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 2adg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETTVTQSPAS LSVAIGEKVT IRcITSTDID DDMNWYQQKP GEPPKFFISE DATA SEQUENCE GNTLRPGVPS RFSSSGYGTD FVFTIENMLS EDVADYYcLQ SDTLPLTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN 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 0.000 176.594 176.600 -0.010 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 2 T N 1.382 115.925 114.554 -0.020 0.000 2.744 2 T HA 0.644 4.998 4.350 0.006 0.000 0.291 2 T C -0.688 174.002 174.700 -0.017 0.000 0.957 2 T CA -0.426 61.663 62.100 -0.019 0.000 1.002 2 T CB 0.882 69.730 68.868 -0.034 0.000 0.919 2 T HN 0.330 nan 8.240 nan 0.000 0.468 3 T N 2.809 117.362 114.554 -0.002 0.000 2.829 3 T HA 0.540 4.893 4.350 0.006 0.000 0.282 3 T C -0.471 174.236 174.700 0.012 0.000 0.990 3 T CA -0.571 61.533 62.100 0.006 0.000 1.028 3 T CB 1.454 70.332 68.868 0.017 0.000 0.951 3 T HN 0.481 nan 8.240 nan 0.000 0.460 4 V N 3.640 123.561 119.914 0.011 0.000 2.407 4 V HA 0.582 4.706 4.120 0.006 0.000 0.291 4 V C -0.474 175.647 176.094 0.045 0.000 1.018 4 V CA -0.371 61.940 62.300 0.019 0.000 0.842 4 V CB 1.509 33.312 31.823 -0.033 0.000 0.996 4 V HN 0.926 nan 8.190 nan 0.000 0.426 5 T N 7.053 121.646 114.554 0.065 0.000 2.733 5 T HA 0.382 4.736 4.350 0.006 0.000 0.294 5 T C -0.353 174.406 174.700 0.098 0.000 0.956 5 T CA 0.065 62.210 62.100 0.075 0.000 0.987 5 T CB 1.026 69.936 68.868 0.071 0.000 0.920 5 T HN 0.886 nan 8.240 nan 0.000 0.470 6 Q N 2.388 122.249 119.800 0.102 0.000 2.226 6 Q HA 0.648 4.992 4.340 0.006 0.000 0.256 6 Q C -0.733 175.339 176.000 0.121 0.000 0.962 6 Q CA -0.622 55.260 55.803 0.132 0.000 0.887 6 Q CB 1.009 29.828 28.738 0.135 0.000 1.282 6 Q HN 0.830 nan 8.270 nan 0.000 0.449 7 S N 2.165 117.949 115.700 0.140 0.000 2.558 7 S HA 0.581 5.055 4.470 0.006 0.000 0.277 7 S C -2.986 171.682 174.600 0.113 0.000 1.143 7 S CA -1.158 57.106 58.200 0.107 0.000 0.865 7 S CB 1.717 64.970 63.200 0.089 0.000 1.102 7 S HN 0.549 nan 8.310 nan 0.000 0.454 8 P HA 0.431 nan 4.420 nan 0.000 0.276 8 P C 0.870 178.205 177.300 0.059 0.000 1.252 8 P CA -0.299 62.838 63.100 0.063 0.000 0.802 8 P CB 0.903 32.632 31.700 0.048 0.000 1.035 9 A N 2.044 124.892 122.820 0.045 0.000 1.841 9 A HA -0.018 4.305 4.320 0.006 0.000 0.214 9 A C 1.136 178.737 177.584 0.029 0.000 1.195 9 A CA 1.838 53.896 52.037 0.036 0.000 0.611 9 A CB -1.203 17.814 19.000 0.027 0.000 0.835 9 A HN 0.734 nan 8.150 nan 0.000 0.443 10 S N -1.725 113.993 115.700 0.029 0.000 2.526 10 S HA 0.693 5.166 4.470 0.006 0.000 0.293 10 S C -1.092 173.532 174.600 0.040 0.000 1.092 10 S CA -0.677 57.543 58.200 0.033 0.000 0.980 10 S CB 1.766 64.978 63.200 0.021 0.000 1.048 10 S HN 0.742 nan 8.310 nan 0.000 0.483 11 L N 1.698 122.953 121.223 0.054 0.000 2.438 11 L HA 0.728 5.072 4.340 0.006 0.000 0.270 11 L C -0.628 176.283 176.870 0.068 0.000 0.972 11 L CA -0.118 54.753 54.840 0.052 0.000 0.831 11 L CB 2.177 44.264 42.059 0.047 0.000 1.273 11 L HN 0.893 nan 8.230 nan 0.000 0.405 12 S N 4.255 119.996 115.700 0.068 0.000 2.438 12 S HA 0.841 5.314 4.470 0.006 0.000 0.316 12 S C -1.040 173.606 174.600 0.078 0.000 1.084 12 S CA -0.344 57.913 58.200 0.096 0.000 1.107 12 S CB 0.851 64.121 63.200 0.118 0.000 0.981 12 S HN 0.642 nan 8.310 nan 0.000 0.466 13 V N 3.727 123.684 119.914 0.072 0.000 3.159 13 V HA 0.912 5.036 4.120 0.006 0.000 0.308 13 V C -0.295 175.821 176.094 0.038 0.000 1.190 13 V CA -0.495 61.832 62.300 0.045 0.000 1.037 13 V CB 2.250 34.087 31.823 0.023 0.000 1.060 13 V HN 1.083 nan 8.190 nan 0.000 0.437 14 A N 2.967 125.799 122.820 0.020 0.000 2.294 14 A HA 0.807 5.130 4.320 0.006 0.000 0.330 14 A C -0.324 177.258 177.584 -0.004 0.000 1.133 14 A CA -0.628 51.413 52.037 0.007 0.000 0.836 14 A CB 0.658 19.660 19.000 0.003 0.000 1.190 14 A HN 1.271 nan 8.150 nan 0.000 0.492 15 I N -0.555 120.010 120.570 -0.008 0.000 2.919 15 I HA 0.370 4.544 4.170 0.006 0.000 0.303 15 I C 1.282 177.386 176.117 -0.021 0.000 1.221 15 I CA 1.038 62.331 61.300 -0.012 0.000 1.444 15 I CB -0.970 37.023 38.000 -0.011 0.000 1.331 15 I HN 1.458 nan 8.210 nan 0.000 0.572 16 G N 2.724 111.505 108.800 -0.031 0.000 2.284 16 G HA2 -0.242 3.721 3.960 0.006 0.000 0.230 16 G HA3 -0.242 3.721 3.960 0.006 0.000 0.230 16 G C 0.248 175.116 174.900 -0.053 0.000 1.021 16 G CA 0.161 45.235 45.100 -0.042 0.000 0.619 16 G HN 0.812 nan 8.290 nan 0.000 0.510 17 E N 1.025 121.198 120.200 -0.045 0.000 2.392 17 E HA 0.398 4.751 4.350 0.006 0.000 0.259 17 E C 0.440 176.995 176.600 -0.075 0.000 1.108 17 E CA -0.255 56.115 56.400 -0.050 0.000 0.916 17 E CB 0.720 30.401 29.700 -0.031 0.000 0.989 17 E HN 0.296 nan 8.360 nan 0.000 0.432 18 K N 1.279 121.631 120.400 -0.080 0.000 2.298 18 K HA 0.185 4.509 4.320 0.006 0.000 0.280 18 K C -1.143 175.396 176.600 -0.102 0.000 1.032 18 K CA -0.244 55.978 56.287 -0.108 0.000 0.958 18 K CB 0.690 33.132 32.500 -0.097 0.000 0.978 18 K HN 0.186 nan 8.250 nan 0.000 0.472 19 V N 3.280 123.109 119.914 -0.141 0.000 2.448 19 V HA 0.287 4.411 4.120 0.006 0.000 0.295 19 V C -0.603 175.411 176.094 -0.133 0.000 1.025 19 V CA -0.679 61.550 62.300 -0.117 0.000 0.859 19 V CB 1.964 33.708 31.823 -0.132 0.000 0.988 19 V HN 0.834 nan 8.190 nan 0.000 0.431 20 T N 6.354 120.864 114.554 -0.073 0.000 2.840 20 T HA 0.665 5.019 4.350 0.006 0.000 0.287 20 T C -0.495 174.212 174.700 0.012 0.000 0.991 20 T CA -0.157 61.909 62.100 -0.057 0.000 0.964 20 T CB 0.929 69.771 68.868 -0.043 0.000 0.954 20 T HN 0.379 nan 8.240 nan 0.000 0.438 21 I N 2.659 123.260 120.570 0.051 0.000 2.474 21 I HA 0.586 4.760 4.170 0.006 0.000 0.294 21 I C 0.132 176.377 176.117 0.214 0.000 1.005 21 I CA -0.977 60.406 61.300 0.139 0.000 1.113 21 I CB 2.070 40.178 38.000 0.180 0.000 1.289 21 I HN 0.281 nan 8.210 nan 0.000 0.436 22 R N 4.653 125.314 120.500 0.269 0.000 2.670 22 R HA 0.725 5.069 4.340 0.006 0.000 0.289 22 R C -1.871 174.661 176.300 0.387 0.000 0.965 22 R CA -0.331 55.966 56.100 0.328 0.000 0.899 22 R CB 1.902 32.321 30.300 0.199 0.000 1.173 22 R HN 0.715 nan 8.270 nan 0.000 0.456 23 c N 5.337 124.215 118.600 0.463 0.000 2.431 23 c HA 0.565 5.138 4.570 0.006 0.000 0.321 23 c C -0.478 173.812 174.090 0.333 0.000 1.202 23 c CA -0.613 55.907 56.329 0.318 0.000 1.398 23 c CB 0.792 43.395 42.510 0.155 0.000 2.047 23 c HN 0.716 nan 8.230 nan 0.000 0.465 24 I N 3.695 124.399 120.570 0.223 0.000 2.389 24 I HA 0.359 4.533 4.170 0.006 0.000 0.288 24 I C 0.602 176.817 176.117 0.163 0.000 0.999 24 I CA 0.104 61.526 61.300 0.203 0.000 1.129 24 I CB 2.095 40.172 38.000 0.129 0.000 1.288 24 I HN 0.717 nan 8.210 nan 0.000 0.444 25 T N 0.838 115.514 114.554 0.204 0.000 2.909 25 T HA 0.170 4.524 4.350 0.006 0.000 0.286 25 T C 1.147 175.901 174.700 0.090 0.000 1.002 25 T CA -0.417 61.761 62.100 0.130 0.000 1.074 25 T CB 1.646 70.610 68.868 0.159 0.000 0.984 25 T HN 0.666 nan 8.240 nan 0.000 0.495 26 S N 1.082 116.815 115.700 0.055 0.000 2.453 26 S HA 0.077 4.551 4.470 0.006 0.000 0.231 26 S C 1.040 175.663 174.600 0.038 0.000 1.005 26 S CA 0.483 58.708 58.200 0.041 0.000 0.949 26 S CB -0.820 62.397 63.200 0.027 0.000 0.774 26 S HN 1.208 nan 8.310 nan 0.000 0.510 27 T N -1.194 113.385 114.554 0.041 0.000 2.901 27 T HA 0.399 4.753 4.350 0.006 0.000 0.293 27 T C -1.151 173.579 174.700 0.050 0.000 1.084 27 T CA -0.874 61.248 62.100 0.035 0.000 1.008 27 T CB 1.600 70.480 68.868 0.019 0.000 1.170 27 T HN 0.043 nan 8.240 nan 0.000 0.509 28 D N 0.570 120.996 120.400 0.044 0.000 2.472 28 D HA 0.043 4.687 4.640 0.006 0.000 0.248 28 D C 0.039 176.357 176.300 0.030 0.000 1.174 28 D CA -0.075 53.953 54.000 0.047 0.000 0.883 28 D CB 0.559 41.387 40.800 0.047 0.000 1.149 28 D HN 0.474 nan 8.370 nan 0.000 0.488 29 I N 3.366 123.967 120.570 0.051 0.000 4.082 29 I HA -0.008 4.166 4.170 0.006 0.000 0.337 29 I C 0.597 176.662 176.117 -0.087 0.000 1.352 29 I CA 0.056 61.355 61.300 -0.001 0.000 1.097 29 I CB -0.077 37.922 38.000 -0.001 0.000 1.048 29 I HN 0.451 nan 8.210 nan 0.000 0.393 30 D N 1.070 121.336 120.400 -0.223 0.000 4.084 30 D HA -0.252 4.392 4.640 0.006 0.000 0.147 30 D C 0.612 176.508 176.300 -0.673 0.000 0.905 30 D CA 1.710 55.293 54.000 -0.695 0.000 1.071 30 D CB -0.886 39.722 40.800 -0.319 0.000 0.563 30 D HN 0.406 nan 8.370 nan 0.000 0.588 31 D N 0.512 120.710 120.400 -0.336 0.000 2.535 31 D HA 0.062 4.706 4.640 0.006 0.000 0.229 31 D C -0.441 175.851 176.300 -0.013 0.000 1.238 31 D CA -0.089 53.919 54.000 0.014 0.000 0.824 31 D CB -0.219 40.694 40.800 0.190 0.000 1.045 31 D HN 0.137 nan 8.370 nan 0.000 0.500 32 D N 1.504 121.835 120.400 -0.115 0.000 2.885 32 D HA 0.094 4.738 4.640 0.006 0.000 0.234 32 D C -0.249 175.886 176.300 -0.274 0.000 1.129 32 D CA 0.062 53.979 54.000 -0.138 0.000 0.991 32 D CB 0.056 40.784 40.800 -0.120 0.000 1.137 32 D HN 0.227 nan 8.370 nan 0.000 0.459 33 M N 1.450 120.855 119.600 -0.325 0.000 2.383 33 M HA 0.306 4.789 4.480 0.006 0.000 0.325 33 M C -1.257 174.897 176.300 -0.243 0.000 1.092 33 M CA -0.589 54.409 55.300 -0.503 0.000 0.961 33 M CB 1.431 33.487 32.600 -0.907 0.000 1.672 33 M HN -0.164 nan 8.290 nan 0.000 0.438 34 N N 3.125 121.631 118.700 -0.322 0.000 2.265 34 N HA 0.539 5.283 4.740 0.006 0.000 0.300 34 N C -1.925 173.367 175.510 -0.363 0.000 1.148 34 N CA -0.291 52.690 53.050 -0.115 0.000 0.772 34 N CB 1.654 40.208 38.487 0.111 0.000 1.434 34 N HN 0.645 nan 8.380 nan 0.000 0.481 35 W N 0.673 121.918 121.300 -0.093 0.000 2.819 35 W HA 0.497 5.160 4.660 0.006 0.000 0.337 35 W C -0.859 175.500 176.519 -0.267 0.000 1.077 35 W CA -0.495 56.781 57.345 -0.115 0.000 1.226 35 W CB 0.972 30.339 29.460 -0.155 0.000 1.419 35 W HN 0.377 nan 8.180 nan 0.000 0.502 36 Y N 0.901 121.374 120.300 0.289 0.000 2.536 36 Y HA 0.433 4.987 4.550 0.006 0.000 0.347 36 Y C -0.097 175.705 175.900 -0.162 0.000 1.000 36 Y CA -1.368 56.832 58.100 0.167 0.000 1.051 36 Y CB 2.291 40.885 38.460 0.223 0.000 1.259 36 Y HN 0.306 nan 8.280 nan 0.000 0.468 37 Q N 2.419 122.030 119.800 -0.315 0.000 2.337 37 Q HA 0.413 4.757 4.340 0.006 0.000 0.266 37 Q C -1.635 174.149 176.000 -0.360 0.000 1.023 37 Q CA -0.881 54.445 55.803 -0.795 0.000 0.829 37 Q CB 2.085 29.971 28.738 -1.419 0.000 1.306 37 Q HN 0.817 nan 8.270 nan 0.000 0.449 38 Q N 3.642 123.233 119.800 -0.348 0.000 2.294 38 Q HA 0.321 4.665 4.340 0.006 0.000 0.264 38 Q C -1.294 174.628 176.000 -0.129 0.000 0.992 38 Q CA -0.747 54.978 55.803 -0.130 0.000 0.747 38 Q CB 1.325 30.078 28.738 0.024 0.000 1.262 38 Q HN 0.438 nan 8.270 nan 0.000 0.452 39 K N 3.439 123.790 120.400 -0.080 0.000 2.126 39 K HA 0.420 4.744 4.320 0.006 0.000 0.257 39 K C -2.474 174.113 176.600 -0.023 0.000 1.007 39 K CA -1.867 54.393 56.287 -0.045 0.000 0.928 39 K CB 0.622 33.112 32.500 -0.015 0.000 1.013 39 K HN 0.494 nan 8.250 nan 0.000 0.473 40 P HA -0.025 nan 4.420 nan 0.000 0.265 40 P C 0.744 178.041 177.300 -0.005 0.000 1.193 40 P CA 0.905 64.003 63.100 -0.004 0.000 0.765 40 P CB 0.425 32.125 31.700 -0.000 0.000 0.823 41 G N 2.123 110.920 108.800 -0.006 0.000 2.458 41 G HA2 -0.249 3.714 3.960 0.006 0.000 0.237 41 G HA3 -0.249 3.714 3.960 0.006 0.000 0.237 41 G C 0.105 174.997 174.900 -0.012 0.000 1.113 41 G CA -0.050 45.045 45.100 -0.008 0.000 0.655 41 G HN 0.583 nan 8.290 nan 0.000 0.513 42 E N 2.359 122.553 120.200 -0.010 0.000 2.312 42 E HA 0.507 4.860 4.350 0.006 0.000 0.259 42 E C -2.193 174.396 176.600 -0.020 0.000 1.122 42 E CA -1.602 54.792 56.400 -0.009 0.000 0.922 42 E CB 1.184 30.886 29.700 0.003 0.000 1.109 42 E HN 0.347 nan 8.360 nan 0.000 0.442 43 P HA 0.246 nan 4.420 nan 0.000 0.278 43 P C -2.608 174.680 177.300 -0.021 0.000 1.266 43 P CA -1.652 61.424 63.100 -0.040 0.000 0.807 43 P CB -0.248 31.430 31.700 -0.036 0.000 1.094 44 P HA 0.176 nan 4.420 nan 0.000 0.267 44 P C -0.386 177.003 177.300 0.148 0.000 1.200 44 P CA 0.404 63.510 63.100 0.009 0.000 0.772 44 P CB 0.305 31.914 31.700 -0.151 0.000 0.855 45 K N 3.211 123.766 120.400 0.258 0.000 2.502 45 K HA 0.313 4.637 4.320 0.006 0.000 0.254 45 K C -0.961 175.996 176.600 0.596 0.000 0.947 45 K CA -0.654 55.855 56.287 0.371 0.000 0.834 45 K CB 0.579 33.269 32.500 0.317 0.000 1.112 45 K HN 0.345 nan 8.250 nan 0.000 0.427 46 F N 5.313 125.501 119.950 0.396 0.000 2.557 46 F HA -0.016 4.515 4.527 0.006 0.000 0.384 46 F C -0.098 175.865 175.800 0.272 0.000 1.057 46 F CA -0.175 57.924 58.000 0.164 0.000 1.169 46 F CB 0.358 39.438 39.000 0.134 0.000 1.070 46 F HN 0.674 nan 8.300 nan 0.000 0.554 47 F N 5.236 125.065 119.950 -0.202 0.000 2.453 47 F HA 0.360 4.890 4.527 0.006 0.000 0.284 47 F C 0.394 176.005 175.800 -0.316 0.000 1.065 47 F CA 0.083 57.956 58.000 -0.213 0.000 1.411 47 F CB 0.182 39.154 39.000 -0.047 0.000 1.131 47 F HN 0.102 nan 8.300 nan 0.000 0.582 48 I N -0.101 120.380 120.570 -0.149 0.000 2.569 48 I HA 0.243 4.417 4.170 0.006 0.000 0.290 48 I C -0.230 175.729 176.117 -0.264 0.000 1.088 48 I CA -0.647 60.573 61.300 -0.133 0.000 1.047 48 I CB 1.988 40.139 38.000 0.251 0.000 1.237 48 I HN -0.096 nan 8.210 nan 0.000 0.421 49 S N 3.481 119.001 115.700 -0.300 0.000 2.745 49 S HA 0.486 4.960 4.470 0.006 0.000 0.292 49 S C -0.148 174.503 174.600 0.086 0.000 1.127 49 S CA -0.926 57.263 58.200 -0.018 0.000 1.007 49 S CB 0.740 63.975 63.200 0.059 0.000 1.165 49 S HN 0.565 nan 8.310 nan 0.000 0.544 50 E N 0.126 120.395 120.200 0.114 0.000 2.568 50 E HA 0.311 4.665 4.350 0.006 0.000 0.262 50 E C 1.011 177.667 176.600 0.094 0.000 0.961 50 E CA 1.007 57.455 56.400 0.079 0.000 0.945 50 E CB -0.259 29.479 29.700 0.063 0.000 0.924 50 E HN 1.118 nan 8.360 nan 0.000 0.467 51 G N 3.427 112.299 108.800 0.120 0.000 2.147 51 G HA2 -0.401 3.563 3.960 0.006 0.000 0.244 51 G HA3 -0.401 3.563 3.960 0.006 0.000 0.244 51 G C 0.199 175.187 174.900 0.146 0.000 1.005 51 G CA 0.236 45.423 45.100 0.145 0.000 0.713 51 G HN 0.878 nan 8.290 nan 0.000 0.515 52 N N -0.781 118.023 118.700 0.174 0.000 2.708 52 N HA -0.210 4.534 4.740 0.006 0.000 0.249 52 N C 0.470 176.040 175.510 0.101 0.000 1.097 52 N CA 1.093 54.249 53.050 0.177 0.000 0.710 52 N CB -1.142 37.461 38.487 0.193 0.000 1.032 52 N HN 1.110 nan 8.380 nan 0.000 0.551 53 T N -1.346 113.247 114.554 0.064 0.000 2.743 53 T HA 0.417 4.771 4.350 0.006 0.000 0.293 53 T C 0.516 175.195 174.700 -0.035 0.000 0.945 53 T CA -0.802 61.308 62.100 0.017 0.000 1.030 53 T CB 1.473 70.349 68.868 0.012 0.000 0.912 53 T HN 0.182 nan 8.240 nan 0.000 0.483 54 L N 2.841 124.042 121.223 -0.036 0.000 2.499 54 L HA 0.215 4.559 4.340 0.006 0.000 0.273 54 L C 1.049 177.834 176.870 -0.143 0.000 1.195 54 L CA -0.414 54.380 54.840 -0.078 0.000 0.882 54 L CB 0.476 42.503 42.059 -0.053 0.000 1.133 54 L HN 0.609 nan 8.230 nan 0.000 0.483 55 R N 6.447 126.802 120.500 -0.241 0.000 2.641 55 R HA 0.237 4.581 4.340 0.006 0.000 0.269 55 R C -2.264 173.929 176.300 -0.179 0.000 1.074 55 R CA -1.440 54.507 56.100 -0.255 0.000 1.133 55 R CB 0.305 30.378 30.300 -0.379 0.000 1.029 55 R HN 0.273 nan 8.270 nan 0.000 0.488 56 P HA 0.123 nan 4.420 nan 0.000 0.271 56 P C -0.007 177.228 177.300 -0.109 0.000 1.220 56 P CA 0.447 63.495 63.100 -0.088 0.000 0.768 56 P CB 1.014 32.686 31.700 -0.046 0.000 0.848 57 G N 1.643 110.378 108.800 -0.109 0.000 2.213 57 G HA2 -0.181 3.782 3.960 0.006 0.000 0.226 57 G HA3 -0.181 3.782 3.960 0.006 0.000 0.226 57 G C -0.133 174.655 174.900 -0.185 0.000 0.992 57 G CA -0.154 44.877 45.100 -0.115 0.000 0.632 57 G HN 0.530 nan 8.290 nan 0.000 0.511 58 V N 2.654 122.404 119.914 -0.274 0.000 2.498 58 V HA 0.457 4.581 4.120 0.006 0.000 0.279 58 V C -1.303 174.715 176.094 -0.128 0.000 1.048 58 V CA -1.376 60.678 62.300 -0.409 0.000 0.967 58 V CB 1.178 32.595 31.823 -0.676 0.000 0.988 58 V HN 0.152 nan 8.190 nan 0.000 0.473 59 P HA 0.013 nan 4.420 nan 0.000 0.265 59 P C 0.940 178.335 177.300 0.158 0.000 1.187 59 P CA 0.198 63.383 63.100 0.141 0.000 0.766 59 P CB 0.461 32.320 31.700 0.265 0.000 0.820 60 S N 3.097 118.831 115.700 0.056 0.000 2.469 60 S HA -0.206 4.268 4.470 0.006 0.000 0.238 60 S C 1.443 176.031 174.600 -0.020 0.000 0.998 60 S CA 0.669 58.879 58.200 0.016 0.000 0.957 60 S CB -0.715 62.477 63.200 -0.013 0.000 0.764 60 S HN 0.581 nan 8.310 nan 0.000 0.514 61 R N -0.138 120.329 120.500 -0.056 0.000 2.328 61 R HA 0.156 4.500 4.340 0.006 0.000 0.207 61 R C -0.464 175.596 176.300 -0.400 0.000 1.056 61 R CA 0.331 56.294 56.100 -0.229 0.000 1.016 61 R CB -0.548 29.572 30.300 -0.300 0.000 0.872 61 R HN 0.401 nan 8.270 nan 0.000 0.471 62 F N 1.360 121.231 119.950 -0.132 0.000 2.425 62 F HA 0.427 4.958 4.527 0.006 0.000 0.331 62 F C 0.406 176.045 175.800 -0.269 0.000 1.085 62 F CA -0.243 57.618 58.000 -0.233 0.000 1.028 62 F CB 1.912 40.898 39.000 -0.022 0.000 1.177 62 F HN 0.127 nan 8.300 nan 0.000 0.487 63 S N 0.473 116.003 115.700 -0.283 0.000 2.578 63 S HA 0.759 5.232 4.470 0.006 0.000 0.272 63 S C -1.157 173.248 174.600 -0.325 0.000 1.145 63 S CA -0.842 57.232 58.200 -0.209 0.000 0.835 63 S CB 1.373 64.480 63.200 -0.154 0.000 1.104 63 S HN 0.863 nan 8.310 nan 0.000 0.458 64 S N 0.383 116.011 115.700 -0.120 0.000 2.627 64 S HA 0.923 5.397 4.470 0.006 0.000 0.283 64 S C -0.578 174.073 174.600 0.085 0.000 1.127 64 S CA -0.494 57.676 58.200 -0.049 0.000 0.863 64 S CB 1.573 64.816 63.200 0.073 0.000 1.121 64 S HN 1.579 nan 8.310 nan 0.000 0.479 65 S N -0.592 115.207 115.700 0.166 0.000 2.685 65 S HA 0.940 5.414 4.470 0.006 0.000 0.282 65 S C -0.332 174.427 174.600 0.266 0.000 1.159 65 S CA 0.264 58.568 58.200 0.172 0.000 0.833 65 S CB 1.034 64.280 63.200 0.077 0.000 1.151 65 S HN 2.602 nan 8.310 nan 0.000 0.485 66 G N 0.612 109.520 108.800 0.180 0.000 2.592 66 G HA2 0.245 4.209 3.960 0.006 0.000 0.685 66 G HA3 0.245 4.209 3.960 0.006 0.000 0.685 66 G C -1.734 173.248 174.900 0.137 0.000 1.278 66 G CA -0.370 44.746 45.100 0.027 0.000 0.822 66 G HN 1.357 nan 8.290 nan 0.000 0.652 67 Y N 1.208 121.372 120.300 -0.226 0.000 2.390 67 Y HA 0.567 5.121 4.550 0.006 0.000 0.324 67 Y C 0.855 176.667 175.900 -0.147 0.000 1.151 67 Y CA 1.186 59.276 58.100 -0.018 0.000 1.053 67 Y CB 1.360 39.844 38.460 0.040 0.000 1.277 67 Y HN 2.467 nan 8.280 nan 0.000 0.432 68 G N 2.930 111.626 108.800 -0.174 0.000 3.146 68 G HA2 -0.256 3.707 3.960 0.006 0.000 0.242 68 G HA3 -0.256 3.707 3.960 0.006 0.000 0.242 68 G C 0.632 175.531 174.900 -0.002 0.000 1.853 68 G CA 0.769 45.847 45.100 -0.036 0.000 1.465 68 G HN 1.415 nan 8.290 nan 0.000 0.537 69 T N -2.534 111.924 114.554 -0.160 0.000 3.028 69 T HA 0.399 4.753 4.350 0.006 0.000 0.262 69 T C -0.079 174.546 174.700 -0.126 0.000 0.916 69 T CA 1.230 63.332 62.100 0.002 0.000 0.873 69 T CB 1.017 69.906 68.868 0.035 0.000 1.232 69 T HN 0.600 nan 8.240 nan 0.000 0.529 70 D N 0.931 121.071 120.400 -0.433 0.000 2.427 70 D HA 0.513 5.157 4.640 0.006 0.000 0.226 70 D C -1.411 174.571 176.300 -0.531 0.000 1.076 70 D CA -0.721 53.108 54.000 -0.285 0.000 0.849 70 D CB 0.189 40.901 40.800 -0.147 0.000 1.052 70 D HN 0.231 nan 8.370 nan 0.000 0.515 71 F N 2.341 122.401 119.950 0.182 0.000 2.495 71 F HA 0.528 5.059 4.527 0.006 0.000 0.327 71 F C -0.021 175.990 175.800 0.352 0.000 1.103 71 F CA -1.080 57.090 58.000 0.283 0.000 0.949 71 F CB 1.916 41.125 39.000 0.348 0.000 1.142 71 F HN -0.046 nan 8.300 nan 0.000 0.457 72 V N 3.780 123.948 119.914 0.424 0.000 2.487 72 V HA 0.379 4.503 4.120 0.006 0.000 0.298 72 V C -1.144 174.972 176.094 0.036 0.000 1.028 72 V CA -0.928 61.506 62.300 0.223 0.000 0.860 72 V CB 1.882 33.759 31.823 0.090 0.000 0.991 72 V HN 0.613 nan 8.190 nan 0.000 0.427 73 F N 4.655 124.341 119.950 -0.440 0.000 2.444 73 F HA 0.783 5.314 4.527 0.006 0.000 0.342 73 F C 0.202 175.735 175.800 -0.446 0.000 1.121 73 F CA -0.019 57.484 58.000 -0.828 0.000 0.997 73 F CB 1.830 39.649 39.000 -1.969 0.000 1.130 73 F HN 0.600 nan 8.300 nan 0.000 0.454 74 T N 4.585 118.609 114.554 -0.882 0.000 2.909 74 T HA 0.676 5.030 4.350 0.006 0.000 0.299 74 T C -0.934 173.306 174.700 -0.768 0.000 1.073 74 T CA -0.772 60.952 62.100 -0.626 0.000 0.999 74 T CB 1.580 70.236 68.868 -0.353 0.000 1.098 74 T HN 0.524 nan 8.240 nan 0.000 0.477 75 I N 2.678 122.908 120.570 -0.568 0.000 2.382 75 I HA 0.321 4.495 4.170 0.006 0.000 0.285 75 I C 1.297 177.162 176.117 -0.420 0.000 1.007 75 I CA -0.797 60.125 61.300 -0.629 0.000 1.142 75 I CB 1.786 39.446 38.000 -0.567 0.000 1.289 75 I HN 0.785 nan 8.210 nan 0.000 0.453 76 E N 5.419 125.385 120.200 -0.390 0.000 2.065 76 E HA -0.216 4.137 4.350 0.006 0.000 0.201 76 E C 0.013 176.490 176.600 -0.205 0.000 1.016 76 E CA 1.847 58.095 56.400 -0.254 0.000 0.818 76 E CB 0.094 29.663 29.700 -0.218 0.000 0.749 76 E HN 0.809 nan 8.360 nan 0.000 0.453 77 N N -1.139 117.430 118.700 -0.219 0.000 2.629 77 N HA 0.136 4.880 4.740 0.006 0.000 0.277 77 N C -0.785 174.634 175.510 -0.152 0.000 1.188 77 N CA -0.434 52.525 53.050 -0.153 0.000 0.835 77 N CB 0.791 39.212 38.487 -0.110 0.000 1.420 77 N HN 0.007 nan 8.380 nan 0.000 0.542 78 M N 3.791 123.315 119.600 -0.127 0.000 2.327 78 M HA 0.135 4.619 4.480 0.006 0.000 0.353 78 M C -1.319 174.963 176.300 -0.030 0.000 1.539 78 M CA 0.292 55.544 55.300 -0.080 0.000 1.039 78 M CB 0.368 32.943 32.600 -0.043 0.000 1.967 78 M HN 0.569 nan 8.290 nan 0.000 0.459 79 L N 3.550 124.776 121.223 0.005 0.000 2.335 79 L HA 0.429 4.773 4.340 0.006 0.000 0.268 79 L C 1.357 178.264 176.870 0.061 0.000 1.016 79 L CA -0.940 53.918 54.840 0.031 0.000 0.805 79 L CB 1.593 43.679 42.059 0.046 0.000 1.311 79 L HN 0.852 nan 8.230 nan 0.000 0.456 80 S N -0.086 115.645 115.700 0.051 0.000 2.368 80 S HA -0.172 4.302 4.470 0.006 0.000 0.225 80 S C 1.450 176.099 174.600 0.082 0.000 1.030 80 S CA 1.700 59.931 58.200 0.051 0.000 0.999 80 S CB -0.292 62.927 63.200 0.031 0.000 0.844 80 S HN 0.789 nan 8.310 nan 0.000 0.459 81 E N 1.028 121.290 120.200 0.103 0.000 2.472 81 E HA -0.143 4.211 4.350 0.006 0.000 0.200 81 E C 0.227 176.950 176.600 0.206 0.000 1.046 81 E CA 0.952 57.432 56.400 0.134 0.000 0.871 81 E CB -0.199 29.584 29.700 0.139 0.000 0.806 81 E HN 0.383 nan 8.360 nan 0.000 0.533 82 D N 1.103 121.648 120.400 0.242 0.000 2.350 82 D HA 0.037 4.681 4.640 0.006 0.000 0.213 82 D C 0.210 176.714 176.300 0.340 0.000 1.031 82 D CA 0.123 54.351 54.000 0.381 0.000 0.861 82 D CB 0.535 41.563 40.800 0.382 0.000 0.926 82 D HN 0.011 nan 8.370 nan 0.000 0.520 83 V N 1.583 121.620 119.914 0.205 0.000 2.409 83 V HA 0.407 4.531 4.120 0.006 0.000 0.270 83 V C 0.600 176.771 176.094 0.129 0.000 1.019 83 V CA 0.155 62.556 62.300 0.168 0.000 1.066 83 V CB -0.166 31.715 31.823 0.096 0.000 1.021 83 V HN 0.200 nan 8.190 nan 0.000 0.476 84 A N 4.682 127.592 122.820 0.151 0.000 2.506 84 A HA 0.711 5.035 4.320 0.006 0.000 0.305 84 A C -1.659 175.873 177.584 -0.086 0.000 1.166 84 A CA -0.778 51.230 52.037 -0.048 0.000 0.638 84 A CB 0.999 19.848 19.000 -0.252 0.000 1.336 84 A HN 0.536 nan 8.150 nan 0.000 0.493 85 D N 0.012 120.252 120.400 -0.268 0.000 2.168 85 D HA 0.633 5.277 4.640 0.006 0.000 0.246 85 D C -1.531 174.431 176.300 -0.563 0.000 1.050 85 D CA 0.678 54.507 54.000 -0.287 0.000 0.857 85 D CB 0.854 41.506 40.800 -0.247 0.000 1.169 85 D HN 0.319 nan 8.370 nan 0.000 0.453 86 Y N 1.203 121.293 120.300 -0.350 0.000 2.393 86 Y HA 0.484 5.038 4.550 0.006 0.000 0.341 86 Y C -0.646 175.046 175.900 -0.348 0.000 0.988 86 Y CA -0.775 57.162 58.100 -0.271 0.000 1.078 86 Y CB 1.238 39.577 38.460 -0.201 0.000 1.203 86 Y HN 0.278 nan 8.280 nan 0.000 0.453 87 Y N 1.204 121.619 120.300 0.191 0.000 2.477 87 Y HA 0.567 5.121 4.550 0.006 0.000 0.347 87 Y C -0.225 175.747 175.900 0.120 0.000 0.981 87 Y CA -1.505 56.699 58.100 0.174 0.000 1.033 87 Y CB 1.613 40.163 38.460 0.150 0.000 1.245 87 Y HN 0.752 nan 8.280 nan 0.000 0.455 88 c N 2.509 121.112 118.600 0.005 0.000 2.391 88 c HA 0.919 5.493 4.570 0.006 0.000 0.339 88 c C -0.842 173.099 174.090 -0.249 0.000 1.205 88 c CA -1.055 54.916 56.329 -0.596 0.000 1.937 88 c CB 0.534 42.250 42.510 -1.323 0.000 2.341 88 c HN 0.837 nan 8.230 nan 0.000 0.516 89 L N 3.199 124.213 121.223 -0.348 0.000 2.410 89 L HA 0.633 4.977 4.340 0.006 0.000 0.270 89 L C -0.498 176.122 176.870 -0.416 0.000 0.983 89 L CA -0.178 54.404 54.840 -0.429 0.000 0.822 89 L CB 1.968 43.742 42.059 -0.475 0.000 1.285 89 L HN 0.953 nan 8.230 nan 0.000 0.409 90 Q N 2.365 121.928 119.800 -0.395 0.000 2.278 90 Q HA 0.598 4.941 4.340 0.006 0.000 0.257 90 Q C -0.454 175.381 176.000 -0.275 0.000 0.928 90 Q CA 0.094 55.698 55.803 -0.333 0.000 0.932 90 Q CB 1.574 30.149 28.738 -0.272 0.000 1.221 90 Q HN 0.602 nan 8.270 nan 0.000 0.434 91 S N 0.423 115.992 115.700 -0.219 0.000 2.592 91 S HA 0.200 4.674 4.470 0.006 0.000 0.243 91 S C -0.328 174.201 174.600 -0.118 0.000 1.160 91 S CA -0.333 57.768 58.200 -0.165 0.000 1.145 91 S CB 0.197 63.318 63.200 -0.132 0.000 0.909 91 S HN 0.710 nan 8.310 nan 0.000 0.487 92 D N 2.138 122.467 120.400 -0.119 0.000 2.394 92 D HA 0.114 4.758 4.640 0.006 0.000 0.226 92 D C 0.642 176.903 176.300 -0.066 0.000 0.990 92 D CA 1.194 55.144 54.000 -0.084 0.000 0.902 92 D CB 0.778 41.526 40.800 -0.086 0.000 1.038 92 D HN 0.592 nan 8.370 nan 0.000 0.499 93 T N -1.519 112.991 114.554 -0.074 0.000 2.923 93 T HA 0.462 4.815 4.350 0.006 0.000 0.311 93 T C -0.651 174.010 174.700 -0.065 0.000 1.183 93 T CA -1.072 60.994 62.100 -0.057 0.000 1.020 93 T CB 1.299 70.141 68.868 -0.043 0.000 1.165 93 T HN -0.157 nan 8.240 nan 0.000 0.482 94 L N 3.256 124.447 121.223 -0.053 0.000 2.417 94 L HA 0.496 4.840 4.340 0.006 0.000 0.268 94 L C -1.563 175.280 176.870 -0.045 0.000 1.158 94 L CA -1.785 53.023 54.840 -0.053 0.000 0.819 94 L CB -0.146 41.888 42.059 -0.042 0.000 1.112 94 L HN 0.678 nan 8.230 nan 0.000 0.458 95 P HA 0.185 nan 4.420 nan 0.000 0.282 95 P C -0.726 176.524 177.300 -0.084 0.000 1.249 95 P CA -0.838 62.230 63.100 -0.054 0.000 0.806 95 P CB 1.045 32.723 31.700 -0.037 0.000 0.984 96 L N 2.735 123.892 121.223 -0.110 0.000 2.499 96 L HA 0.147 4.491 4.340 0.006 0.000 0.273 96 L C 1.156 177.908 176.870 -0.197 0.000 1.195 96 L CA 1.157 55.880 54.840 -0.195 0.000 0.882 96 L CB -0.697 41.217 42.059 -0.242 0.000 1.133 96 L HN 0.606 nan 8.230 nan 0.000 0.483 97 T N 0.495 114.900 114.554 -0.248 0.000 2.861 97 T HA 0.657 5.011 4.350 0.006 0.000 0.287 97 T C -0.302 174.252 174.700 -0.243 0.000 1.003 97 T CA -0.669 61.341 62.100 -0.150 0.000 0.977 97 T CB 1.266 70.091 68.868 -0.072 0.000 0.996 97 T HN 0.090 nan 8.240 nan 0.000 0.448 98 F N 0.909 120.795 119.950 -0.107 0.000 2.411 98 F HA 0.713 5.244 4.527 0.007 0.000 0.324 98 F C 1.434 177.205 175.800 -0.049 0.000 1.086 98 F CA -0.339 57.599 58.000 -0.104 0.000 1.028 98 F CB 0.923 39.828 39.000 -0.158 0.000 1.284 98 F HN 0.952 nan 8.300 nan 0.000 0.501 99 G N -0.404 108.528 108.800 0.220 0.000 2.580 99 G HA2 0.255 4.219 3.960 0.006 0.000 0.278 99 G HA3 0.255 4.219 3.960 0.006 0.000 0.278 99 G C 0.438 175.485 174.900 0.245 0.000 1.212 99 G CA -0.442 44.754 45.100 0.159 0.000 0.939 99 G HN 0.586 nan 8.290 nan 0.000 0.513 100 S N -0.861 114.948 115.700 0.182 0.000 2.561 100 S HA 0.336 4.810 4.470 0.006 0.000 0.225 100 S C 1.169 175.899 174.600 0.216 0.000 0.977 100 S CA 1.116 59.425 58.200 0.182 0.000 0.926 100 S CB -0.733 62.533 63.200 0.109 0.000 0.769 100 S HN 1.825 nan 8.310 nan 0.000 0.533 101 G N -0.062 108.830 108.800 0.153 0.000 2.699 101 G HA2 -0.128 3.835 3.960 0.006 0.000 0.686 101 G HA3 -0.128 3.835 3.960 0.006 0.000 0.686 101 G C -0.643 174.191 174.900 -0.111 0.000 1.301 101 G CA -0.561 44.410 45.100 -0.215 0.000 0.816 101 G HN 0.217 nan 8.290 nan 0.000 0.595 102 T N 1.104 115.566 114.554 -0.153 0.000 2.890 102 T HA 0.516 4.869 4.350 0.006 0.000 0.295 102 T C -0.009 174.687 174.700 -0.006 0.000 0.993 102 T CA -0.570 61.525 62.100 -0.009 0.000 0.979 102 T CB 1.552 70.469 68.868 0.081 0.000 0.967 102 T HN 0.701 nan 8.240 nan 0.000 0.441 103 K N 4.288 124.691 120.400 0.005 0.000 2.253 103 K HA 0.507 4.831 4.320 0.006 0.000 0.277 103 K C -0.495 176.153 176.600 0.081 0.000 1.053 103 K CA -0.586 55.718 56.287 0.028 0.000 0.892 103 K CB 0.435 32.946 32.500 0.018 0.000 1.102 103 K HN 0.514 nan 8.250 nan 0.000 0.469 104 L N 3.599 124.896 121.223 0.125 0.000 2.350 104 L HA 0.337 4.681 4.340 0.006 0.000 0.275 104 L C 0.153 177.099 176.870 0.127 0.000 1.099 104 L CA -0.234 54.687 54.840 0.136 0.000 0.808 104 L CB 1.235 43.409 42.059 0.192 0.000 1.149 104 L HN 0.721 nan 8.230 nan 0.000 0.442 105 E N 3.207 123.485 120.200 0.130 0.000 2.266 105 E HA 0.337 4.691 4.350 0.006 0.000 0.268 105 E C -1.170 175.513 176.600 0.139 0.000 0.879 105 E CA -0.894 55.604 56.400 0.164 0.000 0.762 105 E CB 2.014 31.851 29.700 0.228 0.000 1.199 105 E HN 0.349 nan 8.360 nan 0.000 0.422 106 I N 4.118 124.755 120.570 0.112 0.000 2.379 106 I HA 0.084 4.257 4.170 0.006 0.000 0.290 106 I C 0.431 176.571 176.117 0.038 0.000 1.063 106 I CA 0.076 61.405 61.300 0.049 0.000 1.351 106 I CB 0.658 38.651 38.000 -0.012 0.000 1.410 106 I HN 0.545 nan 8.210 nan 0.000 0.505 107 K N 8.162 128.590 120.400 0.047 0.000 2.349 107 K HA 0.329 4.653 4.320 0.006 0.000 0.288 107 K C -0.200 176.338 176.600 -0.103 0.000 1.058 107 K CA -0.372 55.951 56.287 0.060 0.000 0.953 107 K CB 0.656 33.216 32.500 0.100 0.000 0.997 107 K HN 0.672 nan 8.250 nan 0.000 0.477 108 R N 2.489 122.778 120.500 -0.352 0.000 2.922 108 R HA 0.603 4.947 4.340 0.006 0.000 0.256 108 R C -1.240 174.929 176.300 -0.219 0.000 1.138 108 R CA -0.817 55.087 56.100 -0.327 0.000 0.995 108 R CB 0.295 30.344 30.300 -0.418 0.000 1.226 108 R HN 0.421 nan 8.270 nan 0.000 0.481 109 A N 0.963 123.728 122.820 -0.093 0.000 2.483 109 A HA 0.197 4.521 4.320 0.006 0.000 0.238 109 A C -0.625 177.043 177.584 0.139 0.000 1.070 109 A CA -0.037 52.019 52.037 0.033 0.000 0.770 109 A CB -0.422 18.595 19.000 0.029 0.000 1.008 109 A HN 0.693 nan 8.150 nan 0.000 0.497 110 D N 0.121 120.660 120.400 0.232 0.000 2.390 110 D HA 0.453 5.097 4.640 0.006 0.000 0.236 110 D C 0.163 176.637 176.300 0.290 0.000 1.189 110 D CA 1.751 55.954 54.000 0.337 0.000 0.887 110 D CB 0.608 41.535 40.800 0.211 0.000 1.198 110 D HN 0.865 nan 8.370 nan 0.000 0.444 111 A N 0.398 123.449 122.820 0.385 0.000 2.491 111 A HA 0.656 4.980 4.320 0.006 0.000 0.293 111 A C -0.689 177.112 177.584 0.363 0.000 1.047 111 A CA -0.584 51.637 52.037 0.307 0.000 0.735 111 A CB 1.137 20.292 19.000 0.257 0.000 1.281 111 A HN 0.571 nan 8.150 nan 0.000 0.398 112 A N 3.634 126.613 122.820 0.266 0.000 2.386 112 A HA 0.753 5.077 4.320 0.006 0.000 0.248 112 A C -2.266 175.408 177.584 0.150 0.000 1.082 112 A CA -1.240 50.931 52.037 0.223 0.000 0.789 112 A CB -0.227 18.869 19.000 0.160 0.000 1.025 112 A HN 0.588 nan 8.150 nan 0.000 0.490 113 P HA 0.201 nan 4.420 nan 0.000 0.285 113 P C -0.610 176.732 177.300 0.071 0.000 1.259 113 P CA -0.030 63.123 63.100 0.088 0.000 0.794 113 P CB 0.859 32.420 31.700 -0.232 0.000 0.940 114 T N 2.808 117.433 114.554 0.118 0.000 2.863 114 T HA 0.220 4.573 4.350 0.006 0.000 0.299 114 T C 0.466 175.213 174.700 0.078 0.000 0.973 114 T CA -0.203 61.947 62.100 0.083 0.000 0.994 114 T CB -0.276 68.645 68.868 0.088 0.000 0.961 114 T HN 0.110 nan 8.240 nan 0.000 0.552 115 V N 4.070 124.002 119.914 0.030 0.000 2.607 115 V HA 0.649 4.772 4.120 0.006 0.000 0.289 115 V C 0.407 176.496 176.094 -0.009 0.000 1.053 115 V CA -0.567 61.738 62.300 0.008 0.000 0.996 115 V CB 1.325 33.114 31.823 -0.055 0.000 0.995 115 V HN 0.994 nan 8.190 nan 0.000 0.476 116 S N 4.688 120.380 115.700 -0.014 0.000 2.536 116 S HA 0.737 5.211 4.470 0.006 0.000 0.271 116 S C -1.103 173.331 174.600 -0.276 0.000 1.134 116 S CA -0.670 57.445 58.200 -0.142 0.000 0.897 116 S CB 1.741 64.873 63.200 -0.114 0.000 1.094 116 S HN 0.646 nan 8.310 nan 0.000 0.473 117 I N 2.152 122.473 120.570 -0.415 0.000 2.530 117 I HA 0.722 4.896 4.170 0.006 0.000 0.297 117 I C -1.824 173.894 176.117 -0.665 0.000 1.011 117 I CA -1.292 59.802 61.300 -0.343 0.000 1.107 117 I CB 1.260 39.234 38.000 -0.043 0.000 1.285 117 I HN 0.743 nan 8.210 nan 0.000 0.436 118 F N 7.485 127.375 119.950 -0.101 0.000 2.507 118 F HA 0.521 5.052 4.527 0.006 0.000 0.328 118 F C -2.165 173.436 175.800 -0.332 0.000 1.136 118 F CA -2.140 55.735 58.000 -0.209 0.000 0.930 118 F CB 1.415 40.325 39.000 -0.150 0.000 1.166 118 F HN 0.234 nan 8.300 nan 0.000 0.436 119 P HA 0.181 nan 4.420 nan 0.000 0.276 119 P C -2.637 174.530 177.300 -0.222 0.000 1.244 119 P CA -1.506 61.272 63.100 -0.537 0.000 0.801 119 P CB 0.320 31.542 31.700 -0.796 0.000 1.006 120 P HA -0.036 nan 4.420 nan 0.000 0.265 120 P C 0.272 177.483 177.300 -0.148 0.000 1.187 120 P CA 0.366 63.308 63.100 -0.263 0.000 0.766 120 P CB 0.188 31.600 31.700 -0.480 0.000 0.820 121 S N 0.760 116.389 115.700 -0.119 0.000 2.585 121 S HA 0.042 4.516 4.470 0.006 0.000 0.273 121 S C 1.648 176.216 174.600 -0.053 0.000 1.339 121 S CA 0.043 58.200 58.200 -0.072 0.000 1.028 121 S CB 0.752 63.909 63.200 -0.071 0.000 0.906 121 S HN 0.560 nan 8.310 nan 0.000 0.528 122 S N 1.628 117.314 115.700 -0.023 0.000 2.359 122 S HA -0.218 4.255 4.470 0.006 0.000 0.223 122 S C 1.963 176.556 174.600 -0.013 0.000 1.039 122 S CA 1.791 59.988 58.200 -0.004 0.000 1.042 122 S CB -0.931 62.272 63.200 0.006 0.000 0.915 122 S HN 0.899 nan 8.310 nan 0.000 0.439 123 E N 0.989 121.176 120.200 -0.021 0.000 2.267 123 E HA -0.258 4.096 4.350 0.006 0.000 0.197 123 E C 2.096 178.676 176.600 -0.032 0.000 0.998 123 E CA 1.312 57.699 56.400 -0.022 0.000 0.830 123 E CB -0.653 29.032 29.700 -0.024 0.000 0.751 123 E HN 0.830 nan 8.360 nan 0.000 0.491 124 Q N 0.347 120.117 119.800 -0.050 0.000 2.083 124 Q HA -0.087 4.257 4.340 0.006 0.000 0.198 124 Q C 2.208 178.174 176.000 -0.057 0.000 0.969 124 Q CA 0.538 56.301 55.803 -0.066 0.000 0.838 124 Q CB 0.124 28.801 28.738 -0.102 0.000 0.900 124 Q HN 0.178 nan 8.270 nan 0.000 0.436 125 L N 0.726 121.920 121.223 -0.048 0.000 2.079 125 L HA -0.157 4.187 4.340 0.006 0.000 0.210 125 L C 2.355 179.229 176.870 0.006 0.000 1.081 125 L CA 1.924 56.757 54.840 -0.011 0.000 0.752 125 L CB -1.755 40.329 42.059 0.040 0.000 0.896 125 L HN 0.337 nan 8.230 nan 0.000 0.433 126 T N 0.178 114.733 114.554 0.001 0.000 2.665 126 T HA -0.161 4.193 4.350 0.006 0.000 0.268 126 T C 1.700 176.399 174.700 -0.002 0.000 1.035 126 T CA 1.734 63.836 62.100 0.004 0.000 1.151 126 T CB -0.312 68.555 68.868 -0.001 0.000 0.862 126 T HN 0.533 nan 8.240 nan 0.000 0.438 127 S N 0.495 116.187 115.700 -0.013 0.000 2.786 127 S HA 0.378 4.852 4.470 0.006 0.000 0.223 127 S C 1.723 176.314 174.600 -0.015 0.000 0.956 127 S CA 0.388 58.579 58.200 -0.015 0.000 0.961 127 S CB -0.588 62.598 63.200 -0.024 0.000 0.784 127 S HN 0.783 nan 8.310 nan 0.000 0.519 128 G N -0.208 108.588 108.800 -0.007 0.000 2.184 128 G HA2 -0.152 3.812 3.960 0.006 0.000 0.264 128 G HA3 -0.152 3.812 3.960 0.006 0.000 0.264 128 G C 0.394 175.286 174.900 -0.014 0.000 0.975 128 G CA -0.106 44.993 45.100 -0.002 0.000 0.642 128 G HN 1.145 nan 8.290 nan 0.000 0.536 129 G N -1.114 107.662 108.800 -0.039 0.000 2.521 129 G HA2 0.873 4.837 3.960 0.006 0.000 0.323 129 G HA3 0.873 4.837 3.960 0.006 0.000 0.323 129 G C -0.301 174.528 174.900 -0.120 0.000 1.211 129 G CA -0.076 44.981 45.100 -0.071 0.000 0.979 129 G HN 1.732 nan 8.290 nan 0.000 0.490 130 A N 0.187 122.894 122.820 -0.188 0.000 2.579 130 A HA 0.643 4.967 4.320 0.006 0.000 0.288 130 A C -0.440 176.912 177.584 -0.388 0.000 1.079 130 A CA -0.400 51.418 52.037 -0.365 0.000 0.889 130 A CB 0.822 19.523 19.000 -0.499 0.000 1.439 130 A HN 0.741 nan 8.150 nan 0.000 0.399 131 S N 0.604 116.092 115.700 -0.353 0.000 2.475 131 S HA 0.678 5.152 4.470 0.006 0.000 0.298 131 S C -0.232 174.154 174.600 -0.356 0.000 1.119 131 S CA -0.524 57.477 58.200 -0.332 0.000 1.085 131 S CB 1.662 64.716 63.200 -0.243 0.000 1.028 131 S HN 0.758 nan 8.310 nan 0.000 0.489 132 V N 3.646 123.318 119.914 -0.402 0.000 2.378 132 V HA 0.428 4.552 4.120 0.006 0.000 0.288 132 V C -0.220 175.737 176.094 -0.228 0.000 1.016 132 V CA -0.666 61.464 62.300 -0.284 0.000 0.840 132 V CB 1.361 33.027 31.823 -0.262 0.000 0.994 132 V HN 0.658 nan 8.190 nan 0.000 0.431 133 V N 3.666 123.554 119.914 -0.042 0.000 2.617 133 V HA 0.495 4.618 4.120 0.006 0.000 0.298 133 V C -0.086 176.070 176.094 0.103 0.000 1.048 133 V CA -0.392 61.872 62.300 -0.061 0.000 0.964 133 V CB 1.810 33.456 31.823 -0.296 0.000 1.004 133 V HN 0.999 nan 8.190 nan 0.000 0.466 134 c N 5.728 124.343 118.600 0.026 0.000 2.505 134 c HA 0.666 5.240 4.570 0.006 0.000 0.342 134 c C -1.007 173.022 174.090 -0.101 0.000 1.121 134 c CA -0.759 55.567 56.329 -0.006 0.000 1.306 134 c CB -0.201 42.318 42.510 0.016 0.000 1.897 134 c HN 0.659 nan 8.230 nan 0.000 0.446 135 F N 5.937 125.991 119.950 0.172 0.000 2.415 135 F HA 0.677 5.207 4.527 0.005 0.000 0.348 135 F C -0.027 175.819 175.800 0.078 0.000 1.119 135 F CA -0.886 57.197 58.000 0.139 0.000 1.069 135 F CB 1.307 40.429 39.000 0.205 0.000 1.124 135 F HN 0.271 nan 8.300 nan 0.000 0.472 136 L N 5.073 126.462 121.223 0.275 0.000 2.324 136 L HA 0.408 4.752 4.340 0.006 0.000 0.274 136 L C -0.472 176.620 176.870 0.370 0.000 1.012 136 L CA -0.366 54.581 54.840 0.178 0.000 0.859 136 L CB 0.540 42.573 42.059 -0.043 0.000 1.224 136 L HN 0.443 nan 8.230 nan 0.000 0.429 137 N N 3.038 121.918 118.700 0.300 0.000 2.417 137 N HA 0.363 5.106 4.740 0.006 0.000 0.300 137 N C -0.161 175.499 175.510 0.251 0.000 1.102 137 N CA -0.566 52.640 53.050 0.259 0.000 0.886 137 N CB 1.442 40.007 38.487 0.130 0.000 1.203 137 N HN 0.429 nan 8.380 nan 0.000 0.496 138 N N 0.419 119.193 118.700 0.122 0.000 2.714 138 N HA -0.201 4.543 4.740 0.006 0.000 0.253 138 N C -0.756 174.833 175.510 0.133 0.000 1.024 138 N CA 0.721 53.806 53.050 0.058 0.000 0.726 138 N CB -1.446 37.078 38.487 0.062 0.000 0.908 138 N HN 0.451 nan 8.380 nan 0.000 0.542 139 F N -1.050 118.975 119.950 0.126 0.000 2.525 139 F HA 0.848 5.378 4.527 0.006 0.000 0.346 139 F C -0.144 175.844 175.800 0.313 0.000 1.072 139 F CA -1.312 56.745 58.000 0.096 0.000 1.033 139 F CB 0.942 39.815 39.000 -0.213 0.000 1.324 139 F HN 0.032 nan 8.300 nan 0.000 0.491 140 Y N 0.481 121.040 120.300 0.432 0.000 2.527 140 Y HA 0.342 4.896 4.550 0.006 0.000 0.328 140 Y C -3.050 173.153 175.900 0.506 0.000 1.216 140 Y CA -2.038 56.309 58.100 0.410 0.000 1.152 140 Y CB 1.571 40.189 38.460 0.263 0.000 1.342 140 Y HN 0.559 nan 8.280 nan 0.000 0.465 141 P HA 0.043 nan 4.420 nan 0.000 0.272 141 P C -0.007 177.148 177.300 -0.242 0.000 1.254 141 P CA 0.018 62.491 63.100 -1.045 0.000 0.795 141 P CB 1.116 32.387 31.700 -0.715 0.000 1.022 142 K N 0.100 120.158 120.400 -0.569 0.000 2.211 142 K HA -0.111 4.213 4.320 0.006 0.000 0.204 142 K C 0.179 176.783 176.600 0.006 0.000 1.047 142 K CA 1.011 56.997 56.287 -0.502 0.000 0.935 142 K CB -0.296 31.485 32.500 -1.199 0.000 0.728 142 K HN 0.395 nan 8.250 nan 0.000 0.452 143 D N 1.580 121.941 120.400 -0.065 0.000 2.389 143 D HA 0.030 4.673 4.640 0.006 0.000 0.263 143 D C -0.272 176.131 176.300 0.172 0.000 1.255 143 D CA 0.744 54.746 54.000 0.004 0.000 0.914 143 D CB 0.561 41.319 40.800 -0.070 0.000 1.116 143 D HN 0.264 nan 8.370 nan 0.000 0.502 144 I N 2.067 122.746 120.570 0.182 0.000 3.006 144 I HA 0.236 4.410 4.170 0.006 0.000 0.306 144 I C -1.440 174.756 176.117 0.131 0.000 1.250 144 I CA -0.789 60.592 61.300 0.134 0.000 0.996 144 I CB 2.518 40.439 38.000 -0.132 0.000 1.261 144 I HN 0.095 nan 8.210 nan 0.000 0.442 145 N N 4.541 123.276 118.700 0.057 0.000 2.461 145 N HA 0.459 5.203 4.740 0.006 0.000 0.284 145 N C -1.636 173.875 175.510 0.002 0.000 1.049 145 N CA -0.328 52.759 53.050 0.061 0.000 0.889 145 N CB 2.479 40.992 38.487 0.043 0.000 1.365 145 N HN 0.205 nan 8.380 nan 0.000 0.499 146 V N 3.077 122.998 119.914 0.012 0.000 2.547 146 V HA 0.492 4.616 4.120 0.006 0.000 0.299 146 V C -0.257 175.819 176.094 -0.030 0.000 1.040 146 V CA -0.448 61.812 62.300 -0.066 0.000 0.913 146 V CB 1.765 33.537 31.823 -0.085 0.000 0.992 146 V HN 0.496 nan 8.190 nan 0.000 0.449 147 K N 3.251 123.581 120.400 -0.117 0.000 2.513 147 K HA 0.419 4.743 4.320 0.006 0.000 0.251 147 K C -1.917 174.608 176.600 -0.124 0.000 0.939 147 K CA -0.574 55.694 56.287 -0.030 0.000 0.793 147 K CB 2.375 34.868 32.500 -0.012 0.000 1.241 147 K HN 0.535 nan 8.250 nan 0.000 0.431 148 W N 2.702 124.010 121.300 0.012 0.000 2.349 148 W HA 0.338 5.001 4.660 0.005 0.000 0.309 148 W C -0.057 176.475 176.519 0.022 0.000 1.083 148 W CA -0.483 56.878 57.345 0.026 0.000 1.224 148 W CB 1.237 30.721 29.460 0.039 0.000 1.256 148 W HN 0.178 nan 8.180 nan 0.000 0.461 149 K N 5.012 125.525 120.400 0.188 0.000 2.449 149 K HA 0.405 4.729 4.320 0.006 0.000 0.257 149 K C -0.504 176.144 176.600 0.080 0.000 0.989 149 K CA -0.646 55.702 56.287 0.102 0.000 0.916 149 K CB 1.304 33.817 32.500 0.022 0.000 1.136 149 K HN 0.393 nan 8.250 nan 0.000 0.439 150 I N 3.933 124.533 120.570 0.050 0.000 2.243 150 I HA 0.011 4.185 4.170 0.006 0.000 0.297 150 I C -0.416 175.643 176.117 -0.097 0.000 1.161 150 I CA 0.086 61.319 61.300 -0.111 0.000 1.298 150 I CB -0.099 37.827 38.000 -0.124 0.000 1.475 150 I HN 0.663 nan 8.210 nan 0.000 0.561 151 D N 5.370 125.679 120.400 -0.152 0.000 3.061 151 D HA -0.139 4.505 4.640 0.006 0.000 0.252 151 D C 1.123 177.390 176.300 -0.056 0.000 1.080 151 D CA 1.052 54.987 54.000 -0.108 0.000 0.871 151 D CB -0.684 40.070 40.800 -0.076 0.000 1.018 151 D HN 0.999 nan 8.370 nan 0.000 0.425 152 G N 0.240 109.010 108.800 -0.051 0.000 2.530 152 G HA2 -0.389 3.575 3.960 0.006 0.000 0.247 152 G HA3 -0.389 3.575 3.960 0.006 0.000 0.247 152 G C 0.479 175.371 174.900 -0.012 0.000 1.067 152 G CA 1.100 46.181 45.100 -0.031 0.000 0.650 152 G HN 1.054 nan 8.290 nan 0.000 0.531 153 S N 0.726 116.424 115.700 -0.002 0.000 2.513 153 S HA 0.502 4.976 4.470 0.006 0.000 0.276 153 S C 0.294 174.912 174.600 0.030 0.000 1.254 153 S CA 0.381 58.590 58.200 0.015 0.000 1.053 153 S CB 1.224 64.439 63.200 0.025 0.000 0.958 153 S HN 0.589 nan 8.310 nan 0.000 0.491 154 E N 2.494 122.715 120.200 0.036 0.000 2.404 154 E HA 0.273 4.627 4.350 0.006 0.000 0.261 154 E C -0.202 176.440 176.600 0.069 0.000 1.074 154 E CA -0.390 56.046 56.400 0.059 0.000 0.917 154 E CB 0.559 30.288 29.700 0.049 0.000 0.965 154 E HN 0.554 nan 8.360 nan 0.000 0.433 155 R N 1.498 122.061 120.500 0.105 0.000 2.686 155 R HA 0.205 4.549 4.340 0.006 0.000 0.286 155 R C -0.254 176.104 176.300 0.097 0.000 0.969 155 R CA -0.092 56.062 56.100 0.090 0.000 0.898 155 R CB 1.272 31.633 30.300 0.102 0.000 1.183 155 R HN 0.667 nan 8.270 nan 0.000 0.456 156 Q N 1.101 120.937 119.800 0.060 0.000 2.254 156 Q HA 0.229 4.573 4.340 0.006 0.000 0.259 156 Q C -0.472 175.545 176.000 0.029 0.000 0.815 156 Q CA -0.168 55.670 55.803 0.057 0.000 0.961 156 Q CB 0.830 29.598 28.738 0.050 0.000 1.140 156 Q HN 0.439 nan 8.270 nan 0.000 0.502 157 N N 0.383 119.089 118.700 0.011 0.000 2.408 157 N HA 0.339 5.083 4.740 0.006 0.000 0.257 157 N C 0.024 175.511 175.510 -0.039 0.000 1.064 157 N CA 1.000 54.045 53.050 -0.008 0.000 0.952 157 N CB 1.066 39.550 38.487 -0.006 0.000 1.093 157 N HN 0.327 nan 8.380 nan 0.000 0.490 158 G N 1.420 110.190 108.800 -0.050 0.000 2.145 158 G HA2 -0.174 3.790 3.960 0.006 0.000 0.176 158 G HA3 -0.174 3.790 3.960 0.006 0.000 0.176 158 G C -0.697 174.118 174.900 -0.142 0.000 1.013 158 G CA -0.124 44.921 45.100 -0.092 0.000 0.689 158 G HN 0.492 nan 8.290 nan 0.000 0.506 159 V N 0.566 120.422 119.914 -0.098 0.000 2.459 159 V HA 0.780 4.904 4.120 0.006 0.000 0.295 159 V C -0.010 176.053 176.094 -0.052 0.000 1.029 159 V CA -0.923 61.312 62.300 -0.109 0.000 0.874 159 V CB 1.755 33.568 31.823 -0.016 0.000 0.985 159 V HN 0.261 nan 8.190 nan 0.000 0.438 160 L N 5.000 126.180 121.223 -0.071 0.000 2.356 160 L HA 0.620 4.964 4.340 0.006 0.000 0.277 160 L C -0.500 176.345 176.870 -0.042 0.000 0.996 160 L CA -0.058 54.759 54.840 -0.037 0.000 0.822 160 L CB 1.822 43.850 42.059 -0.051 0.000 1.256 160 L HN 0.631 nan 8.230 nan 0.000 0.413 161 N N 1.561 120.237 118.700 -0.040 0.000 2.314 161 N HA 0.666 5.410 4.740 0.006 0.000 0.294 161 N C -1.320 174.084 175.510 -0.175 0.000 1.029 161 N CA -0.451 52.487 53.050 -0.188 0.000 0.845 161 N CB 2.189 40.495 38.487 -0.301 0.000 1.321 161 N HN 0.387 nan 8.380 nan 0.000 0.481 162 S N 1.335 116.883 115.700 -0.252 0.000 2.538 162 S HA 0.609 5.083 4.470 0.006 0.000 0.288 162 S C -1.494 173.034 174.600 -0.121 0.000 1.108 162 S CA -0.665 57.508 58.200 -0.044 0.000 0.971 162 S CB 0.626 63.849 63.200 0.039 0.000 1.041 162 S HN 0.401 nan 8.310 nan 0.000 0.483 163 W N 2.298 123.687 121.300 0.148 0.000 2.647 163 W HA 0.448 5.113 4.660 0.007 0.000 0.353 163 W C 0.468 177.074 176.519 0.145 0.000 1.080 163 W CA -0.671 56.781 57.345 0.179 0.000 1.208 163 W CB 1.767 31.337 29.460 0.184 0.000 1.396 163 W HN 0.759 nan 8.180 nan 0.000 0.573 164 T N -1.589 113.183 114.554 0.364 0.000 2.948 164 T HA 0.310 4.664 4.350 0.006 0.000 0.285 164 T C -0.132 174.689 174.700 0.202 0.000 1.019 164 T CA -0.679 61.541 62.100 0.201 0.000 1.013 164 T CB 2.032 70.954 68.868 0.090 0.000 1.117 164 T HN 0.186 nan 8.240 nan 0.000 0.533 165 D N 0.527 120.974 120.400 0.078 0.000 2.377 165 D HA 0.111 4.755 4.640 0.006 0.000 0.245 165 D C 0.270 176.419 176.300 -0.253 0.000 1.196 165 D CA -0.171 53.837 54.000 0.015 0.000 0.962 165 D CB 0.743 41.547 40.800 0.007 0.000 1.127 165 D HN 0.677 nan 8.370 nan 0.000 0.471 166 Q N 1.131 120.669 119.800 -0.437 0.000 2.263 166 Q HA -0.076 4.268 4.340 0.006 0.000 0.289 166 Q C -0.184 175.594 176.000 -0.370 0.000 1.061 166 Q CA 0.090 55.436 55.803 -0.762 0.000 0.927 166 Q CB 0.532 28.993 28.738 -0.462 0.000 1.154 166 Q HN 0.272 nan 8.270 nan 0.000 0.378 167 D N 1.917 122.107 120.400 -0.350 0.000 2.458 167 D HA -0.063 4.581 4.640 0.006 0.000 0.243 167 D C 0.311 176.530 176.300 -0.135 0.000 1.146 167 D CA 0.397 54.283 54.000 -0.189 0.000 0.877 167 D CB 0.892 41.598 40.800 -0.156 0.000 1.176 167 D HN 0.703 nan 8.370 nan 0.000 0.461 168 S N 2.882 118.529 115.700 -0.089 0.000 2.660 168 S HA 0.013 4.487 4.470 0.006 0.000 0.223 168 S C 1.213 175.784 174.600 -0.048 0.000 0.963 168 S CA 0.258 58.423 58.200 -0.058 0.000 0.932 168 S CB 0.467 63.645 63.200 -0.037 0.000 0.775 168 S HN 0.477 nan 8.310 nan 0.000 0.531 169 K N 0.784 121.149 120.400 -0.057 0.000 2.362 169 K HA 0.077 4.401 4.320 0.006 0.000 0.203 169 K C 0.487 177.057 176.600 -0.050 0.000 1.198 169 K CA 1.057 57.317 56.287 -0.045 0.000 0.908 169 K CB 0.299 32.777 32.500 -0.037 0.000 1.236 169 K HN 0.461 nan 8.250 nan 0.000 0.487 170 D N -1.240 119.122 120.400 -0.063 0.000 2.433 170 D HA 0.111 4.754 4.640 0.006 0.000 0.211 170 D C -0.044 176.199 176.300 -0.096 0.000 1.114 170 D CA -0.010 53.952 54.000 -0.064 0.000 0.837 170 D CB 0.874 41.648 40.800 -0.044 0.000 0.984 170 D HN -0.102 nan 8.370 nan 0.000 0.505 171 S N -0.974 114.654 115.700 -0.121 0.000 3.270 171 S HA -0.210 4.264 4.470 0.006 0.000 0.293 171 S C 0.675 175.168 174.600 -0.178 0.000 1.278 171 S CA 1.214 59.316 58.200 -0.163 0.000 1.038 171 S CB -2.459 60.640 63.200 -0.169 0.000 1.218 171 S HN 0.852 nan 8.310 nan 0.000 0.659 172 T N -1.346 113.122 114.554 -0.143 0.000 2.897 172 T HA 0.741 5.095 4.350 0.006 0.000 0.278 172 T C -0.184 174.368 174.700 -0.248 0.000 0.981 172 T CA -0.545 61.527 62.100 -0.047 0.000 0.973 172 T CB 0.946 69.811 68.868 -0.006 0.000 1.092 172 T HN 0.152 nan 8.240 nan 0.000 0.543 173 Y N -0.798 119.330 120.300 -0.287 0.000 2.621 173 Y HA 0.689 5.243 4.550 0.006 0.000 0.334 173 Y C 0.425 175.902 175.900 -0.706 0.000 1.074 173 Y CA -0.873 56.953 58.100 -0.455 0.000 1.149 173 Y CB 2.484 40.630 38.460 -0.523 0.000 1.302 173 Y HN 0.820 nan 8.280 nan 0.000 0.501 174 S N 1.623 117.224 115.700 -0.165 0.000 2.533 174 S HA 0.718 5.192 4.470 0.006 0.000 0.271 174 S C -1.287 173.484 174.600 0.285 0.000 1.143 174 S CA -0.953 57.299 58.200 0.086 0.000 0.891 174 S CB 1.675 64.916 63.200 0.067 0.000 1.105 174 S HN 0.610 nan 8.310 nan 0.000 0.468 175 M N 0.523 120.351 119.600 0.380 0.000 2.501 175 M HA 0.814 5.297 4.480 0.006 0.000 0.293 175 M C -1.049 175.301 176.300 0.083 0.000 1.192 175 M CA -0.456 54.873 55.300 0.049 0.000 0.886 175 M CB 2.229 34.609 32.600 -0.367 0.000 1.710 175 M HN 0.446 nan 8.290 nan 0.000 0.457 176 S N 1.294 116.996 115.700 0.004 0.000 2.472 176 S HA 0.719 5.193 4.470 0.006 0.000 0.303 176 S C -1.234 173.338 174.600 -0.047 0.000 1.099 176 S CA -0.459 57.816 58.200 0.125 0.000 1.077 176 S CB 1.569 64.918 63.200 0.247 0.000 1.031 176 S HN 0.779 nan 8.310 nan 0.000 0.487 177 S N 2.956 118.660 115.700 0.007 0.000 2.605 177 S HA 0.633 5.107 4.470 0.006 0.000 0.308 177 S C -1.127 173.551 174.600 0.129 0.000 1.113 177 S CA -0.443 57.814 58.200 0.096 0.000 1.049 177 S CB 1.117 64.465 63.200 0.246 0.000 1.001 177 S HN 0.758 nan 8.310 nan 0.000 0.480 178 T N 5.061 119.588 114.554 -0.044 0.000 2.791 178 T HA 0.383 4.737 4.350 0.006 0.000 0.288 178 T C -0.912 173.517 174.700 -0.453 0.000 0.999 178 T CA -0.399 61.566 62.100 -0.225 0.000 0.952 178 T CB 0.931 69.695 68.868 -0.175 0.000 0.938 178 T HN 0.465 nan 8.240 nan 0.000 0.444 179 L N 4.898 125.601 121.223 -0.866 0.000 2.259 179 L HA 0.486 4.830 4.340 0.006 0.000 0.288 179 L C -0.015 176.525 176.870 -0.550 0.000 1.051 179 L CA 0.165 54.448 54.840 -0.927 0.000 0.824 179 L CB 0.087 41.187 42.059 -1.599 0.000 1.206 179 L HN 0.564 nan 8.230 nan 0.000 0.429 180 T N 6.172 120.512 114.554 -0.356 0.000 2.907 180 T HA 0.807 5.161 4.350 0.006 0.000 0.284 180 T C -0.732 173.849 174.700 -0.199 0.000 1.004 180 T CA -0.402 61.545 62.100 -0.255 0.000 1.063 180 T CB 1.357 70.116 68.868 -0.181 0.000 0.992 180 T HN 0.587 nan 8.240 nan 0.000 0.483 181 L N -1.282 119.843 121.223 -0.164 0.000 2.789 181 L HA 0.602 4.946 4.340 0.006 0.000 0.258 181 L C -0.144 176.691 176.870 -0.058 0.000 0.966 181 L CA -1.047 53.737 54.840 -0.094 0.000 0.916 181 L CB 0.757 42.776 42.059 -0.067 0.000 1.475 181 L HN 0.590 nan 8.230 nan 0.000 0.418 182 T N 0.194 114.737 114.554 -0.018 0.000 2.934 182 T HA 0.033 4.387 4.350 0.006 0.000 0.321 182 T C 1.157 175.892 174.700 0.057 0.000 1.080 182 T CA 0.992 63.097 62.100 0.009 0.000 1.132 182 T CB 0.351 69.230 68.868 0.019 0.000 1.039 182 T HN 1.000 nan 8.240 nan 0.000 0.543 183 K N 2.390 122.824 120.400 0.057 0.000 2.103 183 K HA -0.174 4.150 4.320 0.006 0.000 0.207 183 K C 1.274 177.975 176.600 0.168 0.000 1.048 183 K CA 2.195 58.555 56.287 0.121 0.000 0.930 183 K CB -0.141 32.407 32.500 0.080 0.000 0.716 183 K HN 0.705 nan 8.250 nan 0.000 0.444 184 D N 0.638 121.103 120.400 0.108 0.000 2.077 184 D HA -0.197 4.446 4.640 0.006 0.000 0.193 184 D C 1.785 178.161 176.300 0.127 0.000 0.989 184 D CA 1.409 55.468 54.000 0.097 0.000 0.831 184 D CB -0.533 40.307 40.800 0.066 0.000 0.979 184 D HN 0.325 nan 8.370 nan 0.000 0.449 185 E N -0.490 119.779 120.200 0.115 0.000 2.136 185 E HA -0.281 4.073 4.350 0.006 0.000 0.202 185 E C 2.026 178.736 176.600 0.184 0.000 1.019 185 E CA 1.114 57.582 56.400 0.112 0.000 0.819 185 E CB -0.371 29.358 29.700 0.047 0.000 0.739 185 E HN 0.354 nan 8.360 nan 0.000 0.458 186 Y N 1.371 121.726 120.300 0.091 0.000 2.060 186 Y HA -0.186 4.367 4.550 0.006 0.000 0.276 186 Y C 2.087 178.128 175.900 0.235 0.000 1.127 186 Y CA 2.155 60.354 58.100 0.165 0.000 1.104 186 Y CB -0.477 38.008 38.460 0.041 0.000 0.983 186 Y HN 0.040 nan 8.280 nan 0.000 0.483 187 E N 0.641 120.819 120.200 -0.038 0.000 2.219 187 E HA -0.231 4.123 4.350 0.006 0.000 0.198 187 E C 1.848 178.426 176.600 -0.037 0.000 0.998 187 E CA 1.526 57.854 56.400 -0.121 0.000 0.818 187 E CB -0.369 29.336 29.700 0.008 0.000 0.741 187 E HN 0.675 nan 8.360 nan 0.000 0.477 188 R N 0.011 120.555 120.500 0.074 0.000 2.363 188 R HA 0.105 4.449 4.340 0.006 0.000 0.236 188 R C -0.092 176.256 176.300 0.080 0.000 0.966 188 R CA 0.158 56.309 56.100 0.084 0.000 1.100 188 R CB -0.040 30.330 30.300 0.118 0.000 1.125 188 R HN 0.039 nan 8.270 nan 0.000 0.514 189 H N -1.571 117.436 119.070 -0.105 0.000 2.943 189 H HA 0.354 4.914 4.556 0.006 0.000 0.323 189 H C -0.335 174.855 175.328 -0.230 0.000 1.296 189 H CA -0.945 54.995 56.048 -0.181 0.000 1.155 189 H CB 1.515 31.127 29.762 -0.251 0.000 1.882 189 H HN -0.066 nan 8.280 nan 0.000 0.553 190 N N -0.830 117.753 118.700 -0.195 0.000 3.013 190 N HA 0.061 4.804 4.740 0.006 0.000 0.250 190 N C -0.478 174.853 175.510 -0.298 0.000 0.997 190 N CA 0.239 53.172 53.050 -0.195 0.000 1.052 190 N CB 0.604 39.008 38.487 -0.139 0.000 1.663 190 N HN 0.328 nan 8.380 nan 0.000 0.641 191 S N 1.129 116.633 115.700 -0.328 0.000 2.416 191 S HA 0.345 4.819 4.470 0.006 0.000 0.287 191 S C -1.198 173.126 174.600 -0.459 0.000 1.139 191 S CA -0.267 57.738 58.200 -0.324 0.000 1.058 191 S CB -0.147 62.941 63.200 -0.188 0.000 0.967 191 S HN 0.213 nan 8.310 nan 0.000 0.495 192 Y N 1.812 121.878 120.300 -0.391 0.000 2.331 192 Y HA 0.497 5.050 4.550 0.005 0.000 0.338 192 Y C 0.824 176.654 175.900 -0.117 0.000 0.992 192 Y CA -0.414 57.550 58.100 -0.226 0.000 1.121 192 Y CB 1.824 40.092 38.460 -0.320 0.000 1.184 192 Y HN 0.471 nan 8.280 nan 0.000 0.469 193 T N 2.440 117.078 114.554 0.140 0.000 2.900 193 T HA 0.411 4.764 4.350 0.006 0.000 0.295 193 T C -1.558 173.002 174.700 -0.233 0.000 1.044 193 T CA -0.588 61.506 62.100 -0.010 0.000 0.995 193 T CB 0.975 69.810 68.868 -0.054 0.000 1.072 193 T HN 0.774 nan 8.240 nan 0.000 0.473 194 c N 4.838 123.173 118.600 -0.442 0.000 2.294 194 c HA 0.602 5.176 4.570 0.006 0.000 0.319 194 c C -0.004 173.815 174.090 -0.451 0.000 1.164 194 c CA -0.450 55.386 56.329 -0.823 0.000 1.497 194 c CB -1.096 40.850 42.510 -0.941 0.000 2.061 194 c HN 0.977 nan 8.230 nan 0.000 0.438 195 E N 3.204 123.180 120.200 -0.374 0.000 2.174 195 E HA 0.627 4.981 4.350 0.006 0.000 0.282 195 E C -0.436 176.045 176.600 -0.198 0.000 0.992 195 E CA -0.145 56.125 56.400 -0.217 0.000 0.803 195 E CB 1.543 31.159 29.700 -0.140 0.000 1.090 195 E HN 0.850 nan 8.360 nan 0.000 0.396 196 A N 2.970 125.699 122.820 -0.153 0.000 2.353 196 A HA 0.432 4.756 4.320 0.006 0.000 0.299 196 A C -0.669 176.869 177.584 -0.076 0.000 1.089 196 A CA -0.759 51.199 52.037 -0.132 0.000 0.736 196 A CB 1.355 20.247 19.000 -0.179 0.000 1.195 196 A HN 0.500 nan 8.150 nan 0.000 0.447 197 T N 2.098 116.626 114.554 -0.043 0.000 2.743 197 T HA 0.504 4.858 4.350 0.006 0.000 0.292 197 T C -0.579 174.145 174.700 0.040 0.000 0.972 197 T CA 0.014 62.110 62.100 -0.007 0.000 0.967 197 T CB 0.377 69.239 68.868 -0.010 0.000 0.926 197 T HN 0.703 nan 8.240 nan 0.000 0.459 198 H N 1.567 120.593 119.070 -0.074 0.000 2.572 198 H HA 0.382 4.942 4.556 0.006 0.000 0.359 198 H C 1.129 176.441 175.328 -0.027 0.000 1.134 198 H CA -1.092 54.916 56.048 -0.068 0.000 1.187 198 H CB 1.618 31.324 29.762 -0.093 0.000 1.597 198 H HN 0.529 nan 8.280 nan 0.000 0.524 199 K N 1.873 121.939 120.400 -0.558 0.000 2.207 199 K HA -0.227 4.097 4.320 0.006 0.000 0.208 199 K C 1.103 177.531 176.600 -0.287 0.000 1.046 199 K CA 1.992 58.034 56.287 -0.408 0.000 0.929 199 K CB -0.125 32.100 32.500 -0.459 0.000 0.720 199 K HN 0.582 nan 8.250 nan 0.000 0.463 200 T N -0.314 114.043 114.554 -0.328 0.000 3.215 200 T HA 0.020 4.374 4.350 0.006 0.000 0.254 200 T C -0.313 174.410 174.700 0.038 0.000 1.149 200 T CA 0.385 62.475 62.100 -0.015 0.000 1.042 200 T CB -0.119 68.884 68.868 0.225 0.000 0.966 200 T HN 0.250 nan 8.240 nan 0.000 0.534 201 S N -1.136 114.570 115.700 0.010 0.000 2.562 201 S HA 0.363 4.837 4.470 0.006 0.000 0.274 201 S C 0.897 175.497 174.600 -0.000 0.000 1.160 201 S CA -0.155 58.057 58.200 0.019 0.000 0.933 201 S CB 1.425 64.649 63.200 0.040 0.000 1.100 201 S HN 0.141 nan 8.310 nan 0.000 0.468 202 T N 2.303 116.857 114.554 -0.001 0.000 2.777 202 T HA 0.062 4.415 4.350 0.006 0.000 0.266 202 T C 0.862 175.558 174.700 -0.006 0.000 1.040 202 T CA 1.804 63.901 62.100 -0.006 0.000 1.141 202 T CB -0.285 68.581 68.868 -0.004 0.000 0.868 202 T HN 0.580 nan 8.240 nan 0.000 0.444 203 S N 2.746 118.444 115.700 -0.003 0.000 2.499 203 S HA 0.464 4.937 4.470 0.006 0.000 0.279 203 S C -2.654 171.940 174.600 -0.010 0.000 1.219 203 S CA -1.836 56.360 58.200 -0.007 0.000 1.062 203 S CB 1.031 64.228 63.200 -0.006 0.000 0.978 203 S HN 0.333 nan 8.310 nan 0.000 0.489 204 P HA 0.046 nan 4.420 nan 0.000 0.264 204 P C -0.065 177.214 177.300 -0.035 0.000 1.229 204 P CA -0.399 62.685 63.100 -0.027 0.000 0.780 204 P CB 0.086 31.766 31.700 -0.034 0.000 0.808 205 I N 5.631 126.180 120.570 -0.035 0.000 2.662 205 I HA -0.012 4.161 4.170 0.006 0.000 0.285 205 I C -0.445 175.630 176.117 -0.070 0.000 1.161 205 I CA 0.339 61.614 61.300 -0.042 0.000 1.415 205 I CB 0.343 38.322 38.000 -0.036 0.000 1.385 205 I HN 0.070 nan 8.210 nan 0.000 0.552 206 V N 8.266 128.141 119.914 -0.065 0.000 2.715 206 V HA 0.516 4.639 4.120 0.006 0.000 0.310 206 V C -0.375 175.673 176.094 -0.076 0.000 1.054 206 V CA -0.877 61.373 62.300 -0.084 0.000 0.928 206 V CB 2.234 34.015 31.823 -0.069 0.000 1.007 206 V HN 0.667 nan 8.190 nan 0.000 0.437 207 K N 1.711 122.052 120.400 -0.098 0.000 2.565 207 K HA 0.718 5.042 4.320 0.006 0.000 0.249 207 K C -0.941 175.638 176.600 -0.035 0.000 0.958 207 K CA 0.054 56.300 56.287 -0.068 0.000 0.806 207 K CB 1.969 34.412 32.500 -0.095 0.000 1.194 207 K HN 0.834 nan 8.250 nan 0.000 0.434 208 S N 3.137 118.857 115.700 0.033 0.000 2.685 208 S HA 0.896 5.370 4.470 0.006 0.000 0.282 208 S C -1.789 172.948 174.600 0.229 0.000 1.159 208 S CA -0.698 57.564 58.200 0.102 0.000 0.833 208 S CB 0.505 63.710 63.200 0.008 0.000 1.151 208 S HN 0.472 nan 8.310 nan 0.000 0.485 209 F N 0.471 120.474 119.950 0.087 0.000 2.668 209 F HA 0.788 5.317 4.527 0.005 0.000 0.309 209 F C -1.266 174.617 175.800 0.138 0.000 1.117 209 F CA -0.958 57.099 58.000 0.096 0.000 0.951 209 F CB 0.800 39.859 39.000 0.099 0.000 1.323 209 F HN 0.484 nan 8.300 nan 0.000 0.451 210 N N 1.449 120.231 118.700 0.137 0.000 2.362 210 N HA 0.826 5.570 4.740 0.006 0.000 0.299 210 N C -1.292 174.312 175.510 0.157 0.000 1.170 210 N CA -0.576 52.488 53.050 0.024 0.000 0.825 210 N CB 1.643 40.142 38.487 0.020 0.000 1.299 210 N HN 0.854 nan 8.380 nan 0.000 0.502 211 R N 0.000 120.541 120.500 0.068 0.000 2.786 211 R HA 0.000 4.344 4.340 0.006 0.000 0.208 211 R CA 0.000 56.151 56.100 0.086 0.000 0.921 211 R CB 0.000 30.363 30.300 0.104 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535