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 1a5b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAN GPTIQNANLR AFAAGVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLXXXX XXXXXXXXXX XXXXXLIEKL DATA SEQUENCE KEYHAAPALQ GFGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPKQ DATA SEQUENCE MLAELRSFVS AMKAASRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.442 176.300 0.236 0.000 1.140 1 M CA 0.000 55.448 55.300 0.247 0.000 0.988 1 M CB 0.000 32.694 32.600 0.157 0.000 1.302 2 E N 1.856 122.142 120.200 0.143 0.000 2.095 2 E HA -0.196 4.154 4.350 -0.001 0.000 0.212 2 E C 1.772 178.415 176.600 0.072 0.000 1.044 2 E CA 2.858 59.316 56.400 0.098 0.000 0.857 2 E CB -0.156 29.581 29.700 0.061 0.000 0.764 2 E HN 0.382 nan 8.360 nan 0.000 0.462 3 R N -1.264 119.238 120.500 0.003 0.000 2.139 3 R HA -0.193 4.146 4.340 -0.001 0.000 0.243 3 R C 2.408 178.614 176.300 -0.157 0.000 1.145 3 R CA 1.564 57.598 56.100 -0.110 0.000 0.976 3 R CB -0.516 29.656 30.300 -0.213 0.000 0.866 3 R HN 0.353 nan 8.270 nan 0.000 0.449 4 Y N 1.175 121.485 120.300 0.017 0.000 2.200 4 Y HA -0.152 4.397 4.550 -0.001 0.000 0.290 4 Y C 2.273 178.210 175.900 0.062 0.000 1.137 4 Y CA 1.289 59.383 58.100 -0.009 0.000 1.163 4 Y CB -0.244 38.317 38.460 0.168 0.000 0.988 4 Y HN 0.106 nan 8.280 nan 0.000 0.518 5 E N 0.054 120.426 120.200 0.287 0.000 2.038 5 E HA -0.245 4.104 4.350 -0.001 0.000 0.195 5 E C 1.798 178.491 176.600 0.155 0.000 1.000 5 E CA 1.636 58.180 56.400 0.239 0.000 0.803 5 E CB -0.354 29.449 29.700 0.172 0.000 0.750 5 E HN 0.502 nan 8.360 nan 0.000 0.448 6 N N 0.698 119.445 118.700 0.078 0.000 2.069 6 N HA -0.179 4.561 4.740 -0.001 0.000 0.191 6 N C 1.717 177.230 175.510 0.005 0.000 1.031 6 N CA 0.824 53.894 53.050 0.033 0.000 0.852 6 N CB -0.246 38.241 38.487 0.001 0.000 1.018 6 N HN 0.055 nan 8.380 nan 0.000 0.423 7 L N -0.359 120.823 121.223 -0.069 0.000 2.005 7 L HA -0.008 4.332 4.340 -0.001 0.000 0.207 7 L C 1.535 178.359 176.870 -0.076 0.000 1.072 7 L CA 1.608 56.357 54.840 -0.152 0.000 0.744 7 L CB -0.697 41.155 42.059 -0.345 0.000 0.895 7 L HN 0.020 nan 8.230 nan 0.000 0.433 8 F N 0.166 120.165 119.950 0.082 0.000 2.216 8 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 8 F C 2.492 178.323 175.800 0.052 0.000 1.085 8 F CA 0.940 58.984 58.000 0.074 0.000 1.326 8 F CB -1.438 37.622 39.000 0.100 0.000 1.027 8 F HN 0.233 nan 8.300 nan 0.000 0.497 9 A N -0.390 122.560 122.820 0.217 0.000 1.873 9 A HA -0.199 4.121 4.320 -0.001 0.000 0.215 9 A C 2.195 179.835 177.584 0.094 0.000 1.186 9 A CA 1.447 53.564 52.037 0.133 0.000 0.616 9 A CB -0.744 18.315 19.000 0.099 0.000 0.823 9 A HN 0.403 nan 8.150 nan 0.000 0.442 10 Q N -0.343 119.499 119.800 0.070 0.000 2.050 10 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 10 Q C 2.126 178.158 176.000 0.054 0.000 0.980 10 Q CA 1.492 57.322 55.803 0.044 0.000 0.840 10 Q CB -0.377 28.372 28.738 0.018 0.000 0.898 10 Q HN 0.674 nan 8.270 nan 0.000 0.424 11 L N 0.713 121.981 121.223 0.075 0.000 2.079 11 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 11 L C 2.233 179.157 176.870 0.090 0.000 1.081 11 L CA 1.187 56.079 54.840 0.088 0.000 0.752 11 L CB -0.563 41.580 42.059 0.140 0.000 0.896 11 L HN 0.317 nan 8.230 nan 0.000 0.433 12 N N 0.264 119.027 118.700 0.105 0.000 2.084 12 N HA -0.215 4.525 4.740 -0.001 0.000 0.190 12 N C 1.461 177.002 175.510 0.051 0.000 1.030 12 N CA 1.627 54.724 53.050 0.078 0.000 0.849 12 N CB -0.011 38.525 38.487 0.081 0.000 1.012 12 N HN 0.200 nan 8.380 nan 0.000 0.423 13 D N -0.304 120.124 120.400 0.047 0.000 2.218 13 D HA -0.094 4.546 4.640 -0.001 0.000 0.204 13 D C 1.253 177.569 176.300 0.027 0.000 0.976 13 D CA 0.849 54.869 54.000 0.033 0.000 0.853 13 D CB -0.101 40.716 40.800 0.029 0.000 0.939 13 D HN 0.422 nan 8.370 nan 0.000 0.481 14 R N 0.007 120.526 120.500 0.031 0.000 2.334 14 R HA 0.258 4.597 4.340 -0.001 0.000 0.216 14 R C 0.198 176.513 176.300 0.025 0.000 0.905 14 R CA -0.229 55.886 56.100 0.025 0.000 1.064 14 R CB 0.338 30.652 30.300 0.024 0.000 1.046 14 R HN -0.007 nan 8.270 nan 0.000 0.508 15 R N 0.926 121.443 120.500 0.030 0.000 3.627 15 R HA -0.226 4.114 4.340 -0.001 0.000 0.281 15 R C -0.451 175.866 176.300 0.029 0.000 1.140 15 R CA 0.935 57.051 56.100 0.027 0.000 0.761 15 R CB -1.796 28.514 30.300 0.017 0.000 1.181 15 R HN 0.412 nan 8.270 nan 0.000 0.472 16 E N -0.020 120.205 120.200 0.041 0.000 2.207 16 E HA 0.532 4.881 4.350 -0.001 0.000 0.270 16 E C 0.297 176.938 176.600 0.069 0.000 0.927 16 E CA -0.336 56.090 56.400 0.043 0.000 0.799 16 E CB 1.436 31.158 29.700 0.037 0.000 1.172 16 E HN 0.277 nan 8.360 nan 0.000 0.404 17 G N 1.097 109.937 108.800 0.066 0.000 2.437 17 G HA2 0.565 4.524 3.960 -0.001 0.000 0.319 17 G HA3 0.565 4.524 3.960 -0.001 0.000 0.319 17 G C -0.937 174.034 174.900 0.120 0.000 1.158 17 G CA -0.387 44.770 45.100 0.096 0.000 0.899 17 G HN 0.558 nan 8.290 nan 0.000 0.502 18 A N 0.164 123.084 122.820 0.167 0.000 2.309 18 A HA 0.652 4.971 4.320 -0.001 0.000 0.298 18 A C -1.269 176.410 177.584 0.158 0.000 1.165 18 A CA -0.486 51.636 52.037 0.142 0.000 0.821 18 A CB 0.730 19.831 19.000 0.169 0.000 1.102 18 A HN 0.787 nan 8.150 nan 0.000 0.500 19 F N 3.401 123.331 119.950 -0.033 0.000 2.427 19 F HA 0.569 5.095 4.527 -0.001 0.000 0.348 19 F C -0.950 174.819 175.800 -0.052 0.000 1.125 19 F CA -1.077 56.894 58.000 -0.047 0.000 0.989 19 F CB 1.709 40.670 39.000 -0.066 0.000 1.165 19 F HN 0.260 nan 8.300 nan 0.000 0.442 20 V N 8.714 128.207 119.914 -0.700 0.000 2.350 20 V HA 0.438 4.558 4.120 -0.001 0.000 0.285 20 V C -2.259 173.419 176.094 -0.695 0.000 1.014 20 V CA -1.578 60.373 62.300 -0.582 0.000 0.831 20 V CB 1.411 33.038 31.823 -0.326 0.000 1.000 20 V HN 0.599 nan 8.190 nan 0.000 0.433 21 P HA 0.375 nan 4.420 nan 0.000 0.286 21 P C -1.098 176.164 177.300 -0.063 0.000 1.261 21 P CA -0.472 62.435 63.100 -0.322 0.000 0.821 21 P CB 1.600 33.177 31.700 -0.205 0.000 1.013 22 F N 3.678 123.591 119.950 -0.062 0.000 2.450 22 F HA 0.626 5.153 4.527 -0.001 0.000 0.332 22 F C -1.187 174.613 175.800 -0.001 0.000 1.093 22 F CA -0.610 57.384 58.000 -0.010 0.000 1.003 22 F CB 1.428 40.452 39.000 0.039 0.000 1.151 22 F HN 0.163 nan 8.300 nan 0.000 0.474 23 V N 3.881 123.016 119.914 -1.299 0.000 3.120 23 V HA 0.443 4.563 4.120 -0.001 0.000 0.303 23 V C -0.971 174.472 176.094 -1.085 0.000 1.238 23 V CA -0.486 61.263 62.300 -0.917 0.000 1.008 23 V CB 2.718 34.302 31.823 -0.399 0.000 1.064 23 V HN 0.878 nan 8.190 nan 0.000 0.434 24 T N 6.042 120.258 114.554 -0.563 0.000 2.771 24 T HA 0.440 4.790 4.350 -0.001 0.000 0.291 24 T C -0.379 174.189 174.700 -0.221 0.000 0.954 24 T CA -0.295 61.625 62.100 -0.300 0.000 1.045 24 T CB 0.753 69.565 68.868 -0.094 0.000 0.917 24 T HN 0.372 nan 8.240 nan 0.000 0.484 25 L N 3.439 124.553 121.223 -0.182 0.000 2.513 25 L HA 0.307 4.647 4.340 -0.001 0.000 0.272 25 L C 1.604 178.400 176.870 -0.123 0.000 1.187 25 L CA 1.141 55.893 54.840 -0.146 0.000 0.895 25 L CB -0.462 41.518 42.059 -0.132 0.000 1.147 25 L HN 1.077 nan 8.230 nan 0.000 0.483 26 G N 2.714 111.453 108.800 -0.100 0.000 2.176 26 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.253 26 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.253 26 G C 0.151 175.005 174.900 -0.076 0.000 0.979 26 G CA 0.269 45.322 45.100 -0.079 0.000 0.641 26 G HN 0.656 nan 8.290 nan 0.000 0.530 27 D N 0.464 120.812 120.400 -0.087 0.000 2.232 27 D HA 0.542 5.181 4.640 -0.001 0.000 0.242 27 D C -0.545 175.721 176.300 -0.057 0.000 1.093 27 D CA -2.052 51.906 54.000 -0.070 0.000 0.845 27 D CB 1.629 42.383 40.800 -0.078 0.000 1.124 27 D HN 0.081 nan 8.370 nan 0.000 0.467 28 P HA 0.222 nan 4.420 nan 0.000 0.249 28 P C 0.103 177.390 177.300 -0.021 0.000 1.229 28 P CA -0.019 63.066 63.100 -0.026 0.000 0.788 28 P CB 0.636 32.325 31.700 -0.018 0.000 1.072 29 G N -0.828 107.956 108.800 -0.026 0.000 2.632 29 G HA2 0.336 4.296 3.960 -0.001 0.000 0.292 29 G HA3 0.336 4.296 3.960 -0.001 0.000 0.292 29 G C 0.346 175.231 174.900 -0.025 0.000 1.465 29 G CA -0.624 44.465 45.100 -0.019 0.000 0.824 29 G HN -0.144 nan 8.290 nan 0.000 0.509 30 I N 0.181 120.740 120.570 -0.019 0.000 2.091 30 I HA -0.219 3.950 4.170 -0.001 0.000 0.239 30 I C 2.702 178.808 176.117 -0.018 0.000 1.061 30 I CA 1.865 63.153 61.300 -0.020 0.000 1.317 30 I CB -0.126 37.869 38.000 -0.009 0.000 1.031 30 I HN 0.669 nan 8.210 nan 0.000 0.401 31 E N 0.614 120.808 120.200 -0.011 0.000 2.058 31 E HA -0.280 4.069 4.350 -0.001 0.000 0.194 31 E C 2.113 178.706 176.600 -0.012 0.000 0.997 31 E CA 1.238 57.633 56.400 -0.008 0.000 0.801 31 E CB -0.283 29.414 29.700 -0.004 0.000 0.746 31 E HN 0.455 nan 8.360 nan 0.000 0.450 32 Q N 0.153 119.945 119.800 -0.014 0.000 2.170 32 Q HA -0.076 4.263 4.340 -0.001 0.000 0.203 32 Q C 2.224 178.209 176.000 -0.026 0.000 0.976 32 Q CA 1.449 57.242 55.803 -0.017 0.000 0.858 32 Q CB -0.366 28.362 28.738 -0.017 0.000 0.907 32 Q HN 0.193 nan 8.270 nan 0.000 0.433 33 S N -0.438 115.241 115.700 -0.034 0.000 2.371 33 S HA -0.056 4.413 4.470 -0.001 0.000 0.224 33 S C 1.605 176.178 174.600 -0.045 0.000 1.029 33 S CA 0.507 58.677 58.200 -0.051 0.000 0.978 33 S CB -0.067 63.095 63.200 -0.064 0.000 0.833 33 S HN 0.219 nan 8.310 nan 0.000 0.466 34 L N 1.762 122.967 121.223 -0.030 0.000 2.079 34 L HA -0.024 4.316 4.340 -0.001 0.000 0.210 34 L C 2.313 179.179 176.870 -0.007 0.000 1.081 34 L CA 1.779 56.609 54.840 -0.016 0.000 0.752 34 L CB -1.339 40.717 42.059 -0.005 0.000 0.896 34 L HN 0.363 nan 8.230 nan 0.000 0.433 35 K N -0.234 120.162 120.400 -0.008 0.000 2.026 35 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 35 K C 2.123 178.718 176.600 -0.008 0.000 1.048 35 K CA 1.121 57.407 56.287 -0.002 0.000 0.929 35 K CB -0.192 32.306 32.500 -0.003 0.000 0.713 35 K HN 0.182 nan 8.250 nan 0.000 0.439 36 I N 1.229 121.787 120.570 -0.020 0.000 2.151 36 I HA -0.332 3.838 4.170 -0.001 0.000 0.243 36 I C 2.270 178.366 176.117 -0.036 0.000 1.080 36 I CA 1.439 62.723 61.300 -0.027 0.000 1.339 36 I CB -0.333 37.641 38.000 -0.042 0.000 1.039 36 I HN 0.157 nan 8.210 nan 0.000 0.409 37 I N 0.390 120.928 120.570 -0.053 0.000 2.226 37 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 37 I C 2.069 178.136 176.117 -0.082 0.000 1.100 37 I CA 1.379 62.632 61.300 -0.079 0.000 1.374 37 I CB -0.551 37.397 38.000 -0.086 0.000 1.057 37 I HN 0.254 nan 8.210 nan 0.000 0.413 38 D N 0.437 120.820 120.400 -0.029 0.000 2.144 38 D HA -0.132 4.507 4.640 -0.001 0.000 0.199 38 D C 2.211 178.507 176.300 -0.006 0.000 0.984 38 D CA 1.468 55.472 54.000 0.007 0.000 0.834 38 D CB -0.262 40.586 40.800 0.081 0.000 0.955 38 D HN 0.274 nan 8.370 nan 0.000 0.465 39 T N 1.096 115.648 114.554 -0.003 0.000 2.777 39 T HA -0.046 4.304 4.350 -0.001 0.000 0.266 39 T C 2.232 176.935 174.700 0.005 0.000 1.040 39 T CA 0.491 62.596 62.100 0.008 0.000 1.141 39 T CB -0.154 68.722 68.868 0.014 0.000 0.868 39 T HN 0.123 nan 8.240 nan 0.000 0.444 40 L N 0.278 121.495 121.223 -0.010 0.000 2.017 40 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 40 L C 2.492 179.344 176.870 -0.029 0.000 1.073 40 L CA 1.288 56.129 54.840 0.000 0.000 0.745 40 L CB -0.636 41.406 42.059 -0.028 0.000 0.894 40 L HN 0.248 nan 8.230 nan 0.000 0.432 41 I N 0.377 120.887 120.570 -0.099 0.000 2.127 41 I HA -0.321 3.849 4.170 -0.001 0.000 0.241 41 I C 1.437 177.515 176.117 -0.066 0.000 1.075 41 I CA 1.779 62.989 61.300 -0.150 0.000 1.334 41 I CB -0.417 37.362 38.000 -0.368 0.000 1.040 41 I HN 0.280 nan 8.210 nan 0.000 0.405 42 D N 0.586 120.970 120.400 -0.027 0.000 2.363 42 D HA 0.047 4.687 4.640 -0.001 0.000 0.226 42 D C 1.623 177.930 176.300 0.012 0.000 1.020 42 D CA 0.571 54.578 54.000 0.011 0.000 0.892 42 D CB 0.173 40.996 40.800 0.038 0.000 0.900 42 D HN 0.326 nan 8.370 nan 0.000 0.531 43 A N -0.299 122.529 122.820 0.013 0.000 2.115 43 A HA 0.540 4.860 4.320 -0.001 0.000 0.211 43 A C 1.843 179.441 177.584 0.023 0.000 1.169 43 A CA 0.744 52.795 52.037 0.023 0.000 0.787 43 A CB 0.353 19.378 19.000 0.041 0.000 0.858 43 A HN 0.257 nan 8.150 nan 0.000 0.474 44 G N -2.225 106.591 108.800 0.028 0.000 2.559 44 G HA2 0.297 4.257 3.960 -0.001 0.000 0.202 44 G HA3 0.297 4.257 3.960 -0.001 0.000 0.202 44 G C 0.333 175.275 174.900 0.070 0.000 0.992 44 G CA 0.004 45.126 45.100 0.037 0.000 0.764 44 G HN 1.242 nan 8.290 nan 0.000 0.525 45 A N 0.761 123.616 122.820 0.058 0.000 2.546 45 A HA 0.479 4.798 4.320 -0.001 0.000 0.243 45 A C 1.137 178.691 177.584 -0.049 0.000 1.063 45 A CA 0.991 53.036 52.037 0.013 0.000 0.757 45 A CB 0.255 19.214 19.000 -0.069 0.000 0.991 45 A HN 0.194 nan 8.150 nan 0.000 0.503 46 D N 1.016 121.378 120.400 -0.063 0.000 2.249 46 D HA 0.280 4.920 4.640 -0.001 0.000 0.205 46 D C 0.828 177.029 176.300 -0.166 0.000 0.962 46 D CA 1.722 55.663 54.000 -0.099 0.000 0.860 46 D CB 0.312 41.066 40.800 -0.077 0.000 0.955 46 D HN 0.727 nan 8.370 nan 0.000 0.505 47 A N -0.275 122.436 122.820 -0.182 0.000 2.568 47 A HA 0.615 4.934 4.320 -0.001 0.000 0.291 47 A C -1.940 175.546 177.584 -0.163 0.000 1.159 47 A CA -0.463 51.463 52.037 -0.185 0.000 0.679 47 A CB 1.393 20.292 19.000 -0.169 0.000 1.285 47 A HN 0.012 nan 8.150 nan 0.000 0.428 48 L N 0.294 121.453 121.223 -0.108 0.000 2.422 48 L HA 0.620 4.960 4.340 -0.001 0.000 0.264 48 L C -0.444 176.436 176.870 0.017 0.000 0.984 48 L CA -0.087 54.702 54.840 -0.085 0.000 0.819 48 L CB 2.078 44.072 42.059 -0.108 0.000 1.330 48 L HN 0.843 nan 8.230 nan 0.000 0.410 49 E N 3.068 123.304 120.200 0.060 0.000 2.182 49 E HA 0.528 4.877 4.350 -0.001 0.000 0.258 49 E C -1.757 174.934 176.600 0.151 0.000 0.879 49 E CA -0.655 55.881 56.400 0.227 0.000 0.754 49 E CB 1.143 31.081 29.700 0.397 0.000 1.162 49 E HN 0.302 nan 8.360 nan 0.000 0.419 50 L N 3.030 124.303 121.223 0.083 0.000 2.329 50 L HA 0.610 4.949 4.340 -0.001 0.000 0.279 50 L C 0.500 177.418 176.870 0.080 0.000 1.014 50 L CA -0.609 54.182 54.840 -0.081 0.000 0.814 50 L CB 1.606 43.596 42.059 -0.114 0.000 1.257 50 L HN 0.592 nan 8.230 nan 0.000 0.424 51 G N 1.353 110.185 108.800 0.053 0.000 2.400 51 G HA2 0.619 4.579 3.960 -0.001 0.000 0.333 51 G HA3 0.619 4.579 3.960 -0.001 0.000 0.333 51 G C -0.780 174.159 174.900 0.064 0.000 1.143 51 G CA -0.530 44.705 45.100 0.226 0.000 0.914 51 G HN 0.522 nan 8.290 nan 0.000 0.480 52 V N 0.133 120.095 119.914 0.079 0.000 2.427 52 V HA 0.609 4.729 4.120 -0.001 0.000 0.286 52 V C -2.470 173.662 176.094 0.063 0.000 1.034 52 V CA -2.694 59.623 62.300 0.028 0.000 0.893 52 V CB 1.507 33.353 31.823 0.038 0.000 0.982 52 V HN 0.478 nan 8.190 nan 0.000 0.452 53 P HA 0.129 nan 4.420 nan 0.000 0.258 53 P C -1.043 176.297 177.300 0.068 0.000 1.187 53 P CA 0.532 63.442 63.100 -0.317 0.000 0.767 53 P CB -0.176 30.938 31.700 -0.976 0.000 0.770 54 F N 3.015 123.030 119.950 0.107 0.000 2.480 54 F HA 0.290 4.816 4.527 -0.001 0.000 0.329 54 F C 1.520 177.556 175.800 0.392 0.000 1.091 54 F CA -1.016 57.140 58.000 0.260 0.000 0.972 54 F CB 1.410 40.469 39.000 0.099 0.000 1.150 54 F HN 0.285 nan 8.300 nan 0.000 0.467 55 S N 1.308 116.779 115.700 -0.382 0.000 2.399 55 S HA -0.088 4.382 4.470 -0.001 0.000 0.231 55 S C 0.050 174.275 174.600 -0.625 0.000 1.022 55 S CA 1.293 59.178 58.200 -0.526 0.000 0.983 55 S CB -0.289 62.584 63.200 -0.546 0.000 0.803 55 S HN 0.650 nan 8.310 nan 0.000 0.480 56 D N 2.354 122.066 120.400 -1.146 0.000 2.443 56 D HA 0.302 4.941 4.640 -0.001 0.000 0.281 56 D C -3.053 172.967 176.300 -0.465 0.000 1.210 56 D CA -1.458 52.161 54.000 -0.634 0.000 0.875 56 D CB 1.462 41.974 40.800 -0.479 0.000 1.125 56 D HN 0.199 nan 8.370 nan 0.000 0.503 57 P HA 0.086 nan 4.420 nan 0.000 0.264 57 P C 1.184 178.339 177.300 -0.242 0.000 1.537 57 P CA 0.002 62.847 63.100 -0.424 0.000 1.189 57 P CB 0.392 32.018 31.700 -0.123 0.000 1.687 58 L N 2.435 123.510 121.223 -0.246 0.000 1.943 58 L HA -0.188 4.152 4.340 -0.001 0.000 0.215 58 L C 1.884 178.819 176.870 0.108 0.000 1.074 58 L CA 1.834 56.686 54.840 0.021 0.000 0.759 58 L CB -0.914 41.227 42.059 0.137 0.000 0.888 58 L HN 0.201 nan 8.230 nan 0.000 0.433 59 A N -0.018 122.958 122.820 0.261 0.000 2.604 59 A HA 0.145 4.465 4.320 -0.001 0.000 0.248 59 A C -0.165 177.502 177.584 0.138 0.000 1.466 59 A CA 0.155 52.294 52.037 0.170 0.000 1.222 59 A CB -1.206 17.866 19.000 0.119 0.000 0.945 59 A HN 0.515 nan 8.150 nan 0.000 0.600 60 N N -1.164 117.599 118.700 0.105 0.000 2.249 60 N HA 0.538 5.277 4.740 -0.001 0.000 0.296 60 N C 0.438 175.976 175.510 0.045 0.000 1.051 60 N CA -0.309 52.785 53.050 0.073 0.000 0.815 60 N CB 1.747 40.288 38.487 0.091 0.000 1.487 60 N HN 0.315 nan 8.380 nan 0.000 0.475 61 G N 1.121 109.945 108.800 0.040 0.000 2.543 61 G HA2 0.277 4.237 3.960 -0.001 0.000 0.267 61 G HA3 0.277 4.237 3.960 -0.001 0.000 0.267 61 G C -1.665 173.254 174.900 0.033 0.000 1.406 61 G CA -0.857 44.263 45.100 0.033 0.000 1.048 61 G HN 0.295 nan 8.290 nan 0.000 0.548 62 P HA -0.112 nan 4.420 nan 0.000 0.208 62 P C 2.167 179.486 177.300 0.032 0.000 1.189 62 P CA 2.672 65.787 63.100 0.025 0.000 0.931 62 P CB -0.249 31.462 31.700 0.020 0.000 0.783 63 T N 0.086 114.659 114.554 0.032 0.000 2.624 63 T HA -0.190 4.159 4.350 -0.001 0.000 0.268 63 T C 1.734 176.471 174.700 0.062 0.000 1.041 63 T CA 1.541 63.664 62.100 0.038 0.000 1.159 63 T CB -0.985 67.903 68.868 0.034 0.000 0.863 63 T HN -0.048 nan 8.240 nan 0.000 0.434 64 I N 1.490 122.108 120.570 0.081 0.000 2.252 64 I HA -0.109 4.060 4.170 -0.001 0.000 0.245 64 I C 2.623 178.802 176.117 0.103 0.000 1.102 64 I CA 1.282 62.657 61.300 0.125 0.000 1.385 64 I CB -1.444 36.628 38.000 0.120 0.000 1.064 64 I HN 0.378 nan 8.210 nan 0.000 0.414 65 Q N 0.539 120.382 119.800 0.072 0.000 2.124 65 Q HA -0.200 4.140 4.340 -0.001 0.000 0.202 65 Q C 1.946 177.981 176.000 0.059 0.000 0.977 65 Q CA 1.272 57.111 55.803 0.060 0.000 0.850 65 Q CB -0.170 28.590 28.738 0.038 0.000 0.901 65 Q HN 0.536 nan 8.270 nan 0.000 0.429 66 N N 0.608 119.338 118.700 0.049 0.000 2.244 66 N HA -0.103 4.637 4.740 -0.001 0.000 0.183 66 N C 1.587 177.120 175.510 0.040 0.000 1.016 66 N CA 1.189 54.264 53.050 0.041 0.000 0.866 66 N CB -0.314 38.190 38.487 0.030 0.000 0.980 66 N HN 0.224 nan 8.380 nan 0.000 0.430 67 A N 1.522 124.368 122.820 0.043 0.000 1.902 67 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 67 A C 2.058 179.640 177.584 -0.004 0.000 1.181 67 A CA 1.341 53.393 52.037 0.024 0.000 0.623 67 A CB -0.483 18.546 19.000 0.049 0.000 0.818 67 A HN 0.233 nan 8.150 nan 0.000 0.443 68 N N 0.202 118.906 118.700 0.007 0.000 2.120 68 N HA -0.104 4.636 4.740 -0.001 0.000 0.188 68 N C 1.725 177.237 175.510 0.004 0.000 1.024 68 N CA 1.401 54.406 53.050 -0.076 0.000 0.852 68 N CB -0.494 37.999 38.487 0.011 0.000 1.003 68 N HN 0.523 nan 8.380 nan 0.000 0.424 69 L N 1.035 122.328 121.223 0.118 0.000 2.012 69 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 69 L C 2.505 179.445 176.870 0.117 0.000 1.073 69 L CA 1.234 56.174 54.840 0.168 0.000 0.748 69 L CB -0.351 41.767 42.059 0.097 0.000 0.891 69 L HN 0.150 nan 8.230 nan 0.000 0.431 70 R N -0.082 120.447 120.500 0.049 0.000 2.081 70 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 70 R C 2.415 178.720 176.300 0.009 0.000 1.131 70 R CA 1.330 57.445 56.100 0.026 0.000 0.960 70 R CB -0.505 29.797 30.300 0.005 0.000 0.856 70 R HN 0.370 nan 8.270 nan 0.000 0.436 71 A N 0.868 123.656 122.820 -0.053 0.000 1.898 71 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 71 A C 1.858 179.407 177.584 -0.058 0.000 1.181 71 A CA 1.122 53.090 52.037 -0.115 0.000 0.620 71 A CB -0.514 18.337 19.000 -0.248 0.000 0.819 71 A HN 0.156 nan 8.150 nan 0.000 0.442 72 F N 0.242 120.200 119.950 0.013 0.000 2.186 72 F HA -0.041 4.486 4.527 -0.001 0.000 0.299 72 F C 2.768 178.571 175.800 0.005 0.000 1.090 72 F CA 0.482 58.488 58.000 0.009 0.000 1.307 72 F CB -0.797 38.202 39.000 -0.001 0.000 1.019 72 F HN 0.257 nan 8.300 nan 0.000 0.489 73 A N -0.312 122.624 122.820 0.194 0.000 2.019 73 A HA 0.015 4.335 4.320 -0.001 0.000 0.219 73 A C 2.248 179.879 177.584 0.078 0.000 1.164 73 A CA 1.527 53.627 52.037 0.106 0.000 0.644 73 A CB -1.073 17.969 19.000 0.071 0.000 0.805 73 A HN 0.252 nan 8.150 nan 0.000 0.449 74 A N -1.722 121.140 122.820 0.071 0.000 2.251 74 A HA 0.426 4.745 4.320 -0.001 0.000 0.209 74 A C 1.694 179.313 177.584 0.059 0.000 1.187 74 A CA 1.066 53.130 52.037 0.046 0.000 0.823 74 A CB -0.931 18.081 19.000 0.019 0.000 0.846 74 A HN 1.849 nan 8.150 nan 0.000 0.486 75 G N -0.784 108.077 108.800 0.101 0.000 2.176 75 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.252 75 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.252 75 G C 0.154 175.121 174.900 0.112 0.000 1.024 75 G CA 0.175 45.345 45.100 0.116 0.000 0.755 75 G HN 0.765 nan 8.290 nan 0.000 0.507 76 V N 1.732 121.700 119.914 0.089 0.000 2.529 76 V HA 0.497 4.616 4.120 -0.001 0.000 0.292 76 V C 1.191 177.341 176.094 0.094 0.000 1.028 76 V CA 0.808 63.133 62.300 0.040 0.000 1.074 76 V CB 0.793 32.583 31.823 -0.055 0.000 0.958 76 V HN 0.798 nan 8.190 nan 0.000 0.481 77 T N 3.000 117.613 114.554 0.098 0.000 2.942 77 T HA 0.485 4.835 4.350 -0.001 0.000 0.289 77 T C -2.077 172.701 174.700 0.130 0.000 1.044 77 T CA -2.190 59.996 62.100 0.143 0.000 1.023 77 T CB 2.109 71.057 68.868 0.133 0.000 1.123 77 T HN 0.311 nan 8.240 nan 0.000 0.512 78 P HA -0.013 nan 4.420 nan 0.000 0.218 78 P C 1.643 179.099 177.300 0.261 0.000 1.148 78 P CA 1.372 64.603 63.100 0.219 0.000 0.822 78 P CB -0.238 31.631 31.700 0.282 0.000 0.784 79 A N -0.216 122.728 122.820 0.206 0.000 1.902 79 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 79 A C 2.201 179.876 177.584 0.151 0.000 1.181 79 A CA 1.676 53.820 52.037 0.178 0.000 0.623 79 A CB -1.317 17.750 19.000 0.111 0.000 0.818 79 A HN 0.213 nan 8.150 nan 0.000 0.443 80 Q N -1.193 118.670 119.800 0.106 0.000 2.224 80 Q HA -0.133 4.206 4.340 -0.001 0.000 0.203 80 Q C 2.246 178.272 176.000 0.043 0.000 0.970 80 Q CA 1.340 57.183 55.803 0.066 0.000 0.865 80 Q CB -0.408 28.359 28.738 0.047 0.000 0.922 80 Q HN 0.776 nan 8.270 nan 0.000 0.445 81 C N -0.236 119.083 119.300 0.031 0.000 2.453 81 C HA -0.097 4.362 4.460 -0.001 0.000 0.277 81 C C 2.208 177.128 174.990 -0.117 0.000 1.262 81 C CA 0.363 59.340 59.018 -0.068 0.000 1.718 81 C CB -0.965 26.703 27.740 -0.120 0.000 2.031 81 C HN 0.441 nan 8.230 nan 0.000 0.480 82 F N 1.417 121.362 119.950 -0.009 0.000 2.365 82 F HA -0.094 4.433 4.527 -0.001 0.000 0.300 82 F C 2.334 178.116 175.800 -0.031 0.000 1.090 82 F CA 1.441 59.420 58.000 -0.036 0.000 1.408 82 F CB -0.530 38.435 39.000 -0.059 0.000 1.060 82 F HN 0.397 nan 8.300 nan 0.000 0.534 83 E N -0.523 119.756 120.200 0.132 0.000 2.107 83 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 83 E C 2.230 178.850 176.600 0.034 0.000 0.982 83 E CA 1.065 57.509 56.400 0.074 0.000 0.809 83 E CB -0.178 29.556 29.700 0.056 0.000 0.756 83 E HN 0.412 nan 8.360 nan 0.000 0.459 84 M N 0.531 120.135 119.600 0.007 0.000 2.099 84 M HA -0.149 4.331 4.480 -0.001 0.000 0.262 84 M C 2.294 178.581 176.300 -0.023 0.000 1.067 84 M CA 1.312 56.602 55.300 -0.017 0.000 1.124 84 M CB -0.221 32.353 32.600 -0.042 0.000 1.353 84 M HN 0.120 nan 8.290 nan 0.000 0.410 85 L N -0.234 120.960 121.223 -0.049 0.000 2.079 85 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 85 L C 2.790 179.661 176.870 0.002 0.000 1.081 85 L CA 1.215 56.024 54.840 -0.052 0.000 0.752 85 L CB -0.899 41.085 42.059 -0.125 0.000 0.896 85 L HN 0.318 nan 8.230 nan 0.000 0.433 86 A N 0.091 122.929 122.820 0.030 0.000 1.898 86 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 86 A C 2.237 179.832 177.584 0.019 0.000 1.181 86 A CA 1.245 53.302 52.037 0.034 0.000 0.620 86 A CB -0.605 18.420 19.000 0.042 0.000 0.819 86 A HN 0.345 nan 8.150 nan 0.000 0.442 87 L N -0.506 120.726 121.223 0.015 0.000 2.046 87 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 87 L C 2.485 179.367 176.870 0.021 0.000 1.077 87 L CA 1.309 56.155 54.840 0.009 0.000 0.747 87 L CB -0.635 41.429 42.059 0.007 0.000 0.896 87 L HN 0.377 nan 8.230 nan 0.000 0.432 88 I N -0.355 120.239 120.570 0.039 0.000 2.226 88 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 88 I C 2.801 178.995 176.117 0.129 0.000 1.100 88 I CA 0.988 62.351 61.300 0.105 0.000 1.374 88 I CB -0.322 37.709 38.000 0.051 0.000 1.057 88 I HN 0.213 nan 8.210 nan 0.000 0.413 89 R N 1.594 122.128 120.500 0.057 0.000 2.096 89 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 89 R C 1.925 178.234 176.300 0.015 0.000 1.127 89 R CA 1.560 57.685 56.100 0.041 0.000 0.968 89 R CB -0.490 29.823 30.300 0.022 0.000 0.861 89 R HN 0.384 nan 8.270 nan 0.000 0.440 90 E N -0.064 120.134 120.200 -0.003 0.000 2.204 90 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 90 E C 1.548 178.098 176.600 -0.083 0.000 0.989 90 E CA 1.142 57.523 56.400 -0.031 0.000 0.824 90 E CB 0.092 29.776 29.700 -0.026 0.000 0.756 90 E HN 0.393 nan 8.360 nan 0.000 0.477 91 K N -0.354 119.963 120.400 -0.138 0.000 2.284 91 K HA 0.051 4.370 4.320 -0.001 0.000 0.198 91 K C 0.340 176.590 176.600 -0.582 0.000 1.048 91 K CA 0.533 56.599 56.287 -0.369 0.000 0.987 91 K CB 0.417 32.629 32.500 -0.480 0.000 0.800 91 K HN 0.137 nan 8.250 nan 0.000 0.486 92 H N 0.808 119.860 119.070 -0.030 0.000 2.953 92 H HA 0.129 4.685 4.556 -0.001 0.000 0.290 92 H C -2.105 173.199 175.328 -0.041 0.000 1.113 92 H CA -1.770 54.256 56.048 -0.037 0.000 1.454 92 H CB 1.502 31.238 29.762 -0.044 0.000 1.525 92 H HN -0.009 nan 8.280 nan 0.000 0.505 93 P HA -0.130 nan 4.420 nan 0.000 0.219 93 P C 1.309 178.606 177.300 -0.004 0.000 1.150 93 P CA 1.255 64.358 63.100 0.006 0.000 0.814 93 P CB 0.335 32.030 31.700 -0.009 0.000 0.787 94 T N -3.673 110.877 114.554 -0.006 0.000 3.023 94 T HA 0.154 4.503 4.350 -0.001 0.000 0.249 94 T C 1.104 175.754 174.700 -0.084 0.000 1.050 94 T CA -0.342 61.734 62.100 -0.040 0.000 1.088 94 T CB -0.760 68.087 68.868 -0.035 0.000 0.946 94 T HN -0.008 nan 8.240 nan 0.000 0.480 95 I N 4.143 124.669 120.570 -0.073 0.000 2.742 95 I HA 0.183 4.353 4.170 -0.001 0.000 0.287 95 I C -2.521 173.481 176.117 -0.192 0.000 1.186 95 I CA -2.293 58.926 61.300 -0.136 0.000 1.417 95 I CB 0.880 38.802 38.000 -0.130 0.000 1.377 95 I HN 0.037 nan 8.210 nan 0.000 0.556 96 P HA 0.207 nan 4.420 nan 0.000 0.271 96 P C -0.954 176.181 177.300 -0.275 0.000 1.216 96 P CA 0.239 63.044 63.100 -0.492 0.000 0.771 96 P CB 0.474 31.541 31.700 -1.055 0.000 0.864 97 I N 2.620 123.098 120.570 -0.154 0.000 2.410 97 I HA 0.463 4.632 4.170 -0.001 0.000 0.286 97 I C 0.681 176.861 176.117 0.106 0.000 1.009 97 I CA -0.360 60.924 61.300 -0.026 0.000 1.111 97 I CB 1.969 39.948 38.000 -0.034 0.000 1.262 97 I HN 0.354 nan 8.210 nan 0.000 0.443 98 G N 6.838 115.750 108.800 0.188 0.000 2.420 98 G HA2 0.766 4.725 3.960 -0.001 0.000 0.331 98 G HA3 0.766 4.725 3.960 -0.001 0.000 0.331 98 G C -0.984 174.021 174.900 0.175 0.000 1.168 98 G CA -0.553 44.712 45.100 0.274 0.000 0.936 98 G HN 0.404 nan 8.290 nan 0.000 0.479 99 L N 1.836 123.148 121.223 0.149 0.000 2.329 99 L HA 0.449 4.788 4.340 -0.001 0.000 0.279 99 L C -0.561 176.370 176.870 0.102 0.000 1.014 99 L CA -1.035 53.869 54.840 0.106 0.000 0.814 99 L CB 2.118 44.225 42.059 0.079 0.000 1.257 99 L HN 0.200 nan 8.230 nan 0.000 0.424 100 L N 4.799 126.094 121.223 0.119 0.000 2.262 100 L HA 0.497 4.836 4.340 -0.001 0.000 0.288 100 L C -0.716 176.131 176.870 -0.039 0.000 1.035 100 L CA -0.015 54.836 54.840 0.019 0.000 0.820 100 L CB 1.227 43.334 42.059 0.081 0.000 1.204 100 L HN 0.632 nan 8.230 nan 0.000 0.424 101 M N 4.567 124.059 119.600 -0.179 0.000 2.724 101 M HA 0.406 4.885 4.480 -0.001 0.000 0.310 101 M C -1.232 174.774 176.300 -0.489 0.000 1.217 101 M CA -0.565 54.602 55.300 -0.220 0.000 0.894 101 M CB 1.967 34.439 32.600 -0.213 0.000 1.719 101 M HN 0.325 nan 8.290 nan 0.000 0.479 102 Y N -0.704 119.396 120.300 -0.333 0.000 2.393 102 Y HA 0.489 5.038 4.550 -0.001 0.000 0.341 102 Y C 1.198 176.808 175.900 -0.483 0.000 0.988 102 Y CA -0.233 57.603 58.100 -0.439 0.000 1.078 102 Y CB 1.792 39.852 38.460 -0.666 0.000 1.203 102 Y HN 0.888 nan 8.280 nan 0.000 0.453 103 A N 2.441 125.116 122.820 -0.242 0.000 1.954 103 A HA -0.360 3.959 4.320 -0.001 0.000 0.222 103 A C 1.985 179.543 177.584 -0.044 0.000 1.199 103 A CA 2.740 54.693 52.037 -0.140 0.000 0.657 103 A CB -0.665 18.264 19.000 -0.118 0.000 0.823 103 A HN 0.925 nan 8.150 nan 0.000 0.463 104 N N -0.325 118.288 118.700 -0.145 0.000 2.120 104 N HA -0.053 4.686 4.740 -0.001 0.000 0.188 104 N C 1.462 176.961 175.510 -0.017 0.000 1.024 104 N CA 1.464 54.509 53.050 -0.009 0.000 0.852 104 N CB -0.342 38.190 38.487 0.075 0.000 1.003 104 N HN 0.516 nan 8.380 nan 0.000 0.424 105 L N -0.697 120.397 121.223 -0.214 0.000 2.376 105 L HA -0.024 4.316 4.340 -0.001 0.000 0.219 105 L C 1.670 178.384 176.870 -0.259 0.000 1.133 105 L CA 0.266 55.035 54.840 -0.118 0.000 0.816 105 L CB -0.054 41.947 42.059 -0.096 0.000 0.933 105 L HN 0.090 nan 8.230 nan 0.000 0.449 106 V N -1.138 118.521 119.914 -0.425 0.000 2.500 106 V HA -0.174 3.946 4.120 -0.001 0.000 0.243 106 V C 1.997 178.018 176.094 -0.122 0.000 1.039 106 V CA 1.186 63.046 62.300 -0.732 0.000 1.053 106 V CB -0.279 31.212 31.823 -0.554 0.000 0.695 106 V HN 0.314 nan 8.190 nan 0.000 0.463 107 F N 1.718 121.619 119.950 -0.082 0.000 2.293 107 F HA -0.038 4.489 4.527 -0.001 0.000 0.297 107 F C 2.122 177.919 175.800 -0.005 0.000 1.089 107 F CA 1.361 59.350 58.000 -0.018 0.000 1.377 107 F CB -0.337 38.687 39.000 0.041 0.000 1.051 107 F HN 0.216 nan 8.300 nan 0.000 0.511 108 N N 1.137 119.876 118.700 0.064 0.000 2.096 108 N HA -0.342 4.397 4.740 -0.001 0.000 0.198 108 N C 0.392 175.830 175.510 -0.120 0.000 1.017 108 N CA 2.565 55.623 53.050 0.013 0.000 0.889 108 N CB -0.678 37.857 38.487 0.079 0.000 1.081 108 N HN 0.454 nan 8.380 nan 0.000 0.549 109 N N -0.412 118.241 118.700 -0.079 0.000 2.453 109 N HA 0.361 5.100 4.740 -0.001 0.000 0.270 109 N C -1.024 174.414 175.510 -0.121 0.000 1.195 109 N CA 0.210 53.204 53.050 -0.092 0.000 0.902 109 N CB 0.895 39.361 38.487 -0.035 0.000 1.186 109 N HN 0.490 nan 8.380 nan 0.000 0.510 110 G N 0.535 109.205 108.800 -0.218 0.000 3.355 110 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.686 110 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.686 110 G C 0.476 175.337 174.900 -0.066 0.000 1.097 110 G CA -0.872 44.117 45.100 -0.184 0.000 0.881 110 G HN 0.172 nan 8.290 nan 0.000 0.550 111 I N 1.127 121.660 120.570 -0.062 0.000 2.099 111 I HA -0.180 3.989 4.170 -0.001 0.000 0.239 111 I C 2.501 178.780 176.117 0.269 0.000 1.066 111 I CA 2.172 63.530 61.300 0.096 0.000 1.324 111 I CB -0.216 37.758 38.000 -0.042 0.000 1.037 111 I HN 0.769 nan 8.210 nan 0.000 0.401 112 D N 0.743 121.238 120.400 0.159 0.000 2.123 112 D HA -0.199 4.440 4.640 -0.001 0.000 0.196 112 D C 2.120 178.456 176.300 0.060 0.000 0.992 112 D CA 1.515 55.629 54.000 0.190 0.000 0.833 112 D CB 0.061 40.952 40.800 0.150 0.000 0.954 112 D HN 0.340 nan 8.370 nan 0.000 0.455 113 A N -0.683 122.147 122.820 0.016 0.000 1.972 113 A HA -0.098 4.222 4.320 -0.001 0.000 0.219 113 A C 2.039 179.554 177.584 -0.114 0.000 1.169 113 A CA 0.964 52.958 52.037 -0.071 0.000 0.635 113 A CB -1.006 17.959 19.000 -0.059 0.000 0.810 113 A HN 0.456 nan 8.150 nan 0.000 0.446 114 F N -0.670 119.184 119.950 -0.160 0.000 2.113 114 F HA -0.145 4.381 4.527 -0.001 0.000 0.297 114 F C 2.054 177.673 175.800 -0.302 0.000 1.103 114 F CA 1.665 59.521 58.000 -0.241 0.000 1.248 114 F CB -0.420 38.447 39.000 -0.223 0.000 0.999 114 F HN 0.288 nan 8.300 nan 0.000 0.475 115 Y N 0.241 120.509 120.300 -0.053 0.000 2.274 115 Y HA -0.128 4.422 4.550 -0.001 0.000 0.290 115 Y C 2.565 178.180 175.900 -0.474 0.000 1.145 115 Y CA 1.210 59.211 58.100 -0.166 0.000 1.203 115 Y CB -1.143 37.343 38.460 0.044 0.000 0.984 115 Y HN 0.180 nan 8.280 nan 0.000 0.533 116 A N 0.044 122.474 122.820 -0.651 0.000 1.898 116 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 116 A C 2.188 179.570 177.584 -0.336 0.000 1.181 116 A CA 1.802 53.469 52.037 -0.617 0.000 0.620 116 A CB -0.536 18.184 19.000 -0.467 0.000 0.819 116 A HN 0.316 nan 8.150 nan 0.000 0.442 117 R N -0.242 119.991 120.500 -0.444 0.000 2.096 117 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 117 R C 1.954 178.000 176.300 -0.425 0.000 1.127 117 R CA 2.015 57.783 56.100 -0.553 0.000 0.968 117 R CB -1.472 28.258 30.300 -0.951 0.000 0.861 117 R HN 0.545 nan 8.270 nan 0.000 0.440 118 C N 0.107 119.191 119.300 -0.360 0.000 2.436 118 C HA -0.050 4.410 4.460 -0.001 0.000 0.277 118 C C 2.486 177.484 174.990 0.014 0.000 1.241 118 C CA 1.125 60.114 59.018 -0.049 0.000 1.721 118 C CB -0.811 26.865 27.740 -0.107 0.000 2.043 118 C HN 0.662 nan 8.230 nan 0.000 0.472 119 E N 0.455 120.657 120.200 0.004 0.000 2.085 119 E HA -0.313 4.037 4.350 -0.001 0.000 0.194 119 E C 2.226 178.843 176.600 0.028 0.000 0.994 119 E CA 1.512 57.946 56.400 0.057 0.000 0.801 119 E CB -0.327 29.442 29.700 0.116 0.000 0.743 119 E HN 0.719 nan 8.360 nan 0.000 0.453 120 Q N 0.409 120.198 119.800 -0.018 0.000 2.096 120 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 120 Q C 2.175 178.176 176.000 0.003 0.000 0.982 120 Q CA 2.236 58.026 55.803 -0.022 0.000 0.850 120 Q CB -0.010 28.685 28.738 -0.073 0.000 0.901 120 Q HN 0.381 nan 8.270 nan 0.000 0.422 121 V N -3.784 116.148 119.914 0.030 0.000 3.306 121 V HA 0.334 4.453 4.120 -0.001 0.000 0.264 121 V C 1.160 177.285 176.094 0.051 0.000 1.149 121 V CA 0.851 63.192 62.300 0.068 0.000 1.143 121 V CB -0.057 31.870 31.823 0.173 0.000 0.767 121 V HN 0.465 nan 8.190 nan 0.000 0.476 122 G N -0.090 108.737 108.800 0.046 0.000 2.141 122 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.195 122 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.195 122 G C -0.101 174.821 174.900 0.036 0.000 1.012 122 G CA -0.071 45.050 45.100 0.036 0.000 0.696 122 G HN 0.644 nan 8.290 nan 0.000 0.508 123 V N 0.547 120.493 119.914 0.055 0.000 2.732 123 V HA 0.324 4.444 4.120 -0.001 0.000 0.297 123 V C 1.075 177.226 176.094 0.094 0.000 1.060 123 V CA 0.425 62.761 62.300 0.059 0.000 1.038 123 V CB 1.507 33.365 31.823 0.059 0.000 1.003 123 V HN 0.336 nan 8.190 nan 0.000 0.481 124 D N 1.041 121.512 120.400 0.118 0.000 2.379 124 D HA 0.108 4.748 4.640 -0.001 0.000 0.218 124 D C 0.586 177.082 176.300 0.327 0.000 1.006 124 D CA 0.735 54.848 54.000 0.188 0.000 0.893 124 D CB 0.961 41.800 40.800 0.065 0.000 1.019 124 D HN 0.663 nan 8.370 nan 0.000 0.503 125 S N -0.355 115.542 115.700 0.328 0.000 2.607 125 S HA 0.624 5.093 4.470 -0.001 0.000 0.273 125 S C -0.976 173.743 174.600 0.197 0.000 1.148 125 S CA -0.773 57.586 58.200 0.264 0.000 0.833 125 S CB 2.730 66.077 63.200 0.244 0.000 1.130 125 S HN -0.153 nan 8.310 nan 0.000 0.470 126 V N 1.815 121.817 119.914 0.146 0.000 2.668 126 V HA 0.585 4.704 4.120 -0.001 0.000 0.304 126 V C -1.484 174.595 176.094 -0.025 0.000 1.071 126 V CA -0.574 61.803 62.300 0.127 0.000 0.894 126 V CB 1.528 33.513 31.823 0.269 0.000 1.008 126 V HN 0.913 nan 8.190 nan 0.000 0.425 127 L N 7.051 128.222 121.223 -0.087 0.000 2.294 127 L HA 0.656 4.995 4.340 -0.001 0.000 0.283 127 L C -0.406 176.308 176.870 -0.259 0.000 1.015 127 L CA -0.162 54.544 54.840 -0.222 0.000 0.831 127 L CB 1.635 43.573 42.059 -0.203 0.000 1.217 127 L HN 0.439 nan 8.230 nan 0.000 0.420 128 V N 7.018 126.740 119.914 -0.320 0.000 2.322 128 V HA 0.335 4.455 4.120 -0.001 0.000 0.258 128 V C 1.621 177.449 176.094 -0.442 0.000 1.074 128 V CA 0.204 62.266 62.300 -0.397 0.000 0.909 128 V CB 0.015 31.567 31.823 -0.452 0.000 1.090 128 V HN 1.004 nan 8.190 nan 0.000 0.486 129 A N 4.335 126.816 122.820 -0.566 0.000 1.958 129 A HA -0.209 4.111 4.320 -0.001 0.000 0.221 129 A C 1.574 178.958 177.584 -0.334 0.000 1.178 129 A CA 2.190 53.910 52.037 -0.530 0.000 0.642 129 A CB -0.276 18.246 19.000 -0.797 0.000 0.816 129 A HN 0.910 nan 8.150 nan 0.000 0.453 130 D N -1.101 119.116 120.400 -0.305 0.000 2.491 130 D HA 0.272 4.912 4.640 -0.001 0.000 0.228 130 D C -0.412 175.788 176.300 -0.166 0.000 1.183 130 D CA -0.181 53.746 54.000 -0.122 0.000 0.827 130 D CB -0.223 40.609 40.800 0.052 0.000 0.989 130 D HN 0.072 nan 8.370 nan 0.000 0.494 131 V N 2.544 122.316 119.914 -0.237 0.000 2.349 131 V HA 0.334 4.454 4.120 -0.001 0.000 0.284 131 V C -2.086 173.960 176.094 -0.081 0.000 1.014 131 V CA -1.340 60.809 62.300 -0.252 0.000 0.826 131 V CB 1.871 33.335 31.823 -0.598 0.000 1.009 131 V HN 0.118 nan 8.190 nan 0.000 0.431 132 P HA 0.184 nan 4.420 nan 0.000 0.276 132 P C 1.264 178.596 177.300 0.053 0.000 1.252 132 P CA -0.198 62.917 63.100 0.024 0.000 0.802 132 P CB 1.643 33.342 31.700 -0.001 0.000 1.035 133 V N -1.163 118.750 119.914 -0.002 0.000 2.546 133 V HA -0.252 3.868 4.120 -0.001 0.000 0.254 133 V C 1.791 177.886 176.094 0.002 0.000 1.076 133 V CA 1.943 64.185 62.300 -0.097 0.000 1.087 133 V CB -1.702 30.000 31.823 -0.202 0.000 0.674 133 V HN 0.376 nan 8.190 nan 0.000 0.470 134 E N 0.534 120.739 120.200 0.009 0.000 2.268 134 E HA -0.057 4.292 4.350 -0.001 0.000 0.195 134 E C 1.942 178.562 176.600 0.034 0.000 0.995 134 E CA 1.180 57.592 56.400 0.019 0.000 0.836 134 E CB -0.122 29.583 29.700 0.008 0.000 0.763 134 E HN 0.718 nan 8.360 nan 0.000 0.491 135 E N -0.907 119.323 120.200 0.052 0.000 2.583 135 E HA 0.091 4.440 4.350 -0.001 0.000 0.213 135 E C 1.153 177.873 176.600 0.200 0.000 0.989 135 E CA 0.286 56.745 56.400 0.099 0.000 0.991 135 E CB 0.783 30.526 29.700 0.073 0.000 1.040 135 E HN 0.212 nan 8.360 nan 0.000 0.481 136 S N 0.391 116.192 115.700 0.169 0.000 2.481 136 S HA 0.029 4.499 4.470 -0.001 0.000 0.231 136 S C 2.154 176.920 174.600 0.277 0.000 0.996 136 S CA 0.620 58.995 58.200 0.293 0.000 0.942 136 S CB 0.012 63.445 63.200 0.388 0.000 0.768 136 S HN 0.197 nan 8.310 nan 0.000 0.520 137 A N 4.071 126.947 122.820 0.093 0.000 1.873 137 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 137 A C 0.517 178.110 177.584 0.016 0.000 1.269 137 A CA 2.183 54.216 52.037 -0.006 0.000 0.671 137 A CB -2.084 16.894 19.000 -0.038 0.000 0.842 137 A HN 0.619 nan 8.150 nan 0.000 0.460 138 P HA -0.122 nan 4.420 nan 0.000 0.220 138 P C 1.133 178.332 177.300 -0.170 0.000 1.148 138 P CA 1.193 64.218 63.100 -0.125 0.000 0.803 138 P CB -0.244 31.324 31.700 -0.220 0.000 0.782 139 F N 1.549 121.507 119.950 0.013 0.000 2.149 139 F HA -0.025 4.501 4.527 -0.001 0.000 0.294 139 F C 2.873 178.542 175.800 -0.219 0.000 1.095 139 F CA 1.167 59.166 58.000 -0.001 0.000 1.276 139 F CB -0.987 38.072 39.000 0.098 0.000 1.023 139 F HN -0.136 nan 8.300 nan 0.000 0.480 140 R N 0.682 121.236 120.500 0.091 0.000 2.090 140 R HA -0.123 4.216 4.340 -0.001 0.000 0.228 140 R C 1.774 178.015 176.300 -0.099 0.000 1.110 140 R CA 1.497 57.593 56.100 -0.008 0.000 0.973 140 R CB -0.995 29.374 30.300 0.115 0.000 0.869 140 R HN 0.300 nan 8.270 nan 0.000 0.440 141 Q N 0.865 120.609 119.800 -0.093 0.000 2.124 141 Q HA -0.035 4.305 4.340 -0.001 0.000 0.202 141 Q C 2.282 178.207 176.000 -0.125 0.000 0.977 141 Q CA 1.733 57.479 55.803 -0.094 0.000 0.850 141 Q CB -0.091 28.602 28.738 -0.076 0.000 0.901 141 Q HN 0.551 nan 8.270 nan 0.000 0.429 142 A N 0.896 123.600 122.820 -0.194 0.000 1.897 142 A HA -0.005 4.315 4.320 -0.001 0.000 0.215 142 A C 2.279 179.693 177.584 -0.285 0.000 1.181 142 A CA 1.273 53.205 52.037 -0.175 0.000 0.620 142 A CB -0.724 18.179 19.000 -0.161 0.000 0.821 142 A HN 0.370 nan 8.150 nan 0.000 0.443 143 A N -0.355 122.038 122.820 -0.712 0.000 1.877 143 A HA -0.041 4.279 4.320 -0.001 0.000 0.216 143 A C 2.025 179.567 177.584 -0.070 0.000 1.186 143 A CA 1.767 53.518 52.037 -0.476 0.000 0.620 143 A CB -0.609 18.169 19.000 -0.370 0.000 0.822 143 A HN 0.382 nan 8.150 nan 0.000 0.443 144 L N -0.252 120.921 121.223 -0.084 0.000 1.989 144 L HA -0.136 4.204 4.340 -0.001 0.000 0.211 144 L C 2.597 179.441 176.870 -0.043 0.000 1.071 144 L CA 1.889 56.714 54.840 -0.027 0.000 0.749 144 L CB -0.903 41.140 42.059 -0.027 0.000 0.890 144 L HN 0.346 nan 8.230 nan 0.000 0.431 145 R N -1.220 119.219 120.500 -0.101 0.000 2.170 145 R HA -0.151 4.188 4.340 -0.001 0.000 0.242 145 R C 1.124 177.217 176.300 -0.346 0.000 1.145 145 R CA 1.060 57.026 56.100 -0.223 0.000 0.984 145 R CB -0.328 29.791 30.300 -0.302 0.000 0.869 145 R HN 0.549 nan 8.270 nan 0.000 0.455 146 H N -0.131 118.952 119.070 0.022 0.000 2.505 146 H HA 0.176 4.732 4.556 -0.001 0.000 0.286 146 H C -0.007 175.364 175.328 0.072 0.000 1.072 146 H CA -0.216 55.867 56.048 0.059 0.000 1.141 146 H CB 0.356 30.183 29.762 0.110 0.000 1.550 146 H HN 0.177 nan 8.280 nan 0.000 0.547 147 N N 0.864 119.631 118.700 0.111 0.000 2.747 147 N HA -0.163 4.577 4.740 -0.001 0.000 0.249 147 N C -0.426 175.173 175.510 0.149 0.000 1.107 147 N CA 0.539 53.654 53.050 0.108 0.000 0.707 147 N CB -1.150 37.392 38.487 0.091 0.000 1.054 147 N HN 0.329 nan 8.380 nan 0.000 0.555 148 I N 0.318 120.994 120.570 0.177 0.000 2.460 148 I HA 0.458 4.628 4.170 -0.001 0.000 0.298 148 I C 0.897 177.114 176.117 0.165 0.000 0.989 148 I CA -1.115 60.316 61.300 0.218 0.000 1.173 148 I CB 1.541 39.755 38.000 0.356 0.000 1.338 148 I HN 0.072 nan 8.210 nan 0.000 0.456 149 A N 8.637 131.560 122.820 0.171 0.000 2.276 149 A HA 0.587 4.907 4.320 -0.001 0.000 0.300 149 A C -2.336 175.253 177.584 0.008 0.000 1.235 149 A CA -1.278 50.812 52.037 0.088 0.000 0.867 149 A CB -0.103 18.946 19.000 0.081 0.000 1.137 149 A HN 0.421 nan 8.150 nan 0.000 0.527 150 P HA 0.239 nan 4.420 nan 0.000 0.286 150 P C -0.631 176.415 177.300 -0.424 0.000 1.321 150 P CA -0.062 62.914 63.100 -0.207 0.000 0.790 150 P CB 0.778 32.389 31.700 -0.149 0.000 0.897 151 I N 4.906 125.172 120.570 -0.506 0.000 2.395 151 I HA 0.321 4.491 4.170 -0.001 0.000 0.289 151 I C 0.499 176.225 176.117 -0.652 0.000 1.023 151 I CA -0.454 60.524 61.300 -0.537 0.000 1.350 151 I CB -0.340 37.330 38.000 -0.551 0.000 1.409 151 I HN 0.211 nan 8.210 nan 0.000 0.507 152 F N 5.487 125.379 119.950 -0.098 0.000 2.532 152 F HA 0.524 5.050 4.527 -0.001 0.000 0.321 152 F C 0.471 176.267 175.800 -0.007 0.000 1.089 152 F CA -0.705 57.265 58.000 -0.049 0.000 0.926 152 F CB 1.529 40.527 39.000 -0.003 0.000 1.168 152 F HN 0.184 nan 8.300 nan 0.000 0.459 153 I N 2.368 123.043 120.570 0.175 0.000 2.395 153 I HA 0.179 4.349 4.170 -0.001 0.000 0.289 153 I C -0.533 175.672 176.117 0.146 0.000 1.023 153 I CA -0.410 60.975 61.300 0.141 0.000 1.350 153 I CB 1.110 39.097 38.000 -0.023 0.000 1.409 153 I HN 0.522 nan 8.210 nan 0.000 0.507 154 C N 9.773 129.171 119.300 0.163 0.000 2.225 154 C HA 0.511 4.971 4.460 -0.001 0.000 0.323 154 C C -1.881 173.167 174.990 0.096 0.000 1.164 154 C CA -1.851 57.230 59.018 0.104 0.000 1.565 154 C CB 0.035 27.833 27.740 0.096 0.000 2.124 154 C HN 0.538 nan 8.230 nan 0.000 0.461 155 P HA 0.286 nan 4.420 nan 0.000 0.276 155 P C -2.133 175.183 177.300 0.027 0.000 1.252 155 P CA -0.963 62.167 63.100 0.049 0.000 0.802 155 P CB 0.673 32.391 31.700 0.029 0.000 1.035 156 P HA -0.127 nan 4.420 nan 0.000 0.221 156 P C 0.746 178.037 177.300 -0.016 0.000 1.150 156 P CA 1.415 64.505 63.100 -0.018 0.000 0.800 156 P CB -0.237 31.432 31.700 -0.052 0.000 0.787 157 N N 0.075 118.769 118.700 -0.010 0.000 2.370 157 N HA 0.123 4.863 4.740 -0.001 0.000 0.198 157 N C 0.380 175.884 175.510 -0.009 0.000 1.156 157 N CA -0.340 52.704 53.050 -0.011 0.000 0.839 157 N CB -0.834 37.648 38.487 -0.009 0.000 0.989 157 N HN 0.001 nan 8.380 nan 0.000 0.468 158 A N 0.760 123.576 122.820 -0.005 0.000 2.445 158 A HA 0.306 4.626 4.320 -0.001 0.000 0.242 158 A C 0.449 178.026 177.584 -0.011 0.000 1.075 158 A CA -0.290 51.742 52.037 -0.008 0.000 0.777 158 A CB 0.212 19.212 19.000 -0.000 0.000 1.013 158 A HN 0.598 nan 8.150 nan 0.000 0.493 159 D N 0.306 120.692 120.400 -0.022 0.000 2.621 159 D HA 0.179 4.819 4.640 -0.001 0.000 0.255 159 D C 0.172 176.455 176.300 -0.028 0.000 1.122 159 D CA -0.324 53.664 54.000 -0.021 0.000 1.096 159 D CB 0.653 41.437 40.800 -0.026 0.000 1.282 159 D HN 0.346 nan 8.370 nan 0.000 0.619 160 D N -0.391 119.995 120.400 -0.023 0.000 2.087 160 D HA -0.184 4.455 4.640 -0.001 0.000 0.192 160 D C 1.272 177.493 176.300 -0.132 0.000 0.993 160 D CA 1.535 55.515 54.000 -0.033 0.000 0.828 160 D CB -0.121 40.672 40.800 -0.011 0.000 0.968 160 D HN 0.295 nan 8.370 nan 0.000 0.448 161 D N -0.574 119.749 120.400 -0.129 0.000 2.133 161 D HA -0.155 4.485 4.640 -0.001 0.000 0.195 161 D C 1.975 178.151 176.300 -0.208 0.000 0.997 161 D CA 0.473 54.369 54.000 -0.173 0.000 0.840 161 D CB -0.355 40.372 40.800 -0.122 0.000 0.947 161 D HN 0.202 nan 8.370 nan 0.000 0.452 162 L N 0.375 121.505 121.223 -0.154 0.000 2.027 162 L HA -0.061 4.278 4.340 -0.001 0.000 0.206 162 L C 2.144 178.901 176.870 -0.187 0.000 1.074 162 L CA 1.288 56.032 54.840 -0.159 0.000 0.745 162 L CB -0.536 41.467 42.059 -0.094 0.000 0.898 162 L HN 0.042 nan 8.230 nan 0.000 0.433 163 L N -0.703 120.437 121.223 -0.139 0.000 2.013 163 L HA -0.263 4.077 4.340 -0.001 0.000 0.212 163 L C 2.786 179.500 176.870 -0.260 0.000 1.073 163 L CA 1.623 56.409 54.840 -0.091 0.000 0.753 163 L CB -0.579 41.523 42.059 0.071 0.000 0.890 163 L HN 0.289 nan 8.230 nan 0.000 0.432 164 R N -0.492 119.696 120.500 -0.521 0.000 2.096 164 R HA -0.167 4.173 4.340 -0.001 0.000 0.235 164 R C 2.285 178.266 176.300 -0.533 0.000 1.127 164 R CA 1.235 56.905 56.100 -0.717 0.000 0.968 164 R CB -0.304 29.554 30.300 -0.736 0.000 0.861 164 R HN 0.514 nan 8.270 nan 0.000 0.440 165 Q N 0.214 119.689 119.800 -0.542 0.000 2.016 165 Q HA -0.095 4.245 4.340 -0.001 0.000 0.200 165 Q C 2.265 177.774 176.000 -0.818 0.000 0.978 165 Q CA 1.391 56.676 55.803 -0.863 0.000 0.833 165 Q CB -0.022 28.290 28.738 -0.711 0.000 0.895 165 Q HN 0.131 nan 8.270 nan 0.000 0.427 166 V N 1.095 120.739 119.914 -0.451 0.000 2.392 166 V HA -0.303 3.817 4.120 -0.001 0.000 0.249 166 V C 2.209 178.236 176.094 -0.112 0.000 1.059 166 V CA 1.807 63.963 62.300 -0.241 0.000 1.051 166 V CB -0.958 30.816 31.823 -0.081 0.000 0.658 166 V HN 0.401 nan 8.190 nan 0.000 0.455 167 A N 0.709 123.443 122.820 -0.143 0.000 1.873 167 A HA -0.192 4.128 4.320 -0.001 0.000 0.215 167 A C 2.522 180.083 177.584 -0.037 0.000 1.186 167 A CA 2.267 54.281 52.037 -0.039 0.000 0.616 167 A CB -0.720 18.280 19.000 -0.001 0.000 0.823 167 A HN 0.680 nan 8.150 nan 0.000 0.442 168 S N -1.841 113.763 115.700 -0.160 0.000 2.436 168 S HA -0.044 4.426 4.470 -0.001 0.000 0.228 168 S C 1.767 176.460 174.600 0.156 0.000 1.014 168 S CA 0.995 59.165 58.200 -0.051 0.000 0.950 168 S CB -0.512 62.616 63.200 -0.120 0.000 0.784 168 S HN 0.507 nan 8.310 nan 0.000 0.504 169 Y N 2.551 122.840 120.300 -0.019 0.000 2.301 169 Y HA 0.411 4.961 4.550 -0.000 0.000 0.295 169 Y C 1.915 177.980 175.900 0.276 0.000 1.119 169 Y CA -0.839 57.298 58.100 0.062 0.000 1.162 169 Y CB -1.308 37.036 38.460 -0.194 0.000 1.046 169 Y HN 0.347 nan 8.280 nan 0.000 0.538 170 G N 1.504 110.577 108.800 0.455 0.000 2.527 170 G HA2 0.452 4.412 3.960 -0.001 0.000 0.248 170 G HA3 0.452 4.412 3.960 -0.001 0.000 0.248 170 G C -0.029 174.972 174.900 0.168 0.000 1.231 170 G CA -0.372 44.954 45.100 0.376 0.000 0.838 170 G HN -0.046 nan 8.290 nan 0.000 0.570 171 R N -0.285 120.252 120.500 0.063 0.000 2.799 171 R HA 0.631 4.971 4.340 -0.001 0.000 0.270 171 R C 0.790 177.048 176.300 -0.070 0.000 1.010 171 R CA 0.030 56.153 56.100 0.038 0.000 0.916 171 R CB 1.206 31.546 30.300 0.065 0.000 1.228 171 R HN 1.281 nan 8.270 nan 0.000 0.469 172 G N 0.840 109.629 108.800 -0.018 0.000 5.155 172 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.239 172 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.239 172 G C -0.593 174.301 174.900 -0.011 0.000 1.409 172 G CA 0.957 45.939 45.100 -0.196 0.000 0.927 172 G HN 0.766 nan 8.290 nan 0.000 0.710 173 Y N -1.637 118.549 120.300 -0.190 0.000 2.656 173 Y HA 0.720 5.270 4.550 -0.001 0.000 0.334 173 Y C -0.556 175.339 175.900 -0.007 0.000 1.179 173 Y CA -0.584 57.486 58.100 -0.050 0.000 1.050 173 Y CB 0.778 39.269 38.460 0.053 0.000 1.308 173 Y HN 0.303 nan 8.280 nan 0.000 0.456 174 T N 2.681 117.344 114.554 0.183 0.000 2.756 174 T HA 0.192 4.542 4.350 -0.001 0.000 0.290 174 T C -1.465 173.396 174.700 0.269 0.000 0.985 174 T CA -0.304 61.882 62.100 0.144 0.000 0.955 174 T CB 0.030 68.964 68.868 0.110 0.000 0.930 174 T HN 0.571 nan 8.240 nan 0.000 0.451 175 Y N 4.648 125.036 120.300 0.146 0.000 2.584 175 Y HA 0.423 4.972 4.550 -0.001 0.000 0.351 175 Y C -0.230 175.749 175.900 0.133 0.000 1.030 175 Y CA -0.815 57.407 58.100 0.204 0.000 1.332 175 Y CB -0.045 38.496 38.460 0.135 0.000 1.148 175 Y HN 0.514 nan 8.280 nan 0.000 0.528 197 I N 1.345 121.911 120.570 -0.007 0.000 2.185 197 I HA -0.311 3.858 4.170 -0.001 0.000 0.246 197 I C 2.138 178.235 176.117 -0.033 0.000 1.088 197 I CA 1.816 63.108 61.300 -0.014 0.000 1.347 197 I CB -0.150 37.843 38.000 -0.012 0.000 1.041 197 I HN 0.366 nan 8.210 nan 0.000 0.415 198 E N 0.648 120.821 120.200 -0.045 0.000 2.107 198 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 198 E C 2.155 178.679 176.600 -0.127 0.000 0.982 198 E CA 0.795 57.152 56.400 -0.070 0.000 0.809 198 E CB -0.053 29.609 29.700 -0.063 0.000 0.756 198 E HN 0.202 nan 8.360 nan 0.000 0.459 199 K N 0.270 120.589 120.400 -0.134 0.000 2.057 199 K HA -0.027 4.292 4.320 -0.001 0.000 0.206 199 K C 2.163 178.604 176.600 -0.265 0.000 1.050 199 K CA 0.707 56.839 56.287 -0.257 0.000 0.935 199 K CB -0.456 31.987 32.500 -0.094 0.000 0.715 199 K HN 0.204 nan 8.250 nan 0.000 0.439 200 L N 0.998 122.188 121.223 -0.055 0.000 2.012 200 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 200 L C 2.357 179.222 176.870 -0.009 0.000 1.073 200 L CA 1.541 56.398 54.840 0.028 0.000 0.748 200 L CB -0.343 41.737 42.059 0.035 0.000 0.891 200 L HN 0.173 nan 8.230 nan 0.000 0.431 201 K N -0.390 119.984 120.400 -0.042 0.000 2.148 201 K HA -0.212 4.108 4.320 -0.001 0.000 0.204 201 K C 1.978 178.573 176.600 -0.008 0.000 1.050 201 K CA 1.123 57.409 56.287 -0.002 0.000 0.942 201 K CB -0.072 32.419 32.500 -0.015 0.000 0.724 201 K HN 0.334 nan 8.250 nan 0.000 0.446 202 E N 0.342 120.420 120.200 -0.203 0.000 2.051 202 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 202 E C 1.003 177.293 176.600 -0.517 0.000 0.991 202 E CA 1.162 57.346 56.400 -0.360 0.000 0.799 202 E CB 0.039 29.385 29.700 -0.591 0.000 0.748 202 E HN 0.315 nan 8.360 nan 0.000 0.449 203 Y N -0.142 120.019 120.300 -0.231 0.000 2.529 203 Y HA 0.042 4.592 4.550 0.000 0.000 0.290 203 Y C 0.022 175.761 175.900 -0.269 0.000 1.177 203 Y CA 0.698 58.610 58.100 -0.312 0.000 1.305 203 Y CB -0.269 38.088 38.460 -0.172 0.000 1.047 203 Y HN 0.161 nan 8.280 nan 0.000 0.522 204 H N -2.172 116.937 119.070 0.066 0.000 2.839 204 H HA -0.130 4.425 4.556 -0.001 0.000 0.298 204 H C 0.813 176.170 175.328 0.048 0.000 1.224 204 H CA -0.199 55.873 56.048 0.041 0.000 1.144 204 H CB -1.684 28.104 29.762 0.043 0.000 1.372 204 H HN 0.371 nan 8.280 nan 0.000 0.408 205 A N -0.013 122.893 122.820 0.144 0.000 2.366 205 A HA 0.660 4.979 4.320 -0.001 0.000 0.250 205 A C 1.107 178.732 177.584 0.070 0.000 1.099 205 A CA 0.189 52.286 52.037 0.099 0.000 0.794 205 A CB 0.366 19.416 19.000 0.084 0.000 1.056 205 A HN 0.812 nan 8.150 nan 0.000 0.499 206 A N 0.708 123.563 122.820 0.058 0.000 2.406 206 A HA 0.541 4.860 4.320 -0.001 0.000 0.243 206 A C -2.296 175.267 177.584 -0.035 0.000 1.082 206 A CA -1.190 50.866 52.037 0.031 0.000 0.786 206 A CB -0.821 18.208 19.000 0.048 0.000 1.029 206 A HN 0.601 nan 8.150 nan 0.000 0.495 207 P HA 0.142 nan 4.420 nan 0.000 0.258 207 P C -0.324 176.856 177.300 -0.200 0.000 1.172 207 P CA 0.834 63.705 63.100 -0.382 0.000 0.762 207 P CB 0.316 31.323 31.700 -1.154 0.000 0.764 208 A N 4.197 126.949 122.820 -0.113 0.000 2.440 208 A HA 0.400 4.720 4.320 -0.001 0.000 0.251 208 A C -0.512 177.062 177.584 -0.016 0.000 1.089 208 A CA 0.140 52.171 52.037 -0.010 0.000 0.779 208 A CB -0.269 18.731 19.000 -0.001 0.000 1.022 208 A HN 0.461 nan 8.150 nan 0.000 0.492 209 L N 1.877 123.119 121.223 0.032 0.000 2.372 209 L HA 0.320 4.659 4.340 -0.001 0.000 0.274 209 L C 0.192 176.992 176.870 -0.117 0.000 0.988 209 L CA 0.107 54.919 54.840 -0.046 0.000 0.833 209 L CB 1.766 43.737 42.059 -0.146 0.000 1.236 209 L HN 0.888 nan 8.230 nan 0.000 0.410 210 Q N 1.578 121.335 119.800 -0.072 0.000 2.314 210 Q HA 0.456 4.796 4.340 -0.001 0.000 0.258 210 Q C 0.568 176.494 176.000 -0.123 0.000 0.954 210 Q CA 0.426 56.197 55.803 -0.055 0.000 0.890 210 Q CB 1.077 29.836 28.738 0.035 0.000 1.210 210 Q HN 0.849 nan 8.270 nan 0.000 0.410 211 G N 3.498 112.218 108.800 -0.133 0.000 3.695 211 G HA2 0.015 3.975 3.960 -0.001 0.000 0.277 211 G HA3 0.015 3.975 3.960 -0.001 0.000 0.277 211 G C -0.580 174.405 174.900 0.142 0.000 1.001 211 G CA -0.330 44.709 45.100 -0.102 0.000 0.837 211 G HN 0.638 nan 8.290 nan 0.000 0.492 212 F N 2.879 122.864 119.950 0.057 0.000 2.487 212 F HA 0.451 4.978 4.527 -0.001 0.000 0.364 212 F C 1.230 177.075 175.800 0.077 0.000 1.126 212 F CA -0.586 57.461 58.000 0.079 0.000 1.135 212 F CB 0.365 39.403 39.000 0.063 0.000 1.127 212 F HN 0.140 nan 8.300 nan 0.000 0.559 213 G N 7.791 116.276 108.800 -0.524 0.000 2.410 213 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.286 213 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.286 213 G C 0.166 174.889 174.900 -0.296 0.000 0.884 213 G CA 0.097 44.900 45.100 -0.494 0.000 1.130 213 G HN 0.614 nan 8.290 nan 0.000 0.492 214 I N 0.711 121.231 120.570 -0.084 0.000 2.406 214 I HA 0.164 4.334 4.170 -0.001 0.000 0.293 214 I C 0.984 177.173 176.117 0.121 0.000 1.101 214 I CA 0.372 61.692 61.300 0.033 0.000 1.334 214 I CB 0.723 38.789 38.000 0.110 0.000 1.421 214 I HN 0.129 nan 8.210 nan 0.000 0.513 215 S N 3.069 118.831 115.700 0.104 0.000 2.787 215 S HA 0.120 4.589 4.470 -0.001 0.000 0.255 215 S C 0.452 175.192 174.600 0.233 0.000 1.051 215 S CA -0.362 57.969 58.200 0.219 0.000 1.124 215 S CB 0.581 63.846 63.200 0.108 0.000 1.104 215 S HN 0.754 nan 8.310 nan 0.000 0.623 216 S N 0.668 116.421 115.700 0.089 0.000 2.548 216 S HA 0.575 5.045 4.470 -0.001 0.000 0.286 216 S C -2.814 171.743 174.600 -0.072 0.000 1.098 216 S CA -1.340 56.876 58.200 0.026 0.000 0.930 216 S CB 1.951 65.170 63.200 0.030 0.000 1.070 216 S HN -0.234 nan 8.310 nan 0.000 0.480 217 P HA -0.155 nan 4.420 nan 0.000 0.216 217 P C 1.318 178.558 177.300 -0.099 0.000 1.150 217 P CA 1.384 64.379 63.100 -0.174 0.000 0.843 217 P CB 0.110 31.712 31.700 -0.163 0.000 0.787 218 E N -0.369 119.798 120.200 -0.055 0.000 2.209 218 E HA -0.250 4.100 4.350 -0.001 0.000 0.196 218 E C 1.938 178.531 176.600 -0.011 0.000 0.993 218 E CA 1.093 57.477 56.400 -0.027 0.000 0.819 218 E CB -0.252 29.443 29.700 -0.009 0.000 0.745 218 E HN 0.319 nan 8.360 nan 0.000 0.477 219 Q N -0.579 119.216 119.800 -0.008 0.000 2.187 219 Q HA -0.077 4.263 4.340 -0.001 0.000 0.199 219 Q C 2.203 178.214 176.000 0.017 0.000 0.957 219 Q CA 1.102 56.916 55.803 0.019 0.000 0.857 219 Q CB 0.389 29.146 28.738 0.032 0.000 0.929 219 Q HN 0.223 nan 8.270 nan 0.000 0.453 220 V N 0.823 120.725 119.914 -0.019 0.000 2.323 220 V HA -0.252 3.868 4.120 -0.001 0.000 0.244 220 V C 2.391 178.481 176.094 -0.006 0.000 1.041 220 V CA 1.994 64.285 62.300 -0.014 0.000 1.025 220 V CB -0.781 30.985 31.823 -0.095 0.000 0.656 220 V HN 0.439 nan 8.190 nan 0.000 0.451 221 S N 1.508 117.193 115.700 -0.025 0.000 2.368 221 S HA -0.171 4.298 4.470 -0.001 0.000 0.225 221 S C 2.133 176.734 174.600 0.002 0.000 1.030 221 S CA 1.376 59.568 58.200 -0.014 0.000 0.999 221 S CB -0.708 62.478 63.200 -0.024 0.000 0.844 221 S HN 0.579 nan 8.310 nan 0.000 0.459 222 A N 2.249 125.074 122.820 0.008 0.000 1.933 222 A HA 0.257 4.576 4.320 -0.001 0.000 0.218 222 A C 2.537 180.137 177.584 0.026 0.000 1.175 222 A CA 1.822 53.870 52.037 0.019 0.000 0.628 222 A CB -1.465 17.553 19.000 0.030 0.000 0.814 222 A HN 0.839 nan 8.150 nan 0.000 0.444 223 A N -0.524 122.316 122.820 0.033 0.000 1.877 223 A HA 0.002 4.321 4.320 -0.001 0.000 0.216 223 A C 2.231 179.831 177.584 0.026 0.000 1.186 223 A CA 1.831 53.891 52.037 0.038 0.000 0.620 223 A CB -0.943 18.086 19.000 0.049 0.000 0.822 223 A HN 0.412 nan 8.150 nan 0.000 0.443 224 V N -0.243 119.685 119.914 0.023 0.000 2.307 224 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 224 V C 2.589 178.689 176.094 0.011 0.000 1.045 224 V CA 2.185 64.496 62.300 0.019 0.000 1.024 224 V CB -0.833 31.002 31.823 0.021 0.000 0.651 224 V HN 0.539 nan 8.190 nan 0.000 0.449 225 R N 0.039 120.544 120.500 0.009 0.000 2.105 225 R HA -0.153 4.186 4.340 -0.001 0.000 0.239 225 R C 2.225 178.527 176.300 0.004 0.000 1.135 225 R CA 1.509 57.612 56.100 0.006 0.000 0.967 225 R CB -0.463 29.840 30.300 0.005 0.000 0.861 225 R HN 0.536 nan 8.270 nan 0.000 0.442 226 A N -0.754 122.070 122.820 0.008 0.000 2.216 226 A HA 0.061 4.381 4.320 -0.001 0.000 0.214 226 A C 1.412 178.995 177.584 -0.001 0.000 1.160 226 A CA 1.285 53.325 52.037 0.005 0.000 0.725 226 A CB -0.174 18.832 19.000 0.011 0.000 0.784 226 A HN 0.560 nan 8.150 nan 0.000 0.472 227 G N -2.808 105.991 108.800 -0.003 0.000 2.184 227 G HA2 0.170 4.130 3.960 -0.001 0.000 0.206 227 G HA3 0.170 4.130 3.960 -0.001 0.000 0.206 227 G C 0.387 175.276 174.900 -0.018 0.000 0.995 227 G CA 0.153 45.246 45.100 -0.011 0.000 0.651 227 G HN 1.503 nan 8.290 nan 0.000 0.511 228 A N 0.302 123.116 122.820 -0.010 0.000 2.351 228 A HA 0.831 5.150 4.320 -0.001 0.000 0.257 228 A C 1.588 179.159 177.584 -0.023 0.000 1.087 228 A CA 0.953 52.979 52.037 -0.019 0.000 0.798 228 A CB 0.818 19.817 19.000 -0.001 0.000 1.033 228 A HN 1.675 nan 8.150 nan 0.000 0.488 229 A N 0.874 123.657 122.820 -0.063 0.000 2.167 229 A HA 0.494 4.814 4.320 -0.001 0.000 0.214 229 A C 1.123 178.758 177.584 0.086 0.000 1.151 229 A CA 1.443 53.448 52.037 -0.053 0.000 0.735 229 A CB -0.570 18.232 19.000 -0.330 0.000 0.802 229 A HN 2.256 nan 8.150 nan 0.000 0.467 230 G N -2.907 105.934 108.800 0.067 0.000 2.321 230 G HA2 0.616 4.575 3.960 -0.001 0.000 0.296 230 G HA3 0.616 4.575 3.960 -0.001 0.000 0.296 230 G C -1.307 173.627 174.900 0.056 0.000 1.287 230 G CA 0.039 45.198 45.100 0.099 0.000 0.846 230 G HN 1.170 nan 8.290 nan 0.000 0.508 231 A N -0.877 121.990 122.820 0.079 0.000 2.498 231 A HA 0.865 5.185 4.320 -0.001 0.000 0.298 231 A C -1.150 176.440 177.584 0.010 0.000 1.075 231 A CA -0.584 51.490 52.037 0.063 0.000 0.714 231 A CB 1.375 20.458 19.000 0.138 0.000 1.299 231 A HN 0.919 nan 8.150 nan 0.000 0.407 232 I N 1.098 121.632 120.570 -0.060 0.000 2.433 232 I HA 0.507 4.677 4.170 -0.001 0.000 0.292 232 I C 0.117 176.249 176.117 0.026 0.000 1.001 232 I CA -0.398 60.833 61.300 -0.115 0.000 1.119 232 I CB 2.175 40.061 38.000 -0.190 0.000 1.289 232 I HN 0.521 nan 8.210 nan 0.000 0.438 233 S N 3.607 119.339 115.700 0.055 0.000 2.659 233 S HA 0.674 5.144 4.470 -0.001 0.000 0.312 233 S C 0.281 175.014 174.600 0.221 0.000 1.114 233 S CA -0.309 58.024 58.200 0.221 0.000 1.063 233 S CB 1.329 64.830 63.200 0.502 0.000 0.996 233 S HN 0.836 nan 8.310 nan 0.000 0.478 234 G N 2.460 111.393 108.800 0.221 0.000 2.764 234 G HA2 0.043 4.002 3.960 -0.001 0.000 0.218 234 G HA3 0.043 4.002 3.960 -0.001 0.000 0.218 234 G C 1.533 176.580 174.900 0.244 0.000 1.304 234 G CA 0.543 45.838 45.100 0.324 0.000 0.847 234 G HN 0.932 nan 8.290 nan 0.000 0.610 235 S N 1.723 117.512 115.700 0.149 0.000 2.387 235 S HA -0.085 4.385 4.470 -0.001 0.000 0.230 235 S C 2.562 177.173 174.600 0.017 0.000 1.035 235 S CA 1.869 60.118 58.200 0.083 0.000 1.014 235 S CB -0.675 62.548 63.200 0.040 0.000 0.836 235 S HN 0.703 nan 8.310 nan 0.000 0.466 236 A N 1.804 124.626 122.820 0.005 0.000 1.883 236 A HA -0.014 4.305 4.320 -0.001 0.000 0.217 236 A C 2.156 179.554 177.584 -0.311 0.000 1.186 236 A CA 1.743 53.678 52.037 -0.169 0.000 0.624 236 A CB -0.816 18.135 19.000 -0.082 0.000 0.822 236 A HN 0.493 nan 8.150 nan 0.000 0.444 237 I N -0.375 120.136 120.570 -0.099 0.000 2.202 237 I HA -0.175 3.994 4.170 -0.001 0.000 0.242 237 I C 2.426 178.503 176.117 -0.067 0.000 1.091 237 I CA 1.093 62.356 61.300 -0.062 0.000 1.368 237 I CB -0.558 37.491 38.000 0.082 0.000 1.058 237 I HN 0.130 nan 8.210 nan 0.000 0.410 238 V N 0.437 120.345 119.914 -0.011 0.000 2.392 238 V HA -0.317 3.802 4.120 -0.001 0.000 0.249 238 V C 2.433 178.506 176.094 -0.036 0.000 1.059 238 V CA 1.777 64.074 62.300 -0.005 0.000 1.051 238 V CB -0.897 30.963 31.823 0.062 0.000 0.658 238 V HN 0.401 nan 8.190 nan 0.000 0.455 239 K N 0.100 120.462 120.400 -0.064 0.000 2.009 239 K HA -0.151 4.169 4.320 -0.001 0.000 0.210 239 K C 2.026 178.573 176.600 -0.089 0.000 1.049 239 K CA 1.873 58.114 56.287 -0.077 0.000 0.929 239 K CB -0.400 32.035 32.500 -0.108 0.000 0.714 239 K HN 0.394 nan 8.250 nan 0.000 0.440 240 I N 0.959 121.448 120.570 -0.135 0.000 2.208 240 I HA -0.310 3.859 4.170 -0.001 0.000 0.245 240 I C 2.272 178.351 176.117 -0.064 0.000 1.097 240 I CA 1.367 62.599 61.300 -0.113 0.000 1.363 240 I CB -0.432 37.481 38.000 -0.145 0.000 1.051 240 I HN 0.157 nan 8.210 nan 0.000 0.413 241 I N 0.544 121.081 120.570 -0.055 0.000 2.202 241 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 241 I C 2.648 178.747 176.117 -0.029 0.000 1.091 241 I CA 1.468 62.746 61.300 -0.037 0.000 1.368 241 I CB -0.376 37.601 38.000 -0.038 0.000 1.058 241 I HN 0.253 nan 8.210 nan 0.000 0.410 242 E N 1.244 121.427 120.200 -0.028 0.000 2.153 242 E HA -0.275 4.075 4.350 -0.001 0.000 0.194 242 E C 2.190 178.778 176.600 -0.020 0.000 0.988 242 E CA 1.170 57.559 56.400 -0.019 0.000 0.811 242 E CB 0.099 29.791 29.700 -0.015 0.000 0.746 242 E HN 0.291 nan 8.360 nan 0.000 0.466 243 K N 0.090 120.473 120.400 -0.029 0.000 2.116 243 K HA -0.063 4.257 4.320 -0.001 0.000 0.203 243 K C 0.413 177.001 176.600 -0.020 0.000 1.052 243 K CA 1.314 57.585 56.287 -0.026 0.000 0.952 243 K CB 0.147 32.625 32.500 -0.037 0.000 0.729 243 K HN 0.044 nan 8.250 nan 0.000 0.446 244 N N 0.738 119.426 118.700 -0.021 0.000 2.380 244 N HA 0.156 4.896 4.740 -0.001 0.000 0.255 244 N C 0.553 176.056 175.510 -0.012 0.000 1.158 244 N CA -0.183 52.858 53.050 -0.015 0.000 0.878 244 N CB 0.552 39.031 38.487 -0.014 0.000 1.138 244 N HN 0.056 nan 8.380 nan 0.000 0.509 245 L N 0.150 121.366 121.223 -0.011 0.000 1.990 245 L HA -0.212 4.128 4.340 -0.001 0.000 0.213 245 L C 2.333 179.199 176.870 -0.006 0.000 1.072 245 L CA 1.462 56.297 54.840 -0.009 0.000 0.755 245 L CB -0.404 41.651 42.059 -0.007 0.000 0.889 245 L HN 0.348 nan 8.230 nan 0.000 0.432 246 A N -0.739 122.079 122.820 -0.005 0.000 2.172 246 A HA -0.061 4.259 4.320 -0.001 0.000 0.216 246 A C 1.157 178.739 177.584 -0.003 0.000 1.154 246 A CA 1.216 53.251 52.037 -0.003 0.000 0.701 246 A CB -0.372 18.627 19.000 -0.002 0.000 0.789 246 A HN 0.466 nan 8.150 nan 0.000 0.465 247 S N -0.696 115.001 115.700 -0.004 0.000 2.130 247 S HA 0.382 4.852 4.470 -0.001 0.000 0.165 247 S C -1.911 172.687 174.600 -0.003 0.000 1.677 247 S CA -1.026 57.172 58.200 -0.003 0.000 1.227 247 S CB 1.219 64.417 63.200 -0.003 0.000 1.115 247 S HN 0.237 nan 8.310 nan 0.000 0.452 248 P HA -0.199 nan 4.420 nan 0.000 0.216 248 P C 1.141 178.441 177.300 -0.002 0.000 1.153 248 P CA 1.365 64.462 63.100 -0.004 0.000 0.858 248 P CB 0.182 31.880 31.700 -0.003 0.000 0.789 249 K N -0.268 120.132 120.400 0.000 0.000 2.097 249 K HA -0.089 4.231 4.320 -0.001 0.000 0.205 249 K C 2.247 178.849 176.600 0.004 0.000 1.050 249 K CA 1.274 57.562 56.287 0.002 0.000 0.938 249 K CB -0.609 31.893 32.500 0.003 0.000 0.718 249 K HN 0.154 nan 8.250 nan 0.000 0.442 250 Q N 0.282 120.084 119.800 0.002 0.000 2.230 250 Q HA 0.052 4.391 4.340 -0.001 0.000 0.202 250 Q C 1.933 177.935 176.000 0.003 0.000 0.963 250 Q CA 0.880 56.685 55.803 0.003 0.000 0.866 250 Q CB -0.149 28.589 28.738 0.001 0.000 0.931 250 Q HN 0.288 nan 8.270 nan 0.000 0.452 251 M N -0.387 119.213 119.600 -0.001 0.000 2.067 251 M HA -0.176 4.304 4.480 -0.001 0.000 0.260 251 M C 1.508 177.810 176.300 0.004 0.000 1.069 251 M CA 1.544 56.841 55.300 -0.004 0.000 1.117 251 M CB -0.051 32.544 32.600 -0.009 0.000 1.334 251 M HN 0.258 nan 8.290 nan 0.000 0.407 252 L N 0.183 121.410 121.223 0.007 0.000 2.017 252 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 252 L C 2.840 179.724 176.870 0.023 0.000 1.073 252 L CA 1.235 56.083 54.840 0.014 0.000 0.745 252 L CB -1.273 40.792 42.059 0.010 0.000 0.894 252 L HN 0.425 nan 8.230 nan 0.000 0.432 253 A N 0.235 123.066 122.820 0.019 0.000 1.873 253 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 253 A C 2.190 179.795 177.584 0.035 0.000 1.193 253 A CA 2.050 54.100 52.037 0.023 0.000 0.629 253 A CB -0.585 18.425 19.000 0.016 0.000 0.826 253 A HN 0.486 nan 8.150 nan 0.000 0.447 254 E N -0.470 119.749 120.200 0.032 0.000 2.106 254 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 254 E C 1.974 178.625 176.600 0.084 0.000 0.984 254 E CA 0.901 57.329 56.400 0.046 0.000 0.806 254 E CB -0.259 29.453 29.700 0.020 0.000 0.750 254 E HN 0.625 nan 8.360 nan 0.000 0.458 255 L N 0.572 121.838 121.223 0.071 0.000 2.093 255 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 255 L C 2.740 179.697 176.870 0.145 0.000 1.085 255 L CA 0.982 55.890 54.840 0.113 0.000 0.755 255 L CB -0.258 41.841 42.059 0.066 0.000 0.904 255 L HN 0.070 nan 8.230 nan 0.000 0.435 256 R N -0.412 120.142 120.500 0.090 0.000 2.066 256 R HA -0.139 4.201 4.340 -0.001 0.000 0.232 256 R C 2.401 178.743 176.300 0.069 0.000 1.131 256 R CA 1.754 57.896 56.100 0.070 0.000 0.955 256 R CB -0.079 30.246 30.300 0.042 0.000 0.851 256 R HN 0.186 nan 8.270 nan 0.000 0.432 257 S N 0.370 116.115 115.700 0.075 0.000 2.368 257 S HA -0.149 4.321 4.470 -0.001 0.000 0.225 257 S C 1.418 176.064 174.600 0.077 0.000 1.030 257 S CA 1.308 59.544 58.200 0.060 0.000 0.999 257 S CB -0.390 62.847 63.200 0.062 0.000 0.844 257 S HN 0.378 nan 8.310 nan 0.000 0.459 258 F N 2.463 122.408 119.950 -0.009 0.000 2.113 258 F HA -0.100 4.427 4.527 -0.000 0.000 0.297 258 F C 2.146 177.921 175.800 -0.041 0.000 1.103 258 F CA 1.007 58.996 58.000 -0.018 0.000 1.248 258 F CB -0.626 38.383 39.000 0.015 0.000 0.999 258 F HN -0.044 nan 8.300 nan 0.000 0.475 259 V N 0.475 120.397 119.914 0.014 0.000 2.295 259 V HA -0.306 3.814 4.120 -0.001 0.000 0.246 259 V C 2.650 178.640 176.094 -0.173 0.000 1.049 259 V CA 2.095 64.374 62.300 -0.036 0.000 1.024 259 V CB -1.272 30.662 31.823 0.184 0.000 0.648 259 V HN 0.572 nan 8.190 nan 0.000 0.447 260 S N 1.024 116.663 115.700 -0.101 0.000 2.399 260 S HA -0.138 4.331 4.470 -0.001 0.000 0.231 260 S C 2.069 176.558 174.600 -0.184 0.000 1.022 260 S CA 1.294 59.430 58.200 -0.106 0.000 0.983 260 S CB -0.524 62.645 63.200 -0.053 0.000 0.803 260 S HN 0.578 nan 8.310 nan 0.000 0.480 261 A N 2.510 125.185 122.820 -0.242 0.000 1.873 261 A HA 0.093 4.412 4.320 -0.001 0.000 0.215 261 A C 2.374 179.711 177.584 -0.412 0.000 1.186 261 A CA 1.647 53.520 52.037 -0.272 0.000 0.616 261 A CB -0.629 18.222 19.000 -0.248 0.000 0.823 261 A HN 0.473 nan 8.150 nan 0.000 0.442 262 M N -0.555 118.623 119.600 -0.703 0.000 2.159 262 M HA -0.094 4.386 4.480 -0.001 0.000 0.263 262 M C 2.052 177.883 176.300 -0.782 0.000 1.063 262 M CA 1.862 56.566 55.300 -0.993 0.000 1.110 262 M CB -1.065 30.366 32.600 -1.947 0.000 1.374 262 M HN 0.410 nan 8.290 nan 0.000 0.411 263 K N 1.056 121.117 120.400 -0.566 0.000 2.057 263 K HA 0.035 4.354 4.320 -0.001 0.000 0.206 263 K C 1.910 178.417 176.600 -0.156 0.000 1.050 263 K CA 1.706 57.858 56.287 -0.225 0.000 0.935 263 K CB -0.606 31.855 32.500 -0.065 0.000 0.715 263 K HN 0.195 nan 8.250 nan 0.000 0.439 264 A N 0.596 123.315 122.820 -0.168 0.000 1.940 264 A HA -0.079 4.240 4.320 -0.001 0.000 0.219 264 A C 2.297 179.816 177.584 -0.109 0.000 1.176 264 A CA 2.021 53.989 52.037 -0.114 0.000 0.631 264 A CB -0.993 17.942 19.000 -0.110 0.000 0.814 264 A HN 0.421 nan 8.150 nan 0.000 0.446 265 A N -0.059 122.669 122.820 -0.154 0.000 2.172 265 A HA 0.064 4.383 4.320 -0.001 0.000 0.216 265 A C 2.240 179.774 177.584 -0.083 0.000 1.154 265 A CA 1.818 53.781 52.037 -0.124 0.000 0.701 265 A CB -0.576 18.326 19.000 -0.163 0.000 0.789 265 A HN 0.948 nan 8.150 nan 0.000 0.465 266 S N -1.197 114.460 115.700 -0.072 0.000 2.503 266 S HA 0.146 4.616 4.470 -0.001 0.000 0.215 266 S C 1.010 175.607 174.600 -0.005 0.000 1.003 266 S CA -0.287 57.902 58.200 -0.018 0.000 0.910 266 S CB -0.229 62.983 63.200 0.019 0.000 0.790 266 S HN 0.565 nan 8.310 nan 0.000 0.514 267 R N 1.481 121.970 120.500 -0.020 0.000 2.641 267 R HA 0.586 4.926 4.340 -0.001 0.000 0.269 267 R C -0.219 176.075 176.300 -0.009 0.000 1.074 267 R CA 0.447 56.540 56.100 -0.011 0.000 1.133 267 R CB 0.533 30.821 30.300 -0.021 0.000 1.029 267 R HN 0.376 nan 8.270 nan 0.000 0.488 268 A N 0.000 122.819 122.820 -0.002 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 268 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 268 A CB 0.000 19.003 19.000 0.004 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486