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 1v00_1_C DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNNDLTL QGAAIITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYTKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG VFNNSKQDNS YQTLAVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKILL AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFHASLPET N 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.113 176.094 0.032 0.000 1.182 1 V CA 0.000 62.312 62.300 0.020 0.000 1.235 1 V CB 0.000 31.836 31.823 0.022 0.000 1.184 2 E N 2.430 122.643 120.200 0.022 0.000 2.129 2 E HA 0.733 5.079 4.350 -0.008 0.000 0.268 2 E C -0.445 176.176 176.600 0.036 0.000 0.900 2 E CA -0.226 56.202 56.400 0.047 0.000 0.755 2 E CB 1.673 31.406 29.700 0.057 0.000 1.117 2 E HN 0.932 nan 8.360 nan 0.000 0.410 3 T N 2.021 116.614 114.554 0.066 0.000 2.924 3 T HA 0.698 5.043 4.350 -0.008 0.000 0.291 3 T C -0.326 174.438 174.700 0.106 0.000 1.045 3 T CA -0.866 61.268 62.100 0.057 0.000 1.015 3 T CB 1.313 70.254 68.868 0.121 0.000 1.103 3 T HN 0.505 nan 8.240 nan 0.000 0.496 4 I N 1.254 121.881 120.570 0.095 0.000 2.775 4 I HA 0.635 4.801 4.170 -0.008 0.000 0.295 4 I C -1.429 174.792 176.117 0.174 0.000 1.287 4 I CA -0.317 61.095 61.300 0.187 0.000 1.029 4 I CB 2.063 40.228 38.000 0.275 0.000 1.282 4 I HN 1.201 nan 8.210 nan 0.000 0.426 5 S N 5.613 121.417 115.700 0.173 0.000 2.552 5 S HA 0.800 5.265 4.470 -0.008 0.000 0.272 5 S C -1.203 173.392 174.600 -0.008 0.000 1.150 5 S CA -0.706 57.521 58.200 0.044 0.000 0.849 5 S CB 1.812 65.068 63.200 0.092 0.000 1.113 5 S HN 0.831 nan 8.310 nan 0.000 0.458 6 F N -1.383 118.414 119.950 -0.255 0.000 2.668 6 F HA 0.906 5.429 4.527 -0.007 0.000 0.309 6 F C -0.822 174.681 175.800 -0.495 0.000 1.117 6 F CA -0.781 56.939 58.000 -0.467 0.000 0.951 6 F CB 1.492 40.033 39.000 -0.765 0.000 1.323 6 F HN 0.812 nan 8.300 nan 0.000 0.451 7 S N 1.884 117.395 115.700 -0.315 0.000 2.649 7 S HA 0.710 5.175 4.470 -0.008 0.000 0.274 7 S C -2.137 172.241 174.600 -0.371 0.000 1.176 7 S CA -0.379 57.667 58.200 -0.257 0.000 0.988 7 S CB 0.345 63.441 63.200 -0.174 0.000 1.071 7 S HN 0.550 nan 8.310 nan 0.000 0.478 8 F N 3.570 123.555 119.950 0.058 0.000 2.347 8 F HA 0.316 4.838 4.527 -0.008 0.000 0.366 8 F C 1.643 177.391 175.800 -0.085 0.000 1.107 8 F CA -0.734 57.226 58.000 -0.066 0.000 1.058 8 F CB 1.774 40.622 39.000 -0.253 0.000 1.236 8 F HN 0.669 nan 8.300 nan 0.000 0.456 9 S N 0.982 116.743 115.700 0.103 0.000 2.447 9 S HA -0.032 4.433 4.470 -0.008 0.000 0.233 9 S C 0.229 174.883 174.600 0.089 0.000 1.006 9 S CA 0.709 58.958 58.200 0.083 0.000 0.957 9 S CB -0.546 62.692 63.200 0.064 0.000 0.773 9 S HN 0.749 nan 8.310 nan 0.000 0.507 10 E N -1.021 119.218 120.200 0.065 0.000 2.407 10 E HA 0.505 4.850 4.350 -0.008 0.000 0.279 10 E C -1.682 174.898 176.600 -0.034 0.000 1.012 10 E CA -1.137 55.305 56.400 0.069 0.000 0.800 10 E CB 0.227 30.014 29.700 0.145 0.000 1.276 10 E HN 0.085 nan 8.360 nan 0.000 0.452 11 F N 1.197 121.232 119.950 0.141 0.000 2.412 11 F HA 0.237 4.759 4.527 -0.008 0.000 0.348 11 F C 0.428 176.243 175.800 0.026 0.000 1.102 11 F CA -0.083 57.930 58.000 0.021 0.000 1.196 11 F CB 1.090 40.070 39.000 -0.032 0.000 1.144 11 F HN 0.326 nan 8.300 nan 0.000 0.541 12 E N 4.714 124.996 120.200 0.136 0.000 2.092 12 E HA 0.285 4.631 4.350 -0.008 0.000 0.271 12 E C -2.462 174.185 176.600 0.078 0.000 0.919 12 E CA -2.178 54.290 56.400 0.113 0.000 0.760 12 E CB 0.770 30.549 29.700 0.131 0.000 1.106 12 E HN 0.252 nan 8.360 nan 0.000 0.408 13 P HA 0.011 nan 4.420 nan 0.000 0.268 13 P C 0.830 178.150 177.300 0.033 0.000 1.204 13 P CA 0.587 63.711 63.100 0.040 0.000 0.768 13 P CB 0.712 32.434 31.700 0.037 0.000 0.842 14 G N 1.908 110.718 108.800 0.017 0.000 2.179 14 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.260 14 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.260 14 G C 0.467 175.381 174.900 0.023 0.000 0.977 14 G CA -0.222 44.888 45.100 0.016 0.000 0.641 14 G HN 0.692 nan 8.290 nan 0.000 0.533 15 N N 1.181 119.902 118.700 0.035 0.000 2.405 15 N HA 0.128 4.863 4.740 -0.008 0.000 0.260 15 N C 1.135 176.665 175.510 0.034 0.000 1.152 15 N CA -0.064 53.021 53.050 0.059 0.000 0.948 15 N CB -0.110 38.444 38.487 0.112 0.000 1.111 15 N HN 0.321 nan 8.380 nan 0.000 0.485 16 N N 2.417 121.131 118.700 0.023 0.000 2.635 16 N HA -0.108 4.628 4.740 -0.008 0.000 0.191 16 N C -0.158 175.335 175.510 -0.029 0.000 1.155 16 N CA 0.458 53.502 53.050 -0.009 0.000 0.927 16 N CB 0.307 38.784 38.487 -0.016 0.000 0.976 16 N HN 0.574 nan 8.380 nan 0.000 0.448 17 D N 0.422 120.838 120.400 0.026 0.000 2.348 17 D HA 0.071 4.706 4.640 -0.008 0.000 0.216 17 D C 0.435 176.719 176.300 -0.026 0.000 0.970 17 D CA 0.569 54.571 54.000 0.004 0.000 0.889 17 D CB 0.481 41.440 40.800 0.264 0.000 0.912 17 D HN 0.250 nan 8.370 nan 0.000 0.524 18 L N -0.287 120.925 121.223 -0.019 0.000 2.362 18 L HA 0.366 4.701 4.340 -0.008 0.000 0.271 18 L C -0.197 176.650 176.870 -0.038 0.000 1.002 18 L CA -0.471 54.354 54.840 -0.025 0.000 0.818 18 L CB 2.524 44.543 42.059 -0.067 0.000 1.298 18 L HN -0.353 nan 8.230 nan 0.000 0.420 19 T N 3.492 118.030 114.554 -0.027 0.000 2.792 19 T HA 0.566 4.911 4.350 -0.008 0.000 0.280 19 T C -0.295 174.384 174.700 -0.035 0.000 0.990 19 T CA -0.443 61.635 62.100 -0.037 0.000 0.960 19 T CB 1.235 70.079 68.868 -0.040 0.000 0.939 19 T HN 0.253 nan 8.240 nan 0.000 0.439 20 L N 3.581 124.775 121.223 -0.049 0.000 2.307 20 L HA 0.539 4.874 4.340 -0.008 0.000 0.282 20 L C 0.281 177.117 176.870 -0.057 0.000 1.051 20 L CA -0.726 54.076 54.840 -0.063 0.000 0.804 20 L CB 1.129 43.144 42.059 -0.075 0.000 1.197 20 L HN 0.503 nan 8.230 nan 0.000 0.431 21 Q N 1.291 121.055 119.800 -0.061 0.000 2.413 21 Q HA 0.620 4.955 4.340 -0.008 0.000 0.276 21 Q C 0.373 176.328 176.000 -0.074 0.000 1.099 21 Q CA -0.335 55.432 55.803 -0.060 0.000 0.814 21 Q CB 2.554 31.263 28.738 -0.048 0.000 1.379 21 Q HN 0.803 nan 8.270 nan 0.000 0.436 22 G N 1.200 109.954 108.800 -0.075 0.000 2.583 22 G HA2 -0.395 3.560 3.960 -0.008 0.000 0.292 22 G HA3 -0.395 3.560 3.960 -0.008 0.000 0.292 22 G C 0.588 175.439 174.900 -0.080 0.000 1.203 22 G CA 0.339 45.388 45.100 -0.085 0.000 0.987 22 G HN 0.879 nan 8.290 nan 0.000 0.554 23 A N 0.458 123.227 122.820 -0.085 0.000 2.208 23 A HA 0.663 4.979 4.320 -0.008 0.000 0.209 23 A C 1.802 179.340 177.584 -0.077 0.000 1.161 23 A CA 1.667 53.658 52.037 -0.076 0.000 0.782 23 A CB -0.720 18.237 19.000 -0.071 0.000 0.816 23 A HN 2.459 nan 8.150 nan 0.000 0.477 24 A N 0.769 123.534 122.820 -0.092 0.000 2.566 24 A HA 0.430 4.745 4.320 -0.008 0.000 0.245 24 A C 0.278 177.798 177.584 -0.105 0.000 1.056 24 A CA 0.594 52.563 52.037 -0.112 0.000 0.757 24 A CB -0.702 18.217 19.000 -0.135 0.000 0.979 24 A HN 1.127 nan 8.150 nan 0.000 0.508 25 I N -0.479 120.023 120.570 -0.113 0.000 2.969 25 I HA 0.735 4.900 4.170 -0.008 0.000 0.307 25 I C -0.970 175.075 176.117 -0.120 0.000 1.149 25 I CA -1.196 60.046 61.300 -0.097 0.000 1.008 25 I CB 2.179 40.141 38.000 -0.063 0.000 1.232 25 I HN 0.429 nan 8.210 nan 0.000 0.435 26 I N 3.350 123.867 120.570 -0.089 0.000 2.354 26 I HA 0.318 4.484 4.170 -0.008 0.000 0.292 26 I C 0.607 176.716 176.117 -0.014 0.000 0.989 26 I CA -0.533 60.725 61.300 -0.069 0.000 1.188 26 I CB 2.130 40.112 38.000 -0.030 0.000 1.342 26 I HN 0.784 nan 8.210 nan 0.000 0.457 27 T N 1.325 115.881 114.554 0.005 0.000 2.828 27 T HA 0.063 4.408 4.350 -0.008 0.000 0.290 27 T C 0.795 175.526 174.700 0.052 0.000 1.019 27 T CA -0.352 61.765 62.100 0.028 0.000 1.031 27 T CB 1.400 70.291 68.868 0.039 0.000 1.001 27 T HN 0.718 nan 8.240 nan 0.000 0.531 28 Q N 0.469 120.297 119.800 0.047 0.000 2.291 28 Q HA -0.123 4.212 4.340 -0.008 0.000 0.206 28 Q C 2.047 178.090 176.000 0.071 0.000 0.976 28 Q CA 1.522 57.357 55.803 0.053 0.000 0.875 28 Q CB -0.336 28.427 28.738 0.042 0.000 0.927 28 Q HN 0.919 nan 8.270 nan 0.000 0.450 29 S N -1.723 114.025 115.700 0.081 0.000 2.561 29 S HA 0.142 4.607 4.470 -0.008 0.000 0.225 29 S C 1.231 175.913 174.600 0.137 0.000 0.977 29 S CA 0.473 58.733 58.200 0.100 0.000 0.926 29 S CB 0.363 63.625 63.200 0.104 0.000 0.769 29 S HN 0.591 nan 8.310 nan 0.000 0.533 30 G N 0.074 108.961 108.800 0.146 0.000 2.130 30 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.216 30 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.216 30 G C -0.169 174.905 174.900 0.291 0.000 0.999 30 G CA -0.114 45.110 45.100 0.207 0.000 0.686 30 G HN 0.658 nan 8.290 nan 0.000 0.515 31 V N 0.926 120.957 119.914 0.196 0.000 2.435 31 V HA 0.657 4.772 4.120 -0.008 0.000 0.290 31 V C 0.473 176.525 176.094 -0.069 0.000 1.030 31 V CA -0.897 61.477 62.300 0.123 0.000 0.881 31 V CB 1.728 33.598 31.823 0.078 0.000 0.983 31 V HN 0.473 nan 8.190 nan 0.000 0.445 32 L N 5.434 126.474 121.223 -0.305 0.000 2.283 32 L HA 0.383 4.718 4.340 -0.008 0.000 0.287 32 L C 0.214 176.875 176.870 -0.349 0.000 1.073 32 L CA 0.509 55.012 54.840 -0.563 0.000 0.822 32 L CB 0.671 41.958 42.059 -1.288 0.000 1.186 32 L HN 0.693 nan 8.230 nan 0.000 0.436 33 Q N 5.320 124.986 119.800 -0.223 0.000 2.441 33 Q HA 0.212 4.547 4.340 -0.008 0.000 0.234 33 Q C 0.896 176.818 176.000 -0.130 0.000 1.078 33 Q CA -0.185 55.536 55.803 -0.137 0.000 0.907 33 Q CB 1.208 29.899 28.738 -0.079 0.000 1.269 33 Q HN 0.819 nan 8.270 nan 0.000 0.502 34 L N 0.987 122.138 121.223 -0.120 0.000 2.083 34 L HA -0.098 4.237 4.340 -0.008 0.000 0.209 34 L C 1.218 178.054 176.870 -0.057 0.000 1.083 34 L CA 1.087 55.859 54.840 -0.114 0.000 0.752 34 L CB -0.198 41.790 42.059 -0.119 0.000 0.899 34 L HN 0.571 nan 8.230 nan 0.000 0.433 35 T N -2.959 111.610 114.554 0.025 0.000 2.885 35 T HA 0.268 4.613 4.350 -0.008 0.000 0.285 35 T C -0.305 174.412 174.700 0.028 0.000 1.019 35 T CA -0.943 61.186 62.100 0.049 0.000 1.010 35 T CB 2.229 71.210 68.868 0.188 0.000 1.022 35 T HN -0.041 nan 8.240 nan 0.000 0.466 36 K N 1.988 122.391 120.400 0.005 0.000 2.511 36 K HA 0.102 4.418 4.320 -0.008 0.000 0.280 36 K C -0.562 176.048 176.600 0.016 0.000 1.008 36 K CA -0.246 56.039 56.287 -0.004 0.000 1.050 36 K CB 0.145 32.631 32.500 -0.024 0.000 0.889 36 K HN 0.487 nan 8.250 nan 0.000 0.484 37 I N 4.494 125.069 120.570 0.009 0.000 2.355 37 I HA 0.144 4.310 4.170 -0.008 0.000 0.288 37 I C 0.344 176.472 176.117 0.019 0.000 0.999 37 I CA -0.641 60.671 61.300 0.019 0.000 1.163 37 I CB 0.828 38.835 38.000 0.012 0.000 1.316 37 I HN 0.733 nan 8.210 nan 0.000 0.454 38 N N 4.324 123.044 118.700 0.032 0.000 2.288 38 N HA 0.038 4.773 4.740 -0.008 0.000 0.237 38 N C 1.011 176.538 175.510 0.028 0.000 1.311 38 N CA -0.347 52.723 53.050 0.033 0.000 0.909 38 N CB 0.748 39.268 38.487 0.055 0.000 1.167 38 N HN 0.486 nan 8.380 nan 0.000 0.476 39 Q N 0.344 120.160 119.800 0.026 0.000 2.181 39 Q HA -0.236 4.099 4.340 -0.008 0.000 0.205 39 Q C 1.129 177.145 176.000 0.027 0.000 0.980 39 Q CA 1.461 57.278 55.803 0.023 0.000 0.862 39 Q CB -0.456 28.294 28.738 0.021 0.000 0.905 39 Q HN 0.688 nan 8.270 nan 0.000 0.429 40 N N -0.826 117.895 118.700 0.035 0.000 2.571 40 N HA -0.019 4.717 4.740 -0.008 0.000 0.189 40 N C 0.945 176.472 175.510 0.029 0.000 1.154 40 N CA 0.383 53.454 53.050 0.035 0.000 0.907 40 N CB 0.205 38.721 38.487 0.048 0.000 0.977 40 N HN 0.244 nan 8.380 nan 0.000 0.449 41 G N 0.169 108.985 108.800 0.027 0.000 2.157 41 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.248 41 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.248 41 G C -0.083 174.825 174.900 0.014 0.000 0.979 41 G CA 0.186 45.298 45.100 0.020 0.000 0.650 41 G HN 0.305 nan 8.290 nan 0.000 0.529 42 M N 1.473 121.088 119.600 0.026 0.000 2.508 42 M HA 0.413 4.888 4.480 -0.008 0.000 0.327 42 M C -2.250 174.080 176.300 0.050 0.000 1.160 42 M CA -2.187 53.126 55.300 0.021 0.000 0.980 42 M CB 2.033 34.651 32.600 0.031 0.000 1.693 42 M HN -0.065 nan 8.290 nan 0.000 0.452 43 P HA 0.151 nan 4.420 nan 0.000 0.271 43 P C -1.161 176.224 177.300 0.142 0.000 1.220 43 P CA -0.110 63.034 63.100 0.074 0.000 0.768 43 P CB 0.507 32.234 31.700 0.046 0.000 0.848 44 A N 5.617 128.512 122.820 0.125 0.000 2.327 44 A HA 0.503 4.818 4.320 -0.008 0.000 0.283 44 A C 0.365 178.062 177.584 0.188 0.000 1.127 44 A CA -0.817 51.307 52.037 0.145 0.000 0.810 44 A CB 0.163 19.179 19.000 0.026 0.000 1.066 44 A HN 0.661 nan 8.150 nan 0.000 0.492 45 W N 0.896 122.237 121.300 0.070 0.000 2.089 45 W HA 0.461 5.116 4.660 -0.008 0.000 0.362 45 W C -0.283 176.289 176.519 0.087 0.000 1.362 45 W CA -0.172 57.218 57.345 0.074 0.000 1.460 45 W CB -0.353 29.134 29.460 0.044 0.000 1.204 45 W HN 0.810 nan 8.180 nan 0.000 0.657 46 D N 0.241 120.733 120.400 0.152 0.000 2.772 46 D HA -0.219 4.416 4.640 -0.008 0.000 0.233 46 D C -0.887 175.348 176.300 -0.108 0.000 1.143 46 D CA 1.409 55.403 54.000 -0.009 0.000 0.700 46 D CB -1.094 39.376 40.800 -0.550 0.000 1.076 46 D HN 0.497 nan 8.370 nan 0.000 0.430 47 S N -0.706 114.980 115.700 -0.023 0.000 2.513 47 S HA 0.801 5.267 4.470 -0.008 0.000 0.299 47 S C -0.660 173.904 174.600 -0.060 0.000 1.087 47 S CA -0.136 58.029 58.200 -0.059 0.000 1.012 47 S CB 1.695 64.880 63.200 -0.026 0.000 1.044 47 S HN 0.154 nan 8.310 nan 0.000 0.485 48 T N 2.777 117.270 114.554 -0.102 0.000 2.991 48 T HA 0.720 5.065 4.350 -0.008 0.000 0.303 48 T C -0.315 174.313 174.700 -0.119 0.000 1.015 48 T CA -0.680 61.344 62.100 -0.126 0.000 1.007 48 T CB 1.495 70.264 68.868 -0.164 0.000 1.034 48 T HN 0.847 nan 8.240 nan 0.000 0.446 49 G N 2.182 110.908 108.800 -0.124 0.000 2.696 49 G HA2 0.797 4.752 3.960 -0.008 0.000 0.295 49 G HA3 0.797 4.752 3.960 -0.008 0.000 0.295 49 G C -1.511 173.314 174.900 -0.125 0.000 1.398 49 G CA -0.948 44.083 45.100 -0.116 0.000 0.920 49 G HN 0.654 nan 8.290 nan 0.000 0.492 50 R N -0.533 119.905 120.500 -0.103 0.000 2.781 50 R HA 0.804 5.140 4.340 -0.008 0.000 0.269 50 R C -1.484 174.775 176.300 -0.069 0.000 1.025 50 R CA -0.942 55.116 56.100 -0.070 0.000 0.914 50 R CB 2.220 32.519 30.300 -0.002 0.000 1.236 50 R HN 0.544 nan 8.270 nan 0.000 0.465 51 T N 1.048 115.567 114.554 -0.058 0.000 2.952 51 T HA 0.622 4.967 4.350 -0.008 0.000 0.305 51 T C -1.498 173.219 174.700 0.029 0.000 1.064 51 T CA -0.593 61.481 62.100 -0.043 0.000 1.008 51 T CB 0.975 69.782 68.868 -0.101 0.000 1.078 51 T HN 0.358 nan 8.240 nan 0.000 0.459 52 L N 3.780 125.046 121.223 0.071 0.000 2.381 52 L HA 0.548 4.883 4.340 -0.008 0.000 0.268 52 L C -0.935 176.023 176.870 0.147 0.000 0.997 52 L CA -1.343 53.552 54.840 0.092 0.000 0.818 52 L CB 1.859 43.931 42.059 0.022 0.000 1.310 52 L HN 0.649 nan 8.230 nan 0.000 0.416 53 Y N 0.950 121.259 120.300 0.015 0.000 2.425 53 Y HA 0.026 4.571 4.550 -0.007 0.000 0.331 53 Y C 1.276 177.125 175.900 -0.085 0.000 1.157 53 Y CA 0.024 58.034 58.100 -0.151 0.000 1.372 53 Y CB 1.164 39.444 38.460 -0.300 0.000 1.253 53 Y HN 0.636 nan 8.280 nan 0.000 0.536 54 T N 4.864 119.118 114.554 -0.501 0.000 3.113 54 T HA 0.015 4.360 4.350 -0.008 0.000 0.263 54 T C 0.043 174.498 174.700 -0.408 0.000 1.143 54 T CA 0.842 62.715 62.100 -0.378 0.000 1.090 54 T CB -0.286 68.411 68.868 -0.285 0.000 0.922 54 T HN 0.398 nan 8.240 nan 0.000 0.521 55 K N 2.545 122.553 120.400 -0.653 0.000 2.244 55 K HA 0.337 4.652 4.320 -0.008 0.000 0.260 55 K C -2.702 173.889 176.600 -0.014 0.000 0.951 55 K CA -2.252 53.859 56.287 -0.294 0.000 0.826 55 K CB 1.507 33.853 32.500 -0.256 0.000 1.108 55 K HN 0.013 nan 8.250 nan 0.000 0.433 56 P HA 0.043 nan 4.420 nan 0.000 0.272 56 P C -0.564 176.988 177.300 0.421 0.000 1.223 56 P CA -0.350 62.880 63.100 0.217 0.000 0.784 56 P CB 0.850 32.645 31.700 0.159 0.000 0.923 57 V N 2.993 123.128 119.914 0.368 0.000 2.398 57 V HA 0.171 4.286 4.120 -0.008 0.000 0.286 57 V C 0.543 176.696 176.094 0.099 0.000 1.026 57 V CA -0.588 61.877 62.300 0.276 0.000 0.868 57 V CB 0.648 32.572 31.823 0.168 0.000 0.982 57 V HN 0.615 nan 8.190 nan 0.000 0.443 58 H N 4.000 122.835 119.070 -0.391 0.000 3.067 58 H HA 0.223 4.775 4.556 -0.007 0.000 0.265 58 H C 0.699 175.793 175.328 -0.389 0.000 1.234 58 H CA -0.497 54.947 56.048 -1.006 0.000 1.452 58 H CB 0.911 29.910 29.762 -1.273 0.000 1.527 58 H HN 0.643 nan 8.280 nan 0.000 0.486 59 I N 6.351 126.867 120.570 -0.090 0.000 2.852 59 I HA -0.004 4.161 4.170 -0.008 0.000 0.264 59 I C -0.165 176.058 176.117 0.176 0.000 1.179 59 I CA 0.424 61.775 61.300 0.086 0.000 1.480 59 I CB 0.189 38.297 38.000 0.180 0.000 1.111 59 I HN 0.567 nan 8.210 nan 0.000 0.441 60 W N -0.580 120.603 121.300 -0.195 0.000 3.059 60 W HA 0.383 5.039 4.660 -0.007 0.000 0.329 60 W C -1.964 174.430 176.519 -0.209 0.000 1.246 60 W CA -1.066 56.167 57.345 -0.186 0.000 1.190 60 W CB 0.342 29.777 29.460 -0.041 0.000 1.423 60 W HN -0.223 nan 8.180 nan 0.000 0.571 61 D N 2.679 123.029 120.400 -0.084 0.000 2.593 61 D HA 0.220 4.855 4.640 -0.008 0.000 0.251 61 D C 0.427 176.697 176.300 -0.050 0.000 1.140 61 D CA -0.424 53.465 54.000 -0.185 0.000 0.855 61 D CB 2.214 42.942 40.800 -0.120 0.000 1.267 61 D HN 0.499 nan 8.370 nan 0.000 0.532 62 M N 2.657 122.078 119.600 -0.298 0.000 2.175 62 M HA -0.143 4.332 4.480 -0.008 0.000 0.264 62 M C 1.385 177.737 176.300 0.086 0.000 1.063 62 M CA 1.487 56.769 55.300 -0.029 0.000 1.119 62 M CB 0.212 32.719 32.600 -0.154 0.000 1.377 62 M HN 0.350 nan 8.290 nan 0.000 0.415 63 T N -0.196 114.377 114.554 0.032 0.000 2.708 63 T HA -0.125 4.220 4.350 -0.008 0.000 0.266 63 T C 1.665 176.404 174.700 0.064 0.000 1.037 63 T CA 2.132 64.261 62.100 0.049 0.000 1.146 63 T CB -0.538 68.352 68.868 0.037 0.000 0.865 63 T HN 0.628 nan 8.240 nan 0.000 0.435 64 T N -1.517 113.075 114.554 0.063 0.000 3.057 64 T HA 0.383 4.729 4.350 -0.008 0.000 0.254 64 T C 1.859 176.613 174.700 0.089 0.000 1.094 64 T CA 0.845 62.982 62.100 0.062 0.000 1.088 64 T CB -0.107 68.785 68.868 0.040 0.000 0.934 64 T HN 0.536 nan 8.240 nan 0.000 0.497 65 G N 2.092 110.981 108.800 0.148 0.000 2.168 65 G HA2 -0.282 3.673 3.960 -0.008 0.000 0.263 65 G HA3 -0.282 3.673 3.960 -0.008 0.000 0.263 65 G C 0.280 175.280 174.900 0.167 0.000 0.977 65 G CA 0.502 45.720 45.100 0.197 0.000 0.659 65 G HN 1.155 nan 8.290 nan 0.000 0.533 66 T N -1.710 112.921 114.554 0.128 0.000 2.918 66 T HA 0.603 4.948 4.350 -0.008 0.000 0.302 66 T C 0.048 174.829 174.700 0.134 0.000 1.045 66 T CA -0.116 62.033 62.100 0.082 0.000 1.114 66 T CB 2.708 71.587 68.868 0.017 0.000 0.965 66 T HN 0.887 nan 8.240 nan 0.000 0.540 67 V N 1.491 121.467 119.914 0.103 0.000 2.709 67 V HA 0.706 4.821 4.120 -0.008 0.000 0.308 67 V C 0.429 176.598 176.094 0.125 0.000 1.062 67 V CA -1.298 61.093 62.300 0.151 0.000 0.901 67 V CB 1.605 33.507 31.823 0.131 0.000 1.003 67 V HN 1.335 nan 8.190 nan 0.000 0.425 68 A N 3.090 126.009 122.820 0.166 0.000 2.340 68 A HA 0.742 5.057 4.320 -0.008 0.000 0.268 68 A C 0.314 178.057 177.584 0.265 0.000 1.100 68 A CA -0.146 51.986 52.037 0.157 0.000 0.803 68 A CB 0.541 19.625 19.000 0.140 0.000 1.043 68 A HN 0.766 nan 8.150 nan 0.000 0.488 69 S N 0.125 115.903 115.700 0.130 0.000 2.565 69 S HA 0.813 5.278 4.470 -0.008 0.000 0.290 69 S C -0.708 173.938 174.600 0.076 0.000 1.150 69 S CA -0.260 57.963 58.200 0.038 0.000 1.058 69 S CB 0.729 63.873 63.200 -0.092 0.000 1.032 69 S HN 0.805 nan 8.310 nan 0.000 0.510 70 F N -0.373 119.592 119.950 0.025 0.000 2.711 70 F HA 0.832 5.357 4.527 -0.005 0.000 0.313 70 F C -0.866 174.840 175.800 -0.157 0.000 1.141 70 F CA -1.030 56.859 58.000 -0.185 0.000 0.941 70 F CB 1.316 40.202 39.000 -0.190 0.000 1.349 70 F HN 0.534 nan 8.300 nan 0.000 0.464 71 E N 0.248 120.407 120.200 -0.067 0.000 2.343 71 E HA 0.539 4.884 4.350 -0.008 0.000 0.278 71 E C -1.979 174.541 176.600 -0.133 0.000 0.910 71 E CA -0.663 55.706 56.400 -0.052 0.000 0.757 71 E CB 2.574 32.227 29.700 -0.078 0.000 1.218 71 E HN 0.936 nan 8.360 nan 0.000 0.435 72 T N 2.600 117.159 114.554 0.009 0.000 2.933 72 T HA 0.610 4.955 4.350 -0.008 0.000 0.305 72 T C -1.487 173.286 174.700 0.122 0.000 1.092 72 T CA -0.553 61.591 62.100 0.074 0.000 1.008 72 T CB 0.965 69.906 68.868 0.122 0.000 1.102 72 T HN 0.449 nan 8.240 nan 0.000 0.469 73 R N 2.413 123.058 120.500 0.241 0.000 2.725 73 R HA 0.781 5.116 4.340 -0.008 0.000 0.277 73 R C -1.462 175.139 176.300 0.501 0.000 0.987 73 R CA -0.808 55.404 56.100 0.187 0.000 0.901 73 R CB 1.908 32.247 30.300 0.065 0.000 1.207 73 R HN 0.646 nan 8.270 nan 0.000 0.463 74 F N -2.156 117.940 119.950 0.244 0.000 2.693 74 F HA 0.595 5.118 4.527 -0.007 0.000 0.309 74 F C -1.206 174.722 175.800 0.213 0.000 1.129 74 F CA -0.981 57.196 58.000 0.295 0.000 0.948 74 F CB 1.700 40.867 39.000 0.277 0.000 1.315 74 F HN 0.201 nan 8.300 nan 0.000 0.447 75 S N 1.776 117.751 115.700 0.457 0.000 2.473 75 S HA 0.826 5.292 4.470 -0.008 0.000 0.307 75 S C -1.209 173.710 174.600 0.532 0.000 1.094 75 S CA -0.611 57.777 58.200 0.314 0.000 1.070 75 S CB 1.244 64.606 63.200 0.271 0.000 1.019 75 S HN 0.739 nan 8.310 nan 0.000 0.480 76 F N 0.133 120.253 119.950 0.284 0.000 2.664 76 F HA 0.909 5.431 4.527 -0.009 0.000 0.317 76 F C -0.613 175.358 175.800 0.285 0.000 1.108 76 F CA -1.034 57.108 58.000 0.237 0.000 0.957 76 F CB 1.193 40.288 39.000 0.157 0.000 1.365 76 F HN 0.479 nan 8.300 nan 0.000 0.475 77 S N 1.354 117.318 115.700 0.441 0.000 2.548 77 S HA 0.799 5.264 4.470 -0.008 0.000 0.276 77 S C -1.477 173.356 174.600 0.390 0.000 1.129 77 S CA -0.658 57.746 58.200 0.340 0.000 0.931 77 S CB 1.443 64.891 63.200 0.412 0.000 1.068 77 S HN 0.810 nan 8.310 nan 0.000 0.480 78 I N 1.802 122.588 120.570 0.360 0.000 2.418 78 I HA 0.454 4.619 4.170 -0.008 0.000 0.287 78 I C -0.351 175.851 176.117 0.141 0.000 1.008 78 I CA -0.339 61.102 61.300 0.235 0.000 1.104 78 I CB 1.996 40.196 38.000 0.333 0.000 1.264 78 I HN 0.753 nan 8.210 nan 0.000 0.438 79 E N 5.986 126.214 120.200 0.047 0.000 2.165 79 E HA 0.341 4.687 4.350 -0.008 0.000 0.266 79 E C -1.190 175.402 176.600 -0.013 0.000 0.889 79 E CA -0.620 55.794 56.400 0.024 0.000 0.756 79 E CB 1.424 31.133 29.700 0.015 0.000 1.131 79 E HN 0.495 nan 8.360 nan 0.000 0.411 80 Q N 5.041 124.840 119.800 -0.002 0.000 2.431 80 Q HA 0.204 4.540 4.340 -0.008 0.000 0.249 80 Q C -1.704 174.268 176.000 -0.046 0.000 1.025 80 Q CA -1.705 54.096 55.803 -0.003 0.000 0.835 80 Q CB 1.524 30.281 28.738 0.031 0.000 1.207 80 Q HN 0.457 nan 8.270 nan 0.000 0.490 81 P HA -0.126 nan 4.420 nan 0.000 0.225 81 P C -0.555 176.519 177.300 -0.376 0.000 1.156 81 P CA 1.044 63.960 63.100 -0.306 0.000 0.787 81 P CB 0.403 31.814 31.700 -0.482 0.000 0.802 82 Y N -1.484 118.822 120.300 0.011 0.000 2.509 82 Y HA 0.307 4.853 4.550 -0.008 0.000 0.341 82 Y C 1.991 177.893 175.900 0.002 0.000 1.038 82 Y CA -0.596 57.506 58.100 0.003 0.000 1.089 82 Y CB 0.989 39.447 38.460 -0.003 0.000 1.241 82 Y HN -0.401 nan 8.280 nan 0.000 0.468 83 T N 1.030 115.696 114.554 0.187 0.000 2.896 83 T HA 0.017 4.362 4.350 -0.008 0.000 0.263 83 T C 0.224 174.967 174.700 0.072 0.000 1.050 83 T CA 0.871 63.026 62.100 0.093 0.000 1.140 83 T CB -0.090 68.815 68.868 0.061 0.000 0.877 83 T HN 0.608 nan 8.240 nan 0.000 0.457 84 R N 1.196 121.735 120.500 0.064 0.000 2.668 84 R HA 0.523 4.858 4.340 -0.008 0.000 0.272 84 R C -3.289 172.974 176.300 -0.061 0.000 1.019 84 R CA -1.885 54.218 56.100 0.006 0.000 0.894 84 R CB 0.885 31.171 30.300 -0.023 0.000 1.228 84 R HN -0.093 nan 8.270 nan 0.000 0.460 85 P HA 0.103 nan 4.420 nan 0.000 0.274 85 P C -0.179 177.143 177.300 0.037 0.000 1.260 85 P CA -0.553 62.523 63.100 -0.039 0.000 0.793 85 P CB 0.716 32.360 31.700 -0.093 0.000 1.048 86 L N 1.415 122.686 121.223 0.079 0.000 2.490 86 L HA 0.124 4.459 4.340 -0.008 0.000 0.274 86 L C -1.440 175.537 176.870 0.178 0.000 1.201 86 L CA -1.502 53.423 54.840 0.140 0.000 0.869 86 L CB -0.435 41.746 42.059 0.203 0.000 1.123 86 L HN 0.345 nan 8.230 nan 0.000 0.484 87 P HA 0.325 nan 4.420 nan 0.000 0.272 87 P C -1.043 176.391 177.300 0.223 0.000 1.240 87 P CA -0.298 62.902 63.100 0.166 0.000 0.791 87 P CB 1.473 33.251 31.700 0.129 0.000 0.978 88 A N 0.589 123.519 122.820 0.183 0.000 2.601 88 A HA 0.426 4.741 4.320 -0.008 0.000 0.291 88 A C -0.279 177.465 177.584 0.267 0.000 1.075 88 A CA -0.422 51.723 52.037 0.180 0.000 0.671 88 A CB 0.822 19.790 19.000 -0.052 0.000 1.277 88 A HN 0.499 nan 8.150 nan 0.000 0.417 89 D N -0.662 119.889 120.400 0.252 0.000 2.480 89 D HA 0.413 5.048 4.640 -0.008 0.000 0.243 89 D C 0.626 177.033 176.300 0.179 0.000 1.120 89 D CA 1.387 55.489 54.000 0.169 0.000 0.835 89 D CB 1.576 42.433 40.800 0.096 0.000 1.204 89 D HN 1.341 nan 8.370 nan 0.000 0.513 90 G N 0.846 109.734 108.800 0.148 0.000 2.369 90 G HA2 0.306 4.261 3.960 -0.008 0.000 0.295 90 G HA3 0.306 4.261 3.960 -0.008 0.000 0.295 90 G C -1.998 172.796 174.900 -0.177 0.000 1.298 90 G CA -0.579 44.588 45.100 0.112 0.000 0.940 90 G HN 0.120 nan 8.290 nan 0.000 0.536 91 L N -2.394 118.822 121.223 -0.011 0.000 2.359 91 L HA 1.025 5.360 4.340 -0.008 0.000 0.256 91 L C -0.458 176.455 176.870 0.072 0.000 1.026 91 L CA -1.464 53.322 54.840 -0.089 0.000 0.828 91 L CB 1.743 43.725 42.059 -0.128 0.000 1.406 91 L HN 1.679 nan 8.230 nan 0.000 0.413 92 V N 0.797 120.741 119.914 0.049 0.000 3.147 92 V HA 0.614 4.729 4.120 -0.008 0.000 0.299 92 V C -1.842 174.369 176.094 0.195 0.000 1.302 92 V CA -0.493 61.922 62.300 0.191 0.000 1.015 92 V CB 2.188 34.089 31.823 0.131 0.000 1.086 92 V HN 0.927 nan 8.190 nan 0.000 0.437 93 F N 7.934 127.997 119.950 0.188 0.000 2.415 93 F HA 0.880 5.402 4.527 -0.008 0.000 0.348 93 F C -0.907 175.049 175.800 0.260 0.000 1.119 93 F CA -1.004 57.063 58.000 0.112 0.000 1.069 93 F CB 1.234 40.393 39.000 0.265 0.000 1.124 93 F HN 0.543 nan 8.300 nan 0.000 0.472 94 F N 4.405 123.838 119.950 -0.862 0.000 2.613 94 F HA 0.840 5.362 4.527 -0.008 0.000 0.314 94 F C -1.775 173.581 175.800 -0.740 0.000 1.075 94 F CA -1.877 55.724 58.000 -0.666 0.000 0.945 94 F CB 1.699 40.467 39.000 -0.386 0.000 1.310 94 F HN 0.350 nan 8.300 nan 0.000 0.467 95 M N 2.108 121.484 119.600 -0.374 0.000 2.267 95 M HA 0.735 5.210 4.480 -0.008 0.000 0.289 95 M C -0.323 175.944 176.300 -0.055 0.000 1.043 95 M CA -0.378 54.736 55.300 -0.309 0.000 0.928 95 M CB 2.196 34.644 32.600 -0.253 0.000 1.613 95 M HN 1.131 nan 8.290 nan 0.000 0.450 96 G N 2.216 111.008 108.800 -0.013 0.000 2.561 96 G HA2 0.653 4.608 3.960 -0.008 0.000 0.310 96 G HA3 0.653 4.608 3.960 -0.008 0.000 0.310 96 G C -3.461 171.481 174.900 0.071 0.000 1.292 96 G CA -1.017 44.122 45.100 0.065 0.000 0.811 96 G HN 0.306 nan 8.290 nan 0.000 0.482 97 P HA 0.166 nan 4.420 nan 0.000 0.266 97 P C 0.711 178.046 177.300 0.059 0.000 1.193 97 P CA 0.281 63.426 63.100 0.076 0.000 0.770 97 P CB 0.369 32.106 31.700 0.062 0.000 0.836 98 T N -0.115 114.471 114.554 0.053 0.000 2.766 98 T HA 0.161 4.506 4.350 -0.008 0.000 0.295 98 T C 0.389 175.091 174.700 0.004 0.000 1.024 98 T CA -0.601 61.515 62.100 0.026 0.000 1.018 98 T CB 0.085 68.960 68.868 0.011 0.000 1.002 98 T HN 0.387 nan 8.240 nan 0.000 0.532 99 K N -1.118 119.275 120.400 -0.012 0.000 3.088 99 K HA -0.156 4.159 4.320 -0.008 0.000 0.273 99 K C 0.474 177.068 176.600 -0.010 0.000 1.111 99 K CA 1.084 57.358 56.287 -0.022 0.000 0.803 99 K CB -2.810 29.670 32.500 -0.033 0.000 1.226 99 K HN 1.096 nan 8.250 nan 0.000 0.485 100 S N 0.242 115.949 115.700 0.011 0.000 2.592 100 S HA 0.525 4.990 4.470 -0.008 0.000 0.271 100 S C 0.296 174.895 174.600 -0.001 0.000 1.326 100 S CA -0.552 57.654 58.200 0.011 0.000 1.024 100 S CB 1.898 65.125 63.200 0.045 0.000 0.921 100 S HN 0.101 nan 8.310 nan 0.000 0.527 101 K N 1.331 121.712 120.400 -0.031 0.000 2.295 101 K HA 0.585 4.900 4.320 -0.008 0.000 0.239 101 K C -2.801 173.748 176.600 -0.084 0.000 0.991 101 K CA -2.516 53.742 56.287 -0.048 0.000 0.845 101 K CB 0.535 33.004 32.500 -0.052 0.000 1.197 101 K HN 0.499 nan 8.250 nan 0.000 0.441 102 P HA 0.017 nan 4.420 nan 0.000 0.266 102 P C -0.609 176.598 177.300 -0.156 0.000 1.195 102 P CA 0.141 63.149 63.100 -0.154 0.000 0.768 102 P CB 0.592 32.209 31.700 -0.138 0.000 0.838 103 A N 3.644 126.343 122.820 -0.202 0.000 2.829 103 A HA 0.281 4.596 4.320 -0.008 0.000 0.248 103 A C 0.405 177.907 177.584 -0.135 0.000 1.654 103 A CA -0.250 51.690 52.037 -0.162 0.000 0.860 103 A CB -0.191 18.689 19.000 -0.199 0.000 1.696 103 A HN 0.511 nan 8.150 nan 0.000 0.576 104 Q N -0.255 119.489 119.800 -0.095 0.000 2.395 104 Q HA 0.324 4.659 4.340 -0.008 0.000 0.271 104 Q C 0.653 176.634 176.000 -0.032 0.000 1.026 104 Q CA 0.747 56.525 55.803 -0.042 0.000 0.900 104 Q CB 0.474 29.239 28.738 0.046 0.000 1.266 104 Q HN 0.811 nan 8.270 nan 0.000 0.430 105 G N 0.305 108.997 108.800 -0.180 0.000 2.630 105 G HA2 0.347 4.302 3.960 -0.008 0.000 0.223 105 G HA3 0.347 4.302 3.960 -0.008 0.000 0.223 105 G C -0.347 174.459 174.900 -0.158 0.000 1.434 105 G CA -0.086 44.850 45.100 -0.274 0.000 1.057 105 G HN 0.768 nan 8.290 nan 0.000 0.570 106 Y N -1.430 118.877 120.300 0.012 0.000 2.875 106 Y HA -0.364 4.181 4.550 -0.008 0.000 0.467 106 Y C 2.435 178.313 175.900 -0.036 0.000 1.183 106 Y CA 0.436 58.517 58.100 -0.032 0.000 2.568 106 Y CB -1.325 37.110 38.460 -0.043 0.000 1.216 106 Y HN 0.692 nan 8.280 nan 0.000 0.629 107 G N -1.214 107.662 108.800 0.126 0.000 2.535 107 G HA2 -0.170 3.786 3.960 -0.008 0.000 0.218 107 G HA3 -0.170 3.786 3.960 -0.008 0.000 0.218 107 G C 0.582 175.559 174.900 0.129 0.000 1.122 107 G CA 1.288 46.480 45.100 0.153 0.000 0.769 107 G HN 0.498 nan 8.290 nan 0.000 0.549 108 Y N -0.259 120.198 120.300 0.261 0.000 2.490 108 Y HA 0.331 4.876 4.550 -0.008 0.000 0.281 108 Y C 1.671 177.610 175.900 0.064 0.000 1.174 108 Y CA -0.972 57.203 58.100 0.126 0.000 1.295 108 Y CB -0.158 38.330 38.460 0.046 0.000 1.062 108 Y HN 0.025 nan 8.280 nan 0.000 0.522 109 L N -0.418 120.878 121.223 0.121 0.000 4.137 109 L HA -0.358 3.977 4.340 -0.008 0.000 0.421 109 L C 1.429 178.215 176.870 -0.141 0.000 1.162 109 L CA 0.850 55.683 54.840 -0.012 0.000 0.978 109 L CB -2.088 39.981 42.059 0.017 0.000 1.957 109 L HN 0.500 nan 8.230 nan 0.000 0.978 110 G N -2.073 106.644 108.800 -0.138 0.000 2.148 110 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.254 110 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.254 110 G C 0.470 175.118 174.900 -0.421 0.000 0.981 110 G CA 0.360 45.312 45.100 -0.245 0.000 0.670 110 G HN 0.334 nan 8.290 nan 0.000 0.528 111 V N -1.550 118.086 119.914 -0.463 0.000 3.219 111 V HA 0.474 4.589 4.120 -0.008 0.000 0.240 111 V C 0.929 176.475 176.094 -0.914 0.000 1.222 111 V CA 1.012 62.807 62.300 -0.842 0.000 1.181 111 V CB -0.009 31.174 31.823 -1.067 0.000 0.941 111 V HN 0.229 nan 8.190 nan 0.000 0.471 112 F N 0.222 119.984 119.950 -0.312 0.000 2.572 112 F HA 0.522 5.044 4.527 -0.008 0.000 0.342 112 F C 1.110 176.724 175.800 -0.310 0.000 1.064 112 F CA -0.741 56.999 58.000 -0.433 0.000 1.008 112 F CB 0.910 39.560 39.000 -0.583 0.000 1.303 112 F HN -0.213 nan 8.300 nan 0.000 0.492 113 N N 0.233 118.904 118.700 -0.048 0.000 2.171 113 N HA 0.123 4.858 4.740 -0.008 0.000 0.212 113 N C -1.007 174.133 175.510 -0.616 0.000 1.184 113 N CA 0.107 52.993 53.050 -0.274 0.000 0.888 113 N CB 0.140 38.596 38.487 -0.052 0.000 1.038 113 N HN 0.732 nan 8.380 nan 0.000 0.517 114 N N -1.318 116.940 118.700 -0.738 0.000 3.387 114 N HA 0.049 4.784 4.740 -0.008 0.000 0.294 114 N C -0.531 174.712 175.510 -0.445 0.000 1.519 114 N CA -0.537 52.124 53.050 -0.649 0.000 0.875 114 N CB 0.120 38.483 38.487 -0.207 0.000 1.657 114 N HN -0.194 nan 8.380 nan 0.000 0.527 115 S N -2.169 113.395 115.700 -0.227 0.000 2.574 115 S HA 0.391 4.856 4.470 -0.008 0.000 0.242 115 S C -0.159 174.332 174.600 -0.182 0.000 0.982 115 S CA -0.356 57.645 58.200 -0.332 0.000 0.977 115 S CB -0.422 62.582 63.200 -0.326 0.000 0.814 115 S HN 0.419 nan 8.310 nan 0.000 0.464 116 K N 1.911 122.261 120.400 -0.083 0.000 2.087 116 K HA 0.346 4.661 4.320 -0.008 0.000 0.255 116 K C -0.157 176.457 176.600 0.024 0.000 0.988 116 K CA -0.339 55.937 56.287 -0.017 0.000 0.915 116 K CB 0.738 33.239 32.500 0.001 0.000 1.043 116 K HN 0.306 nan 8.250 nan 0.000 0.457 117 Q N 2.030 121.841 119.800 0.017 0.000 2.569 117 Q HA 0.096 4.431 4.340 -0.008 0.000 0.226 117 Q C -1.195 174.855 176.000 0.083 0.000 1.136 117 Q CA -0.302 55.528 55.803 0.045 0.000 0.947 117 Q CB 0.472 29.214 28.738 0.005 0.000 1.218 117 Q HN 0.377 nan 8.270 nan 0.000 0.547 118 D N 1.993 122.488 120.400 0.159 0.000 2.317 118 D HA 0.012 4.647 4.640 -0.008 0.000 0.234 118 D C 1.014 177.358 176.300 0.074 0.000 1.112 118 D CA -0.263 53.750 54.000 0.021 0.000 0.840 118 D CB 0.944 41.602 40.800 -0.236 0.000 1.078 118 D HN 0.684 nan 8.370 nan 0.000 0.486 119 N N 2.232 120.958 118.700 0.043 0.000 2.272 119 N HA -0.239 4.496 4.740 -0.008 0.000 0.185 119 N C 1.243 176.786 175.510 0.056 0.000 1.014 119 N CA 1.289 54.378 53.050 0.066 0.000 0.870 119 N CB -0.337 38.176 38.487 0.043 0.000 0.975 119 N HN 0.328 nan 8.380 nan 0.000 0.433 120 S N -0.520 115.161 115.700 -0.030 0.000 2.469 120 S HA -0.130 4.335 4.470 -0.008 0.000 0.238 120 S C 1.649 176.233 174.600 -0.027 0.000 0.998 120 S CA 0.203 58.367 58.200 -0.059 0.000 0.957 120 S CB -0.703 62.413 63.200 -0.140 0.000 0.764 120 S HN 0.302 nan 8.310 nan 0.000 0.514 121 Y N 1.684 122.014 120.300 0.049 0.000 2.293 121 Y HA 0.053 4.598 4.550 -0.008 0.000 0.291 121 Y C 1.545 177.475 175.900 0.049 0.000 1.137 121 Y CA 0.866 58.998 58.100 0.054 0.000 1.202 121 Y CB -0.838 37.712 38.460 0.149 0.000 0.990 121 Y HN 0.360 nan 8.280 nan 0.000 0.537 122 Q N 0.521 120.460 119.800 0.232 0.000 2.416 122 Q HA -0.207 4.129 4.340 -0.008 0.000 0.319 122 Q C -0.647 175.447 176.000 0.157 0.000 1.318 122 Q CA 0.874 56.780 55.803 0.171 0.000 0.915 122 Q CB -2.003 26.822 28.738 0.145 0.000 1.184 122 Q HN 0.254 nan 8.270 nan 0.000 0.444 123 T N 0.561 115.221 114.554 0.176 0.000 2.886 123 T HA 0.656 5.001 4.350 -0.008 0.000 0.292 123 T C -1.010 173.777 174.700 0.146 0.000 1.012 123 T CA -0.697 61.470 62.100 0.112 0.000 0.982 123 T CB 1.682 70.531 68.868 -0.033 0.000 1.018 123 T HN 0.249 nan 8.240 nan 0.000 0.451 124 L N 2.863 124.153 121.223 0.112 0.000 2.365 124 L HA 0.948 5.283 4.340 -0.008 0.000 0.273 124 L C -0.962 175.999 176.870 0.150 0.000 1.000 124 L CA -0.355 54.571 54.840 0.143 0.000 0.819 124 L CB 1.193 43.326 42.059 0.123 0.000 1.284 124 L HN 0.861 nan 8.230 nan 0.000 0.418 125 A N 3.716 126.666 122.820 0.216 0.000 2.606 125 A HA 0.806 5.121 4.320 -0.008 0.000 0.293 125 A C -1.893 175.859 177.584 0.280 0.000 1.082 125 A CA -0.561 51.618 52.037 0.237 0.000 0.685 125 A CB 1.866 20.998 19.000 0.220 0.000 1.284 125 A HN 0.491 nan 8.150 nan 0.000 0.408 126 V N 2.373 122.498 119.914 0.352 0.000 2.376 126 V HA 0.418 4.533 4.120 -0.008 0.000 0.287 126 V C -0.113 176.065 176.094 0.140 0.000 1.015 126 V CA -0.354 62.095 62.300 0.248 0.000 0.834 126 V CB 1.151 33.197 31.823 0.372 0.000 1.001 126 V HN 1.018 nan 8.190 nan 0.000 0.428 127 E N 4.051 124.222 120.200 -0.048 0.000 2.227 127 E HA 0.681 5.026 4.350 -0.008 0.000 0.268 127 E C -1.538 174.774 176.600 -0.480 0.000 0.990 127 E CA -0.727 55.632 56.400 -0.069 0.000 0.856 127 E CB 1.764 31.504 29.700 0.066 0.000 1.159 127 E HN 0.405 nan 8.360 nan 0.000 0.401 128 F N 1.199 121.215 119.950 0.109 0.000 2.691 128 F HA 0.209 4.731 4.527 -0.009 0.000 0.371 128 F C -0.500 175.364 175.800 0.106 0.000 1.159 128 F CA -0.949 57.143 58.000 0.153 0.000 1.174 128 F CB 1.281 40.296 39.000 0.024 0.000 1.419 128 F HN 0.425 nan 8.300 nan 0.000 0.514 129 D N 1.431 121.844 120.400 0.021 0.000 2.295 129 D HA 0.158 4.793 4.640 -0.008 0.000 0.248 129 D C 1.065 177.260 176.300 -0.174 0.000 1.154 129 D CA 0.099 54.012 54.000 -0.144 0.000 0.857 129 D CB 1.491 42.028 40.800 -0.438 0.000 1.117 129 D HN 0.539 nan 8.370 nan 0.000 0.468 130 T N 0.844 115.415 114.554 0.028 0.000 3.040 130 T HA 0.185 4.530 4.350 -0.008 0.000 0.250 130 T C 0.428 175.189 174.700 0.102 0.000 1.058 130 T CA -0.374 61.758 62.100 0.053 0.000 0.988 130 T CB -0.093 68.869 68.868 0.155 0.000 0.993 130 T HN 0.242 nan 8.240 nan 0.000 0.519 131 F N 1.784 121.709 119.950 -0.040 0.000 2.529 131 F HA 0.635 5.157 4.527 -0.008 0.000 0.320 131 F C -0.307 175.446 175.800 -0.078 0.000 1.118 131 F CA -1.191 56.780 58.000 -0.049 0.000 0.915 131 F CB 2.255 41.232 39.000 -0.038 0.000 1.161 131 F HN -0.064 nan 8.300 nan 0.000 0.445 132 S N 5.175 120.422 115.700 -0.755 0.000 2.411 132 S HA 0.329 4.794 4.470 -0.008 0.000 0.304 132 S C -0.307 173.913 174.600 -0.634 0.000 1.098 132 S CA -0.429 57.461 58.200 -0.518 0.000 1.068 132 S CB -0.697 62.260 63.200 -0.405 0.000 1.032 132 S HN 0.776 nan 8.310 nan 0.000 0.511 133 N N 4.981 123.376 118.700 -0.508 0.000 2.379 133 N HA 0.331 5.066 4.740 -0.008 0.000 0.260 133 N C -1.776 173.293 175.510 -0.734 0.000 1.254 133 N CA -1.534 51.076 53.050 -0.732 0.000 0.958 133 N CB 0.188 37.638 38.487 -1.728 0.000 1.208 133 N HN 0.247 nan 8.380 nan 0.000 0.532 134 P HA -0.117 nan 4.420 nan 0.000 0.219 134 P C 0.215 177.446 177.300 -0.114 0.000 1.146 134 P CA 1.220 64.179 63.100 -0.234 0.000 0.808 134 P CB 0.008 31.683 31.700 -0.043 0.000 0.779 135 W N -1.818 119.496 121.300 0.024 0.000 3.290 135 W HA 0.308 4.963 4.660 -0.009 0.000 0.287 135 W C -0.261 176.255 176.519 -0.006 0.000 1.288 135 W CA -0.352 57.001 57.345 0.013 0.000 1.725 135 W CB -0.821 28.655 29.460 0.027 0.000 1.103 135 W HN -0.240 nan 8.180 nan 0.000 0.670 136 D N 2.324 122.588 120.400 -0.227 0.000 2.332 136 D HA 0.248 4.883 4.640 -0.008 0.000 0.252 136 D C -1.952 174.263 176.300 -0.141 0.000 1.050 136 D CA -1.494 52.433 54.000 -0.121 0.000 0.970 136 D CB 1.105 41.819 40.800 -0.143 0.000 1.141 136 D HN -0.181 nan 8.370 nan 0.000 0.485 137 P HA 0.164 nan 4.420 nan 0.000 0.276 137 P C -2.050 175.157 177.300 -0.156 0.000 1.252 137 P CA -1.087 61.904 63.100 -0.182 0.000 0.802 137 P CB 0.734 32.279 31.700 -0.259 0.000 1.035 138 P HA -0.098 nan 4.420 nan 0.000 0.219 138 P C 0.095 177.343 177.300 -0.086 0.000 1.150 138 P CA 1.254 64.287 63.100 -0.113 0.000 0.814 138 P CB 0.235 31.880 31.700 -0.091 0.000 0.787 139 Q N 0.973 120.740 119.800 -0.055 0.000 2.297 139 Q HA 0.320 4.655 4.340 -0.008 0.000 0.267 139 Q C 0.043 176.092 176.000 0.082 0.000 1.006 139 Q CA 0.071 55.867 55.803 -0.012 0.000 0.896 139 Q CB 0.541 29.279 28.738 0.000 0.000 1.186 139 Q HN 0.081 nan 8.270 nan 0.000 0.392 140 V N 0.216 120.132 119.914 0.005 0.000 2.841 140 V HA 0.797 4.912 4.120 -0.008 0.000 0.310 140 V C -2.449 173.549 176.094 -0.160 0.000 1.090 140 V CA -2.320 59.959 62.300 -0.034 0.000 0.930 140 V CB 1.737 33.516 31.823 -0.074 0.000 1.014 140 V HN 0.668 nan 8.190 nan 0.000 0.425 141 P HA 0.476 nan 4.420 nan 0.000 0.276 141 P C -1.185 175.915 177.300 -0.333 0.000 1.261 141 P CA 0.116 62.957 63.100 -0.431 0.000 0.800 141 P CB 0.642 31.920 31.700 -0.703 0.000 1.066 142 H N -1.696 117.378 119.070 0.006 0.000 3.012 142 H HA 0.525 5.076 4.556 -0.008 0.000 0.367 142 H C -0.945 174.582 175.328 0.332 0.000 1.211 142 H CA -0.999 55.175 56.048 0.210 0.000 1.139 142 H CB 0.720 30.532 29.762 0.083 0.000 1.838 142 H HN 0.181 nan 8.280 nan 0.000 0.550 143 I N 1.092 121.891 120.570 0.381 0.000 2.499 143 I HA 0.521 4.687 4.170 -0.008 0.000 0.296 143 I C 0.602 176.778 176.117 0.098 0.000 0.992 143 I CA -0.354 60.938 61.300 -0.012 0.000 1.297 143 I CB 1.792 39.719 38.000 -0.120 0.000 1.410 143 I HN 0.780 nan 8.210 nan 0.000 0.507 144 G N 5.603 114.397 108.800 -0.011 0.000 2.719 144 G HA2 0.658 4.613 3.960 -0.008 0.000 0.298 144 G HA3 0.658 4.613 3.960 -0.008 0.000 0.298 144 G C -1.190 173.738 174.900 0.048 0.000 1.411 144 G CA -0.498 44.655 45.100 0.088 0.000 0.991 144 G HN 0.443 nan 8.290 nan 0.000 0.509 145 I N 1.991 122.605 120.570 0.073 0.000 2.312 145 I HA 0.240 4.405 4.170 -0.008 0.000 0.290 145 I C -0.928 175.245 176.117 0.093 0.000 1.008 145 I CA -0.672 60.687 61.300 0.099 0.000 1.226 145 I CB 1.594 39.654 38.000 0.101 0.000 1.371 145 I HN 0.232 nan 8.210 nan 0.000 0.468 146 D N 6.686 127.158 120.400 0.120 0.000 2.303 146 D HA 0.339 4.974 4.640 -0.008 0.000 0.236 146 D C -0.515 175.860 176.300 0.125 0.000 1.068 146 D CA -0.161 53.893 54.000 0.091 0.000 0.830 146 D CB 2.457 43.336 40.800 0.131 0.000 1.109 146 D HN 0.036 nan 8.370 nan 0.000 0.496 147 V N 3.951 123.905 119.914 0.067 0.000 2.284 147 V HA 0.199 4.314 4.120 -0.008 0.000 0.274 147 V C 0.309 176.453 176.094 0.084 0.000 1.023 147 V CA -0.834 61.522 62.300 0.092 0.000 0.808 147 V CB 0.529 32.394 31.823 0.069 0.000 1.035 147 V HN 0.544 nan 8.190 nan 0.000 0.445 148 N N 1.920 120.727 118.700 0.178 0.000 2.714 148 N HA -0.185 4.550 4.740 -0.008 0.000 0.250 148 N C -0.005 175.550 175.510 0.075 0.000 1.117 148 N CA 1.594 54.798 53.050 0.256 0.000 0.719 148 N CB -0.614 38.010 38.487 0.228 0.000 1.081 148 N HN 0.841 nan 8.380 nan 0.000 0.557 149 S N -1.170 114.312 115.700 -0.362 0.000 2.558 149 S HA 0.430 4.895 4.470 -0.008 0.000 0.277 149 S C 0.315 174.130 174.600 -1.309 0.000 1.143 149 S CA -0.677 57.024 58.200 -0.832 0.000 0.865 149 S CB 0.838 63.836 63.200 -0.336 0.000 1.102 149 S HN 0.016 nan 8.310 nan 0.000 0.454 150 I N 2.789 122.502 120.570 -1.428 0.000 3.111 150 I HA 0.278 4.443 4.170 -0.008 0.000 0.272 150 I C 1.138 177.000 176.117 -0.424 0.000 1.268 150 I CA 0.704 61.447 61.300 -0.928 0.000 1.467 150 I CB -0.229 37.335 38.000 -0.728 0.000 1.087 150 I HN 0.606 nan 8.210 nan 0.000 0.467 151 R N 0.980 121.251 120.500 -0.382 0.000 2.248 151 R HA 0.251 4.586 4.340 -0.008 0.000 0.337 151 R C -0.227 176.039 176.300 -0.056 0.000 1.106 151 R CA -0.119 55.931 56.100 -0.082 0.000 0.959 151 R CB 0.248 30.515 30.300 -0.054 0.000 1.075 151 R HN 0.177 nan 8.270 nan 0.000 0.480 152 S N 4.705 120.412 115.700 0.011 0.000 2.560 152 S HA 0.007 4.472 4.470 -0.008 0.000 0.284 152 S C 1.676 176.286 174.600 0.017 0.000 1.327 152 S CA -0.429 57.784 58.200 0.022 0.000 1.055 152 S CB 0.585 63.827 63.200 0.069 0.000 0.868 152 S HN 0.726 nan 8.310 nan 0.000 0.506 153 I N -0.530 120.053 120.570 0.022 0.000 3.111 153 I HA 0.287 4.452 4.170 -0.008 0.000 0.272 153 I C 0.608 176.742 176.117 0.029 0.000 1.268 153 I CA 0.731 62.046 61.300 0.024 0.000 1.467 153 I CB -0.043 37.977 38.000 0.032 0.000 1.087 153 I HN 0.352 nan 8.210 nan 0.000 0.467 154 K N 1.282 121.703 120.400 0.035 0.000 2.569 154 K HA 0.400 4.715 4.320 -0.008 0.000 0.259 154 K C -1.020 175.603 176.600 0.038 0.000 0.932 154 K CA -0.349 55.959 56.287 0.034 0.000 0.833 154 K CB 1.895 34.421 32.500 0.044 0.000 1.340 154 K HN 0.243 nan 8.250 nan 0.000 0.429 155 T N -0.043 114.524 114.554 0.021 0.000 2.906 155 T HA 0.545 4.890 4.350 -0.008 0.000 0.295 155 T C -1.232 173.505 174.700 0.061 0.000 1.075 155 T CA -0.780 61.337 62.100 0.028 0.000 1.005 155 T CB 1.925 70.723 68.868 -0.117 0.000 1.136 155 T HN 0.394 nan 8.240 nan 0.000 0.498 156 Q N 1.197 121.073 119.800 0.127 0.000 2.295 156 Q HA 0.511 4.846 4.340 -0.008 0.000 0.259 156 Q C -3.156 172.989 176.000 0.241 0.000 0.966 156 Q CA -1.742 54.160 55.803 0.164 0.000 0.763 156 Q CB 2.109 30.950 28.738 0.173 0.000 1.283 156 Q HN 0.433 nan 8.270 nan 0.000 0.445 157 P HA 0.323 nan 4.420 nan 0.000 0.271 157 P C -1.178 176.228 177.300 0.176 0.000 1.218 157 P CA -0.010 63.197 63.100 0.179 0.000 0.780 157 P CB 0.268 32.031 31.700 0.106 0.000 0.901 158 F N -1.056 118.807 119.950 -0.146 0.000 2.631 158 F HA 0.519 5.041 4.527 -0.008 0.000 0.308 158 F C -0.971 174.721 175.800 -0.180 0.000 1.097 158 F CA -1.439 56.217 58.000 -0.574 0.000 0.952 158 F CB 1.428 39.719 39.000 -1.182 0.000 1.307 158 F HN 0.188 nan 8.300 nan 0.000 0.450 159 Q N 3.069 122.899 119.800 0.050 0.000 2.267 159 Q HA 0.471 4.806 4.340 -0.008 0.000 0.255 159 Q C -1.305 174.803 176.000 0.180 0.000 0.923 159 Q CA -0.941 54.907 55.803 0.074 0.000 0.925 159 Q CB 1.555 30.410 28.738 0.194 0.000 1.195 159 Q HN 0.902 nan 8.270 nan 0.000 0.417 160 L N 3.610 124.840 121.223 0.011 0.000 2.397 160 L HA 0.215 4.550 4.340 -0.008 0.000 0.271 160 L C -0.840 176.013 176.870 -0.028 0.000 1.148 160 L CA 0.589 55.520 54.840 0.151 0.000 0.825 160 L CB 1.198 43.299 42.059 0.070 0.000 1.117 160 L HN 0.667 nan 8.230 nan 0.000 0.456 161 D N 2.709 122.942 120.400 -0.279 0.000 2.479 161 D HA 0.190 4.825 4.640 -0.008 0.000 0.247 161 D C -0.530 175.654 176.300 -0.193 0.000 1.119 161 D CA -0.278 53.446 54.000 -0.461 0.000 0.922 161 D CB 0.016 40.144 40.800 -1.119 0.000 1.014 161 D HN 0.394 nan 8.370 nan 0.000 0.510 162 N N 1.962 120.620 118.700 -0.069 0.000 2.160 162 N HA -0.014 4.722 4.740 -0.008 0.000 0.283 162 N C 1.428 176.943 175.510 0.009 0.000 1.363 162 N CA 1.665 54.713 53.050 -0.003 0.000 0.848 162 N CB 0.358 38.839 38.487 -0.010 0.000 1.127 162 N HN 0.726 nan 8.380 nan 0.000 0.493 163 G N 1.905 110.742 108.800 0.062 0.000 2.184 163 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.264 163 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.264 163 G C 0.133 175.086 174.900 0.088 0.000 0.975 163 G CA 0.229 45.374 45.100 0.076 0.000 0.642 163 G HN 0.611 nan 8.290 nan 0.000 0.536 164 Q N -0.143 119.700 119.800 0.072 0.000 2.317 164 Q HA 0.562 4.897 4.340 -0.008 0.000 0.229 164 Q C 0.597 176.710 176.000 0.188 0.000 0.984 164 Q CA -0.497 55.353 55.803 0.079 0.000 0.911 164 Q CB 1.581 30.304 28.738 -0.025 0.000 1.217 164 Q HN 0.263 nan 8.270 nan 0.000 0.501 165 V N 1.048 121.030 119.914 0.114 0.000 2.498 165 V HA 0.464 4.579 4.120 -0.008 0.000 0.279 165 V C 0.014 176.078 176.094 -0.050 0.000 1.048 165 V CA -0.488 61.829 62.300 0.029 0.000 0.967 165 V CB 0.904 32.678 31.823 -0.082 0.000 0.988 165 V HN 0.790 nan 8.190 nan 0.000 0.473 166 A N 4.948 127.494 122.820 -0.456 0.000 2.337 166 A HA 0.747 5.062 4.320 -0.008 0.000 0.329 166 A C -0.309 176.932 177.584 -0.571 0.000 1.146 166 A CA -0.800 50.739 52.037 -0.830 0.000 0.800 166 A CB 0.706 18.763 19.000 -1.571 0.000 1.220 166 A HN 0.750 nan 8.150 nan 0.000 0.472 167 N N 0.832 119.292 118.700 -0.399 0.000 2.408 167 N HA 0.516 5.251 4.740 -0.008 0.000 0.280 167 N C -1.063 174.256 175.510 -0.318 0.000 1.002 167 N CA -0.215 52.676 53.050 -0.264 0.000 0.907 167 N CB 1.880 40.277 38.487 -0.149 0.000 1.161 167 N HN 0.307 nan 8.380 nan 0.000 0.488 168 V N 1.874 121.541 119.914 -0.413 0.000 2.628 168 V HA 0.530 4.645 4.120 -0.008 0.000 0.306 168 V C -0.170 175.718 176.094 -0.344 0.000 1.045 168 V CA -0.737 61.275 62.300 -0.480 0.000 0.905 168 V CB 2.193 33.388 31.823 -1.046 0.000 0.997 168 V HN 0.298 nan 8.190 nan 0.000 0.436 169 V N 5.896 125.709 119.914 -0.168 0.000 2.525 169 V HA 0.554 4.669 4.120 -0.008 0.000 0.299 169 V C -0.613 175.472 176.094 -0.014 0.000 1.034 169 V CA -0.322 61.928 62.300 -0.083 0.000 0.863 169 V CB 1.851 33.641 31.823 -0.055 0.000 0.999 169 V HN 0.696 nan 8.190 nan 0.000 0.423 170 I N 4.607 125.187 120.570 0.017 0.000 2.436 170 I HA 0.584 4.749 4.170 -0.008 0.000 0.289 170 I C -0.439 175.717 176.117 0.065 0.000 1.010 170 I CA -0.516 60.835 61.300 0.086 0.000 1.098 170 I CB 2.017 40.107 38.000 0.149 0.000 1.266 170 I HN 0.519 nan 8.210 nan 0.000 0.434 171 K N 5.534 125.953 120.400 0.031 0.000 2.468 171 K HA 0.442 4.757 4.320 -0.008 0.000 0.252 171 K C -2.011 174.509 176.600 -0.132 0.000 0.932 171 K CA -0.690 55.556 56.287 -0.067 0.000 0.794 171 K CB 2.225 34.678 32.500 -0.077 0.000 1.241 171 K HN 0.478 nan 8.250 nan 0.000 0.428 172 Y N 3.030 122.995 120.300 -0.558 0.000 2.331 172 Y HA 0.355 4.902 4.550 -0.005 0.000 0.334 172 Y C -1.323 174.307 175.900 -0.451 0.000 0.960 172 Y CA -0.829 56.893 58.100 -0.631 0.000 1.130 172 Y CB 1.410 39.081 38.460 -1.315 0.000 1.164 172 Y HN 0.561 nan 8.280 nan 0.000 0.458 173 D N 5.360 125.252 120.400 -0.848 0.000 2.392 173 D HA 0.325 4.960 4.640 -0.008 0.000 0.228 173 D C 0.611 176.387 176.300 -0.874 0.000 1.074 173 D CA 0.061 53.684 54.000 -0.629 0.000 0.838 173 D CB 1.994 42.576 40.800 -0.364 0.000 1.067 173 D HN 0.810 nan 8.370 nan 0.000 0.511 174 A N 2.299 124.747 122.820 -0.621 0.000 1.972 174 A HA -0.182 4.133 4.320 -0.008 0.000 0.219 174 A C 2.100 179.549 177.584 -0.225 0.000 1.169 174 A CA 1.789 53.605 52.037 -0.368 0.000 0.635 174 A CB -0.223 18.753 19.000 -0.040 0.000 0.810 174 A HN 0.534 nan 8.150 nan 0.000 0.446 175 S N 0.310 115.891 115.700 -0.198 0.000 2.368 175 S HA -0.140 4.325 4.470 -0.008 0.000 0.224 175 S C 1.962 176.485 174.600 -0.129 0.000 1.029 175 S CA 1.642 59.766 58.200 -0.127 0.000 0.988 175 S CB -0.744 62.395 63.200 -0.102 0.000 0.838 175 S HN 0.909 nan 8.310 nan 0.000 0.462 176 S N 0.809 116.403 115.700 -0.176 0.000 2.517 176 S HA 0.294 4.759 4.470 -0.008 0.000 0.214 176 S C 0.616 175.128 174.600 -0.146 0.000 0.991 176 S CA 0.018 58.134 58.200 -0.140 0.000 0.906 176 S CB -0.530 62.589 63.200 -0.136 0.000 0.789 176 S HN 0.541 nan 8.310 nan 0.000 0.513 177 K N 0.280 120.535 120.400 -0.241 0.000 3.281 177 K HA -0.124 4.191 4.320 -0.008 0.000 0.295 177 K C -0.765 175.778 176.600 -0.094 0.000 1.233 177 K CA 0.741 56.932 56.287 -0.159 0.000 0.866 177 K CB -2.033 30.471 32.500 0.006 0.000 1.265 177 K HN 0.541 nan 8.250 nan 0.000 0.482 178 I N 1.665 122.097 120.570 -0.230 0.000 2.342 178 I HA 0.162 4.328 4.170 -0.008 0.000 0.291 178 I C 0.014 176.106 176.117 -0.041 0.000 1.010 178 I CA -0.909 60.334 61.300 -0.094 0.000 1.308 178 I CB 0.809 38.748 38.000 -0.102 0.000 1.400 178 I HN -0.008 nan 8.210 nan 0.000 0.488 179 L N 8.499 129.805 121.223 0.139 0.000 2.305 179 L HA 0.588 4.923 4.340 -0.008 0.000 0.284 179 L C -1.099 175.840 176.870 0.115 0.000 1.013 179 L CA -0.380 54.589 54.840 0.216 0.000 0.819 179 L CB 1.393 43.624 42.059 0.287 0.000 1.227 179 L HN 0.494 nan 8.230 nan 0.000 0.417 180 L N 5.242 126.513 121.223 0.081 0.000 2.354 180 L HA 1.004 5.339 4.340 -0.008 0.000 0.269 180 L C -1.043 175.879 176.870 0.086 0.000 1.005 180 L CA -0.193 54.685 54.840 0.064 0.000 0.819 180 L CB 1.969 44.041 42.059 0.022 0.000 1.311 180 L HN 0.746 nan 8.230 nan 0.000 0.423 181 A N 3.944 126.818 122.820 0.091 0.000 2.422 181 A HA 0.848 5.163 4.320 -0.008 0.000 0.302 181 A C -1.705 175.935 177.584 0.093 0.000 1.041 181 A CA -0.525 51.578 52.037 0.110 0.000 0.708 181 A CB 1.792 20.877 19.000 0.141 0.000 1.257 181 A HN 0.574 nan 8.150 nan 0.000 0.414 182 V N 2.377 122.337 119.914 0.076 0.000 2.709 182 V HA 0.614 4.729 4.120 -0.008 0.000 0.308 182 V C -0.704 175.412 176.094 0.037 0.000 1.062 182 V CA -0.471 61.864 62.300 0.058 0.000 0.901 182 V CB 1.766 33.599 31.823 0.017 0.000 1.003 182 V HN 0.886 nan 8.190 nan 0.000 0.425 183 L N 5.046 126.303 121.223 0.057 0.000 2.385 183 L HA 0.870 5.205 4.340 -0.008 0.000 0.273 183 L C -1.371 175.488 176.870 -0.018 0.000 0.990 183 L CA -0.350 54.465 54.840 -0.041 0.000 0.821 183 L CB 1.884 43.886 42.059 -0.094 0.000 1.279 183 L HN 0.491 nan 8.230 nan 0.000 0.412 184 V N 4.251 124.082 119.914 -0.138 0.000 2.656 184 V HA 0.389 4.504 4.120 -0.008 0.000 0.307 184 V C -1.329 174.682 176.094 -0.137 0.000 1.051 184 V CA -0.541 61.713 62.300 -0.076 0.000 0.893 184 V CB 1.898 33.686 31.823 -0.059 0.000 0.999 184 V HN 0.514 nan 8.190 nan 0.000 0.426 185 Y N 5.451 125.761 120.300 0.017 0.000 2.478 185 Y HA 0.383 4.928 4.550 -0.008 0.000 0.329 185 Y C -1.771 174.121 175.900 -0.013 0.000 0.967 185 Y CA -2.298 55.802 58.100 0.001 0.000 1.255 185 Y CB 1.850 40.350 38.460 0.067 0.000 1.103 185 Y HN 0.485 nan 8.280 nan 0.000 0.497 186 P HA -0.210 nan 4.420 nan 0.000 0.218 186 P C 1.652 178.989 177.300 0.060 0.000 1.148 186 P CA 2.166 65.302 63.100 0.061 0.000 0.822 186 P CB 0.320 32.034 31.700 0.023 0.000 0.784 187 S N -0.599 115.148 115.700 0.078 0.000 2.365 187 S HA -0.188 4.277 4.470 -0.008 0.000 0.225 187 S C 1.991 176.599 174.600 0.012 0.000 1.039 187 S CA 2.030 60.245 58.200 0.025 0.000 1.033 187 S CB -1.481 61.714 63.200 -0.008 0.000 0.887 187 S HN 0.307 nan 8.310 nan 0.000 0.447 188 S N -0.717 115.002 115.700 0.032 0.000 2.505 188 S HA 0.550 5.015 4.470 -0.008 0.000 0.216 188 S C 1.604 176.227 174.600 0.039 0.000 1.018 188 S CA 0.519 58.731 58.200 0.021 0.000 0.911 188 S CB 0.099 63.301 63.200 0.004 0.000 0.818 188 S HN 1.549 nan 8.310 nan 0.000 0.497 189 G N 1.357 110.194 108.800 0.063 0.000 2.176 189 G HA2 -0.123 3.832 3.960 -0.008 0.000 0.253 189 G HA3 -0.123 3.832 3.960 -0.008 0.000 0.253 189 G C 0.343 175.258 174.900 0.025 0.000 0.979 189 G CA -0.059 45.062 45.100 0.036 0.000 0.641 189 G HN 1.345 nan 8.290 nan 0.000 0.530 190 A N -0.051 122.809 122.820 0.068 0.000 2.511 190 A HA 0.606 4.921 4.320 -0.008 0.000 0.242 190 A C 0.357 177.883 177.584 -0.096 0.000 1.069 190 A CA 0.678 52.703 52.037 -0.018 0.000 0.763 190 A CB 0.157 19.243 19.000 0.143 0.000 1.001 190 A HN 0.955 nan 8.150 nan 0.000 0.498 191 I N 1.709 122.084 120.570 -0.324 0.000 2.499 191 I HA 0.414 4.579 4.170 -0.008 0.000 0.288 191 I C -1.357 174.499 176.117 -0.434 0.000 1.048 191 I CA -0.319 60.838 61.300 -0.238 0.000 1.062 191 I CB 1.823 39.751 38.000 -0.121 0.000 1.238 191 I HN 0.659 nan 8.210 nan 0.000 0.426 192 Y N 2.921 123.248 120.300 0.045 0.000 2.462 192 Y HA 0.668 5.213 4.550 -0.007 0.000 0.346 192 Y C 0.330 176.255 175.900 0.042 0.000 0.976 192 Y CA -0.806 57.334 58.100 0.066 0.000 1.044 192 Y CB 2.461 40.978 38.460 0.095 0.000 1.230 192 Y HN 0.532 nan 8.280 nan 0.000 0.455 193 T N 0.900 115.572 114.554 0.196 0.000 2.903 193 T HA 0.838 5.183 4.350 -0.008 0.000 0.299 193 T C -1.299 173.474 174.700 0.122 0.000 1.093 193 T CA -0.700 61.474 62.100 0.124 0.000 1.002 193 T CB 2.024 70.935 68.868 0.071 0.000 1.127 193 T HN 0.744 nan 8.240 nan 0.000 0.488 194 I N 0.756 121.384 120.570 0.095 0.000 2.787 194 I HA 0.710 4.875 4.170 -0.008 0.000 0.294 194 I C -1.749 174.412 176.117 0.072 0.000 1.365 194 I CA -0.768 60.583 61.300 0.085 0.000 1.029 194 I CB 1.724 39.775 38.000 0.085 0.000 1.313 194 I HN 1.266 nan 8.210 nan 0.000 0.431 195 A N 4.844 127.702 122.820 0.064 0.000 2.594 195 A HA 0.878 5.193 4.320 -0.008 0.000 0.295 195 A C -1.541 176.078 177.584 0.059 0.000 1.071 195 A CA -0.382 51.692 52.037 0.061 0.000 0.685 195 A CB 2.113 21.138 19.000 0.042 0.000 1.285 195 A HN 0.665 nan 8.150 nan 0.000 0.405 196 E N 0.200 120.442 120.200 0.068 0.000 2.416 196 E HA 0.539 4.884 4.350 -0.008 0.000 0.280 196 E C -1.726 174.920 176.600 0.077 0.000 1.055 196 E CA -0.628 55.811 56.400 0.065 0.000 0.825 196 E CB 1.061 30.803 29.700 0.070 0.000 1.312 196 E HN 0.494 nan 8.360 nan 0.000 0.452 197 I N 2.360 122.969 120.570 0.065 0.000 2.371 197 I HA 0.358 4.523 4.170 -0.008 0.000 0.290 197 I C -0.397 175.780 176.117 0.100 0.000 1.028 197 I CA -0.537 60.807 61.300 0.072 0.000 1.345 197 I CB 0.574 38.600 38.000 0.043 0.000 1.407 197 I HN 0.289 nan 8.210 nan 0.000 0.501 198 V N 5.558 125.569 119.914 0.162 0.000 2.612 198 V HA 0.233 4.348 4.120 -0.008 0.000 0.301 198 V C -0.384 175.823 176.094 0.187 0.000 1.059 198 V CA -0.795 61.595 62.300 0.150 0.000 0.886 198 V CB 2.411 34.319 31.823 0.140 0.000 1.007 198 V HN 0.614 nan 8.190 nan 0.000 0.426 199 D N 3.656 124.106 120.400 0.083 0.000 2.456 199 D HA 0.203 4.838 4.640 -0.008 0.000 0.219 199 D C 1.191 177.465 176.300 -0.044 0.000 1.126 199 D CA -0.205 53.825 54.000 0.051 0.000 0.890 199 D CB 1.866 42.659 40.800 -0.012 0.000 1.025 199 D HN 0.430 nan 8.370 nan 0.000 0.511 200 V N 3.076 122.953 119.914 -0.063 0.000 2.568 200 V HA -0.270 3.845 4.120 -0.008 0.000 0.253 200 V C 2.025 177.921 176.094 -0.330 0.000 1.072 200 V CA 1.931 64.131 62.300 -0.167 0.000 1.084 200 V CB -0.970 30.746 31.823 -0.177 0.000 0.676 200 V HN 0.558 nan 8.190 nan 0.000 0.469 201 K N 0.470 120.538 120.400 -0.553 0.000 2.365 201 K HA -0.087 4.228 4.320 -0.008 0.000 0.199 201 K C 1.870 178.059 176.600 -0.686 0.000 1.045 201 K CA 1.518 57.074 56.287 -1.218 0.000 0.962 201 K CB -0.331 31.373 32.500 -1.327 0.000 0.759 201 K HN 0.598 nan 8.250 nan 0.000 0.469 202 Q N 0.475 120.084 119.800 -0.319 0.000 2.408 202 Q HA 0.061 4.396 4.340 -0.008 0.000 0.205 202 Q C 1.460 177.429 176.000 -0.051 0.000 0.919 202 Q CA 0.334 56.050 55.803 -0.144 0.000 0.932 202 Q CB 0.702 29.390 28.738 -0.084 0.000 1.058 202 Q HN 0.185 nan 8.270 nan 0.000 0.517 203 V N -0.073 119.812 119.914 -0.049 0.000 2.840 203 V HA 0.097 4.212 4.120 -0.008 0.000 0.234 203 V C 0.879 177.031 176.094 0.097 0.000 1.159 203 V CA 0.347 62.669 62.300 0.036 0.000 1.194 203 V CB 0.232 32.076 31.823 0.036 0.000 0.971 203 V HN 0.127 nan 8.190 nan 0.000 0.494 204 L N 2.569 123.855 121.223 0.105 0.000 2.421 204 L HA 0.388 4.723 4.340 -0.008 0.000 0.263 204 L C -2.183 174.942 176.870 0.426 0.000 1.122 204 L CA -1.651 53.316 54.840 0.212 0.000 0.804 204 L CB 0.649 42.820 42.059 0.186 0.000 1.150 204 L HN 0.138 nan 8.230 nan 0.000 0.457 205 P HA 0.124 nan 4.420 nan 0.000 0.277 205 P C -0.169 177.294 177.300 0.271 0.000 1.271 205 P CA -0.412 62.883 63.100 0.324 0.000 0.795 205 P CB 0.887 32.701 31.700 0.190 0.000 1.101 206 E N -0.524 119.605 120.200 -0.117 0.000 2.110 206 E HA -0.135 4.211 4.350 -0.008 0.000 0.193 206 E C -0.119 176.358 176.600 -0.206 0.000 0.988 206 E CA 1.489 57.584 56.400 -0.508 0.000 0.804 206 E CB -0.087 29.266 29.700 -0.579 0.000 0.745 206 E HN 0.457 nan 8.360 nan 0.000 0.458 207 W N 0.357 121.647 121.300 -0.017 0.000 2.573 207 W HA 0.405 5.061 4.660 -0.006 0.000 0.326 207 W C -0.513 176.022 176.519 0.026 0.000 1.049 207 W CA -0.809 56.541 57.345 0.009 0.000 1.220 207 W CB 1.385 30.799 29.460 -0.077 0.000 1.373 207 W HN -0.265 nan 8.180 nan 0.000 0.507 208 V N -0.763 119.299 119.914 0.247 0.000 3.130 208 V HA 0.641 4.757 4.120 -0.008 0.000 0.310 208 V C -1.143 174.999 176.094 0.080 0.000 1.158 208 V CA -1.028 61.349 62.300 0.127 0.000 1.029 208 V CB 2.152 34.007 31.823 0.053 0.000 1.057 208 V HN 0.343 nan 8.190 nan 0.000 0.436 209 D N 1.338 121.740 120.400 0.005 0.000 2.185 209 D HA 0.680 5.315 4.640 -0.008 0.000 0.247 209 D C -0.283 175.898 176.300 -0.198 0.000 1.027 209 D CA 0.011 53.982 54.000 -0.048 0.000 0.861 209 D CB 1.994 42.772 40.800 -0.037 0.000 1.202 209 D HN 0.992 nan 8.370 nan 0.000 0.453 210 V N -0.802 118.982 119.914 -0.217 0.000 2.715 210 V HA 1.053 5.168 4.120 -0.008 0.000 0.310 210 V C 0.284 176.227 176.094 -0.253 0.000 1.054 210 V CA -0.470 61.612 62.300 -0.362 0.000 0.928 210 V CB 1.469 33.080 31.823 -0.354 0.000 1.007 210 V HN 0.602 nan 8.190 nan 0.000 0.437 211 G N 2.380 110.776 108.800 -0.673 0.000 2.548 211 G HA2 0.643 4.598 3.960 -0.008 0.000 0.301 211 G HA3 0.643 4.598 3.960 -0.008 0.000 0.301 211 G C -1.933 172.566 174.900 -0.669 0.000 1.349 211 G CA -0.983 43.802 45.100 -0.525 0.000 0.792 211 G HN 0.884 nan 8.290 nan 0.000 0.481 212 L N 0.251 121.223 121.223 -0.419 0.000 2.370 212 L HA 0.816 5.151 4.340 -0.008 0.000 0.266 212 L C -0.134 176.728 176.870 -0.014 0.000 1.002 212 L CA -0.921 53.731 54.840 -0.313 0.000 0.818 212 L CB 2.294 43.933 42.059 -0.699 0.000 1.325 212 L HN 0.597 nan 8.230 nan 0.000 0.418 213 S N 0.438 116.129 115.700 -0.015 0.000 2.546 213 S HA 0.907 5.372 4.470 -0.008 0.000 0.274 213 S C -0.824 173.669 174.600 -0.179 0.000 1.121 213 S CA -0.323 57.818 58.200 -0.098 0.000 0.887 213 S CB 2.043 65.119 63.200 -0.206 0.000 1.094 213 S HN 0.838 nan 8.310 nan 0.000 0.474 214 G N 0.942 109.609 108.800 -0.223 0.000 2.660 214 G HA2 0.849 4.804 3.960 -0.008 0.000 0.294 214 G HA3 0.849 4.804 3.960 -0.008 0.000 0.294 214 G C -1.330 173.368 174.900 -0.336 0.000 1.369 214 G CA -0.246 44.637 45.100 -0.362 0.000 0.912 214 G HN 1.189 nan 8.290 nan 0.000 0.479 215 A N 0.283 122.831 122.820 -0.453 0.000 2.547 215 A HA 0.903 5.219 4.320 -0.008 0.000 0.297 215 A C -0.025 177.530 177.584 -0.048 0.000 1.056 215 A CA -0.053 51.871 52.037 -0.189 0.000 0.688 215 A CB 1.432 20.369 19.000 -0.105 0.000 1.282 215 A HN 1.625 nan 8.150 nan 0.000 0.400 216 T N -0.450 114.177 114.554 0.122 0.000 2.937 216 T HA 0.771 5.116 4.350 -0.008 0.000 0.283 216 T C 0.817 175.673 174.700 0.260 0.000 1.012 216 T CA -0.077 62.169 62.100 0.244 0.000 0.997 216 T CB 1.204 70.233 68.868 0.268 0.000 1.136 216 T HN 1.632 nan 8.240 nan 0.000 0.551 217 G N -0.781 108.144 108.800 0.209 0.000 2.699 217 G HA2 0.429 4.384 3.960 -0.008 0.000 0.246 217 G HA3 0.429 4.384 3.960 -0.008 0.000 0.246 217 G C 0.958 175.921 174.900 0.106 0.000 1.219 217 G CA -0.353 44.793 45.100 0.077 0.000 0.866 217 G HN 1.124 nan 8.290 nan 0.000 0.572 218 A N -0.463 122.123 122.820 -0.390 0.000 2.251 218 A HA 0.295 4.610 4.320 -0.008 0.000 0.209 218 A C 1.101 178.653 177.584 -0.055 0.000 1.187 218 A CA 0.946 52.635 52.037 -0.579 0.000 0.823 218 A CB -0.269 18.048 19.000 -1.138 0.000 0.846 218 A HN 0.773 nan 8.150 nan 0.000 0.486 219 Q N -1.146 118.557 119.800 -0.162 0.000 2.451 219 Q HA 0.537 4.873 4.340 -0.008 0.000 0.281 219 Q C -0.372 174.949 176.000 -1.131 0.000 1.099 219 Q CA -1.110 54.361 55.803 -0.552 0.000 0.806 219 Q CB 1.217 29.720 28.738 -0.393 0.000 1.419 219 Q HN 0.199 nan 8.270 nan 0.000 0.427 220 R N 0.917 120.340 120.500 -1.796 0.000 2.494 220 R HA -0.134 4.201 4.340 -0.008 0.000 0.291 220 R C -0.669 175.106 176.300 -0.874 0.000 0.953 220 R CA 1.308 56.284 56.100 -1.874 0.000 1.098 220 R CB -0.120 29.594 30.300 -0.976 0.000 0.911 220 R HN 0.867 nan 8.270 nan 0.000 0.407 221 D N 0.888 120.933 120.400 -0.591 0.000 3.077 221 D HA -0.208 4.428 4.640 -0.008 0.000 0.217 221 D C -0.606 175.691 176.300 -0.005 0.000 1.162 221 D CA 1.628 55.558 54.000 -0.117 0.000 0.943 221 D CB -0.999 39.636 40.800 -0.274 0.000 1.122 221 D HN 0.661 nan 8.370 nan 0.000 0.413 222 A N -0.040 122.745 122.820 -0.059 0.000 3.004 222 A HA 0.625 4.940 4.320 -0.008 0.000 0.286 222 A C 0.629 178.292 177.584 0.132 0.000 1.632 222 A CA 0.803 52.844 52.037 0.007 0.000 1.339 222 A CB 0.033 18.973 19.000 -0.100 0.000 1.136 222 A HN 0.463 nan 8.150 nan 0.000 0.577 223 A N 1.755 124.682 122.820 0.179 0.000 2.588 223 A HA 0.914 5.229 4.320 -0.008 0.000 0.290 223 A C -0.706 176.958 177.584 0.133 0.000 1.136 223 A CA -0.262 51.895 52.037 0.199 0.000 0.681 223 A CB 1.209 20.361 19.000 0.253 0.000 1.282 223 A HN 0.939 nan 8.150 nan 0.000 0.421 224 E N -0.967 119.270 120.200 0.062 0.000 2.429 224 E HA 0.548 4.893 4.350 -0.008 0.000 0.280 224 E C -0.737 175.718 176.600 -0.243 0.000 1.068 224 E CA -0.458 55.896 56.400 -0.076 0.000 0.837 224 E CB 0.936 30.579 29.700 -0.094 0.000 1.357 224 E HN 0.892 nan 8.360 nan 0.000 0.455 225 T N -1.300 113.114 114.554 -0.234 0.000 2.882 225 T HA 0.418 4.763 4.350 -0.008 0.000 0.287 225 T C -0.339 174.073 174.700 -0.481 0.000 1.014 225 T CA -0.341 61.629 62.100 -0.216 0.000 1.049 225 T CB 0.453 69.284 68.868 -0.062 0.000 1.001 225 T HN 0.597 nan 8.240 nan 0.000 0.525 226 H N -0.060 119.035 119.070 0.040 0.000 2.514 226 H HA 0.340 4.891 4.556 -0.008 0.000 0.226 226 H C -1.141 174.162 175.328 -0.042 0.000 1.421 226 H CA -0.816 55.245 56.048 0.021 0.000 1.394 226 H CB 0.195 29.944 29.762 -0.022 0.000 1.701 226 H HN 0.560 nan 8.280 nan 0.000 0.515 227 D N 1.482 121.897 120.400 0.024 0.000 2.177 227 D HA 0.313 4.948 4.640 -0.008 0.000 0.247 227 D C -0.024 176.140 176.300 -0.228 0.000 1.063 227 D CA -0.407 53.500 54.000 -0.155 0.000 0.867 227 D CB 2.570 43.233 40.800 -0.228 0.000 1.168 227 D HN 0.104 nan 8.370 nan 0.000 0.445 228 V N 2.592 122.312 119.914 -0.324 0.000 2.540 228 V HA 0.176 4.291 4.120 -0.008 0.000 0.302 228 V C -0.166 175.891 176.094 -0.061 0.000 1.035 228 V CA -0.619 61.614 62.300 -0.112 0.000 0.873 228 V CB 1.429 33.222 31.823 -0.050 0.000 0.992 228 V HN 0.518 nan 8.190 nan 0.000 0.428 229 Y N 1.612 122.191 120.300 0.465 0.000 2.524 229 Y HA 0.277 4.822 4.550 -0.008 0.000 0.270 229 Y C 1.284 177.411 175.900 0.378 0.000 1.094 229 Y CA 0.408 58.758 58.100 0.416 0.000 1.276 229 Y CB 0.584 39.190 38.460 0.242 0.000 1.130 229 Y HN 0.728 nan 8.280 nan 0.000 0.536 230 S N -2.199 113.807 115.700 0.512 0.000 2.596 230 S HA 0.557 5.022 4.470 -0.008 0.000 0.270 230 S C -1.989 172.907 174.600 0.492 0.000 1.155 230 S CA -0.747 57.606 58.200 0.256 0.000 0.827 230 S CB 2.367 65.716 63.200 0.248 0.000 1.130 230 S HN 0.198 nan 8.310 nan 0.000 0.467 231 W N 1.879 123.297 121.300 0.197 0.000 3.827 231 W HA 0.629 5.284 4.660 -0.009 0.000 0.307 231 W C -1.422 175.348 176.519 0.419 0.000 1.204 231 W CA -0.185 57.410 57.345 0.418 0.000 1.250 231 W CB 1.335 31.138 29.460 0.571 0.000 1.281 231 W HN 1.279 nan 8.180 nan 0.000 0.494 232 S N 4.505 120.330 115.700 0.209 0.000 2.599 232 S HA 0.912 5.378 4.470 -0.008 0.000 0.287 232 S C -1.564 172.690 174.600 -0.577 0.000 1.105 232 S CA -0.644 57.390 58.200 -0.277 0.000 0.899 232 S CB 2.810 65.930 63.200 -0.133 0.000 1.100 232 S HN 0.746 nan 8.310 nan 0.000 0.482 233 F N 0.999 120.194 119.950 -1.259 0.000 2.628 233 F HA 0.663 5.186 4.527 -0.007 0.000 0.309 233 F C -1.393 174.034 175.800 -0.621 0.000 1.108 233 F CA -0.288 57.123 58.000 -0.982 0.000 0.971 233 F CB 1.843 39.986 39.000 -1.430 0.000 1.279 233 F HN 1.065 nan 8.300 nan 0.000 0.441 234 H N 3.637 122.032 119.070 -1.124 0.000 2.954 234 H HA 0.837 5.387 4.556 -0.009 0.000 0.361 234 H C -2.026 172.864 175.328 -0.730 0.000 1.122 234 H CA -0.141 55.504 56.048 -0.672 0.000 1.217 234 H CB 1.827 31.362 29.762 -0.378 0.000 1.776 234 H HN 0.961 nan 8.280 nan 0.000 0.533 235 A N 3.256 125.478 122.820 -0.997 0.000 2.475 235 A HA 0.674 4.989 4.320 -0.008 0.000 0.301 235 A C -1.185 176.066 177.584 -0.555 0.000 1.059 235 A CA -0.386 51.316 52.037 -0.558 0.000 0.710 235 A CB 1.826 20.795 19.000 -0.053 0.000 1.288 235 A HN 0.608 nan 8.150 nan 0.000 0.408 236 S N 0.874 116.398 115.700 -0.294 0.000 2.733 236 S HA 0.543 5.008 4.470 -0.008 0.000 0.294 236 S C -1.614 172.954 174.600 -0.053 0.000 1.149 236 S CA -0.395 57.717 58.200 -0.146 0.000 1.034 236 S CB 0.729 63.889 63.200 -0.067 0.000 1.015 236 S HN 1.181 nan 8.310 nan 0.000 0.486 237 L N 8.103 129.295 121.223 -0.052 0.000 2.264 237 L HA 0.634 4.969 4.340 -0.008 0.000 0.287 237 L C -2.283 174.558 176.870 -0.048 0.000 1.039 237 L CA -1.751 53.048 54.840 -0.069 0.000 0.829 237 L CB 1.058 43.011 42.059 -0.177 0.000 1.211 237 L HN 0.394 nan 8.230 nan 0.000 0.427 238 P HA 0.104 nan 4.420 nan 0.000 0.272 238 P C -1.089 176.200 177.300 -0.017 0.000 1.223 238 P CA -0.283 62.808 63.100 -0.015 0.000 0.784 238 P CB 0.569 32.264 31.700 -0.008 0.000 0.923 239 E N 1.106 121.304 120.200 -0.004 0.000 2.319 239 E HA 0.461 4.806 4.350 -0.008 0.000 0.268 239 E C -0.513 176.090 176.600 0.005 0.000 1.050 239 E CA -0.541 55.860 56.400 0.003 0.000 0.878 239 E CB 0.725 30.431 29.700 0.011 0.000 1.066 239 E HN 0.334 nan 8.360 nan 0.000 0.406 240 T N 0.657 115.217 114.554 0.010 0.000 2.560 240 T HA 0.599 4.944 4.350 -0.008 0.000 0.208 240 T C -0.323 174.384 174.700 0.012 0.000 0.757 240 T CA 0.014 62.119 62.100 0.010 0.000 1.366 240 T CB 0.341 69.215 68.868 0.010 0.000 1.689 240 T HN 0.869 nan 8.240 nan 0.000 0.447 241 N N 0.000 118.705 118.700 0.009 0.000 1.763 241 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 241 N CA 0.000 nan 53.050 nan 0.000 0.885 241 N CB 0.000 nan 38.487 nan 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667