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 2gyq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGFFSRDIQT MEDLLLHGLR DIYYAEQQIT KALPKMIEQA TNRDLSQGLT DATA SEQUENCE SHLEETQKQI ERLDQVFKKL GQKPSGVNCP AIDGLIKEAD ETAGEIADKT DATA SEQUENCE VLDAAIVANA QAVEHYEIAR YGTLIAWAEE LGHDDIVRFL TTNLNEEKAA DATA SEQUENCE NTKLNTVALR XXXXXXXAS 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 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.039 0.000 1.302 2 G N 1.014 109.767 108.800 -0.078 0.000 2.855 2 G HA2 -0.246 3.700 3.960 -0.024 0.000 0.352 2 G HA3 -0.246 3.700 3.960 -0.024 0.000 0.352 2 G C 0.074 174.918 174.900 -0.094 0.000 1.415 2 G CA -0.101 44.960 45.100 -0.066 0.000 0.871 2 G HN 0.163 nan 8.290 nan 0.000 0.543 3 F N -1.205 118.798 119.950 0.088 0.000 2.259 3 F HA 0.276 4.783 4.527 -0.034 0.000 0.298 3 F C 1.880 177.809 175.800 0.215 0.000 1.088 3 F CA 1.872 59.945 58.000 0.122 0.000 1.358 3 F CB 0.028 39.087 39.000 0.099 0.000 1.040 3 F HN 0.276 nan 8.300 nan 0.000 0.505 4 F N 0.439 120.499 119.950 0.182 0.000 2.841 4 F HA 0.279 4.800 4.527 -0.011 0.000 0.358 4 F C 0.672 176.507 175.800 0.059 0.000 1.261 4 F CA -1.348 56.723 58.000 0.118 0.000 1.233 4 F CB -0.461 38.613 39.000 0.123 0.000 1.008 4 F HN -0.250 nan 8.300 nan 0.000 0.507 5 S N 1.559 117.296 115.700 0.063 0.000 2.525 5 S HA 0.208 4.663 4.470 -0.024 0.000 0.285 5 S C 0.866 175.405 174.600 -0.100 0.000 1.283 5 S CA -0.467 57.729 58.200 -0.007 0.000 1.072 5 S CB 0.535 63.730 63.200 -0.008 0.000 0.867 5 S HN 0.444 nan 8.310 nan 0.000 0.492 6 R N 1.143 121.580 120.500 -0.104 0.000 3.758 6 R HA -0.139 4.186 4.340 -0.024 0.000 0.299 6 R C -0.451 175.703 176.300 -0.244 0.000 1.182 6 R CA 1.027 57.045 56.100 -0.137 0.000 0.809 6 R CB -2.963 27.278 30.300 -0.098 0.000 1.249 6 R HN 0.805 nan 8.270 nan 0.000 0.497 7 D N 0.199 120.329 120.400 -0.451 0.000 2.354 7 D HA 0.149 4.775 4.640 -0.024 0.000 0.209 7 D C 0.900 176.897 176.300 -0.504 0.000 1.015 7 D CA 0.280 53.836 54.000 -0.739 0.000 0.867 7 D CB 0.269 40.033 40.800 -1.727 0.000 0.933 7 D HN 0.349 nan 8.370 nan 0.000 0.520 8 I N 2.054 122.466 120.570 -0.264 0.000 2.308 8 I HA 0.023 4.179 4.170 -0.024 0.000 0.293 8 I C 1.332 177.388 176.117 -0.101 0.000 1.078 8 I CA -0.112 61.140 61.300 -0.079 0.000 1.292 8 I CB 1.025 39.006 38.000 -0.032 0.000 1.423 8 I HN -0.260 nan 8.210 nan 0.000 0.493 9 Q N 3.591 123.342 119.800 -0.082 0.000 2.394 9 Q HA 0.110 4.436 4.340 -0.024 0.000 0.218 9 Q C 0.790 176.746 176.000 -0.073 0.000 0.907 9 Q CA 0.677 56.432 55.803 -0.080 0.000 0.919 9 Q CB 0.837 29.534 28.738 -0.069 0.000 1.051 9 Q HN 0.797 nan 8.270 nan 0.000 0.538 10 T N -3.603 110.910 114.554 -0.069 0.000 2.887 10 T HA 0.395 4.730 4.350 -0.024 0.000 0.292 10 T C 1.025 175.655 174.700 -0.117 0.000 1.087 10 T CA -0.723 61.331 62.100 -0.077 0.000 1.009 10 T CB 1.167 70.007 68.868 -0.045 0.000 1.203 10 T HN -0.271 nan 8.240 nan 0.000 0.518 11 M N 0.246 119.758 119.600 -0.146 0.000 2.213 11 M HA -0.001 4.465 4.480 -0.024 0.000 0.263 11 M C 2.066 178.282 176.300 -0.141 0.000 1.062 11 M CA 1.564 56.724 55.300 -0.233 0.000 1.105 11 M CB -1.522 30.939 32.600 -0.232 0.000 1.385 11 M HN 0.915 nan 8.290 nan 0.000 0.417 12 E N 0.905 121.081 120.200 -0.040 0.000 2.085 12 E HA -0.191 4.144 4.350 -0.024 0.000 0.194 12 E C 1.460 178.082 176.600 0.036 0.000 0.994 12 E CA 1.630 58.051 56.400 0.036 0.000 0.801 12 E CB -0.008 29.730 29.700 0.063 0.000 0.743 12 E HN 0.364 nan 8.360 nan 0.000 0.453 13 D N -0.239 120.172 120.400 0.018 0.000 2.144 13 D HA -0.154 4.471 4.640 -0.024 0.000 0.199 13 D C 1.908 178.253 176.300 0.074 0.000 0.984 13 D CA 0.736 54.775 54.000 0.064 0.000 0.834 13 D CB -0.279 40.552 40.800 0.051 0.000 0.955 13 D HN 0.198 nan 8.370 nan 0.000 0.465 14 L N 0.497 121.693 121.223 -0.045 0.000 2.056 14 L HA -0.059 4.266 4.340 -0.024 0.000 0.207 14 L C 2.084 178.994 176.870 0.067 0.000 1.078 14 L CA 1.048 55.829 54.840 -0.100 0.000 0.749 14 L CB -0.574 41.233 42.059 -0.420 0.000 0.901 14 L HN -0.017 nan 8.230 nan 0.000 0.433 15 L N -0.860 120.400 121.223 0.061 0.000 2.012 15 L HA -0.202 4.124 4.340 -0.024 0.000 0.210 15 L C 2.332 179.338 176.870 0.227 0.000 1.073 15 L CA 1.986 57.005 54.840 0.299 0.000 0.748 15 L CB -0.920 41.288 42.059 0.247 0.000 0.891 15 L HN 0.374 nan 8.230 nan 0.000 0.431 16 L N -0.709 120.609 121.223 0.158 0.000 2.012 16 L HA -0.265 4.061 4.340 -0.024 0.000 0.210 16 L C 2.705 179.710 176.870 0.226 0.000 1.073 16 L CA 2.257 57.188 54.840 0.152 0.000 0.748 16 L CB -1.172 40.974 42.059 0.146 0.000 0.891 16 L HN 0.558 nan 8.230 nan 0.000 0.431 17 H N -0.675 118.485 119.070 0.150 0.000 2.319 17 H HA -0.131 4.420 4.556 -0.008 0.000 0.299 17 H C 1.912 177.347 175.328 0.178 0.000 1.092 17 H CA 1.814 57.948 56.048 0.144 0.000 1.302 17 H CB -0.243 29.604 29.762 0.143 0.000 1.373 17 H HN 0.482 nan 8.280 nan 0.000 0.497 18 G N 0.895 109.928 108.800 0.387 0.000 2.418 18 G HA2 -0.175 3.770 3.960 -0.024 0.000 0.217 18 G HA3 -0.175 3.770 3.960 -0.024 0.000 0.217 18 G C 2.124 177.123 174.900 0.164 0.000 1.158 18 G CA 0.665 45.954 45.100 0.316 0.000 0.771 18 G HN 0.370 nan 8.290 nan 0.000 0.545 19 L N -0.381 120.941 121.223 0.166 0.000 2.056 19 L HA -0.013 4.312 4.340 -0.024 0.000 0.207 19 L C 3.159 180.263 176.870 0.391 0.000 1.078 19 L CA 0.933 55.859 54.840 0.145 0.000 0.749 19 L CB -0.279 41.696 42.059 -0.139 0.000 0.901 19 L HN 0.132 nan 8.230 nan 0.000 0.433 20 R N -0.235 120.486 120.500 0.368 0.000 2.092 20 R HA -0.188 4.137 4.340 -0.024 0.000 0.231 20 R C 1.897 178.290 176.300 0.156 0.000 1.119 20 R CA 1.685 57.927 56.100 0.237 0.000 0.970 20 R CB -0.346 29.969 30.300 0.025 0.000 0.864 20 R HN 0.339 nan 8.270 nan 0.000 0.440 21 D N 0.574 121.007 120.400 0.055 0.000 2.097 21 D HA -0.161 4.464 4.640 -0.024 0.000 0.195 21 D C 1.641 178.055 176.300 0.189 0.000 0.989 21 D CA 0.850 54.888 54.000 0.063 0.000 0.827 21 D CB 0.053 40.870 40.800 0.029 0.000 0.966 21 D HN 0.023 nan 8.370 nan 0.000 0.456 22 I N -0.320 120.331 120.570 0.135 0.000 2.394 22 I HA -0.130 4.025 4.170 -0.024 0.000 0.251 22 I C 1.742 177.963 176.117 0.173 0.000 1.136 22 I CA 0.979 62.317 61.300 0.064 0.000 1.425 22 I CB -0.517 37.349 38.000 -0.223 0.000 1.079 22 I HN 0.166 nan 8.210 nan 0.000 0.425 23 Y N -0.266 120.125 120.300 0.152 0.000 2.145 23 Y HA -0.367 4.168 4.550 -0.025 0.000 0.286 23 Y C 2.532 178.495 175.900 0.106 0.000 1.145 23 Y CA 2.393 60.587 58.100 0.157 0.000 1.148 23 Y CB -0.694 37.878 38.460 0.186 0.000 0.981 23 Y HN 0.351 nan 8.280 nan 0.000 0.507 24 Y N 0.241 120.655 120.300 0.191 0.000 2.165 24 Y HA -0.286 4.254 4.550 -0.016 0.000 0.286 24 Y C 2.377 178.287 175.900 0.017 0.000 1.155 24 Y CA 1.796 59.940 58.100 0.074 0.000 1.164 24 Y CB -0.812 37.680 38.460 0.052 0.000 0.978 24 Y HN 0.162 nan 8.280 nan 0.000 0.513 25 A N 0.475 123.384 122.820 0.149 0.000 1.902 25 A HA -0.189 4.116 4.320 -0.024 0.000 0.217 25 A C 2.092 179.637 177.584 -0.065 0.000 1.181 25 A CA 1.872 53.942 52.037 0.056 0.000 0.623 25 A CB -0.650 18.473 19.000 0.206 0.000 0.818 25 A HN 0.558 nan 8.150 nan 0.000 0.443 26 E N 0.008 120.172 120.200 -0.059 0.000 2.085 26 E HA -0.202 4.134 4.350 -0.024 0.000 0.194 26 E C 2.192 178.680 176.600 -0.187 0.000 0.994 26 E CA 1.216 57.559 56.400 -0.096 0.000 0.801 26 E CB -0.389 29.251 29.700 -0.101 0.000 0.743 26 E HN 0.648 nan 8.360 nan 0.000 0.453 27 Q N 0.371 119.996 119.800 -0.292 0.000 2.084 27 Q HA -0.137 4.189 4.340 -0.024 0.000 0.202 27 Q C 2.124 177.959 176.000 -0.274 0.000 0.978 27 Q CA 0.981 56.608 55.803 -0.294 0.000 0.844 27 Q CB -0.190 28.359 28.738 -0.315 0.000 0.898 27 Q HN 0.329 nan 8.270 nan 0.000 0.426 28 Q N 0.305 119.884 119.800 -0.369 0.000 2.124 28 Q HA -0.042 4.284 4.340 -0.024 0.000 0.202 28 Q C 2.246 178.152 176.000 -0.156 0.000 0.977 28 Q CA 0.818 56.439 55.803 -0.303 0.000 0.850 28 Q CB -0.251 28.265 28.738 -0.371 0.000 0.901 28 Q HN 0.449 nan 8.270 nan 0.000 0.429 29 I N 1.038 121.538 120.570 -0.117 0.000 2.226 29 I HA -0.260 3.896 4.170 -0.024 0.000 0.245 29 I C 2.422 178.507 176.117 -0.054 0.000 1.100 29 I CA 1.690 62.957 61.300 -0.054 0.000 1.374 29 I CB -0.522 37.472 38.000 -0.011 0.000 1.057 29 I HN 0.278 nan 8.210 nan 0.000 0.413 30 T N -1.601 112.907 114.554 -0.077 0.000 2.929 30 T HA -0.154 4.181 4.350 -0.024 0.000 0.271 30 T C 1.739 176.403 174.700 -0.060 0.000 1.085 30 T CA 1.042 63.104 62.100 -0.062 0.000 1.125 30 T CB -0.207 68.615 68.868 -0.076 0.000 0.874 30 T HN 0.334 nan 8.240 nan 0.000 0.494 31 K N 0.731 121.085 120.400 -0.076 0.000 2.211 31 K HA 0.394 4.699 4.320 -0.024 0.000 0.201 31 K C 2.715 179.285 176.600 -0.050 0.000 1.052 31 K CA 0.779 57.028 56.287 -0.064 0.000 0.973 31 K CB -0.141 32.312 32.500 -0.079 0.000 0.766 31 K HN 0.405 nan 8.250 nan 0.000 0.466 32 A N 1.214 124.004 122.820 -0.051 0.000 1.930 32 A HA -0.006 4.299 4.320 -0.024 0.000 0.215 32 A C 2.041 179.606 177.584 -0.032 0.000 1.176 32 A CA 0.746 52.760 52.037 -0.039 0.000 0.632 32 A CB -0.451 18.527 19.000 -0.037 0.000 0.819 32 A HN 0.104 nan 8.150 nan 0.000 0.445 33 L N -0.351 120.854 121.223 -0.030 0.000 2.042 33 L HA -0.136 4.190 4.340 -0.024 0.000 0.210 33 L C -0.572 176.282 176.870 -0.027 0.000 1.076 33 L CA 1.560 56.383 54.840 -0.028 0.000 0.749 33 L CB -1.201 40.850 42.059 -0.014 0.000 0.893 33 L HN 0.236 nan 8.230 nan 0.000 0.432 34 P HA -0.192 nan 4.420 nan 0.000 0.218 34 P C 1.176 178.463 177.300 -0.021 0.000 1.148 34 P CA 1.426 64.514 63.100 -0.020 0.000 0.822 34 P CB 0.035 31.723 31.700 -0.020 0.000 0.784 35 K N -1.185 119.201 120.400 -0.023 0.000 2.057 35 K HA -0.026 4.280 4.320 -0.024 0.000 0.206 35 K C 2.207 178.793 176.600 -0.024 0.000 1.050 35 K CA 1.285 57.559 56.287 -0.022 0.000 0.935 35 K CB -0.482 32.005 32.500 -0.021 0.000 0.715 35 K HN 0.136 nan 8.250 nan 0.000 0.439 36 M N 0.611 120.194 119.600 -0.029 0.000 2.117 36 M HA -0.162 4.303 4.480 -0.024 0.000 0.262 36 M C 2.240 178.518 176.300 -0.036 0.000 1.065 36 M CA 1.622 56.900 55.300 -0.036 0.000 1.114 36 M CB -0.377 32.193 32.600 -0.050 0.000 1.361 36 M HN 0.137 nan 8.290 nan 0.000 0.408 37 I N -0.049 120.500 120.570 -0.035 0.000 2.179 37 I HA -0.296 3.860 4.170 -0.024 0.000 0.242 37 I C 2.464 178.568 176.117 -0.021 0.000 1.088 37 I CA 1.429 62.711 61.300 -0.029 0.000 1.357 37 I CB -0.445 37.542 38.000 -0.022 0.000 1.051 37 I HN 0.283 nan 8.210 nan 0.000 0.409 38 E N 1.309 121.498 120.200 -0.018 0.000 2.085 38 E HA -0.283 4.052 4.350 -0.024 0.000 0.194 38 E C 2.095 178.687 176.600 -0.015 0.000 0.994 38 E CA 1.794 58.186 56.400 -0.015 0.000 0.801 38 E CB -0.201 29.491 29.700 -0.014 0.000 0.743 38 E HN 0.483 nan 8.360 nan 0.000 0.453 39 Q N -0.133 119.657 119.800 -0.017 0.000 2.230 39 Q HA 0.144 4.470 4.340 -0.024 0.000 0.202 39 Q C 0.339 176.329 176.000 -0.016 0.000 0.963 39 Q CA 0.718 56.511 55.803 -0.016 0.000 0.866 39 Q CB -0.060 28.668 28.738 -0.017 0.000 0.931 39 Q HN 0.303 nan 8.270 nan 0.000 0.452 40 A N 0.397 123.205 122.820 -0.020 0.000 2.450 40 A HA 0.134 4.440 4.320 -0.024 0.000 0.255 40 A C 0.696 178.271 177.584 -0.014 0.000 1.096 40 A CA -0.013 52.012 52.037 -0.020 0.000 0.778 40 A CB 0.583 19.567 19.000 -0.027 0.000 1.031 40 A HN 0.134 nan 8.150 nan 0.000 0.494 41 T N 1.533 116.080 114.554 -0.012 0.000 2.983 41 T HA -0.002 4.334 4.350 -0.024 0.000 0.250 41 T C 1.150 175.846 174.700 -0.007 0.000 1.037 41 T CA 0.323 62.418 62.100 -0.008 0.000 1.142 41 T CB -0.187 68.677 68.868 -0.007 0.000 0.876 41 T HN 0.775 nan 8.240 nan 0.000 0.455 42 N N 2.099 120.795 118.700 -0.007 0.000 2.447 42 N HA -0.035 4.690 4.740 -0.024 0.000 0.263 42 N C 1.162 176.670 175.510 -0.004 0.000 1.226 42 N CA -0.099 52.949 53.050 -0.005 0.000 0.906 42 N CB 1.042 39.526 38.487 -0.004 0.000 1.060 42 N HN 0.225 nan 8.380 nan 0.000 0.468 43 R N 3.384 123.883 120.500 -0.001 0.000 2.148 43 R HA 0.012 4.338 4.340 -0.024 0.000 0.223 43 R C 0.850 177.152 176.300 0.003 0.000 1.088 43 R CA 1.223 57.323 56.100 0.000 0.000 0.985 43 R CB -0.162 30.139 30.300 0.001 0.000 0.880 43 R HN 0.463 nan 8.270 nan 0.000 0.451 44 D N 0.551 120.955 120.400 0.005 0.000 2.183 44 D HA -0.088 4.538 4.640 -0.024 0.000 0.203 44 D C 1.722 178.029 176.300 0.011 0.000 0.969 44 D CA 0.906 54.913 54.000 0.011 0.000 0.842 44 D CB -0.099 40.708 40.800 0.012 0.000 0.957 44 D HN 0.180 nan 8.370 nan 0.000 0.484 45 L N 0.646 121.869 121.223 0.000 0.000 2.027 45 L HA -0.106 4.220 4.340 -0.024 0.000 0.206 45 L C 2.320 179.175 176.870 -0.024 0.000 1.074 45 L CA 1.647 56.478 54.840 -0.015 0.000 0.745 45 L CB -0.904 41.142 42.059 -0.022 0.000 0.898 45 L HN -0.105 nan 8.230 nan 0.000 0.433 46 S N -1.213 114.478 115.700 -0.016 0.000 2.355 46 S HA -0.226 4.229 4.470 -0.024 0.000 0.222 46 S C 1.931 176.529 174.600 -0.004 0.000 1.031 46 S CA 1.487 59.678 58.200 -0.016 0.000 0.993 46 S CB -0.265 62.927 63.200 -0.012 0.000 0.859 46 S HN 0.674 nan 8.310 nan 0.000 0.453 47 Q N 0.060 119.864 119.800 0.007 0.000 2.167 47 Q HA 0.011 4.336 4.340 -0.024 0.000 0.202 47 Q C 2.370 178.394 176.000 0.040 0.000 0.970 47 Q CA 1.223 57.037 55.803 0.018 0.000 0.855 47 Q CB -0.600 28.147 28.738 0.015 0.000 0.911 47 Q HN 0.698 nan 8.270 nan 0.000 0.438 48 G N 1.031 109.860 108.800 0.049 0.000 2.404 48 G HA2 -0.206 3.740 3.960 -0.024 0.000 0.215 48 G HA3 -0.206 3.740 3.960 -0.024 0.000 0.215 48 G C 1.388 176.408 174.900 0.200 0.000 1.174 48 G CA 0.414 45.584 45.100 0.117 0.000 0.780 48 G HN 0.175 nan 8.290 nan 0.000 0.537 49 L N 0.583 121.811 121.223 0.007 0.000 2.131 49 L HA -0.076 4.250 4.340 -0.024 0.000 0.210 49 L C 3.140 180.042 176.870 0.055 0.000 1.092 49 L CA 1.321 56.105 54.840 -0.093 0.000 0.759 49 L CB -0.650 41.311 42.059 -0.162 0.000 0.903 49 L HN 0.169 nan 8.230 nan 0.000 0.435 50 T N -1.354 113.228 114.554 0.046 0.000 2.746 50 T HA -0.221 4.114 4.350 -0.024 0.000 0.267 50 T C 2.167 176.906 174.700 0.067 0.000 1.039 50 T CA 1.751 63.876 62.100 0.043 0.000 1.142 50 T CB -0.157 68.726 68.868 0.024 0.000 0.866 50 T HN 0.289 nan 8.240 nan 0.000 0.444 51 S N 0.218 115.972 115.700 0.090 0.000 2.370 51 S HA -0.201 4.255 4.470 -0.024 0.000 0.226 51 S C 1.911 176.553 174.600 0.070 0.000 1.033 51 S CA 1.186 59.426 58.200 0.066 0.000 1.011 51 S CB -0.505 62.726 63.200 0.052 0.000 0.852 51 S HN 0.619 nan 8.310 nan 0.000 0.457 52 H N 0.022 119.088 119.070 -0.006 0.000 2.353 52 H HA -0.115 4.427 4.556 -0.024 0.000 0.298 52 H C 2.198 177.521 175.328 -0.007 0.000 1.103 52 H CA 1.749 57.794 56.048 -0.005 0.000 1.293 52 H CB -0.355 29.407 29.762 -0.000 0.000 1.372 52 H HN 0.350 nan 8.280 nan 0.000 0.501 53 L N 1.651 122.949 121.223 0.126 0.000 2.046 53 L HA -0.139 4.187 4.340 -0.024 0.000 0.208 53 L C 2.057 178.944 176.870 0.027 0.000 1.077 53 L CA 1.606 56.479 54.840 0.055 0.000 0.747 53 L CB -0.451 41.627 42.059 0.031 0.000 0.896 53 L HN 0.157 nan 8.230 nan 0.000 0.432 54 E N -0.744 119.471 120.200 0.024 0.000 2.077 54 E HA -0.271 4.065 4.350 -0.024 0.000 0.193 54 E C 2.058 178.658 176.600 -0.000 0.000 0.989 54 E CA 1.233 57.637 56.400 0.008 0.000 0.800 54 E CB -0.097 29.607 29.700 0.006 0.000 0.746 54 E HN 0.456 nan 8.360 nan 0.000 0.452 55 E N 0.351 120.547 120.200 -0.006 0.000 2.077 55 E HA -0.134 4.201 4.350 -0.024 0.000 0.193 55 E C 1.977 178.571 176.600 -0.011 0.000 0.989 55 E CA 1.545 57.931 56.400 -0.024 0.000 0.800 55 E CB -0.245 29.418 29.700 -0.062 0.000 0.746 55 E HN 0.104 nan 8.360 nan 0.000 0.452 56 T N 0.588 115.145 114.554 0.005 0.000 2.788 56 T HA -0.175 4.160 4.350 -0.024 0.000 0.268 56 T C 1.747 176.440 174.700 -0.012 0.000 1.044 56 T CA 1.479 63.584 62.100 0.007 0.000 1.139 56 T CB -0.227 68.651 68.868 0.016 0.000 0.867 56 T HN 0.267 nan 8.240 nan 0.000 0.454 57 Q N 0.691 120.483 119.800 -0.013 0.000 2.096 57 Q HA -0.105 4.221 4.340 -0.024 0.000 0.204 57 Q C 2.394 178.392 176.000 -0.003 0.000 0.982 57 Q CA 1.382 57.175 55.803 -0.018 0.000 0.850 57 Q CB -0.136 28.595 28.738 -0.011 0.000 0.901 57 Q HN 0.470 nan 8.270 nan 0.000 0.422 58 K N 0.059 120.462 120.400 0.005 0.000 2.097 58 K HA -0.134 4.172 4.320 -0.024 0.000 0.205 58 K C 2.190 178.812 176.600 0.036 0.000 1.050 58 K CA 0.882 57.181 56.287 0.020 0.000 0.938 58 K CB 0.039 32.545 32.500 0.010 0.000 0.718 58 K HN 0.189 nan 8.250 nan 0.000 0.442 59 Q N 0.736 120.549 119.800 0.022 0.000 2.096 59 Q HA -0.152 4.173 4.340 -0.024 0.000 0.204 59 Q C 2.207 178.250 176.000 0.072 0.000 0.982 59 Q CA 1.412 57.240 55.803 0.042 0.000 0.850 59 Q CB -0.269 28.496 28.738 0.045 0.000 0.901 59 Q HN 0.423 nan 8.270 nan 0.000 0.422 60 I N 0.782 121.362 120.570 0.017 0.000 2.226 60 I HA -0.255 3.901 4.170 -0.024 0.000 0.245 60 I C 2.152 178.331 176.117 0.103 0.000 1.100 60 I CA 1.112 62.400 61.300 -0.021 0.000 1.374 60 I CB -0.250 37.652 38.000 -0.164 0.000 1.057 60 I HN 0.231 nan 8.210 nan 0.000 0.413 61 E N 0.593 120.838 120.200 0.076 0.000 2.110 61 E HA -0.215 4.121 4.350 -0.024 0.000 0.193 61 E C 2.350 179.005 176.600 0.092 0.000 0.988 61 E CA 0.987 57.439 56.400 0.088 0.000 0.804 61 E CB -0.057 29.685 29.700 0.069 0.000 0.745 61 E HN 0.428 nan 8.360 nan 0.000 0.458 62 R N 0.408 120.979 120.500 0.117 0.000 2.073 62 R HA -0.098 4.228 4.340 -0.024 0.000 0.234 62 R C 2.499 178.773 176.300 -0.044 0.000 1.134 62 R CA 0.966 57.142 56.100 0.127 0.000 0.952 62 R CB -0.375 30.103 30.300 0.297 0.000 0.850 62 R HN 0.189 nan 8.270 nan 0.000 0.433 63 L N 0.803 122.105 121.223 0.132 0.000 2.083 63 L HA -0.200 4.126 4.340 -0.024 0.000 0.209 63 L C 1.805 178.842 176.870 0.279 0.000 1.083 63 L CA 1.067 56.049 54.840 0.236 0.000 0.752 63 L CB -0.457 41.931 42.059 0.549 0.000 0.899 63 L HN 0.141 nan 8.230 nan 0.000 0.433 64 D N -0.432 120.131 120.400 0.272 0.000 2.123 64 D HA -0.190 4.435 4.640 -0.024 0.000 0.196 64 D C 2.351 178.664 176.300 0.023 0.000 0.992 64 D CA 1.006 55.117 54.000 0.186 0.000 0.833 64 D CB -0.096 40.786 40.800 0.137 0.000 0.954 64 D HN 0.302 nan 8.370 nan 0.000 0.455 65 Q N 0.279 119.983 119.800 -0.160 0.000 2.119 65 Q HA -0.066 4.260 4.340 -0.024 0.000 0.201 65 Q C 2.544 178.290 176.000 -0.424 0.000 0.972 65 Q CA 0.448 56.039 55.803 -0.354 0.000 0.847 65 Q CB -0.508 27.818 28.738 -0.687 0.000 0.903 65 Q HN 0.239 nan 8.270 nan 0.000 0.433 66 V N 0.561 120.175 119.914 -0.501 0.000 2.295 66 V HA -0.238 3.868 4.120 -0.024 0.000 0.246 66 V C 2.073 177.956 176.094 -0.352 0.000 1.049 66 V CA 1.681 63.722 62.300 -0.432 0.000 1.024 66 V CB -0.714 30.857 31.823 -0.419 0.000 0.648 66 V HN 0.158 nan 8.190 nan 0.000 0.447 67 F N 0.481 120.327 119.950 -0.173 0.000 2.171 67 F HA -0.149 4.361 4.527 -0.028 0.000 0.300 67 F C 2.371 178.091 175.800 -0.133 0.000 1.090 67 F CA 1.607 59.513 58.000 -0.155 0.000 1.293 67 F CB -0.519 38.364 39.000 -0.194 0.000 1.013 67 F HN 0.052 nan 8.300 nan 0.000 0.486 68 K N 0.337 120.761 120.400 0.040 0.000 2.032 68 K HA -0.213 4.093 4.320 -0.024 0.000 0.209 68 K C 1.973 178.554 176.600 -0.030 0.000 1.048 68 K CA 1.645 57.930 56.287 -0.003 0.000 0.927 68 K CB -0.251 32.235 32.500 -0.022 0.000 0.712 68 K HN 0.229 nan 8.250 nan 0.000 0.441 69 K N 0.636 120.989 120.400 -0.078 0.000 2.209 69 K HA -0.075 4.231 4.320 -0.024 0.000 0.204 69 K C 1.882 178.428 176.600 -0.090 0.000 1.048 69 K CA 0.902 57.144 56.287 -0.076 0.000 0.940 69 K CB 0.005 32.447 32.500 -0.096 0.000 0.729 69 K HN 0.121 nan 8.250 nan 0.000 0.451 70 L N -0.332 120.819 121.223 -0.120 0.000 2.492 70 L HA 0.086 4.411 4.340 -0.024 0.000 0.223 70 L C 0.966 177.826 176.870 -0.018 0.000 1.132 70 L CA 0.275 55.053 54.840 -0.105 0.000 0.850 70 L CB -0.185 41.785 42.059 -0.150 0.000 0.966 70 L HN 0.371 nan 8.230 nan 0.000 0.454 71 G N 0.664 109.466 108.800 0.003 0.000 2.246 71 G HA2 -0.218 3.727 3.960 -0.024 0.000 0.273 71 G HA3 -0.218 3.727 3.960 -0.024 0.000 0.273 71 G C -0.037 174.885 174.900 0.036 0.000 1.055 71 G CA -0.000 45.111 45.100 0.019 0.000 0.851 71 G HN 0.363 nan 8.290 nan 0.000 0.500 72 Q N -0.763 119.083 119.800 0.078 0.000 2.389 72 Q HA 0.396 4.721 4.340 -0.024 0.000 0.277 72 Q C 0.037 176.067 176.000 0.050 0.000 1.082 72 Q CA -0.808 55.051 55.803 0.093 0.000 0.810 72 Q CB 1.790 30.625 28.738 0.163 0.000 1.374 72 Q HN 0.453 nan 8.270 nan 0.000 0.422 73 K N 2.172 122.517 120.400 -0.092 0.000 2.326 73 K HA 0.151 4.457 4.320 -0.024 0.000 0.275 73 K C -1.530 174.663 176.600 -0.678 0.000 1.018 73 K CA -1.322 54.792 56.287 -0.288 0.000 0.962 73 K CB 0.701 33.070 32.500 -0.219 0.000 0.953 73 K HN 0.257 nan 8.250 nan 0.000 0.475 74 P HA -0.088 nan 4.420 nan 0.000 0.231 74 P C -0.069 176.608 177.300 -1.038 0.000 1.168 74 P CA 0.527 62.353 63.100 -2.123 0.000 0.779 74 P CB 0.212 30.372 31.700 -2.567 0.000 0.844 75 S N -0.832 114.521 115.700 -0.578 0.000 2.600 75 S HA 0.495 4.951 4.470 -0.024 0.000 0.265 75 S C 1.264 175.720 174.600 -0.240 0.000 1.325 75 S CA 0.396 58.429 58.200 -0.278 0.000 1.002 75 S CB 0.481 63.572 63.200 -0.181 0.000 0.921 75 S HN 0.308 nan 8.310 nan 0.000 0.554 76 G N -0.810 107.883 108.800 -0.178 0.000 2.318 76 G HA2 -0.048 3.898 3.960 -0.024 0.000 0.172 76 G HA3 -0.048 3.898 3.960 -0.024 0.000 0.172 76 G C -0.360 174.393 174.900 -0.245 0.000 1.002 76 G CA -0.096 44.879 45.100 -0.209 0.000 0.697 76 G HN 1.204 nan 8.290 nan 0.000 0.483 77 V N 1.232 121.010 119.914 -0.227 0.000 2.623 77 V HA 0.607 4.713 4.120 -0.024 0.000 0.304 77 V C -0.728 175.154 176.094 -0.353 0.000 1.054 77 V CA -1.213 60.906 62.300 -0.302 0.000 0.882 77 V CB 1.838 33.405 31.823 -0.427 0.000 1.002 77 V HN 0.242 nan 8.190 nan 0.000 0.424 78 N N 1.345 119.751 118.700 -0.489 0.000 2.489 78 N HA 0.506 5.232 4.740 -0.024 0.000 0.284 78 N C -0.706 174.454 175.510 -0.583 0.000 1.158 78 N CA -0.370 52.092 53.050 -0.979 0.000 0.965 78 N CB 1.622 39.603 38.487 -0.843 0.000 1.195 78 N HN 0.774 nan 8.380 nan 0.000 0.506 79 C N 3.345 122.307 119.300 -0.562 0.000 2.301 79 C HA 0.478 4.924 4.460 -0.024 0.000 0.313 79 C C -1.482 173.501 174.990 -0.012 0.000 1.121 79 C CA -1.918 57.070 59.018 -0.050 0.000 1.507 79 C CB -0.264 27.622 27.740 0.243 0.000 1.975 79 C HN 0.637 nan 8.230 nan 0.000 0.425 80 P HA -0.063 nan 4.420 nan 0.000 0.220 80 P C 1.500 178.761 177.300 -0.065 0.000 1.148 80 P CA 1.707 64.790 63.100 -0.028 0.000 0.803 80 P CB 0.177 31.869 31.700 -0.014 0.000 0.782 81 A N -0.481 122.260 122.820 -0.133 0.000 1.858 81 A HA -0.187 4.118 4.320 -0.024 0.000 0.216 81 A C 2.169 179.518 177.584 -0.391 0.000 1.190 81 A CA 1.508 53.342 52.037 -0.338 0.000 0.617 81 A CB -1.597 17.005 19.000 -0.662 0.000 0.827 81 A HN 0.137 nan 8.150 nan 0.000 0.443 82 I N 0.171 120.545 120.570 -0.327 0.000 2.394 82 I HA -0.180 3.975 4.170 -0.024 0.000 0.251 82 I C 1.451 177.540 176.117 -0.048 0.000 1.136 82 I CA 1.618 62.823 61.300 -0.159 0.000 1.425 82 I CB -0.296 37.708 38.000 0.007 0.000 1.079 82 I HN 0.248 nan 8.210 nan 0.000 0.425 83 D N 0.212 120.623 120.400 0.018 0.000 2.144 83 D HA -0.117 4.508 4.640 -0.024 0.000 0.199 83 D C 2.210 178.504 176.300 -0.010 0.000 0.984 83 D CA 1.455 55.478 54.000 0.039 0.000 0.834 83 D CB -0.615 40.229 40.800 0.074 0.000 0.955 83 D HN 0.474 nan 8.370 nan 0.000 0.465 84 G N 0.460 109.235 108.800 -0.041 0.000 2.402 84 G HA2 -0.162 3.783 3.960 -0.024 0.000 0.216 84 G HA3 -0.162 3.783 3.960 -0.024 0.000 0.216 84 G C 1.803 176.674 174.900 -0.049 0.000 1.162 84 G CA 0.181 45.255 45.100 -0.044 0.000 0.777 84 G HN 0.238 nan 8.290 nan 0.000 0.539 85 L N 0.046 121.224 121.223 -0.076 0.000 2.042 85 L HA -0.044 4.281 4.340 -0.024 0.000 0.210 85 L C 2.817 179.669 176.870 -0.031 0.000 1.076 85 L CA 0.908 55.715 54.840 -0.055 0.000 0.749 85 L CB -0.269 41.747 42.059 -0.071 0.000 0.893 85 L HN 0.199 nan 8.230 nan 0.000 0.432 86 I N -0.177 120.376 120.570 -0.029 0.000 2.353 86 I HA -0.252 3.903 4.170 -0.024 0.000 0.248 86 I C 2.643 178.750 176.117 -0.016 0.000 1.119 86 I CA 1.115 62.403 61.300 -0.020 0.000 1.417 86 I CB -0.265 37.722 38.000 -0.021 0.000 1.078 86 I HN 0.316 nan 8.210 nan 0.000 0.421 87 K N 1.060 121.452 120.400 -0.014 0.000 2.148 87 K HA -0.223 4.083 4.320 -0.024 0.000 0.204 87 K C 1.905 178.498 176.600 -0.011 0.000 1.050 87 K CA 1.613 57.894 56.287 -0.010 0.000 0.942 87 K CB -0.277 32.219 32.500 -0.005 0.000 0.724 87 K HN 0.114 nan 8.250 nan 0.000 0.446 88 E N 1.784 121.976 120.200 -0.014 0.000 2.058 88 E HA -0.181 4.155 4.350 -0.024 0.000 0.194 88 E C 1.959 178.553 176.600 -0.010 0.000 0.997 88 E CA 1.909 58.301 56.400 -0.012 0.000 0.801 88 E CB -0.389 29.302 29.700 -0.014 0.000 0.746 88 E HN 0.415 nan 8.360 nan 0.000 0.450 89 A N 0.488 123.302 122.820 -0.011 0.000 1.902 89 A HA -0.218 4.088 4.320 -0.024 0.000 0.217 89 A C 2.180 179.758 177.584 -0.011 0.000 1.181 89 A CA 1.988 54.018 52.037 -0.011 0.000 0.623 89 A CB -0.983 18.010 19.000 -0.012 0.000 0.818 89 A HN 0.422 nan 8.150 nan 0.000 0.443 90 D N -0.135 120.258 120.400 -0.012 0.000 2.097 90 D HA -0.188 4.438 4.640 -0.024 0.000 0.195 90 D C 2.124 178.419 176.300 -0.009 0.000 0.989 90 D CA 1.634 55.628 54.000 -0.011 0.000 0.827 90 D CB -0.251 40.542 40.800 -0.010 0.000 0.966 90 D HN 0.756 nan 8.370 nan 0.000 0.456 91 E N -0.982 119.213 120.200 -0.008 0.000 2.106 91 E HA -0.123 4.212 4.350 -0.024 0.000 0.192 91 E C 1.805 178.401 176.600 -0.006 0.000 0.984 91 E CA 1.358 57.754 56.400 -0.006 0.000 0.806 91 E CB -0.492 29.204 29.700 -0.005 0.000 0.750 91 E HN 0.083 nan 8.360 nan 0.000 0.458 92 T N 1.182 115.732 114.554 -0.007 0.000 2.746 92 T HA -0.084 4.252 4.350 -0.024 0.000 0.267 92 T C 2.061 176.756 174.700 -0.007 0.000 1.039 92 T CA 1.502 63.598 62.100 -0.007 0.000 1.142 92 T CB -0.353 68.511 68.868 -0.007 0.000 0.866 92 T HN 0.415 nan 8.240 nan 0.000 0.444 93 A N 1.387 124.202 122.820 -0.008 0.000 1.940 93 A HA 0.043 4.349 4.320 -0.024 0.000 0.219 93 A C 2.572 180.152 177.584 -0.007 0.000 1.176 93 A CA 1.857 53.888 52.037 -0.009 0.000 0.631 93 A CB -1.293 17.700 19.000 -0.011 0.000 0.814 93 A HN 0.528 nan 8.150 nan 0.000 0.446 94 G N -0.922 107.874 108.800 -0.007 0.000 2.509 94 G HA2 -0.076 3.870 3.960 -0.024 0.000 0.218 94 G HA3 -0.076 3.870 3.960 -0.024 0.000 0.218 94 G C 1.204 176.101 174.900 -0.005 0.000 1.124 94 G CA 0.807 45.904 45.100 -0.006 0.000 0.776 94 G HN 0.688 nan 8.290 nan 0.000 0.547 95 E N -0.670 119.527 120.200 -0.005 0.000 2.474 95 E HA 0.226 4.562 4.350 -0.024 0.000 0.195 95 E C 0.087 176.685 176.600 -0.004 0.000 1.039 95 E CA -0.280 56.117 56.400 -0.004 0.000 0.881 95 E CB 0.565 30.262 29.700 -0.004 0.000 0.970 95 E HN 0.370 nan 8.360 nan 0.000 0.486 96 I N 0.682 121.249 120.570 -0.005 0.000 2.359 96 I HA 0.188 4.343 4.170 -0.024 0.000 0.294 96 I C 0.751 176.866 176.117 -0.004 0.000 0.987 96 I CA -0.320 60.977 61.300 -0.005 0.000 1.225 96 I CB 1.742 39.739 38.000 -0.005 0.000 1.366 96 I HN -0.043 nan 8.210 nan 0.000 0.466 97 A N 4.284 127.102 122.820 -0.004 0.000 2.267 97 A HA 0.095 4.400 4.320 -0.024 0.000 0.213 97 A C 0.427 178.008 177.584 -0.003 0.000 1.192 97 A CA 0.318 52.353 52.037 -0.003 0.000 0.851 97 A CB -0.027 18.971 19.000 -0.003 0.000 0.881 97 A HN 0.749 nan 8.150 nan 0.000 0.494 98 D N -0.703 119.695 120.400 -0.004 0.000 2.780 98 D HA 0.228 4.854 4.640 -0.024 0.000 0.242 98 D C 0.031 176.329 176.300 -0.004 0.000 1.135 98 D CA -0.454 53.544 54.000 -0.003 0.000 0.859 98 D CB 1.281 42.079 40.800 -0.003 0.000 1.530 98 D HN -0.161 nan 8.370 nan 0.000 0.493 99 K N 1.453 121.851 120.400 -0.004 0.000 2.148 99 K HA -0.032 4.274 4.320 -0.024 0.000 0.204 99 K C 1.695 178.291 176.600 -0.005 0.000 1.050 99 K CA 1.024 57.308 56.287 -0.005 0.000 0.942 99 K CB -0.222 32.275 32.500 -0.005 0.000 0.724 99 K HN 0.450 nan 8.250 nan 0.000 0.446 100 T N 1.466 116.018 114.554 -0.004 0.000 2.777 100 T HA -0.063 4.272 4.350 -0.024 0.000 0.266 100 T C 2.112 176.810 174.700 -0.004 0.000 1.040 100 T CA 1.004 63.102 62.100 -0.003 0.000 1.141 100 T CB -0.109 68.758 68.868 -0.002 0.000 0.868 100 T HN -0.096 nan 8.240 nan 0.000 0.444 101 V N 1.655 121.567 119.914 -0.004 0.000 2.343 101 V HA -0.094 4.011 4.120 -0.024 0.000 0.247 101 V C 2.383 178.474 176.094 -0.005 0.000 1.051 101 V CA 1.174 63.472 62.300 -0.004 0.000 1.036 101 V CB -0.679 31.142 31.823 -0.003 0.000 0.654 101 V HN 0.327 nan 8.190 nan 0.000 0.451 102 L N 0.522 121.742 121.223 -0.006 0.000 2.046 102 L HA -0.166 4.160 4.340 -0.024 0.000 0.208 102 L C 2.014 178.878 176.870 -0.010 0.000 1.077 102 L CA 2.066 56.901 54.840 -0.008 0.000 0.747 102 L CB -0.928 41.126 42.059 -0.009 0.000 0.896 102 L HN 0.276 nan 8.230 nan 0.000 0.432 103 D N -0.117 120.277 120.400 -0.010 0.000 2.117 103 D HA -0.138 4.488 4.640 -0.024 0.000 0.197 103 D C 2.232 178.527 176.300 -0.010 0.000 0.987 103 D CA 1.487 55.480 54.000 -0.012 0.000 0.829 103 D CB -0.218 40.577 40.800 -0.009 0.000 0.961 103 D HN 0.498 nan 8.370 nan 0.000 0.460 104 A N 0.938 123.754 122.820 -0.006 0.000 1.902 104 A HA -0.081 4.224 4.320 -0.024 0.000 0.217 104 A C 2.305 179.887 177.584 -0.004 0.000 1.181 104 A CA 2.321 54.356 52.037 -0.003 0.000 0.623 104 A CB -0.756 18.243 19.000 -0.001 0.000 0.818 104 A HN 0.241 nan 8.150 nan 0.000 0.443 105 A N -0.085 122.732 122.820 -0.006 0.000 1.898 105 A HA -0.064 4.241 4.320 -0.024 0.000 0.216 105 A C 2.115 179.694 177.584 -0.009 0.000 1.181 105 A CA 1.456 53.489 52.037 -0.006 0.000 0.620 105 A CB -0.626 18.369 19.000 -0.007 0.000 0.819 105 A HN 0.497 nan 8.150 nan 0.000 0.442 106 I N -0.393 120.168 120.570 -0.014 0.000 2.163 106 I HA -0.261 3.895 4.170 -0.024 0.000 0.243 106 I C 2.376 178.478 176.117 -0.025 0.000 1.085 106 I CA 1.389 62.675 61.300 -0.023 0.000 1.347 106 I CB -0.432 37.549 38.000 -0.031 0.000 1.044 106 I HN 0.164 nan 8.210 nan 0.000 0.408 107 V N 1.006 120.909 119.914 -0.018 0.000 2.287 107 V HA -0.327 3.779 4.120 -0.024 0.000 0.248 107 V C 2.706 178.805 176.094 0.008 0.000 1.053 107 V CA 2.136 64.430 62.300 -0.010 0.000 1.027 107 V CB -1.046 30.777 31.823 -0.000 0.000 0.646 107 V HN 0.524 nan 8.190 nan 0.000 0.447 108 A N 0.148 122.973 122.820 0.009 0.000 1.902 108 A HA -0.261 4.044 4.320 -0.024 0.000 0.217 108 A C 2.022 179.618 177.584 0.021 0.000 1.181 108 A CA 2.305 54.352 52.037 0.016 0.000 0.623 108 A CB -0.823 18.181 19.000 0.006 0.000 0.818 108 A HN 0.701 nan 8.150 nan 0.000 0.443 109 N N -0.099 118.607 118.700 0.010 0.000 2.270 109 N HA 0.033 4.758 4.740 -0.024 0.000 0.181 109 N C 1.879 177.405 175.510 0.026 0.000 1.016 109 N CA 0.886 53.944 53.050 0.013 0.000 0.870 109 N CB -0.210 38.277 38.487 -0.000 0.000 0.979 109 N HN 0.487 nan 8.380 nan 0.000 0.431 110 A N 1.179 124.007 122.820 0.013 0.000 1.898 110 A HA -0.186 4.120 4.320 -0.024 0.000 0.216 110 A C 2.057 179.688 177.584 0.077 0.000 1.181 110 A CA 1.213 53.260 52.037 0.017 0.000 0.620 110 A CB -0.440 18.528 19.000 -0.053 0.000 0.819 110 A HN 0.270 nan 8.150 nan 0.000 0.442 111 Q N -0.595 119.260 119.800 0.092 0.000 2.124 111 Q HA -0.097 4.228 4.340 -0.024 0.000 0.202 111 Q C 2.393 178.540 176.000 0.245 0.000 0.977 111 Q CA 1.336 57.242 55.803 0.173 0.000 0.850 111 Q CB -0.391 28.444 28.738 0.162 0.000 0.901 111 Q HN 0.693 nan 8.270 nan 0.000 0.429 112 A N 0.295 123.201 122.820 0.144 0.000 1.902 112 A HA -0.141 4.165 4.320 -0.024 0.000 0.217 112 A C 2.327 180.022 177.584 0.186 0.000 1.181 112 A CA 1.310 53.428 52.037 0.135 0.000 0.623 112 A CB -0.695 18.342 19.000 0.062 0.000 0.818 112 A HN 0.212 nan 8.150 nan 0.000 0.443 113 V N 0.639 120.640 119.914 0.145 0.000 2.295 113 V HA -0.236 3.870 4.120 -0.024 0.000 0.246 113 V C 2.552 178.764 176.094 0.196 0.000 1.049 113 V CA 2.160 64.559 62.300 0.164 0.000 1.024 113 V CB -0.774 31.114 31.823 0.108 0.000 0.648 113 V HN 0.559 nan 8.190 nan 0.000 0.447 114 E N -0.720 119.579 120.200 0.164 0.000 2.085 114 E HA -0.216 4.120 4.350 -0.024 0.000 0.194 114 E C 2.148 178.785 176.600 0.062 0.000 0.994 114 E CA 1.319 57.783 56.400 0.106 0.000 0.801 114 E CB -0.537 29.199 29.700 0.060 0.000 0.743 114 E HN 0.691 nan 8.360 nan 0.000 0.453 115 H N -0.664 118.464 119.070 0.098 0.000 2.387 115 H HA -0.137 4.404 4.556 -0.025 0.000 0.299 115 H C 2.037 177.418 175.328 0.089 0.000 1.090 115 H CA 1.434 57.531 56.048 0.081 0.000 1.332 115 H CB -0.229 29.579 29.762 0.076 0.000 1.386 115 H HN 0.218 nan 8.280 nan 0.000 0.516 116 Y N 2.141 122.522 120.300 0.134 0.000 2.114 116 Y HA -0.209 4.324 4.550 -0.028 0.000 0.284 116 Y C 2.337 178.251 175.900 0.023 0.000 1.143 116 Y CA 1.708 59.847 58.100 0.065 0.000 1.135 116 Y CB -0.144 38.347 38.460 0.052 0.000 0.980 116 Y HN 0.175 nan 8.280 nan 0.000 0.499 117 E N -0.014 120.167 120.200 -0.031 0.000 2.077 117 E HA -0.210 4.126 4.350 -0.024 0.000 0.193 117 E C 2.273 178.843 176.600 -0.050 0.000 0.989 117 E CA 1.616 57.954 56.400 -0.103 0.000 0.800 117 E CB -0.289 29.485 29.700 0.123 0.000 0.746 117 E HN 0.541 nan 8.360 nan 0.000 0.452 118 I N 1.279 121.845 120.570 -0.007 0.000 2.226 118 I HA -0.287 3.868 4.170 -0.024 0.000 0.245 118 I C 2.589 178.667 176.117 -0.064 0.000 1.100 118 I CA 0.972 62.267 61.300 -0.008 0.000 1.374 118 I CB -0.326 37.628 38.000 -0.077 0.000 1.057 118 I HN 0.083 nan 8.210 nan 0.000 0.413 119 A N 0.788 123.538 122.820 -0.118 0.000 1.865 119 A HA -0.205 4.101 4.320 -0.024 0.000 0.217 119 A C 2.375 179.801 177.584 -0.264 0.000 1.191 119 A CA 1.507 53.451 52.037 -0.156 0.000 0.623 119 A CB -0.431 18.486 19.000 -0.138 0.000 0.826 119 A HN 0.229 nan 8.150 nan 0.000 0.444 120 R N -1.378 118.862 120.500 -0.432 0.000 2.066 120 R HA -0.093 4.232 4.340 -0.024 0.000 0.232 120 R C 1.981 178.047 176.300 -0.391 0.000 1.131 120 R CA 1.564 57.367 56.100 -0.495 0.000 0.955 120 R CB -1.241 28.646 30.300 -0.688 0.000 0.851 120 R HN 0.677 nan 8.270 nan 0.000 0.432 121 Y N 0.500 120.679 120.300 -0.202 0.000 2.224 121 Y HA -0.104 4.434 4.550 -0.021 0.000 0.289 121 Y C 2.571 178.373 175.900 -0.164 0.000 1.146 121 Y CA 1.411 59.424 58.100 -0.146 0.000 1.182 121 Y CB -1.042 37.360 38.460 -0.096 0.000 0.983 121 Y HN 0.204 nan 8.280 nan 0.000 0.524 122 G N -1.162 107.623 108.800 -0.025 0.000 2.446 122 G HA2 -0.259 3.687 3.960 -0.024 0.000 0.217 122 G HA3 -0.259 3.687 3.960 -0.024 0.000 0.217 122 G C 1.803 176.587 174.900 -0.193 0.000 1.168 122 G CA 1.675 46.725 45.100 -0.082 0.000 0.771 122 G HN 0.339 nan 8.290 nan 0.000 0.551 123 T N 1.324 115.682 114.554 -0.326 0.000 2.708 123 T HA -0.054 4.281 4.350 -0.024 0.000 0.266 123 T C 2.445 176.655 174.700 -0.817 0.000 1.037 123 T CA 1.101 62.814 62.100 -0.645 0.000 1.146 123 T CB -0.230 68.173 68.868 -0.774 0.000 0.865 123 T HN 0.157 nan 8.240 nan 0.000 0.435 124 L N 0.093 121.014 121.223 -0.503 0.000 2.093 124 L HA 0.002 4.328 4.340 -0.024 0.000 0.208 124 L C 2.427 179.267 176.870 -0.050 0.000 1.085 124 L CA 0.974 55.667 54.840 -0.244 0.000 0.755 124 L CB -0.580 41.429 42.059 -0.084 0.000 0.904 124 L HN 0.258 nan 8.230 nan 0.000 0.435 125 I N 0.117 120.663 120.570 -0.040 0.000 2.163 125 I HA -0.322 3.833 4.170 -0.024 0.000 0.243 125 I C 2.827 178.960 176.117 0.026 0.000 1.085 125 I CA 1.362 62.673 61.300 0.019 0.000 1.347 125 I CB -0.444 37.560 38.000 0.008 0.000 1.044 125 I HN 0.213 nan 8.210 nan 0.000 0.408 126 A N 0.311 123.106 122.820 -0.042 0.000 1.902 126 A HA -0.213 4.093 4.320 -0.024 0.000 0.217 126 A C 2.017 179.715 177.584 0.190 0.000 1.181 126 A CA 1.438 53.491 52.037 0.027 0.000 0.623 126 A CB -0.897 18.086 19.000 -0.029 0.000 0.818 126 A HN 0.524 nan 8.150 nan 0.000 0.443 127 W N -0.432 120.893 121.300 0.042 0.000 2.381 127 W HA 0.042 4.690 4.660 -0.020 0.000 0.301 127 W C 2.795 179.352 176.519 0.063 0.000 1.205 127 W CA 0.552 57.925 57.345 0.046 0.000 1.285 127 W CB -1.286 28.205 29.460 0.051 0.000 1.133 127 W HN 0.434 nan 8.180 nan 0.000 0.521 128 A N 0.210 123.218 122.820 0.315 0.000 1.933 128 A HA -0.223 4.083 4.320 -0.024 0.000 0.218 128 A C 1.945 179.631 177.584 0.170 0.000 1.175 128 A CA 2.126 54.323 52.037 0.266 0.000 0.628 128 A CB -0.716 18.416 19.000 0.220 0.000 0.814 128 A HN 0.233 nan 8.150 nan 0.000 0.444 129 E N 0.502 120.780 120.200 0.130 0.000 2.051 129 E HA -0.195 4.140 4.350 -0.024 0.000 0.192 129 E C 1.796 178.428 176.600 0.053 0.000 0.991 129 E CA 1.886 58.332 56.400 0.077 0.000 0.799 129 E CB -0.383 29.356 29.700 0.065 0.000 0.748 129 E HN 0.693 nan 8.360 nan 0.000 0.449 130 E N -0.266 119.985 120.200 0.085 0.000 2.130 130 E HA -0.177 4.159 4.350 -0.024 0.000 0.196 130 E C 1.844 178.443 176.600 -0.001 0.000 0.998 130 E CA 1.312 57.746 56.400 0.057 0.000 0.806 130 E CB -0.158 29.601 29.700 0.099 0.000 0.738 130 E HN 0.324 nan 8.360 nan 0.000 0.459 131 L N -0.813 120.398 121.223 -0.021 0.000 2.592 131 L HA 0.183 4.508 4.340 -0.024 0.000 0.227 131 L C 1.247 177.901 176.870 -0.360 0.000 1.127 131 L CA 0.253 54.999 54.840 -0.156 0.000 0.884 131 L CB 0.259 42.256 42.059 -0.104 0.000 1.065 131 L HN 0.297 nan 8.230 nan 0.000 0.457 132 G N -0.426 108.251 108.800 -0.205 0.000 2.136 132 G HA2 -0.253 3.693 3.960 -0.024 0.000 0.242 132 G HA3 -0.253 3.693 3.960 -0.024 0.000 0.242 132 G C 0.086 174.889 174.900 -0.162 0.000 0.989 132 G CA -0.357 44.640 45.100 -0.172 0.000 0.682 132 G HN 0.428 nan 8.290 nan 0.000 0.522 133 H N 1.267 120.363 119.070 0.044 0.000 2.882 133 H HA 0.239 4.780 4.556 -0.026 0.000 0.258 133 H C 1.001 176.361 175.328 0.053 0.000 1.579 133 H CA -0.198 55.877 56.048 0.046 0.000 1.340 133 H CB 0.594 30.383 29.762 0.045 0.000 1.645 133 H HN 0.216 nan 8.280 nan 0.000 0.541 134 D N 1.306 121.787 120.400 0.135 0.000 2.123 134 D HA -0.147 4.479 4.640 -0.024 0.000 0.196 134 D C 1.209 177.572 176.300 0.105 0.000 0.992 134 D CA 1.150 55.205 54.000 0.092 0.000 0.833 134 D CB 0.297 41.131 40.800 0.058 0.000 0.954 134 D HN 0.483 nan 8.370 nan 0.000 0.455 135 D N 0.294 120.778 120.400 0.140 0.000 2.117 135 D HA -0.051 4.575 4.640 -0.024 0.000 0.198 135 D C 2.365 178.840 176.300 0.293 0.000 0.982 135 D CA 0.279 54.390 54.000 0.184 0.000 0.828 135 D CB -0.262 40.685 40.800 0.245 0.000 0.967 135 D HN 0.275 nan 8.370 nan 0.000 0.464 136 I N 0.717 121.427 120.570 0.233 0.000 2.208 136 I HA -0.236 3.920 4.170 -0.024 0.000 0.245 136 I C 2.418 178.645 176.117 0.182 0.000 1.097 136 I CA 0.604 62.020 61.300 0.193 0.000 1.363 136 I CB -0.215 37.822 38.000 0.062 0.000 1.051 136 I HN -0.113 nan 8.210 nan 0.000 0.413 137 V N 0.795 120.796 119.914 0.145 0.000 2.287 137 V HA -0.314 3.792 4.120 -0.024 0.000 0.248 137 V C 2.616 178.743 176.094 0.056 0.000 1.053 137 V CA 1.919 64.275 62.300 0.094 0.000 1.027 137 V CB -0.755 31.112 31.823 0.073 0.000 0.646 137 V HN 0.381 nan 8.190 nan 0.000 0.447 138 R N -1.257 119.261 120.500 0.031 0.000 2.073 138 R HA -0.146 4.180 4.340 -0.024 0.000 0.234 138 R C 2.279 178.518 176.300 -0.101 0.000 1.134 138 R CA 1.939 57.995 56.100 -0.073 0.000 0.952 138 R CB -0.467 29.736 30.300 -0.162 0.000 0.850 138 R HN 0.444 nan 8.270 nan 0.000 0.433 139 F N 0.967 120.899 119.950 -0.030 0.000 2.095 139 F HA -0.194 4.319 4.527 -0.023 0.000 0.298 139 F C 2.278 178.029 175.800 -0.082 0.000 1.104 139 F CA 1.342 59.316 58.000 -0.043 0.000 1.232 139 F CB -0.398 38.590 39.000 -0.021 0.000 0.987 139 F HN -0.036 nan 8.300 nan 0.000 0.475 140 L N -1.079 120.229 121.223 0.142 0.000 2.083 140 L HA -0.207 4.119 4.340 -0.024 0.000 0.209 140 L C 2.301 179.099 176.870 -0.119 0.000 1.083 140 L CA 1.486 56.340 54.840 0.022 0.000 0.752 140 L CB -1.139 40.999 42.059 0.132 0.000 0.899 140 L HN 0.136 nan 8.230 nan 0.000 0.433 141 T N -1.149 113.367 114.554 -0.064 0.000 2.777 141 T HA -0.161 4.174 4.350 -0.024 0.000 0.266 141 T C 1.925 176.542 174.700 -0.140 0.000 1.040 141 T CA 1.837 63.880 62.100 -0.093 0.000 1.141 141 T CB -0.245 68.586 68.868 -0.063 0.000 0.868 141 T HN 0.344 nan 8.240 nan 0.000 0.444 142 T N 2.508 116.979 114.554 -0.138 0.000 2.684 142 T HA -0.143 4.193 4.350 -0.024 0.000 0.267 142 T C 2.041 176.624 174.700 -0.195 0.000 1.036 142 T CA 1.338 63.350 62.100 -0.146 0.000 1.148 142 T CB -0.475 68.312 68.868 -0.134 0.000 0.863 142 T HN 0.296 nan 8.240 nan 0.000 0.436 143 N N 1.139 119.668 118.700 -0.286 0.000 2.069 143 N HA -0.050 4.676 4.740 -0.024 0.000 0.191 143 N C 1.681 176.865 175.510 -0.544 0.000 1.031 143 N CA 0.641 53.398 53.050 -0.489 0.000 0.852 143 N CB -0.786 37.171 38.487 -0.883 0.000 1.018 143 N HN 0.197 nan 8.380 nan 0.000 0.423 144 L N 1.422 122.319 121.223 -0.544 0.000 2.013 144 L HA -0.143 4.183 4.340 -0.024 0.000 0.212 144 L C 1.460 178.231 176.870 -0.165 0.000 1.073 144 L CA 1.804 56.477 54.840 -0.278 0.000 0.753 144 L CB -0.899 41.078 42.059 -0.137 0.000 0.890 144 L HN 0.141 nan 8.230 nan 0.000 0.432 145 N N -0.300 118.306 118.700 -0.156 0.000 2.244 145 N HA -0.148 4.578 4.740 -0.024 0.000 0.183 145 N C 1.690 177.132 175.510 -0.112 0.000 1.016 145 N CA 1.202 54.184 53.050 -0.113 0.000 0.866 145 N CB -0.224 38.203 38.487 -0.100 0.000 0.980 145 N HN 0.483 nan 8.380 nan 0.000 0.430 146 E N 1.121 121.241 120.200 -0.133 0.000 2.106 146 E HA -0.120 4.216 4.350 -0.024 0.000 0.192 146 E C 1.573 178.105 176.600 -0.114 0.000 0.984 146 E CA 0.732 57.057 56.400 -0.124 0.000 0.806 146 E CB -0.055 29.570 29.700 -0.125 0.000 0.750 146 E HN 0.448 nan 8.360 nan 0.000 0.458 147 E N 1.122 121.264 120.200 -0.096 0.000 2.072 147 E HA -0.107 4.229 4.350 -0.024 0.000 0.191 147 E C 1.989 178.550 176.600 -0.064 0.000 0.985 147 E CA 0.700 57.072 56.400 -0.046 0.000 0.801 147 E CB -0.196 29.514 29.700 0.018 0.000 0.750 147 E HN 0.279 nan 8.360 nan 0.000 0.452 148 K N 0.910 121.262 120.400 -0.079 0.000 2.057 148 K HA -0.061 4.244 4.320 -0.024 0.000 0.207 148 K C 2.218 178.777 176.600 -0.070 0.000 1.049 148 K CA 1.248 57.486 56.287 -0.082 0.000 0.931 148 K CB -0.174 32.282 32.500 -0.074 0.000 0.714 148 K HN 0.053 nan 8.250 nan 0.000 0.440 149 A N 1.520 124.294 122.820 -0.077 0.000 1.933 149 A HA -0.109 4.197 4.320 -0.024 0.000 0.218 149 A C 2.369 179.905 177.584 -0.080 0.000 1.175 149 A CA 1.811 53.803 52.037 -0.074 0.000 0.628 149 A CB -0.641 18.308 19.000 -0.085 0.000 0.814 149 A HN 0.338 nan 8.150 nan 0.000 0.444 150 A N 0.237 122.987 122.820 -0.116 0.000 1.898 150 A HA -0.203 4.103 4.320 -0.024 0.000 0.216 150 A C 1.968 179.584 177.584 0.054 0.000 1.181 150 A CA 2.064 54.019 52.037 -0.138 0.000 0.620 150 A CB -0.729 18.125 19.000 -0.243 0.000 0.819 150 A HN 0.616 nan 8.150 nan 0.000 0.442 151 N N -0.538 118.176 118.700 0.024 0.000 2.120 151 N HA -0.119 4.607 4.740 -0.024 0.000 0.188 151 N C 1.663 177.197 175.510 0.038 0.000 1.024 151 N CA 2.264 55.335 53.050 0.036 0.000 0.852 151 N CB -0.428 38.024 38.487 -0.059 0.000 1.003 151 N HN 0.361 nan 8.380 nan 0.000 0.424 152 T N 0.267 114.827 114.554 0.009 0.000 2.746 152 T HA -0.075 4.261 4.350 -0.024 0.000 0.267 152 T C 1.716 176.433 174.700 0.027 0.000 1.039 152 T CA 0.921 63.029 62.100 0.013 0.000 1.142 152 T CB -0.139 68.725 68.868 -0.006 0.000 0.866 152 T HN 0.250 nan 8.240 nan 0.000 0.444 153 K N 0.503 120.921 120.400 0.031 0.000 2.097 153 K HA 0.021 4.327 4.320 -0.024 0.000 0.206 153 K C 2.224 178.870 176.600 0.076 0.000 1.049 153 K CA 0.951 57.268 56.287 0.051 0.000 0.933 153 K CB -0.310 32.223 32.500 0.055 0.000 0.717 153 K HN 0.324 nan 8.250 nan 0.000 0.442 154 L N 0.594 121.878 121.223 0.101 0.000 2.093 154 L HA -0.193 4.132 4.340 -0.024 0.000 0.208 154 L C 1.756 178.661 176.870 0.058 0.000 1.085 154 L CA 1.336 56.226 54.840 0.083 0.000 0.755 154 L CB -0.426 41.690 42.059 0.094 0.000 0.904 154 L HN 0.275 nan 8.230 nan 0.000 0.435 155 N N -1.132 117.603 118.700 0.057 0.000 2.381 155 N HA -0.148 4.578 4.740 -0.024 0.000 0.182 155 N C 1.555 177.086 175.510 0.035 0.000 1.025 155 N CA 1.512 54.590 53.050 0.048 0.000 0.888 155 N CB 0.077 38.593 38.487 0.049 0.000 0.965 155 N HN 0.447 nan 8.380 nan 0.000 0.438 156 T N -1.844 112.730 114.554 0.033 0.000 3.014 156 T HA 0.087 4.423 4.350 -0.024 0.000 0.250 156 T C 0.837 175.551 174.700 0.024 0.000 1.060 156 T CA -0.363 61.752 62.100 0.025 0.000 1.040 156 T CB -0.567 68.313 68.868 0.020 0.000 0.971 156 T HN -0.017 nan 8.240 nan 0.000 0.497 157 V N 1.498 121.429 119.914 0.029 0.000 2.506 157 V HA 0.523 4.628 4.120 -0.024 0.000 0.296 157 V C 0.693 176.796 176.094 0.016 0.000 1.004 157 V CA -0.817 61.497 62.300 0.023 0.000 1.150 157 V CB -1.456 30.381 31.823 0.024 0.000 0.911 157 V HN 0.528 nan 8.190 nan 0.000 0.476 158 A N 5.560 128.387 122.820 0.013 0.000 2.805 158 A HA 0.551 4.856 4.320 -0.024 0.000 0.301 158 A C 0.806 178.394 177.584 0.007 0.000 1.557 158 A CA -0.418 51.625 52.037 0.010 0.000 1.254 158 A CB -0.011 18.994 19.000 0.008 0.000 1.114 158 A HN 0.882 nan 8.150 nan 0.000 0.553 159 L N 1.268 122.495 121.223 0.007 0.000 2.168 159 L HA 0.214 4.540 4.340 -0.024 0.000 0.203 159 L C 1.524 178.396 176.870 0.003 0.000 1.078 159 L CA 1.688 56.530 54.840 0.004 0.000 0.780 159 L CB -0.396 41.665 42.059 0.003 0.000 0.939 159 L HN 0.664 nan 8.230 nan 0.000 0.451 169 S N 0.000 115.700 115.700 0.001 0.000 2.498 169 S HA 0.000 4.456 4.470 -0.024 0.000 0.327 169 S CA 0.000 58.200 58.200 0.000 0.000 1.107 169 S CB 0.000 63.200 63.200 0.000 0.000 0.593 169 S HN 0.000 nan 8.310 nan 0.000 0.517