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 1uwg_1_Y DATA FIRST_RESID 3 DATA SEQUENCE QLLESGPELV EPGASVKVSc KASAYSITDF NIYWVKQSHG KNLEWIGGIP DATA SEQUENCE HNGGPVYNQK FNGKATLTVD KSSSTAFMHL NSLTSEDSAV YYcAIFYFDY DATA SEQUENCE WGPGTTVTVS SASTKGPSVF PLAPXXXXXX XXTAALGcLV KDYFPEPVTV DATA SEQUENCE SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ TYIcNVNHKP DATA SEQUENCE SNTKVDKKVE PKS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.982 176.000 -0.030 0.000 1.003 3 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 3 Q CB 0.000 28.697 28.738 -0.068 0.000 1.108 4 L N 1.358 122.568 121.223 -0.021 0.000 2.362 4 L HA 0.646 4.986 4.340 -0.000 0.000 0.271 4 L C -0.616 176.243 176.870 -0.018 0.000 1.002 4 L CA -0.497 54.327 54.840 -0.027 0.000 0.818 4 L CB 1.783 43.817 42.059 -0.041 0.000 1.298 4 L HN 0.003 nan 8.230 nan 0.000 0.420 5 L N 1.211 122.420 121.223 -0.023 0.000 2.334 5 L HA 0.728 5.068 4.340 -0.000 0.000 0.270 5 L C -0.299 176.566 176.870 -0.008 0.000 1.018 5 L CA -0.648 54.186 54.840 -0.011 0.000 0.811 5 L CB 1.620 43.673 42.059 -0.009 0.000 1.271 5 L HN 0.562 nan 8.230 nan 0.000 0.443 6 E N -0.316 119.890 120.200 0.011 0.000 2.413 6 E HA 0.337 4.687 4.350 -0.000 0.000 0.277 6 E C -1.188 175.437 176.600 0.042 0.000 0.958 6 E CA -0.671 55.752 56.400 0.038 0.000 0.779 6 E CB 2.480 32.206 29.700 0.043 0.000 1.278 6 E HN 0.735 nan 8.360 nan 0.000 0.456 7 S N 0.054 115.794 115.700 0.066 0.000 2.580 7 S HA 0.326 4.795 4.470 -0.000 0.000 0.266 7 S C 0.711 175.326 174.600 0.025 0.000 1.354 7 S CA -0.355 57.873 58.200 0.047 0.000 1.008 7 S CB 0.847 64.082 63.200 0.059 0.000 0.898 7 S HN 0.600 nan 8.310 nan 0.000 0.555 8 G N 0.677 109.481 108.800 0.006 0.000 2.653 8 G HA2 0.489 4.449 3.960 -0.000 0.000 0.265 8 G HA3 0.489 4.449 3.960 -0.000 0.000 0.265 8 G C -2.504 172.383 174.900 -0.020 0.000 1.237 8 G CA -1.566 43.525 45.100 -0.014 0.000 0.946 8 G HN 0.662 nan 8.290 nan 0.000 0.522 9 P HA 0.133 nan 4.420 nan 0.000 0.269 9 P C -0.664 176.611 177.300 -0.041 0.000 1.217 9 P CA 0.304 63.375 63.100 -0.048 0.000 0.783 9 P CB 0.824 32.473 31.700 -0.085 0.000 0.898 10 E N 0.691 120.874 120.200 -0.028 0.000 2.293 10 E HA 0.445 4.795 4.350 -0.000 0.000 0.270 10 E C -1.043 175.554 176.600 -0.004 0.000 0.879 10 E CA -0.883 55.508 56.400 -0.015 0.000 0.756 10 E CB 2.258 31.952 29.700 -0.010 0.000 1.208 10 E HN 0.246 nan 8.360 nan 0.000 0.428 11 L N 2.742 123.976 121.223 0.018 0.000 2.345 11 L HA 0.422 4.761 4.340 -0.000 0.000 0.274 11 L C -1.322 175.589 176.870 0.068 0.000 0.999 11 L CA -0.880 53.998 54.840 0.063 0.000 0.849 11 L CB 1.421 43.546 42.059 0.110 0.000 1.220 11 L HN 0.294 nan 8.230 nan 0.000 0.422 12 V N 4.074 124.030 119.914 0.069 0.000 2.487 12 V HA 0.591 4.711 4.120 -0.000 0.000 0.298 12 V C -0.081 176.049 176.094 0.061 0.000 1.028 12 V CA -0.505 61.825 62.300 0.049 0.000 0.860 12 V CB 1.742 33.574 31.823 0.015 0.000 0.991 12 V HN 0.850 nan 8.190 nan 0.000 0.427 13 E N 7.359 127.589 120.200 0.050 0.000 2.442 13 E HA 0.261 4.610 4.350 -0.000 0.000 0.262 13 E C -2.457 174.163 176.600 0.033 0.000 1.004 13 E CA -0.977 55.450 56.400 0.044 0.000 0.928 13 E CB 0.656 30.375 29.700 0.031 0.000 0.937 13 E HN 0.644 nan 8.360 nan 0.000 0.446 14 P HA 0.007 nan 4.420 nan 0.000 0.265 14 P C 0.558 177.865 177.300 0.013 0.000 1.187 14 P CA 1.355 64.470 63.100 0.026 0.000 0.766 14 P CB 0.612 32.327 31.700 0.026 0.000 0.820 15 G N 1.212 110.015 108.800 0.005 0.000 2.347 15 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.247 15 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.247 15 G C 0.673 175.568 174.900 -0.009 0.000 1.037 15 G CA 0.308 45.406 45.100 -0.002 0.000 0.622 15 G HN 0.858 nan 8.290 nan 0.000 0.521 16 A N -0.245 122.572 122.820 -0.005 0.000 2.307 16 A HA 0.725 5.045 4.320 -0.000 0.000 0.271 16 A C 0.858 178.421 177.584 -0.034 0.000 1.188 16 A CA 1.469 53.501 52.037 -0.009 0.000 0.810 16 A CB 0.353 19.354 19.000 0.001 0.000 1.123 16 A HN 1.400 nan 8.150 nan 0.000 0.509 17 S N -2.843 112.837 115.700 -0.033 0.000 2.634 17 S HA 0.665 5.135 4.470 -0.000 0.000 0.296 17 S C -1.431 173.124 174.600 -0.075 0.000 1.104 17 S CA -0.248 57.902 58.200 -0.083 0.000 0.920 17 S CB 1.631 64.839 63.200 0.013 0.000 1.111 17 S HN 1.555 nan 8.310 nan 0.000 0.493 18 V N 2.787 122.610 119.914 -0.153 0.000 2.852 18 V HA 0.537 4.657 4.120 -0.000 0.000 0.300 18 V C -1.538 174.500 176.094 -0.094 0.000 1.205 18 V CA -0.568 61.674 62.300 -0.098 0.000 0.940 18 V CB 1.938 33.687 31.823 -0.123 0.000 1.047 18 V HN 0.841 nan 8.190 nan 0.000 0.429 19 K N 4.717 125.118 120.400 0.002 0.000 2.307 19 K HA 0.752 5.072 4.320 -0.000 0.000 0.263 19 K C -1.136 175.461 176.600 -0.005 0.000 0.973 19 K CA -0.477 55.824 56.287 0.023 0.000 0.846 19 K CB 1.947 34.478 32.500 0.052 0.000 1.100 19 K HN 0.570 nan 8.250 nan 0.000 0.438 20 V N 2.371 122.245 119.914 -0.067 0.000 2.713 20 V HA 0.382 4.502 4.120 -0.000 0.000 0.307 20 V C -0.275 175.882 176.094 0.104 0.000 1.052 20 V CA -0.617 61.674 62.300 -0.016 0.000 0.967 20 V CB 1.905 33.672 31.823 -0.094 0.000 1.019 20 V HN 0.884 nan 8.190 nan 0.000 0.459 21 S N 1.537 117.345 115.700 0.179 0.000 2.566 21 S HA 0.703 5.173 4.470 -0.000 0.000 0.298 21 S C -0.794 173.913 174.600 0.178 0.000 1.083 21 S CA -0.727 57.568 58.200 0.157 0.000 0.978 21 S CB 1.840 65.122 63.200 0.137 0.000 1.073 21 S HN 0.925 nan 8.310 nan 0.000 0.491 22 c N 2.048 120.695 118.600 0.079 0.000 2.551 22 c HA 0.823 5.393 4.570 -0.000 0.000 0.332 22 c C -1.060 172.979 174.090 -0.085 0.000 1.139 22 c CA -0.364 55.972 56.329 0.012 0.000 1.328 22 c CB 0.319 42.798 42.510 -0.052 0.000 1.903 22 c HN 1.093 nan 8.230 nan 0.000 0.459 23 K N 4.475 124.833 120.400 -0.071 0.000 2.523 23 K HA 0.759 5.079 4.320 -0.000 0.000 0.257 23 K C -0.741 175.830 176.600 -0.048 0.000 0.932 23 K CA -0.243 56.002 56.287 -0.070 0.000 0.812 23 K CB 1.920 34.384 32.500 -0.060 0.000 1.326 23 K HN 0.923 nan 8.250 nan 0.000 0.433 24 A N 2.151 124.947 122.820 -0.039 0.000 2.354 24 A HA 0.317 4.637 4.320 -0.000 0.000 0.269 24 A C 0.669 178.241 177.584 -0.020 0.000 1.109 24 A CA -0.253 51.771 52.037 -0.021 0.000 0.800 24 A CB 0.990 19.993 19.000 0.004 0.000 1.045 24 A HN 0.873 nan 8.150 nan 0.000 0.489 25 S N 1.406 117.095 115.700 -0.018 0.000 2.344 25 S HA -0.031 4.439 4.470 -0.000 0.000 0.217 25 S C 1.729 176.320 174.600 -0.014 0.000 1.033 25 S CA 1.721 59.911 58.200 -0.016 0.000 1.017 25 S CB -0.161 63.029 63.200 -0.018 0.000 0.941 25 S HN 1.157 nan 8.310 nan 0.000 0.430 26 A N -1.004 121.809 122.820 -0.013 0.000 2.470 26 A HA 0.610 4.930 4.320 -0.000 0.000 0.251 26 A C 0.125 177.708 177.584 -0.002 0.000 1.245 26 A CA -0.097 51.934 52.037 -0.009 0.000 0.932 26 A CB -0.151 18.842 19.000 -0.011 0.000 1.037 26 A HN 0.592 nan 8.150 nan 0.000 0.522 27 Y N -2.055 118.249 120.300 0.007 0.000 2.609 27 Y HA 0.717 5.267 4.550 -0.000 0.000 0.342 27 Y C 0.142 176.040 175.900 -0.003 0.000 1.058 27 Y CA -0.883 57.233 58.100 0.026 0.000 1.055 27 Y CB 0.697 39.222 38.460 0.108 0.000 1.292 27 Y HN 0.238 nan 8.280 nan 0.000 0.476 28 S N 1.618 117.280 115.700 -0.064 0.000 2.430 28 S HA 0.393 4.863 4.470 -0.000 0.000 0.289 28 S C 1.150 175.642 174.600 -0.180 0.000 1.143 28 S CA 0.182 58.303 58.200 -0.132 0.000 1.067 28 S CB -0.679 62.409 63.200 -0.187 0.000 0.964 28 S HN 1.187 nan 8.310 nan 0.000 0.485 29 I N 3.699 124.229 120.570 -0.065 0.000 2.546 29 I HA 0.008 4.177 4.170 -0.000 0.000 0.255 29 I C 2.089 178.153 176.117 -0.089 0.000 1.163 29 I CA 1.300 62.613 61.300 0.022 0.000 1.457 29 I CB -1.088 36.926 38.000 0.024 0.000 1.092 29 I HN 0.666 nan 8.210 nan 0.000 0.434 30 T N -0.814 113.653 114.554 -0.145 0.000 3.098 30 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 30 T C 1.008 175.581 174.700 -0.211 0.000 1.145 30 T CA 1.019 63.039 62.100 -0.133 0.000 1.092 30 T CB -0.818 67.993 68.868 -0.095 0.000 0.908 30 T HN 0.684 nan 8.240 nan 0.000 0.526 31 D N -0.353 119.784 120.400 -0.437 0.000 2.388 31 D HA 0.228 4.868 4.640 -0.000 0.000 0.221 31 D C -0.323 175.594 176.300 -0.638 0.000 1.133 31 D CA -0.687 53.003 54.000 -0.516 0.000 0.831 31 D CB -0.336 40.153 40.800 -0.518 0.000 0.962 31 D HN 0.364 nan 8.370 nan 0.000 0.502 32 F N 0.093 119.957 119.950 -0.143 0.000 2.654 32 F HA 0.394 4.921 4.527 -0.000 0.000 0.334 32 F C 0.761 176.446 175.800 -0.191 0.000 1.078 32 F CA -1.630 56.274 58.000 -0.160 0.000 0.986 32 F CB 0.456 39.438 39.000 -0.031 0.000 1.362 32 F HN -0.295 nan 8.300 nan 0.000 0.498 33 N N 1.064 119.653 118.700 -0.185 0.000 2.513 33 N HA 0.373 5.112 4.740 -0.000 0.000 0.268 33 N C -1.082 174.349 175.510 -0.132 0.000 1.180 33 N CA 0.168 52.968 53.050 -0.417 0.000 0.948 33 N CB 1.155 38.783 38.487 -1.431 0.000 1.083 33 N HN 0.320 nan 8.380 nan 0.000 0.455 34 I N 2.443 123.034 120.570 0.034 0.000 2.465 34 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 34 I C -0.627 175.640 176.117 0.250 0.000 1.014 34 I CA -0.732 60.618 61.300 0.084 0.000 1.093 34 I CB 1.117 39.139 38.000 0.036 0.000 1.267 34 I HN 0.459 nan 8.210 nan 0.000 0.431 35 Y N 2.542 122.820 120.300 -0.036 0.000 2.615 35 Y HA 0.812 5.362 4.550 -0.000 0.000 0.341 35 Y C -1.924 173.811 175.900 -0.275 0.000 1.089 35 Y CA -1.507 56.621 58.100 0.046 0.000 1.049 35 Y CB 1.160 39.822 38.460 0.336 0.000 1.296 35 Y HN 0.405 nan 8.280 nan 0.000 0.470 36 W N 1.085 122.307 121.300 -0.130 0.000 2.761 36 W HA 0.761 5.421 4.660 -0.000 0.000 0.340 36 W C -1.585 174.795 176.519 -0.233 0.000 1.072 36 W CA -0.981 56.218 57.345 -0.244 0.000 1.215 36 W CB 2.266 31.616 29.460 -0.183 0.000 1.420 36 W HN 0.452 nan 8.180 nan 0.000 0.519 37 V N 2.637 122.553 119.914 0.003 0.000 2.760 37 V HA 0.416 4.536 4.120 -0.000 0.000 0.309 37 V C -0.580 175.579 176.094 0.109 0.000 1.077 37 V CA -1.586 60.721 62.300 0.012 0.000 0.910 37 V CB 1.966 33.689 31.823 -0.166 0.000 1.008 37 V HN 0.415 nan 8.190 nan 0.000 0.424 38 K N 3.471 123.894 120.400 0.038 0.000 2.235 38 K HA 0.533 4.853 4.320 -0.000 0.000 0.266 38 K C -0.854 175.746 176.600 -0.001 0.000 0.980 38 K CA -0.510 55.706 56.287 -0.118 0.000 0.849 38 K CB 1.645 34.052 32.500 -0.156 0.000 1.098 38 K HN 0.784 nan 8.250 nan 0.000 0.445 39 Q N 2.714 122.494 119.800 -0.033 0.000 2.348 39 Q HA 0.254 4.593 4.340 -0.000 0.000 0.265 39 Q C -0.951 175.037 176.000 -0.019 0.000 0.998 39 Q CA -0.341 55.507 55.803 0.075 0.000 0.831 39 Q CB 1.392 30.289 28.738 0.264 0.000 1.251 39 Q HN 0.856 nan 8.270 nan 0.000 0.456 40 S N 1.269 116.967 115.700 -0.003 0.000 4.413 40 S HA 0.281 4.750 4.470 -0.000 0.000 0.213 40 S C -0.626 174.050 174.600 0.127 0.000 1.104 40 S CA -0.679 57.526 58.200 0.007 0.000 1.790 40 S CB -0.272 62.830 63.200 -0.163 0.000 0.973 40 S HN 0.710 nan 8.310 nan 0.000 0.757 41 H N 2.818 121.922 119.070 0.057 0.000 3.543 41 H HA 0.283 4.839 4.556 -0.000 0.000 0.187 41 H C 1.400 176.762 175.328 0.056 0.000 0.717 41 H CA 1.123 57.205 56.048 0.056 0.000 1.334 41 H CB -1.623 28.171 29.762 0.054 0.000 1.522 41 H HN 1.076 nan 8.280 nan 0.000 0.584 42 G N 3.013 111.915 108.800 0.170 0.000 2.559 42 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.282 42 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.282 42 G C -0.562 174.403 174.900 0.108 0.000 1.177 42 G CA 0.214 45.384 45.100 0.117 0.000 0.960 42 G HN 0.695 nan 8.290 nan 0.000 0.540 43 K N 0.744 121.201 120.400 0.095 0.000 2.578 43 K HA 0.639 4.959 4.320 -0.000 0.000 0.250 43 K C -0.801 175.848 176.600 0.082 0.000 0.955 43 K CA -0.344 55.998 56.287 0.091 0.000 0.825 43 K CB 1.792 34.342 32.500 0.084 0.000 1.151 43 K HN 1.208 nan 8.250 nan 0.000 0.432 44 N N 2.074 120.825 118.700 0.085 0.000 2.647 44 N HA 0.292 5.032 4.740 -0.000 0.000 0.259 44 N C -1.617 173.952 175.510 0.098 0.000 1.098 44 N CA -0.911 52.187 53.050 0.081 0.000 0.984 44 N CB 1.260 39.788 38.487 0.067 0.000 1.683 44 N HN 0.451 nan 8.380 nan 0.000 0.501 45 L N 0.805 122.105 121.223 0.129 0.000 2.322 45 L HA 0.590 4.930 4.340 -0.000 0.000 0.279 45 L C -0.191 176.801 176.870 0.204 0.000 1.036 45 L CA -0.669 54.283 54.840 0.187 0.000 0.807 45 L CB 1.524 43.732 42.059 0.249 0.000 1.226 45 L HN 0.606 nan 8.230 nan 0.000 0.433 46 E N 1.746 122.082 120.200 0.227 0.000 2.260 46 E HA 0.123 4.473 4.350 -0.000 0.000 0.266 46 E C -1.685 175.068 176.600 0.254 0.000 0.887 46 E CA -0.649 55.919 56.400 0.280 0.000 0.777 46 E CB 2.159 32.077 29.700 0.363 0.000 1.205 46 E HN 0.455 nan 8.360 nan 0.000 0.414 47 W N 5.985 127.366 121.300 0.134 0.000 2.419 47 W HA 0.211 4.871 4.660 -0.000 0.000 0.312 47 W C -0.063 176.471 176.519 0.025 0.000 1.323 47 W CA -0.032 57.374 57.345 0.103 0.000 1.293 47 W CB 0.318 29.843 29.460 0.109 0.000 1.324 47 W HN 0.670 nan 8.180 nan 0.000 0.512 48 I N 5.147 125.300 120.570 -0.695 0.000 2.400 48 I HA 0.211 4.381 4.170 -0.000 0.000 0.248 48 I C 1.524 177.020 176.117 -1.036 0.000 1.109 48 I CA 1.252 62.012 61.300 -0.900 0.000 1.425 48 I CB -0.533 37.062 38.000 -0.675 0.000 1.094 48 I HN 0.626 nan 8.210 nan 0.000 0.425 49 G N -0.682 107.243 108.800 -1.458 0.000 2.337 49 G HA2 0.453 4.413 3.960 -0.000 0.000 0.298 49 G HA3 0.453 4.413 3.960 -0.000 0.000 0.298 49 G C -1.226 173.482 174.900 -0.321 0.000 1.335 49 G CA -0.166 44.205 45.100 -1.214 0.000 0.875 49 G HN 0.384 nan 8.290 nan 0.000 0.579 50 G N -1.453 107.371 108.800 0.040 0.000 2.608 50 G HA2 0.767 4.726 3.960 -0.000 0.000 0.291 50 G HA3 0.767 4.726 3.960 -0.000 0.000 0.291 50 G C -0.821 174.156 174.900 0.128 0.000 1.425 50 G CA -0.266 44.988 45.100 0.256 0.000 0.787 50 G HN 0.849 nan 8.290 nan 0.000 0.484 51 I N -0.677 119.979 120.570 0.142 0.000 3.869 51 I HA 0.578 4.748 4.170 -0.000 0.000 0.260 51 I C -1.652 174.507 176.117 0.070 0.000 1.160 51 I CA -2.141 59.205 61.300 0.077 0.000 1.248 51 I CB 2.651 40.689 38.000 0.064 0.000 1.393 51 I HN 0.382 nan 8.210 nan 0.000 0.473 52 P HA 0.147 nan 4.420 nan 0.000 0.373 52 P C 0.410 177.811 177.300 0.168 0.000 1.219 52 P CA 0.556 63.686 63.100 0.050 0.000 1.291 52 P CB 0.859 32.545 31.700 -0.024 0.000 1.527 53 H N 0.685 119.771 119.070 0.026 0.000 2.550 53 H HA 0.444 5.000 4.556 -0.000 0.000 0.304 53 H C -0.016 175.328 175.328 0.027 0.000 1.086 53 H CA 0.298 56.365 56.048 0.033 0.000 1.089 53 H CB -0.120 29.677 29.762 0.057 0.000 1.528 53 H HN 0.165 nan 8.280 nan 0.000 0.539 54 N N -0.244 118.523 118.700 0.112 0.000 6.076 54 N HA 0.071 4.811 4.740 -0.000 0.000 0.131 54 N C 0.162 175.705 175.510 0.056 0.000 1.042 54 N CA -0.253 52.835 53.050 0.064 0.000 1.110 54 N CB -0.752 37.775 38.487 0.067 0.000 1.487 54 N HN 0.334 nan 8.380 nan 0.000 1.149 55 G N -0.026 108.799 108.800 0.042 0.000 2.238 55 G HA2 0.600 4.560 3.960 -0.000 0.000 0.234 55 G HA3 0.600 4.560 3.960 -0.000 0.000 0.234 55 G C 1.051 175.976 174.900 0.042 0.000 1.181 55 G CA 1.314 46.438 45.100 0.040 0.000 0.871 55 G HN 2.384 nan 8.290 nan 0.000 0.490 56 G N 2.680 111.504 108.800 0.039 0.000 3.326 56 G HA2 0.236 4.196 3.960 -0.000 0.000 0.681 56 G HA3 0.236 4.196 3.960 -0.000 0.000 0.681 56 G C -2.772 172.132 174.900 0.006 0.000 1.255 56 G CA -0.481 44.640 45.100 0.036 0.000 0.976 56 G HN 0.759 nan 8.290 nan 0.000 0.563 57 P HA 0.576 nan 4.420 nan 0.000 0.288 57 P C -0.131 176.996 177.300 -0.289 0.000 1.267 57 P CA -0.597 62.379 63.100 -0.207 0.000 0.815 57 P CB 1.670 33.148 31.700 -0.370 0.000 0.989 58 V N 3.933 123.731 119.914 -0.194 0.000 2.394 58 V HA 0.283 4.403 4.120 -0.000 0.000 0.282 58 V C -0.416 175.597 176.094 -0.135 0.000 1.031 58 V CA -0.376 61.911 62.300 -0.022 0.000 0.881 58 V CB -0.079 31.872 31.823 0.213 0.000 0.982 58 V HN 0.404 nan 8.190 nan 0.000 0.451 59 Y N 2.270 122.649 120.300 0.131 0.000 2.420 59 Y HA 0.396 4.946 4.550 -0.000 0.000 0.334 59 Y C 0.681 176.641 175.900 0.099 0.000 1.094 59 Y CA -1.064 57.046 58.100 0.018 0.000 1.126 59 Y CB 1.215 39.697 38.460 0.038 0.000 1.217 59 Y HN 0.552 nan 8.280 nan 0.000 0.462 60 N N 1.858 120.674 118.700 0.194 0.000 2.430 60 N HA 0.061 4.800 4.740 -0.000 0.000 0.265 60 N C 0.909 176.610 175.510 0.319 0.000 1.100 60 N CA 0.606 53.854 53.050 0.331 0.000 0.961 60 N CB 1.556 40.255 38.487 0.353 0.000 1.075 60 N HN 0.967 nan 8.380 nan 0.000 0.478 61 Q N 3.520 123.470 119.800 0.250 0.000 2.197 61 Q HA -0.251 4.089 4.340 -0.000 0.000 0.207 61 Q C 2.191 178.240 176.000 0.081 0.000 0.984 61 Q CA 2.640 58.533 55.803 0.149 0.000 0.869 61 Q CB -1.206 27.603 28.738 0.119 0.000 0.906 61 Q HN 0.858 nan 8.270 nan 0.000 0.426 62 K N -0.464 119.975 120.400 0.064 0.000 2.209 62 K HA 0.084 4.404 4.320 -0.000 0.000 0.204 62 K C 1.610 177.997 176.600 -0.355 0.000 1.048 62 K CA 1.377 57.565 56.287 -0.164 0.000 0.940 62 K CB -0.515 31.827 32.500 -0.263 0.000 0.729 62 K HN 0.756 nan 8.250 nan 0.000 0.451 63 F N 0.505 120.464 119.950 0.015 0.000 2.695 63 F HA 0.251 4.778 4.527 -0.000 0.000 0.303 63 F C 0.735 176.482 175.800 -0.088 0.000 1.091 63 F CA -1.017 56.969 58.000 -0.022 0.000 1.300 63 F CB 0.139 39.132 39.000 -0.010 0.000 1.071 63 F HN 0.014 nan 8.300 nan 0.000 0.578 64 N N 1.402 120.124 118.700 0.036 0.000 2.315 64 N HA 0.034 4.774 4.740 -0.000 0.000 0.270 64 N C 1.255 176.708 175.510 -0.095 0.000 1.329 64 N CA 1.570 54.578 53.050 -0.070 0.000 0.860 64 N CB 0.613 39.084 38.487 -0.026 0.000 1.095 64 N HN 0.565 nan 8.380 nan 0.000 0.487 65 G N 2.827 111.528 108.800 -0.166 0.000 2.225 65 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.254 65 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.254 65 G C 1.024 175.870 174.900 -0.090 0.000 0.988 65 G CA 0.916 45.945 45.100 -0.118 0.000 0.625 65 G HN 0.657 nan 8.290 nan 0.000 0.527 66 K N 0.422 120.781 120.400 -0.069 0.000 2.348 66 K HA 0.726 5.046 4.320 -0.000 0.000 0.194 66 K C 0.970 177.533 176.600 -0.062 0.000 1.052 66 K CA 1.281 57.545 56.287 -0.038 0.000 1.004 66 K CB 0.428 32.944 32.500 0.027 0.000 0.873 66 K HN 1.056 nan 8.250 nan 0.000 0.523 67 A N 0.718 123.494 122.820 -0.074 0.000 2.343 67 A HA 0.596 4.916 4.320 -0.000 0.000 0.316 67 A C -1.115 176.401 177.584 -0.112 0.000 1.104 67 A CA -0.713 51.268 52.037 -0.093 0.000 0.768 67 A CB 1.474 20.450 19.000 -0.039 0.000 1.213 67 A HN 0.194 nan 8.150 nan 0.000 0.456 68 T N 2.852 117.393 114.554 -0.023 0.000 2.812 68 T HA 0.554 4.904 4.350 -0.000 0.000 0.282 68 T C -0.951 173.808 174.700 0.097 0.000 0.990 68 T CA -0.351 61.797 62.100 0.079 0.000 0.960 68 T CB 0.900 69.826 68.868 0.096 0.000 0.948 68 T HN 0.323 nan 8.240 nan 0.000 0.438 69 L N 4.114 125.465 121.223 0.213 0.000 2.313 69 L HA 0.691 5.031 4.340 -0.000 0.000 0.283 69 L C 0.568 177.503 176.870 0.107 0.000 1.013 69 L CA -0.245 54.641 54.840 0.075 0.000 0.816 69 L CB 1.380 43.447 42.059 0.014 0.000 1.236 69 L HN 0.920 nan 8.230 nan 0.000 0.419 70 T N 0.427 115.062 114.554 0.136 0.000 2.901 70 T HA 0.914 5.264 4.350 -0.000 0.000 0.293 70 T C -0.430 174.421 174.700 0.252 0.000 1.084 70 T CA -0.862 61.347 62.100 0.182 0.000 1.008 70 T CB 2.088 71.056 68.868 0.166 0.000 1.170 70 T HN 0.442 nan 8.240 nan 0.000 0.509 71 V N -1.843 118.199 119.914 0.214 0.000 3.007 71 V HA 0.844 4.964 4.120 -0.000 0.000 0.311 71 V C -1.821 174.382 176.094 0.181 0.000 1.120 71 V CA -0.938 61.453 62.300 0.151 0.000 0.980 71 V CB 2.125 33.992 31.823 0.074 0.000 1.033 71 V HN 0.989 nan 8.190 nan 0.000 0.429 72 D N 1.632 122.115 120.400 0.137 0.000 2.434 72 D HA 0.417 5.057 4.640 -0.000 0.000 0.275 72 D C 0.828 177.155 176.300 0.045 0.000 1.172 72 D CA -0.528 53.558 54.000 0.142 0.000 0.916 72 D CB 1.506 42.465 40.800 0.265 0.000 1.041 72 D HN 0.639 nan 8.370 nan 0.000 0.501 73 K N 0.329 120.744 120.400 0.025 0.000 2.228 73 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 73 K C 1.820 178.411 176.600 -0.015 0.000 1.045 73 K CA 1.362 57.643 56.287 -0.010 0.000 0.931 73 K CB -0.032 32.462 32.500 -0.011 0.000 0.727 73 K HN 0.284 nan 8.250 nan 0.000 0.458 74 S N 0.518 116.221 115.700 0.006 0.000 2.387 74 S HA -0.086 4.383 4.470 -0.000 0.000 0.226 74 S C 1.699 176.299 174.600 -0.001 0.000 1.026 74 S CA 1.217 59.419 58.200 0.002 0.000 0.972 74 S CB -0.129 63.079 63.200 0.014 0.000 0.814 74 S HN 0.368 nan 8.310 nan 0.000 0.477 75 S N 0.381 116.086 115.700 0.009 0.000 2.572 75 S HA 0.313 4.783 4.470 -0.000 0.000 0.228 75 S C 0.634 175.216 174.600 -0.029 0.000 0.963 75 S CA 0.614 58.815 58.200 0.002 0.000 0.939 75 S CB -0.118 63.102 63.200 0.034 0.000 0.804 75 S HN 1.070 nan 8.310 nan 0.000 0.480 76 S N 0.533 116.206 115.700 -0.045 0.000 3.559 76 S HA -0.168 4.302 4.470 -0.000 0.000 0.369 76 S C -0.153 174.388 174.600 -0.097 0.000 0.987 76 S CA 1.013 59.170 58.200 -0.071 0.000 1.187 76 S CB -2.113 61.046 63.200 -0.069 0.000 0.914 76 S HN 0.724 nan 8.310 nan 0.000 0.480 77 T N 2.044 116.514 114.554 -0.139 0.000 2.848 77 T HA 0.743 5.093 4.350 -0.000 0.000 0.285 77 T C -0.160 174.261 174.700 -0.465 0.000 0.995 77 T CA 0.130 62.052 62.100 -0.296 0.000 0.970 77 T CB 1.723 70.390 68.868 -0.334 0.000 0.976 77 T HN 0.943 nan 8.240 nan 0.000 0.441 78 A N 3.099 125.664 122.820 -0.424 0.000 2.330 78 A HA 0.886 5.206 4.320 -0.000 0.000 0.327 78 A C -1.107 176.278 177.584 -0.333 0.000 1.155 78 A CA -0.617 51.264 52.037 -0.259 0.000 0.803 78 A CB 0.457 19.510 19.000 0.087 0.000 1.208 78 A HN 0.692 nan 8.150 nan 0.000 0.477 79 F N 0.812 120.836 119.950 0.122 0.000 2.507 79 F HA 0.733 5.260 4.527 -0.000 0.000 0.327 79 F C 0.219 175.820 175.800 -0.331 0.000 1.068 79 F CA -0.727 57.244 58.000 -0.049 0.000 0.965 79 F CB 2.121 41.088 39.000 -0.054 0.000 1.192 79 F HN 0.505 nan 8.300 nan 0.000 0.476 80 M N 2.376 121.731 119.600 -0.409 0.000 2.263 80 M HA 0.361 4.841 4.480 -0.000 0.000 0.295 80 M C -2.052 174.058 176.300 -0.316 0.000 1.028 80 M CA -0.569 54.333 55.300 -0.663 0.000 0.921 80 M CB 1.480 33.203 32.600 -1.461 0.000 1.601 80 M HN 0.828 nan 8.290 nan 0.000 0.440 81 H N 5.246 124.144 119.070 -0.286 0.000 2.685 81 H HA 0.543 5.099 4.556 -0.000 0.000 0.307 81 H C -2.000 173.209 175.328 -0.198 0.000 1.017 81 H CA -0.273 55.650 56.048 -0.208 0.000 1.237 81 H CB 0.825 30.499 29.762 -0.146 0.000 1.409 81 H HN 0.688 nan 8.280 nan 0.000 0.488 82 L N 5.600 126.482 121.223 -0.569 0.000 2.257 82 L HA 0.337 4.677 4.340 -0.000 0.000 0.290 82 L C 0.024 176.555 176.870 -0.565 0.000 1.044 82 L CA -0.689 53.871 54.840 -0.466 0.000 0.810 82 L CB 0.862 42.700 42.059 -0.368 0.000 1.193 82 L HN 0.770 nan 8.230 nan 0.000 0.425 83 N N -0.137 118.300 118.700 -0.438 0.000 2.502 83 N HA 0.407 5.147 4.740 -0.000 0.000 0.280 83 N C -0.297 175.130 175.510 -0.138 0.000 1.223 83 N CA -0.881 51.992 53.050 -0.295 0.000 0.966 83 N CB 0.986 39.374 38.487 -0.165 0.000 1.203 83 N HN 0.360 nan 8.380 nan 0.000 0.565 84 S N -0.731 114.920 115.700 -0.081 0.000 3.292 84 S HA -0.138 4.332 4.470 -0.000 0.000 0.360 84 S C -0.152 174.428 174.600 -0.034 0.000 0.930 84 S CA 0.032 58.206 58.200 -0.043 0.000 1.317 84 S CB -1.587 61.594 63.200 -0.031 0.000 0.920 84 S HN 0.406 nan 8.310 nan 0.000 0.540 85 L N 1.921 123.124 121.223 -0.034 0.000 2.426 85 L HA 0.356 4.696 4.340 -0.000 0.000 0.271 85 L C 1.187 178.068 176.870 0.018 0.000 1.169 85 L CA 0.239 55.075 54.840 -0.008 0.000 0.836 85 L CB 0.555 42.609 42.059 -0.009 0.000 1.112 85 L HN 0.636 nan 8.230 nan 0.000 0.465 86 T N -2.567 112.011 114.554 0.039 0.000 2.901 86 T HA 0.194 4.543 4.350 -0.000 0.000 0.293 86 T C 0.892 175.635 174.700 0.072 0.000 1.084 86 T CA -0.195 61.933 62.100 0.047 0.000 1.008 86 T CB 1.688 70.579 68.868 0.039 0.000 1.170 86 T HN 0.592 nan 8.240 nan 0.000 0.509 87 S N -0.492 115.251 115.700 0.071 0.000 2.465 87 S HA -0.170 4.300 4.470 -0.000 0.000 0.241 87 S C 1.378 176.044 174.600 0.109 0.000 1.000 87 S CA 1.401 59.655 58.200 0.089 0.000 0.964 87 S CB -0.652 62.592 63.200 0.073 0.000 0.763 87 S HN 0.812 nan 8.310 nan 0.000 0.512 88 E N 1.077 121.343 120.200 0.110 0.000 2.502 88 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 88 E C 0.706 177.416 176.600 0.183 0.000 1.062 88 E CA 0.523 57.018 56.400 0.158 0.000 0.867 88 E CB -0.025 29.754 29.700 0.132 0.000 0.888 88 E HN 0.591 nan 8.360 nan 0.000 0.510 89 D N -0.505 119.995 120.400 0.166 0.000 2.349 89 D HA 0.050 4.690 4.640 -0.000 0.000 0.214 89 D C -0.238 176.216 176.300 0.256 0.000 1.063 89 D CA 0.110 54.243 54.000 0.220 0.000 0.847 89 D CB 0.547 41.444 40.800 0.161 0.000 0.933 89 D HN -0.060 nan 8.370 nan 0.000 0.513 90 S N 0.669 116.484 115.700 0.193 0.000 2.481 90 S HA 0.507 4.977 4.470 -0.000 0.000 0.276 90 S C 0.087 174.772 174.600 0.141 0.000 1.247 90 S CA -0.234 58.069 58.200 0.172 0.000 1.053 90 S CB 0.891 64.177 63.200 0.143 0.000 0.925 90 S HN 0.395 nan 8.310 nan 0.000 0.491 91 A N 3.297 126.183 122.820 0.109 0.000 2.479 91 A HA 0.414 4.734 4.320 -0.000 0.000 0.297 91 A C -1.237 176.252 177.584 -0.159 0.000 0.967 91 A CA -0.791 51.218 52.037 -0.046 0.000 0.606 91 A CB 0.158 19.078 19.000 -0.132 0.000 1.382 91 A HN 0.524 nan 8.150 nan 0.000 0.457 92 V N 0.738 120.528 119.914 -0.208 0.000 2.583 92 V HA 0.432 4.552 4.120 -0.000 0.000 0.287 92 V C -0.879 174.947 176.094 -0.448 0.000 1.051 92 V CA 0.469 62.620 62.300 -0.249 0.000 1.010 92 V CB 0.565 32.246 31.823 -0.236 0.000 0.988 92 V HN 0.663 nan 8.190 nan 0.000 0.478 93 Y N 4.150 124.321 120.300 -0.215 0.000 2.326 93 Y HA 0.560 5.110 4.550 0.000 0.000 0.331 93 Y C -0.427 175.381 175.900 -0.152 0.000 0.962 93 Y CA -0.595 57.458 58.100 -0.078 0.000 1.167 93 Y CB 1.319 39.807 38.460 0.047 0.000 1.148 93 Y HN 0.535 nan 8.280 nan 0.000 0.463 94 Y N 1.950 122.329 120.300 0.132 0.000 2.387 94 Y HA 0.547 5.097 4.550 -0.000 0.000 0.330 94 Y C 0.485 176.116 175.900 -0.449 0.000 1.133 94 Y CA -1.333 56.713 58.100 -0.089 0.000 1.152 94 Y CB 1.078 39.486 38.460 -0.087 0.000 1.215 94 Y HN 0.661 nan 8.280 nan 0.000 0.466 95 c N 0.595 118.796 118.600 -0.666 0.000 2.397 95 c HA 1.009 5.579 4.570 -0.000 0.000 0.343 95 c C -0.067 173.435 174.090 -0.979 0.000 1.188 95 c CA -0.792 54.685 56.329 -1.420 0.000 1.992 95 c CB 0.296 41.613 42.510 -1.988 0.000 2.358 95 c HN 1.021 nan 8.230 nan 0.000 0.518 96 A N 1.061 123.179 122.820 -1.171 0.000 2.475 96 A HA 0.949 5.269 4.320 -0.000 0.000 0.301 96 A C -0.551 176.738 177.584 -0.492 0.000 1.059 96 A CA 0.036 51.484 52.037 -0.982 0.000 0.710 96 A CB 1.059 18.900 19.000 -1.931 0.000 1.288 96 A HN 2.467 nan 8.150 nan 0.000 0.408 97 I N 0.540 121.098 120.570 -0.020 0.000 2.569 97 I HA 0.937 5.107 4.170 -0.000 0.000 0.296 97 I C -0.679 175.752 176.117 0.523 0.000 1.028 97 I CA -1.071 60.362 61.300 0.221 0.000 1.082 97 I CB 0.801 38.930 38.000 0.215 0.000 1.264 97 I HN 1.521 nan 8.210 nan 0.000 0.429 98 F N 3.319 123.444 119.950 0.290 0.000 2.693 98 F HA 0.789 5.316 4.527 -0.000 0.000 0.309 98 F C -0.678 174.998 175.800 -0.208 0.000 1.129 98 F CA -0.842 57.153 58.000 -0.008 0.000 0.948 98 F CB 1.230 40.278 39.000 0.079 0.000 1.315 98 F HN 0.604 nan 8.300 nan 0.000 0.447 99 Y N 2.785 122.682 120.300 -0.673 0.000 2.713 99 Y HA 0.270 4.820 4.550 -0.000 0.000 0.265 99 Y C 0.421 176.159 175.900 -0.269 0.000 1.177 99 Y CA 0.018 57.814 58.100 -0.506 0.000 1.144 99 Y CB 0.025 38.107 38.460 -0.631 0.000 1.360 99 Y HN 0.842 nan 8.280 nan 0.000 0.491 100 F N 1.427 121.392 119.950 0.024 0.000 1.383 100 F HA -0.142 4.385 4.527 -0.000 0.000 0.067 100 F C -0.785 175.068 175.800 0.089 0.000 0.136 100 F CA 0.491 58.505 58.000 0.024 0.000 0.287 100 F CB -1.275 37.715 39.000 -0.017 0.000 0.714 100 F HN 0.273 nan 8.300 nan 0.000 0.665 101 D N 0.087 120.830 120.400 0.571 0.000 2.251 101 D HA 0.469 5.108 4.640 -0.000 0.000 0.210 101 D C -1.438 175.123 176.300 0.436 0.000 1.304 101 D CA 0.544 54.839 54.000 0.492 0.000 0.912 101 D CB -0.057 40.904 40.800 0.269 0.000 1.553 101 D HN 1.324 nan 8.370 nan 0.000 0.526 102 Y N 1.373 121.961 120.300 0.479 0.000 2.442 102 Y HA 0.693 5.243 4.550 -0.000 0.000 0.344 102 Y C -1.021 175.129 175.900 0.417 0.000 0.976 102 Y CA -1.524 56.772 58.100 0.326 0.000 1.040 102 Y CB 1.100 39.627 38.460 0.111 0.000 1.228 102 Y HN 0.345 nan 8.280 nan 0.000 0.451 103 W N 2.264 123.529 121.300 -0.058 0.000 2.509 103 W HA 0.677 5.337 4.660 0.000 0.000 0.351 103 W C 0.553 177.035 176.519 -0.062 0.000 1.107 103 W CA -0.712 56.565 57.345 -0.113 0.000 1.264 103 W CB 1.464 30.815 29.460 -0.182 0.000 1.312 103 W HN 1.068 nan 8.180 nan 0.000 0.608 104 G N 1.303 110.198 108.800 0.158 0.000 2.588 104 G HA2 0.329 4.288 3.960 -0.000 0.000 0.278 104 G HA3 0.329 4.288 3.960 -0.000 0.000 0.278 104 G C -1.876 173.181 174.900 0.261 0.000 1.307 104 G CA -0.829 44.342 45.100 0.119 0.000 1.016 104 G HN 0.251 nan 8.290 nan 0.000 0.503 105 P HA 0.196 nan 4.420 nan 0.000 0.217 105 P C 0.732 178.145 177.300 0.189 0.000 1.154 105 P CA 1.485 64.696 63.100 0.185 0.000 0.841 105 P CB 0.146 31.895 31.700 0.081 0.000 0.788 106 G N -2.561 106.248 108.800 0.014 0.000 2.406 106 G HA2 0.139 4.099 3.960 -0.000 0.000 0.680 106 G HA3 0.139 4.099 3.960 -0.000 0.000 0.680 106 G C -1.249 173.566 174.900 -0.140 0.000 1.338 106 G CA -0.832 44.080 45.100 -0.314 0.000 0.941 106 G HN -0.036 nan 8.290 nan 0.000 0.633 107 T N 1.552 116.032 114.554 -0.122 0.000 2.840 107 T HA 0.646 4.996 4.350 -0.000 0.000 0.287 107 T C 0.258 174.965 174.700 0.011 0.000 0.991 107 T CA -0.144 61.952 62.100 -0.006 0.000 0.964 107 T CB 1.417 70.332 68.868 0.079 0.000 0.954 107 T HN 0.783 nan 8.240 nan 0.000 0.438 108 T N 2.873 117.421 114.554 -0.011 0.000 2.884 108 T HA 0.482 4.832 4.350 -0.000 0.000 0.298 108 T C -0.092 174.634 174.700 0.043 0.000 0.998 108 T CA -0.471 61.629 62.100 0.000 0.000 1.124 108 T CB 0.746 69.590 68.868 -0.040 0.000 0.931 108 T HN 0.321 nan 8.240 nan 0.000 0.531 109 V N 3.731 123.703 119.914 0.098 0.000 2.482 109 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 109 V C -0.157 175.996 176.094 0.098 0.000 1.026 109 V CA -0.784 61.581 62.300 0.109 0.000 0.856 109 V CB 2.148 34.086 31.823 0.191 0.000 1.001 109 V HN 1.033 nan 8.190 nan 0.000 0.424 110 T N 4.298 118.887 114.554 0.059 0.000 2.786 110 T HA 0.504 4.854 4.350 -0.000 0.000 0.283 110 T C -0.305 174.461 174.700 0.111 0.000 0.992 110 T CA -0.442 61.705 62.100 0.079 0.000 0.954 110 T CB 1.583 70.460 68.868 0.017 0.000 0.934 110 T HN 0.292 nan 8.240 nan 0.000 0.440 111 V N 3.481 123.470 119.914 0.124 0.000 2.406 111 V HA 0.747 4.867 4.120 -0.000 0.000 0.272 111 V C 0.268 176.448 176.094 0.144 0.000 1.043 111 V CA -0.198 62.170 62.300 0.112 0.000 0.915 111 V CB 0.919 32.796 31.823 0.090 0.000 0.988 111 V HN 0.997 nan 8.190 nan 0.000 0.466 112 S N 2.759 118.549 115.700 0.149 0.000 2.580 112 S HA 0.243 4.712 4.470 -0.000 0.000 0.281 112 S C 0.738 175.401 174.600 0.106 0.000 1.129 112 S CA 0.073 58.365 58.200 0.153 0.000 0.862 112 S CB 1.762 65.134 63.200 0.286 0.000 1.090 112 S HN 1.002 nan 8.310 nan 0.000 0.451 113 S N 2.697 118.425 115.700 0.047 0.000 2.461 113 S HA 0.353 4.823 4.470 -0.000 0.000 0.228 113 S C 1.117 175.711 174.600 -0.010 0.000 1.005 113 S CA 0.490 58.701 58.200 0.018 0.000 0.942 113 S CB -0.566 62.633 63.200 -0.001 0.000 0.776 113 S HN 1.409 nan 8.310 nan 0.000 0.514 114 A N 1.703 124.483 122.820 -0.067 0.000 2.429 114 A HA 0.537 4.857 4.320 -0.000 0.000 0.242 114 A C 0.506 178.046 177.584 -0.073 0.000 1.088 114 A CA -0.240 51.691 52.037 -0.177 0.000 0.784 114 A CB -0.010 18.687 19.000 -0.505 0.000 1.038 114 A HN 0.439 nan 8.150 nan 0.000 0.501 115 S N -0.385 115.269 115.700 -0.077 0.000 2.616 115 S HA 0.449 4.918 4.470 -0.000 0.000 0.277 115 S C 0.498 175.187 174.600 0.149 0.000 1.234 115 S CA -0.044 58.180 58.200 0.041 0.000 1.028 115 S CB 1.259 64.474 63.200 0.024 0.000 0.988 115 S HN 0.977 nan 8.310 nan 0.000 0.522 116 T N 2.192 116.883 114.554 0.228 0.000 2.888 116 T HA 0.195 4.545 4.350 -0.000 0.000 0.301 116 T C -0.457 174.410 174.700 0.279 0.000 1.001 116 T CA 0.040 62.340 62.100 0.333 0.000 1.147 116 T CB -0.160 68.847 68.868 0.233 0.000 0.931 116 T HN 0.496 nan 8.240 nan 0.000 0.541 117 K N 3.354 123.968 120.400 0.358 0.000 2.443 117 K HA 0.547 4.867 4.320 -0.000 0.000 0.252 117 K C 0.148 176.859 176.600 0.185 0.000 0.933 117 K CA -0.851 55.574 56.287 0.230 0.000 0.792 117 K CB 1.632 34.229 32.500 0.162 0.000 1.185 117 K HN 0.851 nan 8.250 nan 0.000 0.425 118 G N 3.687 112.557 108.800 0.117 0.000 2.476 118 G HA2 0.361 4.321 3.960 -0.000 0.000 0.269 118 G HA3 0.361 4.321 3.960 -0.000 0.000 0.269 118 G C -2.488 172.377 174.900 -0.058 0.000 1.195 118 G CA -1.033 44.061 45.100 -0.010 0.000 0.843 118 G HN 0.354 nan 8.290 nan 0.000 0.545 119 P HA 0.224 nan 4.420 nan 0.000 0.277 119 P C -0.302 176.925 177.300 -0.123 0.000 1.240 119 P CA -0.351 62.713 63.100 -0.059 0.000 0.798 119 P CB 1.555 33.171 31.700 -0.139 0.000 0.979 120 S N 0.707 116.308 115.700 -0.165 0.000 2.475 120 S HA 0.327 4.797 4.470 -0.000 0.000 0.281 120 S C -0.149 174.088 174.600 -0.605 0.000 1.198 120 S CA -0.505 57.458 58.200 -0.395 0.000 1.063 120 S CB 0.137 63.086 63.200 -0.419 0.000 0.972 120 S HN 0.167 nan 8.310 nan 0.000 0.486 121 V N 5.859 125.408 119.914 -0.608 0.000 2.334 121 V HA 0.504 4.623 4.120 -0.000 0.000 0.281 121 V C -0.930 174.902 176.094 -0.437 0.000 1.016 121 V CA -0.595 61.446 62.300 -0.432 0.000 0.832 121 V CB 0.321 32.007 31.823 -0.228 0.000 0.999 121 V HN 0.682 nan 8.190 nan 0.000 0.439 122 F N 6.126 126.096 119.950 0.033 0.000 2.492 122 F HA 0.675 5.202 4.527 -0.000 0.000 0.327 122 F C -2.149 173.686 175.800 0.059 0.000 1.079 122 F CA -3.080 54.945 58.000 0.042 0.000 0.967 122 F CB 1.730 40.757 39.000 0.044 0.000 1.169 122 F HN 0.270 nan 8.300 nan 0.000 0.472 123 P HA 0.180 nan 4.420 nan 0.000 0.279 123 P C -0.743 176.667 177.300 0.183 0.000 1.239 123 P CA -0.308 62.913 63.100 0.201 0.000 0.789 123 P CB 1.322 33.121 31.700 0.166 0.000 0.933 124 L N 2.730 124.063 121.223 0.183 0.000 2.494 124 L HA 0.373 4.713 4.340 -0.000 0.000 0.251 124 L C 0.654 177.590 176.870 0.110 0.000 1.119 124 L CA -1.039 53.884 54.840 0.139 0.000 1.026 124 L CB -0.669 41.481 42.059 0.153 0.000 1.370 124 L HN 0.404 nan 8.230 nan 0.000 0.426 125 A N 4.915 127.789 122.820 0.091 0.000 2.548 125 A HA 0.443 4.763 4.320 -0.000 0.000 0.247 125 A C -1.529 176.082 177.584 0.045 0.000 1.067 125 A CA -0.597 51.484 52.037 0.073 0.000 0.757 125 A CB -0.773 18.266 19.000 0.064 0.000 0.996 125 A HN 0.507 nan 8.150 nan 0.000 0.504 136 A N 2.570 125.358 122.820 -0.053 0.000 2.556 136 A HA 1.032 5.352 4.320 -0.000 0.000 0.294 136 A C -0.614 176.909 177.584 -0.101 0.000 1.091 136 A CA -0.375 51.626 52.037 -0.060 0.000 0.704 136 A CB 1.599 20.569 19.000 -0.050 0.000 1.300 136 A HN 1.814 nan 8.150 nan 0.000 0.406 137 A N 0.414 123.183 122.820 -0.086 0.000 2.350 137 A HA 0.839 5.159 4.320 -0.000 0.000 0.324 137 A C -0.588 176.928 177.584 -0.113 0.000 1.118 137 A CA -0.355 51.617 52.037 -0.109 0.000 0.783 137 A CB 0.638 19.611 19.000 -0.046 0.000 1.236 137 A HN 2.118 nan 8.150 nan 0.000 0.457 138 L N -0.293 120.821 121.223 -0.181 0.000 2.301 138 L HA 1.112 5.452 4.340 -0.000 0.000 0.249 138 L C 0.120 176.933 176.870 -0.096 0.000 1.069 138 L CA -0.043 54.726 54.840 -0.118 0.000 0.865 138 L CB 1.349 43.318 42.059 -0.150 0.000 1.467 138 L HN 1.348 nan 8.230 nan 0.000 0.419 139 G N -1.728 107.138 108.800 0.109 0.000 2.428 139 G HA2 0.537 4.497 3.960 -0.000 0.000 0.305 139 G HA3 0.537 4.497 3.960 -0.000 0.000 0.305 139 G C -2.042 173.161 174.900 0.505 0.000 1.260 139 G CA -0.167 45.144 45.100 0.352 0.000 0.853 139 G HN 0.814 nan 8.290 nan 0.000 0.480 140 c N -0.449 118.414 118.600 0.437 0.000 2.686 140 c HA 0.650 5.220 4.570 -0.000 0.000 0.318 140 c C -0.764 173.448 174.090 0.204 0.000 1.160 140 c CA -0.621 55.860 56.329 0.252 0.000 1.396 140 c CB 0.933 43.493 42.510 0.084 0.000 1.924 140 c HN 0.779 nan 8.230 nan 0.000 0.471 141 L N 4.718 126.057 121.223 0.194 0.000 2.261 141 L HA 0.586 4.926 4.340 -0.000 0.000 0.289 141 L C -0.433 176.510 176.870 0.123 0.000 1.059 141 L CA 0.152 55.112 54.840 0.200 0.000 0.816 141 L CB 0.884 43.117 42.059 0.291 0.000 1.191 141 L HN 0.506 nan 8.230 nan 0.000 0.431 142 V N 6.407 126.390 119.914 0.115 0.000 2.259 142 V HA 0.385 4.505 4.120 -0.000 0.000 0.267 142 V C 0.222 176.431 176.094 0.193 0.000 1.051 142 V CA -0.580 61.758 62.300 0.064 0.000 0.830 142 V CB 0.510 32.337 31.823 0.008 0.000 1.080 142 V HN 0.705 nan 8.190 nan 0.000 0.467 143 K N 2.958 123.439 120.400 0.135 0.000 2.270 143 K HA 0.462 4.782 4.320 -0.000 0.000 0.255 143 K C -0.767 175.925 176.600 0.154 0.000 0.936 143 K CA -0.497 55.898 56.287 0.179 0.000 0.809 143 K CB 1.088 33.715 32.500 0.212 0.000 1.131 143 K HN 0.574 nan 8.250 nan 0.000 0.427 144 D N 1.883 122.353 120.400 0.117 0.000 2.767 144 D HA -0.185 4.455 4.640 -0.000 0.000 0.239 144 D C -1.211 175.142 176.300 0.089 0.000 1.103 144 D CA 1.132 55.166 54.000 0.058 0.000 0.710 144 D CB -1.692 39.148 40.800 0.066 0.000 1.084 144 D HN 0.514 nan 8.370 nan 0.000 0.435 145 Y N -1.464 118.867 120.300 0.051 0.000 2.587 145 Y HA 0.828 5.378 4.550 -0.001 0.000 0.337 145 Y C -0.750 175.290 175.900 0.235 0.000 1.065 145 Y CA -1.703 56.381 58.100 -0.026 0.000 1.126 145 Y CB 1.536 39.810 38.460 -0.311 0.000 1.279 145 Y HN -0.047 nan 8.280 nan 0.000 0.489 146 F N 2.410 122.474 119.950 0.189 0.000 2.690 146 F HA 0.604 5.130 4.527 -0.000 0.000 0.311 146 F C -3.144 172.908 175.800 0.421 0.000 1.111 146 F CA -2.021 56.163 58.000 0.306 0.000 1.003 146 F CB 2.059 41.167 39.000 0.180 0.000 1.283 146 F HN 0.452 nan 8.300 nan 0.000 0.442 147 P HA 0.288 nan 4.420 nan 0.000 0.310 147 P C -1.136 176.039 177.300 -0.208 0.000 1.309 147 P CA -0.260 62.240 63.100 -0.999 0.000 0.769 147 P CB 0.870 31.897 31.700 -1.122 0.000 1.327 148 E N 0.403 120.320 120.200 -0.471 0.000 2.404 148 E HA 0.247 4.597 4.350 -0.000 0.000 0.261 148 E C -1.958 174.557 176.600 -0.142 0.000 1.074 148 E CA -1.154 55.075 56.400 -0.285 0.000 0.917 148 E CB -0.202 29.176 29.700 -0.537 0.000 0.965 148 E HN 0.299 nan 8.360 nan 0.000 0.433 149 P HA 0.411 nan 4.420 nan 0.000 0.309 149 P C -1.531 175.772 177.300 0.006 0.000 1.302 149 P CA -0.699 62.382 63.100 -0.032 0.000 0.835 149 P CB 1.314 32.982 31.700 -0.053 0.000 1.324 150 V N -0.426 119.443 119.914 -0.075 0.000 2.733 150 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 150 V C -0.742 175.279 176.094 -0.122 0.000 1.084 150 V CA -0.388 61.807 62.300 -0.175 0.000 0.905 150 V CB 1.894 33.373 31.823 -0.573 0.000 1.010 150 V HN 0.887 nan 8.190 nan 0.000 0.424 151 T N 3.769 118.261 114.554 -0.103 0.000 2.829 151 T HA 0.822 5.172 4.350 -0.000 0.000 0.282 151 T C -0.746 173.894 174.700 -0.101 0.000 0.990 151 T CA -0.577 61.478 62.100 -0.076 0.000 1.028 151 T CB 1.525 70.359 68.868 -0.057 0.000 0.951 151 T HN 0.600 nan 8.240 nan 0.000 0.460 152 V N 2.998 122.863 119.914 -0.081 0.000 2.656 152 V HA 0.835 4.955 4.120 -0.000 0.000 0.307 152 V C -0.030 175.999 176.094 -0.109 0.000 1.051 152 V CA -0.746 61.475 62.300 -0.131 0.000 0.893 152 V CB 1.871 33.629 31.823 -0.107 0.000 0.999 152 V HN 1.301 nan 8.190 nan 0.000 0.426 153 S N 2.609 118.184 115.700 -0.209 0.000 2.588 153 S HA 0.774 5.244 4.470 -0.000 0.000 0.275 153 S C -1.956 172.488 174.600 -0.260 0.000 1.130 153 S CA -0.772 57.364 58.200 -0.106 0.000 0.855 153 S CB 1.715 64.886 63.200 -0.047 0.000 1.116 153 S HN 0.527 nan 8.310 nan 0.000 0.472 154 W N 1.291 122.601 121.300 0.016 0.000 2.529 154 W HA 0.575 5.236 4.660 0.001 0.000 0.321 154 W C 0.307 176.852 176.519 0.044 0.000 1.047 154 W CA -0.141 57.227 57.345 0.039 0.000 1.216 154 W CB 0.696 30.184 29.460 0.047 0.000 1.357 154 W HN 1.000 nan 8.180 nan 0.000 0.489 155 N N 2.757 121.605 118.700 0.248 0.000 2.725 155 N HA -0.272 4.468 4.740 -0.000 0.000 0.251 155 N C 0.173 175.730 175.510 0.079 0.000 1.031 155 N CA 0.789 53.931 53.050 0.153 0.000 0.720 155 N CB -0.845 37.748 38.487 0.178 0.000 0.930 155 N HN 0.559 nan 8.380 nan 0.000 0.543 156 S N -2.811 112.910 115.700 0.035 0.000 3.382 156 S HA -0.214 4.256 4.470 -0.000 0.000 0.293 156 S C 1.358 175.973 174.600 0.024 0.000 1.262 156 S CA 1.686 59.894 58.200 0.012 0.000 0.969 156 S CB -1.537 61.669 63.200 0.010 0.000 1.136 156 S HN 1.353 nan 8.310 nan 0.000 0.635 157 G N -0.420 108.412 108.800 0.052 0.000 2.195 157 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.224 157 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.224 157 G C 0.835 175.774 174.900 0.066 0.000 0.990 157 G CA 0.903 46.037 45.100 0.056 0.000 0.639 157 G HN 1.648 nan 8.290 nan 0.000 0.514 158 A N -0.692 122.171 122.820 0.072 0.000 2.014 158 A HA 0.531 4.850 4.320 -0.000 0.000 0.218 158 A C 1.304 178.934 177.584 0.077 0.000 1.163 158 A CA 1.711 53.785 52.037 0.062 0.000 0.652 158 A CB 0.005 19.036 19.000 0.052 0.000 0.808 158 A HN 1.373 nan 8.150 nan 0.000 0.449 159 L N 1.143 122.440 121.223 0.124 0.000 2.272 159 L HA 0.453 4.793 4.340 -0.000 0.000 0.284 159 L C 0.773 177.704 176.870 0.102 0.000 1.045 159 L CA 0.872 55.786 54.840 0.123 0.000 0.842 159 L CB 1.076 43.254 42.059 0.198 0.000 1.224 159 L HN 0.233 nan 8.230 nan 0.000 0.430 160 T N -1.152 113.424 114.554 0.038 0.000 2.958 160 T HA 0.199 4.549 4.350 -0.000 0.000 0.256 160 T C 0.804 175.472 174.700 -0.053 0.000 0.983 160 T CA 0.043 62.150 62.100 0.011 0.000 0.924 160 T CB -0.028 68.850 68.868 0.017 0.000 1.136 160 T HN 0.430 nan 8.240 nan 0.000 0.506 161 S N 1.097 116.760 115.700 -0.062 0.000 2.488 161 S HA 0.476 4.946 4.470 -0.000 0.000 0.278 161 S C 1.535 176.033 174.600 -0.171 0.000 1.259 161 S CA 0.654 58.796 58.200 -0.097 0.000 1.061 161 S CB -0.177 62.985 63.200 -0.064 0.000 0.910 161 S HN 1.073 nan 8.310 nan 0.000 0.491 162 G N 3.038 111.695 108.800 -0.239 0.000 2.184 162 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.264 162 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.264 162 G C 0.170 174.763 174.900 -0.511 0.000 0.975 162 G CA 0.149 45.035 45.100 -0.356 0.000 0.642 162 G HN 0.799 nan 8.290 nan 0.000 0.536 163 V N 2.718 122.390 119.914 -0.404 0.000 2.521 163 V HA 0.388 4.508 4.120 -0.000 0.000 0.286 163 V C 0.263 176.132 176.094 -0.374 0.000 1.034 163 V CA -0.151 61.952 62.300 -0.328 0.000 1.045 163 V CB 0.945 32.713 31.823 -0.092 0.000 0.974 163 V HN 0.355 nan 8.190 nan 0.000 0.480 164 H N 2.574 121.581 119.070 -0.106 0.000 2.727 164 H HA 0.398 4.954 4.556 -0.000 0.000 0.330 164 H C -0.272 174.946 175.328 -0.183 0.000 0.986 164 H CA -0.464 55.453 56.048 -0.218 0.000 1.251 164 H CB 1.877 31.429 29.762 -0.350 0.000 1.493 164 H HN 0.527 nan 8.280 nan 0.000 0.515 165 T N 5.219 119.752 114.554 -0.034 0.000 2.788 165 T HA 0.275 4.624 4.350 -0.000 0.000 0.296 165 T C 0.295 174.972 174.700 -0.038 0.000 1.009 165 T CA -0.524 61.607 62.100 0.051 0.000 0.949 165 T CB -0.073 68.857 68.868 0.103 0.000 0.946 165 T HN 0.181 nan 8.240 nan 0.000 0.453 166 F N 4.192 124.219 119.950 0.128 0.000 2.484 166 F HA 0.310 4.836 4.527 -0.001 0.000 0.360 166 F C -1.510 174.349 175.800 0.099 0.000 1.101 166 F CA -2.175 55.884 58.000 0.098 0.000 1.251 166 F CB -0.051 39.002 39.000 0.088 0.000 1.132 166 F HN 0.336 nan 8.300 nan 0.000 0.570 167 P HA 0.013 nan 4.420 nan 0.000 0.264 167 P C -0.701 176.730 177.300 0.218 0.000 1.179 167 P CA -0.087 63.126 63.100 0.189 0.000 0.763 167 P CB 0.325 32.121 31.700 0.161 0.000 0.806 168 A N 3.002 125.942 122.820 0.201 0.000 2.386 168 A HA 0.374 4.694 4.320 -0.000 0.000 0.248 168 A C -0.156 177.575 177.584 0.244 0.000 1.082 168 A CA -0.142 52.043 52.037 0.246 0.000 0.789 168 A CB 0.226 19.381 19.000 0.258 0.000 1.025 168 A HN 0.383 nan 8.150 nan 0.000 0.490 169 V N 2.332 122.379 119.914 0.221 0.000 2.555 169 V HA 0.286 4.406 4.120 -0.000 0.000 0.302 169 V C -0.522 175.623 176.094 0.085 0.000 1.038 169 V CA -0.571 61.817 62.300 0.146 0.000 0.887 169 V CB 1.605 33.476 31.823 0.080 0.000 0.991 169 V HN 0.771 nan 8.190 nan 0.000 0.434 170 L N 6.276 127.492 121.223 -0.011 0.000 2.334 170 L HA 0.359 4.699 4.340 -0.000 0.000 0.286 170 L C 0.576 177.362 176.870 -0.141 0.000 1.108 170 L CA 0.296 54.992 54.840 -0.239 0.000 0.875 170 L CB 0.576 42.453 42.059 -0.302 0.000 1.246 170 L HN 0.797 nan 8.230 nan 0.000 0.439 171 Q N 1.684 121.406 119.800 -0.130 0.000 2.382 171 Q HA 0.207 4.547 4.340 -0.000 0.000 0.229 171 Q C 1.256 177.199 176.000 -0.094 0.000 1.006 171 Q CA 0.229 55.984 55.803 -0.080 0.000 0.916 171 Q CB 0.281 28.989 28.738 -0.051 0.000 1.235 171 Q HN 0.687 nan 8.270 nan 0.000 0.512 172 S N 0.832 116.493 115.700 -0.065 0.000 2.423 172 S HA -0.244 4.226 4.470 -0.000 0.000 0.238 172 S C 1.643 176.199 174.600 -0.074 0.000 1.028 172 S CA 1.617 59.780 58.200 -0.062 0.000 1.000 172 S CB -0.833 62.341 63.200 -0.043 0.000 0.797 172 S HN 0.710 nan 8.310 nan 0.000 0.487 173 S N 0.827 116.482 115.700 -0.076 0.000 2.500 173 S HA 0.291 4.761 4.470 -0.000 0.000 0.239 173 S C 1.743 176.273 174.600 -0.117 0.000 0.989 173 S CA 0.647 58.800 58.200 -0.080 0.000 0.951 173 S CB -1.094 62.069 63.200 -0.063 0.000 0.759 173 S HN 1.622 nan 8.310 nan 0.000 0.523 174 G N 0.026 108.737 108.800 -0.147 0.000 2.141 174 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.242 174 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.242 174 G C -0.306 174.449 174.900 -0.242 0.000 0.982 174 G CA 0.082 45.063 45.100 -0.198 0.000 0.662 174 G HN 0.385 nan 8.290 nan 0.000 0.527 175 L N -0.194 120.903 121.223 -0.209 0.000 2.333 175 L HA 0.752 5.092 4.340 -0.000 0.000 0.269 175 L C 0.338 177.037 176.870 -0.286 0.000 1.010 175 L CA -2.095 52.644 54.840 -0.168 0.000 0.818 175 L CB 1.035 43.044 42.059 -0.082 0.000 1.306 175 L HN 0.126 nan 8.230 nan 0.000 0.430 176 Y N 0.310 120.436 120.300 -0.290 0.000 2.300 176 Y HA 0.562 5.112 4.550 -0.001 0.000 0.328 176 Y C 0.732 176.374 175.900 -0.429 0.000 1.270 176 Y CA 0.288 58.110 58.100 -0.462 0.000 1.352 176 Y CB 1.543 39.490 38.460 -0.855 0.000 1.286 176 Y HN 0.529 nan 8.280 nan 0.000 0.536 177 S N 1.750 117.472 115.700 0.037 0.000 2.537 177 S HA 0.801 5.271 4.470 -0.000 0.000 0.270 177 S C -1.903 172.841 174.600 0.240 0.000 1.142 177 S CA -0.652 57.646 58.200 0.163 0.000 0.870 177 S CB 0.790 64.051 63.200 0.102 0.000 1.112 177 S HN 0.580 nan 8.310 nan 0.000 0.466 178 L N 0.385 121.773 121.223 0.275 0.000 2.838 178 L HA 0.906 5.246 4.340 -0.000 0.000 0.266 178 L C -1.125 175.881 176.870 0.227 0.000 1.040 178 L CA -0.472 54.517 54.840 0.249 0.000 0.906 178 L CB 1.445 43.678 42.059 0.289 0.000 1.501 178 L HN 0.417 nan 8.230 nan 0.000 0.407 179 S N 0.153 116.008 115.700 0.258 0.000 2.526 179 S HA 0.797 5.267 4.470 -0.000 0.000 0.293 179 S C -0.960 173.883 174.600 0.406 0.000 1.092 179 S CA -0.589 57.779 58.200 0.279 0.000 0.980 179 S CB 1.705 65.030 63.200 0.209 0.000 1.048 179 S HN 0.851 nan 8.310 nan 0.000 0.483 180 S N 1.923 117.846 115.700 0.372 0.000 2.454 180 S HA 0.784 5.253 4.470 -0.000 0.000 0.306 180 S C -0.402 174.505 174.600 0.510 0.000 1.100 180 S CA -0.581 57.886 58.200 0.445 0.000 1.087 180 S CB 0.339 63.802 63.200 0.439 0.000 1.019 180 S HN 0.713 nan 8.310 nan 0.000 0.480 181 V N 2.411 122.540 119.914 0.358 0.000 3.126 181 V HA 1.022 5.142 4.120 -0.000 0.000 0.314 181 V C -0.612 175.369 176.094 -0.188 0.000 1.138 181 V CA -0.698 61.682 62.300 0.133 0.000 1.034 181 V CB 1.466 33.418 31.823 0.216 0.000 1.075 181 V HN 0.784 nan 8.190 nan 0.000 0.442 182 V N 0.962 120.638 119.914 -0.397 0.000 3.077 182 V HA 0.812 4.932 4.120 -0.000 0.000 0.299 182 V C -0.485 175.375 176.094 -0.389 0.000 1.276 182 V CA 0.559 62.547 62.300 -0.520 0.000 0.993 182 V CB 2.604 33.866 31.823 -0.935 0.000 1.076 182 V HN 1.644 nan 8.190 nan 0.000 0.434 183 T N 2.674 117.049 114.554 -0.299 0.000 2.856 183 T HA 0.882 5.232 4.350 -0.000 0.000 0.283 183 T C -0.537 174.025 174.700 -0.229 0.000 1.008 183 T CA -0.140 61.827 62.100 -0.222 0.000 0.997 183 T CB 1.440 70.240 68.868 -0.114 0.000 0.992 183 T HN 1.838 nan 8.240 nan 0.000 0.454 184 V N -1.249 118.537 119.914 -0.214 0.000 3.159 184 V HA 0.832 4.952 4.120 -0.000 0.000 0.308 184 V C -3.243 172.802 176.094 -0.082 0.000 1.190 184 V CA -3.147 59.056 62.300 -0.161 0.000 1.037 184 V CB 1.356 33.014 31.823 -0.274 0.000 1.060 184 V HN 0.702 nan 8.190 nan 0.000 0.437 185 P HA 0.265 nan 4.420 nan 0.000 0.268 185 P C 0.763 178.066 177.300 0.005 0.000 1.205 185 P CA 0.275 63.373 63.100 -0.004 0.000 0.771 185 P CB 0.777 32.487 31.700 0.017 0.000 0.858 186 S N 1.034 116.735 115.700 0.001 0.000 2.402 186 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 186 S C 1.864 176.481 174.600 0.028 0.000 1.021 186 S CA 1.411 59.617 58.200 0.009 0.000 0.974 186 S CB -0.988 62.214 63.200 0.004 0.000 0.800 186 S HN 0.667 nan 8.310 nan 0.000 0.484 187 S N 1.950 117.666 115.700 0.026 0.000 2.469 187 S HA -0.033 4.437 4.470 -0.000 0.000 0.238 187 S C 1.468 176.095 174.600 0.045 0.000 0.998 187 S CA 1.010 59.228 58.200 0.029 0.000 0.957 187 S CB -0.566 62.646 63.200 0.021 0.000 0.764 187 S HN 0.403 nan 8.310 nan 0.000 0.514 188 S N 1.078 116.820 115.700 0.070 0.000 2.593 188 S HA 0.344 4.814 4.470 -0.000 0.000 0.217 188 S C 1.280 175.970 174.600 0.150 0.000 0.966 188 S CA -0.070 58.195 58.200 0.108 0.000 0.914 188 S CB -0.255 63.049 63.200 0.174 0.000 0.776 188 S HN 0.470 nan 8.310 nan 0.000 0.523 189 L N 0.920 122.217 121.223 0.124 0.000 2.478 189 L HA 0.123 4.463 4.340 -0.000 0.000 0.223 189 L C 1.690 178.617 176.870 0.095 0.000 1.140 189 L CA 0.530 55.455 54.840 0.142 0.000 0.842 189 L CB -0.064 42.052 42.059 0.095 0.000 0.953 189 L HN 0.425 nan 8.230 nan 0.000 0.452 190 G N -1.627 107.208 108.800 0.058 0.000 4.250 190 G HA2 0.219 4.179 3.960 -0.000 0.000 0.295 190 G HA3 0.219 4.179 3.960 -0.000 0.000 0.295 190 G C 0.725 175.633 174.900 0.014 0.000 1.081 190 G CA 0.655 45.776 45.100 0.035 0.000 0.854 190 G HN 0.279 nan 8.290 nan 0.000 0.524 191 T N -5.074 109.480 114.554 -0.000 0.000 3.367 191 T HA 0.185 4.535 4.350 -0.000 0.000 0.273 191 T C 0.270 174.925 174.700 -0.075 0.000 0.879 191 T CA -0.065 62.021 62.100 -0.024 0.000 0.952 191 T CB 0.309 69.170 68.868 -0.011 0.000 1.236 191 T HN -0.011 nan 8.240 nan 0.000 0.532 192 Q N 3.172 122.900 119.800 -0.120 0.000 2.296 192 Q HA 0.418 4.758 4.340 -0.000 0.000 0.257 192 Q C -0.199 175.510 176.000 -0.485 0.000 0.942 192 Q CA 0.084 55.686 55.803 -0.334 0.000 0.939 192 Q CB 1.572 30.041 28.738 -0.448 0.000 1.198 192 Q HN 0.637 nan 8.270 nan 0.000 0.429 193 T N 1.749 116.072 114.554 -0.386 0.000 2.910 193 T HA 0.421 4.771 4.350 -0.000 0.000 0.293 193 T C -0.820 173.624 174.700 -0.426 0.000 1.015 193 T CA -0.138 61.804 62.100 -0.264 0.000 1.094 193 T CB 0.311 69.119 68.868 -0.100 0.000 0.968 193 T HN 0.320 nan 8.240 nan 0.000 0.521 194 Y N 3.102 123.472 120.300 0.116 0.000 2.326 194 Y HA 0.607 5.157 4.550 0.001 0.000 0.329 194 Y C -0.056 176.004 175.900 0.266 0.000 0.973 194 Y CA -1.188 57.035 58.100 0.206 0.000 1.162 194 Y CB 1.411 39.984 38.460 0.189 0.000 1.147 194 Y HN 0.589 nan 8.280 nan 0.000 0.456 195 I N 3.962 124.761 120.570 0.382 0.000 2.447 195 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 195 I C -0.526 175.559 176.117 -0.052 0.000 1.023 195 I CA -0.821 60.576 61.300 0.162 0.000 1.083 195 I CB 1.191 39.228 38.000 0.062 0.000 1.245 195 I HN 0.655 nan 8.210 nan 0.000 0.434 196 c N 2.919 121.251 118.600 -0.446 0.000 2.388 196 c HA 0.617 5.187 4.570 -0.000 0.000 0.362 196 c C -0.157 173.638 174.090 -0.491 0.000 1.266 196 c CA -0.805 54.918 56.329 -1.010 0.000 2.028 196 c CB -0.439 41.182 42.510 -1.482 0.000 2.440 196 c HN 0.780 nan 8.230 nan 0.000 0.547 197 N N 1.835 120.278 118.700 -0.428 0.000 2.446 197 N HA 0.565 5.305 4.740 -0.000 0.000 0.265 197 N C -0.911 174.462 175.510 -0.229 0.000 0.975 197 N CA -0.476 52.427 53.050 -0.245 0.000 0.928 197 N CB 1.682 40.074 38.487 -0.158 0.000 1.160 197 N HN 0.644 nan 8.380 nan 0.000 0.495 198 V N 0.575 120.374 119.914 -0.192 0.000 2.472 198 V HA 0.754 4.874 4.120 -0.000 0.000 0.290 198 V C 0.251 176.274 176.094 -0.119 0.000 1.037 198 V CA -0.790 61.408 62.300 -0.170 0.000 0.908 198 V CB 0.933 32.647 31.823 -0.182 0.000 0.985 198 V HN 0.821 nan 8.190 nan 0.000 0.454 199 N N 0.885 119.521 118.700 -0.106 0.000 2.346 199 N HA 0.582 5.322 4.740 -0.000 0.000 0.289 199 N C -0.926 174.561 175.510 -0.039 0.000 1.027 199 N CA -0.721 52.290 53.050 -0.066 0.000 0.864 199 N CB 1.566 40.014 38.487 -0.065 0.000 1.370 199 N HN 0.956 nan 8.380 nan 0.000 0.481 200 H N 1.338 120.331 119.070 -0.128 0.000 2.569 200 H HA 0.361 4.917 4.556 0.000 0.000 0.247 200 H C 0.886 176.174 175.328 -0.066 0.000 1.346 200 H CA -0.424 55.548 56.048 -0.127 0.000 1.502 200 H CB 0.448 30.127 29.762 -0.137 0.000 1.512 200 H HN 0.543 nan 8.280 nan 0.000 0.502 201 K N 2.699 122.955 120.400 -0.239 0.000 2.052 201 K HA -0.122 4.198 4.320 -0.000 0.000 0.215 201 K C -0.923 175.506 176.600 -0.284 0.000 1.053 201 K CA 1.834 57.997 56.287 -0.207 0.000 0.934 201 K CB -1.209 31.203 32.500 -0.147 0.000 0.717 201 K HN 0.513 nan 8.250 nan 0.000 0.450 202 P HA -0.106 nan 4.420 nan 0.000 0.218 202 P C 0.933 178.113 177.300 -0.200 0.000 1.146 202 P CA 1.582 64.482 63.100 -0.333 0.000 0.813 202 P CB 0.012 31.479 31.700 -0.388 0.000 0.778 203 S N -3.905 111.661 115.700 -0.222 0.000 2.593 203 S HA 0.250 4.720 4.470 -0.000 0.000 0.236 203 S C 1.028 175.664 174.600 0.060 0.000 0.991 203 S CA 0.338 58.588 58.200 0.083 0.000 0.963 203 S CB -1.503 61.925 63.200 0.379 0.000 0.865 203 S HN 0.257 nan 8.310 nan 0.000 0.488 204 N N -0.218 118.471 118.700 -0.018 0.000 2.693 204 N HA -0.191 4.548 4.740 -0.000 0.000 0.249 204 N C 0.141 175.664 175.510 0.021 0.000 1.119 204 N CA 1.472 54.517 53.050 -0.008 0.000 0.717 204 N CB -2.635 35.852 38.487 -0.001 0.000 1.071 204 N HN 0.580 nan 8.380 nan 0.000 0.555 205 T N -0.383 114.210 114.554 0.064 0.000 2.728 205 T HA 0.486 4.836 4.350 -0.000 0.000 0.296 205 T C 0.228 174.938 174.700 0.017 0.000 0.940 205 T CA -0.038 62.097 62.100 0.058 0.000 1.013 205 T CB 0.855 69.779 68.868 0.093 0.000 0.912 205 T HN 0.679 nan 8.240 nan 0.000 0.484 206 K N 3.440 123.833 120.400 -0.011 0.000 2.450 206 K HA 0.682 5.002 4.320 -0.000 0.000 0.257 206 K C -1.606 174.966 176.600 -0.046 0.000 0.953 206 K CA -0.642 55.624 56.287 -0.034 0.000 0.844 206 K CB 1.340 33.821 32.500 -0.032 0.000 1.103 206 K HN 0.379 nan 8.250 nan 0.000 0.429 207 V N 4.057 123.929 119.914 -0.070 0.000 2.760 207 V HA 0.463 4.583 4.120 -0.000 0.000 0.309 207 V C -1.671 174.366 176.094 -0.095 0.000 1.077 207 V CA -0.652 61.603 62.300 -0.075 0.000 0.910 207 V CB 2.094 33.868 31.823 -0.081 0.000 1.008 207 V HN 0.940 nan 8.190 nan 0.000 0.424 208 D N 4.898 125.251 120.400 -0.078 0.000 2.217 208 D HA 0.461 5.101 4.640 -0.000 0.000 0.243 208 D C -0.871 175.389 176.300 -0.067 0.000 1.054 208 D CA -0.494 53.455 54.000 -0.086 0.000 0.838 208 D CB 2.549 43.312 40.800 -0.061 0.000 1.162 208 D HN 0.326 nan 8.370 nan 0.000 0.472 209 K N 1.354 121.706 120.400 -0.079 0.000 2.463 209 K HA 0.172 4.492 4.320 -0.000 0.000 0.255 209 K C -0.614 175.996 176.600 0.016 0.000 0.942 209 K CA -0.717 55.553 56.287 -0.029 0.000 0.814 209 K CB 1.938 34.420 32.500 -0.030 0.000 1.122 209 K HN 0.104 nan 8.250 nan 0.000 0.425 210 K N 3.493 123.925 120.400 0.053 0.000 2.339 210 K HA 0.193 4.513 4.320 -0.000 0.000 0.286 210 K C -0.930 175.756 176.600 0.142 0.000 1.050 210 K CA -0.384 55.963 56.287 0.100 0.000 0.956 210 K CB 0.720 33.267 32.500 0.078 0.000 0.990 210 K HN 0.334 nan 8.250 nan 0.000 0.475 211 V N 5.856 125.904 119.914 0.223 0.000 2.333 211 V HA 0.195 4.315 4.120 -0.000 0.000 0.274 211 V C -0.216 176.006 176.094 0.213 0.000 1.028 211 V CA -0.560 61.880 62.300 0.234 0.000 0.851 211 V CB 0.780 32.803 31.823 0.333 0.000 1.000 211 V HN 0.830 nan 8.190 nan 0.000 0.456 212 E N 5.173 125.464 120.200 0.152 0.000 2.288 212 E HA 0.601 4.951 4.350 -0.000 0.000 0.268 212 E C -3.031 173.628 176.600 0.098 0.000 0.885 212 E CA -2.684 53.794 56.400 0.130 0.000 0.767 212 E CB 1.855 31.616 29.700 0.102 0.000 1.220 212 E HN 0.319 nan 8.360 nan 0.000 0.427 213 P HA -0.072 nan 4.420 nan 0.000 0.256 213 P C -0.765 176.567 177.300 0.053 0.000 1.173 213 P CA 0.164 63.303 63.100 0.064 0.000 0.768 213 P CB 0.219 31.955 31.700 0.059 0.000 0.758 214 K N 3.067 123.495 120.400 0.046 0.000 2.368 214 K HA 0.556 4.876 4.320 -0.000 0.000 0.282 214 K C 0.253 176.871 176.600 0.029 0.000 1.035 214 K CA 0.639 56.949 56.287 0.038 0.000 0.973 214 K CB -0.225 32.295 32.500 0.034 0.000 0.957 214 K HN 0.650 nan 8.250 nan 0.000 0.474 215 S N 0.000 115.716 115.700 0.026 0.000 2.498 215 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 215 S CA 0.000 nan 58.200 nan 0.000 1.107 215 S CB 0.000 nan 63.200 nan 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517