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 1u8w_1_F DATA FIRST_RESID 1 DATA SEQUENCE MEQTFIMIKP DGVQRGLIGE VICRFEKKGF TLKGLKLISV ERSFAEKHYE DATA SEQUENCE DLSSKSFFSG LVDYIVSGPV VAMIWEGKNV VLTGRKIIGA TNPAASEPGT DATA SEQUENCE IRGDFAIDIG RNVIHGSDSV ESARKEIALW FPDGPVNWQS SVHPWVYET 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.096 0.000 1.302 2 E N 0.845 121.053 120.200 0.015 0.000 2.376 2 E HA 0.562 4.912 4.350 -0.000 0.000 0.254 2 E C -0.583 176.018 176.600 0.002 0.000 1.213 2 E CA -0.521 55.885 56.400 0.010 0.000 0.945 2 E CB 1.134 30.845 29.700 0.019 0.000 1.057 2 E HN 0.468 nan 8.360 nan 0.000 0.479 3 Q N -0.404 119.396 119.800 0.000 0.000 2.416 3 Q HA 0.479 4.819 4.340 -0.000 0.000 0.279 3 Q C -0.909 175.096 176.000 0.008 0.000 1.101 3 Q CA -0.893 54.906 55.803 -0.007 0.000 0.830 3 Q CB 2.425 31.156 28.738 -0.012 0.000 1.402 3 Q HN 0.609 nan 8.270 nan 0.000 0.445 4 T N -0.162 114.398 114.554 0.010 0.000 2.864 4 T HA 0.595 4.945 4.350 -0.000 0.000 0.299 4 T C -2.090 172.675 174.700 0.109 0.000 1.166 4 T CA -0.493 61.633 62.100 0.042 0.000 1.007 4 T CB 0.979 69.828 68.868 -0.032 0.000 1.219 4 T HN 0.418 nan 8.240 nan 0.000 0.506 5 F N 3.520 123.450 119.950 -0.032 0.000 2.402 5 F HA 0.752 5.279 4.527 -0.000 0.000 0.355 5 F C -1.394 174.347 175.800 -0.098 0.000 1.123 5 F CA -1.269 56.712 58.000 -0.033 0.000 1.021 5 F CB 0.417 39.436 39.000 0.031 0.000 1.160 5 F HN 0.359 nan 8.300 nan 0.000 0.451 6 I N 7.267 127.440 120.570 -0.662 0.000 2.433 6 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 6 I C -0.542 175.071 176.117 -0.839 0.000 1.001 6 I CA -0.460 60.445 61.300 -0.658 0.000 1.119 6 I CB 1.846 39.554 38.000 -0.487 0.000 1.289 6 I HN 0.668 nan 8.210 nan 0.000 0.438 7 M N 7.174 126.350 119.600 -0.707 0.000 2.259 7 M HA 0.586 5.066 4.480 -0.000 0.000 0.304 7 M C -1.537 174.628 176.300 -0.225 0.000 1.019 7 M CA -0.519 54.450 55.300 -0.552 0.000 0.922 7 M CB 1.446 33.638 32.600 -0.679 0.000 1.600 7 M HN 0.421 nan 8.290 nan 0.000 0.433 8 I N 5.821 126.302 120.570 -0.149 0.000 2.322 8 I HA 0.179 4.349 4.170 -0.000 0.000 0.292 8 I C 0.264 176.358 176.117 -0.038 0.000 1.060 8 I CA -0.325 60.938 61.300 -0.061 0.000 1.309 8 I CB 0.667 38.642 38.000 -0.042 0.000 1.415 8 I HN 0.662 nan 8.210 nan 0.000 0.492 9 K N 7.323 127.731 120.400 0.013 0.000 2.286 9 K HA 0.053 4.373 4.320 -0.000 0.000 0.256 9 K C -1.523 175.079 176.600 0.003 0.000 0.999 9 K CA -1.084 55.225 56.287 0.036 0.000 0.908 9 K CB 0.092 32.685 32.500 0.156 0.000 0.981 9 K HN 0.239 nan 8.250 nan 0.000 0.500 10 P HA -0.281 nan 4.420 nan 0.000 0.218 10 P C 0.633 177.946 177.300 0.022 0.000 1.154 10 P CA 1.713 64.754 63.100 -0.099 0.000 0.872 10 P CB 0.044 31.543 31.700 -0.334 0.000 0.790 11 D N -1.422 119.061 120.400 0.138 0.000 2.178 11 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 11 D C 2.209 178.551 176.300 0.071 0.000 0.974 11 D CA 1.619 55.709 54.000 0.149 0.000 0.841 11 D CB -1.527 39.402 40.800 0.216 0.000 0.953 11 D HN 0.174 nan 8.370 nan 0.000 0.478 12 G N 0.984 109.813 108.800 0.048 0.000 2.422 12 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 12 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 12 G C 1.886 176.772 174.900 -0.024 0.000 1.146 12 G CA 1.045 46.141 45.100 -0.008 0.000 0.769 12 G HN 0.304 nan 8.290 nan 0.000 0.547 13 V N 0.146 120.055 119.914 -0.008 0.000 2.323 13 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 13 V C 2.911 179.004 176.094 -0.002 0.000 1.041 13 V CA 1.641 63.934 62.300 -0.011 0.000 1.025 13 V CB -0.384 31.433 31.823 -0.010 0.000 0.656 13 V HN 0.257 nan 8.190 nan 0.000 0.451 14 Q N 0.102 119.910 119.800 0.013 0.000 2.181 14 Q HA -0.142 4.198 4.340 -0.000 0.000 0.205 14 Q C 2.235 178.246 176.000 0.018 0.000 0.980 14 Q CA 1.365 57.181 55.803 0.021 0.000 0.862 14 Q CB -0.243 28.520 28.738 0.041 0.000 0.905 14 Q HN 0.562 nan 8.270 nan 0.000 0.429 15 R N -0.733 119.774 120.500 0.012 0.000 2.310 15 R HA 0.104 4.443 4.340 -0.000 0.000 0.202 15 R C 0.615 176.906 176.300 -0.015 0.000 0.933 15 R CA 0.548 56.653 56.100 0.008 0.000 1.054 15 R CB 0.296 30.605 30.300 0.016 0.000 0.985 15 R HN 0.282 nan 8.270 nan 0.000 0.489 16 G N 1.750 110.536 108.800 -0.024 0.000 2.298 16 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.287 16 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.287 16 G C 0.293 175.148 174.900 -0.075 0.000 1.075 16 G CA -0.086 44.995 45.100 -0.032 0.000 0.960 16 G HN 0.333 nan 8.290 nan 0.000 0.502 17 L N -0.718 120.433 121.223 -0.119 0.000 2.857 17 L HA 0.356 4.696 4.340 -0.000 0.000 0.249 17 L C 2.487 179.271 176.870 -0.144 0.000 1.172 17 L CA -0.407 54.299 54.840 -0.223 0.000 0.980 17 L CB -0.047 41.778 42.059 -0.391 0.000 1.299 17 L HN 0.384 nan 8.230 nan 0.000 0.535 18 I N 0.479 121.009 120.570 -0.067 0.000 2.179 18 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 18 I C 2.599 178.723 176.117 0.012 0.000 1.088 18 I CA 1.770 63.058 61.300 -0.019 0.000 1.357 18 I CB -0.573 37.426 38.000 -0.001 0.000 1.051 18 I HN 0.335 nan 8.210 nan 0.000 0.409 19 G N 0.165 108.970 108.800 0.008 0.000 2.418 19 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 19 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 19 G C 1.590 176.514 174.900 0.040 0.000 1.158 19 G CA 0.442 45.564 45.100 0.037 0.000 0.771 19 G HN 0.233 nan 8.290 nan 0.000 0.545 20 E N 0.372 120.566 120.200 -0.010 0.000 2.038 20 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 20 E C 2.917 179.528 176.600 0.017 0.000 1.000 20 E CA 0.962 57.356 56.400 -0.010 0.000 0.803 20 E CB -0.727 28.908 29.700 -0.109 0.000 0.750 20 E HN 0.241 nan 8.360 nan 0.000 0.448 21 V N 1.646 121.559 119.914 -0.002 0.000 2.252 21 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 21 V C 2.526 178.743 176.094 0.205 0.000 1.056 21 V CA 1.929 64.283 62.300 0.089 0.000 1.022 21 V CB -0.511 31.360 31.823 0.079 0.000 0.641 21 V HN 0.254 nan 8.190 nan 0.000 0.445 22 I N -0.712 119.991 120.570 0.222 0.000 2.335 22 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 22 I C 2.550 178.827 176.117 0.267 0.000 1.129 22 I CA 1.433 62.947 61.300 0.357 0.000 1.402 22 I CB -0.552 37.649 38.000 0.334 0.000 1.069 22 I HN 0.394 nan 8.210 nan 0.000 0.424 23 C N 0.652 120.044 119.300 0.152 0.000 2.429 23 C HA -0.113 4.346 4.460 -0.000 0.000 0.277 23 C C 2.878 177.880 174.990 0.019 0.000 1.262 23 C CA 0.663 59.738 59.018 0.096 0.000 1.733 23 C CB -1.179 26.599 27.740 0.064 0.000 2.010 23 C HN 0.439 nan 8.230 nan 0.000 0.483 24 R N -0.104 120.369 120.500 -0.045 0.000 2.096 24 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 24 R C 1.916 177.997 176.300 -0.365 0.000 1.127 24 R CA 1.467 57.442 56.100 -0.207 0.000 0.968 24 R CB -0.527 29.608 30.300 -0.274 0.000 0.861 24 R HN 0.480 nan 8.270 nan 0.000 0.440 25 F N 1.130 120.878 119.950 -0.335 0.000 2.293 25 F HA -0.035 4.492 4.527 -0.000 0.000 0.297 25 F C 2.314 177.938 175.800 -0.294 0.000 1.089 25 F CA 0.988 58.656 58.000 -0.554 0.000 1.377 25 F CB -0.093 37.868 39.000 -1.730 0.000 1.051 25 F HN 0.009 nan 8.300 nan 0.000 0.511 26 E N 0.043 120.274 120.200 0.051 0.000 2.047 26 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 26 E C 2.123 178.774 176.600 0.086 0.000 0.987 26 E CA 0.802 57.345 56.400 0.237 0.000 0.799 26 E CB 0.006 29.879 29.700 0.288 0.000 0.752 26 E HN 0.083 nan 8.360 nan 0.000 0.449 27 K N 0.935 121.332 120.400 -0.005 0.000 2.148 27 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 27 K C 1.970 178.482 176.600 -0.146 0.000 1.050 27 K CA 0.789 57.041 56.287 -0.058 0.000 0.942 27 K CB -0.099 32.362 32.500 -0.065 0.000 0.724 27 K HN -0.107 nan 8.250 nan 0.000 0.446 28 K N -0.157 120.102 120.400 -0.235 0.000 2.147 28 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 28 K C 0.912 177.210 176.600 -0.504 0.000 1.049 28 K CA 1.650 57.696 56.287 -0.402 0.000 0.936 28 K CB -0.092 32.085 32.500 -0.538 0.000 0.722 28 K HN 0.295 nan 8.250 nan 0.000 0.446 29 G N -1.839 106.740 108.800 -0.369 0.000 2.164 29 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.154 29 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.154 29 G C -0.278 174.535 174.900 -0.145 0.000 1.014 29 G CA -0.284 44.650 45.100 -0.278 0.000 0.683 29 G HN 0.093 nan 8.290 nan 0.000 0.500 30 F N 1.785 121.837 119.950 0.171 0.000 2.382 30 F HA 0.638 5.165 4.527 -0.000 0.000 0.331 30 F C 1.077 177.154 175.800 0.462 0.000 1.121 30 F CA -0.286 57.906 58.000 0.319 0.000 1.183 30 F CB 1.235 40.454 39.000 0.366 0.000 1.207 30 F HN -0.089 nan 8.300 nan 0.000 0.555 31 T N 3.856 118.757 114.554 0.579 0.000 2.767 31 T HA 0.373 4.723 4.350 -0.000 0.000 0.284 31 T C -0.603 174.206 174.700 0.181 0.000 0.973 31 T CA -0.483 61.765 62.100 0.247 0.000 0.996 31 T CB 0.927 69.660 68.868 -0.225 0.000 0.927 31 T HN 0.314 nan 8.240 nan 0.000 0.456 32 L N 4.222 125.464 121.223 0.033 0.000 2.360 32 L HA 0.342 4.682 4.340 -0.000 0.000 0.276 32 L C 0.828 177.637 176.870 -0.102 0.000 1.121 32 L CA 0.492 54.985 54.840 -0.579 0.000 0.845 32 L CB 0.287 41.905 42.059 -0.735 0.000 1.143 32 L HN 0.426 nan 8.230 nan 0.000 0.452 33 K N 3.856 124.091 120.400 -0.276 0.000 2.438 33 K HA 0.464 4.784 4.320 -0.000 0.000 0.206 33 K C 0.054 176.475 176.600 -0.299 0.000 1.081 33 K CA 0.253 56.458 56.287 -0.138 0.000 1.053 33 K CB 1.214 33.626 32.500 -0.146 0.000 0.908 33 K HN 0.697 nan 8.250 nan 0.000 0.556 34 G N 1.285 109.799 108.800 -0.476 0.000 2.761 34 G HA2 0.524 4.484 3.960 -0.000 0.000 0.296 34 G HA3 0.524 4.484 3.960 -0.000 0.000 0.296 34 G C -2.179 172.513 174.900 -0.346 0.000 1.416 34 G CA -0.420 44.300 45.100 -0.633 0.000 1.105 34 G HN -0.015 nan 8.290 nan 0.000 0.565 35 L N 1.644 122.878 121.223 0.017 0.000 2.549 35 L HA 0.915 5.255 4.340 -0.000 0.000 0.259 35 L C -1.179 175.797 176.870 0.177 0.000 0.934 35 L CA -0.729 54.160 54.840 0.082 0.000 0.865 35 L CB 2.077 44.102 42.059 -0.056 0.000 1.352 35 L HN 0.870 nan 8.230 nan 0.000 0.410 36 K N 4.820 125.309 120.400 0.147 0.000 2.622 36 K HA 0.348 4.668 4.320 -0.000 0.000 0.263 36 K C -2.200 174.421 176.600 0.033 0.000 0.947 36 K CA -0.905 55.427 56.287 0.075 0.000 0.885 36 K CB 1.216 33.752 32.500 0.059 0.000 1.362 36 K HN 0.601 nan 8.250 nan 0.000 0.413 37 L N 6.027 127.256 121.223 0.011 0.000 2.281 37 L HA 0.573 4.913 4.340 -0.000 0.000 0.285 37 L C -0.522 176.340 176.870 -0.014 0.000 1.074 37 L CA -0.388 54.452 54.840 0.000 0.000 0.817 37 L CB 0.231 42.289 42.059 -0.002 0.000 1.168 37 L HN 0.833 nan 8.230 nan 0.000 0.434 38 I N 1.956 122.519 120.570 -0.011 0.000 2.913 38 I HA 0.474 4.644 4.170 -0.000 0.000 0.302 38 I C -0.700 175.406 176.117 -0.017 0.000 1.246 38 I CA -0.685 60.597 61.300 -0.031 0.000 1.010 38 I CB 2.485 40.449 38.000 -0.061 0.000 1.259 38 I HN 0.541 nan 8.210 nan 0.000 0.434 39 S N 3.654 119.332 115.700 -0.037 0.000 2.520 39 S HA 0.643 5.113 4.470 -0.000 0.000 0.324 39 S C -0.179 174.395 174.600 -0.044 0.000 1.069 39 S CA -0.655 57.528 58.200 -0.028 0.000 1.121 39 S CB 0.926 64.109 63.200 -0.029 0.000 0.971 39 S HN 0.547 nan 8.310 nan 0.000 0.463 40 V N 2.894 122.799 119.914 -0.014 0.000 2.963 40 V HA 0.272 4.392 4.120 -0.000 0.000 0.306 40 V C 0.769 176.858 176.094 -0.009 0.000 1.077 40 V CA -0.241 62.042 62.300 -0.028 0.000 1.124 40 V CB 0.538 32.413 31.823 0.087 0.000 0.987 40 V HN 0.964 nan 8.190 nan 0.000 0.487 41 E N 2.080 122.276 120.200 -0.007 0.000 2.235 41 E HA 0.343 4.693 4.350 -0.000 0.000 0.265 41 E C 0.699 177.332 176.600 0.055 0.000 0.940 41 E CA -0.957 55.451 56.400 0.014 0.000 0.819 41 E CB 1.218 30.910 29.700 -0.013 0.000 1.206 41 E HN 0.488 nan 8.360 nan 0.000 0.409 42 R N 0.648 121.173 120.500 0.041 0.000 2.234 42 R HA -0.262 4.078 4.340 -0.000 0.000 0.241 42 R C 2.189 178.521 176.300 0.055 0.000 1.115 42 R CA 2.578 58.705 56.100 0.045 0.000 0.913 42 R CB -1.401 28.920 30.300 0.034 0.000 0.911 42 R HN 0.741 nan 8.270 nan 0.000 0.430 43 S N 0.061 115.792 115.700 0.052 0.000 2.365 43 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 43 S C 2.055 176.674 174.600 0.033 0.000 1.039 43 S CA 1.584 59.812 58.200 0.046 0.000 1.033 43 S CB -0.870 62.353 63.200 0.037 0.000 0.887 43 S HN 0.414 nan 8.310 nan 0.000 0.447 44 F N 3.091 122.978 119.950 -0.105 0.000 2.171 44 F HA 0.061 4.588 4.527 -0.000 0.000 0.300 44 F C 2.528 178.215 175.800 -0.187 0.000 1.090 44 F CA 0.803 58.686 58.000 -0.196 0.000 1.293 44 F CB -0.818 38.006 39.000 -0.293 0.000 1.013 44 F HN 0.288 nan 8.300 nan 0.000 0.486 45 A N 0.082 122.887 122.820 -0.025 0.000 1.902 45 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 45 A C 2.032 179.628 177.584 0.021 0.000 1.181 45 A CA 1.849 53.884 52.037 -0.003 0.000 0.623 45 A CB -0.856 18.217 19.000 0.121 0.000 0.818 45 A HN 0.520 nan 8.150 nan 0.000 0.443 46 E N -0.584 119.642 120.200 0.042 0.000 2.204 46 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 46 E C 1.987 178.677 176.600 0.149 0.000 0.990 46 E CA 1.291 57.800 56.400 0.183 0.000 0.821 46 E CB -0.055 29.767 29.700 0.203 0.000 0.750 46 E HN 0.650 nan 8.360 nan 0.000 0.477 47 K N -0.319 120.028 120.400 -0.090 0.000 2.243 47 K HA -0.128 4.192 4.320 -0.000 0.000 0.201 47 K C 2.000 178.444 176.600 -0.260 0.000 1.051 47 K CA 0.733 56.908 56.287 -0.188 0.000 0.970 47 K CB 0.092 32.400 32.500 -0.319 0.000 0.755 47 K HN 0.139 nan 8.250 nan 0.000 0.465 48 H N -0.820 117.965 119.070 -0.474 0.000 2.333 48 H HA -0.093 4.463 4.556 -0.000 0.000 0.302 48 H C 0.772 175.953 175.328 -0.245 0.000 1.075 48 H CA 1.817 57.587 56.048 -0.462 0.000 1.348 48 H CB -0.010 29.404 29.762 -0.581 0.000 1.393 48 H HN 0.152 nan 8.280 nan 0.000 0.509 49 Y N 1.046 121.278 120.300 -0.114 0.000 2.466 49 Y HA 0.089 4.639 4.550 -0.000 0.000 0.272 49 Y C 2.209 178.268 175.900 0.264 0.000 1.169 49 Y CA 0.508 58.614 58.100 0.010 0.000 1.285 49 Y CB -0.240 38.267 38.460 0.080 0.000 1.078 49 Y HN 0.451 nan 8.280 nan 0.000 0.523 50 E N 0.954 121.301 120.200 0.246 0.000 2.233 50 E HA -0.356 3.994 4.350 -0.000 0.000 0.210 50 E C 0.810 177.430 176.600 0.034 0.000 1.046 50 E CA 2.002 58.477 56.400 0.125 0.000 0.844 50 E CB -0.142 29.559 29.700 0.002 0.000 0.741 50 E HN 0.412 nan 8.360 nan 0.000 0.465 51 D N -0.775 119.658 120.400 0.056 0.000 2.392 51 D HA -0.003 4.637 4.640 -0.000 0.000 0.228 51 D C 0.614 176.939 176.300 0.041 0.000 1.003 51 D CA 0.557 54.575 54.000 0.030 0.000 0.917 51 D CB 0.178 41.001 40.800 0.039 0.000 0.890 51 D HN 0.254 nan 8.370 nan 0.000 0.532 52 L N -0.565 120.705 121.223 0.078 0.000 3.366 52 L HA 0.159 4.498 4.340 -0.000 0.000 0.304 52 L C 1.623 178.276 176.870 -0.362 0.000 1.292 52 L CA -0.103 54.768 54.840 0.051 0.000 1.012 52 L CB 0.557 42.815 42.059 0.330 0.000 1.414 52 L HN -0.095 nan 8.230 nan 0.000 0.603 53 S N -0.715 114.542 115.700 -0.738 0.000 2.419 53 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 53 S C 1.442 175.604 174.600 -0.730 0.000 1.019 53 S CA 1.100 58.505 58.200 -1.325 0.000 0.982 53 S CB -0.387 62.373 63.200 -0.734 0.000 0.789 53 S HN 0.519 nan 8.310 nan 0.000 0.490 54 S N 1.292 116.748 115.700 -0.407 0.000 3.266 54 S HA 0.502 4.972 4.470 -0.000 0.000 0.209 54 S C -0.383 174.070 174.600 -0.245 0.000 1.409 54 S CA -0.809 57.234 58.200 -0.262 0.000 1.179 54 S CB -0.150 62.944 63.200 -0.177 0.000 1.218 54 S HN 0.129 nan 8.310 nan 0.000 0.514 55 K N 0.849 121.068 120.400 -0.301 0.000 2.502 55 K HA 0.400 4.720 4.320 -0.000 0.000 0.257 55 K C 0.880 177.227 176.600 -0.421 0.000 0.938 55 K CA -0.398 55.614 56.287 -0.458 0.000 0.819 55 K CB 1.781 33.866 32.500 -0.691 0.000 1.333 55 K HN 0.329 nan 8.250 nan 0.000 0.434 56 S N 0.516 115.927 115.700 -0.482 0.000 2.368 56 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 56 S C 1.631 176.144 174.600 -0.146 0.000 1.029 56 S CA 1.192 59.252 58.200 -0.233 0.000 0.988 56 S CB -0.632 62.495 63.200 -0.122 0.000 0.838 56 S HN 0.595 nan 8.310 nan 0.000 0.462 57 F N 0.400 120.385 119.950 0.058 0.000 2.811 57 F HA 0.426 4.953 4.527 -0.000 0.000 0.301 57 F C 1.516 177.333 175.800 0.029 0.000 1.151 57 F CA -1.493 56.524 58.000 0.029 0.000 1.412 57 F CB -1.122 37.877 39.000 -0.001 0.000 1.113 57 F HN 0.145 nan 8.300 nan 0.000 0.579 58 F N 2.665 122.556 119.950 -0.099 0.000 2.091 58 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 58 F C 2.695 178.491 175.800 -0.006 0.000 1.103 58 F CA 1.962 59.936 58.000 -0.042 0.000 1.228 58 F CB -0.771 38.167 39.000 -0.102 0.000 0.984 58 F HN 0.151 nan 8.300 nan 0.000 0.477 59 S N -0.203 115.541 115.700 0.074 0.000 2.387 59 S HA -0.176 4.294 4.470 -0.000 0.000 0.230 59 S C 2.369 176.932 174.600 -0.062 0.000 1.035 59 S CA 1.234 59.430 58.200 -0.006 0.000 1.014 59 S CB -1.781 61.461 63.200 0.071 0.000 0.836 59 S HN 0.510 nan 8.310 nan 0.000 0.466 60 G N 1.774 110.568 108.800 -0.009 0.000 2.394 60 G HA2 0.064 4.024 3.960 -0.000 0.000 0.215 60 G HA3 0.064 4.024 3.960 -0.000 0.000 0.215 60 G C 1.449 176.326 174.900 -0.039 0.000 1.165 60 G CA 0.703 45.805 45.100 0.004 0.000 0.784 60 G HN 0.488 nan 8.290 nan 0.000 0.535 61 L N 0.413 121.536 121.223 -0.168 0.000 1.971 61 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 61 L C 3.028 179.775 176.870 -0.204 0.000 1.072 61 L CA 1.053 55.677 54.840 -0.360 0.000 0.758 61 L CB -0.828 40.632 42.059 -0.997 0.000 0.889 61 L HN 0.098 nan 8.230 nan 0.000 0.433 62 V N -0.392 119.356 119.914 -0.277 0.000 2.287 62 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 62 V C 2.234 178.344 176.094 0.026 0.000 1.053 62 V CA 2.020 64.287 62.300 -0.055 0.000 1.027 62 V CB -0.650 31.050 31.823 -0.205 0.000 0.646 62 V HN 0.452 nan 8.190 nan 0.000 0.447 63 D N -1.007 119.396 120.400 0.005 0.000 2.126 63 D HA -0.237 4.403 4.640 -0.000 0.000 0.190 63 D C 1.989 178.357 176.300 0.114 0.000 1.001 63 D CA 2.105 56.139 54.000 0.056 0.000 0.841 63 D CB -0.283 40.552 40.800 0.059 0.000 0.949 63 D HN 0.547 nan 8.370 nan 0.000 0.446 64 Y N 1.427 121.736 120.300 0.014 0.000 2.070 64 Y HA -0.151 4.399 4.550 -0.000 0.000 0.279 64 Y C 2.231 178.185 175.900 0.090 0.000 1.134 64 Y CA 0.790 58.915 58.100 0.042 0.000 1.113 64 Y CB -0.682 37.795 38.460 0.028 0.000 0.981 64 Y HN -0.094 nan 8.280 nan 0.000 0.487 65 I N 0.069 120.627 120.570 -0.019 0.000 2.597 65 I HA -0.247 3.923 4.170 -0.000 0.000 0.262 65 I C 1.549 177.637 176.117 -0.048 0.000 1.194 65 I CA 1.363 62.650 61.300 -0.021 0.000 1.437 65 I CB -0.701 37.501 38.000 0.337 0.000 1.096 65 I HN 0.202 nan 8.210 nan 0.000 0.451 66 V N -0.056 119.842 119.914 -0.028 0.000 3.660 66 V HA 0.000 4.120 4.120 -0.000 0.000 0.276 66 V C 2.144 178.214 176.094 -0.040 0.000 1.317 66 V CA 0.921 63.214 62.300 -0.012 0.000 1.097 66 V CB -0.015 31.824 31.823 0.026 0.000 0.863 66 V HN 0.489 nan 8.190 nan 0.000 0.438 67 S N 0.335 115.989 115.700 -0.077 0.000 2.500 67 S HA 0.203 4.673 4.470 -0.000 0.000 0.239 67 S C 0.927 175.497 174.600 -0.050 0.000 0.989 67 S CA 0.808 58.987 58.200 -0.036 0.000 0.951 67 S CB -0.017 63.196 63.200 0.022 0.000 0.759 67 S HN 0.755 nan 8.310 nan 0.000 0.523 68 G N 0.172 108.919 108.800 -0.090 0.000 2.523 68 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 68 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 68 G C -3.637 171.228 174.900 -0.059 0.000 1.450 68 G CA -1.280 43.783 45.100 -0.061 0.000 0.790 68 G HN 0.009 nan 8.290 nan 0.000 0.496 69 P HA 0.391 nan 4.420 nan 0.000 0.269 69 P C 0.167 177.452 177.300 -0.024 0.000 1.209 69 P CA -0.209 62.877 63.100 -0.023 0.000 0.776 69 P CB 1.282 32.972 31.700 -0.017 0.000 0.876 70 V N 0.149 120.060 119.914 -0.005 0.000 3.155 70 V HA 0.684 4.803 4.120 -0.000 0.000 0.313 70 V C -0.838 175.250 176.094 -0.009 0.000 1.162 70 V CA -0.971 61.322 62.300 -0.011 0.000 1.048 70 V CB 2.262 34.088 31.823 0.005 0.000 1.092 70 V HN 0.140 nan 8.190 nan 0.000 0.447 71 V N 1.872 121.765 119.914 -0.035 0.000 2.376 71 V HA 0.793 4.913 4.120 -0.000 0.000 0.287 71 V C 0.519 176.571 176.094 -0.069 0.000 1.015 71 V CA 0.085 62.370 62.300 -0.024 0.000 0.834 71 V CB 1.011 32.827 31.823 -0.011 0.000 1.001 71 V HN 1.373 nan 8.190 nan 0.000 0.428 72 A N 7.049 129.864 122.820 -0.007 0.000 2.310 72 A HA 0.938 5.258 4.320 -0.000 0.000 0.299 72 A C -0.362 177.374 177.584 0.254 0.000 1.147 72 A CA -0.317 51.736 52.037 0.027 0.000 0.818 72 A CB 0.727 19.805 19.000 0.131 0.000 1.096 72 A HN 0.810 nan 8.150 nan 0.000 0.495 73 M N 1.580 121.242 119.600 0.103 0.000 2.531 73 M HA 0.502 4.982 4.480 -0.000 0.000 0.286 73 M C -1.287 174.915 176.300 -0.163 0.000 1.232 73 M CA -0.082 55.184 55.300 -0.056 0.000 0.877 73 M CB 2.426 34.926 32.600 -0.165 0.000 1.726 73 M HN 0.527 nan 8.290 nan 0.000 0.463 74 I N 1.143 121.404 120.570 -0.516 0.000 2.410 74 I HA 0.372 4.542 4.170 -0.000 0.000 0.286 74 I C -1.689 174.130 176.117 -0.496 0.000 1.009 74 I CA -0.280 60.763 61.300 -0.429 0.000 1.111 74 I CB 1.256 38.898 38.000 -0.598 0.000 1.262 74 I HN 0.635 nan 8.210 nan 0.000 0.443 75 W N 5.076 126.243 121.300 -0.223 0.000 2.666 75 W HA 0.521 5.180 4.660 -0.000 0.000 0.334 75 W C -0.020 176.392 176.519 -0.178 0.000 1.051 75 W CA -0.403 56.823 57.345 -0.199 0.000 1.224 75 W CB 1.684 30.941 29.460 -0.338 0.000 1.405 75 W HN 0.320 nan 8.180 nan 0.000 0.513 76 E N 1.397 121.689 120.200 0.153 0.000 2.238 76 E HA 0.722 5.072 4.350 -0.000 0.000 0.267 76 E C -0.176 176.561 176.600 0.228 0.000 0.887 76 E CA -0.660 55.791 56.400 0.085 0.000 0.769 76 E CB 1.956 31.666 29.700 0.015 0.000 1.187 76 E HN 0.684 nan 8.360 nan 0.000 0.416 77 G N 2.379 111.294 108.800 0.191 0.000 2.350 77 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.305 77 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.305 77 G C -1.408 173.697 174.900 0.342 0.000 1.479 77 G CA -1.067 44.296 45.100 0.438 0.000 0.949 77 G HN 0.397 nan 8.290 nan 0.000 0.651 78 K N 1.513 122.172 120.400 0.432 0.000 2.453 78 K HA 0.068 4.388 4.320 -0.000 0.000 0.280 78 K C 0.795 177.569 176.600 0.290 0.000 1.045 78 K CA 0.361 56.829 56.287 0.302 0.000 1.059 78 K CB 0.118 32.821 32.500 0.339 0.000 0.901 78 K HN 0.603 nan 8.250 nan 0.000 0.475 79 N N 0.883 119.683 118.700 0.167 0.000 2.778 79 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 79 N C 0.946 176.516 175.510 0.100 0.000 1.069 79 N CA 0.773 53.901 53.050 0.130 0.000 0.831 79 N CB -0.902 37.672 38.487 0.146 0.000 1.142 79 N HN 0.451 nan 8.380 nan 0.000 0.573 80 V N 0.400 120.319 119.914 0.009 0.000 2.370 80 V HA -0.278 3.842 4.120 -0.000 0.000 0.252 80 V C 2.165 178.150 176.094 -0.181 0.000 1.068 80 V CA 2.502 64.579 62.300 -0.371 0.000 1.061 80 V CB -0.135 31.343 31.823 -0.576 0.000 0.656 80 V HN 0.274 nan 8.190 nan 0.000 0.455 81 V N -0.155 119.721 119.914 -0.063 0.000 2.237 81 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 81 V C 2.333 178.432 176.094 0.008 0.000 1.046 81 V CA 2.553 64.842 62.300 -0.019 0.000 1.007 81 V CB -0.527 31.304 31.823 0.013 0.000 0.638 81 V HN 0.514 nan 8.190 nan 0.000 0.445 82 L N -0.628 120.613 121.223 0.030 0.000 2.056 82 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 82 L C 2.635 179.536 176.870 0.052 0.000 1.078 82 L CA 1.835 56.700 54.840 0.041 0.000 0.749 82 L CB -1.107 40.980 42.059 0.047 0.000 0.901 82 L HN 0.345 nan 8.230 nan 0.000 0.433 83 T N 0.007 114.611 114.554 0.082 0.000 2.720 83 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 83 T C 1.859 176.615 174.700 0.094 0.000 1.037 83 T CA 1.402 63.575 62.100 0.122 0.000 1.144 83 T CB -0.523 68.526 68.868 0.301 0.000 0.864 83 T HN 0.572 nan 8.240 nan 0.000 0.444 84 G N 1.840 110.694 108.800 0.090 0.000 2.440 84 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 84 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 84 G C 1.763 176.718 174.900 0.092 0.000 1.154 84 G CA 0.342 45.539 45.100 0.163 0.000 0.767 84 G HN 0.332 nan 8.290 nan 0.000 0.552 85 R N 0.557 121.084 120.500 0.044 0.000 2.115 85 R HA 0.033 4.373 4.340 -0.000 0.000 0.230 85 R C 2.489 178.802 176.300 0.021 0.000 1.111 85 R CA 0.952 57.068 56.100 0.026 0.000 0.976 85 R CB -0.458 29.856 30.300 0.023 0.000 0.870 85 R HN 0.389 nan 8.270 nan 0.000 0.445 86 K N 0.544 120.954 120.400 0.017 0.000 2.002 86 K HA -0.036 4.284 4.320 -0.000 0.000 0.209 86 K C 2.228 178.813 176.600 -0.025 0.000 1.048 86 K CA 1.153 57.440 56.287 -0.000 0.000 0.930 86 K CB -0.210 32.291 32.500 0.001 0.000 0.714 86 K HN 0.077 nan 8.250 nan 0.000 0.438 87 I N 1.083 121.620 120.570 -0.056 0.000 2.335 87 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 87 I C 2.165 178.241 176.117 -0.068 0.000 1.129 87 I CA 1.254 62.475 61.300 -0.132 0.000 1.402 87 I CB -0.166 37.623 38.000 -0.351 0.000 1.069 87 I HN 0.181 nan 8.210 nan 0.000 0.424 88 I N -0.117 120.452 120.570 -0.003 0.000 2.406 88 I HA 0.004 4.174 4.170 -0.000 0.000 0.249 88 I C 1.247 177.384 176.117 0.033 0.000 1.122 88 I CA 0.740 62.063 61.300 0.039 0.000 1.431 88 I CB -0.532 37.499 38.000 0.053 0.000 1.087 88 I HN 0.421 nan 8.210 nan 0.000 0.424 89 G N 0.444 109.255 108.800 0.018 0.000 2.712 89 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.683 89 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.683 89 G C -0.134 174.780 174.900 0.024 0.000 1.320 89 G CA -0.672 44.438 45.100 0.016 0.000 0.847 89 G HN 0.561 nan 8.290 nan 0.000 0.553 90 A N -0.237 122.595 122.820 0.019 0.000 2.586 90 A HA 0.507 4.827 4.320 -0.000 0.000 0.231 90 A C 1.877 179.480 177.584 0.031 0.000 1.055 90 A CA 1.728 53.779 52.037 0.022 0.000 0.756 90 A CB -0.137 18.872 19.000 0.014 0.000 0.988 90 A HN 1.850 nan 8.150 nan 0.000 0.509 91 T N 1.995 116.570 114.554 0.034 0.000 2.674 91 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 91 T C 0.825 175.542 174.700 0.028 0.000 1.039 91 T CA 1.565 63.689 62.100 0.041 0.000 1.150 91 T CB -0.416 68.477 68.868 0.041 0.000 0.864 91 T HN 0.758 nan 8.240 nan 0.000 0.427 92 N N 2.653 121.363 118.700 0.016 0.000 2.401 92 N HA 0.124 4.864 4.740 -0.000 0.000 0.255 92 N C -2.314 173.201 175.510 0.009 0.000 1.110 92 N CA -1.184 51.870 53.050 0.007 0.000 0.949 92 N CB 1.469 39.957 38.487 0.001 0.000 1.110 92 N HN 0.157 nan 8.380 nan 0.000 0.490 93 P HA -0.132 nan 4.420 nan 0.000 0.222 93 P C 1.046 178.348 177.300 0.003 0.000 1.142 93 P CA 0.929 64.036 63.100 0.013 0.000 0.788 93 P CB 0.298 32.009 31.700 0.018 0.000 0.767 94 A N -0.699 122.120 122.820 -0.001 0.000 2.119 94 A HA 0.126 4.446 4.320 -0.000 0.000 0.217 94 A C 2.061 179.642 177.584 -0.005 0.000 1.153 94 A CA 1.637 53.671 52.037 -0.005 0.000 0.692 94 A CB -0.928 18.068 19.000 -0.006 0.000 0.799 94 A HN 0.232 nan 8.150 nan 0.000 0.458 95 A N -0.297 122.522 122.820 -0.002 0.000 2.192 95 A HA 0.348 4.668 4.320 -0.000 0.000 0.208 95 A C 1.246 178.828 177.584 -0.004 0.000 1.220 95 A CA 0.657 52.693 52.037 -0.003 0.000 0.900 95 A CB -0.514 18.487 19.000 0.001 0.000 0.937 95 A HN 0.680 nan 8.150 nan 0.000 0.487 96 S N 1.421 117.120 115.700 -0.001 0.000 2.544 96 S HA 0.237 4.707 4.470 -0.000 0.000 0.290 96 S C -0.248 174.344 174.600 -0.014 0.000 1.276 96 S CA -0.255 57.944 58.200 -0.002 0.000 1.075 96 S CB 0.581 63.786 63.200 0.008 0.000 0.849 96 S HN 0.353 nan 8.310 nan 0.000 0.494 97 E N 3.176 123.365 120.200 -0.018 0.000 2.366 97 E HA 0.344 4.694 4.350 -0.000 0.000 0.266 97 E C -2.391 174.183 176.600 -0.043 0.000 1.051 97 E CA -1.857 54.526 56.400 -0.029 0.000 0.884 97 E CB 0.229 29.914 29.700 -0.026 0.000 1.006 97 E HN 0.429 nan 8.360 nan 0.000 0.417 98 P HA 0.111 nan 4.420 nan 0.000 0.268 98 P C 0.305 177.561 177.300 -0.074 0.000 1.205 98 P CA 0.907 63.960 63.100 -0.078 0.000 0.771 98 P CB 0.802 32.458 31.700 -0.073 0.000 0.858 99 G N 1.195 109.940 108.800 -0.092 0.000 2.238 99 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.217 99 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.217 99 G C 0.312 175.173 174.900 -0.066 0.000 0.996 99 G CA 0.223 45.276 45.100 -0.078 0.000 0.632 99 G HN 0.811 nan 8.290 nan 0.000 0.503 100 T N -0.995 113.527 114.554 -0.055 0.000 2.943 100 T HA 0.740 5.090 4.350 -0.000 0.000 0.284 100 T C 1.711 176.419 174.700 0.012 0.000 1.015 100 T CA -0.185 61.897 62.100 -0.031 0.000 1.042 100 T CB 1.754 70.610 68.868 -0.020 0.000 1.055 100 T HN 0.205 nan 8.240 nan 0.000 0.500 101 I N 0.586 121.197 120.570 0.068 0.000 2.127 101 I HA -0.187 3.983 4.170 -0.000 0.000 0.241 101 I C 3.026 179.297 176.117 0.257 0.000 1.075 101 I CA 1.417 62.848 61.300 0.219 0.000 1.334 101 I CB -0.324 37.780 38.000 0.173 0.000 1.040 101 I HN 0.681 nan 8.210 nan 0.000 0.405 102 R N 0.586 121.170 120.500 0.139 0.000 2.148 102 R HA -0.057 4.282 4.340 -0.000 0.000 0.223 102 R C 2.370 178.703 176.300 0.054 0.000 1.088 102 R CA 1.178 57.349 56.100 0.119 0.000 0.985 102 R CB -0.569 29.779 30.300 0.080 0.000 0.880 102 R HN 0.456 nan 8.270 nan 0.000 0.451 103 G N 1.274 110.078 108.800 0.006 0.000 2.422 103 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 103 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 103 G C 0.912 175.736 174.900 -0.127 0.000 1.146 103 G CA 0.792 45.863 45.100 -0.048 0.000 0.769 103 G HN 0.227 nan 8.290 nan 0.000 0.547 104 D N -0.420 119.837 120.400 -0.238 0.000 2.271 104 D HA 0.083 4.723 4.640 -0.000 0.000 0.206 104 D C 1.705 177.553 176.300 -0.753 0.000 0.967 104 D CA 0.587 54.232 54.000 -0.590 0.000 0.867 104 D CB 0.054 40.279 40.800 -0.958 0.000 0.960 104 D HN 0.463 nan 8.370 nan 0.000 0.509 105 F N 0.640 120.591 119.950 0.003 0.000 2.699 105 F HA 0.370 4.897 4.527 -0.000 0.000 0.295 105 F C 1.160 176.967 175.800 0.012 0.000 1.052 105 F CA -0.503 57.503 58.000 0.010 0.000 1.239 105 F CB -0.264 38.745 39.000 0.016 0.000 1.018 105 F HN -0.246 nan 8.300 nan 0.000 0.627 106 A N 1.178 124.113 122.820 0.192 0.000 2.371 106 A HA 0.540 4.860 4.320 -0.000 0.000 0.257 106 A C 0.719 178.338 177.584 0.059 0.000 1.089 106 A CA 0.079 52.186 52.037 0.116 0.000 0.794 106 A CB 0.209 19.271 19.000 0.103 0.000 1.029 106 A HN 0.400 nan 8.150 nan 0.000 0.488 107 I N -0.637 119.959 120.570 0.044 0.000 4.399 107 I HA 0.133 4.303 4.170 -0.000 0.000 0.301 107 I C -0.040 176.081 176.117 0.007 0.000 1.198 107 I CA 0.125 61.438 61.300 0.020 0.000 1.315 107 I CB 0.418 38.429 38.000 0.017 0.000 1.452 107 I HN 0.572 nan 8.210 nan 0.000 0.457 108 D N 1.258 121.660 120.400 0.002 0.000 2.248 108 D HA 0.354 4.994 4.640 -0.000 0.000 0.246 108 D C 1.121 177.406 176.300 -0.026 0.000 1.027 108 D CA -0.350 53.638 54.000 -0.019 0.000 0.853 108 D CB 2.264 43.044 40.800 -0.034 0.000 1.243 108 D HN 0.062 nan 8.370 nan 0.000 0.462 109 I N 2.008 122.556 120.570 -0.037 0.000 2.194 109 I HA -0.210 3.960 4.170 -0.000 0.000 0.246 109 I C 2.280 178.357 176.117 -0.066 0.000 1.093 109 I CA 1.419 62.693 61.300 -0.043 0.000 1.355 109 I CB -0.321 37.640 38.000 -0.065 0.000 1.046 109 I HN 0.492 nan 8.210 nan 0.000 0.413 110 G N 1.166 109.900 108.800 -0.111 0.000 2.448 110 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.219 110 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.219 110 G C 1.143 175.906 174.900 -0.228 0.000 1.127 110 G CA 0.284 45.267 45.100 -0.195 0.000 0.766 110 G HN 0.195 nan 8.290 nan 0.000 0.552 111 R N 0.999 121.432 120.500 -0.112 0.000 2.724 111 R HA 0.142 4.482 4.340 -0.000 0.000 0.284 111 R C -0.099 176.227 176.300 0.044 0.000 1.481 111 R CA -0.360 55.720 56.100 -0.034 0.000 1.652 111 R CB 0.232 30.518 30.300 -0.023 0.000 1.175 111 R HN 0.426 nan 8.270 nan 0.000 0.613 112 N N -0.348 118.397 118.700 0.075 0.000 2.276 112 N HA -0.019 4.721 4.740 -0.000 0.000 0.212 112 N C 0.902 176.480 175.510 0.113 0.000 1.127 112 N CA -0.259 52.845 53.050 0.090 0.000 0.834 112 N CB 0.089 38.626 38.487 0.084 0.000 1.014 112 N HN 0.071 nan 8.380 nan 0.000 0.491 113 V N -1.383 118.605 119.914 0.123 0.000 0.465 113 V HA -0.376 3.744 4.120 -0.000 0.000 0.092 113 V C 0.619 176.762 176.094 0.082 0.000 2.474 113 V CA 2.285 64.644 62.300 0.097 0.000 3.680 113 V CB -1.474 30.395 31.823 0.078 0.000 0.959 113 V HN 0.513 nan 8.190 nan 0.000 1.006 114 I N -1.312 119.313 120.570 0.091 0.000 3.174 114 I HA 0.773 4.942 4.170 -0.000 0.000 0.313 114 I C -0.539 175.643 176.117 0.109 0.000 1.155 114 I CA -0.739 60.601 61.300 0.066 0.000 0.977 114 I CB 2.220 40.241 38.000 0.036 0.000 1.248 114 I HN 0.404 nan 8.210 nan 0.000 0.453 115 H N 0.524 119.581 119.070 -0.023 0.000 2.806 115 H HA 0.782 5.338 4.556 -0.000 0.000 0.367 115 H C -1.167 174.119 175.328 -0.071 0.000 1.136 115 H CA -0.428 55.622 56.048 0.004 0.000 1.178 115 H CB 2.281 32.068 29.762 0.041 0.000 1.718 115 H HN 0.812 nan 8.280 nan 0.000 0.540 116 G N 1.719 109.850 108.800 -1.115 0.000 2.682 116 G HA2 0.402 4.362 3.960 -0.000 0.000 0.300 116 G HA3 0.402 4.362 3.960 -0.000 0.000 0.300 116 G C -1.103 173.465 174.900 -0.553 0.000 1.391 116 G CA -0.869 43.804 45.100 -0.711 0.000 0.990 116 G HN 0.663 nan 8.290 nan 0.000 0.501 117 S N 0.200 115.800 115.700 -0.166 0.000 2.575 117 S HA 0.031 4.501 4.470 -0.000 0.000 0.295 117 S C 1.278 175.908 174.600 0.050 0.000 1.267 117 S CA 0.739 58.991 58.200 0.087 0.000 1.074 117 S CB 0.881 64.170 63.200 0.149 0.000 0.829 117 S HN 0.845 nan 8.310 nan 0.000 0.497 118 D N 1.523 121.986 120.400 0.106 0.000 2.355 118 D HA 0.014 4.654 4.640 -0.000 0.000 0.218 118 D C 0.513 176.856 176.300 0.072 0.000 1.004 118 D CA 0.318 54.368 54.000 0.084 0.000 0.880 118 D CB 0.197 41.064 40.800 0.112 0.000 0.911 118 D HN 0.418 nan 8.370 nan 0.000 0.528 119 S N -2.156 113.590 115.700 0.078 0.000 2.588 119 S HA 0.265 4.735 4.470 -0.000 0.000 0.269 119 S C 0.548 175.186 174.600 0.063 0.000 1.157 119 S CA -0.576 57.662 58.200 0.063 0.000 0.824 119 S CB 1.312 64.549 63.200 0.062 0.000 1.126 119 S HN -0.156 nan 8.310 nan 0.000 0.464 120 V N 1.349 121.294 119.914 0.051 0.000 2.469 120 V HA -0.143 3.977 4.120 -0.000 0.000 0.251 120 V C 2.662 178.788 176.094 0.052 0.000 1.064 120 V CA 2.468 64.796 62.300 0.047 0.000 1.066 120 V CB -1.019 30.826 31.823 0.037 0.000 0.667 120 V HN 1.002 nan 8.190 nan 0.000 0.461 121 E N 0.199 120.430 120.200 0.052 0.000 2.028 121 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 121 E C 2.364 179.002 176.600 0.064 0.000 0.988 121 E CA 1.495 57.925 56.400 0.051 0.000 0.799 121 E CB -0.065 29.662 29.700 0.045 0.000 0.755 121 E HN 0.609 nan 8.360 nan 0.000 0.447 122 S N 0.897 116.645 115.700 0.080 0.000 2.370 122 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 122 S C 2.029 176.705 174.600 0.127 0.000 1.033 122 S CA 0.996 59.261 58.200 0.108 0.000 1.011 122 S CB -0.340 62.943 63.200 0.137 0.000 0.852 122 S HN 0.469 nan 8.310 nan 0.000 0.457 123 A N 2.073 124.964 122.820 0.119 0.000 1.841 123 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 123 A C 2.095 179.742 177.584 0.106 0.000 1.199 123 A CA 1.729 53.844 52.037 0.129 0.000 0.621 123 A CB -0.722 18.334 19.000 0.094 0.000 0.835 123 A HN 0.401 nan 8.150 nan 0.000 0.445 124 R N -0.338 120.207 120.500 0.075 0.000 2.200 124 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 124 R C 1.946 178.283 176.300 0.062 0.000 1.127 124 R CA 1.679 57.816 56.100 0.061 0.000 0.989 124 R CB -0.126 30.201 30.300 0.044 0.000 0.869 124 R HN 0.613 nan 8.270 nan 0.000 0.459 125 K N -0.426 120.014 120.400 0.066 0.000 2.099 125 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 125 K C 1.826 178.463 176.600 0.062 0.000 1.047 125 K CA 1.046 57.366 56.287 0.056 0.000 0.963 125 K CB 0.082 32.611 32.500 0.048 0.000 0.759 125 K HN 0.228 nan 8.250 nan 0.000 0.451 126 E N 1.421 121.669 120.200 0.080 0.000 2.106 126 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 126 E C 2.046 178.626 176.600 -0.034 0.000 0.984 126 E CA 0.688 57.112 56.400 0.041 0.000 0.806 126 E CB -0.114 29.600 29.700 0.023 0.000 0.750 126 E HN 0.207 nan 8.360 nan 0.000 0.458 127 I N 1.601 122.190 120.570 0.031 0.000 2.208 127 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 127 I C 2.210 178.444 176.117 0.195 0.000 1.097 127 I CA 1.650 63.034 61.300 0.139 0.000 1.363 127 I CB -0.604 37.474 38.000 0.131 0.000 1.051 127 I HN -0.001 nan 8.210 nan 0.000 0.413 128 A N 0.822 123.715 122.820 0.123 0.000 1.930 128 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 128 A C 2.221 179.867 177.584 0.104 0.000 1.175 128 A CA 1.620 53.722 52.037 0.108 0.000 0.627 128 A CB -0.906 18.133 19.000 0.064 0.000 0.815 128 A HN 0.525 nan 8.150 nan 0.000 0.443 129 L N -1.362 119.909 121.223 0.081 0.000 1.976 129 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 129 L C 2.198 179.123 176.870 0.092 0.000 1.071 129 L CA 2.049 56.903 54.840 0.024 0.000 0.746 129 L CB -0.900 41.086 42.059 -0.121 0.000 0.890 129 L HN 0.564 nan 8.230 nan 0.000 0.432 130 W N -1.121 120.174 121.300 -0.008 0.000 2.418 130 W HA -0.027 4.633 4.660 -0.000 0.000 0.292 130 W C 0.913 177.216 176.519 -0.359 0.000 1.213 130 W CA 0.426 57.692 57.345 -0.133 0.000 1.283 130 W CB -0.415 28.853 29.460 -0.320 0.000 1.119 130 W HN -0.027 nan 8.180 nan 0.000 0.542 131 F N 1.741 121.805 119.950 0.190 0.000 2.389 131 F HA 0.288 4.815 4.527 -0.000 0.000 0.327 131 F C -1.274 174.562 175.800 0.060 0.000 1.204 131 F CA -2.425 55.640 58.000 0.109 0.000 1.209 131 F CB 0.356 39.419 39.000 0.105 0.000 1.460 131 F HN -0.253 nan 8.300 nan 0.000 0.537 132 P HA -0.164 nan 4.420 nan 0.000 0.219 132 P C 0.466 177.817 177.300 0.085 0.000 1.146 132 P CA 1.372 64.522 63.100 0.083 0.000 0.808 132 P CB 0.394 32.111 31.700 0.028 0.000 0.779 133 D N -0.412 120.049 120.400 0.103 0.000 2.363 133 D HA 0.227 4.867 4.640 -0.000 0.000 0.226 133 D C 1.339 177.695 176.300 0.094 0.000 1.020 133 D CA 1.090 55.141 54.000 0.085 0.000 0.892 133 D CB -0.282 40.566 40.800 0.079 0.000 0.900 133 D HN 0.258 nan 8.370 nan 0.000 0.531 134 G N 0.959 109.834 108.800 0.124 0.000 2.710 134 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.668 134 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.668 134 G C -2.639 172.299 174.900 0.063 0.000 1.320 134 G CA -0.776 44.374 45.100 0.084 0.000 0.860 134 G HN 0.050 nan 8.290 nan 0.000 0.538 135 P HA 0.596 nan 4.420 nan 0.000 0.281 135 P C -0.430 176.863 177.300 -0.012 0.000 1.264 135 P CA -0.521 62.541 63.100 -0.063 0.000 0.824 135 P CB 1.646 33.292 31.700 -0.091 0.000 1.092 136 V N 2.821 122.730 119.914 -0.008 0.000 2.348 136 V HA 0.193 4.313 4.120 -0.000 0.000 0.270 136 V C 0.552 176.738 176.094 0.152 0.000 1.037 136 V CA -0.544 61.790 62.300 0.056 0.000 0.872 136 V CB 0.021 31.866 31.823 0.037 0.000 1.002 136 V HN 0.502 nan 8.190 nan 0.000 0.464 137 N N 5.757 124.538 118.700 0.135 0.000 2.508 137 N HA 0.546 5.285 4.740 -0.000 0.000 0.285 137 N C -0.678 175.027 175.510 0.323 0.000 1.144 137 N CA -0.276 52.869 53.050 0.158 0.000 0.978 137 N CB 2.051 40.566 38.487 0.048 0.000 1.180 137 N HN 0.841 nan 8.380 nan 0.000 0.484 138 W N -0.341 120.941 121.300 -0.030 0.000 3.002 138 W HA 0.242 4.902 4.660 -0.000 0.000 0.346 138 W C -1.801 174.711 176.519 -0.011 0.000 1.158 138 W CA -0.653 56.681 57.345 -0.019 0.000 1.150 138 W CB 0.365 29.819 29.460 -0.010 0.000 1.446 138 W HN 0.222 nan 8.180 nan 0.000 0.564 139 Q N 1.615 121.462 119.800 0.078 0.000 2.356 139 Q HA 0.382 4.722 4.340 -0.000 0.000 0.270 139 Q C -0.456 175.555 176.000 0.017 0.000 1.058 139 Q CA -0.807 54.898 55.803 -0.163 0.000 0.802 139 Q CB 2.431 31.082 28.738 -0.145 0.000 1.303 139 Q HN 0.411 nan 8.270 nan 0.000 0.444 140 S N 0.829 116.470 115.700 -0.099 0.000 2.510 140 S HA 0.042 4.511 4.470 -0.000 0.000 0.279 140 S C 1.230 175.956 174.600 0.210 0.000 1.284 140 S CA 0.303 58.588 58.200 0.142 0.000 1.059 140 S CB 0.409 63.676 63.200 0.112 0.000 0.901 140 S HN 0.658 nan 8.310 nan 0.000 0.491 141 S N 3.727 119.571 115.700 0.239 0.000 2.469 141 S HA -0.117 4.353 4.470 -0.000 0.000 0.238 141 S C 1.411 176.149 174.600 0.230 0.000 0.998 141 S CA 1.076 59.397 58.200 0.201 0.000 0.957 141 S CB -0.750 62.560 63.200 0.184 0.000 0.764 141 S HN 1.231 nan 8.310 nan 0.000 0.514 142 V N -1.577 118.491 119.914 0.257 0.000 3.596 142 V HA 0.353 4.473 4.120 -0.000 0.000 0.289 142 V C 1.830 178.079 176.094 0.258 0.000 1.336 142 V CA 0.627 63.119 62.300 0.321 0.000 1.137 142 V CB -1.412 30.576 31.823 0.275 0.000 0.966 142 V HN 0.522 nan 8.190 nan 0.000 0.428 143 H N 3.287 122.434 119.070 0.128 0.000 2.325 143 H HA -0.087 4.469 4.556 -0.000 0.000 0.293 143 H C -0.206 175.171 175.328 0.083 0.000 1.106 143 H CA 3.191 59.317 56.048 0.131 0.000 1.247 143 H CB -0.899 28.910 29.762 0.080 0.000 1.359 143 H HN 0.457 nan 8.280 nan 0.000 0.488 144 P HA -0.139 nan 4.420 nan 0.000 0.234 144 P C 0.452 177.474 177.300 -0.463 0.000 1.167 144 P CA 1.326 64.249 63.100 -0.295 0.000 0.763 144 P CB -0.346 31.108 31.700 -0.411 0.000 0.835 145 W N -1.142 120.136 121.300 -0.037 0.000 3.107 145 W HA 0.119 4.779 4.660 -0.000 0.000 0.293 145 W C 1.922 178.352 176.519 -0.148 0.000 1.239 145 W CA -0.174 57.131 57.345 -0.067 0.000 1.653 145 W CB 0.067 29.503 29.460 -0.039 0.000 1.068 145 W HN -0.297 nan 8.180 nan 0.000 0.615 146 V N -1.332 118.544 119.914 -0.063 0.000 2.949 146 V HA 0.056 4.176 4.120 -0.000 0.000 0.245 146 V C -0.159 175.559 176.094 -0.628 0.000 1.086 146 V CA 0.874 62.961 62.300 -0.355 0.000 1.097 146 V CB -0.397 31.154 31.823 -0.453 0.000 0.762 146 V HN -0.088 nan 8.190 nan 0.000 0.470 147 Y N -0.747 119.397 120.300 -0.260 0.000 2.602 147 Y HA 0.560 5.109 4.550 -0.000 0.000 0.342 147 Y C 0.332 176.115 175.900 -0.196 0.000 1.029 147 Y CA -1.166 56.787 58.100 -0.245 0.000 1.080 147 Y CB 1.254 39.492 38.460 -0.370 0.000 1.284 147 Y HN -0.047 nan 8.280 nan 0.000 0.485 148 E N 0.345 120.580 120.200 0.059 0.000 2.250 148 E HA 0.482 4.832 4.350 -0.000 0.000 0.265 148 E C -0.643 175.958 176.600 0.001 0.000 1.033 148 E CA -0.340 56.061 56.400 0.002 0.000 0.888 148 E CB 1.333 31.040 29.700 0.012 0.000 1.151 148 E HN 0.741 nan 8.360 nan 0.000 0.412 149 T N 0.000 114.540 114.554 -0.023 0.000 3.816 149 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 149 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 149 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 149 T HN 0.000 nan 8.240 nan 0.000 0.658