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 3on2_1_B DATA FIRST_RESID 4 DATA SEQUENCE AEQPYHHGSL RRVLLARAES TLEKDGVDGL SLRQLAREAG VSHAAPSKHF DATA SEQUENCE RDRQALLDAL AESGFLRLTA ALERAVEEAE SHARARFAAL AGAYVSFALA DATA SEQUENCE HRELLALXYG NKHAPGAASQ VVEAGHASXD LTVRIVTEAQ AAGDIGPGDA DATA SEQUENCE SRIALVAFAT FHGIATLAAG GXLDGAPVDE VVTAASDTFW RGLAQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.607 177.584 0.039 0.000 1.274 4 A CA 0.000 52.051 52.037 0.024 0.000 0.836 4 A CB 0.000 19.010 19.000 0.016 0.000 0.831 5 E N 0.653 120.881 120.200 0.047 0.000 2.212 5 E HA 0.644 4.994 4.350 -0.000 0.000 0.270 5 E C -0.751 175.857 176.600 0.014 0.000 0.956 5 E CA -0.804 55.649 56.400 0.088 0.000 0.825 5 E CB 1.464 31.256 29.700 0.155 0.000 1.167 5 E HN 0.510 nan 8.360 nan 0.000 0.400 6 Q N 1.971 121.750 119.800 -0.034 0.000 2.431 6 Q HA 0.166 4.506 4.340 -0.000 0.000 0.249 6 Q C -1.910 173.864 176.000 -0.377 0.000 1.025 6 Q CA -2.221 53.517 55.803 -0.109 0.000 0.835 6 Q CB 1.516 30.252 28.738 -0.003 0.000 1.207 6 Q HN 0.497 nan 8.270 nan 0.000 0.490 7 P HA -0.174 nan 4.420 nan 0.000 0.218 7 P C -0.232 176.518 177.300 -0.917 0.000 1.146 7 P CA 1.506 64.178 63.100 -0.712 0.000 0.813 7 P CB 0.160 31.272 31.700 -0.980 0.000 0.778 8 Y N -3.606 116.533 120.300 -0.269 0.000 2.696 8 Y HA 0.270 4.820 4.550 -0.000 0.000 0.260 8 Y C 0.772 176.396 175.900 -0.459 0.000 1.165 8 Y CA -0.230 57.693 58.100 -0.295 0.000 1.189 8 Y CB -0.829 37.483 38.460 -0.248 0.000 1.180 8 Y HN 0.107 nan 8.280 nan 0.000 0.538 9 H N -1.577 117.355 119.070 -0.231 0.000 2.492 9 H HA 0.275 4.830 4.556 -0.000 0.000 0.264 9 H C -0.485 174.770 175.328 -0.123 0.000 1.150 9 H CA -0.219 55.747 56.048 -0.137 0.000 0.962 9 H CB 0.068 29.773 29.762 -0.096 0.000 1.766 9 H HN 0.348 nan 8.280 nan 0.000 0.589 10 H N -0.465 118.647 119.070 0.071 0.000 2.527 10 H HA 0.351 4.907 4.556 -0.000 0.000 0.321 10 H C 0.929 176.275 175.328 0.031 0.000 1.087 10 H CA -0.582 55.489 56.048 0.039 0.000 1.337 10 H CB 1.410 31.174 29.762 0.004 0.000 1.440 10 H HN 0.424 nan 8.280 nan 0.000 0.490 11 G N 1.116 110.008 108.800 0.154 0.000 2.651 11 G HA2 0.166 4.126 3.960 -0.000 0.000 0.260 11 G HA3 0.166 4.126 3.960 -0.000 0.000 0.260 11 G C -0.003 174.925 174.900 0.047 0.000 1.216 11 G CA -0.629 44.518 45.100 0.078 0.000 0.913 11 G HN 0.673 nan 8.290 nan 0.000 0.535 12 S N -0.257 115.444 115.700 0.002 0.000 2.572 12 S HA 0.096 4.566 4.470 -0.000 0.000 0.279 12 S C 1.537 176.088 174.600 -0.082 0.000 1.341 12 S CA -0.664 57.506 58.200 -0.050 0.000 1.043 12 S CB 1.097 64.243 63.200 -0.091 0.000 0.887 12 S HN 0.466 nan 8.310 nan 0.000 0.516 13 L N 1.581 122.736 121.223 -0.114 0.000 2.042 13 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 13 L C 3.099 179.868 176.870 -0.169 0.000 1.076 13 L CA 1.781 56.558 54.840 -0.105 0.000 0.749 13 L CB -0.405 41.615 42.059 -0.065 0.000 0.893 13 L HN 0.883 nan 8.230 nan 0.000 0.432 14 R N 0.243 120.464 120.500 -0.465 0.000 2.094 14 R HA -0.277 4.063 4.340 -0.000 0.000 0.239 14 R C 2.436 178.676 176.300 -0.100 0.000 1.137 14 R CA 2.263 58.024 56.100 -0.566 0.000 0.943 14 R CB -0.187 29.564 30.300 -0.916 0.000 0.850 14 R HN 0.232 nan 8.270 nan 0.000 0.433 15 R N -0.006 120.436 120.500 -0.096 0.000 2.090 15 R HA -0.029 4.311 4.340 -0.000 0.000 0.228 15 R C 1.937 178.248 176.300 0.019 0.000 1.110 15 R CA 1.600 57.692 56.100 -0.014 0.000 0.973 15 R CB -0.646 29.641 30.300 -0.021 0.000 0.869 15 R HN 0.128 nan 8.270 nan 0.000 0.440 16 V N 1.168 121.088 119.914 0.010 0.000 2.261 16 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 16 V C 2.406 178.529 176.094 0.048 0.000 1.047 16 V CA 1.960 64.275 62.300 0.026 0.000 1.015 16 V CB -0.484 31.349 31.823 0.017 0.000 0.642 16 V HN 0.325 nan 8.190 nan 0.000 0.446 17 L N -0.882 120.392 121.223 0.085 0.000 2.083 17 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 17 L C 2.412 179.341 176.870 0.099 0.000 1.083 17 L CA 1.451 56.368 54.840 0.128 0.000 0.752 17 L CB -0.488 41.734 42.059 0.271 0.000 0.899 17 L HN 0.318 nan 8.230 nan 0.000 0.433 18 L N -0.484 120.814 121.223 0.126 0.000 2.093 18 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 18 L C 2.788 179.675 176.870 0.027 0.000 1.085 18 L CA 1.114 55.995 54.840 0.068 0.000 0.755 18 L CB -0.541 41.582 42.059 0.107 0.000 0.904 18 L HN 0.230 nan 8.230 nan 0.000 0.435 19 A N -0.249 122.589 122.820 0.031 0.000 1.929 19 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 19 A C 2.355 179.945 177.584 0.009 0.000 1.176 19 A CA 1.059 53.106 52.037 0.017 0.000 0.628 19 A CB -0.316 18.695 19.000 0.019 0.000 0.816 19 A HN 0.273 nan 8.150 nan 0.000 0.444 20 R N -0.472 120.036 120.500 0.013 0.000 2.075 20 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 20 R C 2.498 178.795 176.300 -0.005 0.000 1.126 20 R CA 1.120 57.224 56.100 0.007 0.000 0.963 20 R CB -0.414 29.895 30.300 0.014 0.000 0.858 20 R HN 0.490 nan 8.270 nan 0.000 0.435 21 A N 1.049 123.862 122.820 -0.012 0.000 1.883 21 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 21 A C 2.023 179.587 177.584 -0.034 0.000 1.186 21 A CA 1.783 53.799 52.037 -0.035 0.000 0.624 21 A CB -0.507 18.451 19.000 -0.070 0.000 0.822 21 A HN 0.426 nan 8.150 nan 0.000 0.444 22 E N -0.636 119.548 120.200 -0.027 0.000 2.106 22 E HA -0.150 4.199 4.350 -0.000 0.000 0.192 22 E C 2.190 178.776 176.600 -0.023 0.000 0.984 22 E CA 1.136 57.520 56.400 -0.026 0.000 0.806 22 E CB -0.154 29.535 29.700 -0.018 0.000 0.750 22 E HN 0.561 nan 8.360 nan 0.000 0.458 23 S N -0.755 114.934 115.700 -0.017 0.000 2.356 23 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 23 S C 1.975 176.562 174.600 -0.021 0.000 1.032 23 S CA 1.901 60.090 58.200 -0.018 0.000 1.005 23 S CB -0.457 62.736 63.200 -0.012 0.000 0.867 23 S HN 0.382 nan 8.310 nan 0.000 0.449 24 T N 2.739 117.281 114.554 -0.020 0.000 2.746 24 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 24 T C 1.702 176.387 174.700 -0.025 0.000 1.039 24 T CA 1.300 63.388 62.100 -0.021 0.000 1.142 24 T CB -0.522 68.334 68.868 -0.019 0.000 0.866 24 T HN 0.297 nan 8.240 nan 0.000 0.444 25 L N 1.707 122.912 121.223 -0.029 0.000 1.990 25 L HA -0.116 4.224 4.340 -0.000 0.000 0.213 25 L C 2.313 179.165 176.870 -0.031 0.000 1.072 25 L CA 1.885 56.706 54.840 -0.031 0.000 0.755 25 L CB -0.577 41.460 42.059 -0.037 0.000 0.889 25 L HN 0.090 nan 8.230 nan 0.000 0.432 26 E N -0.355 119.825 120.200 -0.034 0.000 2.268 26 E HA -0.192 4.157 4.350 -0.000 0.000 0.195 26 E C 2.190 178.768 176.600 -0.037 0.000 0.995 26 E CA 0.914 57.290 56.400 -0.041 0.000 0.836 26 E CB -0.039 29.631 29.700 -0.050 0.000 0.763 26 E HN 0.566 nan 8.360 nan 0.000 0.491 27 K N 0.167 120.549 120.400 -0.030 0.000 2.067 27 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 27 K C 0.965 177.552 176.600 -0.022 0.000 1.048 27 K CA 1.125 57.396 56.287 -0.026 0.000 0.954 27 K CB 0.352 32.839 32.500 -0.022 0.000 0.737 27 K HN -0.067 nan 8.250 nan 0.000 0.444 28 D N -1.109 119.279 120.400 -0.020 0.000 2.500 28 D HA 0.162 4.802 4.640 -0.000 0.000 0.217 28 D C 0.314 176.605 176.300 -0.014 0.000 1.159 28 D CA 0.491 54.481 54.000 -0.016 0.000 0.828 28 D CB 1.186 41.977 40.800 -0.014 0.000 1.039 28 D HN 0.271 nan 8.370 nan 0.000 0.512 29 G N 0.773 109.563 108.800 -0.017 0.000 2.829 29 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.628 29 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.628 29 G C 0.811 175.702 174.900 -0.014 0.000 1.412 29 G CA -0.281 44.811 45.100 -0.013 0.000 0.864 29 G HN 0.150 nan 8.290 nan 0.000 0.544 30 V N 0.120 120.028 119.914 -0.011 0.000 2.490 30 V HA -0.083 4.037 4.120 -0.000 0.000 0.250 30 V C 2.351 178.437 176.094 -0.012 0.000 1.061 30 V CA 3.027 65.319 62.300 -0.013 0.000 1.064 30 V CB -0.459 31.361 31.823 -0.005 0.000 0.670 30 V HN 0.717 nan 8.190 nan 0.000 0.461 31 D N 0.199 120.595 120.400 -0.007 0.000 2.312 31 D HA -0.045 4.594 4.640 -0.000 0.000 0.211 31 D C 1.968 178.263 176.300 -0.009 0.000 0.964 31 D CA 1.219 55.215 54.000 -0.006 0.000 0.877 31 D CB -0.228 40.571 40.800 -0.002 0.000 0.924 31 D HN 0.582 nan 8.370 nan 0.000 0.515 32 G N 0.248 109.041 108.800 -0.011 0.000 2.744 32 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.211 32 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.211 32 G C 0.779 175.669 174.900 -0.016 0.000 1.143 32 G CA -0.142 44.950 45.100 -0.012 0.000 0.788 32 G HN 0.192 nan 8.290 nan 0.000 0.534 33 L N 1.634 122.844 121.223 -0.021 0.000 2.281 33 L HA 0.424 4.764 4.340 -0.000 0.000 0.285 33 L C -0.005 176.850 176.870 -0.026 0.000 1.074 33 L CA -0.307 54.515 54.840 -0.029 0.000 0.817 33 L CB 1.640 43.674 42.059 -0.043 0.000 1.168 33 L HN 0.056 nan 8.230 nan 0.000 0.434 34 S N 2.840 118.527 115.700 -0.022 0.000 2.647 34 S HA 0.253 4.723 4.470 -0.000 0.000 0.300 34 S C 0.420 175.012 174.600 -0.013 0.000 1.129 34 S CA -0.740 57.451 58.200 -0.015 0.000 1.029 34 S CB 1.462 64.658 63.200 -0.006 0.000 1.007 34 S HN 0.563 nan 8.310 nan 0.000 0.484 35 L N 6.316 127.531 121.223 -0.013 0.000 2.017 35 L HA 0.123 4.463 4.340 -0.000 0.000 0.208 35 L C 2.284 179.171 176.870 0.029 0.000 1.073 35 L CA 1.913 56.755 54.840 0.004 0.000 0.745 35 L CB -0.618 41.449 42.059 0.013 0.000 0.894 35 L HN 0.787 nan 8.230 nan 0.000 0.432 36 R N -0.842 119.672 120.500 0.023 0.000 2.081 36 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 36 R C 2.359 178.671 176.300 0.020 0.000 1.131 36 R CA 1.720 57.835 56.100 0.025 0.000 0.960 36 R CB -0.490 29.821 30.300 0.019 0.000 0.856 36 R HN 0.596 nan 8.270 nan 0.000 0.436 37 Q N 0.828 120.636 119.800 0.013 0.000 2.050 37 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 37 Q C 2.007 178.014 176.000 0.012 0.000 0.980 37 Q CA 1.465 57.273 55.803 0.010 0.000 0.840 37 Q CB -0.062 28.679 28.738 0.004 0.000 0.898 37 Q HN 0.352 nan 8.270 nan 0.000 0.424 38 L N 0.270 121.501 121.223 0.013 0.000 2.046 38 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 38 L C 2.635 179.524 176.870 0.031 0.000 1.077 38 L CA 1.046 55.897 54.840 0.018 0.000 0.747 38 L CB -0.645 41.423 42.059 0.015 0.000 0.896 38 L HN 0.345 nan 8.230 nan 0.000 0.432 39 A N 0.030 122.875 122.820 0.042 0.000 1.883 39 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 39 A C 2.387 179.987 177.584 0.026 0.000 1.186 39 A CA 1.689 53.753 52.037 0.045 0.000 0.624 39 A CB -0.547 18.485 19.000 0.054 0.000 0.822 39 A HN 0.309 nan 8.150 nan 0.000 0.444 40 R N -0.677 119.836 120.500 0.021 0.000 2.096 40 R HA -0.130 4.209 4.340 -0.000 0.000 0.235 40 R C 2.093 178.401 176.300 0.012 0.000 1.127 40 R CA 1.582 57.691 56.100 0.016 0.000 0.968 40 R CB -0.246 30.063 30.300 0.015 0.000 0.861 40 R HN 0.693 nan 8.270 nan 0.000 0.440 41 E N -0.042 120.165 120.200 0.013 0.000 2.152 41 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 41 E C 1.278 177.884 176.600 0.011 0.000 0.983 41 E CA 0.857 57.263 56.400 0.010 0.000 0.818 41 E CB 0.124 29.830 29.700 0.009 0.000 0.758 41 E HN 0.291 nan 8.360 nan 0.000 0.467 42 A N 0.157 122.985 122.820 0.012 0.000 2.291 42 A HA 0.279 4.598 4.320 -0.000 0.000 0.220 42 A C 1.434 179.017 177.584 -0.001 0.000 1.262 42 A CA 0.653 52.695 52.037 0.009 0.000 0.867 42 A CB -0.558 18.450 19.000 0.013 0.000 0.888 42 A HN 0.296 nan 8.150 nan 0.000 0.487 43 G N -1.084 107.717 108.800 0.002 0.000 2.160 43 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.251 43 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.251 43 G C 0.206 175.099 174.900 -0.012 0.000 1.008 43 G CA 0.172 45.271 45.100 -0.002 0.000 0.724 43 G HN 0.763 nan 8.290 nan 0.000 0.514 44 V N 1.273 121.181 119.914 -0.009 0.000 2.540 44 V HA 0.500 4.620 4.120 -0.000 0.000 0.297 44 V C 0.980 177.076 176.094 0.003 0.000 1.024 44 V CA 1.009 63.303 62.300 -0.011 0.000 1.105 44 V CB 0.928 32.751 31.823 -0.000 0.000 0.938 44 V HN 1.218 nan 8.190 nan 0.000 0.482 45 S N 2.854 118.556 115.700 0.002 0.000 2.843 45 S HA 0.339 4.809 4.470 -0.000 0.000 0.301 45 S C 0.887 175.513 174.600 0.044 0.000 1.206 45 S CA -0.461 57.758 58.200 0.031 0.000 0.875 45 S CB 1.093 64.315 63.200 0.036 0.000 1.248 45 S HN 0.696 nan 8.310 nan 0.000 0.555 46 H N 0.471 119.537 119.070 -0.008 0.000 2.387 46 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 46 H C 1.985 177.308 175.328 -0.008 0.000 1.099 46 H CA 2.094 58.138 56.048 -0.006 0.000 1.315 46 H CB -0.438 29.322 29.762 -0.004 0.000 1.380 46 H HN 0.729 nan 8.280 nan 0.000 0.513 47 A N 0.182 123.014 122.820 0.020 0.000 2.066 47 A HA 0.319 4.639 4.320 -0.000 0.000 0.218 47 A C 1.146 178.689 177.584 -0.068 0.000 1.157 47 A CA 0.907 52.931 52.037 -0.022 0.000 0.670 47 A CB -0.017 19.001 19.000 0.030 0.000 0.804 47 A HN 0.450 nan 8.150 nan 0.000 0.453 48 A N -0.303 122.474 122.820 -0.071 0.000 2.741 48 A HA 0.578 4.898 4.320 -0.000 0.000 0.298 48 A C -2.263 175.282 177.584 -0.065 0.000 1.153 48 A CA -0.673 51.319 52.037 -0.074 0.000 0.816 48 A CB 0.662 19.619 19.000 -0.072 0.000 1.396 48 A HN 0.069 nan 8.150 nan 0.000 0.407 49 P HA 0.037 nan 4.420 nan 0.000 0.249 49 P C 0.661 177.945 177.300 -0.026 0.000 1.229 49 P CA 0.386 63.457 63.100 -0.049 0.000 0.788 49 P CB 0.239 31.899 31.700 -0.068 0.000 1.072 50 S N 0.936 116.619 115.700 -0.028 0.000 2.549 50 S HA 0.062 4.532 4.470 -0.000 0.000 0.286 50 S C 0.973 175.584 174.600 0.019 0.000 1.314 50 S CA -0.077 58.117 58.200 -0.010 0.000 1.062 50 S CB 0.219 63.410 63.200 -0.016 0.000 0.865 50 S HN 0.055 nan 8.310 nan 0.000 0.498 51 K N 2.671 123.097 120.400 0.044 0.000 2.372 51 K HA 0.103 4.423 4.320 -0.000 0.000 0.200 51 K C 0.845 177.549 176.600 0.173 0.000 1.022 51 K CA 0.359 56.710 56.287 0.106 0.000 1.125 51 K CB -0.055 32.513 32.500 0.113 0.000 0.855 51 K HN 0.928 nan 8.250 nan 0.000 0.524 52 H N 0.249 119.293 119.070 -0.044 0.000 5.009 52 H HA -0.295 4.261 4.556 -0.000 0.000 0.059 52 H C -0.382 174.822 175.328 -0.208 0.000 0.567 52 H CA 1.989 57.928 56.048 -0.183 0.000 0.993 52 H CB -1.318 28.232 29.762 -0.353 0.000 0.557 52 H HN 0.135 nan 8.280 nan 0.000 0.791 53 F N 2.378 122.320 119.950 -0.014 0.000 2.538 53 F HA 0.168 4.695 4.527 0.000 0.000 0.371 53 F C 2.136 177.890 175.800 -0.077 0.000 1.087 53 F CA 0.878 58.843 58.000 -0.058 0.000 1.250 53 F CB 0.371 39.411 39.000 0.068 0.000 1.110 53 F HN 0.290 nan 8.300 nan 0.000 0.570 54 R N 0.874 121.415 120.500 0.068 0.000 2.103 54 R HA -0.170 4.170 4.340 -0.000 0.000 0.242 54 R C -0.434 175.904 176.300 0.064 0.000 1.142 54 R CA 2.185 58.304 56.100 0.033 0.000 0.960 54 R CB -0.168 30.143 30.300 0.019 0.000 0.858 54 R HN 0.933 nan 8.270 nan 0.000 0.439 55 D N -4.385 116.075 120.400 0.100 0.000 2.738 55 D HA 0.044 4.684 4.640 -0.000 0.000 0.308 55 D C -0.150 176.175 176.300 0.042 0.000 1.311 55 D CA -0.767 53.270 54.000 0.062 0.000 0.799 55 D CB 0.250 41.071 40.800 0.035 0.000 1.332 55 D HN -0.121 nan 8.370 nan 0.000 0.441 56 R N -0.853 119.650 120.500 0.006 0.000 2.083 56 R HA -0.225 4.115 4.340 -0.000 0.000 0.237 56 R C 1.816 178.086 176.300 -0.050 0.000 1.137 56 R CA 2.134 58.212 56.100 -0.036 0.000 0.951 56 R CB -0.208 30.078 30.300 -0.024 0.000 0.851 56 R HN 0.488 nan 8.270 nan 0.000 0.434 57 Q N 0.019 119.810 119.800 -0.015 0.000 2.181 57 Q HA -0.095 4.245 4.340 -0.000 0.000 0.205 57 Q C 1.707 177.704 176.000 -0.004 0.000 0.980 57 Q CA 2.005 57.803 55.803 -0.008 0.000 0.862 57 Q CB -0.199 28.545 28.738 0.010 0.000 0.905 57 Q HN 0.465 nan 8.270 nan 0.000 0.429 58 A N -0.285 122.552 122.820 0.028 0.000 1.969 58 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 58 A C 1.930 179.507 177.584 -0.011 0.000 1.169 58 A CA 1.230 53.330 52.037 0.106 0.000 0.635 58 A CB -0.645 18.497 19.000 0.237 0.000 0.810 58 A HN 0.470 nan 8.150 nan 0.000 0.445 59 L N -0.132 120.895 121.223 -0.326 0.000 2.027 59 L HA -0.068 4.271 4.340 -0.000 0.000 0.206 59 L C 2.213 178.861 176.870 -0.370 0.000 1.074 59 L CA 1.678 56.028 54.840 -0.816 0.000 0.745 59 L CB -0.466 41.139 42.059 -0.758 0.000 0.898 59 L HN 0.383 nan 8.230 nan 0.000 0.433 60 L N -0.573 120.536 121.223 -0.189 0.000 2.046 60 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 60 L C 2.239 179.084 176.870 -0.043 0.000 1.077 60 L CA 1.231 56.013 54.840 -0.097 0.000 0.747 60 L CB -0.973 41.054 42.059 -0.052 0.000 0.896 60 L HN 0.279 nan 8.230 nan 0.000 0.432 61 D N 0.441 120.833 120.400 -0.014 0.000 2.117 61 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 61 D C 2.242 178.577 176.300 0.059 0.000 0.987 61 D CA 1.541 55.563 54.000 0.038 0.000 0.829 61 D CB -0.035 40.798 40.800 0.055 0.000 0.961 61 D HN 0.311 nan 8.370 nan 0.000 0.460 62 A N 0.326 123.182 122.820 0.060 0.000 1.968 62 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 62 A C 2.342 179.963 177.584 0.062 0.000 1.169 62 A CA 0.624 52.734 52.037 0.122 0.000 0.638 62 A CB -0.614 18.562 19.000 0.294 0.000 0.812 62 A HN 0.173 nan 8.150 nan 0.000 0.446 63 L N -0.725 120.491 121.223 -0.010 0.000 2.017 63 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 63 L C 3.123 179.986 176.870 -0.011 0.000 1.073 63 L CA 1.168 55.994 54.840 -0.024 0.000 0.745 63 L CB -0.511 41.508 42.059 -0.066 0.000 0.894 63 L HN 0.423 nan 8.230 nan 0.000 0.432 64 A N -0.407 122.418 122.820 0.009 0.000 1.902 64 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 64 A C 2.277 179.936 177.584 0.125 0.000 1.181 64 A CA 1.939 53.995 52.037 0.031 0.000 0.623 64 A CB -0.580 18.479 19.000 0.098 0.000 0.818 64 A HN 0.495 nan 8.150 nan 0.000 0.443 65 E N -0.380 119.910 120.200 0.150 0.000 2.077 65 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 65 E C 2.205 178.888 176.600 0.138 0.000 0.989 65 E CA 1.331 57.839 56.400 0.181 0.000 0.800 65 E CB -0.204 29.571 29.700 0.125 0.000 0.746 65 E HN 0.537 nan 8.360 nan 0.000 0.452 66 S N -0.526 115.223 115.700 0.081 0.000 2.370 66 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 66 S C 1.969 176.582 174.600 0.022 0.000 1.033 66 S CA 1.574 59.804 58.200 0.050 0.000 1.011 66 S CB -0.642 62.579 63.200 0.035 0.000 0.852 66 S HN 0.485 nan 8.310 nan 0.000 0.457 67 G N -0.108 108.676 108.800 -0.027 0.000 2.418 67 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 67 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 67 G C 1.148 175.955 174.900 -0.155 0.000 1.158 67 G CA 0.795 45.836 45.100 -0.098 0.000 0.771 67 G HN 0.551 nan 8.290 nan 0.000 0.545 68 F N 0.699 120.627 119.950 -0.038 0.000 2.186 68 F HA 0.127 4.654 4.527 -0.000 0.000 0.299 68 F C 2.644 178.387 175.800 -0.094 0.000 1.090 68 F CA 0.601 58.554 58.000 -0.078 0.000 1.307 68 F CB -0.385 38.593 39.000 -0.038 0.000 1.019 68 F HN 0.013 nan 8.300 nan 0.000 0.489 69 L N -0.552 120.747 121.223 0.127 0.000 2.046 69 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 69 L C 2.492 179.362 176.870 0.001 0.000 1.077 69 L CA 1.439 56.312 54.840 0.054 0.000 0.747 69 L CB -0.591 41.500 42.059 0.054 0.000 0.896 69 L HN 0.029 nan 8.230 nan 0.000 0.432 70 R N -0.461 120.034 120.500 -0.009 0.000 2.092 70 R HA -0.152 4.188 4.340 -0.000 0.000 0.231 70 R C 2.171 178.391 176.300 -0.134 0.000 1.119 70 R CA 1.026 57.124 56.100 -0.003 0.000 0.970 70 R CB -0.454 29.887 30.300 0.068 0.000 0.864 70 R HN 0.160 nan 8.270 nan 0.000 0.440 71 L N 0.601 121.557 121.223 -0.445 0.000 2.017 71 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 71 L C 1.802 178.472 176.870 -0.332 0.000 1.073 71 L CA 1.994 56.322 54.840 -0.855 0.000 0.745 71 L CB -0.730 40.747 42.059 -0.969 0.000 0.894 71 L HN 0.081 nan 8.230 nan 0.000 0.432 72 T N 0.051 114.511 114.554 -0.157 0.000 2.720 72 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 72 T C 1.920 176.583 174.700 -0.063 0.000 1.037 72 T CA 1.418 63.470 62.100 -0.080 0.000 1.144 72 T CB -0.607 68.240 68.868 -0.035 0.000 0.864 72 T HN 0.548 nan 8.240 nan 0.000 0.444 73 A N 1.456 124.247 122.820 -0.050 0.000 1.902 73 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 73 A C 2.651 180.229 177.584 -0.011 0.000 1.181 73 A CA 1.893 53.919 52.037 -0.019 0.000 0.623 73 A CB -1.111 17.890 19.000 0.002 0.000 0.818 73 A HN 0.517 nan 8.150 nan 0.000 0.443 74 A N -0.308 122.499 122.820 -0.022 0.000 1.933 74 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 74 A C 2.170 179.755 177.584 0.000 0.000 1.175 74 A CA 1.451 53.499 52.037 0.019 0.000 0.628 74 A CB -0.566 18.478 19.000 0.073 0.000 0.814 74 A HN 0.479 nan 8.150 nan 0.000 0.444 75 L N -0.826 120.375 121.223 -0.037 0.000 2.027 75 L HA -0.205 4.134 4.340 -0.000 0.000 0.206 75 L C 2.591 179.452 176.870 -0.014 0.000 1.074 75 L CA 1.697 56.524 54.840 -0.021 0.000 0.745 75 L CB -0.720 41.317 42.059 -0.037 0.000 0.898 75 L HN 0.459 nan 8.230 nan 0.000 0.433 76 E N 0.060 120.250 120.200 -0.017 0.000 2.085 76 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 76 E C 2.340 178.940 176.600 0.000 0.000 0.994 76 E CA 1.181 57.576 56.400 -0.008 0.000 0.801 76 E CB -0.065 29.630 29.700 -0.008 0.000 0.743 76 E HN 0.414 nan 8.360 nan 0.000 0.453 77 R N 0.472 120.975 120.500 0.005 0.000 2.073 77 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 77 R C 2.452 178.757 176.300 0.009 0.000 1.134 77 R CA 1.153 57.259 56.100 0.011 0.000 0.952 77 R CB -0.416 29.896 30.300 0.020 0.000 0.850 77 R HN 0.120 nan 8.270 nan 0.000 0.433 78 A N 0.903 123.728 122.820 0.009 0.000 1.908 78 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 78 A C 2.407 179.989 177.584 -0.004 0.000 1.181 78 A CA 1.607 53.647 52.037 0.004 0.000 0.627 78 A CB -0.630 18.373 19.000 0.005 0.000 0.818 78 A HN 0.129 nan 8.150 nan 0.000 0.445 79 V N -0.042 119.871 119.914 -0.002 0.000 2.343 79 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 79 V C 2.354 178.446 176.094 -0.003 0.000 1.051 79 V CA 2.323 64.622 62.300 -0.002 0.000 1.036 79 V CB -0.843 30.984 31.823 0.007 0.000 0.654 79 V HN 0.655 nan 8.190 nan 0.000 0.451 80 E N -0.364 119.836 120.200 0.000 0.000 2.204 80 E HA -0.233 4.116 4.350 -0.000 0.000 0.194 80 E C 2.227 178.827 176.600 -0.000 0.000 0.989 80 E CA 1.106 57.508 56.400 0.002 0.000 0.824 80 E CB -0.032 29.671 29.700 0.005 0.000 0.756 80 E HN 0.705 nan 8.360 nan 0.000 0.477 81 E N 0.718 120.916 120.200 -0.003 0.000 2.158 81 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 81 E C 0.398 176.991 176.600 -0.013 0.000 0.982 81 E CA 0.293 56.691 56.400 -0.004 0.000 0.823 81 E CB 0.184 29.883 29.700 -0.002 0.000 0.766 81 E HN 0.140 nan 8.360 nan 0.000 0.468 82 A N 1.199 124.005 122.820 -0.025 0.000 2.286 82 A HA 0.191 4.511 4.320 -0.000 0.000 0.286 82 A C -0.292 177.262 177.584 -0.050 0.000 1.097 82 A CA -0.471 51.536 52.037 -0.048 0.000 0.821 82 A CB 0.403 19.358 19.000 -0.076 0.000 1.076 82 A HN 0.258 nan 8.150 nan 0.000 0.490 83 E N 0.362 120.524 120.200 -0.064 0.000 2.508 83 E HA 0.036 4.386 4.350 -0.000 0.000 0.266 83 E C -0.110 176.450 176.600 -0.068 0.000 1.010 83 E CA 0.451 56.836 56.400 -0.026 0.000 0.955 83 E CB 0.240 29.961 29.700 0.034 0.000 0.946 83 E HN 0.500 nan 8.360 nan 0.000 0.454 84 S N 1.688 117.410 115.700 0.036 0.000 2.849 84 S HA 0.069 4.539 4.470 -0.000 0.000 0.244 84 S C -0.622 174.030 174.600 0.088 0.000 1.297 84 S CA -0.243 57.978 58.200 0.035 0.000 1.241 84 S CB -0.649 62.581 63.200 0.051 0.000 0.958 84 S HN 0.426 nan 8.310 nan 0.000 0.489 85 H N -3.229 115.827 119.070 -0.024 0.000 2.928 85 H HA 0.805 5.361 4.556 -0.000 0.000 0.371 85 H C 0.849 176.131 175.328 -0.076 0.000 1.186 85 H CA -0.651 55.374 56.048 -0.038 0.000 1.134 85 H CB 0.659 30.387 29.762 -0.057 0.000 1.824 85 H HN -0.078 nan 8.280 nan 0.000 0.554 86 A N 1.760 124.570 122.820 -0.018 0.000 1.873 86 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 86 A C 2.312 179.576 177.584 -0.533 0.000 1.193 86 A CA 2.079 54.035 52.037 -0.135 0.000 0.629 86 A CB -0.890 18.103 19.000 -0.011 0.000 0.826 86 A HN 0.858 nan 8.150 nan 0.000 0.447 87 R N -0.508 119.469 120.500 -0.873 0.000 2.091 87 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 87 R C 2.318 178.207 176.300 -0.685 0.000 1.136 87 R CA 1.615 56.874 56.100 -1.401 0.000 0.959 87 R CB -0.454 28.895 30.300 -1.585 0.000 0.856 87 R HN 0.459 nan 8.270 nan 0.000 0.437 88 A N 0.970 123.363 122.820 -0.713 0.000 1.902 88 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 88 A C 2.189 179.628 177.584 -0.243 0.000 1.181 88 A CA 1.508 53.250 52.037 -0.492 0.000 0.623 88 A CB -0.422 18.170 19.000 -0.679 0.000 0.818 88 A HN 0.376 nan 8.150 nan 0.000 0.443 89 R N -1.740 118.650 120.500 -0.184 0.000 2.075 89 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 89 R C 1.861 178.264 176.300 0.170 0.000 1.126 89 R CA 1.453 57.562 56.100 0.016 0.000 0.963 89 R CB -0.461 29.892 30.300 0.088 0.000 0.858 89 R HN 0.490 nan 8.270 nan 0.000 0.435 90 F N 0.831 120.745 119.950 -0.059 0.000 2.126 90 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 90 F C 2.542 178.317 175.800 -0.041 0.000 1.096 90 F CA 1.116 59.142 58.000 0.043 0.000 1.255 90 F CB -0.982 38.148 39.000 0.218 0.000 0.997 90 F HN 0.060 nan 8.300 nan 0.000 0.479 91 A N -0.285 122.602 122.820 0.111 0.000 1.898 91 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 91 A C 2.436 179.983 177.584 -0.062 0.000 1.181 91 A CA 1.731 53.766 52.037 -0.004 0.000 0.620 91 A CB -1.252 17.727 19.000 -0.036 0.000 0.819 91 A HN 0.290 nan 8.150 nan 0.000 0.442 92 A N -0.373 122.421 122.820 -0.043 0.000 1.930 92 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 92 A C 2.163 179.718 177.584 -0.049 0.000 1.175 92 A CA 1.363 53.374 52.037 -0.043 0.000 0.627 92 A CB -0.537 18.442 19.000 -0.034 0.000 0.815 92 A HN 0.461 nan 8.150 nan 0.000 0.443 93 L N -0.852 120.338 121.223 -0.056 0.000 2.046 93 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 93 L C 3.128 179.924 176.870 -0.124 0.000 1.077 93 L CA 1.083 55.883 54.840 -0.067 0.000 0.747 93 L CB -0.525 41.486 42.059 -0.080 0.000 0.896 93 L HN 0.450 nan 8.230 nan 0.000 0.432 94 A N 0.204 122.829 122.820 -0.326 0.000 1.877 94 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 94 A C 2.394 179.800 177.584 -0.295 0.000 1.186 94 A CA 1.742 53.353 52.037 -0.709 0.000 0.620 94 A CB -1.351 16.677 19.000 -1.620 0.000 0.822 94 A HN 0.437 nan 8.150 nan 0.000 0.443 95 G N -0.506 108.184 108.800 -0.182 0.000 2.446 95 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.217 95 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.217 95 G C 1.752 176.664 174.900 0.021 0.000 1.168 95 G CA 1.646 46.719 45.100 -0.045 0.000 0.771 95 G HN 0.829 nan 8.290 nan 0.000 0.551 96 A N -0.155 122.680 122.820 0.026 0.000 1.898 96 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 96 A C 2.193 179.855 177.584 0.130 0.000 1.181 96 A CA 1.690 53.771 52.037 0.072 0.000 0.620 96 A CB -0.705 18.328 19.000 0.055 0.000 0.819 96 A HN 0.465 nan 8.150 nan 0.000 0.442 97 Y N 0.906 121.234 120.300 0.047 0.000 2.097 97 Y HA -0.246 4.303 4.550 -0.000 0.000 0.282 97 Y C 2.381 178.413 175.900 0.220 0.000 1.152 97 Y CA 2.247 60.426 58.100 0.132 0.000 1.136 97 Y CB -0.496 38.044 38.460 0.134 0.000 0.975 97 Y HN 0.068 nan 8.280 nan 0.000 0.498 98 V N -0.653 119.376 119.914 0.192 0.000 2.332 98 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 98 V C 2.437 178.545 176.094 0.024 0.000 1.055 98 V CA 2.147 64.521 62.300 0.123 0.000 1.038 98 V CB -1.056 30.891 31.823 0.206 0.000 0.651 98 V HN 0.413 nan 8.190 nan 0.000 0.450 99 S N -0.477 115.250 115.700 0.046 0.000 2.368 99 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 99 S C 1.762 176.376 174.600 0.023 0.000 1.030 99 S CA 1.824 60.039 58.200 0.025 0.000 0.999 99 S CB -0.472 62.752 63.200 0.041 0.000 0.844 99 S HN 0.602 nan 8.310 nan 0.000 0.459 100 F N 2.442 122.350 119.950 -0.069 0.000 2.102 100 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 100 F C 2.370 178.151 175.800 -0.032 0.000 1.105 100 F CA 1.193 59.195 58.000 0.002 0.000 1.239 100 F CB -0.639 38.325 39.000 -0.060 0.000 0.991 100 F HN 0.183 nan 8.300 nan 0.000 0.474 101 A N 0.507 123.331 122.820 0.007 0.000 1.908 101 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 101 A C 2.222 179.748 177.584 -0.096 0.000 1.181 101 A CA 1.973 53.975 52.037 -0.059 0.000 0.627 101 A CB -1.201 17.720 19.000 -0.132 0.000 0.818 101 A HN 0.510 nan 8.150 nan 0.000 0.445 102 L N -1.317 119.843 121.223 -0.104 0.000 2.313 102 L HA -0.032 4.307 4.340 -0.000 0.000 0.214 102 L C 2.813 179.559 176.870 -0.206 0.000 1.119 102 L CA 0.712 55.483 54.840 -0.115 0.000 0.809 102 L CB -0.342 41.674 42.059 -0.071 0.000 0.933 102 L HN 0.430 nan 8.230 nan 0.000 0.449 103 A N -1.547 121.073 122.820 -0.332 0.000 2.072 103 A HA -0.035 4.284 4.320 -0.000 0.000 0.216 103 A C 0.916 177.968 177.584 -0.887 0.000 1.156 103 A CA 0.625 52.304 52.037 -0.596 0.000 0.701 103 A CB -0.158 18.413 19.000 -0.714 0.000 0.816 103 A HN 0.434 nan 8.150 nan 0.000 0.458 104 H N -1.356 117.470 119.070 -0.407 0.000 2.616 104 H HA 0.241 4.797 4.556 -0.000 0.000 0.229 104 H C 1.014 176.185 175.328 -0.261 0.000 1.418 104 H CA -0.245 55.558 56.048 -0.408 0.000 1.248 104 H CB 0.142 29.468 29.762 -0.727 0.000 1.822 104 H HN 0.488 nan 8.280 nan 0.000 0.522 105 R N 0.941 121.371 120.500 -0.116 0.000 2.070 105 R HA -0.106 4.234 4.340 -0.000 0.000 0.233 105 R C 1.362 177.638 176.300 -0.039 0.000 1.137 105 R CA 1.344 57.406 56.100 -0.064 0.000 0.945 105 R CB 0.437 30.701 30.300 -0.060 0.000 0.845 105 R HN 0.205 nan 8.270 nan 0.000 0.430 106 E N 0.668 120.841 120.200 -0.045 0.000 2.106 106 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 106 E C 1.969 178.541 176.600 -0.047 0.000 0.984 106 E CA 0.666 57.045 56.400 -0.034 0.000 0.806 106 E CB -0.275 29.405 29.700 -0.033 0.000 0.750 106 E HN 0.243 nan 8.360 nan 0.000 0.458 107 L N 0.882 122.068 121.223 -0.062 0.000 2.017 107 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 107 L C 2.332 179.117 176.870 -0.142 0.000 1.073 107 L CA 1.256 56.042 54.840 -0.091 0.000 0.745 107 L CB -0.663 41.338 42.059 -0.097 0.000 0.894 107 L HN 0.093 nan 8.230 nan 0.000 0.432 108 L N -0.323 120.819 121.223 -0.135 0.000 2.046 108 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 108 L C 2.519 179.244 176.870 -0.241 0.000 1.077 108 L CA 1.963 56.653 54.840 -0.250 0.000 0.747 108 L CB -0.885 41.107 42.059 -0.111 0.000 0.896 108 L HN 0.314 nan 8.230 nan 0.000 0.432 109 A N -0.615 122.175 122.820 -0.050 0.000 1.883 109 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 109 A C 1.409 179.015 177.584 0.037 0.000 1.186 109 A CA 1.346 53.413 52.037 0.050 0.000 0.624 109 A CB -0.937 18.097 19.000 0.057 0.000 0.822 109 A HN 0.365 nan 8.150 nan 0.000 0.444 113 G N 1.131 110.132 108.800 0.335 0.000 2.421 113 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 113 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 113 G C 1.597 176.611 174.900 0.189 0.000 1.171 113 G CA 1.326 46.563 45.100 0.228 0.000 0.775 113 G HN 0.384 nan 8.290 nan 0.000 0.543 114 N N 0.916 119.712 118.700 0.161 0.000 2.058 114 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 114 N C 2.133 177.710 175.510 0.112 0.000 1.037 114 N CA 1.585 54.707 53.050 0.121 0.000 0.848 114 N CB -0.345 38.204 38.487 0.104 0.000 1.021 114 N HN 0.337 nan 8.380 nan 0.000 0.422 115 K N -0.454 120.035 120.400 0.148 0.000 2.152 115 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 115 K C 0.694 177.144 176.600 -0.250 0.000 1.048 115 K CA 1.475 57.734 56.287 -0.048 0.000 0.933 115 K CB -0.081 32.382 32.500 -0.061 0.000 0.721 115 K HN 0.435 nan 8.250 nan 0.000 0.447 116 H N -1.136 118.013 119.070 0.132 0.000 2.594 116 H HA 0.314 4.870 4.556 0.000 0.000 0.279 116 H C -0.142 175.226 175.328 0.066 0.000 1.042 116 H CA -0.118 55.981 56.048 0.086 0.000 1.177 116 H CB 0.883 30.696 29.762 0.085 0.000 1.524 116 H HN 0.180 nan 8.280 nan 0.000 0.537 117 A N 2.163 125.062 122.820 0.133 0.000 2.445 117 A HA 0.200 4.520 4.320 -0.000 0.000 0.242 117 A C -1.858 175.766 177.584 0.066 0.000 1.075 117 A CA -1.221 50.872 52.037 0.092 0.000 0.777 117 A CB -0.072 18.972 19.000 0.073 0.000 1.013 117 A HN 0.095 nan 8.150 nan 0.000 0.493 118 P HA 0.100 nan 4.420 nan 0.000 0.256 118 P C 0.762 178.080 177.300 0.029 0.000 1.173 118 P CA 1.833 64.956 63.100 0.039 0.000 0.768 118 P CB -0.019 31.701 31.700 0.033 0.000 0.758 119 G N 2.428 111.241 108.800 0.022 0.000 2.198 119 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.257 119 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.257 119 G C 0.427 175.334 174.900 0.011 0.000 1.042 119 G CA -0.114 44.994 45.100 0.013 0.000 0.791 119 G HN 0.871 nan 8.290 nan 0.000 0.502 120 A N -0.240 122.585 122.820 0.008 0.000 2.561 120 A HA 0.653 4.973 4.320 -0.000 0.000 0.234 120 A C 1.268 178.849 177.584 -0.006 0.000 1.055 120 A CA 1.055 53.093 52.037 0.002 0.000 0.756 120 A CB 0.259 19.247 19.000 -0.021 0.000 0.986 120 A HN 2.235 nan 8.150 nan 0.000 0.505 121 A N 2.233 125.055 122.820 0.004 0.000 2.462 121 A HA 0.424 4.743 4.320 -0.000 0.000 0.243 121 A C 1.598 179.173 177.584 -0.014 0.000 1.076 121 A CA 0.313 52.352 52.037 0.003 0.000 0.773 121 A CB -0.149 18.864 19.000 0.021 0.000 1.010 121 A HN 1.967 nan 8.150 nan 0.000 0.493 122 S N 1.822 117.511 115.700 -0.019 0.000 2.383 122 S HA -0.292 4.178 4.470 -0.000 0.000 0.229 122 S C 1.491 176.068 174.600 -0.039 0.000 1.030 122 S CA 1.792 59.970 58.200 -0.037 0.000 1.002 122 S CB -0.601 62.579 63.200 -0.033 0.000 0.829 122 S HN 0.787 nan 8.310 nan 0.000 0.467 123 Q N 1.506 121.298 119.800 -0.013 0.000 2.096 123 Q HA 0.036 4.376 4.340 -0.000 0.000 0.204 123 Q C 2.302 178.298 176.000 -0.007 0.000 0.982 123 Q CA 1.505 57.308 55.803 -0.001 0.000 0.850 123 Q CB -1.142 27.614 28.738 0.030 0.000 0.901 123 Q HN 0.510 nan 8.270 nan 0.000 0.422 124 V N 0.028 119.942 119.914 -0.000 0.000 2.307 124 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 124 V C 2.178 178.185 176.094 -0.145 0.000 1.045 124 V CA 1.366 63.671 62.300 0.008 0.000 1.024 124 V CB -0.597 31.263 31.823 0.062 0.000 0.651 124 V HN 0.207 nan 8.190 nan 0.000 0.449 125 V N 1.420 121.249 119.914 -0.143 0.000 2.255 125 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 125 V C 2.614 178.586 176.094 -0.203 0.000 1.051 125 V CA 2.555 64.734 62.300 -0.202 0.000 1.018 125 V CB -0.976 30.761 31.823 -0.143 0.000 0.641 125 V HN 0.874 nan 8.190 nan 0.000 0.445 126 E N 1.364 121.480 120.200 -0.140 0.000 2.077 126 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 126 E C 2.148 178.708 176.600 -0.067 0.000 0.989 126 E CA 1.568 57.910 56.400 -0.098 0.000 0.800 126 E CB -0.457 29.199 29.700 -0.074 0.000 0.746 126 E HN 0.508 nan 8.360 nan 0.000 0.452 127 A N 1.690 124.443 122.820 -0.113 0.000 1.898 127 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 127 A C 2.543 179.942 177.584 -0.308 0.000 1.181 127 A CA 1.556 53.534 52.037 -0.100 0.000 0.620 127 A CB -1.255 17.758 19.000 0.022 0.000 0.819 127 A HN 0.435 nan 8.150 nan 0.000 0.442 128 G N -1.319 106.988 108.800 -0.821 0.000 2.418 128 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 128 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 128 G C 1.578 176.209 174.900 -0.448 0.000 1.158 128 G CA 1.201 45.539 45.100 -1.270 0.000 0.771 128 G HN 0.753 nan 8.290 nan 0.000 0.545 129 H N 1.171 120.023 119.070 -0.362 0.000 2.353 129 H HA -0.110 4.446 4.556 -0.000 0.000 0.298 129 H C 2.707 177.939 175.328 -0.160 0.000 1.103 129 H CA 1.604 57.525 56.048 -0.211 0.000 1.293 129 H CB -0.074 29.591 29.762 -0.161 0.000 1.372 129 H HN 0.324 nan 8.280 nan 0.000 0.501 130 A N 0.843 123.572 122.820 -0.152 0.000 1.930 130 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 130 A C 1.879 179.367 177.584 -0.161 0.000 1.175 130 A CA 0.800 52.745 52.037 -0.153 0.000 0.627 130 A CB -0.437 18.535 19.000 -0.047 0.000 0.815 130 A HN 0.401 nan 8.150 nan 0.000 0.443 134 L N 1.986 123.129 121.223 -0.133 0.000 2.012 134 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 134 L C 2.234 179.059 176.870 -0.074 0.000 1.073 134 L CA 2.956 57.746 54.840 -0.084 0.000 0.748 134 L CB -0.958 41.055 42.059 -0.076 0.000 0.891 134 L HN 0.281 nan 8.230 nan 0.000 0.431 135 T N -3.092 111.399 114.554 -0.104 0.000 2.777 135 T HA -0.112 4.237 4.350 -0.000 0.000 0.266 135 T C 1.983 176.635 174.700 -0.080 0.000 1.040 135 T CA 1.330 63.366 62.100 -0.107 0.000 1.141 135 T CB -1.008 67.775 68.868 -0.142 0.000 0.868 135 T HN 0.189 nan 8.240 nan 0.000 0.444 136 V N 2.121 121.989 119.914 -0.076 0.000 2.332 136 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 136 V C 2.970 179.062 176.094 -0.003 0.000 1.055 136 V CA 2.209 64.486 62.300 -0.038 0.000 1.038 136 V CB -0.861 30.931 31.823 -0.053 0.000 0.651 136 V HN 0.527 nan 8.190 nan 0.000 0.450 137 R N -0.002 120.491 120.500 -0.011 0.000 2.075 137 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 137 R C 2.263 178.598 176.300 0.059 0.000 1.126 137 R CA 1.544 57.655 56.100 0.018 0.000 0.963 137 R CB -0.177 30.126 30.300 0.005 0.000 0.858 137 R HN 0.360 nan 8.270 nan 0.000 0.435 138 I N 0.895 121.502 120.570 0.061 0.000 2.208 138 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 138 I C 2.356 178.634 176.117 0.269 0.000 1.097 138 I CA 1.102 62.487 61.300 0.142 0.000 1.363 138 I CB -0.810 37.253 38.000 0.105 0.000 1.051 138 I HN 0.111 nan 8.210 nan 0.000 0.413 139 V N 0.723 120.749 119.914 0.188 0.000 2.307 139 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 139 V C 2.566 178.791 176.094 0.218 0.000 1.045 139 V CA 2.239 64.708 62.300 0.283 0.000 1.024 139 V CB -1.016 30.890 31.823 0.139 0.000 0.651 139 V HN 0.426 nan 8.190 nan 0.000 0.449 140 T N -0.354 114.277 114.554 0.128 0.000 2.746 140 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 140 T C 1.802 176.560 174.700 0.097 0.000 1.039 140 T CA 1.745 63.899 62.100 0.091 0.000 1.142 140 T CB -0.263 68.639 68.868 0.057 0.000 0.866 140 T HN 0.582 nan 8.240 nan 0.000 0.444 141 E N 0.898 121.165 120.200 0.112 0.000 2.153 141 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 141 E C 2.513 179.186 176.600 0.121 0.000 0.988 141 E CA 0.861 57.324 56.400 0.105 0.000 0.811 141 E CB -0.198 29.564 29.700 0.103 0.000 0.746 141 E HN 0.486 nan 8.360 nan 0.000 0.466 142 A N 1.163 124.090 122.820 0.178 0.000 1.902 142 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 142 A C 2.041 179.678 177.584 0.089 0.000 1.181 142 A CA 1.402 53.535 52.037 0.159 0.000 0.623 142 A CB -0.393 18.748 19.000 0.236 0.000 0.818 142 A HN 0.176 nan 8.150 nan 0.000 0.443 143 Q N -0.677 119.174 119.800 0.085 0.000 2.079 143 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 143 Q C 2.380 178.399 176.000 0.031 0.000 0.974 143 Q CA 1.294 57.120 55.803 0.037 0.000 0.840 143 Q CB -0.380 28.381 28.738 0.038 0.000 0.898 143 Q HN 0.676 nan 8.270 nan 0.000 0.430 144 A N 1.013 123.860 122.820 0.045 0.000 1.972 144 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 144 A C 2.170 179.775 177.584 0.035 0.000 1.169 144 A CA 1.453 53.512 52.037 0.037 0.000 0.635 144 A CB -0.524 18.500 19.000 0.041 0.000 0.810 144 A HN 0.372 nan 8.150 nan 0.000 0.446 145 A N -1.762 121.086 122.820 0.046 0.000 2.206 145 A HA 0.393 4.713 4.320 -0.000 0.000 0.211 145 A C 1.854 179.457 177.584 0.033 0.000 1.158 145 A CA 1.224 53.288 52.037 0.045 0.000 0.761 145 A CB -0.948 18.092 19.000 0.067 0.000 0.801 145 A HN 1.862 nan 8.150 nan 0.000 0.473 146 G N -0.533 108.279 108.800 0.020 0.000 2.153 146 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.252 146 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.252 146 G C 0.463 175.356 174.900 -0.011 0.000 0.994 146 G CA 0.711 45.810 45.100 -0.000 0.000 0.698 146 G HN 0.424 nan 8.290 nan 0.000 0.521 147 D N -0.154 120.251 120.400 0.007 0.000 2.162 147 D HA 0.131 4.770 4.640 -0.000 0.000 0.203 147 D C 1.783 177.968 176.300 -0.192 0.000 0.967 147 D CA 1.392 55.403 54.000 0.018 0.000 0.840 147 D CB 0.182 41.097 40.800 0.191 0.000 0.972 147 D HN 0.856 nan 8.370 nan 0.000 0.482 148 I N -2.754 117.684 120.570 -0.219 0.000 2.846 148 I HA 0.649 4.818 4.170 -0.000 0.000 0.307 148 I C 0.649 176.660 176.117 -0.176 0.000 1.053 148 I CA -1.274 59.829 61.300 -0.328 0.000 1.050 148 I CB 2.021 39.792 38.000 -0.382 0.000 1.239 148 I HN -0.169 nan 8.210 nan 0.000 0.439 149 G N 2.299 110.991 108.800 -0.179 0.000 2.651 149 G HA2 0.466 4.425 3.960 -0.000 0.000 0.260 149 G HA3 0.466 4.425 3.960 -0.000 0.000 0.260 149 G C -2.403 172.454 174.900 -0.071 0.000 1.216 149 G CA -0.983 44.051 45.100 -0.111 0.000 0.913 149 G HN 0.634 nan 8.290 nan 0.000 0.535 150 P HA 0.464 nan 4.420 nan 0.000 0.273 150 P C 0.296 177.582 177.300 -0.023 0.000 1.250 150 P CA 0.600 63.684 63.100 -0.027 0.000 0.793 150 P CB 1.020 32.707 31.700 -0.022 0.000 1.011 151 G N -0.208 108.587 108.800 -0.008 0.000 2.347 151 G HA2 0.022 3.982 3.960 -0.000 0.000 0.477 151 G HA3 0.022 3.982 3.960 -0.000 0.000 0.477 151 G C -1.592 173.314 174.900 0.011 0.000 1.349 151 G CA -0.714 44.385 45.100 -0.002 0.000 1.000 151 G HN 0.616 nan 8.290 nan 0.000 0.605 152 D N 0.774 121.183 120.400 0.015 0.000 2.342 152 D HA 0.493 5.133 4.640 -0.000 0.000 0.260 152 D C 1.578 177.897 176.300 0.032 0.000 1.278 152 D CA 0.754 54.767 54.000 0.021 0.000 0.910 152 D CB 1.043 41.854 40.800 0.019 0.000 1.079 152 D HN 0.905 nan 8.370 nan 0.000 0.496 153 A N 3.367 126.208 122.820 0.035 0.000 1.986 153 A HA -0.187 4.132 4.320 -0.000 0.000 0.220 153 A C 2.285 179.893 177.584 0.040 0.000 1.171 153 A CA 1.583 53.648 52.037 0.047 0.000 0.640 153 A CB -0.228 18.799 19.000 0.046 0.000 0.811 153 A HN 0.571 nan 8.150 nan 0.000 0.451 154 S N -0.772 114.945 115.700 0.027 0.000 2.383 154 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 154 S C 2.149 176.769 174.600 0.033 0.000 1.026 154 S CA 0.984 59.195 58.200 0.019 0.000 0.981 154 S CB -0.239 62.969 63.200 0.014 0.000 0.818 154 S HN 0.529 nan 8.310 nan 0.000 0.472 155 R N 0.972 121.497 120.500 0.041 0.000 2.073 155 R HA 0.149 4.489 4.340 -0.000 0.000 0.229 155 R C 2.176 178.527 176.300 0.085 0.000 1.120 155 R CA 0.783 56.914 56.100 0.051 0.000 0.967 155 R CB -0.968 29.356 30.300 0.040 0.000 0.862 155 R HN 0.440 nan 8.270 nan 0.000 0.436 156 I N 0.865 121.497 120.570 0.102 0.000 2.127 156 I HA -0.290 3.880 4.170 -0.000 0.000 0.241 156 I C 2.542 178.795 176.117 0.227 0.000 1.075 156 I CA 1.609 63.021 61.300 0.186 0.000 1.334 156 I CB -0.512 37.578 38.000 0.150 0.000 1.040 156 I HN 0.090 nan 8.210 nan 0.000 0.405 157 A N 0.482 123.372 122.820 0.117 0.000 1.940 157 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 157 A C 2.252 179.871 177.584 0.059 0.000 1.176 157 A CA 1.586 53.655 52.037 0.054 0.000 0.631 157 A CB -0.792 18.203 19.000 -0.009 0.000 0.814 157 A HN 0.397 nan 8.150 nan 0.000 0.446 158 L N -0.121 121.145 121.223 0.071 0.000 2.046 158 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 158 L C 2.384 179.286 176.870 0.053 0.000 1.077 158 L CA 1.796 56.691 54.840 0.092 0.000 0.747 158 L CB -0.488 41.611 42.059 0.066 0.000 0.896 158 L HN 0.156 nan 8.230 nan 0.000 0.432 159 V N -0.035 119.909 119.914 0.050 0.000 2.343 159 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 159 V C 2.778 178.763 176.094 -0.182 0.000 1.051 159 V CA 1.575 63.875 62.300 -0.000 0.000 1.036 159 V CB -1.345 30.566 31.823 0.146 0.000 0.654 159 V HN 0.603 nan 8.190 nan 0.000 0.451 160 A N -0.256 122.415 122.820 -0.248 0.000 1.877 160 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 160 A C 2.123 179.643 177.584 -0.106 0.000 1.186 160 A CA 2.003 53.760 52.037 -0.467 0.000 0.620 160 A CB -0.715 18.067 19.000 -0.364 0.000 0.822 160 A HN 0.513 nan 8.150 nan 0.000 0.443 161 F N 1.281 121.114 119.950 -0.196 0.000 2.102 161 F HA -0.082 4.446 4.527 0.000 0.000 0.298 161 F C 2.486 178.182 175.800 -0.174 0.000 1.105 161 F CA 0.962 58.832 58.000 -0.217 0.000 1.239 161 F CB -0.845 38.023 39.000 -0.220 0.000 0.991 161 F HN 0.251 nan 8.300 nan 0.000 0.474 162 A N -0.322 122.293 122.820 -0.341 0.000 1.883 162 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 162 A C 2.243 179.634 177.584 -0.321 0.000 1.186 162 A CA 2.472 54.278 52.037 -0.387 0.000 0.624 162 A CB -1.495 17.359 19.000 -0.243 0.000 0.822 162 A HN 0.455 nan 8.150 nan 0.000 0.444 163 T N -0.464 113.859 114.554 -0.385 0.000 2.652 163 T HA -0.125 4.224 4.350 -0.000 0.000 0.267 163 T C 1.494 175.841 174.700 -0.589 0.000 1.039 163 T CA 1.850 63.611 62.100 -0.566 0.000 1.153 163 T CB -0.436 67.894 68.868 -0.896 0.000 0.863 163 T HN 0.428 nan 8.240 nan 0.000 0.428 164 F N 0.093 119.978 119.950 -0.108 0.000 2.367 164 F HA 0.131 4.658 4.527 0.000 0.000 0.298 164 F C 2.334 178.233 175.800 0.165 0.000 1.094 164 F CA 0.438 58.454 58.000 0.028 0.000 1.409 164 F CB -0.660 38.369 39.000 0.047 0.000 1.064 164 F HN 0.232 nan 8.300 nan 0.000 0.528 165 H N -0.057 119.033 119.070 0.033 0.000 2.389 165 H HA 0.024 4.580 4.556 0.000 0.000 0.299 165 H C 2.439 177.781 175.328 0.023 0.000 1.081 165 H CA 1.372 57.485 56.048 0.109 0.000 1.345 165 H CB -0.571 29.001 29.762 -0.317 0.000 1.393 165 H HN 0.187 nan 8.280 nan 0.000 0.520 166 G N 0.603 109.329 108.800 -0.123 0.000 2.446 166 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 166 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 166 G C 1.774 176.609 174.900 -0.108 0.000 1.168 166 G CA 1.148 46.158 45.100 -0.149 0.000 0.771 166 G HN 0.457 nan 8.290 nan 0.000 0.551 167 I N 1.477 122.014 120.570 -0.056 0.000 2.179 167 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 167 I C 3.327 179.462 176.117 0.030 0.000 1.088 167 I CA 1.064 62.370 61.300 0.010 0.000 1.357 167 I CB -0.317 37.737 38.000 0.090 0.000 1.051 167 I HN 0.244 nan 8.210 nan 0.000 0.409 168 A N 0.338 123.202 122.820 0.074 0.000 1.940 168 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 168 A C 2.379 179.925 177.584 -0.063 0.000 1.176 168 A CA 2.551 54.611 52.037 0.038 0.000 0.631 168 A CB -1.113 17.959 19.000 0.120 0.000 0.814 168 A HN 0.421 nan 8.150 nan 0.000 0.446 169 T N 0.353 114.807 114.554 -0.166 0.000 2.777 169 T HA -0.047 4.302 4.350 -0.000 0.000 0.266 169 T C 1.800 176.452 174.700 -0.080 0.000 1.040 169 T CA 1.357 63.357 62.100 -0.166 0.000 1.141 169 T CB -0.327 68.392 68.868 -0.248 0.000 0.868 169 T HN 0.374 nan 8.240 nan 0.000 0.444 170 L N 0.652 121.836 121.223 -0.065 0.000 2.093 170 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 170 L C 3.046 179.901 176.870 -0.024 0.000 1.085 170 L CA 1.166 55.983 54.840 -0.039 0.000 0.755 170 L CB -0.700 41.339 42.059 -0.033 0.000 0.904 170 L HN 0.259 nan 8.230 nan 0.000 0.435 171 A N 0.123 122.933 122.820 -0.018 0.000 1.898 171 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 171 A C 2.502 180.075 177.584 -0.017 0.000 1.181 171 A CA 1.562 53.593 52.037 -0.010 0.000 0.620 171 A CB -0.608 18.394 19.000 0.002 0.000 0.819 171 A HN 0.381 nan 8.150 nan 0.000 0.442 172 A N -0.783 122.023 122.820 -0.024 0.000 2.015 172 A HA 0.193 4.513 4.320 -0.000 0.000 0.219 172 A C 2.078 179.650 177.584 -0.020 0.000 1.163 172 A CA 1.614 53.637 52.037 -0.024 0.000 0.646 172 A CB -0.857 18.129 19.000 -0.023 0.000 0.806 172 A HN 0.781 nan 8.150 nan 0.000 0.448 173 G N -1.401 107.387 108.800 -0.021 0.000 3.189 173 G HA2 0.454 4.414 3.960 -0.000 0.000 0.225 173 G HA3 0.454 4.414 3.960 -0.000 0.000 0.225 173 G C 0.913 175.804 174.900 -0.014 0.000 1.159 173 G CA 0.563 45.654 45.100 -0.016 0.000 0.763 173 G HN 1.468 nan 8.290 nan 0.000 0.549 177 D N 2.093 122.492 120.400 -0.001 0.000 2.697 177 D HA -0.175 4.465 4.640 -0.000 0.000 0.235 177 D C 1.307 177.608 176.300 0.002 0.000 1.167 177 D CA 1.733 55.732 54.000 -0.001 0.000 0.656 177 D CB -0.847 39.952 40.800 -0.001 0.000 1.025 177 D HN 0.756 nan 8.370 nan 0.000 0.419 178 G N -1.286 107.515 108.800 0.002 0.000 2.184 178 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.264 178 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.264 178 G C 0.536 175.440 174.900 0.007 0.000 0.975 178 G CA 0.686 45.788 45.100 0.003 0.000 0.642 178 G HN 1.501 nan 8.290 nan 0.000 0.536 179 A N 1.071 123.897 122.820 0.009 0.000 2.451 179 A HA 0.614 4.934 4.320 -0.000 0.000 0.266 179 A C -1.450 176.144 177.584 0.017 0.000 1.119 179 A CA -0.657 51.388 52.037 0.015 0.000 0.786 179 A CB 0.134 19.145 19.000 0.017 0.000 1.061 179 A HN 0.193 nan 8.150 nan 0.000 0.503 180 P HA 0.006 nan 4.420 nan 0.000 0.263 180 P C 1.198 178.517 177.300 0.030 0.000 1.195 180 P CA -0.104 63.008 63.100 0.021 0.000 0.762 180 P CB 0.847 32.559 31.700 0.020 0.000 0.799 181 V N 3.370 123.302 119.914 0.030 0.000 2.317 181 V HA -0.318 3.802 4.120 -0.000 0.000 0.251 181 V C 1.814 177.945 176.094 0.062 0.000 1.065 181 V CA 2.748 65.076 62.300 0.045 0.000 1.049 181 V CB -0.858 30.989 31.823 0.040 0.000 0.651 181 V HN 0.578 nan 8.190 nan 0.000 0.450 182 D N -0.606 119.824 120.400 0.050 0.000 2.149 182 D HA -0.204 4.436 4.640 -0.000 0.000 0.198 182 D C 2.110 178.449 176.300 0.064 0.000 0.990 182 D CA 1.892 55.925 54.000 0.054 0.000 0.839 182 D CB -0.176 40.646 40.800 0.036 0.000 0.948 182 D HN 0.716 nan 8.370 nan 0.000 0.460 183 E N -0.521 119.712 120.200 0.055 0.000 2.107 183 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 183 E C 2.323 178.969 176.600 0.075 0.000 0.982 183 E CA 0.649 57.084 56.400 0.058 0.000 0.809 183 E CB 0.217 29.943 29.700 0.044 0.000 0.756 183 E HN 0.224 nan 8.360 nan 0.000 0.459 184 V N 1.202 121.162 119.914 0.076 0.000 2.307 184 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 184 V C 2.433 178.613 176.094 0.144 0.000 1.045 184 V CA 1.234 63.586 62.300 0.086 0.000 1.024 184 V CB -0.487 31.375 31.823 0.064 0.000 0.651 184 V HN 0.102 nan 8.190 nan 0.000 0.449 185 V N 0.246 120.271 119.914 0.185 0.000 2.282 185 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 185 V C 2.600 178.874 176.094 0.299 0.000 1.057 185 V CA 2.824 65.312 62.300 0.314 0.000 1.032 185 V CB -1.214 30.741 31.823 0.220 0.000 0.645 185 V HN 0.620 nan 8.190 nan 0.000 0.447 186 T N 0.216 114.877 114.554 0.177 0.000 2.708 186 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 186 T C 2.069 176.873 174.700 0.173 0.000 1.037 186 T CA 1.644 63.834 62.100 0.150 0.000 1.146 186 T CB -0.486 68.438 68.868 0.094 0.000 0.865 186 T HN 0.586 nan 8.240 nan 0.000 0.435 187 A N 1.560 124.468 122.820 0.147 0.000 1.883 187 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 187 A C 2.664 180.350 177.584 0.171 0.000 1.186 187 A CA 1.956 54.074 52.037 0.135 0.000 0.624 187 A CB -1.191 17.866 19.000 0.095 0.000 0.822 187 A HN 0.512 nan 8.150 nan 0.000 0.444 188 A N -0.667 122.263 122.820 0.183 0.000 1.902 188 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 188 A C 2.456 180.260 177.584 0.367 0.000 1.181 188 A CA 2.144 54.281 52.037 0.165 0.000 0.623 188 A CB -0.859 18.120 19.000 -0.034 0.000 0.818 188 A HN 0.459 nan 8.150 nan 0.000 0.443 189 S N 0.079 116.089 115.700 0.516 0.000 2.356 189 S HA -0.142 4.328 4.470 -0.000 0.000 0.223 189 S C 1.665 176.554 174.600 0.482 0.000 1.032 189 S CA 1.363 59.907 58.200 0.573 0.000 1.005 189 S CB -0.435 62.979 63.200 0.357 0.000 0.867 189 S HN 0.606 nan 8.310 nan 0.000 0.449 190 D N 1.178 121.776 120.400 0.330 0.000 2.104 190 D HA -0.071 4.569 4.640 -0.000 0.000 0.194 190 D C 2.104 178.594 176.300 0.316 0.000 0.994 190 D CA 1.379 55.554 54.000 0.292 0.000 0.830 190 D CB -0.772 40.144 40.800 0.192 0.000 0.959 190 D HN 0.328 nan 8.370 nan 0.000 0.452 191 T N 0.539 115.256 114.554 0.273 0.000 2.737 191 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 191 T C 1.713 176.575 174.700 0.271 0.000 1.038 191 T CA 0.572 62.804 62.100 0.221 0.000 1.144 191 T CB -0.487 68.480 68.868 0.165 0.000 0.866 191 T HN 0.069 nan 8.240 nan 0.000 0.434 192 F N 1.115 121.184 119.950 0.198 0.000 2.065 192 F HA -0.131 4.395 4.527 -0.000 0.000 0.298 192 F C 2.254 178.212 175.800 0.263 0.000 1.112 192 F CA 1.210 59.343 58.000 0.221 0.000 1.212 192 F CB -0.480 38.701 39.000 0.302 0.000 0.975 192 F HN 0.292 nan 8.300 nan 0.000 0.476 193 W N 1.689 123.107 121.300 0.197 0.000 2.335 193 W HA -0.244 4.416 4.660 -0.000 0.000 0.311 193 W C 2.393 178.889 176.519 -0.038 0.000 1.213 193 W CA 2.101 59.471 57.345 0.041 0.000 1.274 193 W CB -0.586 28.928 29.460 0.090 0.000 1.148 193 W HN 0.032 nan 8.180 nan 0.000 0.498 194 R N -0.319 120.222 120.500 0.069 0.000 2.096 194 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 194 R C 2.527 178.736 176.300 -0.151 0.000 1.127 194 R CA 1.569 57.643 56.100 -0.043 0.000 0.968 194 R CB -1.135 29.211 30.300 0.077 0.000 0.861 194 R HN 0.247 nan 8.270 nan 0.000 0.440 195 G N 0.380 109.107 108.800 -0.122 0.000 2.484 195 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 195 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 195 G C 1.322 176.073 174.900 -0.247 0.000 1.130 195 G CA 0.242 45.259 45.100 -0.138 0.000 0.784 195 G HN 0.150 nan 8.290 nan 0.000 0.543 196 L N 0.211 121.186 121.223 -0.413 0.000 2.408 196 L HA 0.359 4.699 4.340 -0.000 0.000 0.215 196 L C 1.862 178.428 176.870 -0.507 0.000 1.081 196 L CA -0.103 54.460 54.840 -0.461 0.000 0.840 196 L CB -0.195 41.521 42.059 -0.572 0.000 1.002 196 L HN 0.146 nan 8.230 nan 0.000 0.468 197 A N 0.700 123.122 122.820 -0.663 0.000 2.520 197 A HA 0.155 4.474 4.320 -0.000 0.000 0.235 197 A C 0.029 177.407 177.584 -0.343 0.000 1.065 197 A CA 0.365 51.997 52.037 -0.676 0.000 0.764 197 A CB 0.304 18.900 19.000 -0.672 0.000 1.002 197 A HN 0.356 nan 8.150 nan 0.000 0.502 198 Q N 0.000 119.640 119.800 -0.267 0.000 2.315 198 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 198 Q CA 0.000 55.714 55.803 -0.148 0.000 1.022 198 Q CB 0.000 28.663 28.738 -0.125 0.000 1.108 198 Q HN 0.000 nan 8.270 nan 0.000 0.481