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 2bdh_1_C DATA FIRST_RESID 16 DATA SEQUENCE IINGEDcSPH SQPWQAALVM ENEXLFcSGV LVHPQWVLSA AHcFQNSYTI DATA SEQUENCE GLXGLHSLAD QEPGSQMVEA SLSVRHPEYN RPLLANDLML IKLDESVSES DATA SEQUENCE DTIRSISIAS XQcPTXAGNS cLVSGWGLLA NGXXRMPTVL QcVNVSVVSE DATA SEQUENCE EVcSKLYDPL YHPSMFcAGG DQKDSCNGDS GGPLIcNGXX XXYLQGLVSF DATA SEQUENCE GKAPGQVGVP GVYTNLcKFT EWIEKTVQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.137 176.117 0.033 0.000 1.063 16 I CA 0.000 61.319 61.300 0.032 0.000 1.566 16 I CB 0.000 38.003 38.000 0.005 0.000 1.214 17 I N 5.017 125.610 120.570 0.039 0.000 2.353 17 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 17 I C 1.009 177.145 176.117 0.031 0.000 0.992 17 I CA -0.154 61.168 61.300 0.036 0.000 1.268 17 I CB 0.730 38.754 38.000 0.040 0.000 1.387 17 I HN 0.686 nan 8.210 nan 0.000 0.478 18 N N 3.115 121.831 118.700 0.026 0.000 2.727 18 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 18 N C 0.379 175.900 175.510 0.019 0.000 1.048 18 N CA 0.524 53.588 53.050 0.022 0.000 0.714 18 N CB -0.541 37.961 38.487 0.024 0.000 0.959 18 N HN 0.922 nan 8.380 nan 0.000 0.544 19 G N -0.311 108.498 108.800 0.016 0.000 3.107 19 G HA2 0.696 4.656 3.960 -0.000 0.000 0.232 19 G HA3 0.696 4.656 3.960 -0.000 0.000 0.232 19 G C -0.884 174.019 174.900 0.005 0.000 1.339 19 G CA -0.441 44.665 45.100 0.010 0.000 1.033 19 G HN 0.165 nan 8.290 nan 0.000 0.567 20 E N -0.392 119.808 120.200 -0.001 0.000 2.408 20 E HA 0.243 4.593 4.350 -0.000 0.000 0.275 20 E C -1.672 174.926 176.600 -0.003 0.000 0.935 20 E CA -0.810 55.590 56.400 0.001 0.000 0.775 20 E CB 2.059 31.760 29.700 0.002 0.000 1.277 20 E HN 0.398 nan 8.360 nan 0.000 0.455 21 D N 1.358 121.766 120.400 0.013 0.000 2.479 21 D HA 0.007 4.647 4.640 -0.000 0.000 0.257 21 D C -0.229 176.090 176.300 0.030 0.000 1.230 21 D CA 0.321 54.347 54.000 0.044 0.000 0.912 21 D CB -0.160 40.687 40.800 0.080 0.000 1.130 21 D HN 0.263 nan 8.370 nan 0.000 0.515 22 c N 2.282 120.889 118.600 0.012 0.000 2.702 22 c HA 0.094 4.664 4.570 -0.000 0.000 0.411 22 c C 1.361 175.382 174.090 -0.115 0.000 1.286 22 c CA -0.568 55.728 56.329 -0.054 0.000 1.979 22 c CB 0.292 42.741 42.510 -0.101 0.000 2.728 22 c HN 0.655 nan 8.230 nan 0.000 0.652 23 S N 2.993 118.602 115.700 -0.152 0.000 2.498 23 S HA 0.160 4.630 4.470 -0.000 0.000 0.281 23 S C -2.320 172.049 174.600 -0.385 0.000 1.265 23 S CA -0.861 57.212 58.200 -0.212 0.000 1.071 23 S CB 0.034 63.155 63.200 -0.131 0.000 0.894 23 S HN 0.539 nan 8.310 nan 0.000 0.491 24 P HA -0.054 nan 4.420 nan 0.000 0.257 24 P C -0.173 176.784 177.300 -0.572 0.000 1.153 24 P CA 0.929 63.444 63.100 -0.976 0.000 0.762 24 P CB -0.052 31.193 31.700 -0.758 0.000 0.743 25 H N 0.352 119.281 119.070 -0.236 0.000 2.992 25 H HA -0.142 4.414 4.556 -0.000 0.000 0.266 25 H C 1.145 176.344 175.328 -0.216 0.000 1.200 25 H CA 1.146 57.091 56.048 -0.172 0.000 1.135 25 H CB -2.072 27.618 29.762 -0.119 0.000 1.282 25 H HN 0.556 nan 8.280 nan 0.000 0.351 26 S N -0.362 115.215 115.700 -0.205 0.000 2.470 26 S HA -0.022 4.448 4.470 -0.000 0.000 0.225 26 S C 1.019 175.370 174.600 -0.415 0.000 1.006 26 S CA 0.278 58.348 58.200 -0.216 0.000 0.934 26 S CB 0.398 63.499 63.200 -0.165 0.000 0.778 26 S HN 0.354 nan 8.310 nan 0.000 0.517 27 Q N 1.648 121.121 119.800 -0.544 0.000 2.788 27 Q HA 0.317 4.657 4.340 -0.000 0.000 0.285 27 Q C -2.241 173.160 176.000 -0.997 0.000 1.063 27 Q CA -1.950 53.208 55.803 -1.075 0.000 0.958 27 Q CB 0.975 29.321 28.738 -0.653 0.000 1.211 27 Q HN 0.381 nan 8.270 nan 0.000 0.478 28 P HA -0.155 nan 4.420 nan 0.000 0.220 28 P C 0.737 177.905 177.300 -0.220 0.000 1.148 28 P CA 1.199 64.076 63.100 -0.371 0.000 0.803 28 P CB -0.098 31.488 31.700 -0.190 0.000 0.782 29 W N 0.344 121.677 121.300 0.055 0.000 2.800 29 W HA 0.224 4.883 4.660 -0.000 0.000 0.249 29 W C 0.867 177.430 176.519 0.074 0.000 1.294 29 W CA -0.481 56.901 57.345 0.062 0.000 1.402 29 W CB -1.810 27.682 29.460 0.054 0.000 1.126 29 W HN -0.085 nan 8.180 nan 0.000 0.652 30 Q N 2.336 122.069 119.800 -0.111 0.000 2.330 30 Q HA 0.402 4.742 4.340 -0.000 0.000 0.279 30 Q C -0.496 175.605 176.000 0.168 0.000 1.024 30 Q CA 0.632 56.467 55.803 0.053 0.000 0.900 30 Q CB 0.844 29.507 28.738 -0.125 0.000 1.221 30 Q HN 0.265 nan 8.270 nan 0.000 0.396 31 A N 2.892 125.850 122.820 0.230 0.000 2.414 31 A HA 0.850 5.170 4.320 -0.000 0.000 0.306 31 A C -1.405 176.326 177.584 0.245 0.000 1.054 31 A CA -0.263 51.898 52.037 0.207 0.000 0.724 31 A CB 1.690 20.769 19.000 0.132 0.000 1.267 31 A HN 0.840 nan 8.150 nan 0.000 0.418 32 A N 1.623 124.501 122.820 0.097 0.000 2.303 32 A HA 0.678 4.998 4.320 -0.000 0.000 0.320 32 A C -1.120 176.365 177.584 -0.164 0.000 1.192 32 A CA -0.360 51.613 52.037 -0.106 0.000 0.821 32 A CB 0.278 18.923 19.000 -0.592 0.000 1.188 32 A HN 0.726 nan 8.150 nan 0.000 0.492 33 L N 3.317 124.377 121.223 -0.271 0.000 2.265 33 L HA 0.559 4.899 4.340 -0.000 0.000 0.289 33 L C -0.006 176.593 176.870 -0.451 0.000 1.033 33 L CA -0.137 54.512 54.840 -0.319 0.000 0.814 33 L CB 1.438 43.235 42.059 -0.436 0.000 1.203 33 L HN 0.576 nan 8.230 nan 0.000 0.423 34 V N 0.913 120.842 119.914 0.025 0.000 2.823 34 V HA 0.551 4.671 4.120 -0.000 0.000 0.312 34 V C 0.418 176.719 176.094 0.346 0.000 1.072 34 V CA -0.662 61.770 62.300 0.220 0.000 0.937 34 V CB 2.169 34.000 31.823 0.013 0.000 1.013 34 V HN 0.749 nan 8.190 nan 0.000 0.430 35 M N 0.854 120.626 119.600 0.287 0.000 2.691 35 M HA 0.305 4.785 4.480 -0.000 0.000 0.261 35 M C 0.749 177.056 176.300 0.011 0.000 1.227 35 M CA 1.127 56.462 55.300 0.057 0.000 1.197 35 M CB 0.436 32.962 32.600 -0.123 0.000 1.294 35 M HN 0.974 nan 8.290 nan 0.000 0.508 36 E N -1.193 119.020 120.200 0.022 0.000 4.519 36 E HA 0.141 4.491 4.350 -0.000 0.000 0.154 36 E C 0.609 177.207 176.600 -0.004 0.000 1.223 36 E CA -0.463 55.935 56.400 -0.004 0.000 0.738 36 E CB -0.180 29.509 29.700 -0.018 0.000 2.288 36 E HN -0.057 nan 8.360 nan 0.000 0.487 37 N N 0.413 119.108 118.700 -0.009 0.000 2.409 37 N HA -0.032 4.708 4.740 -0.000 0.000 0.179 37 N C -0.292 175.210 175.510 -0.014 0.000 1.032 37 N CA 0.841 53.881 53.050 -0.016 0.000 0.898 37 N CB 0.374 38.852 38.487 -0.015 0.000 0.971 37 N HN 0.183 nan 8.380 nan 0.000 0.441 41 F N 2.357 122.311 119.950 0.007 0.000 2.490 41 F HA 0.517 5.044 4.527 -0.000 0.000 0.280 41 F C 0.816 176.646 175.800 0.051 0.000 1.030 41 F CA -0.012 58.006 58.000 0.029 0.000 1.367 41 F CB -0.402 38.608 39.000 0.016 0.000 1.131 41 F HN 0.362 nan 8.300 nan 0.000 0.632 42 c N -0.077 118.064 118.600 -0.765 0.000 3.188 42 c HA 0.843 5.413 4.570 -0.000 0.000 0.379 42 c C 0.028 173.962 174.090 -0.261 0.000 2.263 42 c CA -0.157 55.936 56.329 -0.394 0.000 1.616 42 c CB 1.343 43.638 42.510 -0.359 0.000 2.632 42 c HN 0.552 nan 8.230 nan 0.000 0.488 43 S N -1.586 114.053 115.700 -0.101 0.000 2.776 43 S HA 0.929 5.399 4.470 -0.000 0.000 0.292 43 S C -0.492 174.128 174.600 0.033 0.000 1.187 43 S CA -0.094 58.142 58.200 0.059 0.000 0.834 43 S CB 1.765 65.068 63.200 0.173 0.000 1.199 43 S HN 1.361 nan 8.310 nan 0.000 0.514 44 G N -0.463 108.399 108.800 0.104 0.000 2.495 44 G HA2 0.571 4.531 3.960 -0.000 0.000 0.294 44 G HA3 0.571 4.531 3.960 -0.000 0.000 0.294 44 G C -2.271 172.724 174.900 0.159 0.000 1.397 44 G CA -0.443 44.713 45.100 0.094 0.000 0.790 44 G HN 0.760 nan 8.290 nan 0.000 0.486 45 V N 0.139 120.152 119.914 0.166 0.000 2.760 45 V HA 0.507 4.627 4.120 -0.000 0.000 0.309 45 V C -0.767 175.456 176.094 0.215 0.000 1.077 45 V CA -0.700 61.741 62.300 0.236 0.000 0.910 45 V CB 1.833 33.781 31.823 0.208 0.000 1.008 45 V HN 0.748 nan 8.190 nan 0.000 0.424 46 L N 5.847 127.229 121.223 0.264 0.000 2.334 46 L HA 0.351 4.691 4.340 -0.000 0.000 0.286 46 L C 0.842 177.849 176.870 0.228 0.000 1.108 46 L CA 0.378 55.360 54.840 0.236 0.000 0.875 46 L CB 1.159 43.353 42.059 0.226 0.000 1.246 46 L HN 0.676 nan 8.230 nan 0.000 0.439 47 V N 1.581 121.624 119.914 0.215 0.000 3.421 47 V HA 0.381 4.501 4.120 -0.000 0.000 0.316 47 V C 0.133 176.379 176.094 0.254 0.000 1.347 47 V CA -0.009 62.399 62.300 0.179 0.000 1.183 47 V CB -1.079 30.825 31.823 0.135 0.000 1.092 47 V HN 0.838 nan 8.190 nan 0.000 0.433 48 H N -0.913 118.259 119.070 0.170 0.000 3.057 48 H HA 0.270 4.826 4.556 -0.000 0.000 0.308 48 H C -3.084 172.349 175.328 0.174 0.000 1.276 48 H CA -0.523 55.638 56.048 0.189 0.000 1.325 48 H CB 1.916 31.848 29.762 0.284 0.000 1.963 48 H HN -0.149 nan 8.280 nan 0.000 0.524 49 P HA -0.130 nan 4.420 nan 0.000 0.217 49 P C 0.976 178.431 177.300 0.259 0.000 1.148 49 P CA 1.710 64.895 63.100 0.142 0.000 0.828 49 P CB 0.333 32.020 31.700 -0.021 0.000 0.783 50 Q N -3.274 116.825 119.800 0.498 0.000 2.246 50 Q HA 0.077 4.416 4.340 -0.000 0.000 0.222 50 Q C -0.344 175.498 176.000 -0.264 0.000 0.851 50 Q CA -0.144 55.664 55.803 0.009 0.000 0.945 50 Q CB 0.336 28.981 28.738 -0.156 0.000 1.122 50 Q HN 0.163 nan 8.270 nan 0.000 0.508 51 W N -0.278 121.064 121.300 0.069 0.000 2.647 51 W HA 0.612 5.272 4.660 -0.000 0.000 0.353 51 W C -0.786 175.762 176.519 0.049 0.000 1.080 51 W CA -0.693 56.646 57.345 -0.010 0.000 1.208 51 W CB 1.496 30.895 29.460 -0.102 0.000 1.396 51 W HN -0.359 nan 8.180 nan 0.000 0.573 52 V N 2.970 123.066 119.914 0.305 0.000 2.733 52 V HA 0.372 4.492 4.120 -0.000 0.000 0.306 52 V C -1.232 174.958 176.094 0.160 0.000 1.084 52 V CA -0.996 61.413 62.300 0.182 0.000 0.905 52 V CB 1.778 33.648 31.823 0.078 0.000 1.010 52 V HN 0.314 nan 8.190 nan 0.000 0.424 53 L N 3.711 125.017 121.223 0.137 0.000 2.309 53 L HA 0.885 5.225 4.340 -0.000 0.000 0.282 53 L C 0.013 176.928 176.870 0.074 0.000 1.036 53 L CA 0.889 55.796 54.840 0.112 0.000 0.806 53 L CB 1.672 43.801 42.059 0.117 0.000 1.220 53 L HN 0.813 nan 8.230 nan 0.000 0.429 54 S N 2.653 118.380 115.700 0.044 0.000 2.656 54 S HA 0.853 5.323 4.470 -0.000 0.000 0.273 54 S C -1.141 173.453 174.600 -0.010 0.000 1.168 54 S CA -0.233 57.974 58.200 0.012 0.000 0.817 54 S CB 1.190 64.371 63.200 -0.031 0.000 1.146 54 S HN 0.963 nan 8.310 nan 0.000 0.475 55 A N 1.259 124.059 122.820 -0.033 0.000 2.477 55 A HA 0.593 4.913 4.320 -0.000 0.000 0.246 55 A C 1.389 178.908 177.584 -0.108 0.000 1.078 55 A CA 0.404 52.417 52.037 -0.041 0.000 0.770 55 A CB -0.226 18.758 19.000 -0.027 0.000 1.011 55 A HN 1.490 nan 8.150 nan 0.000 0.494 56 A N 1.805 124.499 122.820 -0.210 0.000 2.131 56 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 56 A C 1.539 178.894 177.584 -0.382 0.000 1.158 56 A CA 1.650 53.405 52.037 -0.470 0.000 0.665 56 A CB -0.763 17.554 19.000 -1.138 0.000 0.795 56 A HN 1.073 nan 8.150 nan 0.000 0.460 57 H N -2.978 115.965 119.070 -0.211 0.000 2.538 57 H HA 0.206 4.762 4.556 0.000 0.000 0.286 57 H C 0.697 176.121 175.328 0.159 0.000 1.035 57 H CA 0.531 56.616 56.048 0.061 0.000 1.169 57 H CB -0.811 29.061 29.762 0.183 0.000 1.417 57 H HN 0.335 nan 8.280 nan 0.000 0.567 58 c N 0.606 119.165 118.600 -0.069 0.000 3.183 58 c HA 0.178 4.748 4.570 -0.000 0.000 0.285 58 c C 0.742 175.038 174.090 0.342 0.000 1.313 58 c CA -0.771 55.622 56.329 0.106 0.000 1.711 58 c CB -1.506 41.014 42.510 0.017 0.000 2.135 58 c HN 0.540 nan 8.230 nan 0.000 0.651 59 F N 3.176 123.227 119.950 0.167 0.000 2.629 59 F HA 0.288 4.815 4.527 -0.000 0.000 0.377 59 F C 0.266 176.167 175.800 0.167 0.000 1.101 59 F CA 1.331 59.490 58.000 0.264 0.000 1.301 59 F CB 0.436 39.514 39.000 0.130 0.000 1.062 59 F HN 0.211 nan 8.300 nan 0.000 0.583 60 Q N 4.074 123.279 119.800 -0.992 0.000 2.462 60 Q HA 0.192 4.532 4.340 -0.000 0.000 0.285 60 Q C 0.266 175.431 176.000 -1.391 0.000 1.035 60 Q CA -0.724 54.328 55.803 -1.253 0.000 0.799 60 Q CB 1.673 29.824 28.738 -0.979 0.000 1.452 60 Q HN 0.714 nan 8.270 nan 0.000 0.404 61 N N -0.173 118.004 118.700 -0.872 0.000 2.120 61 N HA -0.035 4.705 4.740 -0.000 0.000 0.188 61 N C -0.214 175.037 175.510 -0.432 0.000 1.024 61 N CA 1.154 53.916 53.050 -0.480 0.000 0.852 61 N CB 0.327 38.652 38.487 -0.271 0.000 1.003 61 N HN 0.235 nan 8.380 nan 0.000 0.424 62 S N -1.466 113.892 115.700 -0.569 0.000 2.549 62 S HA 0.526 4.995 4.470 -0.000 0.000 0.280 62 S C -1.592 172.686 174.600 -0.537 0.000 1.109 62 S CA -0.658 57.307 58.200 -0.391 0.000 0.905 62 S CB 1.259 64.349 63.200 -0.183 0.000 1.081 62 S HN 0.090 nan 8.310 nan 0.000 0.477 63 Y N 0.315 120.612 120.300 -0.006 0.000 2.462 63 Y HA 0.474 5.024 4.550 -0.000 0.000 0.346 63 Y C 0.343 176.260 175.900 0.028 0.000 0.976 63 Y CA -0.939 57.185 58.100 0.041 0.000 1.044 63 Y CB 1.749 40.246 38.460 0.062 0.000 1.230 63 Y HN 0.446 nan 8.280 nan 0.000 0.455 64 T N 4.334 119.004 114.554 0.193 0.000 3.042 64 T HA 0.495 4.845 4.350 -0.000 0.000 0.356 64 T C -0.150 174.597 174.700 0.079 0.000 1.233 64 T CA -0.395 61.764 62.100 0.099 0.000 1.038 64 T CB -0.600 68.304 68.868 0.059 0.000 1.089 64 T HN 0.365 nan 8.240 nan 0.000 0.531 65 I N 2.034 122.644 120.570 0.067 0.000 2.428 65 I HA 0.504 4.674 4.170 -0.000 0.000 0.289 65 I C 0.987 177.106 176.117 0.003 0.000 1.019 65 I CA -0.541 60.775 61.300 0.028 0.000 1.351 65 I CB 1.122 39.142 38.000 0.032 0.000 1.412 65 I HN 0.577 nan 8.210 nan 0.000 0.513 66 G N 7.116 115.901 108.800 -0.025 0.000 2.437 66 G HA2 0.665 4.625 3.960 -0.000 0.000 0.315 66 G HA3 0.665 4.625 3.960 -0.000 0.000 0.315 66 G C -0.615 174.301 174.900 0.026 0.000 1.210 66 G CA -0.392 44.691 45.100 -0.028 0.000 0.943 66 G HN 0.413 nan 8.290 nan 0.000 0.471 70 L N -0.277 121.067 121.223 0.203 0.000 2.313 70 L HA 0.673 5.013 4.340 -0.000 0.000 0.283 70 L C 1.096 178.153 176.870 0.312 0.000 1.013 70 L CA -1.265 53.701 54.840 0.210 0.000 0.816 70 L CB 1.396 43.509 42.059 0.089 0.000 1.236 70 L HN 0.108 nan 8.230 nan 0.000 0.419 71 H N 2.573 121.700 119.070 0.095 0.000 2.284 71 H HA 0.083 4.639 4.556 -0.000 0.000 0.314 71 H C 1.228 176.690 175.328 0.223 0.000 1.058 71 H CA 0.998 57.066 56.048 0.033 0.000 1.394 71 H CB 0.223 29.851 29.762 -0.223 0.000 1.431 71 H HN 0.758 nan 8.280 nan 0.000 0.537 72 S N 0.310 115.980 115.700 -0.051 0.000 2.641 72 S HA 0.248 4.718 4.470 -0.000 0.000 0.261 72 S C 0.126 174.695 174.600 -0.050 0.000 1.257 72 S CA -0.747 57.393 58.200 -0.099 0.000 0.983 72 S CB 0.552 63.702 63.200 -0.084 0.000 0.990 72 S HN 0.324 nan 8.310 nan 0.000 0.572 73 L N 1.566 122.710 121.223 -0.132 0.000 2.315 73 L HA 0.540 4.880 4.340 -0.000 0.000 0.278 73 L C 0.782 177.569 176.870 -0.139 0.000 1.088 73 L CA -0.211 54.487 54.840 -0.238 0.000 0.899 73 L CB 0.119 41.993 42.059 -0.308 0.000 1.277 73 L HN 0.983 nan 8.230 nan 0.000 0.431 74 A N 1.089 123.890 122.820 -0.032 0.000 1.780 74 A HA 0.048 4.368 4.320 -0.000 0.000 0.208 74 A C 1.697 179.285 177.584 0.006 0.000 1.761 74 A CA 0.366 52.396 52.037 -0.013 0.000 1.183 74 A CB -0.013 18.974 19.000 -0.023 0.000 1.162 74 A HN 0.600 nan 8.150 nan 0.000 0.472 75 D N 1.028 121.429 120.400 0.001 0.000 2.087 75 D HA -0.267 4.373 4.640 -0.000 0.000 0.192 75 D C 1.431 177.742 176.300 0.019 0.000 0.993 75 D CA 1.808 55.812 54.000 0.007 0.000 0.828 75 D CB -1.076 39.725 40.800 0.001 0.000 0.968 75 D HN 0.549 nan 8.370 nan 0.000 0.448 76 Q N 0.204 120.018 119.800 0.023 0.000 2.561 76 Q HA -0.043 4.297 4.340 -0.000 0.000 0.217 76 Q C -0.136 175.904 176.000 0.068 0.000 0.980 76 Q CA 0.631 56.458 55.803 0.039 0.000 0.927 76 Q CB 0.033 28.793 28.738 0.036 0.000 0.980 76 Q HN 0.384 nan 8.270 nan 0.000 0.525 77 E N 0.126 120.368 120.200 0.070 0.000 2.173 77 E HA 0.139 4.489 4.350 -0.000 0.000 0.249 77 E C -2.036 174.602 176.600 0.063 0.000 0.923 77 E CA -2.042 54.425 56.400 0.111 0.000 0.754 77 E CB 1.262 31.043 29.700 0.135 0.000 1.177 77 E HN -0.000 nan 8.360 nan 0.000 0.430 78 P HA -0.157 nan 4.420 nan 0.000 0.214 78 P C 1.040 178.328 177.300 -0.020 0.000 1.169 78 P CA 1.288 64.386 63.100 -0.002 0.000 0.908 78 P CB 0.268 31.956 31.700 -0.021 0.000 0.791 79 G N -0.630 108.134 108.800 -0.060 0.000 3.392 79 G HA2 0.134 4.094 3.960 -0.000 0.000 0.247 79 G HA3 0.134 4.094 3.960 -0.000 0.000 0.247 79 G C -0.077 174.818 174.900 -0.007 0.000 1.161 79 G CA 0.055 45.115 45.100 -0.066 0.000 1.739 79 G HN 0.264 nan 8.290 nan 0.000 0.619 80 S N -0.089 115.622 115.700 0.018 0.000 2.437 80 S HA 0.506 4.976 4.470 -0.000 0.000 0.305 80 S C -0.225 174.386 174.600 0.019 0.000 1.109 80 S CA -0.659 57.562 58.200 0.036 0.000 1.099 80 S CB 1.137 64.363 63.200 0.044 0.000 1.004 80 S HN 0.400 nan 8.310 nan 0.000 0.475 81 Q N 4.389 124.201 119.800 0.021 0.000 2.558 81 Q HA 0.334 4.674 4.340 -0.000 0.000 0.252 81 Q C -0.753 175.255 176.000 0.013 0.000 1.015 81 Q CA -0.299 55.512 55.803 0.014 0.000 0.720 81 Q CB 1.445 30.192 28.738 0.015 0.000 1.215 81 Q HN 0.608 nan 8.270 nan 0.000 0.500 82 M N 2.949 122.552 119.600 0.006 0.000 2.188 82 M HA 0.255 4.735 4.480 -0.000 0.000 0.354 82 M C 0.122 176.425 176.300 0.005 0.000 1.342 82 M CA -0.096 55.205 55.300 0.002 0.000 1.117 82 M CB 0.434 33.030 32.600 -0.007 0.000 1.670 82 M HN 0.416 nan 8.290 nan 0.000 0.466 83 V N 0.725 120.646 119.914 0.011 0.000 3.155 83 V HA 0.714 4.833 4.120 -0.000 0.000 0.313 83 V C -0.495 175.611 176.094 0.020 0.000 1.162 83 V CA -0.881 61.426 62.300 0.011 0.000 1.048 83 V CB 2.578 34.406 31.823 0.009 0.000 1.092 83 V HN 0.736 nan 8.190 nan 0.000 0.447 84 E N 0.271 120.482 120.200 0.017 0.000 2.263 84 E HA 0.892 5.242 4.350 -0.000 0.000 0.264 84 E C -0.660 175.962 176.600 0.037 0.000 0.923 84 E CA -0.324 56.094 56.400 0.031 0.000 0.802 84 E CB 2.087 31.796 29.700 0.014 0.000 1.228 84 E HN 1.387 nan 8.360 nan 0.000 0.417 85 A N 0.424 123.291 122.820 0.077 0.000 2.590 85 A HA 0.441 4.761 4.320 -0.000 0.000 0.294 85 A C -0.143 177.546 177.584 0.175 0.000 1.046 85 A CA 0.217 52.313 52.037 0.099 0.000 0.684 85 A CB 0.745 19.800 19.000 0.093 0.000 1.279 85 A HN 0.589 nan 8.150 nan 0.000 0.415 86 S N 0.859 116.648 115.700 0.149 0.000 3.171 86 S HA 0.281 4.751 4.470 -0.000 0.000 0.258 86 S C 0.475 175.209 174.600 0.223 0.000 1.083 86 S CA 0.508 58.790 58.200 0.136 0.000 0.801 86 S CB -0.707 62.519 63.200 0.044 0.000 0.831 86 S HN 1.533 nan 8.310 nan 0.000 0.462 87 L N 4.209 125.527 121.223 0.158 0.000 2.530 87 L HA 0.475 4.815 4.340 -0.000 0.000 0.273 87 L C -0.643 176.367 176.870 0.233 0.000 1.141 87 L CA 0.283 55.226 54.840 0.172 0.000 0.905 87 L CB 0.621 42.729 42.059 0.080 0.000 1.202 87 L HN 0.601 nan 8.230 nan 0.000 0.473 88 S N 4.076 119.983 115.700 0.345 0.000 2.557 88 S HA 0.607 5.077 4.470 -0.000 0.000 0.291 88 S C -0.812 173.972 174.600 0.306 0.000 1.116 88 S CA -0.885 57.525 58.200 0.351 0.000 0.992 88 S CB 1.868 65.365 63.200 0.495 0.000 1.028 88 S HN 0.307 nan 8.310 nan 0.000 0.484 89 V N 4.301 124.372 119.914 0.262 0.000 2.333 89 V HA 0.457 4.577 4.120 -0.000 0.000 0.274 89 V C 0.458 176.723 176.094 0.284 0.000 1.028 89 V CA -0.651 61.782 62.300 0.222 0.000 0.851 89 V CB 0.592 32.515 31.823 0.166 0.000 1.000 89 V HN 0.856 nan 8.190 nan 0.000 0.456 90 R N 2.378 122.970 120.500 0.153 0.000 2.459 90 R HA 0.330 4.670 4.340 -0.000 0.000 0.281 90 R C 0.235 176.608 176.300 0.122 0.000 1.050 90 R CA -0.802 55.340 56.100 0.070 0.000 1.055 90 R CB 0.725 30.950 30.300 -0.125 0.000 1.045 90 R HN 0.721 nan 8.270 nan 0.000 0.495 91 H N 3.653 122.578 119.070 -0.241 0.000 3.001 91 H HA -0.012 4.544 4.556 0.000 0.000 0.334 91 H C -1.623 173.587 175.328 -0.197 0.000 1.034 91 H CA -1.238 54.456 56.048 -0.589 0.000 1.420 91 H CB 1.204 30.368 29.762 -0.996 0.000 1.405 91 H HN 0.352 nan 8.280 nan 0.000 0.593 92 P HA -0.149 nan 4.420 nan 0.000 0.217 92 P C 0.332 177.705 177.300 0.122 0.000 1.151 92 P CA 1.376 64.482 63.100 0.009 0.000 0.849 92 P CB 0.361 32.032 31.700 -0.049 0.000 0.787 93 E N -1.679 118.703 120.200 0.304 0.000 2.411 93 E HA 0.065 4.415 4.350 -0.000 0.000 0.204 93 E C -0.196 176.416 176.600 0.021 0.000 1.059 93 E CA -0.630 55.844 56.400 0.122 0.000 1.112 93 E CB -0.794 28.960 29.700 0.090 0.000 1.168 93 E HN 0.339 nan 8.360 nan 0.000 0.445 94 Y N 1.967 122.228 120.300 -0.066 0.000 2.411 94 Y HA 0.022 4.571 4.550 -0.000 0.000 0.333 94 Y C 1.153 176.984 175.900 -0.116 0.000 1.186 94 Y CA -0.030 57.994 58.100 -0.127 0.000 1.381 94 Y CB 0.269 38.673 38.460 -0.093 0.000 1.273 94 Y HN 0.276 nan 8.280 nan 0.000 0.546 95 N N 2.767 120.910 118.700 -0.929 0.000 2.713 95 N HA -0.303 4.437 4.740 -0.000 0.000 0.251 95 N C -0.844 174.411 175.510 -0.425 0.000 1.117 95 N CA 0.738 53.288 53.050 -0.833 0.000 0.770 95 N CB -0.402 37.441 38.487 -1.073 0.000 1.137 95 N HN 0.644 nan 8.380 nan 0.000 0.566 96 R N 0.647 120.956 120.500 -0.318 0.000 2.576 96 R HA 0.418 4.758 4.340 -0.000 0.000 0.283 96 R C -2.570 173.601 176.300 -0.216 0.000 1.493 96 R CA -1.351 54.622 56.100 -0.211 0.000 1.170 96 R CB 1.074 31.290 30.300 -0.140 0.000 1.189 96 R HN 0.019 nan 8.270 nan 0.000 0.542 97 P HA -0.026 nan 4.420 nan 0.000 0.272 97 P C -0.586 176.568 177.300 -0.243 0.000 1.254 97 P CA -0.656 62.337 63.100 -0.178 0.000 0.795 97 P CB 0.506 32.154 31.700 -0.087 0.000 1.022 98 L N 1.753 122.854 121.223 -0.203 0.000 2.578 98 L HA -0.073 4.267 4.340 -0.000 0.000 0.279 98 L C 0.746 177.432 176.870 -0.307 0.000 1.227 98 L CA 0.831 55.520 54.840 -0.252 0.000 0.900 98 L CB -1.211 40.730 42.059 -0.197 0.000 1.144 98 L HN 0.333 nan 8.230 nan 0.000 0.496 99 L N 2.449 123.449 121.223 -0.372 0.000 4.625 99 L HA -0.289 4.051 4.340 -0.000 0.000 0.428 99 L C 0.499 177.247 176.870 -0.205 0.000 1.129 99 L CA 0.612 55.230 54.840 -0.371 0.000 0.978 99 L CB -2.175 39.454 42.059 -0.717 0.000 2.043 99 L HN 0.793 nan 8.230 nan 0.000 0.847 100 A N -0.229 122.437 122.820 -0.256 0.000 2.306 100 A HA 0.689 5.009 4.320 -0.000 0.000 0.330 100 A C 0.931 178.407 177.584 -0.180 0.000 1.146 100 A CA 0.447 52.324 52.037 -0.267 0.000 0.827 100 A CB 0.455 19.105 19.000 -0.583 0.000 1.178 100 A HN 0.488 nan 8.150 nan 0.000 0.490 101 N N 0.252 118.859 118.700 -0.155 0.000 2.738 101 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 101 N C -0.906 174.505 175.510 -0.165 0.000 1.047 101 N CA 0.949 53.843 53.050 -0.260 0.000 0.707 101 N CB -0.657 37.582 38.487 -0.414 0.000 0.937 101 N HN 0.690 nan 8.380 nan 0.000 0.545 102 D N 1.488 121.855 120.400 -0.054 0.000 2.713 102 D HA 0.247 4.887 4.640 -0.000 0.000 0.229 102 D C -0.398 175.803 176.300 -0.165 0.000 1.136 102 D CA -0.110 53.894 54.000 0.008 0.000 1.010 102 D CB -0.109 40.791 40.800 0.167 0.000 1.084 102 D HN 0.501 nan 8.370 nan 0.000 0.495 103 L N -0.860 120.167 121.223 -0.327 0.000 2.445 103 L HA 0.695 5.035 4.340 -0.000 0.000 0.262 103 L C -1.230 175.527 176.870 -0.189 0.000 0.974 103 L CA -1.032 53.647 54.840 -0.270 0.000 0.822 103 L CB 2.287 44.091 42.059 -0.426 0.000 1.339 103 L HN -0.010 nan 8.230 nan 0.000 0.409 104 M N 3.804 123.397 119.600 -0.011 0.000 2.371 104 M HA 0.544 5.024 4.480 -0.000 0.000 0.287 104 M C -2.292 174.123 176.300 0.192 0.000 1.149 104 M CA -0.525 54.854 55.300 0.132 0.000 0.929 104 M CB 2.591 35.225 32.600 0.056 0.000 1.683 104 M HN 0.794 nan 8.290 nan 0.000 0.470 105 L N 5.166 126.554 121.223 0.274 0.000 2.289 105 L HA 0.566 4.906 4.340 -0.000 0.000 0.285 105 L C -0.856 176.176 176.870 0.270 0.000 1.049 105 L CA -0.534 54.435 54.840 0.216 0.000 0.804 105 L CB 1.611 43.680 42.059 0.017 0.000 1.195 105 L HN 0.680 nan 8.230 nan 0.000 0.428 106 I N 3.827 124.527 120.570 0.217 0.000 2.404 106 I HA 0.312 4.482 4.170 -0.000 0.000 0.293 106 I C -0.153 175.998 176.117 0.057 0.000 0.992 106 I CA -0.640 60.697 61.300 0.061 0.000 1.149 106 I CB 1.799 39.666 38.000 -0.221 0.000 1.315 106 I HN 0.495 nan 8.210 nan 0.000 0.446 107 K N 7.073 127.382 120.400 -0.152 0.000 2.213 107 K HA 0.557 4.877 4.320 -0.000 0.000 0.270 107 K C -0.931 175.470 176.600 -0.333 0.000 1.002 107 K CA -0.544 55.375 56.287 -0.614 0.000 0.868 107 K CB 0.969 32.898 32.500 -0.953 0.000 1.093 107 K HN 0.534 nan 8.250 nan 0.000 0.454 108 L N 3.659 124.687 121.223 -0.325 0.000 2.418 108 L HA 0.100 4.440 4.340 -0.000 0.000 0.265 108 L C 1.071 177.842 176.870 -0.164 0.000 1.143 108 L CA -0.751 53.989 54.840 -0.166 0.000 0.809 108 L CB 0.729 42.723 42.059 -0.109 0.000 1.124 108 L HN 0.769 nan 8.230 nan 0.000 0.456 109 D N 0.687 121.034 120.400 -0.089 0.000 2.087 109 D HA -0.136 4.504 4.640 -0.000 0.000 0.192 109 D C 0.570 176.827 176.300 -0.073 0.000 0.993 109 D CA 1.550 55.507 54.000 -0.072 0.000 0.828 109 D CB 0.265 41.043 40.800 -0.037 0.000 0.968 109 D HN 0.567 nan 8.370 nan 0.000 0.448 110 E N 0.099 120.266 120.200 -0.054 0.000 2.187 110 E HA 0.236 4.586 4.350 -0.000 0.000 0.268 110 E C -1.001 175.579 176.600 -0.033 0.000 0.896 110 E CA -0.396 55.980 56.400 -0.040 0.000 0.766 110 E CB 1.505 31.192 29.700 -0.022 0.000 1.142 110 E HN -0.192 nan 8.360 nan 0.000 0.408 111 S N 4.308 119.994 115.700 -0.024 0.000 2.519 111 S HA 0.052 4.522 4.470 -0.000 0.000 0.310 111 S C 0.410 175.021 174.600 0.019 0.000 1.201 111 S CA -0.557 57.648 58.200 0.008 0.000 1.179 111 S CB -0.871 62.351 63.200 0.037 0.000 1.104 111 S HN 0.435 nan 8.310 nan 0.000 0.527 112 V N 4.438 124.367 119.914 0.024 0.000 3.178 112 V HA 0.390 4.510 4.120 -0.000 0.000 0.306 112 V C 0.474 176.584 176.094 0.027 0.000 1.107 112 V CA -0.452 61.863 62.300 0.025 0.000 1.195 112 V CB 0.426 32.269 31.823 0.034 0.000 0.993 112 V HN 0.769 nan 8.190 nan 0.000 0.493 113 S N 1.929 117.641 115.700 0.019 0.000 2.541 113 S HA 0.343 4.813 4.470 -0.000 0.000 0.283 113 S C -0.140 174.470 174.600 0.017 0.000 1.196 113 S CA -0.680 57.529 58.200 0.015 0.000 1.062 113 S CB 1.046 64.251 63.200 0.008 0.000 1.009 113 S HN 0.861 nan 8.310 nan 0.000 0.502 114 E N 2.229 122.438 120.200 0.015 0.000 2.026 114 E HA 0.000 4.350 4.350 -0.000 0.000 0.249 114 E C 0.385 176.993 176.600 0.013 0.000 1.273 114 E CA 0.076 56.488 56.400 0.020 0.000 0.991 114 E CB -0.161 29.549 29.700 0.017 0.000 1.076 114 E HN 0.451 nan 8.360 nan 0.000 0.438 115 S N 1.538 117.245 115.700 0.012 0.000 2.661 115 S HA 0.006 4.476 4.470 -0.000 0.000 0.265 115 S C 1.048 175.641 174.600 -0.012 0.000 1.225 115 S CA -0.527 57.671 58.200 -0.004 0.000 0.986 115 S CB 1.192 64.387 63.200 -0.008 0.000 1.008 115 S HN 0.410 nan 8.310 nan 0.000 0.565 116 D N -0.175 120.206 120.400 -0.033 0.000 2.183 116 D HA -0.060 4.580 4.640 -0.000 0.000 0.203 116 D C 1.645 177.910 176.300 -0.059 0.000 0.969 116 D CA 1.820 55.793 54.000 -0.045 0.000 0.842 116 D CB -0.146 40.616 40.800 -0.064 0.000 0.957 116 D HN 0.727 nan 8.370 nan 0.000 0.484 117 T N -2.282 112.227 114.554 -0.076 0.000 3.054 117 T HA 0.319 4.669 4.350 -0.000 0.000 0.255 117 T C 0.950 175.640 174.700 -0.017 0.000 1.035 117 T CA -0.299 61.760 62.100 -0.068 0.000 0.941 117 T CB 0.543 69.311 68.868 -0.166 0.000 1.026 117 T HN -0.038 nan 8.240 nan 0.000 0.533 118 I N 1.373 121.940 120.570 -0.005 0.000 2.439 118 I HA 0.611 4.781 4.170 -0.000 0.000 0.285 118 I C -0.420 175.725 176.117 0.046 0.000 1.021 118 I CA -0.909 60.405 61.300 0.024 0.000 1.091 118 I CB 1.926 39.944 38.000 0.032 0.000 1.242 118 I HN 0.039 nan 8.210 nan 0.000 0.439 119 R N 3.384 123.936 120.500 0.086 0.000 2.710 119 R HA 0.476 4.816 4.340 -0.000 0.000 0.270 119 R C -0.929 175.513 176.300 0.236 0.000 1.021 119 R CA -0.490 55.691 56.100 0.135 0.000 0.889 119 R CB 2.235 32.614 30.300 0.132 0.000 1.243 119 R HN 0.639 nan 8.270 nan 0.000 0.464 120 S N 2.946 118.762 115.700 0.192 0.000 2.586 120 S HA 0.500 4.970 4.470 -0.000 0.000 0.274 120 S C -0.175 174.532 174.600 0.177 0.000 1.281 120 S CA -0.682 57.637 58.200 0.198 0.000 1.035 120 S CB 0.785 64.052 63.200 0.110 0.000 0.962 120 S HN 0.518 nan 8.310 nan 0.000 0.512 121 I N 2.701 123.327 120.570 0.094 0.000 2.569 121 I HA 0.488 4.658 4.170 -0.000 0.000 0.296 121 I C -0.198 175.864 176.117 -0.093 0.000 1.028 121 I CA -0.553 60.660 61.300 -0.145 0.000 1.082 121 I CB 2.192 39.758 38.000 -0.723 0.000 1.264 121 I HN 0.901 nan 8.210 nan 0.000 0.429 122 S N 6.897 122.561 115.700 -0.060 0.000 2.601 122 S HA 0.523 4.993 4.470 -0.000 0.000 0.271 122 S C -0.291 174.372 174.600 0.105 0.000 1.305 122 S CA -0.676 57.563 58.200 0.066 0.000 1.022 122 S CB 1.096 64.400 63.200 0.174 0.000 0.940 122 S HN 0.463 nan 8.310 nan 0.000 0.525 123 I N 1.713 122.332 120.570 0.081 0.000 2.331 123 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 123 I C 0.672 176.767 176.117 -0.036 0.000 0.998 123 I CA -0.668 60.660 61.300 0.047 0.000 1.267 123 I CB 1.002 39.034 38.000 0.053 0.000 1.386 123 I HN 0.817 nan 8.210 nan 0.000 0.476 124 A N 5.492 128.264 122.820 -0.080 0.000 2.548 124 A HA 0.298 4.618 4.320 -0.000 0.000 0.247 124 A C 0.649 178.105 177.584 -0.213 0.000 1.067 124 A CA -0.069 51.789 52.037 -0.298 0.000 0.757 124 A CB -0.132 18.758 19.000 -0.182 0.000 0.996 124 A HN 0.817 nan 8.150 nan 0.000 0.504 128 c N 3.362 121.884 118.600 -0.129 0.000 2.657 128 c HA 0.397 4.967 4.570 -0.000 0.000 0.404 128 c C -1.764 172.211 174.090 -0.192 0.000 1.291 128 c CA -0.639 55.599 56.329 -0.152 0.000 2.218 128 c CB -0.515 41.927 42.510 -0.114 0.000 2.687 128 c HN 0.613 nan 8.230 nan 0.000 0.634 129 P HA 0.149 nan 4.420 nan 0.000 0.269 129 P C 0.010 177.187 177.300 -0.206 0.000 1.205 129 P CA 0.493 63.381 63.100 -0.353 0.000 0.780 129 P CB 0.336 31.597 31.700 -0.731 0.000 0.858 133 G N 0.721 109.522 108.800 0.001 0.000 2.228 133 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.270 133 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.270 133 G C 0.449 175.345 174.900 -0.006 0.000 0.976 133 G CA 0.756 45.856 45.100 0.001 0.000 0.636 133 G HN 1.262 nan 8.290 nan 0.000 0.542 134 N N 0.805 119.494 118.700 -0.018 0.000 2.454 134 N HA 0.293 5.033 4.740 -0.000 0.000 0.254 134 N C 0.286 175.785 175.510 -0.019 0.000 1.228 134 N CA 0.897 53.933 53.050 -0.024 0.000 0.900 134 N CB 0.980 39.440 38.487 -0.045 0.000 1.089 134 N HN 0.282 nan 8.380 nan 0.000 0.449 135 S N 2.005 117.697 115.700 -0.014 0.000 2.545 135 S HA 0.481 4.951 4.470 -0.000 0.000 0.275 135 S C -0.497 174.094 174.600 -0.015 0.000 1.299 135 S CA -0.404 57.790 58.200 -0.010 0.000 1.048 135 S CB -0.060 63.137 63.200 -0.005 0.000 0.938 135 S HN 0.546 nan 8.310 nan 0.000 0.496 136 c N 3.908 122.498 118.600 -0.017 0.000 3.241 136 c HA 0.693 5.263 4.570 -0.000 0.000 0.312 136 c C -0.712 173.368 174.090 -0.017 0.000 1.350 136 c CA -1.009 55.306 56.329 -0.023 0.000 1.415 136 c CB 1.122 43.606 42.510 -0.044 0.000 1.770 136 c HN 0.943 nan 8.230 nan 0.000 0.466 137 L N 1.348 122.568 121.223 -0.006 0.000 2.381 137 L HA 0.943 5.283 4.340 -0.000 0.000 0.268 137 L C -1.102 175.778 176.870 0.016 0.000 0.997 137 L CA -0.314 54.531 54.840 0.009 0.000 0.818 137 L CB 1.667 43.744 42.059 0.030 0.000 1.310 137 L HN 0.611 nan 8.230 nan 0.000 0.416 138 V N 3.973 123.899 119.914 0.019 0.000 2.577 138 V HA 0.784 4.904 4.120 -0.000 0.000 0.303 138 V C -0.615 175.495 176.094 0.026 0.000 1.042 138 V CA 0.216 62.541 62.300 0.042 0.000 0.872 138 V CB 2.192 34.056 31.823 0.068 0.000 0.998 138 V HN 0.950 nan 8.190 nan 0.000 0.423 139 S N 4.632 120.336 115.700 0.007 0.000 2.607 139 S HA 1.053 5.523 4.470 -0.000 0.000 0.303 139 S C -0.164 174.340 174.600 -0.160 0.000 1.086 139 S CA -0.134 58.011 58.200 -0.092 0.000 0.995 139 S CB 1.948 65.063 63.200 -0.141 0.000 1.084 139 S HN 2.072 nan 8.310 nan 0.000 0.507 140 G N -0.274 108.349 108.800 -0.296 0.000 2.338 140 G HA2 0.358 4.318 3.960 -0.000 0.000 0.295 140 G HA3 0.358 4.318 3.960 -0.000 0.000 0.295 140 G C -0.954 173.740 174.900 -0.343 0.000 1.461 140 G CA -0.860 44.034 45.100 -0.344 0.000 0.817 140 G HN 0.656 nan 8.290 nan 0.000 0.556 141 W N 1.162 122.459 121.300 -0.005 0.000 3.400 141 W HA 0.334 4.994 4.660 -0.000 0.000 0.347 141 W C 1.251 177.768 176.519 -0.004 0.000 1.218 141 W CA -0.086 57.248 57.345 -0.017 0.000 1.837 141 W CB 0.382 29.820 29.460 -0.037 0.000 1.067 141 W HN 0.796 nan 8.180 nan 0.000 0.701 142 G N 1.075 109.970 108.800 0.158 0.000 2.699 142 G HA2 0.217 4.177 3.960 -0.000 0.000 0.246 142 G HA3 0.217 4.177 3.960 -0.000 0.000 0.246 142 G C -0.160 174.797 174.900 0.095 0.000 1.219 142 G CA -0.587 44.586 45.100 0.121 0.000 0.866 142 G HN -0.141 nan 8.290 nan 0.000 0.572 143 L N -0.557 120.715 121.223 0.083 0.000 2.516 143 L HA 0.068 4.408 4.340 -0.000 0.000 0.288 143 L C 1.100 178.002 176.870 0.053 0.000 1.246 143 L CA 0.602 55.482 54.840 0.066 0.000 0.844 143 L CB 0.046 42.141 42.059 0.060 0.000 1.106 143 L HN 0.323 nan 8.230 nan 0.000 0.509 144 L N 1.282 122.532 121.223 0.045 0.000 2.657 144 L HA 0.415 4.755 4.340 -0.000 0.000 0.240 144 L C 1.129 178.019 176.870 0.034 0.000 1.151 144 L CA -0.599 54.263 54.840 0.037 0.000 0.831 144 L CB 0.176 42.255 42.059 0.032 0.000 1.539 144 L HN 0.719 nan 8.230 nan 0.000 0.511 145 A N 0.109 122.947 122.820 0.030 0.000 2.305 145 A HA 0.022 4.342 4.320 -0.000 0.000 0.236 145 A C 0.464 178.064 177.584 0.026 0.000 1.392 145 A CA 0.881 52.935 52.037 0.028 0.000 1.205 145 A CB -1.474 17.541 19.000 0.025 0.000 0.881 145 A HN 0.921 nan 8.150 nan 0.000 0.558 146 N N -2.980 115.737 118.700 0.028 0.000 2.143 146 N HA 0.391 5.131 4.740 -0.000 0.000 0.294 146 N C 0.533 176.059 175.510 0.027 0.000 0.929 146 N CA 0.549 53.614 53.050 0.025 0.000 0.723 146 N CB 0.126 38.626 38.487 0.022 0.000 1.981 146 N HN 0.895 nan 8.380 nan 0.000 0.854 151 M N 4.491 124.115 119.600 0.040 0.000 2.250 151 M HA 0.141 4.621 4.480 -0.000 0.000 0.337 151 M C -1.599 174.732 176.300 0.052 0.000 1.161 151 M CA -0.935 54.397 55.300 0.052 0.000 1.088 151 M CB 0.123 32.751 32.600 0.047 0.000 1.639 151 M HN 0.304 nan 8.290 nan 0.000 0.447 152 P HA 0.166 nan 4.420 nan 0.000 0.278 152 P C -0.073 177.273 177.300 0.075 0.000 1.258 152 P CA -0.171 62.971 63.100 0.070 0.000 0.811 152 P CB 0.779 32.528 31.700 0.081 0.000 1.063 153 T N -1.208 113.371 114.554 0.042 0.000 3.054 153 T HA 0.273 4.623 4.350 -0.000 0.000 0.255 153 T C 0.246 174.935 174.700 -0.017 0.000 1.035 153 T CA -0.046 62.062 62.100 0.012 0.000 0.941 153 T CB -0.364 68.498 68.868 -0.011 0.000 1.026 153 T HN 0.353 nan 8.240 nan 0.000 0.533 154 V N -0.350 119.556 119.914 -0.012 0.000 3.087 154 V HA 0.647 4.767 4.120 -0.000 0.000 0.306 154 V C -0.557 175.477 176.094 -0.101 0.000 1.187 154 V CA -1.752 60.428 62.300 -0.199 0.000 0.999 154 V CB 1.453 33.000 31.823 -0.461 0.000 1.049 154 V HN 0.057 nan 8.190 nan 0.000 0.431 155 L N 3.522 124.616 121.223 -0.216 0.000 2.737 155 L HA 0.179 4.519 4.340 -0.000 0.000 0.275 155 L C 0.506 177.229 176.870 -0.246 0.000 1.179 155 L CA 1.159 55.687 54.840 -0.521 0.000 0.970 155 L CB -0.294 41.490 42.059 -0.458 0.000 1.268 155 L HN 0.798 nan 8.230 nan 0.000 0.485 156 Q N 4.001 123.651 119.800 -0.249 0.000 2.299 156 Q HA 0.297 4.637 4.340 -0.000 0.000 0.246 156 Q C -0.465 175.468 176.000 -0.113 0.000 0.935 156 Q CA -0.145 55.588 55.803 -0.116 0.000 0.887 156 Q CB 1.557 30.255 28.738 -0.066 0.000 1.223 156 Q HN 0.708 nan 8.270 nan 0.000 0.439 157 c N 0.915 119.480 118.600 -0.059 0.000 2.667 157 c HA 0.897 5.467 4.570 -0.000 0.000 0.323 157 c C -0.268 173.814 174.090 -0.014 0.000 1.214 157 c CA -0.522 55.782 56.329 -0.041 0.000 1.721 157 c CB 2.083 44.571 42.510 -0.037 0.000 2.275 157 c HN 0.674 nan 8.230 nan 0.000 0.491 158 V N 2.585 122.498 119.914 -0.002 0.000 3.174 158 V HA 0.446 4.566 4.120 -0.000 0.000 0.280 158 V C -1.935 174.167 176.094 0.014 0.000 1.554 158 V CA -0.461 61.846 62.300 0.011 0.000 1.016 158 V CB 2.432 34.267 31.823 0.021 0.000 1.197 158 V HN 0.999 nan 8.190 nan 0.000 0.453 159 N N 2.349 121.058 118.700 0.015 0.000 2.392 159 N HA 0.785 5.525 4.740 -0.000 0.000 0.283 159 N C -0.922 174.598 175.510 0.017 0.000 1.003 159 N CA -0.278 52.779 53.050 0.012 0.000 0.892 159 N CB 2.048 40.541 38.487 0.009 0.000 1.193 159 N HN 0.810 nan 8.380 nan 0.000 0.487 160 V N -1.007 118.914 119.914 0.011 0.000 2.962 160 V HA 0.736 4.856 4.120 -0.000 0.000 0.313 160 V C -0.007 176.093 176.094 0.010 0.000 1.099 160 V CA -0.765 61.548 62.300 0.021 0.000 0.971 160 V CB 1.921 33.767 31.823 0.038 0.000 1.028 160 V HN 0.478 nan 8.190 nan 0.000 0.430 161 S N 1.241 116.956 115.700 0.025 0.000 2.651 161 S HA 0.727 5.197 4.470 -0.000 0.000 0.291 161 S C -0.248 174.378 174.600 0.044 0.000 1.141 161 S CA -0.539 57.674 58.200 0.022 0.000 1.027 161 S CB 1.821 65.033 63.200 0.020 0.000 1.043 161 S HN 0.772 nan 8.310 nan 0.000 0.530 162 V N 2.761 122.695 119.914 0.034 0.000 2.555 162 V HA 0.231 4.351 4.120 -0.000 0.000 0.286 162 V C 0.058 176.194 176.094 0.070 0.000 1.044 162 V CA -0.294 62.046 62.300 0.067 0.000 1.026 162 V CB 1.089 32.910 31.823 -0.004 0.000 0.981 162 V HN 0.604 nan 8.190 nan 0.000 0.480 163 V N 4.651 124.632 119.914 0.112 0.000 2.617 163 V HA 0.336 4.456 4.120 -0.000 0.000 0.298 163 V C 0.633 176.772 176.094 0.075 0.000 1.048 163 V CA -0.435 61.918 62.300 0.088 0.000 0.964 163 V CB 2.049 33.938 31.823 0.109 0.000 1.004 163 V HN 1.101 nan 8.190 nan 0.000 0.466 164 S N 2.307 118.031 115.700 0.040 0.000 2.559 164 S HA -0.027 4.443 4.470 -0.000 0.000 0.282 164 S C 1.065 175.674 174.600 0.014 0.000 1.336 164 S CA 0.492 58.703 58.200 0.019 0.000 1.037 164 S CB 0.415 63.617 63.200 0.002 0.000 0.853 164 S HN 0.898 nan 8.310 nan 0.000 0.523 165 E N 0.633 120.831 120.200 -0.004 0.000 2.150 165 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 165 E C 1.897 178.411 176.600 -0.142 0.000 0.985 165 E CA 1.143 57.515 56.400 -0.046 0.000 0.814 165 E CB -0.138 29.553 29.700 -0.015 0.000 0.752 165 E HN 0.880 nan 8.360 nan 0.000 0.466 166 E N 0.139 120.287 120.200 -0.088 0.000 2.031 166 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 166 E C 2.113 178.659 176.600 -0.090 0.000 0.994 166 E CA 1.577 57.921 56.400 -0.094 0.000 0.800 166 E CB 0.084 29.753 29.700 -0.052 0.000 0.752 166 E HN 0.189 nan 8.360 nan 0.000 0.447 167 V N 1.141 121.027 119.914 -0.046 0.000 2.295 167 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 167 V C 2.734 178.824 176.094 -0.006 0.000 1.049 167 V CA 1.704 63.993 62.300 -0.019 0.000 1.024 167 V CB -0.735 31.093 31.823 0.009 0.000 0.648 167 V HN 0.577 nan 8.190 nan 0.000 0.447 168 c N 0.978 119.576 118.600 -0.002 0.000 2.398 168 c HA -0.193 4.377 4.570 -0.000 0.000 0.276 168 c C 3.346 177.406 174.090 -0.050 0.000 1.222 168 c CA 1.847 58.211 56.329 0.058 0.000 1.746 168 c CB -1.069 41.481 42.510 0.067 0.000 2.039 168 c HN 0.792 nan 8.230 nan 0.000 0.470 169 S N 0.671 116.114 115.700 -0.428 0.000 2.345 169 S HA -0.148 4.322 4.470 -0.000 0.000 0.220 169 S C 1.806 176.335 174.600 -0.118 0.000 1.031 169 S CA 1.408 59.243 58.200 -0.609 0.000 0.996 169 S CB -0.604 62.102 63.200 -0.824 0.000 0.882 169 S HN 0.744 nan 8.310 nan 0.000 0.445 170 K N 1.182 121.527 120.400 -0.092 0.000 2.057 170 K HA 0.097 4.417 4.320 -0.000 0.000 0.207 170 K C 2.180 178.780 176.600 0.000 0.000 1.049 170 K CA 1.224 57.495 56.287 -0.027 0.000 0.931 170 K CB -0.494 31.985 32.500 -0.035 0.000 0.714 170 K HN 0.279 nan 8.250 nan 0.000 0.440 171 L N -0.187 121.038 121.223 0.003 0.000 2.201 171 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 171 L C 1.060 177.851 176.870 -0.133 0.000 1.105 171 L CA 1.180 55.986 54.840 -0.056 0.000 0.775 171 L CB 0.138 42.174 42.059 -0.038 0.000 0.913 171 L HN 0.215 nan 8.230 nan 0.000 0.440 172 Y N -1.454 118.893 120.300 0.079 0.000 2.636 172 Y HA 0.170 4.720 4.550 0.000 0.000 0.260 172 Y C 0.281 176.279 175.900 0.163 0.000 1.177 172 Y CA -1.073 57.118 58.100 0.152 0.000 1.209 172 Y CB 0.183 38.785 38.460 0.237 0.000 1.166 172 Y HN 0.017 nan 8.280 nan 0.000 0.531 173 D N 1.679 122.200 120.400 0.201 0.000 2.414 173 D HA 0.046 4.686 4.640 -0.000 0.000 0.242 173 D C -1.594 174.779 176.300 0.121 0.000 1.129 173 D CA -1.287 52.809 54.000 0.160 0.000 0.885 173 D CB 1.108 41.962 40.800 0.089 0.000 1.198 173 D HN 0.104 nan 8.370 nan 0.000 0.437 174 P HA 0.154 nan 4.420 nan 0.000 0.259 174 P C 0.737 178.123 177.300 0.142 0.000 1.530 174 P CA 0.074 63.245 63.100 0.120 0.000 1.022 174 P CB 0.245 31.988 31.700 0.072 0.000 1.514 175 L N -1.603 119.735 121.223 0.191 0.000 2.477 175 L HA 0.134 4.474 4.340 -0.000 0.000 0.220 175 L C 1.172 178.184 176.870 0.236 0.000 1.106 175 L CA -0.296 54.645 54.840 0.169 0.000 0.851 175 L CB -0.443 41.711 42.059 0.158 0.000 0.994 175 L HN 0.007 nan 8.230 nan 0.000 0.462 176 Y N 1.024 121.449 120.300 0.209 0.000 2.597 176 Y HA 0.046 4.596 4.550 0.000 0.000 0.336 176 Y C 0.043 176.058 175.900 0.191 0.000 1.216 176 Y CA 0.203 58.419 58.100 0.193 0.000 1.463 176 Y CB 0.240 38.801 38.460 0.168 0.000 1.303 176 Y HN 0.054 nan 8.280 nan 0.000 0.576 177 H N 5.542 124.072 119.070 -0.900 0.000 3.012 177 H HA 0.322 4.878 4.556 -0.000 0.000 0.367 177 H C -2.360 172.481 175.328 -0.812 0.000 1.211 177 H CA -2.219 53.472 56.048 -0.594 0.000 1.139 177 H CB 2.535 32.145 29.762 -0.253 0.000 1.838 177 H HN 0.337 nan 8.280 nan 0.000 0.550 178 P HA -0.113 nan 4.420 nan 0.000 0.225 178 P C 0.729 177.985 177.300 -0.072 0.000 1.148 178 P CA 1.544 64.465 63.100 -0.298 0.000 0.779 178 P CB 0.182 31.714 31.700 -0.280 0.000 0.780 179 S N -1.587 114.207 115.700 0.158 0.000 2.720 179 S HA 0.103 4.573 4.470 -0.000 0.000 0.222 179 S C 0.660 175.387 174.600 0.211 0.000 0.958 179 S CA -0.069 58.288 58.200 0.260 0.000 0.943 179 S CB -1.195 62.251 63.200 0.409 0.000 0.779 179 S HN 0.092 nan 8.310 nan 0.000 0.526 180 M N -0.579 119.062 119.600 0.070 0.000 2.683 180 M HA 0.837 5.317 4.480 -0.000 0.000 0.274 180 M C -1.489 174.900 176.300 0.147 0.000 1.272 180 M CA -1.296 54.017 55.300 0.022 0.000 0.833 180 M CB 1.621 34.159 32.600 -0.104 0.000 1.708 180 M HN 0.123 nan 8.290 nan 0.000 0.463 181 F N -1.512 118.485 119.950 0.077 0.000 2.688 181 F HA 0.791 5.318 4.527 -0.000 0.000 0.308 181 F C -1.695 174.182 175.800 0.127 0.000 1.117 181 F CA -1.290 56.801 58.000 0.152 0.000 0.976 181 F CB 0.569 39.644 39.000 0.125 0.000 1.291 181 F HN 0.795 nan 8.300 nan 0.000 0.439 182 c N 2.339 121.096 118.600 0.262 0.000 2.443 182 c HA 0.971 5.541 4.570 -0.000 0.000 0.369 182 c C 0.340 174.619 174.090 0.315 0.000 1.241 182 c CA 0.135 56.569 56.329 0.175 0.000 2.413 182 c CB 0.518 43.129 42.510 0.168 0.000 2.451 182 c HN 1.150 nan 8.230 nan 0.000 0.595 183 A N 1.500 124.484 122.820 0.273 0.000 2.540 183 A HA 0.833 5.153 4.320 -0.000 0.000 0.297 183 A C -0.048 177.648 177.584 0.187 0.000 1.056 183 A CA 0.494 52.656 52.037 0.208 0.000 0.700 183 A CB 0.759 19.793 19.000 0.057 0.000 1.280 183 A HN 2.508 nan 8.150 nan 0.000 0.398 184 G N 0.945 109.817 108.800 0.120 0.000 2.475 184 G HA2 0.497 4.457 3.960 -0.000 0.000 0.223 184 G HA3 0.497 4.457 3.960 -0.000 0.000 0.223 184 G C 1.343 176.299 174.900 0.093 0.000 1.201 184 G CA 1.165 46.327 45.100 0.103 0.000 0.962 184 G HN 2.962 nan 8.290 nan 0.000 0.586 185 G N 0.471 109.323 108.800 0.088 0.000 2.417 185 G HA2 0.254 4.214 3.960 -0.000 0.000 0.291 185 G HA3 0.254 4.214 3.960 -0.000 0.000 0.291 185 G C 0.742 175.674 174.900 0.054 0.000 1.094 185 G CA 1.445 46.589 45.100 0.074 0.000 1.146 185 G HN 2.736 nan 8.290 nan 0.000 0.519 186 D N -0.915 119.498 120.400 0.023 0.000 3.027 186 D HA -0.370 4.270 4.640 -0.000 0.000 0.224 186 D C 0.868 177.183 176.300 0.026 0.000 1.193 186 D CA 1.403 55.416 54.000 0.022 0.000 0.858 186 D CB -1.377 39.436 40.800 0.022 0.000 1.104 186 D HN 1.209 nan 8.370 nan 0.000 0.406 187 Q N -0.750 119.067 119.800 0.028 0.000 2.346 187 Q HA -0.251 4.089 4.340 -0.000 0.000 0.302 187 Q C -0.385 175.637 176.000 0.037 0.000 1.196 187 Q CA 1.337 57.159 55.803 0.032 0.000 0.929 187 Q CB -1.194 27.561 28.738 0.027 0.000 1.245 187 Q HN 0.584 nan 8.270 nan 0.000 0.502 188 K N 1.072 121.496 120.400 0.040 0.000 2.227 188 K HA 0.387 4.707 4.320 -0.000 0.000 0.280 188 K C -0.291 176.347 176.600 0.063 0.000 1.041 188 K CA -0.223 56.091 56.287 0.045 0.000 0.905 188 K CB 1.161 33.685 32.500 0.040 0.000 1.068 188 K HN 0.116 nan 8.250 nan 0.000 0.470 189 D N 0.153 120.594 120.400 0.068 0.000 2.792 189 D HA 0.251 4.891 4.640 -0.000 0.000 0.335 189 D C -0.995 175.357 176.300 0.086 0.000 1.353 189 D CA -0.384 53.670 54.000 0.090 0.000 0.839 189 D CB 1.293 42.137 40.800 0.074 0.000 1.396 189 D HN 0.299 nan 8.370 nan 0.000 0.479 190 S N -0.835 114.916 115.700 0.085 0.000 2.745 190 S HA 0.830 5.299 4.470 -0.000 0.000 0.292 190 S C -0.756 173.870 174.600 0.043 0.000 1.127 190 S CA -0.476 57.764 58.200 0.067 0.000 1.007 190 S CB 1.506 64.739 63.200 0.056 0.000 1.165 190 S HN 0.616 nan 8.310 nan 0.000 0.544 191 C N 0.235 119.564 119.300 0.048 0.000 3.295 191 C HA 0.397 4.857 4.460 -0.000 0.000 0.341 191 C C -1.368 173.667 174.990 0.074 0.000 1.418 191 C CA -1.074 57.977 59.018 0.055 0.000 1.240 191 C CB 0.725 28.499 27.740 0.056 0.000 1.562 191 C HN 0.989 nan 8.230 nan 0.000 0.457 192 N N 0.922 119.671 118.700 0.082 0.000 2.294 192 N HA 0.386 5.126 4.740 -0.000 0.000 0.263 192 N C 0.881 176.457 175.510 0.110 0.000 1.281 192 N CA 2.141 55.253 53.050 0.104 0.000 0.846 192 N CB 0.225 38.770 38.487 0.097 0.000 1.061 192 N HN 1.297 nan 8.380 nan 0.000 0.478 193 G N 1.358 110.234 108.800 0.127 0.000 2.201 193 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.212 193 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.212 193 G C 0.387 175.362 174.900 0.124 0.000 0.994 193 G CA -0.013 45.163 45.100 0.126 0.000 0.644 193 G HN 0.591 nan 8.290 nan 0.000 0.508 194 D N 0.757 121.224 120.400 0.112 0.000 2.389 194 D HA 0.182 4.822 4.640 -0.000 0.000 0.206 194 D C 1.166 177.523 176.300 0.095 0.000 1.055 194 D CA 0.558 54.617 54.000 0.099 0.000 0.856 194 D CB 0.318 41.166 40.800 0.081 0.000 0.957 194 D HN 0.347 nan 8.370 nan 0.000 0.509 195 S N -0.083 115.684 115.700 0.111 0.000 2.573 195 S HA 0.252 4.722 4.470 -0.000 0.000 0.297 195 S C 1.609 176.237 174.600 0.047 0.000 1.280 195 S CA 0.823 59.098 58.200 0.125 0.000 1.061 195 S CB 0.882 64.196 63.200 0.190 0.000 0.812 195 S HN 0.483 nan 8.310 nan 0.000 0.500 196 G N 2.201 111.039 108.800 0.062 0.000 2.284 196 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.247 196 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.247 196 G C 0.533 175.482 174.900 0.083 0.000 1.012 196 G CA 0.078 45.203 45.100 0.041 0.000 0.618 196 G HN 1.241 nan 8.290 nan 0.000 0.521 197 G N 1.483 110.340 108.800 0.096 0.000 2.760 197 G HA2 0.412 4.372 3.960 -0.000 0.000 0.236 197 G HA3 0.412 4.372 3.960 -0.000 0.000 0.236 197 G C -1.579 173.407 174.900 0.144 0.000 1.243 197 G CA 0.467 45.633 45.100 0.109 0.000 0.850 197 G HN 0.524 nan 8.290 nan 0.000 0.595 198 P HA 0.365 nan 4.420 nan 0.000 0.287 198 P C -1.105 176.279 177.300 0.140 0.000 1.270 198 P CA -0.728 62.473 63.100 0.168 0.000 0.844 198 P CB 2.106 33.954 31.700 0.247 0.000 1.068 199 L N 3.654 124.938 121.223 0.102 0.000 2.388 199 L HA 0.395 4.735 4.340 -0.000 0.000 0.267 199 L C -0.905 175.978 176.870 0.022 0.000 0.995 199 L CA -0.664 54.188 54.840 0.020 0.000 0.864 199 L CB 0.349 42.350 42.059 -0.097 0.000 1.216 199 L HN 0.149 nan 8.230 nan 0.000 0.430 200 I N 3.747 124.331 120.570 0.022 0.000 2.396 200 I HA 0.222 4.392 4.170 -0.000 0.000 0.292 200 I C 0.102 176.213 176.117 -0.010 0.000 0.999 200 I CA -0.352 60.942 61.300 -0.010 0.000 1.310 200 I CB 1.283 39.289 38.000 0.010 0.000 1.404 200 I HN 0.601 nan 8.210 nan 0.000 0.496 201 c N 5.335 123.926 118.600 -0.015 0.000 2.582 201 c HA 0.157 4.727 4.570 -0.000 0.000 0.477 201 c C 0.264 174.348 174.090 -0.010 0.000 1.221 201 c CA -0.806 55.514 56.329 -0.014 0.000 1.572 201 c CB -2.450 40.044 42.510 -0.025 0.000 1.866 201 c HN 0.969 nan 8.230 nan 0.000 0.594 202 N N 0.917 119.608 118.700 -0.014 0.000 2.676 202 N HA 0.038 4.778 4.740 -0.000 0.000 0.290 202 N C 0.006 175.480 175.510 -0.060 0.000 1.109 202 N CA 1.110 54.148 53.050 -0.020 0.000 0.779 202 N CB -1.115 37.367 38.487 -0.007 0.000 0.947 202 N HN 1.066 nan 8.380 nan 0.000 0.566 209 L N 2.547 123.780 121.223 0.018 0.000 2.342 209 L HA 0.271 4.611 4.340 -0.000 0.000 0.285 209 L C 0.761 177.655 176.870 0.039 0.000 1.095 209 L CA 0.482 55.297 54.840 -0.041 0.000 0.843 209 L CB 0.920 42.936 42.059 -0.071 0.000 1.201 209 L HN 0.772 nan 8.230 nan 0.000 0.445 210 Q N 3.372 123.203 119.800 0.051 0.000 2.134 210 Q HA 0.363 4.703 4.340 -0.000 0.000 0.195 210 Q C 0.557 176.703 176.000 0.243 0.000 0.958 210 Q CA 1.029 56.873 55.803 0.068 0.000 0.840 210 Q CB 0.367 29.105 28.738 0.000 0.000 0.918 210 Q HN 0.837 nan 8.270 nan 0.000 0.467 211 G N -1.626 107.346 108.800 0.287 0.000 2.554 211 G HA2 0.522 4.482 3.960 -0.000 0.000 0.306 211 G HA3 0.522 4.482 3.960 -0.000 0.000 0.306 211 G C -1.914 173.125 174.900 0.233 0.000 1.320 211 G CA -0.846 44.456 45.100 0.338 0.000 0.800 211 G HN 0.079 nan 8.290 nan 0.000 0.481 212 L N 0.056 121.410 121.223 0.218 0.000 2.370 212 L HA 0.569 4.909 4.340 -0.000 0.000 0.266 212 L C 0.145 177.138 176.870 0.205 0.000 1.002 212 L CA -1.278 53.678 54.840 0.194 0.000 0.818 212 L CB 2.287 44.417 42.059 0.118 0.000 1.325 212 L HN 0.322 nan 8.230 nan 0.000 0.418 213 V N 1.271 121.294 119.914 0.183 0.000 2.540 213 V HA -0.009 4.111 4.120 -0.000 0.000 0.297 213 V C 0.733 176.793 176.094 -0.056 0.000 1.024 213 V CA 0.694 62.964 62.300 -0.049 0.000 1.105 213 V CB 0.906 32.747 31.823 0.029 0.000 0.938 213 V HN 0.962 nan 8.190 nan 0.000 0.482 214 S N 3.526 119.078 115.700 -0.246 0.000 3.066 214 S HA 0.518 4.988 4.470 -0.000 0.000 0.235 214 S C -0.042 174.580 174.600 0.035 0.000 0.995 214 S CA 0.306 58.488 58.200 -0.031 0.000 0.835 214 S CB 0.402 63.578 63.200 -0.039 0.000 0.814 214 S HN 0.775 nan 8.310 nan 0.000 0.594 215 F N -1.530 118.248 119.950 -0.287 0.000 3.052 215 F HA 0.754 5.281 4.527 -0.000 0.000 0.323 215 F C -0.558 175.137 175.800 -0.176 0.000 1.178 215 F CA -0.338 57.540 58.000 -0.204 0.000 0.892 215 F CB 0.912 39.804 39.000 -0.180 0.000 1.416 215 F HN 0.327 nan 8.300 nan 0.000 0.488 216 G N 0.737 109.652 108.800 0.192 0.000 2.429 216 G HA2 0.371 4.331 3.960 -0.000 0.000 0.300 216 G HA3 0.371 4.331 3.960 -0.000 0.000 0.300 216 G C -2.224 172.827 174.900 0.251 0.000 1.598 216 G CA -1.344 43.852 45.100 0.160 0.000 0.863 216 G HN 0.564 nan 8.290 nan 0.000 0.614 217 K N 1.144 121.704 120.400 0.266 0.000 2.315 217 K HA 0.388 4.708 4.320 -0.000 0.000 0.281 217 K C 0.885 177.541 176.600 0.093 0.000 1.086 217 K CA 0.268 56.643 56.287 0.147 0.000 1.042 217 K CB 0.663 33.194 32.500 0.053 0.000 0.949 217 K HN 0.831 nan 8.250 nan 0.000 0.450 218 A N 6.081 128.951 122.820 0.084 0.000 2.386 218 A HA 0.289 4.609 4.320 -0.000 0.000 0.248 218 A C -0.912 176.698 177.584 0.043 0.000 1.082 218 A CA -0.920 51.154 52.037 0.060 0.000 0.789 218 A CB -0.240 18.795 19.000 0.058 0.000 1.025 218 A HN 0.527 nan 8.150 nan 0.000 0.490 219 P HA 0.124 nan 4.420 nan 0.000 0.336 219 P C 1.102 178.428 177.300 0.043 0.000 1.435 219 P CA 0.664 63.788 63.100 0.039 0.000 0.860 219 P CB -0.405 31.314 31.700 0.032 0.000 2.095 220 G N -0.876 107.951 108.800 0.044 0.000 2.362 220 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.308 220 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.308 220 G C 0.503 175.425 174.900 0.036 0.000 0.986 220 G CA 0.939 46.064 45.100 0.041 0.000 0.739 220 G HN 0.783 nan 8.290 nan 0.000 0.517 221 Q N 0.163 119.985 119.800 0.037 0.000 2.300 221 Q HA 0.389 4.729 4.340 -0.000 0.000 0.262 221 Q C 0.733 176.750 176.000 0.029 0.000 1.109 221 Q CA -0.621 55.199 55.803 0.029 0.000 0.905 221 Q CB 0.516 29.270 28.738 0.026 0.000 1.280 221 Q HN 0.184 nan 8.270 nan 0.000 0.426 222 V N 4.127 124.055 119.914 0.024 0.000 2.752 222 V HA -0.003 4.117 4.120 -0.000 0.000 0.306 222 V C 1.479 177.585 176.094 0.019 0.000 1.099 222 V CA 1.667 63.981 62.300 0.023 0.000 1.240 222 V CB 0.463 32.297 31.823 0.018 0.000 0.887 222 V HN 1.154 nan 8.190 nan 0.000 0.499 223 G N 3.350 112.164 108.800 0.023 0.000 2.159 223 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.256 223 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.256 223 G C -0.068 174.843 174.900 0.017 0.000 0.977 223 G CA 0.010 45.121 45.100 0.017 0.000 0.652 223 G HN 1.123 nan 8.290 nan 0.000 0.531 224 V N 2.330 122.263 119.914 0.033 0.000 2.439 224 V HA 0.408 4.528 4.120 -0.000 0.000 0.277 224 V C -1.366 174.789 176.094 0.101 0.000 1.008 224 V CA -1.076 61.251 62.300 0.044 0.000 0.846 224 V CB 1.878 33.710 31.823 0.015 0.000 1.031 224 V HN 0.233 nan 8.190 nan 0.000 0.441 225 P HA 0.250 nan 4.420 nan 0.000 0.275 225 P C 0.190 177.575 177.300 0.141 0.000 1.270 225 P CA 0.158 63.352 63.100 0.157 0.000 0.791 225 P CB 1.130 32.932 31.700 0.171 0.000 1.089 226 G N -1.099 107.753 108.800 0.087 0.000 2.400 226 G HA2 0.513 4.473 3.960 -0.000 0.000 0.333 226 G HA3 0.513 4.473 3.960 -0.000 0.000 0.333 226 G C -0.879 173.785 174.900 -0.392 0.000 1.143 226 G CA -0.598 44.410 45.100 -0.152 0.000 0.914 226 G HN 0.316 nan 8.290 nan 0.000 0.480 227 V N 1.195 120.577 119.914 -0.885 0.000 2.481 227 V HA 0.492 4.612 4.120 -0.000 0.000 0.286 227 V C -0.830 174.582 176.094 -1.137 0.000 1.042 227 V CA -0.475 61.197 62.300 -1.047 0.000 0.928 227 V CB 0.539 31.288 31.823 -1.791 0.000 0.986 227 V HN 0.613 nan 8.190 nan 0.000 0.462 228 Y N 0.495 120.324 120.300 -0.784 0.000 2.576 228 Y HA 0.480 5.030 4.550 -0.000 0.000 0.346 228 Y C 0.665 176.217 175.900 -0.579 0.000 1.018 228 Y CA -1.003 56.679 58.100 -0.696 0.000 1.050 228 Y CB 1.703 39.627 38.460 -0.892 0.000 1.280 228 Y HN 0.508 nan 8.280 nan 0.000 0.474 229 T N 1.928 116.436 114.554 -0.077 0.000 2.834 229 T HA 0.019 4.369 4.350 -0.000 0.000 0.298 229 T C 0.206 175.093 174.700 0.311 0.000 0.966 229 T CA -0.352 61.798 62.100 0.083 0.000 1.141 229 T CB -0.101 68.801 68.868 0.057 0.000 0.905 229 T HN 0.359 nan 8.240 nan 0.000 0.535 230 N N 3.732 122.703 118.700 0.452 0.000 2.671 230 N HA 0.110 4.850 4.740 -0.000 0.000 0.274 230 N C 1.264 177.050 175.510 0.462 0.000 1.188 230 N CA -0.188 53.191 53.050 0.548 0.000 1.065 230 N CB -0.259 38.462 38.487 0.390 0.000 1.415 230 N HN 0.575 nan 8.380 nan 0.000 0.511 231 L N 0.430 121.915 121.223 0.436 0.000 2.261 231 L HA -0.246 4.093 4.340 -0.000 0.000 0.216 231 L C 2.448 179.481 176.870 0.271 0.000 1.114 231 L CA 0.801 55.901 54.840 0.432 0.000 0.777 231 L CB -0.651 41.569 42.059 0.268 0.000 0.910 231 L HN 0.600 nan 8.230 nan 0.000 0.440 232 c N -1.149 117.524 118.600 0.121 0.000 2.409 232 c HA -0.085 4.485 4.570 -0.000 0.000 0.288 232 c C 2.055 176.109 174.090 -0.061 0.000 1.395 232 c CA 0.058 56.389 56.329 0.003 0.000 1.792 232 c CB -0.790 41.686 42.510 -0.057 0.000 1.847 232 c HN 0.309 nan 8.230 nan 0.000 0.534 233 K N -0.080 120.219 120.400 -0.168 0.000 2.446 233 K HA 0.253 4.573 4.320 -0.000 0.000 0.203 233 K C 0.003 176.150 176.600 -0.755 0.000 1.027 233 K CA 0.212 56.211 56.287 -0.479 0.000 1.166 233 K CB -0.072 32.024 32.500 -0.673 0.000 0.869 233 K HN 0.670 nan 8.250 nan 0.000 0.504 234 F N -0.525 119.485 119.950 0.099 0.000 2.915 234 F HA 0.003 4.530 4.527 -0.000 0.000 0.347 234 F C 1.880 177.803 175.800 0.204 0.000 1.104 234 F CA -0.069 58.043 58.000 0.186 0.000 1.126 234 F CB -0.070 39.054 39.000 0.207 0.000 1.145 234 F HN -0.105 nan 8.300 nan 0.000 0.541 235 T N -1.591 113.097 114.554 0.223 0.000 2.653 235 T HA -0.333 4.017 4.350 -0.000 0.000 0.268 235 T C 1.771 176.545 174.700 0.124 0.000 1.035 235 T CA 2.111 64.295 62.100 0.140 0.000 1.154 235 T CB -0.406 68.494 68.868 0.054 0.000 0.862 235 T HN 0.438 nan 8.240 nan 0.000 0.441 236 E N -0.290 119.987 120.200 0.128 0.000 2.051 236 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 236 E C 1.901 178.584 176.600 0.139 0.000 0.991 236 E CA 1.231 57.692 56.400 0.102 0.000 0.799 236 E CB -0.339 29.418 29.700 0.095 0.000 0.748 236 E HN 0.761 nan 8.360 nan 0.000 0.449 237 W N 1.025 122.365 121.300 0.067 0.000 2.381 237 W HA -0.086 4.574 4.660 0.000 0.000 0.301 237 W C 1.756 178.257 176.519 -0.029 0.000 1.205 237 W CA 1.333 58.701 57.345 0.040 0.000 1.285 237 W CB -0.125 29.427 29.460 0.153 0.000 1.133 237 W HN 0.035 nan 8.180 nan 0.000 0.521 238 I N 0.555 121.228 120.570 0.172 0.000 2.454 238 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 238 I C 2.022 177.952 176.117 -0.310 0.000 1.156 238 I CA 1.388 62.622 61.300 -0.110 0.000 1.433 238 I CB -0.433 37.626 38.000 0.097 0.000 1.082 238 I HN 0.012 nan 8.210 nan 0.000 0.432 239 E N 1.044 121.127 120.200 -0.194 0.000 2.075 239 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 239 E C 1.971 178.411 176.600 -0.267 0.000 0.969 239 E CA 0.794 57.074 56.400 -0.201 0.000 0.815 239 E CB 0.019 29.665 29.700 -0.089 0.000 0.776 239 E HN 0.042 nan 8.360 nan 0.000 0.457 240 K N -0.112 120.143 120.400 -0.242 0.000 2.089 240 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 240 K C 1.863 178.247 176.600 -0.359 0.000 1.048 240 K CA 2.161 58.303 56.287 -0.242 0.000 0.926 240 K CB -0.716 31.663 32.500 -0.201 0.000 0.714 240 K HN 0.136 nan 8.250 nan 0.000 0.448 241 T N -0.104 114.089 114.554 -0.602 0.000 2.612 241 T HA -0.113 4.237 4.350 -0.000 0.000 0.259 241 T C 1.833 176.118 174.700 -0.692 0.000 1.065 241 T CA 1.629 63.296 62.100 -0.722 0.000 1.167 241 T CB -0.492 67.697 68.868 -1.130 0.000 0.863 241 T HN -0.012 nan 8.240 nan 0.000 0.407 242 V N 1.646 120.971 119.914 -0.981 0.000 2.233 242 V HA -0.287 3.833 4.120 -0.000 0.000 0.252 242 V C 2.620 178.550 176.094 -0.272 0.000 1.063 242 V CA 2.282 63.980 62.300 -1.005 0.000 1.032 242 V CB -0.810 30.472 31.823 -0.902 0.000 0.645 242 V HN 0.401 nan 8.190 nan 0.000 0.446 243 Q N 0.358 120.029 119.800 -0.215 0.000 1.891 243 Q HA -0.007 4.333 4.340 -0.000 0.000 0.214 243 Q C 1.263 177.235 176.000 -0.046 0.000 0.995 243 Q CA 1.817 57.574 55.803 -0.077 0.000 0.866 243 Q CB -0.693 27.999 28.738 -0.077 0.000 0.931 243 Q HN 0.695 nan 8.270 nan 0.000 0.422 244 A N 0.000 122.771 122.820 -0.082 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 244 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 244 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486