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 3o45_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IFcRASYNGI SYMHWFQQKP GQPPKLLIYA DATA SEQUENCE ASNPESGIPA RFTGSGSGTD FTLNIHPVEE EDAATYYcQQ IIEDPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.316 176.300 0.027 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.807 40.800 0.011 0.000 0.688 2 I N 0.840 121.431 120.570 0.036 0.000 2.441 2 I HA 0.301 4.449 4.170 -0.037 0.000 0.287 2 I C -0.008 176.140 176.117 0.052 0.000 1.049 2 I CA -0.585 60.743 61.300 0.047 0.000 1.381 2 I CB 0.932 38.965 38.000 0.055 0.000 1.409 2 I HN -0.016 nan 8.210 nan 0.000 0.523 3 V N 7.579 127.527 119.914 0.057 0.000 2.384 3 V HA 0.376 4.473 4.120 -0.037 0.000 0.287 3 V C 0.109 176.248 176.094 0.076 0.000 1.020 3 V CA -0.593 61.747 62.300 0.066 0.000 0.850 3 V CB 1.565 33.424 31.823 0.061 0.000 0.987 3 V HN 0.463 nan 8.190 nan 0.000 0.436 4 L N 4.345 125.619 121.223 0.084 0.000 2.307 4 L HA 0.635 4.953 4.340 -0.037 0.000 0.282 4 L C 0.060 176.999 176.870 0.115 0.000 1.051 4 L CA -0.122 54.773 54.840 0.092 0.000 0.804 4 L CB 1.759 43.859 42.059 0.069 0.000 1.197 4 L HN 0.576 nan 8.230 nan 0.000 0.431 5 T N 2.436 117.065 114.554 0.125 0.000 2.840 5 T HA 0.375 4.703 4.350 -0.037 0.000 0.287 5 T C -0.453 174.349 174.700 0.171 0.000 0.991 5 T CA -0.673 61.507 62.100 0.134 0.000 0.964 5 T CB 1.727 70.661 68.868 0.110 0.000 0.954 5 T HN 0.481 nan 8.240 nan 0.000 0.438 6 Q N 1.534 121.443 119.800 0.183 0.000 2.215 6 Q HA 0.791 5.109 4.340 -0.037 0.000 0.256 6 Q C -0.491 175.635 176.000 0.210 0.000 0.972 6 Q CA -1.001 54.941 55.803 0.231 0.000 0.889 6 Q CB 1.801 30.679 28.738 0.234 0.000 1.281 6 Q HN 0.785 nan 8.270 nan 0.000 0.456 7 S N -0.141 115.715 115.700 0.260 0.000 2.562 7 S HA 0.549 4.997 4.470 -0.037 0.000 0.274 7 S C -2.938 171.824 174.600 0.269 0.000 1.160 7 S CA -1.295 57.047 58.200 0.238 0.000 0.933 7 S CB 1.653 64.989 63.200 0.227 0.000 1.100 7 S HN 0.251 nan 8.310 nan 0.000 0.468 8 P HA 0.536 nan 4.420 nan 0.000 0.289 8 P C 0.731 178.096 177.300 0.108 0.000 1.299 8 P CA -0.455 62.723 63.100 0.129 0.000 0.766 8 P CB 0.417 32.176 31.700 0.098 0.000 1.226 9 A N -1.065 121.807 122.820 0.086 0.000 1.975 9 A HA 0.133 4.431 4.320 -0.037 0.000 0.215 9 A C 1.174 178.795 177.584 0.063 0.000 1.170 9 A CA 1.370 53.451 52.037 0.073 0.000 0.656 9 A CB -0.572 18.466 19.000 0.063 0.000 0.821 9 A HN 0.475 nan 8.150 nan 0.000 0.449 10 S N -1.600 114.136 115.700 0.061 0.000 2.569 10 S HA 0.700 5.147 4.470 -0.037 0.000 0.280 10 S C -1.709 172.925 174.600 0.057 0.000 1.111 10 S CA -0.476 57.759 58.200 0.058 0.000 0.887 10 S CB 1.506 64.734 63.200 0.047 0.000 1.095 10 S HN 0.820 nan 8.310 nan 0.000 0.476 11 L N 2.739 123.998 121.223 0.061 0.000 2.641 11 L HA 0.802 5.120 4.340 -0.037 0.000 0.261 11 L C -1.219 175.688 176.870 0.062 0.000 0.926 11 L CA -0.044 54.826 54.840 0.050 0.000 0.917 11 L CB 1.443 43.519 42.059 0.027 0.000 1.361 11 L HN 0.839 nan 8.230 nan 0.000 0.417 12 A N 4.603 127.459 122.820 0.061 0.000 2.304 12 A HA 0.866 5.164 4.320 -0.037 0.000 0.314 12 A C -1.374 176.245 177.584 0.058 0.000 1.187 12 A CA -0.502 51.584 52.037 0.081 0.000 0.810 12 A CB 1.418 20.480 19.000 0.105 0.000 1.183 12 A HN 0.590 nan 8.150 nan 0.000 0.487 13 V N 2.127 122.071 119.914 0.050 0.000 2.656 13 V HA 0.413 4.510 4.120 -0.037 0.000 0.307 13 V C 0.459 176.564 176.094 0.019 0.000 1.051 13 V CA -0.608 61.706 62.300 0.023 0.000 0.893 13 V CB 2.047 33.866 31.823 -0.007 0.000 0.999 13 V HN 0.953 nan 8.190 nan 0.000 0.426 14 S N 3.738 119.445 115.700 0.011 0.000 2.593 14 S HA 0.450 4.898 4.470 -0.037 0.000 0.269 14 S C 0.018 174.602 174.600 -0.028 0.000 1.334 14 S CA -0.484 57.713 58.200 -0.006 0.000 1.015 14 S CB 0.447 63.646 63.200 -0.001 0.000 0.912 14 S HN 0.518 nan 8.310 nan 0.000 0.541 15 L N 1.955 123.149 121.223 -0.047 0.000 2.513 15 L HA 0.283 4.600 4.340 -0.037 0.000 0.272 15 L C 1.489 178.321 176.870 -0.064 0.000 1.187 15 L CA 0.546 55.349 54.840 -0.062 0.000 0.895 15 L CB -0.264 41.752 42.059 -0.071 0.000 1.147 15 L HN 1.082 nan 8.230 nan 0.000 0.483 16 G N 1.658 110.403 108.800 -0.091 0.000 2.176 16 G HA2 -0.198 3.740 3.960 -0.037 0.000 0.253 16 G HA3 -0.198 3.740 3.960 -0.037 0.000 0.253 16 G C 0.324 175.173 174.900 -0.085 0.000 0.979 16 G CA -0.300 44.727 45.100 -0.122 0.000 0.641 16 G HN 0.520 nan 8.290 nan 0.000 0.530 17 Q N -0.589 119.196 119.800 -0.024 0.000 2.199 17 Q HA 0.586 4.904 4.340 -0.037 0.000 0.205 17 Q C 0.526 176.609 176.000 0.138 0.000 1.001 17 Q CA -0.727 55.116 55.803 0.066 0.000 1.019 17 Q CB 0.787 29.540 28.738 0.025 0.000 1.132 17 Q HN 0.485 nan 8.270 nan 0.000 0.530 18 R N -0.317 120.254 120.500 0.118 0.000 2.407 18 R HA 0.631 4.949 4.340 -0.037 0.000 0.303 18 R C -1.353 174.910 176.300 -0.062 0.000 0.981 18 R CA -0.207 55.919 56.100 0.044 0.000 0.905 18 R CB 0.932 31.159 30.300 -0.122 0.000 1.099 18 R HN 0.596 nan 8.270 nan 0.000 0.459 19 A N 3.219 125.967 122.820 -0.119 0.000 2.291 19 A HA 0.449 4.746 4.320 -0.037 0.000 0.311 19 A C -0.988 176.442 177.584 -0.257 0.000 1.224 19 A CA -0.559 51.375 52.037 -0.173 0.000 0.821 19 A CB 1.593 20.477 19.000 -0.192 0.000 1.172 19 A HN 0.705 nan 8.150 nan 0.000 0.494 20 T N 3.461 117.848 114.554 -0.278 0.000 2.786 20 T HA 0.589 4.916 4.350 -0.037 0.000 0.283 20 T C -0.411 173.968 174.700 -0.535 0.000 0.992 20 T CA 0.025 61.868 62.100 -0.427 0.000 0.954 20 T CB 0.448 69.060 68.868 -0.427 0.000 0.934 20 T HN 0.474 nan 8.240 nan 0.000 0.440 21 I N 3.402 123.611 120.570 -0.603 0.000 2.465 21 I HA 0.503 4.650 4.170 -0.037 0.000 0.291 21 I C -0.869 175.015 176.117 -0.389 0.000 1.014 21 I CA -0.921 60.117 61.300 -0.437 0.000 1.093 21 I CB 1.568 39.399 38.000 -0.281 0.000 1.267 21 I HN 0.468 nan 8.210 nan 0.000 0.431 22 F N 4.381 124.420 119.950 0.149 0.000 2.403 22 F HA 0.563 5.067 4.527 -0.038 0.000 0.326 22 F C 0.250 176.285 175.800 0.392 0.000 1.081 22 F CA -0.766 57.381 58.000 0.245 0.000 1.041 22 F CB 1.469 40.557 39.000 0.146 0.000 1.234 22 F HN 0.347 nan 8.300 nan 0.000 0.503 23 c N 3.543 122.519 118.600 0.626 0.000 2.599 23 c HA 0.573 5.120 4.570 -0.037 0.000 0.354 23 c C -0.751 173.556 174.090 0.362 0.000 1.092 23 c CA -0.708 55.878 56.329 0.430 0.000 1.280 23 c CB 0.395 43.057 42.510 0.252 0.000 1.829 23 c HN 0.948 nan 8.230 nan 0.000 0.454 24 R N 4.496 125.147 120.500 0.250 0.000 2.387 24 R HA 0.765 5.083 4.340 -0.037 0.000 0.314 24 R C -0.279 176.120 176.300 0.165 0.000 0.958 24 R CA -0.100 56.117 56.100 0.194 0.000 0.846 24 R CB 1.501 31.875 30.300 0.122 0.000 1.147 24 R HN 0.874 nan 8.270 nan 0.000 0.447 25 A N 2.067 124.996 122.820 0.181 0.000 2.295 25 A HA 0.264 4.562 4.320 -0.037 0.000 0.318 25 A C 0.865 178.511 177.584 0.102 0.000 1.134 25 A CA -0.360 51.762 52.037 0.141 0.000 0.827 25 A CB 1.157 20.261 19.000 0.174 0.000 1.136 25 A HN 0.943 nan 8.150 nan 0.000 0.493 26 S N -0.237 115.512 115.700 0.082 0.000 2.555 26 S HA 0.085 4.533 4.470 -0.037 0.000 0.230 26 S C -0.076 174.560 174.600 0.060 0.000 0.978 26 S CA 0.986 59.224 58.200 0.063 0.000 0.934 26 S CB -0.380 62.852 63.200 0.054 0.000 0.766 26 S HN 1.130 nan 8.310 nan 0.000 0.533 27 Y N 1.018 121.462 120.300 0.241 0.000 2.474 27 Y HA 0.386 4.936 4.550 0.001 0.000 0.326 27 Y C -0.347 175.648 175.900 0.158 0.000 1.160 27 Y CA -1.179 57.031 58.100 0.182 0.000 1.056 27 Y CB 0.536 39.099 38.460 0.170 0.000 1.330 27 Y HN 0.087 nan 8.280 nan 0.000 0.447 28 N N 3.615 121.899 118.700 -0.694 0.000 2.727 28 N HA -0.161 4.556 4.740 -0.037 0.000 0.249 28 N C 0.738 176.113 175.510 -0.225 0.000 1.048 28 N CA 2.443 55.141 53.050 -0.587 0.000 0.714 28 N CB -1.165 36.844 38.487 -0.797 0.000 0.959 28 N HN 1.901 nan 8.380 nan 0.000 0.544 29 G N -1.434 107.292 108.800 -0.123 0.000 2.168 29 G HA2 -0.292 3.645 3.960 -0.037 0.000 0.263 29 G HA3 -0.292 3.645 3.960 -0.037 0.000 0.263 29 G C 0.160 175.018 174.900 -0.071 0.000 0.977 29 G CA 0.559 45.616 45.100 -0.070 0.000 0.659 29 G HN 0.578 nan 8.290 nan 0.000 0.533 30 I N 1.181 121.701 120.570 -0.084 0.000 2.433 30 I HA 0.408 4.556 4.170 -0.037 0.000 0.292 30 I C 0.065 176.015 176.117 -0.278 0.000 1.001 30 I CA -0.703 60.476 61.300 -0.202 0.000 1.119 30 I CB 2.085 39.916 38.000 -0.281 0.000 1.289 30 I HN 0.028 nan 8.210 nan 0.000 0.438 31 S N 4.879 120.399 115.700 -0.301 0.000 2.499 31 S HA 0.367 4.814 4.470 -0.037 0.000 0.279 31 S C -0.410 173.854 174.600 -0.558 0.000 1.219 31 S CA -0.325 57.732 58.200 -0.239 0.000 1.062 31 S CB 0.505 63.673 63.200 -0.052 0.000 0.978 31 S HN 0.382 nan 8.310 nan 0.000 0.489 32 Y N 1.744 121.935 120.300 -0.181 0.000 2.833 32 Y HA 0.388 4.927 4.550 -0.019 0.000 0.339 32 Y C 0.071 175.683 175.900 -0.480 0.000 1.032 32 Y CA -0.624 57.321 58.100 -0.259 0.000 1.450 32 Y CB -0.054 38.350 38.460 -0.094 0.000 1.296 32 Y HN 0.527 nan 8.280 nan 0.000 0.535 33 M N 0.652 119.841 119.600 -0.685 0.000 2.472 33 M HA 0.507 4.965 4.480 -0.037 0.000 0.331 33 M C -1.410 174.275 176.300 -1.026 0.000 1.170 33 M CA -0.235 54.577 55.300 -0.813 0.000 1.009 33 M CB 1.091 32.989 32.600 -1.170 0.000 1.672 33 M HN 0.097 nan 8.290 nan 0.000 0.453 34 H N 1.868 120.682 119.070 -0.427 0.000 2.930 34 H HA 0.346 4.878 4.556 -0.040 0.000 0.371 34 H C -1.888 173.166 175.328 -0.456 0.000 1.169 34 H CA -0.417 55.413 56.048 -0.363 0.000 1.157 34 H CB 1.079 30.674 29.762 -0.279 0.000 1.789 34 H HN 0.820 nan 8.280 nan 0.000 0.547 35 W N 1.855 123.068 121.300 -0.144 0.000 2.478 35 W HA 0.466 5.106 4.660 -0.033 0.000 0.318 35 W C -0.717 175.662 176.519 -0.233 0.000 1.062 35 W CA -0.462 56.855 57.345 -0.047 0.000 1.210 35 W CB 0.944 30.409 29.460 0.009 0.000 1.325 35 W HN 0.309 nan 8.180 nan 0.000 0.496 36 F N 1.567 121.808 119.950 0.485 0.000 2.546 36 F HA 0.366 4.869 4.527 -0.040 0.000 0.320 36 F C 0.082 176.060 175.800 0.297 0.000 1.076 36 F CA -1.195 57.005 58.000 0.333 0.000 0.928 36 F CB 2.000 41.186 39.000 0.309 0.000 1.189 36 F HN 0.151 nan 8.300 nan 0.000 0.465 37 Q N 2.840 122.804 119.800 0.273 0.000 2.331 37 Q HA 0.335 4.653 4.340 -0.037 0.000 0.267 37 Q C -1.479 174.501 176.000 -0.034 0.000 1.006 37 Q CA -0.701 55.045 55.803 -0.094 0.000 0.818 37 Q CB 1.861 30.478 28.738 -0.201 0.000 1.276 37 Q HN 0.773 nan 8.270 nan 0.000 0.450 38 Q N 4.067 123.820 119.800 -0.078 0.000 2.357 38 Q HA 0.340 4.658 4.340 -0.037 0.000 0.266 38 Q C -1.308 174.663 176.000 -0.049 0.000 1.021 38 Q CA -0.475 55.331 55.803 0.005 0.000 0.784 38 Q CB 1.243 30.062 28.738 0.135 0.000 1.243 38 Q HN 0.498 nan 8.270 nan 0.000 0.465 39 K N 3.841 124.217 120.400 -0.040 0.000 2.098 39 K HA 0.428 4.725 4.320 -0.037 0.000 0.261 39 K C -2.464 174.134 176.600 -0.002 0.000 0.987 39 K CA -1.950 54.322 56.287 -0.026 0.000 0.916 39 K CB 0.748 33.235 32.500 -0.020 0.000 1.039 39 K HN 0.412 nan 8.250 nan 0.000 0.455 40 P HA -0.068 nan 4.420 nan 0.000 0.261 40 P C 0.487 177.793 177.300 0.009 0.000 1.183 40 P CA 0.967 64.078 63.100 0.019 0.000 0.761 40 P CB 0.341 32.059 31.700 0.030 0.000 0.785 41 G N 1.890 110.693 108.800 0.006 0.000 2.179 41 G HA2 -0.241 3.696 3.960 -0.037 0.000 0.260 41 G HA3 -0.241 3.696 3.960 -0.037 0.000 0.260 41 G C 0.025 174.919 174.900 -0.010 0.000 0.977 41 G CA -0.173 44.927 45.100 -0.001 0.000 0.641 41 G HN 0.574 nan 8.290 nan 0.000 0.533 42 Q N -0.145 119.647 119.800 -0.012 0.000 2.416 42 Q HA 0.593 4.910 4.340 -0.037 0.000 0.279 42 Q C -2.625 173.357 176.000 -0.029 0.000 1.101 42 Q CA -2.080 53.713 55.803 -0.017 0.000 0.830 42 Q CB 2.047 30.779 28.738 -0.011 0.000 1.402 42 Q HN 0.181 nan 8.270 nan 0.000 0.445 43 P HA 0.221 nan 4.420 nan 0.000 0.276 43 P C -2.570 174.707 177.300 -0.038 0.000 1.252 43 P CA -1.458 61.609 63.100 -0.055 0.000 0.802 43 P CB -0.275 31.398 31.700 -0.044 0.000 1.035 44 P HA 0.107 nan 4.420 nan 0.000 0.267 44 P C -0.445 176.945 177.300 0.150 0.000 1.205 44 P CA 0.282 63.383 63.100 0.002 0.000 0.765 44 P CB 0.293 31.856 31.700 -0.229 0.000 0.828 45 K N 3.601 124.131 120.400 0.218 0.000 2.206 45 K HA 0.339 4.637 4.320 -0.037 0.000 0.264 45 K C -0.695 176.067 176.600 0.271 0.000 0.967 45 K CA -1.003 55.404 56.287 0.201 0.000 0.844 45 K CB 0.695 33.234 32.500 0.065 0.000 1.099 45 K HN 0.245 nan 8.250 nan 0.000 0.441 46 L N 5.980 127.319 121.223 0.194 0.000 2.418 46 L HA 0.093 4.410 4.340 -0.037 0.000 0.274 46 L C 0.252 177.064 176.870 -0.098 0.000 1.135 46 L CA 0.593 55.366 54.840 -0.112 0.000 0.870 46 L CB 0.371 42.369 42.059 -0.102 0.000 1.154 46 L HN 0.860 nan 8.230 nan 0.000 0.462 47 L N 5.234 126.376 121.223 -0.135 0.000 2.262 47 L HA 0.304 4.621 4.340 -0.037 0.000 0.197 47 L C 0.188 177.043 176.870 -0.025 0.000 1.073 47 L CA 0.361 55.134 54.840 -0.112 0.000 0.800 47 L CB 0.142 42.118 42.059 -0.138 0.000 0.987 47 L HN 0.468 nan 8.230 nan 0.000 0.470 48 I N -0.491 120.095 120.570 0.027 0.000 2.534 48 I HA 0.198 4.346 4.170 -0.037 0.000 0.288 48 I C -1.288 174.890 176.117 0.101 0.000 1.077 48 I CA -0.851 60.483 61.300 0.057 0.000 1.051 48 I CB 2.071 40.146 38.000 0.125 0.000 1.234 48 I HN -0.037 nan 8.210 nan 0.000 0.425 49 Y N 4.219 124.556 120.300 0.063 0.000 2.420 49 Y HA 0.762 5.288 4.550 -0.039 0.000 0.334 49 Y C 0.716 176.610 175.900 -0.010 0.000 1.094 49 Y CA -0.929 57.282 58.100 0.185 0.000 1.126 49 Y CB 1.505 40.056 38.460 0.151 0.000 1.217 49 Y HN 0.768 nan 8.280 nan 0.000 0.462 50 A N 1.782 124.525 122.820 -0.128 0.000 2.872 50 A HA 0.004 4.302 4.320 -0.037 0.000 0.273 50 A C 1.546 178.976 177.584 -0.256 0.000 1.442 50 A CA 1.824 53.695 52.037 -0.276 0.000 0.801 50 A CB -2.236 16.693 19.000 -0.119 0.000 1.031 50 A HN 2.802 nan 8.150 nan 0.000 0.582 51 A N -3.417 119.257 122.820 -0.243 0.000 3.250 51 A HA -0.152 4.145 4.320 -0.037 0.000 0.237 51 A C 2.187 179.810 177.584 0.065 0.000 0.676 51 A CA 2.632 54.640 52.037 -0.047 0.000 1.294 51 A CB -2.269 16.769 19.000 0.063 0.000 1.250 51 A HN 2.537 nan 8.150 nan 0.000 0.686 52 S N -1.140 114.525 115.700 -0.058 0.000 2.787 52 S HA 0.285 4.733 4.470 -0.037 0.000 0.255 52 S C -0.073 174.429 174.600 -0.164 0.000 1.051 52 S CA 0.306 58.471 58.200 -0.059 0.000 1.124 52 S CB -0.070 63.112 63.200 -0.031 0.000 1.104 52 S HN 0.612 nan 8.310 nan 0.000 0.623 53 N N 3.929 122.416 118.700 -0.355 0.000 2.439 53 N HA 0.372 5.089 4.740 -0.037 0.000 0.249 53 N C -3.165 172.027 175.510 -0.529 0.000 1.003 53 N CA -1.121 51.588 53.050 -0.568 0.000 0.942 53 N CB 1.322 39.150 38.487 -1.098 0.000 1.115 53 N HN 0.230 nan 8.380 nan 0.000 0.505 54 P HA 0.050 nan 4.420 nan 0.000 0.271 54 P C 0.039 177.379 177.300 0.066 0.000 1.220 54 P CA -0.127 62.943 63.100 -0.050 0.000 0.768 54 P CB 0.631 32.335 31.700 0.006 0.000 0.848 55 E N 3.022 123.310 120.200 0.147 0.000 2.413 55 E HA 0.104 4.431 4.350 -0.037 0.000 0.263 55 E C -0.307 176.368 176.600 0.125 0.000 1.015 55 E CA -0.046 56.484 56.400 0.218 0.000 0.916 55 E CB 0.155 29.933 29.700 0.130 0.000 0.947 55 E HN 0.413 nan 8.360 nan 0.000 0.440 56 S N 3.064 118.833 115.700 0.116 0.000 2.544 56 S HA 0.363 4.810 4.470 -0.037 0.000 0.290 56 S C 1.214 175.843 174.600 0.049 0.000 1.276 56 S CA -0.060 58.183 58.200 0.071 0.000 1.075 56 S CB 0.617 63.849 63.200 0.053 0.000 0.849 56 S HN 1.208 nan 8.310 nan 0.000 0.494 57 G N 2.367 111.194 108.800 0.045 0.000 2.258 57 G HA2 -0.222 3.715 3.960 -0.037 0.000 0.233 57 G HA3 -0.222 3.715 3.960 -0.037 0.000 0.233 57 G C 0.111 175.039 174.900 0.046 0.000 1.006 57 G CA -0.106 45.017 45.100 0.038 0.000 0.620 57 G HN 0.708 nan 8.290 nan 0.000 0.511 58 I N 3.138 123.738 120.570 0.049 0.000 2.618 58 I HA 0.217 4.365 4.170 -0.037 0.000 0.284 58 I C -1.275 174.918 176.117 0.126 0.000 1.146 58 I CA -2.059 59.276 61.300 0.058 0.000 1.425 58 I CB -0.053 37.961 38.000 0.022 0.000 1.383 58 I HN -0.023 nan 8.210 nan 0.000 0.562 59 P HA -0.002 nan 4.420 nan 0.000 0.267 59 P C 0.486 177.906 177.300 0.200 0.000 1.195 59 P CA -0.000 63.227 63.100 0.212 0.000 0.773 59 P CB 0.610 32.494 31.700 0.308 0.000 0.837 60 A N 3.650 126.521 122.820 0.084 0.000 2.015 60 A HA -0.180 4.118 4.320 -0.037 0.000 0.219 60 A C 1.894 179.477 177.584 -0.001 0.000 1.163 60 A CA 1.205 53.268 52.037 0.043 0.000 0.646 60 A CB -0.769 18.237 19.000 0.010 0.000 0.806 60 A HN 0.685 nan 8.150 nan 0.000 0.448 61 R N -1.656 118.793 120.500 -0.086 0.000 2.285 61 R HA 0.014 4.332 4.340 -0.037 0.000 0.213 61 R C -0.652 175.439 176.300 -0.349 0.000 1.068 61 R CA 0.390 56.341 56.100 -0.248 0.000 1.004 61 R CB -0.511 29.557 30.300 -0.385 0.000 0.873 61 R HN 0.339 nan 8.270 nan 0.000 0.467 62 F N 2.241 122.160 119.950 -0.052 0.000 2.411 62 F HA 0.284 4.789 4.527 -0.037 0.000 0.355 62 F C 0.541 176.288 175.800 -0.089 0.000 1.117 62 F CA -0.256 57.695 58.000 -0.080 0.000 1.139 62 F CB 1.677 40.649 39.000 -0.046 0.000 1.120 62 F HN -0.007 nan 8.300 nan 0.000 0.493 63 T N 0.087 114.654 114.554 0.022 0.000 2.903 63 T HA 0.874 5.201 4.350 -0.037 0.000 0.299 63 T C -0.461 174.186 174.700 -0.088 0.000 1.093 63 T CA -1.027 61.056 62.100 -0.028 0.000 1.002 63 T CB 1.864 70.704 68.868 -0.047 0.000 1.127 63 T HN 0.792 nan 8.240 nan 0.000 0.488 64 G N 0.497 109.268 108.800 -0.049 0.000 2.591 64 G HA2 0.677 4.615 3.960 -0.037 0.000 0.306 64 G HA3 0.677 4.615 3.960 -0.037 0.000 0.306 64 G C -0.753 174.178 174.900 0.052 0.000 1.334 64 G CA -0.612 44.480 45.100 -0.014 0.000 0.981 64 G HN 1.276 nan 8.290 nan 0.000 0.491 65 S N -0.270 115.501 115.700 0.117 0.000 2.720 65 S HA 0.984 5.432 4.470 -0.037 0.000 0.287 65 S C 0.086 174.821 174.600 0.225 0.000 1.168 65 S CA -0.153 58.120 58.200 0.122 0.000 0.832 65 S CB 1.757 64.987 63.200 0.050 0.000 1.166 65 S HN 2.595 nan 8.310 nan 0.000 0.493 66 G N -0.231 108.633 108.800 0.107 0.000 2.423 66 G HA2 0.457 4.394 3.960 -0.037 0.000 0.684 66 G HA3 0.457 4.394 3.960 -0.037 0.000 0.684 66 G C -0.626 174.167 174.900 -0.177 0.000 1.309 66 G CA 0.045 45.104 45.100 -0.068 0.000 0.950 66 G HN 2.414 nan 8.290 nan 0.000 0.587 67 S N -1.235 114.099 115.700 -0.610 0.000 2.580 67 S HA 0.865 5.313 4.470 -0.037 0.000 0.281 67 S C 1.017 175.345 174.600 -0.453 0.000 1.129 67 S CA 0.756 58.745 58.200 -0.351 0.000 0.862 67 S CB 1.236 64.374 63.200 -0.103 0.000 1.090 67 S HN 3.189 nan 8.310 nan 0.000 0.451 68 G N 2.154 110.895 108.800 -0.099 0.000 2.950 68 G HA2 -0.317 3.621 3.960 -0.037 0.000 0.299 68 G HA3 -0.317 3.621 3.960 -0.037 0.000 0.299 68 G C 0.836 175.770 174.900 0.057 0.000 1.310 68 G CA 1.271 46.370 45.100 -0.001 0.000 0.994 68 G HN 2.347 nan 8.290 nan 0.000 0.575 69 T N -1.777 112.729 114.554 -0.080 0.000 3.084 69 T HA 0.500 4.828 4.350 -0.037 0.000 0.270 69 T C 0.015 174.676 174.700 -0.064 0.000 1.008 69 T CA 1.142 63.276 62.100 0.056 0.000 0.900 69 T CB 0.735 69.635 68.868 0.054 0.000 1.084 69 T HN 0.676 nan 8.240 nan 0.000 0.538 70 D N 0.217 120.320 120.400 -0.496 0.000 2.502 70 D HA 0.601 5.219 4.640 -0.037 0.000 0.249 70 D C -1.383 174.451 176.300 -0.777 0.000 1.092 70 D CA -0.604 53.168 54.000 -0.380 0.000 0.839 70 D CB 0.983 41.644 40.800 -0.232 0.000 1.264 70 D HN 0.191 nan 8.370 nan 0.000 0.511 71 F N 1.139 121.217 119.950 0.212 0.000 2.619 71 F HA 0.529 5.033 4.527 -0.039 0.000 0.308 71 F C -0.267 175.801 175.800 0.446 0.000 1.097 71 F CA -0.763 57.414 58.000 0.294 0.000 0.953 71 F CB 2.784 41.938 39.000 0.257 0.000 1.287 71 F HN 0.034 nan 8.300 nan 0.000 0.446 72 T N 3.113 117.989 114.554 0.536 0.000 2.991 72 T HA 0.487 4.815 4.350 -0.037 0.000 0.303 72 T C -1.660 172.943 174.700 -0.161 0.000 1.015 72 T CA -0.450 61.765 62.100 0.191 0.000 1.007 72 T CB 1.702 70.616 68.868 0.076 0.000 1.034 72 T HN 0.447 nan 8.240 nan 0.000 0.446 73 L N 3.851 124.654 121.223 -0.699 0.000 2.289 73 L HA 0.612 4.930 4.340 -0.037 0.000 0.285 73 L C -0.597 175.916 176.870 -0.595 0.000 1.049 73 L CA -0.206 54.030 54.840 -1.007 0.000 0.804 73 L CB 0.755 41.714 42.059 -1.835 0.000 1.195 73 L HN 0.508 nan 8.230 nan 0.000 0.428 74 N N 6.204 124.662 118.700 -0.404 0.000 2.354 74 N HA 0.477 5.194 4.740 -0.037 0.000 0.287 74 N C -1.280 174.073 175.510 -0.263 0.000 1.016 74 N CA -0.266 52.604 53.050 -0.301 0.000 0.871 74 N CB 2.115 40.472 38.487 -0.215 0.000 1.299 74 N HN 0.542 nan 8.380 nan 0.000 0.482 75 I N 2.231 122.624 120.570 -0.295 0.000 2.382 75 I HA 0.280 4.428 4.170 -0.037 0.000 0.285 75 I C -0.688 175.293 176.117 -0.226 0.000 1.007 75 I CA -0.543 60.525 61.300 -0.388 0.000 1.142 75 I CB 0.998 38.731 38.000 -0.445 0.000 1.289 75 I HN 0.493 nan 8.210 nan 0.000 0.453 76 H N 7.014 125.879 119.070 -0.342 0.000 3.137 76 H HA 0.418 4.952 4.556 -0.037 0.000 0.336 76 H C -3.007 172.196 175.328 -0.208 0.000 1.055 76 H CA -1.100 54.807 56.048 -0.235 0.000 1.349 76 H CB 2.371 32.026 29.762 -0.177 0.000 1.939 76 H HN 0.248 nan 8.280 nan 0.000 0.487 77 P HA 0.150 nan 4.420 nan 0.000 0.279 77 P C -0.548 176.545 177.300 -0.345 0.000 1.239 77 P CA -0.575 62.122 63.100 -0.672 0.000 0.789 77 P CB 1.186 32.555 31.700 -0.552 0.000 0.933 78 V N 3.171 122.947 119.914 -0.231 0.000 2.637 78 V HA 0.065 4.162 4.120 -0.037 0.000 0.296 78 V C 0.750 176.763 176.094 -0.135 0.000 1.046 78 V CA 0.470 62.664 62.300 -0.175 0.000 1.066 78 V CB -0.022 31.737 31.823 -0.107 0.000 0.968 78 V HN 0.560 nan 8.190 nan 0.000 0.483 79 E N 2.816 122.953 120.200 -0.105 0.000 2.299 79 E HA 0.309 4.637 4.350 -0.037 0.000 0.260 79 E C 0.525 177.109 176.600 -0.026 0.000 0.944 79 E CA -0.711 55.650 56.400 -0.066 0.000 0.815 79 E CB 1.359 31.024 29.700 -0.058 0.000 1.252 79 E HN 0.717 nan 8.360 nan 0.000 0.418 80 E N 1.240 121.421 120.200 -0.031 0.000 2.160 80 E HA -0.266 4.062 4.350 -0.037 0.000 0.195 80 E C 1.173 177.773 176.600 0.000 0.000 0.991 80 E CA 1.501 57.883 56.400 -0.029 0.000 0.810 80 E CB -0.290 29.381 29.700 -0.049 0.000 0.742 80 E HN 0.664 nan 8.360 nan 0.000 0.466 81 E N 1.076 121.290 120.200 0.023 0.000 2.502 81 E HA -0.069 4.259 4.350 -0.037 0.000 0.194 81 E C 0.580 177.250 176.600 0.116 0.000 1.062 81 E CA 0.490 56.922 56.400 0.053 0.000 0.867 81 E CB 0.041 29.774 29.700 0.056 0.000 0.888 81 E HN 0.043 nan 8.360 nan 0.000 0.510 82 D N 1.547 122.032 120.400 0.141 0.000 2.349 82 D HA 0.070 4.688 4.640 -0.037 0.000 0.215 82 D C 0.261 176.721 176.300 0.266 0.000 1.016 82 D CA 0.369 54.531 54.000 0.270 0.000 0.870 82 D CB 0.245 41.167 40.800 0.203 0.000 0.917 82 D HN 0.295 nan 8.370 nan 0.000 0.524 83 A N 0.854 123.759 122.820 0.141 0.000 2.535 83 A HA 0.486 4.784 4.320 -0.037 0.000 0.290 83 A C 0.416 178.054 177.584 0.090 0.000 1.270 83 A CA 0.360 52.467 52.037 0.117 0.000 0.937 83 A CB -0.428 18.598 19.000 0.044 0.000 1.096 83 A HN 0.181 nan 8.150 nan 0.000 0.534 84 A N 2.164 125.049 122.820 0.109 0.000 2.467 84 A HA 0.794 5.092 4.320 -0.037 0.000 0.301 84 A C -0.242 177.294 177.584 -0.080 0.000 1.126 84 A CA -0.477 51.526 52.037 -0.056 0.000 0.632 84 A CB 0.398 19.256 19.000 -0.237 0.000 1.331 84 A HN 0.643 nan 8.150 nan 0.000 0.482 85 T N 1.031 115.485 114.554 -0.167 0.000 2.795 85 T HA 0.612 4.940 4.350 -0.037 0.000 0.282 85 T C -1.450 173.079 174.700 -0.284 0.000 0.980 85 T CA 0.365 62.389 62.100 -0.127 0.000 1.012 85 T CB 0.221 69.047 68.868 -0.069 0.000 0.936 85 T HN 0.332 nan 8.240 nan 0.000 0.457 86 Y N 1.892 122.150 120.300 -0.071 0.000 2.335 86 Y HA 0.537 5.064 4.550 -0.038 0.000 0.338 86 Y C -0.445 175.477 175.900 0.036 0.000 0.977 86 Y CA -1.026 57.135 58.100 0.101 0.000 1.114 86 Y CB 1.018 39.576 38.460 0.163 0.000 1.182 86 Y HN 0.584 nan 8.280 nan 0.000 0.463 87 Y N 1.609 122.217 120.300 0.514 0.000 2.468 87 Y HA 0.594 5.122 4.550 -0.037 0.000 0.342 87 Y C 0.065 176.246 175.900 0.468 0.000 1.021 87 Y CA -1.306 57.068 58.100 0.457 0.000 1.079 87 Y CB 1.540 40.218 38.460 0.362 0.000 1.226 87 Y HN 0.728 nan 8.280 nan 0.000 0.460 88 c N 1.445 120.238 118.600 0.322 0.000 2.435 88 c HA 0.827 5.375 4.570 -0.037 0.000 0.333 88 c C -0.774 173.323 174.090 0.011 0.000 1.202 88 c CA -0.655 55.559 56.329 -0.192 0.000 1.830 88 c CB 1.205 43.181 42.510 -0.889 0.000 2.326 88 c HN 0.906 nan 8.230 nan 0.000 0.507 89 Q N 1.563 121.293 119.800 -0.116 0.000 2.345 89 Q HA 0.547 4.865 4.340 -0.037 0.000 0.275 89 Q C -1.523 174.340 176.000 -0.227 0.000 1.063 89 Q CA -0.137 55.502 55.803 -0.274 0.000 0.819 89 Q CB 2.306 30.706 28.738 -0.565 0.000 1.356 89 Q HN 0.943 nan 8.270 nan 0.000 0.418 90 Q N 2.832 122.506 119.800 -0.210 0.000 2.282 90 Q HA 0.517 4.835 4.340 -0.037 0.000 0.260 90 Q C -0.211 175.741 176.000 -0.081 0.000 0.964 90 Q CA -0.430 55.297 55.803 -0.127 0.000 0.880 90 Q CB 1.249 29.941 28.738 -0.077 0.000 1.286 90 Q HN 0.728 nan 8.270 nan 0.000 0.445 91 I N -0.274 120.223 120.570 -0.121 0.000 3.491 91 I HA 0.395 4.543 4.170 -0.037 0.000 0.332 91 I C -0.059 175.894 176.117 -0.274 0.000 1.565 91 I CA -0.357 60.659 61.300 -0.473 0.000 1.050 91 I CB 0.247 37.774 38.000 -0.788 0.000 1.348 91 I HN 0.762 nan 8.210 nan 0.000 0.506 92 I N 1.316 121.865 120.570 -0.035 0.000 3.226 92 I HA 0.204 4.352 4.170 -0.037 0.000 0.277 92 I C 0.401 176.546 176.117 0.047 0.000 1.243 92 I CA 0.784 62.040 61.300 -0.075 0.000 1.459 92 I CB 0.573 38.569 38.000 -0.007 0.000 1.093 92 I HN 0.480 nan 8.210 nan 0.000 0.453 93 E N 1.886 122.212 120.200 0.209 0.000 2.349 93 E HA 0.063 4.391 4.350 -0.037 0.000 0.290 93 E C -1.322 175.410 176.600 0.219 0.000 0.901 93 E CA -0.770 55.749 56.400 0.198 0.000 0.800 93 E CB 0.819 30.565 29.700 0.077 0.000 1.303 93 E HN 0.235 nan 8.360 nan 0.000 0.397 94 D N 4.291 124.709 120.400 0.029 0.000 2.414 94 D HA 0.175 4.792 4.640 -0.037 0.000 0.242 94 D C -2.023 174.155 176.300 -0.204 0.000 1.129 94 D CA -1.104 52.637 54.000 -0.431 0.000 0.885 94 D CB 0.666 40.984 40.800 -0.804 0.000 1.198 94 D HN 0.165 nan 8.370 nan 0.000 0.437 95 P HA 0.040 nan 4.420 nan 0.000 0.268 95 P C -0.440 176.800 177.300 -0.100 0.000 1.204 95 P CA -0.426 62.528 63.100 -0.244 0.000 0.768 95 P CB 0.249 31.883 31.700 -0.110 0.000 0.842 96 W N 3.104 124.377 121.300 -0.045 0.000 2.507 96 W HA 0.176 4.804 4.660 -0.054 0.000 0.334 96 W C 0.432 176.860 176.519 -0.152 0.000 1.165 96 W CA -0.352 56.931 57.345 -0.103 0.000 1.460 96 W CB -0.758 28.633 29.460 -0.115 0.000 1.404 96 W HN 0.264 nan 8.180 nan 0.000 0.435 97 T N 0.115 114.700 114.554 0.052 0.000 2.928 97 T HA 0.695 5.023 4.350 -0.037 0.000 0.284 97 T C -0.380 174.251 174.700 -0.114 0.000 1.008 97 T CA -0.461 61.662 62.100 0.037 0.000 1.057 97 T CB 1.550 70.463 68.868 0.076 0.000 1.018 97 T HN 0.020 nan 8.240 nan 0.000 0.493 98 F N -0.117 119.877 119.950 0.072 0.000 2.509 98 F HA 0.675 5.182 4.527 -0.033 0.000 0.334 98 F C 1.262 177.138 175.800 0.127 0.000 1.060 98 F CA -0.696 57.358 58.000 0.089 0.000 0.997 98 F CB 1.087 40.114 39.000 0.044 0.000 1.271 98 F HN 0.936 nan 8.300 nan 0.000 0.488 99 G N -0.395 108.639 108.800 0.389 0.000 2.537 99 G HA2 0.393 4.331 3.960 -0.037 0.000 0.273 99 G HA3 0.393 4.331 3.960 -0.037 0.000 0.273 99 G C 0.930 176.053 174.900 0.371 0.000 1.189 99 G CA -0.277 45.003 45.100 0.299 0.000 0.881 99 G HN 0.919 nan 8.290 nan 0.000 0.535 100 G N -0.933 108.017 108.800 0.251 0.000 2.498 100 G HA2 0.414 4.352 3.960 -0.037 0.000 0.219 100 G HA3 0.414 4.352 3.960 -0.037 0.000 0.219 100 G C 1.051 176.068 174.900 0.194 0.000 1.119 100 G CA 1.061 46.296 45.100 0.226 0.000 0.766 100 G HN 2.035 nan 8.290 nan 0.000 0.552 101 G N -2.368 106.460 108.800 0.047 0.000 2.675 101 G HA2 0.190 4.127 3.960 -0.037 0.000 0.686 101 G HA3 0.190 4.127 3.960 -0.037 0.000 0.686 101 G C -0.591 174.219 174.900 -0.149 0.000 1.215 101 G CA -0.332 44.495 45.100 -0.455 0.000 0.777 101 G HN 0.672 nan 8.290 nan 0.000 0.638 102 T N 1.918 116.403 114.554 -0.115 0.000 2.930 102 T HA 0.457 4.784 4.350 -0.037 0.000 0.313 102 T C 0.236 174.988 174.700 0.085 0.000 1.019 102 T CA -0.589 61.537 62.100 0.043 0.000 1.004 102 T CB 1.357 70.297 68.868 0.119 0.000 0.987 102 T HN 0.721 nan 8.240 nan 0.000 0.456 103 K N 3.150 123.589 120.400 0.064 0.000 2.322 103 K HA 0.468 4.765 4.320 -0.037 0.000 0.283 103 K C -0.791 175.889 176.600 0.133 0.000 1.042 103 K CA -0.667 55.677 56.287 0.096 0.000 0.958 103 K CB 0.435 32.978 32.500 0.071 0.000 0.984 103 K HN 0.335 nan 8.250 nan 0.000 0.473 104 L N 4.004 125.339 121.223 0.186 0.000 2.325 104 L HA 0.358 4.676 4.340 -0.037 0.000 0.281 104 L C -0.840 176.124 176.870 0.158 0.000 1.004 104 L CA -0.088 54.855 54.840 0.172 0.000 0.823 104 L CB 1.542 43.739 42.059 0.229 0.000 1.236 104 L HN 0.741 nan 8.230 nan 0.000 0.415 105 E N 4.679 124.963 120.200 0.140 0.000 2.214 105 E HA 0.431 4.759 4.350 -0.037 0.000 0.274 105 E C -1.191 175.491 176.600 0.137 0.000 0.977 105 E CA -0.861 55.639 56.400 0.167 0.000 0.827 105 E CB 1.223 31.053 29.700 0.217 0.000 1.130 105 E HN 0.553 nan 8.360 nan 0.000 0.394 106 I N 3.680 124.324 120.570 0.123 0.000 2.321 106 I HA 0.238 4.385 4.170 -0.037 0.000 0.291 106 I C 0.080 176.228 176.117 0.052 0.000 0.998 106 I CA -0.605 60.730 61.300 0.058 0.000 1.227 106 I CB 1.001 39.000 38.000 -0.002 0.000 1.368 106 I HN 0.460 nan 8.210 nan 0.000 0.466 107 K N 7.141 127.563 120.400 0.037 0.000 2.322 107 K HA 0.412 4.709 4.320 -0.037 0.000 0.283 107 K C 0.106 176.581 176.600 -0.208 0.000 1.042 107 K CA -0.314 55.973 56.287 0.000 0.000 0.958 107 K CB 1.013 33.553 32.500 0.067 0.000 0.984 107 K HN 0.655 nan 8.250 nan 0.000 0.473 108 R N 0.499 120.671 120.500 -0.545 0.000 2.869 108 R HA 0.651 4.968 4.340 -0.037 0.000 0.263 108 R C -1.142 174.936 176.300 -0.370 0.000 1.066 108 R CA -1.099 54.733 56.100 -0.447 0.000 0.960 108 R CB 0.790 30.808 30.300 -0.470 0.000 1.221 108 R HN 0.458 nan 8.270 nan 0.000 0.474 109 A N 1.174 123.892 122.820 -0.170 0.000 2.498 109 A HA 0.170 4.468 4.320 -0.037 0.000 0.239 109 A C -0.609 177.010 177.584 0.059 0.000 1.068 109 A CA -0.142 51.878 52.037 -0.028 0.000 0.766 109 A CB -0.238 18.760 19.000 -0.005 0.000 1.003 109 A HN 0.683 nan 8.150 nan 0.000 0.497 110 D N 0.437 120.956 120.400 0.198 0.000 2.449 110 D HA 0.413 5.031 4.640 -0.037 0.000 0.236 110 D C 0.161 176.619 176.300 0.264 0.000 1.149 110 D CA 1.584 55.789 54.000 0.341 0.000 0.878 110 D CB 0.682 41.654 40.800 0.287 0.000 1.198 110 D HN 0.773 nan 8.370 nan 0.000 0.446 111 A N 0.864 123.885 122.820 0.335 0.000 2.427 111 A HA 0.678 4.976 4.320 -0.037 0.000 0.298 111 A C -0.438 177.249 177.584 0.171 0.000 1.036 111 A CA -0.710 51.457 52.037 0.217 0.000 0.701 111 A CB 1.421 20.529 19.000 0.180 0.000 1.250 111 A HN 0.563 nan 8.150 nan 0.000 0.412 112 A N 3.383 126.271 122.820 0.114 0.000 2.425 112 A HA 0.666 4.963 4.320 -0.037 0.000 0.249 112 A C -2.481 175.116 177.584 0.022 0.000 1.084 112 A CA -1.099 50.963 52.037 0.042 0.000 0.781 112 A CB -0.499 18.540 19.000 0.064 0.000 1.019 112 A HN 0.528 nan 8.150 nan 0.000 0.490 113 P HA 0.254 nan 4.420 nan 0.000 0.275 113 P C -0.483 176.845 177.300 0.047 0.000 1.227 113 P CA 0.117 63.236 63.100 0.032 0.000 0.781 113 P CB 0.709 32.302 31.700 -0.179 0.000 0.906 114 T N 2.412 117.024 114.554 0.097 0.000 2.762 114 T HA 0.291 4.618 4.350 -0.037 0.000 0.303 114 T C 0.157 174.909 174.700 0.086 0.000 0.977 114 T CA -0.361 61.784 62.100 0.075 0.000 0.961 114 T CB 0.056 68.972 68.868 0.079 0.000 0.944 114 T HN 0.024 nan 8.240 nan 0.000 0.481 115 V N 3.594 123.534 119.914 0.044 0.000 2.509 115 V HA 0.548 4.646 4.120 -0.037 0.000 0.284 115 V C 0.245 176.360 176.094 0.037 0.000 1.047 115 V CA -0.481 61.838 62.300 0.032 0.000 0.952 115 V CB 1.610 33.412 31.823 -0.036 0.000 0.988 115 V HN 0.921 nan 8.190 nan 0.000 0.469 116 S N 4.728 120.471 115.700 0.073 0.000 2.571 116 S HA 0.646 5.094 4.470 -0.037 0.000 0.284 116 S C -0.710 173.821 174.600 -0.116 0.000 1.128 116 S CA -0.392 57.798 58.200 -0.017 0.000 0.970 116 S CB 1.804 65.119 63.200 0.191 0.000 1.039 116 S HN 0.672 nan 8.310 nan 0.000 0.485 117 I N 2.829 123.204 120.570 -0.325 0.000 2.474 117 I HA 0.652 4.800 4.170 -0.037 0.000 0.294 117 I C -1.912 173.913 176.117 -0.486 0.000 1.005 117 I CA -1.114 60.083 61.300 -0.172 0.000 1.113 117 I CB 0.934 38.982 38.000 0.079 0.000 1.289 117 I HN 0.571 nan 8.210 nan 0.000 0.436 118 F N 7.249 127.191 119.950 -0.014 0.000 2.499 118 F HA 0.511 5.016 4.527 -0.037 0.000 0.333 118 F C -2.282 173.379 175.800 -0.233 0.000 1.138 118 F CA -2.233 55.683 58.000 -0.141 0.000 0.945 118 F CB 1.196 40.119 39.000 -0.128 0.000 1.181 118 F HN 0.261 nan 8.300 nan 0.000 0.435 119 P HA 0.142 nan 4.420 nan 0.000 0.271 119 P C -2.507 174.632 177.300 -0.269 0.000 1.233 119 P CA -0.971 61.788 63.100 -0.569 0.000 0.789 119 P CB 0.001 31.137 31.700 -0.939 0.000 0.951 120 P HA 0.010 nan 4.420 nan 0.000 0.267 120 P C -0.121 177.057 177.300 -0.203 0.000 1.200 120 P CA 0.193 63.097 63.100 -0.326 0.000 0.772 120 P CB 0.100 31.444 31.700 -0.595 0.000 0.855 121 S N 0.555 116.167 115.700 -0.146 0.000 2.585 121 S HA 0.092 4.539 4.470 -0.037 0.000 0.273 121 S C 1.376 175.928 174.600 -0.079 0.000 1.339 121 S CA 0.116 58.260 58.200 -0.092 0.000 1.028 121 S CB 0.382 63.538 63.200 -0.073 0.000 0.906 121 S HN 0.486 nan 8.310 nan 0.000 0.528 122 S N 1.021 116.692 115.700 -0.048 0.000 2.423 122 S HA -0.128 4.320 4.470 -0.037 0.000 0.231 122 S C 1.256 175.839 174.600 -0.029 0.000 1.014 122 S CA 0.966 59.148 58.200 -0.029 0.000 0.965 122 S CB -0.646 62.545 63.200 -0.014 0.000 0.785 122 S HN 0.796 nan 8.310 nan 0.000 0.495 123 E N 1.521 121.700 120.200 -0.035 0.000 2.072 123 E HA -0.093 4.235 4.350 -0.037 0.000 0.191 123 E C 2.234 178.811 176.600 -0.039 0.000 0.985 123 E CA 1.195 57.576 56.400 -0.031 0.000 0.801 123 E CB -0.303 29.378 29.700 -0.031 0.000 0.750 123 E HN 0.727 nan 8.360 nan 0.000 0.452 124 Q N 0.279 120.045 119.800 -0.056 0.000 2.123 124 Q HA -0.089 4.229 4.340 -0.037 0.000 0.199 124 Q C 1.997 177.959 176.000 -0.063 0.000 0.966 124 Q CA 0.815 56.578 55.803 -0.066 0.000 0.845 124 Q CB 0.020 28.701 28.738 -0.095 0.000 0.907 124 Q HN 0.303 nan 8.270 nan 0.000 0.439 125 L N 0.119 121.303 121.223 -0.065 0.000 2.265 125 L HA -0.145 4.173 4.340 -0.037 0.000 0.215 125 L C 2.247 179.109 176.870 -0.014 0.000 1.117 125 L CA 1.118 55.934 54.840 -0.040 0.000 0.782 125 L CB -0.370 41.677 42.059 -0.020 0.000 0.914 125 L HN 0.245 nan 8.230 nan 0.000 0.441 126 T N -0.988 113.557 114.554 -0.016 0.000 2.857 126 T HA -0.123 4.205 4.350 -0.037 0.000 0.266 126 T C 2.018 176.712 174.700 -0.009 0.000 1.048 126 T CA 1.543 63.638 62.100 -0.008 0.000 1.139 126 T CB -0.097 68.766 68.868 -0.010 0.000 0.874 126 T HN 0.520 nan 8.240 nan 0.000 0.455 127 S N 0.246 115.936 115.700 -0.017 0.000 2.562 127 S HA 0.317 4.764 4.470 -0.037 0.000 0.221 127 S C 1.785 176.377 174.600 -0.013 0.000 0.975 127 S CA 0.679 58.870 58.200 -0.016 0.000 0.918 127 S CB -0.180 63.007 63.200 -0.022 0.000 0.772 127 S HN 0.695 nan 8.310 nan 0.000 0.531 128 G N -0.242 108.551 108.800 -0.012 0.000 2.159 128 G HA2 -0.031 3.907 3.960 -0.037 0.000 0.227 128 G HA3 -0.031 3.907 3.960 -0.037 0.000 0.227 128 G C 0.286 175.179 174.900 -0.012 0.000 0.986 128 G CA -0.267 44.830 45.100 -0.004 0.000 0.651 128 G HN 1.090 nan 8.290 nan 0.000 0.523 129 G N -0.917 107.863 108.800 -0.033 0.000 2.471 129 G HA2 0.861 4.799 3.960 -0.037 0.000 0.332 129 G HA3 0.861 4.799 3.960 -0.037 0.000 0.332 129 G C -0.246 174.594 174.900 -0.101 0.000 1.176 129 G CA -0.148 44.920 45.100 -0.054 0.000 0.949 129 G HN 1.687 nan 8.290 nan 0.000 0.488 130 A N 0.527 123.264 122.820 -0.138 0.000 2.768 130 A HA 0.638 4.936 4.320 -0.037 0.000 0.298 130 A C -0.303 177.117 177.584 -0.272 0.000 1.159 130 A CA -0.416 51.453 52.037 -0.279 0.000 0.783 130 A CB 0.742 19.543 19.000 -0.331 0.000 1.333 130 A HN 0.648 nan 8.150 nan 0.000 0.412 131 S N 0.844 116.393 115.700 -0.252 0.000 2.442 131 S HA 0.529 4.977 4.470 -0.037 0.000 0.297 131 S C -0.037 174.423 174.600 -0.234 0.000 1.131 131 S CA -0.434 57.636 58.200 -0.216 0.000 1.092 131 S CB 1.388 64.496 63.200 -0.153 0.000 0.998 131 S HN 0.606 nan 8.310 nan 0.000 0.478 132 V N 4.681 124.449 119.914 -0.243 0.000 2.333 132 V HA 0.343 4.440 4.120 -0.037 0.000 0.274 132 V C -0.048 176.026 176.094 -0.033 0.000 1.028 132 V CA -0.619 61.601 62.300 -0.133 0.000 0.851 132 V CB 1.062 32.812 31.823 -0.121 0.000 1.000 132 V HN 0.653 nan 8.190 nan 0.000 0.456 133 V N 4.031 123.983 119.914 0.064 0.000 2.539 133 V HA 0.461 4.558 4.120 -0.037 0.000 0.292 133 V C 0.012 176.193 176.094 0.145 0.000 1.045 133 V CA -0.420 61.889 62.300 0.015 0.000 0.945 133 V CB 1.726 33.389 31.823 -0.267 0.000 0.993 133 V HN 0.985 nan 8.190 nan 0.000 0.464 134 c N 6.213 124.845 118.600 0.054 0.000 2.432 134 c HA 0.682 5.229 4.570 -0.037 0.000 0.334 134 c C -0.880 173.146 174.090 -0.105 0.000 1.155 134 c CA -0.762 55.565 56.329 -0.003 0.000 1.335 134 c CB -0.282 42.192 42.510 -0.061 0.000 1.964 134 c HN 0.655 nan 8.230 nan 0.000 0.444 135 F N 5.782 125.863 119.950 0.218 0.000 2.408 135 F HA 0.656 5.160 4.527 -0.037 0.000 0.344 135 F C 0.058 175.908 175.800 0.084 0.000 1.112 135 F CA -0.931 57.154 58.000 0.142 0.000 1.096 135 F CB 1.184 40.295 39.000 0.186 0.000 1.129 135 F HN 0.278 nan 8.300 nan 0.000 0.486 136 L N 4.035 125.419 121.223 0.269 0.000 2.337 136 L HA 0.345 4.662 4.340 -0.037 0.000 0.269 136 L C -0.501 176.582 176.870 0.355 0.000 1.018 136 L CA -0.313 54.649 54.840 0.204 0.000 0.876 136 L CB 0.549 42.632 42.059 0.040 0.000 1.236 136 L HN 0.517 nan 8.230 nan 0.000 0.436 137 N N 2.551 121.413 118.700 0.270 0.000 2.430 137 N HA 0.417 5.135 4.740 -0.037 0.000 0.292 137 N C -0.657 174.961 175.510 0.180 0.000 1.051 137 N CA -0.839 52.323 53.050 0.187 0.000 0.917 137 N CB 0.648 39.191 38.487 0.094 0.000 1.164 137 N HN 0.507 nan 8.380 nan 0.000 0.484 138 N N 0.839 119.562 118.700 0.039 0.000 2.621 138 N HA -0.193 4.524 4.740 -0.037 0.000 0.269 138 N C -1.610 173.958 175.510 0.097 0.000 1.154 138 N CA 0.414 53.461 53.050 -0.005 0.000 0.696 138 N CB -1.214 37.286 38.487 0.021 0.000 0.878 138 N HN 0.399 nan 8.380 nan 0.000 0.550 139 F N -1.189 118.821 119.950 0.100 0.000 2.650 139 F HA 0.867 5.372 4.527 -0.037 0.000 0.320 139 F C -0.809 175.168 175.800 0.296 0.000 1.091 139 F CA -1.422 56.612 58.000 0.057 0.000 0.962 139 F CB 1.347 40.228 39.000 -0.198 0.000 1.363 139 F HN 0.042 nan 8.300 nan 0.000 0.482 140 Y N 0.991 121.557 120.300 0.444 0.000 2.474 140 Y HA 0.576 5.104 4.550 -0.037 0.000 0.326 140 Y C -3.108 173.146 175.900 0.590 0.000 1.160 140 Y CA -2.137 56.262 58.100 0.498 0.000 1.056 140 Y CB 2.498 41.134 38.460 0.293 0.000 1.330 140 Y HN 0.440 nan 8.280 nan 0.000 0.447 141 P HA 0.215 nan 4.420 nan 0.000 0.286 141 P C 0.078 177.390 177.300 0.019 0.000 1.293 141 P CA -0.219 62.499 63.100 -0.638 0.000 0.770 141 P CB 0.872 32.261 31.700 -0.519 0.000 1.206 142 K N -0.232 119.967 120.400 -0.336 0.000 2.147 142 K HA -0.086 4.211 4.320 -0.037 0.000 0.205 142 K C -0.119 176.523 176.600 0.069 0.000 1.049 142 K CA 1.042 57.103 56.287 -0.377 0.000 0.936 142 K CB -0.351 31.510 32.500 -1.065 0.000 0.722 142 K HN 0.421 nan 8.250 nan 0.000 0.446 143 D N 1.340 121.714 120.400 -0.044 0.000 2.434 143 D HA 0.042 4.660 4.640 -0.037 0.000 0.252 143 D C -0.249 176.126 176.300 0.125 0.000 1.185 143 D CA 0.780 54.767 54.000 -0.021 0.000 0.886 143 D CB 0.808 41.545 40.800 -0.106 0.000 1.148 143 D HN 0.237 nan 8.370 nan 0.000 0.483 144 I N 1.821 122.507 120.570 0.192 0.000 2.787 144 I HA 0.148 4.296 4.170 -0.037 0.000 0.294 144 I C -1.522 174.693 176.117 0.164 0.000 1.365 144 I CA -0.694 60.694 61.300 0.146 0.000 1.029 144 I CB 2.353 40.310 38.000 -0.072 0.000 1.313 144 I HN 0.186 nan 8.210 nan 0.000 0.431 145 N N 5.914 124.647 118.700 0.055 0.000 2.362 145 N HA 0.624 5.341 4.740 -0.037 0.000 0.298 145 N C -1.945 173.553 175.510 -0.020 0.000 1.048 145 N CA -0.383 52.697 53.050 0.049 0.000 0.858 145 N CB 2.239 40.739 38.487 0.022 0.000 1.218 145 N HN 0.318 nan 8.380 nan 0.000 0.488 146 V N 3.159 123.063 119.914 -0.018 0.000 2.487 146 V HA 0.417 4.515 4.120 -0.037 0.000 0.298 146 V C -0.550 175.486 176.094 -0.097 0.000 1.028 146 V CA -0.664 61.568 62.300 -0.113 0.000 0.860 146 V CB 1.688 33.422 31.823 -0.148 0.000 0.991 146 V HN 0.620 nan 8.190 nan 0.000 0.427 147 K N 3.693 123.986 120.400 -0.178 0.000 2.345 147 K HA 0.483 4.781 4.320 -0.037 0.000 0.255 147 K C -1.588 174.889 176.600 -0.205 0.000 0.934 147 K CA -0.469 55.757 56.287 -0.103 0.000 0.801 147 K CB 2.312 34.777 32.500 -0.058 0.000 1.137 147 K HN 0.556 nan 8.250 nan 0.000 0.424 148 W N 2.408 123.700 121.300 -0.013 0.000 2.390 148 W HA 0.341 4.978 4.660 -0.037 0.000 0.312 148 W C -0.038 176.452 176.519 -0.048 0.000 1.123 148 W CA -0.501 56.835 57.345 -0.015 0.000 1.202 148 W CB 1.249 30.712 29.460 0.005 0.000 1.251 148 W HN 0.166 nan 8.180 nan 0.000 0.511 149 K N 4.879 125.381 120.400 0.170 0.000 2.559 149 K HA 0.418 4.716 4.320 -0.037 0.000 0.249 149 K C -0.904 175.651 176.600 -0.074 0.000 0.958 149 K CA -0.595 55.704 56.287 0.020 0.000 0.901 149 K CB 1.387 33.867 32.500 -0.032 0.000 1.124 149 K HN 0.367 nan 8.250 nan 0.000 0.437 150 I N 3.213 123.672 120.570 -0.185 0.000 2.297 150 I HA 0.062 4.210 4.170 -0.037 0.000 0.291 150 I C -0.218 175.657 176.117 -0.403 0.000 1.033 150 I CA -0.177 60.845 61.300 -0.462 0.000 1.253 150 I CB 0.912 38.543 38.000 -0.615 0.000 1.396 150 I HN 0.670 nan 8.210 nan 0.000 0.476 151 D N 5.488 125.673 120.400 -0.358 0.000 2.837 151 D HA -0.191 4.427 4.640 -0.037 0.000 0.230 151 D C 1.045 177.262 176.300 -0.138 0.000 1.152 151 D CA 1.648 55.525 54.000 -0.204 0.000 0.736 151 D CB -0.881 39.839 40.800 -0.134 0.000 1.084 151 D HN 1.105 nan 8.370 nan 0.000 0.429 152 G N -1.683 107.038 108.800 -0.132 0.000 2.254 152 G HA2 -0.232 3.706 3.960 -0.037 0.000 0.225 152 G HA3 -0.232 3.706 3.960 -0.037 0.000 0.225 152 G C 0.306 175.161 174.900 -0.074 0.000 1.003 152 G CA 0.764 45.812 45.100 -0.087 0.000 0.622 152 G HN 1.291 nan 8.290 nan 0.000 0.507 153 S N 0.146 115.793 115.700 -0.088 0.000 2.593 153 S HA 0.730 5.178 4.470 -0.037 0.000 0.297 153 S C -0.290 174.278 174.600 -0.054 0.000 1.112 153 S CA -0.519 57.642 58.200 -0.064 0.000 1.043 153 S CB 2.380 65.542 63.200 -0.063 0.000 1.054 153 S HN 0.397 nan 8.310 nan 0.000 0.516 154 E N 0.813 121.000 120.200 -0.023 0.000 2.354 154 E HA 0.272 4.600 4.350 -0.037 0.000 0.269 154 E C -0.073 176.535 176.600 0.014 0.000 1.036 154 E CA -0.236 56.171 56.400 0.012 0.000 0.876 154 E CB 0.730 30.442 29.700 0.020 0.000 1.009 154 E HN 0.563 nan 8.360 nan 0.000 0.416 155 R N 2.000 122.534 120.500 0.057 0.000 2.561 155 R HA 0.156 4.473 4.340 -0.037 0.000 0.297 155 R C 0.068 176.417 176.300 0.080 0.000 0.969 155 R CA -0.131 55.992 56.100 0.038 0.000 0.879 155 R CB 0.893 31.190 30.300 -0.004 0.000 1.178 155 R HN 0.576 nan 8.270 nan 0.000 0.445 156 Q N 1.346 121.176 119.800 0.051 0.000 2.422 156 Q HA 0.205 4.522 4.340 -0.037 0.000 0.255 156 Q C -0.238 175.787 176.000 0.040 0.000 0.864 156 Q CA -0.263 55.579 55.803 0.066 0.000 0.968 156 Q CB 0.602 29.375 28.738 0.058 0.000 1.130 156 Q HN 0.520 nan 8.270 nan 0.000 0.556 157 N N 0.709 119.419 118.700 0.016 0.000 2.530 157 N HA 0.204 4.922 4.740 -0.037 0.000 0.273 157 N C 0.629 176.126 175.510 -0.022 0.000 1.173 157 N CA 1.158 54.211 53.050 0.005 0.000 0.967 157 N CB 1.233 39.723 38.487 0.005 0.000 1.109 157 N HN 0.417 nan 8.380 nan 0.000 0.453 158 G N -0.149 108.637 108.800 -0.022 0.000 2.136 158 G HA2 -0.225 3.712 3.960 -0.037 0.000 0.242 158 G HA3 -0.225 3.712 3.960 -0.037 0.000 0.242 158 G C -0.405 174.443 174.900 -0.087 0.000 0.989 158 G CA 0.038 45.108 45.100 -0.050 0.000 0.682 158 G HN 0.444 nan 8.290 nan 0.000 0.522 159 V N 1.292 121.175 119.914 -0.051 0.000 2.398 159 V HA 0.662 4.760 4.120 -0.037 0.000 0.286 159 V C 0.522 176.634 176.094 0.030 0.000 1.026 159 V CA -0.673 61.601 62.300 -0.044 0.000 0.868 159 V CB 1.727 33.572 31.823 0.036 0.000 0.982 159 V HN 0.294 nan 8.190 nan 0.000 0.443 160 L N 5.272 126.513 121.223 0.030 0.000 2.322 160 L HA 0.628 4.946 4.340 -0.037 0.000 0.281 160 L C -0.504 176.416 176.870 0.083 0.000 1.014 160 L CA -0.503 54.372 54.840 0.059 0.000 0.815 160 L CB 1.844 43.924 42.059 0.035 0.000 1.247 160 L HN 0.583 nan 8.230 nan 0.000 0.421 161 N N 1.392 120.151 118.700 0.098 0.000 2.319 161 N HA 0.549 5.266 4.740 -0.037 0.000 0.305 161 N C -1.142 174.416 175.510 0.079 0.000 1.103 161 N CA -0.508 52.565 53.050 0.039 0.000 0.815 161 N CB 2.291 40.800 38.487 0.038 0.000 1.288 161 N HN 0.401 nan 8.380 nan 0.000 0.493 162 S N 0.915 116.593 115.700 -0.036 0.000 2.649 162 S HA 0.385 4.832 4.470 -0.037 0.000 0.274 162 S C -1.611 173.026 174.600 0.062 0.000 1.176 162 S CA -0.740 57.533 58.200 0.123 0.000 0.988 162 S CB 0.420 63.691 63.200 0.119 0.000 1.071 162 S HN 0.396 nan 8.310 nan 0.000 0.478 163 W N 3.847 125.227 121.300 0.134 0.000 2.376 163 W HA 0.310 4.948 4.660 -0.037 0.000 0.322 163 W C 1.009 177.606 176.519 0.130 0.000 1.160 163 W CA -0.567 56.869 57.345 0.152 0.000 1.218 163 W CB 1.653 31.192 29.460 0.131 0.000 1.205 163 W HN 0.757 nan 8.180 nan 0.000 0.559 164 T N -0.684 114.055 114.554 0.309 0.000 2.849 164 T HA 0.131 4.458 4.350 -0.037 0.000 0.284 164 T C 0.167 175.030 174.700 0.271 0.000 1.004 164 T CA -0.728 61.498 62.100 0.211 0.000 1.021 164 T CB 1.399 70.331 68.868 0.107 0.000 1.013 164 T HN 0.230 nan 8.240 nan 0.000 0.527 165 D N 0.705 121.211 120.400 0.177 0.000 2.360 165 D HA 0.066 4.683 4.640 -0.037 0.000 0.242 165 D C 0.378 176.720 176.300 0.070 0.000 1.184 165 D CA -0.143 53.960 54.000 0.171 0.000 0.930 165 D CB 0.553 41.413 40.800 0.101 0.000 1.161 165 D HN 0.658 nan 8.370 nan 0.000 0.447 166 Q N 1.147 120.933 119.800 -0.024 0.000 2.274 166 Q HA -0.051 4.267 4.340 -0.037 0.000 0.280 166 Q C -0.586 175.273 176.000 -0.235 0.000 1.047 166 Q CA -0.027 55.516 55.803 -0.433 0.000 0.907 166 Q CB 0.434 28.919 28.738 -0.422 0.000 1.171 166 Q HN 0.278 nan 8.270 nan 0.000 0.381 167 D N 1.551 121.794 120.400 -0.262 0.000 2.472 167 D HA -0.085 4.533 4.640 -0.037 0.000 0.237 167 D C 0.569 176.801 176.300 -0.112 0.000 1.141 167 D CA 0.535 54.446 54.000 -0.148 0.000 0.875 167 D CB 0.879 41.594 40.800 -0.141 0.000 1.192 167 D HN 0.507 nan 8.370 nan 0.000 0.450 168 S N 1.977 117.637 115.700 -0.067 0.000 2.527 168 S HA 0.025 4.473 4.470 -0.037 0.000 0.222 168 S C 1.309 175.887 174.600 -0.038 0.000 0.985 168 S CA 0.625 58.801 58.200 -0.040 0.000 0.921 168 S CB 0.046 63.235 63.200 -0.019 0.000 0.772 168 S HN 0.413 nan 8.310 nan 0.000 0.529 169 K N 0.355 120.726 120.400 -0.049 0.000 2.287 169 K HA 0.092 4.389 4.320 -0.037 0.000 0.199 169 K C 0.611 177.178 176.600 -0.055 0.000 1.061 169 K CA 1.126 57.387 56.287 -0.043 0.000 0.976 169 K CB 0.214 32.692 32.500 -0.037 0.000 0.898 169 K HN 0.414 nan 8.250 nan 0.000 0.492 170 D N -1.448 118.908 120.400 -0.073 0.000 2.500 170 D HA 0.085 4.703 4.640 -0.037 0.000 0.217 170 D C -0.086 176.146 176.300 -0.115 0.000 1.159 170 D CA -0.089 53.862 54.000 -0.081 0.000 0.828 170 D CB 0.684 41.445 40.800 -0.065 0.000 1.039 170 D HN -0.149 nan 8.370 nan 0.000 0.512 171 S N -0.729 114.889 115.700 -0.137 0.000 3.380 171 S HA -0.193 4.255 4.470 -0.037 0.000 0.300 171 S C 0.660 175.120 174.600 -0.233 0.000 1.255 171 S CA 1.149 59.239 58.200 -0.184 0.000 0.963 171 S CB -2.585 60.511 63.200 -0.172 0.000 1.106 171 S HN 0.846 nan 8.310 nan 0.000 0.629 172 T N -1.282 113.143 114.554 -0.215 0.000 2.862 172 T HA 0.729 5.057 4.350 -0.037 0.000 0.276 172 T C -0.142 174.305 174.700 -0.422 0.000 0.974 172 T CA -0.532 61.459 62.100 -0.181 0.000 0.966 172 T CB 0.891 69.700 68.868 -0.098 0.000 1.072 172 T HN 0.198 nan 8.240 nan 0.000 0.538 173 Y N -0.943 119.185 120.300 -0.288 0.000 2.621 173 Y HA 0.667 5.194 4.550 -0.037 0.000 0.334 173 Y C 0.444 175.895 175.900 -0.749 0.000 1.074 173 Y CA -0.843 56.993 58.100 -0.439 0.000 1.149 173 Y CB 2.609 40.818 38.460 -0.418 0.000 1.302 173 Y HN 0.792 nan 8.280 nan 0.000 0.501 174 S N 1.979 117.545 115.700 -0.223 0.000 2.556 174 S HA 0.663 5.110 4.470 -0.037 0.000 0.271 174 S C -1.454 173.203 174.600 0.096 0.000 1.135 174 S CA -0.899 57.252 58.200 -0.081 0.000 0.858 174 S CB 2.043 65.229 63.200 -0.024 0.000 1.114 174 S HN 0.629 nan 8.310 nan 0.000 0.468 175 M N 2.440 122.140 119.600 0.167 0.000 2.484 175 M HA 0.597 5.055 4.480 -0.037 0.000 0.289 175 M C -1.541 174.781 176.300 0.037 0.000 1.206 175 M CA -0.422 54.817 55.300 -0.101 0.000 0.892 175 M CB 2.077 34.343 32.600 -0.557 0.000 1.712 175 M HN 0.779 nan 8.290 nan 0.000 0.462 176 S N 1.915 117.625 115.700 0.017 0.000 2.503 176 S HA 0.741 5.189 4.470 -0.037 0.000 0.301 176 S C -0.958 173.653 174.600 0.018 0.000 1.087 176 S CA -0.641 57.647 58.200 0.146 0.000 1.042 176 S CB 1.930 65.320 63.200 0.318 0.000 1.043 176 S HN 0.687 nan 8.310 nan 0.000 0.489 177 S N 1.475 117.219 115.700 0.074 0.000 2.605 177 S HA 0.687 5.134 4.470 -0.037 0.000 0.308 177 S C -1.109 173.693 174.600 0.336 0.000 1.113 177 S CA -0.448 57.873 58.200 0.202 0.000 1.049 177 S CB 1.030 64.381 63.200 0.251 0.000 1.001 177 S HN 0.829 nan 8.310 nan 0.000 0.480 178 T N 5.091 119.747 114.554 0.170 0.000 2.809 178 T HA 0.440 4.768 4.350 -0.037 0.000 0.284 178 T C -1.064 173.498 174.700 -0.230 0.000 0.992 178 T CA -0.454 61.639 62.100 -0.011 0.000 0.957 178 T CB 1.146 69.992 68.868 -0.037 0.000 0.942 178 T HN 0.494 nan 8.240 nan 0.000 0.439 179 L N 4.131 125.008 121.223 -0.576 0.000 2.264 179 L HA 0.494 4.811 4.340 -0.037 0.000 0.287 179 L C -0.172 176.478 176.870 -0.367 0.000 1.039 179 L CA 0.026 54.463 54.840 -0.672 0.000 0.829 179 L CB 0.586 41.876 42.059 -1.282 0.000 1.211 179 L HN 0.585 nan 8.230 nan 0.000 0.427 180 T N 6.782 121.202 114.554 -0.223 0.000 2.733 180 T HA 0.573 4.901 4.350 -0.037 0.000 0.294 180 T C 0.060 174.704 174.700 -0.093 0.000 0.956 180 T CA -0.177 61.837 62.100 -0.143 0.000 0.987 180 T CB 0.241 69.050 68.868 -0.098 0.000 0.920 180 T HN 0.439 nan 8.240 nan 0.000 0.470 181 L N 2.206 123.388 121.223 -0.069 0.000 2.256 181 L HA 0.675 4.992 4.340 -0.037 0.000 0.261 181 L C 0.926 177.802 176.870 0.010 0.000 1.022 181 L CA -1.363 53.481 54.840 0.007 0.000 0.828 181 L CB 1.722 43.842 42.059 0.102 0.000 1.374 181 L HN 0.551 nan 8.230 nan 0.000 0.436 182 T N -3.470 111.114 114.554 0.050 0.000 2.918 182 T HA 0.185 4.512 4.350 -0.037 0.000 0.283 182 T C 0.747 175.501 174.700 0.089 0.000 1.001 182 T CA -0.699 61.428 62.100 0.045 0.000 1.041 182 T CB 1.765 70.658 68.868 0.042 0.000 1.028 182 T HN 0.688 nan 8.240 nan 0.000 0.511 183 K N 0.452 120.893 120.400 0.068 0.000 2.063 183 K HA -0.204 4.093 4.320 -0.037 0.000 0.208 183 K C 1.208 177.894 176.600 0.143 0.000 1.048 183 K CA 2.005 58.358 56.287 0.111 0.000 0.928 183 K CB -0.319 32.221 32.500 0.066 0.000 0.713 183 K HN 0.629 nan 8.250 nan 0.000 0.442 184 D N 0.384 120.837 120.400 0.089 0.000 2.097 184 D HA -0.173 4.445 4.640 -0.037 0.000 0.197 184 D C 1.792 178.132 176.300 0.066 0.000 0.984 184 D CA 1.168 55.205 54.000 0.062 0.000 0.826 184 D CB -0.110 40.711 40.800 0.035 0.000 0.973 184 D HN 0.419 nan 8.370 nan 0.000 0.460 185 E N -0.774 119.487 120.200 0.103 0.000 2.072 185 E HA -0.214 4.113 4.350 -0.037 0.000 0.191 185 E C 2.023 178.766 176.600 0.237 0.000 0.985 185 E CA 0.534 57.013 56.400 0.133 0.000 0.801 185 E CB -0.148 29.649 29.700 0.162 0.000 0.750 185 E HN 0.334 nan 8.360 nan 0.000 0.452 186 Y N 1.594 121.989 120.300 0.159 0.000 2.224 186 Y HA -0.130 4.398 4.550 -0.037 0.000 0.289 186 Y C 1.575 177.605 175.900 0.217 0.000 1.146 186 Y CA 1.879 60.121 58.100 0.237 0.000 1.182 186 Y CB 0.059 38.571 38.460 0.087 0.000 0.983 186 Y HN 0.051 nan 8.280 nan 0.000 0.524 187 E N -0.208 120.000 120.200 0.015 0.000 2.482 187 E HA -0.106 4.222 4.350 -0.037 0.000 0.196 187 E C 1.999 178.524 176.600 -0.125 0.000 1.047 187 E CA 0.200 56.540 56.400 -0.100 0.000 0.869 187 E CB -0.014 29.693 29.700 0.011 0.000 0.836 187 E HN 0.449 nan 8.360 nan 0.000 0.520 188 R N 0.417 120.813 120.500 -0.174 0.000 2.161 188 R HA -0.019 4.299 4.340 -0.037 0.000 0.213 188 R C 0.587 176.621 176.300 -0.444 0.000 1.055 188 R CA 0.595 56.491 56.100 -0.339 0.000 0.996 188 R CB 0.313 30.325 30.300 -0.479 0.000 0.901 188 R HN 0.107 nan 8.270 nan 0.000 0.456 189 H N -1.154 117.875 119.070 -0.068 0.000 2.595 189 H HA 0.152 4.685 4.556 -0.037 0.000 0.346 189 H C -0.121 175.143 175.328 -0.108 0.000 1.181 189 H CA -0.605 55.365 56.048 -0.130 0.000 1.242 189 H CB 1.859 31.469 29.762 -0.254 0.000 1.652 189 H HN 0.031 nan 8.280 nan 0.000 0.548 190 N N -0.113 118.578 118.700 -0.016 0.000 2.765 190 N HA -0.082 4.636 4.740 -0.037 0.000 0.230 190 N C 0.138 175.621 175.510 -0.045 0.000 1.022 190 N CA 0.202 53.247 53.050 -0.009 0.000 1.106 190 N CB 0.227 38.702 38.487 -0.021 0.000 1.527 190 N HN 0.350 nan 8.380 nan 0.000 0.507 191 S N -0.167 115.432 115.700 -0.168 0.000 2.505 191 S HA 0.266 4.713 4.470 -0.037 0.000 0.276 191 S C -1.426 172.924 174.600 -0.417 0.000 1.274 191 S CA -0.293 57.779 58.200 -0.213 0.000 1.053 191 S CB -0.423 62.683 63.200 -0.157 0.000 0.919 191 S HN 0.268 nan 8.310 nan 0.000 0.490 192 Y N 2.974 123.012 120.300 -0.437 0.000 2.338 192 Y HA 0.358 4.885 4.550 -0.037 0.000 0.328 192 Y C 0.565 176.315 175.900 -0.250 0.000 0.965 192 Y CA -0.596 57.278 58.100 -0.376 0.000 1.208 192 Y CB 1.961 40.037 38.460 -0.639 0.000 1.132 192 Y HN 0.480 nan 8.280 nan 0.000 0.469 193 T N 2.552 117.131 114.554 0.042 0.000 2.856 193 T HA 0.338 4.665 4.350 -0.037 0.000 0.283 193 T C -1.220 173.428 174.700 -0.085 0.000 1.008 193 T CA -0.552 61.539 62.100 -0.016 0.000 0.997 193 T CB 1.274 70.105 68.868 -0.062 0.000 0.992 193 T HN 0.684 nan 8.240 nan 0.000 0.454 194 c N 4.122 122.576 118.600 -0.243 0.000 2.321 194 c HA 0.491 5.039 4.570 -0.037 0.000 0.323 194 c C -0.126 173.745 174.090 -0.366 0.000 1.191 194 c CA -0.542 55.443 56.329 -0.574 0.000 1.455 194 c CB -1.073 41.037 42.510 -0.668 0.000 2.083 194 c HN 0.900 nan 8.230 nan 0.000 0.442 195 E N 3.297 123.293 120.200 -0.341 0.000 2.191 195 E HA 0.621 4.949 4.350 -0.037 0.000 0.278 195 E C -0.467 176.006 176.600 -0.212 0.000 0.972 195 E CA -0.243 56.029 56.400 -0.213 0.000 0.804 195 E CB 1.832 31.445 29.700 -0.145 0.000 1.110 195 E HN 0.799 nan 8.360 nan 0.000 0.394 196 A N 2.674 125.401 122.820 -0.156 0.000 2.332 196 A HA 0.430 4.727 4.320 -0.037 0.000 0.300 196 A C -0.548 176.986 177.584 -0.084 0.000 1.153 196 A CA -0.657 51.295 52.037 -0.142 0.000 0.764 196 A CB 1.162 20.064 19.000 -0.162 0.000 1.174 196 A HN 0.472 nan 8.150 nan 0.000 0.467 197 T N 3.405 117.922 114.554 -0.061 0.000 2.758 197 T HA 0.480 4.808 4.350 -0.037 0.000 0.285 197 T C -0.499 174.212 174.700 0.019 0.000 0.981 197 T CA -0.033 62.054 62.100 -0.021 0.000 0.965 197 T CB 0.188 69.040 68.868 -0.027 0.000 0.927 197 T HN 0.706 nan 8.240 nan 0.000 0.448 198 H N 1.874 120.896 119.070 -0.080 0.000 2.865 198 H HA 0.345 4.879 4.556 -0.037 0.000 0.372 198 H C 0.828 176.140 175.328 -0.027 0.000 1.173 198 H CA -0.758 55.245 56.048 -0.076 0.000 1.147 198 H CB 1.945 31.641 29.762 -0.109 0.000 1.805 198 H HN 0.564 nan 8.280 nan 0.000 0.553 199 K N 0.844 120.861 120.400 -0.638 0.000 2.218 199 K HA -0.125 4.173 4.320 -0.037 0.000 0.205 199 K C 1.256 177.800 176.600 -0.094 0.000 1.046 199 K CA 1.995 58.081 56.287 -0.335 0.000 0.933 199 K CB -0.056 32.214 32.500 -0.383 0.000 0.728 199 K HN 0.659 nan 8.250 nan 0.000 0.454 200 T N -2.200 112.409 114.554 0.091 0.000 3.098 200 T HA -0.004 4.324 4.350 -0.037 0.000 0.266 200 T C 0.680 175.445 174.700 0.108 0.000 1.145 200 T CA 0.371 62.586 62.100 0.191 0.000 1.092 200 T CB 0.052 69.120 68.868 0.334 0.000 0.908 200 T HN 0.093 nan 8.240 nan 0.000 0.526 201 S N -1.346 114.396 115.700 0.071 0.000 2.543 201 S HA 0.423 4.870 4.470 -0.037 0.000 0.274 201 S C 0.627 175.237 174.600 0.017 0.000 1.149 201 S CA -0.040 58.185 58.200 0.042 0.000 0.866 201 S CB 1.398 64.625 63.200 0.046 0.000 1.111 201 S HN 0.125 nan 8.310 nan 0.000 0.457 202 T N 1.684 116.243 114.554 0.009 0.000 2.896 202 T HA 0.136 4.464 4.350 -0.037 0.000 0.263 202 T C 0.764 175.462 174.700 -0.004 0.000 1.050 202 T CA 1.518 63.618 62.100 -0.001 0.000 1.140 202 T CB -0.502 68.365 68.868 -0.001 0.000 0.877 202 T HN 0.867 nan 8.240 nan 0.000 0.457 203 S N 2.406 118.106 115.700 -0.000 0.000 2.508 203 S HA 0.634 5.082 4.470 -0.037 0.000 0.284 203 S C -2.861 171.735 174.600 -0.008 0.000 1.192 203 S CA -1.498 56.699 58.200 -0.006 0.000 1.070 203 S CB 1.231 64.427 63.200 -0.006 0.000 1.004 203 S HN 0.184 nan 8.310 nan 0.000 0.493 204 P HA 0.272 nan 4.420 nan 0.000 0.272 204 P C -0.548 176.732 177.300 -0.034 0.000 1.223 204 P CA -0.607 62.475 63.100 -0.029 0.000 0.784 204 P CB 0.313 31.986 31.700 -0.044 0.000 0.923 205 I N 2.401 122.946 120.570 -0.042 0.000 2.396 205 I HA 0.139 4.286 4.170 -0.037 0.000 0.289 205 I C 0.149 176.225 176.117 -0.069 0.000 1.056 205 I CA -0.196 61.076 61.300 -0.046 0.000 1.365 205 I CB 0.185 38.158 38.000 -0.046 0.000 1.407 205 I HN 0.035 nan 8.210 nan 0.000 0.509 206 V N 7.624 127.503 119.914 -0.058 0.000 2.540 206 V HA 0.501 4.599 4.120 -0.037 0.000 0.302 206 V C 0.024 176.082 176.094 -0.059 0.000 1.035 206 V CA -0.808 61.449 62.300 -0.071 0.000 0.873 206 V CB 2.213 34.002 31.823 -0.057 0.000 0.992 206 V HN 0.580 nan 8.190 nan 0.000 0.428 207 K N 2.632 122.988 120.400 -0.072 0.000 2.427 207 K HA 0.816 5.113 4.320 -0.037 0.000 0.252 207 K C -0.998 175.596 176.600 -0.010 0.000 0.931 207 K CA -0.464 55.800 56.287 -0.040 0.000 0.793 207 K CB 2.320 34.789 32.500 -0.051 0.000 1.211 207 K HN 0.717 nan 8.250 nan 0.000 0.426 208 S N 1.172 116.895 115.700 0.038 0.000 2.638 208 S HA 0.792 5.240 4.470 -0.037 0.000 0.274 208 S C -1.360 173.347 174.600 0.179 0.000 1.157 208 S CA -0.933 57.300 58.200 0.055 0.000 0.826 208 S CB 1.315 64.504 63.200 -0.019 0.000 1.139 208 S HN 0.514 nan 8.310 nan 0.000 0.474 209 F N -0.719 119.287 119.950 0.092 0.000 2.641 209 F HA 0.636 5.140 4.527 -0.037 0.000 0.308 209 F C -1.379 174.500 175.800 0.133 0.000 1.105 209 F CA -0.947 57.105 58.000 0.086 0.000 0.964 209 F CB 0.832 39.875 39.000 0.072 0.000 1.294 209 F HN 0.478 nan 8.300 nan 0.000 0.442 210 N N 2.776 121.606 118.700 0.217 0.000 2.422 210 N HA 0.316 5.034 4.740 -0.037 0.000 0.266 210 N C 0.633 176.298 175.510 0.259 0.000 1.007 210 N CA -0.909 52.222 53.050 0.136 0.000 0.941 210 N CB 1.888 40.423 38.487 0.080 0.000 1.115 210 N HN 0.703 nan 8.380 nan 0.000 0.492 211 R N 2.170 122.813 120.500 0.240 0.000 2.120 211 R HA -0.122 4.196 4.340 -0.037 0.000 0.234 211 R C 0.703 177.079 176.300 0.127 0.000 1.123 211 R CA 1.326 57.563 56.100 0.229 0.000 0.975 211 R CB 0.043 30.394 30.300 0.085 0.000 0.866 211 R HN 0.546 nan 8.270 nan 0.000 0.446 212 N N 1.222 119.973 118.700 0.085 0.000 2.364 212 N HA -0.162 4.556 4.740 -0.037 0.000 0.183 212 N C 0.422 175.969 175.510 0.061 0.000 1.022 212 N CA 1.373 54.455 53.050 0.054 0.000 0.883 212 N CB 0.049 38.556 38.487 0.032 0.000 0.965 212 N HN 0.573 nan 8.380 nan 0.000 0.438 213 E N -0.505 119.746 120.200 0.086 0.000 2.585 213 E HA 0.301 4.629 4.350 -0.037 0.000 0.206 213 E C -0.301 176.353 176.600 0.090 0.000 1.007 213 E CA -0.488 55.958 56.400 0.077 0.000 1.028 213 E CB -0.547 29.196 29.700 0.072 0.000 1.087 213 E HN 0.007 nan 8.360 nan 0.000 0.455 214 C N 0.000 119.362 119.300 0.103 0.000 2.653 214 C HA 0.000 4.438 4.460 -0.037 0.000 0.325 214 C CA 0.000 59.075 59.018 0.095 0.000 1.963 214 C CB 0.000 27.773 27.740 0.054 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568