 0.000 0.494 469 S N 0.426 116.034 115.700 -0.153 0.000 2.632 469 S HA 0.312 4.779 4.470 -0.005 0.000 0.254 469 S C 1.475 175.748 174.600 -0.545 0.000 1.291 469 S CA -0.034 58.018 58.200 -0.246 0.000 0.974 469 S CB 0.662 63.773 63.200 -0.148 0.000 1.016 469 S HN 0.417 nan 8.310 nan 0.000 0.579 470 G N 0.279 108.824 108.800 -0.425 0.000 2.688 470 G HA2 0.284 4.241 3.960 -0.005 0.000 0.211 470 G HA3 0.284 4.241 3.960 -0.005 0.000 0.211 470 G C 0.586 175.059 174.900 -0.711 0.000 1.399 470 G CA 0.294 45.074 45.100 -0.532 0.000 0.901 470 G HN 0.870 nan 8.290 nan 0.000 0.555 471 G N 0.079 108.625 108.800 -0.424 0.000 2.365 471 G HA2 0.464 4.421 3.960 -0.005 0.000 0.249 471 G HA3 0.464 4.421 3.960 -0.005 0.000 0.249 471 G C -0.650 173.971 174.900 -0.466 0.000 1.288 471 G CA -0.119 44.568 45.100 -0.689 0.000 0.887 471 G HN 0.247 nan 8.290 nan 0.000 0.524 472 E N 1.612 121.392 120.200 -0.700 0.000 2.244 472 E HA 0.194 4.541 4.350 -0.005 0.000 0.260 472 E C -1.113 175.361 176.600 -0.210 0.000 0.884 472 E CA -0.415 55.816 56.400 -0.281 0.000 0.777 472 E CB 1.655 31.151 29.700 -0.339 0.000 1.197 472 E HN 0.531 nan 8.360 nan 0.000 0.416 473 W N 1.688 123.052 121.300 0.107 0.000 2.449 473 W HA 0.428 5.085 4.660 -0.005 0.000 0.331 473 W C 0.548 177.098 176.519 0.051 0.000 1.119 473 W CA -0.194 57.208 57.345 0.095 0.000 1.240 473 W CB 1.397 30.972 29.460 0.192 0.000 1.251 473 W HN 0.333 nan 8.180 nan 0.000 0.576 474 S N 1.189 116.894 115.700 0.008 0.000 2.556 474 S HA 0.856 5.323 4.470 -0.005 0.000 0.271 474 S C -1.384 173.029 174.600 -0.311 0.000 1.135 474 S CA -0.954 57.279 58.200 0.056 0.000 0.858 474 S CB 1.686 65.010 63.200 0.206 0.000 1.114 474 S HN 0.246 nan 8.310 nan 0.000 0.468 475 F N -0.455 119.708 119.950 0.355 0.000 2.645 475 F HA 0.952 5.476 4.527 -0.005 0.000 0.310 475 F C 0.709 176.590 175.800 0.134 0.000 1.102 475 F CA 0.030 58.190 58.000 0.266 0.000 0.952 475 F CB 2.139 41.261 39.000 0.203 0.000 1.326 475 F HN 1.217 nan 8.300 nan 0.000 0.456 476 G N -0.153 108.641 108.800 -0.011 0.000 2.317 476 G HA2 0.527 4.484 3.960 -0.005 0.000 0.293 476 G HA3 0.527 4.484 3.960 -0.005 0.000 0.293 476 G C -2.478 171.972 174.900 -0.749 0.000 1.287 476 G CA -0.618 44.335 45.100 -0.246 0.000 0.850 476 G HN 0.730 nan 8.290 nan 0.000 0.515 477 V N -0.126 119.496 119.914 -0.487 0.000 3.007 477 V HA 0.890 5.007 4.120 -0.005 0.000 0.311 477 V C -0.398 175.593 176.094 -0.172 0.000 1.120 477 V CA -0.504 61.490 62.300 -0.510 0.000 0.980 477 V CB 1.637 33.181 31.823 -0.466 0.000 1.033 477 V HN 1.458 nan 8.190 nan 0.000 0.429 478 Q N 2.548 122.296 119.800 -0.087 0.000 2.578 478 Q HA 0.783 5.120 4.340 -0.005 0.000 0.284 478 Q C -1.471 174.528 176.000 -0.003 0.000 0.960 478 Q CA -1.050 54.778 55.803 0.042 0.000 0.809 478 Q CB 2.284 31.151 28.738 0.215 0.000 1.462 478 Q HN 0.856 nan 8.270 nan 0.000 0.392 479 M N -0.305 119.297 119.600 0.003 0.000 2.664 479 M HA 0.754 5.231 4.480 -0.005 0.000 0.314 479 M C -1.143 175.159 176.300 0.004 0.000 1.200 479 M CA -0.342 54.952 55.300 -0.009 0.000 0.916 479 M CB 2.256 34.842 32.600 -0.024 0.000 1.717 479 M HN 0.735 nan 8.290 nan 0.000 0.470 480 E N 0.417 120.602 120.200 -0.025 0.000 2.321 480 E HA 0.690 5.037 4.350 -0.005 0.000 0.281 480 E C -1.776 174.738 176.600 -0.142 0.000 0.910 480 E CA -0.412 55.948 56.400 -0.067 0.000 0.770 480 E CB 1.792 31.513 29.700 0.036 0.000 1.225 480 E HN 1.034 nan 8.360 nan 0.000 0.417 481 T N -0.019 114.424 114.554 -0.185 0.000 2.762 481 T HA 0.806 5.154 4.350 -0.005 0.000 0.301 481 T C -1.428 173.301 174.700 0.047 0.000 1.299 481 T CA -0.929 61.081 62.100 -0.150 0.000 1.005 481 T CB 0.993 69.894 68.868 0.055 0.000 1.377 481 T HN 0.633 nan 8.240 nan 0.000 0.504 482 W N 0.217 121.547 121.300 0.051 0.000 3.464 482 W HA 0.711 5.368 4.660 -0.005 0.000 0.292 482 W C -2.385 174.159 176.519 0.041 0.000 1.262 482 W CA -1.868 55.419 57.345 -0.097 0.000 1.202 482 W CB 0.033 29.501 29.460 0.014 0.000 1.334 482 W HN 0.929 nan 8.180 nan 0.000 0.561 483 F N 0.000 120.107 119.950 0.262 0.000 2.286 483 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 483 F CA 0.000 58.097 58.000 0.162 0.000 1.383 483 F CB 0.000 39.032 39.000 0.053 0.000 1.145 483 F HN 0.000 nan 8.300 nan 0.000 0.574