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 1tkp_1_C DATA FIRST_RESID 7 DATA SEQUENCE ARATAGEVEG SDALRMDADR AEQCVDALNA DLANVYVLYH QLKKHHWNVE DATA SEQUENCE GAEFRDLHLF LGEAAETAEE VADELAERVQ ALGGVPHASP ETLQAEASVD DATA SEQUENCE VEDEDVYDIR TSLANDMAIY GDIIEATREH TELAENLGDH ATAHMLREGL DATA SEQUENCE IELEDDAHHI EHYLEDDTLV TQGAL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.583 177.584 -0.001 0.000 1.274 7 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 7 A CB 0.000 19.000 19.000 0.001 0.000 0.831 8 R N 0.120 120.619 120.500 -0.002 0.000 2.115 8 R HA 0.253 4.593 4.340 0.001 0.000 0.230 8 R C 0.792 177.090 176.300 -0.004 0.000 1.111 8 R CA 1.772 57.871 56.100 -0.003 0.000 0.976 8 R CB 0.111 30.409 30.300 -0.003 0.000 0.870 8 R HN 1.158 nan 8.270 nan 0.000 0.445 9 A N -0.918 121.900 122.820 -0.004 0.000 2.606 9 A HA 0.520 4.841 4.320 0.001 0.000 0.293 9 A C -1.086 176.497 177.584 -0.003 0.000 1.082 9 A CA -0.586 51.448 52.037 -0.005 0.000 0.685 9 A CB 1.992 20.986 19.000 -0.009 0.000 1.284 9 A HN -0.005 nan 8.150 nan 0.000 0.408 10 T N 1.222 115.774 114.554 -0.003 0.000 2.856 10 T HA 0.653 5.003 4.350 0.001 0.000 0.283 10 T C 0.347 175.048 174.700 0.002 0.000 1.008 10 T CA 0.406 62.506 62.100 0.001 0.000 0.997 10 T CB 1.454 70.322 68.868 0.000 0.000 0.992 10 T HN 1.545 nan 8.240 nan 0.000 0.454 11 A N 1.445 124.272 122.820 0.011 0.000 2.498 11 A HA 0.526 4.846 4.320 0.001 0.000 0.239 11 A C 1.545 179.138 177.584 0.014 0.000 1.068 11 A CA 0.620 52.668 52.037 0.018 0.000 0.766 11 A CB -0.768 18.259 19.000 0.046 0.000 1.003 11 A HN 1.637 nan 8.150 nan 0.000 0.497 12 G N 1.027 109.828 108.800 0.002 0.000 2.213 12 G HA2 -0.185 3.775 3.960 0.001 0.000 0.236 12 G HA3 -0.185 3.775 3.960 0.001 0.000 0.236 12 G C 0.142 175.033 174.900 -0.013 0.000 0.991 12 G CA 0.402 45.502 45.100 0.000 0.000 0.629 12 G HN 0.853 nan 8.290 nan 0.000 0.517 13 E N -0.169 120.022 120.200 -0.015 0.000 2.313 13 E HA 0.549 4.899 4.350 0.001 0.000 0.272 13 E C -0.555 176.030 176.600 -0.026 0.000 1.038 13 E CA -0.354 56.036 56.400 -0.017 0.000 0.863 13 E CB 1.922 31.615 29.700 -0.012 0.000 1.060 13 E HN 0.173 nan 8.360 nan 0.000 0.402 14 V N 3.246 123.145 119.914 -0.025 0.000 2.509 14 V HA 0.050 4.170 4.120 0.001 0.000 0.289 14 V C 0.484 176.563 176.094 -0.025 0.000 1.026 14 V CA -0.544 61.738 62.300 -0.030 0.000 0.872 14 V CB 1.304 33.105 31.823 -0.037 0.000 1.017 14 V HN 0.817 nan 8.190 nan 0.000 0.436 15 E N 3.984 124.170 120.200 -0.023 0.000 2.474 15 E HA 0.395 4.745 4.350 0.001 0.000 0.195 15 E C 0.845 177.434 176.600 -0.019 0.000 1.039 15 E CA 0.582 56.971 56.400 -0.019 0.000 0.881 15 E CB 0.878 30.569 29.700 -0.015 0.000 0.970 15 E HN 1.039 nan 8.360 nan 0.000 0.486 16 G N 1.008 109.795 108.800 -0.023 0.000 2.697 16 G HA2 -0.264 3.696 3.960 0.001 0.000 0.240 16 G HA3 -0.264 3.696 3.960 0.001 0.000 0.240 16 G C -0.499 174.390 174.900 -0.019 0.000 1.346 16 G CA -0.049 45.037 45.100 -0.022 0.000 0.887 16 G HN 0.524 nan 8.290 nan 0.000 0.569 17 S N -1.161 114.529 115.700 -0.017 0.000 2.572 17 S HA 0.561 5.032 4.470 0.001 0.000 0.274 17 S C 0.499 175.093 174.600 -0.011 0.000 1.150 17 S CA 0.479 58.671 58.200 -0.013 0.000 0.944 17 S CB 1.718 64.910 63.200 -0.013 0.000 1.071 17 S HN 0.571 nan 8.310 nan 0.000 0.479 18 D N 3.300 123.694 120.400 -0.009 0.000 2.123 18 D HA -0.012 4.628 4.640 0.001 0.000 0.200 18 D C 2.130 178.426 176.300 -0.006 0.000 0.976 18 D CA 1.291 55.287 54.000 -0.007 0.000 0.831 18 D CB -0.039 40.757 40.800 -0.007 0.000 0.974 18 D HN 0.675 nan 8.370 nan 0.000 0.469 19 A N 1.266 124.082 122.820 -0.006 0.000 1.892 19 A HA -0.152 4.168 4.320 0.001 0.000 0.218 19 A C 2.220 179.802 177.584 -0.004 0.000 1.188 19 A CA 1.127 53.161 52.037 -0.004 0.000 0.631 19 A CB -0.744 18.253 19.000 -0.004 0.000 0.822 19 A HN 0.219 nan 8.150 nan 0.000 0.447 20 L N -1.533 119.687 121.223 -0.005 0.000 2.591 20 L HA 0.090 4.430 4.340 0.001 0.000 0.228 20 L C 0.197 177.064 176.870 -0.005 0.000 1.133 20 L CA -0.270 54.567 54.840 -0.004 0.000 0.880 20 L CB -0.126 41.929 42.059 -0.007 0.000 1.033 20 L HN 0.308 nan 8.230 nan 0.000 0.450 21 R N 0.376 120.872 120.500 -0.006 0.000 3.333 21 R HA -0.199 4.141 4.340 0.001 0.000 0.256 21 R C -0.308 175.985 176.300 -0.011 0.000 1.010 21 R CA 0.613 56.709 56.100 -0.007 0.000 0.680 21 R CB -1.860 28.438 30.300 -0.003 0.000 1.102 21 R HN 0.269 nan 8.270 nan 0.000 0.440 22 M N 2.069 121.661 119.600 -0.014 0.000 2.043 22 M HA 0.175 4.655 4.480 0.001 0.000 0.322 22 M C -0.068 176.220 176.300 -0.020 0.000 0.962 22 M CA -0.705 54.583 55.300 -0.020 0.000 0.927 22 M CB 0.968 33.553 32.600 -0.024 0.000 1.466 22 M HN 0.187 nan 8.290 nan 0.000 0.412 23 D N 3.139 123.527 120.400 -0.019 0.000 2.357 23 D HA 0.163 4.803 4.640 0.001 0.000 0.242 23 D C 0.589 176.876 176.300 -0.021 0.000 1.153 23 D CA 0.075 54.065 54.000 -0.018 0.000 0.918 23 D CB 1.005 41.795 40.800 -0.016 0.000 1.181 23 D HN 0.674 nan 8.370 nan 0.000 0.435 24 A N 1.408 124.217 122.820 -0.019 0.000 1.978 24 A HA -0.265 4.055 4.320 0.001 0.000 0.220 24 A C 1.801 179.370 177.584 -0.023 0.000 1.170 24 A CA 2.163 54.187 52.037 -0.021 0.000 0.636 24 A CB -0.734 18.255 19.000 -0.018 0.000 0.810 24 A HN 0.792 nan 8.150 nan 0.000 0.448 25 D N -0.861 119.527 120.400 -0.021 0.000 2.078 25 D HA -0.164 4.477 4.640 0.001 0.000 0.193 25 D C 2.192 178.475 176.300 -0.028 0.000 0.990 25 D CA 1.554 55.541 54.000 -0.022 0.000 0.827 25 D CB -0.161 40.628 40.800 -0.019 0.000 0.975 25 D HN 0.381 nan 8.370 nan 0.000 0.451 26 R N -0.213 120.269 120.500 -0.030 0.000 2.083 26 R HA -0.084 4.256 4.340 0.001 0.000 0.237 26 R C 2.418 178.692 176.300 -0.044 0.000 1.137 26 R CA 1.303 57.380 56.100 -0.038 0.000 0.951 26 R CB -0.495 29.781 30.300 -0.041 0.000 0.851 26 R HN 0.244 nan 8.270 nan 0.000 0.434 27 A N 0.967 123.763 122.820 -0.040 0.000 1.986 27 A HA -0.277 4.044 4.320 0.001 0.000 0.220 27 A C 1.989 179.544 177.584 -0.049 0.000 1.171 27 A CA 1.964 53.975 52.037 -0.043 0.000 0.640 27 A CB -0.491 18.487 19.000 -0.037 0.000 0.811 27 A HN 0.543 nan 8.150 nan 0.000 0.451 28 E N -0.447 119.727 120.200 -0.044 0.000 2.112 28 E HA -0.198 4.152 4.350 0.001 0.000 0.190 28 E C 2.059 178.626 176.600 -0.055 0.000 0.979 28 E CA 0.979 57.352 56.400 -0.045 0.000 0.814 28 E CB -0.257 29.423 29.700 -0.034 0.000 0.762 28 E HN 0.737 nan 8.360 nan 0.000 0.460 29 Q N -0.040 119.729 119.800 -0.053 0.000 2.077 29 Q HA -0.219 4.122 4.340 0.001 0.000 0.206 29 Q C 2.469 178.413 176.000 -0.094 0.000 0.989 29 Q CA 2.024 57.789 55.803 -0.064 0.000 0.853 29 Q CB -0.247 28.459 28.738 -0.053 0.000 0.907 29 Q HN 0.464 nan 8.270 nan 0.000 0.418 30 C N -0.417 118.829 119.300 -0.089 0.000 2.466 30 C HA -0.038 4.422 4.460 0.001 0.000 0.278 30 C C 2.735 177.653 174.990 -0.121 0.000 1.288 30 C CA 0.070 59.022 59.018 -0.109 0.000 1.722 30 C CB -0.780 26.912 27.740 -0.081 0.000 2.017 30 C HN 0.331 nan 8.230 nan 0.000 0.488 31 V N 1.726 121.583 119.914 -0.095 0.000 2.282 31 V HA -0.265 3.855 4.120 0.001 0.000 0.249 31 V C 2.135 178.162 176.094 -0.112 0.000 1.057 31 V CA 2.430 64.672 62.300 -0.098 0.000 1.032 31 V CB -0.731 31.041 31.823 -0.085 0.000 0.645 31 V HN 0.468 nan 8.190 nan 0.000 0.447 32 D N 0.114 120.452 120.400 -0.103 0.000 2.117 32 D HA -0.109 4.532 4.640 0.001 0.000 0.197 32 D C 2.215 178.442 176.300 -0.121 0.000 0.987 32 D CA 1.625 55.574 54.000 -0.085 0.000 0.829 32 D CB -0.399 40.364 40.800 -0.062 0.000 0.961 32 D HN 0.446 nan 8.370 nan 0.000 0.460 33 A N 0.421 123.093 122.820 -0.247 0.000 1.902 33 A HA -0.115 4.206 4.320 0.001 0.000 0.217 33 A C 2.355 179.771 177.584 -0.280 0.000 1.181 33 A CA 0.952 52.677 52.037 -0.520 0.000 0.623 33 A CB -0.709 17.671 19.000 -1.033 0.000 0.818 33 A HN 0.221 nan 8.150 nan 0.000 0.443 34 L N -0.656 120.469 121.223 -0.164 0.000 2.109 34 L HA -0.118 4.222 4.340 0.001 0.000 0.207 34 L C 2.332 179.191 176.870 -0.019 0.000 1.086 34 L CA 0.935 55.742 54.840 -0.056 0.000 0.760 34 L CB -0.531 41.492 42.059 -0.061 0.000 0.910 34 L HN 0.333 nan 8.230 nan 0.000 0.437 35 N N 0.311 118.980 118.700 -0.053 0.000 2.244 35 N HA -0.108 4.632 4.740 0.001 0.000 0.183 35 N C 1.793 177.393 175.510 0.149 0.000 1.016 35 N CA 1.398 54.425 53.050 -0.038 0.000 0.866 35 N CB 0.026 38.348 38.487 -0.276 0.000 0.980 35 N HN 0.296 nan 8.380 nan 0.000 0.430 36 A N 0.575 123.469 122.820 0.124 0.000 1.929 36 A HA -0.079 4.242 4.320 0.001 0.000 0.216 36 A C 1.805 179.479 177.584 0.151 0.000 1.176 36 A CA 1.211 53.346 52.037 0.163 0.000 0.628 36 A CB -0.285 18.801 19.000 0.144 0.000 0.816 36 A HN 0.114 nan 8.150 nan 0.000 0.444 37 D N -0.146 120.348 120.400 0.156 0.000 2.104 37 D HA -0.163 4.478 4.640 0.001 0.000 0.194 37 D C 1.832 178.178 176.300 0.077 0.000 0.994 37 D CA 1.344 55.413 54.000 0.115 0.000 0.830 37 D CB -0.471 40.402 40.800 0.122 0.000 0.959 37 D HN 0.319 nan 8.370 nan 0.000 0.452 38 L N 0.904 122.180 121.223 0.088 0.000 2.043 38 L HA -0.179 4.161 4.340 0.001 0.000 0.212 38 L C 2.057 179.021 176.870 0.157 0.000 1.075 38 L CA 2.015 56.911 54.840 0.094 0.000 0.752 38 L CB -0.881 41.251 42.059 0.123 0.000 0.891 38 L HN -0.001 nan 8.230 nan 0.000 0.432 39 A N -0.880 122.049 122.820 0.181 0.000 1.897 39 A HA -0.153 4.167 4.320 0.001 0.000 0.215 39 A C 2.093 179.747 177.584 0.117 0.000 1.181 39 A CA 1.507 53.637 52.037 0.155 0.000 0.620 39 A CB -0.669 18.381 19.000 0.083 0.000 0.821 39 A HN 0.566 nan 8.150 nan 0.000 0.443 40 N N 0.171 118.917 118.700 0.078 0.000 2.142 40 N HA -0.105 4.635 4.740 0.001 0.000 0.186 40 N C 1.641 177.159 175.510 0.014 0.000 1.023 40 N CA 1.543 54.615 53.050 0.036 0.000 0.852 40 N CB -0.463 38.033 38.487 0.015 0.000 0.998 40 N HN 0.232 nan 8.380 nan 0.000 0.424 41 V N 0.088 120.002 119.914 0.000 0.000 2.548 41 V HA -0.172 3.948 4.120 0.001 0.000 0.249 41 V C 1.710 177.791 176.094 -0.023 0.000 1.055 41 V CA 1.134 63.394 62.300 -0.067 0.000 1.065 41 V CB -0.591 31.159 31.823 -0.122 0.000 0.681 41 V HN 0.329 nan 8.190 nan 0.000 0.462 42 Y N 0.123 120.438 120.300 0.024 0.000 2.314 42 Y HA -0.167 4.384 4.550 0.001 0.000 0.293 42 Y C 2.427 178.445 175.900 0.197 0.000 1.129 42 Y CA 1.289 59.443 58.100 0.091 0.000 1.201 42 Y CB 0.255 38.765 38.460 0.084 0.000 0.999 42 Y HN 0.286 nan 8.280 nan 0.000 0.541 43 V N -1.879 118.191 119.914 0.260 0.000 2.488 43 V HA -0.198 3.922 4.120 0.001 0.000 0.246 43 V C 2.053 178.203 176.094 0.093 0.000 1.046 43 V CA 1.266 63.676 62.300 0.183 0.000 1.053 43 V CB -0.923 30.945 31.823 0.076 0.000 0.679 43 V HN 0.354 nan 8.190 nan 0.000 0.458 44 L N 0.507 121.736 121.223 0.009 0.000 1.990 44 L HA -0.185 4.155 4.340 0.001 0.000 0.213 44 L C 2.484 179.298 176.870 -0.094 0.000 1.072 44 L CA 2.941 57.711 54.840 -0.118 0.000 0.755 44 L CB -1.272 40.636 42.059 -0.252 0.000 0.889 44 L HN 0.564 nan 8.230 nan 0.000 0.432 45 Y N -0.311 119.899 120.300 -0.150 0.000 2.081 45 Y HA -0.340 4.210 4.550 0.001 0.000 0.280 45 Y C 2.689 178.442 175.900 -0.245 0.000 1.163 45 Y CA 2.433 60.412 58.100 -0.202 0.000 1.135 45 Y CB -0.626 37.737 38.460 -0.162 0.000 0.970 45 Y HN 0.400 nan 8.280 nan 0.000 0.498 46 H N -0.375 118.619 119.070 -0.128 0.000 2.423 46 H HA -0.157 4.399 4.556 0.001 0.000 0.297 46 H C 2.191 177.285 175.328 -0.390 0.000 1.075 46 H CA 1.767 57.624 56.048 -0.319 0.000 1.342 46 H CB -0.209 29.531 29.762 -0.036 0.000 1.395 46 H HN 0.535 nan 8.280 nan 0.000 0.530 47 Q N 0.622 120.307 119.800 -0.192 0.000 2.119 47 Q HA -0.063 4.277 4.340 0.001 0.000 0.201 47 Q C 2.372 178.020 176.000 -0.587 0.000 0.972 47 Q CA 0.617 56.198 55.803 -0.369 0.000 0.847 47 Q CB 0.102 28.672 28.738 -0.281 0.000 0.903 47 Q HN 0.378 nan 8.270 nan 0.000 0.433 48 L N 0.079 121.033 121.223 -0.449 0.000 2.093 48 L HA -0.164 4.176 4.340 0.001 0.000 0.208 48 L C 2.387 178.950 176.870 -0.511 0.000 1.085 48 L CA 0.691 55.310 54.840 -0.368 0.000 0.755 48 L CB -0.288 41.594 42.059 -0.296 0.000 0.904 48 L HN 0.083 nan 8.230 nan 0.000 0.435 49 K N 0.555 120.484 120.400 -0.785 0.000 2.026 49 K HA -0.214 4.107 4.320 0.001 0.000 0.208 49 K C 2.003 177.804 176.600 -1.332 0.000 1.048 49 K CA 1.333 56.920 56.287 -1.167 0.000 0.929 49 K CB -0.292 31.374 32.500 -1.390 0.000 0.713 49 K HN 0.217 nan 8.250 nan 0.000 0.439 50 K N 0.280 120.134 120.400 -0.911 0.000 2.032 50 K HA -0.185 4.135 4.320 0.001 0.000 0.209 50 K C 1.978 178.537 176.600 -0.068 0.000 1.048 50 K CA 1.736 57.795 56.287 -0.379 0.000 0.927 50 K CB -0.173 32.212 32.500 -0.192 0.000 0.712 50 K HN 0.393 nan 8.250 nan 0.000 0.441 51 H N -2.038 116.958 119.070 -0.124 0.000 2.423 51 H HA -0.126 4.430 4.556 0.001 0.000 0.297 51 H C 2.191 177.527 175.328 0.013 0.000 1.075 51 H CA 1.064 57.106 56.048 -0.009 0.000 1.342 51 H CB -0.103 29.669 29.762 0.015 0.000 1.395 51 H HN 0.447 nan 8.280 nan 0.000 0.530 52 H N 0.361 119.367 119.070 -0.108 0.000 2.319 52 H HA -0.218 4.338 4.556 0.001 0.000 0.297 52 H C 1.644 177.009 175.328 0.061 0.000 1.097 52 H CA 2.091 58.033 56.048 -0.177 0.000 1.285 52 H CB -0.247 29.235 29.762 -0.466 0.000 1.368 52 H HN 0.366 nan 8.280 nan 0.000 0.495 53 W N 0.472 121.782 121.300 0.016 0.000 2.402 53 W HA -0.024 4.637 4.660 0.001 0.000 0.286 53 W C 1.484 178.039 176.519 0.061 0.000 1.221 53 W CA 0.742 58.097 57.345 0.017 0.000 1.257 53 W CB -0.525 28.979 29.460 0.074 0.000 1.120 53 W HN 0.401 nan 8.180 nan 0.000 0.551 54 N N -0.477 118.404 118.700 0.302 0.000 2.250 54 N HA -0.021 4.719 4.740 0.001 0.000 0.190 54 N C 0.458 176.057 175.510 0.149 0.000 1.116 54 N CA 0.100 53.275 53.050 0.208 0.000 0.881 54 N CB 0.845 39.452 38.487 0.199 0.000 1.006 54 N HN -0.193 nan 8.380 nan 0.000 0.491 55 V N 1.951 121.977 119.914 0.187 0.000 2.673 55 V HA -0.002 4.118 4.120 0.001 0.000 0.303 55 V C -0.132 176.073 176.094 0.184 0.000 1.046 55 V CA 0.538 62.941 62.300 0.171 0.000 1.126 55 V CB 0.360 32.298 31.823 0.191 0.000 0.934 55 V HN 0.159 nan 8.190 nan 0.000 0.487 56 E N 3.989 124.250 120.200 0.101 0.000 2.429 56 E HA 0.770 5.120 4.350 0.001 0.000 0.276 56 E C -0.046 176.593 176.600 0.065 0.000 0.953 56 E CA -0.300 56.093 56.400 -0.011 0.000 0.787 56 E CB 2.099 31.747 29.700 -0.087 0.000 1.307 56 E HN 1.248 nan 8.360 nan 0.000 0.458 57 G N 0.070 108.891 108.800 0.034 0.000 2.466 57 G HA2 -0.047 3.914 3.960 0.001 0.000 0.316 57 G HA3 -0.047 3.914 3.960 0.001 0.000 0.316 57 G C 0.525 175.514 174.900 0.148 0.000 1.270 57 G CA -0.125 45.017 45.100 0.069 0.000 0.982 57 G HN 0.670 nan 8.290 nan 0.000 0.506 58 A N -0.851 122.027 122.820 0.097 0.000 2.024 58 A HA 0.162 4.483 4.320 0.001 0.000 0.220 58 A C 1.675 179.324 177.584 0.108 0.000 1.164 58 A CA 2.650 54.743 52.037 0.094 0.000 0.643 58 A CB -0.286 18.747 19.000 0.055 0.000 0.806 58 A HN 0.850 nan 8.150 nan 0.000 0.451 59 E N -1.517 118.747 120.200 0.106 0.000 2.685 59 E HA 0.239 4.589 4.350 0.001 0.000 0.208 59 E C 0.761 177.387 176.600 0.044 0.000 0.996 59 E CA -0.265 56.170 56.400 0.058 0.000 1.054 59 E CB -0.039 29.679 29.700 0.030 0.000 1.075 59 E HN 0.745 nan 8.360 nan 0.000 0.460 60 F N 0.116 120.070 119.950 0.005 0.000 2.186 60 F HA 0.015 4.542 4.527 0.001 0.000 0.299 60 F C 2.009 177.841 175.800 0.052 0.000 1.090 60 F CA 0.917 58.926 58.000 0.014 0.000 1.307 60 F CB 0.130 39.129 39.000 -0.001 0.000 1.019 60 F HN -0.055 nan 8.300 nan 0.000 0.489 61 R N 0.810 120.552 120.500 -1.264 0.000 2.075 61 R HA -0.172 4.168 4.340 0.001 0.000 0.232 61 R C 1.883 177.977 176.300 -0.343 0.000 1.126 61 R CA 2.009 57.411 56.100 -1.163 0.000 0.963 61 R CB -0.948 28.745 30.300 -1.011 0.000 0.858 61 R HN 0.430 nan 8.270 nan 0.000 0.435 62 D N 0.335 120.628 120.400 -0.179 0.000 2.116 62 D HA -0.180 4.460 4.640 0.001 0.000 0.193 62 D C 2.089 178.448 176.300 0.098 0.000 0.998 62 D CA 1.360 55.361 54.000 0.001 0.000 0.836 62 D CB -0.076 40.750 40.800 0.043 0.000 0.951 62 D HN 0.202 nan 8.370 nan 0.000 0.449 63 L N -0.947 120.284 121.223 0.014 0.000 2.093 63 L HA -0.124 4.216 4.340 0.001 0.000 0.208 63 L C 2.345 179.326 176.870 0.185 0.000 1.085 63 L CA 1.224 56.077 54.840 0.022 0.000 0.755 63 L CB -0.490 41.503 42.059 -0.110 0.000 0.904 63 L HN 0.257 nan 8.230 nan 0.000 0.435 64 H N 0.003 119.095 119.070 0.037 0.000 2.387 64 H HA -0.177 4.379 4.556 0.001 0.000 0.299 64 H C 2.110 177.570 175.328 0.219 0.000 1.099 64 H CA 1.744 57.841 56.048 0.082 0.000 1.315 64 H CB 0.135 29.863 29.762 -0.057 0.000 1.380 64 H HN 0.198 nan 8.280 nan 0.000 0.513 65 L N -1.196 120.177 121.223 0.250 0.000 2.127 65 L HA -0.039 4.301 4.340 0.001 0.000 0.203 65 L C 2.160 179.128 176.870 0.164 0.000 1.080 65 L CA 0.754 55.715 54.840 0.202 0.000 0.768 65 L CB -0.409 41.756 42.059 0.177 0.000 0.924 65 L HN 0.287 nan 8.230 nan 0.000 0.444 66 F N 1.037 121.051 119.950 0.108 0.000 2.134 66 F HA -0.209 4.318 4.527 0.001 0.000 0.299 66 F C 2.081 177.934 175.800 0.088 0.000 1.097 66 F CA 1.575 59.656 58.000 0.135 0.000 1.264 66 F CB -0.222 38.923 39.000 0.242 0.000 1.001 66 F HN -0.128 nan 8.300 nan 0.000 0.479 67 L N 0.034 121.191 121.223 -0.111 0.000 2.093 67 L HA -0.078 4.263 4.340 0.001 0.000 0.208 67 L C 2.822 179.476 176.870 -0.360 0.000 1.085 67 L CA 1.218 55.915 54.840 -0.239 0.000 0.755 67 L CB -1.541 40.542 42.059 0.040 0.000 0.904 67 L HN 0.342 nan 8.230 nan 0.000 0.435 68 G N -0.395 108.197 108.800 -0.347 0.000 2.408 68 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 68 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 68 G C 1.452 176.124 174.900 -0.380 0.000 1.150 68 G CA 0.433 45.137 45.100 -0.659 0.000 0.776 68 G HN 0.409 nan 8.290 nan 0.000 0.542 69 E N 0.497 120.532 120.200 -0.276 0.000 2.072 69 E HA 0.033 4.384 4.350 0.001 0.000 0.190 69 E C 2.914 179.359 176.600 -0.259 0.000 0.982 69 E CA 0.669 56.944 56.400 -0.208 0.000 0.803 69 E CB -0.134 29.486 29.700 -0.133 0.000 0.755 69 E HN 0.400 nan 8.360 nan 0.000 0.453 70 A N 1.667 124.226 122.820 -0.435 0.000 1.898 70 A HA -0.088 4.233 4.320 0.001 0.000 0.216 70 A C 2.414 179.877 177.584 -0.202 0.000 1.181 70 A CA 1.546 53.362 52.037 -0.368 0.000 0.620 70 A CB -0.658 17.943 19.000 -0.666 0.000 0.819 70 A HN 0.281 nan 8.150 nan 0.000 0.442 71 A N -0.140 122.521 122.820 -0.265 0.000 1.873 71 A HA -0.272 4.048 4.320 0.001 0.000 0.218 71 A C 2.076 179.645 177.584 -0.023 0.000 1.193 71 A CA 2.031 53.947 52.037 -0.200 0.000 0.629 71 A CB -0.730 18.021 19.000 -0.414 0.000 0.826 71 A HN 0.671 nan 8.150 nan 0.000 0.447 72 E N -1.080 119.066 120.200 -0.091 0.000 2.058 72 E HA -0.191 4.159 4.350 0.001 0.000 0.194 72 E C 2.041 178.603 176.600 -0.063 0.000 0.997 72 E CA 1.738 58.109 56.400 -0.048 0.000 0.801 72 E CB -0.228 29.430 29.700 -0.070 0.000 0.746 72 E HN 0.555 nan 8.360 nan 0.000 0.450 73 T N 0.455 114.964 114.554 -0.075 0.000 2.720 73 T HA -0.153 4.197 4.350 0.001 0.000 0.268 73 T C 1.774 176.429 174.700 -0.075 0.000 1.037 73 T CA 1.409 63.469 62.100 -0.067 0.000 1.144 73 T CB -0.269 68.566 68.868 -0.055 0.000 0.864 73 T HN 0.358 nan 8.240 nan 0.000 0.444 74 A N 1.098 123.880 122.820 -0.064 0.000 1.898 74 A HA -0.094 4.226 4.320 0.001 0.000 0.216 74 A C 2.181 179.629 177.584 -0.226 0.000 1.181 74 A CA 1.736 53.712 52.037 -0.102 0.000 0.620 74 A CB -0.581 18.376 19.000 -0.071 0.000 0.819 74 A HN 0.592 nan 8.150 nan 0.000 0.442 75 E N -0.208 119.853 120.200 -0.231 0.000 2.118 75 E HA -0.244 4.106 4.350 0.001 0.000 0.195 75 E C 1.809 178.200 176.600 -0.349 0.000 0.992 75 E CA 1.589 57.713 56.400 -0.461 0.000 0.804 75 E CB -0.078 29.413 29.700 -0.348 0.000 0.741 75 E HN 0.779 nan 8.360 nan 0.000 0.458 76 E N -0.599 119.477 120.200 -0.206 0.000 2.190 76 E HA -0.068 4.283 4.350 0.001 0.000 0.191 76 E C 2.111 178.619 176.600 -0.154 0.000 0.978 76 E CA 0.469 56.778 56.400 -0.153 0.000 0.839 76 E CB 0.408 30.048 29.700 -0.099 0.000 0.787 76 E HN 0.098 nan 8.360 nan 0.000 0.473 77 V N 1.578 121.395 119.914 -0.161 0.000 2.295 77 V HA -0.278 3.843 4.120 0.001 0.000 0.246 77 V C 2.374 178.355 176.094 -0.189 0.000 1.049 77 V CA 1.908 64.122 62.300 -0.144 0.000 1.024 77 V CB -0.696 31.057 31.823 -0.118 0.000 0.648 77 V HN 0.305 nan 8.190 nan 0.000 0.447 78 A N 0.142 122.771 122.820 -0.318 0.000 1.883 78 A HA -0.350 3.970 4.320 0.001 0.000 0.217 78 A C 2.045 179.471 177.584 -0.264 0.000 1.186 78 A CA 2.482 54.269 52.037 -0.417 0.000 0.624 78 A CB -0.826 17.522 19.000 -1.086 0.000 0.822 78 A HN 0.613 nan 8.150 nan 0.000 0.444 79 D N -0.825 119.430 120.400 -0.241 0.000 2.104 79 D HA -0.158 4.482 4.640 0.001 0.000 0.194 79 D C 1.986 178.239 176.300 -0.080 0.000 0.994 79 D CA 1.538 55.466 54.000 -0.120 0.000 0.830 79 D CB -0.067 40.668 40.800 -0.108 0.000 0.959 79 D HN 0.448 nan 8.370 nan 0.000 0.452 80 E N -0.253 119.896 120.200 -0.084 0.000 2.085 80 E HA -0.160 4.190 4.350 0.001 0.000 0.194 80 E C 2.226 178.797 176.600 -0.047 0.000 0.994 80 E CA 0.458 56.825 56.400 -0.056 0.000 0.801 80 E CB -0.272 29.395 29.700 -0.055 0.000 0.743 80 E HN 0.303 nan 8.360 nan 0.000 0.453 81 L N 0.817 122.005 121.223 -0.058 0.000 2.013 81 L HA -0.180 4.160 4.340 0.001 0.000 0.212 81 L C 2.376 179.226 176.870 -0.033 0.000 1.073 81 L CA 2.005 56.819 54.840 -0.042 0.000 0.753 81 L CB -1.360 40.671 42.059 -0.047 0.000 0.890 81 L HN 0.051 nan 8.230 nan 0.000 0.432 82 A N -1.435 121.368 122.820 -0.028 0.000 1.930 82 A HA -0.144 4.177 4.320 0.001 0.000 0.215 82 A C 2.209 179.782 177.584 -0.018 0.000 1.176 82 A CA 1.151 53.182 52.037 -0.011 0.000 0.632 82 A CB -0.368 18.647 19.000 0.025 0.000 0.819 82 A HN 0.474 nan 8.150 nan 0.000 0.445 83 E N -0.871 119.317 120.200 -0.020 0.000 2.152 83 E HA -0.162 4.188 4.350 0.001 0.000 0.192 83 E C 2.249 178.837 176.600 -0.020 0.000 0.983 83 E CA 0.873 57.263 56.400 -0.017 0.000 0.818 83 E CB -0.044 29.646 29.700 -0.016 0.000 0.758 83 E HN 0.388 nan 8.360 nan 0.000 0.467 84 R N 0.696 121.183 120.500 -0.023 0.000 2.066 84 R HA -0.094 4.246 4.340 0.001 0.000 0.232 84 R C 2.088 178.369 176.300 -0.032 0.000 1.131 84 R CA 0.964 57.050 56.100 -0.023 0.000 0.955 84 R CB -0.785 29.502 30.300 -0.022 0.000 0.851 84 R HN 0.016 nan 8.270 nan 0.000 0.432 85 V N 1.084 120.974 119.914 -0.041 0.000 2.282 85 V HA -0.304 3.816 4.120 0.001 0.000 0.249 85 V C 2.501 178.567 176.094 -0.047 0.000 1.057 85 V CA 2.180 64.447 62.300 -0.055 0.000 1.032 85 V CB -0.585 31.191 31.823 -0.079 0.000 0.645 85 V HN 0.445 nan 8.190 nan 0.000 0.447 86 Q N -0.514 119.264 119.800 -0.037 0.000 2.124 86 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 86 Q C 2.315 178.300 176.000 -0.024 0.000 0.977 86 Q CA 2.002 57.787 55.803 -0.029 0.000 0.850 86 Q CB -0.314 28.412 28.738 -0.020 0.000 0.901 86 Q HN 0.661 nan 8.270 nan 0.000 0.429 87 A N 0.199 123.006 122.820 -0.022 0.000 2.015 87 A HA -0.062 4.259 4.320 0.001 0.000 0.219 87 A C 1.946 179.518 177.584 -0.021 0.000 1.163 87 A CA 0.647 52.673 52.037 -0.017 0.000 0.646 87 A CB -0.368 18.624 19.000 -0.013 0.000 0.806 87 A HN 0.366 nan 8.150 nan 0.000 0.448 88 L N -1.111 120.095 121.223 -0.027 0.000 2.599 88 L HA 0.176 4.517 4.340 0.001 0.000 0.230 88 L C 1.532 178.383 176.870 -0.031 0.000 1.141 88 L CA 0.538 55.360 54.840 -0.030 0.000 0.877 88 L CB -0.169 41.867 42.059 -0.039 0.000 1.009 88 L HN 0.577 nan 8.230 nan 0.000 0.447 89 G N -0.200 108.583 108.800 -0.029 0.000 2.132 89 G HA2 -0.192 3.768 3.960 0.001 0.000 0.234 89 G HA3 -0.192 3.768 3.960 0.001 0.000 0.234 89 G C 0.373 175.253 174.900 -0.033 0.000 0.989 89 G CA -0.145 44.939 45.100 -0.027 0.000 0.676 89 G HN 0.510 nan 8.290 nan 0.000 0.522 90 G N -1.624 107.150 108.800 -0.043 0.000 2.705 90 G HA2 0.717 4.678 3.960 0.001 0.000 0.299 90 G HA3 0.717 4.678 3.960 0.001 0.000 0.299 90 G C -0.593 174.272 174.900 -0.058 0.000 1.315 90 G CA -0.214 44.852 45.100 -0.055 0.000 1.045 90 G HN 0.932 nan 8.290 nan 0.000 0.517 91 V N 2.307 122.175 119.914 -0.077 0.000 2.350 91 V HA 0.362 4.482 4.120 0.001 0.000 0.285 91 V C -2.088 173.936 176.094 -0.116 0.000 1.014 91 V CA -1.270 60.990 62.300 -0.067 0.000 0.831 91 V CB 1.640 33.437 31.823 -0.044 0.000 1.000 91 V HN 0.581 nan 8.190 nan 0.000 0.433 92 P HA 0.255 nan 4.420 nan 0.000 0.279 92 P C -0.388 176.886 177.300 -0.042 0.000 1.239 92 P CA -0.346 62.689 63.100 -0.108 0.000 0.789 92 P CB 0.412 32.096 31.700 -0.027 0.000 0.933 93 H N 1.102 120.188 119.070 0.026 0.000 3.001 93 H HA 0.140 4.697 4.556 0.001 0.000 0.334 93 H C 1.052 176.390 175.328 0.017 0.000 1.034 93 H CA 0.569 56.630 56.048 0.021 0.000 1.420 93 H CB 0.458 30.237 29.762 0.030 0.000 1.405 93 H HN 0.544 nan 8.280 nan 0.000 0.593 94 A N 3.042 125.932 122.820 0.116 0.000 1.989 94 A HA 0.081 4.402 4.320 0.001 0.000 0.201 94 A C 0.986 178.552 177.584 -0.031 0.000 1.720 94 A CA 0.448 52.504 52.037 0.031 0.000 0.956 94 A CB -0.351 18.662 19.000 0.022 0.000 1.094 94 A HN 0.628 nan 8.150 nan 0.000 0.561 95 S N 0.342 116.029 115.700 -0.022 0.000 2.603 95 S HA 0.364 4.834 4.470 0.001 0.000 0.268 95 S C -1.896 172.659 174.600 -0.075 0.000 1.317 95 S CA -0.587 57.584 58.200 -0.048 0.000 1.012 95 S CB 0.896 64.077 63.200 -0.031 0.000 0.926 95 S HN 0.069 nan 8.310 nan 0.000 0.539 96 P HA -0.124 nan 4.420 nan 0.000 0.217 96 P C 1.478 178.719 177.300 -0.098 0.000 1.150 96 P CA 1.329 64.354 63.100 -0.124 0.000 0.832 96 P CB 0.033 31.650 31.700 -0.138 0.000 0.787 97 E N -0.779 119.376 120.200 -0.075 0.000 2.107 97 E HA -0.123 4.227 4.350 0.001 0.000 0.191 97 E C 1.364 177.922 176.600 -0.069 0.000 0.982 97 E CA 1.515 57.877 56.400 -0.064 0.000 0.809 97 E CB -0.729 28.942 29.700 -0.048 0.000 0.756 97 E HN 0.092 nan 8.360 nan 0.000 0.459 98 T N 1.900 116.412 114.554 -0.070 0.000 2.746 98 T HA -0.130 4.221 4.350 0.001 0.000 0.267 98 T C 1.974 176.583 174.700 -0.152 0.000 1.039 98 T CA 1.399 63.436 62.100 -0.105 0.000 1.142 98 T CB -0.257 68.569 68.868 -0.070 0.000 0.866 98 T HN 0.130 nan 8.240 nan 0.000 0.444 99 L N 0.648 121.817 121.223 -0.090 0.000 2.012 99 L HA -0.183 4.158 4.340 0.001 0.000 0.210 99 L C 2.921 179.761 176.870 -0.050 0.000 1.073 99 L CA 1.591 56.402 54.840 -0.049 0.000 0.748 99 L CB -0.500 41.559 42.059 0.001 0.000 0.891 99 L HN 0.278 nan 8.230 nan 0.000 0.431 100 Q N -0.464 119.304 119.800 -0.053 0.000 2.123 100 Q HA -0.157 4.184 4.340 0.001 0.000 0.199 100 Q C 2.280 178.250 176.000 -0.049 0.000 0.966 100 Q CA 1.342 57.122 55.803 -0.039 0.000 0.845 100 Q CB -0.057 28.655 28.738 -0.042 0.000 0.907 100 Q HN 0.501 nan 8.270 nan 0.000 0.439 101 A N 0.655 123.433 122.820 -0.070 0.000 1.972 101 A HA -0.163 4.157 4.320 0.001 0.000 0.219 101 A C 1.680 179.211 177.584 -0.089 0.000 1.169 101 A CA 1.476 53.471 52.037 -0.071 0.000 0.635 101 A CB -0.261 18.695 19.000 -0.073 0.000 0.810 101 A HN 0.355 nan 8.150 nan 0.000 0.446 102 E N -0.392 119.722 120.200 -0.143 0.000 2.474 102 E HA 0.274 4.625 4.350 0.001 0.000 0.195 102 E C 0.597 177.158 176.600 -0.066 0.000 1.039 102 E CA 0.483 56.784 56.400 -0.165 0.000 0.881 102 E CB -0.002 29.429 29.700 -0.449 0.000 0.970 102 E HN 0.538 nan 8.360 nan 0.000 0.486 103 A N 1.411 124.208 122.820 -0.038 0.000 2.388 103 A HA 0.204 4.524 4.320 0.001 0.000 0.257 103 A C 1.247 178.833 177.584 0.002 0.000 1.095 103 A CA 0.085 52.123 52.037 0.001 0.000 0.791 103 A CB 0.463 19.468 19.000 0.009 0.000 1.029 103 A HN 0.117 nan 8.150 nan 0.000 0.489 104 S N 1.180 116.888 115.700 0.014 0.000 2.535 104 S HA 0.168 4.638 4.470 0.001 0.000 0.214 104 S C 0.679 175.284 174.600 0.007 0.000 0.980 104 S CA 0.431 58.638 58.200 0.011 0.000 0.907 104 S CB -1.203 62.008 63.200 0.019 0.000 0.790 104 S HN 1.368 nan 8.310 nan 0.000 0.510 105 V N 0.081 119.998 119.914 0.005 0.000 3.133 105 V HA 0.405 4.525 4.120 0.001 0.000 0.305 105 V C -0.162 175.933 176.094 0.003 0.000 1.084 105 V CA -1.013 61.288 62.300 0.002 0.000 1.089 105 V CB 0.252 32.071 31.823 -0.007 0.000 1.073 105 V HN 0.159 nan 8.190 nan 0.000 0.477 106 D N 1.369 121.771 120.400 0.004 0.000 2.350 106 D HA 0.423 5.063 4.640 0.001 0.000 0.249 106 D C -0.185 176.119 176.300 0.007 0.000 1.119 106 D CA 0.177 54.179 54.000 0.005 0.000 0.886 106 D CB 1.957 42.758 40.800 0.003 0.000 1.195 106 D HN 0.796 nan 8.370 nan 0.000 0.437 107 V N 0.247 120.167 119.914 0.011 0.000 2.604 107 V HA 0.348 4.469 4.120 0.001 0.000 0.305 107 V C -0.053 176.061 176.094 0.034 0.000 1.043 107 V CA -0.832 61.478 62.300 0.018 0.000 0.888 107 V CB 1.942 33.772 31.823 0.012 0.000 0.995 107 V HN 0.408 nan 8.190 nan 0.000 0.429 108 E N 3.180 123.415 120.200 0.059 0.000 2.436 108 E HA 0.117 4.468 4.350 0.001 0.000 0.262 108 E C -0.317 176.359 176.600 0.127 0.000 1.063 108 E CA 0.304 56.769 56.400 0.108 0.000 0.944 108 E CB 0.554 30.380 29.700 0.210 0.000 0.950 108 E HN 0.988 nan 8.360 nan 0.000 0.444 109 D N 1.623 122.124 120.400 0.168 0.000 2.380 109 D HA -0.054 4.587 4.640 0.001 0.000 0.254 109 D C 0.558 176.955 176.300 0.163 0.000 1.288 109 D CA -0.189 53.898 54.000 0.145 0.000 1.008 109 D CB 0.430 41.313 40.800 0.138 0.000 1.099 109 D HN 0.246 nan 8.370 nan 0.000 0.537 110 E N -0.790 119.473 120.200 0.106 0.000 2.502 110 E HA 0.009 4.360 4.350 0.001 0.000 0.194 110 E C -0.322 176.306 176.600 0.047 0.000 1.062 110 E CA 0.182 56.631 56.400 0.082 0.000 0.867 110 E CB -0.181 29.551 29.700 0.053 0.000 0.888 110 E HN 0.389 nan 8.360 nan 0.000 0.510 111 D N 0.014 120.423 120.400 0.014 0.000 2.377 111 D HA 0.115 4.755 4.640 0.001 0.000 0.245 111 D C -0.097 176.034 176.300 -0.282 0.000 1.196 111 D CA -0.228 53.672 54.000 -0.167 0.000 0.962 111 D CB 1.431 42.054 40.800 -0.294 0.000 1.127 111 D HN -0.271 nan 8.370 nan 0.000 0.471 112 V N 1.820 121.503 119.914 -0.386 0.000 2.384 112 V HA 0.244 4.365 4.120 0.001 0.000 0.287 112 V C -0.630 175.175 176.094 -0.481 0.000 1.020 112 V CA -0.597 61.560 62.300 -0.238 0.000 0.850 112 V CB 0.414 32.189 31.823 -0.080 0.000 0.987 112 V HN 0.357 nan 8.190 nan 0.000 0.436 113 Y N 2.858 123.174 120.300 0.027 0.000 2.453 113 Y HA 0.351 4.901 4.550 0.001 0.000 0.326 113 Y C 1.052 176.930 175.900 -0.037 0.000 1.186 113 Y CA -0.872 57.225 58.100 -0.005 0.000 1.200 113 Y CB 0.803 39.257 38.460 -0.010 0.000 1.247 113 Y HN 0.764 nan 8.280 nan 0.000 0.482 114 D N 0.571 121.044 120.400 0.122 0.000 2.354 114 D HA -0.108 4.532 4.640 0.001 0.000 0.238 114 D C 0.997 177.304 176.300 0.011 0.000 1.250 114 D CA -0.114 53.914 54.000 0.048 0.000 0.911 114 D CB 1.039 41.867 40.800 0.047 0.000 1.163 114 D HN 0.555 nan 8.370 nan 0.000 0.456 115 I N 0.532 121.095 120.570 -0.012 0.000 2.353 115 I HA -0.197 3.974 4.170 0.001 0.000 0.248 115 I C 2.559 178.644 176.117 -0.054 0.000 1.119 115 I CA 0.897 62.166 61.300 -0.051 0.000 1.417 115 I CB -0.310 37.670 38.000 -0.033 0.000 1.078 115 I HN 0.326 nan 8.210 nan 0.000 0.421 116 R N -0.462 120.026 120.500 -0.020 0.000 2.103 116 R HA -0.165 4.175 4.340 0.001 0.000 0.242 116 R C 2.155 178.446 176.300 -0.015 0.000 1.142 116 R CA 2.081 58.175 56.100 -0.009 0.000 0.960 116 R CB -1.259 29.044 30.300 0.005 0.000 0.858 116 R HN 0.376 nan 8.270 nan 0.000 0.439 117 T N 0.797 115.342 114.554 -0.015 0.000 2.701 117 T HA -0.078 4.272 4.350 0.001 0.000 0.263 117 T C 2.103 176.767 174.700 -0.060 0.000 1.040 117 T CA 1.574 63.655 62.100 -0.031 0.000 1.147 117 T CB -0.141 68.718 68.868 -0.015 0.000 0.865 117 T HN 0.239 nan 8.240 nan 0.000 0.426 118 S N 1.530 117.158 115.700 -0.120 0.000 2.359 118 S HA -0.093 4.378 4.470 0.001 0.000 0.223 118 S C 1.927 176.432 174.600 -0.159 0.000 1.039 118 S CA 0.999 58.965 58.200 -0.390 0.000 1.042 118 S CB -0.512 62.074 63.200 -1.024 0.000 0.915 118 S HN 0.144 nan 8.310 nan 0.000 0.439 119 L N 1.379 122.556 121.223 -0.077 0.000 2.156 119 L HA 0.110 4.450 4.340 0.001 0.000 0.208 119 L C 2.574 179.503 176.870 0.098 0.000 1.095 119 L CA 1.335 56.216 54.840 0.068 0.000 0.770 119 L CB -1.564 40.522 42.059 0.045 0.000 0.914 119 L HN 0.299 nan 8.230 nan 0.000 0.439 120 A N -0.211 122.640 122.820 0.050 0.000 1.883 120 A HA -0.242 4.078 4.320 0.001 0.000 0.217 120 A C 2.133 179.760 177.584 0.072 0.000 1.186 120 A CA 1.911 53.980 52.037 0.054 0.000 0.624 120 A CB -0.616 18.397 19.000 0.020 0.000 0.822 120 A HN 0.491 nan 8.150 nan 0.000 0.444 121 N N 0.785 119.525 118.700 0.067 0.000 2.069 121 N HA -0.153 4.587 4.740 0.001 0.000 0.191 121 N C 1.217 176.809 175.510 0.137 0.000 1.031 121 N CA 1.692 54.793 53.050 0.085 0.000 0.852 121 N CB -0.615 37.932 38.487 0.100 0.000 1.018 121 N HN 0.487 nan 8.380 nan 0.000 0.423 122 D N 0.852 121.379 120.400 0.212 0.000 2.123 122 D HA -0.164 4.476 4.640 0.001 0.000 0.196 122 D C 1.944 178.427 176.300 0.304 0.000 0.992 122 D CA 0.652 54.799 54.000 0.245 0.000 0.833 122 D CB -0.298 40.714 40.800 0.352 0.000 0.954 122 D HN 0.280 nan 8.370 nan 0.000 0.455 123 M N 0.599 120.354 119.600 0.258 0.000 2.108 123 M HA -0.185 4.295 4.480 0.001 0.000 0.261 123 M C 2.086 178.500 176.300 0.189 0.000 1.066 123 M CA 1.633 57.074 55.300 0.236 0.000 1.107 123 M CB 0.060 32.742 32.600 0.137 0.000 1.356 123 M HN 0.018 nan 8.290 nan 0.000 0.406 124 A N 0.755 123.650 122.820 0.125 0.000 1.865 124 A HA -0.188 4.132 4.320 0.001 0.000 0.217 124 A C 1.946 179.576 177.584 0.076 0.000 1.191 124 A CA 1.894 53.979 52.037 0.080 0.000 0.623 124 A CB -1.063 17.967 19.000 0.050 0.000 0.826 124 A HN 0.598 nan 8.150 nan 0.000 0.444 125 I N -2.002 118.607 120.570 0.064 0.000 2.118 125 I HA -0.343 3.827 4.170 0.001 0.000 0.241 125 I C 2.476 178.595 176.117 0.003 0.000 1.070 125 I CA 1.952 63.252 61.300 0.001 0.000 1.327 125 I CB -0.681 37.281 38.000 -0.064 0.000 1.034 125 I HN 0.419 nan 8.210 nan 0.000 0.405 126 Y N 1.042 121.359 120.300 0.027 0.000 2.151 126 Y HA -0.245 4.306 4.550 0.001 0.000 0.284 126 Y C 2.679 178.583 175.900 0.008 0.000 1.166 126 Y CA 1.684 59.796 58.100 0.019 0.000 1.163 126 Y CB -0.989 37.492 38.460 0.035 0.000 0.974 126 Y HN 0.175 nan 8.280 nan 0.000 0.511 127 G N -0.482 108.423 108.800 0.174 0.000 2.418 127 G HA2 -0.251 3.709 3.960 0.001 0.000 0.217 127 G HA3 -0.251 3.709 3.960 0.001 0.000 0.217 127 G C 1.186 176.115 174.900 0.049 0.000 1.158 127 G CA 1.351 46.506 45.100 0.093 0.000 0.771 127 G HN 0.285 nan 8.290 nan 0.000 0.545 128 D N 0.664 121.086 120.400 0.037 0.000 2.097 128 D HA -0.074 4.567 4.640 0.001 0.000 0.195 128 D C 2.526 178.818 176.300 -0.013 0.000 0.989 128 D CA 0.488 54.492 54.000 0.007 0.000 0.827 128 D CB -0.283 40.520 40.800 0.004 0.000 0.966 128 D HN 0.357 nan 8.370 nan 0.000 0.456 129 I N 0.453 121.017 120.570 -0.010 0.000 2.264 129 I HA -0.243 3.927 4.170 0.001 0.000 0.248 129 I C 2.287 178.388 176.117 -0.027 0.000 1.111 129 I CA 0.755 62.038 61.300 -0.028 0.000 1.382 129 I CB -0.118 37.859 38.000 -0.038 0.000 1.060 129 I HN -0.010 nan 8.210 nan 0.000 0.418 130 I N 0.370 120.947 120.570 0.012 0.000 2.252 130 I HA -0.248 3.923 4.170 0.001 0.000 0.245 130 I C 2.473 178.570 176.117 -0.034 0.000 1.102 130 I CA 1.401 62.706 61.300 0.007 0.000 1.385 130 I CB -0.255 37.769 38.000 0.041 0.000 1.064 130 I HN 0.207 nan 8.210 nan 0.000 0.414 131 E N 0.814 120.993 120.200 -0.036 0.000 2.077 131 E HA -0.222 4.128 4.350 0.001 0.000 0.193 131 E C 2.349 178.877 176.600 -0.120 0.000 0.989 131 E CA 1.266 57.633 56.400 -0.055 0.000 0.800 131 E CB -0.222 29.457 29.700 -0.035 0.000 0.746 131 E HN 0.507 nan 8.360 nan 0.000 0.452 132 A N 1.022 123.740 122.820 -0.170 0.000 1.883 132 A HA -0.213 4.107 4.320 0.001 0.000 0.217 132 A C 2.402 179.660 177.584 -0.543 0.000 1.186 132 A CA 2.098 53.904 52.037 -0.385 0.000 0.624 132 A CB -0.957 17.854 19.000 -0.316 0.000 0.822 132 A HN 0.184 nan 8.150 nan 0.000 0.444 133 T N -0.526 113.868 114.554 -0.268 0.000 2.821 133 T HA -0.109 4.242 4.350 0.001 0.000 0.267 133 T C 2.031 176.672 174.700 -0.098 0.000 1.046 133 T CA 1.409 63.413 62.100 -0.160 0.000 1.139 133 T CB -0.233 68.601 68.868 -0.058 0.000 0.871 133 T HN 0.525 nan 8.240 nan 0.000 0.454 134 R N 1.145 121.593 120.500 -0.086 0.000 2.096 134 R HA -0.129 4.211 4.340 0.001 0.000 0.240 134 R C 2.525 178.807 176.300 -0.029 0.000 1.139 134 R CA 1.726 57.800 56.100 -0.043 0.000 0.952 134 R CB -0.296 29.983 30.300 -0.034 0.000 0.854 134 R HN 0.607 nan 8.270 nan 0.000 0.436 135 E N -0.267 119.891 120.200 -0.070 0.000 2.077 135 E HA -0.194 4.157 4.350 0.001 0.000 0.193 135 E C 1.906 178.578 176.600 0.120 0.000 0.989 135 E CA 1.192 57.595 56.400 0.005 0.000 0.800 135 E CB -0.316 29.388 29.700 0.008 0.000 0.746 135 E HN 0.647 nan 8.360 nan 0.000 0.452 136 H N 0.437 119.507 119.070 0.000 0.000 2.421 136 H HA -0.093 4.463 4.556 0.001 0.000 0.298 136 H C 2.667 177.992 175.328 -0.004 0.000 1.087 136 H CA 1.381 57.427 56.048 -0.004 0.000 1.330 136 H CB -0.009 29.750 29.762 -0.005 0.000 1.388 136 H HN 0.275 nan 8.280 nan 0.000 0.526 137 T N -0.821 113.806 114.554 0.122 0.000 2.821 137 T HA -0.138 4.212 4.350 0.001 0.000 0.267 137 T C 1.794 176.529 174.700 0.059 0.000 1.046 137 T CA 1.355 63.497 62.100 0.070 0.000 1.139 137 T CB -0.026 68.867 68.868 0.043 0.000 0.871 137 T HN 0.390 nan 8.240 nan 0.000 0.454 138 E N 0.316 120.550 120.200 0.057 0.000 2.072 138 E HA 0.022 4.372 4.350 0.001 0.000 0.191 138 E C 2.049 178.672 176.600 0.038 0.000 0.985 138 E CA 0.989 57.416 56.400 0.045 0.000 0.801 138 E CB -0.241 29.483 29.700 0.039 0.000 0.750 138 E HN 0.394 nan 8.360 nan 0.000 0.452 139 L N 0.864 122.117 121.223 0.050 0.000 1.994 139 L HA -0.175 4.165 4.340 0.001 0.000 0.208 139 L C 2.190 179.056 176.870 -0.008 0.000 1.071 139 L CA 2.162 57.016 54.840 0.025 0.000 0.745 139 L CB -0.605 41.473 42.059 0.033 0.000 0.892 139 L HN 0.061 nan 8.230 nan 0.000 0.431 140 A N -0.805 122.011 122.820 -0.006 0.000 1.865 140 A HA -0.224 4.096 4.320 0.001 0.000 0.217 140 A C 2.174 179.714 177.584 -0.073 0.000 1.191 140 A CA 1.839 53.853 52.037 -0.039 0.000 0.623 140 A CB -0.776 18.214 19.000 -0.017 0.000 0.826 140 A HN 0.582 nan 8.150 nan 0.000 0.444 141 E N 0.118 120.305 120.200 -0.023 0.000 2.070 141 E HA -0.238 4.112 4.350 0.001 0.000 0.197 141 E C 1.876 178.446 176.600 -0.048 0.000 1.004 141 E CA 1.675 58.067 56.400 -0.014 0.000 0.805 141 E CB -0.560 29.196 29.700 0.093 0.000 0.744 141 E HN 0.773 nan 8.360 nan 0.000 0.451 142 N N 0.434 119.123 118.700 -0.019 0.000 2.149 142 N HA -0.137 4.604 4.740 0.001 0.000 0.188 142 N C 1.834 177.317 175.510 -0.046 0.000 1.019 142 N CA 0.602 53.643 53.050 -0.016 0.000 0.857 142 N CB -0.146 38.340 38.487 -0.003 0.000 0.997 142 N HN 0.086 nan 8.380 nan 0.000 0.426 143 L N -0.023 121.158 121.223 -0.071 0.000 2.622 143 L HA 0.119 4.460 4.340 0.001 0.000 0.233 143 L C 1.342 178.120 176.870 -0.153 0.000 1.156 143 L CA 0.173 54.961 54.840 -0.088 0.000 0.866 143 L CB -0.387 41.625 42.059 -0.078 0.000 0.980 143 L HN 0.231 nan 8.230 nan 0.000 0.448 144 G N 0.320 108.964 108.800 -0.260 0.000 2.143 144 G HA2 -0.320 3.640 3.960 0.001 0.000 0.248 144 G HA3 -0.320 3.640 3.960 0.001 0.000 0.248 144 G C 0.086 174.588 174.900 -0.663 0.000 0.991 144 G CA 0.403 45.199 45.100 -0.507 0.000 0.689 144 G HN 0.444 nan 8.290 nan 0.000 0.522 145 D N 0.038 120.182 120.400 -0.428 0.000 2.564 145 D HA 0.339 4.980 4.640 0.001 0.000 0.226 145 D C 1.584 177.770 176.300 -0.191 0.000 1.149 145 D CA -0.680 53.174 54.000 -0.242 0.000 0.994 145 D CB -0.148 40.581 40.800 -0.119 0.000 1.029 145 D HN 0.400 nan 8.370 nan 0.000 0.517 146 H N 1.794 120.875 119.070 0.018 0.000 2.389 146 H HA -0.057 4.500 4.556 0.001 0.000 0.299 146 H C 1.771 177.133 175.328 0.058 0.000 1.081 146 H CA 1.370 57.436 56.048 0.031 0.000 1.345 146 H CB -0.057 29.713 29.762 0.013 0.000 1.393 146 H HN 0.505 nan 8.280 nan 0.000 0.520 147 A N 0.679 123.584 122.820 0.143 0.000 1.902 147 A HA -0.147 4.173 4.320 0.001 0.000 0.217 147 A C 2.617 180.270 177.584 0.114 0.000 1.181 147 A CA 2.006 54.117 52.037 0.124 0.000 0.623 147 A CB -0.844 18.198 19.000 0.071 0.000 0.818 147 A HN 0.371 nan 8.150 nan 0.000 0.443 148 T N 0.284 114.873 114.554 0.058 0.000 2.708 148 T HA -0.013 4.338 4.350 0.001 0.000 0.266 148 T C 2.240 176.968 174.700 0.047 0.000 1.037 148 T CA 1.574 63.694 62.100 0.032 0.000 1.146 148 T CB -0.455 68.411 68.868 -0.003 0.000 0.865 148 T HN 0.591 nan 8.240 nan 0.000 0.435 149 A N 1.040 123.900 122.820 0.065 0.000 1.933 149 A HA -0.183 4.137 4.320 0.001 0.000 0.218 149 A C 2.022 179.657 177.584 0.086 0.000 1.175 149 A CA 2.293 54.376 52.037 0.076 0.000 0.628 149 A CB -0.898 18.163 19.000 0.101 0.000 0.814 149 A HN 0.687 nan 8.150 nan 0.000 0.444 150 H N -0.730 118.367 119.070 0.044 0.000 2.326 150 H HA -0.058 4.498 4.556 0.001 0.000 0.301 150 H C 1.966 177.305 175.328 0.018 0.000 1.081 150 H CA 2.026 58.093 56.048 0.032 0.000 1.334 150 H CB -0.317 29.466 29.762 0.034 0.000 1.385 150 H HN 0.409 nan 8.280 nan 0.000 0.504 151 M N -0.158 119.394 119.600 -0.080 0.000 2.106 151 M HA -0.171 4.310 4.480 0.001 0.000 0.259 151 M C 1.633 177.865 176.300 -0.114 0.000 1.068 151 M CA 1.767 56.990 55.300 -0.127 0.000 1.100 151 M CB -0.102 32.486 32.600 -0.021 0.000 1.351 151 M HN 0.420 nan 8.290 nan 0.000 0.404 152 L N -0.382 120.807 121.223 -0.058 0.000 2.056 152 L HA -0.179 4.161 4.340 0.001 0.000 0.207 152 L C 2.593 179.426 176.870 -0.062 0.000 1.078 152 L CA 1.265 56.085 54.840 -0.034 0.000 0.749 152 L CB -0.617 41.451 42.059 0.016 0.000 0.901 152 L HN 0.305 nan 8.230 nan 0.000 0.433 153 R N -0.240 120.208 120.500 -0.087 0.000 2.096 153 R HA -0.133 4.208 4.340 0.001 0.000 0.235 153 R C 2.240 178.463 176.300 -0.127 0.000 1.127 153 R CA 1.052 57.099 56.100 -0.089 0.000 0.968 153 R CB -0.193 30.059 30.300 -0.081 0.000 0.861 153 R HN 0.356 nan 8.270 nan 0.000 0.440 154 E N -0.302 119.766 120.200 -0.221 0.000 2.106 154 E HA -0.117 4.233 4.350 0.001 0.000 0.192 154 E C 2.066 178.598 176.600 -0.113 0.000 0.984 154 E CA 1.432 57.715 56.400 -0.196 0.000 0.806 154 E CB -0.163 29.371 29.700 -0.277 0.000 0.750 154 E HN 0.503 nan 8.360 nan 0.000 0.458 155 G N 1.274 110.016 108.800 -0.097 0.000 2.408 155 G HA2 -0.181 3.779 3.960 0.001 0.000 0.215 155 G HA3 -0.181 3.779 3.960 0.001 0.000 0.215 155 G C 1.623 176.497 174.900 -0.043 0.000 1.156 155 G CA 0.304 45.366 45.100 -0.064 0.000 0.793 155 G HN 0.170 nan 8.290 nan 0.000 0.535 156 L N 0.748 121.945 121.223 -0.044 0.000 2.042 156 L HA 0.038 4.378 4.340 0.001 0.000 0.210 156 L C 2.371 179.224 176.870 -0.029 0.000 1.076 156 L CA 1.267 56.091 54.840 -0.027 0.000 0.749 156 L CB -0.324 41.717 42.059 -0.029 0.000 0.893 156 L HN 0.143 nan 8.230 nan 0.000 0.432 157 I N -0.425 120.118 120.570 -0.045 0.000 2.394 157 I HA -0.183 3.987 4.170 0.001 0.000 0.251 157 I C 2.193 178.279 176.117 -0.052 0.000 1.136 157 I CA 1.306 62.576 61.300 -0.049 0.000 1.425 157 I CB -0.671 37.299 38.000 -0.051 0.000 1.079 157 I HN 0.386 nan 8.210 nan 0.000 0.425 158 E N 0.286 120.459 120.200 -0.045 0.000 2.107 158 E HA -0.153 4.197 4.350 0.001 0.000 0.191 158 E C 2.183 178.768 176.600 -0.024 0.000 0.982 158 E CA 0.697 57.072 56.400 -0.043 0.000 0.809 158 E CB -0.321 29.358 29.700 -0.035 0.000 0.756 158 E HN 0.297 nan 8.360 nan 0.000 0.459 159 L N 1.604 122.839 121.223 0.020 0.000 2.017 159 L HA -0.142 4.198 4.340 0.001 0.000 0.208 159 L C 2.159 179.032 176.870 0.004 0.000 1.073 159 L CA 1.578 56.485 54.840 0.112 0.000 0.745 159 L CB -1.089 41.057 42.059 0.146 0.000 0.894 159 L HN 0.152 nan 8.230 nan 0.000 0.432 160 E N -0.678 119.509 120.200 -0.022 0.000 2.085 160 E HA -0.274 4.077 4.350 0.001 0.000 0.194 160 E C 1.777 178.312 176.600 -0.110 0.000 0.994 160 E CA 1.383 57.750 56.400 -0.055 0.000 0.801 160 E CB -0.075 29.597 29.700 -0.046 0.000 0.743 160 E HN 0.474 nan 8.360 nan 0.000 0.453 161 D N 1.021 121.337 120.400 -0.139 0.000 2.104 161 D HA -0.179 4.462 4.640 0.001 0.000 0.194 161 D C 1.539 177.611 176.300 -0.380 0.000 0.994 161 D CA 1.350 55.213 54.000 -0.229 0.000 0.830 161 D CB -0.064 40.607 40.800 -0.216 0.000 0.959 161 D HN 0.003 nan 8.370 nan 0.000 0.452 162 D N -0.083 120.139 120.400 -0.297 0.000 2.104 162 D HA -0.169 4.472 4.640 0.001 0.000 0.194 162 D C 2.002 178.067 176.300 -0.390 0.000 0.994 162 D CA 1.597 55.448 54.000 -0.248 0.000 0.830 162 D CB -0.631 40.032 40.800 -0.229 0.000 0.959 162 D HN 0.332 nan 8.370 nan 0.000 0.452 163 A N 0.713 123.139 122.820 -0.658 0.000 1.883 163 A HA -0.244 4.077 4.320 0.001 0.000 0.217 163 A C 2.126 179.592 177.584 -0.196 0.000 1.186 163 A CA 1.877 53.599 52.037 -0.524 0.000 0.624 163 A CB -0.958 17.886 19.000 -0.259 0.000 0.822 163 A HN 0.426 nan 8.150 nan 0.000 0.444 164 H N -1.167 117.769 119.070 -0.223 0.000 2.353 164 H HA -0.177 4.379 4.556 0.001 0.000 0.300 164 H C 2.027 177.256 175.328 -0.164 0.000 1.090 164 H CA 2.036 57.967 56.048 -0.195 0.000 1.327 164 H CB -0.246 29.393 29.762 -0.206 0.000 1.383 164 H HN 0.576 nan 8.280 nan 0.000 0.508 165 H N 0.667 119.492 119.070 -0.409 0.000 2.352 165 H HA -0.101 4.456 4.556 0.001 0.000 0.299 165 H C 2.721 177.771 175.328 -0.463 0.000 1.097 165 H CA 1.411 57.131 56.048 -0.546 0.000 1.311 165 H CB -0.483 28.985 29.762 -0.491 0.000 1.377 165 H HN 0.389 nan 8.280 nan 0.000 0.504 166 I N 0.465 121.001 120.570 -0.057 0.000 2.286 166 I HA -0.246 3.925 4.170 0.001 0.000 0.248 166 I C 2.533 178.665 176.117 0.025 0.000 1.115 166 I CA 1.538 62.895 61.300 0.096 0.000 1.392 166 I CB -0.204 37.885 38.000 0.148 0.000 1.065 166 I HN 0.327 nan 8.210 nan 0.000 0.418 167 E N 0.378 120.527 120.200 -0.085 0.000 2.153 167 E HA -0.256 4.094 4.350 0.001 0.000 0.194 167 E C 2.002 178.600 176.600 -0.004 0.000 0.988 167 E CA 1.405 57.775 56.400 -0.050 0.000 0.811 167 E CB -0.116 29.544 29.700 -0.067 0.000 0.746 167 E HN 0.613 nan 8.360 nan 0.000 0.466 168 H N -1.753 117.124 119.070 -0.322 0.000 2.403 168 H HA -0.067 4.489 4.556 0.001 0.000 0.298 168 H C 1.487 176.653 175.328 -0.271 0.000 1.059 168 H CA 0.838 56.673 56.048 -0.355 0.000 1.363 168 H CB 0.161 29.607 29.762 -0.528 0.000 1.410 168 H HN 0.225 nan 8.280 nan 0.000 0.528 169 Y N 0.871 121.106 120.300 -0.109 0.000 2.241 169 Y HA -0.191 4.359 4.550 0.001 0.000 0.286 169 Y C 2.148 178.006 175.900 -0.069 0.000 1.166 169 Y CA 1.102 59.132 58.100 -0.118 0.000 1.203 169 Y CB -0.217 38.155 38.460 -0.147 0.000 0.977 169 Y HN 0.155 nan 8.280 nan 0.000 0.529 170 L N -0.861 120.430 121.223 0.114 0.000 2.592 170 L HA 0.055 4.395 4.340 0.001 0.000 0.227 170 L C 0.854 177.740 176.870 0.027 0.000 1.127 170 L CA -0.089 54.790 54.840 0.064 0.000 0.884 170 L CB -0.096 41.997 42.059 0.057 0.000 1.065 170 L HN -0.064 nan 8.230 nan 0.000 0.457 171 E N 1.559 121.760 120.200 0.002 0.000 2.408 171 E HA -0.030 4.321 4.350 0.001 0.000 0.259 171 E C -0.149 176.432 176.600 -0.033 0.000 1.110 171 E CA 0.038 56.422 56.400 -0.028 0.000 0.929 171 E CB 0.742 30.387 29.700 -0.093 0.000 0.971 171 E HN 0.137 nan 8.360 nan 0.000 0.438 172 D N 1.578 121.958 120.400 -0.032 0.000 2.896 172 D HA 0.141 4.781 4.640 0.001 0.000 0.240 172 D C -0.541 175.737 176.300 -0.035 0.000 1.193 172 D CA -0.259 53.726 54.000 -0.024 0.000 0.983 172 D CB 0.045 40.836 40.800 -0.015 0.000 1.074 172 D HN 0.046 nan 8.370 nan 0.000 0.496 173 D N -0.450 119.923 120.400 -0.045 0.000 2.570 173 D HA 0.639 5.279 4.640 0.001 0.000 0.244 173 D C -1.505 174.770 176.300 -0.040 0.000 1.178 173 D CA -0.398 53.573 54.000 -0.049 0.000 0.881 173 D CB 2.410 43.163 40.800 -0.078 0.000 1.453 173 D HN 0.076 nan 8.370 nan 0.000 0.447 174 T N 0.837 115.370 114.554 -0.035 0.000 3.003 174 T HA 0.194 4.544 4.350 0.001 0.000 0.354 174 T C 0.617 175.304 174.700 -0.023 0.000 1.651 174 T CA -0.492 61.593 62.100 -0.025 0.000 1.103 174 T CB 0.488 69.349 68.868 -0.011 0.000 1.450 174 T HN 0.285 nan 8.240 nan 0.000 0.484 175 L N 2.615 123.826 121.223 -0.020 0.000 2.275 175 L HA 0.129 4.469 4.340 0.001 0.000 0.215 175 L C 1.295 178.159 176.870 -0.009 0.000 1.119 175 L CA 0.564 55.395 54.840 -0.015 0.000 0.790 175 L CB -0.139 41.911 42.059 -0.014 0.000 0.919 175 L HN 0.438 nan 8.230 nan 0.000 0.443 176 V N 0.217 120.128 119.914 -0.005 0.000 2.872 176 V HA 0.041 4.161 4.120 0.001 0.000 0.307 176 V C 0.589 176.681 176.094 -0.004 0.000 1.072 176 V CA 0.340 62.639 62.300 -0.002 0.000 1.148 176 V CB 1.018 32.842 31.823 0.002 0.000 0.954 176 V HN 0.441 nan 8.190 nan 0.000 0.490 177 T N 1.044 115.597 114.554 -0.003 0.000 2.901 177 T HA 0.392 4.742 4.350 0.001 0.000 0.293 177 T C 0.342 175.041 174.700 -0.002 0.000 1.084 177 T CA -0.661 61.437 62.100 -0.003 0.000 1.008 177 T CB 1.808 70.674 68.868 -0.004 0.000 1.170 177 T HN 0.341 nan 8.240 nan 0.000 0.509 178 Q N 1.370 121.169 119.800 -0.002 0.000 2.077 178 Q HA 0.013 4.353 4.340 0.001 0.000 0.206 178 Q C 2.307 178.307 176.000 -0.001 0.000 0.989 178 Q CA 2.795 58.597 55.803 -0.001 0.000 0.853 178 Q CB -1.288 27.450 28.738 -0.001 0.000 0.907 178 Q HN 0.998 nan 8.270 nan 0.000 0.418 179 G N 0.074 108.873 108.800 -0.001 0.000 2.719 179 G HA2 -0.365 3.596 3.960 0.001 0.000 0.219 179 G HA3 -0.365 3.596 3.960 0.001 0.000 0.219 179 G C 1.419 176.319 174.900 -0.000 0.000 1.234 179 G CA 1.897 46.996 45.100 -0.001 0.000 0.788 179 G HN 0.616 nan 8.290 nan 0.000 0.619 180 A N -0.500 122.320 122.820 0.000 0.000 2.194 180 A HA 0.185 4.506 4.320 0.001 0.000 0.220 180 A C 1.321 178.906 177.584 0.002 0.000 1.162 180 A CA 0.744 52.782 52.037 0.001 0.000 0.674 180 A CB -0.266 18.735 19.000 0.002 0.000 0.789 180 A HN 0.290 nan 8.150 nan 0.000 0.470 181 L N 0.000 121.224 121.223 0.002 0.000 2.949 181 L HA 0.000 4.340 4.340 0.001 0.000 0.249 181 L CA 0.000 54.842 54.840 0.002 0.000 0.813 181 L CB 0.000 42.060 42.059 0.002 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502