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 1lvu_1_A DATA FIRST_RESID 2 DATA SEQUENCE QNGYTYEDYQ DTAKWLLSHT EQRPQVAVIC GSGLGGLVNK LTQAQTFDYS DATA SEQUENCE EIPNFPESTV PGHAGRLVFG ILNGRACVMM QGRFHMYEGY PFWKVTFPVR DATA SEQUENCE VFRLLGVETL VVTNAAGGLN PNFEVGDIML IRDHINLPGF SGQNPLRGPN DATA SEQUENCE EERFGVRFPA MSDAYDRDMR QKAHSTWKQM GEQRELQEGT YVMLGGPNFE DATA SEQUENCE TVAECRLLRN LGADAVGMST VPEVIVARHC GLRVFGFSLI TNKVIMDYEX DATA SEQUENCE XXXXXXXXXX EAGKQAAQKL EQFVSLLMAS IPV 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.865 176.000 -0.225 0.000 1.003 2 Q CA 0.000 55.739 55.803 -0.107 0.000 1.022 2 Q CB 0.000 28.686 28.738 -0.086 0.000 1.108 3 N N 0.475 118.925 118.700 -0.416 0.000 2.371 3 N HA -0.135 4.605 4.740 0.000 0.000 0.286 3 N C 0.796 175.670 175.510 -1.061 0.000 1.438 3 N CA 1.206 53.843 53.050 -0.687 0.000 0.640 3 N CB -0.743 37.690 38.487 -0.091 0.000 0.914 3 N HN 0.736 nan 8.380 nan 0.000 0.495 4 G N 2.002 109.411 108.800 -2.318 0.000 2.605 4 G HA2 -0.246 3.714 3.960 0.000 0.000 0.222 4 G HA3 -0.246 3.714 3.960 0.000 0.000 0.222 4 G C 0.351 174.753 174.900 -0.831 0.000 1.092 4 G CA 1.137 45.251 45.100 -1.642 0.000 0.730 4 G HN 0.624 nan 8.290 nan 0.000 0.588 5 Y N -0.736 119.335 120.300 -0.382 0.000 2.320 5 Y HA 0.553 5.103 4.550 0.000 0.000 0.324 5 Y C 0.801 176.706 175.900 0.008 0.000 1.190 5 Y CA -0.691 57.314 58.100 -0.159 0.000 1.215 5 Y CB 1.519 39.849 38.460 -0.217 0.000 1.221 5 Y HN -0.115 nan 8.280 nan 0.000 0.486 6 T N 1.096 115.785 114.554 0.225 0.000 2.945 6 T HA 0.120 4.470 4.350 0.000 0.000 0.286 6 T C 0.764 175.728 174.700 0.440 0.000 1.025 6 T CA -0.351 61.910 62.100 0.269 0.000 1.039 6 T CB 0.426 69.387 68.868 0.155 0.000 1.068 6 T HN 0.619 nan 8.240 nan 0.000 0.497 7 Y N 1.979 122.477 120.300 0.331 0.000 2.102 7 Y HA -0.170 4.380 4.550 0.000 0.000 0.280 7 Y C 2.232 178.317 175.900 0.307 0.000 1.178 7 Y CA 2.411 60.715 58.100 0.340 0.000 1.146 7 Y CB -0.068 38.422 38.460 0.050 0.000 0.968 7 Y HN 0.817 nan 8.280 nan 0.000 0.504 8 E N -0.515 119.801 120.200 0.193 0.000 2.265 8 E HA -0.198 4.152 4.350 0.000 0.000 0.196 8 E C 1.652 178.288 176.600 0.060 0.000 0.996 8 E CA 0.920 57.364 56.400 0.072 0.000 0.832 8 E CB -0.110 29.655 29.700 0.108 0.000 0.756 8 E HN 0.591 nan 8.360 nan 0.000 0.491 9 D N 0.100 120.557 120.400 0.095 0.000 2.117 9 D HA -0.153 4.487 4.640 0.000 0.000 0.197 9 D C 1.690 178.018 176.300 0.047 0.000 0.987 9 D CA 1.133 55.163 54.000 0.050 0.000 0.829 9 D CB -0.270 40.558 40.800 0.046 0.000 0.961 9 D HN 0.281 nan 8.370 nan 0.000 0.460 10 Y N 1.554 121.897 120.300 0.072 0.000 2.181 10 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 10 Y C 2.704 178.535 175.900 -0.114 0.000 1.146 10 Y CA 1.061 59.115 58.100 -0.078 0.000 1.164 10 Y CB -0.452 37.953 38.460 -0.091 0.000 0.982 10 Y HN 0.008 nan 8.280 nan 0.000 0.515 11 Q N 0.044 119.827 119.800 -0.029 0.000 2.061 11 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 11 Q C 1.728 177.752 176.000 0.040 0.000 0.984 11 Q CA 1.611 57.378 55.803 -0.059 0.000 0.846 11 Q CB -0.241 28.421 28.738 -0.127 0.000 0.902 11 Q HN 0.499 nan 8.270 nan 0.000 0.421 12 D N -0.076 120.361 120.400 0.062 0.000 2.092 12 D HA -0.138 4.502 4.640 0.000 0.000 0.193 12 D C 1.931 178.317 176.300 0.144 0.000 0.994 12 D CA 1.681 55.740 54.000 0.099 0.000 0.828 12 D CB -0.378 40.470 40.800 0.081 0.000 0.963 12 D HN 0.206 nan 8.370 nan 0.000 0.450 13 T N 0.926 115.566 114.554 0.142 0.000 2.708 13 T HA -0.130 4.220 4.350 0.000 0.000 0.266 13 T C 2.026 176.849 174.700 0.205 0.000 1.037 13 T CA 1.656 63.863 62.100 0.179 0.000 1.146 13 T CB -0.343 68.681 68.868 0.261 0.000 0.865 13 T HN 0.215 nan 8.240 nan 0.000 0.435 14 A N 1.857 124.765 122.820 0.146 0.000 1.908 14 A HA -0.160 4.160 4.320 0.000 0.000 0.218 14 A C 2.252 179.924 177.584 0.147 0.000 1.181 14 A CA 1.686 53.808 52.037 0.143 0.000 0.627 14 A CB -0.449 18.607 19.000 0.094 0.000 0.818 14 A HN 0.499 nan 8.150 nan 0.000 0.445 15 K N -1.952 118.531 120.400 0.139 0.000 2.057 15 K HA -0.206 4.114 4.320 0.000 0.000 0.207 15 K C 1.830 178.532 176.600 0.169 0.000 1.049 15 K CA 1.536 57.900 56.287 0.127 0.000 0.931 15 K CB -0.293 32.276 32.500 0.115 0.000 0.714 15 K HN 0.691 nan 8.250 nan 0.000 0.440 16 W N 2.018 123.328 121.300 0.018 0.000 2.333 16 W HA -0.194 4.466 4.660 0.000 0.000 0.316 16 W C 1.625 178.108 176.519 -0.059 0.000 1.215 16 W CA 1.476 58.811 57.345 -0.017 0.000 1.278 16 W CB -0.269 29.111 29.460 -0.133 0.000 1.154 16 W HN -0.074 nan 8.180 nan 0.000 0.486 17 L N -0.039 121.306 121.223 0.203 0.000 2.046 17 L HA -0.253 4.087 4.340 0.000 0.000 0.208 17 L C 2.466 179.256 176.870 -0.133 0.000 1.077 17 L CA 1.246 56.053 54.840 -0.054 0.000 0.747 17 L CB -1.072 41.063 42.059 0.126 0.000 0.896 17 L HN 0.052 nan 8.230 nan 0.000 0.432 18 L N -0.421 120.793 121.223 -0.017 0.000 2.265 18 L HA -0.154 4.186 4.340 0.000 0.000 0.215 18 L C 2.545 179.373 176.870 -0.068 0.000 1.117 18 L CA 1.344 56.164 54.840 -0.034 0.000 0.782 18 L CB -0.435 41.636 42.059 0.021 0.000 0.914 18 L HN 0.398 nan 8.230 nan 0.000 0.441 19 S N -2.983 112.676 115.700 -0.067 0.000 2.535 19 S HA -0.020 4.450 4.470 0.000 0.000 0.214 19 S C 1.308 175.745 174.600 -0.272 0.000 0.980 19 S CA -0.112 58.009 58.200 -0.130 0.000 0.907 19 S CB -0.157 62.975 63.200 -0.112 0.000 0.790 19 S HN 0.428 nan 8.310 nan 0.000 0.510 20 H N 0.736 119.571 119.070 -0.391 0.000 2.586 20 H HA 0.456 5.012 4.556 0.000 0.000 0.273 20 H C 0.240 175.506 175.328 -0.103 0.000 0.997 20 H CA 0.512 56.346 56.048 -0.357 0.000 1.177 20 H CB 0.928 30.246 29.762 -0.740 0.000 1.471 20 H HN 0.407 nan 8.280 nan 0.000 0.538 21 T N -1.089 113.420 114.554 -0.074 0.000 2.923 21 T HA 0.185 4.535 4.350 0.000 0.000 0.311 21 T C 0.152 174.771 174.700 -0.135 0.000 1.183 21 T CA -0.562 61.478 62.100 -0.099 0.000 1.020 21 T CB 1.540 70.263 68.868 -0.240 0.000 1.165 21 T HN 0.225 nan 8.240 nan 0.000 0.482 22 E N 1.157 121.299 120.200 -0.097 0.000 2.400 22 E HA 0.108 4.458 4.350 0.000 0.000 0.195 22 E C 0.321 176.893 176.600 -0.046 0.000 1.012 22 E CA 0.017 56.378 56.400 -0.066 0.000 0.875 22 E CB 0.386 30.058 29.700 -0.045 0.000 0.859 22 E HN 0.585 nan 8.360 nan 0.000 0.498 23 Q N 1.199 120.966 119.800 -0.055 0.000 2.395 23 Q HA 0.136 4.476 4.340 0.000 0.000 0.271 23 Q C 0.033 176.065 176.000 0.053 0.000 1.026 23 Q CA 0.479 56.294 55.803 0.020 0.000 0.900 23 Q CB 0.619 29.414 28.738 0.095 0.000 1.266 23 Q HN -0.098 nan 8.270 nan 0.000 0.430 24 R N 2.808 123.366 120.500 0.096 0.000 2.585 24 R HA 0.294 4.634 4.340 0.000 0.000 0.278 24 R C -2.493 173.881 176.300 0.123 0.000 1.663 24 R CA -1.756 54.409 56.100 0.109 0.000 1.592 24 R CB 0.684 31.021 30.300 0.063 0.000 1.200 24 R HN 0.566 nan 8.270 nan 0.000 0.611 25 P HA 0.036 nan 4.420 nan 0.000 0.266 25 P C 0.024 177.356 177.300 0.053 0.000 1.195 25 P CA -0.042 63.120 63.100 0.103 0.000 0.768 25 P CB 1.236 32.987 31.700 0.085 0.000 0.838 26 Q N 1.112 120.923 119.800 0.019 0.000 2.350 26 Q HA 0.212 4.552 4.340 0.000 0.000 0.225 26 Q C 0.157 176.146 176.000 -0.017 0.000 0.878 26 Q CA 0.184 55.993 55.803 0.009 0.000 0.935 26 Q CB 0.409 29.151 28.738 0.008 0.000 1.099 26 Q HN 0.383 nan 8.270 nan 0.000 0.527 27 V N -0.408 119.480 119.914 -0.044 0.000 2.925 27 V HA 0.919 5.039 4.120 0.000 0.000 0.311 27 V C -1.852 174.144 176.094 -0.163 0.000 1.104 27 V CA -0.716 61.541 62.300 -0.072 0.000 0.954 27 V CB 1.938 33.735 31.823 -0.042 0.000 1.022 27 V HN 0.032 nan 8.190 nan 0.000 0.427 28 A N 4.830 127.524 122.820 -0.211 0.000 2.386 28 A HA 0.906 5.226 4.320 0.000 0.000 0.311 28 A C -1.370 176.077 177.584 -0.228 0.000 1.068 28 A CA -0.571 51.223 52.037 -0.404 0.000 0.743 28 A CB 2.043 20.577 19.000 -0.777 0.000 1.258 28 A HN 1.234 nan 8.150 nan 0.000 0.429 29 V N 3.011 122.796 119.914 -0.215 0.000 2.531 29 V HA 0.412 4.532 4.120 0.000 0.000 0.301 29 V C -0.527 175.536 176.094 -0.052 0.000 1.034 29 V CA -0.204 62.045 62.300 -0.086 0.000 0.865 29 V CB 1.596 33.388 31.823 -0.052 0.000 0.995 29 V HN 0.753 nan 8.190 nan 0.000 0.424 30 I N 3.732 124.300 120.570 -0.004 0.000 2.328 30 I HA 0.312 4.482 4.170 0.000 0.000 0.287 30 I C -0.147 175.977 176.117 0.011 0.000 1.012 30 I CA -0.183 61.129 61.300 0.020 0.000 1.195 30 I CB 1.107 39.118 38.000 0.019 0.000 1.350 30 I HN 0.554 nan 8.210 nan 0.000 0.464 31 C N 5.852 125.164 119.300 0.020 0.000 2.499 31 C HA 0.424 4.884 4.460 0.000 0.000 0.386 31 C C 1.425 176.435 174.990 0.034 0.000 1.293 31 C CA -0.527 58.507 59.018 0.026 0.000 1.884 31 C CB -0.336 27.422 27.740 0.029 0.000 2.509 31 C HN 0.939 nan 8.230 nan 0.000 0.566 32 G N 2.081 110.907 108.800 0.044 0.000 2.486 32 G HA2 0.325 4.285 3.960 0.000 0.000 0.272 32 G HA3 0.325 4.285 3.960 0.000 0.000 0.272 32 G C 0.096 175.050 174.900 0.091 0.000 1.426 32 G CA -0.235 44.907 45.100 0.069 0.000 1.058 32 G HN 0.780 nan 8.290 nan 0.000 0.531 33 S N -0.863 114.908 115.700 0.119 0.000 2.498 33 S HA 0.413 4.883 4.470 0.000 0.000 0.281 33 S C 1.409 176.061 174.600 0.087 0.000 1.265 33 S CA 0.931 59.201 58.200 0.116 0.000 1.071 33 S CB -0.182 63.096 63.200 0.131 0.000 0.894 33 S HN 2.170 nan 8.310 nan 0.000 0.491 34 G N 3.950 112.798 108.800 0.080 0.000 2.148 34 G HA2 -0.163 3.797 3.960 0.000 0.000 0.254 34 G HA3 -0.163 3.797 3.960 0.000 0.000 0.254 34 G C 0.331 175.262 174.900 0.052 0.000 0.981 34 G CA 0.294 45.433 45.100 0.064 0.000 0.670 34 G HN 0.675 nan 8.290 nan 0.000 0.528 35 L N 0.719 121.974 121.223 0.053 0.000 2.959 35 L HA 0.318 4.658 4.340 0.000 0.000 0.259 35 L C 2.365 179.255 176.870 0.034 0.000 1.185 35 L CA 1.206 56.070 54.840 0.039 0.000 0.998 35 L CB -0.233 41.849 42.059 0.039 0.000 1.337 35 L HN 0.274 nan 8.230 nan 0.000 0.555 36 G N 0.093 108.917 108.800 0.040 0.000 2.471 36 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 36 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 36 G C 1.455 176.366 174.900 0.019 0.000 1.125 36 G CA 0.686 45.806 45.100 0.032 0.000 0.775 36 G HN 0.465 nan 8.290 nan 0.000 0.548 37 G N 0.651 109.463 108.800 0.020 0.000 2.564 37 G HA2 -0.097 3.863 3.960 0.000 0.000 0.216 37 G HA3 -0.097 3.863 3.960 0.000 0.000 0.216 37 G C 1.562 176.466 174.900 0.007 0.000 1.124 37 G CA 0.716 45.823 45.100 0.012 0.000 0.764 37 G HN 0.413 nan 8.290 nan 0.000 0.550 38 L N 0.664 121.892 121.223 0.008 0.000 2.201 38 L HA 0.066 4.406 4.340 0.000 0.000 0.212 38 L C 2.737 179.606 176.870 -0.001 0.000 1.105 38 L CA 1.079 55.921 54.840 0.003 0.000 0.775 38 L CB -0.299 41.762 42.059 0.004 0.000 0.913 38 L HN 0.059 nan 8.230 nan 0.000 0.440 39 V N 0.244 120.157 119.914 -0.002 0.000 2.469 39 V HA -0.247 3.873 4.120 0.000 0.000 0.251 39 V C 1.569 177.661 176.094 -0.004 0.000 1.064 39 V CA 1.105 63.402 62.300 -0.005 0.000 1.066 39 V CB -0.996 30.823 31.823 -0.007 0.000 0.667 39 V HN 0.514 nan 8.190 nan 0.000 0.461 40 N N 0.733 119.430 118.700 -0.003 0.000 2.294 40 N HA 0.050 4.790 4.740 0.000 0.000 0.275 40 N C 1.010 176.518 175.510 -0.003 0.000 1.291 40 N CA 0.443 53.490 53.050 -0.004 0.000 0.933 40 N CB -0.183 38.302 38.487 -0.004 0.000 1.096 40 N HN 0.510 nan 8.380 nan 0.000 0.525 41 K N -1.468 118.931 120.400 -0.003 0.000 2.971 41 K HA -0.243 4.077 4.320 0.000 0.000 0.265 41 K C -0.859 175.740 176.600 -0.001 0.000 1.052 41 K CA 0.918 57.203 56.287 -0.003 0.000 0.780 41 K CB -1.656 30.843 32.500 -0.003 0.000 1.214 41 K HN 0.277 nan 8.250 nan 0.000 0.478 42 L N 1.801 123.024 121.223 -0.000 0.000 2.322 42 L HA 0.445 4.785 4.340 0.000 0.000 0.281 42 L C 0.030 176.903 176.870 0.006 0.000 1.014 42 L CA 0.117 54.958 54.840 0.003 0.000 0.815 42 L CB 1.888 43.949 42.059 0.004 0.000 1.247 42 L HN 0.317 nan 8.230 nan 0.000 0.421 43 T N 0.571 115.130 114.554 0.009 0.000 2.943 43 T HA 0.415 4.765 4.350 0.000 0.000 0.284 43 T C -0.040 174.670 174.700 0.015 0.000 1.015 43 T CA -0.567 61.538 62.100 0.008 0.000 1.042 43 T CB 1.191 70.063 68.868 0.006 0.000 1.055 43 T HN 0.623 nan 8.240 nan 0.000 0.500 44 Q N -0.576 119.231 119.800 0.010 0.000 2.435 44 Q HA -0.186 4.154 4.340 0.000 0.000 0.312 44 Q C 0.063 176.079 176.000 0.026 0.000 1.333 44 Q CA 0.363 56.173 55.803 0.013 0.000 0.883 44 Q CB -2.064 26.683 28.738 0.016 0.000 1.170 44 Q HN 1.032 nan 8.270 nan 0.000 0.443 45 A N 1.258 124.090 122.820 0.020 0.000 2.363 45 A HA 0.407 4.727 4.320 0.000 0.000 0.270 45 A C 0.152 177.740 177.584 0.008 0.000 1.121 45 A CA -0.021 52.036 52.037 0.032 0.000 0.800 45 A CB 0.601 19.612 19.000 0.018 0.000 1.052 45 A HN 0.350 nan 8.150 nan 0.000 0.493 46 Q N 0.956 120.777 119.800 0.034 0.000 2.310 46 Q HA 0.475 4.815 4.340 0.000 0.000 0.270 46 Q C -0.733 175.210 176.000 -0.096 0.000 1.025 46 Q CA -0.390 55.364 55.803 -0.082 0.000 0.772 46 Q CB 2.196 30.876 28.738 -0.096 0.000 1.253 46 Q HN 0.716 nan 8.270 nan 0.000 0.450 47 T N 1.780 116.189 114.554 -0.243 0.000 2.888 47 T HA 0.748 5.098 4.350 0.000 0.000 0.284 47 T C -1.422 173.045 174.700 -0.388 0.000 1.017 47 T CA -0.332 61.668 62.100 -0.167 0.000 1.022 47 T CB 0.506 69.332 68.868 -0.070 0.000 1.013 47 T HN 0.337 nan 8.240 nan 0.000 0.465 48 F N 2.230 122.268 119.950 0.147 0.000 2.547 48 F HA 0.398 4.925 4.527 0.000 0.000 0.316 48 F C 0.260 176.092 175.800 0.053 0.000 1.121 48 F CA -1.143 56.947 58.000 0.150 0.000 0.911 48 F CB 1.656 40.809 39.000 0.256 0.000 1.179 48 F HN 0.428 nan 8.300 nan 0.000 0.443 49 D N 1.922 122.443 120.400 0.202 0.000 2.345 49 D HA 0.019 4.659 4.640 0.000 0.000 0.247 49 D C 0.851 177.230 176.300 0.131 0.000 1.108 49 D CA 0.076 54.120 54.000 0.072 0.000 0.894 49 D CB 0.865 41.706 40.800 0.068 0.000 1.203 49 D HN 0.425 nan 8.370 nan 0.000 0.430 50 Y N 1.239 121.576 120.300 0.062 0.000 2.151 50 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 50 Y C 2.672 178.603 175.900 0.051 0.000 1.166 50 Y CA 1.132 59.257 58.100 0.043 0.000 1.163 50 Y CB -1.218 37.458 38.460 0.360 0.000 0.974 50 Y HN 0.391 nan 8.280 nan 0.000 0.511 51 S N 0.387 116.235 115.700 0.246 0.000 2.402 51 S HA -0.264 4.206 4.470 0.000 0.000 0.233 51 S C 1.595 176.219 174.600 0.041 0.000 1.030 51 S CA 1.569 59.853 58.200 0.139 0.000 1.003 51 S CB -0.686 62.586 63.200 0.120 0.000 0.813 51 S HN 0.781 nan 8.310 nan 0.000 0.477 52 E N 0.845 121.055 120.200 0.017 0.000 2.385 52 E HA 0.181 4.531 4.350 0.000 0.000 0.194 52 E C 0.329 176.694 176.600 -0.391 0.000 1.013 52 E CA -0.128 56.233 56.400 -0.064 0.000 0.866 52 E CB -0.339 29.419 29.700 0.096 0.000 0.832 52 E HN 0.566 nan 8.360 nan 0.000 0.500 53 I N 3.351 123.661 120.570 -0.432 0.000 2.452 53 I HA 0.147 4.317 4.170 0.000 0.000 0.287 53 I C -2.149 173.655 176.117 -0.522 0.000 1.079 53 I CA -2.327 58.495 61.300 -0.796 0.000 1.387 53 I CB 0.393 38.022 38.000 -0.619 0.000 1.404 53 I HN -0.181 nan 8.210 nan 0.000 0.522 54 P HA 0.005 nan 4.420 nan 0.000 0.262 54 P C 0.047 177.266 177.300 -0.134 0.000 1.182 54 P CA 0.464 63.336 63.100 -0.381 0.000 0.761 54 P CB 0.274 31.718 31.700 -0.426 0.000 0.795 55 N N -0.492 118.124 118.700 -0.140 0.000 2.955 55 N HA -0.223 4.517 4.740 0.000 0.000 0.230 55 N C -0.032 175.217 175.510 -0.434 0.000 0.891 55 N CA 0.963 53.858 53.050 -0.260 0.000 1.002 55 N CB -1.862 36.403 38.487 -0.370 0.000 1.063 55 N HN 0.347 nan 8.380 nan 0.000 0.601 56 F N 2.529 122.295 119.950 -0.307 0.000 2.529 56 F HA 0.207 4.734 4.527 0.000 0.000 0.365 56 F C -1.387 174.238 175.800 -0.292 0.000 1.102 56 F CA -1.078 56.785 58.000 -0.228 0.000 1.271 56 F CB 0.360 39.326 39.000 -0.056 0.000 1.120 56 F HN -0.114 nan 8.300 nan 0.000 0.579 57 P HA 0.116 nan 4.420 nan 0.000 0.272 57 P C -1.305 175.822 177.300 -0.290 0.000 1.223 57 P CA -0.210 62.499 63.100 -0.652 0.000 0.784 57 P CB 0.557 31.319 31.700 -1.563 0.000 0.923 58 E N 0.315 120.495 120.200 -0.032 0.000 2.195 58 E HA 0.310 4.660 4.350 0.000 0.000 0.271 58 E C -0.347 176.521 176.600 0.446 0.000 0.923 58 E CA -0.644 55.918 56.400 0.270 0.000 0.790 58 E CB 1.066 30.882 29.700 0.193 0.000 1.155 58 E HN 0.362 nan 8.360 nan 0.000 0.402 59 S N 0.909 116.964 115.700 0.591 0.000 2.558 59 S HA -0.060 4.410 4.470 0.000 0.000 0.287 59 S C 1.277 176.121 174.600 0.406 0.000 1.321 59 S CA 0.260 58.798 58.200 0.563 0.000 1.048 59 S CB 0.662 64.121 63.200 0.432 0.000 0.844 59 S HN 0.774 nan 8.310 nan 0.000 0.512 60 T N -2.064 112.725 114.554 0.392 0.000 3.046 60 T HA 0.062 4.412 4.350 0.000 0.000 0.242 60 T C 0.829 175.636 174.700 0.179 0.000 1.018 60 T CA 0.335 62.571 62.100 0.227 0.000 1.131 60 T CB -0.799 68.162 68.868 0.156 0.000 0.904 60 T HN 0.569 nan 8.240 nan 0.000 0.459 61 V N 1.969 122.001 119.914 0.197 0.000 2.506 61 V HA 0.288 4.408 4.120 0.000 0.000 0.296 61 V C -2.701 173.491 176.094 0.164 0.000 1.004 61 V CA -2.010 60.368 62.300 0.130 0.000 1.150 61 V CB -0.778 31.082 31.823 0.062 0.000 0.911 61 V HN 0.138 nan 8.190 nan 0.000 0.476 62 P HA 0.313 nan 4.420 nan 0.000 0.265 62 P C 1.077 178.535 177.300 0.265 0.000 1.193 62 P CA 1.558 64.751 63.100 0.156 0.000 0.765 62 P CB 0.839 32.602 31.700 0.104 0.000 0.823 63 G N 2.254 111.169 108.800 0.192 0.000 2.155 63 G HA2 -0.262 3.699 3.960 0.000 0.000 0.257 63 G HA3 -0.262 3.699 3.960 0.000 0.000 0.257 63 G C 0.160 175.064 174.900 0.008 0.000 0.983 63 G CA 0.086 45.258 45.100 0.121 0.000 0.676 63 G HN 0.695 nan 8.290 nan 0.000 0.528 64 H N -0.421 118.685 119.070 0.059 0.000 2.779 64 H HA 0.603 5.159 4.556 0.000 0.000 0.230 64 H C 0.870 176.235 175.328 0.062 0.000 1.365 64 H CA -0.169 55.912 56.048 0.056 0.000 1.086 64 H CB 0.269 30.073 29.762 0.071 0.000 2.038 64 H HN 0.672 nan 8.280 nan 0.000 0.558 65 A N 1.140 124.027 122.820 0.113 0.000 2.545 65 A HA 0.409 4.729 4.320 0.000 0.000 0.253 65 A C 1.300 178.876 177.584 -0.013 0.000 1.074 65 A CA 0.549 52.643 52.037 0.094 0.000 0.760 65 A CB -0.269 18.770 19.000 0.066 0.000 1.005 65 A HN 0.554 nan 8.150 nan 0.000 0.506 66 G N 1.914 110.685 108.800 -0.048 0.000 2.634 66 G HA2 0.514 4.474 3.960 0.000 0.000 0.255 66 G HA3 0.514 4.474 3.960 0.000 0.000 0.255 66 G C 0.128 174.375 174.900 -1.088 0.000 1.205 66 G CA -0.305 44.484 45.100 -0.519 0.000 0.884 66 G HN 1.204 nan 8.290 nan 0.000 0.549 67 R N -0.852 118.908 120.500 -1.232 0.000 2.680 67 R HA 0.591 4.931 4.340 0.000 0.000 0.269 67 R C -2.043 174.099 176.300 -0.263 0.000 1.026 67 R CA -1.070 54.612 56.100 -0.698 0.000 0.889 67 R CB 1.375 31.529 30.300 -0.243 0.000 1.241 67 R HN 0.426 nan 8.270 nan 0.000 0.463 68 L N 1.952 123.249 121.223 0.122 0.000 2.296 68 L HA 0.522 4.862 4.340 0.000 0.000 0.286 68 L C -1.252 175.755 176.870 0.228 0.000 1.023 68 L CA -0.554 54.454 54.840 0.280 0.000 0.812 68 L CB 1.999 44.265 42.059 0.346 0.000 1.223 68 L HN 0.563 nan 8.230 nan 0.000 0.421 69 V N 5.492 125.449 119.914 0.071 0.000 2.487 69 V HA 0.456 4.576 4.120 0.000 0.000 0.298 69 V C -0.508 175.575 176.094 -0.019 0.000 1.028 69 V CA -0.561 61.791 62.300 0.087 0.000 0.860 69 V CB 1.334 33.177 31.823 0.033 0.000 0.991 69 V HN 0.451 nan 8.190 nan 0.000 0.427 70 F N 2.568 122.581 119.950 0.105 0.000 2.399 70 F HA 0.909 5.436 4.527 0.000 0.000 0.334 70 F C 0.903 176.725 175.800 0.037 0.000 1.097 70 F CA 0.071 58.121 58.000 0.084 0.000 1.076 70 F CB 2.005 41.089 39.000 0.139 0.000 1.162 70 F HN 0.744 nan 8.300 nan 0.000 0.495 71 G N 2.092 110.999 108.800 0.180 0.000 2.322 71 G HA2 0.361 4.321 3.960 0.000 0.000 0.295 71 G HA3 0.361 4.321 3.960 0.000 0.000 0.295 71 G C -2.195 172.741 174.900 0.060 0.000 1.369 71 G CA -0.973 44.188 45.100 0.102 0.000 0.821 71 G HN 0.301 nan 8.290 nan 0.000 0.536 72 I N 1.667 122.261 120.570 0.039 0.000 2.331 72 I HA 0.385 4.555 4.170 0.000 0.000 0.292 72 I C 1.079 177.203 176.117 0.011 0.000 0.998 72 I CA -0.269 61.045 61.300 0.024 0.000 1.267 72 I CB 1.170 39.182 38.000 0.020 0.000 1.386 72 I HN 0.572 nan 8.210 nan 0.000 0.476 73 L N 5.563 126.789 121.223 0.004 0.000 2.228 73 L HA 0.134 4.474 4.340 0.000 0.000 0.196 73 L C 0.745 177.614 176.870 -0.001 0.000 1.162 73 L CA 0.681 55.521 54.840 -0.001 0.000 0.801 73 L CB 0.218 42.273 42.059 -0.007 0.000 0.983 73 L HN 0.644 nan 8.230 nan 0.000 0.471 74 N N -0.159 118.539 118.700 -0.003 0.000 2.818 74 N HA 0.253 4.993 4.740 0.000 0.000 0.301 74 N C 0.106 175.615 175.510 -0.003 0.000 1.821 74 N CA 0.544 53.592 53.050 -0.003 0.000 0.930 74 N CB 0.607 39.090 38.487 -0.006 0.000 1.263 74 N HN 0.530 nan 8.380 nan 0.000 0.487 75 G N 1.130 109.930 108.800 0.000 0.000 2.159 75 G HA2 -0.271 3.689 3.960 0.000 0.000 0.256 75 G HA3 -0.271 3.689 3.960 0.000 0.000 0.256 75 G C 0.085 174.986 174.900 0.002 0.000 0.977 75 G CA 0.156 45.256 45.100 0.001 0.000 0.652 75 G HN 0.609 nan 8.290 nan 0.000 0.531 76 R N 0.341 120.842 120.500 0.002 0.000 2.686 76 R HA 0.767 5.107 4.340 0.000 0.000 0.286 76 R C 0.096 176.401 176.300 0.008 0.000 0.969 76 R CA 0.140 56.242 56.100 0.002 0.000 0.898 76 R CB 1.375 31.672 30.300 -0.005 0.000 1.183 76 R HN 0.805 nan 8.270 nan 0.000 0.456 77 A N 3.143 125.973 122.820 0.017 0.000 2.354 77 A HA 0.499 4.820 4.320 0.000 0.000 0.281 77 A C -0.218 177.378 177.584 0.020 0.000 1.174 77 A CA -0.254 51.803 52.037 0.034 0.000 0.828 77 A CB -0.668 18.364 19.000 0.053 0.000 1.099 77 A HN 0.914 nan 8.150 nan 0.000 0.516 78 C N 0.660 119.964 119.300 0.006 0.000 3.285 78 C HA 0.874 5.334 4.460 0.000 0.000 0.320 78 C C -0.362 174.544 174.990 -0.139 0.000 1.411 78 C CA -0.800 58.179 59.018 -0.066 0.000 1.429 78 C CB 0.960 28.648 27.740 -0.087 0.000 1.812 78 C HN 1.122 nan 8.230 nan 0.000 0.454 79 V N 1.717 121.432 119.914 -0.330 0.000 2.656 79 V HA 0.761 4.881 4.120 0.000 0.000 0.307 79 V C -0.796 175.022 176.094 -0.459 0.000 1.051 79 V CA -0.454 61.481 62.300 -0.607 0.000 0.893 79 V CB 1.752 32.990 31.823 -0.976 0.000 0.999 79 V HN 0.977 nan 8.190 nan 0.000 0.426 80 M N 6.754 126.172 119.600 -0.305 0.000 2.464 80 M HA 0.565 5.045 4.480 0.000 0.000 0.308 80 M C -0.848 175.445 176.300 -0.012 0.000 1.127 80 M CA -0.500 54.710 55.300 -0.149 0.000 0.913 80 M CB 2.478 35.031 32.600 -0.079 0.000 1.689 80 M HN 0.473 nan 8.290 nan 0.000 0.445 81 M N 2.383 122.029 119.600 0.076 0.000 2.080 81 M HA 0.259 4.739 4.480 0.000 0.000 0.350 81 M C -0.459 175.929 176.300 0.146 0.000 1.173 81 M CA -0.167 55.276 55.300 0.238 0.000 1.052 81 M CB 1.223 33.977 32.600 0.257 0.000 1.577 81 M HN 0.578 nan 8.290 nan 0.000 0.455 82 Q N 3.346 123.216 119.800 0.118 0.000 2.465 82 Q HA 0.540 4.880 4.340 0.000 0.000 0.237 82 Q C -0.449 175.568 176.000 0.027 0.000 1.051 82 Q CA -0.206 55.616 55.803 0.032 0.000 0.874 82 Q CB 0.924 29.646 28.738 -0.026 0.000 1.207 82 Q HN 0.943 nan 8.270 nan 0.000 0.508 83 G N 2.869 111.710 108.800 0.069 0.000 2.770 83 G HA2 -0.115 3.845 3.960 0.000 0.000 0.686 83 G HA3 -0.115 3.845 3.960 0.000 0.000 0.686 83 G C -1.074 173.816 174.900 -0.018 0.000 1.180 83 G CA -0.402 44.742 45.100 0.074 0.000 0.767 83 G HN 0.802 nan 8.290 nan 0.000 0.646 84 R N -0.551 119.842 120.500 -0.178 0.000 3.003 84 R HA 0.926 5.266 4.340 0.000 0.000 0.251 84 R C -1.169 174.670 176.300 -0.768 0.000 1.265 84 R CA -1.164 54.570 56.100 -0.610 0.000 1.026 84 R CB 0.940 30.985 30.300 -0.425 0.000 1.307 84 R HN 0.577 nan 8.270 nan 0.000 0.475 85 F N 0.063 119.770 119.950 -0.405 0.000 2.508 85 F HA 0.546 5.073 4.527 0.000 0.000 0.325 85 F C 0.109 175.567 175.800 -0.569 0.000 1.090 85 F CA -0.652 57.035 58.000 -0.521 0.000 0.945 85 F CB 1.751 40.208 39.000 -0.906 0.000 1.156 85 F HN 0.292 nan 8.300 nan 0.000 0.463 86 H N 3.171 122.246 119.070 0.008 0.000 2.747 86 H HA 0.270 4.826 4.556 0.000 0.000 0.371 86 H C 0.870 176.140 175.328 -0.096 0.000 1.161 86 H CA -0.734 55.206 56.048 -0.180 0.000 1.167 86 H CB 2.671 31.926 29.762 -0.845 0.000 1.732 86 H HN 0.819 nan 8.280 nan 0.000 0.544 87 M N 2.271 121.917 119.600 0.078 0.000 2.149 87 M HA -0.210 4.271 4.480 0.000 0.000 0.261 87 M C 1.540 177.832 176.300 -0.014 0.000 1.064 87 M CA 1.850 57.125 55.300 -0.041 0.000 1.102 87 M CB -0.321 32.199 32.600 -0.134 0.000 1.369 87 M HN 0.663 nan 8.290 nan 0.000 0.408 88 Y N 0.233 120.612 120.300 0.132 0.000 2.403 88 Y HA 0.007 4.557 4.550 0.000 0.000 0.291 88 Y C 1.422 177.343 175.900 0.035 0.000 1.143 88 Y CA 1.297 59.436 58.100 0.064 0.000 1.257 88 Y CB -1.436 37.064 38.460 0.066 0.000 0.984 88 Y HN 0.421 nan 8.280 nan 0.000 0.550 89 E N 0.136 120.319 120.200 -0.030 0.000 2.427 89 E HA 0.168 4.518 4.350 0.000 0.000 0.196 89 E C 1.600 178.064 176.600 -0.227 0.000 1.028 89 E CA 0.601 56.988 56.400 -0.022 0.000 0.864 89 E CB -0.109 29.598 29.700 0.012 0.000 0.813 89 E HN 0.740 nan 8.360 nan 0.000 0.514 90 G N 0.327 108.996 108.800 -0.218 0.000 2.205 90 G HA2 -0.212 3.748 3.960 0.000 0.000 0.180 90 G HA3 -0.212 3.748 3.960 0.000 0.000 0.180 90 G C -0.340 174.348 174.900 -0.353 0.000 1.004 90 G CA -0.543 44.386 45.100 -0.284 0.000 0.670 90 G HN 0.149 nan 8.290 nan 0.000 0.496 91 Y N 2.478 122.644 120.300 -0.224 0.000 2.335 91 Y HA 0.491 5.041 4.550 0.000 0.000 0.331 91 Y C -1.306 174.337 175.900 -0.429 0.000 1.094 91 Y CA -1.971 55.925 58.100 -0.340 0.000 1.253 91 Y CB 0.762 39.037 38.460 -0.309 0.000 1.203 91 Y HN 0.021 nan 8.280 nan 0.000 0.508 92 P HA 0.057 nan 4.420 nan 0.000 0.276 92 P C 0.239 177.275 177.300 -0.440 0.000 1.252 92 P CA -0.240 62.551 63.100 -0.515 0.000 0.802 92 P CB 0.853 32.166 31.700 -0.645 0.000 1.035 93 F N 0.134 119.986 119.950 -0.163 0.000 2.216 93 F HA -0.120 4.407 4.527 0.000 0.000 0.300 93 F C 2.364 178.142 175.800 -0.036 0.000 1.085 93 F CA 0.834 58.786 58.000 -0.080 0.000 1.326 93 F CB -1.399 37.605 39.000 0.007 0.000 1.027 93 F HN 0.498 nan 8.300 nan 0.000 0.497 94 W N 0.495 121.912 121.300 0.195 0.000 2.468 94 W HA -0.085 4.575 4.660 0.000 0.000 0.262 94 W C 1.434 178.083 176.519 0.216 0.000 1.241 94 W CA 0.787 58.241 57.345 0.182 0.000 1.232 94 W CB -1.137 28.411 29.460 0.147 0.000 1.124 94 W HN 0.115 nan 8.180 nan 0.000 0.597 95 K N 0.830 121.039 120.400 -0.319 0.000 2.141 95 K HA -0.021 4.299 4.320 0.000 0.000 0.202 95 K C 2.225 178.665 176.600 -0.267 0.000 1.045 95 K CA 0.959 57.055 56.287 -0.318 0.000 0.971 95 K CB -0.280 31.793 32.500 -0.711 0.000 0.795 95 K HN -0.103 nan 8.250 nan 0.000 0.459 96 V N 1.873 121.662 119.914 -0.209 0.000 2.324 96 V HA -0.267 3.853 4.120 0.000 0.000 0.250 96 V C 2.292 178.377 176.094 -0.016 0.000 1.060 96 V CA 2.476 64.723 62.300 -0.088 0.000 1.042 96 V CB -0.877 30.994 31.823 0.081 0.000 0.650 96 V HN 0.554 nan 8.190 nan 0.000 0.450 97 T N -3.310 111.245 114.554 0.002 0.000 3.107 97 T HA 0.016 4.366 4.350 0.000 0.000 0.249 97 T C 1.518 176.163 174.700 -0.091 0.000 1.096 97 T CA 0.179 62.250 62.100 -0.049 0.000 1.012 97 T CB -0.419 68.426 68.868 -0.038 0.000 0.977 97 T HN 0.325 nan 8.240 nan 0.000 0.527 98 F N 3.862 123.678 119.950 -0.224 0.000 2.087 98 F HA 0.001 4.528 4.527 0.000 0.000 0.299 98 F C -1.062 174.450 175.800 -0.480 0.000 1.100 98 F CA 1.055 58.850 58.000 -0.342 0.000 1.226 98 F CB -1.239 37.390 39.000 -0.618 0.000 0.983 98 F HN 0.190 nan 8.300 nan 0.000 0.479 99 P HA -0.181 nan 4.420 nan 0.000 0.216 99 P C 2.079 178.577 177.300 -1.337 0.000 1.150 99 P CA 1.994 64.443 63.100 -1.085 0.000 0.843 99 P CB -0.110 31.110 31.700 -0.799 0.000 0.787 100 V N -0.105 119.362 119.914 -0.744 0.000 2.287 100 V HA -0.266 3.854 4.120 0.000 0.000 0.248 100 V C 2.430 178.286 176.094 -0.397 0.000 1.053 100 V CA 1.903 63.953 62.300 -0.415 0.000 1.027 100 V CB -1.010 30.692 31.823 -0.201 0.000 0.646 100 V HN 0.086 nan 8.190 nan 0.000 0.447 101 R N -0.581 119.604 120.500 -0.525 0.000 2.115 101 R HA -0.078 4.262 4.340 0.000 0.000 0.230 101 R C 2.223 178.294 176.300 -0.382 0.000 1.111 101 R CA 1.099 56.831 56.100 -0.612 0.000 0.976 101 R CB -0.415 29.172 30.300 -1.189 0.000 0.870 101 R HN 0.411 nan 8.270 nan 0.000 0.445 102 V N 0.630 120.243 119.914 -0.502 0.000 2.343 102 V HA -0.236 3.884 4.120 0.000 0.000 0.247 102 V C 1.920 177.991 176.094 -0.039 0.000 1.051 102 V CA 1.653 63.766 62.300 -0.312 0.000 1.036 102 V CB -0.507 31.040 31.823 -0.459 0.000 0.654 102 V HN 0.132 nan 8.190 nan 0.000 0.451 103 F N 0.803 120.718 119.950 -0.058 0.000 2.126 103 F HA -0.180 4.347 4.527 0.000 0.000 0.299 103 F C 2.557 178.360 175.800 0.005 0.000 1.096 103 F CA 1.843 59.839 58.000 -0.007 0.000 1.255 103 F CB -1.160 37.820 39.000 -0.032 0.000 0.997 103 F HN 0.103 nan 8.300 nan 0.000 0.479 104 R N 0.993 121.590 120.500 0.161 0.000 2.091 104 R HA -0.132 4.208 4.340 0.000 0.000 0.238 104 R C 1.974 178.348 176.300 0.123 0.000 1.136 104 R CA 1.456 57.623 56.100 0.113 0.000 0.959 104 R CB -0.948 29.397 30.300 0.074 0.000 0.856 104 R HN 0.363 nan 8.270 nan 0.000 0.437 105 L N 0.228 121.524 121.223 0.121 0.000 2.362 105 L HA -0.062 4.278 4.340 0.000 0.000 0.219 105 L C 1.826 178.764 176.870 0.114 0.000 1.134 105 L CA 0.611 55.516 54.840 0.108 0.000 0.807 105 L CB -0.234 41.872 42.059 0.077 0.000 0.927 105 L HN 0.256 nan 8.230 nan 0.000 0.447 106 L N -0.835 120.480 121.223 0.154 0.000 2.446 106 L HA 0.127 4.467 4.340 0.000 0.000 0.219 106 L C 1.513 178.464 176.870 0.135 0.000 1.116 106 L CA 0.792 55.736 54.840 0.174 0.000 0.844 106 L CB -0.188 42.033 42.059 0.270 0.000 0.970 106 L HN 0.451 nan 8.230 nan 0.000 0.457 107 G N -0.434 108.436 108.800 0.115 0.000 2.175 107 G HA2 -0.199 3.761 3.960 0.000 0.000 0.182 107 G HA3 -0.199 3.761 3.960 0.000 0.000 0.182 107 G C 0.158 175.100 174.900 0.071 0.000 1.003 107 G CA -0.249 44.901 45.100 0.083 0.000 0.666 107 G HN 0.007 nan 8.290 nan 0.000 0.506 108 V N 0.749 120.714 119.914 0.084 0.000 2.740 108 V HA 0.293 4.413 4.120 0.000 0.000 0.303 108 V C 1.291 177.408 176.094 0.039 0.000 1.054 108 V CA 1.256 63.584 62.300 0.047 0.000 1.106 108 V CB 1.402 33.247 31.823 0.037 0.000 0.957 108 V HN 0.486 nan 8.190 nan 0.000 0.486 109 E N 1.102 121.311 120.200 0.015 0.000 2.453 109 E HA 0.142 4.492 4.350 0.000 0.000 0.211 109 E C -0.062 176.537 176.600 -0.002 0.000 0.897 109 E CA 0.206 56.611 56.400 0.008 0.000 1.063 109 E CB 0.966 30.668 29.700 0.002 0.000 1.080 109 E HN 0.742 nan 8.360 nan 0.000 0.512 110 T N 1.384 115.934 114.554 -0.007 0.000 2.881 110 T HA 0.447 4.797 4.350 0.000 0.000 0.290 110 T C -1.303 173.395 174.700 -0.002 0.000 1.000 110 T CA -0.616 61.481 62.100 -0.005 0.000 0.978 110 T CB 2.028 70.890 68.868 -0.010 0.000 0.997 110 T HN -0.084 nan 8.240 nan 0.000 0.443 111 L N 4.219 125.452 121.223 0.016 0.000 2.305 111 L HA 0.739 5.079 4.340 0.000 0.000 0.284 111 L C -1.130 175.771 176.870 0.052 0.000 1.013 111 L CA -0.578 54.273 54.840 0.019 0.000 0.819 111 L CB 1.313 43.390 42.059 0.029 0.000 1.227 111 L HN 0.466 nan 8.230 nan 0.000 0.417 112 V N 6.049 125.991 119.914 0.046 0.000 2.347 112 V HA 0.510 4.630 4.120 0.000 0.000 0.280 112 V C -0.128 175.981 176.094 0.025 0.000 1.021 112 V CA -0.621 61.725 62.300 0.077 0.000 0.847 112 V CB 1.442 33.333 31.823 0.114 0.000 0.990 112 V HN 0.637 nan 8.190 nan 0.000 0.444 113 V N 2.040 121.952 119.914 -0.004 0.000 2.483 113 V HA 0.899 5.019 4.120 0.000 0.000 0.295 113 V C -0.198 175.878 176.094 -0.031 0.000 1.035 113 V CA -0.154 62.132 62.300 -0.024 0.000 0.896 113 V CB 1.636 33.433 31.823 -0.043 0.000 0.986 113 V HN 0.791 nan 8.190 nan 0.000 0.447 114 T N 4.175 118.721 114.554 -0.013 0.000 2.903 114 T HA 0.642 4.992 4.350 0.000 0.000 0.299 114 T C -0.978 173.724 174.700 0.003 0.000 1.093 114 T CA -0.411 61.699 62.100 0.018 0.000 1.002 114 T CB 1.479 70.383 68.868 0.060 0.000 1.127 114 T HN 1.280 nan 8.240 nan 0.000 0.488 115 N N 0.844 119.558 118.700 0.023 0.000 3.046 115 N HA 0.604 5.344 4.740 0.000 0.000 0.243 115 N C -1.594 173.973 175.510 0.095 0.000 1.452 115 N CA -1.089 51.998 53.050 0.060 0.000 0.882 115 N CB 1.538 40.051 38.487 0.044 0.000 1.425 115 N HN 0.685 nan 8.380 nan 0.000 0.517 116 A N -0.032 122.863 122.820 0.126 0.000 2.305 116 A HA 0.868 5.188 4.320 0.000 0.000 0.322 116 A C -0.569 177.100 177.584 0.141 0.000 1.187 116 A CA -0.270 51.836 52.037 0.115 0.000 0.825 116 A CB 0.940 20.007 19.000 0.112 0.000 1.164 116 A HN 0.967 nan 8.150 nan 0.000 0.498 117 A N 1.199 124.087 122.820 0.114 0.000 2.566 117 A HA 0.845 5.165 4.320 0.000 0.000 0.292 117 A C 0.121 177.723 177.584 0.029 0.000 1.112 117 A CA -0.131 51.960 52.037 0.090 0.000 0.707 117 A CB 1.189 20.291 19.000 0.170 0.000 1.302 117 A HN 1.827 nan 8.150 nan 0.000 0.409 118 G N -0.266 108.504 108.800 -0.050 0.000 2.372 118 G HA2 0.522 4.482 3.960 0.000 0.000 0.283 118 G HA3 0.522 4.482 3.960 0.000 0.000 0.283 118 G C 0.299 175.205 174.900 0.011 0.000 1.177 118 G CA 0.189 45.259 45.100 -0.049 0.000 0.842 118 G HN 1.236 nan 8.290 nan 0.000 0.503 119 G N 0.506 109.350 108.800 0.073 0.000 2.355 119 G HA2 0.410 4.370 3.960 0.000 0.000 0.276 119 G HA3 0.410 4.370 3.960 0.000 0.000 0.276 119 G C 0.431 175.347 174.900 0.027 0.000 1.198 119 G CA -0.389 44.808 45.100 0.162 0.000 0.876 119 G HN 0.387 nan 8.290 nan 0.000 0.478 120 L N 2.099 123.299 121.223 -0.038 0.000 2.362 120 L HA 0.211 4.551 4.340 0.000 0.000 0.204 120 L C 1.456 178.192 176.870 -0.224 0.000 1.060 120 L CA 0.154 54.922 54.840 -0.119 0.000 0.827 120 L CB -0.626 41.363 42.059 -0.116 0.000 1.027 120 L HN 0.506 nan 8.230 nan 0.000 0.474 121 N N 2.355 120.782 118.700 -0.455 0.000 2.438 121 N HA -0.012 4.728 4.740 0.000 0.000 0.267 121 N C -1.729 173.483 175.510 -0.496 0.000 1.222 121 N CA -0.866 51.772 53.050 -0.687 0.000 0.930 121 N CB 1.370 38.938 38.487 -1.532 0.000 1.083 121 N HN 0.071 nan 8.380 nan 0.000 0.476 122 P HA -0.109 nan 4.420 nan 0.000 0.225 122 P C 0.660 177.903 177.300 -0.095 0.000 1.148 122 P CA 0.775 63.791 63.100 -0.139 0.000 0.779 122 P CB 0.429 32.069 31.700 -0.100 0.000 0.780 123 N N -0.930 117.678 118.700 -0.153 0.000 2.494 123 N HA 0.001 4.741 4.740 0.000 0.000 0.182 123 N C 0.257 175.880 175.510 0.189 0.000 1.076 123 N CA 0.258 53.303 53.050 -0.009 0.000 0.908 123 N CB -0.173 38.306 38.487 -0.013 0.000 0.967 123 N HN 0.015 nan 8.380 nan 0.000 0.449 124 F N 1.408 121.349 119.950 -0.015 0.000 2.382 124 F HA 0.353 4.880 4.527 0.000 0.000 0.331 124 F C 0.965 176.760 175.800 -0.008 0.000 1.121 124 F CA -0.603 57.388 58.000 -0.015 0.000 1.183 124 F CB 0.523 39.512 39.000 -0.018 0.000 1.207 124 F HN -0.205 nan 8.300 nan 0.000 0.555 125 E N 0.462 120.771 120.200 0.182 0.000 2.343 125 E HA 0.330 4.680 4.350 0.000 0.000 0.270 125 E C -1.089 175.548 176.600 0.061 0.000 0.895 125 E CA -0.949 55.510 56.400 0.097 0.000 0.767 125 E CB 2.834 32.574 29.700 0.068 0.000 1.248 125 E HN 0.169 nan 8.360 nan 0.000 0.440 126 V N 1.536 121.481 119.914 0.052 0.000 2.557 126 V HA 0.211 4.331 4.120 0.000 0.000 0.301 126 V C 1.450 177.557 176.094 0.023 0.000 1.026 126 V CA 2.015 64.338 62.300 0.038 0.000 1.137 126 V CB 0.187 32.033 31.823 0.039 0.000 0.917 126 V HN 1.035 nan 8.190 nan 0.000 0.484 127 G N 3.671 112.478 108.800 0.011 0.000 2.213 127 G HA2 -0.177 3.783 3.960 0.000 0.000 0.226 127 G HA3 -0.177 3.783 3.960 0.000 0.000 0.226 127 G C 0.011 174.900 174.900 -0.018 0.000 0.992 127 G CA -0.014 45.089 45.100 0.005 0.000 0.632 127 G HN 0.647 nan 8.290 nan 0.000 0.511 128 D N 0.423 120.791 120.400 -0.052 0.000 2.382 128 D HA 0.461 5.101 4.640 0.000 0.000 0.240 128 D C 0.786 176.978 176.300 -0.180 0.000 1.146 128 D CA 0.377 54.299 54.000 -0.131 0.000 0.897 128 D CB 0.760 41.427 40.800 -0.220 0.000 1.197 128 D HN 0.339 nan 8.370 nan 0.000 0.432 129 I N 1.969 122.392 120.570 -0.246 0.000 2.362 129 I HA 0.234 4.404 4.170 0.000 0.000 0.289 129 I C 0.057 175.985 176.117 -0.316 0.000 0.994 129 I CA -0.453 60.708 61.300 -0.232 0.000 1.158 129 I CB 1.472 39.324 38.000 -0.246 0.000 1.315 129 I HN 0.084 nan 8.210 nan 0.000 0.451 130 M N 7.630 127.094 119.600 -0.228 0.000 2.114 130 M HA 0.363 4.843 4.480 0.000 0.000 0.332 130 M C -1.206 175.047 176.300 -0.078 0.000 1.014 130 M CA -1.044 54.100 55.300 -0.259 0.000 0.956 130 M CB 1.484 33.860 32.600 -0.373 0.000 1.551 130 M HN 0.462 nan 8.290 nan 0.000 0.427 131 L N 6.762 127.931 121.223 -0.089 0.000 2.455 131 L HA 0.306 4.646 4.340 0.000 0.000 0.272 131 L C -0.879 175.821 176.870 -0.283 0.000 1.174 131 L CA 0.556 55.250 54.840 -0.243 0.000 0.869 131 L CB 0.291 42.231 42.059 -0.200 0.000 1.130 131 L HN 0.628 nan 8.230 nan 0.000 0.474 132 I N 6.454 126.755 120.570 -0.448 0.000 2.379 132 I HA 0.192 4.362 4.170 0.000 0.000 0.290 132 I C 1.224 177.016 176.117 -0.542 0.000 1.063 132 I CA 0.029 61.032 61.300 -0.494 0.000 1.351 132 I CB 0.580 38.167 38.000 -0.687 0.000 1.410 132 I HN 0.773 nan 8.210 nan 0.000 0.505 133 R N 3.531 123.814 120.500 -0.362 0.000 2.254 133 R HA 0.125 4.466 4.340 0.000 0.000 0.193 133 R C -0.116 176.073 176.300 -0.186 0.000 0.929 133 R CA 0.549 56.539 56.100 -0.184 0.000 1.038 133 R CB 0.533 30.807 30.300 -0.043 0.000 1.009 133 R HN 0.726 nan 8.270 nan 0.000 0.512 134 D N -1.164 119.042 120.400 -0.324 0.000 2.738 134 D HA 0.159 4.799 4.640 0.000 0.000 0.308 134 D C -1.674 174.577 176.300 -0.082 0.000 1.311 134 D CA -0.418 53.502 54.000 -0.133 0.000 0.799 134 D CB 1.159 41.945 40.800 -0.022 0.000 1.332 134 D HN 0.304 nan 8.370 nan 0.000 0.441 135 H N -1.220 117.915 119.070 0.108 0.000 2.990 135 H HA 0.664 5.220 4.556 0.000 0.000 0.336 135 H C -1.089 174.294 175.328 0.092 0.000 1.306 135 H CA -0.959 55.163 56.048 0.123 0.000 1.118 135 H CB 1.166 31.056 29.762 0.213 0.000 1.856 135 H HN 0.261 nan 8.280 nan 0.000 0.538 136 I N 1.703 122.462 120.570 0.314 0.000 2.418 136 I HA 0.148 4.318 4.170 0.000 0.000 0.287 136 I C -0.292 175.804 176.117 -0.036 0.000 1.008 136 I CA -0.391 60.992 61.300 0.140 0.000 1.104 136 I CB 1.764 39.801 38.000 0.063 0.000 1.264 136 I HN 0.599 nan 8.210 nan 0.000 0.438 137 N N 6.852 125.440 118.700 -0.187 0.000 2.801 137 N HA 0.287 5.027 4.740 0.000 0.000 0.235 137 N C 0.936 176.058 175.510 -0.647 0.000 1.069 137 N CA -0.321 52.525 53.050 -0.339 0.000 0.946 137 N CB 0.704 39.045 38.487 -0.242 0.000 1.212 137 N HN 0.648 nan 8.380 nan 0.000 0.509 138 L N 3.194 124.133 121.223 -0.474 0.000 2.017 138 L HA -0.058 4.282 4.340 0.000 0.000 0.208 138 L C -0.706 176.060 176.870 -0.174 0.000 1.073 138 L CA 1.226 55.818 54.840 -0.415 0.000 0.745 138 L CB -1.401 40.583 42.059 -0.126 0.000 0.894 138 L HN 0.440 nan 8.230 nan 0.000 0.432 139 P HA -0.120 nan 4.420 nan 0.000 0.218 139 P C 1.565 178.932 177.300 0.111 0.000 1.149 139 P CA 1.568 64.737 63.100 0.114 0.000 0.817 139 P CB -0.154 31.724 31.700 0.297 0.000 0.785 140 G N -1.273 107.524 108.800 -0.006 0.000 2.443 140 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 140 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 140 G C 1.048 176.052 174.900 0.173 0.000 1.131 140 G CA 0.231 45.357 45.100 0.043 0.000 0.775 140 G HN 0.129 nan 8.290 nan 0.000 0.547 141 F N 2.053 122.055 119.950 0.086 0.000 2.269 141 F HA -0.010 4.517 4.527 0.000 0.000 0.301 141 F C 2.740 178.581 175.800 0.069 0.000 1.082 141 F CA 0.783 58.826 58.000 0.071 0.000 1.360 141 F CB -0.438 38.599 39.000 0.061 0.000 1.041 141 F HN 0.257 nan 8.300 nan 0.000 0.512 142 S N -1.475 114.377 115.700 0.253 0.000 2.572 142 S HA 0.482 4.952 4.470 0.000 0.000 0.228 142 S C 1.594 176.279 174.600 0.142 0.000 0.963 142 S CA 0.262 58.564 58.200 0.170 0.000 0.939 142 S CB 0.076 63.360 63.200 0.139 0.000 0.804 142 S HN 0.529 nan 8.310 nan 0.000 0.480 143 G N 0.982 109.877 108.800 0.157 0.000 2.194 143 G HA2 -0.216 3.744 3.960 0.000 0.000 0.236 143 G HA3 -0.216 3.744 3.960 0.000 0.000 0.236 143 G C 0.007 175.000 174.900 0.156 0.000 0.987 143 G CA -0.187 44.997 45.100 0.139 0.000 0.635 143 G HN 0.496 nan 8.290 nan 0.000 0.520 144 Q N 0.874 120.784 119.800 0.184 0.000 2.431 144 Q HA 0.350 4.690 4.340 0.000 0.000 0.234 144 Q C -0.066 176.175 176.000 0.402 0.000 1.203 144 Q CA 0.403 56.359 55.803 0.255 0.000 0.902 144 Q CB 0.129 29.002 28.738 0.226 0.000 1.455 144 Q HN 0.676 nan 8.270 nan 0.000 0.515 145 N N 2.350 121.254 118.700 0.339 0.000 2.287 145 N HA 0.271 5.011 4.740 0.000 0.000 0.289 145 N C -1.985 173.667 175.510 0.237 0.000 1.066 145 N CA -1.495 51.691 53.050 0.228 0.000 0.841 145 N CB 1.928 40.485 38.487 0.118 0.000 1.599 145 N HN 0.014 nan 8.380 nan 0.000 0.476 146 P HA -0.122 nan 4.420 nan 0.000 0.221 146 P C 0.657 178.019 177.300 0.104 0.000 1.145 146 P CA 1.086 64.296 63.100 0.184 0.000 0.795 146 P CB 0.318 32.051 31.700 0.055 0.000 0.775 147 L N -1.388 119.841 121.223 0.009 0.000 2.591 147 L HA 0.163 4.503 4.340 0.000 0.000 0.228 147 L C 1.665 178.521 176.870 -0.024 0.000 1.133 147 L CA -0.356 54.435 54.840 -0.083 0.000 0.880 147 L CB -0.477 41.466 42.059 -0.193 0.000 1.033 147 L HN -0.098 nan 8.230 nan 0.000 0.450 148 R N 1.402 121.932 120.500 0.050 0.000 2.522 148 R HA 0.365 4.705 4.340 0.000 0.000 0.284 148 R C 0.271 176.583 176.300 0.020 0.000 1.032 148 R CA 0.999 57.129 56.100 0.051 0.000 1.049 148 R CB 0.311 30.669 30.300 0.096 0.000 0.956 148 R HN 0.241 nan 8.270 nan 0.000 0.422 149 G N 4.144 112.944 108.800 -0.000 0.000 2.384 149 G HA2 -0.129 3.831 3.960 0.000 0.000 0.668 149 G HA3 -0.129 3.831 3.960 0.000 0.000 0.668 149 G C -2.798 172.086 174.900 -0.026 0.000 1.280 149 G CA -0.873 44.215 45.100 -0.020 0.000 0.992 149 G HN 0.577 nan 8.290 nan 0.000 0.512 150 P HA 0.244 nan 4.420 nan 0.000 0.268 150 P C -0.243 177.046 177.300 -0.018 0.000 1.205 150 P CA -0.170 62.915 63.100 -0.026 0.000 0.771 150 P CB 0.675 32.364 31.700 -0.018 0.000 0.858 151 N N 1.726 120.405 118.700 -0.035 0.000 2.520 151 N HA 0.061 4.801 4.740 0.000 0.000 0.273 151 N C -0.345 175.187 175.510 0.037 0.000 1.155 151 N CA -0.117 52.928 53.050 -0.008 0.000 0.967 151 N CB 0.387 38.846 38.487 -0.046 0.000 1.092 151 N HN 0.281 nan 8.380 nan 0.000 0.457 152 E N 2.131 122.402 120.200 0.120 0.000 2.035 152 E HA 0.118 4.468 4.350 0.000 0.000 0.271 152 E C 0.058 176.693 176.600 0.058 0.000 0.953 152 E CA -0.035 56.421 56.400 0.094 0.000 0.777 152 E CB 0.217 30.055 29.700 0.230 0.000 1.104 152 E HN 0.602 nan 8.360 nan 0.000 0.408 153 E N 3.091 123.261 120.200 -0.050 0.000 2.209 153 E HA -0.190 4.160 4.350 0.000 0.000 0.196 153 E C 1.202 177.704 176.600 -0.163 0.000 0.993 153 E CA 0.708 57.058 56.400 -0.083 0.000 0.819 153 E CB 0.118 29.760 29.700 -0.096 0.000 0.745 153 E HN 0.451 nan 8.360 nan 0.000 0.477 154 R N -0.556 119.750 120.500 -0.324 0.000 2.293 154 R HA -0.095 4.245 4.340 0.000 0.000 0.219 154 R C 1.271 177.346 176.300 -0.375 0.000 1.091 154 R CA 0.793 56.606 56.100 -0.478 0.000 1.004 154 R CB 0.049 29.746 30.300 -1.005 0.000 0.865 154 R HN 0.143 nan 8.270 nan 0.000 0.469 155 F N -1.423 118.456 119.950 -0.118 0.000 2.399 155 F HA 0.344 4.871 4.527 0.000 0.000 0.282 155 F C 1.410 176.993 175.800 -0.361 0.000 1.027 155 F CA 0.675 58.593 58.000 -0.137 0.000 1.333 155 F CB -0.029 38.953 39.000 -0.030 0.000 1.132 155 F HN -0.021 nan 8.300 nan 0.000 0.590 156 G N -0.758 107.862 108.800 -0.301 0.000 2.554 156 G HA2 0.474 4.434 3.960 0.000 0.000 0.306 156 G HA3 0.474 4.434 3.960 0.000 0.000 0.306 156 G C -1.519 173.266 174.900 -0.191 0.000 1.320 156 G CA -0.138 44.605 45.100 -0.595 0.000 0.800 156 G HN 0.164 nan 8.290 nan 0.000 0.481 157 V N -1.325 118.535 119.914 -0.091 0.000 3.214 157 V HA 0.665 4.785 4.120 0.000 0.000 0.306 157 V C 1.858 178.006 176.094 0.090 0.000 1.078 157 V CA 0.144 62.462 62.300 0.028 0.000 1.077 157 V CB 1.448 33.289 31.823 0.030 0.000 1.121 157 V HN 0.922 nan 8.190 nan 0.000 0.468 158 R N 1.922 122.369 120.500 -0.089 0.000 2.073 158 R HA 0.028 4.368 4.340 0.000 0.000 0.234 158 R C 0.481 176.506 176.300 -0.457 0.000 1.134 158 R CA 1.755 57.629 56.100 -0.377 0.000 0.952 158 R CB -0.842 29.029 30.300 -0.715 0.000 0.850 158 R HN 0.730 nan 8.270 nan 0.000 0.433 159 F N 3.192 123.188 119.950 0.078 0.000 2.371 159 F HA 0.422 4.949 4.527 0.000 0.000 0.343 159 F C -1.890 173.954 175.800 0.074 0.000 1.150 159 F CA -2.840 55.199 58.000 0.065 0.000 1.220 159 F CB 0.726 39.754 39.000 0.047 0.000 1.475 159 F HN 0.034 nan 8.300 nan 0.000 0.521 160 P HA 0.290 nan 4.420 nan 0.000 0.276 160 P C -0.324 177.057 177.300 0.135 0.000 1.230 160 P CA -0.146 63.057 63.100 0.173 0.000 0.776 160 P CB 1.432 33.258 31.700 0.209 0.000 0.888 161 A N 3.132 126.009 122.820 0.094 0.000 2.407 161 A HA 0.353 4.673 4.320 0.000 0.000 0.248 161 A C 0.766 178.375 177.584 0.042 0.000 1.082 161 A CA -0.192 51.884 52.037 0.065 0.000 0.785 161 A CB 0.233 19.259 19.000 0.043 0.000 1.020 161 A HN 0.589 nan 8.150 nan 0.000 0.489 162 M N 1.430 121.048 119.600 0.029 0.000 2.260 162 M HA 0.072 4.552 4.480 0.000 0.000 0.326 162 M C 1.744 178.017 176.300 -0.044 0.000 0.930 162 M CA 0.980 56.276 55.300 -0.008 0.000 1.051 162 M CB -0.065 32.551 32.600 0.027 0.000 1.748 162 M HN 0.844 nan 8.290 nan 0.000 0.606 163 S N 0.051 115.744 115.700 -0.012 0.000 2.442 163 S HA -0.091 4.379 4.470 0.000 0.000 0.236 163 S C 1.048 175.645 174.600 -0.005 0.000 1.007 163 S CA 1.378 59.574 58.200 -0.008 0.000 0.965 163 S CB -0.583 62.623 63.200 0.009 0.000 0.773 163 S HN 0.626 nan 8.310 nan 0.000 0.504 164 D N 0.422 120.813 120.400 -0.016 0.000 2.670 164 D HA 0.507 5.147 4.640 0.000 0.000 0.255 164 D C 1.200 177.468 176.300 -0.054 0.000 1.286 164 D CA 0.204 54.197 54.000 -0.012 0.000 0.830 164 D CB 0.250 41.046 40.800 -0.007 0.000 1.065 164 D HN 0.333 nan 8.370 nan 0.000 0.486 165 A N 0.126 122.876 122.820 -0.116 0.000 1.877 165 A HA -0.137 4.183 4.320 0.000 0.000 0.216 165 A C 0.416 177.740 177.584 -0.433 0.000 1.186 165 A CA 0.769 52.620 52.037 -0.312 0.000 0.620 165 A CB -0.798 17.907 19.000 -0.491 0.000 0.822 165 A HN 0.331 nan 8.150 nan 0.000 0.443 166 Y N 1.007 121.292 120.300 -0.024 0.000 2.595 166 Y HA 0.350 4.900 4.550 0.000 0.000 0.347 166 Y C 0.070 175.980 175.900 0.017 0.000 1.025 166 Y CA -1.414 56.687 58.100 0.001 0.000 1.295 166 Y CB -0.306 38.144 38.460 -0.017 0.000 1.147 166 Y HN 0.304 nan 8.280 nan 0.000 0.515 167 D N 2.825 123.271 120.400 0.077 0.000 2.982 167 D HA -0.133 4.507 4.640 0.000 0.000 0.222 167 D C 1.174 177.503 176.300 0.049 0.000 1.124 167 D CA 0.411 54.431 54.000 0.033 0.000 0.810 167 D CB 0.859 41.647 40.800 -0.020 0.000 1.152 167 D HN 0.396 nan 8.370 nan 0.000 0.538 168 R N 3.449 123.971 120.500 0.036 0.000 2.080 168 R HA -0.140 4.200 4.340 0.000 0.000 0.236 168 R C 1.325 177.639 176.300 0.022 0.000 1.137 168 R CA 1.359 57.485 56.100 0.043 0.000 0.943 168 R CB -0.598 29.721 30.300 0.031 0.000 0.846 168 R HN 0.630 nan 8.270 nan 0.000 0.431 169 D N 0.422 120.813 120.400 -0.015 0.000 2.116 169 D HA -0.156 4.484 4.640 0.000 0.000 0.193 169 D C 1.955 178.198 176.300 -0.095 0.000 0.998 169 D CA 1.118 55.094 54.000 -0.040 0.000 0.836 169 D CB -0.094 40.674 40.800 -0.054 0.000 0.951 169 D HN 0.051 nan 8.370 nan 0.000 0.449 170 M N 0.321 119.800 119.600 -0.202 0.000 2.159 170 M HA -0.091 4.389 4.480 0.000 0.000 0.263 170 M C 2.145 178.258 176.300 -0.311 0.000 1.063 170 M CA 1.172 56.170 55.300 -0.502 0.000 1.110 170 M CB -0.781 31.243 32.600 -0.960 0.000 1.374 170 M HN -0.011 nan 8.290 nan 0.000 0.411 171 R N -0.371 120.131 120.500 0.003 0.000 2.092 171 R HA -0.118 4.222 4.340 0.000 0.000 0.231 171 R C 2.252 178.688 176.300 0.226 0.000 1.119 171 R CA 1.157 57.381 56.100 0.206 0.000 0.970 171 R CB -0.195 30.222 30.300 0.195 0.000 0.864 171 R HN 0.552 nan 8.270 nan 0.000 0.440 172 Q N 0.355 120.248 119.800 0.154 0.000 2.123 172 Q HA -0.120 4.220 4.340 0.000 0.000 0.199 172 Q C 1.805 177.906 176.000 0.168 0.000 0.966 172 Q CA 1.228 57.138 55.803 0.177 0.000 0.845 172 Q CB 0.042 28.837 28.738 0.094 0.000 0.907 172 Q HN 0.285 nan 8.270 nan 0.000 0.439 173 K N 0.681 121.128 120.400 0.078 0.000 2.097 173 K HA -0.079 4.241 4.320 0.000 0.000 0.205 173 K C 2.096 178.790 176.600 0.156 0.000 1.050 173 K CA 1.081 57.405 56.287 0.061 0.000 0.938 173 K CB -0.131 32.333 32.500 -0.060 0.000 0.718 173 K HN 0.122 nan 8.250 nan 0.000 0.442 174 A N 1.279 124.230 122.820 0.219 0.000 1.902 174 A HA -0.183 4.137 4.320 0.000 0.000 0.217 174 A C 1.833 179.701 177.584 0.474 0.000 1.181 174 A CA 1.315 53.611 52.037 0.432 0.000 0.623 174 A CB -0.610 18.778 19.000 0.646 0.000 0.818 174 A HN 0.264 nan 8.150 nan 0.000 0.443 175 H N -0.232 119.052 119.070 0.357 0.000 2.389 175 H HA -0.019 4.537 4.556 0.000 0.000 0.299 175 H C 2.412 177.914 175.328 0.290 0.000 1.081 175 H CA 1.602 57.819 56.048 0.281 0.000 1.345 175 H CB -0.087 29.772 29.762 0.162 0.000 1.393 175 H HN 0.481 nan 8.280 nan 0.000 0.520 176 S N -0.556 115.354 115.700 0.351 0.000 2.406 176 S HA -0.112 4.358 4.470 0.000 0.000 0.228 176 S C 2.249 177.002 174.600 0.255 0.000 1.020 176 S CA 1.346 59.696 58.200 0.250 0.000 0.965 176 S CB -0.131 63.170 63.200 0.168 0.000 0.798 176 S HN 0.467 nan 8.310 nan 0.000 0.488 177 T N 0.625 115.364 114.554 0.309 0.000 2.985 177 T HA -0.074 4.276 4.350 0.000 0.000 0.266 177 T C 1.406 176.358 174.700 0.420 0.000 1.076 177 T CA 0.623 62.907 62.100 0.306 0.000 1.135 177 T CB -0.358 68.669 68.868 0.265 0.000 0.890 177 T HN 0.660 nan 8.240 nan 0.000 0.480 178 W N 2.241 123.752 121.300 0.351 0.000 2.341 178 W HA -0.182 4.478 4.660 0.000 0.000 0.283 178 W C 1.606 178.157 176.519 0.053 0.000 1.215 178 W CA 1.258 58.686 57.345 0.138 0.000 1.211 178 W CB -0.099 29.363 29.460 0.004 0.000 1.131 178 W HN 0.395 nan 8.180 nan 0.000 0.552 179 K N 0.268 120.761 120.400 0.154 0.000 2.020 179 K HA -0.289 4.031 4.320 0.000 0.000 0.212 179 K C 1.965 178.512 176.600 -0.087 0.000 1.050 179 K CA 2.366 58.674 56.287 0.034 0.000 0.929 179 K CB -0.874 31.681 32.500 0.092 0.000 0.714 179 K HN 0.342 nan 8.250 nan 0.000 0.443 180 Q N 0.273 120.049 119.800 -0.040 0.000 2.557 180 Q HA -0.009 4.331 4.340 0.000 0.000 0.217 180 Q C 1.408 177.321 176.000 -0.145 0.000 0.978 180 Q CA 0.528 56.292 55.803 -0.064 0.000 0.950 180 Q CB 0.019 28.753 28.738 -0.007 0.000 0.991 180 Q HN 0.201 nan 8.270 nan 0.000 0.533 181 M N 0.196 119.610 119.600 -0.309 0.000 2.558 181 M HA 0.085 4.565 4.480 0.000 0.000 0.255 181 M C 1.123 177.173 176.300 -0.417 0.000 1.113 181 M CA 1.110 56.129 55.300 -0.468 0.000 1.097 181 M CB -0.562 31.411 32.600 -1.044 0.000 1.426 181 M HN 0.582 nan 8.290 nan 0.000 0.488 182 G N 1.498 110.104 108.800 -0.323 0.000 2.203 182 G HA2 -0.210 3.750 3.960 0.000 0.000 0.263 182 G HA3 -0.210 3.750 3.960 0.000 0.000 0.263 182 G C -0.097 174.658 174.900 -0.241 0.000 1.012 182 G CA 0.191 45.159 45.100 -0.220 0.000 0.749 182 G HN 0.424 nan 8.290 nan 0.000 0.512 183 E N -0.405 119.564 120.200 -0.385 0.000 2.259 183 E HA 0.281 4.631 4.350 0.000 0.000 0.281 183 E C 0.911 177.463 176.600 -0.079 0.000 1.027 183 E CA -0.663 55.573 56.400 -0.274 0.000 0.838 183 E CB 1.317 30.739 29.700 -0.463 0.000 1.066 183 E HN 0.215 nan 8.360 nan 0.000 0.401 184 Q N 1.688 121.483 119.800 -0.008 0.000 2.425 184 Q HA 0.015 4.355 4.340 0.000 0.000 0.204 184 Q C 0.091 176.149 176.000 0.096 0.000 0.933 184 Q CA 0.214 56.040 55.803 0.037 0.000 0.939 184 Q CB 0.283 29.032 28.738 0.019 0.000 1.044 184 Q HN 0.220 nan 8.270 nan 0.000 0.513 185 R N 1.760 122.348 120.500 0.146 0.000 2.349 185 R HA 0.099 4.439 4.340 0.000 0.000 0.299 185 R C -0.458 176.025 176.300 0.305 0.000 1.027 185 R CA -0.275 55.933 56.100 0.179 0.000 0.958 185 R CB 0.577 30.971 30.300 0.158 0.000 1.047 185 R HN 0.110 nan 8.270 nan 0.000 0.468 186 E N 4.027 124.319 120.200 0.153 0.000 2.390 186 E HA 0.034 4.384 4.350 0.000 0.000 0.261 186 E C -0.506 175.925 176.600 -0.282 0.000 1.076 186 E CA -0.611 55.826 56.400 0.061 0.000 0.905 186 E CB 0.700 30.416 29.700 0.027 0.000 0.984 186 E HN 0.306 nan 8.360 nan 0.000 0.427 187 L N 3.594 124.367 121.223 -0.750 0.000 2.342 187 L HA 0.083 4.423 4.340 0.000 0.000 0.285 187 L C -0.145 176.423 176.870 -0.504 0.000 1.095 187 L CA -0.114 53.973 54.840 -1.256 0.000 0.843 187 L CB 0.495 41.517 42.059 -1.730 0.000 1.201 187 L HN 0.687 nan 8.230 nan 0.000 0.445 188 Q N 4.020 123.560 119.800 -0.433 0.000 2.584 188 Q HA 0.165 4.505 4.340 0.000 0.000 0.235 188 Q C -0.395 175.513 176.000 -0.153 0.000 1.079 188 Q CA 0.313 55.966 55.803 -0.249 0.000 0.977 188 Q CB 1.084 29.508 28.738 -0.524 0.000 1.293 188 Q HN 0.664 nan 8.270 nan 0.000 0.553 189 E N -1.528 118.677 120.200 0.008 0.000 2.352 189 E HA 0.616 4.966 4.350 0.000 0.000 0.280 189 E C -1.233 175.451 176.600 0.140 0.000 0.930 189 E CA -0.351 56.081 56.400 0.053 0.000 0.765 189 E CB 1.571 31.360 29.700 0.149 0.000 1.219 189 E HN 0.700 nan 8.360 nan 0.000 0.434 190 G N 0.988 109.837 108.800 0.082 0.000 2.340 190 G HA2 0.285 4.245 3.960 0.000 0.000 0.299 190 G HA3 0.285 4.245 3.960 0.000 0.000 0.299 190 G C -1.303 173.619 174.900 0.036 0.000 1.291 190 G CA -0.609 44.562 45.100 0.118 0.000 0.841 190 G HN 0.350 nan 8.290 nan 0.000 0.500 191 T N 0.729 115.317 114.554 0.056 0.000 2.767 191 T HA 0.469 4.819 4.350 0.000 0.000 0.288 191 T C -1.097 173.660 174.700 0.095 0.000 0.963 191 T CA 0.087 62.212 62.100 0.042 0.000 1.019 191 T CB 0.924 69.813 68.868 0.036 0.000 0.923 191 T HN 0.472 nan 8.240 nan 0.000 0.468 192 Y N 4.179 124.460 120.300 -0.032 0.000 2.326 192 Y HA 0.574 5.124 4.550 0.000 0.000 0.337 192 Y C -0.446 175.464 175.900 0.017 0.000 1.023 192 Y CA -0.813 57.280 58.100 -0.011 0.000 1.143 192 Y CB 0.822 39.255 38.460 -0.046 0.000 1.183 192 Y HN 0.415 nan 8.280 nan 0.000 0.485 193 V N 8.997 128.693 119.914 -0.362 0.000 2.459 193 V HA 0.453 4.573 4.120 0.000 0.000 0.295 193 V C -0.823 175.013 176.094 -0.430 0.000 1.029 193 V CA -0.817 61.337 62.300 -0.242 0.000 0.874 193 V CB 1.367 33.093 31.823 -0.161 0.000 0.985 193 V HN 0.905 nan 8.190 nan 0.000 0.438 194 M N 7.697 127.200 119.600 -0.161 0.000 2.268 194 M HA 0.596 5.076 4.480 0.000 0.000 0.344 194 M C -1.680 174.594 176.300 -0.043 0.000 1.106 194 M CA -0.502 54.760 55.300 -0.063 0.000 1.010 194 M CB 1.388 34.057 32.600 0.115 0.000 1.649 194 M HN 0.708 nan 8.290 nan 0.000 0.443 195 L N 2.681 123.901 121.223 -0.006 0.000 2.303 195 L HA 0.802 5.142 4.340 0.000 0.000 0.256 195 L C 0.863 177.798 176.870 0.108 0.000 1.034 195 L CA -0.643 54.215 54.840 0.031 0.000 0.832 195 L CB -0.119 41.935 42.059 -0.009 0.000 1.403 195 L HN 0.688 nan 8.230 nan 0.000 0.419 196 G N -0.595 108.276 108.800 0.119 0.000 2.459 196 G HA2 0.341 4.301 3.960 0.000 0.000 0.217 196 G HA3 0.341 4.301 3.960 0.000 0.000 0.217 196 G C 0.772 175.798 174.900 0.209 0.000 1.183 196 G CA 1.013 46.211 45.100 0.162 0.000 0.776 196 G HN 1.511 nan 8.290 nan 0.000 0.552 197 G N -0.177 108.699 108.800 0.127 0.000 2.725 197 G HA2 -0.095 3.865 3.960 0.000 0.000 0.220 197 G HA3 -0.095 3.865 3.960 0.000 0.000 0.220 197 G C -0.959 173.987 174.900 0.077 0.000 1.357 197 G CA 0.229 45.380 45.100 0.084 0.000 0.866 197 G HN 0.462 nan 8.290 nan 0.000 0.548 198 P HA 0.067 nan 4.420 nan 0.000 0.240 198 P C 0.663 177.922 177.300 -0.068 0.000 1.190 198 P CA 0.863 63.815 63.100 -0.248 0.000 0.781 198 P CB -0.327 31.155 31.700 -0.364 0.000 0.931 199 N N -0.188 118.520 118.700 0.015 0.000 2.482 199 N HA 0.082 4.822 4.740 0.000 0.000 0.260 199 N C -0.415 175.242 175.510 0.244 0.000 1.236 199 N CA -0.408 52.693 53.050 0.085 0.000 0.938 199 N CB 0.031 38.546 38.487 0.046 0.000 1.128 199 N HN -0.254 nan 8.380 nan 0.000 0.448 200 F N 0.280 120.190 119.950 -0.067 0.000 2.378 200 F HA 0.277 4.804 4.527 0.000 0.000 0.319 200 F C 0.897 176.674 175.800 -0.037 0.000 1.155 200 F CA -0.944 57.024 58.000 -0.053 0.000 1.157 200 F CB 0.346 39.316 39.000 -0.050 0.000 1.252 200 F HN 0.494 nan 8.300 nan 0.000 0.550 201 E N -0.157 120.081 120.200 0.063 0.000 2.418 201 E HA 0.196 4.546 4.350 0.000 0.000 0.261 201 E C 0.180 176.801 176.600 0.034 0.000 1.070 201 E CA -0.094 56.315 56.400 0.016 0.000 0.931 201 E CB 0.083 29.753 29.700 -0.050 0.000 0.954 201 E HN 0.565 nan 8.360 nan 0.000 0.439 202 T N -1.873 112.694 114.554 0.021 0.000 2.816 202 T HA 0.168 4.518 4.350 0.000 0.000 0.282 202 T C 1.270 175.954 174.700 -0.027 0.000 0.993 202 T CA -0.799 61.315 62.100 0.023 0.000 0.994 202 T CB 0.739 69.635 68.868 0.047 0.000 1.025 202 T HN 0.122 nan 8.240 nan 0.000 0.529 203 V N 1.401 121.268 119.914 -0.078 0.000 2.332 203 V HA -0.135 3.985 4.120 0.000 0.000 0.248 203 V C 3.122 179.133 176.094 -0.139 0.000 1.055 203 V CA 2.319 64.486 62.300 -0.223 0.000 1.038 203 V CB -1.668 29.756 31.823 -0.664 0.000 0.651 203 V HN 1.076 nan 8.190 nan 0.000 0.450 204 A N -0.392 122.407 122.820 -0.034 0.000 1.933 204 A HA -0.244 4.076 4.320 0.000 0.000 0.218 204 A C 2.164 179.747 177.584 -0.003 0.000 1.175 204 A CA 1.908 53.955 52.037 0.016 0.000 0.628 204 A CB -0.422 18.625 19.000 0.078 0.000 0.814 204 A HN 0.657 nan 8.150 nan 0.000 0.444 205 E N -0.925 119.271 120.200 -0.007 0.000 2.107 205 E HA -0.136 4.214 4.350 0.000 0.000 0.191 205 E C 2.036 178.615 176.600 -0.034 0.000 0.982 205 E CA 1.111 57.505 56.400 -0.012 0.000 0.809 205 E CB -0.340 29.356 29.700 -0.007 0.000 0.756 205 E HN 0.681 nan 8.360 nan 0.000 0.459 206 C N 0.777 120.044 119.300 -0.054 0.000 2.429 206 C HA -0.077 4.383 4.460 0.000 0.000 0.277 206 C C 2.548 177.499 174.990 -0.065 0.000 1.262 206 C CA 0.563 59.539 59.018 -0.070 0.000 1.733 206 C CB -0.843 26.848 27.740 -0.083 0.000 2.010 206 C HN 0.383 nan 8.230 nan 0.000 0.483 207 R N 0.474 120.936 120.500 -0.062 0.000 2.096 207 R HA -0.096 4.244 4.340 0.000 0.000 0.235 207 R C 2.243 178.523 176.300 -0.033 0.000 1.127 207 R CA 1.158 57.227 56.100 -0.051 0.000 0.968 207 R CB -0.520 29.754 30.300 -0.044 0.000 0.861 207 R HN 0.583 nan 8.270 nan 0.000 0.440 208 L N 0.939 122.149 121.223 -0.022 0.000 2.027 208 L HA -0.156 4.185 4.340 0.000 0.000 0.206 208 L C 2.033 178.897 176.870 -0.010 0.000 1.074 208 L CA 1.419 56.255 54.840 -0.007 0.000 0.745 208 L CB -0.156 41.906 42.059 0.005 0.000 0.898 208 L HN 0.179 nan 8.230 nan 0.000 0.433 209 L N -0.206 121.003 121.223 -0.024 0.000 2.046 209 L HA -0.215 4.125 4.340 0.000 0.000 0.208 209 L C 2.850 179.696 176.870 -0.039 0.000 1.077 209 L CA 1.125 55.946 54.840 -0.031 0.000 0.747 209 L CB -0.573 41.451 42.059 -0.059 0.000 0.896 209 L HN 0.304 nan 8.230 nan 0.000 0.432 210 R N 0.961 121.430 120.500 -0.052 0.000 2.073 210 R HA -0.140 4.200 4.340 0.000 0.000 0.234 210 R C 1.863 178.138 176.300 -0.043 0.000 1.134 210 R CA 1.612 57.675 56.100 -0.062 0.000 0.952 210 R CB -0.622 29.634 30.300 -0.074 0.000 0.850 210 R HN 0.326 nan 8.270 nan 0.000 0.433 211 N N 0.129 118.812 118.700 -0.029 0.000 2.520 211 N HA -0.104 4.636 4.740 0.000 0.000 0.185 211 N C 0.829 176.337 175.510 -0.003 0.000 1.068 211 N CA 0.594 53.634 53.050 -0.017 0.000 0.911 211 N CB 0.001 38.482 38.487 -0.010 0.000 0.961 211 N HN 0.170 nan 8.380 nan 0.000 0.446 212 L N -0.318 120.907 121.223 0.003 0.000 2.558 212 L HA 0.188 4.528 4.340 0.000 0.000 0.225 212 L C 1.375 178.260 176.870 0.024 0.000 1.128 212 L CA 0.526 55.383 54.840 0.028 0.000 0.868 212 L CB -0.518 41.569 42.059 0.046 0.000 1.006 212 L HN 0.293 nan 8.230 nan 0.000 0.454 213 G N -1.485 107.315 108.800 -0.000 0.000 2.134 213 G HA2 -0.150 3.810 3.960 0.000 0.000 0.209 213 G HA3 -0.150 3.810 3.960 0.000 0.000 0.209 213 G C 0.427 175.320 174.900 -0.012 0.000 0.993 213 G CA -0.005 45.092 45.100 -0.005 0.000 0.669 213 G HN 0.634 nan 8.290 nan 0.000 0.519 214 A N -0.127 122.678 122.820 -0.025 0.000 2.331 214 A HA 0.666 4.986 4.320 0.000 0.000 0.283 214 A C 0.904 178.449 177.584 -0.065 0.000 1.142 214 A CA 0.413 52.427 52.037 -0.038 0.000 0.812 214 A CB 0.536 19.500 19.000 -0.060 0.000 1.074 214 A HN 0.160 nan 8.150 nan 0.000 0.497 215 D N 0.484 120.863 120.400 -0.035 0.000 2.422 215 D HA 0.330 4.970 4.640 0.000 0.000 0.218 215 D C 0.484 176.825 176.300 0.069 0.000 1.047 215 D CA 1.296 55.265 54.000 -0.053 0.000 0.885 215 D CB 0.682 41.524 40.800 0.070 0.000 1.035 215 D HN 0.673 nan 8.370 nan 0.000 0.502 216 A N 0.614 123.470 122.820 0.060 0.000 2.572 216 A HA 0.571 4.891 4.320 0.000 0.000 0.295 216 A C -1.442 176.003 177.584 -0.232 0.000 1.072 216 A CA -0.583 51.471 52.037 0.029 0.000 0.691 216 A CB 2.442 21.539 19.000 0.162 0.000 1.291 216 A HN -0.066 nan 8.150 nan 0.000 0.404 217 V N 1.031 120.778 119.914 -0.278 0.000 2.656 217 V HA 0.937 5.057 4.120 0.000 0.000 0.307 217 V C 0.142 175.984 176.094 -0.419 0.000 1.051 217 V CA 0.731 62.773 62.300 -0.431 0.000 0.893 217 V CB 1.675 33.328 31.823 -0.283 0.000 0.999 217 V HN 1.900 nan 8.190 nan 0.000 0.426 218 G N 4.547 113.042 108.800 -0.508 0.000 2.749 218 G HA2 0.527 4.487 3.960 0.000 0.000 0.300 218 G HA3 0.527 4.487 3.960 0.000 0.000 0.300 218 G C -0.784 174.146 174.900 0.051 0.000 1.352 218 G CA -0.626 44.411 45.100 -0.105 0.000 0.789 218 G HN 0.697 nan 8.290 nan 0.000 0.509 219 M N 1.263 121.014 119.600 0.251 0.000 2.692 219 M HA 0.348 4.828 4.480 0.000 0.000 0.372 219 M C 0.384 176.927 176.300 0.405 0.000 1.192 219 M CA -0.330 55.168 55.300 0.330 0.000 0.928 219 M CB 0.825 33.689 32.600 0.440 0.000 1.366 219 M HN 0.599 nan 8.290 nan 0.000 0.517 220 S N -2.606 113.309 115.700 0.359 0.000 3.003 220 S HA 0.625 5.095 4.470 0.000 0.000 0.313 220 S C 0.577 175.198 174.600 0.036 0.000 1.230 220 S CA 0.285 58.596 58.200 0.184 0.000 0.977 220 S CB 1.483 64.760 63.200 0.128 0.000 1.340 220 S HN 0.226 nan 8.310 nan 0.000 0.608 221 T N 0.257 114.747 114.554 -0.107 0.000 12.481 221 T HA -0.273 4.077 4.350 0.000 0.000 0.418 221 T C 1.392 175.963 174.700 -0.216 0.000 1.450 221 T CA 1.862 63.836 62.100 -0.211 0.000 2.393 221 T CB -2.215 66.391 68.868 -0.437 0.000 2.837 221 T HN 1.014 nan 8.240 nan 0.000 0.792 222 V N 2.783 122.551 119.914 -0.243 0.000 2.324 222 V HA -0.159 3.961 4.120 0.000 0.000 0.250 222 V C -0.234 175.641 176.094 -0.364 0.000 1.060 222 V CA 2.742 64.817 62.300 -0.374 0.000 1.042 222 V CB -1.535 29.997 31.823 -0.485 0.000 0.650 222 V HN 0.446 nan 8.190 nan 0.000 0.450 223 P HA -0.118 nan 4.420 nan 0.000 0.216 223 P C 1.513 178.656 177.300 -0.261 0.000 1.153 223 P CA 1.257 64.069 63.100 -0.481 0.000 0.848 223 P CB 0.033 31.301 31.700 -0.719 0.000 0.787 224 E N -0.699 119.381 120.200 -0.200 0.000 2.051 224 E HA -0.123 4.228 4.350 0.000 0.000 0.192 224 E C 2.025 178.556 176.600 -0.115 0.000 0.991 224 E CA 0.999 57.318 56.400 -0.135 0.000 0.799 224 E CB -1.273 28.364 29.700 -0.105 0.000 0.748 224 E HN -0.017 nan 8.360 nan 0.000 0.449 225 V N 0.962 120.806 119.914 -0.116 0.000 2.332 225 V HA -0.264 3.856 4.120 0.000 0.000 0.248 225 V C 2.173 178.216 176.094 -0.085 0.000 1.055 225 V CA 1.618 63.854 62.300 -0.106 0.000 1.038 225 V CB -0.449 31.330 31.823 -0.074 0.000 0.651 225 V HN 0.274 nan 8.190 nan 0.000 0.450 226 I N -0.433 120.093 120.570 -0.074 0.000 2.179 226 I HA -0.220 3.950 4.170 0.000 0.000 0.242 226 I C 2.359 178.452 176.117 -0.041 0.000 1.088 226 I CA 1.364 62.639 61.300 -0.041 0.000 1.357 226 I CB -0.356 37.598 38.000 -0.076 0.000 1.051 226 I HN 0.152 nan 8.210 nan 0.000 0.409 227 V N 0.841 120.707 119.914 -0.080 0.000 2.427 227 V HA -0.243 3.877 4.120 0.000 0.000 0.248 227 V C 2.662 178.721 176.094 -0.058 0.000 1.051 227 V CA 1.782 64.035 62.300 -0.078 0.000 1.048 227 V CB -0.863 30.882 31.823 -0.131 0.000 0.666 227 V HN 0.477 nan 8.190 nan 0.000 0.456 228 A N 0.057 122.835 122.820 -0.070 0.000 1.883 228 A HA -0.207 4.113 4.320 0.000 0.000 0.217 228 A C 2.346 179.903 177.584 -0.044 0.000 1.186 228 A CA 1.558 53.560 52.037 -0.058 0.000 0.624 228 A CB -0.446 18.521 19.000 -0.056 0.000 0.822 228 A HN 0.389 nan 8.150 nan 0.000 0.444 229 R N -0.840 119.634 120.500 -0.043 0.000 2.092 229 R HA -0.110 4.230 4.340 0.000 0.000 0.231 229 R C 2.133 178.438 176.300 0.009 0.000 1.119 229 R CA 1.474 57.554 56.100 -0.034 0.000 0.970 229 R CB -1.189 29.081 30.300 -0.049 0.000 0.864 229 R HN 0.868 nan 8.270 nan 0.000 0.440 230 H N 0.532 119.568 119.070 -0.056 0.000 2.387 230 H HA -0.110 4.446 4.556 0.000 0.000 0.299 230 H C 1.318 176.633 175.328 -0.021 0.000 1.090 230 H CA 1.835 57.861 56.048 -0.037 0.000 1.332 230 H CB 0.238 29.969 29.762 -0.051 0.000 1.386 230 H HN 0.319 nan 8.280 nan 0.000 0.516 231 C N -0.550 118.688 119.300 -0.104 0.000 2.625 231 C HA 0.561 5.021 4.460 0.000 0.000 0.285 231 C C 1.625 176.584 174.990 -0.052 0.000 1.279 231 C CA 0.239 59.196 59.018 -0.101 0.000 1.698 231 C CB -0.678 27.025 27.740 -0.062 0.000 1.821 231 C HN 0.741 nan 8.230 nan 0.000 0.600 232 G N 0.955 109.719 108.800 -0.061 0.000 2.132 232 G HA2 -0.190 3.770 3.960 0.000 0.000 0.234 232 G HA3 -0.190 3.770 3.960 0.000 0.000 0.234 232 G C -0.192 174.693 174.900 -0.026 0.000 0.989 232 G CA 0.199 45.275 45.100 -0.040 0.000 0.676 232 G HN 0.663 nan 8.290 nan 0.000 0.522 233 L N 0.096 121.303 121.223 -0.026 0.000 2.395 233 L HA 0.458 4.798 4.340 0.000 0.000 0.269 233 L C 1.342 178.193 176.870 -0.031 0.000 1.133 233 L CA -0.872 53.957 54.840 -0.018 0.000 0.812 233 L CB 0.875 42.930 42.059 -0.008 0.000 1.125 233 L HN 0.238 nan 8.230 nan 0.000 0.452 234 R N 1.727 122.212 120.500 -0.025 0.000 2.340 234 R HA 0.449 4.789 4.340 0.000 0.000 0.300 234 R C -1.313 174.975 176.300 -0.020 0.000 1.069 234 R CA -0.378 55.703 56.100 -0.031 0.000 0.984 234 R CB 0.920 31.201 30.300 -0.032 0.000 1.003 234 R HN 0.424 nan 8.270 nan 0.000 0.459 235 V N 5.807 125.701 119.914 -0.034 0.000 2.555 235 V HA 0.537 4.657 4.120 0.000 0.000 0.302 235 V C -0.899 175.267 176.094 0.121 0.000 1.038 235 V CA -0.675 61.615 62.300 -0.016 0.000 0.887 235 V CB 1.553 33.273 31.823 -0.172 0.000 0.991 235 V HN 0.656 nan 8.190 nan 0.000 0.434 236 F N 2.360 122.280 119.950 -0.049 0.000 2.591 236 F HA 0.892 5.419 4.527 0.000 0.000 0.309 236 F C 0.030 175.773 175.800 -0.096 0.000 1.098 236 F CA -0.543 57.418 58.000 -0.064 0.000 0.937 236 F CB 2.136 41.093 39.000 -0.072 0.000 1.250 236 F HN 0.687 nan 8.300 nan 0.000 0.447 237 G N 3.319 111.721 108.800 -0.664 0.000 2.677 237 G HA2 0.655 4.615 3.960 0.000 0.000 0.291 237 G HA3 0.655 4.615 3.960 0.000 0.000 0.291 237 G C -2.451 171.806 174.900 -1.073 0.000 1.435 237 G CA -0.654 44.052 45.100 -0.658 0.000 0.826 237 G HN 0.464 nan 8.290 nan 0.000 0.491 238 F N -0.258 119.516 119.950 -0.292 0.000 2.601 238 F HA 0.696 5.223 4.527 0.000 0.000 0.309 238 F C 0.261 175.971 175.800 -0.151 0.000 1.089 238 F CA -0.816 57.048 58.000 -0.225 0.000 0.940 238 F CB 2.881 41.775 39.000 -0.177 0.000 1.273 238 F HN 0.370 nan 8.300 nan 0.000 0.450 239 S N 2.303 118.048 115.700 0.076 0.000 2.473 239 S HA 0.548 5.018 4.470 0.000 0.000 0.307 239 S C -1.057 173.560 174.600 0.029 0.000 1.094 239 S CA -0.627 57.609 58.200 0.059 0.000 1.070 239 S CB 1.469 64.731 63.200 0.104 0.000 1.019 239 S HN 0.602 nan 8.310 nan 0.000 0.480 240 L N 5.034 126.280 121.223 0.038 0.000 2.255 240 L HA 0.465 4.805 4.340 0.000 0.000 0.289 240 L C -0.880 175.997 176.870 0.012 0.000 1.046 240 L CA -0.791 54.054 54.840 0.009 0.000 0.816 240 L CB 0.233 42.308 42.059 0.026 0.000 1.197 240 L HN 0.535 nan 8.230 nan 0.000 0.427 241 I N 5.282 125.834 120.570 -0.030 0.000 2.372 241 I HA 0.000 4.170 4.170 0.000 0.000 0.298 241 I C 1.591 177.724 176.117 0.027 0.000 1.137 241 I CA 0.258 61.558 61.300 -0.001 0.000 1.314 241 I CB 0.221 38.198 38.000 -0.038 0.000 1.444 241 I HN 0.652 nan 8.210 nan 0.000 0.541 242 T N 2.186 116.770 114.554 0.049 0.000 3.081 242 T HA 0.106 4.456 4.350 0.000 0.000 0.250 242 T C 0.443 175.184 174.700 0.069 0.000 1.100 242 T CA -0.134 62.002 62.100 0.058 0.000 1.038 242 T CB -0.319 68.593 68.868 0.073 0.000 0.962 242 T HN 0.681 nan 8.240 nan 0.000 0.516 243 N N -0.665 118.079 118.700 0.073 0.000 2.935 243 N HA 0.332 5.072 4.740 0.000 0.000 0.248 243 N C -2.091 173.461 175.510 0.069 0.000 1.276 243 N CA -1.215 51.882 53.050 0.078 0.000 0.906 243 N CB 1.228 39.785 38.487 0.117 0.000 1.564 243 N HN -0.020 nan 8.380 nan 0.000 0.500 244 K N 1.239 121.676 120.400 0.061 0.000 2.263 244 K HA 0.417 4.737 4.320 0.000 0.000 0.272 244 K C 0.012 176.629 176.600 0.029 0.000 1.033 244 K CA -1.035 55.281 56.287 0.047 0.000 0.884 244 K CB 1.660 34.185 32.500 0.043 0.000 1.107 244 K HN 0.528 nan 8.250 nan 0.000 0.460 245 V N 1.099 121.017 119.914 0.005 0.000 3.032 245 V HA 0.077 4.197 4.120 0.000 0.000 0.307 245 V C 0.431 176.514 176.094 -0.017 0.000 1.097 245 V CA -0.469 61.826 62.300 -0.008 0.000 1.191 245 V CB 0.145 31.937 31.823 -0.051 0.000 0.964 245 V HN 0.498 nan 8.190 nan 0.000 0.494 246 I N 5.481 126.041 120.570 -0.017 0.000 2.421 246 I HA 0.158 4.328 4.170 0.000 0.000 0.291 246 I C 0.871 176.931 176.117 -0.095 0.000 1.089 246 I CA 0.088 61.361 61.300 -0.046 0.000 1.354 246 I CB 0.798 38.775 38.000 -0.039 0.000 1.413 246 I HN 0.756 nan 8.210 nan 0.000 0.513 247 M N 4.135 123.674 119.600 -0.102 0.000 2.428 247 M HA 0.082 4.562 4.480 0.000 0.000 0.239 247 M C -0.190 175.997 176.300 -0.187 0.000 1.121 247 M CA 0.372 55.595 55.300 -0.128 0.000 1.019 247 M CB -0.680 31.866 32.600 -0.091 0.000 1.485 247 M HN 0.628 nan 8.290 nan 0.000 0.484 248 D N -2.827 117.440 120.400 -0.220 0.000 2.599 248 D HA 0.153 4.793 4.640 0.000 0.000 0.252 248 D C -0.131 175.988 176.300 -0.301 0.000 1.232 248 D CA -0.615 53.217 54.000 -0.280 0.000 0.819 248 D CB 0.134 40.875 40.800 -0.098 0.000 1.401 248 D HN -0.060 nan 8.370 nan 0.000 0.429 249 Y N -0.230 120.072 120.300 0.003 0.000 2.516 249 Y HA 0.145 4.695 4.550 0.000 0.000 0.291 249 Y C 0.795 176.697 175.900 0.003 0.000 1.131 249 Y CA 0.128 58.230 58.100 0.004 0.000 1.281 249 Y CB -0.129 38.333 38.460 0.003 0.000 1.013 249 Y HN 0.267 nan 8.280 nan 0.000 0.554 263 A N 0.834 123.661 122.820 0.011 0.000 1.929 263 A HA 0.208 4.528 4.320 0.000 0.000 0.216 263 A C 2.205 179.797 177.584 0.013 0.000 1.176 263 A CA 1.869 53.912 52.037 0.011 0.000 0.628 263 A CB -1.105 17.902 19.000 0.012 0.000 0.816 263 A HN 0.334 nan 8.150 nan 0.000 0.444 264 G N -0.179 108.631 108.800 0.017 0.000 2.432 264 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 264 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 264 G C 1.539 176.451 174.900 0.019 0.000 1.135 264 G CA 0.929 46.041 45.100 0.020 0.000 0.767 264 G HN 0.387 nan 8.290 nan 0.000 0.550 265 K N 0.431 120.840 120.400 0.016 0.000 2.148 265 K HA -0.033 4.287 4.320 0.000 0.000 0.204 265 K C 2.527 179.133 176.600 0.009 0.000 1.050 265 K CA 0.888 57.183 56.287 0.015 0.000 0.942 265 K CB -0.229 32.279 32.500 0.013 0.000 0.724 265 K HN 0.474 nan 8.250 nan 0.000 0.446 266 Q N -0.236 119.567 119.800 0.006 0.000 2.212 266 Q HA 0.077 4.417 4.340 0.000 0.000 0.199 266 Q C 2.071 178.071 176.000 -0.000 0.000 0.950 266 Q CA 0.851 56.654 55.803 -0.000 0.000 0.863 266 Q CB -0.003 28.733 28.738 -0.003 0.000 0.944 266 Q HN 0.264 nan 8.270 nan 0.000 0.465 267 A N 1.340 124.164 122.820 0.006 0.000 1.898 267 A HA -0.065 4.255 4.320 0.000 0.000 0.216 267 A C 2.298 179.888 177.584 0.009 0.000 1.181 267 A CA 1.480 53.523 52.037 0.008 0.000 0.620 267 A CB -0.670 18.338 19.000 0.012 0.000 0.819 267 A HN 0.361 nan 8.150 nan 0.000 0.442 268 A N -0.959 121.868 122.820 0.013 0.000 1.877 268 A HA -0.180 4.140 4.320 0.000 0.000 0.216 268 A C 2.097 179.687 177.584 0.010 0.000 1.186 268 A CA 1.597 53.643 52.037 0.015 0.000 0.620 268 A CB -0.512 18.501 19.000 0.022 0.000 0.822 268 A HN 0.492 nan 8.150 nan 0.000 0.443 269 Q N -0.244 119.559 119.800 0.006 0.000 2.181 269 Q HA -0.195 4.145 4.340 0.000 0.000 0.205 269 Q C 2.029 178.027 176.000 -0.003 0.000 0.980 269 Q CA 1.712 57.516 55.803 0.001 0.000 0.862 269 Q CB -0.348 28.387 28.738 -0.004 0.000 0.905 269 Q HN 0.788 nan 8.270 nan 0.000 0.429 270 K N 0.493 120.888 120.400 -0.008 0.000 2.002 270 K HA -0.158 4.162 4.320 0.000 0.000 0.209 270 K C 2.130 178.738 176.600 0.013 0.000 1.048 270 K CA 0.807 57.082 56.287 -0.022 0.000 0.930 270 K CB -0.124 32.359 32.500 -0.027 0.000 0.714 270 K HN 0.091 nan 8.250 nan 0.000 0.438 271 L N 2.154 123.389 121.223 0.019 0.000 2.012 271 L HA -0.172 4.168 4.340 0.000 0.000 0.210 271 L C 1.848 178.734 176.870 0.027 0.000 1.073 271 L CA 1.835 56.688 54.840 0.022 0.000 0.748 271 L CB -0.473 41.578 42.059 -0.014 0.000 0.891 271 L HN 0.235 nan 8.230 nan 0.000 0.431 272 E N -1.062 119.147 120.200 0.015 0.000 2.058 272 E HA -0.305 4.045 4.350 0.000 0.000 0.194 272 E C 2.209 178.821 176.600 0.019 0.000 0.997 272 E CA 1.484 57.890 56.400 0.010 0.000 0.801 272 E CB -0.114 29.590 29.700 0.008 0.000 0.746 272 E HN 0.475 nan 8.360 nan 0.000 0.450 273 Q N -0.252 119.565 119.800 0.030 0.000 2.084 273 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 273 Q C 1.752 177.804 176.000 0.085 0.000 0.978 273 Q CA 1.085 56.909 55.803 0.034 0.000 0.844 273 Q CB -0.326 28.418 28.738 0.011 0.000 0.898 273 Q HN 0.248 nan 8.270 nan 0.000 0.426 274 F N -0.327 119.571 119.950 -0.087 0.000 2.102 274 F HA -0.178 4.349 4.527 0.000 0.000 0.298 274 F C 1.928 177.689 175.800 -0.065 0.000 1.105 274 F CA 0.968 58.918 58.000 -0.084 0.000 1.239 274 F CB -0.602 38.334 39.000 -0.107 0.000 0.991 274 F HN -0.119 nan 8.300 nan 0.000 0.474 275 V N -0.769 119.076 119.914 -0.115 0.000 2.332 275 V HA -0.305 3.815 4.120 0.000 0.000 0.248 275 V C 2.705 178.760 176.094 -0.066 0.000 1.055 275 V CA 2.032 64.249 62.300 -0.138 0.000 1.038 275 V CB -1.090 30.701 31.823 -0.054 0.000 0.651 275 V HN 0.492 nan 8.190 nan 0.000 0.450 276 S N -0.569 115.111 115.700 -0.033 0.000 2.368 276 S HA -0.154 4.316 4.470 0.000 0.000 0.225 276 S C 2.013 176.599 174.600 -0.024 0.000 1.030 276 S CA 1.385 59.575 58.200 -0.018 0.000 0.999 276 S CB -0.297 62.900 63.200 -0.005 0.000 0.844 276 S HN 0.402 nan 8.310 nan 0.000 0.459 277 L N 1.571 122.775 121.223 -0.031 0.000 2.017 277 L HA 0.013 4.353 4.340 0.000 0.000 0.208 277 L C 2.044 178.882 176.870 -0.053 0.000 1.073 277 L CA 1.617 56.443 54.840 -0.025 0.000 0.745 277 L CB -1.303 40.766 42.059 0.017 0.000 0.894 277 L HN 0.363 nan 8.230 nan 0.000 0.432 278 L N -0.569 120.583 121.223 -0.118 0.000 2.349 278 L HA -0.224 4.116 4.340 0.000 0.000 0.220 278 L C 2.556 179.404 176.870 -0.036 0.000 1.130 278 L CA 0.985 55.774 54.840 -0.085 0.000 0.791 278 L CB -0.993 41.048 42.059 -0.029 0.000 0.918 278 L HN 0.341 nan 8.230 nan 0.000 0.444 279 M N -0.465 119.121 119.600 -0.022 0.000 2.149 279 M HA -0.153 4.327 4.480 0.000 0.000 0.261 279 M C 2.322 178.607 176.300 -0.025 0.000 1.064 279 M CA 1.696 56.987 55.300 -0.015 0.000 1.102 279 M CB -1.185 31.409 32.600 -0.010 0.000 1.369 279 M HN 0.266 nan 8.290 nan 0.000 0.408 280 A N -1.102 121.704 122.820 -0.024 0.000 2.168 280 A HA -0.006 4.314 4.320 0.000 0.000 0.215 280 A C 2.290 179.855 177.584 -0.031 0.000 1.152 280 A CA 1.373 53.397 52.037 -0.022 0.000 0.716 280 A CB -0.452 18.540 19.000 -0.013 0.000 0.794 280 A HN 0.471 nan 8.150 nan 0.000 0.465 281 S N -0.545 115.125 115.700 -0.049 0.000 2.524 281 S HA 0.261 4.731 4.470 0.000 0.000 0.216 281 S C 0.582 175.124 174.600 -0.097 0.000 0.987 281 S CA -0.352 57.806 58.200 -0.070 0.000 0.909 281 S CB -0.154 62.993 63.200 -0.089 0.000 0.781 281 S HN 0.508 nan 8.310 nan 0.000 0.521 282 I N 4.728 125.243 120.570 -0.091 0.000 2.598 282 I HA 0.088 4.258 4.170 0.000 0.000 0.284 282 I C -1.829 174.250 176.117 -0.065 0.000 1.140 282 I CA -1.780 59.464 61.300 -0.093 0.000 1.420 282 I CB 0.390 38.352 38.000 -0.064 0.000 1.387 282 I HN 0.061 nan 8.210 nan 0.000 0.553 283 P HA 0.125 nan 4.420 nan 0.000 0.270 283 P C 0.010 177.291 177.300 -0.032 0.000 1.227 283 P CA 0.034 63.106 63.100 -0.046 0.000 0.788 283 P CB 0.818 32.489 31.700 -0.048 0.000 0.926 284 V N 0.000 119.900 119.914 -0.023 0.000 2.409 284 V HA 0.000 4.120 4.120 0.000 0.000 0.244 284 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 284 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556