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 3hu7_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANLDIAVYWG QNFDERSLEA TcDTGNYAYV IIGFLNTFGG GQTPALDISG DATA SEQUENCE HSPSGLEPQI KHcQSKNVKV LLSIGGPKGP YSLDSRSDAN DLAVYLFNNF DATA SEQUENCE LLPPGHSENR PFGNAVLDGI DFHIEHGGPS QYQLLANILS SFRLAGTEFA DATA SEQUENCE LTAAPQcVYP DPNLGTVINS ATFDAIWVQF YNNPQcSYSS GNAEALMNAW DATA SEQUENCE REWSMKARTK KVFLGFPAHP DAAGSGYMPP EKVKFHVFPA AKKSYKFGGI DATA SEQUENCE MLWDSYWDTV SNFSSKILGE GW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 1 A CB 0.000 18.912 19.000 -0.147 0.000 0.831 2 N N -0.476 118.204 118.700 -0.033 0.000 2.608 2 N HA -0.153 5.101 4.740 0.856 0.000 0.273 2 N C -0.786 174.708 175.510 -0.026 0.000 1.133 2 N CA 0.871 53.904 53.050 -0.028 0.000 0.726 2 N CB -1.601 36.879 38.487 -0.012 0.000 0.890 2 N HN 0.789 nan 8.380 nan 0.000 0.548 3 L N 2.019 123.222 121.223 -0.033 0.000 2.290 3 L HA 0.391 5.244 4.340 0.856 0.000 0.284 3 L C -0.004 176.887 176.870 0.034 0.000 1.078 3 L CA -0.255 54.572 54.840 -0.022 0.000 0.815 3 L CB 0.708 42.757 42.059 -0.017 0.000 1.162 3 L HN 0.232 nan 8.230 nan 0.000 0.435 4 D N 5.684 126.121 120.400 0.062 0.000 2.264 4 D HA 0.391 5.545 4.640 0.856 0.000 0.250 4 D C -0.325 176.177 176.300 0.336 0.000 1.113 4 D CA 0.403 54.535 54.000 0.219 0.000 0.871 4 D CB 1.181 42.190 40.800 0.349 0.000 1.167 4 D HN 0.335 nan 8.370 nan 0.000 0.447 5 I N 1.525 122.304 120.570 0.347 0.000 2.436 5 I HA 0.478 5.162 4.170 0.856 0.000 0.289 5 I C -0.104 176.215 176.117 0.337 0.000 1.010 5 I CA -0.946 60.579 61.300 0.374 0.000 1.098 5 I CB 1.913 40.124 38.000 0.352 0.000 1.266 5 I HN 0.266 nan 8.210 nan 0.000 0.434 6 A N 5.890 128.782 122.820 0.119 0.000 2.324 6 A HA 0.817 5.651 4.320 0.856 0.000 0.330 6 A C -1.019 176.405 177.584 -0.267 0.000 1.165 6 A CA -0.570 51.325 52.037 -0.237 0.000 0.813 6 A CB 1.792 20.171 19.000 -1.034 0.000 1.197 6 A HN 0.500 nan 8.150 nan 0.000 0.484 7 V N 2.568 122.257 119.914 -0.376 0.000 2.841 7 V HA 0.560 5.194 4.120 0.856 0.000 0.310 7 V C -1.661 174.211 176.094 -0.369 0.000 1.090 7 V CA -0.654 61.437 62.300 -0.348 0.000 0.930 7 V CB 1.792 33.251 31.823 -0.607 0.000 1.014 7 V HN 0.820 nan 8.190 nan 0.000 0.425 8 Y N 4.510 124.694 120.300 -0.193 0.000 2.319 8 Y HA 0.424 5.488 4.550 0.857 0.000 0.328 8 Y C -0.153 175.643 175.900 -0.173 0.000 1.133 8 Y CA 0.600 58.605 58.100 -0.158 0.000 1.265 8 Y CB 1.238 39.663 38.460 -0.058 0.000 1.218 8 Y HN 0.786 nan 8.280 nan 0.000 0.508 9 W N 2.014 123.204 121.300 -0.184 0.000 2.864 9 W HA 0.576 5.749 4.660 0.854 0.000 0.343 9 W C 0.236 176.647 176.519 -0.181 0.000 1.109 9 W CA -0.314 56.904 57.345 -0.211 0.000 1.192 9 W CB 2.031 31.345 29.460 -0.243 0.000 1.426 9 W HN 0.651 nan 8.180 nan 0.000 0.529 10 G N 2.454 110.635 108.800 -1.032 0.000 2.175 10 G HA2 -0.281 4.193 3.960 0.856 0.000 0.182 10 G HA3 -0.281 4.193 3.960 0.856 0.000 0.182 10 G C 0.336 174.975 174.900 -0.435 0.000 1.003 10 G CA 0.246 44.867 45.100 -0.799 0.000 0.666 10 G HN 0.448 nan 8.290 nan 0.000 0.506 11 Q N 0.346 119.860 119.800 -0.476 0.000 2.360 11 Q HA 0.295 5.149 4.340 0.856 0.000 0.202 11 Q C 0.640 176.393 176.000 -0.413 0.000 0.915 11 Q CA 0.465 56.070 55.803 -0.330 0.000 0.943 11 Q CB 0.550 29.072 28.738 -0.361 0.000 1.064 11 Q HN 0.654 nan 8.270 nan 0.000 0.511 12 N N -1.018 117.386 118.700 -0.493 0.000 2.371 12 N HA 0.035 5.289 4.740 0.856 0.000 0.280 12 N C -0.635 174.640 175.510 -0.390 0.000 1.084 12 N CA -0.214 52.522 53.050 -0.525 0.000 0.892 12 N CB 0.589 38.457 38.487 -1.032 0.000 1.653 12 N HN -0.034 nan 8.380 nan 0.000 0.480 13 F N 2.976 122.633 119.950 -0.488 0.000 2.202 13 F HA -0.059 4.984 4.527 0.860 0.000 0.301 13 F C 1.266 176.937 175.800 -0.214 0.000 1.082 13 F CA 1.556 59.255 58.000 -0.502 0.000 1.313 13 F CB 0.276 39.082 39.000 -0.325 0.000 1.024 13 F HN 0.540 nan 8.300 nan 0.000 0.495 14 D N 0.566 120.874 120.400 -0.154 0.000 2.328 14 D HA -0.024 5.130 4.640 0.856 0.000 0.221 14 D C 0.488 176.769 176.300 -0.031 0.000 1.072 14 D CA 0.168 54.105 54.000 -0.104 0.000 0.850 14 D CB -0.348 40.462 40.800 0.017 0.000 0.922 14 D HN 0.599 nan 8.370 nan 0.000 0.516 15 E N 0.600 120.780 120.200 -0.034 0.000 2.371 15 E HA 0.103 4.967 4.350 0.856 0.000 0.257 15 E C 0.352 176.978 176.600 0.043 0.000 1.134 15 E CA -0.809 55.620 56.400 0.048 0.000 0.919 15 E CB 1.327 30.982 29.700 -0.075 0.000 1.025 15 E HN -0.146 nan 8.360 nan 0.000 0.438 16 R N 1.349 121.887 120.500 0.063 0.000 2.523 16 R HA -0.069 4.785 4.340 0.856 0.000 0.281 16 R C -0.115 176.322 176.300 0.229 0.000 0.969 16 R CA 0.488 56.650 56.100 0.102 0.000 1.093 16 R CB 0.250 30.610 30.300 0.101 0.000 0.917 16 R HN 0.708 nan 8.270 nan 0.000 0.408 17 S N 3.885 119.676 115.700 0.152 0.000 2.576 17 S HA -0.082 4.901 4.470 0.856 0.000 0.272 17 S C 1.317 175.960 174.600 0.071 0.000 1.352 17 S CA -0.675 57.616 58.200 0.152 0.000 1.021 17 S CB 0.841 64.046 63.200 0.007 0.000 0.887 17 S HN 0.689 nan 8.310 nan 0.000 0.542 18 L N 1.669 122.690 121.223 -0.337 0.000 2.012 18 L HA -0.150 4.704 4.340 0.856 0.000 0.210 18 L C 2.664 179.291 176.870 -0.405 0.000 1.073 18 L CA 2.528 56.810 54.840 -0.930 0.000 0.748 18 L CB -1.366 39.890 42.059 -1.338 0.000 0.891 18 L HN 0.995 nan 8.230 nan 0.000 0.431 19 E N -0.848 119.207 120.200 -0.242 0.000 2.106 19 E HA -0.173 4.691 4.350 0.856 0.000 0.192 19 E C 1.957 178.549 176.600 -0.013 0.000 0.984 19 E CA 1.111 57.461 56.400 -0.083 0.000 0.806 19 E CB -0.554 29.068 29.700 -0.131 0.000 0.750 19 E HN 0.506 nan 8.360 nan 0.000 0.458 20 A N 1.430 124.235 122.820 -0.024 0.000 1.968 20 A HA -0.095 4.739 4.320 0.856 0.000 0.217 20 A C 2.381 180.007 177.584 0.070 0.000 1.169 20 A CA 1.681 53.734 52.037 0.027 0.000 0.638 20 A CB -0.895 18.123 19.000 0.029 0.000 0.812 20 A HN 0.294 nan 8.150 nan 0.000 0.446 21 T N -0.634 113.958 114.554 0.062 0.000 2.684 21 T HA -0.209 4.655 4.350 0.856 0.000 0.267 21 T C 1.893 176.700 174.700 0.178 0.000 1.036 21 T CA 1.750 63.932 62.100 0.138 0.000 1.148 21 T CB -0.648 68.244 68.868 0.040 0.000 0.863 21 T HN 0.579 nan 8.240 nan 0.000 0.436 22 c N 1.516 120.149 118.600 0.056 0.000 2.440 22 c HA -0.035 5.049 4.570 0.856 0.000 0.278 22 c C 2.449 176.575 174.090 0.061 0.000 1.295 22 c CA 0.233 56.594 56.329 0.053 0.000 1.738 22 c CB -0.936 41.555 42.510 -0.032 0.000 1.987 22 c HN 0.538 nan 8.230 nan 0.000 0.492 23 D N 0.777 121.229 120.400 0.086 0.000 2.350 23 D HA -0.078 5.075 4.640 0.856 0.000 0.216 23 D C 2.176 178.508 176.300 0.053 0.000 0.968 23 D CA 1.564 55.614 54.000 0.084 0.000 0.894 23 D CB -0.444 40.425 40.800 0.115 0.000 0.909 23 D HN 0.656 nan 8.370 nan 0.000 0.520 24 T N -2.658 111.927 114.554 0.051 0.000 2.881 24 T HA -0.033 4.831 4.350 0.856 0.000 0.270 24 T C 1.888 176.548 174.700 -0.067 0.000 1.068 24 T CA 1.430 63.529 62.100 -0.001 0.000 1.131 24 T CB -0.327 68.520 68.868 -0.035 0.000 0.871 24 T HN 0.213 nan 8.240 nan 0.000 0.479 25 G N 1.366 110.120 108.800 -0.077 0.000 2.162 25 G HA2 -0.332 4.142 3.960 0.856 0.000 0.260 25 G HA3 -0.332 4.142 3.960 0.856 0.000 0.260 25 G C 0.690 175.461 174.900 -0.215 0.000 0.976 25 G CA 0.476 45.514 45.100 -0.105 0.000 0.655 25 G HN 0.635 nan 8.290 nan 0.000 0.533 26 N N -1.067 117.379 118.700 -0.422 0.000 2.424 26 N HA 0.166 5.420 4.740 0.856 0.000 0.178 26 N C -0.016 175.176 175.510 -0.530 0.000 1.060 26 N CA 0.382 53.066 53.050 -0.611 0.000 0.901 26 N CB 0.199 38.104 38.487 -0.971 0.000 0.979 26 N HN 0.565 nan 8.380 nan 0.000 0.451 27 Y N -1.049 119.251 120.300 -0.001 0.000 2.409 27 Y HA 0.517 5.598 4.550 0.886 0.000 0.343 27 Y C 0.579 176.463 175.900 -0.025 0.000 0.973 27 Y CA -1.066 57.040 58.100 0.010 0.000 1.064 27 Y CB 1.712 40.169 38.460 -0.005 0.000 1.207 27 Y HN -0.178 nan 8.280 nan 0.000 0.452 28 A N 1.897 124.817 122.820 0.167 0.000 2.044 28 A HA 0.204 5.038 4.320 0.856 0.000 0.213 28 A C -0.628 176.764 177.584 -0.321 0.000 1.169 28 A CA 0.775 52.777 52.037 -0.058 0.000 0.724 28 A CB 0.046 19.062 19.000 0.026 0.000 0.840 28 A HN 0.680 nan 8.150 nan 0.000 0.463 29 Y N -1.364 118.939 120.300 0.005 0.000 2.406 29 Y HA 0.557 5.621 4.550 0.857 0.000 0.340 29 Y C -0.573 175.206 175.900 -0.201 0.000 0.975 29 Y CA -1.144 56.899 58.100 -0.095 0.000 1.056 29 Y CB 2.006 40.369 38.460 -0.162 0.000 1.210 29 Y HN -0.156 nan 8.280 nan 0.000 0.448 30 V N 5.164 125.030 119.914 -0.080 0.000 2.448 30 V HA 0.447 5.081 4.120 0.856 0.000 0.295 30 V C -0.283 175.691 176.094 -0.200 0.000 1.025 30 V CA -0.797 61.380 62.300 -0.205 0.000 0.859 30 V CB 1.544 33.224 31.823 -0.238 0.000 0.988 30 V HN 0.610 nan 8.190 nan 0.000 0.431 31 I N 5.925 126.315 120.570 -0.300 0.000 2.328 31 I HA 0.429 5.113 4.170 0.856 0.000 0.287 31 I C -0.241 175.786 176.117 -0.149 0.000 1.012 31 I CA -0.360 60.765 61.300 -0.292 0.000 1.195 31 I CB 1.400 38.982 38.000 -0.696 0.000 1.350 31 I HN 0.443 nan 8.210 nan 0.000 0.464 32 I N 5.514 126.048 120.570 -0.061 0.000 2.471 32 I HA 0.301 4.985 4.170 0.856 0.000 0.286 32 I C 0.887 176.956 176.117 -0.079 0.000 1.079 32 I CA 0.224 61.547 61.300 0.038 0.000 1.398 32 I CB 0.901 38.927 38.000 0.043 0.000 1.403 32 I HN 0.624 nan 8.210 nan 0.000 0.530 33 G N 6.010 114.633 108.800 -0.294 0.000 2.495 33 G HA2 0.772 5.245 3.960 0.856 0.000 0.318 33 G HA3 0.772 5.245 3.960 0.856 0.000 0.318 33 G C -1.294 173.360 174.900 -0.411 0.000 1.257 33 G CA -0.284 44.217 45.100 -0.999 0.000 0.962 33 G HN 0.364 nan 8.290 nan 0.000 0.483 34 F N -0.224 119.814 119.950 0.146 0.000 2.631 34 F HA 0.377 5.419 4.527 0.858 0.000 0.308 34 F C -0.311 175.558 175.800 0.116 0.000 1.097 34 F CA -0.841 57.228 58.000 0.116 0.000 0.952 34 F CB 2.486 41.515 39.000 0.047 0.000 1.307 34 F HN 0.386 nan 8.300 nan 0.000 0.450 35 L N 3.760 125.156 121.223 0.288 0.000 2.401 35 L HA 0.294 5.148 4.340 0.856 0.000 0.283 35 L C 0.679 177.724 176.870 0.292 0.000 1.151 35 L CA 0.106 55.097 54.840 0.252 0.000 0.942 35 L CB -0.410 41.754 42.059 0.175 0.000 1.283 35 L HN 0.633 nan 8.230 nan 0.000 0.442 36 N N 0.882 119.717 118.700 0.226 0.000 2.203 36 N HA 0.069 5.323 4.740 0.856 0.000 0.207 36 N C -0.535 175.027 175.510 0.088 0.000 1.130 36 N CA -0.282 52.836 53.050 0.115 0.000 0.861 36 N CB 0.418 38.987 38.487 0.136 0.000 1.005 36 N HN 0.394 nan 8.380 nan 0.000 0.507 37 T N 1.579 116.202 114.554 0.115 0.000 2.840 37 T HA 0.619 5.483 4.350 0.856 0.000 0.287 37 T C -1.091 173.699 174.700 0.150 0.000 0.991 37 T CA -0.512 61.616 62.100 0.046 0.000 0.964 37 T CB 0.620 69.532 68.868 0.074 0.000 0.954 37 T HN 0.279 nan 8.240 nan 0.000 0.438 38 F N -0.522 119.490 119.950 0.104 0.000 2.799 38 F HA 0.706 5.746 4.527 0.856 0.000 0.316 38 F C -0.062 175.778 175.800 0.067 0.000 1.155 38 F CA -0.645 57.382 58.000 0.045 0.000 0.916 38 F CB 0.433 39.444 39.000 0.017 0.000 1.294 38 F HN 1.005 nan 8.300 nan 0.000 0.447 39 G N -0.281 108.703 108.800 0.307 0.000 2.758 39 G HA2 0.448 4.922 3.960 0.856 0.000 0.686 39 G HA3 0.448 4.922 3.960 0.856 0.000 0.686 39 G C 0.548 175.497 174.900 0.082 0.000 1.389 39 G CA 0.345 45.563 45.100 0.198 0.000 0.845 39 G HN 3.001 nan 8.290 nan 0.000 0.572 40 G N -0.945 107.889 108.800 0.056 0.000 2.305 40 G HA2 0.367 4.841 3.960 0.856 0.000 0.287 40 G HA3 0.367 4.841 3.960 0.856 0.000 0.287 40 G C 1.980 176.892 174.900 0.019 0.000 1.036 40 G CA 1.090 46.206 45.100 0.026 0.000 0.887 40 G HN 3.179 nan 8.290 nan 0.000 0.505 41 G N -2.180 106.635 108.800 0.025 0.000 2.195 41 G HA2 -0.214 4.260 3.960 0.856 0.000 0.246 41 G HA3 -0.214 4.260 3.960 0.856 0.000 0.246 41 G C 0.322 175.232 174.900 0.016 0.000 0.984 41 G CA 0.885 45.995 45.100 0.017 0.000 0.633 41 G HN 1.141 nan 8.290 nan 0.000 0.525 42 Q N 0.450 120.264 119.800 0.024 0.000 2.260 42 Q HA 0.580 5.434 4.340 0.856 0.000 0.242 42 Q C 0.364 176.374 176.000 0.018 0.000 0.932 42 Q CA 0.113 55.928 55.803 0.021 0.000 0.891 42 Q CB 1.372 30.124 28.738 0.024 0.000 1.222 42 Q HN 0.170 nan 8.270 nan 0.000 0.453 43 T N 1.542 116.098 114.554 0.004 0.000 2.882 43 T HA 0.314 5.177 4.350 0.856 0.000 0.287 43 T C -2.304 172.380 174.700 -0.027 0.000 1.014 43 T CA -1.792 60.291 62.100 -0.028 0.000 1.049 43 T CB 0.481 69.336 68.868 -0.022 0.000 1.001 43 T HN 0.320 nan 8.240 nan 0.000 0.525 44 P HA 0.489 nan 4.420 nan 0.000 0.275 44 P C -1.659 175.654 177.300 0.021 0.000 1.227 44 P CA -0.433 62.626 63.100 -0.067 0.000 0.781 44 P CB 0.792 32.243 31.700 -0.415 0.000 0.906 45 A N 3.060 125.944 122.820 0.106 0.000 2.539 45 A HA 0.671 5.505 4.320 0.856 0.000 0.296 45 A C -1.044 176.637 177.584 0.162 0.000 1.073 45 A CA -0.779 51.331 52.037 0.120 0.000 0.700 45 A CB 1.015 20.069 19.000 0.090 0.000 1.296 45 A HN 0.438 nan 8.150 nan 0.000 0.405 46 L N 1.206 122.528 121.223 0.165 0.000 2.343 46 L HA 0.469 5.323 4.340 0.856 0.000 0.275 46 L C -0.534 176.441 176.870 0.175 0.000 1.056 46 L CA -0.530 54.423 54.840 0.189 0.000 0.804 46 L CB 1.423 43.603 42.059 0.203 0.000 1.203 46 L HN 0.722 nan 8.230 nan 0.000 0.440 47 D N 3.824 124.342 120.400 0.196 0.000 2.446 47 D HA 0.259 5.412 4.640 0.856 0.000 0.251 47 D C -0.206 176.207 176.300 0.189 0.000 1.137 47 D CA -0.358 53.742 54.000 0.168 0.000 0.890 47 D CB 0.956 41.846 40.800 0.150 0.000 1.071 47 D HN 0.451 nan 8.370 nan 0.000 0.528 48 I N 0.183 120.861 120.570 0.180 0.000 3.376 48 I HA 0.293 4.977 4.170 0.856 0.000 0.347 48 I C -0.057 176.107 176.117 0.078 0.000 1.453 48 I CA -0.707 60.701 61.300 0.180 0.000 1.044 48 I CB -0.075 38.116 38.000 0.317 0.000 1.668 48 I HN 0.052 nan 8.210 nan 0.000 0.490 49 S N 2.037 117.737 115.700 -0.000 0.000 3.614 49 S HA -0.201 4.783 4.470 0.856 0.000 0.360 49 S C 1.449 175.959 174.600 -0.149 0.000 1.023 49 S CA 0.967 59.097 58.200 -0.117 0.000 1.114 49 S CB -1.692 61.375 63.200 -0.223 0.000 0.907 49 S HN 1.487 nan 8.310 nan 0.000 0.470 50 G N -0.190 108.591 108.800 -0.032 0.000 2.205 50 G HA2 -0.331 4.143 3.960 0.856 0.000 0.261 50 G HA3 -0.331 4.143 3.960 0.856 0.000 0.261 50 G C -0.051 174.975 174.900 0.209 0.000 0.980 50 G CA 0.388 45.511 45.100 0.039 0.000 0.632 50 G HN 0.801 nan 8.290 nan 0.000 0.533 51 H N 0.830 120.062 119.070 0.269 0.000 2.897 51 H HA 0.361 5.432 4.556 0.858 0.000 0.347 51 H C 0.913 176.381 175.328 0.234 0.000 1.068 51 H CA 0.873 57.060 56.048 0.233 0.000 1.426 51 H CB 1.132 31.029 29.762 0.225 0.000 1.410 51 H HN 0.248 nan 8.280 nan 0.000 0.597 52 S N 3.818 119.719 115.700 0.336 0.000 2.465 52 S HA 0.054 5.038 4.470 0.856 0.000 0.280 52 S C -1.381 173.386 174.600 0.279 0.000 1.232 52 S CA -1.345 57.007 58.200 0.254 0.000 1.066 52 S CB 0.466 63.779 63.200 0.188 0.000 0.929 52 S HN 0.409 nan 8.310 nan 0.000 0.494 53 P HA -0.061 nan 4.420 nan 0.000 0.215 53 P C 1.546 179.090 177.300 0.407 0.000 1.153 53 P CA 0.922 64.302 63.100 0.468 0.000 0.853 53 P CB 0.021 31.937 31.700 0.360 0.000 0.788 54 S N -0.927 114.918 115.700 0.242 0.000 2.399 54 S HA -0.062 4.922 4.470 0.856 0.000 0.231 54 S C 2.074 176.749 174.600 0.125 0.000 1.022 54 S CA 1.395 59.697 58.200 0.169 0.000 0.983 54 S CB -1.279 61.984 63.200 0.107 0.000 0.803 54 S HN 0.270 nan 8.310 nan 0.000 0.480 55 G N 0.729 109.600 108.800 0.118 0.000 2.509 55 G HA2 -0.049 4.425 3.960 0.856 0.000 0.218 55 G HA3 -0.049 4.425 3.960 0.856 0.000 0.218 55 G C 1.167 176.076 174.900 0.014 0.000 1.124 55 G CA 0.245 45.385 45.100 0.067 0.000 0.776 55 G HN 0.473 nan 8.290 nan 0.000 0.547 56 L N 0.047 121.276 121.223 0.010 0.000 2.395 56 L HA 0.071 4.924 4.340 0.856 0.000 0.218 56 L C 2.537 179.317 176.870 -0.150 0.000 1.130 56 L CA 0.686 55.436 54.840 -0.150 0.000 0.826 56 L CB -0.184 41.677 42.059 -0.329 0.000 0.941 56 L HN 0.369 nan 8.230 nan 0.000 0.451 57 E N 1.429 121.610 120.200 -0.031 0.000 2.065 57 E HA -0.242 4.622 4.350 0.856 0.000 0.201 57 E C -0.658 175.913 176.600 -0.048 0.000 1.016 57 E CA 1.948 58.340 56.400 -0.013 0.000 0.818 57 E CB -0.611 29.111 29.700 0.037 0.000 0.749 57 E HN 0.298 nan 8.360 nan 0.000 0.453 58 P HA -0.110 nan 4.420 nan 0.000 0.220 58 P C 1.024 178.291 177.300 -0.055 0.000 1.152 58 P CA 1.264 64.339 63.100 -0.041 0.000 0.812 58 P CB -0.066 31.610 31.700 -0.039 0.000 0.792 59 Q N -0.353 119.383 119.800 -0.107 0.000 2.079 59 Q HA -0.064 4.790 4.340 0.856 0.000 0.200 59 Q C 2.365 178.278 176.000 -0.146 0.000 0.974 59 Q CA 1.109 56.828 55.803 -0.140 0.000 0.840 59 Q CB -0.540 28.053 28.738 -0.241 0.000 0.898 59 Q HN 0.296 nan 8.270 nan 0.000 0.430 60 I N 1.069 121.521 120.570 -0.197 0.000 2.179 60 I HA -0.298 4.386 4.170 0.856 0.000 0.242 60 I C 2.195 178.249 176.117 -0.104 0.000 1.088 60 I CA 1.336 62.520 61.300 -0.193 0.000 1.357 60 I CB -0.249 37.629 38.000 -0.203 0.000 1.051 60 I HN 0.137 nan 8.210 nan 0.000 0.409 61 K N -0.342 120.022 120.400 -0.061 0.000 2.103 61 K HA -0.273 4.561 4.320 0.856 0.000 0.207 61 K C 2.144 178.737 176.600 -0.011 0.000 1.048 61 K CA 1.744 58.013 56.287 -0.030 0.000 0.930 61 K CB -0.392 32.102 32.500 -0.011 0.000 0.716 61 K HN 0.366 nan 8.250 nan 0.000 0.444 62 H N 0.363 119.378 119.070 -0.091 0.000 2.326 62 H HA -0.092 4.975 4.556 0.851 0.000 0.301 62 H C 1.963 177.238 175.328 -0.088 0.000 1.081 62 H CA 1.818 57.817 56.048 -0.082 0.000 1.334 62 H CB -0.341 29.368 29.762 -0.088 0.000 1.385 62 H HN 0.165 nan 8.280 nan 0.000 0.504 63 c N 0.718 119.236 118.600 -0.136 0.000 2.398 63 c HA -0.194 4.889 4.570 0.856 0.000 0.276 63 c C 2.667 176.641 174.090 -0.193 0.000 1.222 63 c CA 1.560 57.773 56.329 -0.192 0.000 1.746 63 c CB -0.935 41.475 42.510 -0.166 0.000 2.039 63 c HN 0.707 nan 8.230 nan 0.000 0.470 64 Q N 0.754 120.468 119.800 -0.142 0.000 2.170 64 Q HA -0.157 4.697 4.340 0.856 0.000 0.203 64 Q C 2.337 178.268 176.000 -0.116 0.000 0.976 64 Q CA 1.881 57.618 55.803 -0.110 0.000 0.858 64 Q CB -0.284 28.412 28.738 -0.071 0.000 0.907 64 Q HN 0.872 nan 8.270 nan 0.000 0.433 65 S N 0.487 116.102 115.700 -0.142 0.000 2.447 65 S HA -0.066 4.918 4.470 0.856 0.000 0.233 65 S C 1.460 175.964 174.600 -0.160 0.000 1.006 65 S CA 0.691 58.813 58.200 -0.130 0.000 0.957 65 S CB 0.048 63.178 63.200 -0.118 0.000 0.773 65 S HN 0.195 nan 8.310 nan 0.000 0.507 66 K N 1.105 121.370 120.400 -0.224 0.000 2.446 66 K HA 0.244 5.078 4.320 0.856 0.000 0.203 66 K C -0.249 176.273 176.600 -0.130 0.000 1.027 66 K CA -0.069 56.105 56.287 -0.188 0.000 1.166 66 K CB 0.004 32.352 32.500 -0.255 0.000 0.869 66 K HN 0.270 nan 8.250 nan 0.000 0.504 67 N N 0.182 118.811 118.700 -0.118 0.000 2.829 67 N HA -0.140 5.114 4.740 0.856 0.000 0.250 67 N C -0.754 174.682 175.510 -0.123 0.000 1.090 67 N CA 0.588 53.578 53.050 -0.100 0.000 0.781 67 N CB -1.496 36.944 38.487 -0.079 0.000 1.124 67 N HN -0.047 nan 8.380 nan 0.000 0.559 68 V N 1.350 121.185 119.914 -0.131 0.000 2.432 68 V HA 0.164 4.798 4.120 0.856 0.000 0.275 68 V C 0.924 176.930 176.094 -0.147 0.000 1.043 68 V CA -0.447 61.767 62.300 -0.143 0.000 0.925 68 V CB 1.603 33.361 31.823 -0.109 0.000 0.985 68 V HN -0.006 nan 8.190 nan 0.000 0.466 69 K N 3.530 123.811 120.400 -0.199 0.000 2.298 69 K HA 0.511 5.345 4.320 0.856 0.000 0.280 69 K C -0.869 175.699 176.600 -0.053 0.000 1.032 69 K CA -0.369 55.847 56.287 -0.118 0.000 0.958 69 K CB 1.465 33.878 32.500 -0.145 0.000 0.978 69 K HN 0.451 nan 8.250 nan 0.000 0.472 70 V N 5.464 125.364 119.914 -0.024 0.000 2.378 70 V HA 0.347 4.981 4.120 0.856 0.000 0.288 70 V C -0.195 175.912 176.094 0.022 0.000 1.016 70 V CA -0.839 61.434 62.300 -0.045 0.000 0.840 70 V CB 0.945 32.699 31.823 -0.116 0.000 0.994 70 V HN 0.583 nan 8.190 nan 0.000 0.431 71 L N 4.659 125.902 121.223 0.034 0.000 2.322 71 L HA 0.667 5.520 4.340 0.856 0.000 0.269 71 L C -0.657 176.237 176.870 0.039 0.000 1.012 71 L CA -0.950 53.939 54.840 0.082 0.000 0.815 71 L CB 1.893 44.044 42.059 0.154 0.000 1.295 71 L HN 0.429 nan 8.230 nan 0.000 0.438 72 L N 0.886 122.138 121.223 0.049 0.000 2.295 72 L HA 0.461 5.315 4.340 0.856 0.000 0.285 72 L C -0.047 176.863 176.870 0.067 0.000 1.035 72 L CA 0.370 55.218 54.840 0.014 0.000 0.806 72 L CB 1.729 43.694 42.059 -0.155 0.000 1.214 72 L HN 0.579 nan 8.230 nan 0.000 0.426 73 S N 5.446 121.207 115.700 0.101 0.000 2.462 73 S HA 0.641 5.625 4.470 0.856 0.000 0.294 73 S C -0.273 174.481 174.600 0.258 0.000 1.144 73 S CA -0.827 57.523 58.200 0.249 0.000 1.088 73 S CB 0.263 63.699 63.200 0.394 0.000 1.009 73 S HN 0.574 nan 8.310 nan 0.000 0.484 74 I N 2.362 123.043 120.570 0.185 0.000 2.488 74 I HA 0.875 5.558 4.170 0.856 0.000 0.299 74 I C 0.950 177.083 176.117 0.027 0.000 0.984 74 I CA -0.127 61.230 61.300 0.095 0.000 1.250 74 I CB 0.931 38.845 38.000 -0.143 0.000 1.389 74 I HN 0.858 nan 8.210 nan 0.000 0.488 75 G N 3.541 112.227 108.800 -0.189 0.000 2.650 75 G HA2 0.266 4.740 3.960 0.856 0.000 0.264 75 G HA3 0.266 4.740 3.960 0.856 0.000 0.264 75 G C 0.425 174.856 174.900 -0.781 0.000 1.263 75 G CA 0.009 44.385 45.100 -1.208 0.000 0.960 75 G HN 2.537 nan 8.290 nan 0.000 0.548 76 G N -1.700 106.716 108.800 -0.639 0.000 2.462 76 G HA2 0.396 4.870 3.960 0.856 0.000 0.685 76 G HA3 0.396 4.870 3.960 0.856 0.000 0.685 76 G C -1.556 173.057 174.900 -0.478 0.000 1.295 76 G CA 0.506 44.859 45.100 -1.245 0.000 0.941 76 G HN 1.093 nan 8.290 nan 0.000 0.554 77 P HA 0.080 nan 4.420 nan 0.000 0.220 77 P C 0.584 177.865 177.300 -0.032 0.000 1.148 77 P CA 1.795 64.780 63.100 -0.191 0.000 0.803 77 P CB -0.052 31.525 31.700 -0.205 0.000 0.782 78 K N -2.544 117.847 120.400 -0.016 0.000 2.536 78 K HA 0.747 5.581 4.320 0.856 0.000 0.269 78 K C -0.643 176.041 176.600 0.140 0.000 0.965 78 K CA -1.042 55.281 56.287 0.060 0.000 0.860 78 K CB 1.977 34.486 32.500 0.015 0.000 1.423 78 K HN 0.005 nan 8.250 nan 0.000 0.438 79 G N 0.933 109.798 108.800 0.109 0.000 2.321 79 G HA2 0.129 4.603 3.960 0.856 0.000 0.339 79 G HA3 0.129 4.603 3.960 0.856 0.000 0.339 79 G C -3.175 171.737 174.900 0.020 0.000 1.518 79 G CA -1.020 44.161 45.100 0.135 0.000 0.994 79 G HN 0.400 nan 8.290 nan 0.000 0.668 80 P HA 0.308 nan 4.420 nan 0.000 0.219 80 P C -0.827 176.409 177.300 -0.106 0.000 1.832 80 P CA -0.174 62.871 63.100 -0.091 0.000 1.014 80 P CB -0.892 30.773 31.700 -0.058 0.000 1.939 81 Y N -0.325 119.864 120.300 -0.185 0.000 2.409 81 Y HA 0.782 5.846 4.550 0.857 0.000 0.339 81 Y C 0.002 175.772 175.900 -0.218 0.000 1.033 81 Y CA -1.352 56.398 58.100 -0.582 0.000 1.094 81 Y CB 1.474 39.199 38.460 -1.227 0.000 1.210 81 Y HN 0.201 nan 8.280 nan 0.000 0.456 82 S N 2.808 118.463 115.700 -0.075 0.000 2.565 82 S HA 0.666 5.650 4.470 0.856 0.000 0.269 82 S C -1.956 172.766 174.600 0.204 0.000 1.153 82 S CA -0.879 57.392 58.200 0.118 0.000 0.835 82 S CB 1.901 65.132 63.200 0.052 0.000 1.122 82 S HN 0.795 nan 8.310 nan 0.000 0.462 83 L N 2.086 123.365 121.223 0.092 0.000 2.511 83 L HA 0.498 5.352 4.340 0.856 0.000 0.252 83 L C -0.031 176.787 176.870 -0.087 0.000 1.542 83 L CA 0.018 54.823 54.840 -0.058 0.000 0.822 83 L CB 0.742 42.551 42.059 -0.418 0.000 1.050 83 L HN 0.869 nan 8.230 nan 0.000 0.516 84 D N -1.021 119.372 120.400 -0.011 0.000 2.249 84 D HA 0.041 5.195 4.640 0.856 0.000 0.205 84 D C 0.916 177.209 176.300 -0.011 0.000 0.962 84 D CA 0.619 54.616 54.000 -0.006 0.000 0.860 84 D CB 0.636 41.443 40.800 0.012 0.000 0.955 84 D HN 0.505 nan 8.370 nan 0.000 0.505 85 S N -0.452 115.242 115.700 -0.010 0.000 2.681 85 S HA 0.371 5.354 4.470 0.856 0.000 0.299 85 S C 0.962 175.554 174.600 -0.015 0.000 1.113 85 S CA -0.809 57.387 58.200 -0.007 0.000 1.013 85 S CB 2.627 65.828 63.200 0.002 0.000 1.076 85 S HN -0.121 nan 8.310 nan 0.000 0.534 86 R N 0.758 121.253 120.500 -0.009 0.000 2.115 86 R HA -0.033 4.821 4.340 0.856 0.000 0.230 86 R C 2.387 178.685 176.300 -0.004 0.000 1.111 86 R CA 1.254 57.348 56.100 -0.010 0.000 0.976 86 R CB -0.642 29.654 30.300 -0.007 0.000 0.870 86 R HN 0.702 nan 8.270 nan 0.000 0.445 87 S N 0.812 116.513 115.700 0.003 0.000 2.383 87 S HA -0.136 4.848 4.470 0.856 0.000 0.227 87 S C 1.273 175.882 174.600 0.015 0.000 1.026 87 S CA 1.312 59.520 58.200 0.012 0.000 0.981 87 S CB -0.127 63.082 63.200 0.015 0.000 0.818 87 S HN 0.203 nan 8.310 nan 0.000 0.472 88 D N 1.595 122.001 120.400 0.010 0.000 2.104 88 D HA -0.056 5.098 4.640 0.856 0.000 0.194 88 D C 2.216 178.513 176.300 -0.004 0.000 0.994 88 D CA 1.420 55.430 54.000 0.016 0.000 0.830 88 D CB -0.681 40.136 40.800 0.028 0.000 0.959 88 D HN 0.483 nan 8.370 nan 0.000 0.452 89 A N 0.885 123.689 122.820 -0.027 0.000 1.877 89 A HA -0.247 4.587 4.320 0.856 0.000 0.216 89 A C 2.050 179.635 177.584 0.000 0.000 1.186 89 A CA 2.037 54.050 52.037 -0.039 0.000 0.620 89 A CB -0.865 18.108 19.000 -0.045 0.000 0.822 89 A HN 0.255 nan 8.150 nan 0.000 0.443 90 N N 0.292 119.001 118.700 0.014 0.000 2.069 90 N HA -0.177 5.077 4.740 0.856 0.000 0.191 90 N C 1.189 176.748 175.510 0.080 0.000 1.031 90 N CA 2.077 55.153 53.050 0.043 0.000 0.852 90 N CB -0.330 38.179 38.487 0.037 0.000 1.018 90 N HN 0.417 nan 8.380 nan 0.000 0.423 91 D N -0.147 120.290 120.400 0.062 0.000 2.097 91 D HA -0.140 5.014 4.640 0.856 0.000 0.195 91 D C 1.933 178.297 176.300 0.107 0.000 0.989 91 D CA 0.681 54.729 54.000 0.080 0.000 0.827 91 D CB -0.492 40.337 40.800 0.048 0.000 0.966 91 D HN 0.278 nan 8.370 nan 0.000 0.456 92 L N 0.800 122.054 121.223 0.050 0.000 2.056 92 L HA -0.021 4.833 4.340 0.856 0.000 0.207 92 L C 2.130 179.083 176.870 0.137 0.000 1.078 92 L CA 1.573 56.432 54.840 0.031 0.000 0.749 92 L CB -0.726 41.231 42.059 -0.171 0.000 0.901 92 L HN -0.030 nan 8.230 nan 0.000 0.433 93 A N -1.125 121.777 122.820 0.136 0.000 1.883 93 A HA -0.184 4.649 4.320 0.856 0.000 0.217 93 A C 2.296 180.104 177.584 0.373 0.000 1.186 93 A CA 2.191 54.372 52.037 0.240 0.000 0.624 93 A CB -1.174 17.938 19.000 0.187 0.000 0.822 93 A HN 0.287 nan 8.150 nan 0.000 0.444 94 V N -1.497 118.616 119.914 0.331 0.000 2.427 94 V HA -0.252 4.381 4.120 0.856 0.000 0.248 94 V C 2.329 178.574 176.094 0.252 0.000 1.051 94 V CA 2.063 64.551 62.300 0.314 0.000 1.048 94 V CB -0.897 31.070 31.823 0.241 0.000 0.666 94 V HN 0.732 nan 8.190 nan 0.000 0.456 95 Y N 0.497 120.872 120.300 0.124 0.000 2.145 95 Y HA -0.220 4.844 4.550 0.856 0.000 0.286 95 Y C 2.176 178.160 175.900 0.140 0.000 1.145 95 Y CA 1.769 59.924 58.100 0.091 0.000 1.148 95 Y CB -0.240 38.267 38.460 0.079 0.000 0.981 95 Y HN 0.159 nan 8.280 nan 0.000 0.507 96 L N -1.313 120.054 121.223 0.241 0.000 2.046 96 L HA -0.208 4.646 4.340 0.856 0.000 0.208 96 L C 2.314 179.273 176.870 0.149 0.000 1.077 96 L CA 1.421 56.404 54.840 0.238 0.000 0.747 96 L CB -0.873 41.307 42.059 0.201 0.000 0.896 96 L HN 0.246 nan 8.230 nan 0.000 0.432 97 F N 1.283 121.199 119.950 -0.056 0.000 2.046 97 F HA -0.259 4.782 4.527 0.856 0.000 0.297 97 F C 2.479 178.133 175.800 -0.242 0.000 1.123 97 F CA 1.745 59.618 58.000 -0.212 0.000 1.199 97 F CB -0.589 38.158 39.000 -0.421 0.000 0.972 97 F HN 0.114 nan 8.300 nan 0.000 0.474 98 N N -0.034 118.517 118.700 -0.248 0.000 2.188 98 N HA -0.180 5.074 4.740 0.856 0.000 0.184 98 N C 1.339 176.599 175.510 -0.416 0.000 1.018 98 N CA 1.262 54.094 53.050 -0.363 0.000 0.858 98 N CB -0.293 38.066 38.487 -0.212 0.000 0.989 98 N HN 0.399 nan 8.380 nan 0.000 0.426 99 N N -0.484 117.901 118.700 -0.527 0.000 2.405 99 N HA 0.043 5.297 4.740 0.856 0.000 0.175 99 N C 0.585 175.529 175.510 -0.943 0.000 1.051 99 N CA 0.657 53.213 53.050 -0.824 0.000 0.899 99 N CB 0.253 37.975 38.487 -1.276 0.000 1.000 99 N HN 0.202 nan 8.380 nan 0.000 0.451 100 F N -0.628 119.155 119.950 -0.279 0.000 2.729 100 F HA 0.324 5.365 4.527 0.856 0.000 0.304 100 F C 1.749 177.450 175.800 -0.165 0.000 1.008 100 F CA -0.095 57.806 58.000 -0.166 0.000 1.188 100 F CB 0.230 39.159 39.000 -0.118 0.000 0.980 100 F HN -0.179 nan 8.300 nan 0.000 0.627 101 L N 0.001 121.170 121.223 -0.090 0.000 2.554 101 L HA 0.272 5.125 4.340 0.856 0.000 0.225 101 L C -0.009 176.713 176.870 -0.246 0.000 1.104 101 L CA 0.385 55.117 54.840 -0.180 0.000 0.866 101 L CB 0.295 42.157 42.059 -0.327 0.000 1.047 101 L HN -0.030 nan 8.230 nan 0.000 0.468 102 L N -0.408 120.584 121.223 -0.386 0.000 2.330 102 L HA 0.480 5.334 4.340 0.856 0.000 0.271 102 L C -2.200 174.526 176.870 -0.240 0.000 1.013 102 L CA -2.075 52.537 54.840 -0.380 0.000 0.816 102 L CB 1.478 43.169 42.059 -0.614 0.000 1.287 102 L HN -0.283 nan 8.230 nan 0.000 0.435 103 P HA 0.058 nan 4.420 nan 0.000 0.269 103 P C -2.471 174.734 177.300 -0.159 0.000 1.211 103 P CA -0.649 62.369 63.100 -0.136 0.000 0.781 103 P CB -0.354 31.279 31.700 -0.111 0.000 0.877 104 P HA 0.084 nan 4.420 nan 0.000 0.267 104 P C 0.720 177.944 177.300 -0.126 0.000 1.200 104 P CA 0.446 63.477 63.100 -0.115 0.000 0.772 104 P CB 0.261 31.925 31.700 -0.059 0.000 0.855 105 G N 0.475 109.211 108.800 -0.106 0.000 3.707 105 G HA2 0.045 4.519 3.960 0.856 0.000 0.286 105 G HA3 0.045 4.519 3.960 0.856 0.000 0.286 105 G C 0.435 175.341 174.900 0.009 0.000 1.112 105 G CA -0.131 44.917 45.100 -0.087 0.000 0.861 105 G HN 0.793 nan 8.290 nan 0.000 0.534 106 H N -1.291 117.741 119.070 -0.063 0.000 3.486 106 H HA -0.265 4.804 4.556 0.856 0.000 0.251 106 H C 1.794 177.096 175.328 -0.042 0.000 1.043 106 H CA 0.870 56.889 56.048 -0.048 0.000 1.205 106 H CB -0.515 29.225 29.762 -0.037 0.000 1.257 106 H HN 0.484 nan 8.280 nan 0.000 0.318 107 S N -1.339 114.391 115.700 0.049 0.000 3.171 107 S HA 0.049 5.033 4.470 0.856 0.000 0.258 107 S C 0.342 174.935 174.600 -0.011 0.000 1.083 107 S CA -0.332 57.874 58.200 0.010 0.000 0.801 107 S CB 0.789 63.996 63.200 0.012 0.000 0.831 107 S HN 0.229 nan 8.310 nan 0.000 0.462 108 E N 2.059 122.245 120.200 -0.023 0.000 2.342 108 E HA 0.316 5.179 4.350 0.856 0.000 0.257 108 E C -0.588 175.979 176.600 -0.055 0.000 1.150 108 E CA -0.137 56.244 56.400 -0.032 0.000 0.926 108 E CB 0.404 30.086 29.700 -0.030 0.000 1.074 108 E HN 0.275 nan 8.360 nan 0.000 0.449 109 N N 0.227 118.891 118.700 -0.059 0.000 2.328 109 N HA 0.322 5.576 4.740 0.856 0.000 0.299 109 N C -0.913 174.506 175.510 -0.152 0.000 1.179 109 N CA -0.559 52.439 53.050 -0.086 0.000 0.793 109 N CB 1.834 40.290 38.487 -0.052 0.000 1.366 109 N HN 0.165 nan 8.380 nan 0.000 0.493 110 R N 1.102 121.492 120.500 -0.184 0.000 2.474 110 R HA 0.360 5.213 4.340 0.856 0.000 0.295 110 R C -1.597 174.551 176.300 -0.253 0.000 0.980 110 R CA -1.397 54.515 56.100 -0.314 0.000 0.934 110 R CB 0.942 31.043 30.300 -0.331 0.000 1.101 110 R HN 0.332 nan 8.270 nan 0.000 0.469 111 P HA -0.163 nan 4.420 nan 0.000 0.214 111 P C 0.121 177.354 177.300 -0.111 0.000 1.163 111 P CA 1.545 64.464 63.100 -0.303 0.000 0.889 111 P CB 0.169 31.597 31.700 -0.454 0.000 0.790 112 F N -1.561 118.398 119.950 0.015 0.000 2.660 112 F HA 0.329 5.372 4.527 0.860 0.000 0.297 112 F C 1.738 177.529 175.800 -0.015 0.000 1.132 112 F CA -0.341 57.686 58.000 0.045 0.000 1.372 112 F CB -0.323 38.746 39.000 0.115 0.000 1.003 112 F HN 0.021 nan 8.300 nan 0.000 0.524 113 G N 1.613 110.463 108.800 0.083 0.000 2.550 113 G HA2 -0.363 4.111 3.960 0.856 0.000 0.277 113 G HA3 -0.363 4.111 3.960 0.856 0.000 0.277 113 G C 0.516 175.417 174.900 0.002 0.000 1.190 113 G CA 0.204 45.322 45.100 0.030 0.000 0.971 113 G HN 0.323 nan 8.290 nan 0.000 0.559 114 N N 2.082 120.787 118.700 0.007 0.000 2.370 114 N HA 0.424 5.677 4.740 0.856 0.000 0.198 114 N C 0.984 176.495 175.510 0.002 0.000 1.156 114 N CA 0.932 53.976 53.050 -0.010 0.000 0.839 114 N CB -0.003 38.480 38.487 -0.006 0.000 0.989 114 N HN 1.001 nan 8.380 nan 0.000 0.468 115 A N 0.307 123.148 122.820 0.036 0.000 2.483 115 A HA 0.335 5.168 4.320 0.856 0.000 0.238 115 A C 0.141 177.755 177.584 0.049 0.000 1.070 115 A CA -0.018 52.046 52.037 0.046 0.000 0.770 115 A CB 0.529 19.573 19.000 0.072 0.000 1.008 115 A HN 0.022 nan 8.150 nan 0.000 0.497 116 V N 3.803 123.739 119.914 0.036 0.000 2.407 116 V HA 0.280 4.914 4.120 0.856 0.000 0.291 116 V C -0.393 175.740 176.094 0.066 0.000 1.018 116 V CA -0.546 61.776 62.300 0.037 0.000 0.842 116 V CB 1.092 32.915 31.823 0.001 0.000 0.996 116 V HN 0.763 nan 8.190 nan 0.000 0.426 117 L N 3.398 124.687 121.223 0.110 0.000 2.466 117 L HA 0.400 5.253 4.340 0.856 0.000 0.257 117 L C 1.370 178.305 176.870 0.109 0.000 1.189 117 L CA 0.496 55.401 54.840 0.109 0.000 0.813 117 L CB 0.481 42.632 42.059 0.153 0.000 1.118 117 L HN 0.572 nan 8.230 nan 0.000 0.471 118 D N 0.450 120.921 120.400 0.118 0.000 2.339 118 D HA 0.258 5.412 4.640 0.856 0.000 0.217 118 D C 0.658 177.118 176.300 0.265 0.000 1.050 118 D CA 0.719 54.822 54.000 0.172 0.000 0.856 118 D CB 0.912 41.790 40.800 0.129 0.000 0.922 118 D HN 0.645 nan 8.370 nan 0.000 0.518 119 G N 0.154 109.095 108.800 0.234 0.000 2.324 119 G HA2 0.263 4.737 3.960 0.856 0.000 0.293 119 G HA3 0.263 4.737 3.960 0.856 0.000 0.293 119 G C -1.929 173.104 174.900 0.222 0.000 1.297 119 G CA -0.782 44.506 45.100 0.313 0.000 0.853 119 G HN -0.050 nan 8.290 nan 0.000 0.535 120 I N 1.033 121.786 120.570 0.305 0.000 2.465 120 I HA 0.421 5.105 4.170 0.856 0.000 0.291 120 I C -1.176 175.186 176.117 0.408 0.000 1.014 120 I CA -0.558 60.914 61.300 0.287 0.000 1.093 120 I CB 1.591 39.776 38.000 0.309 0.000 1.267 120 I HN 0.637 nan 8.210 nan 0.000 0.431 121 D N 5.376 125.994 120.400 0.363 0.000 2.303 121 D HA 0.397 5.550 4.640 0.856 0.000 0.236 121 D C -1.097 175.490 176.300 0.480 0.000 1.068 121 D CA -0.195 54.063 54.000 0.430 0.000 0.830 121 D CB 0.826 41.879 40.800 0.421 0.000 1.109 121 D HN 0.065 nan 8.370 nan 0.000 0.496 122 F N 2.985 123.019 119.950 0.140 0.000 2.368 122 F HA 0.201 5.241 4.527 0.855 0.000 0.362 122 F C 0.448 176.277 175.800 0.049 0.000 1.137 122 F CA -0.474 57.573 58.000 0.079 0.000 1.161 122 F CB 0.490 39.505 39.000 0.026 0.000 1.265 122 F HN 0.537 nan 8.300 nan 0.000 0.530 123 H N 3.992 123.146 119.070 0.138 0.000 2.423 123 H HA 0.371 5.441 4.556 0.856 0.000 0.227 123 H C -0.496 174.769 175.328 -0.106 0.000 1.596 123 H CA -0.425 55.670 56.048 0.078 0.000 1.207 123 H CB -0.078 29.830 29.762 0.245 0.000 1.595 123 H HN 0.218 nan 8.280 nan 0.000 0.534 124 I N 2.405 122.931 120.570 -0.074 0.000 2.322 124 I HA 0.042 4.725 4.170 0.856 0.000 0.292 124 I C 0.926 176.995 176.117 -0.079 0.000 1.060 124 I CA 0.186 61.407 61.300 -0.130 0.000 1.309 124 I CB 1.160 38.913 38.000 -0.412 0.000 1.415 124 I HN 0.627 nan 8.210 nan 0.000 0.492 125 E N 5.777 125.986 120.200 0.015 0.000 2.511 125 E HA 0.092 4.956 4.350 0.856 0.000 0.209 125 E C -0.099 176.510 176.600 0.015 0.000 0.986 125 E CA 0.245 56.642 56.400 -0.004 0.000 0.974 125 E CB 0.486 30.226 29.700 0.067 0.000 1.030 125 E HN 0.734 nan 8.360 nan 0.000 0.490 126 H N -4.408 114.675 119.070 0.021 0.000 2.981 126 H HA 0.515 5.585 4.556 0.856 0.000 0.327 126 H C 0.512 175.842 175.328 0.005 0.000 1.342 126 H CA -0.577 55.442 56.048 -0.048 0.000 1.123 126 H CB 1.109 30.781 29.762 -0.150 0.000 1.851 126 H HN 0.029 nan 8.280 nan 0.000 0.531 127 G N -0.555 108.385 108.800 0.235 0.000 2.307 127 G HA2 0.182 4.655 3.960 0.856 0.000 0.210 127 G HA3 0.182 4.655 3.960 0.856 0.000 0.210 127 G C 0.880 175.886 174.900 0.177 0.000 1.005 127 G CA 0.709 45.946 45.100 0.228 0.000 0.634 127 G HN 1.992 nan 8.290 nan 0.000 0.496 128 G N 0.041 108.930 108.800 0.149 0.000 2.698 128 G HA2 0.155 4.629 3.960 0.856 0.000 0.225 128 G HA3 0.155 4.629 3.960 0.856 0.000 0.225 128 G C -0.957 174.061 174.900 0.197 0.000 1.345 128 G CA 0.393 45.567 45.100 0.124 0.000 0.871 128 G HN 0.634 nan 8.290 nan 0.000 0.540 129 P HA -0.063 nan 4.420 nan 0.000 0.215 129 P C 1.882 179.386 177.300 0.340 0.000 1.157 129 P CA 2.829 66.064 63.100 0.225 0.000 0.874 129 P CB -0.343 31.434 31.700 0.130 0.000 0.790 130 S N -1.586 114.237 115.700 0.206 0.000 4.050 130 S HA -0.277 4.707 4.470 0.856 0.000 0.602 130 S C 0.899 175.529 174.600 0.050 0.000 2.030 130 S CA 1.328 59.593 58.200 0.109 0.000 4.208 130 S CB -1.937 61.307 63.200 0.074 0.000 0.290 130 S HN 0.205 nan 8.310 nan 0.000 0.615 131 Q N 0.174 119.926 119.800 -0.081 0.000 2.189 131 Q HA 0.360 5.213 4.340 0.856 0.000 0.221 131 Q C 1.018 176.981 176.000 -0.062 0.000 0.848 131 Q CA 0.117 55.879 55.803 -0.068 0.000 1.007 131 Q CB -0.075 28.609 28.738 -0.091 0.000 1.116 131 Q HN 0.766 nan 8.270 nan 0.000 0.481 132 Y N 0.864 121.258 120.300 0.156 0.000 2.333 132 Y HA -0.288 4.776 4.550 0.857 0.000 0.290 132 Y C 2.628 178.668 175.900 0.233 0.000 1.144 132 Y CA 1.543 59.788 58.100 0.242 0.000 1.228 132 Y CB 0.223 38.875 38.460 0.320 0.000 0.985 132 Y HN 0.233 nan 8.280 nan 0.000 0.542 133 Q N 0.524 120.478 119.800 0.256 0.000 2.050 133 Q HA -0.197 4.657 4.340 0.856 0.000 0.202 133 Q C 2.091 178.135 176.000 0.074 0.000 0.980 133 Q CA 1.629 57.511 55.803 0.131 0.000 0.840 133 Q CB -0.575 28.209 28.738 0.078 0.000 0.898 133 Q HN 0.468 nan 8.270 nan 0.000 0.424 134 L N -0.082 121.174 121.223 0.055 0.000 2.046 134 L HA -0.097 4.757 4.340 0.856 0.000 0.208 134 L C 2.079 178.966 176.870 0.028 0.000 1.077 134 L CA 1.691 56.539 54.840 0.014 0.000 0.747 134 L CB -1.003 41.054 42.059 -0.003 0.000 0.896 134 L HN 0.491 nan 8.230 nan 0.000 0.432 135 L N 0.058 121.333 121.223 0.086 0.000 1.989 135 L HA -0.152 4.702 4.340 0.856 0.000 0.211 135 L C 2.506 179.500 176.870 0.206 0.000 1.071 135 L CA 2.298 57.222 54.840 0.140 0.000 0.749 135 L CB -1.205 40.972 42.059 0.196 0.000 0.890 135 L HN 0.288 nan 8.230 nan 0.000 0.431 136 A N -0.609 122.364 122.820 0.255 0.000 1.933 136 A HA -0.212 4.622 4.320 0.856 0.000 0.218 136 A C 2.070 179.622 177.584 -0.054 0.000 1.175 136 A CA 1.758 53.840 52.037 0.076 0.000 0.628 136 A CB -0.827 18.050 19.000 -0.205 0.000 0.814 136 A HN 0.620 nan 8.150 nan 0.000 0.444 137 N N 0.254 118.916 118.700 -0.064 0.000 2.104 137 N HA -0.119 5.135 4.740 0.856 0.000 0.190 137 N C 1.575 176.985 175.510 -0.167 0.000 1.024 137 N CA 1.676 54.659 53.050 -0.111 0.000 0.853 137 N CB -0.436 37.998 38.487 -0.090 0.000 1.008 137 N HN 0.602 nan 8.380 nan 0.000 0.424 138 I N 0.409 120.871 120.570 -0.179 0.000 2.333 138 I HA -0.145 4.538 4.170 0.856 0.000 0.246 138 I C 1.957 177.749 176.117 -0.541 0.000 1.106 138 I CA 0.542 61.609 61.300 -0.388 0.000 1.411 138 I CB -0.165 37.644 38.000 -0.318 0.000 1.082 138 I HN 0.032 nan 8.210 nan 0.000 0.420 139 L N -0.108 121.028 121.223 -0.145 0.000 2.046 139 L HA -0.218 4.636 4.340 0.856 0.000 0.208 139 L C 2.740 179.682 176.870 0.119 0.000 1.077 139 L CA 1.313 56.237 54.840 0.140 0.000 0.747 139 L CB -0.569 41.716 42.059 0.377 0.000 0.896 139 L HN 0.225 nan 8.230 nan 0.000 0.432 140 S N -0.971 114.702 115.700 -0.045 0.000 2.382 140 S HA -0.222 4.762 4.470 0.856 0.000 0.228 140 S C 2.308 176.826 174.600 -0.136 0.000 1.027 140 S CA 1.675 59.808 58.200 -0.113 0.000 0.991 140 S CB -0.170 62.938 63.200 -0.154 0.000 0.823 140 S HN 0.426 nan 8.310 nan 0.000 0.469 141 S N -0.109 115.466 115.700 -0.209 0.000 2.370 141 S HA -0.057 4.926 4.470 0.856 0.000 0.226 141 S C 1.572 176.105 174.600 -0.111 0.000 1.033 141 S CA 1.441 59.513 58.200 -0.213 0.000 1.011 141 S CB -0.672 62.328 63.200 -0.334 0.000 0.852 141 S HN 0.707 nan 8.310 nan 0.000 0.457 142 F N 1.059 120.942 119.950 -0.110 0.000 2.171 142 F HA -0.017 5.023 4.527 0.856 0.000 0.300 142 F C 2.775 178.598 175.800 0.038 0.000 1.090 142 F CA 1.040 58.943 58.000 -0.162 0.000 1.293 142 F CB -0.223 38.465 39.000 -0.521 0.000 1.013 142 F HN 0.169 nan 8.300 nan 0.000 0.486 143 R N 0.946 121.511 120.500 0.109 0.000 2.105 143 R HA -0.165 4.689 4.340 0.856 0.000 0.239 143 R C 1.912 178.168 176.300 -0.073 0.000 1.135 143 R CA 1.193 57.154 56.100 -0.232 0.000 0.967 143 R CB -0.353 29.619 30.300 -0.546 0.000 0.861 143 R HN 0.322 nan 8.270 nan 0.000 0.442 144 L N -0.316 120.885 121.223 -0.036 0.000 2.554 144 L HA 0.076 4.930 4.340 0.856 0.000 0.226 144 L C 1.696 178.585 176.870 0.032 0.000 1.137 144 L CA 0.393 55.221 54.840 -0.019 0.000 0.863 144 L CB 0.183 42.219 42.059 -0.038 0.000 0.985 144 L HN 0.240 nan 8.230 nan 0.000 0.451 145 A N -1.198 121.676 122.820 0.090 0.000 2.348 145 A HA 0.496 5.330 4.320 0.856 0.000 0.224 145 A C 1.565 179.230 177.584 0.134 0.000 1.227 145 A CA 0.637 52.747 52.037 0.121 0.000 0.885 145 A CB 0.154 19.264 19.000 0.182 0.000 0.933 145 A HN 0.417 nan 8.150 nan 0.000 0.506 146 G N -1.546 107.331 108.800 0.127 0.000 2.545 146 G HA2 -0.155 4.319 3.960 0.856 0.000 0.195 146 G HA3 -0.155 4.319 3.960 0.856 0.000 0.195 146 G C 0.342 175.337 174.900 0.159 0.000 1.009 146 G CA 0.061 45.233 45.100 0.121 0.000 0.703 146 G HN 0.481 nan 8.290 nan 0.000 0.479 147 T N 2.347 117.063 114.554 0.270 0.000 2.738 147 T HA 0.443 5.307 4.350 0.856 0.000 0.293 147 T C -0.045 174.840 174.700 0.308 0.000 0.913 147 T CA 0.174 62.497 62.100 0.373 0.000 1.103 147 T CB 1.402 70.704 68.868 0.723 0.000 0.880 147 T HN 0.319 nan 8.240 nan 0.000 0.526 148 E N 3.518 123.847 120.200 0.215 0.000 2.003 148 E HA 0.406 5.270 4.350 0.856 0.000 0.279 148 E C -0.525 176.200 176.600 0.209 0.000 1.132 148 E CA -0.372 56.088 56.400 0.100 0.000 0.888 148 E CB 0.154 29.902 29.700 0.080 0.000 1.056 148 E HN 0.622 nan 8.360 nan 0.000 0.399 149 F N 0.777 120.803 119.950 0.128 0.000 2.686 149 F HA 0.760 5.800 4.527 0.855 0.000 0.311 149 F C -0.989 174.894 175.800 0.138 0.000 1.128 149 F CA -1.470 56.614 58.000 0.139 0.000 0.946 149 F CB 0.707 39.809 39.000 0.170 0.000 1.336 149 F HN 0.182 nan 8.300 nan 0.000 0.457 150 A N 1.760 124.811 122.820 0.385 0.000 2.295 150 A HA 0.824 5.658 4.320 0.856 0.000 0.318 150 A C -1.266 176.536 177.584 0.363 0.000 1.134 150 A CA -0.797 51.397 52.037 0.262 0.000 0.827 150 A CB 0.933 20.085 19.000 0.254 0.000 1.136 150 A HN 0.819 nan 8.150 nan 0.000 0.493 151 L N 1.868 123.233 121.223 0.237 0.000 2.356 151 L HA 0.583 5.437 4.340 0.856 0.000 0.277 151 L C 0.286 177.324 176.870 0.280 0.000 0.996 151 L CA -0.389 54.629 54.840 0.297 0.000 0.822 151 L CB 2.187 44.331 42.059 0.143 0.000 1.256 151 L HN 0.984 nan 8.230 nan 0.000 0.413 152 T N 0.165 114.853 114.554 0.223 0.000 2.907 152 T HA 0.934 5.798 4.350 0.856 0.000 0.290 152 T C -0.682 173.784 174.700 -0.389 0.000 1.066 152 T CA -0.775 61.221 62.100 -0.173 0.000 1.012 152 T CB 2.533 71.155 68.868 -0.411 0.000 1.184 152 T HN 0.672 nan 8.240 nan 0.000 0.522 153 A N -0.065 122.261 122.820 -0.823 0.000 2.572 153 A HA 0.887 5.721 4.320 0.856 0.000 0.295 153 A C -0.595 176.668 177.584 -0.536 0.000 1.072 153 A CA -0.699 50.864 52.037 -0.790 0.000 0.691 153 A CB 1.347 19.417 19.000 -1.551 0.000 1.291 153 A HN 1.787 nan 8.150 nan 0.000 0.404 154 A N 2.756 125.421 122.820 -0.257 0.000 3.105 154 A HA 0.691 5.525 4.320 0.856 0.000 0.336 154 A C -2.704 174.653 177.584 -0.378 0.000 1.042 154 A CA -1.328 50.611 52.037 -0.163 0.000 0.851 154 A CB 0.025 19.071 19.000 0.077 0.000 1.068 154 A HN 0.526 nan 8.150 nan 0.000 0.477 155 P HA 0.161 nan 4.420 nan 0.000 0.274 155 P C -0.305 176.730 177.300 -0.442 0.000 1.237 155 P CA -0.031 62.860 63.100 -0.348 0.000 0.793 155 P CB 0.806 32.359 31.700 -0.244 0.000 0.977 156 Q N -0.003 119.606 119.800 -0.318 0.000 2.500 156 Q HA 0.098 4.952 4.340 0.856 0.000 0.215 156 Q C 1.246 177.084 176.000 -0.270 0.000 1.062 156 Q CA -0.223 55.380 55.803 -0.333 0.000 0.996 156 Q CB 0.152 28.767 28.738 -0.204 0.000 1.239 156 Q HN 0.575 nan 8.270 nan 0.000 0.578 157 c N -2.237 116.217 118.600 -0.244 0.000 2.626 157 c HA 0.303 5.387 4.570 0.856 0.000 0.266 157 c C 0.703 175.038 174.090 0.409 0.000 1.317 157 c CA -0.835 55.418 56.329 -0.125 0.000 1.716 157 c CB -0.912 41.450 42.510 -0.247 0.000 1.819 157 c HN 0.352 nan 8.230 nan 0.000 0.578 158 V N 1.497 121.579 119.914 0.281 0.000 2.461 158 V HA 0.219 4.853 4.120 0.856 0.000 0.275 158 V C -0.426 175.814 176.094 0.243 0.000 1.047 158 V CA -0.109 62.342 62.300 0.251 0.000 0.955 158 V CB 0.181 32.069 31.823 0.109 0.000 0.988 158 V HN 0.498 nan 8.190 nan 0.000 0.471 159 Y N 7.818 128.090 120.300 -0.047 0.000 2.320 159 Y HA 0.594 5.658 4.550 0.856 0.000 0.334 159 Y C -1.690 174.065 175.900 -0.243 0.000 1.055 159 Y CA -2.241 55.615 58.100 -0.408 0.000 1.143 159 Y CB 1.527 39.444 38.460 -0.905 0.000 1.193 159 Y HN 0.533 nan 8.280 nan 0.000 0.477 160 P HA 0.119 nan 4.420 nan 0.000 0.277 160 P C -1.361 175.694 177.300 -0.410 0.000 1.240 160 P CA -0.373 62.091 63.100 -1.060 0.000 0.798 160 P CB 1.064 32.277 31.700 -0.812 0.000 0.979 161 D N 2.236 122.485 120.400 -0.252 0.000 2.425 161 D HA 0.032 5.186 4.640 0.856 0.000 0.247 161 D C -1.099 175.159 176.300 -0.070 0.000 1.147 161 D CA -1.380 52.598 54.000 -0.037 0.000 0.879 161 D CB 0.666 41.513 40.800 0.077 0.000 1.179 161 D HN 0.170 nan 8.370 nan 0.000 0.456 162 P HA -0.119 nan 4.420 nan 0.000 0.220 162 P C 0.404 177.701 177.300 -0.005 0.000 1.148 162 P CA 0.972 64.054 63.100 -0.029 0.000 0.803 162 P CB 0.315 32.006 31.700 -0.016 0.000 0.782 163 N N -0.670 118.025 118.700 -0.009 0.000 2.402 163 N HA 0.097 5.351 4.740 0.856 0.000 0.174 163 N C 1.569 177.088 175.510 0.016 0.000 1.027 163 N CA 0.764 53.817 53.050 0.006 0.000 0.891 163 N CB 0.165 38.632 38.487 -0.033 0.000 1.016 163 N HN 0.238 nan 8.380 nan 0.000 0.439 164 L N -0.495 120.729 121.223 0.001 0.000 2.920 164 L HA 0.327 5.181 4.340 0.856 0.000 0.257 164 L C 2.069 178.969 176.870 0.051 0.000 1.150 164 L CA -0.118 54.746 54.840 0.040 0.000 0.959 164 L CB 0.420 42.471 42.059 -0.013 0.000 1.321 164 L HN 0.006 nan 8.230 nan 0.000 0.555 165 G N 1.036 109.828 108.800 -0.013 0.000 2.513 165 G HA2 -0.349 4.125 3.960 0.856 0.000 0.219 165 G HA3 -0.349 4.125 3.960 0.856 0.000 0.219 165 G C 1.650 176.528 174.900 -0.037 0.000 1.160 165 G CA 1.894 46.942 45.100 -0.087 0.000 0.767 165 G HN 0.417 nan 8.290 nan 0.000 0.571 166 T N -1.010 113.543 114.554 -0.001 0.000 2.904 166 T HA -0.014 4.850 4.350 0.856 0.000 0.267 166 T C 2.282 177.009 174.700 0.045 0.000 1.059 166 T CA 1.309 63.417 62.100 0.014 0.000 1.137 166 T CB -0.265 68.616 68.868 0.023 0.000 0.879 166 T HN 0.060 nan 8.240 nan 0.000 0.467 167 V N 1.353 121.324 119.914 0.096 0.000 2.453 167 V HA 0.008 4.642 4.120 0.856 0.000 0.247 167 V C 2.633 178.811 176.094 0.139 0.000 1.048 167 V CA 1.133 63.501 62.300 0.113 0.000 1.049 167 V CB -0.694 31.260 31.823 0.218 0.000 0.672 167 V HN 0.461 nan 8.190 nan 0.000 0.457 168 I N 0.728 121.433 120.570 0.225 0.000 2.286 168 I HA -0.248 4.436 4.170 0.856 0.000 0.248 168 I C 2.205 178.401 176.117 0.133 0.000 1.115 168 I CA 1.775 63.238 61.300 0.272 0.000 1.392 168 I CB -0.596 37.541 38.000 0.228 0.000 1.065 168 I HN 0.399 nan 8.210 nan 0.000 0.418 169 N N 0.351 119.091 118.700 0.068 0.000 2.348 169 N HA -0.176 5.078 4.740 0.856 0.000 0.185 169 N C 1.779 177.294 175.510 0.010 0.000 1.019 169 N CA 1.257 54.328 53.050 0.036 0.000 0.880 169 N CB -0.065 38.428 38.487 0.010 0.000 0.965 169 N HN 0.378 nan 8.380 nan 0.000 0.437 170 S N 0.268 115.959 115.700 -0.016 0.000 2.555 170 S HA 0.171 5.155 4.470 0.856 0.000 0.230 170 S C 1.240 175.794 174.600 -0.077 0.000 0.978 170 S CA 0.445 58.610 58.200 -0.058 0.000 0.934 170 S CB 0.025 63.166 63.200 -0.099 0.000 0.766 170 S HN 0.359 nan 8.310 nan 0.000 0.533 171 A N -0.241 122.549 122.820 -0.050 0.000 2.899 171 A HA -0.216 4.618 4.320 0.856 0.000 0.257 171 A C 1.482 178.992 177.584 -0.123 0.000 1.335 171 A CA 1.364 53.375 52.037 -0.043 0.000 0.924 171 A CB -3.065 15.919 19.000 -0.027 0.000 1.105 171 A HN 0.646 nan 8.150 nan 0.000 0.765 172 T N -1.539 112.847 114.554 -0.280 0.000 3.023 172 T HA 0.291 5.155 4.350 0.856 0.000 0.266 172 T C 0.408 174.830 174.700 -0.463 0.000 1.093 172 T CA 1.059 62.902 62.100 -0.428 0.000 1.129 172 T CB -0.400 68.103 68.868 -0.608 0.000 0.899 172 T HN 0.457 nan 8.240 nan 0.000 0.491 173 F N 1.889 121.755 119.950 -0.140 0.000 2.396 173 F HA 0.312 5.353 4.527 0.856 0.000 0.343 173 F C 1.405 177.133 175.800 -0.120 0.000 1.104 173 F CA -0.915 56.987 58.000 -0.165 0.000 1.161 173 F CB 0.880 39.752 39.000 -0.213 0.000 1.146 173 F HN 0.008 nan 8.300 nan 0.000 0.522 174 D N 1.818 122.264 120.400 0.077 0.000 2.183 174 D HA 0.088 5.241 4.640 0.856 0.000 0.203 174 D C 0.516 176.817 176.300 0.002 0.000 0.969 174 D CA 0.913 54.933 54.000 0.033 0.000 0.842 174 D CB 0.292 41.116 40.800 0.041 0.000 0.957 174 D HN 0.468 nan 8.370 nan 0.000 0.484 175 A N 0.018 122.768 122.820 -0.116 0.000 2.606 175 A HA 0.616 5.450 4.320 0.856 0.000 0.293 175 A C -1.498 175.749 177.584 -0.562 0.000 1.082 175 A CA -0.578 51.305 52.037 -0.256 0.000 0.685 175 A CB 1.790 20.578 19.000 -0.353 0.000 1.284 175 A HN -0.030 nan 8.150 nan 0.000 0.408 176 I N 0.580 120.845 120.570 -0.509 0.000 2.569 176 I HA 0.383 5.067 4.170 0.856 0.000 0.290 176 I C -1.759 174.065 176.117 -0.489 0.000 1.088 176 I CA -0.175 60.748 61.300 -0.629 0.000 1.047 176 I CB 1.780 39.606 38.000 -0.290 0.000 1.237 176 I HN 0.877 nan 8.210 nan 0.000 0.421 177 W N 6.164 127.366 121.300 -0.163 0.000 2.336 177 W HA 0.636 5.812 4.660 0.860 0.000 0.315 177 W C -0.673 175.676 176.519 -0.284 0.000 1.016 177 W CA -1.196 56.084 57.345 -0.108 0.000 1.318 177 W CB 0.174 29.580 29.460 -0.091 0.000 1.247 177 W HN 0.005 nan 8.180 nan 0.000 0.414 178 V N 3.965 123.711 119.914 -0.280 0.000 2.555 178 V HA 0.044 4.678 4.120 0.856 0.000 0.286 178 V C 0.528 176.171 176.094 -0.751 0.000 1.044 178 V CA -0.532 61.274 62.300 -0.824 0.000 1.026 178 V CB 0.648 31.586 31.823 -1.476 0.000 0.981 178 V HN 0.540 nan 8.190 nan 0.000 0.480 179 Q N 4.198 123.536 119.800 -0.770 0.000 2.369 179 Q HA 0.282 5.136 4.340 0.856 0.000 0.247 179 Q C -0.844 174.610 176.000 -0.909 0.000 1.083 179 Q CA -0.027 55.253 55.803 -0.872 0.000 0.905 179 Q CB 0.247 28.261 28.738 -1.206 0.000 1.305 179 Q HN 0.662 nan 8.270 nan 0.000 0.465 180 F N 4.265 124.022 119.950 -0.322 0.000 2.669 180 F HA 0.177 5.217 4.527 0.855 0.000 0.353 180 F C -0.461 175.415 175.800 0.127 0.000 1.192 180 F CA -0.531 57.393 58.000 -0.126 0.000 1.317 180 F CB -0.556 38.341 39.000 -0.171 0.000 1.652 180 F HN 0.388 nan 8.300 nan 0.000 0.608 181 Y N -2.984 117.370 120.300 0.090 0.000 2.741 181 Y HA 0.346 5.410 4.550 0.857 0.000 0.339 181 Y C 0.223 176.137 175.900 0.023 0.000 1.226 181 Y CA -2.335 55.824 58.100 0.099 0.000 1.072 181 Y CB 0.423 38.946 38.460 0.106 0.000 1.331 181 Y HN -0.019 nan 8.280 nan 0.000 0.453 182 N N 0.477 119.312 118.700 0.225 0.000 2.708 182 N HA -0.242 5.012 4.740 0.856 0.000 0.251 182 N C -1.061 174.469 175.510 0.034 0.000 1.123 182 N CA 1.454 54.566 53.050 0.103 0.000 0.739 182 N CB -1.086 37.441 38.487 0.066 0.000 1.113 182 N HN 0.823 nan 8.380 nan 0.000 0.561 183 N N -0.948 117.783 118.700 0.053 0.000 2.655 183 N HA 0.255 5.509 4.740 0.856 0.000 0.277 183 N C -2.408 173.151 175.510 0.081 0.000 1.177 183 N CA -1.201 51.876 53.050 0.046 0.000 0.882 183 N CB 1.510 40.007 38.487 0.017 0.000 1.481 183 N HN -0.263 nan 8.380 nan 0.000 0.547 184 P HA -0.048 nan 4.420 nan 0.000 0.225 184 P C 1.055 178.399 177.300 0.074 0.000 1.148 184 P CA 0.854 63.996 63.100 0.070 0.000 0.779 184 P CB 0.521 32.249 31.700 0.046 0.000 0.780 185 Q N -1.107 118.738 119.800 0.075 0.000 2.364 185 Q HA -0.066 4.788 4.340 0.856 0.000 0.207 185 Q C 1.328 177.401 176.000 0.122 0.000 0.970 185 Q CA 1.283 57.135 55.803 0.082 0.000 0.888 185 Q CB -0.467 28.314 28.738 0.071 0.000 0.951 185 Q HN 0.408 nan 8.270 nan 0.000 0.469 186 c N -2.325 116.371 118.600 0.159 0.000 3.722 186 c HA 0.532 5.616 4.570 0.856 0.000 0.279 186 c C 0.825 175.116 174.090 0.334 0.000 1.819 186 c CA -0.594 55.886 56.329 0.251 0.000 1.744 186 c CB -0.559 42.129 42.510 0.296 0.000 3.247 186 c HN 0.154 nan 8.230 nan 0.000 0.549 187 S N -0.809 115.046 115.700 0.258 0.000 2.704 187 S HA 0.683 5.667 4.470 0.856 0.000 0.296 187 S C -0.981 173.774 174.600 0.259 0.000 1.138 187 S CA -0.466 57.925 58.200 0.318 0.000 0.875 187 S CB 1.022 64.428 63.200 0.343 0.000 1.151 187 S HN 0.408 nan 8.310 nan 0.000 0.500 188 Y N 1.946 122.356 120.300 0.184 0.000 2.597 188 Y HA 0.440 5.505 4.550 0.859 0.000 0.336 188 Y C 0.272 176.236 175.900 0.107 0.000 1.216 188 Y CA 1.373 59.542 58.100 0.114 0.000 1.463 188 Y CB 0.364 38.883 38.460 0.098 0.000 1.303 188 Y HN 1.056 nan 8.280 nan 0.000 0.576 189 S N 2.778 118.042 115.700 -0.727 0.000 2.560 189 S HA 0.400 5.383 4.470 0.856 0.000 0.283 189 S C -0.264 174.015 174.600 -0.534 0.000 1.141 189 S CA -0.136 57.771 58.200 -0.487 0.000 0.902 189 S CB 0.817 63.923 63.200 -0.156 0.000 1.104 189 S HN 1.110 nan 8.310 nan 0.000 0.454 190 S N 1.933 117.427 115.700 -0.343 0.000 3.127 190 S HA -0.114 4.870 4.470 0.856 0.000 0.281 190 S C 1.258 175.766 174.600 -0.153 0.000 1.293 190 S CA 1.627 59.720 58.200 -0.178 0.000 1.156 190 S CB -1.798 61.334 63.200 -0.114 0.000 1.389 190 S HN 2.676 nan 8.310 nan 0.000 0.672 191 G N 1.050 109.689 108.800 -0.268 0.000 2.225 191 G HA2 -0.275 4.199 3.960 0.856 0.000 0.264 191 G HA3 -0.275 4.199 3.960 0.856 0.000 0.264 191 G C -0.452 174.473 174.900 0.042 0.000 1.060 191 G CA 0.368 45.506 45.100 0.064 0.000 0.833 191 G HN 0.925 nan 8.290 nan 0.000 0.498 192 N N -0.541 118.061 118.700 -0.163 0.000 2.675 192 N HA 0.595 5.849 4.740 0.856 0.000 0.254 192 N C 0.703 176.165 175.510 -0.079 0.000 1.224 192 N CA 0.391 53.401 53.050 -0.067 0.000 0.777 192 N CB 0.706 39.140 38.487 -0.088 0.000 1.256 192 N HN 0.581 nan 8.380 nan 0.000 0.531 193 A N 1.802 124.646 122.820 0.039 0.000 2.259 193 A HA 0.042 4.875 4.320 0.856 0.000 0.208 193 A C 1.685 179.256 177.584 -0.022 0.000 1.201 193 A CA 0.303 52.352 52.037 0.020 0.000 0.824 193 A CB -0.362 18.447 19.000 -0.319 0.000 0.838 193 A HN 0.764 nan 8.150 nan 0.000 0.485 194 E N 0.682 120.881 120.200 -0.002 0.000 2.038 194 E HA -0.196 4.667 4.350 0.856 0.000 0.195 194 E C 2.051 178.676 176.600 0.041 0.000 1.000 194 E CA 1.398 57.809 56.400 0.018 0.000 0.803 194 E CB -0.268 29.447 29.700 0.025 0.000 0.750 194 E HN 0.536 nan 8.360 nan 0.000 0.448 195 A N 0.888 123.737 122.820 0.049 0.000 1.940 195 A HA -0.178 4.656 4.320 0.856 0.000 0.219 195 A C 2.168 179.826 177.584 0.124 0.000 1.176 195 A CA 1.508 53.596 52.037 0.084 0.000 0.631 195 A CB -0.700 18.349 19.000 0.080 0.000 0.814 195 A HN 0.424 nan 8.150 nan 0.000 0.446 196 L N -0.768 120.517 121.223 0.104 0.000 2.027 196 L HA -0.082 4.772 4.340 0.856 0.000 0.206 196 L C 2.499 179.397 176.870 0.046 0.000 1.074 196 L CA 2.135 57.020 54.840 0.076 0.000 0.745 196 L CB -0.430 41.665 42.059 0.061 0.000 0.898 196 L HN 0.426 nan 8.230 nan 0.000 0.433 197 M N -0.441 119.186 119.600 0.044 0.000 2.159 197 M HA -0.179 4.814 4.480 0.856 0.000 0.263 197 M C 1.846 178.242 176.300 0.160 0.000 1.063 197 M CA 1.458 56.816 55.300 0.098 0.000 1.110 197 M CB -0.570 32.055 32.600 0.043 0.000 1.374 197 M HN 0.334 nan 8.290 nan 0.000 0.411 198 N N 0.710 119.483 118.700 0.122 0.000 2.188 198 N HA -0.055 5.199 4.740 0.856 0.000 0.184 198 N C 1.723 177.325 175.510 0.154 0.000 1.018 198 N CA 1.615 54.730 53.050 0.108 0.000 0.858 198 N CB -0.340 38.196 38.487 0.081 0.000 0.989 198 N HN 0.339 nan 8.380 nan 0.000 0.426 199 A N 1.210 124.183 122.820 0.256 0.000 1.872 199 A HA -0.121 4.713 4.320 0.856 0.000 0.214 199 A C 2.051 179.973 177.584 0.564 0.000 1.187 199 A CA 0.858 53.157 52.037 0.437 0.000 0.614 199 A CB -1.115 18.259 19.000 0.623 0.000 0.826 199 A HN 0.586 nan 8.150 nan 0.000 0.442 200 W N 1.209 122.672 121.300 0.271 0.000 2.318 200 W HA -0.262 4.914 4.660 0.859 0.000 0.313 200 W C 2.082 178.712 176.519 0.186 0.000 1.221 200 W CA 2.004 59.481 57.345 0.220 0.000 1.266 200 W CB -0.306 29.117 29.460 -0.063 0.000 1.150 200 W HN 0.322 nan 8.180 nan 0.000 0.496 201 R N 0.169 120.592 120.500 -0.128 0.000 2.081 201 R HA -0.219 4.635 4.340 0.856 0.000 0.235 201 R C 2.323 178.441 176.300 -0.303 0.000 1.131 201 R CA 2.103 58.027 56.100 -0.293 0.000 0.960 201 R CB -0.746 29.505 30.300 -0.081 0.000 0.856 201 R HN 0.287 nan 8.270 nan 0.000 0.436 202 E N -0.169 119.912 120.200 -0.199 0.000 2.051 202 E HA -0.213 4.651 4.350 0.856 0.000 0.192 202 E C 1.617 177.914 176.600 -0.504 0.000 0.991 202 E CA 1.367 57.556 56.400 -0.353 0.000 0.799 202 E CB -0.091 29.401 29.700 -0.346 0.000 0.748 202 E HN 0.333 nan 8.360 nan 0.000 0.449 203 W N 0.871 121.968 121.300 -0.338 0.000 2.355 203 W HA -0.180 4.995 4.660 0.859 0.000 0.309 203 W C 2.942 179.220 176.519 -0.402 0.000 1.206 203 W CA 1.773 58.947 57.345 -0.285 0.000 1.284 203 W CB -0.519 28.934 29.460 -0.011 0.000 1.145 203 W HN 0.198 nan 8.180 nan 0.000 0.502 204 S N -0.374 115.043 115.700 -0.473 0.000 2.423 204 S HA -0.184 4.799 4.470 0.856 0.000 0.231 204 S C 1.648 176.012 174.600 -0.393 0.000 1.014 204 S CA 1.492 59.309 58.200 -0.638 0.000 0.965 204 S CB -0.596 61.821 63.200 -1.306 0.000 0.785 204 S HN 0.259 nan 8.310 nan 0.000 0.495 205 M N 0.545 119.936 119.600 -0.349 0.000 2.357 205 M HA 0.176 5.169 4.480 0.856 0.000 0.266 205 M C 2.134 178.325 176.300 -0.182 0.000 1.095 205 M CA 1.022 56.193 55.300 -0.215 0.000 1.156 205 M CB -0.168 32.313 32.600 -0.199 0.000 1.365 205 M HN 0.256 nan 8.290 nan 0.000 0.447 206 K N 0.427 120.638 120.400 -0.316 0.000 2.308 206 K HA 0.277 5.111 4.320 0.856 0.000 0.197 206 K C 0.610 177.134 176.600 -0.126 0.000 1.049 206 K CA -0.008 56.094 56.287 -0.308 0.000 0.991 206 K CB 0.357 32.463 32.500 -0.658 0.000 0.836 206 K HN 0.142 nan 8.250 nan 0.000 0.500 207 A N 2.351 125.132 122.820 -0.064 0.000 2.524 207 A HA 0.044 4.877 4.320 0.856 0.000 0.250 207 A C -0.196 177.461 177.584 0.121 0.000 1.078 207 A CA 0.044 52.177 52.037 0.159 0.000 0.761 207 A CB -0.031 19.180 19.000 0.351 0.000 1.012 207 A HN 0.230 nan 8.150 nan 0.000 0.500 208 R N 2.161 122.738 120.500 0.128 0.000 3.268 208 R HA 0.263 5.117 4.340 0.856 0.000 0.217 208 R C -0.171 176.189 176.300 0.100 0.000 1.568 208 R CA 0.183 56.339 56.100 0.093 0.000 1.322 208 R CB -0.091 30.248 30.300 0.066 0.000 1.280 208 R HN 0.696 nan 8.270 nan 0.000 0.667 209 T N -0.705 113.911 114.554 0.104 0.000 2.853 209 T HA 0.184 5.048 4.350 0.856 0.000 0.311 209 T C 0.428 175.185 174.700 0.095 0.000 1.307 209 T CA -0.794 61.364 62.100 0.096 0.000 1.019 209 T CB 1.348 70.279 68.868 0.105 0.000 1.264 209 T HN 0.146 nan 8.240 nan 0.000 0.497 210 K N 1.156 121.606 120.400 0.084 0.000 2.228 210 K HA 0.232 5.066 4.320 0.856 0.000 0.202 210 K C 0.219 176.881 176.600 0.102 0.000 1.051 210 K CA 0.968 57.313 56.287 0.097 0.000 0.960 210 K CB 0.128 32.677 32.500 0.081 0.000 0.743 210 K HN 0.316 nan 8.250 nan 0.000 0.458 211 K N 0.690 121.145 120.400 0.093 0.000 2.507 211 K HA 0.348 5.182 4.320 0.856 0.000 0.251 211 K C -1.092 175.582 176.600 0.123 0.000 0.943 211 K CA -0.633 55.703 56.287 0.082 0.000 0.794 211 K CB 2.712 35.286 32.500 0.125 0.000 1.188 211 K HN -0.319 nan 8.250 nan 0.000 0.428 212 V N 4.156 124.143 119.914 0.121 0.000 2.448 212 V HA 0.494 5.128 4.120 0.856 0.000 0.295 212 V C -0.657 175.601 176.094 0.273 0.000 1.025 212 V CA -0.820 61.625 62.300 0.241 0.000 0.859 212 V CB 0.886 32.874 31.823 0.276 0.000 0.988 212 V HN 0.496 nan 8.190 nan 0.000 0.431 213 F N 4.043 124.095 119.950 0.171 0.000 2.458 213 F HA 0.651 5.689 4.527 0.852 0.000 0.330 213 F C -0.021 175.956 175.800 0.294 0.000 1.082 213 F CA -0.954 57.174 58.000 0.214 0.000 0.995 213 F CB 1.620 40.819 39.000 0.332 0.000 1.170 213 F HN 0.220 nan 8.300 nan 0.000 0.478 214 L N 2.382 123.872 121.223 0.445 0.000 2.265 214 L HA 0.516 5.369 4.340 0.856 0.000 0.288 214 L C 0.540 177.501 176.870 0.150 0.000 1.058 214 L CA -0.038 55.006 54.840 0.340 0.000 0.809 214 L CB 0.602 42.732 42.059 0.119 0.000 1.179 214 L HN 0.715 nan 8.230 nan 0.000 0.429 215 G N 3.243 112.095 108.800 0.086 0.000 2.322 215 G HA2 0.615 5.089 3.960 0.856 0.000 0.309 215 G HA3 0.615 5.089 3.960 0.856 0.000 0.309 215 G C -0.990 173.925 174.900 0.024 0.000 1.121 215 G CA -0.167 45.021 45.100 0.146 0.000 0.886 215 G HN 0.304 nan 8.290 nan 0.000 0.447 216 F N 2.036 122.196 119.950 0.349 0.000 2.577 216 F HA 0.493 5.533 4.527 0.855 0.000 0.318 216 F C -2.097 173.626 175.800 -0.129 0.000 1.065 216 F CA -2.326 55.763 58.000 0.149 0.000 0.929 216 F CB 3.218 42.215 39.000 -0.005 0.000 1.237 216 F HN 0.233 nan 8.300 nan 0.000 0.468 217 P HA 0.186 nan 4.420 nan 0.000 0.279 217 P C -0.386 176.862 177.300 -0.086 0.000 1.239 217 P CA -0.177 62.873 63.100 -0.083 0.000 0.789 217 P CB 1.256 32.950 31.700 -0.009 0.000 0.933 218 A N 1.716 124.510 122.820 -0.045 0.000 2.208 218 A HA 0.018 4.851 4.320 0.856 0.000 0.209 218 A C 0.607 178.328 177.584 0.229 0.000 1.161 218 A CA 1.181 53.173 52.037 -0.074 0.000 0.782 218 A CB -0.704 18.364 19.000 0.112 0.000 0.816 218 A HN 0.673 nan 8.150 nan 0.000 0.477 219 H N -2.251 116.812 119.070 -0.012 0.000 3.094 219 H HA 0.203 5.272 4.556 0.854 0.000 0.335 219 H C -2.880 172.070 175.328 -0.629 0.000 1.254 219 H CA -0.853 54.988 56.048 -0.344 0.000 1.240 219 H CB 1.702 31.294 29.762 -0.283 0.000 1.936 219 H HN -0.106 nan 8.280 nan 0.000 0.536 220 P HA -0.076 nan 4.420 nan 0.000 0.219 220 P C 0.669 177.799 177.300 -0.283 0.000 1.146 220 P CA 1.125 63.842 63.100 -0.638 0.000 0.808 220 P CB 0.395 31.697 31.700 -0.664 0.000 0.779 221 D N -1.287 118.992 120.400 -0.203 0.000 2.355 221 D HA 0.067 5.221 4.640 0.856 0.000 0.218 221 D C 1.785 177.714 176.300 -0.617 0.000 1.004 221 D CA 0.485 54.239 54.000 -0.410 0.000 0.880 221 D CB -0.222 40.196 40.800 -0.637 0.000 0.911 221 D HN 0.074 nan 8.370 nan 0.000 0.528 222 A N 0.070 122.471 122.820 -0.699 0.000 2.067 222 A HA 0.410 5.244 4.320 0.856 0.000 0.217 222 A C 1.149 178.741 177.584 0.013 0.000 1.156 222 A CA 1.001 52.735 52.037 -0.505 0.000 0.683 222 A CB 0.236 19.014 19.000 -0.370 0.000 0.808 222 A HN 0.199 nan 8.150 nan 0.000 0.455 223 A N -2.781 120.028 122.820 -0.018 0.000 2.569 223 A HA 0.585 5.419 4.320 0.856 0.000 0.290 223 A C 1.076 178.697 177.584 0.063 0.000 1.136 223 A CA 0.086 52.158 52.037 0.059 0.000 0.710 223 A CB 0.126 19.158 19.000 0.053 0.000 1.303 223 A HN 0.576 nan 8.150 nan 0.000 0.413 224 G N -0.203 108.650 108.800 0.089 0.000 2.408 224 G HA2 0.317 4.791 3.960 0.856 0.000 0.217 224 G HA3 0.317 4.791 3.960 0.856 0.000 0.217 224 G C 0.685 175.638 174.900 0.089 0.000 1.150 224 G CA 1.644 46.788 45.100 0.074 0.000 0.776 224 G HN 1.937 nan 8.290 nan 0.000 0.542 225 S N -3.914 111.866 115.700 0.133 0.000 2.615 225 S HA 0.547 5.531 4.470 0.856 0.000 0.269 225 S C 0.332 175.074 174.600 0.237 0.000 1.161 225 S CA 0.347 58.641 58.200 0.157 0.000 0.817 225 S CB 1.429 64.703 63.200 0.123 0.000 1.131 225 S HN 1.670 nan 8.310 nan 0.000 0.467 226 G N -0.232 108.730 108.800 0.269 0.000 2.179 226 G HA2 -0.207 4.267 3.960 0.856 0.000 0.220 226 G HA3 -0.207 4.267 3.960 0.856 0.000 0.220 226 G C -0.204 174.935 174.900 0.400 0.000 0.990 226 G CA -0.019 45.298 45.100 0.363 0.000 0.646 226 G HN 1.503 nan 8.290 nan 0.000 0.517 227 Y N 1.291 121.725 120.300 0.224 0.000 2.620 227 Y HA 0.551 5.613 4.550 0.854 0.000 0.330 227 Y C 0.497 176.513 175.900 0.193 0.000 1.186 227 Y CA 0.407 58.599 58.100 0.153 0.000 1.467 227 Y CB 0.420 38.910 38.460 0.050 0.000 1.262 227 Y HN 0.287 nan 8.280 nan 0.000 0.550 228 M N 10.180 129.316 119.600 -0.772 0.000 2.204 228 M HA 0.452 5.446 4.480 0.856 0.000 0.293 228 M C -2.774 172.957 176.300 -0.947 0.000 0.994 228 M CA -2.209 52.592 55.300 -0.832 0.000 0.925 228 M CB 1.771 33.870 32.600 -0.836 0.000 1.577 228 M HN 0.400 nan 8.290 nan 0.000 0.439 229 P HA 0.126 nan 4.420 nan 0.000 0.268 229 P C -2.337 174.708 177.300 -0.425 0.000 1.208 229 P CA -0.739 62.127 63.100 -0.391 0.000 0.777 229 P CB -0.001 31.595 31.700 -0.173 0.000 0.875 230 P HA -0.148 nan 4.420 nan 0.000 0.218 230 P C 0.888 177.909 177.300 -0.466 0.000 1.149 230 P CA 1.487 64.144 63.100 -0.738 0.000 0.817 230 P CB -0.025 31.110 31.700 -0.941 0.000 0.785 231 E N 0.507 120.508 120.200 -0.332 0.000 2.110 231 E HA -0.144 4.720 4.350 0.856 0.000 0.193 231 E C 1.837 178.296 176.600 -0.235 0.000 0.988 231 E CA 1.209 57.463 56.400 -0.243 0.000 0.804 231 E CB -0.771 28.814 29.700 -0.192 0.000 0.745 231 E HN 0.339 nan 8.360 nan 0.000 0.458 232 K N 0.400 120.633 120.400 -0.279 0.000 2.116 232 K HA 0.016 4.849 4.320 0.856 0.000 0.203 232 K C 2.125 178.563 176.600 -0.270 0.000 1.052 232 K CA 0.877 57.023 56.287 -0.236 0.000 0.952 232 K CB -0.064 32.272 32.500 -0.273 0.000 0.729 232 K HN -0.018 nan 8.250 nan 0.000 0.446 233 V N 2.304 121.938 119.914 -0.467 0.000 2.287 233 V HA -0.278 4.355 4.120 0.856 0.000 0.248 233 V C 2.128 177.745 176.094 -0.795 0.000 1.053 233 V CA 1.770 63.686 62.300 -0.640 0.000 1.027 233 V CB -0.397 30.972 31.823 -0.756 0.000 0.646 233 V HN 0.294 nan 8.190 nan 0.000 0.447 234 K N -0.985 119.007 120.400 -0.679 0.000 2.057 234 K HA -0.172 4.662 4.320 0.856 0.000 0.207 234 K C 2.116 178.580 176.600 -0.227 0.000 1.049 234 K CA 1.861 57.811 56.287 -0.562 0.000 0.931 234 K CB -0.300 32.056 32.500 -0.241 0.000 0.714 234 K HN 0.463 nan 8.250 nan 0.000 0.440 235 F N 0.641 120.427 119.950 -0.273 0.000 2.187 235 F HA -0.096 4.944 4.527 0.854 0.000 0.295 235 F C 2.111 177.834 175.800 -0.129 0.000 1.091 235 F CA 1.485 59.376 58.000 -0.182 0.000 1.308 235 F CB -0.083 38.791 39.000 -0.211 0.000 1.030 235 F HN 0.077 nan 8.300 nan 0.000 0.487 236 H N -1.839 117.128 119.070 -0.172 0.000 2.399 236 H HA 0.036 5.105 4.556 0.856 0.000 0.300 236 H C 2.105 177.292 175.328 -0.235 0.000 1.048 236 H CA 1.209 57.134 56.048 -0.205 0.000 1.370 236 H CB 0.301 30.004 29.762 -0.098 0.000 1.428 236 H HN 0.109 nan 8.280 nan 0.000 0.534 237 V N -0.035 119.794 119.914 -0.141 0.000 2.492 237 V HA -0.139 4.495 4.120 0.856 0.000 0.241 237 V C 1.774 177.777 176.094 -0.152 0.000 1.041 237 V CA 0.774 62.950 62.300 -0.206 0.000 1.057 237 V CB -0.309 31.367 31.823 -0.245 0.000 0.711 237 V HN 0.317 nan 8.190 nan 0.000 0.468 238 F N 0.705 120.492 119.950 -0.272 0.000 2.091 238 F HA -0.081 4.957 4.527 0.852 0.000 0.299 238 F C 0.110 175.705 175.800 -0.342 0.000 1.103 238 F CA 1.153 58.946 58.000 -0.345 0.000 1.228 238 F CB -2.666 36.200 39.000 -0.223 0.000 0.984 238 F HN 0.287 nan 8.300 nan 0.000 0.477 239 P HA -0.144 nan 4.420 nan 0.000 0.215 239 P C 1.620 178.849 177.300 -0.118 0.000 1.153 239 P CA 2.398 65.429 63.100 -0.115 0.000 0.853 239 P CB -0.181 31.425 31.700 -0.157 0.000 0.788 240 A N -0.006 122.745 122.820 -0.114 0.000 1.897 240 A HA 0.019 4.852 4.320 0.856 0.000 0.215 240 A C 2.299 179.856 177.584 -0.045 0.000 1.181 240 A CA 1.759 53.766 52.037 -0.051 0.000 0.620 240 A CB -1.570 17.424 19.000 -0.009 0.000 0.821 240 A HN 0.174 nan 8.150 nan 0.000 0.443 241 A N -0.689 121.971 122.820 -0.266 0.000 2.121 241 A HA -0.065 4.769 4.320 0.856 0.000 0.218 241 A C 1.908 179.194 177.584 -0.498 0.000 1.154 241 A CA 1.746 53.511 52.037 -0.453 0.000 0.679 241 A CB -0.306 18.065 19.000 -1.047 0.000 0.795 241 A HN 0.479 nan 8.150 nan 0.000 0.458 242 K N -0.604 119.529 120.400 -0.446 0.000 2.393 242 K HA 0.137 4.970 4.320 0.856 0.000 0.193 242 K C 1.379 177.930 176.600 -0.081 0.000 1.026 242 K CA 0.259 56.352 56.287 -0.324 0.000 1.064 242 K CB 0.200 32.519 32.500 -0.302 0.000 0.833 242 K HN 0.259 nan 8.250 nan 0.000 0.521 243 K N 0.213 120.594 120.400 -0.032 0.000 2.444 243 K HA 0.083 4.917 4.320 0.856 0.000 0.193 243 K C 0.013 176.651 176.600 0.063 0.000 1.024 243 K CA 0.100 56.405 56.287 0.030 0.000 1.077 243 K CB 0.509 33.031 32.500 0.038 0.000 0.833 243 K HN -0.084 nan 8.250 nan 0.000 0.517 244 S N 0.084 115.827 115.700 0.071 0.000 2.449 244 S HA 0.138 5.122 4.470 0.856 0.000 0.310 244 S C 0.888 175.479 174.600 -0.014 0.000 1.096 244 S CA -0.867 57.309 58.200 -0.040 0.000 1.095 244 S CB 0.475 63.696 63.200 0.035 0.000 1.007 244 S HN 0.299 nan 8.310 nan 0.000 0.474 245 Y N 3.546 123.921 120.300 0.124 0.000 2.483 245 Y HA 0.204 5.267 4.550 0.856 0.000 0.291 245 Y C 1.526 177.497 175.900 0.119 0.000 1.143 245 Y CA 0.823 58.984 58.100 0.102 0.000 1.289 245 Y CB -0.396 38.100 38.460 0.059 0.000 0.983 245 Y HN 0.536 nan 8.280 nan 0.000 0.556 246 K N 0.147 120.434 120.400 -0.188 0.000 2.374 246 K HA 0.067 4.900 4.320 0.856 0.000 0.196 246 K C -0.291 176.386 176.600 0.129 0.000 1.023 246 K CA -0.372 55.917 56.287 0.004 0.000 1.103 246 K CB -0.069 32.368 32.500 -0.106 0.000 0.848 246 K HN 0.197 nan 8.250 nan 0.000 0.528 247 F N 1.087 121.071 119.950 0.057 0.000 2.533 247 F HA 0.093 5.132 4.527 0.854 0.000 0.378 247 F C 1.124 176.846 175.800 -0.129 0.000 1.070 247 F CA -0.136 57.913 58.000 0.081 0.000 1.172 247 F CB 0.888 39.920 39.000 0.053 0.000 1.085 247 F HN -0.021 nan 8.300 nan 0.000 0.552 248 G N 3.162 111.377 108.800 -0.974 0.000 2.656 248 G HA2 0.460 4.933 3.960 0.856 0.000 0.211 248 G HA3 0.460 4.933 3.960 0.856 0.000 0.211 248 G C 0.544 174.330 174.900 -1.857 0.000 1.137 248 G CA 0.394 44.654 45.100 -1.401 0.000 0.802 248 G HN 1.354 nan 8.290 nan 0.000 0.527 249 G N -0.338 107.278 108.800 -1.974 0.000 2.270 249 G HA2 0.250 4.723 3.960 0.856 0.000 0.268 249 G HA3 0.250 4.723 3.960 0.856 0.000 0.268 249 G C -0.941 173.859 174.900 -0.167 0.000 1.312 249 G CA -0.373 44.156 45.100 -0.951 0.000 1.050 249 G HN 0.913 nan 8.290 nan 0.000 0.474 250 I N -2.578 118.205 120.570 0.355 0.000 2.957 250 I HA 0.919 5.603 4.170 0.856 0.000 0.310 250 I C -0.233 176.200 176.117 0.527 0.000 1.063 250 I CA -1.338 60.284 61.300 0.536 0.000 1.033 250 I CB 2.282 40.661 38.000 0.632 0.000 1.230 250 I HN 0.823 nan 8.210 nan 0.000 0.447 251 M N 4.859 124.696 119.600 0.395 0.000 2.535 251 M HA 0.581 5.575 4.480 0.856 0.000 0.314 251 M C -2.245 174.199 176.300 0.240 0.000 1.153 251 M CA -0.715 54.682 55.300 0.162 0.000 0.924 251 M CB 2.188 34.763 32.600 -0.041 0.000 1.710 251 M HN 0.758 nan 8.290 nan 0.000 0.451 252 L N 3.972 125.307 121.223 0.186 0.000 2.356 252 L HA 0.471 5.325 4.340 0.856 0.000 0.277 252 L C -1.197 175.827 176.870 0.256 0.000 0.996 252 L CA -0.535 54.423 54.840 0.196 0.000 0.822 252 L CB 2.103 44.264 42.059 0.170 0.000 1.256 252 L HN 0.714 nan 8.230 nan 0.000 0.413 253 W N 5.971 127.289 121.300 0.030 0.000 2.283 253 W HA 0.334 5.510 4.660 0.859 0.000 0.317 253 W C -1.262 175.294 176.519 0.061 0.000 1.042 253 W CA -0.249 57.113 57.345 0.028 0.000 1.348 253 W CB 1.307 30.664 29.460 -0.171 0.000 1.216 253 W HN 0.714 nan 8.180 nan 0.000 0.404 254 D N 1.165 121.453 120.400 -0.185 0.000 2.752 254 D HA 0.148 5.301 4.640 0.856 0.000 0.313 254 D C 0.566 176.804 176.300 -0.104 0.000 1.225 254 D CA -0.625 53.197 54.000 -0.297 0.000 0.976 254 D CB 0.871 41.136 40.800 -0.892 0.000 1.443 254 D HN 0.018 nan 8.370 nan 0.000 0.515 255 S N -1.459 114.163 115.700 -0.130 0.000 2.359 255 S HA -0.249 4.734 4.470 0.856 0.000 0.224 255 S C 1.704 176.289 174.600 -0.026 0.000 1.035 255 S CA 1.476 59.646 58.200 -0.051 0.000 1.018 255 S CB -0.782 62.418 63.200 -0.001 0.000 0.876 255 S HN 0.477 nan 8.310 nan 0.000 0.448 256 Y N 0.423 120.559 120.300 -0.274 0.000 2.069 256 Y HA -0.227 4.838 4.550 0.858 0.000 0.278 256 Y C 1.830 177.511 175.900 -0.366 0.000 1.175 256 Y CA 2.156 60.029 58.100 -0.379 0.000 1.134 256 Y CB -0.817 37.306 38.460 -0.562 0.000 0.965 256 Y HN 0.431 nan 8.280 nan 0.000 0.498 257 W N 0.061 121.276 121.300 -0.141 0.000 2.436 257 W HA -0.072 5.101 4.660 0.853 0.000 0.284 257 W C 2.254 178.733 176.519 -0.066 0.000 1.225 257 W CA 1.002 58.233 57.345 -0.191 0.000 1.271 257 W CB -0.348 29.062 29.460 -0.083 0.000 1.114 257 W HN 0.106 nan 8.180 nan 0.000 0.559 258 D N -0.605 119.915 120.400 0.201 0.000 2.178 258 D HA -0.144 5.010 4.640 0.856 0.000 0.202 258 D C 1.972 178.378 176.300 0.177 0.000 0.974 258 D CA 1.637 55.780 54.000 0.240 0.000 0.841 258 D CB -0.208 40.754 40.800 0.270 0.000 0.953 258 D HN -0.122 nan 8.370 nan 0.000 0.478 259 T N -0.632 113.966 114.554 0.072 0.000 2.720 259 T HA -0.133 4.731 4.350 0.856 0.000 0.268 259 T C 2.040 176.739 174.700 -0.002 0.000 1.037 259 T CA 1.229 63.342 62.100 0.020 0.000 1.144 259 T CB -0.308 68.519 68.868 -0.069 0.000 0.864 259 T HN -0.000 nan 8.240 nan 0.000 0.444 260 V N 1.765 121.650 119.914 -0.048 0.000 2.283 260 V HA -0.108 4.526 4.120 0.856 0.000 0.243 260 V C 2.739 178.915 176.094 0.137 0.000 1.039 260 V CA 1.993 64.282 62.300 -0.018 0.000 1.016 260 V CB -0.597 31.173 31.823 -0.088 0.000 0.650 260 V HN 0.649 nan 8.190 nan 0.000 0.449 261 S N -0.991 114.859 115.700 0.249 0.000 2.501 261 S HA -0.027 4.957 4.470 0.856 0.000 0.220 261 S C 0.954 175.691 174.600 0.228 0.000 0.997 261 S CA 0.596 58.974 58.200 0.297 0.000 0.919 261 S CB -0.357 63.095 63.200 0.419 0.000 0.778 261 S HN 0.576 nan 8.310 nan 0.000 0.523 262 N N 0.136 118.960 118.700 0.206 0.000 2.725 262 N HA -0.187 5.066 4.740 0.856 0.000 0.249 262 N C -0.006 175.620 175.510 0.195 0.000 1.103 262 N CA 0.825 53.975 53.050 0.167 0.000 0.707 262 N CB -2.393 36.155 38.487 0.101 0.000 1.043 262 N HN 0.568 nan 8.380 nan 0.000 0.553 263 F N 1.387 121.419 119.950 0.137 0.000 2.091 263 F HA -0.282 4.758 4.527 0.854 0.000 0.299 263 F C 2.462 178.324 175.800 0.103 0.000 1.103 263 F CA 2.155 60.234 58.000 0.132 0.000 1.228 263 F CB -0.207 38.907 39.000 0.190 0.000 0.984 263 F HN 0.304 nan 8.300 nan 0.000 0.477 264 S N -1.115 114.830 115.700 0.409 0.000 2.382 264 S HA -0.196 4.787 4.470 0.856 0.000 0.228 264 S C 2.136 176.762 174.600 0.044 0.000 1.027 264 S CA 1.331 59.680 58.200 0.248 0.000 0.991 264 S CB -0.941 62.388 63.200 0.215 0.000 0.823 264 S HN 0.375 nan 8.310 nan 0.000 0.469 265 S N 2.060 117.774 115.700 0.024 0.000 2.370 265 S HA -0.080 4.903 4.470 0.856 0.000 0.226 265 S C 1.908 176.475 174.600 -0.054 0.000 1.033 265 S CA 1.622 59.801 58.200 -0.034 0.000 1.011 265 S CB -0.321 62.885 63.200 0.009 0.000 0.852 265 S HN 0.624 nan 8.310 nan 0.000 0.457 266 K N 0.482 120.839 120.400 -0.071 0.000 2.103 266 K HA 0.110 4.943 4.320 0.856 0.000 0.204 266 K C 1.832 178.344 176.600 -0.147 0.000 1.052 266 K CA 0.748 56.961 56.287 -0.124 0.000 0.945 266 K CB -0.084 32.299 32.500 -0.195 0.000 0.722 266 K HN 0.242 nan 8.250 nan 0.000 0.443 267 I N 0.915 121.391 120.570 -0.158 0.000 2.394 267 I HA -0.193 4.491 4.170 0.856 0.000 0.251 267 I C 1.764 177.893 176.117 0.020 0.000 1.136 267 I CA 1.520 62.779 61.300 -0.069 0.000 1.425 267 I CB -0.379 37.645 38.000 0.040 0.000 1.079 267 I HN 0.191 nan 8.210 nan 0.000 0.425 268 L N -0.733 120.470 121.223 -0.033 0.000 2.567 268 L HA 0.215 5.068 4.340 0.856 0.000 0.225 268 L C 1.592 178.394 176.870 -0.113 0.000 1.119 268 L CA 0.591 55.385 54.840 -0.077 0.000 0.871 268 L CB 0.019 41.976 42.059 -0.169 0.000 1.036 268 L HN 0.415 nan 8.230 nan 0.000 0.459 269 G N 0.389 109.145 108.800 -0.075 0.000 4.045 269 G HA2 -0.311 4.163 3.960 0.856 0.000 0.261 269 G HA3 -0.311 4.163 3.960 0.856 0.000 0.261 269 G C 0.737 175.630 174.900 -0.011 0.000 1.772 269 G CA 0.326 45.413 45.100 -0.021 0.000 1.264 269 G HN 0.251 nan 8.290 nan 0.000 0.609 270 E N 0.041 120.193 120.200 -0.081 0.000 2.500 270 E HA 0.413 5.276 4.350 0.856 0.000 0.217 270 E C 1.408 177.689 176.600 -0.532 0.000 0.848 270 E CA 0.994 57.352 56.400 -0.070 0.000 1.217 270 E CB 0.810 30.737 29.700 0.379 0.000 1.217 270 E HN 1.926 nan 8.360 nan 0.000 0.573 271 G N 1.860 109.967 108.800 -1.155 0.000 2.137 271 G HA2 -0.221 4.253 3.960 0.856 0.000 0.237 271 G HA3 -0.221 4.253 3.960 0.856 0.000 0.237 271 G C 0.143 174.687 174.900 -0.594 0.000 1.002 271 G CA 0.319 44.926 45.100 -0.820 0.000 0.702 271 G HN 0.250 nan 8.290 nan 0.000 0.515 272 W N 0.000 121.281 121.300 -0.032 0.000 2.388 272 W HA 0.000 4.649 4.660 -0.019 0.000 0.303 272 W CA 0.000 57.328 57.345 -0.028 0.000 1.226 272 W CB 0.000 29.449 29.460 -0.018 0.000 1.126 272 W HN 0.000 nan 8.180 nan 0.000 0.535