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 3hkm_1_A DATA FIRST_RESID 5 DATA SEQUENCE RADGRNPNQL RPFSCTRNPL DRAHGSARWA QGDTIVLAAV YGPKPGTRKG DATA SEQUENCE ENPEKASIEV VWKPMTGQIG KQEKEYEMTL KRTLQSICLL TVHPNTTTSV DATA SEQUENCE ILQVVGNDGS LLPCAINACC AALVFAGIPL KHLAVAIGCG VLEDGEVILD DATA SEQUENCE TNKAEEQQLK SFAHLVFPNX XXXXXXXXXX XXXXXXXXXL ITSITHGVMS DATA SEQUENCE EEDYFSCIER GLAASSRISD FMRTTLQ 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.303 176.300 0.006 0.000 0.893 5 R CA 0.000 56.105 56.100 0.008 0.000 0.921 5 R CB 0.000 30.305 30.300 0.009 0.000 0.687 6 A N 1.133 123.957 122.820 0.007 0.000 1.903 6 A HA -0.260 4.064 4.320 0.007 0.000 0.219 6 A C 1.373 178.958 177.584 0.002 0.000 1.191 6 A CA 2.310 54.350 52.037 0.005 0.000 0.638 6 A CB -0.654 18.350 19.000 0.007 0.000 0.823 6 A HN 0.876 nan 8.150 nan 0.000 0.451 7 D N -2.200 118.201 120.400 0.001 0.000 2.371 7 D HA 0.177 4.821 4.640 0.007 0.000 0.221 7 D C 1.197 177.494 176.300 -0.005 0.000 0.986 7 D CA 1.165 55.163 54.000 -0.002 0.000 0.899 7 D CB -0.350 40.448 40.800 -0.002 0.000 0.902 7 D HN 0.955 nan 8.370 nan 0.000 0.530 8 G N 0.826 109.624 108.800 -0.003 0.000 2.159 8 G HA2 -0.252 3.712 3.960 0.007 0.000 0.227 8 G HA3 -0.252 3.712 3.960 0.007 0.000 0.227 8 G C 0.241 175.138 174.900 -0.006 0.000 0.986 8 G CA -0.289 44.807 45.100 -0.006 0.000 0.651 8 G HN 0.362 nan 8.290 nan 0.000 0.523 9 R N 0.479 120.977 120.500 -0.004 0.000 2.528 9 R HA 0.478 4.823 4.340 0.007 0.000 0.271 9 R C 0.488 176.788 176.300 0.000 0.000 1.056 9 R CA 0.014 56.113 56.100 -0.003 0.000 1.117 9 R CB 0.425 30.726 30.300 0.000 0.000 1.085 9 R HN 0.529 nan 8.270 nan 0.000 0.530 10 N N 1.123 119.823 118.700 -0.000 0.000 2.495 10 N HA 0.220 4.964 4.740 0.007 0.000 0.280 10 N C -2.311 173.202 175.510 0.005 0.000 1.168 10 N CA -1.641 51.410 53.050 0.002 0.000 0.978 10 N CB 0.582 39.069 38.487 -0.001 0.000 1.191 10 N HN 0.061 nan 8.380 nan 0.000 0.497 11 P HA -0.237 nan 4.420 nan 0.000 0.219 11 P C 0.141 177.445 177.300 0.007 0.000 1.158 11 P CA 1.915 65.020 63.100 0.009 0.000 0.895 11 P CB -0.146 31.558 31.700 0.007 0.000 0.792 12 N N -1.688 117.013 118.700 0.001 0.000 2.314 12 N HA -0.035 4.709 4.740 0.007 0.000 0.200 12 N C 0.387 175.900 175.510 0.005 0.000 1.135 12 N CA -0.014 53.035 53.050 -0.002 0.000 0.835 12 N CB -0.603 37.876 38.487 -0.014 0.000 0.989 12 N HN 0.162 nan 8.380 nan 0.000 0.478 13 Q N 0.884 120.690 119.800 0.010 0.000 2.294 13 Q HA 0.286 4.630 4.340 0.007 0.000 0.257 13 Q C -0.754 175.264 176.000 0.031 0.000 0.955 13 Q CA -0.564 55.248 55.803 0.015 0.000 0.936 13 Q CB 0.717 29.459 28.738 0.006 0.000 1.188 13 Q HN 0.354 nan 8.270 nan 0.000 0.420 14 L N 4.758 126.014 121.223 0.055 0.000 2.349 14 L HA 0.351 4.695 4.340 0.007 0.000 0.275 14 L C 0.741 177.662 176.870 0.085 0.000 1.115 14 L CA -0.605 54.292 54.840 0.095 0.000 0.820 14 L CB 0.490 42.652 42.059 0.172 0.000 1.135 14 L HN 0.650 nan 8.230 nan 0.000 0.445 15 R N 2.823 123.370 120.500 0.080 0.000 2.738 15 R HA 0.281 4.625 4.340 0.007 0.000 0.268 15 R C -2.615 173.702 176.300 0.028 0.000 1.062 15 R CA -1.507 54.615 56.100 0.037 0.000 1.158 15 R CB -0.389 29.928 30.300 0.029 0.000 1.046 15 R HN 0.241 nan 8.270 nan 0.000 0.493 16 P HA 0.041 nan 4.420 nan 0.000 0.267 16 P C -1.015 176.132 177.300 -0.256 0.000 1.209 16 P CA 0.121 63.065 63.100 -0.260 0.000 0.763 16 P CB 0.080 31.640 31.700 -0.233 0.000 0.816 17 F N 0.477 120.194 119.950 -0.388 0.000 2.450 17 F HA 0.846 5.389 4.527 0.026 0.000 0.328 17 F C 0.319 175.674 175.800 -0.741 0.000 1.068 17 F CA -1.093 56.553 58.000 -0.591 0.000 1.007 17 F CB 1.026 39.603 39.000 -0.705 0.000 1.251 17 F HN 0.330 nan 8.300 nan 0.000 0.492 18 S N -0.008 115.350 115.700 -0.570 0.000 2.588 18 S HA 0.694 5.169 4.470 0.007 0.000 0.269 18 S C -1.675 172.760 174.600 -0.276 0.000 1.157 18 S CA -0.915 57.083 58.200 -0.337 0.000 0.824 18 S CB 1.347 64.414 63.200 -0.221 0.000 1.126 18 S HN 1.436 nan 8.310 nan 0.000 0.464 19 C N 1.940 121.231 119.300 -0.015 0.000 2.947 19 C HA 0.718 5.182 4.460 0.007 0.000 0.401 19 C C -0.231 174.758 174.990 -0.002 0.000 1.019 19 C CA 0.284 59.308 59.018 0.010 0.000 1.230 19 C CB 0.410 28.225 27.740 0.124 0.000 1.644 19 C HN 1.216 nan 8.230 nan 0.000 0.523 20 T N 4.162 118.703 114.554 -0.022 0.000 2.749 20 T HA 0.423 4.777 4.350 0.007 0.000 0.295 20 T C 0.223 174.855 174.700 -0.114 0.000 0.936 20 T CA -0.137 61.926 62.100 -0.060 0.000 1.060 20 T CB 0.139 68.975 68.868 -0.053 0.000 0.904 20 T HN 0.861 nan 8.240 nan 0.000 0.500 21 R N 5.343 125.732 120.500 -0.184 0.000 2.502 21 R HA 0.026 4.370 4.340 0.007 0.000 0.292 21 R C 0.767 176.800 176.300 -0.445 0.000 0.998 21 R CA 0.389 56.258 56.100 -0.385 0.000 1.056 21 R CB -0.214 29.862 30.300 -0.374 0.000 0.939 21 R HN 0.923 nan 8.270 nan 0.000 0.411 22 N N 4.779 123.086 118.700 -0.655 0.000 2.843 22 N HA -0.182 4.562 4.740 0.007 0.000 0.303 22 N C -2.055 173.365 175.510 -0.151 0.000 1.092 22 N CA 0.642 53.463 53.050 -0.382 0.000 0.802 22 N CB -0.428 37.864 38.487 -0.325 0.000 0.984 22 N HN 0.527 nan 8.380 nan 0.000 0.595 23 P HA -0.019 nan 4.420 nan 0.000 0.218 23 P C 0.615 177.905 177.300 -0.017 0.000 1.149 23 P CA 0.876 63.947 63.100 -0.049 0.000 0.817 23 P CB 0.269 31.948 31.700 -0.036 0.000 0.785 24 L N 0.474 121.694 121.223 -0.005 0.000 2.290 24 L HA 0.143 4.487 4.340 0.007 0.000 0.284 24 L C 1.171 178.062 176.870 0.036 0.000 1.078 24 L CA -0.316 54.537 54.840 0.021 0.000 0.815 24 L CB 0.659 42.736 42.059 0.030 0.000 1.162 24 L HN -0.187 nan 8.230 nan 0.000 0.435 25 D N 1.297 121.718 120.400 0.035 0.000 2.194 25 D HA -0.106 4.538 4.640 0.007 0.000 0.204 25 D C 1.971 178.288 176.300 0.028 0.000 0.964 25 D CA 0.993 55.011 54.000 0.030 0.000 0.846 25 D CB 0.211 41.024 40.800 0.021 0.000 0.962 25 D HN 0.339 nan 8.370 nan 0.000 0.490 26 R N 0.701 121.237 120.500 0.062 0.000 2.200 26 R HA 0.224 4.568 4.340 0.007 0.000 0.208 26 R C 0.266 176.657 176.300 0.152 0.000 1.033 26 R CA 0.186 56.343 56.100 0.095 0.000 1.000 26 R CB -0.114 30.268 30.300 0.136 0.000 0.906 26 R HN 0.021 nan 8.270 nan 0.000 0.462 27 A N -0.681 122.197 122.820 0.097 0.000 2.371 27 A HA 0.204 4.528 4.320 0.007 0.000 0.257 27 A C 0.038 177.572 177.584 -0.083 0.000 1.089 27 A CA -0.288 51.694 52.037 -0.092 0.000 0.794 27 A CB 0.245 19.093 19.000 -0.253 0.000 1.029 27 A HN 0.482 nan 8.150 nan 0.000 0.488 28 H N 0.989 119.984 119.070 -0.126 0.000 2.395 28 H HA 0.224 4.784 4.556 0.006 0.000 0.299 28 H C 1.218 176.491 175.328 -0.092 0.000 1.070 28 H CA 1.768 57.760 56.048 -0.094 0.000 1.356 28 H CB 0.287 29.989 29.762 -0.100 0.000 1.401 28 H HN 0.757 nan 8.280 nan 0.000 0.524 29 G N -0.874 107.981 108.800 0.090 0.000 2.731 29 G HA2 0.507 4.472 3.960 0.007 0.000 0.298 29 G HA3 0.507 4.472 3.960 0.007 0.000 0.298 29 G C -1.147 173.867 174.900 0.190 0.000 1.424 29 G CA -0.259 45.063 45.100 0.370 0.000 1.029 29 G HN 0.310 nan 8.290 nan 0.000 0.518 30 S N -0.402 115.415 115.700 0.195 0.000 2.618 30 S HA 0.922 5.397 4.470 0.007 0.000 0.277 30 S C -0.673 173.883 174.600 -0.073 0.000 1.138 30 S CA -0.426 57.773 58.200 -0.002 0.000 0.844 30 S CB 2.193 65.371 63.200 -0.037 0.000 1.127 30 S HN 2.219 nan 8.310 nan 0.000 0.474 31 A N 1.331 124.137 122.820 -0.024 0.000 2.456 31 A HA 0.719 5.044 4.320 0.007 0.000 0.288 31 A C -0.587 177.039 177.584 0.071 0.000 1.042 31 A CA -0.733 51.318 52.037 0.024 0.000 0.738 31 A CB 1.177 20.245 19.000 0.113 0.000 1.266 31 A HN 0.956 nan 8.150 nan 0.000 0.407 32 R N 3.755 124.291 120.500 0.060 0.000 2.235 32 R HA 0.266 4.611 4.340 0.007 0.000 0.338 32 R C -0.995 175.398 176.300 0.156 0.000 1.087 32 R CA -0.282 55.865 56.100 0.079 0.000 0.948 32 R CB 0.484 30.798 30.300 0.024 0.000 1.099 32 R HN 0.752 nan 8.270 nan 0.000 0.483 33 W N 4.818 126.120 121.300 0.004 0.000 2.433 33 W HA 0.592 5.260 4.660 0.014 0.000 0.315 33 W C -1.677 174.861 176.519 0.031 0.000 1.087 33 W CA -0.697 56.674 57.345 0.043 0.000 1.205 33 W CB 1.697 31.181 29.460 0.040 0.000 1.288 33 W HN 0.664 nan 8.180 nan 0.000 0.504 34 A N 5.462 128.163 122.820 -0.198 0.000 2.356 34 A HA 0.599 4.923 4.320 0.007 0.000 0.310 34 A C -1.241 176.261 177.584 -0.138 0.000 1.075 34 A CA -0.611 51.373 52.037 -0.088 0.000 0.746 34 A CB 1.569 20.519 19.000 -0.084 0.000 1.221 34 A HN 0.640 nan 8.150 nan 0.000 0.443 35 Q N 1.782 121.601 119.800 0.033 0.000 2.320 35 Q HA 0.527 4.871 4.340 0.007 0.000 0.268 35 Q C 0.722 176.742 176.000 0.033 0.000 1.023 35 Q CA -0.094 55.744 55.803 0.058 0.000 0.744 35 Q CB 1.959 30.791 28.738 0.157 0.000 1.246 35 Q HN 1.753 nan 8.270 nan 0.000 0.462 36 G N 3.056 111.854 108.800 -0.004 0.000 2.596 36 G HA2 -0.363 3.602 3.960 0.007 0.000 0.295 36 G HA3 -0.363 3.602 3.960 0.007 0.000 0.295 36 G C 0.139 175.035 174.900 -0.006 0.000 1.240 36 G CA 0.533 45.627 45.100 -0.009 0.000 0.985 36 G HN 0.683 nan 8.290 nan 0.000 0.555 37 D N 0.868 121.271 120.400 0.004 0.000 2.349 37 D HA 0.217 4.861 4.640 0.007 0.000 0.215 37 D C 1.269 177.583 176.300 0.024 0.000 1.016 37 D CA 0.994 54.999 54.000 0.008 0.000 0.870 37 D CB -0.031 40.775 40.800 0.008 0.000 0.917 37 D HN 0.334 nan 8.370 nan 0.000 0.524 38 T N 1.722 116.298 114.554 0.036 0.000 2.743 38 T HA 0.328 4.682 4.350 0.007 0.000 0.290 38 T C 0.316 175.059 174.700 0.072 0.000 0.908 38 T CA -0.110 62.025 62.100 0.057 0.000 1.092 38 T CB 0.289 69.196 68.868 0.065 0.000 0.882 38 T HN 0.089 nan 8.240 nan 0.000 0.531 39 I N 3.123 123.730 120.570 0.062 0.000 2.647 39 I HA 0.809 4.983 4.170 0.007 0.000 0.295 39 I C -1.409 174.740 176.117 0.053 0.000 1.078 39 I CA -0.844 60.496 61.300 0.067 0.000 1.048 39 I CB 1.644 39.664 38.000 0.034 0.000 1.239 39 I HN 0.291 nan 8.210 nan 0.000 0.421 40 V N 6.860 126.820 119.914 0.077 0.000 2.925 40 V HA 0.509 4.634 4.120 0.007 0.000 0.311 40 V C -1.183 174.927 176.094 0.026 0.000 1.104 40 V CA -0.687 61.622 62.300 0.016 0.000 0.954 40 V CB 2.280 34.106 31.823 0.005 0.000 1.022 40 V HN 0.657 nan 8.190 nan 0.000 0.427 41 L N 4.226 125.428 121.223 -0.035 0.000 2.325 41 L HA 0.925 5.269 4.340 0.007 0.000 0.281 41 L C -0.069 176.771 176.870 -0.050 0.000 1.004 41 L CA -0.130 54.697 54.840 -0.021 0.000 0.823 41 L CB 1.261 43.306 42.059 -0.023 0.000 1.236 41 L HN 0.751 nan 8.230 nan 0.000 0.415 42 A N 4.685 127.488 122.820 -0.027 0.000 2.287 42 A HA 0.908 5.232 4.320 0.007 0.000 0.317 42 A C -0.569 176.986 177.584 -0.048 0.000 1.220 42 A CA -0.047 51.963 52.037 -0.045 0.000 0.835 42 A CB 0.889 19.863 19.000 -0.043 0.000 1.180 42 A HN 1.075 nan 8.150 nan 0.000 0.500 43 A N 2.524 125.306 122.820 -0.063 0.000 2.330 43 A HA 0.702 5.027 4.320 0.007 0.000 0.313 43 A C -0.749 176.668 177.584 -0.279 0.000 1.124 43 A CA -0.436 51.502 52.037 -0.166 0.000 0.774 43 A CB 1.087 20.033 19.000 -0.090 0.000 1.198 43 A HN 1.087 nan 8.150 nan 0.000 0.465 44 V N 2.011 121.674 119.914 -0.418 0.000 2.680 44 V HA 0.366 4.490 4.120 0.007 0.000 0.309 44 V C -1.200 174.594 176.094 -0.499 0.000 1.052 44 V CA -0.377 61.735 62.300 -0.313 0.000 0.908 44 V CB 1.588 33.346 31.823 -0.109 0.000 1.001 44 V HN 0.800 nan 8.190 nan 0.000 0.431 45 Y N 2.643 122.975 120.300 0.053 0.000 2.723 45 Y HA 0.578 5.133 4.550 0.009 0.000 0.374 45 Y C 1.279 177.014 175.900 -0.275 0.000 1.062 45 Y CA 0.030 58.187 58.100 0.096 0.000 1.321 45 Y CB 0.694 39.213 38.460 0.098 0.000 1.405 45 Y HN 0.981 nan 8.280 nan 0.000 0.583 46 G N 2.246 110.730 108.800 -0.527 0.000 2.894 46 G HA2 -0.257 3.707 3.960 0.007 0.000 0.562 46 G HA3 -0.257 3.707 3.960 0.007 0.000 0.562 46 G C -2.918 171.713 174.900 -0.449 0.000 1.424 46 G CA -1.165 43.432 45.100 -0.838 0.000 0.958 46 G HN 0.285 nan 8.290 nan 0.000 0.555 47 P HA 0.352 nan 4.420 nan 0.000 0.287 47 P C -0.526 176.644 177.300 -0.215 0.000 1.294 47 P CA -0.170 62.769 63.100 -0.267 0.000 0.776 47 P CB 1.258 32.739 31.700 -0.366 0.000 0.889 48 K N 5.462 125.788 120.400 -0.124 0.000 2.240 48 K HA 0.420 4.744 4.320 0.007 0.000 0.271 48 K C -2.527 174.049 176.600 -0.040 0.000 1.018 48 K CA -2.546 53.700 56.287 -0.070 0.000 0.874 48 K CB 0.559 33.040 32.500 -0.032 0.000 1.098 48 K HN 0.214 nan 8.250 nan 0.000 0.458 49 P HA 0.022 nan 4.420 nan 0.000 0.264 49 P C -0.464 176.833 177.300 -0.005 0.000 1.183 49 P CA 0.726 63.819 63.100 -0.011 0.000 0.763 49 P CB 0.601 32.297 31.700 -0.005 0.000 0.807 50 G N 1.444 110.244 108.800 0.000 0.000 2.617 50 G HA2 0.154 4.118 3.960 0.007 0.000 0.686 50 G HA3 0.154 4.118 3.960 0.007 0.000 0.686 50 G C -1.267 173.634 174.900 0.003 0.000 1.214 50 G CA -0.853 44.248 45.100 0.002 0.000 0.796 50 G HN 0.550 nan 8.290 nan 0.000 0.654 51 T N 2.253 116.809 114.554 0.004 0.000 2.928 51 T HA 0.599 4.953 4.350 0.007 0.000 0.296 51 T C 0.238 174.941 174.700 0.005 0.000 1.000 51 T CA -1.022 61.081 62.100 0.006 0.000 0.989 51 T CB 1.600 70.473 68.868 0.007 0.000 1.005 51 T HN 0.782 nan 8.240 nan 0.000 0.442 52 R N 1.978 122.481 120.500 0.006 0.000 2.503 52 R HA -0.066 4.278 4.340 0.007 0.000 0.271 52 R C 1.191 177.494 176.300 0.006 0.000 0.960 52 R CA 0.031 56.135 56.100 0.006 0.000 1.104 52 R CB 0.168 30.473 30.300 0.008 0.000 0.879 52 R HN 0.590 nan 8.270 nan 0.000 0.420 53 K N 1.662 122.065 120.400 0.005 0.000 2.280 53 K HA -0.065 4.259 4.320 0.007 0.000 0.202 53 K C 1.592 178.195 176.600 0.005 0.000 1.047 53 K CA 1.754 58.044 56.287 0.004 0.000 0.942 53 K CB -0.158 32.344 32.500 0.004 0.000 0.739 53 K HN 0.777 nan 8.250 nan 0.000 0.457 54 G N -0.448 108.356 108.800 0.006 0.000 3.141 54 G HA2 -0.003 3.962 3.960 0.007 0.000 0.218 54 G HA3 -0.003 3.962 3.960 0.007 0.000 0.218 54 G C 0.033 174.937 174.900 0.007 0.000 1.170 54 G CA -0.147 44.957 45.100 0.007 0.000 0.769 54 G HN 0.089 nan 8.290 nan 0.000 0.546 55 E N -0.335 119.869 120.200 0.008 0.000 2.405 55 E HA 0.171 4.526 4.350 0.007 0.000 0.249 55 E C 0.076 176.681 176.600 0.007 0.000 1.028 55 E CA -0.866 55.539 56.400 0.008 0.000 0.897 55 E CB 0.722 30.428 29.700 0.010 0.000 1.262 55 E HN 0.038 nan 8.360 nan 0.000 0.442 56 N N 0.323 119.027 118.700 0.008 0.000 2.336 56 N HA 0.045 4.789 4.740 0.007 0.000 0.189 56 N C -1.795 173.719 175.510 0.006 0.000 1.113 56 N CA -1.020 52.034 53.050 0.006 0.000 0.858 56 N CB -0.502 37.989 38.487 0.006 0.000 0.970 56 N HN 0.098 nan 8.380 nan 0.000 0.471 57 P HA -0.281 nan 4.420 nan 0.000 0.195 57 P C 0.274 177.579 177.300 0.008 0.000 1.147 57 P CA 1.289 64.394 63.100 0.008 0.000 0.724 57 P CB -0.097 31.607 31.700 0.007 0.000 0.612 58 E N -1.182 119.022 120.200 0.006 0.000 2.299 58 E HA 0.023 4.377 4.350 0.007 0.000 0.193 58 E C 0.740 177.343 176.600 0.004 0.000 0.998 58 E CA 0.958 57.360 56.400 0.004 0.000 0.851 58 E CB 0.172 29.873 29.700 0.002 0.000 0.795 58 E HN 0.423 nan 8.360 nan 0.000 0.492 59 K N -0.004 120.399 120.400 0.006 0.000 2.340 59 K HA 0.586 4.911 4.320 0.007 0.000 0.244 59 K C -0.671 175.937 176.600 0.014 0.000 0.973 59 K CA -0.673 55.618 56.287 0.007 0.000 0.828 59 K CB 2.288 34.791 32.500 0.004 0.000 1.226 59 K HN -0.084 nan 8.250 nan 0.000 0.437 60 A N 1.107 123.939 122.820 0.019 0.000 2.462 60 A HA 0.258 4.582 4.320 0.007 0.000 0.243 60 A C -0.408 177.187 177.584 0.018 0.000 1.076 60 A CA -0.013 52.041 52.037 0.028 0.000 0.773 60 A CB 0.198 19.226 19.000 0.047 0.000 1.010 60 A HN 0.554 nan 8.150 nan 0.000 0.493 61 S N 0.712 116.422 115.700 0.017 0.000 2.489 61 S HA 0.594 5.068 4.470 0.007 0.000 0.291 61 S C -0.575 174.034 174.600 0.015 0.000 1.151 61 S CA -0.200 58.009 58.200 0.015 0.000 1.082 61 S CB 0.762 63.971 63.200 0.014 0.000 1.019 61 S HN 0.477 nan 8.310 nan 0.000 0.492 62 I N 2.850 123.430 120.570 0.018 0.000 2.436 62 I HA 0.361 4.535 4.170 0.007 0.000 0.289 62 I C -0.030 176.106 176.117 0.032 0.000 1.010 62 I CA -0.117 61.196 61.300 0.022 0.000 1.098 62 I CB 1.604 39.615 38.000 0.017 0.000 1.266 62 I HN 0.609 nan 8.210 nan 0.000 0.434 63 E N 5.235 125.460 120.200 0.042 0.000 2.312 63 E HA 0.817 5.171 4.350 0.007 0.000 0.267 63 E C -1.456 175.185 176.600 0.068 0.000 0.894 63 E CA -0.953 55.477 56.400 0.051 0.000 0.773 63 E CB 3.137 32.864 29.700 0.045 0.000 1.241 63 E HN 0.215 nan 8.360 nan 0.000 0.432 64 V N 1.263 121.224 119.914 0.080 0.000 2.733 64 V HA 0.356 4.480 4.120 0.007 0.000 0.306 64 V C -0.869 175.300 176.094 0.124 0.000 1.084 64 V CA -0.971 61.392 62.300 0.104 0.000 0.905 64 V CB 1.885 33.780 31.823 0.120 0.000 1.010 64 V HN 0.500 nan 8.190 nan 0.000 0.424 65 V N 3.753 123.743 119.914 0.126 0.000 2.444 65 V HA 0.684 4.808 4.120 0.007 0.000 0.294 65 V C -1.517 174.682 176.094 0.174 0.000 1.022 65 V CA -0.385 62.002 62.300 0.145 0.000 0.850 65 V CB 1.493 33.376 31.823 0.099 0.000 0.992 65 V HN 0.934 nan 8.190 nan 0.000 0.426 66 W N 7.030 128.362 121.300 0.054 0.000 2.335 66 W HA 0.580 5.244 4.660 0.006 0.000 0.307 66 W C 0.172 176.725 176.519 0.055 0.000 1.117 66 W CA -0.396 56.986 57.345 0.062 0.000 1.228 66 W CB 1.364 30.871 29.460 0.079 0.000 1.240 66 W HN 0.489 nan 8.180 nan 0.000 0.468 67 K N 7.075 127.483 120.400 0.013 0.000 2.358 67 K HA 0.383 4.707 4.320 0.007 0.000 0.260 67 K C -2.535 174.076 176.600 0.019 0.000 0.956 67 K CA -1.836 54.482 56.287 0.051 0.000 0.834 67 K CB 1.763 34.255 32.500 -0.014 0.000 1.102 67 K HN 0.098 nan 8.250 nan 0.000 0.431 68 P HA 0.063 nan 4.420 nan 0.000 0.274 68 P C 0.784 178.133 177.300 0.081 0.000 1.237 68 P CA -0.394 62.826 63.100 0.200 0.000 0.793 68 P CB 0.478 32.300 31.700 0.203 0.000 0.977 69 M N -0.710 118.937 119.600 0.078 0.000 2.700 69 M HA 0.065 4.550 4.480 0.007 0.000 0.249 69 M C -0.251 176.075 176.300 0.042 0.000 1.082 69 M CA 1.582 56.906 55.300 0.039 0.000 1.077 69 M CB -0.289 32.335 32.600 0.040 0.000 1.477 69 M HN 0.234 nan 8.290 nan 0.000 0.529 70 T N -0.517 114.072 114.554 0.057 0.000 2.907 70 T HA 0.525 4.879 4.350 0.007 0.000 0.344 70 T C -0.090 174.642 174.700 0.053 0.000 1.675 70 T CA 0.379 62.507 62.100 0.047 0.000 1.076 70 T CB 1.022 69.914 68.868 0.040 0.000 1.483 70 T HN 0.828 nan 8.240 nan 0.000 0.487 71 G N 2.759 111.585 108.800 0.042 0.000 2.564 71 G HA2 -0.122 3.842 3.960 0.007 0.000 0.273 71 G HA3 -0.122 3.842 3.960 0.007 0.000 0.273 71 G C -0.502 174.428 174.900 0.050 0.000 1.242 71 G CA 0.774 45.898 45.100 0.041 0.000 0.951 71 G HN 1.146 nan 8.290 nan 0.000 0.564 72 Q N -1.285 118.545 119.800 0.050 0.000 2.458 72 Q HA 0.741 5.085 4.340 0.007 0.000 0.282 72 Q C 0.096 176.135 176.000 0.066 0.000 1.106 72 Q CA -1.206 54.633 55.803 0.060 0.000 0.814 72 Q CB 2.432 31.198 28.738 0.047 0.000 1.425 72 Q HN 0.926 nan 8.270 nan 0.000 0.437 73 I N 1.813 122.432 120.570 0.082 0.000 2.742 73 I HA 0.081 4.255 4.170 0.007 0.000 0.287 73 I C 0.324 176.455 176.117 0.025 0.000 1.186 73 I CA 0.552 61.903 61.300 0.085 0.000 1.417 73 I CB 0.228 38.295 38.000 0.113 0.000 1.377 73 I HN 0.838 nan 8.210 nan 0.000 0.556 74 G N 5.813 114.610 108.800 -0.005 0.000 2.543 74 G HA2 0.162 4.126 3.960 0.007 0.000 0.290 74 G HA3 0.162 4.126 3.960 0.007 0.000 0.290 74 G C 0.613 175.457 174.900 -0.093 0.000 1.310 74 G CA -0.239 44.836 45.100 -0.043 0.000 1.025 74 G HN 0.841 nan 8.290 nan 0.000 0.502 75 K N -1.198 119.143 120.400 -0.098 0.000 2.211 75 K HA -0.122 4.203 4.320 0.007 0.000 0.203 75 K C 2.079 178.557 176.600 -0.203 0.000 1.050 75 K CA 1.763 57.980 56.287 -0.118 0.000 0.945 75 K CB -0.116 32.332 32.500 -0.086 0.000 0.732 75 K HN 0.538 nan 8.250 nan 0.000 0.451 76 Q N 1.400 121.038 119.800 -0.270 0.000 2.033 76 Q HA -0.121 4.223 4.340 0.007 0.000 0.196 76 Q C 1.210 176.734 176.000 -0.793 0.000 0.970 76 Q CA 1.643 57.150 55.803 -0.493 0.000 0.828 76 Q CB 0.113 28.582 28.738 -0.448 0.000 0.895 76 Q HN 0.474 nan 8.270 nan 0.000 0.440 77 E N 0.721 120.556 120.200 -0.609 0.000 2.478 77 E HA -0.138 4.216 4.350 0.007 0.000 0.198 77 E C 1.302 177.531 176.600 -0.619 0.000 1.046 77 E CA 1.167 57.084 56.400 -0.806 0.000 0.870 77 E CB 0.031 29.466 29.700 -0.443 0.000 0.818 77 E HN 0.545 nan 8.360 nan 0.000 0.527 78 K N 1.108 121.298 120.400 -0.350 0.000 2.361 78 K HA 0.012 4.337 4.320 0.007 0.000 0.194 78 K C 1.652 178.154 176.600 -0.163 0.000 1.032 78 K CA 0.551 56.729 56.287 -0.182 0.000 1.048 78 K CB 0.200 32.649 32.500 -0.085 0.000 0.842 78 K HN 0.192 nan 8.250 nan 0.000 0.526 79 E N -0.150 119.914 120.200 -0.227 0.000 2.190 79 E HA -0.135 4.219 4.350 0.007 0.000 0.191 79 E C 1.097 177.682 176.600 -0.025 0.000 0.978 79 E CA 0.245 56.578 56.400 -0.112 0.000 0.839 79 E CB -0.332 29.307 29.700 -0.102 0.000 0.787 79 E HN 0.203 nan 8.360 nan 0.000 0.473 80 Y N 2.113 122.216 120.300 -0.328 0.000 2.181 80 Y HA -0.137 4.419 4.550 0.010 0.000 0.288 80 Y C 2.354 178.027 175.900 -0.379 0.000 1.146 80 Y CA 1.171 59.011 58.100 -0.433 0.000 1.164 80 Y CB -0.786 37.141 38.460 -0.887 0.000 0.982 80 Y HN 0.253 nan 8.280 nan 0.000 0.515 81 E N -0.527 119.505 120.200 -0.281 0.000 2.085 81 E HA -0.239 4.115 4.350 0.007 0.000 0.194 81 E C 2.329 178.980 176.600 0.086 0.000 0.994 81 E CA 1.365 57.788 56.400 0.038 0.000 0.801 81 E CB -0.126 29.636 29.700 0.103 0.000 0.743 81 E HN 0.229 nan 8.360 nan 0.000 0.453 82 M N 0.583 120.203 119.600 0.034 0.000 2.077 82 M HA -0.120 4.364 4.480 0.007 0.000 0.261 82 M C 2.097 178.432 176.300 0.058 0.000 1.070 82 M CA 1.891 57.218 55.300 0.044 0.000 1.125 82 M CB -0.759 31.855 32.600 0.023 0.000 1.339 82 M HN 0.107 nan 8.290 nan 0.000 0.409 83 T N 1.869 116.465 114.554 0.070 0.000 2.684 83 T HA -0.173 4.181 4.350 0.007 0.000 0.267 83 T C 1.774 176.513 174.700 0.065 0.000 1.036 83 T CA 1.584 63.728 62.100 0.074 0.000 1.148 83 T CB -0.568 68.364 68.868 0.107 0.000 0.863 83 T HN 0.319 nan 8.240 nan 0.000 0.436 84 L N 1.344 122.619 121.223 0.086 0.000 2.043 84 L HA -0.061 4.283 4.340 0.007 0.000 0.212 84 L C 2.343 179.261 176.870 0.081 0.000 1.075 84 L CA 1.863 56.763 54.840 0.099 0.000 0.752 84 L CB -0.565 41.615 42.059 0.202 0.000 0.891 84 L HN 0.111 nan 8.230 nan 0.000 0.432 85 K N -1.021 119.431 120.400 0.087 0.000 2.057 85 K HA -0.189 4.135 4.320 0.007 0.000 0.207 85 K C 2.310 178.938 176.600 0.046 0.000 1.049 85 K CA 1.357 57.684 56.287 0.067 0.000 0.931 85 K CB -0.044 32.497 32.500 0.069 0.000 0.714 85 K HN 0.260 nan 8.250 nan 0.000 0.440 86 R N -0.359 120.167 120.500 0.043 0.000 2.083 86 R HA -0.101 4.243 4.340 0.007 0.000 0.237 86 R C 2.286 178.605 176.300 0.031 0.000 1.137 86 R CA 2.167 58.287 56.100 0.034 0.000 0.951 86 R CB -0.363 29.957 30.300 0.032 0.000 0.851 86 R HN 0.225 nan 8.270 nan 0.000 0.434 87 T N 1.132 115.705 114.554 0.032 0.000 2.777 87 T HA -0.056 4.299 4.350 0.007 0.000 0.266 87 T C 1.814 176.527 174.700 0.022 0.000 1.040 87 T CA 0.932 63.048 62.100 0.027 0.000 1.141 87 T CB -0.074 68.804 68.868 0.017 0.000 0.868 87 T HN 0.108 nan 8.240 nan 0.000 0.444 88 L N 0.695 121.929 121.223 0.019 0.000 2.044 88 L HA -0.089 4.255 4.340 0.007 0.000 0.205 88 L C 2.923 179.793 176.870 0.001 0.000 1.075 88 L CA 1.363 56.207 54.840 0.007 0.000 0.747 88 L CB -0.665 41.402 42.059 0.013 0.000 0.903 88 L HN 0.299 nan 8.230 nan 0.000 0.435 89 Q N -0.711 119.096 119.800 0.011 0.000 2.197 89 Q HA -0.238 4.106 4.340 0.007 0.000 0.207 89 Q C 2.418 178.418 176.000 -0.000 0.000 0.984 89 Q CA 1.854 57.661 55.803 0.007 0.000 0.869 89 Q CB -0.207 28.540 28.738 0.016 0.000 0.906 89 Q HN 0.389 nan 8.270 nan 0.000 0.426 90 S N 0.960 116.666 115.700 0.009 0.000 2.356 90 S HA -0.140 4.334 4.470 0.007 0.000 0.223 90 S C 1.931 176.521 174.600 -0.018 0.000 1.032 90 S CA 1.406 59.617 58.200 0.019 0.000 1.005 90 S CB -0.236 62.993 63.200 0.048 0.000 0.867 90 S HN 0.543 nan 8.310 nan 0.000 0.449 91 I N -0.354 120.185 120.570 -0.052 0.000 2.876 91 I HA 0.239 4.413 4.170 0.007 0.000 0.264 91 I C 0.478 176.455 176.117 -0.234 0.000 1.204 91 I CA -0.153 61.011 61.300 -0.226 0.000 1.485 91 I CB -0.669 37.246 38.000 -0.143 0.000 1.103 91 I HN 0.188 nan 8.210 nan 0.000 0.446 92 C N 2.839 122.072 119.300 -0.112 0.000 2.637 92 C HA 0.313 4.778 4.460 0.007 0.000 0.418 92 C C 0.457 175.403 174.990 -0.074 0.000 1.319 92 C CA -0.565 58.405 59.018 -0.080 0.000 1.949 92 C CB 0.228 27.946 27.740 -0.037 0.000 2.639 92 C HN 0.410 nan 8.230 nan 0.000 0.594 93 L N 6.664 127.848 121.223 -0.065 0.000 2.325 93 L HA 0.207 4.551 4.340 0.007 0.000 0.284 93 L C 0.901 177.757 176.870 -0.024 0.000 1.089 93 L CA 0.153 54.964 54.840 -0.048 0.000 0.836 93 L CB 0.477 42.507 42.059 -0.048 0.000 1.184 93 L HN 0.630 nan 8.230 nan 0.000 0.444 94 L N 2.342 123.553 121.223 -0.020 0.000 2.529 94 L HA 0.134 4.478 4.340 0.007 0.000 0.223 94 L C 1.437 178.301 176.870 -0.010 0.000 1.113 94 L CA 0.906 55.743 54.840 -0.006 0.000 0.861 94 L CB -2.000 40.057 42.059 -0.004 0.000 1.012 94 L HN 0.687 nan 8.230 nan 0.000 0.461 95 T N -0.438 114.100 114.554 -0.026 0.000 3.100 95 T HA 0.096 4.451 4.350 0.007 0.000 0.253 95 T C 1.725 176.381 174.700 -0.073 0.000 1.118 95 T CA 0.741 62.819 62.100 -0.037 0.000 1.058 95 T CB 0.009 68.857 68.868 -0.034 0.000 0.953 95 T HN 0.150 nan 8.240 nan 0.000 0.515 96 V N 0.307 120.158 119.914 -0.106 0.000 2.346 96 V HA 0.080 4.204 4.120 0.007 0.000 0.244 96 V C 0.829 176.690 176.094 -0.389 0.000 1.037 96 V CA 1.281 63.428 62.300 -0.255 0.000 1.029 96 V CB -0.459 31.188 31.823 -0.292 0.000 0.663 96 V HN 0.538 nan 8.190 nan 0.000 0.454 97 H N -0.134 118.923 119.070 -0.022 0.000 2.340 97 H HA 0.368 4.928 4.556 0.007 0.000 0.233 97 H C -2.661 172.655 175.328 -0.019 0.000 1.435 97 H CA -1.935 54.099 56.048 -0.023 0.000 1.389 97 H CB 0.477 30.220 29.762 -0.031 0.000 1.491 97 H HN 0.354 nan 8.280 nan 0.000 0.518 98 P HA -0.109 nan 4.420 nan 0.000 0.270 98 P C 0.235 177.559 177.300 0.040 0.000 1.223 98 P CA -0.040 63.080 63.100 0.034 0.000 0.785 98 P CB 0.477 32.183 31.700 0.011 0.000 0.923 99 N N -0.899 117.817 118.700 0.026 0.000 2.714 99 N HA -0.199 4.545 4.740 0.007 0.000 0.253 99 N C -1.168 174.354 175.510 0.020 0.000 1.024 99 N CA 0.449 53.511 53.050 0.020 0.000 0.726 99 N CB -0.635 37.862 38.487 0.016 0.000 0.908 99 N HN 0.413 nan 8.380 nan 0.000 0.542 100 T N 0.318 114.884 114.554 0.020 0.000 2.923 100 T HA 0.412 4.766 4.350 0.007 0.000 0.311 100 T C -1.076 173.625 174.700 0.001 0.000 1.183 100 T CA -0.208 61.896 62.100 0.007 0.000 1.020 100 T CB 1.798 70.676 68.868 0.017 0.000 1.165 100 T HN 0.125 nan 8.240 nan 0.000 0.482 101 T N 2.906 117.453 114.554 -0.011 0.000 2.841 101 T HA 0.537 4.891 4.350 0.007 0.000 0.285 101 T C -0.609 174.085 174.700 -0.010 0.000 0.991 101 T CA -0.521 61.578 62.100 -0.003 0.000 0.966 101 T CB 1.442 70.312 68.868 0.003 0.000 0.962 101 T HN 0.527 nan 8.240 nan 0.000 0.438 102 T N 3.088 117.642 114.554 -0.001 0.000 2.756 102 T HA 0.437 4.791 4.350 0.007 0.000 0.290 102 T C -0.004 174.727 174.700 0.052 0.000 0.985 102 T CA -0.565 61.540 62.100 0.007 0.000 0.955 102 T CB 0.727 69.584 68.868 -0.018 0.000 0.930 102 T HN 0.463 nan 8.240 nan 0.000 0.451 103 S N 2.682 118.450 115.700 0.113 0.000 2.429 103 S HA 0.492 4.966 4.470 0.007 0.000 0.302 103 S C 0.078 174.803 174.600 0.208 0.000 1.115 103 S CA -0.772 57.517 58.200 0.148 0.000 1.095 103 S CB 0.999 64.281 63.200 0.137 0.000 0.987 103 S HN 0.496 nan 8.310 nan 0.000 0.474 104 V N 5.069 125.062 119.914 0.130 0.000 2.394 104 V HA 0.457 4.582 4.120 0.007 0.000 0.282 104 V C -0.146 176.014 176.094 0.110 0.000 1.031 104 V CA -0.537 61.823 62.300 0.099 0.000 0.881 104 V CB 0.997 32.851 31.823 0.051 0.000 0.982 104 V HN 0.783 nan 8.190 nan 0.000 0.451 105 I N 5.631 126.270 120.570 0.115 0.000 2.378 105 I HA 0.406 4.580 4.170 0.007 0.000 0.291 105 I C -0.763 175.339 176.117 -0.024 0.000 0.992 105 I CA -0.583 60.762 61.300 0.074 0.000 1.154 105 I CB 1.858 39.942 38.000 0.139 0.000 1.315 105 I HN 0.321 nan 8.210 nan 0.000 0.448 106 L N 6.693 127.843 121.223 -0.121 0.000 2.319 106 L HA 0.446 4.791 4.340 0.007 0.000 0.281 106 L C -0.833 175.803 176.870 -0.390 0.000 1.005 106 L CA -0.443 54.224 54.840 -0.288 0.000 0.828 106 L CB 1.527 43.314 42.059 -0.454 0.000 1.227 106 L HN 0.653 nan 8.230 nan 0.000 0.415 107 Q N 4.112 123.745 119.800 -0.279 0.000 2.348 107 Q HA 0.395 4.739 4.340 0.007 0.000 0.265 107 Q C -1.396 174.449 176.000 -0.258 0.000 0.998 107 Q CA -0.427 55.232 55.803 -0.239 0.000 0.831 107 Q CB 1.669 30.342 28.738 -0.108 0.000 1.251 107 Q HN 0.512 nan 8.270 nan 0.000 0.456 108 V N 5.456 125.179 119.914 -0.319 0.000 2.572 108 V HA 0.082 4.207 4.120 0.007 0.000 0.291 108 V C 0.654 176.707 176.094 -0.069 0.000 1.039 108 V CA 0.027 62.210 62.300 -0.194 0.000 1.055 108 V CB 1.071 32.808 31.823 -0.144 0.000 0.969 108 V HN 0.870 nan 8.190 nan 0.000 0.482 109 V N 3.560 123.455 119.914 -0.032 0.000 2.908 109 V HA 0.451 4.575 4.120 0.007 0.000 0.240 109 V C 0.962 177.064 176.094 0.014 0.000 1.117 109 V CA 1.185 63.481 62.300 -0.007 0.000 1.133 109 V CB 0.624 32.444 31.823 -0.004 0.000 0.857 109 V HN 0.936 nan 8.190 nan 0.000 0.478 110 G N -0.036 108.779 108.800 0.026 0.000 2.696 110 G HA2 0.522 4.486 3.960 0.007 0.000 0.295 110 G HA3 0.522 4.486 3.960 0.007 0.000 0.295 110 G C -1.831 173.104 174.900 0.058 0.000 1.398 110 G CA -0.398 44.725 45.100 0.038 0.000 0.920 110 G HN 0.022 nan 8.290 nan 0.000 0.492 111 N N 0.399 119.137 118.700 0.064 0.000 2.609 111 N HA 0.268 5.012 4.740 0.007 0.000 0.268 111 N C -1.187 174.358 175.510 0.058 0.000 1.106 111 N CA -0.584 52.514 53.050 0.080 0.000 0.823 111 N CB 2.009 40.565 38.487 0.115 0.000 1.263 111 N HN 0.382 nan 8.380 nan 0.000 0.533 112 D N 2.519 122.947 120.400 0.046 0.000 2.643 112 D HA 0.398 5.042 4.640 0.007 0.000 0.244 112 D C 0.260 176.574 176.300 0.023 0.000 1.257 112 D CA 0.310 54.329 54.000 0.031 0.000 0.831 112 D CB -0.276 40.537 40.800 0.023 0.000 1.043 112 D HN 0.794 nan 8.370 nan 0.000 0.488 113 G N -0.641 108.176 108.800 0.028 0.000 2.570 113 G HA2 -0.017 3.947 3.960 0.007 0.000 0.686 113 G HA3 -0.017 3.947 3.960 0.007 0.000 0.686 113 G C 0.180 175.078 174.900 -0.004 0.000 1.257 113 G CA -0.414 44.687 45.100 0.002 0.000 0.846 113 G HN 0.423 nan 8.290 nan 0.000 0.627 114 S N -1.252 114.423 115.700 -0.041 0.000 3.559 114 S HA -0.243 4.231 4.470 0.007 0.000 0.369 114 S C 1.626 176.169 174.600 -0.094 0.000 0.987 114 S CA 1.284 59.440 58.200 -0.073 0.000 1.187 114 S CB -0.872 62.306 63.200 -0.036 0.000 0.914 114 S HN 1.925 nan 8.310 nan 0.000 0.480 115 L N 0.882 122.058 121.223 -0.078 0.000 2.056 115 L HA 0.075 4.419 4.340 0.007 0.000 0.207 115 L C 1.908 178.694 176.870 -0.139 0.000 1.078 115 L CA 1.782 56.614 54.840 -0.014 0.000 0.749 115 L CB -0.338 41.816 42.059 0.159 0.000 0.901 115 L HN 0.642 nan 8.230 nan 0.000 0.433 116 L N -0.247 120.668 121.223 -0.512 0.000 2.072 116 L HA -0.044 4.300 4.340 0.007 0.000 0.205 116 L C -0.311 176.321 176.870 -0.397 0.000 1.079 116 L CA 1.403 55.868 54.840 -0.624 0.000 0.752 116 L CB -1.632 39.717 42.059 -1.184 0.000 0.906 116 L HN 0.222 nan 8.230 nan 0.000 0.436 117 P HA -0.141 nan 4.420 nan 0.000 0.217 117 P C 2.068 179.261 177.300 -0.177 0.000 1.150 117 P CA 1.194 64.143 63.100 -0.252 0.000 0.832 117 P CB -0.195 31.391 31.700 -0.189 0.000 0.787 118 C N -0.228 119.000 119.300 -0.119 0.000 2.432 118 C HA -0.018 4.446 4.460 0.007 0.000 0.277 118 C C 2.832 177.727 174.990 -0.158 0.000 1.249 118 C CA 1.497 60.486 59.018 -0.049 0.000 1.725 118 C CB -1.667 26.125 27.740 0.087 0.000 2.028 118 C HN 0.211 nan 8.230 nan 0.000 0.477 119 A N 0.374 123.141 122.820 -0.089 0.000 1.933 119 A HA -0.076 4.248 4.320 0.007 0.000 0.218 119 A C 2.100 179.601 177.584 -0.139 0.000 1.175 119 A CA 1.952 53.943 52.037 -0.076 0.000 0.628 119 A CB -0.703 18.352 19.000 0.091 0.000 0.814 119 A HN 0.694 nan 8.150 nan 0.000 0.444 120 I N -0.103 120.374 120.570 -0.155 0.000 2.099 120 I HA -0.333 3.841 4.170 0.007 0.000 0.239 120 I C 2.281 178.223 176.117 -0.292 0.000 1.066 120 I CA 1.984 63.182 61.300 -0.169 0.000 1.324 120 I CB -0.734 37.180 38.000 -0.143 0.000 1.037 120 I HN 0.458 nan 8.210 nan 0.000 0.401 121 N N 0.893 119.315 118.700 -0.463 0.000 2.104 121 N HA -0.185 4.559 4.740 0.007 0.000 0.190 121 N C 1.974 176.836 175.510 -1.080 0.000 1.024 121 N CA 1.300 53.858 53.050 -0.820 0.000 0.853 121 N CB -0.271 37.546 38.487 -1.117 0.000 1.008 121 N HN 0.358 nan 8.380 nan 0.000 0.424 122 A N 0.515 122.744 122.820 -0.984 0.000 1.917 122 A HA -0.208 4.117 4.320 0.007 0.000 0.219 122 A C 2.376 179.817 177.584 -0.237 0.000 1.182 122 A CA 1.328 53.081 52.037 -0.474 0.000 0.633 122 A CB -1.062 17.838 19.000 -0.168 0.000 0.819 122 A HN 0.506 nan 8.150 nan 0.000 0.448 123 C N -2.116 117.054 119.300 -0.217 0.000 2.467 123 C HA -0.056 4.408 4.460 0.007 0.000 0.279 123 C C 2.949 177.878 174.990 -0.103 0.000 1.347 123 C CA 0.437 59.385 59.018 -0.116 0.000 1.748 123 C CB -1.578 26.114 27.740 -0.081 0.000 1.977 123 C HN 0.798 nan 8.230 nan 0.000 0.501 124 C N 1.186 120.392 119.300 -0.157 0.000 2.440 124 C HA 0.013 4.477 4.460 0.007 0.000 0.278 124 C C 3.014 177.963 174.990 -0.067 0.000 1.295 124 C CA 1.421 60.374 59.018 -0.108 0.000 1.738 124 C CB -1.348 26.314 27.740 -0.130 0.000 1.987 124 C HN 0.601 nan 8.230 nan 0.000 0.492 125 A N 0.372 123.136 122.820 -0.094 0.000 1.898 125 A HA 0.190 4.514 4.320 0.007 0.000 0.216 125 A C 2.490 180.120 177.584 0.076 0.000 1.181 125 A CA 1.995 54.049 52.037 0.028 0.000 0.620 125 A CB -1.155 17.924 19.000 0.132 0.000 0.819 125 A HN 0.822 nan 8.150 nan 0.000 0.442 126 A N -0.246 122.602 122.820 0.046 0.000 1.930 126 A HA 0.003 4.327 4.320 0.007 0.000 0.217 126 A C 2.155 179.791 177.584 0.087 0.000 1.175 126 A CA 1.399 53.485 52.037 0.082 0.000 0.627 126 A CB -0.598 18.415 19.000 0.022 0.000 0.815 126 A HN 0.460 nan 8.150 nan 0.000 0.443 127 L N -0.616 120.624 121.223 0.029 0.000 2.012 127 L HA -0.183 4.161 4.340 0.007 0.000 0.210 127 L C 2.538 179.423 176.870 0.025 0.000 1.073 127 L CA 1.215 56.061 54.840 0.010 0.000 0.748 127 L CB -0.641 41.411 42.059 -0.011 0.000 0.891 127 L HN 0.239 nan 8.230 nan 0.000 0.431 128 V N -0.525 119.418 119.914 0.047 0.000 2.332 128 V HA -0.326 3.799 4.120 0.007 0.000 0.248 128 V C 2.231 178.377 176.094 0.086 0.000 1.055 128 V CA 2.028 64.362 62.300 0.056 0.000 1.038 128 V CB -0.600 31.263 31.823 0.067 0.000 0.651 128 V HN 0.365 nan 8.190 nan 0.000 0.450 129 F N 1.323 121.266 119.950 -0.011 0.000 2.293 129 F HA 0.005 4.537 4.527 0.008 0.000 0.300 129 F C 2.106 177.902 175.800 -0.006 0.000 1.086 129 F CA 1.075 59.070 58.000 -0.009 0.000 1.375 129 F CB -0.299 38.696 39.000 -0.009 0.000 1.045 129 F HN 0.077 nan 8.300 nan 0.000 0.516 130 A N -0.160 122.617 122.820 -0.072 0.000 2.238 130 A HA 0.346 4.671 4.320 0.007 0.000 0.208 130 A C 1.751 179.253 177.584 -0.136 0.000 1.177 130 A CA 0.665 52.624 52.037 -0.130 0.000 0.804 130 A CB -1.430 17.549 19.000 -0.036 0.000 0.823 130 A HN 0.920 nan 8.150 nan 0.000 0.482 131 G N -0.175 108.556 108.800 -0.116 0.000 2.225 131 G HA2 -0.183 3.782 3.960 0.007 0.000 0.264 131 G HA3 -0.183 3.782 3.960 0.007 0.000 0.264 131 G C -0.157 174.711 174.900 -0.054 0.000 1.060 131 G CA 0.181 45.233 45.100 -0.081 0.000 0.833 131 G HN 0.333 nan 8.290 nan 0.000 0.498 132 I N 0.641 121.186 120.570 -0.042 0.000 2.342 132 I HA 0.274 4.449 4.170 0.007 0.000 0.291 132 I C -1.835 174.282 176.117 -0.000 0.000 1.010 132 I CA -3.166 58.119 61.300 -0.025 0.000 1.308 132 I CB 0.660 38.640 38.000 -0.032 0.000 1.400 132 I HN -0.114 nan 8.210 nan 0.000 0.488 133 P HA 0.216 nan 4.420 nan 0.000 0.266 133 P C -0.604 176.684 177.300 -0.021 0.000 1.215 133 P CA -0.186 62.923 63.100 0.015 0.000 0.763 133 P CB 0.508 32.229 31.700 0.035 0.000 0.806 134 L N 3.919 125.118 121.223 -0.040 0.000 2.330 134 L HA 0.332 4.677 4.340 0.007 0.000 0.271 134 L C 1.536 178.333 176.870 -0.122 0.000 1.013 134 L CA -0.178 54.608 54.840 -0.091 0.000 0.816 134 L CB 1.212 43.223 42.059 -0.080 0.000 1.287 134 L HN 0.259 nan 8.230 nan 0.000 0.435 135 K N 0.647 120.900 120.400 -0.243 0.000 2.155 135 K HA -0.001 4.323 4.320 0.007 0.000 0.203 135 K C -0.621 175.881 176.600 -0.165 0.000 1.052 135 K CA 1.064 57.204 56.287 -0.245 0.000 0.948 135 K CB -0.018 32.264 32.500 -0.364 0.000 0.728 135 K HN 0.825 nan 8.250 nan 0.000 0.448 136 H N -3.579 115.499 119.070 0.014 0.000 2.935 136 H HA 0.271 4.831 4.556 0.006 0.000 0.297 136 H C -1.376 173.962 175.328 0.016 0.000 1.423 136 H CA -1.143 54.915 56.048 0.018 0.000 1.161 136 H CB -0.039 29.737 29.762 0.023 0.000 1.841 136 H HN -0.284 nan 8.280 nan 0.000 0.506 137 L N 0.976 122.325 121.223 0.209 0.000 2.461 137 L HA 0.559 4.903 4.340 0.007 0.000 0.272 137 L C 0.568 177.557 176.870 0.198 0.000 1.197 137 L CA 0.617 55.541 54.840 0.141 0.000 0.836 137 L CB 0.481 42.598 42.059 0.096 0.000 1.105 137 L HN 0.909 nan 8.230 nan 0.000 0.477 138 A N 3.654 126.538 122.820 0.107 0.000 2.271 138 A HA 0.684 5.009 4.320 0.007 0.000 0.317 138 A C -0.915 176.681 177.584 0.021 0.000 1.245 138 A CA -0.483 51.603 52.037 0.081 0.000 0.857 138 A CB 0.883 19.911 19.000 0.045 0.000 1.175 138 A HN 0.392 nan 8.150 nan 0.000 0.512 139 V N 2.705 122.662 119.914 0.072 0.000 2.376 139 V HA 0.622 4.747 4.120 0.007 0.000 0.287 139 V C 0.401 176.583 176.094 0.147 0.000 1.015 139 V CA -0.205 62.135 62.300 0.066 0.000 0.834 139 V CB 1.206 33.080 31.823 0.084 0.000 1.001 139 V HN 1.143 nan 8.190 nan 0.000 0.428 140 A N 6.659 129.498 122.820 0.031 0.000 2.325 140 A HA 0.956 5.281 4.320 0.007 0.000 0.333 140 A C -0.746 176.880 177.584 0.070 0.000 1.155 140 A CA -0.535 51.521 52.037 0.031 0.000 0.814 140 A CB 0.899 19.854 19.000 -0.074 0.000 1.206 140 A HN 0.753 nan 8.150 nan 0.000 0.482 141 I N 1.334 121.983 120.570 0.133 0.000 2.571 141 I HA 0.379 4.553 4.170 0.007 0.000 0.289 141 I C 0.515 176.714 176.117 0.138 0.000 1.115 141 I CA -0.610 60.772 61.300 0.137 0.000 1.045 141 I CB 2.336 40.464 38.000 0.214 0.000 1.238 141 I HN 0.766 nan 8.210 nan 0.000 0.424 142 G N 4.996 113.857 108.800 0.101 0.000 2.351 142 G HA2 0.413 4.377 3.960 0.007 0.000 0.287 142 G HA3 0.413 4.377 3.960 0.007 0.000 0.287 142 G C -0.443 174.535 174.900 0.130 0.000 1.159 142 G CA -0.095 45.102 45.100 0.161 0.000 0.929 142 G HN 0.635 nan 8.290 nan 0.000 0.435 143 C N 2.220 121.628 119.300 0.179 0.000 2.329 143 C HA 0.827 5.291 4.460 0.007 0.000 0.329 143 C C 0.980 176.082 174.990 0.187 0.000 1.275 143 C CA -0.695 58.413 59.018 0.151 0.000 1.726 143 C CB 0.872 28.705 27.740 0.154 0.000 2.291 143 C HN 0.858 nan 8.230 nan 0.000 0.514 144 G N 1.569 110.452 108.800 0.140 0.000 2.400 144 G HA2 0.640 4.605 3.960 0.007 0.000 0.333 144 G HA3 0.640 4.605 3.960 0.007 0.000 0.333 144 G C -1.050 173.940 174.900 0.150 0.000 1.143 144 G CA -0.269 44.940 45.100 0.182 0.000 0.914 144 G HN 0.675 nan 8.290 nan 0.000 0.480 145 V N 2.612 122.625 119.914 0.165 0.000 2.384 145 V HA 0.397 4.521 4.120 0.007 0.000 0.287 145 V C 0.336 176.483 176.094 0.089 0.000 1.020 145 V CA -0.679 61.685 62.300 0.108 0.000 0.850 145 V CB 1.125 33.005 31.823 0.096 0.000 0.987 145 V HN 0.580 nan 8.190 nan 0.000 0.436 146 L N 3.674 124.937 121.223 0.066 0.000 2.456 146 L HA 0.344 4.688 4.340 0.007 0.000 0.257 146 L C 1.959 178.857 176.870 0.045 0.000 1.162 146 L CA -0.567 54.306 54.840 0.054 0.000 0.808 146 L CB 0.734 42.819 42.059 0.042 0.000 1.136 146 L HN 0.817 nan 8.230 nan 0.000 0.466 147 E N 0.832 121.056 120.200 0.039 0.000 2.181 147 E HA -0.325 4.029 4.350 0.007 0.000 0.225 147 E C 0.326 176.943 176.600 0.029 0.000 1.073 147 E CA 2.317 58.736 56.400 0.032 0.000 0.916 147 E CB -0.514 29.203 29.700 0.027 0.000 0.793 147 E HN 0.695 nan 8.360 nan 0.000 0.472 148 D N -0.345 120.072 120.400 0.028 0.000 2.587 148 D HA 0.362 5.007 4.640 0.007 0.000 0.233 148 D C 0.484 176.803 176.300 0.031 0.000 1.213 148 D CA 0.746 54.763 54.000 0.027 0.000 0.827 148 D CB 0.585 41.399 40.800 0.023 0.000 1.006 148 D HN 0.470 nan 8.370 nan 0.000 0.490 149 G N 0.631 109.453 108.800 0.036 0.000 2.176 149 G HA2 -0.279 3.685 3.960 0.007 0.000 0.232 149 G HA3 -0.279 3.685 3.960 0.007 0.000 0.232 149 G C 0.139 175.060 174.900 0.035 0.000 0.986 149 G CA -0.588 44.536 45.100 0.040 0.000 0.643 149 G HN 0.313 nan 8.290 nan 0.000 0.522 150 E N 0.561 120.780 120.200 0.032 0.000 2.415 150 E HA 0.411 4.765 4.350 0.007 0.000 0.260 150 E C 0.496 177.115 176.600 0.031 0.000 1.016 150 E CA 0.044 56.460 56.400 0.026 0.000 0.924 150 E CB 1.366 31.080 29.700 0.024 0.000 0.961 150 E HN 0.210 nan 8.360 nan 0.000 0.459 151 V N 4.938 124.865 119.914 0.022 0.000 2.465 151 V HA 0.202 4.326 4.120 0.007 0.000 0.279 151 V C -0.073 176.037 176.094 0.027 0.000 1.045 151 V CA -0.463 61.854 62.300 0.028 0.000 0.938 151 V CB 0.914 32.742 31.823 0.007 0.000 0.986 151 V HN 0.522 nan 8.190 nan 0.000 0.467 152 I N 5.591 126.187 120.570 0.043 0.000 2.433 152 I HA 0.464 4.639 4.170 0.007 0.000 0.292 152 I C -0.225 175.918 176.117 0.043 0.000 1.001 152 I CA -0.298 61.024 61.300 0.038 0.000 1.119 152 I CB 1.775 39.799 38.000 0.040 0.000 1.289 152 I HN 0.385 nan 8.210 nan 0.000 0.438 153 L N 5.263 126.507 121.223 0.034 0.000 2.309 153 L HA 0.410 4.754 4.340 0.007 0.000 0.282 153 L C -0.265 176.628 176.870 0.038 0.000 1.036 153 L CA -0.751 54.114 54.840 0.041 0.000 0.806 153 L CB 0.863 42.941 42.059 0.031 0.000 1.220 153 L HN 0.597 nan 8.230 nan 0.000 0.429 154 D N 1.763 122.189 120.400 0.044 0.000 2.956 154 D HA -0.142 4.502 4.640 0.007 0.000 0.240 154 D C 0.093 176.402 176.300 0.015 0.000 1.141 154 D CA 0.829 54.850 54.000 0.034 0.000 0.820 154 D CB -0.123 40.706 40.800 0.047 0.000 0.988 154 D HN 0.751 nan 8.370 nan 0.000 0.417 155 T N -0.172 114.378 114.554 -0.007 0.000 2.900 155 T HA 0.427 4.781 4.350 0.007 0.000 0.307 155 T C 0.938 175.619 174.700 -0.033 0.000 1.065 155 T CA -0.396 61.686 62.100 -0.030 0.000 1.105 155 T CB 1.241 70.060 68.868 -0.083 0.000 0.979 155 T HN 0.430 nan 8.240 nan 0.000 0.544 156 N N 1.067 119.754 118.700 -0.023 0.000 2.593 156 N HA 0.239 4.984 4.740 0.007 0.000 0.304 156 N C 0.923 176.420 175.510 -0.023 0.000 1.296 156 N CA -1.112 51.930 53.050 -0.014 0.000 0.950 156 N CB 0.544 39.030 38.487 -0.001 0.000 1.127 156 N HN 0.705 nan 8.380 nan 0.000 0.587 157 K N -1.144 119.253 120.400 -0.005 0.000 2.097 157 K HA 0.027 4.352 4.320 0.007 0.000 0.205 157 K C 1.700 178.302 176.600 0.003 0.000 1.050 157 K CA 1.082 57.369 56.287 0.000 0.000 0.938 157 K CB -0.461 32.048 32.500 0.015 0.000 0.718 157 K HN 0.572 nan 8.250 nan 0.000 0.442 158 A N 1.304 124.127 122.820 0.005 0.000 1.898 158 A HA -0.158 4.166 4.320 0.007 0.000 0.216 158 A C 1.737 179.329 177.584 0.013 0.000 1.181 158 A CA 1.559 53.603 52.037 0.011 0.000 0.620 158 A CB -0.387 18.620 19.000 0.010 0.000 0.819 158 A HN 0.432 nan 8.150 nan 0.000 0.442 159 E N -0.390 119.813 120.200 0.005 0.000 2.274 159 E HA -0.123 4.232 4.350 0.007 0.000 0.194 159 E C 1.734 178.340 176.600 0.011 0.000 0.996 159 E CA 0.914 57.320 56.400 0.011 0.000 0.840 159 E CB -0.051 29.651 29.700 0.004 0.000 0.772 159 E HN 0.723 nan 8.360 nan 0.000 0.491 160 E N 0.383 120.571 120.200 -0.020 0.000 2.299 160 E HA -0.159 4.196 4.350 0.007 0.000 0.193 160 E C 1.845 178.483 176.600 0.064 0.000 0.998 160 E CA 0.479 56.856 56.400 -0.039 0.000 0.851 160 E CB 0.161 29.780 29.700 -0.136 0.000 0.795 160 E HN 0.092 nan 8.360 nan 0.000 0.492 161 Q N 0.414 120.243 119.800 0.049 0.000 2.425 161 Q HA -0.042 4.302 4.340 0.007 0.000 0.204 161 Q C 1.575 177.611 176.000 0.061 0.000 0.933 161 Q CA 0.829 56.667 55.803 0.057 0.000 0.939 161 Q CB 0.403 29.163 28.738 0.038 0.000 1.044 161 Q HN 0.191 nan 8.270 nan 0.000 0.513 162 Q N -0.785 119.053 119.800 0.064 0.000 2.263 162 Q HA 0.153 4.498 4.340 0.007 0.000 0.196 162 Q C -0.213 175.835 176.000 0.080 0.000 0.965 162 Q CA -0.095 55.744 55.803 0.059 0.000 0.851 162 Q CB 0.352 29.117 28.738 0.046 0.000 0.948 162 Q HN 0.229 nan 8.270 nan 0.000 0.516 163 L N 1.146 122.435 121.223 0.109 0.000 2.474 163 L HA -0.030 4.315 4.340 0.007 0.000 0.259 163 L C 1.141 178.097 176.870 0.144 0.000 1.232 163 L CA 1.154 56.075 54.840 0.135 0.000 0.821 163 L CB 0.220 42.389 42.059 0.182 0.000 1.108 163 L HN 0.023 nan 8.230 nan 0.000 0.495 164 K N -0.787 119.674 120.400 0.102 0.000 2.380 164 K HA 0.267 4.591 4.320 0.007 0.000 0.198 164 K C -0.402 176.184 176.600 -0.023 0.000 1.070 164 K CA 0.146 56.458 56.287 0.040 0.000 1.040 164 K CB 0.684 33.197 32.500 0.021 0.000 0.903 164 K HN 0.622 nan 8.250 nan 0.000 0.549 165 S N 0.574 116.289 115.700 0.025 0.000 2.536 165 S HA 0.679 5.153 4.470 0.007 0.000 0.287 165 S C -0.888 173.764 174.600 0.087 0.000 1.101 165 S CA -0.821 57.353 58.200 -0.044 0.000 0.950 165 S CB 1.271 64.481 63.200 0.017 0.000 1.056 165 S HN 0.261 nan 8.310 nan 0.000 0.481 166 F N -1.096 118.884 119.950 0.050 0.000 2.799 166 F HA 0.859 5.391 4.527 0.009 0.000 0.316 166 F C -1.355 174.466 175.800 0.035 0.000 1.155 166 F CA -1.384 56.648 58.000 0.053 0.000 0.916 166 F CB 0.591 39.624 39.000 0.055 0.000 1.294 166 F HN 0.720 nan 8.300 nan 0.000 0.447 167 A N 0.301 123.348 122.820 0.378 0.000 2.449 167 A HA 0.684 5.009 4.320 0.007 0.000 0.302 167 A C -2.040 175.710 177.584 0.277 0.000 1.048 167 A CA -0.723 51.454 52.037 0.234 0.000 0.708 167 A CB 0.945 20.080 19.000 0.224 0.000 1.274 167 A HN 0.970 nan 8.150 nan 0.000 0.410 168 H N 1.749 120.949 119.070 0.218 0.000 2.690 168 H HA 0.481 5.041 4.556 0.008 0.000 0.289 168 H C -0.741 174.596 175.328 0.015 0.000 1.089 168 H CA -0.307 55.808 56.048 0.112 0.000 1.299 168 H CB 0.749 30.575 29.762 0.107 0.000 1.405 168 H HN 0.465 nan 8.280 nan 0.000 0.463 169 L N 3.892 125.157 121.223 0.070 0.000 2.325 169 L HA 0.488 4.833 4.340 0.007 0.000 0.278 169 L C -0.353 176.304 176.870 -0.356 0.000 1.023 169 L CA -1.088 53.614 54.840 -0.230 0.000 0.811 169 L CB 1.957 43.781 42.059 -0.392 0.000 1.249 169 L HN 0.352 nan 8.230 nan 0.000 0.431 170 V N 2.734 122.345 119.914 -0.505 0.000 2.482 170 V HA 0.534 4.659 4.120 0.007 0.000 0.295 170 V C -1.095 174.751 176.094 -0.413 0.000 1.026 170 V CA -0.262 61.841 62.300 -0.329 0.000 0.856 170 V CB 1.344 33.097 31.823 -0.117 0.000 1.001 170 V HN 0.499 nan 8.190 nan 0.000 0.424 171 F N 6.904 126.840 119.950 -0.023 0.000 2.422 171 F HA 0.765 5.300 4.527 0.012 0.000 0.333 171 F C -2.164 173.598 175.800 -0.064 0.000 1.095 171 F CA -2.656 55.319 58.000 -0.043 0.000 1.038 171 F CB 1.629 40.606 39.000 -0.039 0.000 1.156 171 F HN 0.339 nan 8.300 nan 0.000 0.483 172 P HA 0.291 nan 4.420 nan 0.000 0.284 172 P C -1.192 176.077 177.300 -0.051 0.000 1.253 172 P CA -0.378 62.608 63.100 -0.189 0.000 0.800 172 P CB 1.056 32.447 31.700 -0.514 0.000 0.961 195 I N -0.157 120.361 120.570 -0.087 0.000 2.558 195 I HA 0.167 4.341 4.170 0.007 0.000 0.229 195 I C 0.773 176.874 176.117 -0.027 0.000 1.060 195 I CA 1.358 62.639 61.300 -0.031 0.000 1.396 195 I CB -0.077 37.924 38.000 0.002 0.000 1.207 195 I HN 0.875 nan 8.210 nan 0.000 0.423 196 T N -1.087 113.438 114.554 -0.048 0.000 2.908 196 T HA 0.597 4.951 4.350 0.007 0.000 0.290 196 T C -0.520 174.152 174.700 -0.047 0.000 1.034 196 T CA -0.671 61.413 62.100 -0.027 0.000 1.010 196 T CB 2.028 70.895 68.868 -0.002 0.000 1.068 196 T HN 0.343 nan 8.240 nan 0.000 0.481 197 S N 1.743 117.443 115.700 -0.001 0.000 2.575 197 S HA 0.674 5.148 4.470 0.007 0.000 0.278 197 S C -1.082 173.532 174.600 0.023 0.000 1.139 197 S CA -0.951 57.269 58.200 0.033 0.000 0.954 197 S CB 1.256 64.529 63.200 0.122 0.000 1.054 197 S HN 1.178 nan 8.310 nan 0.000 0.483 198 I N 3.636 124.222 120.570 0.027 0.000 2.478 198 I HA 0.639 4.813 4.170 0.007 0.000 0.287 198 I C -0.500 175.498 176.117 -0.198 0.000 1.042 198 I CA -0.235 61.011 61.300 -0.089 0.000 1.067 198 I CB 2.028 40.002 38.000 -0.043 0.000 1.233 198 I HN 0.945 nan 8.210 nan 0.000 0.431 199 T N 2.814 117.176 114.554 -0.320 0.000 2.925 199 T HA 0.566 4.920 4.350 0.007 0.000 0.285 199 T C -0.589 173.747 174.700 -0.607 0.000 1.021 199 T CA -0.580 61.324 62.100 -0.326 0.000 1.042 199 T CB 1.364 70.101 68.868 -0.218 0.000 1.037 199 T HN 0.570 nan 8.240 nan 0.000 0.481 200 H N 0.435 119.252 119.070 -0.421 0.000 2.823 200 H HA 0.572 5.132 4.556 0.007 0.000 0.332 200 H C 0.794 175.745 175.328 -0.629 0.000 0.980 200 H CA 0.109 55.828 56.048 -0.548 0.000 1.286 200 H CB 1.182 30.504 29.762 -0.735 0.000 1.541 200 H HN 1.351 nan 8.280 nan 0.000 0.521 201 G N 0.993 109.635 108.800 -0.265 0.000 2.685 201 G HA2 -0.216 3.748 3.960 0.007 0.000 0.387 201 G HA3 -0.216 3.748 3.960 0.007 0.000 0.387 201 G C -0.670 174.135 174.900 -0.159 0.000 1.324 201 G CA -0.447 44.528 45.100 -0.209 0.000 0.878 201 G HN 0.558 nan 8.290 nan 0.000 0.527 202 V N 0.184 120.036 119.914 -0.105 0.000 2.617 202 V HA 0.492 4.616 4.120 0.007 0.000 0.304 202 V C 0.548 176.604 176.094 -0.064 0.000 1.040 202 V CA 1.694 63.952 62.300 -0.071 0.000 1.149 202 V CB 0.920 32.719 31.823 -0.040 0.000 0.914 202 V HN 1.429 nan 8.190 nan 0.000 0.487 203 M N 7.267 126.832 119.600 -0.057 0.000 2.210 203 M HA 0.387 4.872 4.480 0.007 0.000 0.235 203 M C -0.117 176.175 176.300 -0.013 0.000 0.974 203 M CA -0.180 55.102 55.300 -0.029 0.000 1.043 203 M CB 1.519 34.081 32.600 -0.062 0.000 2.331 203 M HN 0.792 nan 8.290 nan 0.000 0.452 204 S N 1.506 117.219 115.700 0.022 0.000 2.580 204 S HA 0.149 4.623 4.470 0.007 0.000 0.266 204 S C 0.891 175.541 174.600 0.083 0.000 1.354 204 S CA 0.140 58.362 58.200 0.037 0.000 1.008 204 S CB 0.787 64.014 63.200 0.046 0.000 0.898 204 S HN 0.840 nan 8.310 nan 0.000 0.555 205 E N 0.484 120.735 120.200 0.086 0.000 2.204 205 E HA -0.166 4.188 4.350 0.007 0.000 0.194 205 E C 1.332 178.055 176.600 0.204 0.000 0.989 205 E CA 1.202 57.693 56.400 0.152 0.000 0.824 205 E CB -0.079 29.681 29.700 0.099 0.000 0.756 205 E HN 0.821 nan 8.360 nan 0.000 0.477 206 E N 0.852 121.143 120.200 0.152 0.000 2.046 206 E HA -0.149 4.205 4.350 0.007 0.000 0.190 206 E C 1.725 178.434 176.600 0.183 0.000 0.982 206 E CA 1.243 57.747 56.400 0.173 0.000 0.800 206 E CB -0.124 29.647 29.700 0.118 0.000 0.756 206 E HN 0.216 nan 8.360 nan 0.000 0.449 207 D N -0.010 120.477 120.400 0.144 0.000 2.106 207 D HA -0.209 4.435 4.640 0.007 0.000 0.191 207 D C 1.784 178.184 176.300 0.167 0.000 0.997 207 D CA 1.081 55.157 54.000 0.127 0.000 0.834 207 D CB -0.506 40.358 40.800 0.106 0.000 0.956 207 D HN 0.157 nan 8.370 nan 0.000 0.448 208 Y N 0.469 120.811 120.300 0.069 0.000 2.151 208 Y HA -0.269 4.286 4.550 0.008 0.000 0.284 208 Y C 2.156 178.125 175.900 0.116 0.000 1.166 208 Y CA 1.296 59.440 58.100 0.073 0.000 1.163 208 Y CB -0.744 37.754 38.460 0.063 0.000 0.974 208 Y HN -0.004 nan 8.280 nan 0.000 0.511 209 F N -0.245 119.682 119.950 -0.038 0.000 2.186 209 F HA -0.079 4.453 4.527 0.009 0.000 0.299 209 F C 2.669 178.426 175.800 -0.072 0.000 1.090 209 F CA 1.666 59.593 58.000 -0.121 0.000 1.307 209 F CB -1.085 37.895 39.000 -0.035 0.000 1.019 209 F HN 0.059 nan 8.300 nan 0.000 0.489 210 S N -0.491 115.036 115.700 -0.288 0.000 2.370 210 S HA -0.232 4.242 4.470 0.007 0.000 0.226 210 S C 2.366 176.795 174.600 -0.284 0.000 1.033 210 S CA 1.739 59.725 58.200 -0.356 0.000 1.011 210 S CB -1.101 62.036 63.200 -0.106 0.000 0.852 210 S HN 0.592 nan 8.310 nan 0.000 0.457 211 C N 2.066 121.276 119.300 -0.150 0.000 2.413 211 C HA -0.048 4.417 4.460 0.007 0.000 0.276 211 C C 2.525 177.469 174.990 -0.077 0.000 1.236 211 C CA 0.918 59.897 59.018 -0.064 0.000 1.735 211 C CB -1.533 26.223 27.740 0.026 0.000 2.031 211 C HN 0.824 nan 8.230 nan 0.000 0.474 212 I N 0.418 120.875 120.570 -0.188 0.000 2.252 212 I HA -0.142 4.032 4.170 0.007 0.000 0.245 212 I C 2.472 178.538 176.117 -0.085 0.000 1.102 212 I CA 2.116 63.377 61.300 -0.065 0.000 1.385 212 I CB -1.124 36.773 38.000 -0.171 0.000 1.064 212 I HN 0.441 nan 8.210 nan 0.000 0.414 213 E N 2.033 121.998 120.200 -0.392 0.000 2.058 213 E HA -0.323 4.031 4.350 0.007 0.000 0.194 213 E C 2.364 178.820 176.600 -0.240 0.000 0.997 213 E CA 1.623 57.770 56.400 -0.423 0.000 0.801 213 E CB -0.092 29.077 29.700 -0.884 0.000 0.746 213 E HN 0.414 nan 8.360 nan 0.000 0.450 214 R N 0.067 120.440 120.500 -0.212 0.000 2.062 214 R HA -0.031 4.313 4.340 0.007 0.000 0.231 214 R C 2.451 178.683 176.300 -0.114 0.000 1.136 214 R CA 1.889 57.910 56.100 -0.131 0.000 0.948 214 R CB -1.135 29.111 30.300 -0.090 0.000 0.845 214 R HN 0.301 nan 8.270 nan 0.000 0.430 215 G N 0.889 109.659 108.800 -0.049 0.000 2.446 215 G HA2 -0.293 3.671 3.960 0.007 0.000 0.217 215 G HA3 -0.293 3.671 3.960 0.007 0.000 0.217 215 G C 1.335 175.898 174.900 -0.562 0.000 1.168 215 G CA 1.006 46.071 45.100 -0.058 0.000 0.771 215 G HN 0.329 nan 8.290 nan 0.000 0.551 216 L N 1.433 122.270 121.223 -0.642 0.000 1.971 216 L HA -0.035 4.309 4.340 0.007 0.000 0.215 216 L C 3.058 179.657 176.870 -0.451 0.000 1.072 216 L CA 2.604 56.976 54.840 -0.781 0.000 0.758 216 L CB -0.693 41.190 42.059 -0.293 0.000 0.889 216 L HN 0.241 nan 8.230 nan 0.000 0.433 217 A N -1.313 121.352 122.820 -0.258 0.000 2.172 217 A HA 0.073 4.398 4.320 0.007 0.000 0.216 217 A C 2.245 179.744 177.584 -0.143 0.000 1.154 217 A CA 1.443 53.384 52.037 -0.160 0.000 0.701 217 A CB -0.870 18.066 19.000 -0.106 0.000 0.789 217 A HN 0.605 nan 8.150 nan 0.000 0.465 218 A N -0.063 122.650 122.820 -0.179 0.000 1.997 218 A HA 0.114 4.438 4.320 0.007 0.000 0.212 218 A C 2.352 179.857 177.584 -0.131 0.000 1.178 218 A CA 1.351 53.318 52.037 -0.117 0.000 0.698 218 A CB -0.687 18.262 19.000 -0.086 0.000 0.842 218 A HN 0.840 nan 8.150 nan 0.000 0.458 219 S N 1.183 116.726 115.700 -0.261 0.000 2.400 219 S HA -0.215 4.259 4.470 0.007 0.000 0.232 219 S C 2.085 176.619 174.600 -0.109 0.000 1.025 219 S CA 1.808 59.867 58.200 -0.235 0.000 0.993 219 S CB -1.057 61.857 63.200 -0.478 0.000 0.808 219 S HN 0.977 nan 8.310 nan 0.000 0.478 220 S N 2.327 117.969 115.700 -0.096 0.000 2.420 220 S HA -0.153 4.321 4.470 0.007 0.000 0.237 220 S C 1.914 176.540 174.600 0.043 0.000 1.023 220 S CA 0.910 59.097 58.200 -0.022 0.000 0.991 220 S CB -0.604 62.581 63.200 -0.024 0.000 0.792 220 S HN 0.598 nan 8.310 nan 0.000 0.488 221 R N 0.508 121.039 120.500 0.052 0.000 2.075 221 R HA 0.127 4.471 4.340 0.007 0.000 0.232 221 R C 2.294 178.728 176.300 0.223 0.000 1.126 221 R CA 1.737 57.931 56.100 0.156 0.000 0.963 221 R CB -0.489 29.918 30.300 0.179 0.000 0.858 221 R HN 0.506 nan 8.270 nan 0.000 0.435 222 I N 0.396 120.988 120.570 0.037 0.000 2.286 222 I HA -0.234 3.941 4.170 0.007 0.000 0.245 222 I C 2.480 178.704 176.117 0.179 0.000 1.104 222 I CA 1.355 62.619 61.300 -0.061 0.000 1.397 222 I CB -0.282 37.621 38.000 -0.161 0.000 1.072 222 I HN 0.199 nan 8.210 nan 0.000 0.417 223 S N -0.023 115.751 115.700 0.122 0.000 2.406 223 S HA -0.139 4.336 4.470 0.007 0.000 0.228 223 S C 1.557 176.251 174.600 0.158 0.000 1.020 223 S CA 0.934 59.212 58.200 0.130 0.000 0.965 223 S CB -0.380 62.866 63.200 0.075 0.000 0.798 223 S HN 0.320 nan 8.310 nan 0.000 0.488 224 D N 0.874 121.378 120.400 0.173 0.000 2.178 224 D HA 0.004 4.648 4.640 0.007 0.000 0.201 224 D C 1.378 177.825 176.300 0.245 0.000 0.980 224 D CA 0.680 54.783 54.000 0.172 0.000 0.842 224 D CB -0.430 40.464 40.800 0.156 0.000 0.948 224 D HN 0.463 nan 8.370 nan 0.000 0.472 225 F N 0.971 121.034 119.950 0.188 0.000 2.084 225 F HA -0.075 4.430 4.527 -0.038 0.000 0.296 225 F C 2.302 178.220 175.800 0.198 0.000 1.111 225 F CA 1.174 59.317 58.000 0.238 0.000 1.224 225 F CB -0.324 38.961 39.000 0.474 0.000 0.991 225 F HN -0.173 nan 8.300 nan 0.000 0.471 226 M N -0.255 119.470 119.600 0.209 0.000 2.108 226 M HA -0.216 4.269 4.480 0.007 0.000 0.261 226 M C 2.171 178.485 176.300 0.024 0.000 1.066 226 M CA 1.593 56.944 55.300 0.084 0.000 1.107 226 M CB -0.421 32.267 32.600 0.147 0.000 1.356 226 M HN 0.006 nan 8.290 nan 0.000 0.406 227 R N -0.808 119.726 120.500 0.057 0.000 2.153 227 R HA 0.038 4.383 4.340 0.007 0.000 0.218 227 R C 1.584 177.895 176.300 0.019 0.000 1.072 227 R CA 1.176 57.301 56.100 0.041 0.000 0.990 227 R CB -0.234 30.099 30.300 0.055 0.000 0.889 227 R HN 0.399 nan 8.270 nan 0.000 0.452 228 T N -0.736 113.823 114.554 0.008 0.000 3.571 228 T HA 0.027 4.381 4.350 0.007 0.000 0.217 228 T C 1.706 176.373 174.700 -0.056 0.000 0.925 228 T CA 0.655 62.753 62.100 -0.003 0.000 1.376 228 T CB -0.430 68.456 68.868 0.029 0.000 1.375 228 T HN 0.049 nan 8.240 nan 0.000 0.404 229 T N 3.382 117.884 114.554 -0.087 0.000 2.649 229 T HA -0.071 4.283 4.350 0.007 0.000 0.268 229 T C 1.636 176.191 174.700 -0.241 0.000 1.036 229 T CA 1.214 63.220 62.100 -0.157 0.000 1.157 229 T CB -0.631 68.129 68.868 -0.179 0.000 0.861 229 T HN 0.178 nan 8.240 nan 0.000 0.445 230 L N 0.743 121.749 121.223 -0.363 0.000 2.693 230 L HA 0.151 4.495 4.340 0.007 0.000 0.242 230 L C 0.994 177.806 176.870 -0.097 0.000 1.157 230 L CA 0.491 55.167 54.840 -0.274 0.000 0.929 230 L CB -0.384 41.497 42.059 -0.296 0.000 1.103 230 L HN 0.352 nan 8.230 nan 0.000 0.430 231 Q N 0.000 119.761 119.800 -0.065 0.000 2.315 231 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 231 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 231 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 231 Q HN 0.000 nan 8.270 nan 0.000 0.481