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 3pss_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIXDXCFEGV RFEQQDLEGE QFQGCRFIGC NFSWLDLAEC RFVDCSFYDR DATA SEQUENCE ESEQSCLLQG CDLREASFLR CDLTMADCSR SQCLGLELRD CQALGINFSR DATA SEQUENCE ASFANQITVX SYFCEAHLTG NNFSYANFEG CLLEQCELSG NRWQGANLFG DATA SEQUENCE ASLAGSDLSG SEFGQIDWAS VNLQGCDLRQ CDLPGLDLRR VNLDGVQINE DATA SEQUENCE DQQQALLEQI GLIVFP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.207 176.300 -0.155 0.000 1.140 1 M CA 0.000 55.204 55.300 -0.160 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.089 0.000 1.302 7 F N 3.810 123.708 119.950 -0.085 0.000 2.493 7 F HA 0.684 5.201 4.527 -0.017 0.000 0.329 7 F C 0.077 175.878 175.800 0.001 0.000 1.126 7 F CA -0.328 57.683 58.000 0.019 0.000 0.937 7 F CB 1.599 40.747 39.000 0.246 0.000 1.146 7 F HN 0.619 nan 8.300 nan 0.000 0.442 8 E N 1.212 121.479 120.200 0.113 0.000 2.275 8 E HA 0.496 4.836 4.350 -0.015 0.000 0.270 8 E C 0.467 177.067 176.600 -0.001 0.000 0.882 8 E CA -0.326 56.103 56.400 0.048 0.000 0.758 8 E CB 1.800 31.504 29.700 0.006 0.000 1.195 8 E HN 0.863 nan 8.360 nan 0.000 0.419 9 G N 2.487 111.280 108.800 -0.010 0.000 2.166 9 G HA2 -0.250 3.700 3.960 -0.015 0.000 0.260 9 G HA3 -0.250 3.700 3.960 -0.015 0.000 0.260 9 G C 0.068 174.904 174.900 -0.106 0.000 0.986 9 G CA 0.389 45.463 45.100 -0.043 0.000 0.683 9 G HN 0.416 nan 8.290 nan 0.000 0.527 10 V N 0.750 120.550 119.914 -0.190 0.000 2.432 10 V HA 0.468 4.579 4.120 -0.015 0.000 0.271 10 V C 0.931 176.710 176.094 -0.524 0.000 1.046 10 V CA -0.552 61.506 62.300 -0.404 0.000 0.945 10 V CB 1.373 32.807 31.823 -0.648 0.000 0.992 10 V HN 0.438 nan 8.190 nan 0.000 0.471 11 R N 5.433 125.724 120.500 -0.348 0.000 2.248 11 R HA 0.308 4.639 4.340 -0.015 0.000 0.337 11 R C -0.788 175.351 176.300 -0.268 0.000 1.106 11 R CA -0.192 55.766 56.100 -0.238 0.000 0.959 11 R CB -0.492 29.750 30.300 -0.098 0.000 1.075 11 R HN 0.412 nan 8.270 nan 0.000 0.480 12 F N 2.109 121.954 119.950 -0.174 0.000 2.459 12 F HA 0.195 4.712 4.527 -0.016 0.000 0.346 12 F C 1.034 176.814 175.800 -0.033 0.000 1.128 12 F CA 0.478 58.393 58.000 -0.142 0.000 1.268 12 F CB 0.755 39.584 39.000 -0.285 0.000 1.161 12 F HN 0.479 nan 8.300 nan 0.000 0.583 13 E N 0.327 120.661 120.200 0.223 0.000 2.249 13 E HA 0.179 4.519 4.350 -0.015 0.000 0.263 13 E C 0.295 176.999 176.600 0.174 0.000 0.950 13 E CA -0.802 55.695 56.400 0.161 0.000 0.827 13 E CB 1.352 31.120 29.700 0.113 0.000 1.220 13 E HN 0.453 nan 8.360 nan 0.000 0.411 14 Q N 0.995 120.877 119.800 0.137 0.000 2.135 14 Q HA -0.265 4.066 4.340 -0.015 0.000 0.204 14 Q C 2.327 178.398 176.000 0.118 0.000 0.981 14 Q CA 2.761 58.638 55.803 0.124 0.000 0.856 14 Q CB -0.481 28.318 28.738 0.101 0.000 0.902 14 Q HN 0.690 nan 8.270 nan 0.000 0.425 15 Q N 0.444 120.311 119.800 0.112 0.000 2.226 15 Q HA -0.163 4.168 4.340 -0.015 0.000 0.204 15 Q C 1.535 177.612 176.000 0.128 0.000 0.975 15 Q CA 1.720 57.585 55.803 0.103 0.000 0.866 15 Q CB -0.823 27.969 28.738 0.090 0.000 0.915 15 Q HN 0.616 nan 8.270 nan 0.000 0.440 16 D N -0.216 120.289 120.400 0.175 0.000 2.378 16 D HA -0.015 4.616 4.640 -0.015 0.000 0.222 16 D C 1.140 177.572 176.300 0.220 0.000 0.980 16 D CA 0.717 54.855 54.000 0.231 0.000 0.907 16 D CB 0.292 41.312 40.800 0.367 0.000 0.899 16 D HN 0.575 nan 8.370 nan 0.000 0.527 17 L N -0.174 121.152 121.223 0.172 0.000 2.906 17 L HA 0.203 4.534 4.340 -0.015 0.000 0.255 17 L C 1.910 178.844 176.870 0.106 0.000 1.166 17 L CA -0.105 54.848 54.840 0.188 0.000 0.977 17 L CB 0.344 42.494 42.059 0.153 0.000 1.313 17 L HN -0.165 nan 8.230 nan 0.000 0.549 18 E N 1.708 121.951 120.200 0.071 0.000 2.106 18 E HA -0.088 4.253 4.350 -0.015 0.000 0.192 18 E C 1.367 177.958 176.600 -0.014 0.000 0.984 18 E CA 0.630 57.049 56.400 0.031 0.000 0.806 18 E CB 0.141 29.861 29.700 0.033 0.000 0.750 18 E HN 0.420 nan 8.360 nan 0.000 0.458 19 G N 1.220 109.993 108.800 -0.044 0.000 2.778 19 G HA2 -0.073 3.878 3.960 -0.015 0.000 0.287 19 G HA3 -0.073 3.878 3.960 -0.015 0.000 0.287 19 G C 0.037 174.804 174.900 -0.221 0.000 0.747 19 G CA -0.217 44.800 45.100 -0.139 0.000 1.961 19 G HN 0.278 nan 8.290 nan 0.000 0.539 20 E N 0.732 120.847 120.200 -0.143 0.000 2.455 20 E HA -0.090 4.250 4.350 -0.015 0.000 0.202 20 E C 0.820 177.288 176.600 -0.221 0.000 1.045 20 E CA 0.723 57.048 56.400 -0.125 0.000 0.872 20 E CB 0.174 29.820 29.700 -0.090 0.000 0.792 20 E HN 0.627 nan 8.360 nan 0.000 0.542 21 Q N -0.110 119.483 119.800 -0.345 0.000 2.312 21 Q HA 0.457 4.788 4.340 -0.015 0.000 0.263 21 Q C -0.951 174.740 176.000 -0.517 0.000 0.995 21 Q CA -0.310 55.301 55.803 -0.319 0.000 0.853 21 Q CB 1.640 30.257 28.738 -0.201 0.000 1.300 21 Q HN -0.028 nan 8.270 nan 0.000 0.448 22 F N 0.943 120.773 119.950 -0.199 0.000 2.565 22 F HA 0.386 4.904 4.527 -0.016 0.000 0.313 22 F C -0.170 175.682 175.800 0.087 0.000 1.091 22 F CA -0.725 57.284 58.000 0.014 0.000 0.915 22 F CB 2.412 41.524 39.000 0.187 0.000 1.208 22 F HN 0.367 nan 8.300 nan 0.000 0.453 23 Q N 1.333 121.296 119.800 0.272 0.000 2.263 23 Q HA 0.485 4.816 4.340 -0.015 0.000 0.262 23 Q C 0.193 176.292 176.000 0.164 0.000 0.984 23 Q CA -0.070 55.847 55.803 0.190 0.000 0.813 23 Q CB 2.040 30.837 28.738 0.099 0.000 1.299 23 Q HN 1.055 nan 8.270 nan 0.000 0.428 24 G N 1.978 110.871 108.800 0.155 0.000 2.179 24 G HA2 -0.274 3.676 3.960 -0.015 0.000 0.257 24 G HA3 -0.274 3.676 3.960 -0.015 0.000 0.257 24 G C 0.020 174.956 174.900 0.060 0.000 1.010 24 G CA 0.248 45.406 45.100 0.096 0.000 0.736 24 G HN 0.659 nan 8.290 nan 0.000 0.513 25 C N -0.217 119.129 119.300 0.077 0.000 2.382 25 C HA 0.809 5.260 4.460 -0.015 0.000 0.363 25 C C 0.911 175.734 174.990 -0.278 0.000 1.213 25 C CA -0.724 58.242 59.018 -0.086 0.000 2.363 25 C CB 1.079 28.791 27.740 -0.046 0.000 2.397 25 C HN 0.540 nan 8.230 nan 0.000 0.573 26 R N 0.679 120.935 120.500 -0.406 0.000 2.480 26 R HA 0.536 4.867 4.340 -0.015 0.000 0.306 26 R C -1.837 174.173 176.300 -0.484 0.000 0.958 26 R CA -0.202 55.690 56.100 -0.346 0.000 0.861 26 R CB 1.237 31.448 30.300 -0.149 0.000 1.171 26 R HN 0.583 nan 8.270 nan 0.000 0.445 27 F N 3.892 123.836 119.950 -0.011 0.000 2.403 27 F HA 0.475 4.991 4.527 -0.018 0.000 0.355 27 F C 0.187 176.046 175.800 0.099 0.000 1.119 27 F CA -0.658 57.404 58.000 0.103 0.000 1.007 27 F CB 1.121 40.152 39.000 0.052 0.000 1.194 27 F HN 0.204 nan 8.300 nan 0.000 0.443 28 I N 2.856 123.558 120.570 0.220 0.000 2.354 28 I HA 0.421 4.582 4.170 -0.015 0.000 0.286 28 I C 0.760 176.944 176.117 0.111 0.000 1.007 28 I CA -0.686 60.685 61.300 0.118 0.000 1.167 28 I CB 1.396 39.419 38.000 0.038 0.000 1.320 28 I HN 0.868 nan 8.210 nan 0.000 0.458 29 G N 4.470 113.334 108.800 0.107 0.000 2.323 29 G HA2 -0.236 3.715 3.960 -0.015 0.000 0.292 29 G HA3 -0.236 3.715 3.960 -0.015 0.000 0.292 29 G C -0.032 174.912 174.900 0.074 0.000 1.040 29 G CA -0.301 44.845 45.100 0.077 0.000 0.942 29 G HN 0.609 nan 8.290 nan 0.000 0.506 30 C N 0.009 119.393 119.300 0.141 0.000 2.365 30 C HA 0.706 5.157 4.460 -0.015 0.000 0.349 30 C C 0.507 175.524 174.990 0.046 0.000 1.191 30 C CA -0.944 58.105 59.018 0.052 0.000 2.114 30 C CB 1.574 29.409 27.740 0.159 0.000 2.367 30 C HN 0.647 nan 8.230 nan 0.000 0.530 31 N N 0.792 119.442 118.700 -0.082 0.000 2.479 31 N HA 0.427 5.158 4.740 -0.015 0.000 0.261 31 N C -0.566 174.934 175.510 -0.016 0.000 0.979 31 N CA -0.532 52.524 53.050 0.011 0.000 0.930 31 N CB 0.423 38.920 38.487 0.016 0.000 1.172 31 N HN 0.516 nan 8.380 nan 0.000 0.499 32 F N 0.210 120.239 119.950 0.131 0.000 2.664 32 F HA 0.303 4.822 4.527 -0.014 0.000 0.303 32 F C 1.141 176.956 175.800 0.026 0.000 1.092 32 F CA -0.317 57.732 58.000 0.083 0.000 1.305 32 F CB 0.166 39.126 39.000 -0.067 0.000 1.054 32 F HN 0.210 nan 8.300 nan 0.000 0.565 33 S N -0.135 115.666 115.700 0.169 0.000 2.549 33 S HA -0.056 4.405 4.470 -0.015 0.000 0.286 33 S C -0.189 174.501 174.600 0.150 0.000 1.314 33 S CA -0.166 58.042 58.200 0.014 0.000 1.062 33 S CB -0.234 62.990 63.200 0.040 0.000 0.865 33 S HN 0.579 nan 8.310 nan 0.000 0.498 34 W N -0.385 120.947 121.300 0.054 0.000 3.520 34 W HA -0.211 4.441 4.660 -0.013 0.000 0.305 34 W C -0.229 176.323 176.519 0.055 0.000 1.150 34 W CA -0.220 57.150 57.345 0.042 0.000 0.656 34 W CB -2.203 27.275 29.460 0.031 0.000 2.198 34 W HN 0.426 nan 8.180 nan 0.000 1.417 35 L N 0.824 122.161 121.223 0.189 0.000 2.375 35 L HA 0.334 4.665 4.340 -0.015 0.000 0.268 35 L C 0.798 177.736 176.870 0.113 0.000 1.058 35 L CA -0.731 54.207 54.840 0.164 0.000 0.803 35 L CB 0.691 42.858 42.059 0.181 0.000 1.212 35 L HN -0.237 nan 8.230 nan 0.000 0.451 36 D N 2.240 122.703 120.400 0.105 0.000 2.422 36 D HA 0.163 4.793 4.640 -0.015 0.000 0.227 36 D C 0.118 176.462 176.300 0.073 0.000 1.190 36 D CA -0.159 53.888 54.000 0.078 0.000 0.905 36 D CB 0.980 41.824 40.800 0.073 0.000 1.034 36 D HN 0.202 nan 8.370 nan 0.000 0.507 37 L N 3.001 124.261 121.223 0.062 0.000 2.685 37 L HA 0.320 4.650 4.340 -0.015 0.000 0.233 37 L C 1.077 177.976 176.870 0.049 0.000 1.173 37 L CA -0.204 54.675 54.840 0.065 0.000 0.961 37 L CB -0.571 41.529 42.059 0.068 0.000 1.217 37 L HN 0.379 nan 8.230 nan 0.000 0.478 38 A N 0.162 123.008 122.820 0.043 0.000 2.567 38 A HA 0.144 4.455 4.320 -0.015 0.000 0.240 38 A C 1.119 178.715 177.584 0.021 0.000 1.053 38 A CA 0.314 52.374 52.037 0.038 0.000 0.755 38 A CB -0.289 18.734 19.000 0.038 0.000 0.978 38 A HN 0.619 nan 8.150 nan 0.000 0.507 39 E N -0.557 119.654 120.200 0.018 0.000 3.673 39 E HA -0.230 4.110 4.350 -0.015 0.000 0.309 39 E C 0.007 176.575 176.600 -0.053 0.000 0.819 39 E CA 0.820 57.216 56.400 -0.006 0.000 1.111 39 E CB -2.405 27.294 29.700 -0.001 0.000 1.561 39 E HN 0.746 nan 8.360 nan 0.000 0.450 40 C N 0.616 119.871 119.300 -0.075 0.000 2.676 40 C HA 0.369 4.820 4.460 -0.015 0.000 0.416 40 C C 0.913 175.711 174.990 -0.319 0.000 1.299 40 C CA -0.130 58.768 59.018 -0.200 0.000 2.048 40 C CB 0.166 27.784 27.740 -0.204 0.000 2.713 40 C HN 0.270 nan 8.230 nan 0.000 0.624 41 R N 1.380 121.612 120.500 -0.446 0.000 2.451 41 R HA 0.587 4.918 4.340 -0.015 0.000 0.307 41 R C -1.777 174.253 176.300 -0.450 0.000 0.965 41 R CA -0.127 55.776 56.100 -0.328 0.000 0.865 41 R CB 0.333 30.535 30.300 -0.163 0.000 1.174 41 R HN 0.590 nan 8.270 nan 0.000 0.455 42 F N 4.031 123.912 119.950 -0.116 0.000 2.477 42 F HA 0.513 5.030 4.527 -0.016 0.000 0.335 42 F C -0.482 175.390 175.800 0.121 0.000 1.130 42 F CA -0.960 57.074 58.000 0.058 0.000 0.948 42 F CB 2.070 41.086 39.000 0.026 0.000 1.154 42 F HN 0.058 nan 8.300 nan 0.000 0.439 43 V N 2.398 122.499 119.914 0.312 0.000 2.604 43 V HA 0.294 4.404 4.120 -0.015 0.000 0.305 43 V C -0.410 175.829 176.094 0.242 0.000 1.043 43 V CA -1.218 61.220 62.300 0.230 0.000 0.888 43 V CB 1.721 33.629 31.823 0.141 0.000 0.995 43 V HN 0.785 nan 8.190 nan 0.000 0.429 44 D N 1.587 122.115 120.400 0.212 0.000 2.692 44 D HA -0.187 4.444 4.640 -0.015 0.000 0.233 44 D C 0.005 176.426 176.300 0.203 0.000 1.172 44 D CA 0.706 54.814 54.000 0.179 0.000 0.636 44 D CB -0.616 40.259 40.800 0.125 0.000 1.028 44 D HN 0.581 nan 8.370 nan 0.000 0.419 45 C N 0.200 119.674 119.300 0.290 0.000 2.397 45 C HA 0.610 5.061 4.460 -0.015 0.000 0.343 45 C C 0.913 176.040 174.990 0.229 0.000 1.188 45 C CA -0.583 58.592 59.018 0.261 0.000 1.992 45 C CB 1.936 29.929 27.740 0.422 0.000 2.358 45 C HN 0.399 nan 8.230 nan 0.000 0.518 46 S N 0.211 115.960 115.700 0.081 0.000 2.451 46 S HA 0.656 5.116 4.470 -0.015 0.000 0.301 46 S C -0.434 174.201 174.600 0.057 0.000 1.116 46 S CA -0.440 57.845 58.200 0.141 0.000 1.093 46 S CB 0.215 63.478 63.200 0.105 0.000 1.017 46 S HN 0.579 nan 8.310 nan 0.000 0.482 47 F N 3.691 123.805 119.950 0.273 0.000 2.683 47 F HA 0.380 4.896 4.527 -0.019 0.000 0.306 47 F C -0.313 175.645 175.800 0.264 0.000 1.102 47 F CA -0.543 57.622 58.000 0.274 0.000 1.244 47 F CB 0.545 39.596 39.000 0.085 0.000 1.029 47 F HN 0.619 nan 8.300 nan 0.000 0.545 48 Y N 0.689 121.123 120.300 0.222 0.000 2.362 48 Y HA 0.374 4.916 4.550 -0.013 0.000 0.326 48 Y C -1.526 174.433 175.900 0.098 0.000 1.083 48 Y CA -1.706 56.478 58.100 0.140 0.000 1.073 48 Y CB 1.247 39.772 38.460 0.108 0.000 1.211 48 Y HN -0.011 nan 8.280 nan 0.000 0.433 49 D N 4.230 124.337 120.400 -0.489 0.000 2.274 49 D HA 0.435 5.066 4.640 -0.015 0.000 0.239 49 D C 1.054 177.004 176.300 -0.584 0.000 1.104 49 D CA 0.200 53.980 54.000 -0.367 0.000 0.840 49 D CB 1.234 41.906 40.800 -0.214 0.000 1.100 49 D HN 0.801 nan 8.370 nan 0.000 0.477 50 R N 3.012 123.360 120.500 -0.254 0.000 2.062 50 R HA -0.081 4.250 4.340 -0.015 0.000 0.229 50 R C 1.728 177.979 176.300 -0.081 0.000 1.128 50 R CA 1.730 57.771 56.100 -0.100 0.000 0.960 50 R CB -1.254 29.086 30.300 0.066 0.000 0.855 50 R HN 0.721 nan 8.270 nan 0.000 0.432 51 E N 0.313 120.472 120.200 -0.069 0.000 2.072 51 E HA -0.132 4.209 4.350 -0.015 0.000 0.191 51 E C 2.251 178.815 176.600 -0.061 0.000 0.985 51 E CA 1.456 57.829 56.400 -0.044 0.000 0.801 51 E CB -0.140 29.541 29.700 -0.033 0.000 0.750 51 E HN 0.531 nan 8.360 nan 0.000 0.452 52 S N -0.188 115.451 115.700 -0.102 0.000 2.387 52 S HA -0.148 4.313 4.470 -0.015 0.000 0.226 52 S C 0.594 175.121 174.600 -0.121 0.000 1.026 52 S CA 1.005 59.144 58.200 -0.102 0.000 0.972 52 S CB -0.082 63.050 63.200 -0.113 0.000 0.814 52 S HN 0.264 nan 8.310 nan 0.000 0.477 53 E N -0.136 119.927 120.200 -0.229 0.000 3.070 53 E HA -0.185 4.156 4.350 -0.015 0.000 0.285 53 E C -0.283 176.196 176.600 -0.202 0.000 0.972 53 E CA 0.340 56.606 56.400 -0.223 0.000 0.915 53 E CB -1.574 28.133 29.700 0.011 0.000 1.466 53 E HN 0.661 nan 8.360 nan 0.000 0.432 54 Q N 0.742 120.381 119.800 -0.269 0.000 2.293 54 Q HA 0.358 4.688 4.340 -0.015 0.000 0.251 54 Q C 0.194 176.158 176.000 -0.060 0.000 0.930 54 Q CA 0.230 55.968 55.803 -0.109 0.000 0.893 54 Q CB 1.293 29.988 28.738 -0.071 0.000 1.215 54 Q HN 0.255 nan 8.270 nan 0.000 0.425 55 S N 0.407 116.175 115.700 0.112 0.000 2.751 55 S HA 0.657 5.117 4.470 -0.015 0.000 0.310 55 S C -0.596 174.113 174.600 0.183 0.000 1.128 55 S CA -0.910 57.429 58.200 0.231 0.000 0.931 55 S CB 1.149 64.504 63.200 0.259 0.000 1.177 55 S HN 0.656 nan 8.310 nan 0.000 0.530 56 C N 0.735 120.162 119.300 0.211 0.000 2.399 56 C HA 0.676 5.127 4.460 -0.015 0.000 0.348 56 C C -0.283 174.780 174.990 0.122 0.000 1.183 56 C CA -0.829 58.330 59.018 0.235 0.000 2.023 56 C CB 0.404 28.409 27.740 0.441 0.000 2.361 56 C HN 0.758 nan 8.230 nan 0.000 0.521 57 L N 2.342 123.652 121.223 0.144 0.000 2.296 57 L HA 0.479 4.810 4.340 -0.015 0.000 0.286 57 L C -0.491 176.424 176.870 0.076 0.000 1.023 57 L CA -0.216 54.657 54.840 0.055 0.000 0.812 57 L CB 0.947 43.035 42.059 0.049 0.000 1.223 57 L HN 0.557 nan 8.230 nan 0.000 0.421 58 L N 3.218 124.384 121.223 -0.096 0.000 3.291 58 L HA 0.265 4.596 4.340 -0.015 0.000 0.307 58 L C 0.002 176.695 176.870 -0.295 0.000 1.303 58 L CA 0.021 54.761 54.840 -0.166 0.000 0.949 58 L CB 0.684 42.555 42.059 -0.313 0.000 1.375 58 L HN 0.570 nan 8.230 nan 0.000 0.596 59 Q N 0.356 119.956 119.800 -0.333 0.000 2.313 59 Q HA 0.411 4.742 4.340 -0.015 0.000 0.266 59 Q C 1.301 176.697 176.000 -1.007 0.000 0.989 59 Q CA 0.529 56.023 55.803 -0.515 0.000 0.890 59 Q CB 0.665 29.185 28.738 -0.364 0.000 1.200 59 Q HN 0.449 nan 8.270 nan 0.000 0.396 60 G N 1.790 110.011 108.800 -0.966 0.000 2.187 60 G HA2 -0.334 3.617 3.960 -0.015 0.000 0.261 60 G HA3 -0.334 3.617 3.960 -0.015 0.000 0.261 60 G C 0.201 174.694 174.900 -0.679 0.000 1.000 60 G CA -0.079 44.291 45.100 -1.217 0.000 0.718 60 G HN 0.702 nan 8.290 nan 0.000 0.519 61 C N 0.311 119.347 119.300 -0.440 0.000 2.703 61 C HA 0.370 4.820 4.460 -0.015 0.000 0.411 61 C C 0.965 175.885 174.990 -0.115 0.000 1.290 61 C CA -0.268 58.633 59.018 -0.194 0.000 2.054 61 C CB 0.900 28.548 27.740 -0.153 0.000 2.732 61 C HN 0.558 nan 8.230 nan 0.000 0.650 62 D N 1.738 122.119 120.400 -0.031 0.000 2.365 62 D HA 0.232 4.863 4.640 -0.015 0.000 0.237 62 D C 0.160 176.461 176.300 0.002 0.000 1.190 62 D CA 0.130 54.124 54.000 -0.010 0.000 0.867 62 D CB 0.274 41.090 40.800 0.026 0.000 1.050 62 D HN 0.483 nan 8.370 nan 0.000 0.491 63 L N 3.606 124.824 121.223 -0.008 0.000 2.965 63 L HA 0.272 4.603 4.340 -0.015 0.000 0.254 63 L C 0.932 177.842 176.870 0.066 0.000 1.220 63 L CA -0.350 54.518 54.840 0.047 0.000 1.023 63 L CB 0.119 42.211 42.059 0.055 0.000 1.355 63 L HN 0.061 nan 8.230 nan 0.000 0.545 64 R N 1.075 121.600 120.500 0.041 0.000 2.489 64 R HA 0.053 4.384 4.340 -0.015 0.000 0.287 64 R C 0.430 176.778 176.300 0.080 0.000 1.053 64 R CA 0.006 56.141 56.100 0.058 0.000 1.036 64 R CB 0.209 30.534 30.300 0.042 0.000 0.966 64 R HN 0.194 nan 8.270 nan 0.000 0.432 65 E N -0.714 119.552 120.200 0.111 0.000 3.253 65 E HA -0.284 4.057 4.350 -0.015 0.000 0.284 65 E C -0.406 176.244 176.600 0.084 0.000 0.958 65 E CA 0.713 57.176 56.400 0.104 0.000 0.917 65 E CB -0.694 29.053 29.700 0.078 0.000 1.466 65 E HN 0.763 nan 8.360 nan 0.000 0.455 66 A N 0.743 123.625 122.820 0.104 0.000 2.366 66 A HA 0.500 4.810 4.320 -0.015 0.000 0.249 66 A C 0.238 177.887 177.584 0.107 0.000 1.084 66 A CA 0.473 52.556 52.037 0.076 0.000 0.794 66 A CB 1.341 20.418 19.000 0.128 0.000 1.034 66 A HN 0.114 nan 8.150 nan 0.000 0.491 67 S N -0.082 115.598 115.700 -0.033 0.000 2.614 67 S HA 0.678 5.139 4.470 -0.015 0.000 0.288 67 S C -1.492 173.059 174.600 -0.081 0.000 1.137 67 S CA -0.470 57.755 58.200 0.043 0.000 0.992 67 S CB 0.157 63.372 63.200 0.024 0.000 1.026 67 S HN 0.459 nan 8.310 nan 0.000 0.486 68 F N 4.396 124.455 119.950 0.181 0.000 2.460 68 F HA 0.591 5.108 4.527 -0.017 0.000 0.341 68 F C -0.387 175.501 175.800 0.146 0.000 1.130 68 F CA -0.863 57.250 58.000 0.189 0.000 0.962 68 F CB 1.702 40.738 39.000 0.060 0.000 1.171 68 F HN 0.403 nan 8.300 nan 0.000 0.436 69 L N 4.741 126.138 121.223 0.290 0.000 2.333 69 L HA 0.582 4.912 4.340 -0.015 0.000 0.280 69 L C 0.450 177.434 176.870 0.191 0.000 1.004 69 L CA -0.540 54.417 54.840 0.195 0.000 0.820 69 L CB 1.167 43.309 42.059 0.138 0.000 1.247 69 L HN 0.641 nan 8.230 nan 0.000 0.416 70 R N 2.629 123.214 120.500 0.141 0.000 3.322 70 R HA -0.198 4.133 4.340 -0.015 0.000 0.253 70 R C -0.697 175.705 176.300 0.171 0.000 0.987 70 R CA 0.736 56.908 56.100 0.120 0.000 0.666 70 R CB -2.256 28.102 30.300 0.097 0.000 1.072 70 R HN 0.561 nan 8.270 nan 0.000 0.447 71 C N -0.045 119.384 119.300 0.215 0.000 2.366 71 C HA 0.242 4.693 4.460 -0.015 0.000 0.345 71 C C 0.755 175.874 174.990 0.215 0.000 1.209 71 C CA -0.884 58.314 59.018 0.300 0.000 2.050 71 C CB 1.466 29.488 27.740 0.471 0.000 2.359 71 C HN 0.323 nan 8.230 nan 0.000 0.527 72 D N 1.942 122.501 120.400 0.265 0.000 2.441 72 D HA 0.262 4.893 4.640 -0.015 0.000 0.221 72 D C 0.104 176.550 176.300 0.243 0.000 1.156 72 D CA -0.005 54.116 54.000 0.203 0.000 0.896 72 D CB 0.282 41.210 40.800 0.214 0.000 1.028 72 D HN 0.486 nan 8.370 nan 0.000 0.509 73 L N 2.876 124.134 121.223 0.058 0.000 2.848 73 L HA 0.159 4.490 4.340 -0.015 0.000 0.240 73 L C 0.779 177.587 176.870 -0.103 0.000 1.232 73 L CA -0.205 54.579 54.840 -0.095 0.000 1.031 73 L CB 0.037 41.889 42.059 -0.346 0.000 1.338 73 L HN 0.170 nan 8.230 nan 0.000 0.509 74 T N 2.087 116.587 114.554 -0.090 0.000 2.905 74 T HA -0.039 4.302 4.350 -0.015 0.000 0.299 74 T C 1.213 175.770 174.700 -0.238 0.000 1.024 74 T CA 0.264 62.194 62.100 -0.284 0.000 1.151 74 T CB 0.413 68.869 68.868 -0.687 0.000 0.987 74 T HN 0.310 nan 8.240 nan 0.000 0.535 75 M N -1.018 118.459 119.600 -0.204 0.000 2.835 75 M HA -0.217 4.254 4.480 -0.015 0.000 0.177 75 M C 0.648 176.890 176.300 -0.096 0.000 0.640 75 M CA 0.613 55.844 55.300 -0.115 0.000 0.635 75 M CB -2.785 29.793 32.600 -0.036 0.000 2.307 75 M HN 0.808 nan 8.290 nan 0.000 0.400 76 A N 1.211 123.934 122.820 -0.162 0.000 2.477 76 A HA 0.316 4.626 4.320 -0.015 0.000 0.246 76 A C 0.519 177.919 177.584 -0.307 0.000 1.078 76 A CA 0.243 52.146 52.037 -0.222 0.000 0.770 76 A CB 0.162 18.938 19.000 -0.373 0.000 1.011 76 A HN 0.323 nan 8.150 nan 0.000 0.494 77 D N 2.039 122.289 120.400 -0.249 0.000 2.428 77 D HA 0.294 4.925 4.640 -0.015 0.000 0.221 77 D C -0.058 176.028 176.300 -0.356 0.000 1.123 77 D CA -0.328 53.507 54.000 -0.275 0.000 0.869 77 D CB 0.220 40.924 40.800 -0.161 0.000 1.032 77 D HN 0.327 nan 8.370 nan 0.000 0.506 78 C N 3.071 122.060 119.300 -0.518 0.000 2.589 78 C HA 0.201 4.652 4.460 -0.015 0.000 0.307 78 C C 0.928 175.695 174.990 -0.370 0.000 1.328 78 C CA -0.569 58.142 59.018 -0.512 0.000 1.742 78 C CB -2.067 25.214 27.740 -0.765 0.000 2.037 78 C HN 0.618 nan 8.230 nan 0.000 0.592 79 S N 0.884 116.400 115.700 -0.306 0.000 2.560 79 S HA 0.328 4.788 4.470 -0.015 0.000 0.284 79 S C 0.714 175.181 174.600 -0.222 0.000 1.327 79 S CA 0.055 58.130 58.200 -0.208 0.000 1.055 79 S CB 0.233 63.343 63.200 -0.151 0.000 0.868 79 S HN 0.695 nan 8.310 nan 0.000 0.506 80 R N -0.950 119.455 120.500 -0.159 0.000 3.954 80 R HA -0.162 4.169 4.340 -0.015 0.000 0.422 80 R C 0.180 176.345 176.300 -0.225 0.000 1.091 80 R CA 1.065 57.069 56.100 -0.161 0.000 1.168 80 R CB -2.778 27.436 30.300 -0.144 0.000 1.752 80 R HN 1.003 nan 8.270 nan 0.000 0.547 81 S N 0.371 115.926 115.700 -0.241 0.000 2.601 81 S HA 0.304 4.765 4.470 -0.015 0.000 0.271 81 S C 0.178 174.650 174.600 -0.213 0.000 1.305 81 S CA -0.774 57.281 58.200 -0.242 0.000 1.022 81 S CB 1.613 64.677 63.200 -0.227 0.000 0.940 81 S HN 0.207 nan 8.310 nan 0.000 0.525 82 Q N 0.754 120.451 119.800 -0.172 0.000 2.337 82 Q HA 0.351 4.682 4.340 -0.015 0.000 0.255 82 Q C -0.618 175.270 176.000 -0.186 0.000 0.997 82 Q CA -0.587 55.116 55.803 -0.166 0.000 0.925 82 Q CB 0.730 29.416 28.738 -0.086 0.000 1.212 82 Q HN 0.802 nan 8.270 nan 0.000 0.436 83 C N 2.907 122.009 119.300 -0.331 0.000 3.115 83 C HA 0.235 4.686 4.460 -0.015 0.000 0.277 83 C C 0.542 175.449 174.990 -0.138 0.000 1.460 83 C CA -0.632 58.183 59.018 -0.338 0.000 1.789 83 C CB -0.591 26.635 27.740 -0.856 0.000 2.674 83 C HN 0.773 nan 8.230 nan 0.000 0.582 84 L N 2.008 123.190 121.223 -0.068 0.000 2.584 84 L HA 0.359 4.690 4.340 -0.015 0.000 0.272 84 L C 1.238 178.196 176.870 0.147 0.000 1.195 84 L CA 1.722 56.600 54.840 0.064 0.000 0.920 84 L CB 0.388 42.458 42.059 0.019 0.000 1.173 84 L HN 0.659 nan 8.230 nan 0.000 0.489 85 G N 3.788 112.725 108.800 0.229 0.000 2.162 85 G HA2 -0.328 3.623 3.960 -0.015 0.000 0.260 85 G HA3 -0.328 3.623 3.960 -0.015 0.000 0.260 85 G C -0.031 175.060 174.900 0.318 0.000 0.976 85 G CA 0.242 45.519 45.100 0.294 0.000 0.655 85 G HN 0.636 nan 8.290 nan 0.000 0.533 86 L N 1.072 122.465 121.223 0.283 0.000 2.525 86 L HA 0.537 4.868 4.340 -0.015 0.000 0.278 86 L C 0.473 177.552 176.870 0.349 0.000 1.218 86 L CA 0.442 55.460 54.840 0.297 0.000 0.878 86 L CB 0.756 42.987 42.059 0.287 0.000 1.127 86 L HN 0.338 nan 8.230 nan 0.000 0.492 87 E N 4.498 124.896 120.200 0.330 0.000 2.155 87 E HA 0.443 4.784 4.350 -0.015 0.000 0.264 87 E C -1.766 175.036 176.600 0.338 0.000 0.886 87 E CA -0.780 55.806 56.400 0.310 0.000 0.752 87 E CB 0.971 30.796 29.700 0.208 0.000 1.133 87 E HN 0.565 nan 8.360 nan 0.000 0.414 88 L N 5.241 126.640 121.223 0.293 0.000 2.319 88 L HA 0.466 4.796 4.340 -0.015 0.000 0.281 88 L C -0.490 176.473 176.870 0.155 0.000 1.005 88 L CA -0.301 54.690 54.840 0.250 0.000 0.828 88 L CB 1.434 43.644 42.059 0.252 0.000 1.227 88 L HN 0.482 nan 8.230 nan 0.000 0.415 89 R N 3.070 123.647 120.500 0.128 0.000 2.534 89 R HA 0.442 4.773 4.340 -0.015 0.000 0.301 89 R C -0.912 175.404 176.300 0.027 0.000 0.961 89 R CA -0.878 55.259 56.100 0.062 0.000 0.871 89 R CB 1.673 32.017 30.300 0.073 0.000 1.170 89 R HN 0.554 nan 8.270 nan 0.000 0.446 90 D N 0.606 120.984 120.400 -0.037 0.000 2.701 90 D HA -0.164 4.467 4.640 -0.015 0.000 0.235 90 D C -0.509 175.767 176.300 -0.041 0.000 1.155 90 D CA 0.816 54.785 54.000 -0.051 0.000 0.649 90 D CB -1.476 39.316 40.800 -0.012 0.000 1.050 90 D HN 0.435 nan 8.370 nan 0.000 0.425 91 C N 0.579 119.830 119.300 -0.081 0.000 2.370 91 C HA 0.378 4.829 4.460 -0.015 0.000 0.354 91 C C 0.996 175.913 174.990 -0.122 0.000 1.218 91 C CA -0.795 58.190 59.018 -0.055 0.000 2.154 91 C CB 1.420 29.140 27.740 -0.034 0.000 2.391 91 C HN 0.232 nan 8.230 nan 0.000 0.540 92 Q N 1.541 121.306 119.800 -0.059 0.000 2.307 92 Q HA 0.507 4.838 4.340 -0.015 0.000 0.259 92 Q C 0.013 175.968 176.000 -0.075 0.000 0.998 92 Q CA 0.218 55.978 55.803 -0.072 0.000 0.923 92 Q CB 0.732 29.458 28.738 -0.021 0.000 1.196 92 Q HN 0.816 nan 8.270 nan 0.000 0.416 93 A N 4.897 127.662 122.820 -0.091 0.000 2.585 93 A HA 0.231 4.542 4.320 -0.015 0.000 0.281 93 A C -0.650 176.958 177.584 0.039 0.000 0.945 93 A CA -0.566 51.464 52.037 -0.012 0.000 1.031 93 A CB -0.067 19.012 19.000 0.131 0.000 1.221 93 A HN 0.689 nan 8.150 nan 0.000 0.496 94 L N 0.968 122.175 121.223 -0.026 0.000 2.628 94 L HA 0.395 4.726 4.340 -0.015 0.000 0.274 94 L C 1.274 178.137 176.870 -0.012 0.000 1.209 94 L CA 2.281 57.128 54.840 0.011 0.000 0.930 94 L CB 0.207 42.249 42.059 -0.028 0.000 1.183 94 L HN 1.085 nan 8.230 nan 0.000 0.492 95 G N 4.143 112.985 108.800 0.069 0.000 2.168 95 G HA2 -0.345 3.606 3.960 -0.015 0.000 0.263 95 G HA3 -0.345 3.606 3.960 -0.015 0.000 0.263 95 G C 0.444 175.303 174.900 -0.069 0.000 0.977 95 G CA 0.286 45.398 45.100 0.021 0.000 0.659 95 G HN 0.823 nan 8.290 nan 0.000 0.533 96 I N 0.612 121.126 120.570 -0.094 0.000 2.775 96 I HA 0.229 4.390 4.170 -0.015 0.000 0.290 96 I C 0.179 176.063 176.117 -0.388 0.000 1.203 96 I CA -0.255 60.880 61.300 -0.275 0.000 1.433 96 I CB 0.442 38.280 38.000 -0.272 0.000 1.354 96 I HN 0.166 nan 8.210 nan 0.000 0.579 97 N N 6.859 125.245 118.700 -0.523 0.000 2.476 97 N HA 0.258 4.989 4.740 -0.015 0.000 0.257 97 N C -0.836 174.282 175.510 -0.654 0.000 0.970 97 N CA -0.289 52.495 53.050 -0.444 0.000 0.938 97 N CB 0.585 38.907 38.487 -0.274 0.000 1.144 97 N HN 0.421 nan 8.380 nan 0.000 0.500 98 F N 0.869 120.574 119.950 -0.408 0.000 2.708 98 F HA 0.286 4.802 4.527 -0.019 0.000 0.300 98 F C 1.344 177.022 175.800 -0.202 0.000 1.118 98 F CA -0.423 57.366 58.000 -0.350 0.000 1.307 98 F CB -0.009 38.703 39.000 -0.481 0.000 0.986 98 F HN 0.334 nan 8.300 nan 0.000 0.522 99 S N 1.295 116.970 115.700 -0.041 0.000 2.575 99 S HA 0.029 4.490 4.470 -0.015 0.000 0.295 99 S C 1.267 175.864 174.600 -0.005 0.000 1.267 99 S CA 0.129 58.327 58.200 -0.004 0.000 1.074 99 S CB -0.002 63.183 63.200 -0.026 0.000 0.829 99 S HN 0.630 nan 8.310 nan 0.000 0.497 100 R N 0.379 120.892 120.500 0.021 0.000 4.000 100 R HA -0.223 4.107 4.340 -0.015 0.000 0.362 100 R C 0.370 176.654 176.300 -0.027 0.000 1.183 100 R CA 0.835 56.937 56.100 0.004 0.000 1.011 100 R CB -2.538 27.760 30.300 -0.004 0.000 1.501 100 R HN 0.733 nan 8.270 nan 0.000 0.553 101 A N 1.000 123.808 122.820 -0.020 0.000 2.371 101 A HA 0.493 4.804 4.320 -0.015 0.000 0.257 101 A C 0.390 177.861 177.584 -0.190 0.000 1.089 101 A CA 0.183 52.147 52.037 -0.122 0.000 0.794 101 A CB 1.209 20.166 19.000 -0.071 0.000 1.029 101 A HN 0.182 nan 8.150 nan 0.000 0.488 102 S N 0.465 115.976 115.700 -0.314 0.000 2.437 102 S HA 0.623 5.084 4.470 -0.015 0.000 0.305 102 S C -0.591 173.734 174.600 -0.457 0.000 1.109 102 S CA -0.494 57.555 58.200 -0.252 0.000 1.099 102 S CB -0.064 63.045 63.200 -0.151 0.000 1.004 102 S HN 0.475 nan 8.310 nan 0.000 0.475 103 F N 3.045 122.958 119.950 -0.063 0.000 2.668 103 F HA 0.525 5.044 4.527 -0.014 0.000 0.301 103 F C 0.848 176.606 175.800 -0.069 0.000 1.106 103 F CA -0.236 57.727 58.000 -0.061 0.000 1.289 103 F CB 0.532 39.493 39.000 -0.065 0.000 1.006 103 F HN 0.646 nan 8.300 nan 0.000 0.535 104 A N 0.334 123.159 122.820 0.009 0.000 2.401 104 A HA 0.578 4.889 4.320 -0.015 0.000 0.310 104 A C -0.814 176.643 177.584 -0.213 0.000 1.075 104 A CA -0.680 51.309 52.037 -0.080 0.000 0.746 104 A CB 1.005 19.984 19.000 -0.035 0.000 1.277 104 A HN 0.028 nan 8.150 nan 0.000 0.425 105 N N 1.525 119.965 118.700 -0.433 0.000 2.699 105 N HA 0.220 4.951 4.740 -0.015 0.000 0.232 105 N C -1.028 174.363 175.510 -0.199 0.000 1.027 105 N CA 0.136 52.936 53.050 -0.417 0.000 0.920 105 N CB 0.731 38.737 38.487 -0.802 0.000 1.148 105 N HN 0.688 nan 8.380 nan 0.000 0.509 106 Q N 5.326 125.067 119.800 -0.099 0.000 2.695 106 Q HA 0.258 4.589 4.340 -0.015 0.000 0.246 106 Q C 0.394 176.369 176.000 -0.042 0.000 0.961 106 Q CA -0.515 55.262 55.803 -0.044 0.000 0.708 106 Q CB 0.708 29.340 28.738 -0.177 0.000 1.282 106 Q HN 0.408 nan 8.270 nan 0.000 0.482 107 I N 0.837 121.408 120.570 0.002 0.000 2.277 107 I HA -0.020 4.141 4.170 -0.015 0.000 0.243 107 I C 1.415 177.533 176.117 0.002 0.000 1.094 107 I CA 1.294 62.595 61.300 0.003 0.000 1.393 107 I CB -0.691 37.321 38.000 0.021 0.000 1.078 107 I HN 0.592 nan 8.210 nan 0.000 0.417 108 T N -0.413 114.158 114.554 0.029 0.000 2.916 108 T HA 0.595 4.935 4.350 -0.015 0.000 0.292 108 T C 0.033 174.763 174.700 0.051 0.000 1.064 108 T CA -0.707 61.408 62.100 0.025 0.000 1.011 108 T CB 2.269 71.162 68.868 0.040 0.000 1.152 108 T HN 0.013 nan 8.240 nan 0.000 0.510 112 Y N 2.131 122.483 120.300 0.087 0.000 2.713 112 Y HA 0.860 5.400 4.550 -0.016 0.000 0.335 112 Y C -1.657 174.351 175.900 0.179 0.000 1.222 112 Y CA -1.536 56.608 58.100 0.075 0.000 1.061 112 Y CB 0.555 39.013 38.460 -0.003 0.000 1.314 112 Y HN 0.679 nan 8.280 nan 0.000 0.453 113 F N -0.840 119.186 119.950 0.126 0.000 2.645 113 F HA 0.876 5.393 4.527 -0.016 0.000 0.310 113 F C -1.640 174.268 175.800 0.180 0.000 1.102 113 F CA -1.523 56.507 58.000 0.051 0.000 0.952 113 F CB 1.165 40.160 39.000 -0.007 0.000 1.326 113 F HN 0.775 nan 8.300 nan 0.000 0.456 114 C N 1.100 120.565 119.300 0.275 0.000 2.470 114 C HA 0.825 5.276 4.460 -0.015 0.000 0.341 114 C C -0.663 174.487 174.990 0.266 0.000 1.190 114 C CA -0.529 58.596 59.018 0.180 0.000 1.904 114 C CB 1.437 29.273 27.740 0.159 0.000 2.354 114 C HN 0.935 nan 8.230 nan 0.000 0.509 115 E N 0.465 120.786 120.200 0.202 0.000 2.321 115 E HA 0.642 4.982 4.350 -0.015 0.000 0.281 115 E C -1.466 175.184 176.600 0.083 0.000 0.910 115 E CA -0.200 56.286 56.400 0.143 0.000 0.770 115 E CB 1.819 31.682 29.700 0.272 0.000 1.225 115 E HN 1.007 nan 8.360 nan 0.000 0.417 116 A N 3.804 126.528 122.820 -0.160 0.000 2.594 116 A HA 0.464 4.775 4.320 -0.015 0.000 0.296 116 A C -1.793 175.535 177.584 -0.426 0.000 1.056 116 A CA -0.709 51.249 52.037 -0.130 0.000 0.693 116 A CB 1.315 20.250 19.000 -0.107 0.000 1.278 116 A HN 0.669 nan 8.150 nan 0.000 0.408 117 H N 2.550 121.688 119.070 0.113 0.000 2.541 117 H HA 0.371 4.917 4.556 -0.017 0.000 0.246 117 H C -1.358 174.039 175.328 0.115 0.000 1.341 117 H CA -0.189 55.919 56.048 0.099 0.000 1.469 117 H CB 0.630 30.450 29.762 0.097 0.000 1.472 117 H HN 0.432 nan 8.280 nan 0.000 0.503 118 L N 3.290 124.606 121.223 0.155 0.000 2.313 118 L HA 0.302 4.632 4.340 -0.015 0.000 0.273 118 L C 0.183 177.124 176.870 0.119 0.000 1.028 118 L CA -0.507 54.448 54.840 0.192 0.000 0.871 118 L CB 1.050 43.275 42.059 0.277 0.000 1.242 118 L HN 0.395 nan 8.230 nan 0.000 0.434 119 T N -2.215 112.369 114.554 0.051 0.000 2.893 119 T HA 0.618 4.959 4.350 -0.015 0.000 0.293 119 T C 0.790 175.436 174.700 -0.090 0.000 1.027 119 T CA -0.038 62.057 62.100 -0.008 0.000 0.988 119 T CB 2.067 70.955 68.868 0.033 0.000 1.043 119 T HN 0.718 nan 8.240 nan 0.000 0.461 120 G N 2.268 110.988 108.800 -0.133 0.000 2.168 120 G HA2 -0.235 3.716 3.960 -0.015 0.000 0.257 120 G HA3 -0.235 3.716 3.960 -0.015 0.000 0.257 120 G C -0.044 174.696 174.900 -0.265 0.000 0.997 120 G CA -0.106 44.898 45.100 -0.160 0.000 0.708 120 G HN 0.954 nan 8.290 nan 0.000 0.520 121 N N 0.085 118.502 118.700 -0.471 0.000 2.492 121 N HA 0.328 5.059 4.740 -0.015 0.000 0.289 121 N C -0.492 174.562 175.510 -0.760 0.000 1.133 121 N CA -0.631 52.000 53.050 -0.699 0.000 0.961 121 N CB 0.940 38.690 38.487 -1.228 0.000 1.186 121 N HN 0.177 nan 8.380 nan 0.000 0.493 122 N N 1.130 119.493 118.700 -0.562 0.000 2.469 122 N HA 0.163 4.893 4.740 -0.015 0.000 0.239 122 N C -0.802 174.486 175.510 -0.370 0.000 1.053 122 N CA -0.194 52.615 53.050 -0.401 0.000 0.937 122 N CB -0.375 37.990 38.487 -0.204 0.000 1.163 122 N HN 0.440 nan 8.380 nan 0.000 0.509 123 F N 0.795 120.555 119.950 -0.316 0.000 2.713 123 F HA 0.224 4.751 4.527 0.000 0.000 0.294 123 F C 0.974 176.708 175.800 -0.109 0.000 1.152 123 F CA -0.706 57.157 58.000 -0.228 0.000 1.385 123 F CB 0.288 38.997 39.000 -0.484 0.000 0.981 123 F HN 0.242 nan 8.300 nan 0.000 0.514 124 S N 0.189 115.901 115.700 0.020 0.000 2.563 124 S HA -0.113 4.348 4.470 -0.015 0.000 0.294 124 S C 0.024 174.655 174.600 0.052 0.000 1.279 124 S CA 0.261 58.411 58.200 -0.083 0.000 1.069 124 S CB -0.327 62.810 63.200 -0.106 0.000 0.828 124 S HN 0.562 nan 8.310 nan 0.000 0.497 125 Y N -1.979 118.394 120.300 0.121 0.000 4.538 125 Y HA -0.341 4.200 4.550 -0.016 0.000 0.225 125 Y C 0.883 176.844 175.900 0.102 0.000 1.074 125 Y CA 0.271 58.427 58.100 0.094 0.000 1.942 125 Y CB -2.369 36.116 38.460 0.041 0.000 1.618 125 Y HN 0.784 nan 8.280 nan 0.000 0.642 126 A N 0.722 123.697 122.820 0.258 0.000 2.425 126 A HA 0.383 4.694 4.320 -0.015 0.000 0.242 126 A C 0.455 178.167 177.584 0.212 0.000 1.077 126 A CA 0.010 52.177 52.037 0.218 0.000 0.781 126 A CB 0.278 19.488 19.000 0.351 0.000 1.020 126 A HN 0.351 nan 8.150 nan 0.000 0.494 127 N N 0.950 119.672 118.700 0.036 0.000 2.527 127 N HA 0.393 5.124 4.740 -0.015 0.000 0.236 127 N C -1.119 174.371 175.510 -0.033 0.000 0.999 127 N CA -0.263 52.815 53.050 0.047 0.000 0.935 127 N CB -0.081 38.398 38.487 -0.013 0.000 1.132 127 N HN 0.467 nan 8.380 nan 0.000 0.511 128 F N 0.458 120.483 119.950 0.125 0.000 2.668 128 F HA 0.242 4.758 4.527 -0.018 0.000 0.301 128 F C 1.062 176.919 175.800 0.094 0.000 1.106 128 F CA -0.513 57.561 58.000 0.123 0.000 1.289 128 F CB 0.195 39.244 39.000 0.081 0.000 1.006 128 F HN 0.392 nan 8.300 nan 0.000 0.535 129 E N 0.722 121.057 120.200 0.225 0.000 2.694 129 E HA 0.159 4.499 4.350 -0.015 0.000 0.250 129 E C 1.383 178.076 176.600 0.155 0.000 0.963 129 E CA 1.040 57.555 56.400 0.192 0.000 0.949 129 E CB 0.177 29.980 29.700 0.171 0.000 0.911 129 E HN 0.604 nan 8.360 nan 0.000 0.500 130 G N 3.375 112.248 108.800 0.121 0.000 2.184 130 G HA2 -0.323 3.628 3.960 -0.015 0.000 0.264 130 G HA3 -0.323 3.628 3.960 -0.015 0.000 0.264 130 G C 0.256 175.201 174.900 0.076 0.000 0.975 130 G CA 0.093 45.238 45.100 0.074 0.000 0.642 130 G HN 0.648 nan 8.290 nan 0.000 0.536 131 C N 0.424 119.801 119.300 0.128 0.000 2.593 131 C HA 0.550 5.001 4.460 -0.015 0.000 0.409 131 C C 0.842 175.886 174.990 0.090 0.000 1.304 131 C CA -0.513 58.608 59.018 0.171 0.000 2.007 131 C CB 0.420 28.348 27.740 0.315 0.000 2.614 131 C HN 0.533 nan 8.230 nan 0.000 0.585 132 L N 4.972 126.254 121.223 0.098 0.000 2.259 132 L HA 0.481 4.812 4.340 -0.015 0.000 0.288 132 L C -0.369 176.538 176.870 0.062 0.000 1.051 132 L CA 0.422 55.289 54.840 0.046 0.000 0.824 132 L CB 0.011 42.075 42.059 0.008 0.000 1.206 132 L HN 0.644 nan 8.230 nan 0.000 0.429 133 L N 5.322 126.530 121.223 -0.025 0.000 2.594 133 L HA 0.401 4.731 4.340 -0.015 0.000 0.245 133 L C -0.316 176.518 176.870 -0.061 0.000 1.460 133 L CA -0.117 54.658 54.840 -0.109 0.000 0.865 133 L CB 0.645 42.528 42.059 -0.293 0.000 1.131 133 L HN 0.558 nan 8.230 nan 0.000 0.506 134 E N 0.979 121.193 120.200 0.024 0.000 2.216 134 E HA 0.329 4.670 4.350 -0.015 0.000 0.279 134 E C -0.288 176.330 176.600 0.030 0.000 0.997 134 E CA -0.537 55.885 56.400 0.037 0.000 0.817 134 E CB 0.943 30.709 29.700 0.109 0.000 1.096 134 E HN 0.214 nan 8.360 nan 0.000 0.393 135 Q N -0.072 119.730 119.800 0.002 0.000 2.468 135 Q HA -0.226 4.104 4.340 -0.015 0.000 0.289 135 Q C -0.880 175.113 176.000 -0.012 0.000 1.299 135 Q CA 0.135 55.936 55.803 -0.002 0.000 0.838 135 Q CB -1.873 26.869 28.738 0.005 0.000 1.195 135 Q HN 0.510 nan 8.270 nan 0.000 0.456 136 C N 0.219 119.495 119.300 -0.040 0.000 2.349 136 C HA 0.367 4.818 4.460 -0.015 0.000 0.361 136 C C 0.997 175.946 174.990 -0.069 0.000 1.189 136 C CA -0.638 58.329 59.018 -0.086 0.000 2.155 136 C CB 1.512 29.176 27.740 -0.128 0.000 2.336 136 C HN 0.421 nan 8.230 nan 0.000 0.540 137 E N 1.298 121.437 120.200 -0.101 0.000 1.941 137 E HA 0.276 4.617 4.350 -0.015 0.000 0.275 137 E C -0.626 175.986 176.600 0.020 0.000 1.113 137 E CA 0.105 56.498 56.400 -0.011 0.000 0.878 137 E CB 0.058 29.793 29.700 0.058 0.000 1.070 137 E HN 0.594 nan 8.360 nan 0.000 0.399 138 L N 3.827 125.080 121.223 0.050 0.000 3.288 138 L HA 0.171 4.502 4.340 -0.015 0.000 0.293 138 L C 0.270 177.236 176.870 0.160 0.000 1.294 138 L CA -0.374 54.540 54.840 0.122 0.000 1.006 138 L CB 0.485 42.618 42.059 0.123 0.000 1.407 138 L HN 0.323 nan 8.230 nan 0.000 0.592 139 S N -0.981 114.775 115.700 0.093 0.000 2.617 139 S HA 0.575 5.036 4.470 -0.015 0.000 0.269 139 S C 1.239 175.857 174.600 0.029 0.000 1.292 139 S CA 0.309 58.547 58.200 0.063 0.000 1.010 139 S CB 1.617 64.840 63.200 0.038 0.000 0.944 139 S HN 0.492 nan 8.310 nan 0.000 0.536 140 G N 1.464 110.264 108.800 -0.000 0.000 2.179 140 G HA2 -0.224 3.727 3.960 -0.015 0.000 0.257 140 G HA3 -0.224 3.727 3.960 -0.015 0.000 0.257 140 G C -0.117 174.713 174.900 -0.116 0.000 1.010 140 G CA 0.031 45.101 45.100 -0.051 0.000 0.736 140 G HN 0.777 nan 8.290 nan 0.000 0.513 141 N N -0.456 118.171 118.700 -0.122 0.000 2.482 141 N HA 0.492 5.223 4.740 -0.015 0.000 0.279 141 N C 0.221 175.505 175.510 -0.377 0.000 1.182 141 N CA -0.553 52.271 53.050 -0.377 0.000 0.969 141 N CB 1.128 39.237 38.487 -0.630 0.000 1.201 141 N HN 0.433 nan 8.380 nan 0.000 0.523 142 R N 0.365 120.574 120.500 -0.485 0.000 2.346 142 R HA 0.259 4.590 4.340 -0.015 0.000 0.311 142 R C -0.617 175.488 176.300 -0.325 0.000 0.983 142 R CA -0.437 55.496 56.100 -0.279 0.000 0.880 142 R CB 0.558 30.741 30.300 -0.194 0.000 1.100 142 R HN 0.631 nan 8.270 nan 0.000 0.453 143 W N 2.222 123.508 121.300 -0.023 0.000 2.653 143 W HA 0.208 4.862 4.660 -0.009 0.000 0.391 143 W C -0.126 176.371 176.519 -0.038 0.000 0.962 143 W CA -0.506 56.868 57.345 0.049 0.000 1.900 143 W CB 0.514 30.059 29.460 0.142 0.000 1.176 143 W HN 0.459 nan 8.180 nan 0.000 0.582 144 Q N 1.261 121.086 119.800 0.042 0.000 2.264 144 Q HA 0.299 4.630 4.340 -0.015 0.000 0.296 144 Q C 1.427 177.175 176.000 -0.419 0.000 1.103 144 Q CA 1.991 57.715 55.803 -0.132 0.000 0.967 144 Q CB 0.271 28.907 28.738 -0.170 0.000 1.090 144 Q HN 0.472 nan 8.270 nan 0.000 0.379 145 G N 2.492 111.121 108.800 -0.285 0.000 2.162 145 G HA2 -0.281 3.670 3.960 -0.015 0.000 0.260 145 G HA3 -0.281 3.670 3.960 -0.015 0.000 0.260 145 G C 0.251 175.108 174.900 -0.071 0.000 0.976 145 G CA 0.131 45.057 45.100 -0.290 0.000 0.655 145 G HN 1.126 nan 8.290 nan 0.000 0.533 146 A N -0.194 122.641 122.820 0.025 0.000 2.462 146 A HA 0.535 4.845 4.320 -0.015 0.000 0.243 146 A C 0.613 178.297 177.584 0.166 0.000 1.076 146 A CA 0.391 52.544 52.037 0.195 0.000 0.773 146 A CB 0.311 19.549 19.000 0.396 0.000 1.010 146 A HN 0.700 nan 8.150 nan 0.000 0.493 147 N N 1.679 120.500 118.700 0.202 0.000 2.402 147 N HA 0.238 4.968 4.740 -0.015 0.000 0.252 147 N C -0.459 175.174 175.510 0.206 0.000 1.118 147 N CA -0.285 52.868 53.050 0.171 0.000 0.945 147 N CB 0.428 39.006 38.487 0.152 0.000 1.147 147 N HN 0.369 nan 8.380 nan 0.000 0.495 148 L N 4.291 125.588 121.223 0.124 0.000 2.910 148 L HA 0.349 4.680 4.340 -0.015 0.000 0.252 148 L C -0.070 176.832 176.870 0.052 0.000 1.195 148 L CA -0.479 54.394 54.840 0.055 0.000 1.003 148 L CB -1.259 40.730 42.059 -0.116 0.000 1.328 148 L HN 0.436 nan 8.230 nan 0.000 0.540 149 F N 1.135 121.077 119.950 -0.012 0.000 2.557 149 F HA 0.393 4.910 4.527 -0.017 0.000 0.384 149 F C 1.576 177.372 175.800 -0.007 0.000 1.057 149 F CA 0.989 58.977 58.000 -0.020 0.000 1.169 149 F CB 0.378 39.372 39.000 -0.010 0.000 1.070 149 F HN 0.362 nan 8.300 nan 0.000 0.554 150 G N 3.699 112.177 108.800 -0.537 0.000 2.184 150 G HA2 -0.201 3.750 3.960 -0.015 0.000 0.264 150 G HA3 -0.201 3.750 3.960 -0.015 0.000 0.264 150 G C 0.276 175.091 174.900 -0.142 0.000 0.975 150 G CA 0.027 44.923 45.100 -0.340 0.000 0.642 150 G HN 1.235 nan 8.290 nan 0.000 0.536 151 A N -0.297 122.463 122.820 -0.101 0.000 2.386 151 A HA 0.754 5.065 4.320 -0.015 0.000 0.248 151 A C 0.688 178.212 177.584 -0.099 0.000 1.082 151 A CA 0.981 52.981 52.037 -0.061 0.000 0.789 151 A CB 0.990 19.963 19.000 -0.044 0.000 1.025 151 A HN 1.611 nan 8.150 nan 0.000 0.490 152 S N 0.863 116.517 115.700 -0.077 0.000 2.659 152 S HA 0.529 4.990 4.470 -0.015 0.000 0.312 152 S C -0.096 174.452 174.600 -0.086 0.000 1.114 152 S CA -0.640 57.513 58.200 -0.077 0.000 1.063 152 S CB 0.168 63.342 63.200 -0.043 0.000 0.996 152 S HN 0.571 nan 8.310 nan 0.000 0.478 153 L N 3.706 124.860 121.223 -0.115 0.000 2.818 153 L HA 0.445 4.776 4.340 -0.015 0.000 0.243 153 L C 1.115 177.938 176.870 -0.079 0.000 1.185 153 L CA -0.444 54.319 54.840 -0.128 0.000 0.988 153 L CB -0.164 41.776 42.059 -0.198 0.000 1.292 153 L HN 0.735 nan 8.230 nan 0.000 0.519 154 A N 0.305 123.096 122.820 -0.049 0.000 2.546 154 A HA 0.373 4.684 4.320 -0.015 0.000 0.243 154 A C 1.509 179.081 177.584 -0.020 0.000 1.063 154 A CA 0.927 52.946 52.037 -0.030 0.000 0.757 154 A CB -0.172 18.822 19.000 -0.010 0.000 0.991 154 A HN 0.664 nan 8.150 nan 0.000 0.503 155 G N 1.894 110.680 108.800 -0.023 0.000 2.179 155 G HA2 -0.235 3.716 3.960 -0.015 0.000 0.260 155 G HA3 -0.235 3.716 3.960 -0.015 0.000 0.260 155 G C 0.592 175.481 174.900 -0.017 0.000 0.977 155 G CA 0.550 45.639 45.100 -0.018 0.000 0.641 155 G HN 1.169 nan 8.290 nan 0.000 0.533 156 S N 0.386 116.072 115.700 -0.025 0.000 2.592 156 S HA 0.442 4.902 4.470 -0.015 0.000 0.271 156 S C -0.011 174.586 174.600 -0.005 0.000 1.326 156 S CA -0.046 58.140 58.200 -0.023 0.000 1.024 156 S CB 1.444 64.617 63.200 -0.045 0.000 0.921 156 S HN 0.402 nan 8.310 nan 0.000 0.527 157 D N 1.592 121.995 120.400 0.006 0.000 2.393 157 D HA 0.164 4.795 4.640 -0.015 0.000 0.232 157 D C -0.087 176.238 176.300 0.041 0.000 1.192 157 D CA -0.032 53.980 54.000 0.021 0.000 0.882 157 D CB 0.018 40.832 40.800 0.024 0.000 1.038 157 D HN 0.361 nan 8.370 nan 0.000 0.499 158 L N 2.742 123.997 121.223 0.053 0.000 2.818 158 L HA 0.120 4.451 4.340 -0.015 0.000 0.243 158 L C 0.763 177.665 176.870 0.055 0.000 1.185 158 L CA -0.326 54.565 54.840 0.085 0.000 0.988 158 L CB 0.022 42.169 42.059 0.148 0.000 1.292 158 L HN 0.314 nan 8.230 nan 0.000 0.519 159 S N -0.414 115.310 115.700 0.039 0.000 2.563 159 S HA 0.288 4.749 4.470 -0.015 0.000 0.284 159 S C 1.353 175.950 174.600 -0.004 0.000 1.331 159 S CA 0.207 58.419 58.200 0.020 0.000 1.047 159 S CB 0.990 64.200 63.200 0.017 0.000 0.859 159 S HN 0.533 nan 8.310 nan 0.000 0.514 160 G N 1.661 110.450 108.800 -0.019 0.000 2.160 160 G HA2 -0.249 3.702 3.960 -0.015 0.000 0.251 160 G HA3 -0.249 3.702 3.960 -0.015 0.000 0.251 160 G C 0.131 174.982 174.900 -0.082 0.000 1.008 160 G CA 0.164 45.242 45.100 -0.037 0.000 0.724 160 G HN 1.020 nan 8.290 nan 0.000 0.514 161 S N -0.039 115.562 115.700 -0.166 0.000 2.580 161 S HA 0.423 4.883 4.470 -0.015 0.000 0.274 161 S C 0.338 174.769 174.600 -0.282 0.000 1.329 161 S CA -0.209 57.794 58.200 -0.330 0.000 1.036 161 S CB 1.288 63.882 63.200 -1.010 0.000 0.919 161 S HN 0.425 nan 8.310 nan 0.000 0.515 162 E N 1.546 121.646 120.200 -0.167 0.000 2.070 162 E HA 0.222 4.563 4.350 -0.015 0.000 0.261 162 E C -0.500 176.136 176.600 0.061 0.000 0.926 162 E CA -0.159 56.215 56.400 -0.043 0.000 0.760 162 E CB 0.427 30.113 29.700 -0.023 0.000 1.133 162 E HN 0.512 nan 8.360 nan 0.000 0.420 163 F N 1.453 121.527 119.950 0.208 0.000 2.262 163 F HA 0.165 4.690 4.527 -0.003 0.000 0.292 163 F C 1.726 177.575 175.800 0.081 0.000 1.081 163 F CA 1.169 59.277 58.000 0.179 0.000 1.355 163 F CB -0.325 38.812 39.000 0.228 0.000 1.069 163 F HN 0.666 nan 8.300 nan 0.000 0.506 164 G N 0.172 109.148 108.800 0.294 0.000 2.645 164 G HA2 -0.306 3.645 3.960 -0.015 0.000 0.246 164 G HA3 -0.306 3.645 3.960 -0.015 0.000 0.246 164 G C -0.194 174.783 174.900 0.128 0.000 1.322 164 G CA -0.431 44.768 45.100 0.166 0.000 0.898 164 G HN 0.295 nan 8.290 nan 0.000 0.573 165 Q N 0.438 120.257 119.800 0.032 0.000 2.837 165 Q HA 0.342 4.672 4.340 -0.015 0.000 0.235 165 Q C 0.768 176.575 176.000 -0.323 0.000 1.348 165 Q CA -0.328 55.448 55.803 -0.045 0.000 0.990 165 Q CB 0.161 28.906 28.738 0.012 0.000 1.570 165 Q HN 0.388 nan 8.270 nan 0.000 0.575 166 I N 1.090 121.178 120.570 -0.803 0.000 2.779 166 I HA -0.038 4.123 4.170 -0.015 0.000 0.285 166 I C 0.660 176.089 176.117 -1.146 0.000 1.134 166 I CA -0.129 60.521 61.300 -1.084 0.000 1.398 166 I CB 0.750 37.751 38.000 -1.666 0.000 1.404 166 I HN 0.421 nan 8.210 nan 0.000 0.587 167 D N 4.842 124.877 120.400 -0.608 0.000 2.498 167 D HA 0.021 4.652 4.640 -0.015 0.000 0.229 167 D C 0.795 176.907 176.300 -0.314 0.000 1.188 167 D CA -0.068 53.722 54.000 -0.351 0.000 1.028 167 D CB 0.040 40.777 40.800 -0.104 0.000 1.087 167 D HN 0.317 nan 8.370 nan 0.000 0.510 168 W N 2.786 124.017 121.300 -0.115 0.000 2.363 168 W HA -0.070 4.578 4.660 -0.020 0.000 0.296 168 W C 2.319 178.752 176.519 -0.142 0.000 1.212 168 W CA 0.570 57.814 57.345 -0.169 0.000 1.260 168 W CB -0.287 29.073 29.460 -0.167 0.000 1.131 168 W HN 0.471 nan 8.180 nan 0.000 0.530 169 A N 0.227 123.114 122.820 0.112 0.000 2.172 169 A HA -0.102 4.209 4.320 -0.015 0.000 0.216 169 A C 1.821 179.376 177.584 -0.048 0.000 1.154 169 A CA 1.635 53.692 52.037 0.034 0.000 0.701 169 A CB -0.804 18.221 19.000 0.041 0.000 0.789 169 A HN 0.221 nan 8.150 nan 0.000 0.465 170 S N -1.677 113.966 115.700 -0.095 0.000 2.650 170 S HA 0.435 4.896 4.470 -0.015 0.000 0.240 170 S C -0.090 174.348 174.600 -0.270 0.000 1.007 170 S CA 0.125 58.179 58.200 -0.244 0.000 0.984 170 S CB -0.021 62.996 63.200 -0.304 0.000 0.910 170 S HN 0.556 nan 8.310 nan 0.000 0.509 171 V N 2.152 121.963 119.914 -0.171 0.000 2.588 171 V HA 0.545 4.656 4.120 -0.015 0.000 0.304 171 V C -1.312 174.708 176.094 -0.124 0.000 1.042 171 V CA -0.977 61.224 62.300 -0.166 0.000 0.877 171 V CB 1.815 33.525 31.823 -0.189 0.000 0.996 171 V HN 0.408 nan 8.190 nan 0.000 0.425 172 N N 5.421 124.050 118.700 -0.118 0.000 2.405 172 N HA 0.284 5.014 4.740 -0.015 0.000 0.260 172 N C 0.161 175.618 175.510 -0.089 0.000 1.152 172 N CA 0.211 53.208 53.050 -0.089 0.000 0.948 172 N CB 0.885 39.328 38.487 -0.072 0.000 1.111 172 N HN 0.774 nan 8.380 nan 0.000 0.485 173 L N 2.087 123.263 121.223 -0.079 0.000 2.858 173 L HA 0.211 4.542 4.340 -0.015 0.000 0.251 173 L C 0.605 177.436 176.870 -0.065 0.000 1.149 173 L CA -0.164 54.627 54.840 -0.082 0.000 0.955 173 L CB 0.096 42.099 42.059 -0.092 0.000 1.289 173 L HN 0.402 nan 8.230 nan 0.000 0.542 174 Q N 0.635 120.403 119.800 -0.053 0.000 2.315 174 Q HA 0.169 4.500 4.340 -0.015 0.000 0.289 174 Q C 1.288 177.266 176.000 -0.036 0.000 1.044 174 Q CA 0.962 56.739 55.803 -0.043 0.000 0.920 174 Q CB 0.418 29.135 28.738 -0.034 0.000 1.214 174 Q HN 0.387 nan 8.270 nan 0.000 0.392 175 G N 1.255 110.035 108.800 -0.034 0.000 2.184 175 G HA2 -0.319 3.631 3.960 -0.015 0.000 0.264 175 G HA3 -0.319 3.631 3.960 -0.015 0.000 0.264 175 G C 0.225 175.110 174.900 -0.025 0.000 0.975 175 G CA -0.071 45.013 45.100 -0.027 0.000 0.642 175 G HN 0.679 nan 8.290 nan 0.000 0.536 176 C N 0.996 120.278 119.300 -0.030 0.000 2.652 176 C HA 0.478 4.928 4.460 -0.015 0.000 0.412 176 C C 0.748 175.733 174.990 -0.009 0.000 1.294 176 C CA -0.379 58.627 59.018 -0.021 0.000 2.127 176 C CB 1.057 28.781 27.740 -0.027 0.000 2.691 176 C HN 0.511 nan 8.230 nan 0.000 0.615 177 D N 2.023 122.426 120.400 0.005 0.000 2.339 177 D HA 0.248 4.879 4.640 -0.015 0.000 0.241 177 D C 0.188 176.510 176.300 0.037 0.000 1.183 177 D CA 0.089 54.097 54.000 0.013 0.000 0.859 177 D CB 0.405 41.213 40.800 0.014 0.000 1.067 177 D HN 0.499 nan 8.370 nan 0.000 0.484 178 L N 3.490 124.733 121.223 0.033 0.000 2.910 178 L HA 0.283 4.614 4.340 -0.015 0.000 0.252 178 L C 1.066 177.965 176.870 0.048 0.000 1.195 178 L CA -0.418 54.465 54.840 0.072 0.000 1.003 178 L CB 0.128 42.213 42.059 0.045 0.000 1.328 178 L HN 0.075 nan 8.230 nan 0.000 0.540 179 R N 1.295 121.810 120.500 0.025 0.000 2.623 179 R HA 0.032 4.363 4.340 -0.015 0.000 0.271 179 R C 0.330 176.641 176.300 0.018 0.000 1.043 179 R CA 0.087 56.196 56.100 0.014 0.000 1.083 179 R CB 0.223 30.527 30.300 0.006 0.000 0.974 179 R HN 0.191 nan 8.270 nan 0.000 0.436 180 Q N -1.277 118.531 119.800 0.013 0.000 2.480 180 Q HA -0.223 4.108 4.340 -0.015 0.000 0.265 180 Q C -0.818 175.192 176.000 0.016 0.000 1.072 180 Q CA 0.874 56.683 55.803 0.010 0.000 1.018 180 Q CB -2.195 26.544 28.738 0.002 0.000 1.433 180 Q HN 0.599 nan 8.270 nan 0.000 0.513 181 C N 1.783 121.111 119.300 0.047 0.000 2.391 181 C HA 0.417 4.868 4.460 -0.015 0.000 0.339 181 C C 0.638 175.706 174.990 0.130 0.000 1.205 181 C CA -0.948 58.126 59.018 0.093 0.000 1.937 181 C CB 1.374 29.255 27.740 0.236 0.000 2.341 181 C HN 0.387 nan 8.230 nan 0.000 0.516 182 D N 1.898 122.405 120.400 0.180 0.000 2.308 182 D HA 0.243 4.874 4.640 -0.015 0.000 0.251 182 D C -0.623 175.853 176.300 0.294 0.000 1.127 182 D CA -0.104 54.010 54.000 0.191 0.000 0.876 182 D CB 0.880 41.787 40.800 0.178 0.000 1.176 182 D HN 0.528 nan 8.370 nan 0.000 0.446 183 L N 2.065 123.356 121.223 0.113 0.000 2.839 183 L HA 0.236 4.566 4.340 -0.015 0.000 0.259 183 L C -2.315 174.529 176.870 -0.043 0.000 1.369 183 L CA -1.631 53.142 54.840 -0.113 0.000 0.845 183 L CB 1.054 42.879 42.059 -0.389 0.000 1.181 183 L HN 0.168 nan 8.230 nan 0.000 0.529 184 P HA 0.132 nan 4.420 nan 0.000 0.271 184 P C 0.950 178.425 177.300 0.292 0.000 1.226 184 P CA 0.722 63.944 63.100 0.202 0.000 0.765 184 P CB 1.434 33.261 31.700 0.211 0.000 0.835 185 G N 2.027 110.912 108.800 0.141 0.000 2.162 185 G HA2 -0.266 3.685 3.960 -0.015 0.000 0.260 185 G HA3 -0.266 3.685 3.960 -0.015 0.000 0.260 185 G C -0.123 174.839 174.900 0.104 0.000 0.976 185 G CA -0.097 45.097 45.100 0.156 0.000 0.655 185 G HN 0.596 nan 8.290 nan 0.000 0.533 186 L N 1.786 122.888 121.223 -0.202 0.000 2.456 186 L HA 0.558 4.888 4.340 -0.015 0.000 0.277 186 L C -0.163 176.548 176.870 -0.265 0.000 1.124 186 L CA -0.725 53.765 54.840 -0.584 0.000 0.880 186 L CB 0.885 42.244 42.059 -1.167 0.000 1.192 186 L HN 0.181 nan 8.230 nan 0.000 0.463 187 D N 4.595 124.914 120.400 -0.135 0.000 2.392 187 D HA 0.129 4.760 4.640 -0.015 0.000 0.228 187 D C 1.135 177.385 176.300 -0.084 0.000 1.074 187 D CA -0.283 53.672 54.000 -0.076 0.000 0.838 187 D CB 1.008 41.799 40.800 -0.014 0.000 1.067 187 D HN 0.619 nan 8.370 nan 0.000 0.511 188 L N 3.308 124.475 121.223 -0.093 0.000 2.261 188 L HA -0.130 4.201 4.340 -0.015 0.000 0.216 188 L C 2.198 179.035 176.870 -0.055 0.000 1.114 188 L CA 0.933 55.722 54.840 -0.084 0.000 0.777 188 L CB -0.060 41.953 42.059 -0.077 0.000 0.910 188 L HN 0.281 nan 8.230 nan 0.000 0.440 189 R N -0.576 119.900 120.500 -0.039 0.000 2.236 189 R HA -0.013 4.318 4.340 -0.015 0.000 0.208 189 R C 1.956 178.245 176.300 -0.019 0.000 1.036 189 R CA 0.589 56.674 56.100 -0.025 0.000 1.001 189 R CB 0.020 30.309 30.300 -0.018 0.000 0.896 189 R HN 0.339 nan 8.270 nan 0.000 0.464 190 R N -0.473 120.016 120.500 -0.018 0.000 2.307 190 R HA 0.206 4.537 4.340 -0.015 0.000 0.200 190 R C -0.354 175.941 176.300 -0.008 0.000 0.893 190 R CA 0.186 56.283 56.100 -0.004 0.000 1.042 190 R CB 1.283 31.592 30.300 0.015 0.000 1.059 190 R HN -0.091 nan 8.270 nan 0.000 0.530 191 V N 2.127 122.024 119.914 -0.027 0.000 2.483 191 V HA 0.176 4.287 4.120 -0.015 0.000 0.297 191 V C -0.767 175.292 176.094 -0.057 0.000 1.027 191 V CA -1.198 61.081 62.300 -0.036 0.000 0.855 191 V CB 1.742 33.535 31.823 -0.050 0.000 0.995 191 V HN 0.104 nan 8.190 nan 0.000 0.424 192 N N 4.789 123.460 118.700 -0.050 0.000 2.401 192 N HA 0.298 5.029 4.740 -0.015 0.000 0.255 192 N C -0.047 175.426 175.510 -0.063 0.000 1.110 192 N CA -0.066 52.953 53.050 -0.051 0.000 0.949 192 N CB 1.082 39.545 38.487 -0.041 0.000 1.110 192 N HN 0.696 nan 8.380 nan 0.000 0.490 193 L N 1.868 123.049 121.223 -0.070 0.000 3.017 193 L HA 0.203 4.534 4.340 -0.015 0.000 0.255 193 L C 0.251 177.086 176.870 -0.059 0.000 1.247 193 L CA -0.505 54.288 54.840 -0.078 0.000 1.038 193 L CB -0.162 41.836 42.059 -0.103 0.000 1.380 193 L HN 0.395 nan 8.230 nan 0.000 0.548 194 D N 1.088 121.460 120.400 -0.048 0.000 2.487 194 D HA 0.183 4.814 4.640 -0.015 0.000 0.243 194 D C 1.390 177.669 176.300 -0.036 0.000 1.154 194 D CA 1.608 55.585 54.000 -0.038 0.000 0.876 194 D CB 0.917 41.698 40.800 -0.031 0.000 1.161 194 D HN 0.386 nan 8.370 nan 0.000 0.478 195 G N 2.398 111.178 108.800 -0.032 0.000 2.184 195 G HA2 -0.250 3.701 3.960 -0.015 0.000 0.264 195 G HA3 -0.250 3.701 3.960 -0.015 0.000 0.264 195 G C 0.437 175.318 174.900 -0.031 0.000 0.975 195 G CA 0.286 45.369 45.100 -0.028 0.000 0.642 195 G HN 0.605 nan 8.290 nan 0.000 0.536 196 V N 0.936 120.827 119.914 -0.039 0.000 2.637 196 V HA 0.382 4.492 4.120 -0.015 0.000 0.296 196 V C 0.681 176.755 176.094 -0.035 0.000 1.046 196 V CA 0.314 62.590 62.300 -0.041 0.000 1.066 196 V CB 1.449 33.236 31.823 -0.060 0.000 0.968 196 V HN 0.480 nan 8.190 nan 0.000 0.483 197 Q N 4.914 124.699 119.800 -0.026 0.000 2.257 197 Q HA 0.741 5.071 4.340 -0.015 0.000 0.255 197 Q C -0.393 175.595 176.000 -0.020 0.000 0.920 197 Q CA -0.087 55.704 55.803 -0.020 0.000 0.927 197 Q CB 1.674 30.405 28.738 -0.012 0.000 1.229 197 Q HN 0.750 nan 8.270 nan 0.000 0.433 198 I N -2.030 118.526 120.570 -0.024 0.000 3.074 198 I HA 0.612 4.773 4.170 -0.015 0.000 0.310 198 I C -0.824 175.282 176.117 -0.019 0.000 1.153 198 I CA -1.300 59.986 61.300 -0.024 0.000 0.993 198 I CB 2.230 40.206 38.000 -0.040 0.000 1.237 198 I HN 0.292 nan 8.210 nan 0.000 0.443 199 N N 1.738 120.429 118.700 -0.016 0.000 2.476 199 N HA 0.218 4.949 4.740 -0.015 0.000 0.275 199 N C 0.399 175.899 175.510 -0.017 0.000 1.190 199 N CA -0.450 52.593 53.050 -0.013 0.000 0.977 199 N CB 1.532 40.014 38.487 -0.008 0.000 1.200 199 N HN 0.723 nan 8.380 nan 0.000 0.515 200 E N 0.208 120.400 120.200 -0.014 0.000 2.118 200 E HA -0.223 4.118 4.350 -0.015 0.000 0.195 200 E C 0.589 177.180 176.600 -0.016 0.000 0.992 200 E CA 1.320 57.711 56.400 -0.014 0.000 0.804 200 E CB 0.015 29.709 29.700 -0.010 0.000 0.741 200 E HN 0.577 nan 8.360 nan 0.000 0.458 201 D N 0.176 120.567 120.400 -0.014 0.000 2.378 201 D HA -0.168 4.462 4.640 -0.015 0.000 0.222 201 D C 1.306 177.594 176.300 -0.019 0.000 0.980 201 D CA 0.786 54.777 54.000 -0.014 0.000 0.907 201 D CB -0.220 40.574 40.800 -0.010 0.000 0.899 201 D HN 0.228 nan 8.370 nan 0.000 0.527 202 Q N -0.481 119.305 119.800 -0.024 0.000 2.408 202 Q HA 0.096 4.427 4.340 -0.015 0.000 0.205 202 Q C 1.869 177.841 176.000 -0.046 0.000 0.919 202 Q CA 0.073 55.855 55.803 -0.034 0.000 0.932 202 Q CB 0.225 28.941 28.738 -0.037 0.000 1.058 202 Q HN 0.408 nan 8.270 nan 0.000 0.517 203 Q N 0.709 120.486 119.800 -0.039 0.000 2.046 203 Q HA -0.224 4.107 4.340 -0.015 0.000 0.200 203 Q C 1.994 177.967 176.000 -0.044 0.000 0.975 203 Q CA 1.311 57.088 55.803 -0.042 0.000 0.836 203 Q CB -0.020 28.700 28.738 -0.031 0.000 0.896 203 Q HN 0.364 nan 8.270 nan 0.000 0.428 204 Q N 0.316 120.093 119.800 -0.039 0.000 2.050 204 Q HA -0.184 4.146 4.340 -0.015 0.000 0.202 204 Q C 2.033 178.005 176.000 -0.047 0.000 0.980 204 Q CA 1.423 57.202 55.803 -0.041 0.000 0.840 204 Q CB -0.153 28.561 28.738 -0.041 0.000 0.898 204 Q HN 0.384 nan 8.270 nan 0.000 0.424 205 A N 0.564 123.355 122.820 -0.048 0.000 1.933 205 A HA -0.157 4.154 4.320 -0.015 0.000 0.218 205 A C 2.030 179.575 177.584 -0.064 0.000 1.175 205 A CA 1.183 53.190 52.037 -0.051 0.000 0.628 205 A CB -0.660 18.313 19.000 -0.045 0.000 0.814 205 A HN 0.448 nan 8.150 nan 0.000 0.444 206 L N -0.858 120.317 121.223 -0.079 0.000 2.017 206 L HA -0.163 4.168 4.340 -0.015 0.000 0.208 206 L C 2.509 179.336 176.870 -0.072 0.000 1.073 206 L CA 1.142 55.924 54.840 -0.097 0.000 0.745 206 L CB -0.471 41.522 42.059 -0.110 0.000 0.894 206 L HN 0.359 nan 8.230 nan 0.000 0.432 207 L N -0.848 120.341 121.223 -0.056 0.000 2.156 207 L HA -0.142 4.189 4.340 -0.015 0.000 0.208 207 L C 2.426 179.275 176.870 -0.036 0.000 1.095 207 L CA 0.923 55.739 54.840 -0.041 0.000 0.770 207 L CB -0.391 41.649 42.059 -0.031 0.000 0.914 207 L HN 0.260 nan 8.230 nan 0.000 0.439 208 E N -0.283 119.893 120.200 -0.040 0.000 2.150 208 E HA -0.272 4.069 4.350 -0.015 0.000 0.193 208 E C 2.088 178.669 176.600 -0.031 0.000 0.985 208 E CA 0.779 57.156 56.400 -0.037 0.000 0.814 208 E CB 0.049 29.722 29.700 -0.045 0.000 0.752 208 E HN 0.301 nan 8.360 nan 0.000 0.466 209 Q N 1.124 120.902 119.800 -0.037 0.000 2.135 209 Q HA -0.159 4.172 4.340 -0.015 0.000 0.204 209 Q C 1.902 177.888 176.000 -0.024 0.000 0.981 209 Q CA 1.400 57.184 55.803 -0.032 0.000 0.856 209 Q CB -0.203 28.506 28.738 -0.049 0.000 0.902 209 Q HN 0.532 nan 8.270 nan 0.000 0.425 210 I N -4.647 115.907 120.570 -0.027 0.000 3.810 210 I HA 0.431 4.592 4.170 -0.015 0.000 0.322 210 I C 0.967 177.077 176.117 -0.012 0.000 1.288 210 I CA 0.674 61.963 61.300 -0.020 0.000 1.143 210 I CB -0.102 37.883 38.000 -0.024 0.000 1.012 210 I HN 0.242 nan 8.210 nan 0.000 0.423 211 G N 1.517 110.310 108.800 -0.011 0.000 2.195 211 G HA2 -0.210 3.741 3.960 -0.015 0.000 0.224 211 G HA3 -0.210 3.741 3.960 -0.015 0.000 0.224 211 G C 0.063 174.964 174.900 0.001 0.000 0.990 211 G CA -0.104 44.993 45.100 -0.004 0.000 0.639 211 G HN 0.353 nan 8.290 nan 0.000 0.514 212 L N 0.960 122.182 121.223 -0.002 0.000 2.461 212 L HA 0.481 4.812 4.340 -0.015 0.000 0.272 212 L C 0.810 177.681 176.870 0.001 0.000 1.197 212 L CA -0.025 54.821 54.840 0.009 0.000 0.836 212 L CB 0.700 42.763 42.059 0.007 0.000 1.105 212 L HN 0.141 nan 8.230 nan 0.000 0.477 213 I N 2.979 123.567 120.570 0.030 0.000 2.354 213 I HA 0.256 4.417 4.170 -0.015 0.000 0.286 213 I C -0.644 175.472 176.117 -0.002 0.000 1.007 213 I CA -0.574 60.718 61.300 -0.013 0.000 1.167 213 I CB 1.540 39.580 38.000 0.067 0.000 1.320 213 I HN 0.163 nan 8.210 nan 0.000 0.458 214 V N 7.000 126.835 119.914 -0.133 0.000 2.370 214 V HA 0.401 4.511 4.120 -0.015 0.000 0.279 214 V C -0.221 175.743 176.094 -0.216 0.000 1.029 214 V CA -0.398 61.864 62.300 -0.063 0.000 0.870 214 V CB 0.938 32.733 31.823 -0.047 0.000 0.984 214 V HN 0.367 nan 8.190 nan 0.000 0.451 215 F N 3.669 123.615 119.950 -0.007 0.000 2.483 215 F HA 0.691 5.210 4.527 -0.014 0.000 0.329 215 F C -0.897 174.900 175.800 -0.006 0.000 1.064 215 F CA -1.990 56.007 58.000 -0.005 0.000 0.986 215 F CB 0.162 39.160 39.000 -0.005 0.000 1.218 215 F HN 0.383 nan 8.300 nan 0.000 0.484 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.158 63.100 0.096 0.000 0.800 216 P CB 0.000 31.750 31.700 0.083 0.000 0.726