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 3csy_1_D DATA FIRST_RESID 1 DATA SEQUENCE ELVXTQSPDS LAVSLGERAT INcKSSSNNK SYLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcQQ YYSAPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LRSPVTKSFN R 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.605 176.600 0.009 0.000 1.382 1 E CA 0.000 56.409 56.400 0.015 0.000 0.976 1 E CB 0.000 29.710 29.700 0.016 0.000 0.812 2 L N 3.917 125.143 121.223 0.005 0.000 2.290 2 L HA 0.432 4.772 4.340 0.000 0.000 0.284 2 L C -0.093 176.775 176.870 -0.002 0.000 1.078 2 L CA -0.007 54.827 54.840 -0.009 0.000 0.815 2 L CB 1.247 43.291 42.059 -0.025 0.000 1.162 2 L HN 0.379 nan 8.230 nan 0.000 0.435 6 Q N 2.574 122.440 119.800 0.108 0.000 2.303 6 Q HA 0.562 4.902 4.340 0.000 0.000 0.257 6 Q C -0.524 175.551 176.000 0.125 0.000 0.941 6 Q CA -0.619 55.270 55.803 0.143 0.000 0.931 6 Q CB 1.788 30.620 28.738 0.158 0.000 1.215 6 Q HN 0.572 nan 8.270 nan 0.000 0.437 7 S N 3.958 119.738 115.700 0.133 0.000 2.502 7 S HA 0.656 5.126 4.470 0.000 0.000 0.304 7 S C -2.457 172.201 174.600 0.097 0.000 1.097 7 S CA -1.567 56.693 58.200 0.101 0.000 1.045 7 S CB 1.308 64.560 63.200 0.087 0.000 1.019 7 S HN 0.371 nan 8.310 nan 0.000 0.481 8 P HA 0.448 nan 4.420 nan 0.000 0.297 8 P C -0.113 177.229 177.300 0.070 0.000 1.307 8 P CA -0.294 62.845 63.100 0.065 0.000 0.773 8 P CB 0.766 32.497 31.700 0.051 0.000 1.265 9 D N -0.815 119.621 120.400 0.060 0.000 2.077 9 D HA -0.047 4.593 4.640 0.000 0.000 0.197 9 D C 1.109 177.445 176.300 0.060 0.000 0.983 9 D CA 1.526 55.561 54.000 0.059 0.000 0.841 9 D CB -0.583 40.248 40.800 0.052 0.000 0.992 9 D HN 0.260 nan 8.370 nan 0.000 0.450 10 S N -1.217 114.518 115.700 0.059 0.000 2.747 10 S HA 0.676 5.146 4.470 0.000 0.000 0.300 10 S C -1.190 173.448 174.600 0.064 0.000 1.121 10 S CA -0.655 57.584 58.200 0.066 0.000 0.995 10 S CB 0.901 64.141 63.200 0.066 0.000 1.113 10 S HN 0.119 nan 8.310 nan 0.000 0.547 11 L N 1.678 122.945 121.223 0.073 0.000 2.982 11 L HA 0.654 4.994 4.340 0.000 0.000 0.262 11 L C -1.335 175.580 176.870 0.076 0.000 0.932 11 L CA 0.081 54.958 54.840 0.062 0.000 1.058 11 L CB 0.840 42.928 42.059 0.048 0.000 1.665 11 L HN 0.774 nan 8.230 nan 0.000 0.499 12 A N 4.422 127.287 122.820 0.076 0.000 2.331 12 A HA 0.919 5.239 4.320 0.000 0.000 0.320 12 A C -1.442 176.179 177.584 0.062 0.000 1.138 12 A CA -0.561 51.532 52.037 0.094 0.000 0.790 12 A CB 1.862 20.953 19.000 0.151 0.000 1.206 12 A HN 0.631 nan 8.150 nan 0.000 0.470 13 V N 1.949 121.889 119.914 0.043 0.000 2.638 13 V HA 0.330 4.450 4.120 0.000 0.000 0.306 13 V C 0.455 176.552 176.094 0.006 0.000 1.052 13 V CA -0.632 61.677 62.300 0.014 0.000 0.885 13 V CB 2.028 33.842 31.823 -0.014 0.000 0.999 13 V HN 0.968 nan 8.190 nan 0.000 0.424 14 S N 4.136 119.838 115.700 0.003 0.000 2.558 14 S HA 0.141 4.611 4.470 0.000 0.000 0.293 14 S C 0.099 174.685 174.600 -0.024 0.000 1.292 14 S CA -0.075 58.120 58.200 -0.009 0.000 1.063 14 S CB 0.132 63.329 63.200 -0.006 0.000 0.831 14 S HN 0.631 nan 8.310 nan 0.000 0.499 15 L N 3.513 124.718 121.223 -0.031 0.000 2.559 15 L HA 0.283 4.623 4.340 0.000 0.000 0.282 15 L C 1.321 178.170 176.870 -0.036 0.000 1.232 15 L CA 1.315 56.133 54.840 -0.035 0.000 0.885 15 L CB -0.206 41.831 42.059 -0.037 0.000 1.131 15 L HN 0.965 nan 8.230 nan 0.000 0.498 16 G N 2.438 111.212 108.800 -0.043 0.000 2.217 16 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 16 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 16 G C 0.301 175.170 174.900 -0.051 0.000 0.990 16 G CA 0.347 45.420 45.100 -0.045 0.000 0.627 16 G HN 0.688 nan 8.290 nan 0.000 0.522 17 E N 0.086 120.255 120.200 -0.051 0.000 2.330 17 E HA 0.595 4.945 4.350 0.000 0.000 0.256 17 E C 0.828 177.383 176.600 -0.074 0.000 1.146 17 E CA -0.904 55.464 56.400 -0.053 0.000 0.945 17 E CB 0.582 30.259 29.700 -0.039 0.000 1.182 17 E HN 0.432 nan 8.360 nan 0.000 0.480 18 R N 0.203 120.658 120.500 -0.074 0.000 2.528 18 R HA 0.611 4.951 4.340 0.000 0.000 0.271 18 R C -1.486 174.755 176.300 -0.099 0.000 1.056 18 R CA -0.266 55.776 56.100 -0.097 0.000 1.117 18 R CB 1.191 31.439 30.300 -0.086 0.000 1.085 18 R HN 0.357 nan 8.270 nan 0.000 0.530 19 A N 1.560 124.298 122.820 -0.135 0.000 2.515 19 A HA 0.618 4.938 4.320 0.000 0.000 0.298 19 A C -1.111 176.376 177.584 -0.163 0.000 1.059 19 A CA -0.653 51.303 52.037 -0.135 0.000 0.698 19 A CB 2.027 20.935 19.000 -0.154 0.000 1.289 19 A HN 0.887 nan 8.150 nan 0.000 0.404 20 T N -0.961 113.514 114.554 -0.131 0.000 2.864 20 T HA 0.829 5.179 4.350 0.000 0.000 0.299 20 T C -0.693 173.942 174.700 -0.109 0.000 1.166 20 T CA -0.549 61.468 62.100 -0.137 0.000 1.007 20 T CB 1.246 70.061 68.868 -0.088 0.000 1.219 20 T HN 0.684 nan 8.240 nan 0.000 0.506 21 I N 1.158 121.661 120.570 -0.111 0.000 2.752 21 I HA 0.401 4.571 4.170 0.000 0.000 0.295 21 I C -0.952 175.231 176.117 0.109 0.000 1.219 21 I CA -1.092 60.199 61.300 -0.015 0.000 1.030 21 I CB 2.508 40.479 38.000 -0.048 0.000 1.259 21 I HN 0.557 nan 8.210 nan 0.000 0.423 22 N N 2.393 121.206 118.700 0.188 0.000 2.476 22 N HA 0.649 5.389 4.740 0.000 0.000 0.276 22 N C -1.298 174.423 175.510 0.352 0.000 1.204 22 N CA -0.259 52.939 53.050 0.247 0.000 0.974 22 N CB 2.163 40.746 38.487 0.160 0.000 1.204 22 N HN 0.558 nan 8.380 nan 0.000 0.543 23 c N 0.208 119.003 118.600 0.326 0.000 3.006 23 c HA 0.421 4.991 4.570 0.000 0.000 0.359 23 c C -1.587 172.635 174.090 0.219 0.000 1.103 23 c CA -0.738 55.733 56.329 0.238 0.000 1.286 23 c CB 0.693 43.301 42.510 0.165 0.000 1.694 23 c HN 0.639 nan 8.230 nan 0.000 0.511 24 K N 3.591 124.070 120.400 0.131 0.000 2.668 24 K HA 0.402 4.722 4.320 0.000 0.000 0.246 24 K C -0.478 176.160 176.600 0.063 0.000 0.976 24 K CA -0.072 56.291 56.287 0.127 0.000 0.902 24 K CB 1.897 34.461 32.500 0.108 0.000 1.172 24 K HN 0.816 nan 8.250 nan 0.000 0.452 25 S N 0.423 116.150 115.700 0.044 0.000 2.632 25 S HA 0.191 4.661 4.470 0.000 0.000 0.271 25 S C 1.065 175.668 174.600 0.005 0.000 1.260 25 S CA -0.525 57.669 58.200 -0.009 0.000 1.010 25 S CB 1.576 64.731 63.200 -0.075 0.000 0.965 25 S HN 0.427 nan 8.310 nan 0.000 0.534 26 S N 1.649 117.342 115.700 -0.011 0.000 2.442 26 S HA -0.040 4.430 4.470 0.000 0.000 0.236 26 S C 1.183 175.769 174.600 -0.023 0.000 1.007 26 S CA 0.922 59.116 58.200 -0.009 0.000 0.965 26 S CB -0.795 62.399 63.200 -0.011 0.000 0.773 26 S HN 0.986 nan 8.310 nan 0.000 0.504 27 S N -0.075 115.633 115.700 0.013 0.000 1.736 27 S HA -0.164 4.306 4.470 0.000 0.000 0.241 27 S C 0.907 175.495 174.600 -0.020 0.000 0.922 27 S CA 1.299 59.498 58.200 -0.002 0.000 1.380 27 S CB -1.189 62.011 63.200 -0.001 0.000 1.705 27 S HN 0.598 nan 8.310 nan 0.000 0.532 28 N N 0.550 119.232 118.700 -0.030 0.000 2.297 28 N HA 0.258 4.998 4.740 0.000 0.000 0.208 28 N C 0.300 175.741 175.510 -0.115 0.000 1.176 28 N CA 0.620 53.614 53.050 -0.093 0.000 0.882 28 N CB -0.169 38.231 38.487 -0.145 0.000 1.134 28 N HN 0.376 nan 8.380 nan 0.000 0.489 29 N N 0.266 118.927 118.700 -0.066 0.000 2.753 29 N HA -0.149 4.591 4.740 0.000 0.000 0.251 29 N C -1.021 174.420 175.510 -0.116 0.000 1.097 29 N CA 0.773 53.784 53.050 -0.064 0.000 0.786 29 N CB -0.826 37.623 38.487 -0.064 0.000 1.137 29 N HN 0.238 nan 8.380 nan 0.000 0.566 30 K N 0.834 121.121 120.400 -0.189 0.000 2.263 30 K HA 0.278 4.598 4.320 0.000 0.000 0.282 30 K C -0.201 176.298 176.600 -0.167 0.000 1.089 30 K CA -0.094 55.947 56.287 -0.410 0.000 0.907 30 K CB 0.739 32.683 32.500 -0.927 0.000 1.148 30 K HN 0.032 nan 8.250 nan 0.000 0.470 31 S N 3.320 119.005 115.700 -0.026 0.000 2.422 31 S HA 0.147 4.617 4.470 0.000 0.000 0.283 31 S C -0.166 174.524 174.600 0.149 0.000 1.163 31 S CA -0.485 57.836 58.200 0.202 0.000 1.054 31 S CB -0.127 63.312 63.200 0.398 0.000 0.967 31 S HN 0.304 nan 8.310 nan 0.000 0.499 32 Y N 3.757 124.084 120.300 0.044 0.000 2.530 32 Y HA 0.406 4.956 4.550 0.000 0.000 0.340 32 Y C 0.092 175.791 175.900 -0.336 0.000 1.247 32 Y CA -0.127 57.799 58.100 -0.290 0.000 1.727 32 Y CB -0.275 37.906 38.460 -0.465 0.000 1.613 32 Y HN 0.544 nan 8.280 nan 0.000 0.464 33 L N 1.455 122.714 121.223 0.061 0.000 2.415 33 L HA 0.988 5.328 4.340 0.000 0.000 0.256 33 L C -1.322 175.704 176.870 0.259 0.000 1.010 33 L CA -0.677 54.191 54.840 0.047 0.000 0.826 33 L CB 1.883 43.679 42.059 -0.438 0.000 1.405 33 L HN 0.312 nan 8.230 nan 0.000 0.410 34 A N 1.802 124.645 122.820 0.039 0.000 2.527 34 A HA 0.822 5.142 4.320 0.000 0.000 0.293 34 A C -2.435 174.973 177.584 -0.293 0.000 1.117 34 A CA -0.462 51.550 52.037 -0.041 0.000 0.723 34 A CB 1.237 20.197 19.000 -0.067 0.000 1.313 34 A HN 0.717 nan 8.150 nan 0.000 0.411 35 W N -0.404 120.778 121.300 -0.196 0.000 2.883 35 W HA 0.680 5.340 4.660 0.000 0.000 0.335 35 W C -1.475 174.870 176.519 -0.290 0.000 1.083 35 W CA -0.007 57.309 57.345 -0.048 0.000 1.233 35 W CB 1.880 31.369 29.460 0.048 0.000 1.412 35 W HN 0.621 nan 8.180 nan 0.000 0.490 36 Y N 1.333 121.940 120.300 0.511 0.000 2.512 36 Y HA 0.384 4.934 4.550 0.000 0.000 0.348 36 Y C -0.197 175.913 175.900 0.349 0.000 0.990 36 Y CA -1.367 56.948 58.100 0.359 0.000 1.033 36 Y CB 2.301 40.946 38.460 0.308 0.000 1.259 36 Y HN 0.297 nan 8.280 nan 0.000 0.461 37 Q N 2.896 122.872 119.800 0.293 0.000 2.333 37 Q HA 0.430 4.770 4.340 0.000 0.000 0.267 37 Q C -1.624 174.368 176.000 -0.014 0.000 1.012 37 Q CA -0.850 54.935 55.803 -0.031 0.000 0.824 37 Q CB 1.987 30.698 28.738 -0.044 0.000 1.290 37 Q HN 0.843 nan 8.270 nan 0.000 0.449 38 Q N 3.772 123.519 119.800 -0.089 0.000 2.337 38 Q HA 0.326 4.666 4.340 0.000 0.000 0.264 38 Q C -1.507 174.461 176.000 -0.054 0.000 1.007 38 Q CA -0.481 55.322 55.803 -0.001 0.000 0.727 38 Q CB 1.331 30.151 28.738 0.138 0.000 1.256 38 Q HN 0.513 nan 8.270 nan 0.000 0.467 39 K N 4.334 124.705 120.400 -0.048 0.000 2.234 39 K HA 0.370 4.690 4.320 0.000 0.000 0.282 39 K C -2.422 174.162 176.600 -0.027 0.000 1.039 39 K CA -1.796 54.465 56.287 -0.043 0.000 0.928 39 K CB 0.674 33.154 32.500 -0.033 0.000 1.039 39 K HN 0.387 nan 8.250 nan 0.000 0.470 40 P HA -0.169 nan 4.420 nan 0.000 0.265 40 P C 0.693 177.979 177.300 -0.022 0.000 1.167 40 P CA 1.160 64.247 63.100 -0.022 0.000 0.760 40 P CB 0.319 32.000 31.700 -0.031 0.000 0.783 41 G N 0.836 109.624 108.800 -0.020 0.000 2.175 41 G HA2 -0.296 3.664 3.960 0.000 0.000 0.265 41 G HA3 -0.296 3.664 3.960 0.000 0.000 0.265 41 G C 0.059 174.944 174.900 -0.025 0.000 0.979 41 G CA 0.244 45.331 45.100 -0.023 0.000 0.663 41 G HN 0.694 nan 8.290 nan 0.000 0.533 42 Q N 0.185 119.970 119.800 -0.025 0.000 2.347 42 Q HA 0.526 4.866 4.340 0.000 0.000 0.271 42 Q C -2.447 173.536 176.000 -0.029 0.000 1.064 42 Q CA -2.195 53.593 55.803 -0.025 0.000 0.800 42 Q CB 2.863 31.590 28.738 -0.020 0.000 1.304 42 Q HN 0.198 nan 8.270 nan 0.000 0.438 43 P HA 0.180 nan 4.420 nan 0.000 0.272 43 P C -2.628 174.655 177.300 -0.028 0.000 1.254 43 P CA -1.063 62.007 63.100 -0.051 0.000 0.795 43 P CB -0.415 31.254 31.700 -0.051 0.000 1.022 44 P HA 0.237 nan 4.420 nan 0.000 0.272 44 P C -0.295 177.066 177.300 0.103 0.000 1.230 44 P CA 0.172 63.297 63.100 0.042 0.000 0.788 44 P CB 0.415 32.100 31.700 -0.025 0.000 0.949 45 K N 1.412 121.911 120.400 0.165 0.000 2.267 45 K HA 0.529 4.849 4.320 0.000 0.000 0.246 45 K C -1.190 175.542 176.600 0.220 0.000 0.954 45 K CA -0.991 55.378 56.287 0.137 0.000 0.824 45 K CB 0.885 33.412 32.500 0.045 0.000 1.167 45 K HN 0.232 nan 8.250 nan 0.000 0.431 46 L N 5.454 126.750 121.223 0.121 0.000 2.276 46 L HA 0.269 4.609 4.340 0.000 0.000 0.286 46 L C -0.264 176.549 176.870 -0.095 0.000 1.061 46 L CA 0.260 55.064 54.840 -0.059 0.000 0.807 46 L CB 0.699 42.730 42.059 -0.048 0.000 1.177 46 L HN 0.839 nan 8.230 nan 0.000 0.429 47 L N 4.602 125.745 121.223 -0.133 0.000 2.379 47 L HA 0.322 4.662 4.340 0.000 0.000 0.190 47 L C -0.046 176.780 176.870 -0.073 0.000 1.111 47 L CA -0.024 54.743 54.840 -0.121 0.000 0.820 47 L CB 0.029 42.031 42.059 -0.095 0.000 1.046 47 L HN 0.411 nan 8.230 nan 0.000 0.485 48 I N -0.181 120.395 120.570 0.010 0.000 2.569 48 I HA 0.313 4.483 4.170 0.000 0.000 0.296 48 I C -0.806 175.353 176.117 0.070 0.000 1.028 48 I CA -0.799 60.527 61.300 0.043 0.000 1.082 48 I CB 1.578 39.713 38.000 0.226 0.000 1.264 48 I HN 0.062 nan 8.210 nan 0.000 0.429 49 Y N 2.156 122.475 120.300 0.031 0.000 2.605 49 Y HA 0.573 5.123 4.550 0.000 0.000 0.343 49 Y C -0.587 175.424 175.900 0.184 0.000 1.036 49 Y CA -1.754 56.346 58.100 0.001 0.000 1.065 49 Y CB 0.710 39.026 38.460 -0.239 0.000 1.288 49 Y HN 0.572 nan 8.280 nan 0.000 0.481 50 W N 1.597 123.137 121.300 0.401 0.000 5.271 50 W HA -0.277 4.383 4.660 0.000 0.000 0.364 50 W C 1.154 177.758 176.519 0.142 0.000 1.342 50 W CA 2.670 60.112 57.345 0.161 0.000 0.899 50 W CB -1.925 27.607 29.460 0.120 0.000 2.450 50 W HN 1.668 nan 8.180 nan 0.000 1.508 51 A N -2.477 120.590 122.820 0.412 0.000 3.601 51 A HA -0.314 4.006 4.320 0.000 0.000 0.266 51 A C 1.491 179.310 177.584 0.391 0.000 1.077 51 A CA 3.152 55.471 52.037 0.471 0.000 1.228 51 A CB -1.825 17.545 19.000 0.617 0.000 1.099 51 A HN 1.426 nan 8.150 nan 0.000 0.916 52 S N -3.801 112.042 115.700 0.239 0.000 2.506 52 S HA 0.281 4.751 4.470 0.000 0.000 0.255 52 S C 0.138 174.743 174.600 0.009 0.000 0.976 52 S CA 0.752 59.029 58.200 0.128 0.000 1.493 52 S CB -0.198 63.066 63.200 0.106 0.000 1.241 52 S HN 0.929 nan 8.310 nan 0.000 0.655 53 T N 3.487 117.976 114.554 -0.109 0.000 2.743 53 T HA 0.411 4.761 4.350 0.000 0.000 0.293 53 T C -0.064 174.379 174.700 -0.428 0.000 0.945 53 T CA -0.295 61.611 62.100 -0.324 0.000 1.030 53 T CB 1.021 69.526 68.868 -0.605 0.000 0.912 53 T HN 0.252 nan 8.240 nan 0.000 0.483 54 R N 2.092 122.458 120.500 -0.223 0.000 2.590 54 R HA 0.123 4.463 4.340 0.000 0.000 0.274 54 R C 0.406 176.608 176.300 -0.163 0.000 1.061 54 R CA -0.326 55.687 56.100 -0.145 0.000 1.081 54 R CB 0.459 30.728 30.300 -0.052 0.000 0.984 54 R HN 0.573 nan 8.270 nan 0.000 0.448 55 E N 1.663 121.815 120.200 -0.080 0.000 2.313 55 E HA 0.005 4.355 4.350 0.000 0.000 0.272 55 E C -0.871 175.746 176.600 0.029 0.000 1.038 55 E CA -0.217 56.208 56.400 0.042 0.000 0.863 55 E CB 1.305 31.042 29.700 0.061 0.000 1.060 55 E HN 0.431 nan 8.360 nan 0.000 0.402 56 S N 3.237 118.974 115.700 0.060 0.000 2.946 56 S HA 0.245 4.715 4.470 0.000 0.000 0.349 56 S C 0.904 175.510 174.600 0.011 0.000 1.189 56 S CA 1.060 59.279 58.200 0.032 0.000 1.285 56 S CB -1.359 61.860 63.200 0.032 0.000 1.010 56 S HN 0.952 nan 8.310 nan 0.000 0.538 57 G N 3.267 112.069 108.800 0.003 0.000 2.617 57 G HA2 -0.193 3.767 3.960 0.000 0.000 0.197 57 G HA3 -0.193 3.767 3.960 0.000 0.000 0.197 57 G C -0.007 174.882 174.900 -0.018 0.000 1.017 57 G CA -0.220 44.876 45.100 -0.006 0.000 0.713 57 G HN 0.967 nan 8.290 nan 0.000 0.481 58 V N 4.819 124.709 119.914 -0.040 0.000 2.572 58 V HA 0.365 4.485 4.120 0.000 0.000 0.291 58 V C -1.028 175.067 176.094 0.002 0.000 1.039 58 V CA -0.823 61.427 62.300 -0.083 0.000 1.055 58 V CB 0.889 32.619 31.823 -0.154 0.000 0.969 58 V HN 0.349 nan 8.190 nan 0.000 0.482 59 P HA 0.014 nan 4.420 nan 0.000 0.267 59 P C 0.293 177.714 177.300 0.201 0.000 1.201 59 P CA -0.040 63.154 63.100 0.156 0.000 0.775 59 P CB 0.559 32.407 31.700 0.246 0.000 0.854 60 D N 2.572 123.043 120.400 0.118 0.000 2.363 60 D HA -0.136 4.504 4.640 0.000 0.000 0.220 60 D C 1.296 177.635 176.300 0.066 0.000 0.994 60 D CA 0.449 54.498 54.000 0.082 0.000 0.890 60 D CB -0.303 40.519 40.800 0.038 0.000 0.906 60 D HN 0.516 nan 8.370 nan 0.000 0.530 61 R N -0.267 120.269 120.500 0.059 0.000 2.357 61 R HA 0.043 4.383 4.340 0.000 0.000 0.202 61 R C -0.129 176.036 176.300 -0.224 0.000 1.047 61 R CA 0.119 56.164 56.100 -0.092 0.000 1.034 61 R CB -0.558 29.648 30.300 -0.156 0.000 0.875 61 R HN -0.015 nan 8.270 nan 0.000 0.473 62 F N 1.528 121.436 119.950 -0.071 0.000 2.421 62 F HA 0.357 4.884 4.527 0.000 0.000 0.337 62 F C 0.458 176.192 175.800 -0.111 0.000 1.105 62 F CA -0.431 57.505 58.000 -0.106 0.000 1.049 62 F CB 1.805 40.753 39.000 -0.086 0.000 1.139 62 F HN 0.086 nan 8.300 nan 0.000 0.479 63 S N 1.335 117.036 115.700 0.001 0.000 2.618 63 S HA 0.979 5.449 4.470 0.000 0.000 0.277 63 S C -0.733 173.813 174.600 -0.090 0.000 1.138 63 S CA -0.776 57.403 58.200 -0.034 0.000 0.844 63 S CB 1.976 65.144 63.200 -0.054 0.000 1.127 63 S HN 1.006 nan 8.310 nan 0.000 0.474 64 G N 0.143 108.919 108.800 -0.040 0.000 2.733 64 G HA2 0.692 4.652 3.960 0.000 0.000 0.297 64 G HA3 0.692 4.652 3.960 0.000 0.000 0.297 64 G C -0.971 173.977 174.900 0.080 0.000 1.422 64 G CA -0.283 44.814 45.100 -0.004 0.000 0.942 64 G HN 1.563 nan 8.290 nan 0.000 0.510 65 S N -0.613 115.156 115.700 0.114 0.000 2.671 65 S HA 0.992 5.462 4.470 0.000 0.000 0.277 65 S C 0.058 174.683 174.600 0.042 0.000 1.165 65 S CA -0.071 58.172 58.200 0.071 0.000 0.822 65 S CB 1.742 64.945 63.200 0.006 0.000 1.150 65 S HN 2.691 nan 8.310 nan 0.000 0.479 66 G N -0.154 108.572 108.800 -0.122 0.000 2.371 66 G HA2 0.471 4.431 3.960 0.000 0.000 0.663 66 G HA3 0.471 4.431 3.960 0.000 0.000 0.663 66 G C -0.699 173.809 174.900 -0.653 0.000 1.311 66 G CA 0.101 44.941 45.100 -0.434 0.000 0.985 66 G HN 2.427 nan 8.290 nan 0.000 0.566 67 S N -1.595 113.520 115.700 -0.974 0.000 2.580 67 S HA 0.817 5.287 4.470 0.000 0.000 0.281 67 S C 0.938 175.316 174.600 -0.370 0.000 1.129 67 S CA 0.780 58.630 58.200 -0.583 0.000 0.862 67 S CB 1.235 64.313 63.200 -0.203 0.000 1.090 67 S HN 3.133 nan 8.310 nan 0.000 0.451 68 G N 2.204 111.033 108.800 0.047 0.000 5.353 68 G HA2 -0.345 3.615 3.960 0.000 0.000 0.283 68 G HA3 -0.345 3.615 3.960 0.000 0.000 0.283 68 G C 0.914 175.981 174.900 0.278 0.000 1.457 68 G CA 1.433 46.601 45.100 0.113 0.000 0.951 68 G HN 2.234 nan 8.290 nan 0.000 0.731 69 T N -3.025 111.670 114.554 0.236 0.000 3.048 69 T HA 0.342 4.692 4.350 0.000 0.000 0.254 69 T C 0.165 175.109 174.700 0.405 0.000 0.942 69 T CA 0.874 63.158 62.100 0.307 0.000 0.931 69 T CB 0.805 69.746 68.868 0.120 0.000 1.220 69 T HN 0.450 nan 8.240 nan 0.000 0.503 70 D N 1.105 121.588 120.400 0.139 0.000 2.280 70 D HA 0.573 5.213 4.640 0.000 0.000 0.236 70 D C -1.345 174.908 176.300 -0.079 0.000 1.082 70 D CA -0.140 53.933 54.000 0.122 0.000 0.834 70 D CB 1.356 42.164 40.800 0.012 0.000 1.100 70 D HN 0.286 nan 8.370 nan 0.000 0.486 71 F N 0.055 120.089 119.950 0.140 0.000 2.613 71 F HA 0.409 4.936 4.527 0.000 0.000 0.314 71 F C 0.196 176.179 175.800 0.306 0.000 1.075 71 F CA -0.861 57.276 58.000 0.228 0.000 0.945 71 F CB 2.475 41.636 39.000 0.268 0.000 1.310 71 F HN 0.031 nan 8.300 nan 0.000 0.467 72 T N 0.669 115.500 114.554 0.461 0.000 3.143 72 T HA 0.511 4.861 4.350 0.000 0.000 0.312 72 T C -1.414 173.253 174.700 -0.053 0.000 0.986 72 T CA -0.633 61.599 62.100 0.219 0.000 1.024 72 T CB 1.262 70.177 68.868 0.077 0.000 1.030 72 T HN 0.488 nan 8.240 nan 0.000 0.448 73 L N 2.897 123.809 121.223 -0.518 0.000 2.371 73 L HA 0.765 5.105 4.340 0.000 0.000 0.272 73 L C -0.328 176.249 176.870 -0.487 0.000 1.124 73 L CA 0.694 54.974 54.840 -0.934 0.000 0.816 73 L CB 1.157 42.149 42.059 -1.779 0.000 1.129 73 L HN 0.972 nan 8.230 nan 0.000 0.448 74 T N 6.035 120.358 114.554 -0.385 0.000 3.109 74 T HA 0.510 4.860 4.350 0.000 0.000 0.311 74 T C -0.521 173.984 174.700 -0.324 0.000 1.011 74 T CA -0.274 61.653 62.100 -0.288 0.000 1.026 74 T CB 0.822 69.575 68.868 -0.192 0.000 1.047 74 T HN 0.393 nan 8.240 nan 0.000 0.448 75 I N 2.531 122.875 120.570 -0.376 0.000 2.339 75 I HA 0.393 4.563 4.170 0.000 0.000 0.290 75 I C 0.628 176.553 176.117 -0.320 0.000 0.994 75 I CA -0.665 60.344 61.300 -0.486 0.000 1.191 75 I CB 1.652 39.291 38.000 -0.602 0.000 1.343 75 I HN 0.524 nan 8.210 nan 0.000 0.458 76 S N 4.307 119.839 115.700 -0.279 0.000 2.565 76 S HA 0.294 4.764 4.470 0.000 0.000 0.274 76 S C 0.976 175.463 174.600 -0.188 0.000 1.309 76 S CA 0.486 58.573 58.200 -0.188 0.000 1.043 76 S CB 0.598 63.714 63.200 -0.139 0.000 0.939 76 S HN 1.049 nan 8.310 nan 0.000 0.504 77 S N 4.087 119.706 115.700 -0.135 0.000 1.616 77 S HA -0.302 4.168 4.470 0.000 0.000 0.237 77 S C 0.800 175.331 174.600 -0.114 0.000 0.811 77 S CA 1.793 59.928 58.200 -0.109 0.000 1.381 77 S CB -2.184 60.958 63.200 -0.097 0.000 1.728 77 S HN 2.186 nan 8.310 nan 0.000 0.522 78 L N -1.636 119.488 121.223 -0.164 0.000 4.331 78 L HA -0.038 4.302 4.340 0.000 0.000 0.053 78 L C -0.409 176.402 176.870 -0.098 0.000 4.067 78 L CA 2.982 57.736 54.840 -0.144 0.000 0.822 78 L CB -1.975 40.031 42.059 -0.088 0.000 3.417 78 L HN 1.795 nan 8.230 nan 0.000 1.046 79 Q N -1.925 117.844 119.800 -0.052 0.000 3.218 79 Q HA 0.060 4.400 4.340 0.000 0.000 0.025 79 Q C 0.531 176.535 176.000 0.007 0.000 1.707 79 Q CA 1.366 57.157 55.803 -0.019 0.000 0.237 79 Q CB -1.546 27.186 28.738 -0.009 0.000 0.924 79 Q HN 1.342 nan 8.270 nan 0.000 0.321 80 A N 1.685 124.509 122.820 0.007 0.000 1.877 80 A HA -0.189 4.131 4.320 0.000 0.000 0.216 80 A C 1.573 179.173 177.584 0.026 0.000 1.186 80 A CA 2.082 54.123 52.037 0.007 0.000 0.620 80 A CB -0.316 18.683 19.000 -0.001 0.000 0.822 80 A HN 0.675 nan 8.150 nan 0.000 0.443 81 E N -0.144 120.081 120.200 0.043 0.000 2.333 81 E HA -0.167 4.183 4.350 0.000 0.000 0.198 81 E C 0.473 177.131 176.600 0.096 0.000 1.007 81 E CA 0.993 57.428 56.400 0.058 0.000 0.845 81 E CB -0.206 29.535 29.700 0.068 0.000 0.766 81 E HN 0.528 nan 8.360 nan 0.000 0.507 82 D N 0.198 120.676 120.400 0.129 0.000 2.340 82 D HA 0.000 4.640 4.640 0.000 0.000 0.220 82 D C -0.234 176.196 176.300 0.215 0.000 1.039 82 D CA 0.175 54.314 54.000 0.232 0.000 0.866 82 D CB 0.304 41.240 40.800 0.228 0.000 0.913 82 D HN -0.086 nan 8.370 nan 0.000 0.523 83 V N 1.001 120.981 119.914 0.109 0.000 2.446 83 V HA 0.526 4.646 4.120 0.000 0.000 0.276 83 V C 0.607 176.720 176.094 0.033 0.000 1.030 83 V CA 0.045 62.393 62.300 0.080 0.000 1.033 83 V CB 0.133 31.968 31.823 0.020 0.000 0.993 83 V HN 0.258 nan 8.190 nan 0.000 0.477 84 A N 4.564 127.395 122.820 0.018 0.000 2.361 84 A HA 0.689 5.009 4.320 0.000 0.000 0.297 84 A C -1.123 176.356 177.584 -0.175 0.000 1.036 84 A CA -0.537 51.428 52.037 -0.119 0.000 0.589 84 A CB 0.667 19.529 19.000 -0.231 0.000 1.418 84 A HN 0.508 nan 8.150 nan 0.000 0.539 85 V N 0.023 119.799 119.914 -0.231 0.000 2.644 85 V HA 0.549 4.669 4.120 0.000 0.000 0.295 85 V C -1.102 174.738 176.094 -0.422 0.000 1.053 85 V CA -0.043 62.115 62.300 -0.237 0.000 0.987 85 V CB 1.029 32.729 31.823 -0.205 0.000 1.006 85 V HN 0.673 nan 8.190 nan 0.000 0.472 86 Y N 2.703 122.946 120.300 -0.094 0.000 2.332 86 Y HA 0.575 5.125 4.550 0.000 0.000 0.326 86 Y C -0.514 175.435 175.900 0.081 0.000 0.978 86 Y CA -0.593 57.575 58.100 0.113 0.000 1.205 86 Y CB 1.276 39.850 38.460 0.190 0.000 1.131 86 Y HN 0.515 nan 8.280 nan 0.000 0.462 87 Y N 1.831 122.422 120.300 0.484 0.000 2.387 87 Y HA 0.546 5.096 4.550 0.000 0.000 0.330 87 Y C 0.362 176.504 175.900 0.403 0.000 1.133 87 Y CA -1.195 57.152 58.100 0.411 0.000 1.152 87 Y CB 1.240 39.905 38.460 0.342 0.000 1.215 87 Y HN 0.659 nan 8.280 nan 0.000 0.466 88 c N 1.962 120.697 118.600 0.225 0.000 2.379 88 c HA 0.672 5.242 4.570 0.000 0.000 0.323 88 c C -0.721 173.304 174.090 -0.109 0.000 1.262 88 c CA -0.835 55.301 56.329 -0.323 0.000 1.581 88 c CB 0.661 42.513 42.510 -1.097 0.000 2.221 88 c HN 0.903 nan 8.230 nan 0.000 0.497 89 Q N 2.771 122.501 119.800 -0.117 0.000 2.333 89 Q HA 0.549 4.889 4.340 0.000 0.000 0.267 89 Q C -0.849 175.050 176.000 -0.168 0.000 1.012 89 Q CA -0.132 55.488 55.803 -0.306 0.000 0.824 89 Q CB 1.732 30.089 28.738 -0.635 0.000 1.290 89 Q HN 0.914 nan 8.270 nan 0.000 0.449 90 Q N 2.364 122.063 119.800 -0.168 0.000 2.257 90 Q HA 0.267 4.607 4.340 0.000 0.000 0.255 90 Q C -1.292 174.770 176.000 0.103 0.000 0.920 90 Q CA -0.369 55.406 55.803 -0.047 0.000 0.927 90 Q CB 0.630 29.302 28.738 -0.109 0.000 1.229 90 Q HN 0.662 nan 8.270 nan 0.000 0.433 91 Y N 1.046 121.367 120.300 0.035 0.000 2.578 91 Y HA 0.355 4.905 4.550 0.000 0.000 0.317 91 Y C -0.480 175.495 175.900 0.125 0.000 0.940 91 Y CA -1.522 56.616 58.100 0.063 0.000 1.174 91 Y CB -0.602 37.903 38.460 0.075 0.000 1.198 91 Y HN 0.754 nan 8.280 nan 0.000 0.597 92 Y N 1.813 122.038 120.300 -0.125 0.000 2.159 92 Y HA 0.211 4.761 4.550 0.000 0.000 0.285 92 Y C 0.953 176.746 175.900 -0.178 0.000 1.106 92 Y CA 1.158 59.124 58.100 -0.224 0.000 1.095 92 Y CB 0.179 38.560 38.460 -0.133 0.000 1.015 92 Y HN 0.284 nan 8.280 nan 0.000 0.491 93 S N 0.359 116.155 115.700 0.160 0.000 2.599 93 S HA 0.789 5.259 4.470 0.000 0.000 0.294 93 S C -0.673 173.954 174.600 0.046 0.000 1.094 93 S CA -0.620 57.614 58.200 0.056 0.000 0.931 93 S CB 1.514 64.814 63.200 0.168 0.000 1.093 93 S HN 0.575 nan 8.310 nan 0.000 0.488 94 A N 2.403 125.232 122.820 0.014 0.000 2.351 94 A HA 0.701 5.021 4.320 0.000 0.000 0.257 94 A C -1.950 175.647 177.584 0.021 0.000 1.087 94 A CA -1.266 50.780 52.037 0.015 0.000 0.798 94 A CB -0.839 18.163 19.000 0.003 0.000 1.033 94 A HN 0.805 nan 8.150 nan 0.000 0.488 95 P HA 0.335 nan 4.420 nan 0.000 0.277 95 P C -0.723 176.588 177.300 0.018 0.000 1.240 95 P CA -0.365 62.747 63.100 0.020 0.000 0.798 95 P CB 0.502 32.215 31.700 0.023 0.000 0.979 96 L N 1.577 122.807 121.223 0.012 0.000 2.453 96 L HA 0.234 4.574 4.340 0.000 0.000 0.272 96 L C 1.182 178.029 176.870 -0.038 0.000 1.182 96 L CA 0.442 55.266 54.840 -0.026 0.000 0.858 96 L CB -0.010 42.021 42.059 -0.047 0.000 1.120 96 L HN 0.565 nan 8.230 nan 0.000 0.474 97 T N -0.609 113.882 114.554 -0.105 0.000 2.900 97 T HA 0.664 5.013 4.350 0.000 0.000 0.295 97 T C -0.535 174.068 174.700 -0.161 0.000 1.044 97 T CA -0.726 61.357 62.100 -0.028 0.000 0.995 97 T CB 1.396 70.272 68.868 0.014 0.000 1.072 97 T HN 0.131 nan 8.240 nan 0.000 0.473 98 F N 0.604 120.543 119.950 -0.017 0.000 2.461 98 F HA 0.795 5.322 4.527 0.000 0.000 0.337 98 F C 1.313 177.142 175.800 0.047 0.000 1.079 98 F CA -0.496 57.506 58.000 0.003 0.000 1.032 98 F CB 0.940 39.914 39.000 -0.043 0.000 1.327 98 F HN 0.990 nan 8.300 nan 0.000 0.491 99 G N -0.717 108.274 108.800 0.318 0.000 2.511 99 G HA2 0.427 4.387 3.960 0.000 0.000 0.316 99 G HA3 0.427 4.387 3.960 0.000 0.000 0.316 99 G C 0.864 175.943 174.900 0.299 0.000 1.210 99 G CA -0.325 44.912 45.100 0.229 0.000 0.969 99 G HN 0.861 nan 8.290 nan 0.000 0.492 100 G N -1.064 107.856 108.800 0.200 0.000 2.442 100 G HA2 0.393 4.353 3.960 0.000 0.000 0.219 100 G HA3 0.393 4.353 3.960 0.000 0.000 0.219 100 G C 1.053 176.054 174.900 0.170 0.000 1.141 100 G CA 1.204 46.414 45.100 0.183 0.000 0.763 100 G HN 2.094 nan 8.290 nan 0.000 0.554 101 G N -2.757 106.088 108.800 0.075 0.000 2.570 101 G HA2 0.282 4.242 3.960 0.000 0.000 0.686 101 G HA3 0.282 4.242 3.960 0.000 0.000 0.686 101 G C -0.668 174.188 174.900 -0.073 0.000 1.257 101 G CA -0.301 44.669 45.100 -0.216 0.000 0.846 101 G HN 0.744 nan 8.290 nan 0.000 0.627 102 T N 1.194 115.713 114.554 -0.058 0.000 2.906 102 T HA 0.467 4.817 4.350 0.000 0.000 0.302 102 T C 0.122 174.865 174.700 0.072 0.000 1.002 102 T CA -0.640 61.494 62.100 0.057 0.000 0.988 102 T CB 1.547 70.499 68.868 0.140 0.000 0.972 102 T HN 0.713 nan 8.240 nan 0.000 0.447 103 K N 3.209 123.640 120.400 0.053 0.000 2.349 103 K HA 0.403 4.723 4.320 0.000 0.000 0.288 103 K C -0.856 175.817 176.600 0.121 0.000 1.058 103 K CA -0.280 56.050 56.287 0.071 0.000 0.953 103 K CB 0.431 32.968 32.500 0.062 0.000 0.997 103 K HN 0.327 nan 8.250 nan 0.000 0.477 104 V N 6.305 126.319 119.914 0.167 0.000 2.326 104 V HA 0.151 4.271 4.120 0.000 0.000 0.281 104 V C -0.435 175.746 176.094 0.145 0.000 1.015 104 V CA -0.617 61.785 62.300 0.170 0.000 0.823 104 V CB 1.167 33.130 31.823 0.234 0.000 1.009 104 V HN 0.881 nan 8.190 nan 0.000 0.436 105 E N 5.461 125.741 120.200 0.134 0.000 2.207 105 E HA 0.599 4.949 4.350 0.000 0.000 0.270 105 E C -0.751 175.924 176.600 0.124 0.000 0.927 105 E CA -0.977 55.508 56.400 0.143 0.000 0.799 105 E CB 2.391 32.235 29.700 0.239 0.000 1.172 105 E HN 0.492 nan 8.360 nan 0.000 0.404 106 I N 2.697 123.316 120.570 0.081 0.000 2.505 106 I HA 0.000 4.170 4.170 0.000 0.000 0.287 106 I C 0.739 176.871 176.117 0.025 0.000 1.104 106 I CA -0.038 61.279 61.300 0.028 0.000 1.387 106 I CB 0.250 38.234 38.000 -0.027 0.000 1.404 106 I HN 0.551 nan 8.210 nan 0.000 0.528 107 K N 7.762 128.196 120.400 0.057 0.000 2.436 107 K HA 0.215 4.535 4.320 0.000 0.000 0.275 107 K C -0.169 176.404 176.600 -0.044 0.000 0.999 107 K CA 0.002 56.347 56.287 0.097 0.000 0.980 107 K CB 0.713 33.274 32.500 0.102 0.000 0.919 107 K HN 0.556 nan 8.250 nan 0.000 0.484 108 R N 1.735 122.172 120.500 -0.105 0.000 2.733 108 R HA 0.158 4.498 4.340 0.000 0.000 0.272 108 R C -1.480 174.758 176.300 -0.103 0.000 1.029 108 R CA -0.479 55.448 56.100 -0.288 0.000 0.888 108 R CB 1.319 31.189 30.300 -0.717 0.000 1.251 108 R HN 0.896 nan 8.270 nan 0.000 0.464 109 T N -0.449 114.062 114.554 -0.072 0.000 2.856 109 T HA 0.381 4.731 4.350 0.000 0.000 0.292 109 T C 0.370 175.142 174.700 0.120 0.000 0.980 109 T CA -0.630 61.496 62.100 0.044 0.000 1.091 109 T CB 1.134 70.014 68.868 0.019 0.000 0.936 109 T HN 0.216 nan 8.240 nan 0.000 0.503 110 V N 2.884 122.912 119.914 0.190 0.000 2.555 110 V HA 0.562 4.682 4.120 0.000 0.000 0.286 110 V C 0.791 177.006 176.094 0.201 0.000 1.044 110 V CA -0.315 62.143 62.300 0.264 0.000 1.026 110 V CB -0.076 31.846 31.823 0.165 0.000 0.981 110 V HN 1.268 nan 8.190 nan 0.000 0.480 111 A N 4.240 127.221 122.820 0.268 0.000 2.387 111 A HA 1.001 5.321 4.320 0.000 0.000 0.303 111 A C -0.168 177.596 177.584 0.301 0.000 1.145 111 A CA -0.305 51.865 52.037 0.223 0.000 0.801 111 A CB 1.720 20.832 19.000 0.187 0.000 1.342 111 A HN 1.223 nan 8.150 nan 0.000 0.440 112 A N 0.741 123.690 122.820 0.215 0.000 2.330 112 A HA 0.881 5.201 4.320 0.000 0.000 0.329 112 A C -2.780 174.860 177.584 0.092 0.000 1.135 112 A CA -1.930 50.227 52.037 0.199 0.000 0.817 112 A CB 0.603 19.670 19.000 0.111 0.000 1.269 112 A HN 0.588 nan 8.150 nan 0.000 0.469 113 P HA 0.145 nan 4.420 nan 0.000 0.271 113 P C -0.359 176.829 177.300 -0.187 0.000 1.216 113 P CA 0.082 63.063 63.100 -0.197 0.000 0.776 113 P CB 0.881 32.293 31.700 -0.480 0.000 0.881 114 S N 1.610 117.171 115.700 -0.231 0.000 3.965 114 S HA 0.144 4.614 4.470 0.000 0.000 0.195 114 S C 0.504 174.597 174.600 -0.844 0.000 1.449 114 S CA -0.560 57.380 58.200 -0.433 0.000 0.965 114 S CB -0.793 62.186 63.200 -0.368 0.000 1.459 114 S HN 0.225 nan 8.310 nan 0.000 0.476 115 V N 3.503 123.102 119.914 -0.526 0.000 2.509 115 V HA 0.058 4.178 4.120 0.000 0.000 0.297 115 V C 0.086 175.907 176.094 -0.455 0.000 1.014 115 V CA 0.811 62.850 62.300 -0.435 0.000 1.127 115 V CB -0.847 30.824 31.823 -0.252 0.000 0.925 115 V HN 0.548 nan 8.190 nan 0.000 0.480 116 F N 4.616 124.535 119.950 -0.052 0.000 2.613 116 F HA 0.784 5.311 4.527 0.000 0.000 0.342 116 F C 0.002 175.717 175.800 -0.141 0.000 1.066 116 F CA -1.129 56.793 58.000 -0.131 0.000 1.002 116 F CB 1.891 40.780 39.000 -0.185 0.000 1.319 116 F HN 0.303 nan 8.300 nan 0.000 0.495 117 I N 0.429 120.958 120.570 -0.069 0.000 2.722 117 I HA 0.513 4.683 4.170 0.000 0.000 0.295 117 I C -1.891 173.991 176.117 -0.392 0.000 1.161 117 I CA -0.740 60.524 61.300 -0.061 0.000 1.032 117 I CB 1.766 39.811 38.000 0.076 0.000 1.244 117 I HN 0.349 nan 8.210 nan 0.000 0.421 118 F N 7.469 127.405 119.950 -0.024 0.000 2.529 118 F HA 0.678 5.205 4.527 0.000 0.000 0.320 118 F C -2.313 173.275 175.800 -0.355 0.000 1.118 118 F CA -1.589 56.325 58.000 -0.144 0.000 0.915 118 F CB 2.002 40.963 39.000 -0.066 0.000 1.161 118 F HN 0.235 nan 8.300 nan 0.000 0.445 119 P HA 0.271 nan 4.420 nan 0.000 0.290 119 P C -2.758 174.401 177.300 -0.234 0.000 1.275 119 P CA -2.149 60.598 63.100 -0.587 0.000 0.841 119 P CB 0.772 32.137 31.700 -0.558 0.000 1.042 120 P HA -0.047 nan 4.420 nan 0.000 0.256 120 P C 0.332 177.556 177.300 -0.126 0.000 1.173 120 P CA 0.563 63.521 63.100 -0.236 0.000 0.768 120 P CB -0.247 31.162 31.700 -0.485 0.000 0.758 121 S N 2.286 117.930 115.700 -0.093 0.000 2.559 121 S HA -0.033 4.437 4.470 0.000 0.000 0.282 121 S C 0.995 175.576 174.600 -0.032 0.000 1.336 121 S CA -0.288 57.883 58.200 -0.049 0.000 1.037 121 S CB 0.469 63.639 63.200 -0.051 0.000 0.853 121 S HN 0.346 nan 8.310 nan 0.000 0.523 122 D N 1.373 121.770 120.400 -0.004 0.000 2.123 122 D HA -0.110 4.530 4.640 0.000 0.000 0.196 122 D C 1.859 178.159 176.300 -0.001 0.000 0.992 122 D CA 1.635 55.642 54.000 0.012 0.000 0.833 122 D CB -0.301 40.511 40.800 0.020 0.000 0.954 122 D HN 0.809 nan 8.370 nan 0.000 0.455 123 E N 0.167 120.359 120.200 -0.013 0.000 2.153 123 E HA -0.214 4.136 4.350 0.000 0.000 0.194 123 E C 2.003 178.588 176.600 -0.025 0.000 0.988 123 E CA 0.672 57.062 56.400 -0.017 0.000 0.811 123 E CB -0.062 29.625 29.700 -0.022 0.000 0.746 123 E HN 0.374 nan 8.360 nan 0.000 0.466 124 Q N 0.621 120.397 119.800 -0.040 0.000 2.187 124 Q HA -0.076 4.264 4.340 0.000 0.000 0.199 124 Q C 2.014 177.984 176.000 -0.050 0.000 0.957 124 Q CA 0.540 56.310 55.803 -0.056 0.000 0.857 124 Q CB 0.188 28.873 28.738 -0.087 0.000 0.929 124 Q HN 0.267 nan 8.270 nan 0.000 0.453 125 L N 0.245 121.447 121.223 -0.036 0.000 2.313 125 L HA -0.031 4.309 4.340 0.000 0.000 0.214 125 L C 2.055 178.936 176.870 0.019 0.000 1.119 125 L CA 0.686 55.522 54.840 -0.007 0.000 0.809 125 L CB -0.088 41.992 42.059 0.034 0.000 0.933 125 L HN 0.049 nan 8.230 nan 0.000 0.449 126 K N -0.667 119.740 120.400 0.012 0.000 2.442 126 K HA -0.059 4.261 4.320 0.000 0.000 0.198 126 K C 1.237 177.841 176.600 0.007 0.000 1.042 126 K CA 0.628 56.923 56.287 0.014 0.000 0.958 126 K CB 0.039 32.545 32.500 0.009 0.000 0.766 126 K HN 0.030 nan 8.250 nan 0.000 0.474 127 S N -0.538 115.160 115.700 -0.003 0.000 2.457 127 S HA 0.289 4.759 4.470 0.000 0.000 0.237 127 S C 0.737 175.331 174.600 -0.009 0.000 1.213 127 S CA 0.191 58.387 58.200 -0.008 0.000 1.218 127 S CB 0.138 63.328 63.200 -0.017 0.000 0.922 127 S HN 0.499 nan 8.310 nan 0.000 0.488 128 G N 1.225 110.026 108.800 0.003 0.000 2.322 128 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 128 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 128 G C 0.376 175.277 174.900 0.001 0.000 0.992 128 G CA 0.858 45.963 45.100 0.007 0.000 0.624 128 G HN 0.933 nan 8.290 nan 0.000 0.543 129 T N -0.797 113.744 114.554 -0.022 0.000 2.906 129 T HA 0.824 5.174 4.350 0.000 0.000 0.295 129 T C -0.698 173.942 174.700 -0.101 0.000 1.075 129 T CA 0.701 62.772 62.100 -0.047 0.000 1.005 129 T CB 1.651 70.487 68.868 -0.054 0.000 1.136 129 T HN 1.725 nan 8.240 nan 0.000 0.498 130 A N 2.179 124.906 122.820 -0.153 0.000 2.422 130 A HA 0.774 5.094 4.320 0.000 0.000 0.302 130 A C -0.692 176.717 177.584 -0.291 0.000 1.041 130 A CA -0.612 51.240 52.037 -0.308 0.000 0.708 130 A CB 1.772 20.434 19.000 -0.564 0.000 1.257 130 A HN 0.747 nan 8.150 nan 0.000 0.414 131 S N 0.174 115.699 115.700 -0.293 0.000 2.536 131 S HA 0.691 5.161 4.470 0.000 0.000 0.287 131 S C -0.684 173.769 174.600 -0.246 0.000 1.101 131 S CA -0.541 57.506 58.200 -0.256 0.000 0.950 131 S CB 1.809 64.899 63.200 -0.182 0.000 1.056 131 S HN 0.848 nan 8.310 nan 0.000 0.481 132 V N 2.278 122.037 119.914 -0.259 0.000 2.417 132 V HA 0.560 4.680 4.120 0.000 0.000 0.291 132 V C -0.534 175.593 176.094 0.056 0.000 1.024 132 V CA -0.749 61.488 62.300 -0.105 0.000 0.861 132 V CB 1.422 33.196 31.823 -0.083 0.000 0.985 132 V HN 0.645 nan 8.190 nan 0.000 0.436 133 V N 3.662 123.719 119.914 0.240 0.000 2.384 133 V HA 0.306 4.426 4.120 0.000 0.000 0.287 133 V C -0.144 176.264 176.094 0.523 0.000 1.020 133 V CA -0.345 62.158 62.300 0.338 0.000 0.850 133 V CB 1.580 33.498 31.823 0.158 0.000 0.987 133 V HN 1.034 nan 8.190 nan 0.000 0.436 134 c N 7.564 126.473 118.600 0.515 0.000 2.250 134 c HA 0.600 5.170 4.570 0.000 0.000 0.319 134 c C -0.127 174.090 174.090 0.213 0.000 1.124 134 c CA -0.739 55.760 56.329 0.283 0.000 1.527 134 c CB -0.370 42.102 42.510 -0.063 0.000 2.001 134 c HN 0.806 nan 8.230 nan 0.000 0.435 135 L N 6.189 127.581 121.223 0.282 0.000 2.349 135 L HA 0.633 4.973 4.340 0.000 0.000 0.275 135 L C -0.892 176.015 176.870 0.062 0.000 1.115 135 L CA 0.352 55.334 54.840 0.238 0.000 0.820 135 L CB 0.808 43.126 42.059 0.432 0.000 1.135 135 L HN 0.478 nan 8.230 nan 0.000 0.445 136 L N 6.002 127.242 121.223 0.029 0.000 2.324 136 L HA 0.486 4.826 4.340 0.000 0.000 0.274 136 L C 0.145 177.056 176.870 0.068 0.000 1.012 136 L CA 0.059 54.843 54.840 -0.093 0.000 0.859 136 L CB 0.673 42.586 42.059 -0.243 0.000 1.224 136 L HN 0.676 nan 8.230 nan 0.000 0.429 137 N N 2.060 120.758 118.700 -0.003 0.000 2.408 137 N HA 0.180 4.920 4.740 0.000 0.000 0.260 137 N C -0.175 175.472 175.510 0.229 0.000 1.242 137 N CA -0.383 52.736 53.050 0.114 0.000 0.959 137 N CB 0.873 39.385 38.487 0.042 0.000 1.201 137 N HN 0.544 nan 8.380 nan 0.000 0.511 138 N N 1.169 119.981 118.700 0.187 0.000 1.437 138 N HA -0.220 4.520 4.740 0.000 0.000 0.365 138 N C -0.693 174.963 175.510 0.244 0.000 1.215 138 N CA 1.148 54.292 53.050 0.156 0.000 0.804 138 N CB -0.576 37.971 38.487 0.101 0.000 1.029 138 N HN 0.351 nan 8.380 nan 0.000 0.526 139 F N 1.363 121.355 119.950 0.070 0.000 3.129 139 F HA 0.751 5.278 4.527 0.000 0.000 0.326 139 F C -1.448 174.464 175.800 0.187 0.000 1.202 139 F CA -1.229 56.806 58.000 0.059 0.000 0.929 139 F CB 1.283 40.207 39.000 -0.127 0.000 1.473 139 F HN 0.220 nan 8.300 nan 0.000 0.512 140 Y N 0.860 121.234 120.300 0.123 0.000 2.575 140 Y HA 0.415 4.965 4.550 0.000 0.000 0.346 140 Y C -3.224 172.858 175.900 0.304 0.000 1.260 140 Y CA -1.554 56.524 58.100 -0.036 0.000 1.317 140 Y CB 1.507 39.944 38.460 -0.039 0.000 1.352 140 Y HN 0.585 nan 8.280 nan 0.000 0.492 141 P HA 0.218 nan 4.420 nan 0.000 0.277 141 P C 0.290 177.293 177.300 -0.496 0.000 1.271 141 P CA -0.155 62.310 63.100 -1.059 0.000 0.795 141 P CB 1.382 32.584 31.700 -0.830 0.000 1.101 142 R N 0.728 120.722 120.500 -0.843 0.000 2.154 142 R HA -0.206 4.134 4.340 0.000 0.000 0.236 142 R C 0.036 176.344 176.300 0.012 0.000 1.121 142 R CA 1.759 57.514 56.100 -0.575 0.000 0.915 142 R CB -1.076 29.000 30.300 -0.373 0.000 0.856 142 R HN 0.496 nan 8.270 nan 0.000 0.431 143 E N 0.365 120.559 120.200 -0.010 0.000 2.765 143 E HA 0.136 4.486 4.350 0.000 0.000 0.256 143 E C -0.811 175.866 176.600 0.128 0.000 0.935 143 E CA 1.069 57.503 56.400 0.057 0.000 0.954 143 E CB 0.703 30.413 29.700 0.015 0.000 0.908 143 E HN 0.504 nan 8.360 nan 0.000 0.500 144 A N 2.957 125.816 122.820 0.065 0.000 2.540 144 A HA 0.529 4.849 4.320 0.000 0.000 0.297 144 A C -1.194 176.373 177.584 -0.028 0.000 1.056 144 A CA -0.971 51.060 52.037 -0.009 0.000 0.700 144 A CB 1.326 20.188 19.000 -0.231 0.000 1.280 144 A HN 0.322 nan 8.150 nan 0.000 0.398 145 K N 1.170 121.546 120.400 -0.041 0.000 2.234 145 K HA 0.635 4.955 4.320 0.000 0.000 0.277 145 K C -1.342 175.208 176.600 -0.083 0.000 1.038 145 K CA -0.095 56.167 56.287 -0.041 0.000 0.888 145 K CB 1.166 33.647 32.500 -0.032 0.000 1.091 145 K HN 0.520 nan 8.250 nan 0.000 0.467 146 V N 5.523 125.392 119.914 -0.074 0.000 2.409 146 V HA 0.366 4.486 4.120 0.000 0.000 0.290 146 V C -0.671 175.350 176.094 -0.122 0.000 1.017 146 V CA -0.785 61.431 62.300 -0.141 0.000 0.841 146 V CB 1.385 33.123 31.823 -0.140 0.000 1.003 146 V HN 0.774 nan 8.190 nan 0.000 0.426 147 Q N 2.703 122.394 119.800 -0.181 0.000 2.351 147 Q HA 0.599 4.939 4.340 0.000 0.000 0.273 147 Q C -1.630 174.242 176.000 -0.213 0.000 1.077 147 Q CA -0.623 55.130 55.803 -0.083 0.000 0.843 147 Q CB 2.954 31.681 28.738 -0.019 0.000 1.367 147 Q HN 0.684 nan 8.270 nan 0.000 0.449 148 W N 0.919 122.237 121.300 0.031 0.000 2.632 148 W HA 0.479 5.139 4.660 0.000 0.000 0.328 148 W C -0.499 176.043 176.519 0.037 0.000 1.044 148 W CA -0.515 56.859 57.345 0.049 0.000 1.225 148 W CB 1.481 30.978 29.460 0.060 0.000 1.396 148 W HN 0.203 nan 8.180 nan 0.000 0.499 149 K N 2.413 122.972 120.400 0.265 0.000 2.413 149 K HA 0.545 4.865 4.320 0.000 0.000 0.257 149 K C -1.269 175.412 176.600 0.135 0.000 0.946 149 K CA -0.880 55.492 56.287 0.141 0.000 0.823 149 K CB 2.181 34.714 32.500 0.055 0.000 1.109 149 K HN 0.170 nan 8.250 nan 0.000 0.427 150 V N 3.687 123.625 119.914 0.040 0.000 2.328 150 V HA 0.083 4.203 4.120 0.000 0.000 0.278 150 V C -0.394 175.531 176.094 -0.282 0.000 1.021 150 V CA -0.514 61.708 62.300 -0.130 0.000 0.838 150 V CB 0.920 32.647 31.823 -0.160 0.000 0.999 150 V HN 0.855 nan 8.190 nan 0.000 0.447 151 D N 4.628 124.874 120.400 -0.257 0.000 2.772 151 D HA -0.204 4.436 4.640 0.000 0.000 0.233 151 D C 1.001 177.250 176.300 -0.085 0.000 1.143 151 D CA 1.228 55.140 54.000 -0.146 0.000 0.700 151 D CB -1.047 39.723 40.800 -0.050 0.000 1.076 151 D HN 0.817 nan 8.370 nan 0.000 0.430 152 N N -3.135 115.523 118.700 -0.070 0.000 2.951 152 N HA -0.235 4.505 4.740 0.000 0.000 0.218 152 N C 0.403 175.900 175.510 -0.022 0.000 0.858 152 N CA 1.493 54.522 53.050 -0.034 0.000 1.050 152 N CB -1.392 37.078 38.487 -0.028 0.000 1.012 152 N HN 0.618 nan 8.380 nan 0.000 0.611 153 A N 1.137 123.934 122.820 -0.039 0.000 2.491 153 A HA 0.371 4.691 4.320 0.000 0.000 0.261 153 A C 0.512 178.098 177.584 0.004 0.000 1.101 153 A CA -0.108 51.916 52.037 -0.023 0.000 0.772 153 A CB 0.185 19.158 19.000 -0.045 0.000 1.043 153 A HN 0.290 nan 8.150 nan 0.000 0.501 154 L N 2.811 124.048 121.223 0.022 0.000 2.410 154 L HA 0.224 4.564 4.340 0.000 0.000 0.273 154 L C 0.479 177.386 176.870 0.061 0.000 1.152 154 L CA 0.600 55.469 54.840 0.048 0.000 0.855 154 L CB 0.515 42.597 42.059 0.039 0.000 1.129 154 L HN 0.772 nan 8.230 nan 0.000 0.463 155 Q N 2.602 122.464 119.800 0.103 0.000 2.298 155 Q HA 0.769 5.109 4.340 0.000 0.000 0.181 155 Q C -0.781 175.275 176.000 0.093 0.000 1.004 155 Q CA -0.305 55.557 55.803 0.098 0.000 1.050 155 Q CB 1.415 30.232 28.738 0.131 0.000 1.254 155 Q HN 0.797 nan 8.270 nan 0.000 0.531 156 S N -3.493 112.252 115.700 0.076 0.000 2.804 156 S HA 0.398 4.868 4.470 0.000 0.000 0.296 156 S C 0.300 174.923 174.600 0.037 0.000 0.865 156 S CA 0.100 58.338 58.200 0.063 0.000 0.809 156 S CB 0.044 63.275 63.200 0.052 0.000 1.011 156 S HN 1.087 nan 8.310 nan 0.000 0.495 157 G N 3.133 111.953 108.800 0.034 0.000 2.396 157 G HA2 -0.400 3.560 3.960 0.000 0.000 0.242 157 G HA3 -0.400 3.560 3.960 0.000 0.000 0.242 157 G C 0.550 175.448 174.900 -0.003 0.000 1.069 157 G CA 0.958 46.068 45.100 0.018 0.000 0.633 157 G HN 1.895 nan 8.290 nan 0.000 0.517 158 N N 0.979 119.666 118.700 -0.021 0.000 2.313 158 N HA 0.327 5.067 4.740 0.000 0.000 0.207 158 N C 0.409 175.846 175.510 -0.122 0.000 1.141 158 N CA 1.081 54.093 53.050 -0.064 0.000 0.830 158 N CB 0.084 38.528 38.487 -0.071 0.000 1.008 158 N HN 1.211 nan 8.380 nan 0.000 0.481 159 S N -0.817 114.838 115.700 -0.075 0.000 2.579 159 S HA 0.657 5.127 4.470 0.000 0.000 0.272 159 S C -1.243 173.377 174.600 0.033 0.000 1.141 159 S CA -0.870 57.282 58.200 -0.080 0.000 0.843 159 S CB 2.431 65.563 63.200 -0.114 0.000 1.122 159 S HN 0.395 nan 8.310 nan 0.000 0.468 160 Q N 0.097 119.938 119.800 0.069 0.000 2.578 160 Q HA 0.530 4.870 4.340 0.000 0.000 0.284 160 Q C -2.005 174.063 176.000 0.114 0.000 0.960 160 Q CA -0.979 54.874 55.803 0.085 0.000 0.809 160 Q CB 1.596 30.360 28.738 0.045 0.000 1.462 160 Q HN 0.874 nan 8.270 nan 0.000 0.392 161 E N 0.494 120.759 120.200 0.108 0.000 2.288 161 E HA 0.654 5.004 4.350 0.000 0.000 0.268 161 E C -1.368 175.288 176.600 0.093 0.000 0.885 161 E CA -0.943 55.526 56.400 0.115 0.000 0.767 161 E CB 2.363 32.136 29.700 0.123 0.000 1.220 161 E HN 0.467 nan 8.360 nan 0.000 0.427 162 S N 2.012 117.768 115.700 0.094 0.000 2.605 162 S HA 0.422 4.892 4.470 0.000 0.000 0.308 162 S C -0.897 173.762 174.600 0.098 0.000 1.113 162 S CA -0.575 57.673 58.200 0.081 0.000 1.049 162 S CB 1.188 64.423 63.200 0.059 0.000 1.001 162 S HN 0.412 nan 8.310 nan 0.000 0.480 163 V N 4.165 124.142 119.914 0.105 0.000 2.612 163 V HA 0.589 4.709 4.120 0.000 0.000 0.301 163 V C 0.800 176.941 176.094 0.077 0.000 1.046 163 V CA -0.714 61.666 62.300 0.132 0.000 0.946 163 V CB 1.894 33.831 31.823 0.190 0.000 1.003 163 V HN 0.991 nan 8.190 nan 0.000 0.459 164 T N 0.694 115.280 114.554 0.053 0.000 2.909 164 T HA 0.372 4.722 4.350 0.000 0.000 0.289 164 T C -0.217 174.401 174.700 -0.137 0.000 1.005 164 T CA -0.757 61.326 62.100 -0.028 0.000 1.084 164 T CB 0.980 69.827 68.868 -0.034 0.000 0.975 164 T HN 0.580 nan 8.240 nan 0.000 0.509 165 E N 2.225 122.330 120.200 -0.158 0.000 2.257 165 E HA 0.060 4.410 4.350 0.000 0.000 0.278 165 E C 0.365 176.732 176.600 -0.389 0.000 1.049 165 E CA -0.155 56.092 56.400 -0.256 0.000 0.876 165 E CB 0.702 30.321 29.700 -0.135 0.000 1.035 165 E HN 0.805 nan 8.360 nan 0.000 0.419 166 Q N 2.332 121.682 119.800 -0.749 0.000 3.555 166 Q HA -0.238 4.102 4.340 0.000 0.000 0.401 166 Q C -0.201 175.609 176.000 -0.315 0.000 1.052 166 Q CA 0.466 55.827 55.803 -0.736 0.000 1.214 166 Q CB 0.303 28.715 28.738 -0.544 0.000 1.150 166 Q HN 0.326 nan 8.270 nan 0.000 0.509 167 D N 2.430 122.691 120.400 -0.231 0.000 2.412 167 D HA -0.035 4.605 4.640 0.000 0.000 0.257 167 D C 0.988 177.233 176.300 -0.092 0.000 1.217 167 D CA 0.720 54.648 54.000 -0.119 0.000 0.897 167 D CB 0.833 41.588 40.800 -0.075 0.000 1.132 167 D HN 0.611 nan 8.370 nan 0.000 0.493 168 S N 4.676 120.334 115.700 -0.070 0.000 2.365 168 S HA -0.262 4.208 4.470 0.000 0.000 0.225 168 S C 1.580 176.155 174.600 -0.042 0.000 1.039 168 S CA 0.948 59.118 58.200 -0.050 0.000 1.033 168 S CB -0.172 63.009 63.200 -0.032 0.000 0.887 168 S HN 0.544 nan 8.310 nan 0.000 0.447 169 K N 1.861 122.240 120.400 -0.034 0.000 1.974 169 K HA -0.149 4.171 4.320 0.000 0.000 0.226 169 K C 1.726 178.306 176.600 -0.034 0.000 1.039 169 K CA 1.835 58.107 56.287 -0.026 0.000 1.022 169 K CB -0.667 31.823 32.500 -0.016 0.000 0.746 169 K HN 0.660 nan 8.250 nan 0.000 0.445 170 D N -0.144 120.238 120.400 -0.031 0.000 2.324 170 D HA 0.018 4.658 4.640 0.000 0.000 0.235 170 D C -0.220 176.039 176.300 -0.068 0.000 1.095 170 D CA 0.142 54.119 54.000 -0.038 0.000 0.871 170 D CB 0.222 41.013 40.800 -0.015 0.000 0.906 170 D HN 0.081 nan 8.370 nan 0.000 0.522 171 S N -0.929 114.725 115.700 -0.076 0.000 3.587 171 S HA -0.174 4.296 4.470 0.000 0.000 0.337 171 S C 0.345 174.903 174.600 -0.071 0.000 1.119 171 S CA 1.008 59.145 58.200 -0.104 0.000 0.976 171 S CB -2.247 60.852 63.200 -0.167 0.000 0.922 171 S HN 0.853 nan 8.310 nan 0.000 0.503 172 T N -0.936 113.605 114.554 -0.022 0.000 2.925 172 T HA 0.758 5.108 4.350 0.000 0.000 0.285 172 T C -0.218 174.507 174.700 0.041 0.000 1.021 172 T CA -0.686 61.446 62.100 0.053 0.000 1.042 172 T CB 1.100 69.979 68.868 0.019 0.000 1.037 172 T HN 0.099 nan 8.240 nan 0.000 0.481 173 Y N 0.469 120.525 120.300 -0.407 0.000 2.408 173 Y HA 0.698 5.248 4.550 0.000 0.000 0.324 173 Y C 0.863 176.533 175.900 -0.383 0.000 1.302 173 Y CA -1.385 56.445 58.100 -0.451 0.000 1.384 173 Y CB 1.417 39.489 38.460 -0.647 0.000 1.367 173 Y HN 0.817 nan 8.280 nan 0.000 0.525 174 S N 0.809 116.550 115.700 0.068 0.000 2.546 174 S HA 0.656 5.126 4.470 0.000 0.000 0.274 174 S C -1.619 173.161 174.600 0.300 0.000 1.121 174 S CA -0.762 57.592 58.200 0.257 0.000 0.887 174 S CB 2.033 65.328 63.200 0.158 0.000 1.094 174 S HN 0.547 nan 8.310 nan 0.000 0.474 175 L N 1.562 122.982 121.223 0.329 0.000 2.354 175 L HA 0.853 5.193 4.340 0.000 0.000 0.264 175 L C -0.801 176.164 176.870 0.158 0.000 1.008 175 L CA -0.220 54.757 54.840 0.229 0.000 0.819 175 L CB 2.122 44.309 42.059 0.213 0.000 1.339 175 L HN 0.682 nan 8.230 nan 0.000 0.420 176 S N 2.234 118.016 115.700 0.138 0.000 2.652 176 S HA 0.401 4.871 4.470 0.000 0.000 0.252 176 S C -0.903 173.789 174.600 0.153 0.000 1.219 176 S CA -0.397 57.885 58.200 0.137 0.000 1.151 176 S CB 1.101 64.364 63.200 0.104 0.000 1.080 176 S HN 0.641 nan 8.310 nan 0.000 0.481 177 S N 3.142 118.966 115.700 0.207 0.000 2.554 177 S HA 0.728 5.198 4.470 0.000 0.000 0.278 177 S C -0.333 174.490 174.600 0.371 0.000 1.242 177 S CA -0.087 58.294 58.200 0.301 0.000 1.051 177 S CB 0.860 64.283 63.200 0.372 0.000 0.986 177 S HN 0.771 nan 8.310 nan 0.000 0.502 178 T N 4.182 118.873 114.554 0.229 0.000 2.893 178 T HA 0.539 4.889 4.350 0.000 0.000 0.293 178 T C -1.402 173.154 174.700 -0.241 0.000 1.027 178 T CA -0.462 61.659 62.100 0.035 0.000 0.988 178 T CB 1.348 70.210 68.868 -0.011 0.000 1.043 178 T HN 0.470 nan 8.240 nan 0.000 0.461 179 L N 2.993 123.874 121.223 -0.571 0.000 2.372 179 L HA 0.661 5.001 4.340 0.000 0.000 0.274 179 L C -0.642 175.947 176.870 -0.469 0.000 0.988 179 L CA 0.065 54.430 54.840 -0.792 0.000 0.833 179 L CB 1.604 42.668 42.059 -1.658 0.000 1.236 179 L HN 0.632 nan 8.230 nan 0.000 0.410 180 T N 5.993 120.366 114.554 -0.301 0.000 2.823 180 T HA 0.768 5.118 4.350 0.000 0.000 0.279 180 T C -0.473 174.140 174.700 -0.144 0.000 0.998 180 T CA -0.361 61.618 62.100 -0.202 0.000 0.994 180 T CB 1.224 70.009 68.868 -0.138 0.000 0.960 180 T HN 0.470 nan 8.240 nan 0.000 0.448 181 L N 1.348 122.506 121.223 -0.108 0.000 2.403 181 L HA 0.590 4.930 4.340 0.000 0.000 0.253 181 L C 0.292 177.162 176.870 0.001 0.000 1.045 181 L CA -1.300 53.526 54.840 -0.024 0.000 0.845 181 L CB 2.220 44.306 42.059 0.046 0.000 1.447 181 L HN 0.694 nan 8.230 nan 0.000 0.411 182 S N -0.834 114.891 115.700 0.042 0.000 2.576 182 S HA 0.118 4.588 4.470 0.000 0.000 0.276 182 S C 0.699 175.359 174.600 0.100 0.000 1.339 182 S CA -0.567 57.663 58.200 0.049 0.000 1.039 182 S CB 1.246 64.475 63.200 0.049 0.000 0.902 182 S HN 0.738 nan 8.310 nan 0.000 0.516 183 K N 1.098 121.551 120.400 0.089 0.000 2.360 183 K HA -0.162 4.158 4.320 0.000 0.000 0.201 183 K C 1.940 178.641 176.600 0.167 0.000 1.046 183 K CA 1.146 57.526 56.287 0.154 0.000 0.940 183 K CB -0.657 31.907 32.500 0.106 0.000 0.748 183 K HN 0.784 nan 8.250 nan 0.000 0.465 184 A N 1.512 124.398 122.820 0.111 0.000 1.840 184 A HA -0.161 4.159 4.320 0.000 0.000 0.214 184 A C 1.683 179.325 177.584 0.097 0.000 1.198 184 A CA 1.767 53.853 52.037 0.082 0.000 0.608 184 A CB -0.546 18.486 19.000 0.053 0.000 0.839 184 A HN 0.305 nan 8.150 nan 0.000 0.443 185 D N -1.505 118.974 120.400 0.132 0.000 2.123 185 D HA -0.170 4.470 4.640 0.000 0.000 0.196 185 D C 1.675 178.151 176.300 0.294 0.000 0.992 185 D CA 1.592 55.704 54.000 0.187 0.000 0.833 185 D CB -0.525 40.395 40.800 0.200 0.000 0.954 185 D HN 0.546 nan 8.370 nan 0.000 0.455 186 Y N 1.771 122.180 120.300 0.182 0.000 2.315 186 Y HA -0.174 4.376 4.550 0.000 0.000 0.288 186 Y C 1.792 177.843 175.900 0.251 0.000 1.154 186 Y CA 1.431 59.685 58.100 0.258 0.000 1.229 186 Y CB 0.014 38.558 38.460 0.139 0.000 0.980 186 Y HN 0.034 nan 8.280 nan 0.000 0.540 187 E N -0.364 119.841 120.200 0.008 0.000 2.250 187 E HA -0.069 4.281 4.350 0.000 0.000 0.192 187 E C 1.364 177.883 176.600 -0.135 0.000 0.986 187 E CA 0.376 56.705 56.400 -0.117 0.000 0.849 187 E CB 0.013 29.696 29.700 -0.029 0.000 0.797 187 E HN 0.428 nan 8.360 nan 0.000 0.482 188 K N 0.687 121.003 120.400 -0.139 0.000 2.591 188 K HA 0.044 4.364 4.320 0.000 0.000 0.197 188 K C -0.144 176.057 176.600 -0.665 0.000 1.026 188 K CA 0.395 56.482 56.287 -0.333 0.000 1.127 188 K CB 0.122 32.415 32.500 -0.345 0.000 0.871 188 K HN 0.093 nan 8.250 nan 0.000 0.507 189 H N -1.489 117.502 119.070 -0.131 0.000 3.012 189 H HA 0.148 4.704 4.556 0.000 0.000 0.367 189 H C 0.095 175.202 175.328 -0.367 0.000 1.211 189 H CA -0.650 55.254 56.048 -0.241 0.000 1.139 189 H CB 2.153 31.749 29.762 -0.277 0.000 1.838 189 H HN -0.234 nan 8.280 nan 0.000 0.550 190 K N 0.576 120.820 120.400 -0.259 0.000 2.273 190 K HA 0.216 4.536 4.320 0.000 0.000 0.206 190 K C 0.058 176.405 176.600 -0.422 0.000 1.072 190 K CA 0.514 56.635 56.287 -0.276 0.000 0.953 190 K CB 0.660 33.062 32.500 -0.163 0.000 1.043 190 K HN 0.260 nan 8.250 nan 0.000 0.477 191 V N 1.682 121.320 119.914 -0.461 0.000 2.532 191 V HA 0.330 4.450 4.120 0.000 0.000 0.295 191 V C -1.142 174.537 176.094 -0.691 0.000 1.041 191 V CA -0.686 61.343 62.300 -0.452 0.000 0.926 191 V CB 1.199 32.882 31.823 -0.234 0.000 0.992 191 V HN 0.097 nan 8.190 nan 0.000 0.457 192 Y N 2.140 122.210 120.300 -0.384 0.000 2.327 192 Y HA 0.717 5.267 4.550 0.000 0.000 0.325 192 Y C 0.250 176.109 175.900 -0.069 0.000 0.999 192 Y CA -0.501 57.431 58.100 -0.281 0.000 1.195 192 Y CB 1.853 39.949 38.460 -0.607 0.000 1.132 192 Y HN 0.761 nan 8.280 nan 0.000 0.455 193 A N 1.698 124.632 122.820 0.190 0.000 2.337 193 A HA 0.766 5.086 4.320 0.000 0.000 0.331 193 A C -1.107 176.515 177.584 0.064 0.000 1.137 193 A CA -0.700 51.406 52.037 0.113 0.000 0.807 193 A CB 1.161 20.180 19.000 0.031 0.000 1.250 193 A HN 0.842 nan 8.150 nan 0.000 0.468 194 c N 1.828 120.365 118.600 -0.104 0.000 2.383 194 c HA 0.657 5.227 4.570 0.000 0.000 0.330 194 c C -0.405 173.508 174.090 -0.295 0.000 1.168 194 c CA -0.390 55.688 56.329 -0.419 0.000 1.374 194 c CB -0.309 41.810 42.510 -0.653 0.000 2.014 194 c HN 0.948 nan 8.230 nan 0.000 0.439 195 E N 4.237 124.273 120.200 -0.273 0.000 2.109 195 E HA 0.577 4.927 4.350 0.000 0.000 0.278 195 E C -1.122 175.361 176.600 -0.196 0.000 0.954 195 E CA -0.326 55.966 56.400 -0.180 0.000 0.779 195 E CB 1.216 30.847 29.700 -0.115 0.000 1.093 195 E HN 0.638 nan 8.360 nan 0.000 0.401 196 V N 4.844 124.654 119.914 -0.174 0.000 2.313 196 V HA 0.250 4.370 4.120 0.000 0.000 0.278 196 V C -0.224 175.797 176.094 -0.122 0.000 1.017 196 V CA -0.638 61.557 62.300 -0.175 0.000 0.823 196 V CB 1.502 33.197 31.823 -0.213 0.000 1.010 196 V HN 0.712 nan 8.190 nan 0.000 0.443 197 T N 4.622 119.118 114.554 -0.096 0.000 2.749 197 T HA 0.537 4.887 4.350 0.000 0.000 0.287 197 T C -0.717 173.976 174.700 -0.012 0.000 0.970 197 T CA -0.193 61.874 62.100 -0.056 0.000 0.980 197 T CB 0.597 69.435 68.868 -0.049 0.000 0.924 197 T HN 0.787 nan 8.240 nan 0.000 0.456 198 H N 1.648 120.637 119.070 -0.135 0.000 2.851 198 H HA 0.311 4.867 4.556 0.000 0.000 0.372 198 H C 0.593 175.867 175.328 -0.089 0.000 1.158 198 H CA -0.960 55.006 56.048 -0.137 0.000 1.159 198 H CB 1.615 31.251 29.762 -0.209 0.000 1.757 198 H HN 0.563 nan 8.280 nan 0.000 0.546 199 Q N 2.064 121.482 119.800 -0.636 0.000 2.491 199 Q HA 0.151 4.491 4.340 0.000 0.000 0.214 199 Q C 0.473 176.191 176.000 -0.469 0.000 0.970 199 Q CA 0.819 56.352 55.803 -0.450 0.000 0.960 199 Q CB 0.205 28.745 28.738 -0.331 0.000 0.996 199 Q HN 0.650 nan 8.270 nan 0.000 0.524 200 G N 0.375 108.821 108.800 -0.589 0.000 3.519 200 G HA2 0.333 4.293 3.960 0.000 0.000 0.269 200 G HA3 0.333 4.293 3.960 0.000 0.000 0.269 200 G C -0.237 174.639 174.900 -0.039 0.000 1.028 200 G CA -0.330 44.657 45.100 -0.189 0.000 0.809 200 G HN 0.187 nan 8.290 nan 0.000 0.521 201 L N -0.438 120.746 121.223 -0.065 0.000 2.354 201 L HA 0.485 4.825 4.340 0.000 0.000 0.269 201 L C 1.479 178.323 176.870 -0.044 0.000 1.005 201 L CA -1.037 53.785 54.840 -0.029 0.000 0.819 201 L CB 2.509 44.557 42.059 -0.018 0.000 1.311 201 L HN 0.018 nan 8.230 nan 0.000 0.423 202 R N 0.948 121.429 120.500 -0.032 0.000 2.148 202 R HA -0.040 4.300 4.340 0.000 0.000 0.227 202 R C 0.086 176.366 176.300 -0.033 0.000 1.103 202 R CA 1.077 57.158 56.100 -0.030 0.000 0.983 202 R CB 0.293 30.580 30.300 -0.022 0.000 0.874 202 R HN 0.769 nan 8.270 nan 0.000 0.451 203 S N -2.091 113.588 115.700 -0.035 0.000 2.633 203 S HA 0.249 4.719 4.470 0.000 0.000 0.271 203 S C -3.015 171.560 174.600 -0.041 0.000 1.112 203 S CA -1.503 56.675 58.200 -0.037 0.000 0.828 203 S CB 1.049 64.231 63.200 -0.030 0.000 1.086 203 S HN -0.122 nan 8.310 nan 0.000 0.461 204 P HA 0.127 nan 4.420 nan 0.000 0.255 204 P C -0.722 176.544 177.300 -0.056 0.000 1.151 204 P CA 0.177 63.245 63.100 -0.054 0.000 0.767 204 P CB 0.043 31.713 31.700 -0.050 0.000 0.736 205 V N 4.837 124.708 119.914 -0.070 0.000 2.539 205 V HA 0.431 4.551 4.120 0.000 0.000 0.292 205 V C 0.529 176.572 176.094 -0.085 0.000 1.045 205 V CA 0.139 62.397 62.300 -0.072 0.000 0.945 205 V CB 1.958 33.733 31.823 -0.081 0.000 0.993 205 V HN 0.498 nan 8.190 nan 0.000 0.464 206 T N 4.578 119.093 114.554 -0.065 0.000 2.900 206 T HA 0.547 4.897 4.350 0.000 0.000 0.295 206 T C -0.885 173.796 174.700 -0.032 0.000 1.044 206 T CA -0.874 61.189 62.100 -0.061 0.000 0.995 206 T CB 1.771 70.613 68.868 -0.044 0.000 1.072 206 T HN 0.397 nan 8.240 nan 0.000 0.473 207 K N 1.787 122.175 120.400 -0.020 0.000 2.471 207 K HA 0.754 5.074 4.320 0.000 0.000 0.252 207 K C -0.960 175.708 176.600 0.113 0.000 0.938 207 K CA -0.578 55.731 56.287 0.038 0.000 0.796 207 K CB 2.349 34.867 32.500 0.030 0.000 1.161 207 K HN 0.681 nan 8.250 nan 0.000 0.425 208 S N 1.654 117.451 115.700 0.161 0.000 2.740 208 S HA 0.822 5.292 4.470 0.000 0.000 0.300 208 S C -1.019 173.816 174.600 0.391 0.000 1.147 208 S CA -0.729 57.616 58.200 0.241 0.000 0.871 208 S CB 1.219 64.477 63.200 0.096 0.000 1.173 208 S HN 0.526 nan 8.310 nan 0.000 0.510 209 F N -1.134 118.909 119.950 0.154 0.000 2.877 209 F HA 0.691 5.218 4.527 0.000 0.000 0.319 209 F C -1.117 174.783 175.800 0.166 0.000 1.174 209 F CA -0.969 57.122 58.000 0.151 0.000 0.903 209 F CB 0.522 39.627 39.000 0.175 0.000 1.357 209 F HN 0.438 nan 8.300 nan 0.000 0.472 210 N N -0.118 118.706 118.700 0.206 0.000 3.283 210 N HA 0.740 5.480 4.740 0.000 0.000 0.338 210 N C -1.299 174.309 175.510 0.164 0.000 1.517 210 N CA -0.640 52.438 53.050 0.047 0.000 0.733 210 N CB 1.786 40.294 38.487 0.035 0.000 1.797 210 N HN 0.807 nan 8.380 nan 0.000 0.637 211 R N 0.000 120.530 120.500 0.049 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.130 56.100 0.051 0.000 0.921 211 R CB 0.000 30.383 30.300 0.138 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535