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 1a0s_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 -0.036 0.000 1.107 71 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 72 G N 0.930 109.701 108.800 -0.049 0.000 3.420 72 G HA2 0.561 4.518 3.960 -0.005 0.000 0.183 72 G HA3 0.561 4.518 3.960 -0.005 0.000 0.183 72 G C -1.234 173.679 174.900 0.022 0.000 1.315 72 G CA -0.189 44.884 45.100 -0.045 0.000 0.958 72 G HN 0.876 nan 8.290 nan 0.000 0.745 73 F N 1.928 121.878 119.950 0.001 0.000 2.385 73 F HA 0.710 5.234 4.527 -0.005 0.000 0.336 73 F C -0.173 175.651 175.800 0.039 0.000 1.100 73 F CA -0.462 57.571 58.000 0.054 0.000 1.116 73 F CB 1.361 40.407 39.000 0.077 0.000 1.166 73 F HN 0.275 nan 8.300 nan 0.000 0.511 74 E N 5.072 124.709 120.200 -0.939 0.000 2.331 74 E HA 0.254 4.601 4.350 -0.005 0.000 0.275 74 E C -2.029 173.919 176.600 -1.087 0.000 0.895 74 E CA -0.876 55.047 56.400 -0.796 0.000 0.753 74 E CB 2.734 32.213 29.700 -0.368 0.000 1.216 74 E HN 0.505 nan 8.360 nan 0.000 0.434 75 F N 4.018 123.428 119.950 -0.900 0.000 2.434 75 F HA 0.374 4.898 4.527 -0.005 0.000 0.355 75 F C -1.006 174.617 175.800 -0.295 0.000 1.115 75 F CA -0.434 57.287 58.000 -0.464 0.000 1.010 75 F CB 0.414 39.392 39.000 -0.036 0.000 1.234 75 F HN 0.428 nan 8.300 nan 0.000 0.439 76 H N 2.842 121.732 119.070 -0.300 0.000 2.797 76 H HA 0.908 5.461 4.556 -0.005 0.000 0.362 76 H C 0.162 175.009 175.328 -0.801 0.000 1.183 76 H CA -0.635 55.142 56.048 -0.452 0.000 1.197 76 H CB 1.827 31.427 29.762 -0.269 0.000 1.835 76 H HN 0.820 nan 8.280 nan 0.000 0.567 77 G N -0.579 107.617 108.800 -1.007 0.000 2.340 77 G HA2 0.320 4.277 3.960 -0.005 0.000 0.299 77 G HA3 0.320 4.277 3.960 -0.005 0.000 0.299 77 G C -2.453 172.129 174.900 -0.529 0.000 1.291 77 G CA -0.678 43.988 45.100 -0.722 0.000 0.841 77 G HN 0.518 nan 8.290 nan 0.000 0.500 78 Y N -0.190 119.945 120.300 -0.276 0.000 2.571 78 Y HA 0.780 5.327 4.550 -0.005 0.000 0.341 78 Y C -0.739 175.194 175.900 0.054 0.000 1.076 78 Y CA -0.196 57.898 58.100 -0.011 0.000 1.029 78 Y CB 2.141 40.660 38.460 0.097 0.000 1.308 78 Y HN 1.650 nan 8.280 nan 0.000 0.461 79 A N 5.240 127.508 122.820 -0.921 0.000 2.565 79 A HA 0.731 5.048 4.320 -0.005 0.000 0.298 79 A C -1.813 175.474 177.584 -0.495 0.000 1.062 79 A CA -0.823 50.925 52.037 -0.481 0.000 0.723 79 A CB 1.392 20.316 19.000 -0.127 0.000 1.282 79 A HN 0.977 nan 8.150 nan 0.000 0.400 80 R N 0.305 120.715 120.500 -0.149 0.000 2.686 80 R HA 0.912 5.249 4.340 -0.005 0.000 0.283 80 R C -1.040 175.308 176.300 0.080 0.000 0.978 80 R CA -0.178 55.929 56.100 0.012 0.000 0.897 80 R CB 2.068 32.484 30.300 0.193 0.000 1.192 80 R HN 1.247 nan 8.270 nan 0.000 0.457 81 S N 1.017 116.759 115.700 0.070 0.000 2.560 81 S HA 0.733 5.200 4.470 -0.005 0.000 0.283 81 S C -1.241 173.395 174.600 0.059 0.000 1.141 81 S CA 0.180 58.427 58.200 0.079 0.000 0.902 81 S CB 1.493 64.725 63.200 0.055 0.000 1.104 81 S HN 1.265 nan 8.310 nan 0.000 0.454 82 G N 1.513 110.358 108.800 0.074 0.000 2.340 82 G HA2 0.532 4.489 3.960 -0.005 0.000 0.299 82 G HA3 0.532 4.489 3.960 -0.005 0.000 0.299 82 G C -2.053 172.866 174.900 0.032 0.000 1.291 82 G CA -0.058 45.062 45.100 0.033 0.000 0.841 82 G HN 1.116 nan 8.290 nan 0.000 0.500 83 V N 0.391 120.306 119.914 0.001 0.000 2.735 83 V HA 0.728 4.845 4.120 -0.005 0.000 0.310 83 V C -0.512 175.708 176.094 0.210 0.000 1.061 83 V CA -0.619 61.680 62.300 -0.002 0.000 0.913 83 V CB 1.756 33.429 31.823 -0.250 0.000 1.005 83 V HN 0.626 nan 8.190 nan 0.000 0.428 84 I N 5.640 126.394 120.570 0.307 0.000 2.512 84 I HA 0.561 4.727 4.170 -0.005 0.000 0.287 84 I C -0.420 175.881 176.117 0.307 0.000 1.069 84 I CA -0.405 61.094 61.300 0.333 0.000 1.056 84 I CB 1.796 39.965 38.000 0.281 0.000 1.229 84 I HN 0.647 nan 8.210 nan 0.000 0.429 85 M N 3.960 123.755 119.600 0.326 0.000 2.658 85 M HA 0.620 5.097 4.480 -0.005 0.000 0.295 85 M C -1.275 175.260 176.300 0.392 0.000 1.248 85 M CA -0.779 54.709 55.300 0.314 0.000 0.843 85 M CB 2.232 34.998 32.600 0.278 0.000 1.749 85 M HN 0.474 nan 8.290 nan 0.000 0.464 86 N N -0.355 118.558 118.700 0.356 0.000 2.538 86 N HA 0.217 4.954 4.740 -0.005 0.000 0.292 86 N C -0.049 175.752 175.510 0.485 0.000 1.262 86 N CA -0.265 53.036 53.050 0.419 0.000 0.976 86 N CB 0.152 38.839 38.487 0.334 0.000 1.161 86 N HN 0.781 nan 8.380 nan 0.000 0.598 87 D N -1.753 118.958 120.400 0.519 0.000 2.392 87 D HA -0.068 4.569 4.640 -0.005 0.000 0.228 87 D C -0.075 176.341 176.300 0.194 0.000 1.003 87 D CA 0.507 54.753 54.000 0.410 0.000 0.917 87 D CB -0.266 40.776 40.800 0.404 0.000 0.890 87 D HN 0.398 nan 8.370 nan 0.000 0.532 88 S N -0.698 115.118 115.700 0.194 0.000 2.559 88 S HA 0.383 4.850 4.470 -0.005 0.000 0.226 88 S C 1.391 176.057 174.600 0.110 0.000 1.000 88 S CA 0.035 58.311 58.200 0.127 0.000 0.948 88 S CB 1.038 64.315 63.200 0.129 0.000 0.870 88 S HN 0.572 nan 8.310 nan 0.000 0.497 89 G N 1.581 110.461 108.800 0.133 0.000 2.198 89 G HA2 -0.047 3.910 3.960 -0.005 0.000 0.257 89 G HA3 -0.047 3.910 3.960 -0.005 0.000 0.257 89 G C -0.016 174.963 174.900 0.130 0.000 1.042 89 G CA 0.159 45.329 45.100 0.118 0.000 0.791 89 G HN 0.874 nan 8.290 nan 0.000 0.502 90 A N -0.718 122.194 122.820 0.154 0.000 2.486 90 A HA 0.983 5.300 4.320 -0.005 0.000 0.289 90 A C 0.608 178.283 177.584 0.151 0.000 1.176 90 A CA 0.517 52.636 52.037 0.137 0.000 0.757 90 A CB 0.836 19.905 19.000 0.117 0.000 1.337 90 A HN 1.903 nan 8.150 nan 0.000 0.423 91 S N -0.039 115.728 115.700 0.113 0.000 2.576 91 S HA 0.572 5.038 4.470 -0.005 0.000 0.272 91 S C 0.318 174.963 174.600 0.076 0.000 1.352 91 S CA 0.577 58.828 58.200 0.086 0.000 1.021 91 S CB 0.327 63.539 63.200 0.020 0.000 0.887 91 S HN 1.441 nan 8.310 nan 0.000 0.542 92 T N -1.028 113.545 114.554 0.031 0.000 2.681 92 T HA 0.579 4.926 4.350 -0.005 0.000 0.296 92 T C -1.314 173.237 174.700 -0.248 0.000 1.157 92 T CA -1.275 60.792 62.100 -0.054 0.000 1.025 92 T CB 0.832 69.739 68.868 0.066 0.000 1.441 92 T HN 0.489 nan 8.240 nan 0.000 0.504 93 K N 1.483 121.490 120.400 -0.656 0.000 2.130 93 K HA 0.809 5.126 4.320 -0.005 0.000 0.268 93 K C -0.166 176.155 176.600 -0.464 0.000 0.983 93 K CA -0.506 55.353 56.287 -0.712 0.000 0.893 93 K CB 1.500 33.256 32.500 -1.241 0.000 1.066 93 K HN 0.986 nan 8.250 nan 0.000 0.450 94 S N -0.935 114.611 115.700 -0.257 0.000 2.615 94 S HA 0.865 5.332 4.470 -0.005 0.000 0.269 94 S C -0.422 174.103 174.600 -0.125 0.000 1.161 94 S CA -0.462 57.662 58.200 -0.128 0.000 0.817 94 S CB 2.153 65.324 63.200 -0.049 0.000 1.131 94 S HN 0.864 nan 8.310 nan 0.000 0.467 95 G N -0.625 108.112 108.800 -0.104 0.000 2.307 95 G HA2 0.588 4.545 3.960 -0.005 0.000 0.348 95 G HA3 0.588 4.545 3.960 -0.005 0.000 0.348 95 G C 0.279 175.088 174.900 -0.152 0.000 1.603 95 G CA -0.138 44.899 45.100 -0.106 0.000 0.961 95 G HN 1.607 nan 8.290 nan 0.000 0.686 96 A N 0.262 122.997 122.820 -0.141 0.000 2.066 96 A HA 0.265 4.582 4.320 -0.005 0.000 0.218 96 A C 1.107 178.364 177.584 -0.545 0.000 1.157 96 A CA 1.560 53.411 52.037 -0.311 0.000 0.670 96 A CB -0.219 18.595 19.000 -0.311 0.000 0.804 96 A HN 0.981 nan 8.150 nan 0.000 0.453 97 Y N -0.180 119.943 120.300 -0.296 0.000 2.751 97 Y HA 0.294 4.841 4.550 -0.005 0.000 0.289 97 Y C 1.375 177.068 175.900 -0.344 0.000 1.110 97 Y CA -0.530 57.369 58.100 -0.336 0.000 1.251 97 Y CB -0.236 38.048 38.460 -0.292 0.000 1.178 97 Y HN 0.435 nan 8.280 nan 0.000 0.540 98 I N -2.506 117.887 120.570 -0.294 0.000 3.059 98 I HA 0.062 4.228 4.170 -0.005 0.000 0.270 98 I C 1.145 177.012 176.117 -0.417 0.000 1.238 98 I CA 0.146 61.259 61.300 -0.311 0.000 1.478 98 I CB -0.390 37.438 38.000 -0.287 0.000 1.097 98 I HN 0.110 nan 8.210 nan 0.000 0.455 99 T N -1.072 113.124 114.554 -0.597 0.000 2.828 99 T HA 0.307 4.654 4.350 -0.005 0.000 0.290 99 T C -1.595 172.815 174.700 -0.484 0.000 1.019 99 T CA -1.306 60.407 62.100 -0.644 0.000 1.031 99 T CB 0.897 69.278 68.868 -0.811 0.000 1.001 99 T HN -0.103 nan 8.240 nan 0.000 0.531 100 P HA -0.047 nan 4.420 nan 0.000 0.217 100 P C 1.572 178.490 177.300 -0.637 0.000 1.148 100 P CA 1.437 64.143 63.100 -0.657 0.000 0.828 100 P CB -0.300 30.845 31.700 -0.925 0.000 0.783 101 A N -0.345 122.135 122.820 -0.565 0.000 2.070 101 A HA -0.052 4.265 4.320 -0.005 0.000 0.220 101 A C 2.391 179.584 177.584 -0.652 0.000 1.159 101 A CA 1.737 53.417 52.037 -0.596 0.000 0.656 101 A CB -1.741 16.816 19.000 -0.737 0.000 0.800 101 A HN 0.285 nan 8.150 nan 0.000 0.453 102 G N -0.292 108.204 108.800 -0.507 0.000 2.470 102 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.220 102 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.220 102 G C 1.286 176.123 174.900 -0.105 0.000 1.121 102 G CA 0.850 45.772 45.100 -0.297 0.000 0.766 102 G HN 0.700 nan 8.290 nan 0.000 0.553 103 E N 0.101 120.227 120.200 -0.123 0.000 2.204 103 E HA -0.079 4.268 4.350 -0.005 0.000 0.194 103 E C 2.009 178.588 176.600 -0.034 0.000 0.989 103 E CA 1.328 57.699 56.400 -0.048 0.000 0.824 103 E CB -0.054 29.673 29.700 0.044 0.000 0.756 103 E HN 0.563 nan 8.360 nan 0.000 0.477 104 T N -3.004 111.532 114.554 -0.031 0.000 3.214 104 T HA 0.429 4.776 4.350 -0.005 0.000 0.264 104 T C 1.129 175.946 174.700 0.195 0.000 1.012 104 T CA 0.114 62.252 62.100 0.064 0.000 0.901 104 T CB 0.906 69.810 68.868 0.061 0.000 1.070 104 T HN 0.217 nan 8.240 nan 0.000 0.561 105 G N 0.708 109.541 108.800 0.056 0.000 2.176 105 G HA2 -0.112 3.845 3.960 -0.005 0.000 0.232 105 G HA3 -0.112 3.845 3.960 -0.005 0.000 0.232 105 G C 0.571 175.259 174.900 -0.354 0.000 0.986 105 G CA -0.441 44.729 45.100 0.116 0.000 0.643 105 G HN 0.993 nan 8.290 nan 0.000 0.522 106 G N 0.902 109.073 108.800 -1.049 0.000 3.003 106 G HA2 0.631 4.588 3.960 -0.005 0.000 0.266 106 G HA3 0.631 4.588 3.960 -0.005 0.000 0.266 106 G C 0.734 174.986 174.900 -1.080 0.000 0.755 106 G CA 1.164 45.158 45.100 -1.844 0.000 2.061 106 G HN 1.544 nan 8.290 nan 0.000 0.599 107 A N 1.277 123.512 122.820 -0.976 0.000 2.425 107 A HA 0.679 4.996 4.320 -0.005 0.000 0.242 107 A C 0.545 177.745 177.584 -0.640 0.000 1.077 107 A CA -0.192 51.202 52.037 -1.072 0.000 0.781 107 A CB 0.331 18.640 19.000 -1.151 0.000 1.020 107 A HN 1.012 nan 8.150 nan 0.000 0.494 108 I N -1.640 118.600 120.570 -0.550 0.000 3.294 108 I HA 0.800 4.966 4.170 -0.005 0.000 0.311 108 I C 0.653 176.635 176.117 -0.225 0.000 1.111 108 I CA -1.252 59.856 61.300 -0.320 0.000 0.976 108 I CB 1.239 39.062 38.000 -0.295 0.000 1.260 108 I HN 0.696 nan 8.210 nan 0.000 0.474 109 G N 0.850 109.590 108.800 -0.100 0.000 2.287 109 G HA2 0.100 4.056 3.960 -0.005 0.000 0.235 109 G HA3 0.100 4.056 3.960 -0.005 0.000 0.235 109 G C 0.561 175.412 174.900 -0.081 0.000 1.258 109 G CA -0.081 44.988 45.100 -0.051 0.000 0.884 109 G HN 0.963 nan 8.290 nan 0.000 0.518 110 R N 1.867 122.319 120.500 -0.079 0.000 2.290 110 R HA 0.234 4.571 4.340 -0.005 0.000 0.197 110 R C 0.949 177.202 176.300 -0.078 0.000 0.913 110 R CA -0.494 55.549 56.100 -0.096 0.000 1.040 110 R CB 0.131 30.355 30.300 -0.127 0.000 0.992 110 R HN 0.387 nan 8.270 nan 0.000 0.500 111 L N 2.589 123.786 121.223 -0.044 0.000 2.462 111 L HA 0.143 4.480 4.340 -0.005 0.000 0.272 111 L C 0.427 177.152 176.870 -0.242 0.000 1.166 111 L CA 1.313 56.103 54.840 -0.083 0.000 0.880 111 L CB 0.624 42.689 42.059 0.010 0.000 1.142 111 L HN 0.782 nan 8.230 nan 0.000 0.473 112 G N 3.489 111.941 108.800 -0.580 0.000 2.258 112 G HA2 -0.347 3.609 3.960 -0.005 0.000 0.274 112 G HA3 -0.347 3.609 3.960 -0.005 0.000 0.274 112 G C 0.416 175.053 174.900 -0.438 0.000 1.021 112 G CA 0.760 45.180 45.100 -1.134 0.000 0.798 112 G HN 0.770 nan 8.290 nan 0.000 0.507 113 N N -0.306 118.247 118.700 -0.245 0.000 2.387 113 N HA 0.205 4.942 4.740 -0.005 0.000 0.259 113 N C -0.178 175.291 175.510 -0.068 0.000 1.369 113 N CA -0.048 52.940 53.050 -0.103 0.000 0.867 113 N CB 0.457 38.899 38.487 -0.075 0.000 1.341 113 N HN 0.552 nan 8.380 nan 0.000 0.495 114 Q N -0.079 119.695 119.800 -0.042 0.000 2.295 114 Q HA 0.513 4.850 4.340 -0.005 0.000 0.259 114 Q C -0.687 175.360 176.000 0.078 0.000 0.966 114 Q CA -0.381 55.429 55.803 0.011 0.000 0.763 114 Q CB 1.862 30.611 28.738 0.019 0.000 1.283 114 Q HN 0.229 nan 8.270 nan 0.000 0.445 115 A N 2.045 124.922 122.820 0.094 0.000 2.387 115 A HA 0.079 4.395 4.320 -0.005 0.000 0.234 115 A C 0.239 177.937 177.584 0.191 0.000 1.253 115 A CA -0.036 52.107 52.037 0.177 0.000 0.894 115 A CB 0.119 19.234 19.000 0.191 0.000 0.963 115 A HN 0.699 nan 8.150 nan 0.000 0.508 116 D N -0.825 119.654 120.400 0.132 0.000 2.348 116 D HA 0.291 4.928 4.640 -0.005 0.000 0.249 116 D C -0.614 175.792 176.300 0.176 0.000 1.110 116 D CA -0.168 53.915 54.000 0.138 0.000 0.967 116 D CB 0.456 41.317 40.800 0.101 0.000 1.139 116 D HN -0.156 nan 8.370 nan 0.000 0.466 117 T N 1.243 115.902 114.554 0.175 0.000 2.947 117 T HA 0.185 4.532 4.350 -0.005 0.000 0.337 117 T C -1.116 173.702 174.700 0.197 0.000 1.139 117 T CA -0.392 61.806 62.100 0.164 0.000 0.992 117 T CB -0.569 68.377 68.868 0.129 0.000 1.043 117 T HN 0.311 nan 8.240 nan 0.000 0.498 118 Y N 3.703 124.066 120.300 0.105 0.000 2.360 118 Y HA 0.660 5.207 4.550 -0.005 0.000 0.337 118 Y C -0.914 175.079 175.900 0.155 0.000 1.039 118 Y CA -0.887 57.291 58.100 0.131 0.000 1.109 118 Y CB 0.984 39.546 38.460 0.171 0.000 1.201 118 Y HN 0.322 nan 8.280 nan 0.000 0.458 119 V N 5.644 125.259 119.914 -0.498 0.000 2.760 119 V HA 0.398 4.515 4.120 -0.005 0.000 0.309 119 V C -1.245 174.621 176.094 -0.379 0.000 1.077 119 V CA -1.074 61.055 62.300 -0.286 0.000 0.910 119 V CB 2.126 33.893 31.823 -0.094 0.000 1.008 119 V HN 0.749 nan 8.190 nan 0.000 0.424 120 E N 4.154 124.273 120.200 -0.135 0.000 2.218 120 E HA 0.591 4.938 4.350 -0.005 0.000 0.263 120 E C -1.250 175.352 176.600 0.003 0.000 0.879 120 E CA -0.491 55.874 56.400 -0.059 0.000 0.762 120 E CB 2.227 31.950 29.700 0.038 0.000 1.166 120 E HN 0.591 nan 8.360 nan 0.000 0.415 121 M N 3.055 122.688 119.600 0.055 0.000 2.044 121 M HA 0.344 4.821 4.480 -0.005 0.000 0.333 121 M C -0.805 175.586 176.300 0.151 0.000 1.004 121 M CA -0.680 54.736 55.300 0.193 0.000 0.954 121 M CB 0.993 33.759 32.600 0.275 0.000 1.468 121 M HN 0.193 nan 8.290 nan 0.000 0.414 122 N N 5.450 124.215 118.700 0.108 0.000 2.457 122 N HA 0.467 5.204 4.740 -0.005 0.000 0.250 122 N C -1.258 174.333 175.510 0.136 0.000 0.982 122 N CA -0.210 52.870 53.050 0.049 0.000 0.941 122 N CB 1.642 40.110 38.487 -0.031 0.000 1.120 122 N HN 0.607 nan 8.380 nan 0.000 0.505 123 L N 1.977 123.272 121.223 0.120 0.000 2.287 123 L HA 0.442 4.779 4.340 -0.005 0.000 0.287 123 L C 0.459 177.340 176.870 0.018 0.000 1.022 123 L CA -0.457 54.470 54.840 0.146 0.000 0.814 123 L CB 1.145 43.387 42.059 0.305 0.000 1.217 123 L HN 0.289 nan 8.230 nan 0.000 0.420 124 E N 1.789 121.916 120.200 -0.122 0.000 2.336 124 E HA 0.393 4.739 4.350 -0.005 0.000 0.267 124 E C -1.168 175.511 176.600 0.132 0.000 0.906 124 E CA -0.822 55.558 56.400 -0.034 0.000 0.781 124 E CB 2.875 32.514 29.700 -0.102 0.000 1.261 124 E HN 0.458 nan 8.360 nan 0.000 0.436 125 H N 2.082 121.236 119.070 0.139 0.000 3.036 125 H HA 0.274 4.826 4.556 -0.005 0.000 0.295 125 H C -1.181 174.212 175.328 0.109 0.000 1.124 125 H CA -0.411 55.739 56.048 0.170 0.000 1.507 125 H CB 0.575 30.470 29.762 0.223 0.000 1.591 125 H HN 0.352 nan 8.280 nan 0.000 0.510 126 K N 2.734 123.032 120.400 -0.170 0.000 2.095 126 K HA 0.313 4.630 4.320 -0.005 0.000 0.252 126 K C -0.436 176.029 176.600 -0.225 0.000 0.977 126 K CA -0.742 55.468 56.287 -0.129 0.000 0.900 126 K CB 1.913 34.372 32.500 -0.069 0.000 1.060 126 K HN 0.544 nan 8.250 nan 0.000 0.449 127 Q N 0.975 120.712 119.800 -0.106 0.000 2.313 127 Q HA 0.194 4.531 4.340 -0.005 0.000 0.260 127 Q C -1.810 174.170 176.000 -0.033 0.000 0.972 127 Q CA -0.407 55.347 55.803 -0.082 0.000 0.886 127 Q CB 2.120 30.827 28.738 -0.051 0.000 1.373 127 Q HN 0.560 nan 8.270 nan 0.000 0.416 128 T N 4.173 118.711 114.554 -0.028 0.000 2.791 128 T HA 0.451 4.798 4.350 -0.005 0.000 0.288 128 T C -0.514 174.179 174.700 -0.011 0.000 0.999 128 T CA -0.426 61.664 62.100 -0.016 0.000 0.952 128 T CB 0.530 69.389 68.868 -0.014 0.000 0.938 128 T HN 0.398 nan 8.240 nan 0.000 0.444 129 L N 3.220 124.437 121.223 -0.010 0.000 2.439 129 L HA 0.290 4.627 4.340 -0.005 0.000 0.261 129 L C 1.640 178.506 176.870 -0.006 0.000 1.153 129 L CA -0.113 54.723 54.840 -0.007 0.000 0.808 129 L CB 0.664 42.718 42.059 -0.008 0.000 1.126 129 L HN 0.653 nan 8.230 nan 0.000 0.460 130 D N -0.089 120.309 120.400 -0.003 0.000 2.190 130 D HA -0.247 4.390 4.640 -0.005 0.000 0.200 130 D C 0.998 177.297 176.300 -0.002 0.000 0.992 130 D CA 1.713 55.712 54.000 -0.002 0.000 0.854 130 D CB -0.640 40.160 40.800 0.000 0.000 0.936 130 D HN 0.646 nan 8.370 nan 0.000 0.462 131 N N -0.751 117.946 118.700 -0.004 0.000 2.501 131 N HA 0.116 4.853 4.740 -0.005 0.000 0.195 131 N C 1.521 177.027 175.510 -0.007 0.000 1.213 131 N CA 0.645 53.692 53.050 -0.004 0.000 0.864 131 N CB 0.221 38.704 38.487 -0.006 0.000 0.999 131 N HN 0.408 nan 8.380 nan 0.000 0.454 132 G N -1.681 107.114 108.800 -0.008 0.000 2.217 132 G HA2 -0.237 3.719 3.960 -0.005 0.000 0.246 132 G HA3 -0.237 3.719 3.960 -0.005 0.000 0.246 132 G C 0.249 175.138 174.900 -0.018 0.000 0.990 132 G CA 0.021 45.116 45.100 -0.009 0.000 0.627 132 G HN 0.832 nan 8.290 nan 0.000 0.522 133 A N 1.039 123.843 122.820 -0.026 0.000 2.450 133 A HA 0.655 4.972 4.320 -0.005 0.000 0.255 133 A C 0.840 178.408 177.584 -0.027 0.000 1.096 133 A CA 1.344 53.357 52.037 -0.041 0.000 0.778 133 A CB 0.151 19.118 19.000 -0.055 0.000 1.031 133 A HN 1.736 nan 8.150 nan 0.000 0.494 134 T N -0.220 114.319 114.554 -0.024 0.000 2.925 134 T HA 0.737 5.084 4.350 -0.005 0.000 0.285 134 T C -0.122 174.581 174.700 0.005 0.000 1.021 134 T CA -0.569 61.526 62.100 -0.008 0.000 1.042 134 T CB 1.672 70.539 68.868 -0.001 0.000 1.037 134 T HN 0.475 nan 8.240 nan 0.000 0.481 135 T N 1.521 116.086 114.554 0.019 0.000 2.876 135 T HA 0.688 5.035 4.350 -0.005 0.000 0.289 135 T C -1.027 173.709 174.700 0.060 0.000 1.014 135 T CA -0.790 61.340 62.100 0.049 0.000 0.986 135 T CB 1.329 70.230 68.868 0.055 0.000 1.021 135 T HN 0.776 nan 8.240 nan 0.000 0.458 136 R N 2.953 123.508 120.500 0.092 0.000 2.515 136 R HA 0.505 4.842 4.340 -0.005 0.000 0.278 136 R C -2.122 174.218 176.300 0.067 0.000 1.107 136 R CA -0.634 55.507 56.100 0.069 0.000 0.945 136 R CB 1.163 31.477 30.300 0.024 0.000 1.219 136 R HN 0.587 nan 8.270 nan 0.000 0.434 137 F N 4.180 124.085 119.950 -0.075 0.000 2.520 137 F HA 0.578 5.102 4.527 -0.006 0.000 0.322 137 F C -1.318 174.324 175.800 -0.262 0.000 1.103 137 F CA -0.499 57.402 58.000 -0.165 0.000 0.926 137 F CB 1.513 40.493 39.000 -0.033 0.000 1.154 137 F HN 0.425 nan 8.300 nan 0.000 0.453 138 K N 5.862 125.328 120.400 -1.557 0.000 2.498 138 K HA 0.718 5.035 4.320 -0.005 0.000 0.254 138 K C -2.270 173.636 176.600 -1.157 0.000 0.933 138 K CA -0.752 54.834 56.287 -1.168 0.000 0.806 138 K CB 2.295 34.232 32.500 -0.939 0.000 1.301 138 K HN 0.555 nan 8.250 nan 0.000 0.432 139 V N 2.961 122.522 119.914 -0.588 0.000 2.656 139 V HA 0.553 4.670 4.120 -0.005 0.000 0.307 139 V C -0.428 175.593 176.094 -0.123 0.000 1.051 139 V CA -0.976 61.163 62.300 -0.268 0.000 0.893 139 V CB 1.587 33.394 31.823 -0.026 0.000 0.999 139 V HN 0.913 nan 8.190 nan 0.000 0.426 140 M N 4.224 123.776 119.600 -0.081 0.000 2.311 140 M HA 0.778 5.255 4.480 -0.005 0.000 0.325 140 M C -1.941 174.360 176.300 0.002 0.000 1.061 140 M CA -0.526 54.738 55.300 -0.060 0.000 0.957 140 M CB 1.931 34.439 32.600 -0.153 0.000 1.646 140 M HN 0.530 nan 8.290 nan 0.000 0.434 141 V N 4.331 124.260 119.914 0.024 0.000 2.443 141 V HA 0.848 4.965 4.120 -0.005 0.000 0.293 141 V C -0.455 175.646 176.094 0.011 0.000 1.021 141 V CA -0.561 61.759 62.300 0.034 0.000 0.848 141 V CB 1.241 33.093 31.823 0.048 0.000 0.998 141 V HN 0.974 nan 8.190 nan 0.000 0.424 142 A N 3.730 126.554 122.820 0.006 0.000 2.386 142 A HA 0.973 5.289 4.320 -0.005 0.000 0.308 142 A C -1.236 176.313 177.584 -0.058 0.000 1.128 142 A CA -0.506 51.493 52.037 -0.064 0.000 0.789 142 A CB 2.070 21.059 19.000 -0.019 0.000 1.325 142 A HN 0.799 nan 8.150 nan 0.000 0.437 143 D N -1.469 118.840 120.400 -0.152 0.000 2.654 143 D HA 0.560 5.197 4.640 -0.005 0.000 0.231 143 D C -0.642 175.647 176.300 -0.018 0.000 1.239 143 D CA 0.487 54.456 54.000 -0.051 0.000 0.790 143 D CB 1.870 42.643 40.800 -0.046 0.000 1.480 143 D HN 0.932 nan 8.370 nan 0.000 0.442 144 G N 1.826 110.707 108.800 0.135 0.000 2.739 144 G HA2 0.552 4.508 3.960 -0.005 0.000 0.291 144 G HA3 0.552 4.508 3.960 -0.005 0.000 0.291 144 G C -1.440 173.532 174.900 0.121 0.000 1.478 144 G CA -0.591 44.664 45.100 0.259 0.000 1.062 144 G HN 0.208 nan 8.290 nan 0.000 0.532 145 Q N 0.765 120.626 119.800 0.102 0.000 2.375 145 Q HA 0.445 4.782 4.340 -0.005 0.000 0.271 145 Q C 0.766 176.797 176.000 0.053 0.000 1.074 145 Q CA -0.699 55.136 55.803 0.054 0.000 0.808 145 Q CB 2.155 30.918 28.738 0.042 0.000 1.327 145 Q HN 0.733 nan 8.270 nan 0.000 0.441 146 T N -3.002 111.555 114.554 0.005 0.000 3.037 146 T HA 0.090 4.437 4.350 -0.005 0.000 0.251 146 T C 1.027 175.663 174.700 -0.107 0.000 1.079 146 T CA 0.020 62.100 62.100 -0.034 0.000 1.067 146 T CB 0.345 69.172 68.868 -0.068 0.000 0.948 146 T HN 0.298 nan 8.240 nan 0.000 0.496 147 S N 0.115 115.776 115.700 -0.064 0.000 2.576 147 S HA 0.246 4.713 4.470 -0.005 0.000 0.276 147 S C 0.198 174.837 174.600 0.066 0.000 1.339 147 S CA -0.602 57.553 58.200 -0.076 0.000 1.039 147 S CB 0.162 63.355 63.200 -0.010 0.000 0.902 147 S HN 0.327 nan 8.310 nan 0.000 0.516 148 Y N 2.007 122.333 120.300 0.043 0.000 2.500 148 Y HA 0.302 4.848 4.550 -0.005 0.000 0.270 148 Y C 0.916 176.847 175.900 0.052 0.000 1.134 148 Y CA -0.770 57.358 58.100 0.047 0.000 1.293 148 Y CB -0.659 37.829 38.460 0.046 0.000 1.063 148 Y HN 0.488 nan 8.280 nan 0.000 0.534 149 N N 1.711 120.533 118.700 0.203 0.000 2.453 149 N HA -0.062 4.675 4.740 -0.005 0.000 0.253 149 N C 1.018 176.620 175.510 0.153 0.000 1.252 149 N CA 0.518 53.666 53.050 0.164 0.000 0.917 149 N CB 0.504 39.080 38.487 0.147 0.000 1.117 149 N HN 0.330 nan 8.380 nan 0.000 0.442 150 D N -0.767 119.730 120.400 0.161 0.000 2.363 150 D HA -0.115 4.522 4.640 -0.005 0.000 0.220 150 D C -0.140 176.313 176.300 0.254 0.000 0.994 150 D CA 0.446 54.547 54.000 0.169 0.000 0.890 150 D CB 0.328 41.217 40.800 0.148 0.000 0.906 150 D HN 0.473 nan 8.370 nan 0.000 0.530 151 W N 2.062 123.384 121.300 0.036 0.000 2.756 151 W HA 0.275 4.932 4.660 -0.005 0.000 0.333 151 W C -1.015 175.521 176.519 0.029 0.000 1.025 151 W CA -0.607 56.755 57.345 0.028 0.000 1.246 151 W CB 1.891 31.364 29.460 0.022 0.000 1.358 151 W HN -0.201 nan 8.180 nan 0.000 0.444 152 T N 1.678 116.048 114.554 -0.306 0.000 3.533 152 T HA 0.334 4.681 4.350 -0.005 0.000 0.275 152 T C 0.954 175.449 174.700 -0.341 0.000 1.000 152 T CA 0.257 62.230 62.100 -0.213 0.000 1.015 152 T CB 0.552 69.362 68.868 -0.096 0.000 1.153 152 T HN 0.345 nan 8.240 nan 0.000 0.504 153 A N 2.314 124.755 122.820 -0.632 0.000 1.902 153 A HA -0.050 4.266 4.320 -0.005 0.000 0.217 153 A C 2.590 180.080 177.584 -0.157 0.000 1.181 153 A CA 1.996 53.764 52.037 -0.447 0.000 0.623 153 A CB -1.078 17.633 19.000 -0.482 0.000 0.818 153 A HN 0.869 nan 8.150 nan 0.000 0.443 154 S N -0.439 115.226 115.700 -0.059 0.000 2.419 154 S HA -0.124 4.343 4.470 -0.005 0.000 0.233 154 S C 1.438 176.025 174.600 -0.022 0.000 1.016 154 S CA 1.835 60.032 58.200 -0.004 0.000 0.974 154 S CB -0.941 62.284 63.200 0.042 0.000 0.786 154 S HN 0.848 nan 8.310 nan 0.000 0.492 155 T N -1.416 113.113 114.554 -0.041 0.000 3.182 155 T HA 0.381 4.728 4.350 -0.005 0.000 0.277 155 T C 0.259 174.932 174.700 -0.046 0.000 1.013 155 T CA -0.182 61.898 62.100 -0.035 0.000 0.900 155 T CB 0.104 68.957 68.868 -0.025 0.000 1.098 155 T HN 0.224 nan 8.240 nan 0.000 0.543 156 S N 1.220 116.876 115.700 -0.072 0.000 2.549 156 S HA 0.137 4.604 4.470 -0.005 0.000 0.286 156 S C 0.195 174.771 174.600 -0.039 0.000 1.314 156 S CA -0.161 57.995 58.200 -0.074 0.000 1.062 156 S CB 0.132 63.261 63.200 -0.118 0.000 0.865 156 S HN 0.323 nan 8.310 nan 0.000 0.498 157 D N 3.066 123.453 120.400 -0.021 0.000 2.501 157 D HA 0.200 4.837 4.640 -0.005 0.000 0.226 157 D C -0.503 175.802 176.300 0.007 0.000 1.198 157 D CA -0.307 53.694 54.000 0.002 0.000 0.830 157 D CB 0.018 40.833 40.800 0.024 0.000 1.014 157 D HN 0.329 nan 8.370 nan 0.000 0.496 158 L N 2.338 123.554 121.223 -0.011 0.000 2.660 158 L HA 0.066 4.403 4.340 -0.005 0.000 0.272 158 L C 0.335 177.211 176.870 0.011 0.000 1.194 158 L CA 0.597 55.433 54.840 -0.008 0.000 0.945 158 L CB -0.784 41.260 42.059 -0.025 0.000 1.212 158 L HN 0.198 nan 8.230 nan 0.000 0.490 159 N N 1.463 120.180 118.700 0.027 0.000 2.591 159 N HA 0.457 5.194 4.740 -0.005 0.000 0.263 159 N C -1.570 173.974 175.510 0.057 0.000 1.308 159 N CA -1.060 52.016 53.050 0.043 0.000 0.837 159 N CB 1.351 39.868 38.487 0.051 0.000 1.548 159 N HN 0.008 nan 8.380 nan 0.000 0.493 160 V N 2.544 122.496 119.914 0.063 0.000 2.356 160 V HA 0.198 4.315 4.120 -0.005 0.000 0.258 160 V C 1.361 177.511 176.094 0.094 0.000 1.065 160 V CA -0.465 61.878 62.300 0.071 0.000 0.935 160 V CB 0.201 32.068 31.823 0.073 0.000 1.061 160 V HN 0.708 nan 8.190 nan 0.000 0.484 161 R N 2.823 123.385 120.500 0.104 0.000 2.119 161 R HA 0.093 4.430 4.340 -0.005 0.000 0.222 161 R C 0.309 176.693 176.300 0.140 0.000 1.088 161 R CA 0.778 56.982 56.100 0.173 0.000 0.984 161 R CB 0.236 30.668 30.300 0.219 0.000 0.884 161 R HN 0.694 nan 8.270 nan 0.000 0.447 162 Q N -1.552 118.273 119.800 0.041 0.000 2.418 162 Q HA 0.657 4.994 4.340 -0.005 0.000 0.282 162 Q C -1.643 174.397 176.000 0.067 0.000 1.044 162 Q CA -0.727 55.110 55.803 0.057 0.000 0.813 162 Q CB 2.915 31.628 28.738 -0.041 0.000 1.428 162 Q HN 0.116 nan 8.270 nan 0.000 0.402 163 A N 1.899 124.812 122.820 0.155 0.000 2.562 163 A HA 0.611 4.928 4.320 -0.005 0.000 0.297 163 A C -1.521 176.190 177.584 0.211 0.000 1.100 163 A CA -0.536 51.536 52.037 0.058 0.000 0.914 163 A CB 0.105 19.197 19.000 0.152 0.000 1.490 163 A HN 0.607 nan 8.150 nan 0.000 0.391 164 F N 0.111 119.987 119.950 -0.123 0.000 2.664 164 F HA 0.918 5.442 4.527 -0.005 0.000 0.317 164 F C -1.216 174.635 175.800 0.085 0.000 1.108 164 F CA -1.573 56.458 58.000 0.051 0.000 0.957 164 F CB 1.310 40.358 39.000 0.080 0.000 1.365 164 F HN 0.196 nan 8.300 nan 0.000 0.475 165 V N 0.998 121.131 119.914 0.366 0.000 2.588 165 V HA 0.449 4.566 4.120 -0.005 0.000 0.304 165 V C -0.970 175.352 176.094 0.380 0.000 1.042 165 V CA -0.646 61.820 62.300 0.276 0.000 0.877 165 V CB 1.796 33.775 31.823 0.262 0.000 0.996 165 V HN 0.828 nan 8.190 nan 0.000 0.425 166 E N 4.581 124.954 120.200 0.289 0.000 2.176 166 E HA 0.561 4.908 4.350 -0.005 0.000 0.267 166 E C -1.378 175.329 176.600 0.178 0.000 0.893 166 E CA -0.579 56.006 56.400 0.309 0.000 0.761 166 E CB 2.249 32.142 29.700 0.323 0.000 1.133 166 E HN 0.494 nan 8.360 nan 0.000 0.409 167 L N 2.995 124.306 121.223 0.146 0.000 2.301 167 L HA 0.516 4.853 4.340 -0.005 0.000 0.278 167 L C 0.373 177.248 176.870 0.008 0.000 1.022 167 L CA -0.692 54.175 54.840 0.045 0.000 0.854 167 L CB 1.276 43.333 42.059 -0.004 0.000 1.226 167 L HN 0.548 nan 8.230 nan 0.000 0.429 168 G N 0.725 109.526 108.800 0.002 0.000 2.471 168 G HA2 0.266 4.223 3.960 -0.005 0.000 0.332 168 G HA3 0.266 4.223 3.960 -0.005 0.000 0.332 168 G C 0.159 175.018 174.900 -0.069 0.000 1.176 168 G CA -0.544 44.551 45.100 -0.008 0.000 0.949 168 G HN 0.655 nan 8.290 nan 0.000 0.488 169 N N -1.098 117.570 118.700 -0.053 0.000 2.699 169 N HA -0.164 4.573 4.740 -0.005 0.000 0.256 169 N C 0.021 175.461 175.510 -0.117 0.000 0.993 169 N CA 0.280 53.300 53.050 -0.051 0.000 0.759 169 N CB -1.122 37.354 38.487 -0.018 0.000 0.906 169 N HN 0.474 nan 8.380 nan 0.000 0.541 170 L N 0.629 121.684 121.223 -0.280 0.000 2.416 170 L HA 0.184 4.521 4.340 -0.005 0.000 0.272 170 L C -0.478 176.307 176.870 -0.142 0.000 1.161 170 L CA -1.408 53.236 54.840 -0.326 0.000 0.845 170 L CB 0.554 42.175 42.059 -0.729 0.000 1.119 170 L HN 0.163 nan 8.230 nan 0.000 0.464 171 P HA -0.114 nan 4.420 nan 0.000 0.220 171 P C 1.254 178.592 177.300 0.063 0.000 1.148 171 P CA 1.086 64.191 63.100 0.009 0.000 0.803 171 P CB 0.276 31.976 31.700 0.001 0.000 0.782 172 T N -0.908 113.694 114.554 0.081 0.000 3.055 172 T HA 0.058 4.405 4.350 -0.005 0.000 0.265 172 T C 0.271 175.181 174.700 0.350 0.000 1.111 172 T CA 0.292 62.497 62.100 0.175 0.000 1.118 172 T CB -0.426 68.536 68.868 0.157 0.000 0.909 172 T HN -0.129 nan 8.240 nan 0.000 0.501 173 F N 2.198 122.155 119.950 0.011 0.000 2.413 173 F HA 0.639 5.163 4.527 -0.005 0.000 0.359 173 F C 0.619 176.471 175.800 0.087 0.000 1.122 173 F CA -2.139 55.883 58.000 0.037 0.000 1.160 173 F CB -0.255 38.781 39.000 0.060 0.000 1.146 173 F HN -0.011 nan 8.300 nan 0.000 0.514 174 A N 2.117 125.077 122.820 0.234 0.000 2.312 174 A HA 0.888 5.205 4.320 -0.005 0.000 0.310 174 A C 0.720 178.414 177.584 0.182 0.000 1.139 174 A CA -0.103 52.040 52.037 0.177 0.000 0.886 174 A CB 0.383 19.455 19.000 0.119 0.000 1.350 174 A HN 1.192 nan 8.150 nan 0.000 0.479 175 G N -0.265 108.602 108.800 0.111 0.000 2.583 175 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.292 175 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.292 175 G C -0.881 174.010 174.900 -0.015 0.000 1.203 175 G CA 0.477 45.615 45.100 0.063 0.000 0.987 175 G HN 0.872 nan 8.290 nan 0.000 0.554 176 P HA 0.047 nan 4.420 nan 0.000 0.225 176 P C 1.242 178.233 177.300 -0.514 0.000 1.148 176 P CA 1.475 64.306 63.100 -0.449 0.000 0.779 176 P CB -0.158 31.085 31.700 -0.762 0.000 0.780 177 F N -0.162 119.723 119.950 -0.108 0.000 2.732 177 F HA 0.200 4.724 4.527 -0.005 0.000 0.303 177 F C 2.232 178.103 175.800 0.119 0.000 1.110 177 F CA -0.116 57.864 58.000 -0.033 0.000 1.355 177 F CB -0.522 38.373 39.000 -0.175 0.000 1.081 177 F HN -0.210 nan 8.300 nan 0.000 0.565 178 K N 1.532 122.048 120.400 0.193 0.000 1.990 178 K HA -0.181 4.136 4.320 -0.005 0.000 0.225 178 K C 2.041 178.738 176.600 0.163 0.000 1.053 178 K CA 2.026 58.413 56.287 0.167 0.000 0.982 178 K CB -1.083 31.465 32.500 0.081 0.000 0.734 178 K HN 0.243 nan 8.250 nan 0.000 0.448 179 G N -0.148 108.716 108.800 0.108 0.000 3.523 179 G HA2 0.119 4.076 3.960 -0.005 0.000 0.270 179 G HA3 0.119 4.076 3.960 -0.005 0.000 0.270 179 G C -0.336 174.634 174.900 0.117 0.000 1.134 179 G CA 0.254 45.406 45.100 0.088 0.000 0.825 179 G HN 0.472 nan 8.290 nan 0.000 0.534 180 S N -0.428 115.396 115.700 0.206 0.000 2.579 180 S HA 0.468 4.935 4.470 -0.005 0.000 0.275 180 S C 0.112 174.864 174.600 0.253 0.000 1.345 180 S CA -0.035 58.321 58.200 0.261 0.000 1.031 180 S CB 1.709 65.139 63.200 0.383 0.000 0.892 180 S HN 0.171 nan 8.310 nan 0.000 0.529 181 T N 3.289 118.008 114.554 0.275 0.000 2.809 181 T HA 0.447 4.794 4.350 -0.005 0.000 0.284 181 T C -0.457 174.443 174.700 0.334 0.000 0.992 181 T CA -0.845 61.413 62.100 0.262 0.000 0.957 181 T CB 0.135 69.152 68.868 0.248 0.000 0.942 181 T HN 0.672 nan 8.240 nan 0.000 0.439 182 L N 6.534 127.906 121.223 0.248 0.000 2.375 182 L HA 0.686 5.023 4.340 -0.005 0.000 0.271 182 L C -0.249 176.782 176.870 0.269 0.000 1.107 182 L CA -0.792 54.163 54.840 0.191 0.000 0.806 182 L CB 0.743 42.880 42.059 0.131 0.000 1.146 182 L HN 0.737 nan 8.230 nan 0.000 0.447 183 W N 2.765 124.087 121.300 0.037 0.000 3.118 183 W HA 0.798 5.455 4.660 -0.005 0.000 0.328 183 W C -1.931 174.592 176.519 0.007 0.000 1.239 183 W CA -1.200 56.185 57.345 0.068 0.000 1.176 183 W CB 1.515 31.035 29.460 0.100 0.000 1.433 183 W HN 0.618 nan 8.180 nan 0.000 0.562 184 A N 1.532 124.547 122.820 0.324 0.000 2.577 184 A HA 0.860 5.177 4.320 -0.005 0.000 0.297 184 A C -0.216 177.602 177.584 0.390 0.000 1.060 184 A CA 0.115 52.207 52.037 0.092 0.000 0.697 184 A CB 0.930 19.912 19.000 -0.030 0.000 1.281 184 A HN 2.418 nan 8.150 nan 0.000 0.402 185 G N 0.431 109.426 108.800 0.325 0.000 2.316 185 G HA2 0.336 4.293 3.960 -0.005 0.000 0.349 185 G HA3 0.336 4.293 3.960 -0.005 0.000 0.349 185 G C -0.706 174.402 174.900 0.346 0.000 1.274 185 G CA -0.283 45.018 45.100 0.336 0.000 1.018 185 G HN 1.166 nan 8.290 nan 0.000 0.486 186 K N 0.624 121.193 120.400 0.281 0.000 2.248 186 K HA 0.685 5.002 4.320 -0.005 0.000 0.281 186 K C 0.492 177.196 176.600 0.174 0.000 1.054 186 K CA -0.398 56.026 56.287 0.228 0.000 0.903 186 K CB 0.466 33.079 32.500 0.187 0.000 1.077 186 K HN 0.921 nan 8.250 nan 0.000 0.474 187 R N 2.151 122.693 120.500 0.070 0.000 2.747 187 R HA 0.378 4.714 4.340 -0.005 0.000 0.272 187 R C -1.459 174.847 176.300 0.010 0.000 1.032 187 R CA -0.931 55.046 56.100 -0.205 0.000 0.896 187 R CB 0.416 30.127 30.300 -0.981 0.000 1.253 187 R HN 0.135 nan 8.270 nan 0.000 0.461 188 F N 0.777 120.521 119.950 -0.344 0.000 2.404 188 F HA 0.296 4.819 4.527 -0.005 0.000 0.339 188 F C 0.511 176.054 175.800 -0.428 0.000 1.105 188 F CA -1.351 56.417 58.000 -0.386 0.000 1.087 188 F CB 1.113 39.981 39.000 -0.220 0.000 1.143 188 F HN 0.651 nan 8.300 nan 0.000 0.491 189 D N 1.789 122.052 120.400 -0.229 0.000 2.488 189 D HA 0.002 4.639 4.640 -0.005 0.000 0.238 189 D C 1.522 177.729 176.300 -0.155 0.000 1.138 189 D CA 0.266 54.182 54.000 -0.140 0.000 0.873 189 D CB 0.845 41.578 40.800 -0.112 0.000 1.183 189 D HN 0.554 nan 8.370 nan 0.000 0.458 190 R N 2.157 122.510 120.500 -0.245 0.000 2.105 190 R HA -0.141 4.196 4.340 -0.005 0.000 0.239 190 R C 0.212 176.374 176.300 -0.230 0.000 1.135 190 R CA 1.314 57.192 56.100 -0.370 0.000 0.967 190 R CB 0.093 29.913 30.300 -0.801 0.000 0.861 190 R HN 0.552 nan 8.270 nan 0.000 0.442 191 D N 0.755 121.079 120.400 -0.128 0.000 2.325 191 D HA 0.032 4.669 4.640 -0.005 0.000 0.234 191 D C -0.412 175.999 176.300 0.184 0.000 1.122 191 D CA 0.130 54.141 54.000 0.019 0.000 0.850 191 D CB -0.175 40.700 40.800 0.125 0.000 0.921 191 D HN 0.155 nan 8.370 nan 0.000 0.513 192 N N 1.064 119.827 118.700 0.106 0.000 2.503 192 N HA 0.253 4.990 4.740 -0.005 0.000 0.267 192 N C -0.056 175.617 175.510 0.271 0.000 1.214 192 N CA 0.035 53.167 53.050 0.137 0.000 0.959 192 N CB 0.640 39.133 38.487 0.010 0.000 1.142 192 N HN 0.019 nan 8.380 nan 0.000 0.455 193 F N -1.438 118.537 119.950 0.042 0.000 2.626 193 F HA 0.606 5.130 4.527 -0.005 0.000 0.311 193 F C -0.521 175.290 175.800 0.018 0.000 1.088 193 F CA -1.276 56.744 58.000 0.032 0.000 0.949 193 F CB 1.237 40.307 39.000 0.116 0.000 1.322 193 F HN 0.315 nan 8.300 nan 0.000 0.461 194 D N 0.423 120.856 120.400 0.055 0.000 2.614 194 D HA 0.504 5.141 4.640 -0.005 0.000 0.264 194 D C -1.111 175.112 176.300 -0.128 0.000 1.092 194 D CA -0.522 53.416 54.000 -0.102 0.000 1.071 194 D CB 2.174 42.871 40.800 -0.171 0.000 1.443 194 D HN 0.677 nan 8.370 nan 0.000 0.528 195 I N 1.604 122.049 120.570 -0.209 0.000 2.555 195 I HA 0.057 4.224 4.170 -0.005 0.000 0.275 195 I C 1.420 177.321 176.117 -0.359 0.000 1.082 195 I CA -0.660 60.450 61.300 -0.316 0.000 1.167 195 I CB 0.841 38.795 38.000 -0.077 0.000 1.312 195 I HN 0.470 nan 8.210 nan 0.000 0.493 196 H N 6.588 125.260 119.070 -0.663 0.000 2.292 196 H HA -0.228 4.324 4.556 -0.005 0.000 0.292 196 H C 1.228 176.244 175.328 -0.521 0.000 1.100 196 H CA 2.474 58.128 56.048 -0.657 0.000 1.238 196 H CB 0.218 29.517 29.762 -0.772 0.000 1.355 196 H HN 0.614 nan 8.280 nan 0.000 0.484 197 W N 0.162 121.338 121.300 -0.207 0.000 2.480 197 W HA -0.043 4.614 4.660 -0.005 0.000 0.257 197 W C 1.873 178.245 176.519 -0.246 0.000 1.235 197 W CA 0.189 57.404 57.345 -0.216 0.000 1.218 197 W CB -0.353 29.034 29.460 -0.122 0.000 1.131 197 W HN 0.276 nan 8.180 nan 0.000 0.606 198 I N 0.005 120.495 120.570 -0.132 0.000 4.154 198 I HA -0.062 4.105 4.170 -0.005 0.000 0.334 198 I C 0.341 176.299 176.117 -0.265 0.000 1.371 198 I CA 0.085 61.281 61.300 -0.173 0.000 1.110 198 I CB 0.087 38.020 38.000 -0.111 0.000 1.085 198 I HN -0.287 nan 8.210 nan 0.000 0.398 199 D N 2.121 122.343 120.400 -0.298 0.000 2.689 199 D HA -0.212 4.425 4.640 -0.005 0.000 0.237 199 D C -0.231 175.974 176.300 -0.158 0.000 1.148 199 D CA 0.889 54.736 54.000 -0.255 0.000 0.656 199 D CB -0.603 40.083 40.800 -0.189 0.000 1.050 199 D HN 0.293 nan 8.370 nan 0.000 0.426 200 S N 0.121 115.715 115.700 -0.177 0.000 2.575 200 S HA 0.425 4.892 4.470 -0.005 0.000 0.278 200 S C -0.708 173.802 174.600 -0.149 0.000 1.139 200 S CA -0.894 57.242 58.200 -0.108 0.000 0.954 200 S CB 1.355 64.508 63.200 -0.078 0.000 1.054 200 S HN 0.090 nan 8.310 nan 0.000 0.483 201 D N 2.748 123.044 120.400 -0.174 0.000 2.358 201 D HA 0.202 4.838 4.640 -0.005 0.000 0.244 201 D C 1.367 177.563 176.300 -0.174 0.000 1.163 201 D CA -0.323 53.568 54.000 -0.183 0.000 0.945 201 D CB 1.397 42.098 40.800 -0.165 0.000 1.152 201 D HN 0.310 nan 8.370 nan 0.000 0.451 202 V N 0.515 120.245 119.914 -0.306 0.000 2.500 202 V HA -0.012 4.105 4.120 -0.005 0.000 0.243 202 V C 0.645 176.562 176.094 -0.294 0.000 1.039 202 V CA 0.867 62.953 62.300 -0.356 0.000 1.053 202 V CB 0.306 31.667 31.823 -0.770 0.000 0.695 202 V HN 0.317 nan 8.190 nan 0.000 0.463 203 V N -0.773 118.927 119.914 -0.357 0.000 2.841 203 V HA 0.523 4.640 4.120 -0.005 0.000 0.310 203 V C -1.340 174.703 176.094 -0.084 0.000 1.090 203 V CA -0.592 61.605 62.300 -0.172 0.000 0.930 203 V CB 2.417 34.154 31.823 -0.144 0.000 1.014 203 V HN 0.205 nan 8.190 nan 0.000 0.425 204 F N 5.265 125.064 119.950 -0.252 0.000 2.959 204 F HA 0.654 5.178 4.527 -0.005 0.000 0.379 204 F C -1.224 174.378 175.800 -0.329 0.000 1.215 204 F CA -0.648 57.176 58.000 -0.294 0.000 1.190 204 F CB 1.195 40.004 39.000 -0.318 0.000 1.574 204 F HN 0.440 nan 8.300 nan 0.000 0.575 205 L N 5.330 126.131 121.223 -0.704 0.000 2.260 205 L HA 0.886 5.223 4.340 -0.005 0.000 0.289 205 L C -0.713 175.477 176.870 -1.132 0.000 1.057 205 L CA -0.092 54.263 54.840 -0.808 0.000 0.811 205 L CB 0.507 42.197 42.059 -0.615 0.000 1.184 205 L HN 0.627 nan 8.230 nan 0.000 0.429 206 A N 3.093 125.258 122.820 -1.091 0.000 2.594 206 A HA 0.993 5.310 4.320 -0.005 0.000 0.291 206 A C -0.205 177.162 177.584 -0.362 0.000 1.105 206 A CA 0.077 51.646 52.037 -0.780 0.000 0.694 206 A CB 1.384 19.817 19.000 -0.945 0.000 1.291 206 A HN 1.370 nan 8.150 nan 0.000 0.410 207 G N -0.924 107.897 108.800 0.035 0.000 2.373 207 G HA2 0.515 4.472 3.960 -0.005 0.000 0.250 207 G HA3 0.515 4.472 3.960 -0.005 0.000 0.250 207 G C -0.905 174.190 174.900 0.325 0.000 1.304 207 G CA 0.197 45.400 45.100 0.172 0.000 0.948 207 G HN 1.301 nan 8.290 nan 0.000 0.474 208 T N 0.256 114.973 114.554 0.271 0.000 2.824 208 T HA 0.816 5.163 4.350 -0.005 0.000 0.282 208 T C 0.520 175.324 174.700 0.173 0.000 0.993 208 T CA 0.636 62.870 62.100 0.222 0.000 0.967 208 T CB 1.361 70.316 68.868 0.145 0.000 0.960 208 T HN 2.025 nan 8.240 nan 0.000 0.441 209 G N 1.278 110.130 108.800 0.086 0.000 2.586 209 G HA2 0.678 4.634 3.960 -0.005 0.000 0.105 209 G HA3 0.678 4.634 3.960 -0.005 0.000 0.105 209 G C -0.694 173.920 174.900 -0.477 0.000 1.129 209 G CA 0.033 45.053 45.100 -0.134 0.000 1.127 209 G HN 1.029 nan 8.290 nan 0.000 0.532 210 G N -1.952 106.264 108.800 -0.973 0.000 2.601 210 G HA2 0.876 4.833 3.960 -0.005 0.000 0.291 210 G HA3 0.876 4.833 3.960 -0.005 0.000 0.291 210 G C -0.373 173.568 174.900 -1.597 0.000 1.456 210 G CA 0.695 44.871 45.100 -1.540 0.000 0.804 210 G HN 2.083 nan 8.290 nan 0.000 0.499 211 G N -1.341 106.399 108.800 -1.766 0.000 2.341 211 G HA2 0.605 4.562 3.960 -0.005 0.000 0.299 211 G HA3 0.605 4.562 3.960 -0.005 0.000 0.299 211 G C -2.019 172.525 174.900 -0.594 0.000 1.274 211 G CA -0.075 44.489 45.100 -0.894 0.000 0.853 211 G HN 1.344 nan 8.290 nan 0.000 0.493 212 I N -0.611 119.848 120.570 -0.184 0.000 2.656 212 I HA 0.693 4.860 4.170 -0.005 0.000 0.292 212 I C -1.623 174.516 176.117 0.037 0.000 1.144 212 I CA -1.027 60.286 61.300 0.022 0.000 1.038 212 I CB 1.875 39.979 38.000 0.173 0.000 1.244 212 I HN 0.507 nan 8.210 nan 0.000 0.420 213 Y N 4.513 124.978 120.300 0.276 0.000 2.446 213 Y HA 0.410 4.957 4.550 -0.005 0.000 0.338 213 Y C -0.054 175.905 175.900 0.099 0.000 1.055 213 Y CA -0.806 57.393 58.100 0.164 0.000 1.101 213 Y CB 1.002 39.538 38.460 0.126 0.000 1.221 213 Y HN 0.546 nan 8.280 nan 0.000 0.460 214 D N 0.694 121.218 120.400 0.206 0.000 2.828 214 D HA -0.136 4.501 4.640 -0.005 0.000 0.241 214 D C -1.188 175.106 176.300 -0.010 0.000 1.142 214 D CA 0.335 54.373 54.000 0.063 0.000 0.755 214 D CB -1.144 39.681 40.800 0.042 0.000 1.014 214 D HN 0.167 nan 8.370 nan 0.000 0.420 215 V N 1.199 121.048 119.914 -0.109 0.000 2.353 215 V HA 0.108 4.225 4.120 -0.005 0.000 0.264 215 V C 0.722 176.452 176.094 -0.607 0.000 1.049 215 V CA -0.335 61.729 62.300 -0.394 0.000 0.896 215 V CB 1.292 32.843 31.823 -0.452 0.000 1.025 215 V HN 0.050 nan 8.190 nan 0.000 0.475 216 K N 4.885 124.994 120.400 -0.485 0.000 2.258 216 K HA 0.425 4.742 4.320 -0.005 0.000 0.284 216 K C -0.939 175.436 176.600 -0.376 0.000 1.051 216 K CA 0.173 56.260 56.287 -0.333 0.000 0.923 216 K CB 0.698 33.117 32.500 -0.135 0.000 1.046 216 K HN 0.576 nan 8.250 nan 0.000 0.474 217 W N 2.415 123.716 121.300 0.003 0.000 2.689 217 W HA 0.237 4.894 4.660 -0.005 0.000 0.340 217 W C 0.731 177.251 176.519 0.003 0.000 1.060 217 W CA -0.899 56.442 57.345 -0.007 0.000 1.218 217 W CB 0.843 30.310 29.460 0.012 0.000 1.410 217 W HN 0.820 nan 8.180 nan 0.000 0.528 218 N N 0.899 119.745 118.700 0.244 0.000 2.550 218 N HA -0.384 4.353 4.740 -0.005 0.000 0.243 218 N C -0.344 175.225 175.510 0.098 0.000 1.238 218 N CA 1.523 54.655 53.050 0.136 0.000 0.756 218 N CB -1.381 37.172 38.487 0.111 0.000 1.165 218 N HN 0.766 nan 8.380 nan 0.000 0.570 219 D N -2.046 118.407 120.400 0.089 0.000 2.746 219 D HA -0.141 4.496 4.640 -0.005 0.000 0.236 219 D C 0.907 177.243 176.300 0.059 0.000 1.129 219 D CA 1.456 55.489 54.000 0.056 0.000 0.691 219 D CB -1.616 39.208 40.800 0.040 0.000 1.077 219 D HN 0.868 nan 8.370 nan 0.000 0.432 220 G N -0.772 108.079 108.800 0.085 0.000 3.988 220 G HA2 0.227 4.184 3.960 -0.005 0.000 0.195 220 G HA3 0.227 4.184 3.960 -0.005 0.000 0.195 220 G C -0.273 174.698 174.900 0.118 0.000 1.060 220 G CA -0.129 45.020 45.100 0.082 0.000 0.847 220 G HN 0.233 nan 8.290 nan 0.000 0.515 221 L N 2.710 124.034 121.223 0.169 0.000 2.518 221 L HA 0.570 4.907 4.340 -0.005 0.000 0.262 221 L C -0.486 176.564 176.870 0.299 0.000 0.982 221 L CA -0.483 54.507 54.840 0.250 0.000 0.873 221 L CB 0.893 43.121 42.059 0.281 0.000 1.198 221 L HN 0.343 nan 8.230 nan 0.000 0.427 222 R N 2.483 123.127 120.500 0.240 0.000 2.598 222 R HA 0.854 5.191 4.340 -0.005 0.000 0.279 222 R C -0.601 175.869 176.300 0.282 0.000 0.984 222 R CA -0.757 55.438 56.100 0.158 0.000 0.999 222 R CB 1.694 32.034 30.300 0.067 0.000 1.114 222 R HN 0.468 nan 8.270 nan 0.000 0.493 223 S N 0.757 116.532 115.700 0.126 0.000 2.564 223 S HA 0.467 4.934 4.470 -0.005 0.000 0.274 223 S C -1.272 173.190 174.600 -0.230 0.000 1.124 223 S CA -1.049 57.136 58.200 -0.025 0.000 0.869 223 S CB 1.768 65.001 63.200 0.055 0.000 1.105 223 S HN 0.585 nan 8.310 nan 0.000 0.472 224 N N 0.718 119.162 118.700 -0.428 0.000 2.284 224 N HA 0.681 5.418 4.740 -0.005 0.000 0.300 224 N C -1.762 173.394 175.510 -0.589 0.000 1.047 224 N CA -0.376 52.535 53.050 -0.232 0.000 0.821 224 N CB 1.096 39.672 38.487 0.147 0.000 1.337 224 N HN 0.414 nan 8.380 nan 0.000 0.482 225 F N 0.249 120.244 119.950 0.076 0.000 2.556 225 F HA 0.607 5.131 4.527 -0.005 0.000 0.314 225 F C 0.329 176.136 175.800 0.011 0.000 1.106 225 F CA -0.610 57.423 58.000 0.054 0.000 0.911 225 F CB 1.914 40.957 39.000 0.071 0.000 1.190 225 F HN 0.430 nan 8.300 nan 0.000 0.448 226 S N 2.166 117.987 115.700 0.203 0.000 2.588 226 S HA 0.809 5.276 4.470 -0.005 0.000 0.269 226 S C -2.081 172.571 174.600 0.086 0.000 1.157 226 S CA -0.857 57.393 58.200 0.083 0.000 0.824 226 S CB 2.013 65.346 63.200 0.221 0.000 1.126 226 S HN 0.709 nan 8.310 nan 0.000 0.464 227 L N 1.579 122.769 121.223 -0.054 0.000 2.343 227 L HA 0.720 5.057 4.340 -0.005 0.000 0.278 227 L C -2.162 174.723 176.870 0.025 0.000 0.996 227 L CA -0.303 54.550 54.840 0.022 0.000 0.831 227 L CB 0.912 42.938 42.059 -0.055 0.000 1.232 227 L HN 0.817 nan 8.230 nan 0.000 0.413 228 Y N 3.066 123.443 120.300 0.129 0.000 2.364 228 Y HA 0.744 5.291 4.550 -0.005 0.000 0.340 228 Y C 0.717 176.677 175.900 0.101 0.000 0.975 228 Y CA -0.403 57.775 58.100 0.131 0.000 1.089 228 Y CB 2.436 40.942 38.460 0.077 0.000 1.192 228 Y HN 0.725 nan 8.280 nan 0.000 0.454 229 G N 3.798 112.736 108.800 0.229 0.000 2.388 229 G HA2 0.771 4.727 3.960 -0.005 0.000 0.330 229 G HA3 0.771 4.727 3.960 -0.005 0.000 0.330 229 G C -0.824 173.984 174.900 -0.153 0.000 1.142 229 G CA -0.742 44.312 45.100 -0.076 0.000 0.908 229 G HN 0.605 nan 8.290 nan 0.000 0.473 230 R N 0.386 120.673 120.500 -0.356 0.000 2.922 230 R HA 0.459 4.796 4.340 -0.005 0.000 0.256 230 R C -1.151 174.887 176.300 -0.436 0.000 1.138 230 R CA -0.989 54.914 56.100 -0.327 0.000 0.995 230 R CB 1.955 32.048 30.300 -0.345 0.000 1.226 230 R HN 0.587 nan 8.270 nan 0.000 0.481 231 N N -0.380 118.096 118.700 -0.372 0.000 2.225 231 N HA 0.461 5.198 4.740 -0.005 0.000 0.298 231 N C -1.762 173.590 175.510 -0.263 0.000 1.076 231 N CA -0.409 52.457 53.050 -0.306 0.000 0.792 231 N CB 1.515 39.926 38.487 -0.127 0.000 1.498 231 N HN 0.168 nan 8.380 nan 0.000 0.474 232 F N 1.142 121.065 119.950 -0.044 0.000 2.508 232 F HA 0.771 5.295 4.527 -0.005 0.000 0.325 232 F C 1.148 176.936 175.800 -0.020 0.000 1.090 232 F CA -0.414 57.569 58.000 -0.029 0.000 0.945 232 F CB 1.396 40.381 39.000 -0.025 0.000 1.156 232 F HN 0.638 nan 8.300 nan 0.000 0.463 233 G N 2.225 111.146 108.800 0.202 0.000 2.632 233 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.224 233 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.224 233 G C -1.193 173.744 174.900 0.062 0.000 1.341 233 G CA -0.654 44.504 45.100 0.098 0.000 0.880 233 G HN 0.758 nan 8.290 nan 0.000 0.566 234 D N -0.208 120.216 120.400 0.041 0.000 2.339 234 D HA 0.448 5.085 4.640 -0.005 0.000 0.241 234 D C 1.527 177.843 176.300 0.026 0.000 1.183 234 D CA -0.391 53.626 54.000 0.027 0.000 0.859 234 D CB 0.977 41.788 40.800 0.018 0.000 1.067 234 D HN 0.520 nan 8.370 nan 0.000 0.484 235 I N 3.487 124.070 120.570 0.022 0.000 2.423 235 I HA -0.217 3.950 4.170 -0.005 0.000 0.254 235 I C 1.297 177.424 176.117 0.017 0.000 1.151 235 I CA 1.462 62.772 61.300 0.018 0.000 1.421 235 I CB 0.109 38.117 38.000 0.014 0.000 1.079 235 I HN 0.434 nan 8.210 nan 0.000 0.431 236 D N -0.210 120.199 120.400 0.016 0.000 2.194 236 D HA -0.102 4.535 4.640 -0.005 0.000 0.204 236 D C 0.634 176.943 176.300 0.015 0.000 0.964 236 D CA 0.682 54.691 54.000 0.015 0.000 0.846 236 D CB -0.195 40.613 40.800 0.013 0.000 0.962 236 D HN 0.340 nan 8.370 nan 0.000 0.490 237 D N 0.641 121.051 120.400 0.016 0.000 2.393 237 D HA 0.020 4.657 4.640 -0.005 0.000 0.232 237 D C 1.281 177.593 176.300 0.020 0.000 1.192 237 D CA -0.103 53.906 54.000 0.016 0.000 0.882 237 D CB 0.803 41.613 40.800 0.015 0.000 1.038 237 D HN -0.110 nan 8.370 nan 0.000 0.499 238 S N 1.680 117.391 115.700 0.019 0.000 2.440 238 S HA -0.228 4.239 4.470 -0.005 0.000 0.238 238 S C 1.753 176.367 174.600 0.023 0.000 1.010 238 S CA 1.275 59.488 58.200 0.021 0.000 0.972 238 S CB -0.279 62.932 63.200 0.019 0.000 0.774 238 S HN 0.408 nan 8.310 nan 0.000 0.501 239 S N 0.835 116.548 115.700 0.021 0.000 2.524 239 S HA 0.181 4.648 4.470 -0.005 0.000 0.216 239 S C 1.089 175.704 174.600 0.026 0.000 0.987 239 S CA 0.317 58.530 58.200 0.022 0.000 0.909 239 S CB -0.434 62.777 63.200 0.017 0.000 0.781 239 S HN 0.501 nan 8.310 nan 0.000 0.521 240 N N 1.187 119.903 118.700 0.027 0.000 2.416 240 N HA 0.290 5.027 4.740 -0.005 0.000 0.267 240 N C -1.192 174.345 175.510 0.046 0.000 1.294 240 N CA -0.168 52.901 53.050 0.032 0.000 0.891 240 N CB 0.899 39.399 38.487 0.023 0.000 1.238 240 N HN 0.251 nan 8.380 nan 0.000 0.508 241 S N -0.261 115.467 115.700 0.047 0.000 2.594 241 S HA 0.677 5.143 4.470 -0.005 0.000 0.296 241 S C -1.367 173.267 174.600 0.056 0.000 1.124 241 S CA -0.404 57.828 58.200 0.053 0.000 1.011 241 S CB 0.860 64.080 63.200 0.033 0.000 1.016 241 S HN -0.076 nan 8.310 nan 0.000 0.485 242 V N 4.916 124.875 119.914 0.075 0.000 2.876 242 V HA 0.506 4.623 4.120 -0.005 0.000 0.312 242 V C -0.666 175.397 176.094 -0.052 0.000 1.085 242 V CA -0.719 61.617 62.300 0.061 0.000 0.945 242 V CB 2.300 34.213 31.823 0.149 0.000 1.017 242 V HN 0.888 nan 8.190 nan 0.000 0.428 243 Q N 2.957 122.696 119.800 -0.101 0.000 2.241 243 Q HA 0.414 4.751 4.340 -0.005 0.000 0.254 243 Q C -0.464 175.303 176.000 -0.389 0.000 0.917 243 Q CA -0.197 55.423 55.803 -0.304 0.000 0.919 243 Q CB 1.612 30.183 28.738 -0.277 0.000 1.237 243 Q HN 0.706 nan 8.270 nan 0.000 0.434 244 N N 2.256 120.584 118.700 -0.620 0.000 2.407 244 N HA 0.266 5.003 4.740 -0.005 0.000 0.277 244 N C -1.664 173.527 175.510 -0.533 0.000 0.995 244 N CA -0.265 52.495 53.050 -0.483 0.000 0.903 244 N CB 0.798 38.869 38.487 -0.694 0.000 1.218 244 N HN 0.404 nan 8.380 nan 0.000 0.487 245 Y N 2.880 123.150 120.300 -0.051 0.000 2.361 245 Y HA 0.517 5.064 4.550 -0.005 0.000 0.332 245 Y C 0.077 175.982 175.900 0.008 0.000 1.101 245 Y CA -0.481 57.610 58.100 -0.014 0.000 1.137 245 Y CB 1.363 39.821 38.460 -0.003 0.000 1.207 245 Y HN 0.342 nan 8.280 nan 0.000 0.463 246 I N 4.017 124.712 120.570 0.208 0.000 2.466 246 I HA 0.361 4.528 4.170 -0.005 0.000 0.289 246 I C -1.139 175.081 176.117 0.170 0.000 1.026 246 I CA -0.489 60.896 61.300 0.141 0.000 1.078 246 I CB 1.797 39.843 38.000 0.076 0.000 1.249 246 I HN 0.346 nan 8.210 nan 0.000 0.429 247 L N 5.246 126.548 121.223 0.132 0.000 2.325 247 L HA 0.624 4.960 4.340 -0.005 0.000 0.281 247 L C -0.247 176.701 176.870 0.130 0.000 1.004 247 L CA -0.228 54.690 54.840 0.130 0.000 0.823 247 L CB 1.972 44.092 42.059 0.101 0.000 1.236 247 L HN 0.655 nan 8.230 nan 0.000 0.415 248 T N 4.507 119.153 114.554 0.155 0.000 2.900 248 T HA 0.719 5.066 4.350 -0.005 0.000 0.295 248 T C -0.712 174.066 174.700 0.130 0.000 1.044 248 T CA -0.751 61.423 62.100 0.125 0.000 0.995 248 T CB 1.552 70.473 68.868 0.089 0.000 1.072 248 T HN 0.558 nan 8.240 nan 0.000 0.473 249 M N 3.164 122.793 119.600 0.049 0.000 2.259 249 M HA 0.558 5.035 4.480 -0.005 0.000 0.304 249 M C -1.217 174.860 176.300 -0.371 0.000 1.019 249 M CA -0.672 54.547 55.300 -0.134 0.000 0.922 249 M CB 1.558 34.215 32.600 0.096 0.000 1.600 249 M HN 0.583 nan 8.290 nan 0.000 0.433 250 N N 2.218 120.602 118.700 -0.528 0.000 2.479 250 N HA 0.440 5.177 4.740 -0.005 0.000 0.261 250 N C -1.716 173.437 175.510 -0.596 0.000 0.979 250 N CA -0.530 52.260 53.050 -0.435 0.000 0.930 250 N CB 1.121 39.529 38.487 -0.132 0.000 1.172 250 N HN 0.787 nan 8.380 nan 0.000 0.499 251 H N 2.036 120.919 119.070 -0.311 0.000 2.472 251 H HA 0.412 4.965 4.556 -0.005 0.000 0.338 251 H C -1.073 174.016 175.328 -0.399 0.000 1.133 251 H CA -0.361 55.574 56.048 -0.189 0.000 1.216 251 H CB 1.157 30.891 29.762 -0.045 0.000 1.497 251 H HN 0.336 nan 8.280 nan 0.000 0.500 252 F N 0.987 121.028 119.950 0.152 0.000 2.529 252 F HA 0.603 5.126 4.527 -0.005 0.000 0.320 252 F C -0.369 175.480 175.800 0.082 0.000 1.118 252 F CA -0.832 57.213 58.000 0.075 0.000 0.915 252 F CB 1.943 40.941 39.000 -0.005 0.000 1.161 252 F HN 0.597 nan 8.300 nan 0.000 0.445 253 A N 3.013 125.970 122.820 0.228 0.000 2.855 253 A HA 0.684 5.001 4.320 -0.005 0.000 0.313 253 A C 0.350 178.006 177.584 0.120 0.000 1.173 253 A CA -0.041 52.086 52.037 0.149 0.000 0.753 253 A CB 0.051 19.114 19.000 0.106 0.000 1.200 253 A HN 1.518 nan 8.150 nan 0.000 0.442 254 G N 3.116 111.979 108.800 0.106 0.000 2.523 254 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.271 254 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.271 254 G C -0.866 174.088 174.900 0.091 0.000 1.146 254 G CA 0.279 45.424 45.100 0.075 0.000 0.961 254 G HN 0.853 nan 8.290 nan 0.000 0.549 255 P HA 0.340 nan 4.420 nan 0.000 0.249 255 P C 0.519 177.931 177.300 0.186 0.000 1.229 255 P CA 0.311 63.485 63.100 0.123 0.000 0.788 255 P CB 0.250 31.999 31.700 0.080 0.000 1.072 256 L N 0.617 121.932 121.223 0.154 0.000 2.334 256 L HA 0.418 4.755 4.340 -0.005 0.000 0.277 256 L C -0.100 176.858 176.870 0.147 0.000 1.075 256 L CA -0.237 54.688 54.840 0.141 0.000 0.804 256 L CB 1.246 43.358 42.059 0.089 0.000 1.174 256 L HN -0.125 nan 8.230 nan 0.000 0.438 257 Q N 5.114 124.974 119.800 0.101 0.000 2.359 257 Q HA 0.548 4.885 4.340 -0.005 0.000 0.274 257 Q C -1.725 174.240 176.000 -0.058 0.000 1.074 257 Q CA -0.690 55.066 55.803 -0.080 0.000 0.810 257 Q CB 1.998 30.703 28.738 -0.055 0.000 1.342 257 Q HN 0.753 nan 8.270 nan 0.000 0.427 258 M N 5.338 124.861 119.600 -0.129 0.000 2.149 258 M HA 0.391 4.868 4.480 -0.005 0.000 0.273 258 M C -2.027 174.247 176.300 -0.044 0.000 0.972 258 M CA -0.365 54.924 55.300 -0.017 0.000 0.984 258 M CB 1.735 34.366 32.600 0.052 0.000 1.699 258 M HN 0.835 nan 8.290 nan 0.000 0.462 259 M N 5.509 125.100 119.600 -0.016 0.000 2.268 259 M HA 0.664 5.141 4.480 -0.005 0.000 0.344 259 M C -1.931 174.412 176.300 0.071 0.000 1.106 259 M CA -0.601 54.692 55.300 -0.011 0.000 1.010 259 M CB 1.496 34.106 32.600 0.017 0.000 1.649 259 M HN 0.517 nan 8.290 nan 0.000 0.443 260 V N 3.726 123.681 119.914 0.069 0.000 2.482 260 V HA 0.514 4.631 4.120 -0.005 0.000 0.295 260 V C -0.806 175.351 176.094 0.105 0.000 1.026 260 V CA -0.595 61.770 62.300 0.108 0.000 0.856 260 V CB 1.823 33.717 31.823 0.119 0.000 1.001 260 V HN 0.945 nan 8.190 nan 0.000 0.424 261 S N 2.502 118.275 115.700 0.122 0.000 2.536 261 S HA 0.869 5.336 4.470 -0.005 0.000 0.298 261 S C 0.154 174.814 174.600 0.100 0.000 1.083 261 S CA -0.648 57.609 58.200 0.094 0.000 0.995 261 S CB 2.127 65.347 63.200 0.033 0.000 1.058 261 S HN 1.061 nan 8.310 nan 0.000 0.488 262 G N 1.849 110.703 108.800 0.090 0.000 2.544 262 G HA2 0.660 4.616 3.960 -0.005 0.000 0.313 262 G HA3 0.660 4.616 3.960 -0.005 0.000 0.313 262 G C -0.875 174.075 174.900 0.083 0.000 1.316 262 G CA -0.774 44.379 45.100 0.087 0.000 0.944 262 G HN 0.635 nan 8.290 nan 0.000 0.489 263 L N 0.576 121.847 121.223 0.080 0.000 2.333 263 L HA 0.895 5.232 4.340 -0.005 0.000 0.269 263 L C -0.182 176.745 176.870 0.095 0.000 1.010 263 L CA -1.363 53.527 54.840 0.082 0.000 0.818 263 L CB 2.440 44.537 42.059 0.064 0.000 1.306 263 L HN 0.554 nan 8.230 nan 0.000 0.430 264 R N 1.677 122.243 120.500 0.109 0.000 2.508 264 R HA 0.701 5.038 4.340 -0.005 0.000 0.283 264 R C -1.919 174.457 176.300 0.127 0.000 1.120 264 R CA -0.305 55.866 56.100 0.118 0.000 0.958 264 R CB 2.062 32.431 30.300 0.114 0.000 1.215 264 R HN 0.939 nan 8.270 nan 0.000 0.427 265 A N 5.252 128.155 122.820 0.138 0.000 2.483 265 A HA 0.281 4.598 4.320 -0.005 0.000 0.308 265 A C -0.529 177.136 177.584 0.136 0.000 1.291 265 A CA -0.705 51.416 52.037 0.140 0.000 0.774 265 A CB 0.715 19.881 19.000 0.277 0.000 1.134 265 A HN 0.752 nan 8.150 nan 0.000 0.471 266 K N 2.241 122.710 120.400 0.115 0.000 2.489 266 K HA 0.045 4.362 4.320 -0.005 0.000 0.278 266 K C -0.522 176.130 176.600 0.085 0.000 1.000 266 K CA 0.475 56.817 56.287 0.093 0.000 1.012 266 K CB 0.145 32.698 32.500 0.087 0.000 0.903 266 K HN 0.689 nan 8.250 nan 0.000 0.485 267 D N 2.071 122.512 120.400 0.069 0.000 2.708 267 D HA -0.228 4.409 4.640 -0.005 0.000 0.236 267 D C 0.479 176.818 176.300 0.064 0.000 1.146 267 D CA 0.939 54.973 54.000 0.057 0.000 0.662 267 D CB -1.046 39.783 40.800 0.049 0.000 1.059 267 D HN 0.709 nan 8.370 nan 0.000 0.428 268 N N 1.387 120.133 118.700 0.077 0.000 2.142 268 N HA -0.162 4.575 4.740 -0.005 0.000 0.186 268 N C 1.160 176.686 175.510 0.027 0.000 1.023 268 N CA 1.973 55.069 53.050 0.077 0.000 0.852 268 N CB 0.027 38.560 38.487 0.077 0.000 0.998 268 N HN 0.361 nan 8.380 nan 0.000 0.424 269 D N -0.338 120.073 120.400 0.018 0.000 2.384 269 D HA -0.125 4.512 4.640 -0.005 0.000 0.222 269 D C 0.343 176.650 176.300 0.013 0.000 0.976 269 D CA 0.914 54.918 54.000 0.007 0.000 0.915 269 D CB -0.517 40.288 40.800 0.007 0.000 0.896 269 D HN 0.479 nan 8.370 nan 0.000 0.523 270 E N -0.509 119.704 120.200 0.022 0.000 2.496 270 E HA 0.178 4.525 4.350 -0.005 0.000 0.200 270 E C -0.142 176.472 176.600 0.023 0.000 1.016 270 E CA -0.445 55.968 56.400 0.021 0.000 0.962 270 E CB 0.466 30.181 29.700 0.024 0.000 1.071 270 E HN 0.142 nan 8.360 nan 0.000 0.457 271 R N 1.746 122.260 120.500 0.023 0.000 2.267 271 R HA 0.199 4.536 4.340 -0.005 0.000 0.319 271 R C -0.221 176.089 176.300 0.016 0.000 1.067 271 R CA 0.189 56.304 56.100 0.024 0.000 0.936 271 R CB 0.671 30.988 30.300 0.029 0.000 1.006 271 R HN -0.094 nan 8.270 nan 0.000 0.452 272 K N 2.704 123.114 120.400 0.016 0.000 2.185 272 K HA 0.088 4.405 4.320 -0.005 0.000 0.269 272 K C -0.253 176.353 176.600 0.009 0.000 0.987 272 K CA -0.799 55.494 56.287 0.011 0.000 0.865 272 K CB 1.139 33.645 32.500 0.011 0.000 1.090 272 K HN 0.547 nan 8.250 nan 0.000 0.450 273 D N 0.762 121.165 120.400 0.004 0.000 2.372 273 D HA -0.103 4.534 4.640 -0.005 0.000 0.243 273 D C 1.004 177.305 176.300 0.002 0.000 1.297 273 D CA -0.274 53.727 54.000 0.001 0.000 0.958 273 D CB 0.346 41.143 40.800 -0.005 0.000 1.114 273 D HN 0.392 nan 8.370 nan 0.000 0.496 274 S N -0.812 114.888 115.700 -0.000 0.000 2.420 274 S HA -0.276 4.191 4.470 -0.005 0.000 0.237 274 S C 1.347 175.947 174.600 -0.000 0.000 1.023 274 S CA 1.141 59.342 58.200 0.000 0.000 0.991 274 S CB -0.822 62.378 63.200 -0.001 0.000 0.792 274 S HN 0.534 nan 8.310 nan 0.000 0.488 275 N N 1.512 120.211 118.700 -0.002 0.000 2.092 275 N HA 0.120 4.857 4.740 -0.005 0.000 0.189 275 N C 1.436 176.946 175.510 0.000 0.000 1.040 275 N CA 1.247 54.296 53.050 -0.002 0.000 0.845 275 N CB -0.225 38.259 38.487 -0.004 0.000 1.017 275 N HN 0.655 nan 8.380 nan 0.000 0.426 276 G N -0.123 108.678 108.800 0.001 0.000 3.288 276 G HA2 -0.105 3.851 3.960 -0.005 0.000 0.219 276 G HA3 -0.105 3.851 3.960 -0.005 0.000 0.219 276 G C -0.395 174.507 174.900 0.003 0.000 0.944 276 G CA -0.583 44.519 45.100 0.003 0.000 0.854 276 G HN 0.128 nan 8.290 nan 0.000 0.632 277 N N 0.605 119.306 118.700 0.002 0.000 2.463 277 N HA 0.455 5.192 4.740 -0.005 0.000 0.270 277 N C 0.233 175.745 175.510 0.003 0.000 1.205 277 N CA -0.269 52.782 53.050 0.002 0.000 0.974 277 N CB 1.246 39.733 38.487 -0.001 0.000 1.197 277 N HN 0.129 nan 8.380 nan 0.000 0.504 278 L N 1.409 122.635 121.223 0.005 0.000 2.410 278 L HA 0.058 4.395 4.340 -0.005 0.000 0.273 278 L C 1.649 178.521 176.870 0.003 0.000 1.152 278 L CA -0.306 54.537 54.840 0.006 0.000 0.855 278 L CB 0.623 42.687 42.059 0.007 0.000 1.129 278 L HN 0.663 nan 8.230 nan 0.000 0.463 279 A N 3.512 126.333 122.820 0.002 0.000 1.969 279 A HA -0.092 4.225 4.320 -0.005 0.000 0.218 279 A C 2.044 179.629 177.584 0.002 0.000 1.169 279 A CA 1.412 53.447 52.037 -0.002 0.000 0.635 279 A CB 0.000 18.997 19.000 -0.005 0.000 0.810 279 A HN 0.794 nan 8.150 nan 0.000 0.445 280 K N -4.632 115.770 120.400 0.003 0.000 2.757 280 K HA 0.280 4.597 4.320 -0.005 0.000 0.201 280 K C 1.426 178.033 176.600 0.012 0.000 1.495 280 K CA 1.086 57.380 56.287 0.012 0.000 1.090 280 K CB 0.308 32.806 32.500 -0.002 0.000 1.796 280 K HN 0.641 nan 8.250 nan 0.000 0.523 281 G N 2.256 111.058 108.800 0.005 0.000 2.640 281 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.226 281 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.226 281 G C 0.351 175.253 174.900 0.004 0.000 1.222 281 G CA 0.945 46.049 45.100 0.007 0.000 0.729 281 G HN 0.470 nan 8.290 nan 0.000 0.516 282 D N 1.861 122.262 120.400 0.003 0.000 2.388 282 D HA 0.601 5.237 4.640 -0.005 0.000 0.221 282 D C 1.056 177.343 176.300 -0.020 0.000 1.133 282 D CA 0.821 54.819 54.000 -0.004 0.000 0.831 282 D CB -0.305 40.495 40.800 0.000 0.000 0.962 282 D HN 1.060 nan 8.370 nan 0.000 0.502 283 A N 0.466 123.270 122.820 -0.026 0.000 2.462 283 A HA 0.546 4.863 4.320 -0.005 0.000 0.243 283 A C 0.707 178.262 177.584 -0.049 0.000 1.076 283 A CA -0.066 51.938 52.037 -0.055 0.000 0.773 283 A CB 0.304 19.259 19.000 -0.074 0.000 1.010 283 A HN 0.405 nan 8.150 nan 0.000 0.493 284 A N 1.743 124.522 122.820 -0.068 0.000 2.386 284 A HA 0.447 4.764 4.320 -0.005 0.000 0.248 284 A C 0.686 178.268 177.584 -0.004 0.000 1.082 284 A CA -0.403 51.609 52.037 -0.040 0.000 0.789 284 A CB 0.092 19.054 19.000 -0.063 0.000 1.025 284 A HN 0.829 nan 8.150 nan 0.000 0.490 285 N N -0.787 117.930 118.700 0.029 0.000 2.227 285 N HA 0.098 4.835 4.740 -0.005 0.000 0.196 285 N C 0.161 175.720 175.510 0.081 0.000 1.142 285 N CA 1.090 54.179 53.050 0.064 0.000 0.887 285 N CB 0.709 39.230 38.487 0.057 0.000 1.022 285 N HN 0.885 nan 8.380 nan 0.000 0.500 286 T N -2.953 111.641 114.554 0.066 0.000 2.778 286 T HA 0.845 5.192 4.350 -0.005 0.000 0.293 286 T C -0.117 174.621 174.700 0.063 0.000 1.144 286 T CA -0.787 61.357 62.100 0.074 0.000 1.010 286 T CB 2.498 71.408 68.868 0.071 0.000 1.325 286 T HN 0.044 nan 8.240 nan 0.000 0.515 287 G N -0.762 108.081 108.800 0.072 0.000 2.489 287 G HA2 0.561 4.517 3.960 -0.005 0.000 0.291 287 G HA3 0.561 4.517 3.960 -0.005 0.000 0.291 287 G C -2.131 172.816 174.900 0.077 0.000 1.487 287 G CA -0.507 44.630 45.100 0.063 0.000 0.795 287 G HN 0.987 nan 8.290 nan 0.000 0.513 288 V N 1.027 120.986 119.914 0.075 0.000 2.841 288 V HA 0.729 4.846 4.120 -0.005 0.000 0.310 288 V C -1.014 175.116 176.094 0.061 0.000 1.090 288 V CA -0.769 61.584 62.300 0.088 0.000 0.930 288 V CB 2.144 34.031 31.823 0.107 0.000 1.014 288 V HN 0.998 nan 8.190 nan 0.000 0.425 289 H N 2.281 121.335 119.070 -0.027 0.000 2.894 289 H HA 0.851 5.404 4.556 -0.005 0.000 0.367 289 H C -1.082 174.238 175.328 -0.013 0.000 1.144 289 H CA 0.029 56.031 56.048 -0.076 0.000 1.180 289 H CB 2.310 32.025 29.762 -0.078 0.000 1.758 289 H HN 0.894 nan 8.280 nan 0.000 0.541 290 A N 4.632 127.329 122.820 -0.205 0.000 2.539 290 A HA 0.598 4.915 4.320 -0.005 0.000 0.296 290 A C -1.964 175.575 177.584 -0.076 0.000 1.073 290 A CA -0.708 51.323 52.037 -0.010 0.000 0.700 290 A CB 2.132 21.152 19.000 0.034 0.000 1.296 290 A HN 0.451 nan 8.150 nan 0.000 0.405 291 L N 1.824 123.081 121.223 0.056 0.000 2.493 291 L HA 0.659 4.996 4.340 -0.005 0.000 0.265 291 L C -2.066 174.859 176.870 0.092 0.000 0.954 291 L CA -0.414 54.476 54.840 0.084 0.000 0.844 291 L CB 1.465 43.621 42.059 0.163 0.000 1.302 291 L HN 0.803 nan 8.230 nan 0.000 0.405 292 L N 4.401 125.687 121.223 0.105 0.000 2.342 292 L HA 0.728 5.065 4.340 -0.005 0.000 0.276 292 L C -0.052 176.887 176.870 0.115 0.000 0.997 292 L CA -0.331 54.568 54.840 0.098 0.000 0.838 292 L CB 1.749 43.867 42.059 0.098 0.000 1.224 292 L HN 0.859 nan 8.230 nan 0.000 0.416 293 G N 4.348 113.217 108.800 0.115 0.000 2.519 293 G HA2 0.640 4.597 3.960 -0.005 0.000 0.307 293 G HA3 0.640 4.597 3.960 -0.005 0.000 0.307 293 G C -1.718 173.195 174.900 0.022 0.000 1.266 293 G CA -0.466 44.684 45.100 0.082 0.000 0.970 293 G HN 0.432 nan 8.290 nan 0.000 0.481 294 L N 1.724 122.878 121.223 -0.114 0.000 2.372 294 L HA 0.375 4.712 4.340 -0.005 0.000 0.273 294 L C -0.914 175.801 176.870 -0.257 0.000 0.989 294 L CA -0.857 53.934 54.840 -0.083 0.000 0.841 294 L CB 1.351 43.390 42.059 -0.034 0.000 1.225 294 L HN 0.619 nan 8.230 nan 0.000 0.414 295 H N 2.901 121.935 119.070 -0.060 0.000 2.724 295 H HA 0.337 4.890 4.556 -0.005 0.000 0.278 295 H C -0.468 174.808 175.328 -0.087 0.000 1.159 295 H CA -0.577 55.404 56.048 -0.112 0.000 1.254 295 H CB 0.310 29.997 29.762 -0.126 0.000 1.412 295 H HN 0.414 nan 8.280 nan 0.000 0.488 296 N N 1.472 120.139 118.700 -0.055 0.000 2.509 296 N HA 0.040 4.777 4.740 -0.005 0.000 0.287 296 N C 0.261 175.754 175.510 -0.029 0.000 1.121 296 N CA -0.411 52.611 53.050 -0.046 0.000 0.977 296 N CB 1.463 39.894 38.487 -0.094 0.000 1.167 296 N HN 0.573 nan 8.380 nan 0.000 0.476 297 D N -0.718 119.685 120.400 0.004 0.000 2.342 297 D HA 0.082 4.719 4.640 -0.005 0.000 0.221 297 D C -0.222 176.106 176.300 0.046 0.000 1.101 297 D CA 0.166 54.182 54.000 0.027 0.000 0.837 297 D CB 0.228 41.046 40.800 0.030 0.000 0.938 297 D HN 0.502 nan 8.370 nan 0.000 0.508 298 S N -1.301 114.420 115.700 0.034 0.000 2.697 298 S HA 0.390 4.857 4.470 -0.005 0.000 0.289 298 S C -0.537 174.109 174.600 0.076 0.000 1.149 298 S CA -0.966 57.284 58.200 0.083 0.000 0.850 298 S CB 0.835 64.085 63.200 0.084 0.000 1.151 298 S HN -0.025 nan 8.310 nan 0.000 0.491 299 F N 2.718 122.671 119.950 0.004 0.000 2.600 299 F HA 0.356 4.880 4.527 -0.005 0.000 0.345 299 F C -0.384 175.470 175.800 0.091 0.000 1.271 299 F CA -0.688 57.308 58.000 -0.007 0.000 1.138 299 F CB -1.515 37.543 39.000 0.095 0.000 1.449 299 F HN 0.665 nan 8.300 nan 0.000 0.645 300 Y N 2.304 122.429 120.300 -0.290 0.000 3.825 300 Y HA -0.244 4.303 4.550 -0.005 0.000 0.221 300 Y C 1.561 177.392 175.900 -0.115 0.000 1.195 300 Y CA 0.662 58.596 58.100 -0.278 0.000 1.699 300 Y CB -1.565 36.607 38.460 -0.480 0.000 1.531 300 Y HN 0.879 nan 8.280 nan 0.000 0.640 301 G N -0.533 108.304 108.800 0.062 0.000 2.168 301 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.257 301 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.257 301 G C 0.192 175.149 174.900 0.095 0.000 0.997 301 G CA 0.638 45.781 45.100 0.072 0.000 0.708 301 G HN 0.979 nan 8.290 nan 0.000 0.520 302 L N -2.852 118.458 121.223 0.145 0.000 3.521 302 L HA 0.708 5.045 4.340 -0.005 0.000 0.323 302 L C 0.161 177.149 176.870 0.196 0.000 1.268 302 L CA -0.137 54.792 54.840 0.149 0.000 1.064 302 L CB -0.286 41.851 42.059 0.130 0.000 1.455 302 L HN 0.414 nan 8.230 nan 0.000 0.622 303 R N -0.791 119.851 120.500 0.237 0.000 2.765 303 R HA 0.340 4.677 4.340 -0.005 0.000 0.277 303 R C -1.604 174.824 176.300 0.213 0.000 1.028 303 R CA -0.617 55.615 56.100 0.220 0.000 0.860 303 R CB 1.072 31.537 30.300 0.274 0.000 1.270 303 R HN -0.019 nan 8.270 nan 0.000 0.484 304 D N 0.484 120.968 120.400 0.140 0.000 2.389 304 D HA 0.489 5.126 4.640 -0.005 0.000 0.247 304 D C 0.535 176.925 176.300 0.151 0.000 1.128 304 D CA 1.707 55.782 54.000 0.125 0.000 0.884 304 D CB 1.600 42.451 40.800 0.085 0.000 1.194 304 D HN 0.759 nan 8.370 nan 0.000 0.441 305 G N 0.451 109.353 108.800 0.170 0.000 2.470 305 G HA2 0.359 4.316 3.960 -0.005 0.000 0.145 305 G HA3 0.359 4.316 3.960 -0.005 0.000 0.145 305 G C -1.183 173.833 174.900 0.192 0.000 1.223 305 G CA 0.080 45.304 45.100 0.206 0.000 1.058 305 G HN 0.865 nan 8.290 nan 0.000 0.469 306 S N -1.415 114.413 115.700 0.214 0.000 2.615 306 S HA 0.952 5.419 4.470 -0.005 0.000 0.269 306 S C -0.620 173.931 174.600 -0.082 0.000 1.161 306 S CA 0.537 58.787 58.200 0.084 0.000 0.817 306 S CB 1.523 64.809 63.200 0.144 0.000 1.131 306 S HN 2.562 nan 8.310 nan 0.000 0.467 307 S N -0.275 115.240 115.700 -0.309 0.000 2.597 307 S HA 0.749 5.216 4.470 -0.005 0.000 0.274 307 S C -2.056 172.179 174.600 -0.609 0.000 1.132 307 S CA -1.154 56.627 58.200 -0.699 0.000 0.835 307 S CB 1.259 63.710 63.200 -1.248 0.000 1.092 307 S HN 0.921 nan 8.310 nan 0.000 0.457 308 K N 0.437 120.406 120.400 -0.718 0.000 2.523 308 K HA 0.739 5.056 4.320 -0.005 0.000 0.257 308 K C -1.635 174.844 176.600 -0.201 0.000 0.932 308 K CA -0.707 55.311 56.287 -0.448 0.000 0.812 308 K CB 2.523 34.808 32.500 -0.358 0.000 1.326 308 K HN 0.704 nan 8.250 nan 0.000 0.433 309 T N 1.067 115.562 114.554 -0.097 0.000 2.928 309 T HA 0.656 5.003 4.350 -0.005 0.000 0.296 309 T C -1.405 173.338 174.700 0.071 0.000 1.000 309 T CA -0.705 61.429 62.100 0.056 0.000 0.989 309 T CB 1.634 70.555 68.868 0.088 0.000 1.005 309 T HN 0.666 nan 8.240 nan 0.000 0.442 310 A N 2.715 125.624 122.820 0.147 0.000 2.435 310 A HA 0.905 5.222 4.320 -0.005 0.000 0.304 310 A C -1.653 176.019 177.584 0.147 0.000 1.064 310 A CA -0.716 51.422 52.037 0.168 0.000 0.727 310 A CB 1.481 20.634 19.000 0.255 0.000 1.284 310 A HN 0.684 nan 8.150 nan 0.000 0.415 311 L N 2.117 123.427 121.223 0.145 0.000 2.372 311 L HA 0.754 5.091 4.340 -0.005 0.000 0.274 311 L C -1.602 175.347 176.870 0.133 0.000 0.988 311 L CA -0.284 54.658 54.840 0.169 0.000 0.833 311 L CB 1.165 43.345 42.059 0.201 0.000 1.236 311 L HN 0.588 nan 8.230 nan 0.000 0.410 312 L N 5.621 126.896 121.223 0.088 0.000 2.334 312 L HA 0.638 4.974 4.340 -0.005 0.000 0.273 312 L C -1.185 175.546 176.870 -0.232 0.000 1.013 312 L CA -0.527 54.266 54.840 -0.079 0.000 0.816 312 L CB 1.761 43.766 42.059 -0.090 0.000 1.278 312 L HN 0.586 nan 8.230 nan 0.000 0.431 313 Y N 0.404 120.337 120.300 -0.611 0.000 2.513 313 Y HA 0.794 5.341 4.550 -0.005 0.000 0.340 313 Y C -0.503 174.976 175.900 -0.701 0.000 1.055 313 Y CA -0.785 56.788 58.100 -0.878 0.000 1.020 313 Y CB 2.307 40.025 38.460 -1.237 0.000 1.301 313 Y HN 0.621 nan 8.280 nan 0.000 0.453 314 G N 3.969 111.737 108.800 -1.719 0.000 2.720 314 G HA2 0.426 4.383 3.960 -0.005 0.000 0.295 314 G HA3 0.426 4.383 3.960 -0.005 0.000 0.295 314 G C -2.615 171.716 174.900 -0.948 0.000 1.437 314 G CA -0.708 43.745 45.100 -1.079 0.000 0.886 314 G HN 0.819 nan 8.290 nan 0.000 0.509 315 H N -0.053 118.681 119.070 -0.559 0.000 2.771 315 H HA 0.551 5.104 4.556 -0.005 0.000 0.361 315 H C 0.760 175.995 175.328 -0.155 0.000 1.108 315 H CA 0.739 56.610 56.048 -0.295 0.000 1.201 315 H CB 1.878 31.576 29.762 -0.107 0.000 1.681 315 H HN 1.622 nan 8.280 nan 0.000 0.534 316 G N 3.234 111.745 108.800 -0.482 0.000 2.531 316 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.274 316 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.274 316 G C 1.076 175.878 174.900 -0.164 0.000 1.159 316 G CA 0.341 45.284 45.100 -0.261 0.000 0.969 316 G HN 0.581 nan 8.290 nan 0.000 0.554 317 L N 1.926 123.110 121.223 -0.065 0.000 2.265 317 L HA 0.093 4.429 4.340 -0.005 0.000 0.215 317 L C 2.943 179.807 176.870 -0.010 0.000 1.117 317 L CA 1.455 56.287 54.840 -0.014 0.000 0.782 317 L CB -0.572 41.536 42.059 0.081 0.000 0.914 317 L HN 0.716 nan 8.230 nan 0.000 0.441 318 G N -1.162 107.621 108.800 -0.029 0.000 2.920 318 G HA2 0.075 4.031 3.960 -0.005 0.000 0.208 318 G HA3 0.075 4.031 3.960 -0.005 0.000 0.208 318 G C 1.526 176.371 174.900 -0.092 0.000 1.159 318 G CA 0.496 45.594 45.100 -0.004 0.000 0.784 318 G HN 0.400 nan 8.290 nan 0.000 0.535 319 A N 0.310 123.023 122.820 -0.179 0.000 2.172 319 A HA 0.153 4.470 4.320 -0.005 0.000 0.216 319 A C 1.278 178.748 177.584 -0.189 0.000 1.154 319 A CA 0.742 52.624 52.037 -0.258 0.000 0.701 319 A CB -0.002 18.811 19.000 -0.312 0.000 0.789 319 A HN 0.287 nan 8.150 nan 0.000 0.465 320 E N 0.564 120.703 120.200 -0.102 0.000 1.993 320 E HA 0.297 4.644 4.350 -0.005 0.000 0.271 320 E C 0.806 177.416 176.600 0.015 0.000 1.008 320 E CA 0.030 56.399 56.400 -0.052 0.000 0.814 320 E CB 0.511 30.198 29.700 -0.022 0.000 1.098 320 E HN 0.267 nan 8.360 nan 0.000 0.407 321 V N 2.377 122.301 119.914 0.015 0.000 3.141 321 V HA -0.005 4.112 4.120 -0.005 0.000 0.265 321 V C 1.742 177.948 176.094 0.188 0.000 1.126 321 V CA 1.599 63.985 62.300 0.144 0.000 1.141 321 V CB -0.403 31.390 31.823 -0.049 0.000 0.743 321 V HN 0.483 nan 8.190 nan 0.000 0.492 322 K N 1.501 121.941 120.400 0.065 0.000 2.118 322 K HA 0.293 4.610 4.320 -0.005 0.000 0.214 322 K C 1.502 178.107 176.600 0.008 0.000 1.023 322 K CA 0.736 57.039 56.287 0.026 0.000 0.948 322 K CB -0.427 32.078 32.500 0.008 0.000 0.851 322 K HN 0.493 nan 8.250 nan 0.000 0.455 323 G N 2.667 111.476 108.800 0.015 0.000 2.821 323 G HA2 0.206 4.163 3.960 -0.005 0.000 0.289 323 G HA3 0.206 4.163 3.960 -0.005 0.000 0.289 323 G C -0.140 174.743 174.900 -0.029 0.000 0.771 323 G CA -0.335 44.798 45.100 0.055 0.000 1.908 323 G HN 0.293 nan 8.290 nan 0.000 0.539 324 I N 1.276 121.763 120.570 -0.139 0.000 2.828 324 I HA 0.016 4.183 4.170 -0.005 0.000 0.292 324 I C 1.592 177.631 176.117 -0.130 0.000 1.206 324 I CA 1.400 62.574 61.300 -0.210 0.000 1.420 324 I CB 0.404 38.168 38.000 -0.393 0.000 1.368 324 I HN 0.634 nan 8.210 nan 0.000 0.556 325 G N 4.316 113.093 108.800 -0.039 0.000 2.153 325 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.252 325 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.252 325 G C 0.819 175.778 174.900 0.099 0.000 0.994 325 G CA 0.643 45.760 45.100 0.029 0.000 0.698 325 G HN 0.817 nan 8.290 nan 0.000 0.521 326 S N -1.580 114.193 115.700 0.123 0.000 2.535 326 S HA 0.315 4.782 4.470 -0.005 0.000 0.214 326 S C 0.358 175.107 174.600 0.249 0.000 0.980 326 S CA 0.676 58.974 58.200 0.164 0.000 0.907 326 S CB 0.702 63.940 63.200 0.063 0.000 0.790 326 S HN 0.325 nan 8.310 nan 0.000 0.510 327 D N 1.139 121.667 120.400 0.213 0.000 2.453 327 D HA 0.480 5.116 4.640 -0.005 0.000 0.238 327 D C 0.706 176.862 176.300 -0.241 0.000 1.088 327 D CA -0.382 53.646 54.000 0.046 0.000 0.854 327 D CB 1.231 42.054 40.800 0.039 0.000 1.076 327 D HN 0.227 nan 8.370 nan 0.000 0.533 328 G N 2.044 110.443 108.800 -0.668 0.000 2.985 328 G HA2 0.163 4.119 3.960 -0.005 0.000 0.209 328 G HA3 0.163 4.119 3.960 -0.005 0.000 0.209 328 G C 0.989 175.557 174.900 -0.554 0.000 1.165 328 G CA 0.401 44.682 45.100 -1.365 0.000 0.776 328 G HN 0.502 nan 8.290 nan 0.000 0.541 329 A N 0.048 122.732 122.820 -0.227 0.000 2.308 329 A HA 0.517 4.834 4.320 -0.005 0.000 0.217 329 A C 0.925 178.527 177.584 0.030 0.000 1.216 329 A CA -0.372 51.640 52.037 -0.042 0.000 0.864 329 A CB -0.038 18.990 19.000 0.045 0.000 0.902 329 A HN 0.282 nan 8.150 nan 0.000 0.499 330 L N 1.240 122.418 121.223 -0.075 0.000 2.490 330 L HA 0.126 4.463 4.340 -0.005 0.000 0.274 330 L C 0.711 177.485 176.870 -0.160 0.000 1.201 330 L CA -0.099 54.636 54.840 -0.176 0.000 0.869 330 L CB 0.364 42.295 42.059 -0.213 0.000 1.123 330 L HN 0.335 nan 8.230 nan 0.000 0.484 331 R N 3.524 123.913 120.500 -0.185 0.000 2.560 331 R HA 0.154 4.491 4.340 -0.005 0.000 0.270 331 R C -1.537 174.665 176.300 -0.164 0.000 1.074 331 R CA -1.524 54.492 56.100 -0.140 0.000 1.140 331 R CB 0.332 30.557 30.300 -0.124 0.000 1.073 331 R HN 0.345 nan 8.270 nan 0.000 0.527 332 P HA -0.141 nan 4.420 nan 0.000 0.216 332 P C 0.804 177.984 177.300 -0.200 0.000 1.150 332 P CA 1.293 64.331 63.100 -0.104 0.000 0.843 332 P CB 0.183 31.866 31.700 -0.028 0.000 0.787 333 G N -1.278 107.417 108.800 -0.174 0.000 3.233 333 G HA2 0.286 4.243 3.960 -0.005 0.000 0.227 333 G HA3 0.286 4.243 3.960 -0.005 0.000 0.227 333 G C 0.359 175.056 174.900 -0.338 0.000 1.175 333 G CA 0.070 45.053 45.100 -0.194 0.000 0.781 333 G HN 0.364 nan 8.290 nan 0.000 0.542 334 A N 0.419 122.989 122.820 -0.416 0.000 2.520 334 A HA 0.447 4.764 4.320 -0.005 0.000 0.245 334 A C -0.436 176.889 177.584 -0.432 0.000 1.072 334 A CA 0.175 51.994 52.037 -0.364 0.000 0.761 334 A CB 0.268 19.050 19.000 -0.362 0.000 1.004 334 A HN 0.288 nan 8.150 nan 0.000 0.499 335 D N 0.596 120.867 120.400 -0.216 0.000 2.855 335 D HA 0.564 5.201 4.640 -0.005 0.000 0.241 335 D C -0.848 175.387 176.300 -0.109 0.000 1.277 335 D CA -0.003 53.943 54.000 -0.090 0.000 0.918 335 D CB 1.380 42.289 40.800 0.182 0.000 1.462 335 D HN 0.441 nan 8.370 nan 0.000 0.559 336 T N 2.634 117.006 114.554 -0.304 0.000 2.900 336 T HA 0.552 4.899 4.350 -0.005 0.000 0.295 336 T C -1.282 173.182 174.700 -0.393 0.000 1.044 336 T CA -0.553 61.400 62.100 -0.246 0.000 0.995 336 T CB 0.995 69.712 68.868 -0.252 0.000 1.072 336 T HN 0.269 nan 8.240 nan 0.000 0.473 337 W N 1.617 122.890 121.300 -0.045 0.000 2.839 337 W HA 0.699 5.355 4.660 -0.005 0.000 0.334 337 W C 0.006 176.477 176.519 -0.080 0.000 1.064 337 W CA -0.827 56.521 57.345 0.005 0.000 1.236 337 W CB 1.632 31.112 29.460 0.034 0.000 1.405 337 W HN 0.385 nan 8.180 nan 0.000 0.478 338 R N 3.986 124.579 120.500 0.156 0.000 2.651 338 R HA 0.667 5.003 4.340 -0.005 0.000 0.278 338 R C -1.853 174.513 176.300 0.110 0.000 1.010 338 R CA -0.814 55.318 56.100 0.054 0.000 0.896 338 R CB 2.083 32.378 30.300 -0.008 0.000 1.211 338 R HN 0.743 nan 8.270 nan 0.000 0.456 339 I N 3.006 123.627 120.570 0.086 0.000 2.436 339 I HA 0.615 4.781 4.170 -0.005 0.000 0.289 339 I C -1.301 174.894 176.117 0.129 0.000 1.010 339 I CA -0.510 60.859 61.300 0.114 0.000 1.098 339 I CB 1.734 39.794 38.000 0.100 0.000 1.266 339 I HN 0.810 nan 8.210 nan 0.000 0.434 340 A N 5.142 128.053 122.820 0.151 0.000 2.343 340 A HA 0.807 5.124 4.320 -0.005 0.000 0.316 340 A C -0.917 176.805 177.584 0.230 0.000 1.104 340 A CA -0.451 51.700 52.037 0.189 0.000 0.768 340 A CB 1.714 20.811 19.000 0.163 0.000 1.213 340 A HN 0.600 nan 8.150 nan 0.000 0.456 341 S N 0.924 116.796 115.700 0.286 0.000 2.563 341 S HA 0.678 5.145 4.470 -0.005 0.000 0.279 341 S C -1.477 173.383 174.600 0.432 0.000 1.155 341 S CA -0.432 57.957 58.200 0.314 0.000 0.928 341 S CB 0.764 64.127 63.200 0.272 0.000 1.107 341 S HN 1.623 nan 8.310 nan 0.000 0.462 342 Y N 0.972 121.444 120.300 0.288 0.000 2.625 342 Y HA 0.903 5.450 4.550 -0.005 0.000 0.338 342 Y C -0.363 175.621 175.900 0.141 0.000 1.123 342 Y CA -0.612 57.664 58.100 0.294 0.000 1.046 342 Y CB 0.909 39.586 38.460 0.362 0.000 1.299 342 Y HN 0.825 nan 8.280 nan 0.000 0.464 343 G N 0.328 109.291 108.800 0.272 0.000 2.690 343 G HA2 0.549 4.506 3.960 -0.005 0.000 0.293 343 G HA3 0.549 4.506 3.960 -0.005 0.000 0.293 343 G C -1.875 173.338 174.900 0.522 0.000 1.399 343 G CA -1.053 44.124 45.100 0.129 0.000 0.890 343 G HN 0.691 nan 8.290 nan 0.000 0.485 344 T N 0.142 115.010 114.554 0.523 0.000 2.861 344 T HA 0.776 5.123 4.350 -0.005 0.000 0.287 344 T C -0.822 174.010 174.700 0.219 0.000 1.003 344 T CA -0.315 62.007 62.100 0.369 0.000 0.977 344 T CB 1.814 70.987 68.868 0.509 0.000 0.996 344 T HN 0.781 nan 8.240 nan 0.000 0.448 345 T N 4.441 118.987 114.554 -0.014 0.000 3.047 345 T HA 0.539 4.886 4.350 -0.005 0.000 0.340 345 T C -3.133 171.528 174.700 -0.065 0.000 1.421 345 T CA -1.271 60.723 62.100 -0.176 0.000 1.090 345 T CB 1.884 70.293 68.868 -0.764 0.000 1.292 345 T HN 0.289 nan 8.240 nan 0.000 0.480 346 P HA 0.342 nan 4.420 nan 0.000 0.293 346 P C 0.299 177.604 177.300 0.008 0.000 1.300 346 P CA -0.541 62.571 63.100 0.021 0.000 0.792 346 P CB 1.336 33.053 31.700 0.029 0.000 0.925 347 L N 2.082 123.336 121.223 0.051 0.000 2.341 347 L HA 0.075 4.411 4.340 -0.005 0.000 0.214 347 L C 1.292 178.196 176.870 0.057 0.000 1.115 347 L CA 1.395 56.255 54.840 0.034 0.000 0.820 347 L CB -0.712 41.370 42.059 0.037 0.000 0.944 347 L HN 0.622 nan 8.230 nan 0.000 0.452 348 S N -2.757 113.002 115.700 0.100 0.000 2.671 348 S HA 0.144 4.611 4.470 -0.005 0.000 0.270 348 S C 0.251 174.900 174.600 0.083 0.000 1.166 348 S CA -0.271 57.985 58.200 0.094 0.000 0.868 348 S CB 0.474 63.750 63.200 0.127 0.000 1.190 348 S HN 0.104 nan 8.310 nan 0.000 0.494 349 E N 0.973 121.212 120.200 0.065 0.000 2.512 349 E HA 0.003 4.350 4.350 -0.005 0.000 0.195 349 E C 0.454 177.064 176.600 0.016 0.000 1.083 349 E CA 1.145 57.567 56.400 0.035 0.000 0.873 349 E CB -0.984 28.733 29.700 0.028 0.000 0.897 349 E HN 0.807 nan 8.360 nan 0.000 0.514 350 N N -1.765 116.960 118.700 0.041 0.000 2.218 350 N HA 0.070 4.806 4.740 -0.005 0.000 0.224 350 N C -0.313 175.113 175.510 -0.140 0.000 1.248 350 N CA -0.556 52.464 53.050 -0.050 0.000 0.875 350 N CB -0.020 38.444 38.487 -0.037 0.000 1.165 350 N HN -0.038 nan 8.380 nan 0.000 0.485 351 W N 1.685 122.966 121.300 -0.033 0.000 2.475 351 W HA 0.662 5.319 4.660 -0.005 0.000 0.317 351 W C -0.694 175.798 176.519 -0.045 0.000 1.046 351 W CA -0.403 56.925 57.345 -0.029 0.000 1.215 351 W CB 2.030 31.481 29.460 -0.015 0.000 1.335 351 W HN -0.180 nan 8.180 nan 0.000 0.471 352 S N 2.021 117.841 115.700 0.199 0.000 2.526 352 S HA 0.670 5.137 4.470 -0.005 0.000 0.293 352 S C -1.372 173.430 174.600 0.337 0.000 1.092 352 S CA -0.756 57.520 58.200 0.128 0.000 0.980 352 S CB 2.017 65.092 63.200 -0.209 0.000 1.048 352 S HN 0.275 nan 8.310 nan 0.000 0.483 353 V N 2.078 122.174 119.914 0.304 0.000 2.735 353 V HA 0.894 5.010 4.120 -0.005 0.000 0.310 353 V C -1.159 174.935 176.094 0.000 0.000 1.061 353 V CA -0.567 61.855 62.300 0.203 0.000 0.913 353 V CB 1.715 33.580 31.823 0.070 0.000 1.005 353 V HN 1.037 nan 8.190 nan 0.000 0.428 354 A N 8.457 131.062 122.820 -0.358 0.000 2.646 354 A HA 0.797 5.114 4.320 -0.005 0.000 0.312 354 A C -2.919 174.350 177.584 -0.525 0.000 1.245 354 A CA -1.378 50.212 52.037 -0.745 0.000 0.755 354 A CB 1.040 18.757 19.000 -2.137 0.000 1.132 354 A HN 0.632 nan 8.150 nan 0.000 0.458 355 P HA 0.613 nan 4.420 nan 0.000 0.279 355 P C -0.388 176.905 177.300 -0.011 0.000 1.252 355 P CA -0.121 62.932 63.100 -0.078 0.000 0.811 355 P CB 1.972 33.808 31.700 0.226 0.000 1.035 356 A N 2.418 125.154 122.820 -0.140 0.000 2.572 356 A HA 0.799 5.115 4.320 -0.005 0.000 0.295 356 A C -0.870 176.763 177.584 0.083 0.000 1.072 356 A CA -0.749 51.345 52.037 0.094 0.000 0.691 356 A CB 1.588 20.680 19.000 0.154 0.000 1.291 356 A HN 0.700 nan 8.150 nan 0.000 0.404 357 M N 1.618 121.355 119.600 0.228 0.000 2.421 357 M HA 0.820 5.297 4.480 -0.005 0.000 0.287 357 M C -2.413 174.033 176.300 0.242 0.000 1.183 357 M CA -0.476 54.981 55.300 0.262 0.000 0.916 357 M CB 1.948 34.739 32.600 0.319 0.000 1.701 357 M HN 0.621 nan 8.290 nan 0.000 0.470 358 L N 3.477 124.855 121.223 0.257 0.000 2.470 358 L HA 0.985 5.322 4.340 -0.005 0.000 0.268 358 L C -1.645 175.431 176.870 0.343 0.000 0.964 358 L CA -0.430 54.584 54.840 0.289 0.000 0.839 358 L CB 2.124 44.373 42.059 0.317 0.000 1.276 358 L HN 1.096 nan 8.230 nan 0.000 0.403 359 A N 4.404 127.310 122.820 0.143 0.000 2.486 359 A HA 0.752 5.069 4.320 -0.005 0.000 0.300 359 A C -1.519 175.828 177.584 -0.395 0.000 1.048 359 A CA -0.448 51.541 52.037 -0.079 0.000 0.696 359 A CB 2.424 21.433 19.000 0.016 0.000 1.278 359 A HN 0.664 nan 8.150 nan 0.000 0.405 360 Q N 0.724 119.999 119.800 -0.876 0.000 2.418 360 Q HA 0.647 4.984 4.340 -0.005 0.000 0.282 360 Q C -1.402 174.262 176.000 -0.560 0.000 1.044 360 Q CA -0.722 54.627 55.803 -0.758 0.000 0.813 360 Q CB 2.165 30.264 28.738 -1.066 0.000 1.428 360 Q HN 0.806 nan 8.270 nan 0.000 0.402 361 R N 1.816 122.177 120.500 -0.232 0.000 2.502 361 R HA 0.486 4.823 4.340 -0.005 0.000 0.298 361 R C -1.893 174.402 176.300 -0.009 0.000 1.018 361 R CA -0.138 55.908 56.100 -0.089 0.000 0.899 361 R CB 1.951 32.253 30.300 0.005 0.000 1.181 361 R HN 0.521 nan 8.270 nan 0.000 0.444 362 S N 3.451 119.156 115.700 0.008 0.000 2.561 362 S HA 0.544 5.011 4.470 -0.005 0.000 0.303 362 S C -1.226 173.418 174.600 0.074 0.000 1.110 362 S CA -0.733 57.483 58.200 0.028 0.000 1.034 362 S CB 0.896 64.098 63.200 0.003 0.000 1.010 362 S HN 0.450 nan 8.310 nan 0.000 0.482 363 K N 2.312 122.731 120.400 0.032 0.000 2.318 363 K HA 0.322 4.639 4.320 -0.005 0.000 0.249 363 K C -0.673 175.912 176.600 -0.026 0.000 0.942 363 K CA -0.615 55.685 56.287 0.023 0.000 0.808 363 K CB 1.334 33.860 32.500 0.044 0.000 1.189 363 K HN 0.744 nan 8.250 nan 0.000 0.428 364 D N 0.977 121.361 120.400 -0.027 0.000 2.737 364 D HA -0.240 4.396 4.640 -0.005 0.000 0.233 364 D C 1.038 177.256 176.300 -0.137 0.000 1.155 364 D CA 0.857 54.822 54.000 -0.059 0.000 0.667 364 D CB -0.456 40.316 40.800 -0.047 0.000 1.060 364 D HN 0.592 nan 8.370 nan 0.000 0.427 365 R N -0.667 119.732 120.500 -0.168 0.000 2.070 365 R HA -0.157 4.180 4.340 -0.005 0.000 0.227 365 R C 1.585 177.546 176.300 -0.566 0.000 1.147 365 R CA 1.656 57.503 56.100 -0.422 0.000 0.924 365 R CB -0.017 29.980 30.300 -0.505 0.000 0.827 365 R HN 0.274 nan 8.270 nan 0.000 0.431 366 Y N -1.687 118.483 120.300 -0.217 0.000 2.558 366 Y HA 0.464 5.011 4.550 -0.005 0.000 0.273 366 Y C 0.301 176.002 175.900 -0.332 0.000 1.100 366 Y CA 0.067 57.879 58.100 -0.479 0.000 1.276 366 Y CB 0.601 38.340 38.460 -1.201 0.000 1.196 366 Y HN 0.144 nan 8.280 nan 0.000 0.527 367 A N -0.206 122.590 122.820 -0.039 0.000 2.386 367 A HA 0.437 4.754 4.320 -0.005 0.000 0.311 367 A C -1.292 176.294 177.584 0.003 0.000 1.068 367 A CA -0.680 51.367 52.037 0.017 0.000 0.743 367 A CB 0.633 19.688 19.000 0.092 0.000 1.258 367 A HN 0.021 nan 8.150 nan 0.000 0.429 368 D N 1.184 121.588 120.400 0.006 0.000 2.531 368 D HA 0.349 4.985 4.640 -0.005 0.000 0.239 368 D C 1.474 177.776 176.300 0.003 0.000 1.144 368 D CA 2.267 56.267 54.000 0.001 0.000 0.869 368 D CB 0.399 41.204 40.800 0.008 0.000 1.160 368 D HN 1.442 nan 8.370 nan 0.000 0.484 369 G N 3.364 112.163 108.800 -0.003 0.000 2.179 369 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.260 369 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.260 369 G C 0.247 175.136 174.900 -0.019 0.000 0.977 369 G CA 0.540 45.638 45.100 -0.005 0.000 0.641 369 G HN 0.796 nan 8.290 nan 0.000 0.533 370 D N 0.009 120.395 120.400 -0.025 0.000 2.384 370 D HA 0.629 5.265 4.640 -0.005 0.000 0.244 370 D C 0.255 176.494 176.300 -0.101 0.000 1.251 370 D CA 0.225 54.181 54.000 -0.073 0.000 0.961 370 D CB 1.255 42.031 40.800 -0.041 0.000 1.116 370 D HN 0.862 nan 8.370 nan 0.000 0.484 371 S N -0.470 115.081 115.700 -0.248 0.000 2.563 371 S HA 0.451 4.918 4.470 -0.005 0.000 0.279 371 S C -2.186 172.219 174.600 -0.325 0.000 1.155 371 S CA -0.878 57.225 58.200 -0.162 0.000 0.928 371 S CB -0.001 63.152 63.200 -0.079 0.000 1.107 371 S HN 0.408 nan 8.310 nan 0.000 0.462 372 Y N 2.380 122.700 120.300 0.034 0.000 2.361 372 Y HA 0.618 5.165 4.550 -0.005 0.000 0.337 372 Y C 0.129 176.010 175.900 -0.031 0.000 0.965 372 Y CA -0.505 57.635 58.100 0.067 0.000 1.091 372 Y CB 2.208 40.743 38.460 0.124 0.000 1.182 372 Y HN 0.638 nan 8.280 nan 0.000 0.450 373 Q N 4.953 124.817 119.800 0.106 0.000 2.271 373 Q HA 0.442 4.779 4.340 -0.005 0.000 0.268 373 Q C -1.575 174.460 176.000 0.057 0.000 1.021 373 Q CA -0.815 54.959 55.803 -0.049 0.000 0.802 373 Q CB 2.697 31.448 28.738 0.021 0.000 1.282 373 Q HN 0.803 nan 8.270 nan 0.000 0.431 374 W N 0.553 121.896 121.300 0.071 0.000 3.146 374 W HA 0.863 5.520 4.660 -0.005 0.000 0.319 374 W C -1.953 174.611 176.519 0.074 0.000 1.258 374 W CA -1.174 56.194 57.345 0.038 0.000 1.189 374 W CB 1.018 30.448 29.460 -0.050 0.000 1.412 374 W HN 0.689 nan 8.180 nan 0.000 0.567 375 A N 1.573 124.688 122.820 0.492 0.000 2.408 375 A HA 0.692 5.009 4.320 -0.005 0.000 0.295 375 A C -1.088 176.717 177.584 0.367 0.000 1.040 375 A CA -0.404 51.877 52.037 0.406 0.000 0.707 375 A CB 1.771 20.941 19.000 0.282 0.000 1.235 375 A HN 0.424 nan 8.150 nan 0.000 0.418 376 T N 1.756 116.527 114.554 0.361 0.000 2.859 376 T HA 0.632 4.979 4.350 -0.005 0.000 0.281 376 T C -1.237 173.658 174.700 0.325 0.000 1.005 376 T CA -0.021 62.217 62.100 0.229 0.000 1.025 376 T CB 0.746 69.660 68.868 0.077 0.000 0.977 376 T HN 0.583 nan 8.240 nan 0.000 0.458 377 F N 3.850 123.914 119.950 0.190 0.000 2.553 377 F HA 0.476 5.000 4.527 -0.005 0.000 0.335 377 F C -0.483 175.420 175.800 0.171 0.000 1.148 377 F CA -0.869 57.250 58.000 0.198 0.000 0.963 377 F CB 0.929 40.074 39.000 0.242 0.000 1.217 377 F HN 0.419 nan 8.300 nan 0.000 0.441 378 N N 6.630 125.017 118.700 -0.521 0.000 2.361 378 N HA 0.471 5.208 4.740 -0.005 0.000 0.302 378 N C -2.151 172.963 175.510 -0.661 0.000 1.074 378 N CA -0.444 52.371 53.050 -0.392 0.000 0.850 378 N CB 1.934 40.331 38.487 -0.151 0.000 1.228 378 N HN 0.717 nan 8.380 nan 0.000 0.491 379 L N 3.391 124.394 121.223 -0.367 0.000 2.457 379 L HA 0.401 4.738 4.340 -0.005 0.000 0.266 379 L C -1.069 175.728 176.870 -0.122 0.000 0.979 379 L CA -0.490 54.184 54.840 -0.277 0.000 0.857 379 L CB 1.297 43.299 42.059 -0.095 0.000 1.213 379 L HN 0.640 nan 8.230 nan 0.000 0.418 380 R N 4.290 124.640 120.500 -0.251 0.000 2.294 380 R HA 0.736 5.073 4.340 -0.005 0.000 0.319 380 R C -1.525 174.788 176.300 0.022 0.000 0.984 380 R CA -0.121 55.885 56.100 -0.157 0.000 0.861 380 R CB 1.147 31.154 30.300 -0.489 0.000 1.104 380 R HN 0.664 nan 8.270 nan 0.000 0.451 381 L N 6.270 127.648 121.223 0.258 0.000 2.385 381 L HA 0.592 4.929 4.340 -0.005 0.000 0.273 381 L C -0.728 176.383 176.870 0.401 0.000 0.990 381 L CA -0.838 54.251 54.840 0.414 0.000 0.821 381 L CB 1.851 44.214 42.059 0.508 0.000 1.279 381 L HN 0.584 nan 8.230 nan 0.000 0.412 382 I N 1.727 122.437 120.570 0.233 0.000 2.465 382 I HA 0.457 4.624 4.170 -0.005 0.000 0.291 382 I C -0.662 175.221 176.117 -0.389 0.000 1.014 382 I CA -0.601 60.651 61.300 -0.081 0.000 1.093 382 I CB 1.907 39.766 38.000 -0.235 0.000 1.267 382 I HN 0.596 nan 8.210 nan 0.000 0.431 383 Q N 4.931 124.348 119.800 -0.638 0.000 2.363 383 Q HA 0.642 4.979 4.340 -0.005 0.000 0.265 383 Q C -0.803 174.831 176.000 -0.611 0.000 1.032 383 Q CA -0.667 54.511 55.803 -1.041 0.000 0.746 383 Q CB 1.823 29.681 28.738 -1.468 0.000 1.237 383 Q HN 0.908 nan 8.270 nan 0.000 0.475 384 A N 4.377 126.918 122.820 -0.465 0.000 2.462 384 A HA 0.248 4.564 4.320 -0.005 0.000 0.243 384 A C 0.330 177.766 177.584 -0.245 0.000 1.076 384 A CA 0.133 51.985 52.037 -0.309 0.000 0.773 384 A CB 0.248 19.123 19.000 -0.208 0.000 1.010 384 A HN 0.994 nan 8.150 nan 0.000 0.493 385 I N 0.173 120.640 120.570 -0.172 0.000 4.398 385 I HA 0.114 4.281 4.170 -0.005 0.000 0.310 385 I C 0.200 176.332 176.117 0.025 0.000 1.232 385 I CA 0.124 61.394 61.300 -0.049 0.000 1.312 385 I CB 0.299 38.312 38.000 0.020 0.000 1.347 385 I HN 0.618 nan 8.210 nan 0.000 0.454 386 N N -0.257 118.464 118.700 0.034 0.000 3.102 386 N HA 0.197 4.934 4.740 -0.005 0.000 0.299 386 N C 0.136 175.660 175.510 0.024 0.000 1.482 386 N CA -0.474 52.610 53.050 0.058 0.000 0.785 386 N CB 0.820 39.380 38.487 0.123 0.000 1.680 386 N HN -0.090 nan 8.380 nan 0.000 0.594 387 Q N -0.071 119.750 119.800 0.036 0.000 2.245 387 Q HA 0.106 4.443 4.340 -0.005 0.000 0.201 387 Q C -0.064 175.959 176.000 0.038 0.000 0.955 387 Q CA 1.489 57.306 55.803 0.023 0.000 0.870 387 Q CB 0.058 28.813 28.738 0.028 0.000 0.945 387 Q HN 0.521 nan 8.270 nan 0.000 0.461 388 N N -1.535 117.216 118.700 0.085 0.000 2.210 388 N HA 0.114 4.850 4.740 -0.005 0.000 0.203 388 N C -0.757 174.871 175.510 0.197 0.000 1.175 388 N CA -0.350 52.785 53.050 0.142 0.000 0.894 388 N CB 0.763 39.365 38.487 0.191 0.000 1.041 388 N HN -0.008 nan 8.380 nan 0.000 0.506 389 F N 1.722 121.619 119.950 -0.089 0.000 2.508 389 F HA 0.769 5.293 4.527 -0.005 0.000 0.325 389 F C -0.942 174.701 175.800 -0.262 0.000 1.090 389 F CA -1.217 56.618 58.000 -0.275 0.000 0.945 389 F CB 1.275 40.106 39.000 -0.283 0.000 1.156 389 F HN -0.148 nan 8.300 nan 0.000 0.463 390 A N 5.401 127.574 122.820 -1.079 0.000 2.566 390 A HA 0.794 5.111 4.320 -0.005 0.000 0.292 390 A C -2.133 174.798 177.584 -1.089 0.000 1.112 390 A CA -0.765 50.747 52.037 -0.874 0.000 0.707 390 A CB 1.576 20.277 19.000 -0.499 0.000 1.302 390 A HN 0.726 nan 8.150 nan 0.000 0.409 391 L N 1.380 122.158 121.223 -0.740 0.000 2.316 391 L HA 0.632 4.969 4.340 -0.005 0.000 0.280 391 L C 0.324 176.862 176.870 -0.553 0.000 1.006 391 L CA -0.512 53.926 54.840 -0.670 0.000 0.836 391 L CB 1.484 43.297 42.059 -0.410 0.000 1.221 391 L HN 0.868 nan 8.230 nan 0.000 0.418 392 A N 3.642 126.147 122.820 -0.525 0.000 2.303 392 A HA 0.799 5.116 4.320 -0.005 0.000 0.317 392 A C -1.439 175.977 177.584 -0.280 0.000 1.149 392 A CA -0.199 51.693 52.037 -0.243 0.000 0.822 392 A CB 0.614 19.554 19.000 -0.101 0.000 1.131 392 A HN 0.571 nan 8.150 nan 0.000 0.493 393 Y N -0.265 120.124 120.300 0.148 0.000 2.477 393 Y HA 0.628 5.175 4.550 -0.005 0.000 0.347 393 Y C 0.012 176.012 175.900 0.166 0.000 0.981 393 Y CA -0.604 57.627 58.100 0.218 0.000 1.033 393 Y CB 2.240 40.871 38.460 0.285 0.000 1.245 393 Y HN 0.798 nan 8.280 nan 0.000 0.455 394 E N 0.834 121.220 120.200 0.310 0.000 2.292 394 E HA 0.730 5.077 4.350 -0.005 0.000 0.272 394 E C -1.193 175.528 176.600 0.202 0.000 0.881 394 E CA -0.860 55.659 56.400 0.198 0.000 0.754 394 E CB 1.936 31.721 29.700 0.141 0.000 1.201 394 E HN 0.891 nan 8.360 nan 0.000 0.425 395 G N 1.672 110.569 108.800 0.163 0.000 2.683 395 G HA2 0.504 4.461 3.960 -0.005 0.000 0.299 395 G HA3 0.504 4.461 3.960 -0.005 0.000 0.299 395 G C -1.134 173.879 174.900 0.188 0.000 1.432 395 G CA -0.391 44.831 45.100 0.204 0.000 0.978 395 G HN 0.333 nan 8.290 nan 0.000 0.513 396 S N 0.517 116.360 115.700 0.238 0.000 2.500 396 S HA 0.654 5.120 4.470 -0.005 0.000 0.301 396 S C -1.608 173.205 174.600 0.354 0.000 1.092 396 S CA -0.503 57.837 58.200 0.234 0.000 1.030 396 S CB 1.552 64.853 63.200 0.167 0.000 1.031 396 S HN 0.627 nan 8.310 nan 0.000 0.483 397 Y N 2.528 122.975 120.300 0.244 0.000 2.421 397 Y HA 0.579 5.126 4.550 -0.005 0.000 0.339 397 Y C -0.815 175.185 175.900 0.167 0.000 0.996 397 Y CA -0.418 57.801 58.100 0.199 0.000 1.046 397 Y CB 1.323 39.948 38.460 0.275 0.000 1.226 397 Y HN 0.652 nan 8.280 nan 0.000 0.445 398 Q N 5.483 124.799 119.800 -0.807 0.000 2.315 398 Q HA 0.362 4.699 4.340 -0.005 0.000 0.273 398 Q C -2.370 173.289 176.000 -0.569 0.000 1.053 398 Q CA -0.919 54.593 55.803 -0.485 0.000 0.817 398 Q CB 2.316 30.898 28.738 -0.259 0.000 1.326 398 Q HN 0.798 nan 8.270 nan 0.000 0.423 399 Y N 4.977 125.097 120.300 -0.301 0.000 2.409 399 Y HA 0.645 5.192 4.550 -0.005 0.000 0.343 399 Y C -1.161 174.762 175.900 0.037 0.000 0.973 399 Y CA -0.707 57.322 58.100 -0.118 0.000 1.064 399 Y CB 1.533 40.026 38.460 0.055 0.000 1.207 399 Y HN 0.710 nan 8.280 nan 0.000 0.452 400 M N 4.367 123.481 119.600 -0.811 0.000 2.484 400 M HA 0.505 4.982 4.480 -0.005 0.000 0.289 400 M C -2.348 173.628 176.300 -0.540 0.000 1.206 400 M CA -0.783 54.276 55.300 -0.401 0.000 0.892 400 M CB 2.700 35.183 32.600 -0.195 0.000 1.712 400 M HN 0.598 nan 8.290 nan 0.000 0.462 401 D N 3.754 124.059 120.400 -0.159 0.000 2.336 401 D HA 0.539 5.176 4.640 -0.005 0.000 0.248 401 D C -1.891 174.413 176.300 0.007 0.000 1.326 401 D CA -0.140 53.828 54.000 -0.054 0.000 0.973 401 D CB 1.196 42.048 40.800 0.087 0.000 1.255 401 D HN 0.770 nan 8.370 nan 0.000 0.558 402 L N 2.450 123.675 121.223 0.005 0.000 2.329 402 L HA 0.556 4.893 4.340 -0.005 0.000 0.279 402 L C 0.395 177.249 176.870 -0.026 0.000 1.014 402 L CA -0.731 54.118 54.840 0.016 0.000 0.814 402 L CB 1.873 44.017 42.059 0.140 0.000 1.257 402 L HN 0.010 nan 8.230 nan 0.000 0.424 403 K N 3.678 123.956 120.400 -0.204 0.000 2.752 403 K HA 0.238 4.555 4.320 -0.005 0.000 0.199 403 K C -2.020 174.421 176.600 -0.264 0.000 1.069 403 K CA -1.253 54.943 56.287 -0.153 0.000 1.033 403 K CB 1.748 34.182 32.500 -0.110 0.000 1.229 403 K HN 0.300 nan 8.250 nan 0.000 0.572 404 P HA -0.138 nan 4.420 nan 0.000 0.226 404 P C -0.525 176.819 177.300 0.072 0.000 1.153 404 P CA 0.744 63.848 63.100 0.007 0.000 0.777 404 P CB 0.309 32.099 31.700 0.150 0.000 0.794 405 E N -0.776 119.437 120.200 0.021 0.000 2.320 405 E HA -0.202 4.145 4.350 -0.005 0.000 0.234 405 E C 1.153 177.794 176.600 0.068 0.000 1.183 405 E CA 1.178 57.600 56.400 0.037 0.000 0.713 405 E CB -2.461 27.259 29.700 0.034 0.000 1.226 405 E HN 0.519 nan 8.360 nan 0.000 0.382 406 G N -0.476 108.352 108.800 0.048 0.000 2.220 406 G HA2 -0.437 3.520 3.960 -0.005 0.000 0.269 406 G HA3 -0.437 3.520 3.960 -0.005 0.000 0.269 406 G C 0.111 175.042 174.900 0.052 0.000 0.977 406 G CA 0.518 45.637 45.100 0.032 0.000 0.634 406 G HN 0.455 nan 8.290 nan 0.000 0.539 407 Y N 1.673 121.973 120.300 0.000 0.000 2.721 407 Y HA 0.319 4.866 4.550 -0.005 0.000 0.329 407 Y C 1.187 177.053 175.900 -0.056 0.000 1.211 407 Y CA 0.488 58.589 58.100 0.001 0.000 1.512 407 Y CB 0.102 38.615 38.460 0.088 0.000 1.249 407 Y HN 0.317 nan 8.280 nan 0.000 0.549 408 N N 3.876 122.175 118.700 -0.668 0.000 2.693 408 N HA -0.281 4.456 4.740 -0.005 0.000 0.249 408 N C -0.417 174.912 175.510 -0.301 0.000 1.119 408 N CA 1.567 54.286 53.050 -0.551 0.000 0.717 408 N CB -1.022 37.075 38.487 -0.649 0.000 1.071 408 N HN 0.857 nan 8.380 nan 0.000 0.555 409 D N -2.780 117.493 120.400 -0.211 0.000 3.012 409 D HA -0.220 4.417 4.640 -0.005 0.000 0.222 409 D C -0.335 175.848 176.300 -0.194 0.000 1.167 409 D CA 0.824 54.728 54.000 -0.160 0.000 0.854 409 D CB -0.331 40.384 40.800 -0.142 0.000 1.107 409 D HN 0.361 nan 8.370 nan 0.000 0.421 410 R N 0.781 121.137 120.500 -0.240 0.000 2.490 410 R HA 0.330 4.666 4.340 -0.005 0.000 0.278 410 R C 0.869 177.024 176.300 -0.240 0.000 1.069 410 R CA -0.046 55.808 56.100 -0.410 0.000 1.080 410 R CB 0.682 30.653 30.300 -0.549 0.000 1.030 410 R HN 0.105 nan 8.270 nan 0.000 0.491 411 Q N 0.465 120.127 119.800 -0.230 0.000 2.309 411 Q HA 0.446 4.783 4.340 -0.005 0.000 0.264 411 Q C -0.550 175.477 176.000 0.044 0.000 1.008 411 Q CA -0.806 54.962 55.803 -0.059 0.000 0.853 411 Q CB 2.273 30.998 28.738 -0.023 0.000 1.314 411 Q HN 0.693 nan 8.270 nan 0.000 0.448 412 A N 1.684 124.537 122.820 0.055 0.000 2.565 412 A HA 0.339 4.656 4.320 -0.005 0.000 0.237 412 A C -0.179 177.475 177.584 0.117 0.000 1.053 412 A CA 0.133 52.222 52.037 0.086 0.000 0.755 412 A CB 0.308 19.332 19.000 0.039 0.000 0.980 412 A HN 0.445 nan 8.150 nan 0.000 0.506 413 V N 2.640 122.636 119.914 0.136 0.000 3.147 413 V HA 0.680 4.797 4.120 -0.005 0.000 0.306 413 V C -0.938 175.169 176.094 0.021 0.000 1.209 413 V CA -0.211 62.150 62.300 0.101 0.000 1.023 413 V CB 2.740 34.660 31.823 0.162 0.000 1.059 413 V HN 1.363 nan 8.190 nan 0.000 0.435 414 N N 2.237 120.932 118.700 -0.008 0.000 2.405 414 N HA 0.884 5.621 4.740 -0.005 0.000 0.274 414 N C -0.649 174.805 175.510 -0.092 0.000 1.170 414 N CA 0.026 53.015 53.050 -0.101 0.000 0.848 414 N CB 2.432 40.908 38.487 -0.018 0.000 1.629 414 N HN 1.223 nan 8.380 nan 0.000 0.481 415 G N -0.281 108.356 108.800 -0.272 0.000 2.356 415 G HA2 0.403 4.360 3.960 -0.005 0.000 0.288 415 G HA3 0.403 4.360 3.960 -0.005 0.000 0.288 415 G C -1.687 173.101 174.900 -0.186 0.000 1.302 415 G CA -0.305 44.745 45.100 -0.083 0.000 0.887 415 G HN 1.313 nan 8.290 nan 0.000 0.521 416 S N -1.345 114.352 115.700 -0.005 0.000 2.638 416 S HA 0.871 5.338 4.470 -0.005 0.000 0.302 416 S C -1.285 173.208 174.600 -0.178 0.000 1.096 416 S CA -0.768 57.334 58.200 -0.163 0.000 0.953 416 S CB 2.473 65.594 63.200 -0.133 0.000 1.107 416 S HN 1.572 nan 8.310 nan 0.000 0.503 417 F N 1.189 120.806 119.950 -0.555 0.000 2.540 417 F HA 0.713 5.237 4.527 -0.005 0.000 0.317 417 F C -1.926 173.587 175.800 -0.478 0.000 1.104 417 F CA -0.855 56.935 58.000 -0.349 0.000 0.913 417 F CB 1.419 40.258 39.000 -0.269 0.000 1.170 417 F HN 0.687 nan 8.300 nan 0.000 0.450 418 Y N 3.853 123.907 120.300 -0.411 0.000 2.446 418 Y HA 0.556 5.103 4.550 -0.005 0.000 0.345 418 Y C -0.640 175.118 175.900 -0.237 0.000 0.984 418 Y CA -1.066 56.969 58.100 -0.108 0.000 1.058 418 Y CB 2.123 40.603 38.460 0.034 0.000 1.220 418 Y HN 0.480 nan 8.280 nan 0.000 0.455 419 K N 3.571 124.096 120.400 0.209 0.000 2.535 419 K HA 0.633 4.950 4.320 -0.005 0.000 0.250 419 K C -2.229 174.514 176.600 0.239 0.000 0.948 419 K CA -0.436 55.958 56.287 0.179 0.000 0.796 419 K CB 1.232 33.875 32.500 0.238 0.000 1.216 419 K HN 0.758 nan 8.250 nan 0.000 0.432 420 L N 3.417 124.792 121.223 0.253 0.000 2.349 420 L HA 0.492 4.829 4.340 -0.005 0.000 0.278 420 L C -0.846 176.164 176.870 0.233 0.000 0.996 420 L CA -0.692 54.298 54.840 0.251 0.000 0.825 420 L CB 2.327 44.530 42.059 0.240 0.000 1.243 420 L HN 0.674 nan 8.230 nan 0.000 0.412 421 T N 2.555 117.256 114.554 0.246 0.000 2.861 421 T HA 0.480 4.827 4.350 -0.005 0.000 0.287 421 T C -1.165 173.738 174.700 0.339 0.000 1.003 421 T CA -0.402 61.846 62.100 0.247 0.000 0.977 421 T CB 1.859 70.813 68.868 0.142 0.000 0.996 421 T HN 0.244 nan 8.240 nan 0.000 0.448 422 F N 2.909 122.959 119.950 0.168 0.000 2.449 422 F HA 0.719 5.243 4.527 -0.005 0.000 0.342 422 F C -0.788 175.062 175.800 0.082 0.000 1.127 422 F CA -1.359 56.685 58.000 0.073 0.000 0.975 422 F CB 0.910 39.991 39.000 0.136 0.000 1.146 422 F HN 0.629 nan 8.300 nan 0.000 0.444 423 A N 7.552 130.046 122.820 -0.543 0.000 2.646 423 A HA 0.601 4.918 4.320 -0.005 0.000 0.312 423 A C -2.944 174.343 177.584 -0.495 0.000 1.245 423 A CA -1.662 50.164 52.037 -0.351 0.000 0.755 423 A CB 0.169 19.161 19.000 -0.014 0.000 1.132 423 A HN 0.508 nan 8.150 nan 0.000 0.458 424 P HA 0.152 nan 4.420 nan 0.000 0.261 424 P C -0.175 177.026 177.300 -0.166 0.000 1.203 424 P CA 1.055 63.925 63.100 -0.384 0.000 0.767 424 P CB 0.730 32.400 31.700 -0.049 0.000 0.785 425 T N 4.377 118.681 114.554 -0.417 0.000 2.829 425 T HA 0.546 4.893 4.350 -0.005 0.000 0.280 425 T C -0.457 174.074 174.700 -0.282 0.000 0.999 425 T CA -0.181 61.797 62.100 -0.204 0.000 0.983 425 T CB 0.485 69.234 68.868 -0.199 0.000 0.968 425 T HN 0.017 nan 8.240 nan 0.000 0.446 426 F N 2.953 122.991 119.950 0.147 0.000 2.469 426 F HA 0.661 5.186 4.527 -0.004 0.000 0.332 426 F C 0.592 176.429 175.800 0.062 0.000 1.103 426 F CA -0.749 57.351 58.000 0.167 0.000 0.979 426 F CB 1.638 40.757 39.000 0.199 0.000 1.137 426 F HN 0.481 nan 8.300 nan 0.000 0.463 427 K N -0.188 120.341 120.400 0.214 0.000 2.617 427 K HA 0.623 4.940 4.320 -0.005 0.000 0.293 427 K C -0.871 175.777 176.600 0.079 0.000 1.034 427 K CA -0.744 55.602 56.287 0.098 0.000 0.884 427 K CB 1.861 34.369 32.500 0.014 0.000 1.541 427 K HN 0.342 nan 8.250 nan 0.000 0.409 428 V N -2.956 116.981 119.914 0.038 0.000 3.455 428 V HA 0.331 4.448 4.120 -0.005 0.000 0.250 428 V C 0.892 176.993 176.094 0.013 0.000 1.230 428 V CA 1.000 63.318 62.300 0.030 0.000 1.105 428 V CB 0.059 31.896 31.823 0.024 0.000 0.850 428 V HN 0.762 nan 8.190 nan 0.000 0.461 429 G N 0.380 109.179 108.800 -0.001 0.000 2.553 429 G HA2 0.300 4.257 3.960 -0.005 0.000 0.278 429 G HA3 0.300 4.257 3.960 -0.005 0.000 0.278 429 G C -0.038 174.853 174.900 -0.014 0.000 1.349 429 G CA 0.318 45.416 45.100 -0.003 0.000 1.037 429 G HN 0.420 nan 8.290 nan 0.000 0.508 430 S N -0.611 115.084 115.700 -0.008 0.000 2.507 430 S HA 0.007 4.474 4.470 -0.005 0.000 0.299 430 S C 1.808 176.368 174.600 -0.066 0.000 1.214 430 S CA -0.549 57.637 58.200 -0.023 0.000 1.137 430 S CB -0.579 62.622 63.200 0.002 0.000 1.009 430 S HN 0.363 nan 8.310 nan 0.000 0.512 431 I N 4.668 125.182 120.570 -0.093 0.000 2.423 431 I HA -0.125 4.042 4.170 -0.005 0.000 0.254 431 I C 2.390 178.367 176.117 -0.233 0.000 1.151 431 I CA 1.331 62.536 61.300 -0.158 0.000 1.421 431 I CB -0.585 37.316 38.000 -0.165 0.000 1.079 431 I HN 0.766 nan 8.210 nan 0.000 0.431 432 G N -0.351 108.337 108.800 -0.186 0.000 2.572 432 G HA2 -0.154 3.803 3.960 -0.005 0.000 0.216 432 G HA3 -0.154 3.803 3.960 -0.005 0.000 0.216 432 G C 0.425 175.170 174.900 -0.259 0.000 1.133 432 G CA -0.031 44.931 45.100 -0.230 0.000 0.791 432 G HN 0.247 nan 8.290 nan 0.000 0.538 433 D N -0.475 119.838 120.400 -0.146 0.000 2.317 433 D HA 0.219 4.855 4.640 -0.005 0.000 0.252 433 D C 0.535 176.763 176.300 -0.119 0.000 1.174 433 D CA -0.869 53.115 54.000 -0.025 0.000 0.866 433 D CB 0.572 41.424 40.800 0.085 0.000 1.127 433 D HN 0.007 nan 8.370 nan 0.000 0.467 434 F N 2.333 122.250 119.950 -0.056 0.000 2.604 434 F HA 0.046 4.569 4.527 -0.005 0.000 0.298 434 F C 1.270 176.798 175.800 -0.454 0.000 1.131 434 F CA 0.419 58.287 58.000 -0.221 0.000 1.457 434 F CB -0.074 38.824 39.000 -0.169 0.000 1.095 434 F HN 0.380 nan 8.300 nan 0.000 0.574 435 F N -1.052 119.108 119.950 0.350 0.000 2.653 435 F HA 0.175 4.699 4.527 -0.005 0.000 0.304 435 F C 1.098 177.020 175.800 0.203 0.000 1.092 435 F CA -0.633 57.580 58.000 0.355 0.000 1.279 435 F CB -0.794 38.432 39.000 0.376 0.000 1.044 435 F HN -0.277 nan 8.300 nan 0.000 0.564 436 S N 0.632 116.421 115.700 0.148 0.000 2.455 436 S HA 0.259 4.726 4.470 -0.005 0.000 0.278 436 S C 1.321 175.820 174.600 -0.167 0.000 1.216 436 S CA -0.636 57.581 58.200 0.028 0.000 1.055 436 S CB 1.425 64.632 63.200 0.012 0.000 0.939 436 S HN 0.093 nan 8.310 nan 0.000 0.494 437 R N 2.605 122.891 120.500 -0.358 0.000 2.064 437 R HA 0.214 4.551 4.340 -0.005 0.000 0.221 437 R C -1.964 174.113 176.300 -0.371 0.000 1.136 437 R CA -0.457 55.260 56.100 -0.638 0.000 0.980 437 R CB -2.122 27.295 30.300 -1.472 0.000 0.876 437 R HN 0.453 nan 8.270 nan 0.000 0.437 438 P HA -0.051 nan 4.420 nan 0.000 0.247 438 P C -0.847 176.405 177.300 -0.081 0.000 1.147 438 P CA 0.781 63.809 63.100 -0.119 0.000 0.964 438 P CB -0.327 31.338 31.700 -0.060 0.000 0.944 439 E N 3.077 123.231 120.200 -0.077 0.000 2.331 439 E HA 0.581 4.928 4.350 -0.005 0.000 0.275 439 E C -1.381 175.232 176.600 0.023 0.000 0.895 439 E CA -0.958 55.435 56.400 -0.011 0.000 0.753 439 E CB 1.608 31.290 29.700 -0.031 0.000 1.216 439 E HN 0.124 nan 8.360 nan 0.000 0.434 440 I N 3.066 123.695 120.570 0.097 0.000 2.418 440 I HA 0.407 4.573 4.170 -0.005 0.000 0.287 440 I C -0.508 175.712 176.117 0.171 0.000 1.008 440 I CA -1.033 60.323 61.300 0.093 0.000 1.104 440 I CB 1.324 39.381 38.000 0.094 0.000 1.264 440 I HN 0.543 nan 8.210 nan 0.000 0.438 441 R N 5.613 126.155 120.500 0.070 0.000 2.670 441 R HA 0.608 4.945 4.340 -0.005 0.000 0.289 441 R C -1.865 174.382 176.300 -0.090 0.000 0.965 441 R CA -0.601 55.578 56.100 0.132 0.000 0.899 441 R CB 1.609 32.020 30.300 0.185 0.000 1.173 441 R HN 0.206 nan 8.270 nan 0.000 0.456 442 F N 1.919 121.889 119.950 0.034 0.000 2.470 442 F HA 0.611 5.135 4.527 -0.006 0.000 0.329 442 F C -0.161 175.569 175.800 -0.117 0.000 1.072 442 F CA -0.267 57.640 58.000 -0.155 0.000 0.989 442 F CB 1.294 40.292 39.000 -0.004 0.000 1.193 442 F HN 0.603 nan 8.300 nan 0.000 0.481 443 Y N -2.088 118.360 120.300 0.247 0.000 2.750 443 Y HA 0.791 5.338 4.550 -0.005 0.000 0.335 443 Y C -1.342 174.705 175.900 0.245 0.000 1.252 443 Y CA -1.805 56.398 58.100 0.171 0.000 1.064 443 Y CB 1.025 39.542 38.460 0.095 0.000 1.321 443 Y HN 0.408 nan 8.280 nan 0.000 0.451 444 T N 0.952 115.798 114.554 0.486 0.000 2.993 444 T HA 0.702 5.048 4.350 -0.005 0.000 0.312 444 T C -1.217 173.657 174.700 0.291 0.000 1.115 444 T CA -0.831 61.450 62.100 0.303 0.000 1.027 444 T CB 1.721 70.822 68.868 0.388 0.000 1.116 444 T HN 0.726 nan 8.240 nan 0.000 0.464 445 S N 1.953 117.753 115.700 0.167 0.000 2.569 445 S HA 0.762 5.229 4.470 -0.005 0.000 0.280 445 S C -1.860 172.755 174.600 0.026 0.000 1.111 445 S CA -0.995 57.285 58.200 0.134 0.000 0.887 445 S CB 1.906 65.163 63.200 0.095 0.000 1.095 445 S HN 0.711 nan 8.310 nan 0.000 0.476 446 W N 4.010 125.128 121.300 -0.303 0.000 2.839 446 W HA 0.698 5.355 4.660 -0.005 0.000 0.334 446 W C -2.408 173.932 176.519 -0.299 0.000 1.064 446 W CA -0.906 56.074 57.345 -0.609 0.000 1.236 446 W CB 1.116 29.996 29.460 -0.967 0.000 1.405 446 W HN 0.582 nan 8.180 nan 0.000 0.478 447 M N 5.125 124.127 119.600 -0.996 0.000 2.518 447 M HA 0.327 4.803 4.480 -0.005 0.000 0.300 447 M C -1.422 174.208 176.300 -1.117 0.000 1.175 447 M CA -0.446 54.378 55.300 -0.795 0.000 0.890 447 M CB 2.763 35.219 32.600 -0.239 0.000 1.710 447 M HN 0.334 nan 8.290 nan 0.000 0.453 448 D N 1.254 121.184 120.400 -0.783 0.000 2.654 448 D HA 0.666 5.303 4.640 -0.005 0.000 0.231 448 D C -2.144 174.002 176.300 -0.255 0.000 1.239 448 D CA 0.101 53.684 54.000 -0.695 0.000 0.790 448 D CB 2.027 42.465 40.800 -0.602 0.000 1.480 448 D HN 0.617 nan 8.370 nan 0.000 0.442 449 W N 0.096 121.226 121.300 -0.284 0.000 3.005 449 W HA 0.613 5.270 4.660 -0.005 0.000 0.343 449 W C -1.223 175.283 176.519 -0.022 0.000 1.243 449 W CA -0.893 56.371 57.345 -0.135 0.000 1.186 449 W CB 0.158 29.571 29.460 -0.079 0.000 1.453 449 W HN 0.160 nan 8.180 nan 0.000 0.575 450 S N 1.909 117.739 115.700 0.217 0.000 2.515 450 S HA -0.016 4.451 4.470 -0.005 0.000 0.285 450 S C 1.345 176.045 174.600 0.167 0.000 1.265 450 S CA 0.055 58.338 58.200 0.139 0.000 1.079 450 S CB 0.654 63.947 63.200 0.154 0.000 0.877 450 S HN 0.570 nan 8.310 nan 0.000 0.493 451 K N 4.190 124.607 120.400 0.028 0.000 2.218 451 K HA -0.224 4.093 4.320 -0.005 0.000 0.205 451 K C 1.738 178.427 176.600 0.148 0.000 1.046 451 K CA 1.574 57.895 56.287 0.056 0.000 0.933 451 K CB -0.106 32.388 32.500 -0.010 0.000 0.728 451 K HN 0.458 nan 8.250 nan 0.000 0.454 452 K N 1.479 121.955 120.400 0.127 0.000 2.152 452 K HA -0.103 4.214 4.320 -0.005 0.000 0.206 452 K C 1.981 178.667 176.600 0.145 0.000 1.048 452 K CA 1.239 57.597 56.287 0.118 0.000 0.933 452 K CB -0.174 32.383 32.500 0.094 0.000 0.721 452 K HN 0.230 nan 8.250 nan 0.000 0.447 453 L N 1.056 122.389 121.223 0.184 0.000 2.187 453 L HA -0.218 4.119 4.340 -0.005 0.000 0.213 453 L C 1.650 178.613 176.870 0.154 0.000 1.100 453 L CA 0.841 55.769 54.840 0.146 0.000 0.765 453 L CB -0.624 41.517 42.059 0.138 0.000 0.904 453 L HN 0.254 nan 8.230 nan 0.000 0.437 454 N N 0.254 119.086 118.700 0.219 0.000 2.364 454 N HA -0.140 4.597 4.740 -0.005 0.000 0.183 454 N C 1.276 176.874 175.510 0.146 0.000 1.022 454 N CA 0.892 54.059 53.050 0.195 0.000 0.883 454 N CB -0.373 38.252 38.487 0.230 0.000 0.965 454 N HN 0.409 nan 8.380 nan 0.000 0.438 455 N N -0.321 118.463 118.700 0.140 0.000 2.398 455 N HA -0.063 4.674 4.740 -0.005 0.000 0.188 455 N C 1.230 176.809 175.510 0.116 0.000 1.122 455 N CA -0.045 53.069 53.050 0.107 0.000 0.866 455 N CB -0.190 38.349 38.487 0.087 0.000 0.970 455 N HN 0.350 nan 8.380 nan 0.000 0.462 456 Y N 1.437 121.750 120.300 0.022 0.000 2.165 456 Y HA -0.043 4.504 4.550 -0.005 0.000 0.286 456 Y C 0.695 176.601 175.900 0.010 0.000 1.155 456 Y CA 1.098 59.208 58.100 0.016 0.000 1.164 456 Y CB 0.117 38.580 38.460 0.005 0.000 0.978 456 Y HN 0.035 nan 8.280 nan 0.000 0.513 457 A N -1.491 121.344 122.820 0.025 0.000 2.609 457 A HA 0.504 4.821 4.320 -0.005 0.000 0.291 457 A C 0.521 178.104 177.584 -0.003 0.000 1.096 457 A CA -0.074 51.920 52.037 -0.072 0.000 0.684 457 A CB 0.318 19.284 19.000 -0.057 0.000 1.282 457 A HN 0.254 nan 8.150 nan 0.000 0.412 458 S N -0.737 114.947 115.700 -0.025 0.000 2.502 458 S HA 0.065 4.531 4.470 -0.005 0.000 0.215 458 S C 0.298 174.897 174.600 -0.001 0.000 1.009 458 S CA 0.936 59.134 58.200 -0.003 0.000 0.908 458 S CB -0.081 63.112 63.200 -0.013 0.000 0.801 458 S HN 0.749 nan 8.310 nan 0.000 0.505 459 D N 0.552 120.942 120.400 -0.017 0.000 2.463 459 D HA 0.289 4.926 4.640 -0.005 0.000 0.224 459 D C -0.187 176.102 176.300 -0.018 0.000 1.174 459 D CA -0.422 53.565 54.000 -0.021 0.000 0.829 459 D CB -0.326 40.451 40.800 -0.039 0.000 0.993 459 D HN 0.103 nan 8.370 nan 0.000 0.497 460 D N 0.025 120.427 120.400 0.003 0.000 2.414 460 D HA 0.480 5.117 4.640 -0.005 0.000 0.251 460 D C 1.173 177.469 176.300 -0.006 0.000 1.252 460 D CA -0.028 53.976 54.000 0.007 0.000 0.999 460 D CB 1.352 42.180 40.800 0.048 0.000 1.093 460 D HN 0.048 nan 8.370 nan 0.000 0.515 461 A N 0.186 122.985 122.820 -0.034 0.000 1.887 461 A HA 0.144 4.461 4.320 -0.005 0.000 0.210 461 A C 0.930 178.583 177.584 0.115 0.000 1.221 461 A CA 0.228 52.243 52.037 -0.037 0.000 0.635 461 A CB -0.539 18.375 19.000 -0.143 0.000 0.881 461 A HN 0.504 nan 8.150 nan 0.000 0.456 462 L N 0.440 121.673 121.223 0.015 0.000 2.500 462 L HA 0.354 4.691 4.340 -0.005 0.000 0.272 462 L C 1.425 178.389 176.870 0.156 0.000 1.149 462 L CA 0.747 55.569 54.840 -0.029 0.000 0.897 462 L CB -0.046 41.782 42.059 -0.385 0.000 1.178 462 L HN 0.689 nan 8.230 nan 0.000 0.473 463 G N 1.870 110.849 108.800 0.298 0.000 2.232 463 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.226 463 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.226 463 G C 0.407 175.421 174.900 0.191 0.000 0.996 463 G CA 0.171 45.416 45.100 0.242 0.000 0.626 463 G HN 0.715 nan 8.290 nan 0.000 0.509 464 S N 0.075 115.891 115.700 0.193 0.000 2.598 464 S HA 0.393 4.860 4.470 -0.005 0.000 0.256 464 S C 0.086 174.786 174.600 0.166 0.000 1.350 464 S CA 0.495 58.781 58.200 0.142 0.000 0.984 464 S CB 1.021 64.280 63.200 0.100 0.000 0.930 464 S HN 0.442 nan 8.310 nan 0.000 0.577 465 D N 0.104 120.576 120.400 0.120 0.000 2.472 465 D HA 0.410 5.047 4.640 -0.005 0.000 0.248 465 D C 1.377 177.772 176.300 0.158 0.000 1.174 465 D CA 1.708 55.779 54.000 0.118 0.000 0.883 465 D CB -0.341 40.507 40.800 0.081 0.000 1.149 465 D HN 1.010 nan 8.370 nan 0.000 0.488 466 G N 3.199 112.104 108.800 0.175 0.000 2.179 466 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.260 466 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.260 466 G C 0.312 175.419 174.900 0.346 0.000 0.977 466 G CA 0.015 45.242 45.100 0.213 0.000 0.641 466 G HN 0.518 nan 8.290 nan 0.000 0.533 467 F N 2.042 122.080 119.950 0.147 0.000 2.541 467 F HA 0.351 4.875 4.527 -0.005 0.000 0.368 467 F C 0.875 176.888 175.800 0.355 0.000 1.530 467 F CA -0.487 57.651 58.000 0.229 0.000 1.102 467 F CB -0.065 39.029 39.000 0.157 0.000 1.382 467 F HN 0.211 nan 8.300 nan 0.000 0.541 468 N N -1.700 117.130 118.700 0.217 0.000 2.266 468 N HA 0.092 4.829 4.740 -0.005 0.000 0.217 468 N C 0.536 176.011 175.510 -0.059 0.000 1.211 468 N CA -0.018 53.151 53.050 0.199 0.000 0.881 468 N CB 0.213 38.791 38.487 0.153 0.000 1.153 468 N HN 0.041 nan 8.380 nan 0.000 0.489 469 S N 0.450 116.059 115.700 -0.151 0.000 2.612 469 S HA 0.271 4.738 4.470 -0.005 0.000 0.253 469 S C 1.525 175.767 174.600 -0.596 0.000 1.346 469 S CA 0.011 58.052 58.200 -0.266 0.000 0.976 469 S CB 0.617 63.726 63.200 -0.153 0.000 0.949 469 S HN 0.439 nan 8.310 nan 0.000 0.584 470 G N 0.356 108.871 108.800 -0.475 0.000 2.733 470 G HA2 0.256 4.213 3.960 -0.005 0.000 0.213 470 G HA3 0.256 4.213 3.960 -0.005 0.000 0.213 470 G C 0.589 175.017 174.900 -0.786 0.000 1.351 470 G CA 0.357 45.099 45.100 -0.597 0.000 0.853 470 G HN 0.880 nan 8.290 nan 0.000 0.590 471 G N -0.026 108.444 108.800 -0.550 0.000 2.403 471 G HA2 0.483 4.440 3.960 -0.005 0.000 0.259 471 G HA3 0.483 4.440 3.960 -0.005 0.000 0.259 471 G C -0.712 173.820 174.900 -0.614 0.000 1.244 471 G CA -0.165 44.343 45.100 -0.988 0.000 0.849 471 G HN 0.235 nan 8.290 nan 0.000 0.532 472 E N 1.513 121.232 120.200 -0.801 0.000 2.244 472 E HA 0.181 4.528 4.350 -0.005 0.000 0.260 472 E C -1.170 175.315 176.600 -0.191 0.000 0.884 472 E CA -0.394 55.843 56.400 -0.273 0.000 0.777 472 E CB 1.695 31.269 29.700 -0.210 0.000 1.197 472 E HN 0.537 nan 8.360 nan 0.000 0.416 473 W N 1.722 123.100 121.300 0.131 0.000 2.449 473 W HA 0.407 5.064 4.660 -0.005 0.000 0.331 473 W C 0.529 177.073 176.519 0.042 0.000 1.119 473 W CA -0.227 57.186 57.345 0.113 0.000 1.240 473 W CB 1.383 30.956 29.460 0.189 0.000 1.251 473 W HN 0.314 nan 8.180 nan 0.000 0.576 474 S N 1.309 117.042 115.700 0.056 0.000 2.564 474 S HA 0.838 5.304 4.470 -0.005 0.000 0.274 474 S C -1.365 173.058 174.600 -0.295 0.000 1.124 474 S CA -0.977 57.253 58.200 0.050 0.000 0.869 474 S CB 1.622 64.935 63.200 0.189 0.000 1.105 474 S HN 0.246 nan 8.310 nan 0.000 0.472 475 F N -0.285 119.886 119.950 0.367 0.000 2.613 475 F HA 0.946 5.470 4.527 -0.005 0.000 0.310 475 F C 0.726 176.639 175.800 0.189 0.000 1.085 475 F CA -0.111 58.068 58.000 0.298 0.000 0.945 475 F CB 2.377 41.504 39.000 0.212 0.000 1.298 475 F HN 1.194 nan 8.300 nan 0.000 0.455 476 G N -0.075 108.749 108.800 0.039 0.000 2.320 476 G HA2 0.548 4.504 3.960 -0.005 0.000 0.296 476 G HA3 0.548 4.504 3.960 -0.005 0.000 0.296 476 G C -2.503 171.878 174.900 -0.864 0.000 1.306 476 G CA -0.728 44.213 45.100 -0.265 0.000 0.836 476 G HN 0.677 nan 8.290 nan 0.000 0.517 477 V N -0.004 119.564 119.914 -0.576 0.000 2.841 477 V HA 0.858 4.975 4.120 -0.005 0.000 0.310 477 V C -0.332 175.611 176.094 -0.252 0.000 1.090 477 V CA -0.607 61.314 62.300 -0.631 0.000 0.930 477 V CB 1.344 32.796 31.823 -0.617 0.000 1.014 477 V HN 1.375 nan 8.190 nan 0.000 0.425 478 Q N 3.418 123.134 119.800 -0.140 0.000 2.575 478 Q HA 0.851 5.188 4.340 -0.005 0.000 0.290 478 Q C -1.458 174.536 176.000 -0.009 0.000 0.963 478 Q CA -1.116 54.696 55.803 0.014 0.000 0.783 478 Q CB 2.553 31.404 28.738 0.189 0.000 1.467 478 Q HN 0.829 nan 8.270 nan 0.000 0.402 479 M N -0.494 119.106 119.600 -0.000 0.000 2.662 479 M HA 0.756 5.233 4.480 -0.005 0.000 0.310 479 M C -1.243 175.052 176.300 -0.009 0.000 1.204 479 M CA -0.415 54.878 55.300 -0.012 0.000 0.891 479 M CB 2.361 34.944 32.600 -0.029 0.000 1.732 479 M HN 0.757 nan 8.290 nan 0.000 0.467 480 E N 0.278 120.451 120.200 -0.045 0.000 2.354 480 E HA 0.699 5.046 4.350 -0.005 0.000 0.283 480 E C -1.811 174.674 176.600 -0.191 0.000 0.938 480 E CA -0.406 55.936 56.400 -0.097 0.000 0.777 480 E CB 1.829 31.535 29.700 0.011 0.000 1.222 480 E HN 1.069 nan 8.360 nan 0.000 0.423 481 T N -0.127 114.277 114.554 -0.250 0.000 2.762 481 T HA 0.799 5.146 4.350 -0.005 0.000 0.301 481 T C -1.571 173.076 174.700 -0.087 0.000 1.299 481 T CA -0.892 61.056 62.100 -0.252 0.000 1.005 481 T CB 0.915 69.767 68.868 -0.027 0.000 1.377 481 T HN 0.615 nan 8.240 nan 0.000 0.504 482 W N 0.362 121.683 121.300 0.035 0.000 3.419 482 W HA 0.768 5.425 4.660 -0.005 0.000 0.298 482 W C -2.217 174.308 176.519 0.010 0.000 1.260 482 W CA -1.998 55.284 57.345 -0.104 0.000 1.199 482 W CB 0.071 29.558 29.460 0.045 0.000 1.349 482 W HN 0.936 nan 8.180 nan 0.000 0.557 483 F N 0.000 120.123 119.950 0.288 0.000 2.286 483 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 483 F CA 0.000 58.114 58.000 0.189 0.000 1.383 483 F CB 0.000 39.035 39.000 0.059 0.000 1.145 483 F HN 0.000 nan 8.300 nan 0.000 0.574