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 1yre_1_B DATA FIRST_RESID 8 DATA SEQUENCE FKPLPITLQR GALRLEPLVE ADIPELVSLA EANREALQYM DGPTRPDWYR DATA SEQUENCE QSLAEQREGR ALPLAVRLGV QLVGTTRFAE FLPALPACEI GWTWLDQAQH DATA SEQUENCE GSGLNRMIKY LMLKHAFDNL RMVRVQLSTA ASNLRAQGAI DKLGAQREGV DATA SEQUENCE LRNHRRLAGG RLDDTFVYSI TDHEWPQVKA ALEASFT 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.707 175.800 -0.155 0.000 0.967 8 F CA 0.000 57.919 58.000 -0.136 0.000 1.383 8 F CB 0.000 38.917 39.000 -0.139 0.000 1.145 9 K N 6.589 126.636 120.400 -0.588 0.000 2.756 9 K HA 0.407 4.727 4.320 -0.000 0.000 0.218 9 K C -2.878 173.325 176.600 -0.661 0.000 1.057 9 K CA -1.623 54.331 56.287 -0.555 0.000 1.056 9 K CB 1.588 33.926 32.500 -0.271 0.000 1.235 9 K HN 0.244 nan 8.250 nan 0.000 0.547 10 P HA 0.186 nan 4.420 nan 0.000 0.267 10 P C -0.264 176.796 177.300 -0.400 0.000 1.209 10 P CA -0.124 62.542 63.100 -0.723 0.000 0.763 10 P CB 0.595 31.698 31.700 -0.994 0.000 0.816 11 L N 5.553 126.618 121.223 -0.263 0.000 2.358 11 L HA 0.500 4.840 4.340 -0.000 0.000 0.268 11 L C -1.965 174.831 176.870 -0.123 0.000 1.032 11 L CA -2.329 52.412 54.840 -0.165 0.000 0.805 11 L CB 0.923 42.904 42.059 -0.131 0.000 1.253 11 L HN 0.220 nan 8.230 nan 0.000 0.452 12 P HA 0.270 nan 4.420 nan 0.000 0.266 12 P C -0.596 176.663 177.300 -0.068 0.000 1.586 12 P CA 0.045 63.110 63.100 -0.060 0.000 1.088 12 P CB 0.254 31.932 31.700 -0.038 0.000 1.584 13 I N 1.822 122.330 120.570 -0.103 0.000 2.677 13 I HA 0.320 4.489 4.170 -0.000 0.000 0.305 13 I C -0.280 175.776 176.117 -0.102 0.000 0.988 13 I CA -0.410 60.806 61.300 -0.140 0.000 1.260 13 I CB 1.509 39.328 38.000 -0.301 0.000 1.410 13 I HN 0.080 nan 8.210 nan 0.000 0.523 14 T N 7.410 121.911 114.554 -0.087 0.000 2.795 14 T HA 0.500 4.850 4.350 -0.000 0.000 0.282 14 T C -0.290 174.369 174.700 -0.068 0.000 0.980 14 T CA -0.392 61.675 62.100 -0.056 0.000 1.012 14 T CB 0.874 69.721 68.868 -0.034 0.000 0.936 14 T HN 0.315 nan 8.240 nan 0.000 0.457 15 L N 3.059 124.256 121.223 -0.042 0.000 2.331 15 L HA 0.707 5.046 4.340 -0.000 0.000 0.275 15 L C -0.040 176.835 176.870 0.008 0.000 1.022 15 L CA -0.877 53.950 54.840 -0.021 0.000 0.812 15 L CB 1.661 43.722 42.059 0.002 0.000 1.257 15 L HN 0.545 nan 8.230 nan 0.000 0.435 16 Q N 2.614 122.429 119.800 0.024 0.000 2.309 16 Q HA 0.482 4.822 4.340 -0.000 0.000 0.273 16 Q C -1.470 174.557 176.000 0.044 0.000 1.040 16 Q CA -0.840 54.978 55.803 0.025 0.000 0.834 16 Q CB 2.402 31.149 28.738 0.014 0.000 1.345 16 Q HN 0.447 nan 8.270 nan 0.000 0.414 17 R N 2.609 123.126 120.500 0.029 0.000 2.539 17 R HA 0.433 4.773 4.340 -0.000 0.000 0.295 17 R C 0.151 176.447 176.300 -0.007 0.000 1.138 17 R CA 0.836 56.950 56.100 0.024 0.000 0.936 17 R CB 0.952 31.268 30.300 0.026 0.000 1.182 17 R HN 0.968 nan 8.270 nan 0.000 0.459 18 G N 3.242 112.042 108.800 -0.001 0.000 2.629 18 G HA2 -0.461 3.498 3.960 -0.000 0.000 0.313 18 G HA3 -0.461 3.498 3.960 -0.000 0.000 0.313 18 G C 0.614 175.509 174.900 -0.009 0.000 1.217 18 G CA 0.779 45.874 45.100 -0.008 0.000 0.994 18 G HN 0.755 nan 8.290 nan 0.000 0.549 19 A N -0.527 122.283 122.820 -0.015 0.000 2.251 19 A HA 0.588 4.908 4.320 -0.000 0.000 0.209 19 A C 1.107 178.682 177.584 -0.015 0.000 1.187 19 A CA 1.406 53.435 52.037 -0.013 0.000 0.823 19 A CB -0.066 18.926 19.000 -0.013 0.000 0.846 19 A HN 1.599 nan 8.150 nan 0.000 0.486 20 L N 1.119 122.331 121.223 -0.019 0.000 2.313 20 L HA 0.444 4.784 4.340 -0.000 0.000 0.282 20 L C -0.071 176.794 176.870 -0.008 0.000 1.092 20 L CA 0.016 54.845 54.840 -0.018 0.000 0.831 20 L CB 0.338 42.380 42.059 -0.029 0.000 1.159 20 L HN 0.271 nan 8.230 nan 0.000 0.442 21 R N 5.670 126.165 120.500 -0.008 0.000 2.686 21 R HA 0.668 5.007 4.340 -0.000 0.000 0.286 21 R C -1.435 174.862 176.300 -0.005 0.000 0.969 21 R CA -0.923 55.175 56.100 -0.004 0.000 0.898 21 R CB 1.763 32.059 30.300 -0.006 0.000 1.183 21 R HN 0.589 nan 8.270 nan 0.000 0.456 22 L N 2.250 123.474 121.223 0.002 0.000 2.298 22 L HA 0.495 4.835 4.340 -0.000 0.000 0.284 22 L C -0.307 176.566 176.870 0.006 0.000 1.013 22 L CA -0.484 54.359 54.840 0.006 0.000 0.824 22 L CB 1.539 43.611 42.059 0.021 0.000 1.221 22 L HN 0.517 nan 8.230 nan 0.000 0.418 23 E N 3.740 123.942 120.200 0.004 0.000 2.288 23 E HA 0.418 4.767 4.350 -0.000 0.000 0.268 23 E C -2.588 174.018 176.600 0.010 0.000 0.885 23 E CA -2.248 54.152 56.400 0.000 0.000 0.767 23 E CB 2.228 31.925 29.700 -0.004 0.000 1.220 23 E HN 0.271 nan 8.360 nan 0.000 0.427 24 P HA -0.069 nan 4.420 nan 0.000 0.261 24 P C -0.470 176.839 177.300 0.016 0.000 1.183 24 P CA -0.143 62.965 63.100 0.014 0.000 0.761 24 P CB 0.263 31.964 31.700 0.002 0.000 0.785 25 L N 5.762 127.001 121.223 0.027 0.000 2.559 25 L HA 0.103 4.443 4.340 -0.000 0.000 0.282 25 L C 0.059 176.945 176.870 0.027 0.000 1.232 25 L CA 0.675 55.537 54.840 0.036 0.000 0.885 25 L CB 0.120 42.215 42.059 0.060 0.000 1.131 25 L HN 0.255 nan 8.230 nan 0.000 0.498 26 V N 1.236 121.166 119.914 0.026 0.000 3.074 26 V HA 0.556 4.676 4.120 -0.000 0.000 0.314 26 V C 0.737 176.846 176.094 0.025 0.000 1.117 26 V CA -0.719 61.593 62.300 0.019 0.000 1.014 26 V CB 1.699 33.528 31.823 0.009 0.000 1.057 26 V HN 0.740 nan 8.190 nan 0.000 0.438 27 E N 1.823 122.036 120.200 0.021 0.000 2.160 27 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 27 E C 2.064 178.672 176.600 0.013 0.000 0.991 27 E CA 1.984 58.398 56.400 0.024 0.000 0.810 27 E CB -0.431 29.280 29.700 0.019 0.000 0.742 27 E HN 0.940 nan 8.360 nan 0.000 0.466 28 A N 0.927 123.751 122.820 0.007 0.000 2.070 28 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 28 A C 1.334 178.915 177.584 -0.007 0.000 1.159 28 A CA 1.552 53.589 52.037 0.000 0.000 0.656 28 A CB -0.193 18.807 19.000 0.000 0.000 0.800 28 A HN 0.087 nan 8.150 nan 0.000 0.453 29 D N -0.247 120.149 120.400 -0.007 0.000 2.289 29 D HA 0.023 4.663 4.640 -0.000 0.000 0.207 29 D C 1.807 178.072 176.300 -0.058 0.000 0.966 29 D CA 0.572 54.560 54.000 -0.019 0.000 0.868 29 D CB -0.146 40.653 40.800 -0.002 0.000 0.943 29 D HN 0.546 nan 8.370 nan 0.000 0.514 30 I N 1.336 121.868 120.570 -0.064 0.000 2.202 30 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 30 I C -0.607 175.423 176.117 -0.145 0.000 1.091 30 I CA 0.924 62.136 61.300 -0.148 0.000 1.368 30 I CB -1.503 36.472 38.000 -0.041 0.000 1.058 30 I HN -0.055 nan 8.210 nan 0.000 0.410 31 P HA -0.249 nan 4.420 nan 0.000 0.215 31 P C 1.546 178.818 177.300 -0.045 0.000 1.163 31 P CA 1.669 64.743 63.100 -0.043 0.000 0.894 31 P CB 0.007 31.694 31.700 -0.020 0.000 0.791 32 E N -0.566 119.612 120.200 -0.038 0.000 2.077 32 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 32 E C 1.966 178.565 176.600 -0.001 0.000 0.989 32 E CA 0.980 57.371 56.400 -0.016 0.000 0.800 32 E CB -0.689 29.006 29.700 -0.009 0.000 0.746 32 E HN 0.092 nan 8.360 nan 0.000 0.452 33 L N 0.099 121.291 121.223 -0.052 0.000 2.046 33 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 33 L C 2.512 179.397 176.870 0.025 0.000 1.077 33 L CA 0.866 55.705 54.840 -0.002 0.000 0.747 33 L CB -0.340 41.564 42.059 -0.258 0.000 0.896 33 L HN 0.149 nan 8.230 nan 0.000 0.432 34 V N -0.741 119.091 119.914 -0.138 0.000 2.332 34 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 34 V C 2.529 178.614 176.094 -0.015 0.000 1.055 34 V CA 2.119 64.387 62.300 -0.053 0.000 1.038 34 V CB -0.482 31.318 31.823 -0.039 0.000 0.651 34 V HN 0.420 nan 8.190 nan 0.000 0.450 35 S N 0.138 115.835 115.700 -0.005 0.000 2.368 35 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 35 S C 1.884 176.493 174.600 0.015 0.000 1.029 35 S CA 1.502 59.701 58.200 -0.001 0.000 0.988 35 S CB -0.438 62.764 63.200 0.003 0.000 0.838 35 S HN 0.436 nan 8.310 nan 0.000 0.462 36 L N 1.967 123.237 121.223 0.080 0.000 2.083 36 L HA -0.003 4.337 4.340 -0.000 0.000 0.209 36 L C 2.359 179.258 176.870 0.050 0.000 1.083 36 L CA 1.732 56.659 54.840 0.146 0.000 0.752 36 L CB -0.936 41.300 42.059 0.296 0.000 0.899 36 L HN 0.260 nan 8.230 nan 0.000 0.433 37 A N -0.916 121.848 122.820 -0.093 0.000 1.898 37 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 37 A C 2.147 179.523 177.584 -0.346 0.000 1.181 37 A CA 1.598 53.283 52.037 -0.586 0.000 0.620 37 A CB -0.627 17.971 19.000 -0.670 0.000 0.819 37 A HN 0.562 nan 8.150 nan 0.000 0.442 38 E N -0.191 119.897 120.200 -0.187 0.000 2.049 38 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 38 E C 2.281 178.815 176.600 -0.111 0.000 1.007 38 E CA 1.274 57.595 56.400 -0.132 0.000 0.809 38 E CB -0.358 29.295 29.700 -0.078 0.000 0.749 38 E HN 0.612 nan 8.360 nan 0.000 0.450 39 A N 1.078 123.851 122.820 -0.078 0.000 1.986 39 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 39 A C 1.387 178.926 177.584 -0.075 0.000 1.171 39 A CA 1.813 53.816 52.037 -0.056 0.000 0.640 39 A CB -0.428 18.559 19.000 -0.020 0.000 0.811 39 A HN 0.183 nan 8.150 nan 0.000 0.451 40 N N -1.510 117.117 118.700 -0.121 0.000 2.320 40 N HA 0.189 4.929 4.740 -0.000 0.000 0.237 40 N C 1.080 176.483 175.510 -0.178 0.000 1.129 40 N CA -0.023 52.951 53.050 -0.127 0.000 0.854 40 N CB 0.129 38.544 38.487 -0.120 0.000 1.083 40 N HN 0.550 nan 8.380 nan 0.000 0.504 41 R N 0.926 121.324 120.500 -0.171 0.000 2.103 41 R HA -0.157 4.182 4.340 -0.000 0.000 0.242 41 R C 1.667 177.858 176.300 -0.181 0.000 1.142 41 R CA 1.525 57.509 56.100 -0.193 0.000 0.960 41 R CB 0.077 30.287 30.300 -0.150 0.000 0.858 41 R HN 0.348 nan 8.270 nan 0.000 0.439 42 E N -0.539 119.580 120.200 -0.135 0.000 2.158 42 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 42 E C 1.657 178.182 176.600 -0.125 0.000 0.982 42 E CA 0.748 57.069 56.400 -0.133 0.000 0.823 42 E CB 0.016 29.660 29.700 -0.093 0.000 0.766 42 E HN 0.507 nan 8.360 nan 0.000 0.468 43 A N 0.776 123.558 122.820 -0.063 0.000 2.070 43 A HA -0.089 4.230 4.320 -0.000 0.000 0.220 43 A C 1.909 179.472 177.584 -0.034 0.000 1.159 43 A CA 0.756 52.807 52.037 0.023 0.000 0.656 43 A CB -0.273 18.830 19.000 0.171 0.000 0.800 43 A HN 0.267 nan 8.150 nan 0.000 0.453 44 L N -0.037 121.095 121.223 -0.153 0.000 2.628 44 L HA -0.023 4.317 4.340 -0.000 0.000 0.229 44 L C 2.349 179.070 176.870 -0.250 0.000 1.137 44 L CA 0.528 55.235 54.840 -0.221 0.000 0.909 44 L CB -0.256 41.566 42.059 -0.395 0.000 1.137 44 L HN 0.672 nan 8.230 nan 0.000 0.470 45 Q N -0.620 118.983 119.800 -0.329 0.000 2.364 45 Q HA -0.183 4.157 4.340 -0.000 0.000 0.207 45 Q C 1.064 176.790 176.000 -0.457 0.000 0.970 45 Q CA 1.475 57.020 55.803 -0.430 0.000 0.888 45 Q CB -0.333 28.082 28.738 -0.539 0.000 0.951 45 Q HN 0.452 nan 8.270 nan 0.000 0.469 46 Y N 0.663 120.909 120.300 -0.089 0.000 2.490 46 Y HA 0.312 4.861 4.550 -0.000 0.000 0.281 46 Y C 0.540 176.391 175.900 -0.082 0.000 1.174 46 Y CA 0.032 58.084 58.100 -0.080 0.000 1.295 46 Y CB 0.165 38.579 38.460 -0.076 0.000 1.062 46 Y HN 0.083 nan 8.280 nan 0.000 0.522 47 M N -0.234 119.349 119.600 -0.029 0.000 2.436 47 M HA 0.241 4.721 4.480 -0.000 0.000 0.331 47 M C -1.061 175.168 176.300 -0.119 0.000 1.135 47 M CA -0.811 54.453 55.300 -0.060 0.000 0.987 47 M CB 1.529 34.057 32.600 -0.120 0.000 1.687 47 M HN -0.188 nan 8.290 nan 0.000 0.445 48 D N 1.363 121.737 120.400 -0.043 0.000 2.428 48 D HA 0.465 5.105 4.640 -0.000 0.000 0.221 48 D C 0.883 177.136 176.300 -0.078 0.000 1.123 48 D CA 0.925 54.911 54.000 -0.023 0.000 0.869 48 D CB 0.424 41.266 40.800 0.071 0.000 1.032 48 D HN 0.827 nan 8.370 nan 0.000 0.506 49 G N 5.163 113.826 108.800 -0.229 0.000 2.213 49 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.226 49 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.226 49 G C -1.055 173.439 174.900 -0.677 0.000 0.992 49 G CA 0.030 44.970 45.100 -0.267 0.000 0.632 49 G HN 0.565 nan 8.290 nan 0.000 0.511 50 P HA 0.009 nan 4.420 nan 0.000 0.234 50 P C 1.613 178.674 177.300 -0.398 0.000 1.167 50 P CA 1.971 64.306 63.100 -1.274 0.000 0.763 50 P CB -0.395 30.432 31.700 -1.455 0.000 0.835 51 T N -3.696 110.678 114.554 -0.299 0.000 3.107 51 T HA 0.172 4.521 4.350 -0.000 0.000 0.249 51 T C 0.770 175.479 174.700 0.015 0.000 1.096 51 T CA -0.304 61.712 62.100 -0.140 0.000 1.012 51 T CB -0.168 68.591 68.868 -0.183 0.000 0.977 51 T HN 0.100 nan 8.240 nan 0.000 0.527 52 R N 0.862 121.425 120.500 0.105 0.000 2.670 52 R HA 0.408 4.748 4.340 -0.000 0.000 0.289 52 R C -2.475 174.018 176.300 0.321 0.000 0.965 52 R CA -2.421 53.772 56.100 0.155 0.000 0.899 52 R CB 1.280 31.641 30.300 0.101 0.000 1.173 52 R HN -0.120 nan 8.270 nan 0.000 0.456 53 P HA -0.194 nan 4.420 nan 0.000 0.218 53 P C 0.222 177.729 177.300 0.345 0.000 1.148 53 P CA 1.260 64.543 63.100 0.305 0.000 0.822 53 P CB 0.187 31.977 31.700 0.150 0.000 0.784 54 D N -1.561 118.985 120.400 0.244 0.000 2.178 54 D HA -0.210 4.430 4.640 -0.000 0.000 0.201 54 D C 1.865 178.279 176.300 0.191 0.000 0.980 54 D CA 0.770 54.877 54.000 0.179 0.000 0.842 54 D CB -1.398 39.474 40.800 0.121 0.000 0.948 54 D HN 0.282 nan 8.370 nan 0.000 0.472 55 W N 1.028 122.343 121.300 0.026 0.000 2.338 55 W HA -0.219 4.441 4.660 -0.000 0.000 0.304 55 W C 1.899 178.305 176.519 -0.190 0.000 1.212 55 W CA 1.497 58.771 57.345 -0.119 0.000 1.264 55 W CB -0.489 28.845 29.460 -0.210 0.000 1.142 55 W HN -0.067 nan 8.180 nan 0.000 0.512 56 Y N -0.174 120.271 120.300 0.242 0.000 2.200 56 Y HA -0.116 4.434 4.550 -0.000 0.000 0.290 56 Y C 2.604 178.494 175.900 -0.017 0.000 1.137 56 Y CA 1.988 60.147 58.100 0.099 0.000 1.163 56 Y CB -0.992 37.597 38.460 0.215 0.000 0.988 56 Y HN -0.180 nan 8.280 nan 0.000 0.518 57 R N -0.079 120.510 120.500 0.150 0.000 2.115 57 R HA -0.188 4.152 4.340 -0.000 0.000 0.230 57 R C 2.179 178.463 176.300 -0.027 0.000 1.111 57 R CA 1.357 57.491 56.100 0.057 0.000 0.976 57 R CB -0.332 30.008 30.300 0.067 0.000 0.870 57 R HN 0.291 nan 8.270 nan 0.000 0.445 58 Q N 1.269 121.027 119.800 -0.070 0.000 2.135 58 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 58 Q C 1.995 177.863 176.000 -0.220 0.000 0.981 58 Q CA 2.387 58.106 55.803 -0.140 0.000 0.856 58 Q CB -0.231 28.411 28.738 -0.160 0.000 0.902 58 Q HN 0.290 nan 8.270 nan 0.000 0.425 59 S N -0.814 114.704 115.700 -0.305 0.000 2.402 59 S HA -0.069 4.401 4.470 -0.000 0.000 0.229 59 S C 1.921 176.404 174.600 -0.195 0.000 1.021 59 S CA 1.009 59.002 58.200 -0.345 0.000 0.974 59 S CB -0.418 62.504 63.200 -0.463 0.000 0.800 59 S HN 0.476 nan 8.310 nan 0.000 0.484 60 L N 1.010 122.165 121.223 -0.114 0.000 2.131 60 L HA 0.116 4.456 4.340 -0.000 0.000 0.206 60 L C 3.213 180.048 176.870 -0.060 0.000 1.087 60 L CA 0.945 55.749 54.840 -0.060 0.000 0.767 60 L CB -0.810 41.239 42.059 -0.017 0.000 0.917 60 L HN 0.469 nan 8.230 nan 0.000 0.441 61 A N 0.025 122.805 122.820 -0.067 0.000 1.902 61 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 61 A C 2.174 179.715 177.584 -0.071 0.000 1.181 61 A CA 1.597 53.599 52.037 -0.058 0.000 0.623 61 A CB -0.431 18.537 19.000 -0.054 0.000 0.818 61 A HN 0.400 nan 8.150 nan 0.000 0.443 62 E N -0.864 119.268 120.200 -0.112 0.000 2.085 62 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 62 E C 2.289 178.838 176.600 -0.085 0.000 0.994 62 E CA 1.383 57.708 56.400 -0.125 0.000 0.801 62 E CB -0.141 29.430 29.700 -0.216 0.000 0.743 62 E HN 0.789 nan 8.360 nan 0.000 0.453 63 Q N 0.814 120.566 119.800 -0.080 0.000 2.050 63 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 63 Q C 2.157 178.147 176.000 -0.017 0.000 0.980 63 Q CA 1.235 57.018 55.803 -0.033 0.000 0.840 63 Q CB 0.023 28.740 28.738 -0.035 0.000 0.898 63 Q HN 0.125 nan 8.270 nan 0.000 0.424 64 R N 0.082 120.566 120.500 -0.027 0.000 2.154 64 R HA -0.185 4.155 4.340 -0.000 0.000 0.248 64 R C 1.509 177.801 176.300 -0.014 0.000 1.155 64 R CA 1.595 57.683 56.100 -0.020 0.000 0.979 64 R CB -0.009 30.278 30.300 -0.021 0.000 0.869 64 R HN 0.261 nan 8.270 nan 0.000 0.452 65 E N -1.253 118.939 120.200 -0.013 0.000 2.489 65 E HA 0.071 4.421 4.350 -0.000 0.000 0.193 65 E C 0.658 177.274 176.600 0.026 0.000 1.057 65 E CA 0.505 56.904 56.400 -0.001 0.000 0.866 65 E CB 0.715 30.409 29.700 -0.009 0.000 0.916 65 E HN 0.478 nan 8.360 nan 0.000 0.500 66 G N 1.112 109.936 108.800 0.039 0.000 2.160 66 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.251 66 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.251 66 G C 0.913 175.956 174.900 0.238 0.000 1.008 66 G CA 0.573 45.728 45.100 0.092 0.000 0.724 66 G HN 0.312 nan 8.290 nan 0.000 0.514 67 R N -0.492 120.085 120.500 0.128 0.000 2.335 67 R HA 0.589 4.928 4.340 -0.000 0.000 0.210 67 R C 0.935 177.058 176.300 -0.295 0.000 0.892 67 R CA 0.865 56.972 56.100 0.012 0.000 1.048 67 R CB 0.778 31.041 30.300 -0.062 0.000 1.067 67 R HN 0.751 nan 8.270 nan 0.000 0.524 68 A N 0.726 123.472 122.820 -0.124 0.000 2.587 68 A HA 0.624 4.944 4.320 -0.000 0.000 0.293 68 A C -1.333 176.288 177.584 0.062 0.000 1.087 68 A CA -0.615 51.293 52.037 -0.215 0.000 0.692 68 A CB 1.425 20.212 19.000 -0.355 0.000 1.291 68 A HN 0.107 nan 8.150 nan 0.000 0.407 69 L N 2.324 123.623 121.223 0.127 0.000 2.495 69 L HA 0.338 4.677 4.340 -0.000 0.000 0.248 69 L C -2.457 174.498 176.870 0.140 0.000 1.229 69 L CA -1.597 53.354 54.840 0.184 0.000 0.942 69 L CB 1.596 43.834 42.059 0.298 0.000 1.242 69 L HN 0.470 nan 8.230 nan 0.000 0.484 70 P HA 0.318 nan 4.420 nan 0.000 0.278 70 P C -0.884 176.440 177.300 0.038 0.000 1.238 70 P CA -0.158 62.933 63.100 -0.015 0.000 0.794 70 P CB 1.751 33.403 31.700 -0.080 0.000 0.955 71 L N 1.448 122.696 121.223 0.042 0.000 2.401 71 L HA 0.682 5.021 4.340 -0.000 0.000 0.266 71 L C 0.054 176.940 176.870 0.026 0.000 0.991 71 L CA -1.112 53.753 54.840 0.042 0.000 0.818 71 L CB 2.253 44.341 42.059 0.048 0.000 1.321 71 L HN 0.327 nan 8.230 nan 0.000 0.413 72 A N 2.590 125.419 122.820 0.015 0.000 2.301 72 A HA 0.729 5.049 4.320 -0.000 0.000 0.312 72 A C -0.548 177.018 177.584 -0.029 0.000 1.182 72 A CA -0.465 51.567 52.037 -0.009 0.000 0.826 72 A CB 1.097 20.096 19.000 -0.002 0.000 1.134 72 A HN 0.391 nan 8.150 nan 0.000 0.501 73 V N 3.732 123.607 119.914 -0.064 0.000 2.370 73 V HA 0.442 4.561 4.120 -0.000 0.000 0.279 73 V C 0.327 176.389 176.094 -0.053 0.000 1.029 73 V CA -0.269 61.994 62.300 -0.060 0.000 0.870 73 V CB 0.787 32.557 31.823 -0.089 0.000 0.984 73 V HN 0.917 nan 8.190 nan 0.000 0.451 74 R N 4.404 124.885 120.500 -0.033 0.000 2.561 74 R HA 0.665 5.005 4.340 -0.000 0.000 0.297 74 R C -1.373 174.914 176.300 -0.021 0.000 0.969 74 R CA -0.764 55.321 56.100 -0.026 0.000 0.879 74 R CB 2.279 32.568 30.300 -0.019 0.000 1.178 74 R HN 0.584 nan 8.270 nan 0.000 0.445 75 L N 2.919 124.131 121.223 -0.019 0.000 2.280 75 L HA 0.305 4.645 4.340 -0.000 0.000 0.287 75 L C 1.295 178.158 176.870 -0.012 0.000 1.023 75 L CA 0.096 54.927 54.840 -0.016 0.000 0.819 75 L CB 1.645 43.695 42.059 -0.015 0.000 1.212 75 L HN 0.996 nan 8.230 nan 0.000 0.420 76 G N 2.981 111.774 108.800 -0.011 0.000 2.740 76 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.365 76 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.365 76 G C 0.829 175.724 174.900 -0.008 0.000 1.135 76 G CA 0.948 46.042 45.100 -0.008 0.000 0.948 76 G HN 0.424 nan 8.290 nan 0.000 0.629 77 V N 1.731 121.641 119.914 -0.007 0.000 3.605 77 V HA 0.300 4.420 4.120 -0.000 0.000 0.284 77 V C 1.179 177.268 176.094 -0.007 0.000 1.386 77 V CA 1.123 63.419 62.300 -0.007 0.000 1.053 77 V CB 0.698 32.518 31.823 -0.005 0.000 0.857 77 V HN 0.623 nan 8.190 nan 0.000 0.436 78 Q N 1.138 120.934 119.800 -0.007 0.000 2.296 78 Q HA 0.201 4.541 4.340 -0.000 0.000 0.262 78 Q C -0.689 175.303 176.000 -0.012 0.000 0.981 78 Q CA -0.348 55.451 55.803 -0.007 0.000 0.905 78 Q CB 1.177 29.912 28.738 -0.005 0.000 1.186 78 Q HN 0.341 nan 8.270 nan 0.000 0.399 79 L N 5.053 126.269 121.223 -0.012 0.000 2.360 79 L HA 0.108 4.448 4.340 -0.000 0.000 0.276 79 L C -0.113 176.741 176.870 -0.026 0.000 1.121 79 L CA 0.578 55.404 54.840 -0.023 0.000 0.845 79 L CB 1.328 43.377 42.059 -0.017 0.000 1.143 79 L HN 0.635 nan 8.230 nan 0.000 0.452 80 V N 4.149 124.025 119.914 -0.063 0.000 3.382 80 V HA 0.646 4.766 4.120 -0.000 0.000 0.296 80 V C 0.580 176.564 176.094 -0.183 0.000 1.529 80 V CA 0.698 62.960 62.300 -0.064 0.000 1.048 80 V CB 0.238 32.039 31.823 -0.037 0.000 0.878 80 V HN 1.068 nan 8.190 nan 0.000 0.442 81 G N -0.377 108.222 108.800 -0.336 0.000 2.332 81 G HA2 0.347 4.306 3.960 -0.000 0.000 0.265 81 G HA3 0.347 4.306 3.960 -0.000 0.000 0.265 81 G C -0.698 173.874 174.900 -0.546 0.000 1.329 81 G CA 0.365 44.989 45.100 -0.794 0.000 0.949 81 G HN 0.211 nan 8.290 nan 0.000 0.476 82 T N -1.536 112.655 114.554 -0.604 0.000 2.853 82 T HA 0.783 5.133 4.350 -0.000 0.000 0.311 82 T C -0.999 173.644 174.700 -0.094 0.000 1.307 82 T CA 0.841 62.805 62.100 -0.226 0.000 1.019 82 T CB 1.891 70.763 68.868 0.007 0.000 1.264 82 T HN 1.689 nan 8.240 nan 0.000 0.497 83 T N 1.290 115.853 114.554 0.015 0.000 2.718 83 T HA 0.709 5.058 4.350 -0.000 0.000 0.306 83 T C -2.034 172.692 174.700 0.044 0.000 1.485 83 T CA -0.662 61.472 62.100 0.057 0.000 0.997 83 T CB 1.659 70.517 68.868 -0.017 0.000 1.504 83 T HN 0.771 nan 8.240 nan 0.000 0.497 84 R N 1.084 121.612 120.500 0.046 0.000 2.594 84 R HA 0.548 4.888 4.340 -0.000 0.000 0.265 84 R C -1.795 174.515 176.300 0.017 0.000 1.070 84 R CA -0.590 55.529 56.100 0.032 0.000 0.909 84 R CB 1.099 31.398 30.300 -0.002 0.000 1.243 84 R HN 0.505 nan 8.270 nan 0.000 0.455 85 F N 2.282 122.280 119.950 0.080 0.000 2.404 85 F HA 0.773 5.299 4.527 -0.000 0.000 0.339 85 F C 0.707 176.428 175.800 -0.132 0.000 1.105 85 F CA 0.070 58.145 58.000 0.125 0.000 1.087 85 F CB 2.037 41.205 39.000 0.280 0.000 1.143 85 F HN 0.683 nan 8.300 nan 0.000 0.491 86 A N 0.826 123.594 122.820 -0.087 0.000 2.524 86 A HA 0.627 4.947 4.320 -0.000 0.000 0.303 86 A C -0.772 176.543 177.584 -0.448 0.000 1.195 86 A CA -0.927 50.720 52.037 -0.649 0.000 0.651 86 A CB 0.743 19.225 19.000 -0.863 0.000 1.323 86 A HN 0.644 nan 8.150 nan 0.000 0.479 87 E N -0.458 119.489 120.200 -0.421 0.000 2.210 87 E HA -0.191 4.159 4.350 -0.000 0.000 0.201 87 E C -0.978 175.595 176.600 -0.044 0.000 1.339 87 E CA 1.032 57.350 56.400 -0.137 0.000 0.699 87 E CB -1.910 27.839 29.700 0.083 0.000 1.126 87 E HN 0.466 nan 8.360 nan 0.000 0.355 88 F N 0.126 120.124 119.950 0.080 0.000 2.529 88 F HA 0.141 4.668 4.527 -0.000 0.000 0.365 88 F C 1.596 177.379 175.800 -0.029 0.000 1.102 88 F CA -0.443 57.602 58.000 0.075 0.000 1.271 88 F CB 0.517 39.662 39.000 0.242 0.000 1.120 88 F HN 0.067 nan 8.300 nan 0.000 0.579 89 L N 6.152 127.405 121.223 0.051 0.000 2.356 89 L HA 0.232 4.571 4.340 -0.000 0.000 0.264 89 L C -1.888 174.786 176.870 -0.326 0.000 1.029 89 L CA -1.720 53.071 54.840 -0.081 0.000 0.897 89 L CB 1.046 43.071 42.059 -0.057 0.000 1.256 89 L HN 0.383 nan 8.230 nan 0.000 0.444 90 P HA -0.163 nan 4.420 nan 0.000 0.218 90 P C 1.399 178.461 177.300 -0.396 0.000 1.148 90 P CA 0.919 63.649 63.100 -0.617 0.000 0.822 90 P CB 0.391 32.026 31.700 -0.107 0.000 0.784 91 A N -1.275 121.419 122.820 -0.209 0.000 2.168 91 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 91 A C 2.033 179.534 177.584 -0.139 0.000 1.152 91 A CA 0.837 52.796 52.037 -0.129 0.000 0.716 91 A CB -1.176 17.780 19.000 -0.073 0.000 0.794 91 A HN 0.116 nan 8.150 nan 0.000 0.465 92 L N -0.200 120.904 121.223 -0.198 0.000 2.116 92 L HA 0.112 4.452 4.340 -0.000 0.000 0.200 92 L C -1.315 175.466 176.870 -0.149 0.000 1.084 92 L CA 0.230 54.978 54.840 -0.152 0.000 0.766 92 L CB -1.720 40.262 42.059 -0.128 0.000 0.930 92 L HN 0.221 nan 8.230 nan 0.000 0.453 93 P HA 0.415 nan 4.420 nan 0.000 0.282 93 P C -1.122 176.022 177.300 -0.260 0.000 1.259 93 P CA -0.029 62.809 63.100 -0.437 0.000 0.826 93 P CB 2.164 33.508 31.700 -0.594 0.000 1.064 94 A N 0.472 123.147 122.820 -0.242 0.000 2.609 94 A HA 0.786 5.106 4.320 -0.000 0.000 0.291 94 A C -0.692 176.920 177.584 0.046 0.000 1.096 94 A CA -0.290 51.700 52.037 -0.077 0.000 0.684 94 A CB 0.902 19.879 19.000 -0.039 0.000 1.282 94 A HN 0.890 nan 8.150 nan 0.000 0.412 95 C N -0.754 118.617 119.300 0.119 0.000 3.336 95 C HA 0.889 5.349 4.460 -0.000 0.000 0.339 95 C C -0.738 174.361 174.990 0.181 0.000 1.468 95 C CA -0.537 58.635 59.018 0.255 0.000 1.287 95 C CB 0.847 28.893 27.740 0.510 0.000 1.682 95 C HN 1.243 nan 8.230 nan 0.000 0.451 96 E N 0.161 120.493 120.200 0.220 0.000 2.191 96 E HA 0.741 5.090 4.350 -0.000 0.000 0.274 96 E C -1.458 175.300 176.600 0.264 0.000 0.948 96 E CA -0.631 55.901 56.400 0.221 0.000 0.802 96 E CB 1.365 31.226 29.700 0.269 0.000 1.137 96 E HN 0.639 nan 8.360 nan 0.000 0.397 97 I N 3.844 124.490 120.570 0.126 0.000 2.339 97 I HA 0.598 4.768 4.170 -0.000 0.000 0.290 97 I C 0.373 176.508 176.117 0.030 0.000 0.994 97 I CA -0.008 61.308 61.300 0.027 0.000 1.191 97 I CB 1.490 39.420 38.000 -0.116 0.000 1.343 97 I HN 0.740 nan 8.210 nan 0.000 0.458 98 G N 3.842 112.735 108.800 0.154 0.000 2.428 98 G HA2 0.211 4.171 3.960 -0.000 0.000 0.305 98 G HA3 0.211 4.171 3.960 -0.000 0.000 0.305 98 G C -1.285 173.808 174.900 0.321 0.000 1.260 98 G CA -0.652 44.451 45.100 0.005 0.000 0.853 98 G HN 0.601 nan 8.290 nan 0.000 0.480 99 W N 0.144 121.523 121.300 0.132 0.000 5.361 99 W HA -0.194 4.465 4.660 -0.000 0.000 0.385 99 W C -0.038 176.673 176.519 0.319 0.000 1.458 99 W CA 0.936 58.455 57.345 0.291 0.000 0.922 99 W CB -2.622 26.925 29.460 0.144 0.000 2.606 99 W HN 0.529 nan 8.180 nan 0.000 1.450 100 T N 2.103 116.845 114.554 0.314 0.000 2.767 100 T HA 0.487 4.836 4.350 -0.000 0.000 0.288 100 T C 0.049 174.922 174.700 0.289 0.000 0.963 100 T CA -0.071 62.158 62.100 0.215 0.000 1.019 100 T CB 1.423 70.348 68.868 0.095 0.000 0.923 100 T HN 0.265 nan 8.240 nan 0.000 0.468 101 W N 3.800 125.200 121.300 0.166 0.000 2.998 101 W HA 0.695 5.354 4.660 -0.000 0.000 0.335 101 W C -2.442 174.167 176.519 0.150 0.000 1.110 101 W CA -1.331 56.089 57.345 0.125 0.000 1.230 101 W CB 0.443 29.947 29.460 0.073 0.000 1.405 101 W HN 0.404 nan 8.180 nan 0.000 0.493 102 L N 2.471 123.891 121.223 0.328 0.000 2.330 102 L HA 0.280 4.620 4.340 -0.000 0.000 0.271 102 L C 0.236 177.377 176.870 0.451 0.000 1.013 102 L CA -0.875 54.094 54.840 0.216 0.000 0.816 102 L CB 1.592 43.777 42.059 0.211 0.000 1.287 102 L HN 0.470 nan 8.230 nan 0.000 0.435 103 D N 0.350 120.902 120.400 0.252 0.000 2.472 103 D HA -0.085 4.555 4.640 -0.000 0.000 0.237 103 D C 0.877 177.099 176.300 -0.131 0.000 1.141 103 D CA 0.428 54.532 54.000 0.174 0.000 0.875 103 D CB 1.015 41.880 40.800 0.107 0.000 1.192 103 D HN 0.515 nan 8.370 nan 0.000 0.450 104 Q N 2.800 122.404 119.800 -0.326 0.000 2.124 104 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 104 Q C 1.865 177.607 176.000 -0.430 0.000 0.977 104 Q CA 1.633 56.967 55.803 -0.781 0.000 0.850 104 Q CB -0.194 28.322 28.738 -0.370 0.000 0.901 104 Q HN 0.682 nan 8.270 nan 0.000 0.429 105 A N 0.093 122.804 122.820 -0.181 0.000 2.084 105 A HA -0.200 4.119 4.320 -0.000 0.000 0.221 105 A C 1.746 179.304 177.584 -0.043 0.000 1.161 105 A CA 1.394 53.383 52.037 -0.080 0.000 0.653 105 A CB -0.269 18.709 19.000 -0.038 0.000 0.802 105 A HN 0.388 nan 8.150 nan 0.000 0.457 106 Q N -0.265 119.511 119.800 -0.039 0.000 2.319 106 Q HA 0.059 4.399 4.340 -0.000 0.000 0.202 106 Q C -0.563 175.540 176.000 0.172 0.000 0.896 106 Q CA 0.036 55.875 55.803 0.060 0.000 0.942 106 Q CB -0.053 28.729 28.738 0.074 0.000 1.083 106 Q HN 0.843 nan 8.270 nan 0.000 0.510 107 H N -0.290 118.812 119.070 0.053 0.000 2.899 107 H HA 0.186 4.742 4.556 -0.000 0.000 0.303 107 H C 1.018 176.372 175.328 0.043 0.000 1.042 107 H CA 0.268 56.348 56.048 0.053 0.000 1.479 107 H CB 0.547 30.344 29.762 0.058 0.000 1.493 107 H HN 0.391 nan 8.280 nan 0.000 0.534 108 G N 2.345 111.238 108.800 0.156 0.000 2.141 108 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.242 108 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.242 108 G C 1.142 176.090 174.900 0.080 0.000 0.982 108 G CA 0.546 45.704 45.100 0.097 0.000 0.662 108 G HN 0.666 nan 8.290 nan 0.000 0.527 109 S N -0.552 115.198 115.700 0.084 0.000 2.548 109 S HA 0.424 4.894 4.470 -0.000 0.000 0.215 109 S C 2.202 176.838 174.600 0.060 0.000 0.976 109 S CA 1.362 59.599 58.200 0.062 0.000 0.908 109 S CB 0.282 63.514 63.200 0.052 0.000 0.781 109 S HN 2.331 nan 8.310 nan 0.000 0.519 110 G N 0.891 109.737 108.800 0.077 0.000 2.179 110 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 110 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 110 G C 0.522 175.467 174.900 0.076 0.000 0.977 110 G CA 0.463 45.623 45.100 0.099 0.000 0.641 110 G HN 0.616 nan 8.290 nan 0.000 0.533 111 L N 1.495 122.748 121.223 0.051 0.000 2.017 111 L HA 0.102 4.442 4.340 -0.000 0.000 0.208 111 L C 2.391 179.291 176.870 0.050 0.000 1.073 111 L CA 3.043 57.899 54.840 0.028 0.000 0.745 111 L CB -0.986 41.092 42.059 0.032 0.000 0.894 111 L HN 0.405 nan 8.230 nan 0.000 0.432 112 N N -0.252 118.490 118.700 0.070 0.000 2.049 112 N HA -0.288 4.452 4.740 -0.000 0.000 0.198 112 N C 2.075 177.648 175.510 0.105 0.000 1.030 112 N CA 2.177 55.269 53.050 0.070 0.000 0.870 112 N CB -0.173 38.345 38.487 0.053 0.000 1.045 112 N HN 0.302 nan 8.380 nan 0.000 0.434 113 R N -1.011 119.579 120.500 0.151 0.000 2.105 113 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 113 R C 2.088 178.616 176.300 0.379 0.000 1.135 113 R CA 1.658 57.916 56.100 0.263 0.000 0.967 113 R CB -0.316 30.179 30.300 0.324 0.000 0.861 113 R HN 0.374 nan 8.270 nan 0.000 0.442 114 M N 0.575 120.292 119.600 0.196 0.000 2.175 114 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 114 M C 1.747 178.138 176.300 0.150 0.000 1.063 114 M CA 1.500 56.804 55.300 0.007 0.000 1.119 114 M CB -0.058 32.333 32.600 -0.348 0.000 1.377 114 M HN 0.057 nan 8.290 nan 0.000 0.415 115 I N -0.009 120.623 120.570 0.104 0.000 2.142 115 I HA -0.339 3.831 4.170 -0.000 0.000 0.240 115 I C 2.122 178.301 176.117 0.104 0.000 1.078 115 I CA 1.237 62.586 61.300 0.081 0.000 1.343 115 I CB -0.558 37.463 38.000 0.035 0.000 1.046 115 I HN 0.205 nan 8.210 nan 0.000 0.405 116 K N 0.124 120.599 120.400 0.125 0.000 2.097 116 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 116 K C 2.072 178.807 176.600 0.224 0.000 1.049 116 K CA 1.594 57.952 56.287 0.119 0.000 0.933 116 K CB -0.844 31.729 32.500 0.122 0.000 0.717 116 K HN 0.404 nan 8.250 nan 0.000 0.442 117 Y N 2.026 122.481 120.300 0.259 0.000 2.128 117 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 117 Y C 2.065 178.157 175.900 0.320 0.000 1.154 117 Y CA 1.416 59.748 58.100 0.386 0.000 1.149 117 Y CB -0.360 38.442 38.460 0.570 0.000 0.976 117 Y HN -0.099 nan 8.280 nan 0.000 0.505 118 L N -0.510 120.839 121.223 0.209 0.000 2.056 118 L HA -0.258 4.082 4.340 -0.000 0.000 0.207 118 L C 2.565 179.486 176.870 0.085 0.000 1.078 118 L CA 1.693 56.592 54.840 0.099 0.000 0.749 118 L CB -0.509 41.639 42.059 0.149 0.000 0.901 118 L HN 0.350 nan 8.230 nan 0.000 0.433 119 M N -0.624 119.024 119.600 0.080 0.000 2.117 119 M HA -0.218 4.262 4.480 -0.000 0.000 0.262 119 M C 2.277 178.623 176.300 0.076 0.000 1.065 119 M CA 1.774 57.137 55.300 0.105 0.000 1.114 119 M CB -0.330 32.130 32.600 -0.233 0.000 1.361 119 M HN 0.213 nan 8.290 nan 0.000 0.408 120 L N -0.307 120.855 121.223 -0.101 0.000 2.056 120 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 120 L C 2.565 179.076 176.870 -0.598 0.000 1.078 120 L CA 1.194 55.802 54.840 -0.387 0.000 0.749 120 L CB -0.650 41.203 42.059 -0.343 0.000 0.901 120 L HN 0.280 nan 8.230 nan 0.000 0.433 121 K N -0.550 119.643 120.400 -0.345 0.000 2.063 121 K HA -0.284 4.036 4.320 -0.000 0.000 0.208 121 K C 2.247 178.834 176.600 -0.022 0.000 1.048 121 K CA 1.818 58.056 56.287 -0.081 0.000 0.928 121 K CB -0.090 32.382 32.500 -0.047 0.000 0.713 121 K HN 0.281 nan 8.250 nan 0.000 0.442 122 H N -0.007 119.021 119.070 -0.071 0.000 2.326 122 H HA 0.036 4.592 4.556 -0.000 0.000 0.301 122 H C 1.644 176.892 175.328 -0.135 0.000 1.081 122 H CA 1.870 57.887 56.048 -0.051 0.000 1.334 122 H CB -0.324 29.450 29.762 0.020 0.000 1.385 122 H HN 0.271 nan 8.280 nan 0.000 0.504 123 A N -0.013 122.632 122.820 -0.292 0.000 1.884 123 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 123 A C 2.184 179.469 177.584 -0.498 0.000 1.197 123 A CA 2.034 53.793 52.037 -0.462 0.000 0.637 123 A CB -1.133 17.576 19.000 -0.483 0.000 0.827 123 A HN 0.454 nan 8.150 nan 0.000 0.450 124 F N -0.299 119.417 119.950 -0.390 0.000 2.220 124 F HA 0.030 4.557 4.527 -0.000 0.000 0.290 124 F C 2.143 177.839 175.800 -0.173 0.000 1.080 124 F CA 1.150 58.930 58.000 -0.367 0.000 1.318 124 F CB -0.340 38.186 39.000 -0.789 0.000 1.063 124 F HN 0.166 nan 8.300 nan 0.000 0.498 125 D N -0.440 119.995 120.400 0.057 0.000 2.162 125 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 125 D C 1.602 177.924 176.300 0.036 0.000 0.964 125 D CA 1.114 55.187 54.000 0.121 0.000 0.847 125 D CB -0.366 40.556 40.800 0.202 0.000 0.988 125 D HN 0.358 nan 8.370 nan 0.000 0.480 126 N N -0.315 118.351 118.700 -0.056 0.000 2.368 126 N HA 0.122 4.862 4.740 -0.000 0.000 0.178 126 N C 1.620 177.018 175.510 -0.186 0.000 1.021 126 N CA 0.117 53.110 53.050 -0.095 0.000 0.875 126 N CB 0.525 38.977 38.487 -0.058 0.000 1.020 126 N HN -0.014 nan 8.380 nan 0.000 0.433 127 L N 0.635 121.664 121.223 -0.324 0.000 2.558 127 L HA 0.232 4.571 4.340 -0.000 0.000 0.225 127 L C 0.061 176.871 176.870 -0.100 0.000 1.128 127 L CA 0.159 54.844 54.840 -0.259 0.000 0.868 127 L CB -0.002 41.834 42.059 -0.372 0.000 1.006 127 L HN 0.107 nan 8.230 nan 0.000 0.454 128 R N -0.300 120.156 120.500 -0.074 0.000 3.531 128 R HA -0.159 4.181 4.340 -0.000 0.000 0.280 128 R C -0.104 176.201 176.300 0.007 0.000 1.130 128 R CA 0.354 56.457 56.100 0.005 0.000 0.757 128 R CB -2.010 28.299 30.300 0.015 0.000 1.218 128 R HN 0.334 nan 8.270 nan 0.000 0.454 129 M N 0.066 119.641 119.600 -0.042 0.000 2.240 129 M HA 0.056 4.535 4.480 -0.000 0.000 0.333 129 M C 1.915 178.278 176.300 0.104 0.000 1.110 129 M CA 0.319 55.582 55.300 -0.061 0.000 1.173 129 M CB 0.971 33.433 32.600 -0.230 0.000 1.458 129 M HN 0.147 nan 8.290 nan 0.000 0.458 130 V N -0.369 119.583 119.914 0.062 0.000 3.650 130 V HA 0.316 4.435 4.120 -0.000 0.000 0.271 130 V C 0.374 176.564 176.094 0.161 0.000 1.281 130 V CA 0.306 62.664 62.300 0.096 0.000 1.120 130 V CB -0.349 31.471 31.823 -0.004 0.000 0.856 130 V HN 0.913 nan 8.190 nan 0.000 0.443 131 R N 0.073 120.658 120.500 0.141 0.000 2.536 131 R HA 0.638 4.978 4.340 -0.000 0.000 0.269 131 R C -2.396 173.921 176.300 0.029 0.000 1.113 131 R CA -0.427 55.757 56.100 0.140 0.000 0.948 131 R CB 2.577 32.915 30.300 0.063 0.000 1.237 131 R HN 0.086 nan 8.270 nan 0.000 0.441 132 V N 4.255 124.205 119.914 0.061 0.000 2.448 132 V HA 0.327 4.446 4.120 -0.000 0.000 0.295 132 V C -0.238 175.904 176.094 0.080 0.000 1.025 132 V CA -0.709 61.574 62.300 -0.029 0.000 0.859 132 V CB 1.569 33.251 31.823 -0.235 0.000 0.988 132 V HN 0.761 nan 8.190 nan 0.000 0.431 133 Q N 3.809 123.655 119.800 0.077 0.000 2.235 133 Q HA 0.735 5.075 4.340 -0.000 0.000 0.250 133 Q C -1.700 174.348 176.000 0.081 0.000 0.909 133 Q CA -0.513 55.347 55.803 0.095 0.000 0.910 133 Q CB 1.532 30.322 28.738 0.086 0.000 1.223 133 Q HN 0.666 nan 8.270 nan 0.000 0.432 134 L N 2.228 123.516 121.223 0.108 0.000 2.370 134 L HA 0.665 5.005 4.340 -0.000 0.000 0.266 134 L C -0.899 176.067 176.870 0.161 0.000 1.002 134 L CA -0.337 54.541 54.840 0.063 0.000 0.818 134 L CB 2.414 44.476 42.059 0.004 0.000 1.325 134 L HN 0.832 nan 8.230 nan 0.000 0.418 135 S N -0.026 115.710 115.700 0.059 0.000 2.550 135 S HA 0.898 5.368 4.470 -0.000 0.000 0.270 135 S C -0.901 173.709 174.600 0.018 0.000 1.145 135 S CA -0.596 57.679 58.200 0.125 0.000 0.852 135 S CB 2.241 65.466 63.200 0.041 0.000 1.119 135 S HN 0.688 nan 8.310 nan 0.000 0.465 136 T N 0.200 114.801 114.554 0.079 0.000 2.802 136 T HA 0.695 5.044 4.350 -0.000 0.000 0.311 136 T C -0.518 174.133 174.700 -0.081 0.000 1.405 136 T CA -0.003 62.083 62.100 -0.023 0.000 1.016 136 T CB 1.186 70.032 68.868 -0.036 0.000 1.352 136 T HN 1.743 nan 8.240 nan 0.000 0.498 137 A N 1.411 124.152 122.820 -0.131 0.000 2.531 137 A HA 0.544 4.864 4.320 -0.000 0.000 0.236 137 A C 1.754 179.061 177.584 -0.462 0.000 1.062 137 A CA 0.624 52.536 52.037 -0.208 0.000 0.760 137 A CB -0.439 18.477 19.000 -0.139 0.000 0.995 137 A HN 1.375 nan 8.150 nan 0.000 0.501 138 A N 1.957 124.414 122.820 -0.604 0.000 1.940 138 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 138 A C 2.291 179.491 177.584 -0.641 0.000 1.176 138 A CA 2.244 53.657 52.037 -1.040 0.000 0.631 138 A CB -0.729 17.928 19.000 -0.572 0.000 0.814 138 A HN 0.877 nan 8.150 nan 0.000 0.446 139 S N 0.123 115.579 115.700 -0.406 0.000 2.481 139 S HA -0.054 4.415 4.470 -0.000 0.000 0.231 139 S C 1.115 175.333 174.600 -0.638 0.000 0.996 139 S CA 0.486 58.462 58.200 -0.372 0.000 0.942 139 S CB -0.303 62.769 63.200 -0.213 0.000 0.768 139 S HN 0.613 nan 8.310 nan 0.000 0.520 140 N N 2.007 120.312 118.700 -0.658 0.000 3.188 140 N HA 0.206 4.946 4.740 -0.000 0.000 0.279 140 N C 0.722 175.999 175.510 -0.389 0.000 1.213 140 N CA -0.119 52.493 53.050 -0.729 0.000 1.138 140 N CB -0.447 37.736 38.487 -0.505 0.000 1.417 140 N HN 0.306 nan 8.380 nan 0.000 0.526 141 L N 0.424 121.455 121.223 -0.320 0.000 2.079 141 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 141 L C 2.453 179.264 176.870 -0.099 0.000 1.081 141 L CA 1.073 55.825 54.840 -0.146 0.000 0.752 141 L CB -0.220 41.783 42.059 -0.094 0.000 0.896 141 L HN 0.433 nan 8.230 nan 0.000 0.433 142 R N 0.437 120.870 120.500 -0.111 0.000 2.092 142 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 142 R C 2.318 178.572 176.300 -0.077 0.000 1.119 142 R CA 1.368 57.426 56.100 -0.070 0.000 0.970 142 R CB -0.172 30.094 30.300 -0.056 0.000 0.864 142 R HN 0.326 nan 8.270 nan 0.000 0.440 143 A N 0.555 123.316 122.820 -0.099 0.000 1.929 143 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 143 A C 1.999 179.526 177.584 -0.095 0.000 1.176 143 A CA 1.097 53.078 52.037 -0.093 0.000 0.628 143 A CB -0.299 18.645 19.000 -0.092 0.000 0.816 143 A HN 0.482 nan 8.150 nan 0.000 0.444 144 Q N -0.527 119.236 119.800 -0.062 0.000 2.084 144 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 144 Q C 2.213 178.196 176.000 -0.030 0.000 0.978 144 Q CA 1.194 57.001 55.803 0.005 0.000 0.844 144 Q CB -0.474 28.355 28.738 0.152 0.000 0.898 144 Q HN 0.668 nan 8.270 nan 0.000 0.426 145 G N 1.008 109.795 108.800 -0.021 0.000 2.446 145 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 145 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 145 G C 1.513 176.388 174.900 -0.040 0.000 1.168 145 G CA 1.010 46.098 45.100 -0.019 0.000 0.771 145 G HN 0.435 nan 8.290 nan 0.000 0.551 146 A N 0.507 123.294 122.820 -0.056 0.000 1.930 146 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 146 A C 2.418 179.954 177.584 -0.079 0.000 1.175 146 A CA 1.233 53.241 52.037 -0.048 0.000 0.627 146 A CB -0.310 18.663 19.000 -0.045 0.000 0.815 146 A HN 0.394 nan 8.150 nan 0.000 0.443 147 I N -0.116 120.354 120.570 -0.166 0.000 2.179 147 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 147 I C 1.980 177.962 176.117 -0.225 0.000 1.088 147 I CA 1.516 62.642 61.300 -0.289 0.000 1.357 147 I CB -0.523 37.071 38.000 -0.676 0.000 1.051 147 I HN 0.225 nan 8.210 nan 0.000 0.409 148 D N 1.146 121.446 120.400 -0.166 0.000 2.116 148 D HA -0.200 4.439 4.640 -0.000 0.000 0.193 148 D C 2.165 178.457 176.300 -0.014 0.000 0.998 148 D CA 1.265 55.241 54.000 -0.041 0.000 0.836 148 D CB -0.266 40.542 40.800 0.012 0.000 0.951 148 D HN 0.225 nan 8.370 nan 0.000 0.449 149 K N 0.161 120.551 120.400 -0.017 0.000 2.103 149 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 149 K C 2.263 178.870 176.600 0.012 0.000 1.048 149 K CA 0.550 56.837 56.287 -0.000 0.000 0.930 149 K CB -0.291 32.211 32.500 0.003 0.000 0.716 149 K HN 0.237 nan 8.250 nan 0.000 0.444 150 L N -0.570 120.662 121.223 0.016 0.000 2.265 150 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 150 L C 1.398 178.314 176.870 0.077 0.000 1.117 150 L CA 1.039 55.915 54.840 0.061 0.000 0.782 150 L CB -0.332 41.771 42.059 0.074 0.000 0.914 150 L HN 0.486 nan 8.230 nan 0.000 0.441 151 G N -0.716 108.115 108.800 0.053 0.000 2.144 151 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 151 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 151 G C 0.257 175.214 174.900 0.095 0.000 0.988 151 G CA -0.174 44.967 45.100 0.068 0.000 0.659 151 G HN 0.499 nan 8.290 nan 0.000 0.522 152 A N 0.162 123.035 122.820 0.088 0.000 2.388 152 A HA 0.675 4.995 4.320 -0.000 0.000 0.257 152 A C 0.410 178.114 177.584 0.200 0.000 1.095 152 A CA 0.034 52.152 52.037 0.134 0.000 0.791 152 A CB 0.471 19.526 19.000 0.092 0.000 1.029 152 A HN 0.301 nan 8.150 nan 0.000 0.489 153 Q N 1.576 121.501 119.800 0.208 0.000 2.257 153 Q HA 0.230 4.570 4.340 -0.000 0.000 0.255 153 Q C 0.002 176.114 176.000 0.187 0.000 0.920 153 Q CA -0.384 55.524 55.803 0.175 0.000 0.927 153 Q CB 1.441 30.236 28.738 0.095 0.000 1.229 153 Q HN 0.753 nan 8.270 nan 0.000 0.433 154 R N 2.093 122.647 120.500 0.090 0.000 2.442 154 R HA 0.038 4.378 4.340 -0.000 0.000 0.291 154 R C 0.086 176.251 176.300 -0.224 0.000 1.069 154 R CA 0.448 56.376 56.100 -0.285 0.000 1.022 154 R CB 0.505 30.535 30.300 -0.450 0.000 0.976 154 R HN 0.705 nan 8.270 nan 0.000 0.443 155 E N 1.766 121.809 120.200 -0.262 0.000 2.399 155 E HA 0.205 4.555 4.350 -0.000 0.000 0.205 155 E C 0.302 176.797 176.600 -0.175 0.000 0.906 155 E CA 0.194 56.501 56.400 -0.155 0.000 0.998 155 E CB 1.097 30.745 29.700 -0.087 0.000 1.002 155 E HN 0.844 nan 8.360 nan 0.000 0.501 156 G N 0.062 108.718 108.800 -0.240 0.000 2.506 156 G HA2 0.408 4.368 3.960 -0.000 0.000 0.292 156 G HA3 0.408 4.368 3.960 -0.000 0.000 0.292 156 G C -1.749 173.020 174.900 -0.218 0.000 1.425 156 G CA -0.638 44.341 45.100 -0.202 0.000 0.788 156 G HN -0.058 nan 8.290 nan 0.000 0.490 157 V N 0.721 120.547 119.914 -0.147 0.000 2.483 157 V HA 0.535 4.655 4.120 -0.000 0.000 0.297 157 V C -0.254 175.829 176.094 -0.019 0.000 1.027 157 V CA -0.554 61.722 62.300 -0.039 0.000 0.855 157 V CB 1.239 33.039 31.823 -0.038 0.000 0.995 157 V HN 0.626 nan 8.190 nan 0.000 0.424 158 L N 5.302 126.514 121.223 -0.019 0.000 2.296 158 L HA 0.646 4.986 4.340 -0.000 0.000 0.286 158 L C 0.230 177.130 176.870 0.050 0.000 1.023 158 L CA -0.628 54.177 54.840 -0.059 0.000 0.812 158 L CB 1.248 43.121 42.059 -0.310 0.000 1.223 158 L HN 0.541 nan 8.230 nan 0.000 0.421 159 R N 2.474 123.014 120.500 0.066 0.000 2.404 159 R HA 0.311 4.651 4.340 -0.000 0.000 0.291 159 R C -0.119 176.244 176.300 0.105 0.000 1.025 159 R CA -0.881 55.267 56.100 0.081 0.000 0.991 159 R CB 0.475 30.808 30.300 0.054 0.000 1.053 159 R HN 0.548 nan 8.270 nan 0.000 0.479 160 N N 1.321 120.075 118.700 0.091 0.000 2.725 160 N HA -0.236 4.504 4.740 -0.000 0.000 0.251 160 N C -0.100 175.473 175.510 0.105 0.000 1.031 160 N CA 0.903 54.000 53.050 0.077 0.000 0.720 160 N CB -1.133 37.387 38.487 0.055 0.000 0.930 160 N HN 0.666 nan 8.380 nan 0.000 0.543 161 H N -0.754 118.330 119.070 0.024 0.000 2.874 161 H HA 0.154 4.710 4.556 -0.000 0.000 0.264 161 H C 0.657 176.004 175.328 0.032 0.000 1.007 161 H CA 0.700 56.765 56.048 0.029 0.000 1.207 161 H CB 0.759 30.540 29.762 0.031 0.000 1.487 161 H HN 0.555 nan 8.280 nan 0.000 0.505 162 R N -0.255 120.231 120.500 -0.023 0.000 2.752 162 R HA 0.518 4.858 4.340 -0.000 0.000 0.271 162 R C -1.429 174.870 176.300 -0.001 0.000 1.026 162 R CA -1.018 55.060 56.100 -0.036 0.000 0.901 162 R CB 1.793 32.100 30.300 0.012 0.000 1.243 162 R HN -0.097 nan 8.270 nan 0.000 0.463 163 R N 0.720 121.222 120.500 0.004 0.000 2.711 163 R HA 0.509 4.848 4.340 -0.000 0.000 0.284 163 R C -0.393 175.916 176.300 0.015 0.000 0.968 163 R CA -0.799 55.306 56.100 0.009 0.000 0.924 163 R CB 1.769 32.072 30.300 0.006 0.000 1.162 163 R HN 0.408 nan 8.270 nan 0.000 0.465 164 L N 0.798 122.028 121.223 0.010 0.000 2.569 164 L HA 0.381 4.721 4.340 -0.000 0.000 0.247 164 L C 1.670 178.516 176.870 -0.041 0.000 1.135 164 L CA -0.316 54.526 54.840 0.005 0.000 0.812 164 L CB 0.580 42.657 42.059 0.030 0.000 1.431 164 L HN 0.775 nan 8.230 nan 0.000 0.499 165 A N 0.500 123.265 122.820 -0.091 0.000 1.917 165 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 165 A C 1.811 179.338 177.584 -0.094 0.000 1.182 165 A CA 2.088 54.052 52.037 -0.122 0.000 0.633 165 A CB -1.217 17.674 19.000 -0.182 0.000 0.819 165 A HN 0.934 nan 8.150 nan 0.000 0.448 166 G N -2.564 106.184 108.800 -0.086 0.000 3.088 166 G HA2 0.396 4.355 3.960 -0.000 0.000 0.212 166 G HA3 0.396 4.355 3.960 -0.000 0.000 0.212 166 G C 1.045 175.921 174.900 -0.040 0.000 1.173 166 G CA 0.540 45.601 45.100 -0.064 0.000 0.779 166 G HN 1.692 nan 8.290 nan 0.000 0.540 167 G N -0.362 108.419 108.800 -0.031 0.000 2.141 167 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.231 167 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.231 167 G C 0.408 175.303 174.900 -0.009 0.000 0.984 167 G CA 0.128 45.218 45.100 -0.016 0.000 0.660 167 G HN 0.725 nan 8.290 nan 0.000 0.525 168 R N 0.243 120.737 120.500 -0.008 0.000 2.438 168 R HA 0.569 4.909 4.340 -0.000 0.000 0.287 168 R C 0.641 176.946 176.300 0.008 0.000 1.077 168 R CA -0.620 55.480 56.100 0.001 0.000 1.034 168 R CB 0.202 30.504 30.300 0.004 0.000 0.993 168 R HN 0.233 nan 8.270 nan 0.000 0.459 169 L N 3.657 124.886 121.223 0.010 0.000 2.416 169 L HA 0.111 4.450 4.340 -0.000 0.000 0.272 169 L C -0.049 176.832 176.870 0.019 0.000 1.161 169 L CA 0.541 55.390 54.840 0.015 0.000 0.845 169 L CB 0.805 42.874 42.059 0.016 0.000 1.119 169 L HN 0.744 nan 8.230 nan 0.000 0.464 170 D N 1.085 121.499 120.400 0.022 0.000 2.570 170 D HA 0.303 4.943 4.640 -0.000 0.000 0.244 170 D C -1.081 175.239 176.300 0.034 0.000 1.178 170 D CA -0.532 53.477 54.000 0.015 0.000 0.881 170 D CB 1.838 42.639 40.800 0.002 0.000 1.453 170 D HN 0.277 nan 8.370 nan 0.000 0.447 171 D N -0.419 119.994 120.400 0.023 0.000 2.433 171 D HA 0.459 5.099 4.640 -0.000 0.000 0.255 171 D C -0.363 175.956 176.300 0.032 0.000 1.226 171 D CA 0.170 54.206 54.000 0.061 0.000 1.015 171 D CB 0.764 41.612 40.800 0.081 0.000 1.091 171 D HN 0.085 nan 8.370 nan 0.000 0.527 172 T N 0.672 115.280 114.554 0.089 0.000 2.879 172 T HA 0.357 4.706 4.350 -0.000 0.000 0.290 172 T C -0.724 174.096 174.700 0.200 0.000 0.993 172 T CA -0.569 61.578 62.100 0.079 0.000 0.975 172 T CB 0.442 69.396 68.868 0.145 0.000 0.981 172 T HN 0.021 nan 8.240 nan 0.000 0.439 173 F N 2.499 122.417 119.950 -0.053 0.000 2.396 173 F HA 0.561 5.088 4.527 -0.000 0.000 0.343 173 F C 0.288 175.973 175.800 -0.192 0.000 1.104 173 F CA -1.500 56.403 58.000 -0.163 0.000 1.161 173 F CB 0.857 39.781 39.000 -0.127 0.000 1.146 173 F HN 0.130 nan 8.300 nan 0.000 0.522 174 V N 4.885 124.678 119.914 -0.202 0.000 2.540 174 V HA 0.467 4.587 4.120 -0.000 0.000 0.302 174 V C -0.868 175.046 176.094 -0.299 0.000 1.035 174 V CA -0.998 61.224 62.300 -0.130 0.000 0.873 174 V CB 1.574 33.339 31.823 -0.097 0.000 0.992 174 V HN 0.590 nan 8.190 nan 0.000 0.428 175 Y N 1.775 122.086 120.300 0.019 0.000 2.602 175 Y HA 0.808 5.358 4.550 -0.000 0.000 0.342 175 Y C 0.443 176.364 175.900 0.035 0.000 1.029 175 Y CA -0.715 57.400 58.100 0.025 0.000 1.080 175 Y CB 2.451 40.934 38.460 0.038 0.000 1.284 175 Y HN 0.691 nan 8.280 nan 0.000 0.485 176 S N 0.397 116.230 115.700 0.222 0.000 2.596 176 S HA 0.785 5.255 4.470 -0.000 0.000 0.270 176 S C -1.715 172.998 174.600 0.188 0.000 1.155 176 S CA -0.796 57.510 58.200 0.176 0.000 0.827 176 S CB 1.416 64.690 63.200 0.124 0.000 1.130 176 S HN 0.549 nan 8.310 nan 0.000 0.467 177 I N 2.333 123.038 120.570 0.226 0.000 2.436 177 I HA 0.448 4.618 4.170 -0.000 0.000 0.289 177 I C 0.338 176.649 176.117 0.323 0.000 1.010 177 I CA -0.522 60.942 61.300 0.274 0.000 1.098 177 I CB 2.452 40.678 38.000 0.377 0.000 1.266 177 I HN 0.944 nan 8.210 nan 0.000 0.434 178 T N -0.502 114.159 114.554 0.178 0.000 2.912 178 T HA 0.208 4.558 4.350 -0.000 0.000 0.280 178 T C 0.893 175.567 174.700 -0.043 0.000 0.989 178 T CA -0.675 61.502 62.100 0.128 0.000 0.995 178 T CB 1.393 70.283 68.868 0.036 0.000 1.077 178 T HN 0.649 nan 8.240 nan 0.000 0.531 179 D N -0.008 120.353 120.400 -0.064 0.000 2.144 179 D HA -0.212 4.428 4.640 -0.000 0.000 0.199 179 D C 1.510 177.752 176.300 -0.096 0.000 0.984 179 D CA 1.483 55.344 54.000 -0.232 0.000 0.834 179 D CB -0.706 40.087 40.800 -0.012 0.000 0.955 179 D HN 0.658 nan 8.370 nan 0.000 0.465 180 H N 1.033 120.077 119.070 -0.043 0.000 2.387 180 H HA 0.017 4.573 4.556 -0.000 0.000 0.299 180 H C 1.717 177.018 175.328 -0.045 0.000 1.090 180 H CA 1.335 57.364 56.048 -0.032 0.000 1.332 180 H CB -0.241 29.516 29.762 -0.007 0.000 1.386 180 H HN 0.476 nan 8.280 nan 0.000 0.516 181 E N -0.038 120.206 120.200 0.075 0.000 2.358 181 E HA -0.118 4.231 4.350 -0.000 0.000 0.195 181 E C 1.904 178.513 176.600 0.016 0.000 1.010 181 E CA -0.161 56.265 56.400 0.043 0.000 0.856 181 E CB -0.112 29.630 29.700 0.069 0.000 0.795 181 E HN 0.541 nan 8.360 nan 0.000 0.504 182 W N 2.423 123.532 121.300 -0.320 0.000 2.318 182 W HA -0.134 4.526 4.660 -0.000 0.000 0.313 182 W C -1.235 175.183 176.519 -0.168 0.000 1.221 182 W CA 1.075 58.173 57.345 -0.412 0.000 1.266 182 W CB -0.935 27.934 29.460 -0.985 0.000 1.150 182 W HN 0.056 nan 8.180 nan 0.000 0.496 183 P HA -0.233 nan 4.420 nan 0.000 0.216 183 P C 1.333 178.409 177.300 -0.372 0.000 1.153 183 P CA 2.424 65.228 63.100 -0.494 0.000 0.858 183 P CB -0.219 31.337 31.700 -0.241 0.000 0.789 184 Q N -0.889 118.783 119.800 -0.214 0.000 2.079 184 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 184 Q C 2.173 178.084 176.000 -0.148 0.000 0.974 184 Q CA 1.149 56.863 55.803 -0.148 0.000 0.840 184 Q CB -1.508 27.183 28.738 -0.078 0.000 0.898 184 Q HN 0.067 nan 8.270 nan 0.000 0.430 185 V N 1.137 120.982 119.914 -0.116 0.000 2.287 185 V HA -0.332 3.787 4.120 -0.000 0.000 0.248 185 V C 2.257 178.271 176.094 -0.132 0.000 1.053 185 V CA 2.166 64.453 62.300 -0.023 0.000 1.027 185 V CB -0.625 31.320 31.823 0.202 0.000 0.646 185 V HN 0.405 nan 8.190 nan 0.000 0.447 186 K N 0.408 120.488 120.400 -0.534 0.000 2.044 186 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 186 K C 2.172 178.622 176.600 -0.250 0.000 1.049 186 K CA 1.929 57.844 56.287 -0.620 0.000 0.927 186 K CB -0.452 31.207 32.500 -1.401 0.000 0.713 186 K HN 0.406 nan 8.250 nan 0.000 0.443 187 A N 0.902 123.561 122.820 -0.268 0.000 1.883 187 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 187 A C 2.369 179.851 177.584 -0.169 0.000 1.186 187 A CA 2.079 54.007 52.037 -0.181 0.000 0.624 187 A CB -0.960 17.947 19.000 -0.157 0.000 0.822 187 A HN 0.549 nan 8.150 nan 0.000 0.444 188 A N -0.403 122.324 122.820 -0.155 0.000 1.873 188 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 188 A C 2.200 179.642 177.584 -0.236 0.000 1.186 188 A CA 1.412 53.360 52.037 -0.149 0.000 0.616 188 A CB -0.637 18.305 19.000 -0.096 0.000 0.823 188 A HN 0.461 nan 8.150 nan 0.000 0.442 189 L N -0.743 120.329 121.223 -0.251 0.000 1.971 189 L HA -0.277 4.062 4.340 -0.000 0.000 0.215 189 L C 2.664 178.886 176.870 -1.079 0.000 1.072 189 L CA 2.069 56.597 54.840 -0.520 0.000 0.758 189 L CB -0.718 41.262 42.059 -0.132 0.000 0.889 189 L HN 0.482 nan 8.230 nan 0.000 0.433 190 E N -0.310 119.490 120.200 -0.666 0.000 2.108 190 E HA -0.328 4.022 4.350 -0.000 0.000 0.203 190 E C 2.166 178.551 176.600 -0.357 0.000 1.022 190 E CA 1.572 57.687 56.400 -0.475 0.000 0.823 190 E CB -0.219 29.376 29.700 -0.176 0.000 0.744 190 E HN 0.550 nan 8.360 nan 0.000 0.456 191 A N 0.860 123.509 122.820 -0.284 0.000 1.933 191 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 191 A C 2.267 179.740 177.584 -0.185 0.000 1.175 191 A CA 1.894 53.823 52.037 -0.180 0.000 0.628 191 A CB -0.623 18.296 19.000 -0.135 0.000 0.814 191 A HN 0.365 nan 8.150 nan 0.000 0.444 192 S N -0.776 114.745 115.700 -0.298 0.000 2.423 192 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 192 S C 1.676 176.231 174.600 -0.076 0.000 1.014 192 S CA 1.176 59.250 58.200 -0.209 0.000 0.965 192 S CB -0.871 62.185 63.200 -0.239 0.000 0.785 192 S HN 0.551 nan 8.310 nan 0.000 0.495 193 F N 1.177 121.082 119.950 -0.074 0.000 2.512 193 F HA 0.222 4.749 4.527 -0.000 0.000 0.296 193 F C 1.753 177.518 175.800 -0.058 0.000 1.110 193 F CA 0.171 58.124 58.000 -0.078 0.000 1.446 193 F CB 0.109 39.028 39.000 -0.135 0.000 1.092 193 F HN 0.230 nan 8.300 nan 0.000 0.554 194 T N 0.000 114.610 114.554 0.093 0.000 3.816 194 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 194 T CA 0.000 62.132 62.100 0.054 0.000 1.349 194 T CB 0.000 68.895 68.868 0.045 0.000 0.612 194 T HN 0.000 nan 8.240 nan 0.000 0.658