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 3d5h_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 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 1 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 2 N N -0.596 118.098 118.700 -0.009 0.000 2.482 2 N HA -0.131 5.242 4.740 1.055 0.000 0.288 2 N C -1.074 174.434 175.510 -0.003 0.000 1.319 2 N CA 0.925 53.977 53.050 0.004 0.000 0.671 2 N CB -1.340 37.157 38.487 0.017 0.000 0.911 2 N HN 0.882 nan 8.380 nan 0.000 0.531 3 L N 2.782 124.004 121.223 -0.003 0.000 2.296 3 L HA 0.492 5.465 4.340 1.055 0.000 0.286 3 L C -0.309 176.596 176.870 0.058 0.000 1.023 3 L CA -0.567 54.273 54.840 0.001 0.000 0.812 3 L CB 1.160 43.222 42.059 0.007 0.000 1.223 3 L HN 0.274 nan 8.230 nan 0.000 0.421 4 D N 5.594 126.040 120.400 0.076 0.000 2.277 4 D HA 0.414 5.687 4.640 1.055 0.000 0.249 4 D C -0.356 176.155 176.300 0.352 0.000 1.134 4 D CA 0.419 54.560 54.000 0.234 0.000 0.863 4 D CB 1.307 42.321 40.800 0.356 0.000 1.143 4 D HN 0.327 nan 8.370 nan 0.000 0.458 5 I N 1.578 122.370 120.570 0.371 0.000 2.436 5 I HA 0.477 5.280 4.170 1.055 0.000 0.289 5 I C -0.070 176.266 176.117 0.364 0.000 1.010 5 I CA -0.960 60.579 61.300 0.398 0.000 1.098 5 I CB 1.885 40.109 38.000 0.373 0.000 1.266 5 I HN 0.265 nan 8.210 nan 0.000 0.434 6 A N 5.954 128.862 122.820 0.146 0.000 2.312 6 A HA 0.810 5.763 4.320 1.055 0.000 0.326 6 A C -0.977 176.455 177.584 -0.254 0.000 1.172 6 A CA -0.556 51.350 52.037 -0.219 0.000 0.821 6 A CB 1.769 20.152 19.000 -1.028 0.000 1.166 6 A HN 0.503 nan 8.150 nan 0.000 0.493 7 V N 2.545 122.237 119.914 -0.371 0.000 2.841 7 V HA 0.570 5.323 4.120 1.055 0.000 0.310 7 V C -1.680 174.189 176.094 -0.376 0.000 1.090 7 V CA -0.650 61.440 62.300 -0.350 0.000 0.930 7 V CB 1.823 33.274 31.823 -0.620 0.000 1.014 7 V HN 0.822 nan 8.190 nan 0.000 0.425 8 Y N 4.360 124.547 120.300 -0.188 0.000 2.304 8 Y HA 0.459 5.642 4.550 1.056 0.000 0.328 8 Y C -0.183 175.620 175.900 -0.162 0.000 1.123 8 Y CA 0.550 58.559 58.100 -0.152 0.000 1.218 8 Y CB 1.331 39.757 38.460 -0.058 0.000 1.207 8 Y HN 0.786 nan 8.280 nan 0.000 0.495 9 W N 1.837 123.028 121.300 -0.182 0.000 2.950 9 W HA 0.575 5.867 4.660 1.053 0.000 0.340 9 W C 0.197 176.608 176.519 -0.181 0.000 1.139 9 W CA -0.332 56.887 57.345 -0.210 0.000 1.188 9 W CB 2.057 31.370 29.460 -0.244 0.000 1.426 9 W HN 0.652 nan 8.180 nan 0.000 0.531 10 G N 2.492 110.680 108.800 -1.021 0.000 2.175 10 G HA2 -0.274 4.319 3.960 1.055 0.000 0.182 10 G HA3 -0.274 4.319 3.960 1.055 0.000 0.182 10 G C 0.309 174.945 174.900 -0.441 0.000 1.003 10 G CA 0.230 44.855 45.100 -0.791 0.000 0.666 10 G HN 0.439 nan 8.290 nan 0.000 0.506 11 Q N 0.395 119.905 119.800 -0.482 0.000 2.360 11 Q HA 0.299 5.272 4.340 1.055 0.000 0.202 11 Q C 0.611 176.358 176.000 -0.422 0.000 0.915 11 Q CA 0.436 56.036 55.803 -0.338 0.000 0.943 11 Q CB 0.560 29.082 28.738 -0.361 0.000 1.064 11 Q HN 0.663 nan 8.270 nan 0.000 0.511 12 N N -1.003 117.397 118.700 -0.500 0.000 2.371 12 N HA 0.033 5.406 4.740 1.055 0.000 0.280 12 N C -0.637 174.638 175.510 -0.391 0.000 1.084 12 N CA -0.219 52.511 53.050 -0.533 0.000 0.892 12 N CB 0.577 38.431 38.487 -1.055 0.000 1.653 12 N HN -0.034 nan 8.380 nan 0.000 0.480 13 F N 3.012 122.668 119.950 -0.490 0.000 2.202 13 F HA -0.066 5.096 4.527 1.058 0.000 0.301 13 F C 1.299 176.968 175.800 -0.217 0.000 1.082 13 F CA 1.581 59.278 58.000 -0.504 0.000 1.313 13 F CB 0.275 39.078 39.000 -0.329 0.000 1.024 13 F HN 0.546 nan 8.300 nan 0.000 0.495 14 D N 0.472 120.779 120.400 -0.155 0.000 2.339 14 D HA -0.030 5.243 4.640 1.055 0.000 0.217 14 D C 0.571 176.847 176.300 -0.039 0.000 1.050 14 D CA 0.189 54.124 54.000 -0.108 0.000 0.856 14 D CB -0.332 40.475 40.800 0.012 0.000 0.922 14 D HN 0.597 nan 8.370 nan 0.000 0.518 15 E N 0.756 120.930 120.200 -0.043 0.000 2.392 15 E HA 0.061 5.044 4.350 1.055 0.000 0.256 15 E C 0.389 177.016 176.600 0.044 0.000 1.145 15 E CA -0.759 55.668 56.400 0.046 0.000 0.929 15 E CB 1.231 30.880 29.700 -0.085 0.000 0.998 15 E HN -0.137 nan 8.360 nan 0.000 0.442 16 R N 1.273 121.814 120.500 0.068 0.000 2.523 16 R HA -0.058 4.915 4.340 1.055 0.000 0.281 16 R C -0.142 176.297 176.300 0.231 0.000 0.969 16 R CA 0.441 56.604 56.100 0.105 0.000 1.093 16 R CB 0.275 30.636 30.300 0.102 0.000 0.917 16 R HN 0.696 nan 8.270 nan 0.000 0.408 17 S N 3.920 119.711 115.700 0.153 0.000 2.576 17 S HA -0.076 5.027 4.470 1.055 0.000 0.272 17 S C 1.330 175.970 174.600 0.066 0.000 1.352 17 S CA -0.685 57.606 58.200 0.153 0.000 1.021 17 S CB 0.887 64.093 63.200 0.010 0.000 0.887 17 S HN 0.698 nan 8.310 nan 0.000 0.542 18 L N 1.685 122.710 121.223 -0.331 0.000 2.013 18 L HA -0.167 4.806 4.340 1.055 0.000 0.212 18 L C 2.657 179.277 176.870 -0.417 0.000 1.073 18 L CA 2.552 56.827 54.840 -0.942 0.000 0.753 18 L CB -1.319 39.930 42.059 -1.350 0.000 0.890 18 L HN 0.995 nan 8.230 nan 0.000 0.432 19 E N -0.886 119.167 120.200 -0.246 0.000 2.150 19 E HA -0.163 4.820 4.350 1.055 0.000 0.193 19 E C 1.954 178.543 176.600 -0.019 0.000 0.985 19 E CA 1.076 57.424 56.400 -0.087 0.000 0.814 19 E CB -0.540 29.093 29.700 -0.113 0.000 0.752 19 E HN 0.512 nan 8.360 nan 0.000 0.466 20 A N 1.423 124.226 122.820 -0.027 0.000 1.968 20 A HA -0.088 4.865 4.320 1.055 0.000 0.217 20 A C 2.368 179.992 177.584 0.067 0.000 1.169 20 A CA 1.655 53.706 52.037 0.024 0.000 0.638 20 A CB -0.855 18.162 19.000 0.027 0.000 0.812 20 A HN 0.288 nan 8.150 nan 0.000 0.446 21 T N -0.672 113.917 114.554 0.058 0.000 2.746 21 T HA -0.195 4.788 4.350 1.055 0.000 0.267 21 T C 1.902 176.713 174.700 0.184 0.000 1.039 21 T CA 1.722 63.906 62.100 0.141 0.000 1.142 21 T CB -0.616 68.273 68.868 0.035 0.000 0.866 21 T HN 0.585 nan 8.240 nan 0.000 0.444 22 c N 1.558 120.194 118.600 0.059 0.000 2.446 22 c HA -0.038 5.165 4.570 1.055 0.000 0.277 22 c C 2.464 176.596 174.090 0.071 0.000 1.275 22 c CA 0.208 56.574 56.329 0.061 0.000 1.727 22 c CB -0.940 41.553 42.510 -0.028 0.000 2.010 22 c HN 0.539 nan 8.230 nan 0.000 0.486 23 D N 0.905 121.361 120.400 0.093 0.000 2.351 23 D HA -0.090 5.183 4.640 1.055 0.000 0.216 23 D C 2.156 178.492 176.300 0.060 0.000 0.968 23 D CA 1.657 55.713 54.000 0.093 0.000 0.899 23 D CB -0.461 40.408 40.800 0.115 0.000 0.907 23 D HN 0.665 nan 8.370 nan 0.000 0.514 24 T N -2.781 111.806 114.554 0.055 0.000 2.881 24 T HA -0.018 4.965 4.350 1.055 0.000 0.270 24 T C 1.874 176.542 174.700 -0.053 0.000 1.068 24 T CA 1.335 63.435 62.100 -0.000 0.000 1.131 24 T CB -0.316 68.526 68.868 -0.045 0.000 0.871 24 T HN 0.218 nan 8.240 nan 0.000 0.479 25 G N 1.401 110.168 108.800 -0.055 0.000 2.162 25 G HA2 -0.328 4.265 3.960 1.055 0.000 0.260 25 G HA3 -0.328 4.265 3.960 1.055 0.000 0.260 25 G C 0.662 175.462 174.900 -0.166 0.000 0.976 25 G CA 0.461 45.522 45.100 -0.064 0.000 0.655 25 G HN 0.636 nan 8.290 nan 0.000 0.533 26 N N -1.126 117.341 118.700 -0.390 0.000 2.424 26 N HA 0.180 5.553 4.740 1.055 0.000 0.178 26 N C -0.013 175.190 175.510 -0.511 0.000 1.060 26 N CA 0.332 53.034 53.050 -0.581 0.000 0.901 26 N CB 0.239 38.152 38.487 -0.957 0.000 0.979 26 N HN 0.559 nan 8.380 nan 0.000 0.451 27 Y N -0.988 119.327 120.300 0.025 0.000 2.429 27 Y HA 0.521 5.722 4.550 1.085 0.000 0.342 27 Y C 0.592 176.492 175.900 0.000 0.000 1.004 27 Y CA -1.070 57.050 58.100 0.033 0.000 1.075 27 Y CB 1.705 40.172 38.460 0.011 0.000 1.214 27 Y HN -0.176 nan 8.280 nan 0.000 0.455 28 A N 1.887 124.827 122.820 0.200 0.000 2.044 28 A HA 0.199 5.152 4.320 1.055 0.000 0.213 28 A C -0.616 176.791 177.584 -0.295 0.000 1.169 28 A CA 0.809 52.834 52.037 -0.019 0.000 0.724 28 A CB 0.035 19.087 19.000 0.086 0.000 0.840 28 A HN 0.679 nan 8.150 nan 0.000 0.463 29 Y N -1.514 118.802 120.300 0.026 0.000 2.442 29 Y HA 0.563 5.747 4.550 1.056 0.000 0.344 29 Y C -0.579 175.205 175.900 -0.192 0.000 0.976 29 Y CA -1.166 56.885 58.100 -0.082 0.000 1.040 29 Y CB 2.067 40.434 38.460 -0.155 0.000 1.228 29 Y HN -0.160 nan 8.280 nan 0.000 0.451 30 V N 5.018 124.886 119.914 -0.077 0.000 2.444 30 V HA 0.417 5.170 4.120 1.055 0.000 0.294 30 V C -0.318 175.656 176.094 -0.201 0.000 1.022 30 V CA -0.804 61.374 62.300 -0.204 0.000 0.850 30 V CB 1.569 33.249 31.823 -0.238 0.000 0.992 30 V HN 0.604 nan 8.190 nan 0.000 0.426 31 I N 5.962 126.349 120.570 -0.305 0.000 2.306 31 I HA 0.398 5.201 4.170 1.055 0.000 0.288 31 I C -0.140 175.891 176.117 -0.144 0.000 1.036 31 I CA -0.283 60.840 61.300 -0.295 0.000 1.221 31 I CB 1.273 38.846 38.000 -0.712 0.000 1.385 31 I HN 0.466 nan 8.210 nan 0.000 0.472 32 I N 5.604 126.139 120.570 -0.057 0.000 2.452 32 I HA 0.247 5.050 4.170 1.055 0.000 0.287 32 I C 0.953 177.027 176.117 -0.071 0.000 1.079 32 I CA 0.266 61.588 61.300 0.038 0.000 1.387 32 I CB 0.818 38.850 38.000 0.053 0.000 1.404 32 I HN 0.607 nan 8.210 nan 0.000 0.522 33 G N 6.116 114.747 108.800 -0.283 0.000 2.452 33 G HA2 0.768 5.361 3.960 1.055 0.000 0.324 33 G HA3 0.768 5.361 3.960 1.055 0.000 0.324 33 G C -1.238 173.434 174.900 -0.379 0.000 1.214 33 G CA -0.293 44.236 45.100 -0.952 0.000 0.947 33 G HN 0.367 nan 8.290 nan 0.000 0.478 34 F N 0.013 120.044 119.950 0.134 0.000 2.619 34 F HA 0.335 5.496 4.527 1.057 0.000 0.308 34 F C -0.169 175.695 175.800 0.107 0.000 1.097 34 F CA -0.854 57.209 58.000 0.106 0.000 0.953 34 F CB 2.467 41.489 39.000 0.037 0.000 1.287 34 F HN 0.353 nan 8.300 nan 0.000 0.446 35 L N 3.903 125.289 121.223 0.273 0.000 2.451 35 L HA 0.194 5.167 4.340 1.055 0.000 0.272 35 L C 0.915 177.951 176.870 0.277 0.000 1.258 35 L CA 0.145 55.129 54.840 0.240 0.000 1.132 35 L CB -0.655 41.502 42.059 0.163 0.000 1.361 35 L HN 0.610 nan 8.230 nan 0.000 0.438 36 N N 0.237 119.063 118.700 0.211 0.000 2.230 36 N HA 0.048 5.422 4.740 1.055 0.000 0.202 36 N C -0.492 175.070 175.510 0.086 0.000 1.119 36 N CA -0.232 52.879 53.050 0.103 0.000 0.851 36 N CB 0.323 38.884 38.487 0.125 0.000 0.990 36 N HN 0.351 nan 8.380 nan 0.000 0.497 37 T N 1.472 116.095 114.554 0.115 0.000 2.840 37 T HA 0.615 5.598 4.350 1.055 0.000 0.287 37 T C -1.117 173.678 174.700 0.159 0.000 0.991 37 T CA -0.532 61.598 62.100 0.051 0.000 0.964 37 T CB 0.702 69.615 68.868 0.075 0.000 0.954 37 T HN 0.280 nan 8.240 nan 0.000 0.438 38 F N -0.577 119.435 119.950 0.104 0.000 2.829 38 F HA 0.673 5.833 4.527 1.054 0.000 0.319 38 F C -0.115 175.727 175.800 0.070 0.000 1.153 38 F CA -0.575 57.454 58.000 0.047 0.000 0.912 38 F CB 0.371 39.386 39.000 0.025 0.000 1.292 38 F HN 1.030 nan 8.300 nan 0.000 0.447 39 G N -0.161 108.819 108.800 0.301 0.000 2.758 39 G HA2 0.458 5.051 3.960 1.055 0.000 0.686 39 G HA3 0.458 5.051 3.960 1.055 0.000 0.686 39 G C 0.577 175.525 174.900 0.081 0.000 1.389 39 G CA 0.400 45.617 45.100 0.194 0.000 0.845 39 G HN 3.024 nan 8.290 nan 0.000 0.572 40 G N -0.981 107.853 108.800 0.057 0.000 2.283 40 G HA2 0.361 4.954 3.960 1.055 0.000 0.280 40 G HA3 0.361 4.954 3.960 1.055 0.000 0.280 40 G C 1.954 176.865 174.900 0.019 0.000 1.029 40 G CA 1.125 46.241 45.100 0.027 0.000 0.840 40 G HN 3.176 nan 8.290 nan 0.000 0.505 41 G N -2.205 106.610 108.800 0.025 0.000 2.194 41 G HA2 -0.203 4.390 3.960 1.055 0.000 0.236 41 G HA3 -0.203 4.390 3.960 1.055 0.000 0.236 41 G C 0.316 175.226 174.900 0.016 0.000 0.987 41 G CA 0.810 45.920 45.100 0.017 0.000 0.635 41 G HN 1.110 nan 8.290 nan 0.000 0.520 42 Q N 1.213 121.026 119.800 0.023 0.000 2.260 42 Q HA 0.550 5.523 4.340 1.055 0.000 0.242 42 Q C 0.454 176.464 176.000 0.016 0.000 0.932 42 Q CA 0.203 56.017 55.803 0.020 0.000 0.891 42 Q CB 0.995 29.747 28.738 0.024 0.000 1.222 42 Q HN 0.408 nan 8.270 nan 0.000 0.453 43 T N -0.244 114.311 114.554 0.001 0.000 2.913 43 T HA 0.383 5.366 4.350 1.055 0.000 0.287 43 T C -2.322 172.360 174.700 -0.031 0.000 1.008 43 T CA -1.811 60.268 62.100 -0.034 0.000 1.067 43 T CB 0.435 69.286 68.868 -0.028 0.000 0.996 43 T HN 0.326 nan 8.240 nan 0.000 0.513 44 P HA 0.483 nan 4.420 nan 0.000 0.271 44 P C -1.128 176.184 177.300 0.020 0.000 1.216 44 P CA -0.383 62.677 63.100 -0.068 0.000 0.776 44 P CB 0.437 31.892 31.700 -0.409 0.000 0.881 45 A N 2.951 125.834 122.820 0.103 0.000 2.539 45 A HA 0.666 5.619 4.320 1.055 0.000 0.296 45 A C -1.122 176.554 177.584 0.153 0.000 1.073 45 A CA -0.757 51.349 52.037 0.114 0.000 0.700 45 A CB 1.017 20.067 19.000 0.084 0.000 1.296 45 A HN 0.439 nan 8.150 nan 0.000 0.405 46 L N 1.228 122.542 121.223 0.153 0.000 2.343 46 L HA 0.482 5.455 4.340 1.055 0.000 0.275 46 L C -0.592 176.376 176.870 0.163 0.000 1.056 46 L CA -0.531 54.413 54.840 0.174 0.000 0.804 46 L CB 1.494 43.663 42.059 0.183 0.000 1.203 46 L HN 0.731 nan 8.230 nan 0.000 0.440 47 D N 3.938 124.448 120.400 0.184 0.000 2.420 47 D HA 0.254 5.527 4.640 1.055 0.000 0.255 47 D C -0.213 176.192 176.300 0.175 0.000 1.185 47 D CA -0.339 53.755 54.000 0.155 0.000 0.904 47 D CB 0.953 41.836 40.800 0.139 0.000 1.102 47 D HN 0.451 nan 8.370 nan 0.000 0.534 48 I N 0.165 120.835 120.570 0.166 0.000 3.266 48 I HA 0.294 5.097 4.170 1.055 0.000 0.346 48 I C -0.103 176.052 176.117 0.063 0.000 1.458 48 I CA -0.698 60.702 61.300 0.167 0.000 0.997 48 I CB -0.081 38.100 38.000 0.303 0.000 1.733 48 I HN 0.056 nan 8.210 nan 0.000 0.507 49 S N 1.960 117.653 115.700 -0.013 0.000 3.614 49 S HA -0.194 4.909 4.470 1.055 0.000 0.360 49 S C 1.433 175.938 174.600 -0.157 0.000 1.023 49 S CA 0.966 59.090 58.200 -0.126 0.000 1.114 49 S CB -1.710 61.352 63.200 -0.230 0.000 0.907 49 S HN 1.490 nan 8.310 nan 0.000 0.470 50 G N -0.173 108.601 108.800 -0.043 0.000 2.205 50 G HA2 -0.332 4.261 3.960 1.055 0.000 0.261 50 G HA3 -0.332 4.261 3.960 1.055 0.000 0.261 50 G C -0.050 174.964 174.900 0.189 0.000 0.980 50 G CA 0.391 45.509 45.100 0.031 0.000 0.632 50 G HN 0.804 nan 8.290 nan 0.000 0.533 51 H N 0.869 120.092 119.070 0.255 0.000 2.897 51 H HA 0.364 5.554 4.556 1.057 0.000 0.347 51 H C 0.924 176.388 175.328 0.227 0.000 1.068 51 H CA 0.875 57.056 56.048 0.222 0.000 1.426 51 H CB 1.135 31.029 29.762 0.221 0.000 1.410 51 H HN 0.260 nan 8.280 nan 0.000 0.597 52 S N 3.840 119.737 115.700 0.329 0.000 2.465 52 S HA 0.057 5.160 4.470 1.055 0.000 0.280 52 S C -1.395 173.372 174.600 0.279 0.000 1.232 52 S CA -1.341 57.009 58.200 0.249 0.000 1.066 52 S CB 0.496 63.807 63.200 0.185 0.000 0.929 52 S HN 0.406 nan 8.310 nan 0.000 0.494 53 P HA -0.054 nan 4.420 nan 0.000 0.215 53 P C 1.527 179.072 177.300 0.408 0.000 1.153 53 P CA 0.893 64.275 63.100 0.470 0.000 0.853 53 P CB 0.024 31.936 31.700 0.353 0.000 0.788 54 S N -0.957 114.887 115.700 0.239 0.000 2.402 54 S HA -0.046 5.057 4.470 1.055 0.000 0.229 54 S C 2.069 176.745 174.600 0.127 0.000 1.021 54 S CA 1.340 59.641 58.200 0.169 0.000 0.974 54 S CB -1.251 62.011 63.200 0.102 0.000 0.800 54 S HN 0.263 nan 8.310 nan 0.000 0.484 55 G N 0.787 109.658 108.800 0.120 0.000 2.509 55 G HA2 -0.051 4.542 3.960 1.055 0.000 0.218 55 G HA3 -0.051 4.542 3.960 1.055 0.000 0.218 55 G C 1.189 176.101 174.900 0.020 0.000 1.124 55 G CA 0.241 45.383 45.100 0.069 0.000 0.776 55 G HN 0.471 nan 8.290 nan 0.000 0.547 56 L N 0.060 121.294 121.223 0.019 0.000 2.395 56 L HA 0.044 5.017 4.340 1.055 0.000 0.218 56 L C 2.545 179.327 176.870 -0.148 0.000 1.130 56 L CA 0.743 55.498 54.840 -0.141 0.000 0.826 56 L CB -0.222 41.647 42.059 -0.317 0.000 0.941 56 L HN 0.383 nan 8.230 nan 0.000 0.451 57 E N 1.303 121.486 120.200 -0.029 0.000 2.068 57 E HA -0.254 4.729 4.350 1.055 0.000 0.207 57 E C -0.681 175.891 176.600 -0.046 0.000 1.032 57 E CA 2.135 58.529 56.400 -0.011 0.000 0.839 57 E CB -0.620 29.103 29.700 0.038 0.000 0.758 57 E HN 0.297 nan 8.360 nan 0.000 0.457 58 P HA -0.110 nan 4.420 nan 0.000 0.221 58 P C 0.965 178.235 177.300 -0.049 0.000 1.150 58 P CA 1.302 64.380 63.100 -0.036 0.000 0.800 58 P CB -0.066 31.614 31.700 -0.033 0.000 0.787 59 Q N -0.470 119.269 119.800 -0.102 0.000 2.119 59 Q HA -0.061 4.912 4.340 1.055 0.000 0.201 59 Q C 2.298 178.208 176.000 -0.150 0.000 0.972 59 Q CA 1.086 56.808 55.803 -0.135 0.000 0.847 59 Q CB -0.530 28.066 28.738 -0.237 0.000 0.903 59 Q HN 0.301 nan 8.270 nan 0.000 0.433 60 I N 1.033 121.483 120.570 -0.200 0.000 2.179 60 I HA -0.295 4.508 4.170 1.055 0.000 0.242 60 I C 2.194 178.245 176.117 -0.110 0.000 1.088 60 I CA 1.322 62.502 61.300 -0.198 0.000 1.357 60 I CB -0.270 37.604 38.000 -0.211 0.000 1.051 60 I HN 0.138 nan 8.210 nan 0.000 0.409 61 K N -0.263 120.098 120.400 -0.065 0.000 2.103 61 K HA -0.276 4.677 4.320 1.055 0.000 0.207 61 K C 2.158 178.743 176.600 -0.025 0.000 1.048 61 K CA 1.832 58.098 56.287 -0.035 0.000 0.930 61 K CB -0.413 32.080 32.500 -0.012 0.000 0.716 61 K HN 0.368 nan 8.250 nan 0.000 0.444 62 H N 0.375 119.391 119.070 -0.089 0.000 2.321 62 H HA -0.101 5.084 4.556 1.049 0.000 0.300 62 H C 1.977 177.253 175.328 -0.086 0.000 1.087 62 H CA 1.881 57.881 56.048 -0.080 0.000 1.319 62 H CB -0.348 29.363 29.762 -0.084 0.000 1.379 62 H HN 0.171 nan 8.280 nan 0.000 0.501 63 c N 0.742 119.245 118.600 -0.162 0.000 2.393 63 c HA -0.196 5.008 4.570 1.055 0.000 0.276 63 c C 2.672 176.644 174.090 -0.197 0.000 1.215 63 c CA 1.565 57.774 56.329 -0.200 0.000 1.743 63 c CB -0.943 41.465 42.510 -0.172 0.000 2.044 63 c HN 0.710 nan 8.230 nan 0.000 0.464 64 Q N 0.714 120.425 119.800 -0.148 0.000 2.170 64 Q HA -0.160 4.813 4.340 1.055 0.000 0.203 64 Q C 2.324 178.252 176.000 -0.118 0.000 0.976 64 Q CA 1.862 57.597 55.803 -0.113 0.000 0.858 64 Q CB -0.306 28.388 28.738 -0.073 0.000 0.907 64 Q HN 0.863 nan 8.270 nan 0.000 0.433 65 S N 0.441 116.051 115.700 -0.149 0.000 2.474 65 S HA -0.072 5.031 4.470 1.055 0.000 0.235 65 S C 1.436 175.937 174.600 -0.164 0.000 0.997 65 S CA 0.716 58.834 58.200 -0.138 0.000 0.949 65 S CB 0.064 63.187 63.200 -0.128 0.000 0.766 65 S HN 0.206 nan 8.310 nan 0.000 0.517 66 K N 0.969 121.237 120.400 -0.220 0.000 2.397 66 K HA 0.245 5.198 4.320 1.055 0.000 0.202 66 K C -0.284 176.244 176.600 -0.119 0.000 1.022 66 K CA -0.089 56.090 56.287 -0.180 0.000 1.141 66 K CB 0.084 32.439 32.500 -0.242 0.000 0.857 66 K HN 0.264 nan 8.250 nan 0.000 0.514 67 N N 0.363 118.997 118.700 -0.110 0.000 2.818 67 N HA -0.135 5.238 4.740 1.055 0.000 0.250 67 N C -0.851 174.591 175.510 -0.114 0.000 1.108 67 N CA 0.547 53.542 53.050 -0.092 0.000 0.745 67 N CB -1.543 36.903 38.487 -0.068 0.000 1.104 67 N HN -0.055 nan 8.380 nan 0.000 0.557 68 V N 1.150 120.989 119.914 -0.125 0.000 2.407 68 V HA 0.183 4.936 4.120 1.055 0.000 0.278 68 V C 0.906 176.911 176.094 -0.148 0.000 1.037 68 V CA -0.548 61.669 62.300 -0.138 0.000 0.900 68 V CB 1.707 33.468 31.823 -0.103 0.000 0.983 68 V HN 0.002 nan 8.190 nan 0.000 0.459 69 K N 3.412 123.688 120.400 -0.207 0.000 2.298 69 K HA 0.490 5.444 4.320 1.055 0.000 0.280 69 K C -0.834 175.729 176.600 -0.061 0.000 1.032 69 K CA -0.303 55.906 56.287 -0.130 0.000 0.958 69 K CB 1.380 33.775 32.500 -0.176 0.000 0.978 69 K HN 0.458 nan 8.250 nan 0.000 0.472 70 V N 5.536 125.433 119.914 -0.028 0.000 2.409 70 V HA 0.349 5.102 4.120 1.055 0.000 0.291 70 V C -0.191 175.916 176.094 0.021 0.000 1.020 70 V CA -0.836 61.436 62.300 -0.048 0.000 0.848 70 V CB 0.947 32.699 31.823 -0.118 0.000 0.990 70 V HN 0.583 nan 8.190 nan 0.000 0.430 71 L N 4.629 125.872 121.223 0.034 0.000 2.322 71 L HA 0.678 5.651 4.340 1.055 0.000 0.269 71 L C -0.676 176.219 176.870 0.042 0.000 1.012 71 L CA -0.962 53.929 54.840 0.085 0.000 0.815 71 L CB 1.901 44.055 42.059 0.159 0.000 1.295 71 L HN 0.438 nan 8.230 nan 0.000 0.438 72 L N 0.804 122.059 121.223 0.054 0.000 2.307 72 L HA 0.478 5.451 4.340 1.055 0.000 0.284 72 L C -0.087 176.824 176.870 0.068 0.000 1.023 72 L CA 0.314 55.166 54.840 0.020 0.000 0.810 72 L CB 1.765 43.740 42.059 -0.139 0.000 1.231 72 L HN 0.584 nan 8.230 nan 0.000 0.423 73 S N 5.576 121.339 115.700 0.106 0.000 2.480 73 S HA 0.633 5.736 4.470 1.055 0.000 0.286 73 S C -0.261 174.486 174.600 0.244 0.000 1.180 73 S CA -0.839 57.510 58.200 0.249 0.000 1.075 73 S CB 0.261 63.705 63.200 0.407 0.000 0.996 73 S HN 0.594 nan 8.310 nan 0.000 0.487 74 I N 2.491 123.160 120.570 0.166 0.000 2.488 74 I HA 0.860 5.663 4.170 1.055 0.000 0.299 74 I C 0.945 177.069 176.117 0.012 0.000 0.984 74 I CA -0.077 61.267 61.300 0.074 0.000 1.250 74 I CB 0.907 38.805 38.000 -0.169 0.000 1.389 74 I HN 0.872 nan 8.210 nan 0.000 0.488 75 G N 3.681 112.364 108.800 -0.196 0.000 2.833 75 G HA2 0.266 4.860 3.960 1.055 0.000 0.260 75 G HA3 0.266 4.860 3.960 1.055 0.000 0.260 75 G C 0.439 174.865 174.900 -0.790 0.000 1.412 75 G CA -0.008 44.368 45.100 -1.206 0.000 0.986 75 G HN 2.524 nan 8.290 nan 0.000 0.556 76 G N -1.472 106.952 108.800 -0.626 0.000 2.462 76 G HA2 0.393 4.986 3.960 1.055 0.000 0.685 76 G HA3 0.393 4.986 3.960 1.055 0.000 0.685 76 G C -1.443 173.196 174.900 -0.435 0.000 1.295 76 G CA 0.491 44.873 45.100 -1.197 0.000 0.941 76 G HN 1.115 nan 8.290 nan 0.000 0.554 77 P HA 0.055 nan 4.420 nan 0.000 0.220 77 P C 0.602 177.897 177.300 -0.009 0.000 1.148 77 P CA 1.856 64.862 63.100 -0.157 0.000 0.803 77 P CB -0.066 31.532 31.700 -0.170 0.000 0.782 78 K N -2.449 117.954 120.400 0.005 0.000 2.512 78 K HA 0.740 5.693 4.320 1.055 0.000 0.263 78 K C -0.615 176.075 176.600 0.151 0.000 0.966 78 K CA -1.022 55.309 56.287 0.074 0.000 0.851 78 K CB 2.078 34.593 32.500 0.025 0.000 1.395 78 K HN 0.015 nan 8.250 nan 0.000 0.440 79 G N 1.002 109.873 108.800 0.119 0.000 2.321 79 G HA2 0.120 4.713 3.960 1.055 0.000 0.339 79 G HA3 0.120 4.713 3.960 1.055 0.000 0.339 79 G C -3.186 171.735 174.900 0.035 0.000 1.518 79 G CA -1.021 44.163 45.100 0.141 0.000 0.994 79 G HN 0.395 nan 8.290 nan 0.000 0.668 80 P HA 0.311 nan 4.420 nan 0.000 0.219 80 P C -0.862 176.382 177.300 -0.095 0.000 1.832 80 P CA -0.144 62.907 63.100 -0.081 0.000 1.014 80 P CB -0.895 30.774 31.700 -0.052 0.000 1.939 81 Y N -0.341 119.854 120.300 -0.175 0.000 2.446 81 Y HA 0.792 5.976 4.550 1.056 0.000 0.338 81 Y C -0.063 175.707 175.900 -0.217 0.000 1.055 81 Y CA -1.386 56.370 58.100 -0.572 0.000 1.101 81 Y CB 1.540 39.266 38.460 -1.223 0.000 1.221 81 Y HN 0.210 nan 8.280 nan 0.000 0.460 82 S N 3.469 119.120 115.700 -0.082 0.000 2.565 82 S HA 0.621 5.724 4.470 1.055 0.000 0.269 82 S C -1.853 172.862 174.600 0.192 0.000 1.153 82 S CA -0.996 57.267 58.200 0.105 0.000 0.835 82 S CB 1.755 64.981 63.200 0.044 0.000 1.122 82 S HN 0.952 nan 8.310 nan 0.000 0.462 83 L N 2.205 123.483 121.223 0.092 0.000 2.511 83 L HA 0.380 5.353 4.340 1.055 0.000 0.252 83 L C -0.428 176.394 176.870 -0.080 0.000 1.542 83 L CA -0.234 54.581 54.840 -0.042 0.000 0.822 83 L CB 0.866 42.679 42.059 -0.410 0.000 1.050 83 L HN 0.844 nan 8.230 nan 0.000 0.516 84 D N -0.288 120.106 120.400 -0.010 0.000 2.249 84 D HA -0.008 5.265 4.640 1.055 0.000 0.205 84 D C 1.125 177.419 176.300 -0.010 0.000 0.962 84 D CA 0.599 54.596 54.000 -0.005 0.000 0.860 84 D CB 0.765 41.572 40.800 0.011 0.000 0.955 84 D HN 0.454 nan 8.370 nan 0.000 0.505 85 S N -0.455 115.241 115.700 -0.008 0.000 2.621 85 S HA 0.374 5.477 4.470 1.055 0.000 0.302 85 S C 0.974 175.567 174.600 -0.012 0.000 1.093 85 S CA -0.820 57.377 58.200 -0.005 0.000 1.017 85 S CB 2.687 65.889 63.200 0.004 0.000 1.077 85 S HN -0.127 nan 8.310 nan 0.000 0.517 86 R N 0.817 121.313 120.500 -0.007 0.000 2.120 86 R HA -0.047 4.926 4.340 1.055 0.000 0.234 86 R C 2.406 178.706 176.300 -0.001 0.000 1.123 86 R CA 1.331 57.427 56.100 -0.007 0.000 0.975 86 R CB -0.702 29.596 30.300 -0.004 0.000 0.866 86 R HN 0.708 nan 8.270 nan 0.000 0.446 87 S N 0.854 116.558 115.700 0.006 0.000 2.368 87 S HA -0.146 4.957 4.470 1.055 0.000 0.224 87 S C 1.294 175.905 174.600 0.018 0.000 1.029 87 S CA 1.406 59.615 58.200 0.015 0.000 0.988 87 S CB -0.153 63.057 63.200 0.017 0.000 0.838 87 S HN 0.205 nan 8.310 nan 0.000 0.462 88 D N 1.543 121.952 120.400 0.014 0.000 2.104 88 D HA -0.057 5.216 4.640 1.055 0.000 0.194 88 D C 2.222 178.523 176.300 0.002 0.000 0.994 88 D CA 1.422 55.435 54.000 0.021 0.000 0.830 88 D CB -0.700 40.119 40.800 0.032 0.000 0.959 88 D HN 0.484 nan 8.370 nan 0.000 0.452 89 A N 0.867 123.675 122.820 -0.020 0.000 1.877 89 A HA -0.252 4.701 4.320 1.055 0.000 0.216 89 A C 2.049 179.637 177.584 0.008 0.000 1.186 89 A CA 2.070 54.089 52.037 -0.031 0.000 0.620 89 A CB -0.872 18.106 19.000 -0.036 0.000 0.822 89 A HN 0.268 nan 8.150 nan 0.000 0.443 90 N N 0.231 118.943 118.700 0.020 0.000 2.069 90 N HA -0.172 5.201 4.740 1.055 0.000 0.191 90 N C 1.186 176.747 175.510 0.085 0.000 1.031 90 N CA 2.046 55.126 53.050 0.049 0.000 0.852 90 N CB -0.319 38.193 38.487 0.041 0.000 1.018 90 N HN 0.415 nan 8.380 nan 0.000 0.423 91 D N -0.092 120.348 120.400 0.067 0.000 2.097 91 D HA -0.141 5.132 4.640 1.055 0.000 0.195 91 D C 1.933 178.301 176.300 0.112 0.000 0.989 91 D CA 0.691 54.742 54.000 0.085 0.000 0.827 91 D CB -0.504 40.327 40.800 0.052 0.000 0.966 91 D HN 0.280 nan 8.370 nan 0.000 0.456 92 L N 0.791 122.048 121.223 0.057 0.000 2.093 92 L HA -0.031 4.942 4.340 1.055 0.000 0.208 92 L C 2.125 179.080 176.870 0.142 0.000 1.085 92 L CA 1.557 56.421 54.840 0.040 0.000 0.755 92 L CB -0.674 41.289 42.059 -0.159 0.000 0.904 92 L HN -0.031 nan 8.230 nan 0.000 0.435 93 A N -1.164 121.742 122.820 0.142 0.000 1.883 93 A HA -0.178 4.775 4.320 1.055 0.000 0.217 93 A C 2.298 180.107 177.584 0.374 0.000 1.186 93 A CA 2.148 54.330 52.037 0.243 0.000 0.624 93 A CB -1.152 17.966 19.000 0.197 0.000 0.822 93 A HN 0.284 nan 8.150 nan 0.000 0.444 94 V N -1.501 118.614 119.914 0.336 0.000 2.427 94 V HA -0.247 4.506 4.120 1.055 0.000 0.248 94 V C 2.324 178.567 176.094 0.249 0.000 1.051 94 V CA 2.049 64.539 62.300 0.316 0.000 1.048 94 V CB -0.875 31.096 31.823 0.247 0.000 0.666 94 V HN 0.732 nan 8.190 nan 0.000 0.456 95 Y N 0.518 120.892 120.300 0.123 0.000 2.145 95 Y HA -0.221 4.962 4.550 1.055 0.000 0.286 95 Y C 2.170 178.153 175.900 0.139 0.000 1.145 95 Y CA 1.782 59.935 58.100 0.088 0.000 1.148 95 Y CB -0.244 38.264 38.460 0.081 0.000 0.981 95 Y HN 0.163 nan 8.280 nan 0.000 0.507 96 L N -1.330 120.041 121.223 0.247 0.000 2.046 96 L HA -0.207 4.767 4.340 1.055 0.000 0.208 96 L C 2.316 179.284 176.870 0.162 0.000 1.077 96 L CA 1.430 56.428 54.840 0.262 0.000 0.747 96 L CB -0.876 41.309 42.059 0.209 0.000 0.896 96 L HN 0.246 nan 8.230 nan 0.000 0.432 97 F N 1.363 121.280 119.950 -0.056 0.000 2.046 97 F HA -0.235 4.925 4.527 1.055 0.000 0.297 97 F C 2.447 178.099 175.800 -0.247 0.000 1.123 97 F CA 1.696 59.568 58.000 -0.214 0.000 1.199 97 F CB -0.601 38.144 39.000 -0.425 0.000 0.972 97 F HN 0.124 nan 8.300 nan 0.000 0.474 98 N N -0.028 118.520 118.700 -0.254 0.000 2.120 98 N HA -0.188 5.185 4.740 1.055 0.000 0.188 98 N C 1.273 176.524 175.510 -0.430 0.000 1.024 98 N CA 1.300 54.127 53.050 -0.372 0.000 0.852 98 N CB -0.357 37.995 38.487 -0.224 0.000 1.003 98 N HN 0.395 nan 8.380 nan 0.000 0.424 99 N N -0.458 117.902 118.700 -0.566 0.000 2.373 99 N HA 0.054 5.427 4.740 1.055 0.000 0.181 99 N C 0.461 175.348 175.510 -1.039 0.000 1.082 99 N CA 0.618 53.130 53.050 -0.897 0.000 0.885 99 N CB 0.296 37.947 38.487 -1.393 0.000 0.977 99 N HN 0.210 nan 8.380 nan 0.000 0.462 100 F N -0.813 118.974 119.950 -0.271 0.000 2.754 100 F HA 0.316 5.476 4.527 1.055 0.000 0.316 100 F C 1.693 177.401 175.800 -0.154 0.000 0.959 100 F CA -0.115 57.790 58.000 -0.159 0.000 1.148 100 F CB 0.213 39.143 39.000 -0.118 0.000 0.951 100 F HN -0.177 nan 8.300 nan 0.000 0.625 101 L N 0.114 121.291 121.223 -0.077 0.000 2.554 101 L HA 0.277 5.250 4.340 1.055 0.000 0.225 101 L C 0.065 176.806 176.870 -0.215 0.000 1.104 101 L CA 0.417 55.161 54.840 -0.160 0.000 0.866 101 L CB 0.246 42.118 42.059 -0.310 0.000 1.047 101 L HN -0.016 nan 8.230 nan 0.000 0.468 102 L N -0.810 120.204 121.223 -0.348 0.000 2.303 102 L HA 0.507 5.480 4.340 1.055 0.000 0.266 102 L C -2.213 174.529 176.870 -0.214 0.000 1.011 102 L CA -2.027 52.603 54.840 -0.350 0.000 0.818 102 L CB 1.534 43.244 42.059 -0.582 0.000 1.326 102 L HN -0.304 nan 8.230 nan 0.000 0.435 103 P HA 0.115 nan 4.420 nan 0.000 0.271 103 P C -2.484 174.746 177.300 -0.118 0.000 1.233 103 P CA -0.846 62.190 63.100 -0.107 0.000 0.789 103 P CB -0.295 31.358 31.700 -0.077 0.000 0.951 104 P HA 0.023 nan 4.420 nan 0.000 0.261 104 P C 0.807 178.087 177.300 -0.034 0.000 1.183 104 P CA 0.868 63.942 63.100 -0.043 0.000 0.761 104 P CB 0.066 31.776 31.700 0.018 0.000 0.785 105 G N 1.789 110.567 108.800 -0.037 0.000 3.337 105 G HA2 -0.004 4.589 3.960 1.055 0.000 0.246 105 G HA3 -0.004 4.589 3.960 1.055 0.000 0.246 105 G C 0.547 175.478 174.900 0.051 0.000 1.131 105 G CA -0.083 45.001 45.100 -0.027 0.000 0.773 105 G HN 0.591 nan 8.290 nan 0.000 0.544 106 H N -0.699 118.330 119.070 -0.069 0.000 3.538 106 H HA -0.233 4.956 4.556 1.055 0.000 0.237 106 H C 1.881 177.182 175.328 -0.045 0.000 1.048 106 H CA 1.231 57.248 56.048 -0.052 0.000 1.204 106 H CB -0.981 28.756 29.762 -0.041 0.000 1.226 106 H HN 0.409 nan 8.280 nan 0.000 0.318 107 S N -1.550 114.149 115.700 -0.002 0.000 3.829 107 S HA 0.109 5.213 4.470 1.055 0.000 0.201 107 S C -0.043 174.526 174.600 -0.052 0.000 1.005 107 S CA -0.108 58.067 58.200 -0.042 0.000 0.935 107 S CB 0.746 63.940 63.200 -0.010 0.000 1.181 107 S HN 0.338 nan 8.310 nan 0.000 0.622 108 E N 2.749 122.923 120.200 -0.043 0.000 2.418 108 E HA 0.209 5.192 4.350 1.055 0.000 0.261 108 E C -0.789 175.766 176.600 -0.075 0.000 1.070 108 E CA 0.319 56.691 56.400 -0.047 0.000 0.931 108 E CB 0.169 29.850 29.700 -0.032 0.000 0.954 108 E HN 0.183 nan 8.360 nan 0.000 0.439 109 N N 0.819 119.477 118.700 -0.070 0.000 2.402 109 N HA 0.306 5.679 4.740 1.055 0.000 0.294 109 N C -0.745 174.673 175.510 -0.154 0.000 1.203 109 N CA -0.691 52.296 53.050 -0.104 0.000 0.838 109 N CB 1.245 39.686 38.487 -0.077 0.000 1.306 109 N HN 0.180 nan 8.380 nan 0.000 0.510 110 R N 1.236 121.613 120.500 -0.204 0.000 2.207 110 R HA 0.322 5.295 4.340 1.055 0.000 0.334 110 R C -1.552 174.608 176.300 -0.234 0.000 1.013 110 R CA -1.312 54.598 56.100 -0.316 0.000 0.858 110 R CB 0.806 30.930 30.300 -0.292 0.000 1.094 110 R HN 0.372 nan 8.270 nan 0.000 0.457 111 P HA -0.214 nan 4.420 nan 0.000 0.216 111 P C 0.229 177.472 177.300 -0.096 0.000 1.167 111 P CA 1.628 64.574 63.100 -0.257 0.000 0.914 111 P CB 0.135 31.616 31.700 -0.366 0.000 0.793 112 F N -1.734 118.244 119.950 0.047 0.000 2.664 112 F HA 0.288 5.450 4.527 1.059 0.000 0.301 112 F C 1.786 177.584 175.800 -0.003 0.000 1.126 112 F CA -0.251 57.784 58.000 0.058 0.000 1.373 112 F CB -0.368 38.704 39.000 0.119 0.000 1.042 112 F HN 0.035 nan 8.300 nan 0.000 0.535 113 G N 1.521 110.375 108.800 0.090 0.000 2.528 113 G HA2 -0.353 4.240 3.960 1.055 0.000 0.262 113 G HA3 -0.353 4.240 3.960 1.055 0.000 0.262 113 G C 0.486 175.392 174.900 0.011 0.000 1.200 113 G CA 0.147 45.267 45.100 0.034 0.000 0.951 113 G HN 0.293 nan 8.290 nan 0.000 0.566 114 N N 2.006 120.715 118.700 0.014 0.000 2.449 114 N HA 0.404 5.777 4.740 1.055 0.000 0.191 114 N C 1.053 176.572 175.510 0.014 0.000 1.161 114 N CA 0.977 54.029 53.050 0.003 0.000 0.863 114 N CB -0.075 38.417 38.487 0.008 0.000 0.980 114 N HN 1.022 nan 8.380 nan 0.000 0.458 115 A N 0.341 123.189 122.820 0.046 0.000 2.483 115 A HA 0.322 5.275 4.320 1.055 0.000 0.238 115 A C 0.145 177.765 177.584 0.060 0.000 1.070 115 A CA -0.002 52.067 52.037 0.053 0.000 0.770 115 A CB 0.519 19.561 19.000 0.071 0.000 1.008 115 A HN 0.017 nan 8.150 nan 0.000 0.497 116 V N 3.687 123.628 119.914 0.046 0.000 2.444 116 V HA 0.284 5.037 4.120 1.055 0.000 0.294 116 V C -0.394 175.743 176.094 0.073 0.000 1.022 116 V CA -0.576 61.752 62.300 0.047 0.000 0.850 116 V CB 1.119 32.950 31.823 0.014 0.000 0.992 116 V HN 0.760 nan 8.190 nan 0.000 0.426 117 L N 3.378 124.671 121.223 0.116 0.000 2.466 117 L HA 0.400 5.373 4.340 1.055 0.000 0.257 117 L C 1.371 178.309 176.870 0.114 0.000 1.189 117 L CA 0.494 55.401 54.840 0.111 0.000 0.813 117 L CB 0.466 42.617 42.059 0.152 0.000 1.118 117 L HN 0.579 nan 8.230 nan 0.000 0.471 118 D N 0.298 120.772 120.400 0.123 0.000 2.350 118 D HA 0.258 5.531 4.640 1.055 0.000 0.213 118 D C 0.652 177.116 176.300 0.274 0.000 1.031 118 D CA 0.701 54.808 54.000 0.179 0.000 0.861 118 D CB 0.990 41.870 40.800 0.133 0.000 0.926 118 D HN 0.640 nan 8.370 nan 0.000 0.520 119 G N 0.161 109.106 108.800 0.241 0.000 2.315 119 G HA2 0.300 4.893 3.960 1.055 0.000 0.294 119 G HA3 0.300 4.893 3.960 1.055 0.000 0.294 119 G C -1.926 173.111 174.900 0.228 0.000 1.300 119 G CA -0.757 44.537 45.100 0.323 0.000 0.843 119 G HN -0.060 nan 8.290 nan 0.000 0.527 120 I N 1.021 121.777 120.570 0.309 0.000 2.465 120 I HA 0.408 5.211 4.170 1.055 0.000 0.291 120 I C -1.133 175.228 176.117 0.407 0.000 1.014 120 I CA -0.588 60.882 61.300 0.283 0.000 1.093 120 I CB 1.580 39.754 38.000 0.290 0.000 1.267 120 I HN 0.638 nan 8.210 nan 0.000 0.431 121 D N 5.418 126.033 120.400 0.360 0.000 2.303 121 D HA 0.389 5.662 4.640 1.055 0.000 0.236 121 D C -1.058 175.523 176.300 0.469 0.000 1.068 121 D CA -0.202 54.059 54.000 0.435 0.000 0.830 121 D CB 0.774 41.832 40.800 0.430 0.000 1.109 121 D HN 0.070 nan 8.370 nan 0.000 0.496 122 F N 3.018 123.056 119.950 0.147 0.000 2.405 122 F HA 0.197 5.356 4.527 1.054 0.000 0.358 122 F C 0.464 176.290 175.800 0.042 0.000 1.151 122 F CA -0.444 57.599 58.000 0.072 0.000 1.161 122 F CB 0.453 39.464 39.000 0.018 0.000 1.245 122 F HN 0.537 nan 8.300 nan 0.000 0.545 123 H N 3.935 123.085 119.070 0.133 0.000 2.375 123 H HA 0.375 5.564 4.556 1.054 0.000 0.230 123 H C -0.510 174.754 175.328 -0.107 0.000 1.511 123 H CA -0.442 55.648 56.048 0.070 0.000 1.215 123 H CB -0.081 29.813 29.762 0.220 0.000 1.580 123 H HN 0.228 nan 8.280 nan 0.000 0.537 124 I N 2.377 122.903 120.570 -0.072 0.000 2.337 124 I HA 0.047 4.850 4.170 1.055 0.000 0.291 124 I C 0.923 177.001 176.117 -0.066 0.000 1.046 124 I CA 0.185 61.414 61.300 -0.119 0.000 1.324 124 I CB 1.211 38.983 38.000 -0.378 0.000 1.409 124 I HN 0.636 nan 8.210 nan 0.000 0.494 125 E N 5.773 125.987 120.200 0.023 0.000 2.511 125 E HA 0.101 5.084 4.350 1.055 0.000 0.209 125 E C -0.195 176.415 176.600 0.017 0.000 0.986 125 E CA 0.204 56.604 56.400 -0.001 0.000 0.974 125 E CB 0.499 30.244 29.700 0.074 0.000 1.030 125 E HN 0.735 nan 8.360 nan 0.000 0.490 126 H N -4.271 114.816 119.070 0.028 0.000 3.014 126 H HA 0.529 5.718 4.556 1.055 0.000 0.337 126 H C 0.468 175.801 175.328 0.009 0.000 1.320 126 H CA -0.589 55.434 56.048 -0.041 0.000 1.128 126 H CB 1.173 30.848 29.762 -0.145 0.000 1.862 126 H HN 0.033 nan 8.280 nan 0.000 0.536 127 G N -0.332 108.605 108.800 0.229 0.000 2.436 127 G HA2 0.248 4.841 3.960 1.055 0.000 0.204 127 G HA3 0.248 4.841 3.960 1.055 0.000 0.204 127 G C 0.769 175.771 174.900 0.170 0.000 1.026 127 G CA 0.697 45.930 45.100 0.221 0.000 0.658 127 G HN 2.016 nan 8.290 nan 0.000 0.499 128 G N -0.200 108.693 108.800 0.155 0.000 2.549 128 G HA2 0.262 4.855 3.960 1.055 0.000 0.404 128 G HA3 0.262 4.855 3.960 1.055 0.000 0.404 128 G C -1.436 173.583 174.900 0.197 0.000 1.292 128 G CA 0.380 45.558 45.100 0.130 0.000 0.935 128 G HN 0.521 nan 8.290 nan 0.000 0.512 129 P HA 0.051 nan 4.420 nan 0.000 0.216 129 P C 1.619 179.131 177.300 0.353 0.000 1.153 129 P CA 2.101 65.350 63.100 0.248 0.000 0.844 129 P CB -0.269 31.520 31.700 0.149 0.000 0.787 130 S N -1.276 114.542 115.700 0.197 0.000 3.144 130 S HA -0.242 4.861 4.470 1.055 0.000 0.629 130 S C 0.968 175.612 174.600 0.074 0.000 2.962 130 S CA 0.944 59.212 58.200 0.113 0.000 3.700 130 S CB -1.731 61.519 63.200 0.084 0.000 0.286 130 S HN 0.198 nan 8.310 nan 0.000 1.464 131 Q N 0.220 119.990 119.800 -0.051 0.000 2.373 131 Q HA 0.203 5.176 4.340 1.055 0.000 0.206 131 Q C 1.363 177.338 176.000 -0.042 0.000 0.942 131 Q CA 0.565 56.334 55.803 -0.056 0.000 0.953 131 Q CB -0.483 28.201 28.738 -0.090 0.000 1.022 131 Q HN 0.728 nan 8.270 nan 0.000 0.502 132 Y N 0.506 120.904 120.300 0.164 0.000 2.315 132 Y HA -0.294 4.889 4.550 1.056 0.000 0.288 132 Y C 2.576 178.618 175.900 0.237 0.000 1.154 132 Y CA 1.418 59.671 58.100 0.254 0.000 1.229 132 Y CB 0.127 38.796 38.460 0.348 0.000 0.980 132 Y HN 0.226 nan 8.280 nan 0.000 0.540 133 Q N 0.512 120.461 119.800 0.249 0.000 2.050 133 Q HA -0.196 4.777 4.340 1.055 0.000 0.202 133 Q C 2.092 178.137 176.000 0.076 0.000 0.980 133 Q CA 1.634 57.513 55.803 0.127 0.000 0.840 133 Q CB -0.565 28.216 28.738 0.072 0.000 0.898 133 Q HN 0.467 nan 8.270 nan 0.000 0.424 134 L N -0.047 121.210 121.223 0.057 0.000 2.046 134 L HA -0.094 4.879 4.340 1.055 0.000 0.208 134 L C 2.073 178.964 176.870 0.035 0.000 1.077 134 L CA 1.652 56.503 54.840 0.018 0.000 0.747 134 L CB -0.982 41.078 42.059 0.001 0.000 0.896 134 L HN 0.490 nan 8.230 nan 0.000 0.432 135 L N 0.092 121.372 121.223 0.095 0.000 1.989 135 L HA -0.160 4.813 4.340 1.055 0.000 0.211 135 L C 2.511 179.510 176.870 0.216 0.000 1.071 135 L CA 2.298 57.228 54.840 0.150 0.000 0.749 135 L CB -1.206 40.983 42.059 0.217 0.000 0.890 135 L HN 0.292 nan 8.230 nan 0.000 0.431 136 A N -0.670 122.308 122.820 0.265 0.000 1.933 136 A HA -0.211 4.742 4.320 1.055 0.000 0.218 136 A C 2.076 179.637 177.584 -0.038 0.000 1.175 136 A CA 1.768 53.864 52.037 0.097 0.000 0.628 136 A CB -0.809 18.072 19.000 -0.199 0.000 0.814 136 A HN 0.616 nan 8.150 nan 0.000 0.444 137 N N 0.183 118.851 118.700 -0.053 0.000 2.120 137 N HA -0.099 5.274 4.740 1.055 0.000 0.188 137 N C 1.572 176.989 175.510 -0.155 0.000 1.024 137 N CA 1.598 54.587 53.050 -0.102 0.000 0.852 137 N CB -0.412 38.025 38.487 -0.083 0.000 1.003 137 N HN 0.596 nan 8.380 nan 0.000 0.424 138 I N 0.400 120.871 120.570 -0.165 0.000 2.333 138 I HA -0.147 4.656 4.170 1.055 0.000 0.246 138 I C 1.941 177.755 176.117 -0.504 0.000 1.106 138 I CA 0.538 61.617 61.300 -0.368 0.000 1.411 138 I CB -0.160 37.661 38.000 -0.299 0.000 1.082 138 I HN 0.031 nan 8.210 nan 0.000 0.420 139 L N -0.108 121.043 121.223 -0.121 0.000 2.083 139 L HA -0.226 4.747 4.340 1.055 0.000 0.209 139 L C 2.737 179.685 176.870 0.130 0.000 1.083 139 L CA 1.338 56.272 54.840 0.156 0.000 0.752 139 L CB -0.577 41.715 42.059 0.389 0.000 0.899 139 L HN 0.230 nan 8.230 nan 0.000 0.433 140 S N -0.993 114.688 115.700 -0.030 0.000 2.382 140 S HA -0.222 4.881 4.470 1.055 0.000 0.228 140 S C 2.307 176.830 174.600 -0.128 0.000 1.027 140 S CA 1.678 59.817 58.200 -0.102 0.000 0.991 140 S CB -0.169 62.946 63.200 -0.142 0.000 0.823 140 S HN 0.423 nan 8.310 nan 0.000 0.469 141 S N -0.128 115.454 115.700 -0.197 0.000 2.370 141 S HA -0.056 5.047 4.470 1.055 0.000 0.226 141 S C 1.564 176.098 174.600 -0.109 0.000 1.033 141 S CA 1.432 59.510 58.200 -0.203 0.000 1.011 141 S CB -0.667 62.336 63.200 -0.328 0.000 0.852 141 S HN 0.704 nan 8.310 nan 0.000 0.457 142 F N 1.081 120.968 119.950 -0.106 0.000 2.171 142 F HA -0.031 5.129 4.527 1.055 0.000 0.300 142 F C 2.769 178.587 175.800 0.030 0.000 1.090 142 F CA 1.096 58.999 58.000 -0.162 0.000 1.293 142 F CB -0.220 38.456 39.000 -0.540 0.000 1.013 142 F HN 0.171 nan 8.300 nan 0.000 0.486 143 R N 0.941 121.497 120.500 0.094 0.000 2.105 143 R HA -0.155 4.818 4.340 1.055 0.000 0.239 143 R C 1.895 178.150 176.300 -0.075 0.000 1.135 143 R CA 1.148 57.106 56.100 -0.237 0.000 0.967 143 R CB -0.330 29.640 30.300 -0.550 0.000 0.861 143 R HN 0.324 nan 8.270 nan 0.000 0.442 144 L N -0.261 120.940 121.223 -0.036 0.000 2.554 144 L HA 0.091 5.064 4.340 1.055 0.000 0.226 144 L C 1.609 178.498 176.870 0.033 0.000 1.137 144 L CA 0.359 55.188 54.840 -0.018 0.000 0.863 144 L CB 0.212 42.249 42.059 -0.037 0.000 0.985 144 L HN 0.229 nan 8.230 nan 0.000 0.451 145 A N -1.106 121.768 122.820 0.091 0.000 2.387 145 A HA 0.508 5.461 4.320 1.055 0.000 0.234 145 A C 1.518 179.186 177.584 0.140 0.000 1.253 145 A CA 0.584 52.695 52.037 0.124 0.000 0.894 145 A CB 0.119 19.230 19.000 0.184 0.000 0.963 145 A HN 0.416 nan 8.150 nan 0.000 0.508 146 G N -1.367 107.510 108.800 0.128 0.000 2.380 146 G HA2 -0.170 4.423 3.960 1.055 0.000 0.197 146 G HA3 -0.170 4.423 3.960 1.055 0.000 0.197 146 G C 0.328 175.324 174.900 0.160 0.000 1.001 146 G CA 0.026 45.199 45.100 0.122 0.000 0.668 146 G HN 0.616 nan 8.290 nan 0.000 0.483 147 T N 2.391 117.106 114.554 0.269 0.000 2.743 147 T HA 0.518 5.501 4.350 1.055 0.000 0.290 147 T C -0.415 174.459 174.700 0.290 0.000 0.908 147 T CA 0.057 62.386 62.100 0.381 0.000 1.092 147 T CB 1.772 71.097 68.868 0.762 0.000 0.882 147 T HN 0.141 nan 8.240 nan 0.000 0.531 148 E N 3.561 123.886 120.200 0.208 0.000 2.089 148 E HA 0.516 5.499 4.350 1.055 0.000 0.284 148 E C -0.556 176.164 176.600 0.200 0.000 1.023 148 E CA -0.662 55.790 56.400 0.086 0.000 0.819 148 E CB 0.062 29.798 29.700 0.059 0.000 1.076 148 E HN 0.615 nan 8.360 nan 0.000 0.396 149 F N 0.710 120.741 119.950 0.136 0.000 2.685 149 F HA 0.859 6.019 4.527 1.054 0.000 0.315 149 F C -0.743 175.145 175.800 0.146 0.000 1.126 149 F CA -1.643 56.445 58.000 0.147 0.000 0.950 149 F CB 0.685 39.791 39.000 0.178 0.000 1.360 149 F HN 0.230 nan 8.300 nan 0.000 0.469 150 A N 1.667 124.723 122.820 0.393 0.000 2.295 150 A HA 0.831 5.785 4.320 1.055 0.000 0.318 150 A C -1.280 176.531 177.584 0.379 0.000 1.134 150 A CA -0.804 51.397 52.037 0.274 0.000 0.827 150 A CB 0.944 20.106 19.000 0.269 0.000 1.136 150 A HN 0.819 nan 8.150 nan 0.000 0.493 151 L N 1.750 123.126 121.223 0.255 0.000 2.349 151 L HA 0.578 5.551 4.340 1.055 0.000 0.278 151 L C 0.228 177.281 176.870 0.304 0.000 0.996 151 L CA -0.391 54.643 54.840 0.324 0.000 0.825 151 L CB 2.238 44.404 42.059 0.179 0.000 1.243 151 L HN 0.980 nan 8.230 nan 0.000 0.412 152 T N 0.131 114.837 114.554 0.254 0.000 2.907 152 T HA 0.934 5.917 4.350 1.055 0.000 0.290 152 T C -0.653 173.833 174.700 -0.356 0.000 1.066 152 T CA -0.775 61.239 62.100 -0.143 0.000 1.012 152 T CB 2.527 71.172 68.868 -0.371 0.000 1.184 152 T HN 0.658 nan 8.240 nan 0.000 0.522 153 A N -0.023 122.312 122.820 -0.809 0.000 2.539 153 A HA 0.895 5.849 4.320 1.055 0.000 0.296 153 A C -0.541 176.738 177.584 -0.509 0.000 1.073 153 A CA -0.732 50.839 52.037 -0.777 0.000 0.700 153 A CB 1.384 19.444 19.000 -1.566 0.000 1.296 153 A HN 1.770 nan 8.150 nan 0.000 0.405 154 A N 2.688 125.369 122.820 -0.231 0.000 3.105 154 A HA 0.685 5.638 4.320 1.055 0.000 0.336 154 A C -2.693 174.672 177.584 -0.364 0.000 1.042 154 A CA -1.316 50.641 52.037 -0.133 0.000 0.851 154 A CB 0.013 19.079 19.000 0.110 0.000 1.068 154 A HN 0.531 nan 8.150 nan 0.000 0.477 155 P HA 0.171 nan 4.420 nan 0.000 0.274 155 P C -0.282 176.760 177.300 -0.430 0.000 1.246 155 P CA -0.059 62.837 63.100 -0.340 0.000 0.795 155 P CB 0.837 32.393 31.700 -0.240 0.000 1.006 156 Q N -0.134 119.483 119.800 -0.304 0.000 2.526 156 Q HA 0.103 5.076 4.340 1.055 0.000 0.207 156 Q C 1.287 177.125 176.000 -0.271 0.000 1.078 156 Q CA -0.220 55.389 55.803 -0.325 0.000 1.041 156 Q CB 0.174 28.794 28.738 -0.196 0.000 1.228 156 Q HN 0.577 nan 8.270 nan 0.000 0.603 157 c N -2.242 116.212 118.600 -0.244 0.000 2.626 157 c HA 0.302 5.505 4.570 1.055 0.000 0.266 157 c C 0.709 175.046 174.090 0.411 0.000 1.317 157 c CA -0.837 55.418 56.329 -0.124 0.000 1.716 157 c CB -0.910 41.448 42.510 -0.253 0.000 1.819 157 c HN 0.335 nan 8.230 nan 0.000 0.578 158 V N 1.430 121.510 119.914 0.278 0.000 2.461 158 V HA 0.218 4.971 4.120 1.055 0.000 0.275 158 V C -0.433 175.796 176.094 0.226 0.000 1.047 158 V CA -0.120 62.326 62.300 0.243 0.000 0.955 158 V CB 0.204 32.090 31.823 0.105 0.000 0.988 158 V HN 0.494 nan 8.190 nan 0.000 0.471 159 Y N 7.781 128.040 120.300 -0.068 0.000 2.320 159 Y HA 0.593 5.776 4.550 1.055 0.000 0.334 159 Y C -1.717 174.033 175.900 -0.250 0.000 1.055 159 Y CA -2.199 55.648 58.100 -0.420 0.000 1.143 159 Y CB 1.544 39.463 38.460 -0.902 0.000 1.193 159 Y HN 0.534 nan 8.280 nan 0.000 0.477 160 P HA 0.134 nan 4.420 nan 0.000 0.281 160 P C -1.386 175.661 177.300 -0.422 0.000 1.249 160 P CA -0.420 62.028 63.100 -1.086 0.000 0.810 160 P CB 1.136 32.337 31.700 -0.831 0.000 1.008 161 D N 2.060 122.304 120.400 -0.260 0.000 2.425 161 D HA 0.037 5.310 4.640 1.055 0.000 0.247 161 D C -1.134 175.125 176.300 -0.068 0.000 1.147 161 D CA -1.385 52.592 54.000 -0.039 0.000 0.879 161 D CB 0.654 41.501 40.800 0.079 0.000 1.179 161 D HN 0.156 nan 8.370 nan 0.000 0.456 162 P HA -0.123 nan 4.420 nan 0.000 0.220 162 P C 0.408 177.709 177.300 0.002 0.000 1.148 162 P CA 1.011 64.095 63.100 -0.025 0.000 0.803 162 P CB 0.287 31.979 31.700 -0.012 0.000 0.782 163 N N -0.834 117.868 118.700 0.003 0.000 2.402 163 N HA 0.106 5.479 4.740 1.055 0.000 0.174 163 N C 1.505 177.041 175.510 0.043 0.000 1.027 163 N CA 0.720 53.788 53.050 0.029 0.000 0.891 163 N CB 0.196 38.681 38.487 -0.003 0.000 1.016 163 N HN 0.235 nan 8.380 nan 0.000 0.439 164 L N -0.447 120.787 121.223 0.017 0.000 2.966 164 L HA 0.331 5.304 4.340 1.055 0.000 0.262 164 L C 2.057 178.959 176.870 0.054 0.000 1.165 164 L CA -0.128 54.743 54.840 0.052 0.000 0.978 164 L CB 0.410 42.467 42.059 -0.004 0.000 1.337 164 L HN 0.002 nan 8.230 nan 0.000 0.563 165 G N 1.164 109.958 108.800 -0.010 0.000 2.513 165 G HA2 -0.362 4.231 3.960 1.055 0.000 0.219 165 G HA3 -0.362 4.231 3.960 1.055 0.000 0.219 165 G C 1.639 176.518 174.900 -0.035 0.000 1.160 165 G CA 1.957 47.005 45.100 -0.087 0.000 0.767 165 G HN 0.420 nan 8.290 nan 0.000 0.571 166 T N -1.115 113.439 114.554 0.001 0.000 2.951 166 T HA 0.008 4.991 4.350 1.055 0.000 0.268 166 T C 2.272 176.997 174.700 0.042 0.000 1.073 166 T CA 1.276 63.385 62.100 0.014 0.000 1.134 166 T CB -0.213 68.668 68.868 0.021 0.000 0.884 166 T HN 0.064 nan 8.240 nan 0.000 0.479 167 V N 1.255 121.224 119.914 0.092 0.000 2.453 167 V HA 0.036 4.789 4.120 1.055 0.000 0.247 167 V C 2.603 178.774 176.094 0.130 0.000 1.048 167 V CA 1.021 63.382 62.300 0.100 0.000 1.049 167 V CB -0.680 31.260 31.823 0.194 0.000 0.672 167 V HN 0.453 nan 8.190 nan 0.000 0.457 168 I N 0.824 121.525 120.570 0.219 0.000 2.286 168 I HA -0.242 4.561 4.170 1.055 0.000 0.248 168 I C 2.163 178.358 176.117 0.130 0.000 1.115 168 I CA 1.740 63.200 61.300 0.267 0.000 1.392 168 I CB -0.579 37.557 38.000 0.227 0.000 1.065 168 I HN 0.402 nan 8.210 nan 0.000 0.418 169 N N 0.321 119.060 118.700 0.065 0.000 2.430 169 N HA -0.171 5.202 4.740 1.055 0.000 0.186 169 N C 1.742 177.257 175.510 0.008 0.000 1.032 169 N CA 1.231 54.301 53.050 0.034 0.000 0.893 169 N CB -0.075 38.417 38.487 0.009 0.000 0.957 169 N HN 0.375 nan 8.380 nan 0.000 0.442 170 S N 0.209 115.898 115.700 -0.020 0.000 2.561 170 S HA 0.217 5.320 4.470 1.055 0.000 0.225 170 S C 1.249 175.802 174.600 -0.079 0.000 0.977 170 S CA 0.369 58.533 58.200 -0.061 0.000 0.926 170 S CB 0.053 63.192 63.200 -0.102 0.000 0.769 170 S HN 0.356 nan 8.310 nan 0.000 0.533 171 A N -0.147 122.641 122.820 -0.054 0.000 2.899 171 A HA -0.219 4.734 4.320 1.055 0.000 0.257 171 A C 1.494 179.005 177.584 -0.121 0.000 1.335 171 A CA 1.364 53.374 52.037 -0.044 0.000 0.924 171 A CB -3.068 15.916 19.000 -0.027 0.000 1.105 171 A HN 0.659 nan 8.150 nan 0.000 0.765 172 T N -1.529 112.859 114.554 -0.276 0.000 3.055 172 T HA 0.296 5.279 4.350 1.055 0.000 0.265 172 T C 0.392 174.824 174.700 -0.445 0.000 1.111 172 T CA 1.026 62.882 62.100 -0.407 0.000 1.118 172 T CB -0.437 68.093 68.868 -0.565 0.000 0.909 172 T HN 0.457 nan 8.240 nan 0.000 0.501 173 F N 1.854 121.722 119.950 -0.136 0.000 2.396 173 F HA 0.320 5.480 4.527 1.055 0.000 0.343 173 F C 1.405 177.135 175.800 -0.116 0.000 1.104 173 F CA -0.933 56.972 58.000 -0.159 0.000 1.161 173 F CB 0.888 39.761 39.000 -0.210 0.000 1.146 173 F HN 0.003 nan 8.300 nan 0.000 0.522 174 D N 1.838 122.286 120.400 0.080 0.000 2.183 174 D HA 0.082 5.355 4.640 1.055 0.000 0.203 174 D C 0.506 176.807 176.300 0.002 0.000 0.969 174 D CA 0.931 54.952 54.000 0.035 0.000 0.842 174 D CB 0.297 41.125 40.800 0.047 0.000 0.957 174 D HN 0.471 nan 8.370 nan 0.000 0.484 175 A N 0.010 122.759 122.820 -0.118 0.000 2.606 175 A HA 0.580 5.533 4.320 1.055 0.000 0.293 175 A C -1.559 175.683 177.584 -0.570 0.000 1.082 175 A CA -0.562 51.317 52.037 -0.263 0.000 0.685 175 A CB 1.817 20.595 19.000 -0.371 0.000 1.284 175 A HN -0.053 nan 8.150 nan 0.000 0.408 176 I N 0.287 120.551 120.570 -0.509 0.000 2.582 176 I HA 0.463 5.266 4.170 1.055 0.000 0.292 176 I C -1.719 174.074 176.117 -0.541 0.000 1.066 176 I CA -0.520 60.379 61.300 -0.668 0.000 1.053 176 I CB 1.667 39.479 38.000 -0.313 0.000 1.241 176 I HN 0.853 nan 8.210 nan 0.000 0.421 177 W N 5.904 127.102 121.300 -0.170 0.000 2.362 177 W HA 0.676 5.971 4.660 1.058 0.000 0.316 177 W C -0.665 175.683 176.519 -0.285 0.000 1.024 177 W CA -1.197 56.082 57.345 -0.111 0.000 1.270 177 W CB 0.186 29.587 29.460 -0.097 0.000 1.273 177 W HN 0.019 nan 8.180 nan 0.000 0.424 178 V N 3.822 123.565 119.914 -0.286 0.000 2.530 178 V HA 0.087 4.840 4.120 1.055 0.000 0.282 178 V C 0.507 176.150 176.094 -0.751 0.000 1.048 178 V CA -0.678 61.128 62.300 -0.824 0.000 0.997 178 V CB 0.828 31.758 31.823 -1.488 0.000 0.987 178 V HN 0.532 nan 8.190 nan 0.000 0.477 179 Q N 4.014 123.345 119.800 -0.781 0.000 2.369 179 Q HA 0.281 5.254 4.340 1.055 0.000 0.247 179 Q C -0.901 174.541 176.000 -0.930 0.000 1.083 179 Q CA -0.012 55.253 55.803 -0.896 0.000 0.905 179 Q CB 0.212 28.228 28.738 -1.204 0.000 1.305 179 Q HN 0.654 nan 8.270 nan 0.000 0.465 180 F N 4.266 123.994 119.950 -0.370 0.000 2.669 180 F HA 0.179 5.338 4.527 1.054 0.000 0.353 180 F C -0.468 175.377 175.800 0.075 0.000 1.192 180 F CA -0.538 57.365 58.000 -0.160 0.000 1.317 180 F CB -0.544 38.335 39.000 -0.201 0.000 1.652 180 F HN 0.385 nan 8.300 nan 0.000 0.608 181 Y N -2.916 117.439 120.300 0.091 0.000 2.741 181 Y HA 0.339 5.522 4.550 1.056 0.000 0.339 181 Y C 0.220 176.136 175.900 0.027 0.000 1.226 181 Y CA -2.359 55.801 58.100 0.099 0.000 1.072 181 Y CB 0.405 38.927 38.460 0.103 0.000 1.331 181 Y HN -0.012 nan 8.280 nan 0.000 0.453 182 N N 0.527 119.368 118.700 0.235 0.000 2.708 182 N HA -0.244 5.129 4.740 1.055 0.000 0.251 182 N C -1.043 174.493 175.510 0.043 0.000 1.123 182 N CA 1.471 54.590 53.050 0.115 0.000 0.739 182 N CB -1.062 37.477 38.487 0.086 0.000 1.113 182 N HN 0.824 nan 8.380 nan 0.000 0.561 183 N N -0.962 117.772 118.700 0.058 0.000 2.655 183 N HA 0.255 5.628 4.740 1.055 0.000 0.277 183 N C -2.442 173.118 175.510 0.084 0.000 1.177 183 N CA -1.208 51.871 53.050 0.049 0.000 0.882 183 N CB 1.493 39.993 38.487 0.022 0.000 1.481 183 N HN -0.258 nan 8.380 nan 0.000 0.547 184 P HA -0.029 nan 4.420 nan 0.000 0.226 184 P C 1.036 178.382 177.300 0.076 0.000 1.153 184 P CA 0.789 63.933 63.100 0.073 0.000 0.777 184 P CB 0.522 32.252 31.700 0.049 0.000 0.794 185 Q N -1.080 118.766 119.800 0.077 0.000 2.369 185 Q HA -0.056 4.917 4.340 1.055 0.000 0.206 185 Q C 1.307 177.382 176.000 0.124 0.000 0.963 185 Q CA 1.229 57.082 55.803 0.084 0.000 0.894 185 Q CB -0.453 28.328 28.738 0.072 0.000 0.965 185 Q HN 0.403 nan 8.270 nan 0.000 0.475 186 c N -2.203 116.493 118.600 0.161 0.000 3.626 186 c HA 0.537 5.740 4.570 1.055 0.000 0.276 186 c C 0.825 175.116 174.090 0.334 0.000 1.694 186 c CA -0.659 55.822 56.329 0.253 0.000 1.785 186 c CB -0.577 42.112 42.510 0.298 0.000 3.152 186 c HN 0.141 nan 8.230 nan 0.000 0.571 187 S N -0.819 115.036 115.700 0.258 0.000 2.704 187 S HA 0.679 5.782 4.470 1.055 0.000 0.296 187 S C -0.986 173.773 174.600 0.265 0.000 1.138 187 S CA -0.468 57.922 58.200 0.316 0.000 0.875 187 S CB 0.990 64.393 63.200 0.338 0.000 1.151 187 S HN 0.392 nan 8.310 nan 0.000 0.500 188 Y N 1.804 122.218 120.300 0.191 0.000 2.597 188 Y HA 0.442 5.627 4.550 1.058 0.000 0.336 188 Y C 0.263 176.233 175.900 0.116 0.000 1.216 188 Y CA 1.280 59.458 58.100 0.129 0.000 1.463 188 Y CB 0.380 38.912 38.460 0.120 0.000 1.303 188 Y HN 1.000 nan 8.280 nan 0.000 0.576 189 S N 3.135 118.394 115.700 -0.735 0.000 2.570 189 S HA 0.375 5.478 4.470 1.055 0.000 0.286 189 S C -0.240 174.053 174.600 -0.510 0.000 1.143 189 S CA -0.096 57.803 58.200 -0.502 0.000 0.921 189 S CB 0.586 63.691 63.200 -0.158 0.000 1.108 189 S HN 1.094 nan 8.310 nan 0.000 0.456 190 S N 2.445 117.929 115.700 -0.360 0.000 3.146 190 S HA -0.149 4.954 4.470 1.055 0.000 0.285 190 S C 1.275 175.778 174.600 -0.161 0.000 1.293 190 S CA 1.740 59.828 58.200 -0.186 0.000 1.137 190 S CB -1.818 61.316 63.200 -0.111 0.000 1.357 190 S HN 2.644 nan 8.310 nan 0.000 0.678 191 G N 0.942 109.561 108.800 -0.301 0.000 2.182 191 G HA2 -0.267 4.327 3.960 1.055 0.000 0.248 191 G HA3 -0.267 4.327 3.960 1.055 0.000 0.248 191 G C -0.425 174.522 174.900 0.077 0.000 1.042 191 G CA 0.289 45.439 45.100 0.082 0.000 0.775 191 G HN 0.859 nan 8.290 nan 0.000 0.501 192 N N -0.312 118.341 118.700 -0.079 0.000 2.727 192 N HA 0.598 5.972 4.740 1.055 0.000 0.252 192 N C 0.904 176.401 175.510 -0.022 0.000 1.283 192 N CA 0.445 53.481 53.050 -0.023 0.000 0.782 192 N CB 0.565 39.016 38.487 -0.060 0.000 1.199 192 N HN 0.563 nan 8.380 nan 0.000 0.520 193 A N 1.317 124.204 122.820 0.112 0.000 2.235 193 A HA -0.006 4.947 4.320 1.055 0.000 0.208 193 A C 1.754 179.344 177.584 0.011 0.000 1.172 193 A CA 0.469 52.566 52.037 0.101 0.000 0.786 193 A CB -0.378 18.534 19.000 -0.147 0.000 0.804 193 A HN 0.750 nan 8.150 nan 0.000 0.479 194 E N 0.648 120.859 120.200 0.018 0.000 2.058 194 E HA -0.204 4.779 4.350 1.055 0.000 0.194 194 E C 2.054 178.681 176.600 0.046 0.000 0.997 194 E CA 1.363 57.777 56.400 0.023 0.000 0.801 194 E CB -0.284 29.434 29.700 0.029 0.000 0.746 194 E HN 0.540 nan 8.360 nan 0.000 0.450 195 A N 0.948 123.802 122.820 0.057 0.000 1.940 195 A HA -0.181 4.772 4.320 1.055 0.000 0.219 195 A C 2.166 179.827 177.584 0.128 0.000 1.176 195 A CA 1.533 53.624 52.037 0.089 0.000 0.631 195 A CB -0.682 18.370 19.000 0.086 0.000 0.814 195 A HN 0.427 nan 8.150 nan 0.000 0.446 196 L N -0.825 120.465 121.223 0.111 0.000 2.044 196 L HA -0.055 4.918 4.340 1.055 0.000 0.205 196 L C 2.465 179.361 176.870 0.043 0.000 1.075 196 L CA 2.092 56.980 54.840 0.081 0.000 0.747 196 L CB -0.438 41.665 42.059 0.073 0.000 0.903 196 L HN 0.419 nan 8.230 nan 0.000 0.435 197 M N -0.363 119.260 119.600 0.038 0.000 2.159 197 M HA -0.168 4.945 4.480 1.055 0.000 0.263 197 M C 1.780 178.171 176.300 0.153 0.000 1.063 197 M CA 1.397 56.748 55.300 0.086 0.000 1.110 197 M CB -0.556 32.059 32.600 0.024 0.000 1.374 197 M HN 0.328 nan 8.290 nan 0.000 0.411 198 N N 0.641 119.412 118.700 0.119 0.000 2.270 198 N HA -0.031 5.342 4.740 1.055 0.000 0.181 198 N C 1.707 177.308 175.510 0.152 0.000 1.016 198 N CA 1.516 54.630 53.050 0.107 0.000 0.870 198 N CB -0.266 38.268 38.487 0.079 0.000 0.979 198 N HN 0.338 nan 8.380 nan 0.000 0.431 199 A N 1.141 124.114 122.820 0.255 0.000 1.872 199 A HA -0.108 4.845 4.320 1.055 0.000 0.214 199 A C 2.039 179.958 177.584 0.558 0.000 1.187 199 A CA 0.750 53.046 52.037 0.431 0.000 0.614 199 A CB -1.088 18.285 19.000 0.621 0.000 0.826 199 A HN 0.569 nan 8.150 nan 0.000 0.442 200 W N 1.301 122.764 121.300 0.272 0.000 2.318 200 W HA -0.266 5.029 4.660 1.058 0.000 0.313 200 W C 2.070 178.698 176.519 0.183 0.000 1.221 200 W CA 2.030 59.509 57.345 0.223 0.000 1.266 200 W CB -0.333 29.082 29.460 -0.075 0.000 1.150 200 W HN 0.323 nan 8.180 nan 0.000 0.496 201 R N 0.195 120.625 120.500 -0.117 0.000 2.083 201 R HA -0.238 4.735 4.340 1.055 0.000 0.237 201 R C 2.330 178.451 176.300 -0.299 0.000 1.137 201 R CA 2.221 58.156 56.100 -0.276 0.000 0.951 201 R CB -0.805 29.452 30.300 -0.072 0.000 0.851 201 R HN 0.294 nan 8.270 nan 0.000 0.434 202 E N -0.197 119.883 120.200 -0.200 0.000 2.051 202 E HA -0.216 4.767 4.350 1.055 0.000 0.192 202 E C 1.643 177.933 176.600 -0.517 0.000 0.991 202 E CA 1.393 57.578 56.400 -0.359 0.000 0.799 202 E CB -0.101 29.386 29.700 -0.354 0.000 0.748 202 E HN 0.343 nan 8.360 nan 0.000 0.449 203 W N 0.843 121.933 121.300 -0.351 0.000 2.355 203 W HA -0.168 5.127 4.660 1.057 0.000 0.309 203 W C 2.935 179.202 176.519 -0.421 0.000 1.206 203 W CA 1.749 58.913 57.345 -0.300 0.000 1.284 203 W CB -0.476 28.968 29.460 -0.027 0.000 1.145 203 W HN 0.199 nan 8.180 nan 0.000 0.502 204 S N -0.446 114.956 115.700 -0.496 0.000 2.423 204 S HA -0.165 4.938 4.470 1.055 0.000 0.231 204 S C 1.648 176.004 174.600 -0.406 0.000 1.014 204 S CA 1.403 59.209 58.200 -0.656 0.000 0.965 204 S CB -0.570 61.836 63.200 -1.323 0.000 0.785 204 S HN 0.251 nan 8.310 nan 0.000 0.495 205 M N 0.502 119.887 119.600 -0.358 0.000 2.357 205 M HA 0.185 5.298 4.480 1.055 0.000 0.266 205 M C 2.101 178.289 176.300 -0.186 0.000 1.095 205 M CA 1.012 56.178 55.300 -0.223 0.000 1.156 205 M CB -0.154 32.324 32.600 -0.203 0.000 1.365 205 M HN 0.249 nan 8.290 nan 0.000 0.447 206 K N 0.388 120.597 120.400 -0.319 0.000 2.335 206 K HA 0.276 5.229 4.320 1.055 0.000 0.195 206 K C 0.561 177.086 176.600 -0.125 0.000 1.058 206 K CA -0.057 56.048 56.287 -0.303 0.000 0.988 206 K CB 0.408 32.517 32.500 -0.652 0.000 0.880 206 K HN 0.137 nan 8.250 nan 0.000 0.513 207 A N 2.270 125.051 122.820 -0.066 0.000 2.492 207 A HA 0.059 5.012 4.320 1.055 0.000 0.254 207 A C -0.219 177.436 177.584 0.119 0.000 1.091 207 A CA 0.022 52.153 52.037 0.157 0.000 0.768 207 A CB -0.028 19.182 19.000 0.349 0.000 1.028 207 A HN 0.231 nan 8.150 nan 0.000 0.498 208 R N 2.184 122.760 120.500 0.126 0.000 3.268 208 R HA 0.255 5.228 4.340 1.055 0.000 0.217 208 R C -0.114 176.245 176.300 0.098 0.000 1.568 208 R CA 0.201 56.356 56.100 0.091 0.000 1.322 208 R CB -0.108 30.231 30.300 0.065 0.000 1.280 208 R HN 0.705 nan 8.270 nan 0.000 0.667 209 T N -0.878 113.737 114.554 0.102 0.000 2.821 209 T HA 0.194 5.177 4.350 1.055 0.000 0.306 209 T C 0.404 175.160 174.700 0.093 0.000 1.313 209 T CA -0.799 61.357 62.100 0.094 0.000 1.012 209 T CB 1.370 70.300 68.868 0.102 0.000 1.298 209 T HN 0.128 nan 8.240 nan 0.000 0.502 210 K N 1.030 121.480 120.400 0.083 0.000 2.228 210 K HA 0.248 5.201 4.320 1.055 0.000 0.202 210 K C 0.181 176.842 176.600 0.101 0.000 1.051 210 K CA 0.929 57.274 56.287 0.097 0.000 0.960 210 K CB 0.140 32.689 32.500 0.081 0.000 0.743 210 K HN 0.311 nan 8.250 nan 0.000 0.458 211 K N 0.844 121.299 120.400 0.091 0.000 2.507 211 K HA 0.340 5.293 4.320 1.055 0.000 0.252 211 K C -1.062 175.613 176.600 0.126 0.000 0.943 211 K CA -0.617 55.721 56.287 0.085 0.000 0.808 211 K CB 2.624 35.206 32.500 0.136 0.000 1.142 211 K HN -0.313 nan 8.250 nan 0.000 0.426 212 V N 4.315 124.307 119.914 0.130 0.000 2.417 212 V HA 0.493 5.246 4.120 1.055 0.000 0.291 212 V C -0.595 175.680 176.094 0.302 0.000 1.024 212 V CA -0.791 61.657 62.300 0.247 0.000 0.861 212 V CB 0.807 32.789 31.823 0.265 0.000 0.985 212 V HN 0.483 nan 8.190 nan 0.000 0.436 213 F N 4.043 124.099 119.950 0.177 0.000 2.458 213 F HA 0.648 5.806 4.527 1.051 0.000 0.330 213 F C -0.036 175.952 175.800 0.314 0.000 1.082 213 F CA -0.983 57.153 58.000 0.227 0.000 0.995 213 F CB 1.650 40.852 39.000 0.337 0.000 1.170 213 F HN 0.217 nan 8.300 nan 0.000 0.478 214 L N 2.373 123.880 121.223 0.474 0.000 2.265 214 L HA 0.522 5.495 4.340 1.055 0.000 0.288 214 L C 0.536 177.518 176.870 0.187 0.000 1.058 214 L CA -0.040 55.021 54.840 0.367 0.000 0.809 214 L CB 0.624 42.764 42.059 0.135 0.000 1.179 214 L HN 0.719 nan 8.230 nan 0.000 0.429 215 G N 3.255 112.127 108.800 0.119 0.000 2.322 215 G HA2 0.617 5.210 3.960 1.055 0.000 0.309 215 G HA3 0.617 5.210 3.960 1.055 0.000 0.309 215 G C -1.012 173.922 174.900 0.057 0.000 1.121 215 G CA -0.165 45.039 45.100 0.174 0.000 0.886 215 G HN 0.306 nan 8.290 nan 0.000 0.447 216 F N 1.937 122.119 119.950 0.387 0.000 2.577 216 F HA 0.475 5.635 4.527 1.054 0.000 0.318 216 F C -2.130 173.623 175.800 -0.079 0.000 1.065 216 F CA -2.284 55.833 58.000 0.195 0.000 0.929 216 F CB 3.235 42.250 39.000 0.025 0.000 1.237 216 F HN 0.234 nan 8.300 nan 0.000 0.468 217 P HA 0.174 nan 4.420 nan 0.000 0.275 217 P C -0.388 176.861 177.300 -0.085 0.000 1.227 217 P CA -0.109 62.948 63.100 -0.071 0.000 0.781 217 P CB 1.207 32.911 31.700 0.008 0.000 0.906 218 A N 1.771 124.563 122.820 -0.047 0.000 2.208 218 A HA 0.018 4.971 4.320 1.055 0.000 0.209 218 A C 0.599 178.303 177.584 0.201 0.000 1.161 218 A CA 1.183 53.170 52.037 -0.084 0.000 0.782 218 A CB -0.686 18.374 19.000 0.101 0.000 0.816 218 A HN 0.661 nan 8.150 nan 0.000 0.477 219 H N -2.168 116.872 119.070 -0.049 0.000 3.094 219 H HA 0.212 5.400 4.556 1.053 0.000 0.346 219 H C -2.833 172.102 175.328 -0.655 0.000 1.238 219 H CA -0.898 54.921 56.048 -0.383 0.000 1.209 219 H CB 1.783 31.346 29.762 -0.331 0.000 1.911 219 H HN -0.106 nan 8.280 nan 0.000 0.540 220 P HA -0.089 nan 4.420 nan 0.000 0.219 220 P C 0.639 177.770 177.300 -0.282 0.000 1.146 220 P CA 1.180 63.898 63.100 -0.636 0.000 0.808 220 P CB 0.385 31.689 31.700 -0.660 0.000 0.779 221 D N -1.399 118.880 120.400 -0.201 0.000 2.355 221 D HA 0.084 5.357 4.640 1.055 0.000 0.218 221 D C 1.772 177.708 176.300 -0.605 0.000 1.004 221 D CA 0.441 54.199 54.000 -0.403 0.000 0.880 221 D CB -0.213 40.212 40.800 -0.625 0.000 0.911 221 D HN 0.075 nan 8.370 nan 0.000 0.528 222 A N 0.061 122.460 122.820 -0.701 0.000 2.067 222 A HA 0.419 5.372 4.320 1.055 0.000 0.217 222 A C 1.141 178.723 177.584 -0.004 0.000 1.156 222 A CA 0.962 52.692 52.037 -0.510 0.000 0.683 222 A CB 0.242 19.009 19.000 -0.389 0.000 0.808 222 A HN 0.196 nan 8.150 nan 0.000 0.455 223 A N -2.770 120.033 122.820 -0.029 0.000 2.569 223 A HA 0.586 5.539 4.320 1.055 0.000 0.290 223 A C 1.072 178.691 177.584 0.058 0.000 1.136 223 A CA 0.085 52.152 52.037 0.050 0.000 0.710 223 A CB 0.105 19.130 19.000 0.042 0.000 1.303 223 A HN 0.571 nan 8.150 nan 0.000 0.413 224 G N -0.246 108.605 108.800 0.086 0.000 2.421 224 G HA2 0.323 4.916 3.960 1.055 0.000 0.217 224 G HA3 0.323 4.916 3.960 1.055 0.000 0.217 224 G C 0.676 175.629 174.900 0.089 0.000 1.143 224 G CA 1.623 46.767 45.100 0.073 0.000 0.784 224 G HN 1.934 nan 8.290 nan 0.000 0.541 225 S N -3.906 111.873 115.700 0.132 0.000 2.615 225 S HA 0.547 5.650 4.470 1.055 0.000 0.269 225 S C 0.346 175.088 174.600 0.237 0.000 1.161 225 S CA 0.348 58.642 58.200 0.156 0.000 0.817 225 S CB 1.424 64.698 63.200 0.123 0.000 1.131 225 S HN 1.658 nan 8.310 nan 0.000 0.467 226 G N -0.209 108.752 108.800 0.268 0.000 2.179 226 G HA2 -0.211 4.383 3.960 1.055 0.000 0.220 226 G HA3 -0.211 4.383 3.960 1.055 0.000 0.220 226 G C -0.185 174.957 174.900 0.403 0.000 0.990 226 G CA -0.014 45.304 45.100 0.364 0.000 0.646 226 G HN 1.513 nan 8.290 nan 0.000 0.517 227 Y N 1.358 121.794 120.300 0.227 0.000 2.620 227 Y HA 0.542 5.723 4.550 1.052 0.000 0.330 227 Y C 0.508 176.533 175.900 0.208 0.000 1.186 227 Y CA 0.459 58.655 58.100 0.160 0.000 1.467 227 Y CB 0.402 38.891 38.460 0.048 0.000 1.262 227 Y HN 0.287 nan 8.280 nan 0.000 0.550 228 M N 10.201 129.344 119.600 -0.762 0.000 2.204 228 M HA 0.447 5.560 4.480 1.055 0.000 0.293 228 M C -2.776 172.952 176.300 -0.953 0.000 0.994 228 M CA -2.216 52.600 55.300 -0.806 0.000 0.925 228 M CB 1.765 33.893 32.600 -0.787 0.000 1.577 228 M HN 0.397 nan 8.290 nan 0.000 0.439 229 P HA 0.119 nan 4.420 nan 0.000 0.267 229 P C -2.319 174.720 177.300 -0.434 0.000 1.200 229 P CA -0.737 62.130 63.100 -0.387 0.000 0.772 229 P CB 0.002 31.601 31.700 -0.168 0.000 0.855 230 P HA -0.165 nan 4.420 nan 0.000 0.218 230 P C 0.903 177.909 177.300 -0.491 0.000 1.149 230 P CA 1.522 64.157 63.100 -0.775 0.000 0.817 230 P CB -0.035 31.080 31.700 -0.975 0.000 0.785 231 E N 0.493 120.482 120.200 -0.351 0.000 2.110 231 E HA -0.149 4.834 4.350 1.055 0.000 0.193 231 E C 1.837 178.284 176.600 -0.255 0.000 0.988 231 E CA 1.225 57.468 56.400 -0.262 0.000 0.804 231 E CB -0.785 28.790 29.700 -0.209 0.000 0.745 231 E HN 0.344 nan 8.360 nan 0.000 0.458 232 K N 0.393 120.615 120.400 -0.297 0.000 2.103 232 K HA 0.006 4.959 4.320 1.055 0.000 0.204 232 K C 2.123 178.551 176.600 -0.287 0.000 1.052 232 K CA 0.914 57.046 56.287 -0.258 0.000 0.945 232 K CB -0.073 32.244 32.500 -0.304 0.000 0.722 232 K HN -0.018 nan 8.250 nan 0.000 0.443 233 V N 2.224 121.848 119.914 -0.483 0.000 2.343 233 V HA -0.266 4.487 4.120 1.055 0.000 0.247 233 V C 2.112 177.717 176.094 -0.815 0.000 1.051 233 V CA 1.748 63.657 62.300 -0.651 0.000 1.036 233 V CB -0.374 30.986 31.823 -0.771 0.000 0.654 233 V HN 0.289 nan 8.190 nan 0.000 0.451 234 K N -0.987 118.989 120.400 -0.706 0.000 2.057 234 K HA -0.159 4.794 4.320 1.055 0.000 0.206 234 K C 2.107 178.561 176.600 -0.243 0.000 1.050 234 K CA 1.773 57.696 56.287 -0.608 0.000 0.935 234 K CB -0.279 32.057 32.500 -0.274 0.000 0.715 234 K HN 0.460 nan 8.250 nan 0.000 0.439 235 F N 0.612 120.395 119.950 -0.279 0.000 2.187 235 F HA -0.102 5.057 4.527 1.053 0.000 0.295 235 F C 2.131 177.867 175.800 -0.106 0.000 1.091 235 F CA 1.461 59.354 58.000 -0.178 0.000 1.308 235 F CB -0.050 38.823 39.000 -0.212 0.000 1.030 235 F HN 0.091 nan 8.300 nan 0.000 0.487 236 H N -1.921 117.044 119.070 -0.176 0.000 2.399 236 H HA 0.046 5.235 4.556 1.054 0.000 0.300 236 H C 2.063 177.249 175.328 -0.237 0.000 1.048 236 H CA 1.128 57.059 56.048 -0.195 0.000 1.370 236 H CB 0.370 30.072 29.762 -0.099 0.000 1.428 236 H HN 0.113 nan 8.280 nan 0.000 0.534 237 V N 0.064 119.882 119.914 -0.159 0.000 2.581 237 V HA -0.133 4.620 4.120 1.055 0.000 0.240 237 V C 1.829 177.823 176.094 -0.167 0.000 1.054 237 V CA 0.657 62.821 62.300 -0.227 0.000 1.076 237 V CB -0.282 31.392 31.823 -0.248 0.000 0.748 237 V HN 0.312 nan 8.190 nan 0.000 0.474 238 F N 0.760 120.540 119.950 -0.283 0.000 2.091 238 F HA -0.081 5.076 4.527 1.050 0.000 0.299 238 F C 0.121 175.713 175.800 -0.347 0.000 1.103 238 F CA 1.183 58.971 58.000 -0.354 0.000 1.228 238 F CB -2.676 36.186 39.000 -0.230 0.000 0.984 238 F HN 0.285 nan 8.300 nan 0.000 0.477 239 P HA -0.150 nan 4.420 nan 0.000 0.215 239 P C 1.615 178.841 177.300 -0.123 0.000 1.153 239 P CA 2.405 65.435 63.100 -0.117 0.000 0.853 239 P CB -0.175 31.431 31.700 -0.157 0.000 0.788 240 A N -0.167 122.578 122.820 -0.125 0.000 1.897 240 A HA 0.007 4.960 4.320 1.055 0.000 0.215 240 A C 2.320 179.866 177.584 -0.064 0.000 1.181 240 A CA 1.813 53.809 52.037 -0.068 0.000 0.620 240 A CB -1.561 17.416 19.000 -0.037 0.000 0.821 240 A HN 0.176 nan 8.150 nan 0.000 0.443 241 A N -0.117 122.529 122.820 -0.289 0.000 1.969 241 A HA -0.117 4.836 4.320 1.055 0.000 0.218 241 A C 2.001 179.295 177.584 -0.484 0.000 1.169 241 A CA 1.685 53.436 52.037 -0.477 0.000 0.635 241 A CB -0.382 17.966 19.000 -1.088 0.000 0.810 241 A HN 0.523 nan 8.150 nan 0.000 0.445 242 K N -0.091 119.995 120.400 -0.525 0.000 2.439 242 K HA -0.018 4.935 4.320 1.055 0.000 0.197 242 K C 1.032 177.582 176.600 -0.082 0.000 1.041 242 K CA 0.814 56.895 56.287 -0.344 0.000 0.970 242 K CB 0.005 32.328 32.500 -0.294 0.000 0.773 242 K HN 0.406 nan 8.250 nan 0.000 0.479 243 K N 0.564 120.945 120.400 -0.031 0.000 2.505 243 K HA 0.047 5.000 4.320 1.055 0.000 0.192 243 K C 0.310 176.947 176.600 0.062 0.000 1.025 243 K CA 0.009 56.316 56.287 0.032 0.000 1.086 243 K CB 0.524 33.049 32.500 0.041 0.000 0.840 243 K HN -0.113 nan 8.250 nan 0.000 0.514 244 S N 0.434 116.177 115.700 0.073 0.000 2.462 244 S HA 0.135 5.238 4.470 1.055 0.000 0.294 244 S C 0.919 175.516 174.600 -0.006 0.000 1.144 244 S CA -0.909 57.268 58.200 -0.038 0.000 1.088 244 S CB 0.422 63.649 63.200 0.044 0.000 1.009 244 S HN 0.333 nan 8.310 nan 0.000 0.484 245 Y N 3.493 123.867 120.300 0.124 0.000 2.497 245 Y HA 0.232 5.415 4.550 1.055 0.000 0.292 245 Y C 1.510 177.481 175.900 0.119 0.000 1.137 245 Y CA 0.730 58.891 58.100 0.102 0.000 1.285 245 Y CB -0.393 38.103 38.460 0.060 0.000 0.991 245 Y HN 0.536 nan 8.280 nan 0.000 0.556 246 K N 0.240 120.538 120.400 -0.169 0.000 2.374 246 K HA 0.072 5.025 4.320 1.055 0.000 0.196 246 K C -0.333 176.349 176.600 0.136 0.000 1.023 246 K CA -0.367 55.930 56.287 0.017 0.000 1.103 246 K CB -0.072 32.374 32.500 -0.090 0.000 0.848 246 K HN 0.196 nan 8.250 nan 0.000 0.528 247 F N 1.024 121.013 119.950 0.065 0.000 2.541 247 F HA 0.128 5.286 4.527 1.053 0.000 0.378 247 F C 1.109 176.839 175.800 -0.116 0.000 1.068 247 F CA -0.203 57.855 58.000 0.096 0.000 1.199 247 F CB 0.927 39.965 39.000 0.065 0.000 1.091 247 F HN -0.020 nan 8.300 nan 0.000 0.555 248 G N 3.119 111.347 108.800 -0.954 0.000 2.762 248 G HA2 0.464 5.057 3.960 1.055 0.000 0.209 248 G HA3 0.464 5.057 3.960 1.055 0.000 0.209 248 G C 0.520 174.290 174.900 -1.884 0.000 1.134 248 G CA 0.361 44.636 45.100 -1.376 0.000 0.781 248 G HN 1.360 nan 8.290 nan 0.000 0.528 249 G N -0.303 107.305 108.800 -1.987 0.000 2.293 249 G HA2 0.245 4.838 3.960 1.055 0.000 0.282 249 G HA3 0.245 4.838 3.960 1.055 0.000 0.282 249 G C -0.958 173.852 174.900 -0.150 0.000 1.299 249 G CA -0.380 44.144 45.100 -0.960 0.000 1.018 249 G HN 0.910 nan 8.290 nan 0.000 0.478 250 I N -2.573 118.220 120.570 0.371 0.000 2.846 250 I HA 0.914 5.717 4.170 1.055 0.000 0.307 250 I C -0.219 176.232 176.117 0.556 0.000 1.053 250 I CA -1.330 60.304 61.300 0.557 0.000 1.050 250 I CB 2.265 40.655 38.000 0.650 0.000 1.239 250 I HN 0.827 nan 8.210 nan 0.000 0.439 251 M N 5.059 124.916 119.600 0.429 0.000 2.535 251 M HA 0.586 5.699 4.480 1.055 0.000 0.314 251 M C -2.215 174.245 176.300 0.267 0.000 1.153 251 M CA -0.740 54.675 55.300 0.192 0.000 0.924 251 M CB 2.184 34.780 32.600 -0.008 0.000 1.710 251 M HN 0.759 nan 8.290 nan 0.000 0.451 252 L N 3.830 125.176 121.223 0.205 0.000 2.356 252 L HA 0.448 5.422 4.340 1.055 0.000 0.277 252 L C -1.200 175.833 176.870 0.271 0.000 0.996 252 L CA -0.532 54.438 54.840 0.216 0.000 0.822 252 L CB 2.077 44.246 42.059 0.184 0.000 1.256 252 L HN 0.712 nan 8.230 nan 0.000 0.413 253 W N 6.033 127.362 121.300 0.048 0.000 2.311 253 W HA 0.325 5.620 4.660 1.057 0.000 0.317 253 W C -1.210 175.346 176.519 0.062 0.000 1.065 253 W CA -0.184 57.181 57.345 0.034 0.000 1.364 253 W CB 1.252 30.616 29.460 -0.161 0.000 1.233 253 W HN 0.696 nan 8.180 nan 0.000 0.409 254 D N 1.209 121.505 120.400 -0.173 0.000 2.677 254 D HA 0.137 5.410 4.640 1.055 0.000 0.298 254 D C 0.598 176.840 176.300 -0.098 0.000 1.250 254 D CA -0.667 53.168 54.000 -0.276 0.000 0.888 254 D CB 0.948 41.240 40.800 -0.845 0.000 1.397 254 D HN 0.039 nan 8.370 nan 0.000 0.461 255 S N -1.160 114.468 115.700 -0.119 0.000 2.378 255 S HA -0.313 4.790 4.470 1.055 0.000 0.229 255 S C 1.678 176.266 174.600 -0.020 0.000 1.052 255 S CA 1.809 59.982 58.200 -0.045 0.000 1.084 255 S CB -0.773 62.437 63.200 0.016 0.000 0.950 255 S HN 0.504 nan 8.310 nan 0.000 0.440 256 Y N 0.207 120.344 120.300 -0.271 0.000 2.114 256 Y HA -0.209 4.975 4.550 1.056 0.000 0.282 256 Y C 1.875 177.556 175.900 -0.366 0.000 1.165 256 Y CA 2.106 59.979 58.100 -0.379 0.000 1.148 256 Y CB -0.811 37.309 38.460 -0.566 0.000 0.972 256 Y HN 0.440 nan 8.280 nan 0.000 0.504 257 W N 0.093 121.305 121.300 -0.146 0.000 2.436 257 W HA -0.073 5.219 4.660 1.052 0.000 0.284 257 W C 2.259 178.735 176.519 -0.072 0.000 1.225 257 W CA 0.965 58.192 57.345 -0.198 0.000 1.271 257 W CB -0.360 29.045 29.460 -0.091 0.000 1.114 257 W HN 0.094 nan 8.180 nan 0.000 0.559 258 D N -0.545 119.977 120.400 0.203 0.000 2.178 258 D HA -0.149 5.124 4.640 1.055 0.000 0.202 258 D C 1.965 178.367 176.300 0.169 0.000 0.974 258 D CA 1.642 55.782 54.000 0.233 0.000 0.841 258 D CB -0.218 40.741 40.800 0.264 0.000 0.953 258 D HN -0.117 nan 8.370 nan 0.000 0.478 259 T N -0.709 113.886 114.554 0.068 0.000 2.759 259 T HA -0.119 4.864 4.350 1.055 0.000 0.269 259 T C 2.023 176.719 174.700 -0.007 0.000 1.042 259 T CA 1.148 63.258 62.100 0.018 0.000 1.140 259 T CB -0.240 68.588 68.868 -0.067 0.000 0.864 259 T HN 0.001 nan 8.240 nan 0.000 0.455 260 V N 1.714 121.599 119.914 -0.049 0.000 2.346 260 V HA -0.095 4.658 4.120 1.055 0.000 0.244 260 V C 2.729 178.899 176.094 0.126 0.000 1.037 260 V CA 1.939 64.225 62.300 -0.023 0.000 1.029 260 V CB -0.535 31.230 31.823 -0.097 0.000 0.663 260 V HN 0.637 nan 8.190 nan 0.000 0.454 261 S N -0.865 114.977 115.700 0.237 0.000 2.478 261 S HA -0.044 5.059 4.470 1.055 0.000 0.222 261 S C 0.975 175.703 174.600 0.213 0.000 1.008 261 S CA 0.624 58.993 58.200 0.281 0.000 0.928 261 S CB -0.343 63.097 63.200 0.399 0.000 0.781 261 S HN 0.580 nan 8.310 nan 0.000 0.518 262 N N 0.077 118.892 118.700 0.192 0.000 2.714 262 N HA -0.188 5.185 4.740 1.055 0.000 0.250 262 N C 0.002 175.617 175.510 0.175 0.000 1.117 262 N CA 0.851 53.989 53.050 0.146 0.000 0.719 262 N CB -2.410 36.120 38.487 0.072 0.000 1.081 262 N HN 0.563 nan 8.380 nan 0.000 0.557 263 F N 1.454 121.475 119.950 0.118 0.000 2.091 263 F HA -0.281 4.877 4.527 1.053 0.000 0.299 263 F C 2.453 178.304 175.800 0.084 0.000 1.103 263 F CA 2.157 60.226 58.000 0.114 0.000 1.228 263 F CB -0.160 38.948 39.000 0.180 0.000 0.984 263 F HN 0.304 nan 8.300 nan 0.000 0.477 264 S N -1.210 114.722 115.700 0.387 0.000 2.383 264 S HA -0.184 4.920 4.470 1.055 0.000 0.227 264 S C 2.131 176.741 174.600 0.017 0.000 1.026 264 S CA 1.259 59.599 58.200 0.232 0.000 0.981 264 S CB -0.883 62.442 63.200 0.209 0.000 0.818 264 S HN 0.364 nan 8.310 nan 0.000 0.472 265 S N 2.176 117.866 115.700 -0.017 0.000 2.374 265 S HA -0.091 5.012 4.470 1.055 0.000 0.227 265 S C 1.906 176.429 174.600 -0.128 0.000 1.037 265 S CA 1.618 59.756 58.200 -0.104 0.000 1.024 265 S CB -0.315 62.842 63.200 -0.072 0.000 0.861 265 S HN 0.637 nan 8.310 nan 0.000 0.456 266 K N 0.512 120.838 120.400 -0.122 0.000 2.103 266 K HA 0.118 5.071 4.320 1.055 0.000 0.204 266 K C 1.693 178.181 176.600 -0.187 0.000 1.052 266 K CA 0.737 56.922 56.287 -0.170 0.000 0.945 266 K CB -0.092 32.273 32.500 -0.223 0.000 0.722 266 K HN 0.252 nan 8.250 nan 0.000 0.443 267 I N 0.971 121.428 120.570 -0.189 0.000 3.001 267 I HA -0.149 4.654 4.170 1.055 0.000 0.268 267 I C 1.597 177.721 176.117 0.013 0.000 1.267 267 I CA 1.398 62.644 61.300 -0.091 0.000 1.472 267 I CB -0.289 37.718 38.000 0.013 0.000 1.089 267 I HN 0.195 nan 8.210 nan 0.000 0.468 268 L N -0.456 120.731 121.223 -0.059 0.000 2.638 268 L HA 0.320 5.293 4.340 1.055 0.000 0.232 268 L C 0.702 177.488 176.870 -0.139 0.000 1.099 268 L CA 0.150 54.942 54.840 -0.080 0.000 0.883 268 L CB 0.296 42.263 42.059 -0.153 0.000 1.136 268 L HN 0.294 nan 8.230 nan 0.000 0.492 269 G N 1.453 110.161 108.800 -0.153 0.000 3.295 269 G HA2 -0.208 4.385 3.960 1.055 0.000 0.686 269 G HA3 -0.208 4.385 3.960 1.055 0.000 0.686 269 G C -0.280 174.401 174.900 -0.365 0.000 0.958 269 G CA -0.769 44.230 45.100 -0.170 0.000 0.787 269 G HN 0.238 nan 8.290 nan 0.000 0.523 270 E N 0.789 120.782 120.200 -0.346 0.000 3.471 270 E HA 0.079 5.062 4.350 1.055 0.000 0.240 270 E C 1.817 177.679 176.600 -1.230 0.000 0.916 270 E CA 0.940 57.011 56.400 -0.548 0.000 0.943 270 E CB 0.009 29.559 29.700 -0.250 0.000 0.889 270 E HN 1.072 nan 8.360 nan 0.000 0.575 271 G N 5.202 113.548 108.800 -0.756 0.000 2.657 271 G HA2 -0.211 4.382 3.960 1.055 0.000 0.210 271 G HA3 -0.211 4.382 3.960 1.055 0.000 0.210 271 G C 0.537 175.199 174.900 -0.396 0.000 1.145 271 G CA -0.177 44.571 45.100 -0.588 0.000 0.776 271 G HN 0.651 nan 8.290 nan 0.000 0.540 272 W N 0.000 121.281 121.300 -0.032 0.000 2.388 272 W HA 0.000 4.649 4.660 -0.018 0.000 0.303 272 W CA 0.000 57.329 57.345 -0.026 0.000 1.226 272 W CB 0.000 29.450 29.460 -0.016 0.000 1.126 272 W HN 0.000 nan 8.180 nan 0.000 0.535