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 2whs_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVIAKQMTYK VYMSGTVNGH YFEVEGDGKG KPYEGEQTVK LTVTKGGPLP DATA SEQUENCE FAWDILSPQL XXXSIPFTKY PEDIPDYFKQ SFPEGYTWER SMNFEDGAVC DATA SEQUENCE TVSNDSSIQG NCFIYNVKIS GENFPPNGPV MQKKTQGWEP STERLFARDG DATA SEQUENCE MLIGNDYMAL KLEGGGHYLC EFKSTYKAKK PVRMPGRHEI DRKLDVTSHN DATA SEQUENCE RDYTSVEQCE IAIARHSL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.644 174.600 0.073 0.000 1.055 2 S CA 0.000 58.232 58.200 0.054 0.000 1.107 2 S CB 0.000 63.221 63.200 0.034 0.000 0.593 3 V N 0.704 120.644 119.914 0.043 0.000 0.402 3 V HA -0.240 3.880 4.120 0.001 0.000 0.092 3 V C -0.035 176.045 176.094 -0.023 0.000 2.689 3 V CA 2.022 64.337 62.300 0.025 0.000 3.787 3 V CB -1.132 30.738 31.823 0.078 0.000 1.047 3 V HN 0.606 nan 8.190 nan 0.000 1.102 4 I N 1.083 121.679 120.570 0.043 0.000 2.328 4 I HA 0.681 4.852 4.170 0.001 0.000 0.287 4 I C 0.481 176.692 176.117 0.156 0.000 1.012 4 I CA 0.552 61.869 61.300 0.028 0.000 1.195 4 I CB 1.429 39.463 38.000 0.056 0.000 1.350 4 I HN 0.389 nan 8.210 nan 0.000 0.464 5 A N 6.300 129.159 122.820 0.064 0.000 2.280 5 A HA 0.349 4.669 4.320 0.001 0.000 0.268 5 A C 1.161 178.882 177.584 0.228 0.000 1.111 5 A CA -0.258 51.841 52.037 0.104 0.000 0.814 5 A CB 0.464 19.481 19.000 0.029 0.000 1.093 5 A HN 0.768 nan 8.150 nan 0.000 0.498 6 K N -1.055 119.448 120.400 0.172 0.000 2.288 6 K HA -0.062 4.258 4.320 0.001 0.000 0.201 6 K C 0.343 177.065 176.600 0.204 0.000 1.048 6 K CA 1.144 57.563 56.287 0.220 0.000 0.956 6 K CB 0.085 32.643 32.500 0.096 0.000 0.746 6 K HN 0.645 nan 8.250 nan 0.000 0.461 7 Q N 0.393 120.281 119.800 0.146 0.000 2.292 7 Q HA 0.293 4.633 4.340 0.001 0.000 0.270 7 Q C -1.370 174.709 176.000 0.132 0.000 1.024 7 Q CA -0.335 55.560 55.803 0.153 0.000 0.768 7 Q CB 1.261 30.065 28.738 0.110 0.000 1.250 7 Q HN -0.109 nan 8.270 nan 0.000 0.447 8 M N 1.585 121.319 119.600 0.224 0.000 2.619 8 M HA 0.542 5.022 4.480 0.001 0.000 0.297 8 M C -0.225 176.288 176.300 0.355 0.000 1.229 8 M CA -0.658 54.767 55.300 0.209 0.000 0.860 8 M CB 1.832 34.532 32.600 0.168 0.000 1.741 8 M HN 0.808 nan 8.290 nan 0.000 0.462 9 T N -1.117 113.586 114.554 0.248 0.000 2.905 9 T HA 0.903 5.253 4.350 0.001 0.000 0.283 9 T C -0.993 173.961 174.700 0.424 0.000 1.031 9 T CA -0.531 61.716 62.100 0.245 0.000 1.002 9 T CB 1.993 70.900 68.868 0.065 0.000 1.200 9 T HN 0.692 nan 8.240 nan 0.000 0.560 10 Y N -1.842 118.563 120.300 0.175 0.000 2.624 10 Y HA 0.818 5.368 4.550 0.000 0.000 0.334 10 Y C -1.235 174.692 175.900 0.044 0.000 1.155 10 Y CA -1.464 56.718 58.100 0.137 0.000 1.046 10 Y CB 1.438 40.069 38.460 0.285 0.000 1.316 10 Y HN 0.845 nan 8.280 nan 0.000 0.457 11 K N 1.885 122.390 120.400 0.174 0.000 2.345 11 K HA 0.713 5.033 4.320 0.001 0.000 0.255 11 K C -2.194 174.449 176.600 0.071 0.000 0.934 11 K CA -0.878 55.412 56.287 0.005 0.000 0.801 11 K CB 2.107 34.558 32.500 -0.081 0.000 1.137 11 K HN 0.824 nan 8.250 nan 0.000 0.424 12 V N 6.043 125.980 119.914 0.038 0.000 2.495 12 V HA 0.541 4.661 4.120 0.001 0.000 0.298 12 V C -1.768 174.235 176.094 -0.152 0.000 1.031 12 V CA -0.501 61.891 62.300 0.153 0.000 0.871 12 V CB 1.009 33.082 31.823 0.417 0.000 0.988 12 V HN 0.792 nan 8.190 nan 0.000 0.432 13 Y N 6.857 127.281 120.300 0.206 0.000 2.328 13 Y HA 0.610 5.161 4.550 0.001 0.000 0.333 13 Y C 0.189 176.161 175.900 0.119 0.000 0.958 13 Y CA -0.478 57.707 58.100 0.142 0.000 1.167 13 Y CB 1.904 40.424 38.460 0.100 0.000 1.151 13 Y HN 0.622 nan 8.280 nan 0.000 0.470 14 M N 4.398 124.152 119.600 0.256 0.000 2.321 14 M HA 0.660 5.140 4.480 0.001 0.000 0.315 14 M C -1.209 175.130 176.300 0.064 0.000 1.052 14 M CA -0.329 55.072 55.300 0.168 0.000 0.936 14 M CB 1.355 34.083 32.600 0.212 0.000 1.639 14 M HN 0.652 nan 8.290 nan 0.000 0.433 15 S N 2.979 118.627 115.700 -0.087 0.000 2.569 15 S HA 1.056 5.526 4.470 0.001 0.000 0.280 15 S C -0.588 173.669 174.600 -0.572 0.000 1.111 15 S CA -0.156 57.810 58.200 -0.389 0.000 0.887 15 S CB 2.180 65.279 63.200 -0.169 0.000 1.095 15 S HN 1.175 nan 8.310 nan 0.000 0.476 16 G N 0.198 108.314 108.800 -1.140 0.000 2.335 16 G HA2 0.537 4.498 3.960 0.001 0.000 0.291 16 G HA3 0.537 4.498 3.960 0.001 0.000 0.291 16 G C -1.650 172.900 174.900 -0.582 0.000 1.261 16 G CA -0.493 44.220 45.100 -0.645 0.000 0.871 16 G HN 0.929 nan 8.290 nan 0.000 0.491 17 T N 0.148 114.653 114.554 -0.081 0.000 2.879 17 T HA 0.584 4.934 4.350 0.001 0.000 0.290 17 T C -0.951 173.837 174.700 0.146 0.000 0.993 17 T CA -0.295 61.876 62.100 0.119 0.000 0.975 17 T CB 1.756 70.704 68.868 0.132 0.000 0.981 17 T HN 0.651 nan 8.240 nan 0.000 0.439 18 V N 4.421 124.415 119.914 0.134 0.000 2.378 18 V HA 0.387 4.507 4.120 0.001 0.000 0.288 18 V C 0.266 176.372 176.094 0.019 0.000 1.016 18 V CA -0.883 61.347 62.300 -0.117 0.000 0.840 18 V CB 1.087 32.352 31.823 -0.930 0.000 0.994 18 V HN 1.002 nan 8.190 nan 0.000 0.431 19 N N 4.171 122.931 118.700 0.100 0.000 2.727 19 N HA -0.206 4.534 4.740 0.001 0.000 0.249 19 N C 1.160 176.754 175.510 0.140 0.000 1.048 19 N CA 1.740 54.867 53.050 0.127 0.000 0.714 19 N CB -1.021 37.549 38.487 0.138 0.000 0.959 19 N HN 1.447 nan 8.380 nan 0.000 0.544 20 G N -1.546 107.335 108.800 0.136 0.000 2.184 20 G HA2 -0.378 3.582 3.960 0.001 0.000 0.264 20 G HA3 -0.378 3.582 3.960 0.001 0.000 0.264 20 G C -0.087 174.936 174.900 0.205 0.000 0.975 20 G CA 0.689 45.874 45.100 0.142 0.000 0.642 20 G HN 0.862 nan 8.290 nan 0.000 0.536 21 H N -0.398 118.783 119.070 0.184 0.000 2.652 21 H HA 0.569 5.125 4.556 0.001 0.000 0.298 21 H C -0.121 175.432 175.328 0.375 0.000 1.076 21 H CA -0.832 55.381 56.048 0.275 0.000 1.360 21 H CB 0.175 30.134 29.762 0.327 0.000 1.421 21 H HN 0.266 nan 8.280 nan 0.000 0.464 22 Y N 7.039 127.237 120.300 -0.170 0.000 2.319 22 Y HA 0.322 4.872 4.550 0.001 0.000 0.328 22 Y C -1.233 174.691 175.900 0.041 0.000 1.133 22 Y CA -0.539 57.511 58.100 -0.083 0.000 1.265 22 Y CB 0.174 38.556 38.460 -0.128 0.000 1.218 22 Y HN 0.593 nan 8.280 nan 0.000 0.508 23 F N 1.587 121.119 119.950 -0.695 0.000 2.662 23 F HA 0.741 5.268 4.527 0.001 0.000 0.312 23 F C -1.721 173.759 175.800 -0.533 0.000 1.113 23 F CA -1.285 56.496 58.000 -0.365 0.000 0.951 23 F CB 1.472 40.522 39.000 0.084 0.000 1.344 23 F HN 0.399 nan 8.300 nan 0.000 0.462 24 E N 0.985 121.139 120.200 -0.076 0.000 2.317 24 E HA 0.723 5.073 4.350 0.001 0.000 0.270 24 E C -1.702 175.061 176.600 0.272 0.000 0.885 24 E CA -1.230 55.173 56.400 0.006 0.000 0.760 24 E CB 3.264 32.978 29.700 0.024 0.000 1.227 24 E HN 0.525 nan 8.360 nan 0.000 0.434 25 V N 1.888 121.975 119.914 0.288 0.000 2.789 25 V HA 0.350 4.471 4.120 0.001 0.000 0.311 25 V C -0.767 175.475 176.094 0.247 0.000 1.073 25 V CA -0.710 61.777 62.300 0.312 0.000 0.921 25 V CB 2.195 34.250 31.823 0.386 0.000 1.009 25 V HN 0.633 nan 8.190 nan 0.000 0.426 26 E N 1.459 121.779 120.200 0.201 0.000 2.222 26 E HA 0.703 5.054 4.350 0.001 0.000 0.267 26 E C -0.388 176.260 176.600 0.080 0.000 0.884 26 E CA -0.530 55.932 56.400 0.103 0.000 0.764 26 E CB 2.546 32.300 29.700 0.088 0.000 1.169 26 E HN 0.873 nan 8.360 nan 0.000 0.413 27 G N 1.917 110.729 108.800 0.019 0.000 2.563 27 G HA2 0.420 4.380 3.960 0.001 0.000 0.302 27 G HA3 0.420 4.380 3.960 0.001 0.000 0.302 27 G C -1.183 173.674 174.900 -0.071 0.000 1.301 27 G CA -0.510 44.606 45.100 0.027 0.000 0.965 27 G HN 0.379 nan 8.290 nan 0.000 0.480 28 D N 0.187 120.518 120.400 -0.115 0.000 2.408 28 D HA 0.550 5.191 4.640 0.001 0.000 0.243 28 D C 0.138 176.221 176.300 -0.361 0.000 1.075 28 D CA -0.023 53.856 54.000 -0.201 0.000 0.832 28 D CB 2.073 42.800 40.800 -0.123 0.000 1.162 28 D HN 0.588 nan 8.370 nan 0.000 0.515 29 G N 1.055 109.424 108.800 -0.718 0.000 2.537 29 G HA2 0.763 4.724 3.960 0.001 0.000 0.308 29 G HA3 0.763 4.724 3.960 0.001 0.000 0.308 29 G C -0.904 173.625 174.900 -0.618 0.000 1.237 29 G CA -0.805 43.622 45.100 -1.122 0.000 0.968 29 G HN 0.406 nan 8.290 nan 0.000 0.481 30 K N -0.810 119.382 120.400 -0.346 0.000 2.551 30 K HA 0.851 5.172 4.320 0.001 0.000 0.269 30 K C -0.409 176.191 176.600 -0.001 0.000 0.949 30 K CA -0.829 55.432 56.287 -0.043 0.000 0.849 30 K CB 2.139 34.634 32.500 -0.008 0.000 1.411 30 K HN 1.364 nan 8.250 nan 0.000 0.432 31 G N 0.907 109.855 108.800 0.246 0.000 2.348 31 G HA2 0.296 4.256 3.960 0.001 0.000 0.296 31 G HA3 0.296 4.256 3.960 0.001 0.000 0.296 31 G C -1.842 173.364 174.900 0.510 0.000 1.258 31 G CA -1.053 44.223 45.100 0.293 0.000 0.868 31 G HN 0.362 nan 8.290 nan 0.000 0.488 32 K N 1.467 122.141 120.400 0.456 0.000 2.527 32 K HA 0.358 4.678 4.320 0.001 0.000 0.240 32 K C -2.006 174.780 176.600 0.310 0.000 0.989 32 K CA -1.705 54.785 56.287 0.337 0.000 0.985 32 K CB 2.907 35.544 32.500 0.230 0.000 1.221 32 K HN 0.045 nan 8.250 nan 0.000 0.458 33 P HA -0.176 nan 4.420 nan 0.000 0.216 33 P C 0.368 177.534 177.300 -0.224 0.000 1.150 33 P CA 1.316 64.270 63.100 -0.244 0.000 0.843 33 P CB 0.088 31.419 31.700 -0.614 0.000 0.787 34 Y N -0.605 119.736 120.300 0.069 0.000 2.546 34 Y HA 0.046 4.596 4.550 0.000 0.000 0.287 34 Y C 1.825 177.773 175.900 0.081 0.000 1.158 34 Y CA 0.594 58.738 58.100 0.073 0.000 1.307 34 Y CB -0.549 37.944 38.460 0.055 0.000 1.036 34 Y HN 0.084 nan 8.280 nan 0.000 0.532 35 E N -0.886 119.433 120.200 0.197 0.000 2.498 35 E HA 0.191 4.542 4.350 0.001 0.000 0.203 35 E C 1.432 178.101 176.600 0.115 0.000 1.013 35 E CA 0.380 56.868 56.400 0.146 0.000 0.927 35 E CB 0.493 30.276 29.700 0.139 0.000 1.012 35 E HN 0.413 nan 8.360 nan 0.000 0.482 36 G N 2.243 111.116 108.800 0.122 0.000 2.179 36 G HA2 -0.312 3.649 3.960 0.001 0.000 0.257 36 G HA3 -0.312 3.649 3.960 0.001 0.000 0.257 36 G C -0.217 174.752 174.900 0.115 0.000 1.010 36 G CA 0.423 45.585 45.100 0.103 0.000 0.736 36 G HN 0.291 nan 8.290 nan 0.000 0.513 37 E N -0.393 119.904 120.200 0.162 0.000 2.183 37 E HA 0.688 5.038 4.350 0.001 0.000 0.271 37 E C -0.068 176.607 176.600 0.125 0.000 0.919 37 E CA -0.523 55.950 56.400 0.121 0.000 0.781 37 E CB 1.666 31.429 29.700 0.106 0.000 1.140 37 E HN 0.293 nan 8.360 nan 0.000 0.402 38 Q N 1.379 121.197 119.800 0.030 0.000 2.320 38 Q HA 0.364 4.705 4.340 0.001 0.000 0.272 38 Q C -1.695 174.285 176.000 -0.033 0.000 1.023 38 Q CA -0.457 55.294 55.803 -0.086 0.000 0.855 38 Q CB 2.649 31.290 28.738 -0.161 0.000 1.367 38 Q HN 0.529 nan 8.270 nan 0.000 0.406 39 T N 0.972 115.497 114.554 -0.048 0.000 2.906 39 T HA 0.746 5.096 4.350 0.001 0.000 0.295 39 T C -1.937 172.719 174.700 -0.074 0.000 1.061 39 T CA -0.482 61.603 62.100 -0.025 0.000 1.000 39 T CB 1.762 70.618 68.868 -0.021 0.000 1.103 39 T HN 0.333 nan 8.240 nan 0.000 0.486 40 V N 4.032 123.929 119.914 -0.028 0.000 2.888 40 V HA 0.665 4.785 4.120 0.001 0.000 0.309 40 V C -1.566 174.518 176.094 -0.016 0.000 1.114 40 V CA -0.788 61.466 62.300 -0.077 0.000 0.940 40 V CB 2.200 34.044 31.823 0.035 0.000 1.021 40 V HN 0.951 nan 8.190 nan 0.000 0.426 41 K N 6.709 127.080 120.400 -0.048 0.000 2.235 41 K HA 0.664 4.984 4.320 0.001 0.000 0.266 41 K C -1.452 175.156 176.600 0.013 0.000 0.980 41 K CA -0.687 55.588 56.287 -0.020 0.000 0.849 41 K CB 1.626 34.101 32.500 -0.042 0.000 1.098 41 K HN 0.338 nan 8.250 nan 0.000 0.445 42 L N 1.889 123.138 121.223 0.044 0.000 2.333 42 L HA 0.532 4.873 4.340 0.001 0.000 0.269 42 L C 0.095 176.998 176.870 0.055 0.000 1.010 42 L CA -0.519 54.388 54.840 0.112 0.000 0.818 42 L CB 1.688 43.916 42.059 0.282 0.000 1.306 42 L HN 0.614 nan 8.230 nan 0.000 0.430 43 T N 1.071 115.687 114.554 0.103 0.000 2.848 43 T HA 0.447 4.797 4.350 0.001 0.000 0.285 43 T C -0.272 174.526 174.700 0.162 0.000 0.995 43 T CA -0.403 61.748 62.100 0.086 0.000 0.970 43 T CB 2.198 71.106 68.868 0.067 0.000 0.976 43 T HN 0.193 nan 8.240 nan 0.000 0.441 44 V N 4.429 124.438 119.914 0.159 0.000 2.397 44 V HA 0.139 4.259 4.120 0.001 0.000 0.262 44 V C 1.732 177.925 176.094 0.165 0.000 1.047 44 V CA 0.288 62.713 62.300 0.208 0.000 1.003 44 V CB 0.325 32.266 31.823 0.197 0.000 1.037 44 V HN 1.179 nan 8.190 nan 0.000 0.480 45 T N 1.510 116.171 114.554 0.179 0.000 3.057 45 T HA 0.175 4.525 4.350 0.001 0.000 0.254 45 T C 0.469 175.257 174.700 0.146 0.000 1.094 45 T CA 0.022 62.211 62.100 0.147 0.000 1.088 45 T CB 0.222 69.181 68.868 0.151 0.000 0.934 45 T HN 0.524 nan 8.240 nan 0.000 0.497 46 K N -0.409 120.092 120.400 0.169 0.000 2.557 46 K HA 0.479 4.799 4.320 0.001 0.000 0.257 46 K C 0.233 176.956 176.600 0.205 0.000 0.933 46 K CA -0.030 56.358 56.287 0.169 0.000 0.820 46 K CB 1.148 33.752 32.500 0.172 0.000 1.330 46 K HN 0.209 nan 8.250 nan 0.000 0.432 47 G N 1.565 110.496 108.800 0.219 0.000 2.132 47 G HA2 -0.166 3.794 3.960 0.001 0.000 0.234 47 G HA3 -0.166 3.794 3.960 0.001 0.000 0.234 47 G C 0.199 175.346 174.900 0.411 0.000 0.989 47 G CA -0.113 45.176 45.100 0.315 0.000 0.676 47 G HN 0.910 nan 8.290 nan 0.000 0.522 48 G N 0.016 108.954 108.800 0.230 0.000 2.437 48 G HA2 0.759 4.719 3.960 0.001 0.000 0.319 48 G HA3 0.759 4.719 3.960 0.001 0.000 0.319 48 G C -1.403 173.554 174.900 0.095 0.000 1.158 48 G CA -0.676 44.504 45.100 0.133 0.000 0.899 48 G HN 0.296 nan 8.290 nan 0.000 0.502 49 P HA 0.223 nan 4.420 nan 0.000 0.275 49 P C -0.085 177.145 177.300 -0.117 0.000 1.227 49 P CA -0.338 62.750 63.100 -0.020 0.000 0.781 49 P CB 1.071 32.757 31.700 -0.023 0.000 0.906 50 L N 4.832 125.913 121.223 -0.237 0.000 2.453 50 L HA 0.113 4.454 4.340 0.001 0.000 0.272 50 L C -1.074 175.457 176.870 -0.565 0.000 1.182 50 L CA -1.248 53.251 54.840 -0.568 0.000 0.858 50 L CB 0.005 41.426 42.059 -1.062 0.000 1.120 50 L HN 0.329 nan 8.230 nan 0.000 0.474 51 P HA 0.070 nan 4.420 nan 0.000 0.256 51 P C -0.680 176.519 177.300 -0.168 0.000 1.384 51 P CA 0.200 63.126 63.100 -0.290 0.000 0.879 51 P CB -0.179 31.383 31.700 -0.230 0.000 1.403 52 F N -2.124 117.659 119.950 -0.278 0.000 2.640 52 F HA 0.823 5.350 4.527 0.000 0.000 0.324 52 F C -0.502 175.093 175.800 -0.341 0.000 1.077 52 F CA -2.264 55.538 58.000 -0.329 0.000 0.965 52 F CB 0.398 39.164 39.000 -0.391 0.000 1.351 52 F HN -0.213 nan 8.300 nan 0.000 0.487 53 A N 2.563 125.295 122.820 -0.147 0.000 2.492 53 A HA 0.043 4.363 4.320 0.001 0.000 0.254 53 A C 0.821 178.284 177.584 -0.201 0.000 1.091 53 A CA -0.284 51.603 52.037 -0.250 0.000 0.768 53 A CB -0.413 18.440 19.000 -0.245 0.000 1.028 53 A HN 1.068 nan 8.150 nan 0.000 0.498 54 W N 2.941 123.918 121.300 -0.539 0.000 2.321 54 W HA -0.209 4.451 4.660 0.000 0.000 0.306 54 W C 0.502 176.957 176.519 -0.107 0.000 1.217 54 W CA 2.218 59.324 57.345 -0.399 0.000 1.257 54 W CB -0.144 28.952 29.460 -0.606 0.000 1.145 54 W HN 0.846 nan 8.180 nan 0.000 0.509 55 D N 1.129 121.490 120.400 -0.065 0.000 2.239 55 D HA -0.245 4.395 4.640 0.001 0.000 0.202 55 D C 1.941 178.403 176.300 0.270 0.000 0.993 55 D CA 2.222 56.265 54.000 0.072 0.000 0.874 55 D CB -0.634 40.062 40.800 -0.172 0.000 0.922 55 D HN 0.527 nan 8.370 nan 0.000 0.464 56 I N -2.338 118.309 120.570 0.127 0.000 2.676 56 I HA -0.105 4.065 4.170 0.001 0.000 0.259 56 I C 1.998 178.213 176.117 0.163 0.000 1.194 56 I CA 0.756 62.242 61.300 0.311 0.000 1.473 56 I CB -0.252 37.855 38.000 0.177 0.000 1.096 56 I HN -0.108 nan 8.210 nan 0.000 0.443 57 L N 1.237 122.383 121.223 -0.129 0.000 2.270 57 L HA -0.022 4.318 4.340 0.001 0.000 0.210 57 L C 2.937 179.693 176.870 -0.190 0.000 1.104 57 L CA 1.064 55.746 54.840 -0.264 0.000 0.804 57 L CB -0.577 41.032 42.059 -0.750 0.000 0.937 57 L HN 0.441 nan 8.230 nan 0.000 0.450 58 S N 0.669 116.283 115.700 -0.143 0.000 2.370 58 S HA -0.064 4.406 4.470 0.001 0.000 0.226 58 S C -0.612 174.049 174.600 0.101 0.000 1.033 58 S CA 0.830 59.077 58.200 0.077 0.000 1.011 58 S CB -1.793 61.602 63.200 0.326 0.000 0.852 58 S HN 0.250 nan 8.310 nan 0.000 0.457 59 P HA 0.092 nan 4.420 nan 0.000 0.242 59 P C 0.589 177.901 177.300 0.020 0.000 1.197 59 P CA 0.635 63.720 63.100 -0.025 0.000 0.765 59 P CB -0.125 31.535 31.700 -0.066 0.000 0.936 60 Q N -1.150 118.705 119.800 0.092 0.000 2.319 60 Q HA 0.226 4.566 4.340 0.001 0.000 0.209 60 Q C 0.949 177.067 176.000 0.197 0.000 0.884 60 Q CA 0.107 56.045 55.803 0.225 0.000 0.938 60 Q CB 0.275 29.148 28.738 0.226 0.000 1.098 60 Q HN 0.344 nan 8.270 nan 0.000 0.517 66 I N 1.488 121.888 120.570 -0.283 0.000 2.676 66 I HA 0.059 4.230 4.170 0.001 0.000 0.259 66 I C -1.074 174.853 176.117 -0.317 0.000 1.194 66 I CA 0.274 61.293 61.300 -0.469 0.000 1.473 66 I CB -2.164 35.184 38.000 -1.087 0.000 1.096 66 I HN 0.362 nan 8.210 nan 0.000 0.443 67 P HA -0.151 nan 4.420 nan 0.000 0.223 67 P C 0.932 178.078 177.300 -0.257 0.000 1.144 67 P CA 1.167 64.155 63.100 -0.187 0.000 0.783 67 P CB -0.253 31.104 31.700 -0.571 0.000 0.771 68 F N -0.534 119.318 119.950 -0.164 0.000 2.913 68 F HA 0.146 4.673 4.527 0.000 0.000 0.293 68 F C 0.585 176.340 175.800 -0.075 0.000 1.223 68 F CA 0.234 58.187 58.000 -0.078 0.000 1.393 68 F CB -0.911 38.076 39.000 -0.021 0.000 1.102 68 F HN -0.292 nan 8.300 nan 0.000 0.524 69 T N 0.337 114.923 114.554 0.052 0.000 2.779 69 T HA 0.157 4.507 4.350 0.001 0.000 0.280 69 T C -0.086 174.664 174.700 0.084 0.000 0.987 69 T CA -0.897 61.222 62.100 0.033 0.000 0.966 69 T CB 1.348 70.223 68.868 0.013 0.000 0.933 69 T HN 0.107 nan 8.240 nan 0.000 0.442 70 K N 3.477 123.890 120.400 0.022 0.000 2.402 70 K HA 0.136 4.456 4.320 0.001 0.000 0.285 70 K C -1.208 175.380 176.600 -0.020 0.000 1.054 70 K CA 0.012 56.325 56.287 0.044 0.000 1.001 70 K CB 0.174 32.690 32.500 0.027 0.000 0.946 70 K HN 0.541 nan 8.250 nan 0.000 0.473 71 Y N 5.353 125.658 120.300 0.009 0.000 2.360 71 Y HA 0.297 4.847 4.550 0.001 0.000 0.337 71 Y C -1.643 174.256 175.900 -0.001 0.000 1.039 71 Y CA -2.035 56.056 58.100 -0.016 0.000 1.109 71 Y CB 1.264 39.708 38.460 -0.027 0.000 1.201 71 Y HN 0.640 nan 8.280 nan 0.000 0.458 72 P HA 0.117 nan 4.420 nan 0.000 0.274 72 P C -0.129 177.225 177.300 0.090 0.000 1.246 72 P CA -0.185 62.952 63.100 0.063 0.000 0.795 72 P CB 1.153 32.859 31.700 0.011 0.000 1.006 73 E N 0.355 120.603 120.200 0.079 0.000 2.171 73 E HA -0.206 4.145 4.350 0.001 0.000 0.197 73 E C 1.192 177.828 176.600 0.061 0.000 0.997 73 E CA 1.551 57.993 56.400 0.071 0.000 0.810 73 E CB -0.096 29.639 29.700 0.057 0.000 0.738 73 E HN 0.610 nan 8.360 nan 0.000 0.467 74 D N 0.165 120.605 120.400 0.067 0.000 2.339 74 D HA -0.040 4.600 4.640 0.001 0.000 0.217 74 D C 0.493 176.826 176.300 0.056 0.000 1.050 74 D CA 0.127 54.174 54.000 0.077 0.000 0.856 74 D CB 0.191 41.067 40.800 0.127 0.000 0.922 74 D HN 0.140 nan 8.370 nan 0.000 0.518 75 I N 1.886 122.462 120.570 0.009 0.000 2.328 75 I HA 0.245 4.415 4.170 0.001 0.000 0.287 75 I C -2.355 173.734 176.117 -0.046 0.000 1.012 75 I CA -2.294 58.979 61.300 -0.045 0.000 1.195 75 I CB 1.588 39.501 38.000 -0.144 0.000 1.350 75 I HN -0.384 nan 8.210 nan 0.000 0.464 76 P HA -0.096 nan 4.420 nan 0.000 0.263 76 P C -0.603 176.473 177.300 -0.373 0.000 1.175 76 P CA 0.137 63.147 63.100 -0.149 0.000 0.761 76 P CB 0.432 32.073 31.700 -0.098 0.000 0.794 77 D N 2.579 122.717 120.400 -0.436 0.000 2.479 77 D HA 0.023 4.663 4.640 0.001 0.000 0.218 77 D C 0.819 176.839 176.300 -0.466 0.000 1.131 77 D CA -0.451 53.073 54.000 -0.793 0.000 0.916 77 D CB -0.155 40.341 40.800 -0.506 0.000 1.022 77 D HN 0.312 nan 8.370 nan 0.000 0.515 78 Y N 3.715 123.604 120.300 -0.685 0.000 2.102 78 Y HA -0.321 4.229 4.550 0.001 0.000 0.280 78 Y C 1.262 176.805 175.900 -0.596 0.000 1.178 78 Y CA 1.945 59.650 58.100 -0.659 0.000 1.146 78 Y CB -0.212 37.680 38.460 -0.948 0.000 0.968 78 Y HN 0.354 nan 8.280 nan 0.000 0.504 79 F N -0.076 119.783 119.950 -0.152 0.000 2.113 79 F HA -0.115 4.412 4.527 0.000 0.000 0.297 79 F C 2.331 178.164 175.800 0.055 0.000 1.103 79 F CA 1.569 59.478 58.000 -0.151 0.000 1.248 79 F CB -0.734 38.139 39.000 -0.210 0.000 0.999 79 F HN -0.152 nan 8.300 nan 0.000 0.475 80 K N 0.210 120.707 120.400 0.162 0.000 2.097 80 K HA -0.172 4.148 4.320 0.001 0.000 0.205 80 K C 2.024 178.739 176.600 0.192 0.000 1.050 80 K CA 1.338 57.754 56.287 0.214 0.000 0.938 80 K CB -0.364 32.163 32.500 0.045 0.000 0.718 80 K HN 0.387 nan 8.250 nan 0.000 0.442 81 Q N 0.336 120.136 119.800 -0.001 0.000 2.226 81 Q HA -0.125 4.216 4.340 0.001 0.000 0.204 81 Q C 2.082 178.037 176.000 -0.075 0.000 0.975 81 Q CA 1.641 57.414 55.803 -0.049 0.000 0.866 81 Q CB -0.076 28.571 28.738 -0.151 0.000 0.915 81 Q HN 0.332 nan 8.270 nan 0.000 0.440 82 S N -0.368 115.236 115.700 -0.161 0.000 2.474 82 S HA -0.060 4.410 4.470 0.001 0.000 0.235 82 S C 0.449 174.880 174.600 -0.282 0.000 0.997 82 S CA 0.080 58.111 58.200 -0.281 0.000 0.949 82 S CB -0.196 62.788 63.200 -0.359 0.000 0.766 82 S HN 0.103 nan 8.310 nan 0.000 0.517 83 F N 2.535 122.537 119.950 0.086 0.000 2.380 83 F HA 0.397 4.924 4.527 0.000 0.000 0.325 83 F C -0.962 174.867 175.800 0.049 0.000 1.136 83 F CA -2.242 55.820 58.000 0.103 0.000 1.171 83 F CB 0.563 39.671 39.000 0.180 0.000 1.230 83 F HN -0.087 nan 8.300 nan 0.000 0.554 84 P HA -0.079 nan 4.420 nan 0.000 0.229 84 P C 0.676 178.099 177.300 0.206 0.000 1.160 84 P CA 1.105 64.377 63.100 0.287 0.000 0.777 84 P CB 0.236 32.021 31.700 0.142 0.000 0.814 85 E N 0.376 120.599 120.200 0.039 0.000 2.058 85 E HA 0.107 4.457 4.350 0.001 0.000 0.194 85 E C 1.485 177.999 176.600 -0.142 0.000 0.997 85 E CA 1.600 57.977 56.400 -0.038 0.000 0.801 85 E CB -0.847 28.816 29.700 -0.063 0.000 0.746 85 E HN 0.360 nan 8.360 nan 0.000 0.450 86 G N -1.138 107.396 108.800 -0.443 0.000 2.447 86 G HA2 -0.007 3.953 3.960 0.001 0.000 0.220 86 G HA3 -0.007 3.953 3.960 0.001 0.000 0.220 86 G C -1.111 173.542 174.900 -0.412 0.000 1.261 86 G CA -0.488 44.130 45.100 -0.802 0.000 1.000 86 G HN 0.363 nan 8.290 nan 0.000 0.515 87 Y N -2.475 117.705 120.300 -0.200 0.000 2.705 87 Y HA 0.858 5.408 4.550 0.001 0.000 0.332 87 Y C 0.078 176.028 175.900 0.084 0.000 1.221 87 Y CA -0.429 57.656 58.100 -0.025 0.000 1.059 87 Y CB 0.980 39.483 38.460 0.071 0.000 1.298 87 Y HN 1.529 nan 8.280 nan 0.000 0.459 88 T N -0.879 113.894 114.554 0.366 0.000 2.916 88 T HA 0.769 5.119 4.350 0.001 0.000 0.292 88 T C -1.250 173.726 174.700 0.459 0.000 1.055 88 T CA -0.612 61.627 62.100 0.233 0.000 1.009 88 T CB 2.149 71.059 68.868 0.071 0.000 1.118 88 T HN 1.253 nan 8.240 nan 0.000 0.497 89 W N -0.239 121.200 121.300 0.232 0.000 3.062 89 W HA 0.760 5.420 4.660 0.001 0.000 0.336 89 W C -1.367 175.131 176.519 -0.036 0.000 1.224 89 W CA -0.962 56.424 57.345 0.068 0.000 1.159 89 W CB 1.151 30.633 29.460 0.036 0.000 1.454 89 W HN 0.558 nan 8.180 nan 0.000 0.569 90 E N 2.101 122.453 120.200 0.254 0.000 2.256 90 E HA 0.435 4.785 4.350 0.001 0.000 0.268 90 E C -1.235 175.449 176.600 0.140 0.000 0.877 90 E CA -0.984 55.494 56.400 0.131 0.000 0.757 90 E CB 3.569 33.279 29.700 0.016 0.000 1.183 90 E HN 0.504 nan 8.360 nan 0.000 0.418 91 R N 1.023 121.616 120.500 0.155 0.000 2.686 91 R HA 0.480 4.821 4.340 0.001 0.000 0.283 91 R C -1.114 175.131 176.300 -0.092 0.000 0.978 91 R CA -0.404 55.682 56.100 -0.023 0.000 0.897 91 R CB 1.690 31.965 30.300 -0.042 0.000 1.192 91 R HN 0.373 nan 8.270 nan 0.000 0.457 92 S N 4.231 119.831 115.700 -0.166 0.000 2.454 92 S HA 0.495 4.966 4.470 0.001 0.000 0.306 92 S C -0.519 173.905 174.600 -0.292 0.000 1.100 92 S CA -0.681 57.418 58.200 -0.168 0.000 1.087 92 S CB 1.251 64.382 63.200 -0.115 0.000 1.019 92 S HN 0.482 nan 8.310 nan 0.000 0.480 93 M N 3.864 123.285 119.600 -0.298 0.000 2.114 93 M HA 0.388 4.868 4.480 0.001 0.000 0.332 93 M C -0.696 175.421 176.300 -0.305 0.000 1.014 93 M CA -0.505 54.539 55.300 -0.427 0.000 0.956 93 M CB 0.916 33.192 32.600 -0.539 0.000 1.551 93 M HN 0.395 nan 8.290 nan 0.000 0.427 94 N N 4.103 122.632 118.700 -0.286 0.000 2.546 94 N HA 0.404 5.145 4.740 0.001 0.000 0.238 94 N C -1.203 174.188 175.510 -0.199 0.000 0.984 94 N CA -0.077 52.884 53.050 -0.148 0.000 0.935 94 N CB 0.905 39.354 38.487 -0.063 0.000 1.122 94 N HN 0.419 nan 8.380 nan 0.000 0.510 95 F N 0.798 120.734 119.950 -0.024 0.000 2.378 95 F HA 0.111 4.638 4.527 0.000 0.000 0.319 95 F C 2.184 177.948 175.800 -0.060 0.000 1.155 95 F CA -0.645 57.301 58.000 -0.089 0.000 1.157 95 F CB 0.999 39.947 39.000 -0.085 0.000 1.252 95 F HN 0.449 nan 8.300 nan 0.000 0.550 96 E N -0.165 120.090 120.200 0.092 0.000 2.204 96 E HA -0.192 4.158 4.350 0.001 0.000 0.194 96 E C 0.611 177.314 176.600 0.172 0.000 0.989 96 E CA 1.330 57.797 56.400 0.112 0.000 0.824 96 E CB -0.479 29.280 29.700 0.098 0.000 0.756 96 E HN 0.674 nan 8.360 nan 0.000 0.477 97 D N 0.105 120.670 120.400 0.275 0.000 2.344 97 D HA 0.095 4.735 4.640 0.001 0.000 0.242 97 D C 1.254 177.630 176.300 0.127 0.000 1.159 97 D CA 0.466 54.594 54.000 0.212 0.000 0.859 97 D CB 0.181 41.134 40.800 0.255 0.000 0.925 97 D HN 0.378 nan 8.370 nan 0.000 0.510 98 G N -0.624 108.239 108.800 0.106 0.000 2.234 98 G HA2 -0.272 3.688 3.960 0.001 0.000 0.260 98 G HA3 -0.272 3.688 3.960 0.001 0.000 0.260 98 G C 0.638 175.534 174.900 -0.008 0.000 0.987 98 G CA 0.214 45.342 45.100 0.046 0.000 0.625 98 G HN 0.902 nan 8.290 nan 0.000 0.532 99 A N -0.545 122.245 122.820 -0.049 0.000 2.520 99 A HA 0.592 4.912 4.320 0.001 0.000 0.235 99 A C 0.332 177.850 177.584 -0.109 0.000 1.065 99 A CA 1.036 52.874 52.037 -0.332 0.000 0.764 99 A CB 0.785 19.202 19.000 -0.972 0.000 1.002 99 A HN 1.333 nan 8.150 nan 0.000 0.502 100 V N 1.104 120.891 119.914 -0.212 0.000 2.686 100 V HA 0.393 4.514 4.120 0.001 0.000 0.306 100 V C -0.526 175.559 176.094 -0.014 0.000 1.065 100 V CA -0.616 61.666 62.300 -0.030 0.000 0.894 100 V CB 1.618 33.416 31.823 -0.041 0.000 1.004 100 V HN 1.048 nan 8.190 nan 0.000 0.424 101 C N 3.260 122.625 119.300 0.107 0.000 2.408 101 C HA 0.838 5.299 4.460 0.001 0.000 0.321 101 C C 0.443 175.452 174.990 0.031 0.000 1.245 101 C CA -0.423 58.673 59.018 0.129 0.000 1.523 101 C CB 1.559 29.468 27.740 0.280 0.000 2.178 101 C HN 1.014 nan 8.230 nan 0.000 0.488 102 T N 1.003 115.571 114.554 0.024 0.000 2.829 102 T HA 0.827 5.178 4.350 0.001 0.000 0.280 102 T C -0.862 173.845 174.700 0.011 0.000 0.999 102 T CA -0.503 61.595 62.100 -0.003 0.000 0.983 102 T CB 1.226 70.087 68.868 -0.011 0.000 0.968 102 T HN 0.441 nan 8.240 nan 0.000 0.446 103 V N 2.308 122.232 119.914 0.018 0.000 2.876 103 V HA 0.887 5.007 4.120 0.001 0.000 0.312 103 V C -0.174 175.897 176.094 -0.037 0.000 1.085 103 V CA -0.903 61.415 62.300 0.031 0.000 0.945 103 V CB 2.001 33.920 31.823 0.160 0.000 1.017 103 V HN 1.299 nan 8.190 nan 0.000 0.428 104 S N 2.421 118.001 115.700 -0.200 0.000 2.546 104 S HA 0.773 5.244 4.470 0.001 0.000 0.274 104 S C -1.111 173.134 174.600 -0.592 0.000 1.121 104 S CA -0.806 57.189 58.200 -0.342 0.000 0.887 104 S CB 2.080 65.175 63.200 -0.175 0.000 1.094 104 S HN 0.969 nan 8.310 nan 0.000 0.474 105 N N 0.545 118.750 118.700 -0.824 0.000 2.242 105 N HA 0.476 5.216 4.740 0.001 0.000 0.292 105 N C -2.394 172.855 175.510 -0.434 0.000 1.125 105 N CA -0.475 52.086 53.050 -0.815 0.000 0.783 105 N CB 2.206 39.706 38.487 -1.644 0.000 1.558 105 N HN 0.679 nan 8.380 nan 0.000 0.472 106 D N 1.388 121.649 120.400 -0.232 0.000 2.593 106 D HA 0.358 4.998 4.640 0.001 0.000 0.251 106 D C -1.313 174.946 176.300 -0.069 0.000 1.140 106 D CA -0.216 53.706 54.000 -0.131 0.000 0.855 106 D CB 1.688 42.442 40.800 -0.076 0.000 1.267 106 D HN 0.483 nan 8.370 nan 0.000 0.532 107 S N 1.467 117.057 115.700 -0.183 0.000 2.473 107 S HA 0.669 5.139 4.470 0.001 0.000 0.307 107 S C -0.112 174.465 174.600 -0.038 0.000 1.094 107 S CA -0.685 57.454 58.200 -0.100 0.000 1.070 107 S CB 1.604 64.581 63.200 -0.371 0.000 1.019 107 S HN 0.564 nan 8.310 nan 0.000 0.480 108 S N 2.410 118.199 115.700 0.148 0.000 2.851 108 S HA 0.836 5.306 4.470 0.001 0.000 0.313 108 S C -0.954 173.842 174.600 0.326 0.000 1.163 108 S CA -0.816 57.530 58.200 0.243 0.000 0.850 108 S CB 1.055 64.320 63.200 0.107 0.000 1.245 108 S HN 0.675 nan 8.310 nan 0.000 0.558 109 I N 0.609 121.315 120.570 0.227 0.000 2.656 109 I HA 0.522 4.692 4.170 0.001 0.000 0.292 109 I C -1.969 174.146 176.117 -0.003 0.000 1.144 109 I CA -0.488 60.840 61.300 0.047 0.000 1.038 109 I CB 2.221 40.201 38.000 -0.033 0.000 1.244 109 I HN 0.886 nan 8.210 nan 0.000 0.420 110 Q N 6.136 125.897 119.800 -0.064 0.000 2.464 110 Q HA 0.598 4.938 4.340 0.001 0.000 0.256 110 Q C 0.076 176.025 176.000 -0.086 0.000 1.020 110 Q CA 0.333 56.110 55.803 -0.044 0.000 0.716 110 Q CB 1.361 30.092 28.738 -0.011 0.000 1.230 110 Q HN 0.984 nan 8.270 nan 0.000 0.494 111 G N 3.873 112.622 108.800 -0.084 0.000 2.602 111 G HA2 -0.422 3.539 3.960 0.001 0.000 0.310 111 G HA3 -0.422 3.539 3.960 0.001 0.000 0.310 111 G C 0.270 175.068 174.900 -0.171 0.000 1.183 111 G CA 0.396 45.439 45.100 -0.095 0.000 0.979 111 G HN 0.698 nan 8.290 nan 0.000 0.545 112 N N 0.095 118.700 118.700 -0.157 0.000 2.376 112 N HA 0.428 5.169 4.740 0.001 0.000 0.249 112 N C -0.656 174.707 175.510 -0.246 0.000 1.140 112 N CA 0.160 53.079 53.050 -0.219 0.000 0.870 112 N CB 0.653 39.069 38.487 -0.119 0.000 1.124 112 N HN 0.598 nan 8.380 nan 0.000 0.505 113 C N 1.000 120.137 119.300 -0.271 0.000 2.381 113 C HA 0.460 4.920 4.460 0.001 0.000 0.328 113 C C -0.617 174.230 174.990 -0.239 0.000 1.190 113 C CA -1.087 57.830 59.018 -0.167 0.000 1.369 113 C CB -1.034 26.675 27.740 -0.052 0.000 2.029 113 C HN 0.183 nan 8.230 nan 0.000 0.448 114 F N 5.238 125.137 119.950 -0.084 0.000 2.459 114 F HA 0.511 5.038 4.527 0.001 0.000 0.346 114 F C 0.706 176.299 175.800 -0.346 0.000 1.128 114 F CA -0.013 57.815 58.000 -0.287 0.000 1.268 114 F CB 0.557 39.277 39.000 -0.465 0.000 1.161 114 F HN 0.348 nan 8.300 nan 0.000 0.583 115 I N 3.291 123.779 120.570 -0.137 0.000 2.418 115 I HA 0.272 4.442 4.170 0.001 0.000 0.287 115 I C -1.295 174.755 176.117 -0.112 0.000 1.008 115 I CA -0.784 60.465 61.300 -0.085 0.000 1.104 115 I CB 1.104 39.156 38.000 0.086 0.000 1.264 115 I HN 0.350 nan 8.210 nan 0.000 0.438 116 Y N 4.460 124.886 120.300 0.210 0.000 2.352 116 Y HA 0.449 4.999 4.550 0.001 0.000 0.339 116 Y C 0.177 176.172 175.900 0.158 0.000 0.992 116 Y CA -1.107 57.075 58.100 0.136 0.000 1.100 116 Y CB 1.127 39.657 38.460 0.117 0.000 1.192 116 Y HN 0.441 nan 8.280 nan 0.000 0.458 117 N N 2.539 121.381 118.700 0.235 0.000 2.483 117 N HA 0.472 5.213 4.740 0.001 0.000 0.267 117 N C -1.963 173.568 175.510 0.035 0.000 0.998 117 N CA -0.274 52.876 53.050 0.167 0.000 0.918 117 N CB 1.422 39.971 38.487 0.103 0.000 1.215 117 N HN 0.422 nan 8.380 nan 0.000 0.500 118 V N 3.326 123.270 119.914 0.050 0.000 2.495 118 V HA 0.496 4.616 4.120 0.001 0.000 0.298 118 V C -0.133 175.939 176.094 -0.036 0.000 1.031 118 V CA -0.726 61.543 62.300 -0.051 0.000 0.871 118 V CB 1.700 33.535 31.823 0.020 0.000 0.988 118 V HN 0.467 nan 8.190 nan 0.000 0.432 119 K N 4.086 124.433 120.400 -0.089 0.000 2.324 119 K HA 0.743 5.063 4.320 0.001 0.000 0.253 119 K C -1.172 175.404 176.600 -0.040 0.000 0.932 119 K CA -0.456 55.793 56.287 -0.063 0.000 0.799 119 K CB 2.784 35.244 32.500 -0.066 0.000 1.154 119 K HN 0.670 nan 8.250 nan 0.000 0.425 120 I N 1.057 121.618 120.570 -0.013 0.000 2.533 120 I HA 0.334 4.504 4.170 0.001 0.000 0.290 120 I C -1.354 174.789 176.117 0.043 0.000 1.056 120 I CA -0.237 61.092 61.300 0.047 0.000 1.057 120 I CB 1.810 39.898 38.000 0.146 0.000 1.240 120 I HN 0.516 nan 8.210 nan 0.000 0.423 121 S N 5.358 121.087 115.700 0.048 0.000 2.640 121 S HA 0.676 5.146 4.470 0.001 0.000 0.320 121 S C -0.204 174.441 174.600 0.074 0.000 1.097 121 S CA -0.632 57.600 58.200 0.052 0.000 1.092 121 S CB 1.507 64.725 63.200 0.029 0.000 0.988 121 S HN 0.828 nan 8.310 nan 0.000 0.470 122 G N 2.608 111.469 108.800 0.103 0.000 2.417 122 G HA2 0.634 4.594 3.960 0.001 0.000 0.320 122 G HA3 0.634 4.594 3.960 0.001 0.000 0.320 122 G C -0.650 174.318 174.900 0.113 0.000 1.204 122 G CA -0.739 44.465 45.100 0.172 0.000 0.923 122 G HN 0.660 nan 8.290 nan 0.000 0.466 123 E N 0.814 120.997 120.200 -0.029 0.000 2.312 123 E HA 0.387 4.737 4.350 0.001 0.000 0.267 123 E C -0.209 176.264 176.600 -0.212 0.000 0.894 123 E CA -1.199 55.168 56.400 -0.055 0.000 0.773 123 E CB 1.742 31.422 29.700 -0.033 0.000 1.241 123 E HN 0.563 nan 8.360 nan 0.000 0.432 124 N N -0.369 118.270 118.700 -0.101 0.000 2.776 124 N HA -0.177 4.563 4.740 0.001 0.000 0.250 124 N C -1.209 174.190 175.510 -0.184 0.000 1.112 124 N CA 0.128 53.109 53.050 -0.115 0.000 0.733 124 N CB -1.255 37.164 38.487 -0.115 0.000 1.097 124 N HN 0.342 nan 8.380 nan 0.000 0.558 125 F N 1.181 121.111 119.950 -0.033 0.000 2.504 125 F HA 0.232 4.759 4.527 0.000 0.000 0.369 125 F C -1.539 174.237 175.800 -0.040 0.000 1.082 125 F CA -1.791 56.173 58.000 -0.061 0.000 1.216 125 F CB 0.220 39.148 39.000 -0.120 0.000 1.108 125 F HN -0.143 nan 8.300 nan 0.000 0.554 126 P HA 0.001 nan 4.420 nan 0.000 0.263 126 P C -2.018 175.316 177.300 0.057 0.000 1.195 126 P CA -0.760 62.381 63.100 0.068 0.000 0.762 126 P CB 0.360 32.087 31.700 0.046 0.000 0.799 127 P HA -0.166 nan 4.420 nan 0.000 0.217 127 P C 0.634 177.933 177.300 -0.001 0.000 1.148 127 P CA 1.546 64.661 63.100 0.026 0.000 0.828 127 P CB 0.010 31.725 31.700 0.025 0.000 0.783 128 N N -1.316 117.379 118.700 -0.008 0.000 2.230 128 N HA 0.084 4.825 4.740 0.001 0.000 0.202 128 N C 1.079 176.558 175.510 -0.052 0.000 1.119 128 N CA 0.174 53.207 53.050 -0.027 0.000 0.851 128 N CB 0.321 38.796 38.487 -0.019 0.000 0.990 128 N HN 0.099 nan 8.380 nan 0.000 0.497 129 G N 1.947 110.714 108.800 -0.056 0.000 2.684 129 G HA2 0.116 4.076 3.960 0.001 0.000 0.255 129 G HA3 0.116 4.076 3.960 0.001 0.000 0.255 129 G C -1.287 173.495 174.900 -0.197 0.000 1.219 129 G CA -0.652 44.378 45.100 -0.116 0.000 0.901 129 G HN -0.023 nan 8.290 nan 0.000 0.548 130 P HA -0.032 nan 4.420 nan 0.000 0.225 130 P C 1.849 178.940 177.300 -0.349 0.000 1.156 130 P CA 0.297 63.187 63.100 -0.350 0.000 0.787 130 P CB 0.170 31.590 31.700 -0.467 0.000 0.802 131 V N 0.072 119.743 119.914 -0.405 0.000 2.283 131 V HA -0.184 3.937 4.120 0.001 0.000 0.243 131 V C 2.566 178.473 176.094 -0.313 0.000 1.039 131 V CA 1.712 63.758 62.300 -0.423 0.000 1.016 131 V CB -1.065 30.314 31.823 -0.739 0.000 0.650 131 V HN 0.020 nan 8.190 nan 0.000 0.449 132 M N -0.629 118.830 119.600 -0.235 0.000 2.319 132 M HA -0.050 4.430 4.480 0.001 0.000 0.265 132 M C 1.917 178.150 176.300 -0.113 0.000 1.068 132 M CA 1.281 56.505 55.300 -0.127 0.000 1.118 132 M CB -1.016 31.552 32.600 -0.054 0.000 1.395 132 M HN 0.323 nan 8.290 nan 0.000 0.435 133 Q N 0.510 120.231 119.800 -0.132 0.000 2.360 133 Q HA 0.097 4.437 4.340 0.001 0.000 0.202 133 Q C 0.042 175.965 176.000 -0.128 0.000 0.915 133 Q CA 0.095 55.831 55.803 -0.112 0.000 0.943 133 Q CB 0.210 28.887 28.738 -0.101 0.000 1.064 133 Q HN 0.454 nan 8.270 nan 0.000 0.511 134 K N 0.583 120.883 120.400 -0.167 0.000 3.125 134 K HA -0.144 4.177 4.320 0.001 0.000 0.268 134 K C 0.240 176.750 176.600 -0.150 0.000 1.078 134 K CA 0.288 56.468 56.287 -0.179 0.000 0.775 134 K CB -0.485 31.917 32.500 -0.163 0.000 1.253 134 K HN -0.038 nan 8.250 nan 0.000 0.486 135 K N -0.118 120.183 120.400 -0.164 0.000 2.387 135 K HA 0.028 4.348 4.320 0.001 0.000 0.198 135 K C 0.742 177.253 176.600 -0.149 0.000 1.022 135 K CA 0.614 56.818 56.287 -0.139 0.000 1.128 135 K CB 0.518 32.932 32.500 -0.142 0.000 0.853 135 K HN 0.548 nan 8.250 nan 0.000 0.523 136 T N -1.185 113.263 114.554 -0.177 0.000 2.913 136 T HA 0.326 4.677 4.350 0.001 0.000 0.287 136 T C 0.376 174.994 174.700 -0.137 0.000 1.008 136 T CA -0.557 61.438 62.100 -0.175 0.000 1.067 136 T CB 1.340 70.076 68.868 -0.220 0.000 0.996 136 T HN 0.087 nan 8.240 nan 0.000 0.513 137 Q N 0.828 120.556 119.800 -0.120 0.000 2.227 137 Q HA 0.481 4.822 4.340 0.001 0.000 0.332 137 Q C 0.340 176.320 176.000 -0.033 0.000 0.878 137 Q CA -0.652 55.118 55.803 -0.055 0.000 1.120 137 Q CB 0.915 29.631 28.738 -0.037 0.000 1.315 137 Q HN 1.334 nan 8.270 nan 0.000 0.414 138 G N 0.447 109.199 108.800 -0.080 0.000 2.663 138 G HA2 -0.180 3.781 3.960 0.001 0.000 0.686 138 G HA3 -0.180 3.781 3.960 0.001 0.000 0.686 138 G C -1.326 173.550 174.900 -0.041 0.000 1.246 138 G CA -1.159 43.936 45.100 -0.008 0.000 0.795 138 G HN 0.211 nan 8.290 nan 0.000 0.627 139 W N 0.783 122.150 121.300 0.112 0.000 2.381 139 W HA 0.597 5.257 4.660 0.000 0.000 0.329 139 W C 0.820 177.385 176.519 0.077 0.000 1.157 139 W CA -0.578 56.824 57.345 0.095 0.000 1.240 139 W CB 0.920 30.414 29.460 0.057 0.000 1.199 139 W HN 0.492 nan 8.180 nan 0.000 0.579 140 E N 2.189 122.594 120.200 0.341 0.000 2.374 140 E HA 0.194 4.545 4.350 0.001 0.000 0.260 140 E C -1.982 174.695 176.600 0.128 0.000 1.101 140 E CA -1.689 54.828 56.400 0.195 0.000 0.907 140 E CB -0.199 29.573 29.700 0.121 0.000 1.014 140 E HN -0.001 nan 8.360 nan 0.000 0.427 141 P HA -0.030 nan 4.420 nan 0.000 0.267 141 P C -0.583 176.698 177.300 -0.032 0.000 1.201 141 P CA 0.333 63.440 63.100 0.011 0.000 0.775 141 P CB 0.559 32.263 31.700 0.008 0.000 0.854 142 S N -0.239 115.410 115.700 -0.085 0.000 2.638 142 S HA 0.713 5.184 4.470 0.001 0.000 0.274 142 S C -1.154 173.370 174.600 -0.126 0.000 1.157 142 S CA -0.686 57.442 58.200 -0.121 0.000 0.826 142 S CB 1.359 64.431 63.200 -0.213 0.000 1.139 142 S HN 0.235 nan 8.310 nan 0.000 0.474 143 T N 1.360 115.843 114.554 -0.119 0.000 2.864 143 T HA 0.469 4.819 4.350 0.001 0.000 0.299 143 T C -0.935 173.690 174.700 -0.125 0.000 1.011 143 T CA -0.465 61.572 62.100 -0.105 0.000 0.975 143 T CB 1.196 70.027 68.868 -0.061 0.000 0.962 143 T HN 0.705 nan 8.240 nan 0.000 0.448 144 E N 3.012 123.120 120.200 -0.153 0.000 2.249 144 E HA 0.353 4.703 4.350 0.001 0.000 0.280 144 E C -0.494 176.030 176.600 -0.128 0.000 1.016 144 E CA -0.759 55.545 56.400 -0.159 0.000 0.830 144 E CB 0.836 30.429 29.700 -0.178 0.000 1.081 144 E HN 0.431 nan 8.360 nan 0.000 0.395 145 R N 3.688 124.131 120.500 -0.096 0.000 2.445 145 R HA 0.456 4.796 4.340 0.001 0.000 0.308 145 R C -0.953 175.309 176.300 -0.063 0.000 0.961 145 R CA -0.674 55.385 56.100 -0.068 0.000 0.862 145 R CB 0.971 31.274 30.300 0.005 0.000 1.144 145 R HN 0.365 nan 8.270 nan 0.000 0.447 146 L N 3.858 124.986 121.223 -0.158 0.000 2.354 146 L HA 0.654 4.994 4.340 0.001 0.000 0.269 146 L C -0.674 176.161 176.870 -0.059 0.000 1.005 146 L CA -0.740 53.972 54.840 -0.215 0.000 0.819 146 L CB 1.298 43.102 42.059 -0.424 0.000 1.311 146 L HN 0.531 nan 8.230 nan 0.000 0.423 147 F N -0.114 119.765 119.950 -0.119 0.000 2.643 147 F HA 0.960 5.487 4.527 0.000 0.000 0.314 147 F C -0.421 175.338 175.800 -0.068 0.000 1.096 147 F CA -1.464 56.497 58.000 -0.065 0.000 0.953 147 F CB 1.333 40.311 39.000 -0.037 0.000 1.345 147 F HN 0.495 nan 8.300 nan 0.000 0.468 148 A N 2.252 125.116 122.820 0.073 0.000 2.328 148 A HA 0.715 5.036 4.320 0.001 0.000 0.284 148 A C -0.414 177.217 177.584 0.078 0.000 1.160 148 A CA -0.637 51.384 52.037 -0.027 0.000 0.818 148 A CB 0.528 19.541 19.000 0.022 0.000 1.087 148 A HN 0.875 nan 8.150 nan 0.000 0.504 149 R N 2.654 123.134 120.500 -0.032 0.000 2.510 149 R HA 0.320 4.660 4.340 0.001 0.000 0.294 149 R C -1.279 175.025 176.300 0.008 0.000 1.056 149 R CA -0.417 55.711 56.100 0.047 0.000 0.918 149 R CB 0.736 31.081 30.300 0.075 0.000 1.187 149 R HN 0.820 nan 8.270 nan 0.000 0.437 150 D N 3.432 123.851 120.400 0.033 0.000 2.708 150 D HA -0.187 4.453 4.640 0.001 0.000 0.236 150 D C 0.756 177.075 176.300 0.032 0.000 1.146 150 D CA 1.987 56.005 54.000 0.029 0.000 0.662 150 D CB -1.000 39.816 40.800 0.026 0.000 1.059 150 D HN 1.092 nan 8.370 nan 0.000 0.428 151 G N -1.584 107.239 108.800 0.038 0.000 2.179 151 G HA2 -0.351 3.610 3.960 0.001 0.000 0.260 151 G HA3 -0.351 3.610 3.960 0.001 0.000 0.260 151 G C 0.384 175.354 174.900 0.117 0.000 0.977 151 G CA 0.801 45.949 45.100 0.080 0.000 0.641 151 G HN 0.469 nan 8.290 nan 0.000 0.533 152 M N -0.578 119.020 119.600 -0.002 0.000 2.705 152 M HA 0.757 5.237 4.480 0.001 0.000 0.311 152 M C -0.566 175.534 176.300 -0.333 0.000 1.214 152 M CA -1.123 54.117 55.300 -0.099 0.000 0.920 152 M CB 1.748 34.320 32.600 -0.047 0.000 1.687 152 M HN -0.035 nan 8.290 nan 0.000 0.481 153 L N 2.291 123.229 121.223 -0.476 0.000 2.307 153 L HA 0.529 4.870 4.340 0.001 0.000 0.284 153 L C -0.808 175.891 176.870 -0.286 0.000 1.023 153 L CA -0.326 54.244 54.840 -0.449 0.000 0.810 153 L CB 1.440 43.162 42.059 -0.562 0.000 1.231 153 L HN 0.447 nan 8.230 nan 0.000 0.423 154 I N 2.954 123.193 120.570 -0.552 0.000 2.362 154 I HA 0.533 4.703 4.170 0.001 0.000 0.289 154 I C 0.595 176.455 176.117 -0.427 0.000 0.994 154 I CA -0.404 60.554 61.300 -0.570 0.000 1.158 154 I CB 1.193 38.617 38.000 -0.959 0.000 1.315 154 I HN 0.601 nan 8.210 nan 0.000 0.451 155 G N 5.609 114.305 108.800 -0.172 0.000 2.420 155 G HA2 0.570 4.530 3.960 0.001 0.000 0.331 155 G HA3 0.570 4.530 3.960 0.001 0.000 0.331 155 G C -0.662 174.181 174.900 -0.096 0.000 1.168 155 G CA -0.492 44.567 45.100 -0.069 0.000 0.936 155 G HN 0.581 nan 8.290 nan 0.000 0.479 156 N N 0.683 119.322 118.700 -0.102 0.000 2.397 156 N HA 0.384 5.124 4.740 0.001 0.000 0.291 156 N C -2.152 173.168 175.510 -0.315 0.000 1.065 156 N CA -0.476 52.458 53.050 -0.193 0.000 0.884 156 N CB 2.942 41.370 38.487 -0.098 0.000 1.551 156 N HN 0.498 nan 8.380 nan 0.000 0.487 157 D N 1.426 121.517 120.400 -0.515 0.000 2.990 157 D HA 0.287 4.927 4.640 0.001 0.000 0.227 157 D C -1.422 174.423 176.300 -0.759 0.000 1.249 157 D CA -0.237 53.444 54.000 -0.532 0.000 0.891 157 D CB 1.052 41.592 40.800 -0.433 0.000 1.647 157 D HN 0.265 nan 8.370 nan 0.000 0.530 158 Y N 2.900 123.093 120.300 -0.179 0.000 2.417 158 Y HA 0.428 4.978 4.550 0.001 0.000 0.336 158 Y C 0.596 176.382 175.900 -0.190 0.000 0.961 158 Y CA -0.704 57.304 58.100 -0.154 0.000 1.215 158 Y CB 0.991 39.396 38.460 -0.092 0.000 1.120 158 Y HN 0.116 nan 8.280 nan 0.000 0.499 159 M N 2.389 121.909 119.600 -0.133 0.000 2.654 159 M HA 0.823 5.304 4.480 0.001 0.000 0.310 159 M C -0.494 175.904 176.300 0.163 0.000 1.211 159 M CA -0.886 54.345 55.300 -0.116 0.000 0.947 159 M CB 1.999 34.293 32.600 -0.511 0.000 1.647 159 M HN 0.633 nan 8.290 nan 0.000 0.481 160 A N 2.129 125.147 122.820 0.331 0.000 2.456 160 A HA 0.683 5.003 4.320 0.001 0.000 0.288 160 A C -1.398 176.371 177.584 0.309 0.000 1.042 160 A CA -0.632 51.569 52.037 0.273 0.000 0.738 160 A CB 1.126 20.170 19.000 0.074 0.000 1.266 160 A HN 0.798 nan 8.150 nan 0.000 0.407 161 L N 2.677 123.947 121.223 0.079 0.000 2.276 161 L HA 0.323 4.663 4.340 0.001 0.000 0.286 161 L C 0.402 177.294 176.870 0.037 0.000 1.061 161 L CA -0.483 54.253 54.840 -0.173 0.000 0.807 161 L CB 1.363 43.224 42.059 -0.330 0.000 1.177 161 L HN 0.714 nan 8.230 nan 0.000 0.429 162 K N 4.112 124.497 120.400 -0.026 0.000 2.436 162 K HA 0.318 4.639 4.320 0.001 0.000 0.275 162 K C -0.790 175.700 176.600 -0.183 0.000 0.999 162 K CA 0.004 56.171 56.287 -0.199 0.000 0.980 162 K CB 0.588 33.018 32.500 -0.116 0.000 0.919 162 K HN 0.419 nan 8.250 nan 0.000 0.484 163 L N 2.122 123.209 121.223 -0.227 0.000 2.325 163 L HA 0.275 4.616 4.340 0.001 0.000 0.278 163 L C 0.255 177.051 176.870 -0.124 0.000 1.023 163 L CA -0.885 53.868 54.840 -0.146 0.000 0.811 163 L CB 1.589 43.581 42.059 -0.112 0.000 1.249 163 L HN 0.623 nan 8.230 nan 0.000 0.431 164 E N 1.370 121.511 120.200 -0.097 0.000 2.558 164 E HA 0.151 4.501 4.350 0.001 0.000 0.255 164 E C 0.920 177.481 176.600 -0.064 0.000 0.968 164 E CA 1.290 57.648 56.400 -0.071 0.000 0.939 164 E CB 0.262 29.924 29.700 -0.064 0.000 0.921 164 E HN 0.790 nan 8.360 nan 0.000 0.477 165 G N 2.839 111.608 108.800 -0.051 0.000 2.132 165 G HA2 -0.145 3.815 3.960 0.001 0.000 0.234 165 G HA3 -0.145 3.815 3.960 0.001 0.000 0.234 165 G C 0.548 175.421 174.900 -0.045 0.000 0.989 165 G CA -0.046 45.029 45.100 -0.041 0.000 0.676 165 G HN 1.375 nan 8.290 nan 0.000 0.522 166 G N -1.601 107.158 108.800 -0.068 0.000 2.819 166 G HA2 0.493 4.454 3.960 0.001 0.000 0.682 166 G HA3 0.493 4.454 3.960 0.001 0.000 0.682 166 G C 1.274 176.118 174.900 -0.094 0.000 1.481 166 G CA 0.940 45.990 45.100 -0.082 0.000 0.904 166 G HN 2.730 nan 8.290 nan 0.000 0.563 167 G N -0.474 108.256 108.800 -0.117 0.000 2.712 167 G HA2 0.429 4.389 3.960 0.001 0.000 0.683 167 G HA3 0.429 4.389 3.960 0.001 0.000 0.683 167 G C -0.615 174.134 174.900 -0.252 0.000 1.320 167 G CA 0.621 45.688 45.100 -0.055 0.000 0.847 167 G HN 2.100 nan 8.290 nan 0.000 0.553 168 H N -1.612 117.500 119.070 0.070 0.000 2.865 168 H HA 0.661 5.218 4.556 0.000 0.000 0.372 168 H C -1.101 174.333 175.328 0.178 0.000 1.173 168 H CA -0.475 55.633 56.048 0.099 0.000 1.147 168 H CB 1.922 31.733 29.762 0.081 0.000 1.805 168 H HN 0.762 nan 8.280 nan 0.000 0.553 169 Y N 2.334 122.729 120.300 0.159 0.000 2.338 169 Y HA 0.429 4.979 4.550 0.000 0.000 0.328 169 Y C -1.618 174.414 175.900 0.220 0.000 0.965 169 Y CA -0.954 57.236 58.100 0.150 0.000 1.208 169 Y CB 0.373 38.884 38.460 0.086 0.000 1.132 169 Y HN 0.459 nan 8.280 nan 0.000 0.469 170 L N 5.856 127.070 121.223 -0.015 0.000 2.360 170 L HA 0.641 4.981 4.340 0.001 0.000 0.271 170 L C -0.512 176.307 176.870 -0.084 0.000 1.057 170 L CA -0.901 53.944 54.840 0.007 0.000 0.803 170 L CB 1.538 43.627 42.059 0.049 0.000 1.207 170 L HN 0.736 nan 8.230 nan 0.000 0.445 171 C N 1.957 121.246 119.300 -0.018 0.000 2.891 171 C HA 0.296 4.756 4.460 0.001 0.000 0.342 171 C C -0.475 174.502 174.990 -0.023 0.000 1.126 171 C CA -0.605 58.334 59.018 -0.133 0.000 1.322 171 C CB 1.680 29.314 27.740 -0.176 0.000 1.763 171 C HN 0.945 nan 8.230 nan 0.000 0.491 172 E N 3.937 124.121 120.200 -0.026 0.000 2.146 172 E HA 0.526 4.876 4.350 0.001 0.000 0.282 172 E C -1.356 175.256 176.600 0.020 0.000 0.989 172 E CA -0.321 56.068 56.400 -0.019 0.000 0.799 172 E CB 0.573 30.309 29.700 0.060 0.000 1.088 172 E HN 0.490 nan 8.360 nan 0.000 0.397 173 F N 3.797 123.517 119.950 -0.384 0.000 2.408 173 F HA 0.392 4.919 4.527 0.001 0.000 0.344 173 F C 0.276 175.884 175.800 -0.319 0.000 1.112 173 F CA -0.837 56.958 58.000 -0.342 0.000 1.096 173 F CB 1.395 40.178 39.000 -0.362 0.000 1.129 173 F HN 0.301 nan 8.300 nan 0.000 0.486 174 K N 2.060 122.390 120.400 -0.117 0.000 2.463 174 K HA 0.591 4.911 4.320 0.001 0.000 0.255 174 K C -1.300 175.188 176.600 -0.187 0.000 0.942 174 K CA -0.381 55.825 56.287 -0.136 0.000 0.814 174 K CB 1.459 33.897 32.500 -0.104 0.000 1.122 174 K HN 0.503 nan 8.250 nan 0.000 0.425 175 S N 1.793 117.353 115.700 -0.234 0.000 2.526 175 S HA 0.650 5.120 4.470 0.001 0.000 0.293 175 S C -1.177 173.139 174.600 -0.474 0.000 1.092 175 S CA -0.703 57.249 58.200 -0.414 0.000 0.980 175 S CB 1.782 64.640 63.200 -0.571 0.000 1.048 175 S HN 0.553 nan 8.310 nan 0.000 0.483 176 T N 3.018 117.261 114.554 -0.517 0.000 2.890 176 T HA 0.454 4.805 4.350 0.001 0.000 0.295 176 T C -1.492 172.977 174.700 -0.386 0.000 0.993 176 T CA -0.338 61.536 62.100 -0.377 0.000 0.979 176 T CB 0.228 68.993 68.868 -0.172 0.000 0.967 176 T HN 0.425 nan 8.240 nan 0.000 0.441 177 Y N 2.071 122.388 120.300 0.028 0.000 2.330 177 Y HA 0.571 5.122 4.550 0.001 0.000 0.336 177 Y C 0.616 176.618 175.900 0.170 0.000 1.036 177 Y CA -0.918 57.285 58.100 0.172 0.000 1.125 177 Y CB 1.226 39.781 38.460 0.159 0.000 1.194 177 Y HN 0.322 nan 8.280 nan 0.000 0.469 178 K N 2.699 123.361 120.400 0.436 0.000 2.640 178 K HA 0.708 5.028 4.320 0.001 0.000 0.245 178 K C -1.029 175.759 176.600 0.314 0.000 0.962 178 K CA -0.544 55.941 56.287 0.329 0.000 0.896 178 K CB 0.870 33.485 32.500 0.191 0.000 1.147 178 K HN 0.850 nan 8.250 nan 0.000 0.445 179 A N 3.357 126.299 122.820 0.202 0.000 2.425 179 A HA 0.151 4.472 4.320 0.001 0.000 0.249 179 A C 0.442 178.014 177.584 -0.022 0.000 1.084 179 A CA -0.044 51.963 52.037 -0.051 0.000 0.781 179 A CB 0.338 19.034 19.000 -0.507 0.000 1.019 179 A HN 0.863 nan 8.150 nan 0.000 0.490 180 K N 0.364 120.734 120.400 -0.050 0.000 2.555 180 K HA -0.019 4.301 4.320 0.001 0.000 0.193 180 K C 0.358 176.924 176.600 -0.056 0.000 1.032 180 K CA 1.058 57.318 56.287 -0.046 0.000 1.004 180 K CB -0.216 32.249 32.500 -0.059 0.000 0.804 180 K HN 0.744 nan 8.250 nan 0.000 0.496 181 K N -0.374 119.976 120.400 -0.084 0.000 2.556 181 K HA 0.380 4.700 4.320 0.001 0.000 0.274 181 K C -3.267 173.281 176.600 -0.088 0.000 0.966 181 K CA -2.021 54.223 56.287 -0.071 0.000 0.865 181 K CB 1.263 33.721 32.500 -0.070 0.000 1.444 181 K HN -0.354 nan 8.250 nan 0.000 0.433 182 P HA 0.083 nan 4.420 nan 0.000 0.268 182 P C -0.827 176.421 177.300 -0.087 0.000 1.205 182 P CA -0.543 62.524 63.100 -0.055 0.000 0.771 182 P CB 0.878 32.562 31.700 -0.026 0.000 0.858 183 V N 0.041 119.895 119.914 -0.099 0.000 3.181 183 V HA 0.562 4.682 4.120 0.001 0.000 0.308 183 V C -0.316 175.744 176.094 -0.057 0.000 1.214 183 V CA -1.526 60.701 62.300 -0.122 0.000 1.053 183 V CB 2.088 33.747 31.823 -0.273 0.000 1.069 183 V HN 0.240 nan 8.190 nan 0.000 0.441 184 R N 2.341 122.810 120.500 -0.053 0.000 2.404 184 R HA 0.364 4.704 4.340 0.001 0.000 0.315 184 R C -0.255 176.044 176.300 -0.001 0.000 1.032 184 R CA -0.182 55.904 56.100 -0.023 0.000 0.992 184 R CB 0.319 30.602 30.300 -0.029 0.000 0.959 184 R HN 0.604 nan 8.270 nan 0.000 0.428 185 M N 5.776 125.394 119.600 0.029 0.000 2.162 185 M HA 0.233 4.713 4.480 0.001 0.000 0.356 185 M C -1.798 174.517 176.300 0.024 0.000 1.303 185 M CA -2.865 52.466 55.300 0.051 0.000 1.116 185 M CB 0.512 33.143 32.600 0.052 0.000 1.632 185 M HN 0.404 nan 8.290 nan 0.000 0.469 186 P HA 0.338 nan 4.420 nan 0.000 0.276 186 P C 0.141 177.496 177.300 0.091 0.000 1.261 186 P CA -0.333 62.773 63.100 0.010 0.000 0.800 186 P CB 0.613 32.269 31.700 -0.074 0.000 1.066 187 G N 0.588 109.462 108.800 0.124 0.000 2.563 187 G HA2 0.240 4.200 3.960 0.001 0.000 0.283 187 G HA3 0.240 4.200 3.960 0.001 0.000 0.283 187 G C -0.261 174.809 174.900 0.283 0.000 1.309 187 G CA -0.914 44.289 45.100 0.172 0.000 1.022 187 G HN 0.443 nan 8.290 nan 0.000 0.501 188 R N 0.688 121.326 120.500 0.230 0.000 2.566 188 R HA 0.187 4.527 4.340 0.001 0.000 0.273 188 R C 0.319 176.782 176.300 0.271 0.000 0.981 188 R CA 0.571 56.798 56.100 0.212 0.000 1.091 188 R CB -0.083 30.304 30.300 0.145 0.000 0.924 188 R HN 0.887 nan 8.270 nan 0.000 0.411 189 H N -0.075 119.039 119.070 0.074 0.000 2.917 189 H HA 0.401 4.957 4.556 0.000 0.000 0.269 189 H C -1.232 174.099 175.328 0.004 0.000 1.488 189 H CA -1.123 54.941 56.048 0.027 0.000 1.173 189 H CB 1.350 31.099 29.762 -0.022 0.000 1.868 189 H HN 0.771 nan 8.280 nan 0.000 0.600 190 E N 0.794 120.978 120.200 -0.027 0.000 2.430 190 E HA 0.636 4.986 4.350 0.001 0.000 0.279 190 E C -1.533 175.015 176.600 -0.086 0.000 1.003 190 E CA -1.009 55.326 56.400 -0.108 0.000 0.801 190 E CB 2.832 32.501 29.700 -0.052 0.000 1.313 190 E HN 0.463 nan 8.360 nan 0.000 0.459 191 I N 1.384 121.877 120.570 -0.128 0.000 2.447 191 I HA 0.272 4.442 4.170 0.001 0.000 0.287 191 I C -1.189 174.846 176.117 -0.137 0.000 1.023 191 I CA -0.838 60.371 61.300 -0.151 0.000 1.083 191 I CB 1.909 39.799 38.000 -0.183 0.000 1.245 191 I HN 0.529 nan 8.210 nan 0.000 0.434 192 D N 6.500 126.829 120.400 -0.119 0.000 2.198 192 D HA 0.496 5.136 4.640 0.001 0.000 0.245 192 D C -0.664 175.577 176.300 -0.098 0.000 1.079 192 D CA -0.132 53.811 54.000 -0.095 0.000 0.854 192 D CB 1.045 41.804 40.800 -0.068 0.000 1.148 192 D HN 0.364 nan 8.370 nan 0.000 0.456 193 R N 2.530 122.972 120.500 -0.098 0.000 2.698 193 R HA 0.438 4.778 4.340 0.001 0.000 0.275 193 R C -0.800 175.461 176.300 -0.064 0.000 1.001 193 R CA -1.022 55.023 56.100 -0.093 0.000 0.896 193 R CB 2.352 32.570 30.300 -0.137 0.000 1.218 193 R HN 0.284 nan 8.270 nan 0.000 0.462 194 K N 3.314 123.692 120.400 -0.035 0.000 2.426 194 K HA 0.409 4.729 4.320 0.001 0.000 0.254 194 K C -1.501 175.108 176.600 0.016 0.000 0.936 194 K CA -0.548 55.740 56.287 0.001 0.000 0.801 194 K CB 1.560 34.071 32.500 0.018 0.000 1.139 194 K HN 0.528 nan 8.250 nan 0.000 0.424 195 L N 4.421 125.671 121.223 0.046 0.000 2.325 195 L HA 0.500 4.840 4.340 0.001 0.000 0.281 195 L C -1.407 175.554 176.870 0.152 0.000 1.004 195 L CA -0.442 54.449 54.840 0.084 0.000 0.823 195 L CB 1.311 43.409 42.059 0.066 0.000 1.236 195 L HN 0.770 nan 8.230 nan 0.000 0.415 196 D N 3.817 124.302 120.400 0.141 0.000 2.738 196 D HA 0.270 4.910 4.640 0.001 0.000 0.237 196 D C -0.800 175.598 176.300 0.163 0.000 1.123 196 D CA -0.294 53.798 54.000 0.153 0.000 0.856 196 D CB 3.200 44.066 40.800 0.110 0.000 1.552 196 D HN 0.156 nan 8.370 nan 0.000 0.480 197 V N 2.110 122.133 119.914 0.182 0.000 2.427 197 V HA 0.070 4.190 4.120 0.001 0.000 0.268 197 V C 1.680 177.846 176.094 0.120 0.000 1.046 197 V CA 0.203 62.599 62.300 0.160 0.000 0.970 197 V CB 0.838 32.757 31.823 0.159 0.000 1.001 197 V HN 0.720 nan 8.190 nan 0.000 0.476 198 T N 0.313 114.918 114.554 0.085 0.000 3.065 198 T HA 0.182 4.532 4.350 0.001 0.000 0.252 198 T C 0.608 175.325 174.700 0.028 0.000 1.099 198 T CA 0.455 62.587 62.100 0.054 0.000 1.063 198 T CB 0.296 69.185 68.868 0.035 0.000 0.948 198 T HN 0.636 nan 8.240 nan 0.000 0.506 199 S N 1.021 116.742 115.700 0.033 0.000 2.606 199 S HA 0.461 4.932 4.470 0.001 0.000 0.290 199 S C -2.023 172.544 174.600 -0.056 0.000 1.103 199 S CA -0.877 57.292 58.200 -0.051 0.000 0.870 199 S CB 0.894 64.053 63.200 -0.070 0.000 1.077 199 S HN 0.810 nan 8.310 nan 0.000 0.448 200 H N 1.224 120.114 119.070 -0.299 0.000 3.043 200 H HA 0.408 4.964 4.556 0.000 0.000 0.317 200 H C -1.256 173.819 175.328 -0.421 0.000 1.321 200 H CA -0.852 54.916 56.048 -0.466 0.000 1.243 200 H CB 0.010 29.276 29.762 -0.827 0.000 1.924 200 H HN 0.668 nan 8.280 nan 0.000 0.527 201 N N 0.864 119.349 118.700 -0.358 0.000 2.424 201 N HA 0.141 4.881 4.740 0.001 0.000 0.257 201 N C 0.833 176.153 175.510 -0.317 0.000 1.250 201 N CA -0.623 52.239 53.050 -0.314 0.000 0.946 201 N CB 1.217 39.590 38.487 -0.190 0.000 1.175 201 N HN 0.645 nan 8.380 nan 0.000 0.477 202 R N -0.759 119.610 120.500 -0.218 0.000 2.152 202 R HA -0.128 4.213 4.340 0.001 0.000 0.232 202 R C 0.030 176.331 176.300 0.001 0.000 1.117 202 R CA 1.725 57.759 56.100 -0.110 0.000 0.981 202 R CB -0.352 29.905 30.300 -0.072 0.000 0.870 202 R HN 0.791 nan 8.270 nan 0.000 0.451 203 D N -2.033 118.358 120.400 -0.016 0.000 2.340 203 D HA -0.095 4.546 4.640 0.001 0.000 0.220 203 D C -0.344 176.036 176.300 0.133 0.000 1.039 203 D CA -0.182 53.854 54.000 0.060 0.000 0.866 203 D CB -0.307 40.500 40.800 0.012 0.000 0.913 203 D HN 0.141 nan 8.370 nan 0.000 0.523 204 Y N -0.236 120.006 120.300 -0.097 0.000 3.825 204 Y HA -0.299 4.251 4.550 0.000 0.000 0.221 204 Y C 1.545 177.305 175.900 -0.234 0.000 1.195 204 Y CA 0.903 58.863 58.100 -0.234 0.000 1.699 204 Y CB -2.626 35.684 38.460 -0.251 0.000 1.531 204 Y HN 0.354 nan 8.280 nan 0.000 0.640 205 T N -5.879 108.643 114.554 -0.052 0.000 3.065 205 T HA 0.306 4.656 4.350 0.001 0.000 0.252 205 T C 0.585 175.242 174.700 -0.071 0.000 1.099 205 T CA 0.730 62.814 62.100 -0.026 0.000 1.063 205 T CB 0.404 69.272 68.868 0.001 0.000 0.948 205 T HN 0.179 nan 8.240 nan 0.000 0.506 206 S N 0.698 116.309 115.700 -0.150 0.000 2.672 206 S HA 0.680 5.151 4.470 0.001 0.000 0.291 206 S C -1.061 173.384 174.600 -0.258 0.000 1.145 206 S CA -0.674 57.431 58.200 -0.159 0.000 1.013 206 S CB 2.021 65.150 63.200 -0.119 0.000 1.017 206 S HN 0.255 nan 8.310 nan 0.000 0.487 207 V N 3.286 123.022 119.914 -0.297 0.000 2.760 207 V HA 0.509 4.629 4.120 0.001 0.000 0.309 207 V C -0.692 175.305 176.094 -0.162 0.000 1.077 207 V CA -0.860 61.218 62.300 -0.370 0.000 0.910 207 V CB 2.188 33.463 31.823 -0.914 0.000 1.008 207 V HN 0.823 nan 8.190 nan 0.000 0.424 208 E N 3.274 123.419 120.200 -0.092 0.000 2.199 208 E HA 0.658 5.009 4.350 0.001 0.000 0.269 208 E C -1.270 175.354 176.600 0.041 0.000 0.899 208 E CA -0.761 55.630 56.400 -0.015 0.000 0.772 208 E CB 2.430 32.115 29.700 -0.024 0.000 1.155 208 E HN 0.686 nan 8.360 nan 0.000 0.408 209 Q N 0.934 120.788 119.800 0.090 0.000 2.413 209 Q HA 0.609 4.950 4.340 0.001 0.000 0.276 209 Q C -0.771 175.284 176.000 0.092 0.000 1.099 209 Q CA -1.034 54.846 55.803 0.129 0.000 0.814 209 Q CB 2.091 30.959 28.738 0.217 0.000 1.379 209 Q HN 0.723 nan 8.270 nan 0.000 0.436 210 C N -1.105 118.247 119.300 0.085 0.000 2.614 210 C HA 0.871 5.332 4.460 0.001 0.000 0.320 210 C C -0.555 174.471 174.990 0.060 0.000 1.200 210 C CA -0.508 58.545 59.018 0.060 0.000 1.700 210 C CB 1.529 29.296 27.740 0.046 0.000 2.275 210 C HN 1.075 nan 8.230 nan 0.000 0.492 211 E N 1.413 121.635 120.200 0.036 0.000 2.308 211 E HA 0.692 5.042 4.350 0.001 0.000 0.275 211 E C -1.514 175.094 176.600 0.013 0.000 0.890 211 E CA -0.607 55.805 56.400 0.020 0.000 0.754 211 E CB 1.554 31.253 29.700 -0.001 0.000 1.207 211 E HN 0.723 nan 8.360 nan 0.000 0.426 212 I N 2.498 123.071 120.570 0.005 0.000 2.433 212 I HA 0.635 4.805 4.170 0.001 0.000 0.292 212 I C -0.581 175.521 176.117 -0.026 0.000 1.001 212 I CA -0.732 60.570 61.300 0.004 0.000 1.119 212 I CB 1.132 39.137 38.000 0.009 0.000 1.289 212 I HN 0.609 nan 8.210 nan 0.000 0.438 213 A N 7.560 130.361 122.820 -0.031 0.000 2.402 213 A HA 0.838 5.159 4.320 0.001 0.000 0.291 213 A C -1.026 176.508 177.584 -0.083 0.000 1.051 213 A CA -0.352 51.640 52.037 -0.075 0.000 0.716 213 A CB 1.162 20.102 19.000 -0.099 0.000 1.223 213 A HN 0.601 nan 8.150 nan 0.000 0.425 214 I N 2.262 122.765 120.570 -0.112 0.000 2.468 214 I HA 0.521 4.691 4.170 0.001 0.000 0.285 214 I C 0.510 176.507 176.117 -0.200 0.000 1.039 214 I CA -0.263 60.960 61.300 -0.128 0.000 1.074 214 I CB 1.999 39.956 38.000 -0.071 0.000 1.228 214 I HN 0.778 nan 8.210 nan 0.000 0.436 215 A N 6.815 129.424 122.820 -0.351 0.000 2.340 215 A HA 0.912 5.232 4.320 0.001 0.000 0.268 215 A C -0.144 177.272 177.584 -0.281 0.000 1.100 215 A CA -0.163 51.600 52.037 -0.456 0.000 0.803 215 A CB 0.506 18.790 19.000 -1.193 0.000 1.043 215 A HN 0.853 nan 8.150 nan 0.000 0.488 216 R N 0.776 121.167 120.500 -0.181 0.000 2.712 216 R HA 0.426 4.767 4.340 0.001 0.000 0.272 216 R C -1.070 175.180 176.300 -0.083 0.000 1.032 216 R CA -0.965 55.060 56.100 -0.126 0.000 0.874 216 R CB 0.452 30.725 30.300 -0.045 0.000 1.256 216 R HN 0.672 nan 8.270 nan 0.000 0.468 217 H N 0.487 119.579 119.070 0.037 0.000 2.852 217 H HA 0.183 4.739 4.556 0.001 0.000 0.362 217 H C -0.035 175.323 175.328 0.050 0.000 1.122 217 H CA 0.552 56.637 56.048 0.061 0.000 1.419 217 H CB 1.039 30.826 29.762 0.041 0.000 1.401 217 H HN 0.494 nan 8.280 nan 0.000 0.609 218 S N 1.501 117.319 115.700 0.197 0.000 2.713 218 S HA 0.325 4.796 4.470 0.001 0.000 0.283 218 S C 0.876 175.530 174.600 0.089 0.000 1.161 218 S CA -0.901 57.365 58.200 0.109 0.000 0.999 218 S CB 1.039 64.292 63.200 0.090 0.000 1.039 218 S HN 0.315 nan 8.310 nan 0.000 0.548 219 L N 0.000 121.254 121.223 0.051 0.000 2.949 219 L HA 0.000 4.340 4.340 0.001 0.000 0.249 219 L CA 0.000 54.859 54.840 0.031 0.000 0.813 219 L CB 0.000 42.069 42.059 0.016 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502