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 1mcb_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.110 63.100 0.016 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 S N -0.711 115.006 115.700 0.027 0.000 2.592 2 S HA 0.577 5.047 4.470 -0.000 0.000 0.256 2 S C 0.434 175.062 174.600 0.047 0.000 1.369 2 S CA 0.383 58.604 58.200 0.035 0.000 0.984 2 S CB 0.031 63.249 63.200 0.031 0.000 0.919 2 S HN 0.839 nan 8.310 nan 0.000 0.576 3 A N -0.295 122.559 122.820 0.057 0.000 2.686 3 A HA 0.801 5.121 4.320 -0.000 0.000 0.263 3 A C -1.137 176.490 177.584 0.071 0.000 1.264 3 A CA -0.872 51.211 52.037 0.077 0.000 0.799 3 A CB 0.463 19.520 19.000 0.095 0.000 1.363 3 A HN 0.636 nan 8.150 nan 0.000 0.507 4 L N 0.531 121.805 121.223 0.085 0.000 2.334 4 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 4 L C -0.419 176.501 176.870 0.083 0.000 1.036 4 L CA -0.494 54.385 54.840 0.065 0.000 0.807 4 L CB 1.793 43.870 42.059 0.030 0.000 1.231 4 L HN 0.650 nan 8.230 nan 0.000 0.438 5 T N 2.304 116.903 114.554 0.075 0.000 2.762 5 T HA 0.369 4.719 4.350 -0.000 0.000 0.303 5 T C -0.332 174.433 174.700 0.107 0.000 0.977 5 T CA -0.411 61.740 62.100 0.085 0.000 0.961 5 T CB 0.471 69.381 68.868 0.069 0.000 0.944 5 T HN 0.462 nan 8.240 nan 0.000 0.481 6 Q N 3.206 123.080 119.800 0.124 0.000 2.290 6 Q HA 0.336 4.676 4.340 -0.000 0.000 0.269 6 Q C -2.562 173.508 176.000 0.117 0.000 1.016 6 Q CA -2.175 53.716 55.803 0.147 0.000 0.754 6 Q CB 1.885 30.743 28.738 0.201 0.000 1.247 6 Q HN 0.324 nan 8.270 nan 0.000 0.451 7 P HA -0.177 nan 4.420 nan 0.000 0.262 7 P C -2.513 174.837 177.300 0.082 0.000 1.118 7 P CA 0.073 63.221 63.100 0.081 0.000 0.754 7 P CB -0.199 31.548 31.700 0.079 0.000 0.706 8 P HA 0.225 nan 4.420 nan 0.000 0.297 8 P C -0.648 176.685 177.300 0.055 0.000 1.331 8 P CA 0.004 63.142 63.100 0.064 0.000 0.803 8 P CB 1.090 32.827 31.700 0.062 0.000 0.929 9 S N 1.479 117.213 115.700 0.055 0.000 3.037 9 S HA 0.236 4.706 4.470 -0.000 0.000 0.855 9 S C -0.892 173.728 174.600 0.033 0.000 0.983 9 S CA 0.155 58.384 58.200 0.049 0.000 1.331 9 S CB -1.292 61.935 63.200 0.047 0.000 0.947 9 S HN 0.990 nan 8.310 nan 0.000 0.240 10 A N 2.667 125.502 122.820 0.024 0.000 1.897 10 A HA 0.522 4.842 4.320 -0.000 0.000 0.285 10 A C -0.373 177.205 177.584 -0.010 0.000 1.261 10 A CA 0.304 52.337 52.037 -0.006 0.000 0.936 10 A CB -0.134 18.849 19.000 -0.028 0.000 1.240 10 A HN 1.964 nan 8.150 nan 0.000 0.434 11 S N 0.866 116.567 115.700 0.001 0.000 2.442 11 S HA 0.798 5.268 4.470 -0.000 0.000 0.297 11 S C 0.459 175.052 174.600 -0.012 0.000 1.131 11 S CA -0.016 58.190 58.200 0.009 0.000 1.092 11 S CB 1.594 64.811 63.200 0.028 0.000 0.998 11 S HN 1.736 nan 8.310 nan 0.000 0.478 12 G N 1.688 110.474 108.800 -0.024 0.000 2.462 12 G HA2 0.534 4.494 3.960 -0.000 0.000 0.319 12 G HA3 0.534 4.494 3.960 -0.000 0.000 0.319 12 G C -0.408 174.482 174.900 -0.018 0.000 1.171 12 G CA -0.944 44.135 45.100 -0.035 0.000 0.920 12 G HN 0.796 nan 8.290 nan 0.000 0.499 13 S N -0.182 115.507 115.700 -0.020 0.000 2.549 13 S HA 0.125 4.595 4.470 -0.000 0.000 0.279 13 S C 0.443 175.029 174.600 -0.022 0.000 1.321 13 S CA -0.576 57.616 58.200 -0.014 0.000 1.054 13 S CB 1.294 64.486 63.200 -0.013 0.000 0.899 13 S HN 0.601 nan 8.310 nan 0.000 0.497 14 L N 3.150 124.363 121.223 -0.017 0.000 2.615 14 L HA 0.281 4.621 4.340 -0.000 0.000 0.284 14 L C 1.335 178.187 176.870 -0.029 0.000 1.237 14 L CA 1.684 56.510 54.840 -0.024 0.000 0.905 14 L CB -0.379 41.666 42.059 -0.023 0.000 1.149 14 L HN 1.031 nan 8.230 nan 0.000 0.499 15 G N 1.875 110.653 108.800 -0.037 0.000 2.383 15 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.229 15 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.229 15 G C 0.374 175.244 174.900 -0.051 0.000 1.089 15 G CA 0.570 45.645 45.100 -0.040 0.000 0.640 15 G HN 0.883 nan 8.290 nan 0.000 0.510 16 Q N 0.653 120.423 119.800 -0.051 0.000 2.930 16 Q HA 0.665 5.005 4.340 -0.000 0.000 0.329 16 Q C 0.898 176.846 176.000 -0.086 0.000 1.142 16 Q CA 0.748 56.515 55.803 -0.060 0.000 0.462 16 Q CB 0.042 28.751 28.738 -0.049 0.000 5.313 16 Q HN 1.332 nan 8.270 nan 0.000 0.331 17 S N -1.465 114.180 115.700 -0.092 0.000 2.618 17 S HA 0.694 5.164 4.470 -0.000 0.000 0.277 17 S C -1.437 173.091 174.600 -0.121 0.000 1.138 17 S CA -0.638 57.487 58.200 -0.126 0.000 0.844 17 S CB 2.030 65.156 63.200 -0.124 0.000 1.127 17 S HN 0.768 nan 8.310 nan 0.000 0.474 18 V N 1.314 121.129 119.914 -0.165 0.000 2.777 18 V HA 0.718 4.838 4.120 -0.000 0.000 0.306 18 V C -1.132 174.833 176.094 -0.214 0.000 1.112 18 V CA -0.025 62.175 62.300 -0.166 0.000 0.917 18 V CB 2.169 33.891 31.823 -0.169 0.000 1.018 18 V HN 1.160 nan 8.190 nan 0.000 0.426 19 T N 7.535 121.985 114.554 -0.173 0.000 2.829 19 T HA 0.701 5.051 4.350 -0.000 0.000 0.280 19 T C -0.727 173.861 174.700 -0.186 0.000 0.999 19 T CA -0.100 61.886 62.100 -0.191 0.000 0.983 19 T CB 1.153 69.946 68.868 -0.125 0.000 0.968 19 T HN 0.465 nan 8.240 nan 0.000 0.446 20 I N 3.041 123.446 120.570 -0.276 0.000 2.362 20 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 20 I C 0.717 176.818 176.117 -0.026 0.000 0.994 20 I CA -0.498 60.688 61.300 -0.189 0.000 1.158 20 I CB 1.626 39.433 38.000 -0.321 0.000 1.315 20 I HN 0.620 nan 8.210 nan 0.000 0.451 21 S N 4.032 119.820 115.700 0.147 0.000 2.617 21 S HA 0.597 5.067 4.470 -0.000 0.000 0.269 21 S C -0.198 174.658 174.600 0.426 0.000 1.292 21 S CA -0.735 57.629 58.200 0.273 0.000 1.010 21 S CB 1.617 64.908 63.200 0.151 0.000 0.944 21 S HN 0.844 nan 8.310 nan 0.000 0.536 22 c N 2.441 121.246 118.600 0.342 0.000 2.660 22 c HA 0.635 5.205 4.570 -0.000 0.000 0.336 22 c C -0.417 173.725 174.090 0.087 0.000 1.058 22 c CA -0.241 56.181 56.329 0.154 0.000 1.368 22 c CB -0.243 42.203 42.510 -0.106 0.000 1.884 22 c HN 0.911 nan 8.230 nan 0.000 0.454 23 T N 4.954 119.556 114.554 0.081 0.000 2.749 23 T HA 0.710 5.060 4.350 -0.000 0.000 0.287 23 T C 0.673 175.401 174.700 0.046 0.000 0.970 23 T CA 0.345 62.482 62.100 0.061 0.000 0.980 23 T CB 1.501 70.406 68.868 0.062 0.000 0.924 23 T HN 1.059 nan 8.240 nan 0.000 0.456 24 G N 2.331 111.154 108.800 0.038 0.000 3.264 24 G HA2 0.714 4.674 3.960 -0.000 0.000 0.168 24 G HA3 0.714 4.674 3.960 -0.000 0.000 0.168 24 G C -0.587 174.333 174.900 0.034 0.000 1.145 24 G CA -0.491 44.630 45.100 0.035 0.000 0.855 24 G HN 0.637 nan 8.290 nan 0.000 0.629 25 T N -0.508 114.067 114.554 0.036 0.000 2.910 25 T HA 0.456 4.806 4.350 -0.000 0.000 0.287 25 T C 1.345 176.062 174.700 0.028 0.000 1.050 25 T CA -0.068 62.050 62.100 0.030 0.000 1.011 25 T CB 1.626 70.511 68.868 0.029 0.000 1.195 25 T HN 0.262 nan 8.240 nan 0.000 0.540 26 S N 0.866 116.574 115.700 0.013 0.000 2.383 26 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 26 S C 2.094 176.687 174.600 -0.011 0.000 1.026 26 S CA 0.970 59.166 58.200 -0.008 0.000 0.981 26 S CB -0.298 62.893 63.200 -0.015 0.000 0.818 26 S HN 0.631 nan 8.310 nan 0.000 0.472 27 S N 1.586 117.300 115.700 0.024 0.000 2.515 27 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 27 S C 0.856 175.587 174.600 0.219 0.000 0.987 27 S CA 1.152 59.397 58.200 0.074 0.000 0.936 27 S CB -0.235 62.994 63.200 0.047 0.000 0.766 27 S HN 0.800 nan 8.310 nan 0.000 0.528 28 D N -0.306 120.200 120.400 0.178 0.000 3.100 28 D HA 0.144 4.784 4.640 -0.000 0.000 0.197 28 D C 1.478 177.938 176.300 0.268 0.000 1.362 28 D CA -0.393 53.748 54.000 0.236 0.000 1.477 28 D CB -0.439 40.411 40.800 0.084 0.000 1.048 28 D HN -0.046 nan 8.370 nan 0.000 0.186 29 V N 0.967 120.958 119.914 0.129 0.000 2.392 29 V HA -0.059 4.060 4.120 -0.000 0.000 0.249 29 V C 2.370 178.514 176.094 0.083 0.000 1.059 29 V CA 2.279 64.636 62.300 0.095 0.000 1.051 29 V CB -1.008 30.838 31.823 0.039 0.000 0.658 29 V HN 0.579 nan 8.190 nan 0.000 0.455 30 G N -0.649 108.184 108.800 0.055 0.000 2.650 30 G HA2 0.068 4.028 3.960 -0.000 0.000 0.214 30 G HA3 0.068 4.028 3.960 -0.000 0.000 0.214 30 G C 1.200 176.068 174.900 -0.053 0.000 1.136 30 G CA 0.732 45.836 45.100 0.007 0.000 0.789 30 G HN 0.628 nan 8.290 nan 0.000 0.536 31 G N -1.233 107.506 108.800 -0.100 0.000 3.519 31 G HA2 0.501 4.461 3.960 -0.000 0.000 0.269 31 G HA3 0.501 4.461 3.960 -0.000 0.000 0.269 31 G C -0.477 173.967 174.900 -0.760 0.000 1.028 31 G CA -0.332 44.510 45.100 -0.429 0.000 0.809 31 G HN 0.253 nan 8.290 nan 0.000 0.521 32 Y N -1.913 118.421 120.300 0.057 0.000 2.641 32 Y HA 0.377 4.927 4.550 0.000 0.000 0.333 32 Y C -0.454 175.467 175.900 0.035 0.000 1.174 32 Y CA -1.550 56.605 58.100 0.091 0.000 1.057 32 Y CB 0.923 39.507 38.460 0.207 0.000 1.322 32 Y HN -0.097 nan 8.280 nan 0.000 0.457 33 N N 0.344 119.126 118.700 0.136 0.000 2.558 33 N HA 0.209 4.949 4.740 -0.000 0.000 0.281 33 N C -1.733 173.623 175.510 -0.256 0.000 1.219 33 N CA -0.089 52.920 53.050 -0.068 0.000 0.942 33 N CB -0.051 38.357 38.487 -0.132 0.000 1.241 33 N HN 0.429 nan 8.380 nan 0.000 0.511 34 Y N -0.118 120.215 120.300 0.055 0.000 2.805 34 Y HA 0.408 4.957 4.550 -0.000 0.000 0.339 34 Y C -0.525 175.377 175.900 0.002 0.000 1.012 34 Y CA -0.775 57.326 58.100 0.003 0.000 1.262 34 Y CB 0.764 39.170 38.460 -0.090 0.000 1.100 34 Y HN -0.211 nan 8.280 nan 0.000 0.559 35 V N 1.730 121.681 119.914 0.062 0.000 2.483 35 V HA 0.489 4.609 4.120 -0.000 0.000 0.297 35 V C -0.312 175.747 176.094 -0.060 0.000 1.027 35 V CA -0.660 61.620 62.300 -0.032 0.000 0.855 35 V CB 1.976 33.756 31.823 -0.071 0.000 0.995 35 V HN 0.501 nan 8.190 nan 0.000 0.424 36 S N 3.642 119.250 115.700 -0.153 0.000 2.478 36 S HA 0.639 5.109 4.470 -0.000 0.000 0.312 36 S C -1.311 173.077 174.600 -0.354 0.000 1.094 36 S CA -0.514 57.566 58.200 -0.201 0.000 1.081 36 S CB 0.977 64.053 63.200 -0.208 0.000 1.007 36 S HN 0.640 nan 8.310 nan 0.000 0.475 37 W N 3.056 124.235 121.300 -0.201 0.000 2.529 37 W HA 0.596 5.256 4.660 -0.000 0.000 0.321 37 W C -0.995 175.389 176.519 -0.226 0.000 1.047 37 W CA -0.633 56.668 57.345 -0.073 0.000 1.216 37 W CB 1.008 30.497 29.460 0.048 0.000 1.357 37 W HN 0.572 nan 8.180 nan 0.000 0.489 38 Y N 1.348 121.914 120.300 0.443 0.000 2.485 38 Y HA 0.282 4.832 4.550 -0.000 0.000 0.345 38 Y C 0.861 176.861 175.900 0.165 0.000 0.998 38 Y CA -1.168 57.093 58.100 0.268 0.000 1.059 38 Y CB 1.669 40.298 38.460 0.282 0.000 1.234 38 Y HN 0.453 nan 8.280 nan 0.000 0.461 39 Q N 0.805 120.656 119.800 0.085 0.000 1.608 39 Q HA 0.109 4.449 4.340 -0.000 0.000 0.634 39 Q C -0.689 175.177 176.000 -0.223 0.000 0.919 39 Q CA 0.319 55.898 55.803 -0.373 0.000 0.853 39 Q CB 0.295 28.736 28.738 -0.495 0.000 1.994 39 Q HN 0.728 nan 8.270 nan 0.000 0.325 40 Q N 0.673 120.333 119.800 -0.233 0.000 2.212 40 Q HA -0.136 4.204 4.340 -0.000 0.000 0.304 40 Q C -1.795 174.090 176.000 -0.191 0.000 1.070 40 Q CA -0.296 55.436 55.803 -0.119 0.000 0.679 40 Q CB -0.806 27.978 28.738 0.077 0.000 0.830 40 Q HN 0.585 nan 8.270 nan 0.000 0.321 41 H N 1.417 120.450 119.070 -0.063 0.000 2.511 41 H HA 0.430 4.986 4.556 -0.000 0.000 0.346 41 H C 0.509 175.820 175.328 -0.028 0.000 1.128 41 H CA 0.416 56.429 56.048 -0.058 0.000 1.342 41 H CB 1.261 30.990 29.762 -0.055 0.000 1.470 41 H HN 0.692 nan 8.280 nan 0.000 0.546 42 A N 1.914 124.813 122.820 0.131 0.000 2.573 42 A HA 0.137 4.457 4.320 -0.000 0.000 0.266 42 A C 1.626 179.237 177.584 0.045 0.000 1.007 42 A CA 1.123 53.202 52.037 0.069 0.000 0.878 42 A CB -1.074 17.954 19.000 0.046 0.000 0.886 42 A HN 1.058 nan 8.150 nan 0.000 0.507 43 G N 2.291 111.112 108.800 0.035 0.000 2.328 43 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.256 43 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.256 43 G C 0.666 175.573 174.900 0.011 0.000 1.014 43 G CA 1.074 46.184 45.100 0.017 0.000 0.620 43 G HN 0.863 nan 8.290 nan 0.000 0.530 44 K N 0.701 121.118 120.400 0.027 0.000 2.440 44 K HA 0.674 4.994 4.320 -0.000 0.000 0.252 44 K C 0.835 177.436 176.600 0.002 0.000 1.044 44 K CA -0.038 56.261 56.287 0.020 0.000 0.962 44 K CB 0.512 33.041 32.500 0.049 0.000 1.269 44 K HN 0.513 nan 8.250 nan 0.000 0.505 45 A N 1.564 124.380 122.820 -0.007 0.000 2.340 45 A HA 0.351 4.671 4.320 -0.000 0.000 0.268 45 A C -2.283 175.284 177.584 -0.028 0.000 1.100 45 A CA -1.330 50.690 52.037 -0.029 0.000 0.803 45 A CB -0.209 18.775 19.000 -0.027 0.000 1.043 45 A HN 0.304 nan 8.150 nan 0.000 0.488 46 P HA 0.145 nan 4.420 nan 0.000 0.266 46 P C -0.621 176.706 177.300 0.045 0.000 1.195 46 P CA 0.255 63.336 63.100 -0.031 0.000 0.768 46 P CB 0.414 32.009 31.700 -0.175 0.000 0.838 47 K N 2.612 123.084 120.400 0.120 0.000 2.507 47 K HA 0.323 4.643 4.320 -0.000 0.000 0.251 47 K C -1.313 175.402 176.600 0.192 0.000 0.943 47 K CA -0.753 55.598 56.287 0.107 0.000 0.794 47 K CB 1.502 33.998 32.500 -0.008 0.000 1.188 47 K HN 0.090 nan 8.250 nan 0.000 0.428 48 V N 6.677 126.686 119.914 0.158 0.000 2.470 48 V HA 0.086 4.206 4.120 -0.000 0.000 0.276 48 V C 1.171 177.247 176.094 -0.030 0.000 1.040 48 V CA -0.022 62.274 62.300 -0.006 0.000 1.008 48 V CB 0.360 32.145 31.823 -0.063 0.000 0.990 48 V HN 0.769 nan 8.190 nan 0.000 0.477 49 I N 2.083 122.624 120.570 -0.048 0.000 4.057 49 I HA 0.549 4.719 4.170 -0.000 0.000 0.334 49 I C 0.282 176.419 176.117 0.034 0.000 1.308 49 I CA 0.590 61.840 61.300 -0.084 0.000 1.125 49 I CB 0.449 38.246 38.000 -0.338 0.000 1.034 49 I HN 0.380 nan 8.210 nan 0.000 0.401 50 I N 1.555 122.183 120.570 0.097 0.000 2.667 50 I HA 0.313 4.483 4.170 -0.000 0.000 0.288 50 I C -1.195 175.040 176.117 0.198 0.000 1.267 50 I CA -0.596 60.820 61.300 0.192 0.000 1.055 50 I CB 2.023 40.171 38.000 0.248 0.000 1.294 50 I HN 0.133 nan 8.210 nan 0.000 0.429 51 Y N 3.070 123.369 120.300 -0.000 0.000 2.567 51 Y HA 0.697 5.247 4.550 -0.000 0.000 0.333 51 Y C 0.368 176.268 175.900 0.000 0.000 1.106 51 Y CA -2.431 55.669 58.100 -0.000 0.000 1.157 51 Y CB 0.483 38.956 38.460 0.022 0.000 1.277 51 Y HN 0.633 nan 8.280 nan 0.000 0.490 52 E N 1.097 121.247 120.200 -0.082 0.000 2.160 52 E HA -0.202 4.148 4.350 -0.000 0.000 0.180 52 E C 0.262 176.707 176.600 -0.258 0.000 1.452 52 E CA 1.110 57.324 56.400 -0.311 0.000 0.683 52 E CB -1.028 28.367 29.700 -0.508 0.000 1.072 52 E HN 0.802 nan 8.360 nan 0.000 0.332 53 V N -1.185 118.665 119.914 -0.107 0.000 0.516 53 V HA -0.510 3.610 4.120 -0.000 0.000 0.092 53 V C 1.117 177.215 176.094 0.007 0.000 2.243 53 V CA 2.499 64.780 62.300 -0.031 0.000 3.573 53 V CB -0.929 30.852 31.823 -0.070 0.000 0.862 53 V HN 0.831 nan 8.190 nan 0.000 0.902 54 N N -0.682 117.970 118.700 -0.080 0.000 2.307 54 N HA 0.170 4.910 4.740 -0.000 0.000 0.248 54 N C -0.380 175.065 175.510 -0.109 0.000 1.322 54 N CA -0.238 52.781 53.050 -0.051 0.000 0.861 54 N CB 0.563 39.023 38.487 -0.045 0.000 1.303 54 N HN 0.682 nan 8.380 nan 0.000 0.498 55 K N 1.059 121.320 120.400 -0.232 0.000 2.307 55 K HA 0.418 4.738 4.320 -0.000 0.000 0.263 55 K C -0.332 176.236 176.600 -0.053 0.000 0.973 55 K CA -0.478 55.607 56.287 -0.337 0.000 0.846 55 K CB 2.194 34.079 32.500 -1.025 0.000 1.100 55 K HN 0.015 nan 8.250 nan 0.000 0.438 56 R N 2.558 123.132 120.500 0.124 0.000 2.457 56 R HA 0.293 4.633 4.340 -0.000 0.000 0.284 56 R C -2.322 174.175 176.300 0.329 0.000 1.024 56 R CA -1.878 54.358 56.100 0.226 0.000 1.025 56 R CB 0.513 30.899 30.300 0.143 0.000 1.063 56 R HN 0.346 nan 8.270 nan 0.000 0.493 57 P HA 0.032 nan 4.420 nan 0.000 0.269 57 P C 0.168 177.513 177.300 0.074 0.000 1.215 57 P CA 0.064 63.209 63.100 0.075 0.000 0.780 57 P CB 0.784 32.477 31.700 -0.011 0.000 0.898 58 S N 1.631 117.358 115.700 0.045 0.000 2.392 58 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 58 S C 1.595 176.222 174.600 0.046 0.000 1.041 58 S CA 1.986 60.214 58.200 0.046 0.000 1.100 58 S CB -1.161 62.056 63.200 0.027 0.000 1.029 58 S HN 0.766 nan 8.310 nan 0.000 0.424 59 G N 1.605 110.426 108.800 0.034 0.000 3.741 59 G HA2 0.445 4.405 3.960 -0.000 0.000 0.263 59 G HA3 0.445 4.405 3.960 -0.000 0.000 0.263 59 G C -0.373 174.553 174.900 0.045 0.000 1.175 59 G CA -0.231 44.892 45.100 0.037 0.000 1.642 59 G HN 0.263 nan 8.290 nan 0.000 0.644 60 V N 0.826 120.776 119.914 0.059 0.000 2.713 60 V HA 0.315 4.435 4.120 -0.000 0.000 0.307 60 V C -1.874 174.294 176.094 0.122 0.000 1.052 60 V CA -1.846 60.495 62.300 0.069 0.000 0.967 60 V CB 2.128 33.983 31.823 0.053 0.000 1.019 60 V HN 0.180 nan 8.190 nan 0.000 0.459 61 P HA -0.038 nan 4.420 nan 0.000 0.255 61 P C 0.556 177.986 177.300 0.217 0.000 1.173 61 P CA 0.456 63.713 63.100 0.261 0.000 0.780 61 P CB -0.016 31.998 31.700 0.522 0.000 0.758 62 D N 3.358 123.830 120.400 0.120 0.000 2.401 62 D HA -0.227 4.413 4.640 -0.000 0.000 0.217 62 D C 0.773 177.101 176.300 0.047 0.000 0.978 62 D CA 1.190 55.234 54.000 0.073 0.000 0.951 62 D CB 0.050 40.877 40.800 0.046 0.000 0.879 62 D HN 0.233 nan 8.370 nan 0.000 0.497 63 R N -0.919 119.601 120.500 0.033 0.000 2.635 63 R HA 0.225 4.564 4.340 -0.000 0.000 0.393 63 R C -1.317 174.861 176.300 -0.204 0.000 1.070 63 R CA -0.561 55.500 56.100 -0.066 0.000 1.118 63 R CB -0.092 30.150 30.300 -0.097 0.000 1.341 63 R HN -0.002 nan 8.270 nan 0.000 0.628 64 F N 0.744 120.677 119.950 -0.028 0.000 2.385 64 F HA 0.416 4.943 4.527 -0.000 0.000 0.360 64 F C -0.012 175.752 175.800 -0.059 0.000 1.122 64 F CA -0.115 57.855 58.000 -0.050 0.000 1.090 64 F CB 1.706 40.703 39.000 -0.006 0.000 1.150 64 F HN -0.045 nan 8.300 nan 0.000 0.472 65 S N 2.108 117.822 115.700 0.022 0.000 2.500 65 S HA 0.831 5.301 4.470 -0.000 0.000 0.301 65 S C -0.075 174.518 174.600 -0.012 0.000 1.092 65 S CA -0.973 57.223 58.200 -0.006 0.000 1.030 65 S CB 1.795 64.961 63.200 -0.057 0.000 1.031 65 S HN 0.791 nan 8.310 nan 0.000 0.483 66 G N 0.756 109.575 108.800 0.032 0.000 2.452 66 G HA2 0.632 4.592 3.960 -0.000 0.000 0.324 66 G HA3 0.632 4.592 3.960 -0.000 0.000 0.324 66 G C -1.063 173.880 174.900 0.071 0.000 1.214 66 G CA -0.785 44.368 45.100 0.088 0.000 0.947 66 G HN 0.685 nan 8.290 nan 0.000 0.478 67 S N 0.746 116.515 115.700 0.116 0.000 2.599 67 S HA 0.273 4.743 4.470 -0.000 0.000 0.269 67 S C -0.602 174.060 174.600 0.103 0.000 1.135 67 S CA -0.867 57.380 58.200 0.078 0.000 1.027 67 S CB 1.716 64.941 63.200 0.042 0.000 1.129 67 S HN 0.723 nan 8.310 nan 0.000 0.458 68 K N 1.577 122.020 120.400 0.071 0.000 2.144 68 K HA 0.596 4.916 4.320 -0.000 0.000 0.270 68 K C 0.886 177.511 176.600 0.040 0.000 1.005 68 K CA -0.205 56.119 56.287 0.062 0.000 0.932 68 K CB 0.833 33.357 32.500 0.040 0.000 1.021 68 K HN 0.690 nan 8.250 nan 0.000 0.462 69 S N 1.949 117.673 115.700 0.041 0.000 3.128 69 S HA 0.367 4.837 4.470 -0.000 0.000 0.171 69 S C 1.073 175.685 174.600 0.019 0.000 0.707 69 S CA 0.075 58.291 58.200 0.027 0.000 0.851 69 S CB -0.029 63.189 63.200 0.029 0.000 0.872 69 S HN 0.629 nan 8.310 nan 0.000 0.724 70 G N 1.412 110.225 108.800 0.022 0.000 3.434 70 G HA2 0.265 4.225 3.960 -0.000 0.000 0.192 70 G HA3 0.265 4.225 3.960 -0.000 0.000 0.192 70 G C 0.051 174.965 174.900 0.023 0.000 1.704 70 G CA -0.257 44.852 45.100 0.015 0.000 0.936 70 G HN 0.502 nan 8.290 nan 0.000 0.623 71 N N 0.983 119.698 118.700 0.025 0.000 2.551 71 N HA 0.093 4.833 4.740 -0.000 0.000 0.199 71 N C -0.366 175.170 175.510 0.043 0.000 1.277 71 N CA 0.397 53.466 53.050 0.032 0.000 0.870 71 N CB 0.127 38.630 38.487 0.027 0.000 1.028 71 N HN 0.125 nan 8.380 nan 0.000 0.452 72 T N 0.032 114.617 114.554 0.051 0.000 2.864 72 T HA 0.627 4.977 4.350 -0.000 0.000 0.299 72 T C -0.146 174.614 174.700 0.100 0.000 1.011 72 T CA -0.772 61.373 62.100 0.075 0.000 0.975 72 T CB 1.668 70.578 68.868 0.070 0.000 0.962 72 T HN 0.123 nan 8.240 nan 0.000 0.448 73 A N 2.769 125.670 122.820 0.135 0.000 2.306 73 A HA 0.875 5.195 4.320 -0.000 0.000 0.330 73 A C -0.078 177.758 177.584 0.420 0.000 1.146 73 A CA -0.693 51.480 52.037 0.228 0.000 0.827 73 A CB 0.858 19.951 19.000 0.154 0.000 1.178 73 A HN 0.685 nan 8.150 nan 0.000 0.490 74 S N 1.022 116.972 115.700 0.416 0.000 2.619 74 S HA 0.496 4.966 4.470 -0.000 0.000 0.280 74 S C -1.108 173.500 174.600 0.013 0.000 1.150 74 S CA -0.448 57.891 58.200 0.231 0.000 0.978 74 S CB 1.229 64.483 63.200 0.089 0.000 1.041 74 S HN 0.644 nan 8.310 nan 0.000 0.485 75 L N 2.953 123.915 121.223 -0.435 0.000 2.287 75 L HA 0.523 4.863 4.340 -0.000 0.000 0.287 75 L C -0.634 175.988 176.870 -0.413 0.000 1.022 75 L CA -0.134 54.303 54.840 -0.671 0.000 0.814 75 L CB 1.481 42.673 42.059 -1.446 0.000 1.217 75 L HN 0.608 nan 8.230 nan 0.000 0.420 76 T N 3.959 118.346 114.554 -0.278 0.000 2.756 76 T HA 0.353 4.703 4.350 -0.000 0.000 0.290 76 T C -0.210 174.262 174.700 -0.380 0.000 0.985 76 T CA -0.281 61.657 62.100 -0.269 0.000 0.955 76 T CB 1.222 69.981 68.868 -0.181 0.000 0.930 76 T HN 0.283 nan 8.240 nan 0.000 0.451 77 V N 4.059 123.684 119.914 -0.482 0.000 2.406 77 V HA 0.545 4.664 4.120 -0.000 0.000 0.272 77 V C 0.514 176.349 176.094 -0.432 0.000 1.043 77 V CA -0.630 61.236 62.300 -0.724 0.000 0.915 77 V CB 1.246 32.635 31.823 -0.724 0.000 0.988 77 V HN 0.865 nan 8.190 nan 0.000 0.466 78 S N 3.775 119.226 115.700 -0.415 0.000 2.578 78 S HA 0.722 5.192 4.470 -0.000 0.000 0.301 78 S C 0.590 175.061 174.600 -0.214 0.000 1.091 78 S CA 0.304 58.357 58.200 -0.244 0.000 1.032 78 S CB 1.486 64.576 63.200 -0.184 0.000 1.064 78 S HN 2.255 nan 8.310 nan 0.000 0.508 79 G N 2.878 111.594 108.800 -0.141 0.000 2.353 79 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.294 79 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.294 79 G C -0.106 174.736 174.900 -0.096 0.000 1.077 79 G CA 0.079 45.119 45.100 -0.099 0.000 1.098 79 G HN 0.935 nan 8.290 nan 0.000 0.511 80 L N 0.460 121.625 121.223 -0.096 0.000 2.791 80 L HA 0.037 4.377 4.340 -0.000 0.000 0.276 80 L C 1.256 178.104 176.870 -0.036 0.000 1.136 80 L CA 0.412 55.207 54.840 -0.075 0.000 1.008 80 L CB 0.072 42.090 42.059 -0.070 0.000 1.348 80 L HN 0.525 nan 8.230 nan 0.000 0.476 81 Q N 2.090 121.882 119.800 -0.013 0.000 2.327 81 Q HA 0.242 4.582 4.340 -0.000 0.000 0.254 81 Q C 1.079 177.096 176.000 0.028 0.000 0.952 81 Q CA 0.139 55.950 55.803 0.015 0.000 0.884 81 Q CB 1.287 30.055 28.738 0.051 0.000 1.224 81 Q HN 0.701 nan 8.270 nan 0.000 0.422 82 A N 2.686 125.506 122.820 0.001 0.000 1.902 82 A HA -0.219 4.100 4.320 -0.000 0.000 0.217 82 A C 1.721 179.317 177.584 0.021 0.000 1.181 82 A CA 1.641 53.669 52.037 -0.016 0.000 0.623 82 A CB -0.473 18.482 19.000 -0.076 0.000 0.818 82 A HN 0.897 nan 8.150 nan 0.000 0.443 83 E N 0.446 120.662 120.200 0.026 0.000 2.401 83 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 83 E C 0.211 176.933 176.600 0.204 0.000 1.023 83 E CA 1.283 57.703 56.400 0.033 0.000 0.859 83 E CB -0.575 29.139 29.700 0.025 0.000 0.780 83 E HN 0.549 nan 8.360 nan 0.000 0.523 84 D N 1.603 122.141 120.400 0.230 0.000 2.312 84 D HA -0.043 4.597 4.640 -0.000 0.000 0.211 84 D C 0.096 176.624 176.300 0.380 0.000 0.964 84 D CA 0.362 54.580 54.000 0.364 0.000 0.877 84 D CB -0.139 40.836 40.800 0.291 0.000 0.924 84 D HN 0.320 nan 8.370 nan 0.000 0.515 85 E N 0.850 121.208 120.200 0.263 0.000 2.606 85 E HA 0.257 4.607 4.350 -0.000 0.000 0.248 85 E C 0.015 176.796 176.600 0.302 0.000 1.005 85 E CA 0.347 56.891 56.400 0.241 0.000 0.946 85 E CB 0.612 30.409 29.700 0.162 0.000 0.928 85 E HN 0.131 nan 8.360 nan 0.000 0.494 86 A N 4.162 127.123 122.820 0.234 0.000 2.483 86 A HA 0.284 4.604 4.320 -0.000 0.000 0.294 86 A C -1.461 176.097 177.584 -0.044 0.000 1.077 86 A CA -0.933 51.119 52.037 0.025 0.000 0.633 86 A CB 1.105 19.881 19.000 -0.374 0.000 1.318 86 A HN 0.466 nan 8.150 nan 0.000 0.455 87 D N -0.164 120.121 120.400 -0.191 0.000 2.253 87 D HA 0.577 5.217 4.640 -0.000 0.000 0.249 87 D C -1.493 174.546 176.300 -0.435 0.000 1.049 87 D CA 0.780 54.640 54.000 -0.233 0.000 0.929 87 D CB 1.031 41.666 40.800 -0.274 0.000 1.176 87 D HN 0.363 nan 8.370 nan 0.000 0.437 88 Y N 0.641 120.750 120.300 -0.320 0.000 2.346 88 Y HA 0.292 4.842 4.550 -0.000 0.000 0.332 88 Y C -0.731 175.145 175.900 -0.039 0.000 0.985 88 Y CA -0.883 57.191 58.100 -0.043 0.000 1.112 88 Y CB 1.200 39.700 38.460 0.066 0.000 1.170 88 Y HN 0.209 nan 8.280 nan 0.000 0.447 89 Y N 1.886 122.521 120.300 0.559 0.000 2.429 89 Y HA 0.605 5.155 4.550 -0.000 0.000 0.342 89 Y C 0.380 176.555 175.900 0.457 0.000 1.004 89 Y CA -1.384 57.014 58.100 0.496 0.000 1.075 89 Y CB 1.281 39.998 38.460 0.427 0.000 1.214 89 Y HN 0.728 nan 8.280 nan 0.000 0.455 90 c N 0.344 119.045 118.600 0.169 0.000 2.345 90 c HA 0.980 5.550 4.570 -0.000 0.000 0.370 90 c C 0.012 173.939 174.090 -0.271 0.000 1.209 90 c CA -0.669 55.376 56.329 -0.474 0.000 2.133 90 c CB 0.835 42.632 42.510 -1.188 0.000 2.293 90 c HN 0.971 nan 8.230 nan 0.000 0.544 91 S N 0.268 115.724 115.700 -0.408 0.000 2.588 91 S HA 0.769 5.239 4.470 -0.000 0.000 0.269 91 S C -1.076 173.433 174.600 -0.153 0.000 1.157 91 S CA -0.301 57.647 58.200 -0.420 0.000 0.824 91 S CB 1.373 63.970 63.200 -1.005 0.000 1.126 91 S HN 1.474 nan 8.310 nan 0.000 0.464 92 S N 0.219 115.910 115.700 -0.014 0.000 2.540 92 S HA 0.593 5.063 4.470 -0.000 0.000 0.275 92 S C -1.313 173.261 174.600 -0.043 0.000 1.123 92 S CA -0.593 57.622 58.200 0.025 0.000 0.907 92 S CB 0.826 64.030 63.200 0.008 0.000 1.081 92 S HN 0.764 nan 8.310 nan 0.000 0.476 93 Y N 2.868 122.896 120.300 -0.453 0.000 2.641 93 Y HA 0.273 4.823 4.550 -0.000 0.000 0.351 93 Y C 0.706 176.252 175.900 -0.591 0.000 1.269 93 Y CA 0.612 58.224 58.100 -0.814 0.000 1.485 93 Y CB 0.450 38.283 38.460 -1.044 0.000 1.364 93 Y HN 0.692 nan 8.280 nan 0.000 0.651 94 E N 3.459 123.055 120.200 -1.006 0.000 2.829 94 E HA 0.307 4.657 4.350 -0.000 0.000 0.369 94 E C -0.035 176.108 176.600 -0.762 0.000 1.097 94 E CA 0.500 56.547 56.400 -0.587 0.000 0.822 94 E CB -0.472 29.072 29.700 -0.260 0.000 1.502 94 E HN 1.094 nan 8.360 nan 0.000 0.387 95 G N 2.101 110.288 108.800 -1.020 0.000 2.682 95 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.256 95 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.256 95 G C 0.033 174.460 174.900 -0.787 0.000 1.333 95 G CA -0.006 44.678 45.100 -0.694 0.000 0.904 95 G HN 1.269 nan 8.290 nan 0.000 0.569 96 S N -0.045 115.488 115.700 -0.277 0.000 3.602 96 S HA 0.072 4.542 4.470 -0.000 0.000 0.408 96 S C 0.691 175.234 174.600 -0.094 0.000 0.779 96 S CA 1.318 59.461 58.200 -0.096 0.000 1.992 96 S CB -0.254 62.917 63.200 -0.047 0.000 1.120 96 S HN 1.549 nan 8.310 nan 0.000 0.624 97 D N 0.889 121.319 120.400 0.050 0.000 2.860 97 D HA -0.163 4.477 4.640 -0.000 0.000 0.229 97 D C 0.215 176.535 176.300 0.032 0.000 1.169 97 D CA 1.293 55.376 54.000 0.138 0.000 0.737 97 D CB -1.220 39.629 40.800 0.082 0.000 1.080 97 D HN 0.767 nan 8.370 nan 0.000 0.424 98 N N -0.494 118.105 118.700 -0.168 0.000 2.566 98 N HA 0.667 5.407 4.740 -0.000 0.000 0.299 98 N C -0.249 175.238 175.510 -0.039 0.000 1.277 98 N CA -0.101 52.907 53.050 -0.069 0.000 0.965 98 N CB 0.582 39.009 38.487 -0.099 0.000 1.142 98 N HN -0.054 nan 8.380 nan 0.000 0.596 99 F N 0.009 119.932 119.950 -0.046 0.000 3.127 99 F HA 0.187 4.714 4.527 -0.000 0.000 0.356 99 F C -0.706 175.096 175.800 0.004 0.000 1.208 99 F CA -0.602 57.386 58.000 -0.020 0.000 1.250 99 F CB 0.636 39.657 39.000 0.034 0.000 1.581 99 F HN 0.033 nan 8.300 nan 0.000 0.691 100 V N 4.722 124.744 119.914 0.180 0.000 2.834 100 V HA 0.612 4.732 4.120 -0.000 0.000 0.313 100 V C -1.052 175.095 176.094 0.090 0.000 1.060 100 V CA -0.519 61.868 62.300 0.145 0.000 0.989 100 V CB 2.104 33.971 31.823 0.073 0.000 1.041 100 V HN 0.506 nan 8.190 nan 0.000 0.459 101 F N 1.731 121.718 119.950 0.061 0.000 2.546 101 F HA 0.724 5.251 4.527 -0.000 0.000 0.320 101 F C 0.770 176.610 175.800 0.066 0.000 1.076 101 F CA -0.284 57.749 58.000 0.054 0.000 0.928 101 F CB 2.015 41.010 39.000 -0.009 0.000 1.189 101 F HN 0.602 nan 8.300 nan 0.000 0.465 102 G N 0.445 109.419 108.800 0.290 0.000 2.476 102 G HA2 0.364 4.324 3.960 -0.000 0.000 0.269 102 G HA3 0.364 4.324 3.960 -0.000 0.000 0.269 102 G C 0.686 175.782 174.900 0.326 0.000 1.195 102 G CA -0.194 45.042 45.100 0.227 0.000 0.843 102 G HN 0.748 nan 8.290 nan 0.000 0.545 103 T N -0.217 114.480 114.554 0.239 0.000 2.737 103 T HA 0.221 4.571 4.350 -0.000 0.000 0.269 103 T C 1.375 176.259 174.700 0.307 0.000 1.040 103 T CA 1.139 63.374 62.100 0.226 0.000 1.142 103 T CB -0.595 68.364 68.868 0.152 0.000 0.861 103 T HN 2.155 nan 8.240 nan 0.000 0.456 104 G N 0.667 109.633 108.800 0.277 0.000 2.770 104 G HA2 0.218 4.178 3.960 -0.000 0.000 0.686 104 G HA3 0.218 4.178 3.960 -0.000 0.000 0.686 104 G C -0.552 174.363 174.900 0.026 0.000 1.180 104 G CA -0.688 44.457 45.100 0.076 0.000 0.767 104 G HN 0.530 nan 8.290 nan 0.000 0.646 105 T N 0.674 115.223 114.554 -0.008 0.000 2.929 105 T HA 0.705 5.055 4.350 -0.000 0.000 0.284 105 T C 0.190 174.908 174.700 0.030 0.000 1.014 105 T CA -0.669 61.468 62.100 0.062 0.000 1.051 105 T CB 2.343 71.282 68.868 0.119 0.000 1.028 105 T HN 0.688 nan 8.240 nan 0.000 0.485 106 K N 1.403 121.842 120.400 0.066 0.000 2.274 106 K HA 0.606 4.926 4.320 -0.000 0.000 0.262 106 K C -1.452 175.217 176.600 0.115 0.000 0.961 106 K CA -0.675 55.667 56.287 0.091 0.000 0.833 106 K CB 1.089 33.636 32.500 0.079 0.000 1.102 106 K HN 0.400 nan 8.250 nan 0.000 0.436 107 V N 3.563 123.585 119.914 0.181 0.000 2.513 107 V HA 0.418 4.538 4.120 -0.000 0.000 0.299 107 V C -0.231 175.951 176.094 0.146 0.000 1.035 107 V CA -0.578 61.808 62.300 0.144 0.000 0.889 107 V CB 1.759 33.667 31.823 0.141 0.000 0.988 107 V HN 1.017 nan 8.190 nan 0.000 0.440 108 T N 1.423 116.034 114.554 0.095 0.000 2.930 108 T HA 0.723 5.073 4.350 -0.000 0.000 0.290 108 T C -0.708 174.036 174.700 0.073 0.000 1.052 108 T CA -0.786 61.375 62.100 0.102 0.000 1.017 108 T CB 1.973 70.901 68.868 0.102 0.000 1.137 108 T HN 0.237 nan 8.240 nan 0.000 0.511 109 V N 2.461 122.422 119.914 0.078 0.000 2.250 109 V HA 0.290 4.410 4.120 -0.000 0.000 0.268 109 V C 0.049 176.169 176.094 0.044 0.000 1.043 109 V CA -0.770 61.557 62.300 0.045 0.000 0.814 109 V CB 0.294 32.138 31.823 0.034 0.000 1.072 109 V HN 0.775 nan 8.190 nan 0.000 0.451 110 L N 4.279 125.525 121.223 0.038 0.000 2.534 110 L HA 0.418 4.758 4.340 -0.000 0.000 0.271 110 L C 1.247 178.132 176.870 0.026 0.000 1.178 110 L CA 1.141 56.005 54.840 0.041 0.000 0.907 110 L CB 0.346 42.424 42.059 0.031 0.000 1.164 110 L HN 0.896 nan 8.230 nan 0.000 0.482 111 G N 2.440 111.263 108.800 0.038 0.000 2.186 111 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.130 111 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.130 111 G C -0.111 174.792 174.900 0.003 0.000 1.031 111 G CA -0.712 44.403 45.100 0.026 0.000 0.697 111 G HN 0.563 nan 8.290 nan 0.000 0.494 112 Q N 0.962 120.758 119.800 -0.007 0.000 2.288 112 Q HA 0.419 4.759 4.340 -0.000 0.000 0.254 112 Q C -1.843 174.122 176.000 -0.059 0.000 0.932 112 Q CA -1.423 54.296 55.803 -0.141 0.000 0.902 112 Q CB 1.394 29.886 28.738 -0.410 0.000 1.203 112 Q HN 0.289 nan 8.270 nan 0.000 0.415 113 P HA 0.104 nan 4.420 nan 0.000 0.276 113 P C -0.916 176.468 177.300 0.141 0.000 1.230 113 P CA -0.349 62.770 63.100 0.032 0.000 0.776 113 P CB 0.784 32.489 31.700 0.009 0.000 0.888 114 K N 1.582 122.123 120.400 0.235 0.000 2.440 114 K HA 0.432 4.752 4.320 -0.000 0.000 0.270 114 K C 0.154 176.914 176.600 0.267 0.000 0.980 114 K CA 0.444 56.923 56.287 0.320 0.000 0.953 114 K CB -0.086 32.535 32.500 0.201 0.000 0.925 114 K HN 0.614 nan 8.250 nan 0.000 0.497 115 A N 2.957 125.981 122.820 0.340 0.000 2.456 115 A HA 0.398 4.718 4.320 -0.000 0.000 0.288 115 A C -1.069 176.660 177.584 0.241 0.000 1.042 115 A CA -0.974 51.209 52.037 0.244 0.000 0.738 115 A CB 0.724 19.853 19.000 0.215 0.000 1.266 115 A HN 0.611 nan 8.150 nan 0.000 0.407 116 N N 2.392 121.197 118.700 0.174 0.000 2.513 116 N HA 0.547 5.287 4.740 -0.000 0.000 0.274 116 N C -2.674 172.838 175.510 0.003 0.000 1.189 116 N CA -1.076 52.036 53.050 0.104 0.000 0.975 116 N CB 0.753 39.328 38.487 0.148 0.000 1.157 116 N HN 0.404 nan 8.380 nan 0.000 0.465 117 P HA 0.171 nan 4.420 nan 0.000 0.278 117 P C -0.357 176.953 177.300 0.017 0.000 1.238 117 P CA -0.199 62.903 63.100 0.003 0.000 0.794 117 P CB 0.461 32.101 31.700 -0.099 0.000 0.955 118 T N 1.657 116.242 114.554 0.051 0.000 2.869 118 T HA 0.273 4.623 4.350 -0.000 0.000 0.295 118 T C -0.124 174.581 174.700 0.010 0.000 0.987 118 T CA -0.016 62.097 62.100 0.022 0.000 1.109 118 T CB 0.092 68.976 68.868 0.026 0.000 0.932 118 T HN 0.056 nan 8.240 nan 0.000 0.518 119 V N 5.021 124.918 119.914 -0.029 0.000 2.326 119 V HA 0.342 4.462 4.120 -0.000 0.000 0.281 119 V C 0.154 176.191 176.094 -0.095 0.000 1.015 119 V CA -0.821 61.444 62.300 -0.058 0.000 0.823 119 V CB 1.511 33.284 31.823 -0.084 0.000 1.009 119 V HN 0.974 nan 8.190 nan 0.000 0.436 120 T N 6.230 120.715 114.554 -0.115 0.000 2.758 120 T HA 0.607 4.957 4.350 -0.000 0.000 0.285 120 T C -0.521 173.970 174.700 -0.349 0.000 0.981 120 T CA -0.321 61.606 62.100 -0.289 0.000 0.965 120 T CB 1.519 70.168 68.868 -0.365 0.000 0.927 120 T HN 0.346 nan 8.240 nan 0.000 0.448 121 L N 4.225 125.235 121.223 -0.354 0.000 2.307 121 L HA 0.725 5.064 4.340 -0.000 0.000 0.284 121 L C -1.606 175.106 176.870 -0.264 0.000 1.023 121 L CA -0.674 54.063 54.840 -0.171 0.000 0.810 121 L CB 0.351 42.389 42.059 -0.034 0.000 1.231 121 L HN 0.537 nan 8.230 nan 0.000 0.423 122 F N 5.789 125.785 119.950 0.076 0.000 2.520 122 F HA 0.673 5.200 4.527 -0.000 0.000 0.322 122 F C -2.056 173.739 175.800 -0.009 0.000 1.103 122 F CA -1.817 56.206 58.000 0.038 0.000 0.926 122 F CB 1.471 40.481 39.000 0.017 0.000 1.154 122 F HN 0.413 nan 8.300 nan 0.000 0.453 123 P HA 0.269 nan 4.420 nan 0.000 0.278 123 P C -2.752 174.394 177.300 -0.257 0.000 1.258 123 P CA -2.064 60.942 63.100 -0.157 0.000 0.811 123 P CB 0.359 32.080 31.700 0.035 0.000 1.063 124 P HA -0.086 nan 4.420 nan 0.000 0.255 124 P C 0.583 177.766 177.300 -0.195 0.000 1.151 124 P CA 0.852 63.670 63.100 -0.469 0.000 0.767 124 P CB -0.382 30.826 31.700 -0.821 0.000 0.736 125 S N 2.144 117.762 115.700 -0.137 0.000 2.569 125 S HA 0.019 4.489 4.470 -0.000 0.000 0.274 125 S C 1.401 175.979 174.600 -0.036 0.000 1.353 125 S CA 0.194 58.352 58.200 -0.070 0.000 1.023 125 S CB 0.296 63.446 63.200 -0.084 0.000 0.876 125 S HN 0.396 nan 8.310 nan 0.000 0.540 126 S N 2.558 118.255 115.700 -0.004 0.000 2.351 126 S HA -0.189 4.281 4.470 -0.000 0.000 0.220 126 S C 1.697 176.300 174.600 0.004 0.000 1.035 126 S CA 1.656 59.866 58.200 0.017 0.000 1.031 126 S CB -0.909 62.303 63.200 0.020 0.000 0.928 126 S HN 0.894 nan 8.310 nan 0.000 0.433 127 E N 1.848 122.041 120.200 -0.012 0.000 2.012 127 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 127 E C 2.098 178.683 176.600 -0.025 0.000 1.007 127 E CA 1.397 57.786 56.400 -0.019 0.000 0.816 127 E CB -0.476 29.206 29.700 -0.030 0.000 0.762 127 E HN 0.739 nan 8.360 nan 0.000 0.451 128 E N 0.893 121.067 120.200 -0.043 0.000 2.130 128 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 128 E C 1.995 178.572 176.600 -0.039 0.000 0.998 128 E CA 1.054 57.421 56.400 -0.055 0.000 0.806 128 E CB -0.163 29.486 29.700 -0.086 0.000 0.738 128 E HN 0.268 nan 8.360 nan 0.000 0.459 129 L N 0.574 121.781 121.223 -0.026 0.000 2.046 129 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 129 L C 2.877 179.754 176.870 0.012 0.000 1.077 129 L CA 1.134 55.977 54.840 0.004 0.000 0.747 129 L CB -0.558 41.523 42.059 0.037 0.000 0.896 129 L HN 0.208 nan 8.230 nan 0.000 0.432 130 Q N 0.202 120.006 119.800 0.007 0.000 2.062 130 Q HA -0.238 4.102 4.340 -0.000 0.000 0.209 130 Q C 2.186 178.187 176.000 0.001 0.000 0.996 130 Q CA 1.971 57.778 55.803 0.007 0.000 0.859 130 Q CB -0.603 28.136 28.738 0.003 0.000 0.920 130 Q HN 0.553 nan 8.270 nan 0.000 0.415 131 A N 1.006 123.821 122.820 -0.008 0.000 2.255 131 A HA -0.079 4.240 4.320 -0.000 0.000 0.206 131 A C 0.670 178.248 177.584 -0.010 0.000 1.193 131 A CA 0.391 52.420 52.037 -0.012 0.000 0.794 131 A CB -0.505 18.481 19.000 -0.022 0.000 0.794 131 A HN 0.556 nan 8.150 nan 0.000 0.481 132 N N -1.211 117.487 118.700 -0.003 0.000 2.776 132 N HA -0.132 4.608 4.740 -0.000 0.000 0.250 132 N C -0.692 174.816 175.510 -0.004 0.000 1.112 132 N CA 1.185 54.238 53.050 0.005 0.000 0.733 132 N CB -0.706 37.785 38.487 0.007 0.000 1.097 132 N HN 0.683 nan 8.380 nan 0.000 0.558 133 K N 0.006 120.392 120.400 -0.022 0.000 2.350 133 K HA 0.796 5.116 4.320 -0.000 0.000 0.241 133 K C -0.640 175.917 176.600 -0.071 0.000 0.994 133 K CA -0.505 55.757 56.287 -0.041 0.000 0.839 133 K CB 2.067 34.534 32.500 -0.054 0.000 1.244 133 K HN 0.153 nan 8.250 nan 0.000 0.443 134 A N 0.994 123.753 122.820 -0.103 0.000 2.374 134 A HA 0.591 4.911 4.320 -0.000 0.000 0.305 134 A C -1.082 176.370 177.584 -0.220 0.000 1.053 134 A CA -0.572 51.343 52.037 -0.205 0.000 0.726 134 A CB 1.547 20.403 19.000 -0.240 0.000 1.229 134 A HN 0.506 nan 8.150 nan 0.000 0.431 135 T N 3.177 117.584 114.554 -0.246 0.000 2.890 135 T HA 0.484 4.834 4.350 -0.000 0.000 0.295 135 T C -0.488 174.086 174.700 -0.209 0.000 0.993 135 T CA -0.197 61.786 62.100 -0.196 0.000 0.979 135 T CB 0.516 69.291 68.868 -0.154 0.000 0.967 135 T HN 0.498 nan 8.240 nan 0.000 0.441 136 L N 3.002 124.095 121.223 -0.217 0.000 2.326 136 L HA 0.637 4.977 4.340 -0.000 0.000 0.278 136 L C -0.071 176.912 176.870 0.189 0.000 1.092 136 L CA -0.858 53.944 54.840 -0.064 0.000 0.810 136 L CB 0.898 42.910 42.059 -0.079 0.000 1.153 136 L HN 0.286 nan 8.230 nan 0.000 0.439 137 V N 1.738 121.834 119.914 0.302 0.000 2.513 137 V HA 0.265 4.384 4.120 -0.000 0.000 0.299 137 V C -0.449 175.938 176.094 0.488 0.000 1.035 137 V CA -0.587 61.961 62.300 0.414 0.000 0.889 137 V CB 1.896 33.866 31.823 0.245 0.000 0.988 137 V HN 0.874 nan 8.190 nan 0.000 0.440 138 c N 6.896 125.731 118.600 0.392 0.000 2.264 138 c HA 0.523 5.093 4.570 -0.000 0.000 0.322 138 c C -0.185 173.990 174.090 0.142 0.000 1.210 138 c CA -0.670 55.712 56.329 0.088 0.000 1.539 138 c CB -0.605 41.687 42.510 -0.364 0.000 2.167 138 c HN 0.879 nan 8.230 nan 0.000 0.463 139 L N 7.276 128.601 121.223 0.171 0.000 2.265 139 L HA 0.544 4.884 4.340 -0.000 0.000 0.288 139 L C -0.639 176.291 176.870 0.099 0.000 1.058 139 L CA -0.125 54.824 54.840 0.181 0.000 0.809 139 L CB 0.939 43.172 42.059 0.291 0.000 1.179 139 L HN 0.663 nan 8.230 nan 0.000 0.429 140 I N 4.547 125.194 120.570 0.128 0.000 2.371 140 I HA 0.226 4.396 4.170 -0.000 0.000 0.282 140 I C -0.033 176.251 176.117 0.278 0.000 1.031 140 I CA -0.031 61.365 61.300 0.159 0.000 1.180 140 I CB 1.269 39.352 38.000 0.138 0.000 1.336 140 I HN 0.514 nan 8.210 nan 0.000 0.467 141 S N 2.659 118.482 115.700 0.205 0.000 2.600 141 S HA 0.517 4.987 4.470 -0.000 0.000 0.300 141 S C 0.026 174.690 174.600 0.106 0.000 1.087 141 S CA -0.708 57.567 58.200 0.124 0.000 0.965 141 S CB 2.082 65.326 63.200 0.075 0.000 1.089 141 S HN 0.647 nan 8.310 nan 0.000 0.496 142 D N -0.208 120.183 120.400 -0.014 0.000 3.059 142 D HA -0.144 4.496 4.640 -0.000 0.000 0.220 142 D C -0.143 176.190 176.300 0.056 0.000 1.169 142 D CA 1.173 55.169 54.000 -0.006 0.000 0.902 142 D CB -1.591 39.226 40.800 0.028 0.000 1.116 142 D HN 0.600 nan 8.370 nan 0.000 0.417 143 F N -0.525 119.438 119.950 0.023 0.000 2.403 143 F HA 0.595 5.122 4.527 -0.000 0.000 0.320 143 F C -0.125 175.769 175.800 0.157 0.000 1.176 143 F CA -0.861 57.098 58.000 -0.069 0.000 1.206 143 F CB 0.573 39.339 39.000 -0.390 0.000 1.235 143 F HN -0.051 nan 8.300 nan 0.000 0.565 144 Y N 2.196 122.674 120.300 0.296 0.000 2.480 144 Y HA 0.430 4.980 4.550 -0.000 0.000 0.329 144 Y C -2.857 173.257 175.900 0.356 0.000 1.127 144 Y CA -2.413 55.862 58.100 0.292 0.000 1.037 144 Y CB 2.152 40.733 38.460 0.201 0.000 1.320 144 Y HN 0.520 nan 8.280 nan 0.000 0.446 145 P HA 0.210 nan 4.420 nan 0.000 0.279 145 P C -0.105 176.921 177.300 -0.457 0.000 1.282 145 P CA -0.201 62.281 63.100 -1.029 0.000 0.788 145 P CB 0.830 32.062 31.700 -0.780 0.000 1.139 146 G N -0.777 107.521 108.800 -0.837 0.000 3.102 146 G HA2 0.441 4.401 3.960 -0.000 0.000 0.264 146 G HA3 0.441 4.401 3.960 -0.000 0.000 0.264 146 G C -0.158 174.576 174.900 -0.277 0.000 0.788 146 G CA 0.022 44.515 45.100 -1.011 0.000 2.029 146 G HN 0.685 nan 8.290 nan 0.000 0.608 147 A N 0.452 123.227 122.820 -0.076 0.000 2.513 147 A HA 0.735 5.054 4.320 -0.000 0.000 0.296 147 A C -1.381 176.081 177.584 -0.203 0.000 1.052 147 A CA -0.448 51.523 52.037 -0.110 0.000 0.714 147 A CB 2.030 20.962 19.000 -0.114 0.000 1.279 147 A HN 0.785 nan 8.150 nan 0.000 0.397 148 V N 0.892 120.657 119.914 -0.250 0.000 3.114 148 V HA 0.822 4.942 4.120 -0.000 0.000 0.308 148 V C -0.672 175.318 176.094 -0.173 0.000 1.168 148 V CA -0.301 61.812 62.300 -0.312 0.000 1.015 148 V CB 2.851 34.294 31.823 -0.632 0.000 1.050 148 V HN 1.017 nan 8.190 nan 0.000 0.433 149 T N 2.849 117.312 114.554 -0.152 0.000 2.815 149 T HA 0.554 4.904 4.350 -0.000 0.000 0.289 149 T C -0.870 173.756 174.700 -0.123 0.000 1.000 149 T CA -0.275 61.761 62.100 -0.107 0.000 0.958 149 T CB 1.294 70.115 68.868 -0.079 0.000 0.944 149 T HN 0.435 nan 8.240 nan 0.000 0.442 150 V N 2.848 122.693 119.914 -0.114 0.000 2.370 150 V HA 0.843 4.963 4.120 -0.000 0.000 0.279 150 V C 0.161 176.191 176.094 -0.107 0.000 1.029 150 V CA -0.769 61.432 62.300 -0.165 0.000 0.870 150 V CB 1.029 32.743 31.823 -0.182 0.000 0.984 150 V HN 1.049 nan 8.190 nan 0.000 0.451 151 A N 4.469 127.211 122.820 -0.129 0.000 2.414 151 A HA 0.886 5.206 4.320 -0.000 0.000 0.306 151 A C -1.555 176.018 177.584 -0.019 0.000 1.054 151 A CA -0.605 51.426 52.037 -0.010 0.000 0.724 151 A CB 1.111 20.117 19.000 0.011 0.000 1.267 151 A HN 0.750 nan 8.150 nan 0.000 0.418 152 W N 0.950 122.265 121.300 0.024 0.000 2.578 152 W HA 0.751 5.411 4.660 -0.000 0.000 0.353 152 W C 0.023 176.575 176.519 0.054 0.000 1.088 152 W CA -0.363 57.016 57.345 0.056 0.000 1.235 152 W CB 1.592 31.102 29.460 0.082 0.000 1.362 152 W HN 0.540 nan 8.180 nan 0.000 0.592 153 K N 1.002 121.622 120.400 0.367 0.000 2.477 153 K HA 0.800 5.120 4.320 -0.000 0.000 0.255 153 K C -1.266 175.406 176.600 0.121 0.000 0.952 153 K CA -0.860 55.537 56.287 0.184 0.000 0.826 153 K CB 2.166 34.725 32.500 0.099 0.000 1.331 153 K HN 0.411 nan 8.250 nan 0.000 0.437 154 A N 2.214 124.989 122.820 -0.074 0.000 2.310 154 A HA 0.478 4.798 4.320 -0.000 0.000 0.304 154 A C -1.081 176.368 177.584 -0.226 0.000 1.231 154 A CA -0.496 51.294 52.037 -0.411 0.000 0.799 154 A CB 0.170 18.843 19.000 -0.544 0.000 1.162 154 A HN 0.800 nan 8.150 nan 0.000 0.486 155 D N 2.252 122.536 120.400 -0.193 0.000 2.890 155 D HA -0.176 4.464 4.640 -0.000 0.000 0.226 155 D C 1.188 177.458 176.300 -0.050 0.000 1.207 155 D CA 2.338 56.286 54.000 -0.087 0.000 0.764 155 D CB -1.105 39.654 40.800 -0.068 0.000 0.948 155 D HN 1.860 nan 8.370 nan 0.000 0.404 156 G N 0.266 109.048 108.800 -0.029 0.000 2.341 156 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.292 156 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.292 156 G C 0.047 174.943 174.900 -0.008 0.000 1.021 156 G CA 0.745 45.840 45.100 -0.009 0.000 0.905 156 G HN 0.675 nan 8.290 nan 0.000 0.508 157 S N 0.117 115.810 115.700 -0.013 0.000 2.614 157 S HA 0.584 5.053 4.470 -0.000 0.000 0.288 157 S C -2.531 172.078 174.600 0.015 0.000 1.137 157 S CA -1.152 57.045 58.200 -0.005 0.000 0.992 157 S CB 3.001 66.190 63.200 -0.019 0.000 1.026 157 S HN 0.071 nan 8.310 nan 0.000 0.486 158 P HA -0.003 nan 4.420 nan 0.000 0.263 158 P C -0.607 176.727 177.300 0.057 0.000 1.168 158 P CA 0.062 63.196 63.100 0.057 0.000 0.759 158 P CB 0.247 31.971 31.700 0.040 0.000 0.782 159 V N 1.568 121.542 119.914 0.100 0.000 2.407 159 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 159 V C 0.579 176.708 176.094 0.057 0.000 1.018 159 V CA -0.360 61.978 62.300 0.064 0.000 0.842 159 V CB 2.099 33.962 31.823 0.067 0.000 0.996 159 V HN 0.245 nan 8.190 nan 0.000 0.426 160 K N 2.920 123.333 120.400 0.022 0.000 2.367 160 K HA 0.487 4.807 4.320 -0.000 0.000 0.194 160 K C 0.698 177.284 176.600 -0.023 0.000 1.027 160 K CA 0.760 57.054 56.287 0.012 0.000 1.075 160 K CB 1.148 33.655 32.500 0.011 0.000 0.845 160 K HN 0.964 nan 8.250 nan 0.000 0.529 161 A N -0.257 122.538 122.820 -0.043 0.000 2.301 161 A HA 0.549 4.869 4.320 -0.000 0.000 0.312 161 A C 0.795 178.300 177.584 -0.130 0.000 1.182 161 A CA 0.210 52.206 52.037 -0.068 0.000 0.826 161 A CB 0.380 19.351 19.000 -0.048 0.000 1.134 161 A HN 0.332 nan 8.150 nan 0.000 0.501 162 G N 0.535 109.253 108.800 -0.136 0.000 2.296 162 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.282 162 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.282 162 G C 0.360 175.075 174.900 -0.309 0.000 1.014 162 G CA 0.797 45.784 45.100 -0.188 0.000 0.812 162 G HN 2.229 nan 8.290 nan 0.000 0.508 163 V N -2.000 117.741 119.914 -0.287 0.000 2.630 163 V HA 0.957 5.077 4.120 -0.000 0.000 0.305 163 V C -0.393 175.544 176.094 -0.263 0.000 1.046 163 V CA -0.648 61.461 62.300 -0.319 0.000 0.934 163 V CB 2.122 33.844 31.823 -0.169 0.000 1.003 163 V HN 0.424 nan 8.190 nan 0.000 0.451 164 E N 2.487 122.483 120.200 -0.339 0.000 2.321 164 E HA 0.641 4.991 4.350 -0.000 0.000 0.278 164 E C -1.308 175.223 176.600 -0.116 0.000 0.902 164 E CA -0.270 55.948 56.400 -0.303 0.000 0.758 164 E CB 2.439 31.811 29.700 -0.548 0.000 1.213 164 E HN 0.870 nan 8.360 nan 0.000 0.426 165 T N 2.996 117.552 114.554 0.002 0.000 2.864 165 T HA 0.345 4.695 4.350 -0.000 0.000 0.299 165 T C -0.611 174.139 174.700 0.083 0.000 1.011 165 T CA -0.740 61.408 62.100 0.080 0.000 0.975 165 T CB 0.862 69.778 68.868 0.080 0.000 0.962 165 T HN 0.573 nan 8.240 nan 0.000 0.448 166 T N 1.797 116.423 114.554 0.120 0.000 2.946 166 T HA 0.181 4.531 4.350 -0.000 0.000 0.311 166 T C 0.536 175.305 174.700 0.114 0.000 1.063 166 T CA -0.804 61.367 62.100 0.118 0.000 1.139 166 T CB 0.500 69.451 68.868 0.138 0.000 0.994 166 T HN 0.549 nan 8.240 nan 0.000 0.547 167 K N 3.532 123.994 120.400 0.104 0.000 2.336 167 K HA 0.141 4.461 4.320 -0.000 0.000 0.262 167 K C -2.588 174.111 176.600 0.164 0.000 0.992 167 K CA -1.415 54.942 56.287 0.116 0.000 0.927 167 K CB -0.126 32.432 32.500 0.096 0.000 0.956 167 K HN 0.456 nan 8.250 nan 0.000 0.495 168 P HA 0.075 nan 4.420 nan 0.000 0.279 168 P C -0.899 176.589 177.300 0.314 0.000 1.239 168 P CA -0.311 62.987 63.100 0.330 0.000 0.789 168 P CB 0.909 32.906 31.700 0.495 0.000 0.933 169 S N 1.536 117.355 115.700 0.199 0.000 2.536 169 S HA 0.457 4.927 4.470 -0.000 0.000 0.287 169 S C -0.280 174.178 174.600 -0.237 0.000 1.101 169 S CA -0.977 57.242 58.200 0.033 0.000 0.950 169 S CB 1.451 64.658 63.200 0.013 0.000 1.056 169 S HN 0.279 nan 8.310 nan 0.000 0.481 170 K N 2.102 122.197 120.400 -0.508 0.000 2.414 170 K HA 0.198 4.518 4.320 -0.000 0.000 0.272 170 K C 0.044 176.430 176.600 -0.358 0.000 0.993 170 K CA -0.148 55.715 56.287 -0.707 0.000 0.964 170 K CB 0.129 32.270 32.500 -0.598 0.000 0.925 170 K HN 0.711 nan 8.250 nan 0.000 0.487 171 Q N 0.099 119.710 119.800 -0.315 0.000 2.359 171 Q HA 0.179 4.519 4.340 -0.000 0.000 0.275 171 Q C 0.580 176.469 176.000 -0.185 0.000 1.082 171 Q CA -0.772 54.914 55.803 -0.195 0.000 0.849 171 Q CB 1.482 30.132 28.738 -0.147 0.000 1.377 171 Q HN 0.699 nan 8.270 nan 0.000 0.452 172 S N 0.263 115.878 115.700 -0.141 0.000 2.559 172 S HA -0.179 4.291 4.470 -0.000 0.000 0.250 172 S C 0.756 175.284 174.600 -0.120 0.000 0.977 172 S CA 1.427 59.548 58.200 -0.133 0.000 0.958 172 S CB -0.575 62.573 63.200 -0.087 0.000 0.751 172 S HN 0.774 nan 8.310 nan 0.000 0.534 173 N N 0.541 119.172 118.700 -0.115 0.000 2.401 173 N HA 0.112 4.852 4.740 -0.000 0.000 0.264 173 N C 0.038 175.484 175.510 -0.107 0.000 1.238 173 N CA -0.068 52.927 53.050 -0.091 0.000 0.889 173 N CB -1.085 37.365 38.487 -0.063 0.000 1.196 173 N HN 0.229 nan 8.380 nan 0.000 0.511 174 N N 0.354 118.966 118.700 -0.147 0.000 2.550 174 N HA -0.293 4.447 4.740 -0.000 0.000 0.243 174 N C -0.698 174.753 175.510 -0.097 0.000 1.238 174 N CA 1.347 54.301 53.050 -0.160 0.000 0.756 174 N CB -0.367 38.048 38.487 -0.121 0.000 1.165 174 N HN 0.571 nan 8.380 nan 0.000 0.570 175 K N -0.901 119.461 120.400 -0.063 0.000 2.179 175 K HA 0.257 4.577 4.320 -0.000 0.000 0.238 175 K C -0.335 176.167 176.600 -0.164 0.000 1.033 175 K CA -0.298 56.038 56.287 0.083 0.000 0.926 175 K CB 0.405 32.947 32.500 0.069 0.000 1.151 175 K HN 0.006 nan 8.250 nan 0.000 0.492 176 Y N -0.688 119.341 120.300 -0.453 0.000 2.487 176 Y HA 0.507 5.057 4.550 -0.000 0.000 0.337 176 Y C 0.022 175.442 175.900 -0.799 0.000 1.076 176 Y CA -0.912 56.763 58.100 -0.708 0.000 1.115 176 Y CB 1.961 39.746 38.460 -1.124 0.000 1.235 176 Y HN 0.639 nan 8.280 nan 0.000 0.468 177 A N 1.071 123.730 122.820 -0.268 0.000 2.384 177 A HA 1.014 5.334 4.320 -0.000 0.000 0.312 177 A C -1.183 176.469 177.584 0.114 0.000 1.113 177 A CA -0.185 51.813 52.037 -0.065 0.000 0.779 177 A CB 1.374 20.362 19.000 -0.019 0.000 1.307 177 A HN 1.112 nan 8.150 nan 0.000 0.436 178 A N 0.001 122.959 122.820 0.230 0.000 2.586 178 A HA 0.840 5.160 4.320 -0.000 0.000 0.291 178 A C -0.527 177.174 177.584 0.195 0.000 1.062 178 A CA 0.184 52.367 52.037 0.242 0.000 0.666 178 A CB 0.779 19.986 19.000 0.345 0.000 1.281 178 A HN 2.387 nan 8.150 nan 0.000 0.421 179 S N -0.298 115.507 115.700 0.175 0.000 2.564 179 S HA 0.879 5.349 4.470 -0.000 0.000 0.274 179 S C -0.674 174.053 174.600 0.212 0.000 1.124 179 S CA -0.325 57.988 58.200 0.188 0.000 0.869 179 S CB 1.753 65.072 63.200 0.199 0.000 1.105 179 S HN 1.785 nan 8.310 nan 0.000 0.472 180 S N 0.954 116.812 115.700 0.263 0.000 2.538 180 S HA 0.787 5.257 4.470 -0.000 0.000 0.288 180 S C -1.594 173.418 174.600 0.686 0.000 1.108 180 S CA -0.709 57.723 58.200 0.387 0.000 0.971 180 S CB 0.727 64.102 63.200 0.291 0.000 1.041 180 S HN 0.976 nan 8.310 nan 0.000 0.483 181 Y N 2.545 123.088 120.300 0.405 0.000 2.545 181 Y HA 0.819 5.369 4.550 -0.000 0.000 0.348 181 Y C -1.592 174.197 175.900 -0.186 0.000 1.002 181 Y CA -1.317 56.888 58.100 0.174 0.000 1.039 181 Y CB 1.179 39.677 38.460 0.062 0.000 1.271 181 Y HN 0.559 nan 8.280 nan 0.000 0.467 182 L N 3.571 124.604 121.223 -0.316 0.000 2.406 182 L HA 0.545 4.885 4.340 -0.000 0.000 0.272 182 L C -1.159 175.532 176.870 -0.298 0.000 0.980 182 L CA -0.600 53.867 54.840 -0.623 0.000 0.831 182 L CB 2.109 43.400 42.059 -1.279 0.000 1.253 182 L HN 0.961 nan 8.230 nan 0.000 0.406 183 S N 5.738 121.327 115.700 -0.185 0.000 2.475 183 S HA 0.726 5.196 4.470 -0.000 0.000 0.281 183 S C -0.518 173.988 174.600 -0.158 0.000 1.198 183 S CA -0.656 57.484 58.200 -0.101 0.000 1.063 183 S CB 1.185 64.380 63.200 -0.009 0.000 0.972 183 S HN 0.384 nan 8.310 nan 0.000 0.486 184 L N 1.015 122.146 121.223 -0.154 0.000 2.327 184 L HA 0.659 4.999 4.340 -0.000 0.000 0.258 184 L C 0.256 177.105 176.870 -0.035 0.000 1.024 184 L CA -0.952 53.826 54.840 -0.103 0.000 0.825 184 L CB 0.561 42.530 42.059 -0.149 0.000 1.386 184 L HN 0.552 nan 8.230 nan 0.000 0.417 185 T N -2.014 112.556 114.554 0.026 0.000 2.904 185 T HA 0.308 4.658 4.350 -0.000 0.000 0.290 185 T C -2.095 172.676 174.700 0.119 0.000 1.018 185 T CA -1.312 60.822 62.100 0.057 0.000 1.075 185 T CB 1.045 69.951 68.868 0.065 0.000 0.986 185 T HN 0.432 nan 8.240 nan 0.000 0.523 186 P HA -0.056 nan 4.420 nan 0.000 0.220 186 P C 1.275 178.696 177.300 0.202 0.000 1.148 186 P CA 0.727 63.951 63.100 0.208 0.000 0.803 186 P CB 0.166 31.956 31.700 0.150 0.000 0.782 187 E N -0.274 120.006 120.200 0.134 0.000 2.023 187 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 187 E C 2.104 178.791 176.600 0.144 0.000 1.003 187 E CA 1.431 57.892 56.400 0.101 0.000 0.809 187 E CB -0.911 28.835 29.700 0.077 0.000 0.755 187 E HN 0.309 nan 8.360 nan 0.000 0.449 188 Q N -0.356 119.585 119.800 0.235 0.000 1.985 188 Q HA -0.218 4.122 4.340 -0.000 0.000 0.207 188 Q C 2.061 178.421 176.000 0.599 0.000 0.996 188 Q CA 1.884 57.960 55.803 0.455 0.000 0.851 188 Q CB -0.627 28.320 28.738 0.348 0.000 0.921 188 Q HN 0.515 nan 8.270 nan 0.000 0.418 189 W N 1.432 122.871 121.300 0.232 0.000 2.301 189 W HA -0.265 4.395 4.660 -0.000 0.000 0.325 189 W C 1.323 177.965 176.519 0.206 0.000 1.250 189 W CA 1.280 58.758 57.345 0.221 0.000 1.261 189 W CB -0.098 29.396 29.460 0.056 0.000 1.157 189 W HN 0.039 nan 8.180 nan 0.000 0.473 190 K N 0.626 121.018 120.400 -0.014 0.000 2.504 190 K HA -0.070 4.250 4.320 -0.000 0.000 0.195 190 K C 1.836 178.326 176.600 -0.183 0.000 1.036 190 K CA 1.333 57.488 56.287 -0.219 0.000 0.984 190 K CB -0.198 32.243 32.500 -0.099 0.000 0.788 190 K HN 0.290 nan 8.250 nan 0.000 0.488 191 S N -1.070 114.517 115.700 -0.189 0.000 2.539 191 S HA 0.090 4.560 4.470 -0.000 0.000 0.221 191 S C -0.061 174.158 174.600 -0.636 0.000 0.987 191 S CA -0.547 57.423 58.200 -0.383 0.000 0.929 191 S CB -0.065 62.889 63.200 -0.411 0.000 0.832 191 S HN 0.218 nan 8.310 nan 0.000 0.492 192 H N 0.354 119.425 119.070 0.003 0.000 2.589 192 H HA 0.526 5.082 4.556 -0.000 0.000 0.351 192 H C 0.777 176.041 175.328 -0.107 0.000 1.074 192 H CA -0.952 55.061 56.048 -0.058 0.000 1.203 192 H CB 1.276 30.968 29.762 -0.117 0.000 1.558 192 H HN -0.102 nan 8.280 nan 0.000 0.522 193 R N 1.300 121.782 120.500 -0.031 0.000 2.091 193 R HA 0.011 4.351 4.340 -0.000 0.000 0.238 193 R C -0.327 175.951 176.300 -0.036 0.000 1.136 193 R CA 1.171 57.237 56.100 -0.058 0.000 0.959 193 R CB 0.184 30.457 30.300 -0.045 0.000 0.856 193 R HN 0.495 nan 8.270 nan 0.000 0.437 194 S N -1.451 114.233 115.700 -0.025 0.000 2.543 194 S HA 0.345 4.815 4.470 -0.000 0.000 0.273 194 S C -1.600 173.009 174.600 0.015 0.000 1.152 194 S CA -0.785 57.452 58.200 0.062 0.000 0.910 194 S CB 1.402 64.633 63.200 0.051 0.000 1.105 194 S HN 0.084 nan 8.310 nan 0.000 0.465 195 Y N 1.202 121.652 120.300 0.251 0.000 2.342 195 Y HA 0.626 5.176 4.550 -0.000 0.000 0.334 195 Y C 0.698 176.759 175.900 0.269 0.000 1.067 195 Y CA -0.156 58.112 58.100 0.279 0.000 1.128 195 Y CB 1.734 40.402 38.460 0.348 0.000 1.200 195 Y HN 0.578 nan 8.280 nan 0.000 0.464 196 S N 1.579 117.507 115.700 0.380 0.000 2.536 196 S HA 0.451 4.921 4.470 -0.000 0.000 0.298 196 S C -1.357 173.371 174.600 0.214 0.000 1.083 196 S CA -0.689 57.653 58.200 0.237 0.000 0.995 196 S CB 1.511 64.781 63.200 0.116 0.000 1.058 196 S HN 0.745 nan 8.310 nan 0.000 0.488 197 c N 3.115 121.687 118.600 -0.045 0.000 2.298 197 c HA 0.620 5.190 4.570 -0.000 0.000 0.323 197 c C -0.209 173.724 174.090 -0.261 0.000 1.284 197 c CA -0.365 55.709 56.329 -0.425 0.000 1.577 197 c CB -0.024 42.073 42.510 -0.688 0.000 2.249 197 c HN 0.953 nan 8.230 nan 0.000 0.497 198 Q N 4.924 124.571 119.800 -0.255 0.000 2.462 198 Q HA 0.573 4.913 4.340 -0.000 0.000 0.247 198 Q C -1.434 174.462 176.000 -0.174 0.000 1.044 198 Q CA -0.284 55.428 55.803 -0.152 0.000 0.803 198 Q CB 1.048 29.737 28.738 -0.082 0.000 1.190 198 Q HN 0.680 nan 8.270 nan 0.000 0.507 199 V N 4.348 124.163 119.914 -0.165 0.000 2.348 199 V HA 0.378 4.498 4.120 -0.000 0.000 0.270 199 V C -0.084 175.940 176.094 -0.116 0.000 1.037 199 V CA -0.458 61.744 62.300 -0.163 0.000 0.872 199 V CB 1.160 32.874 31.823 -0.182 0.000 1.002 199 V HN 0.869 nan 8.190 nan 0.000 0.464 200 T N 2.466 116.956 114.554 -0.107 0.000 2.795 200 T HA 0.672 5.022 4.350 -0.000 0.000 0.282 200 T C -0.666 174.001 174.700 -0.055 0.000 0.980 200 T CA -0.603 61.454 62.100 -0.072 0.000 1.012 200 T CB 1.263 70.088 68.868 -0.071 0.000 0.936 200 T HN 0.838 nan 8.240 nan 0.000 0.457 201 H N 0.986 119.962 119.070 -0.156 0.000 3.128 201 H HA 0.284 4.840 4.556 -0.000 0.000 0.336 201 H C -0.228 175.032 175.328 -0.112 0.000 1.026 201 H CA -0.349 55.590 56.048 -0.181 0.000 1.376 201 H CB 0.809 30.430 29.762 -0.234 0.000 1.882 201 H HN 0.652 nan 8.280 nan 0.000 0.479 202 E N 3.719 123.628 120.200 -0.485 0.000 2.494 202 E HA -0.266 4.084 4.350 -0.000 0.000 0.249 202 E C 1.028 177.519 176.600 -0.182 0.000 1.184 202 E CA 1.650 57.817 56.400 -0.388 0.000 0.727 202 E CB -1.537 27.849 29.700 -0.523 0.000 1.281 202 E HN 1.234 nan 8.360 nan 0.000 0.405 203 G N -1.441 107.282 108.800 -0.128 0.000 2.258 203 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.233 203 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.233 203 G C 0.415 175.284 174.900 -0.051 0.000 1.006 203 G CA 0.290 45.344 45.100 -0.076 0.000 0.620 203 G HN 0.372 nan 8.290 nan 0.000 0.511 204 S N 0.744 116.417 115.700 -0.044 0.000 2.601 204 S HA 0.663 5.133 4.470 -0.000 0.000 0.271 204 S C 0.027 174.617 174.600 -0.017 0.000 1.305 204 S CA 0.519 58.710 58.200 -0.014 0.000 1.022 204 S CB 1.660 64.869 63.200 0.016 0.000 0.940 204 S HN 0.579 nan 8.310 nan 0.000 0.525 205 T N 1.463 116.006 114.554 -0.019 0.000 2.937 205 T HA 0.463 4.813 4.350 -0.000 0.000 0.297 205 T C -1.081 173.602 174.700 -0.029 0.000 0.991 205 T CA -0.466 61.615 62.100 -0.031 0.000 0.990 205 T CB 1.413 70.261 68.868 -0.034 0.000 0.991 205 T HN 0.419 nan 8.240 nan 0.000 0.440 206 V N 2.584 122.474 119.914 -0.041 0.000 2.628 206 V HA 0.733 4.853 4.120 -0.000 0.000 0.306 206 V C -0.980 175.078 176.094 -0.059 0.000 1.045 206 V CA -0.583 61.693 62.300 -0.041 0.000 0.905 206 V CB 1.753 33.554 31.823 -0.036 0.000 0.997 206 V HN 0.936 nan 8.190 nan 0.000 0.436 207 E N 4.964 125.135 120.200 -0.049 0.000 2.246 207 E HA 0.473 4.823 4.350 -0.000 0.000 0.266 207 E C -1.435 175.140 176.600 -0.042 0.000 0.880 207 E CA -0.857 55.511 56.400 -0.053 0.000 0.762 207 E CB 1.687 31.367 29.700 -0.034 0.000 1.180 207 E HN 0.574 nan 8.360 nan 0.000 0.416 208 K N 2.124 122.493 120.400 -0.052 0.000 2.203 208 K HA 0.494 4.814 4.320 -0.000 0.000 0.251 208 K C -0.506 176.105 176.600 0.017 0.000 0.944 208 K CA -0.665 55.605 56.287 -0.029 0.000 0.829 208 K CB 2.111 34.577 32.500 -0.057 0.000 1.125 208 K HN 0.485 nan 8.250 nan 0.000 0.430 209 T N 0.152 114.734 114.554 0.047 0.000 2.949 209 T HA 0.599 4.949 4.350 -0.000 0.000 0.287 209 T C -0.824 173.963 174.700 0.146 0.000 1.034 209 T CA -0.656 61.507 62.100 0.105 0.000 1.018 209 T CB 1.845 70.760 68.868 0.078 0.000 1.135 209 T HN 0.229 nan 8.240 nan 0.000 0.532 210 V N 0.433 120.484 119.914 0.230 0.000 3.000 210 V HA 0.745 4.865 4.120 -0.000 0.000 0.300 210 V C -1.341 174.953 176.094 0.334 0.000 1.251 210 V CA -0.685 61.790 62.300 0.291 0.000 0.972 210 V CB 2.013 34.043 31.823 0.346 0.000 1.065 210 V HN 1.162 nan 8.190 nan 0.000 0.431 211 A N 6.076 129.045 122.820 0.249 0.000 2.374 211 A HA 0.958 5.278 4.320 -0.000 0.000 0.317 211 A C -2.741 174.797 177.584 -0.077 0.000 1.094 211 A CA -1.783 50.295 52.037 0.067 0.000 0.765 211 A CB 1.981 20.994 19.000 0.021 0.000 1.268 211 A HN 0.571 nan 8.150 nan 0.000 0.438 212 P HA 0.174 nan 4.420 nan 0.000 0.235 212 P C -0.578 176.580 177.300 -0.236 0.000 1.765 212 P CA 0.476 63.133 63.100 -0.737 0.000 1.034 212 P CB -0.305 30.683 31.700 -1.187 0.000 1.984 213 T N 0.530 115.053 114.554 -0.050 0.000 3.298 213 T HA 0.262 4.612 4.350 -0.000 0.000 0.318 213 T C -0.793 173.949 174.700 0.070 0.000 1.165 213 T CA -0.224 61.876 62.100 0.000 0.000 1.557 213 T CB 0.398 69.262 68.868 -0.007 0.000 0.898 213 T HN 0.112 nan 8.240 nan 0.000 0.585 214 E N 2.033 122.287 120.200 0.090 0.000 2.281 214 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 214 E C 0.258 176.910 176.600 0.086 0.000 0.893 214 E CA -0.803 55.665 56.400 0.115 0.000 0.798 214 E CB 0.397 30.203 29.700 0.176 0.000 1.245 214 E HN 0.678 nan 8.360 nan 0.000 0.410 215 C N 2.817 122.156 119.300 0.065 0.000 1.986 215 C HA 0.468 4.928 4.460 -0.000 0.000 0.404 215 C C 0.485 175.511 174.990 0.060 0.000 1.551 215 C CA -0.049 58.999 59.018 0.051 0.000 1.457 215 C CB -2.086 25.682 27.740 0.045 0.000 2.639 215 C HN 0.708 nan 8.230 nan 0.000 0.590 216 S N 0.000 115.731 115.700 0.051 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.231 58.200 0.051 0.000 1.107 216 S CB 0.000 63.239 63.200 0.065 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517