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 1bwz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQFSKMHGLG NDFVVVDGVT QNVFFTPETI RRLANRHCGI GFDQLLIVEA DATA SEQUENCE PYDPELDFHY RIFNADGSEV SQcGNGARCF ARFVTLKGLT NKKDISVSTQ DATA SEQUENCE KGNMVLTVKD MNQIRVNMGE PIWEPAKIPF TANKFEKNYI LRTDIQTVLC DATA SEQUENCE GAVSMGNPHC VVQVDDIQTA NVEQLGPLLE SHERFPERVN AGFMQIINKE DATA SEQUENCE HIKLRVYERG AGETQAcGSG ACAAVAVGIM QGLLNNNVQV DLPGGSLMIE DATA SEQUENCE WNGVGHPLYM TGEATHIYDG FITL 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 0.000 176.356 176.300 0.094 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 Q N 4.118 124.124 119.800 0.342 0.000 2.222 2 Q HA 0.800 5.138 4.340 -0.003 0.000 0.252 2 Q C -1.427 174.779 176.000 0.344 0.000 0.926 2 Q CA -0.581 55.428 55.803 0.343 0.000 0.899 2 Q CB 1.946 30.873 28.738 0.316 0.000 1.250 2 Q HN 0.578 nan 8.270 nan 0.000 0.441 3 F N -1.804 118.249 119.950 0.172 0.000 2.754 3 F HA 0.803 5.328 4.527 -0.003 0.000 0.320 3 F C -1.276 174.595 175.800 0.119 0.000 1.156 3 F CA -1.152 56.912 58.000 0.106 0.000 0.950 3 F CB 1.567 40.571 39.000 0.006 0.000 1.388 3 F HN 0.460 nan 8.300 nan 0.000 0.485 4 S N 0.660 116.496 115.700 0.228 0.000 2.547 4 S HA 0.443 4.911 4.470 -0.003 0.000 0.281 4 S C -1.397 173.196 174.600 -0.012 0.000 1.118 4 S CA -0.978 57.282 58.200 0.100 0.000 0.947 4 S CB 1.821 65.263 63.200 0.403 0.000 1.053 4 S HN 0.560 nan 8.310 nan 0.000 0.482 5 K N 2.957 123.149 120.400 -0.346 0.000 2.183 5 K HA 0.638 4.956 4.320 -0.003 0.000 0.274 5 K C -0.711 175.747 176.600 -0.238 0.000 1.009 5 K CA -0.173 55.909 56.287 -0.341 0.000 0.888 5 K CB 0.930 33.012 32.500 -0.697 0.000 1.078 5 K HN 0.682 nan 8.250 nan 0.000 0.459 6 M N 1.977 121.566 119.600 -0.018 0.000 2.744 6 M HA 0.451 4.929 4.480 -0.003 0.000 0.283 6 M C -0.533 175.932 176.300 0.276 0.000 1.275 6 M CA -1.114 54.237 55.300 0.085 0.000 0.796 6 M CB 2.326 34.958 32.600 0.053 0.000 1.739 6 M HN 0.658 nan 8.290 nan 0.000 0.454 7 H N -1.257 117.906 119.070 0.156 0.000 3.064 7 H HA 0.807 5.360 4.556 -0.004 0.000 0.352 7 H C -1.911 173.539 175.328 0.203 0.000 1.260 7 H CA -0.674 55.511 56.048 0.228 0.000 1.160 7 H CB 1.967 31.795 29.762 0.110 0.000 1.879 7 H HN 0.939 nan 8.280 nan 0.000 0.544 8 G N 1.683 110.617 108.800 0.224 0.000 2.752 8 G HA2 0.413 4.371 3.960 -0.003 0.000 0.298 8 G HA3 0.413 4.371 3.960 -0.003 0.000 0.298 8 G C -0.221 174.794 174.900 0.192 0.000 1.434 8 G CA -0.625 44.526 45.100 0.085 0.000 1.004 8 G HN 0.814 nan 8.290 nan 0.000 0.560 9 L N 0.585 121.881 121.223 0.123 0.000 3.678 9 L HA -0.290 4.048 4.340 -0.003 0.000 0.425 9 L C 1.857 178.795 176.870 0.112 0.000 1.240 9 L CA 0.996 55.903 54.840 0.111 0.000 0.876 9 L CB -1.249 40.872 42.059 0.104 0.000 1.766 9 L HN 2.238 nan 8.230 nan 0.000 0.917 10 G N -1.480 107.404 108.800 0.139 0.000 2.245 10 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.264 10 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.264 10 G C 0.293 175.220 174.900 0.046 0.000 0.985 10 G CA 0.578 45.733 45.100 0.091 0.000 0.625 10 G HN 0.462 nan 8.290 nan 0.000 0.536 11 N N 2.011 120.739 118.700 0.046 0.000 2.419 11 N HA 0.451 5.188 4.740 -0.003 0.000 0.277 11 N C -1.065 174.341 175.510 -0.174 0.000 1.006 11 N CA -0.112 52.845 53.050 -0.155 0.000 0.923 11 N CB 1.424 39.725 38.487 -0.311 0.000 1.140 11 N HN 0.508 nan 8.380 nan 0.000 0.488 12 D N 1.615 121.878 120.400 -0.229 0.000 2.193 12 D HA 0.377 5.015 4.640 -0.003 0.000 0.244 12 D C -0.477 175.685 176.300 -0.230 0.000 1.064 12 D CA -0.184 53.790 54.000 -0.043 0.000 0.845 12 D CB 0.581 41.393 40.800 0.021 0.000 1.148 12 D HN 0.135 nan 8.370 nan 0.000 0.464 13 F N 0.330 120.285 119.950 0.009 0.000 2.594 13 F HA 0.552 5.077 4.527 -0.003 0.000 0.335 13 F C 0.242 175.929 175.800 -0.188 0.000 1.058 13 F CA -1.433 56.515 58.000 -0.087 0.000 0.981 13 F CB 1.768 40.694 39.000 -0.123 0.000 1.289 13 F HN 0.071 nan 8.300 nan 0.000 0.490 14 V N 2.656 122.461 119.914 -0.182 0.000 2.340 14 V HA 0.324 4.442 4.120 -0.003 0.000 0.277 14 V C -0.727 175.173 176.094 -0.323 0.000 1.017 14 V CA -0.692 61.408 62.300 -0.333 0.000 0.820 14 V CB 1.194 32.550 31.823 -0.777 0.000 1.028 14 V HN 0.537 nan 8.190 nan 0.000 0.436 15 V N 5.606 125.355 119.914 -0.275 0.000 2.583 15 V HA 0.489 4.607 4.120 -0.003 0.000 0.287 15 V C 0.078 175.901 176.094 -0.453 0.000 1.051 15 V CA -0.337 61.664 62.300 -0.499 0.000 1.010 15 V CB 1.612 32.894 31.823 -0.901 0.000 0.988 15 V HN 0.499 nan 8.190 nan 0.000 0.478 16 V N 2.881 122.580 119.914 -0.359 0.000 2.656 16 V HA 0.331 4.449 4.120 -0.003 0.000 0.307 16 V C -0.454 175.646 176.094 0.010 0.000 1.051 16 V CA -0.693 61.569 62.300 -0.064 0.000 0.893 16 V CB 2.090 33.983 31.823 0.118 0.000 0.999 16 V HN 0.961 nan 8.190 nan 0.000 0.426 17 D N 3.374 123.911 120.400 0.229 0.000 2.435 17 D HA 0.258 4.896 4.640 -0.003 0.000 0.230 17 D C 1.166 177.616 176.300 0.250 0.000 1.215 17 D CA 0.214 54.409 54.000 0.326 0.000 0.947 17 D CB 0.986 42.023 40.800 0.394 0.000 1.048 17 D HN 0.663 nan 8.370 nan 0.000 0.512 18 G N 2.030 110.975 108.800 0.242 0.000 3.026 18 G HA2 -0.037 3.921 3.960 -0.003 0.000 0.208 18 G HA3 -0.037 3.921 3.960 -0.003 0.000 0.208 18 G C 1.309 176.349 174.900 0.234 0.000 1.169 18 G CA -0.065 45.172 45.100 0.229 0.000 0.788 18 G HN 0.456 nan 8.290 nan 0.000 0.533 19 V N 0.791 120.858 119.914 0.255 0.000 2.649 19 V HA -0.031 4.087 4.120 -0.003 0.000 0.248 19 V C 2.722 178.921 176.094 0.175 0.000 1.054 19 V CA 2.185 64.630 62.300 0.242 0.000 1.073 19 V CB 0.179 32.198 31.823 0.326 0.000 0.699 19 V HN 0.567 nan 8.190 nan 0.000 0.463 20 T N -2.877 111.778 114.554 0.167 0.000 3.084 20 T HA 0.293 4.641 4.350 -0.003 0.000 0.270 20 T C 0.330 175.105 174.700 0.125 0.000 1.008 20 T CA -0.236 61.941 62.100 0.129 0.000 0.900 20 T CB 0.160 69.098 68.868 0.117 0.000 1.084 20 T HN 0.459 nan 8.240 nan 0.000 0.538 21 Q N 0.747 120.630 119.800 0.138 0.000 2.323 21 Q HA 0.405 4.743 4.340 -0.003 0.000 0.271 21 Q C -1.006 175.059 176.000 0.109 0.000 1.048 21 Q CA -0.495 55.382 55.803 0.122 0.000 0.792 21 Q CB 1.897 30.720 28.738 0.140 0.000 1.280 21 Q HN 0.180 nan 8.270 nan 0.000 0.441 22 N N 0.992 119.739 118.700 0.079 0.000 2.623 22 N HA 0.078 4.816 4.740 -0.003 0.000 0.263 22 N C -0.007 175.525 175.510 0.036 0.000 1.218 22 N CA -0.253 52.838 53.050 0.067 0.000 0.949 22 N CB 0.392 38.907 38.487 0.047 0.000 1.270 22 N HN 0.352 nan 8.380 nan 0.000 0.507 23 V N -1.235 118.688 119.914 0.015 0.000 3.096 23 V HA 0.299 4.417 4.120 -0.003 0.000 0.306 23 V C -0.206 175.825 176.094 -0.105 0.000 1.088 23 V CA -0.204 62.011 62.300 -0.142 0.000 1.129 23 V CB 0.423 32.129 31.823 -0.195 0.000 1.014 23 V HN 0.185 nan 8.190 nan 0.000 0.486 24 F N 3.627 123.225 119.950 -0.586 0.000 2.767 24 F HA 0.660 5.185 4.527 -0.004 0.000 0.341 24 F C -1.359 174.100 175.800 -0.568 0.000 1.192 24 F CA -0.961 56.796 58.000 -0.405 0.000 1.127 24 F CB 0.987 39.881 39.000 -0.178 0.000 1.388 24 F HN 0.496 nan 8.300 nan 0.000 0.574 25 F N 2.675 122.258 119.950 -0.611 0.000 2.470 25 F HA 0.736 5.260 4.527 -0.004 0.000 0.329 25 F C 0.493 175.886 175.800 -0.678 0.000 1.072 25 F CA -0.735 56.951 58.000 -0.523 0.000 0.989 25 F CB 2.128 40.816 39.000 -0.519 0.000 1.193 25 F HN 0.453 nan 8.300 nan 0.000 0.481 26 T N -1.341 113.119 114.554 -0.157 0.000 2.912 26 T HA 0.384 4.732 4.350 -0.003 0.000 0.288 26 T C -2.302 172.343 174.700 -0.091 0.000 1.030 26 T CA -2.356 59.669 62.100 -0.124 0.000 1.020 26 T CB 1.991 70.868 68.868 0.015 0.000 1.056 26 T HN 0.179 nan 8.240 nan 0.000 0.480 27 P HA -0.256 nan 4.420 nan 0.000 0.222 27 P C 1.469 178.747 177.300 -0.037 0.000 1.157 27 P CA 1.338 64.415 63.100 -0.037 0.000 0.905 27 P CB 0.148 31.849 31.700 0.001 0.000 0.792 28 E N -0.976 119.212 120.200 -0.019 0.000 2.012 28 E HA -0.164 4.184 4.350 -0.003 0.000 0.197 28 E C 1.873 178.462 176.600 -0.020 0.000 1.007 28 E CA 2.128 58.519 56.400 -0.015 0.000 0.816 28 E CB -0.657 29.044 29.700 0.002 0.000 0.762 28 E HN 0.161 nan 8.360 nan 0.000 0.451 29 T N 2.012 116.567 114.554 0.001 0.000 2.597 29 T HA -0.227 4.121 4.350 -0.003 0.000 0.267 29 T C 2.056 176.743 174.700 -0.021 0.000 1.053 29 T CA 2.142 64.260 62.100 0.029 0.000 1.165 29 T CB -0.483 68.460 68.868 0.125 0.000 0.863 29 T HN 0.217 nan 8.240 nan 0.000 0.427 30 I N 0.584 121.107 120.570 -0.079 0.000 2.163 30 I HA -0.223 3.945 4.170 -0.003 0.000 0.243 30 I C 2.854 178.919 176.117 -0.086 0.000 1.085 30 I CA 1.524 62.754 61.300 -0.116 0.000 1.347 30 I CB -0.465 37.427 38.000 -0.180 0.000 1.044 30 I HN 0.110 nan 8.210 nan 0.000 0.408 31 R N 0.288 120.731 120.500 -0.094 0.000 2.096 31 R HA -0.178 4.160 4.340 -0.003 0.000 0.235 31 R C 2.508 178.725 176.300 -0.140 0.000 1.127 31 R CA 1.450 57.477 56.100 -0.123 0.000 0.968 31 R CB -0.323 29.929 30.300 -0.079 0.000 0.861 31 R HN 0.341 nan 8.270 nan 0.000 0.440 32 R N 0.452 120.897 120.500 -0.091 0.000 2.062 32 R HA -0.134 4.204 4.340 -0.003 0.000 0.231 32 R C 1.878 178.120 176.300 -0.098 0.000 1.136 32 R CA 1.295 57.351 56.100 -0.075 0.000 0.948 32 R CB -0.162 30.117 30.300 -0.034 0.000 0.845 32 R HN 0.053 nan 8.270 nan 0.000 0.430 33 L N 0.867 122.042 121.223 -0.079 0.000 2.083 33 L HA -0.033 4.305 4.340 -0.003 0.000 0.209 33 L C 2.449 179.200 176.870 -0.200 0.000 1.083 33 L CA 1.923 56.742 54.840 -0.036 0.000 0.752 33 L CB -1.027 41.069 42.059 0.061 0.000 0.899 33 L HN 0.315 nan 8.230 nan 0.000 0.433 34 A N -1.096 121.371 122.820 -0.587 0.000 2.121 34 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 34 A C 1.335 178.531 177.584 -0.647 0.000 1.154 34 A CA 0.375 51.624 52.037 -1.313 0.000 0.679 34 A CB -0.813 17.511 19.000 -1.127 0.000 0.795 34 A HN 0.466 nan 8.150 nan 0.000 0.458 35 N N 0.700 119.190 118.700 -0.351 0.000 2.440 35 N HA -0.023 4.715 4.740 -0.003 0.000 0.265 35 N C 0.740 176.136 175.510 -0.191 0.000 1.239 35 N CA 0.012 52.934 53.050 -0.213 0.000 0.909 35 N CB 0.363 38.783 38.487 -0.111 0.000 1.066 35 N HN 0.304 nan 8.380 nan 0.000 0.474 36 R N 2.384 122.752 120.500 -0.219 0.000 2.235 36 R HA -0.062 4.276 4.340 -0.003 0.000 0.213 36 R C 0.656 176.792 176.300 -0.273 0.000 1.059 36 R CA 0.786 56.731 56.100 -0.258 0.000 0.997 36 R CB 0.038 30.134 30.300 -0.341 0.000 0.884 36 R HN 0.649 nan 8.270 nan 0.000 0.462 37 H N -1.685 117.351 119.070 -0.057 0.000 2.545 37 H HA 0.152 4.706 4.556 -0.003 0.000 0.283 37 H C 1.382 176.693 175.328 -0.029 0.000 0.997 37 H CA 0.438 56.464 56.048 -0.037 0.000 1.269 37 H CB 0.554 30.293 29.762 -0.037 0.000 1.451 37 H HN 0.083 nan 8.280 nan 0.000 0.508 38 C N 0.417 119.765 119.300 0.080 0.000 3.336 38 C HA 0.545 5.003 4.460 -0.003 0.000 0.291 38 C C 1.613 176.609 174.990 0.011 0.000 1.363 38 C CA -0.022 59.019 59.018 0.039 0.000 1.737 38 C CB 0.091 27.846 27.740 0.024 0.000 2.274 38 C HN 0.470 nan 8.230 nan 0.000 0.663 39 G N 0.159 108.952 108.800 -0.012 0.000 3.262 39 G HA2 0.574 4.532 3.960 -0.003 0.000 0.229 39 G HA3 0.574 4.532 3.960 -0.003 0.000 0.229 39 G C 0.392 175.295 174.900 0.005 0.000 1.280 39 G CA -0.348 44.739 45.100 -0.021 0.000 0.951 39 G HN 0.074 nan 8.290 nan 0.000 0.589 40 I N 0.977 121.558 120.570 0.018 0.000 2.500 40 I HA 0.231 4.399 4.170 -0.003 0.000 0.252 40 I C 1.428 177.607 176.117 0.102 0.000 1.142 40 I CA 1.357 62.710 61.300 0.089 0.000 1.451 40 I CB -0.440 37.567 38.000 0.011 0.000 1.093 40 I HN 0.803 nan 8.210 nan 0.000 0.430 41 G N 2.022 110.820 108.800 -0.003 0.000 3.396 41 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.682 41 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.682 41 G C -0.611 174.305 174.900 0.028 0.000 0.924 41 G CA -0.219 44.812 45.100 -0.115 0.000 0.770 41 G HN 0.448 nan 8.290 nan 0.000 0.484 42 F N -0.470 119.403 119.950 -0.128 0.000 2.769 42 F HA 0.665 5.190 4.527 -0.003 0.000 0.313 42 F C -0.094 175.600 175.800 -0.176 0.000 1.146 42 F CA -1.043 56.868 58.000 -0.148 0.000 0.934 42 F CB 0.267 39.175 39.000 -0.154 0.000 1.283 42 F HN 0.181 nan 8.300 nan 0.000 0.443 43 D N -0.031 120.376 120.400 0.012 0.000 2.183 43 D HA 0.085 4.723 4.640 -0.003 0.000 0.205 43 D C -0.078 176.228 176.300 0.010 0.000 0.962 43 D CA 1.481 55.417 54.000 -0.106 0.000 0.849 43 D CB 0.349 41.013 40.800 -0.226 0.000 0.978 43 D HN 0.581 nan 8.370 nan 0.000 0.488 44 Q N -0.550 119.312 119.800 0.102 0.000 2.462 44 Q HA 0.549 4.887 4.340 -0.003 0.000 0.285 44 Q C -1.381 174.645 176.000 0.044 0.000 1.035 44 Q CA -0.756 55.136 55.803 0.149 0.000 0.799 44 Q CB 3.218 31.950 28.738 -0.010 0.000 1.452 44 Q HN 0.005 nan 8.270 nan 0.000 0.404 45 L N 2.184 123.385 121.223 -0.036 0.000 2.439 45 L HA 0.638 4.976 4.340 -0.003 0.000 0.270 45 L C -1.878 174.981 176.870 -0.017 0.000 0.972 45 L CA -0.795 53.827 54.840 -0.363 0.000 0.836 45 L CB 1.448 42.991 42.059 -0.861 0.000 1.255 45 L HN 0.669 nan 8.230 nan 0.000 0.404 46 L N 3.998 125.191 121.223 -0.049 0.000 2.346 46 L HA 0.774 5.112 4.340 -0.003 0.000 0.274 46 L C -1.277 175.597 176.870 0.006 0.000 1.007 46 L CA -0.418 54.439 54.840 0.029 0.000 0.818 46 L CB 1.808 43.819 42.059 -0.080 0.000 1.284 46 L HN 0.558 nan 8.230 nan 0.000 0.424 47 I N 3.520 124.185 120.570 0.158 0.000 2.378 47 I HA 0.390 4.558 4.170 -0.003 0.000 0.291 47 I C -0.493 175.757 176.117 0.221 0.000 0.992 47 I CA -1.107 60.306 61.300 0.189 0.000 1.154 47 I CB 1.904 40.099 38.000 0.324 0.000 1.315 47 I HN 0.366 nan 8.210 nan 0.000 0.448 48 V N 6.560 126.593 119.914 0.198 0.000 2.356 48 V HA 0.174 4.292 4.120 -0.003 0.000 0.258 48 V C 0.352 176.667 176.094 0.368 0.000 1.065 48 V CA -0.207 62.284 62.300 0.318 0.000 0.935 48 V CB -0.039 31.942 31.823 0.264 0.000 1.061 48 V HN 0.714 nan 8.190 nan 0.000 0.484 49 E N 2.932 123.385 120.200 0.422 0.000 2.222 49 E HA 0.710 5.058 4.350 -0.003 0.000 0.267 49 E C -0.151 176.716 176.600 0.446 0.000 0.963 49 E CA -0.882 55.766 56.400 0.414 0.000 0.837 49 E CB 2.157 32.110 29.700 0.422 0.000 1.183 49 E HN 0.656 nan 8.360 nan 0.000 0.403 50 A N 2.955 125.968 122.820 0.322 0.000 2.450 50 A HA 0.291 4.609 4.320 -0.003 0.000 0.255 50 A C -2.110 175.554 177.584 0.133 0.000 1.096 50 A CA -1.100 51.035 52.037 0.164 0.000 0.778 50 A CB -0.257 18.727 19.000 -0.025 0.000 1.031 50 A HN 0.274 nan 8.150 nan 0.000 0.494 51 P HA 0.212 nan 4.420 nan 0.000 0.292 51 P C -1.197 176.088 177.300 -0.026 0.000 1.326 51 P CA -0.092 63.064 63.100 0.094 0.000 0.787 51 P CB 0.328 32.091 31.700 0.105 0.000 0.903 52 Y N 2.342 122.621 120.300 -0.035 0.000 2.851 52 Y HA 0.297 4.845 4.550 -0.003 0.000 0.369 52 Y C 0.507 176.389 175.900 -0.030 0.000 1.226 52 Y CA 0.503 58.584 58.100 -0.031 0.000 1.949 52 Y CB -0.335 38.101 38.460 -0.041 0.000 2.059 52 Y HN 0.312 nan 8.280 nan 0.000 0.420 53 D N 0.009 120.431 120.400 0.037 0.000 2.484 53 D HA 0.177 4.815 4.640 -0.003 0.000 0.206 53 D C -2.542 173.752 176.300 -0.010 0.000 1.322 53 D CA -1.788 52.227 54.000 0.024 0.000 0.913 53 D CB 1.897 42.718 40.800 0.036 0.000 1.559 53 D HN -0.057 nan 8.370 nan 0.000 0.565 54 P HA -0.054 nan 4.420 nan 0.000 0.223 54 P C 1.013 178.301 177.300 -0.019 0.000 1.144 54 P CA 0.721 63.804 63.100 -0.028 0.000 0.783 54 P CB 0.505 32.193 31.700 -0.021 0.000 0.771 55 E N -0.685 119.513 120.200 -0.003 0.000 2.072 55 E HA -0.032 4.316 4.350 -0.003 0.000 0.190 55 E C 0.584 177.191 176.600 0.012 0.000 0.982 55 E CA 0.475 56.879 56.400 0.006 0.000 0.803 55 E CB -0.121 29.588 29.700 0.014 0.000 0.755 55 E HN 0.246 nan 8.360 nan 0.000 0.453 56 L N 1.014 122.246 121.223 0.016 0.000 2.399 56 L HA 0.105 4.443 4.340 -0.003 0.000 0.266 56 L C 0.944 177.811 176.870 -0.004 0.000 1.114 56 L CA -0.577 54.284 54.840 0.035 0.000 0.804 56 L CB 0.718 42.817 42.059 0.066 0.000 1.146 56 L HN -0.104 nan 8.230 nan 0.000 0.451 57 D N 0.346 120.758 120.400 0.021 0.000 2.197 57 D HA 0.138 4.775 4.640 -0.003 0.000 0.212 57 D C -0.023 176.083 176.300 -0.323 0.000 0.963 57 D CA 1.493 55.417 54.000 -0.126 0.000 0.864 57 D CB 0.383 41.201 40.800 0.031 0.000 1.009 57 D HN 0.173 nan 8.370 nan 0.000 0.479 58 F N -1.568 118.513 119.950 0.219 0.000 2.692 58 F HA 0.396 4.921 4.527 -0.004 0.000 0.320 58 F C -0.379 175.556 175.800 0.226 0.000 1.123 58 F CA -1.048 57.127 58.000 0.292 0.000 0.961 58 F CB 1.864 41.208 39.000 0.574 0.000 1.383 58 F HN -0.261 nan 8.300 nan 0.000 0.483 59 H N 0.093 119.384 119.070 0.368 0.000 2.974 59 H HA 0.554 5.108 4.556 -0.003 0.000 0.366 59 H C -1.882 173.537 175.328 0.152 0.000 1.155 59 H CA -0.775 55.346 56.048 0.120 0.000 1.186 59 H CB 1.698 31.526 29.762 0.109 0.000 1.799 59 H HN 0.505 nan 8.280 nan 0.000 0.541 60 Y N 2.329 122.215 120.300 -0.690 0.000 2.588 60 Y HA 0.610 5.159 4.550 -0.003 0.000 0.343 60 Y C -1.699 173.920 175.900 -0.469 0.000 1.065 60 Y CA -1.324 56.531 58.100 -0.408 0.000 1.038 60 Y CB 1.476 39.701 38.460 -0.391 0.000 1.297 60 Y HN 0.764 nan 8.280 nan 0.000 0.467 61 R N 4.148 124.657 120.500 0.016 0.000 2.483 61 R HA 0.554 4.892 4.340 -0.003 0.000 0.303 61 R C -1.460 174.786 176.300 -0.091 0.000 0.987 61 R CA -0.618 55.396 56.100 -0.144 0.000 0.881 61 R CB 1.591 31.793 30.300 -0.163 0.000 1.177 61 R HN 0.711 nan 8.270 nan 0.000 0.451 62 I N 2.761 123.274 120.570 -0.095 0.000 2.823 62 I HA 0.336 4.504 4.170 -0.003 0.000 0.290 62 I C -0.124 175.811 176.117 -0.304 0.000 1.091 62 I CA -0.293 60.985 61.300 -0.036 0.000 1.365 62 I CB 0.249 38.297 38.000 0.080 0.000 1.427 62 I HN 0.513 nan 8.210 nan 0.000 0.583 63 F N 2.313 122.286 119.950 0.038 0.000 2.556 63 F HA 0.337 4.861 4.527 -0.004 0.000 0.314 63 F C 0.534 176.359 175.800 0.042 0.000 1.106 63 F CA -0.652 57.359 58.000 0.018 0.000 0.911 63 F CB 1.417 40.403 39.000 -0.024 0.000 1.190 63 F HN 0.428 nan 8.300 nan 0.000 0.448 64 N N 1.074 119.907 118.700 0.221 0.000 2.503 64 N HA 0.342 5.080 4.740 -0.003 0.000 0.267 64 N C 0.829 176.412 175.510 0.121 0.000 1.214 64 N CA 0.169 53.291 53.050 0.121 0.000 0.959 64 N CB 1.478 39.999 38.487 0.058 0.000 1.142 64 N HN 0.828 nan 8.380 nan 0.000 0.455 65 A N 1.904 124.743 122.820 0.033 0.000 2.186 65 A HA -0.148 4.170 4.320 -0.003 0.000 0.219 65 A C 1.468 179.001 177.584 -0.084 0.000 1.159 65 A CA 1.195 53.178 52.037 -0.089 0.000 0.680 65 A CB -0.181 18.698 19.000 -0.202 0.000 0.787 65 A HN 0.793 nan 8.150 nan 0.000 0.467 66 D N -1.639 118.746 120.400 -0.025 0.000 2.249 66 D HA 0.134 4.772 4.640 -0.003 0.000 0.205 66 D C 1.523 177.825 176.300 0.003 0.000 0.962 66 D CA 1.336 55.324 54.000 -0.021 0.000 0.860 66 D CB 0.233 41.028 40.800 -0.009 0.000 0.955 66 D HN 0.579 nan 8.370 nan 0.000 0.505 67 G N 0.819 109.650 108.800 0.052 0.000 2.211 67 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.201 67 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.201 67 G C 0.314 175.323 174.900 0.182 0.000 0.997 67 G CA 0.287 45.423 45.100 0.062 0.000 0.652 67 G HN 0.342 nan 8.290 nan 0.000 0.500 68 S N 0.240 116.038 115.700 0.164 0.000 2.528 68 S HA 0.511 4.979 4.470 -0.003 0.000 0.277 68 S C 0.159 174.871 174.600 0.187 0.000 1.297 68 S CA -0.110 58.181 58.200 0.153 0.000 1.052 68 S CB 2.134 65.372 63.200 0.063 0.000 0.917 68 S HN 0.426 nan 8.310 nan 0.000 0.492 69 E N 2.969 123.234 120.200 0.108 0.000 1.791 69 E HA 0.208 4.556 4.350 -0.003 0.000 0.263 69 E C 0.569 177.035 176.600 -0.224 0.000 1.213 69 E CA -0.626 55.597 56.400 -0.294 0.000 0.991 69 E CB 0.038 29.543 29.700 -0.325 0.000 1.068 69 E HN 0.654 nan 8.360 nan 0.000 0.417 70 V N 2.079 121.883 119.914 -0.182 0.000 3.546 70 V HA 0.397 4.515 4.120 -0.003 0.000 0.296 70 V C 0.125 176.130 176.094 -0.149 0.000 1.082 70 V CA 0.242 62.471 62.300 -0.117 0.000 1.086 70 V CB 1.498 33.285 31.823 -0.060 0.000 1.174 70 V HN 0.614 nan 8.190 nan 0.000 0.464 71 S N 0.405 116.042 115.700 -0.105 0.000 2.891 71 S HA 0.460 4.928 4.470 -0.003 0.000 0.141 71 S C -0.834 173.716 174.600 -0.083 0.000 0.993 71 S CA -0.576 57.555 58.200 -0.115 0.000 1.051 71 S CB -0.542 62.578 63.200 -0.134 0.000 1.657 71 S HN 1.194 nan 8.310 nan 0.000 0.482 72 Q N -0.226 119.542 119.800 -0.053 0.000 2.633 72 Q HA 0.529 4.867 4.340 -0.003 0.000 0.289 72 Q C -0.471 175.531 176.000 0.003 0.000 0.940 72 Q CA -0.359 55.423 55.803 -0.034 0.000 0.785 72 Q CB 1.463 30.173 28.738 -0.046 0.000 1.467 72 Q HN 0.927 nan 8.270 nan 0.000 0.401 73 c N 0.584 119.199 118.600 0.025 0.000 4.663 73 c HA -0.186 4.382 4.570 -0.003 0.000 0.272 73 c C 1.160 175.274 174.090 0.039 0.000 1.566 73 c CA 0.740 57.097 56.329 0.047 0.000 1.735 73 c CB -2.137 40.403 42.510 0.050 0.000 1.857 73 c HN 1.424 nan 8.230 nan 0.000 0.674 74 G N 1.490 110.307 108.800 0.029 0.000 2.395 74 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.300 74 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.300 74 G C -0.124 174.819 174.900 0.072 0.000 0.998 74 G CA 0.636 45.762 45.100 0.043 0.000 1.046 74 G HN 0.825 nan 8.290 nan 0.000 0.513 75 N N 0.276 119.035 118.700 0.098 0.000 2.525 75 N HA 0.419 5.157 4.740 -0.003 0.000 0.271 75 N C 1.353 176.878 175.510 0.026 0.000 1.194 75 N CA 0.843 53.971 53.050 0.130 0.000 0.964 75 N CB 1.053 39.675 38.487 0.225 0.000 1.126 75 N HN 1.217 nan 8.380 nan 0.000 0.452 76 G N 0.048 108.726 108.800 -0.204 0.000 2.203 76 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.263 76 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.263 76 G C 0.998 175.616 174.900 -0.470 0.000 1.012 76 G CA 0.697 45.361 45.100 -0.727 0.000 0.749 76 G HN 0.784 nan 8.290 nan 0.000 0.512 77 A N -0.288 122.411 122.820 -0.201 0.000 1.929 77 A HA 0.182 4.499 4.320 -0.003 0.000 0.216 77 A C 2.372 179.935 177.584 -0.034 0.000 1.176 77 A CA 1.886 53.879 52.037 -0.074 0.000 0.628 77 A CB -0.240 18.790 19.000 0.051 0.000 0.816 77 A HN 0.555 nan 8.150 nan 0.000 0.444 78 R N -1.235 119.212 120.500 -0.089 0.000 2.093 78 R HA -0.005 4.333 4.340 -0.003 0.000 0.224 78 R C 2.061 178.282 176.300 -0.132 0.000 1.101 78 R CA 1.240 57.297 56.100 -0.073 0.000 0.979 78 R CB -0.902 29.355 30.300 -0.071 0.000 0.877 78 R HN 0.509 nan 8.270 nan 0.000 0.441 79 C N 0.506 119.654 119.300 -0.254 0.000 2.425 79 C HA -0.076 4.382 4.460 -0.003 0.000 0.277 79 C C 2.376 177.237 174.990 -0.214 0.000 1.280 79 C CA 0.399 59.243 59.018 -0.290 0.000 1.744 79 C CB -0.866 26.527 27.740 -0.578 0.000 1.989 79 C HN 0.501 nan 8.230 nan 0.000 0.491 80 F N 2.274 121.981 119.950 -0.406 0.000 2.146 80 F HA -0.024 4.502 4.527 -0.002 0.000 0.298 80 F C 2.245 177.937 175.800 -0.180 0.000 1.096 80 F CA 1.581 59.357 58.000 -0.374 0.000 1.275 80 F CB -0.519 38.100 39.000 -0.636 0.000 1.008 80 F HN 0.136 nan 8.300 nan 0.000 0.480 81 A N 0.817 123.506 122.820 -0.218 0.000 1.877 81 A HA -0.185 4.133 4.320 -0.003 0.000 0.216 81 A C 2.293 179.723 177.584 -0.256 0.000 1.186 81 A CA 1.784 53.671 52.037 -0.250 0.000 0.620 81 A CB -0.902 18.087 19.000 -0.018 0.000 0.822 81 A HN 0.480 nan 8.150 nan 0.000 0.443 82 R N -1.368 119.035 120.500 -0.163 0.000 2.081 82 R HA -0.137 4.201 4.340 -0.003 0.000 0.235 82 R C 1.881 178.092 176.300 -0.149 0.000 1.131 82 R CA 1.949 57.971 56.100 -0.129 0.000 0.960 82 R CB -0.626 29.627 30.300 -0.079 0.000 0.856 82 R HN 0.497 nan 8.270 nan 0.000 0.436 83 F N -0.109 119.664 119.950 -0.295 0.000 2.084 83 F HA -0.141 4.385 4.527 -0.002 0.000 0.296 83 F C 1.977 177.562 175.800 -0.359 0.000 1.111 83 F CA 1.553 59.382 58.000 -0.285 0.000 1.224 83 F CB -0.654 38.184 39.000 -0.270 0.000 0.991 83 F HN -0.114 nan 8.300 nan 0.000 0.471 84 V N 0.415 120.052 119.914 -0.461 0.000 2.469 84 V HA -0.318 3.800 4.120 -0.003 0.000 0.251 84 V C 2.528 178.354 176.094 -0.447 0.000 1.064 84 V CA 2.652 64.571 62.300 -0.635 0.000 1.066 84 V CB -0.781 30.437 31.823 -1.009 0.000 0.667 84 V HN 0.741 nan 8.190 nan 0.000 0.461 85 T N -3.241 111.104 114.554 -0.349 0.000 2.939 85 T HA -0.048 4.300 4.350 -0.003 0.000 0.254 85 T C 1.887 176.437 174.700 -0.250 0.000 1.041 85 T CA 1.183 63.143 62.100 -0.233 0.000 1.142 85 T CB -0.344 68.424 68.868 -0.166 0.000 0.874 85 T HN 0.317 nan 8.240 nan 0.000 0.452 86 L N 0.758 121.799 121.223 -0.303 0.000 2.012 86 L HA -0.005 4.333 4.340 -0.003 0.000 0.210 86 L C 2.589 179.250 176.870 -0.348 0.000 1.073 86 L CA 1.484 56.137 54.840 -0.311 0.000 0.748 86 L CB -0.295 41.550 42.059 -0.356 0.000 0.891 86 L HN 0.108 nan 8.230 nan 0.000 0.431 87 K N 0.007 120.108 120.400 -0.499 0.000 2.525 87 K HA 0.097 4.415 4.320 -0.003 0.000 0.192 87 K C 1.002 177.433 176.600 -0.283 0.000 1.029 87 K CA 0.824 56.840 56.287 -0.452 0.000 1.029 87 K CB -0.299 31.767 32.500 -0.723 0.000 0.814 87 K HN 0.444 nan 8.250 nan 0.000 0.503 88 G N 1.952 110.607 108.800 -0.242 0.000 2.272 88 G HA2 -0.248 3.709 3.960 -0.003 0.000 0.280 88 G HA3 -0.248 3.709 3.960 -0.003 0.000 0.280 88 G C 0.489 175.339 174.900 -0.083 0.000 1.067 88 G CA 0.094 45.110 45.100 -0.139 0.000 0.902 88 G HN 0.336 nan 8.290 nan 0.000 0.500 89 L N -0.263 120.909 121.223 -0.086 0.000 2.509 89 L HA 0.250 4.588 4.340 -0.003 0.000 0.222 89 L C 1.397 178.388 176.870 0.201 0.000 1.123 89 L CA 1.567 56.453 54.840 0.078 0.000 0.856 89 L CB 0.108 42.209 42.059 0.071 0.000 0.985 89 L HN 0.601 nan 8.230 nan 0.000 0.456 90 T N -4.441 110.172 114.554 0.098 0.000 2.739 90 T HA 0.230 4.578 4.350 -0.003 0.000 0.303 90 T C -0.093 174.624 174.700 0.028 0.000 1.389 90 T CA -0.709 61.456 62.100 0.109 0.000 1.001 90 T CB 1.278 70.281 68.868 0.225 0.000 1.436 90 T HN 0.143 nan 8.240 nan 0.000 0.500 91 N N -0.962 117.754 118.700 0.026 0.000 2.118 91 N HA 0.113 4.851 4.740 -0.003 0.000 0.226 91 N C -0.610 174.906 175.510 0.009 0.000 1.305 91 N CA -0.730 52.322 53.050 0.002 0.000 0.890 91 N CB 0.933 39.418 38.487 -0.004 0.000 1.118 91 N HN 0.423 nan 8.380 nan 0.000 0.511 92 K N 1.440 121.858 120.400 0.029 0.000 2.298 92 K HA 0.256 4.574 4.320 -0.003 0.000 0.280 92 K C 0.654 177.273 176.600 0.032 0.000 1.032 92 K CA -0.518 55.789 56.287 0.033 0.000 0.958 92 K CB 1.557 34.088 32.500 0.051 0.000 0.978 92 K HN -0.105 nan 8.250 nan 0.000 0.472 93 K N 1.553 121.967 120.400 0.023 0.000 2.217 93 K HA -0.037 4.281 4.320 -0.003 0.000 0.202 93 K C -0.397 176.225 176.600 0.036 0.000 1.051 93 K CA 1.070 57.367 56.287 0.018 0.000 0.952 93 K CB 0.053 32.557 32.500 0.008 0.000 0.736 93 K HN 0.661 nan 8.250 nan 0.000 0.453 94 D N 0.040 120.471 120.400 0.051 0.000 2.344 94 D HA 0.343 4.981 4.640 -0.003 0.000 0.239 94 D C -0.918 175.444 176.300 0.103 0.000 1.064 94 D CA -0.266 53.777 54.000 0.072 0.000 0.829 94 D CB 1.283 42.121 40.800 0.063 0.000 1.129 94 D HN -0.129 nan 8.370 nan 0.000 0.506 95 I N 1.540 122.196 120.570 0.143 0.000 2.509 95 I HA 0.308 4.475 4.170 -0.003 0.000 0.293 95 I C -0.322 175.925 176.117 0.217 0.000 1.020 95 I CA -0.717 60.711 61.300 0.212 0.000 1.088 95 I CB 2.033 40.215 38.000 0.302 0.000 1.267 95 I HN 0.248 nan 8.210 nan 0.000 0.430 96 S N 5.458 121.281 115.700 0.204 0.000 2.474 96 S HA 0.649 5.117 4.470 -0.003 0.000 0.320 96 S C -0.547 174.167 174.600 0.189 0.000 1.067 96 S CA -0.710 57.585 58.200 0.159 0.000 1.127 96 S CB 1.261 64.524 63.200 0.104 0.000 0.971 96 S HN 0.440 nan 8.310 nan 0.000 0.472 97 V N 3.014 123.026 119.914 0.162 0.000 2.769 97 V HA 0.879 4.997 4.120 -0.003 0.000 0.312 97 V C -0.294 175.781 176.094 -0.032 0.000 1.058 97 V CA -0.464 61.891 62.300 0.093 0.000 0.952 97 V CB 2.159 33.945 31.823 -0.062 0.000 1.019 97 V HN 1.091 nan 8.190 nan 0.000 0.445 98 S N 3.651 119.317 115.700 -0.058 0.000 2.503 98 S HA 0.857 5.324 4.470 -0.003 0.000 0.301 98 S C -0.383 173.997 174.600 -0.367 0.000 1.087 98 S CA -0.428 57.730 58.200 -0.071 0.000 1.042 98 S CB 1.853 65.138 63.200 0.142 0.000 1.043 98 S HN 0.978 nan 8.310 nan 0.000 0.489 99 T N 0.722 115.052 114.554 -0.374 0.000 2.807 99 T HA 0.418 4.766 4.350 -0.003 0.000 0.277 99 T C 0.930 175.516 174.700 -0.189 0.000 1.006 99 T CA -0.891 60.872 62.100 -0.562 0.000 1.006 99 T CB 0.903 69.393 68.868 -0.630 0.000 1.274 99 T HN 0.642 nan 8.240 nan 0.000 0.569 100 Q N -0.153 119.535 119.800 -0.186 0.000 2.248 100 Q HA -0.068 4.270 4.340 -0.003 0.000 0.208 100 Q C 0.041 175.997 176.000 -0.072 0.000 0.984 100 Q CA 1.238 56.996 55.803 -0.074 0.000 0.875 100 Q CB 0.119 28.794 28.738 -0.105 0.000 0.910 100 Q HN 0.262 nan 8.270 nan 0.000 0.433 101 K N 0.433 120.768 120.400 -0.109 0.000 2.473 101 K HA 0.271 4.589 4.320 -0.003 0.000 0.246 101 K C 0.092 176.642 176.600 -0.084 0.000 1.011 101 K CA 0.355 56.591 56.287 -0.085 0.000 0.984 101 K CB 1.282 33.730 32.500 -0.087 0.000 1.250 101 K HN 0.311 nan 8.250 nan 0.000 0.454 102 G N 3.769 112.536 108.800 -0.056 0.000 2.574 102 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.282 102 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.282 102 G C -0.263 174.602 174.900 -0.059 0.000 1.257 102 G CA 0.486 45.558 45.100 -0.047 0.000 0.956 102 G HN 0.745 nan 8.290 nan 0.000 0.560 103 N N -1.424 117.245 118.700 -0.052 0.000 3.039 103 N HA 0.752 5.490 4.740 -0.003 0.000 0.257 103 N C -0.294 175.195 175.510 -0.036 0.000 1.497 103 N CA -0.107 52.911 53.050 -0.054 0.000 0.861 103 N CB 0.983 39.462 38.487 -0.012 0.000 1.479 103 N HN 1.548 nan 8.380 nan 0.000 0.547 104 M N -2.312 117.279 119.600 -0.015 0.000 2.721 104 M HA 0.665 5.143 4.480 -0.003 0.000 0.271 104 M C -1.828 174.511 176.300 0.064 0.000 1.259 104 M CA -1.055 54.256 55.300 0.018 0.000 0.835 104 M CB 1.971 34.578 32.600 0.012 0.000 1.689 104 M HN 0.170 nan 8.290 nan 0.000 0.470 105 V N 2.901 122.868 119.914 0.088 0.000 2.378 105 V HA 0.553 4.671 4.120 -0.003 0.000 0.288 105 V C -0.541 175.638 176.094 0.140 0.000 1.016 105 V CA -0.567 61.805 62.300 0.120 0.000 0.840 105 V CB 1.475 33.370 31.823 0.119 0.000 0.994 105 V HN 0.720 nan 8.190 nan 0.000 0.431 106 L N 3.591 124.908 121.223 0.155 0.000 2.325 106 L HA 0.836 5.174 4.340 -0.003 0.000 0.278 106 L C 0.002 176.940 176.870 0.114 0.000 1.023 106 L CA -0.407 54.519 54.840 0.144 0.000 0.811 106 L CB 1.789 43.954 42.059 0.177 0.000 1.249 106 L HN 0.447 nan 8.230 nan 0.000 0.431 107 T N 1.209 115.811 114.554 0.080 0.000 2.841 107 T HA 0.413 4.761 4.350 -0.003 0.000 0.285 107 T C -0.255 174.458 174.700 0.021 0.000 0.991 107 T CA -0.492 61.635 62.100 0.045 0.000 0.966 107 T CB 1.990 70.871 68.868 0.023 0.000 0.962 107 T HN 0.287 nan 8.240 nan 0.000 0.438 108 V N 4.696 124.616 119.914 0.009 0.000 2.372 108 V HA 0.229 4.347 4.120 -0.003 0.000 0.261 108 V C 0.727 176.812 176.094 -0.015 0.000 1.055 108 V CA -0.545 61.749 62.300 -0.009 0.000 0.930 108 V CB -0.012 31.797 31.823 -0.023 0.000 1.031 108 V HN 0.705 nan 8.190 nan 0.000 0.479 109 K N 2.832 123.222 120.400 -0.018 0.000 2.258 109 K HA 0.131 4.449 4.320 -0.003 0.000 0.264 109 K C 0.669 177.256 176.600 -0.022 0.000 1.007 109 K CA -0.196 56.078 56.287 -0.022 0.000 0.941 109 K CB 0.782 33.268 32.500 -0.023 0.000 0.966 109 K HN 0.663 nan 8.250 nan 0.000 0.480 110 D N 1.338 121.726 120.400 -0.021 0.000 2.218 110 D HA -0.162 4.476 4.640 -0.003 0.000 0.204 110 D C 1.074 177.362 176.300 -0.019 0.000 0.976 110 D CA 1.209 55.197 54.000 -0.020 0.000 0.853 110 D CB 0.033 40.822 40.800 -0.018 0.000 0.939 110 D HN 0.371 nan 8.370 nan 0.000 0.481 111 M N 0.058 119.647 119.600 -0.018 0.000 2.722 111 M HA 0.024 4.502 4.480 -0.003 0.000 0.238 111 M C 0.196 176.486 176.300 -0.017 0.000 1.098 111 M CA 0.410 55.700 55.300 -0.016 0.000 1.062 111 M CB -0.334 32.257 32.600 -0.015 0.000 1.573 111 M HN 0.011 nan 8.290 nan 0.000 0.531 112 N N 0.552 119.239 118.700 -0.021 0.000 2.828 112 N HA -0.164 4.574 4.740 -0.003 0.000 0.248 112 N C -0.460 175.035 175.510 -0.026 0.000 1.044 112 N CA 0.885 53.920 53.050 -0.025 0.000 0.851 112 N CB -0.405 38.069 38.487 -0.022 0.000 1.136 112 N HN 0.513 nan 8.380 nan 0.000 0.572 113 Q N -0.255 119.533 119.800 -0.021 0.000 2.221 113 Q HA 0.543 4.881 4.340 -0.003 0.000 0.242 113 Q C -0.226 175.765 176.000 -0.016 0.000 0.940 113 Q CA -0.445 55.347 55.803 -0.019 0.000 0.896 113 Q CB 1.327 30.057 28.738 -0.013 0.000 1.226 113 Q HN 0.266 nan 8.270 nan 0.000 0.463 114 I N 1.367 121.931 120.570 -0.011 0.000 2.355 114 I HA 0.279 4.447 4.170 -0.003 0.000 0.288 114 I C -0.068 176.062 176.117 0.021 0.000 0.999 114 I CA -0.294 61.007 61.300 0.002 0.000 1.163 114 I CB 1.296 39.295 38.000 -0.002 0.000 1.316 114 I HN 0.246 nan 8.210 nan 0.000 0.454 115 R N 6.329 126.846 120.500 0.028 0.000 2.229 115 R HA 0.650 4.988 4.340 -0.003 0.000 0.328 115 R C -1.425 174.934 176.300 0.099 0.000 1.009 115 R CA -0.388 55.742 56.100 0.050 0.000 0.864 115 R CB 1.197 31.498 30.300 0.001 0.000 1.085 115 R HN 0.447 nan 8.270 nan 0.000 0.453 116 V N 4.337 124.330 119.914 0.133 0.000 2.581 116 V HA 0.255 4.373 4.120 -0.003 0.000 0.303 116 V C 0.049 176.271 176.094 0.212 0.000 1.041 116 V CA -0.892 61.495 62.300 0.145 0.000 0.907 116 V CB 1.724 33.603 31.823 0.093 0.000 0.994 116 V HN 0.798 nan 8.190 nan 0.000 0.442 117 N N 3.872 122.684 118.700 0.187 0.000 2.485 117 N HA 0.277 5.015 4.740 -0.003 0.000 0.243 117 N C 0.532 176.041 175.510 -0.002 0.000 0.987 117 N CA -0.641 52.483 53.050 0.123 0.000 0.940 117 N CB 0.660 39.254 38.487 0.178 0.000 1.122 117 N HN 0.592 nan 8.380 nan 0.000 0.509 118 M N 2.429 121.983 119.600 -0.077 0.000 2.505 118 M HA 0.198 4.676 4.480 -0.003 0.000 0.230 118 M C 1.140 177.361 176.300 -0.131 0.000 1.153 118 M CA 0.083 55.325 55.300 -0.098 0.000 0.997 118 M CB -1.111 31.416 32.600 -0.122 0.000 1.606 118 M HN 0.732 nan 8.290 nan 0.000 0.481 119 G N 1.526 110.246 108.800 -0.133 0.000 2.697 119 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.240 119 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.240 119 G C -0.538 174.278 174.900 -0.141 0.000 1.346 119 G CA -0.588 44.445 45.100 -0.112 0.000 0.887 119 G HN 0.475 nan 8.290 nan 0.000 0.569 120 E N 1.491 121.638 120.200 -0.090 0.000 2.197 120 E HA 0.427 4.775 4.350 -0.003 0.000 0.281 120 E C -1.936 174.552 176.600 -0.186 0.000 0.995 120 E CA -1.731 54.627 56.400 -0.070 0.000 0.808 120 E CB 1.265 30.999 29.700 0.057 0.000 1.093 120 E HN 0.341 nan 8.360 nan 0.000 0.394 121 P HA 0.099 nan 4.420 nan 0.000 0.271 121 P C -0.427 176.530 177.300 -0.572 0.000 1.226 121 P CA 0.267 63.030 63.100 -0.561 0.000 0.765 121 P CB 0.401 31.566 31.700 -0.890 0.000 0.835 122 I N 3.171 123.474 120.570 -0.444 0.000 2.416 122 I HA 0.117 4.285 4.170 -0.003 0.000 0.288 122 I C 0.731 176.650 176.117 -0.330 0.000 1.051 122 I CA -0.114 61.023 61.300 -0.271 0.000 1.375 122 I CB 0.511 38.442 38.000 -0.115 0.000 1.407 122 I HN 0.476 nan 8.210 nan 0.000 0.516 123 W N 2.324 123.673 121.300 0.082 0.000 2.907 123 W HA 0.096 4.753 4.660 -0.004 0.000 0.271 123 W C 0.677 177.342 176.519 0.243 0.000 1.253 123 W CA -0.386 57.065 57.345 0.176 0.000 1.501 123 W CB 0.337 29.815 29.460 0.030 0.000 1.047 123 W HN 0.319 nan 8.180 nan 0.000 0.610 124 E N 2.069 122.463 120.200 0.323 0.000 2.614 124 E HA -0.077 4.271 4.350 -0.003 0.000 0.245 124 E C -1.732 175.022 176.600 0.256 0.000 1.039 124 E CA -0.691 55.864 56.400 0.258 0.000 0.948 124 E CB -0.075 29.714 29.700 0.148 0.000 0.937 124 E HN 0.034 nan 8.360 nan 0.000 0.498 125 P HA -0.260 nan 4.420 nan 0.000 0.214 125 P C 1.134 178.508 177.300 0.123 0.000 1.172 125 P CA 2.353 65.589 63.100 0.227 0.000 0.925 125 P CB 0.104 31.893 31.700 0.148 0.000 0.793 126 A N -1.187 121.674 122.820 0.069 0.000 2.178 126 A HA -0.168 4.149 4.320 -0.003 0.000 0.218 126 A C 1.958 179.573 177.584 0.051 0.000 1.157 126 A CA 1.322 53.379 52.037 0.033 0.000 0.689 126 A CB -1.039 17.972 19.000 0.018 0.000 0.787 126 A HN 0.162 nan 8.150 nan 0.000 0.465 127 K N -0.609 119.837 120.400 0.077 0.000 2.437 127 K HA 0.389 4.707 4.320 -0.003 0.000 0.205 127 K C 0.747 177.384 176.600 0.061 0.000 1.026 127 K CA -0.105 56.219 56.287 0.060 0.000 1.153 127 K CB 0.032 32.568 32.500 0.059 0.000 0.863 127 K HN 0.531 nan 8.250 nan 0.000 0.502 128 I N 1.372 121.997 120.570 0.092 0.000 2.556 128 I HA 0.035 4.203 4.170 -0.003 0.000 0.251 128 I C -1.655 174.515 176.117 0.089 0.000 1.105 128 I CA -0.176 61.181 61.300 0.096 0.000 1.436 128 I CB -0.254 37.844 38.000 0.164 0.000 1.139 128 I HN 0.000 nan 8.210 nan 0.000 0.438 129 P HA 0.279 nan 4.420 nan 0.000 0.293 129 P C -1.233 176.190 177.300 0.204 0.000 1.291 129 P CA -0.109 63.065 63.100 0.124 0.000 0.867 129 P CB 1.559 33.303 31.700 0.074 0.000 1.074 130 F N 1.084 120.972 119.950 -0.103 0.000 2.653 130 F HA 0.288 4.813 4.527 -0.003 0.000 0.327 130 F C -0.706 174.912 175.800 -0.305 0.000 1.195 130 F CA -0.488 57.313 58.000 -0.332 0.000 0.993 130 F CB 1.118 39.871 39.000 -0.413 0.000 1.259 130 F HN 0.126 nan 8.300 nan 0.000 0.478 131 T N 4.616 118.671 114.554 -0.831 0.000 2.750 131 T HA 0.650 4.997 4.350 -0.003 0.000 0.286 131 T C -0.031 174.059 174.700 -1.016 0.000 0.911 131 T CA 0.176 61.857 62.100 -0.699 0.000 1.130 131 T CB -0.038 68.571 68.868 -0.431 0.000 0.873 131 T HN 0.901 nan 8.240 nan 0.000 0.536 132 A N 3.535 125.951 122.820 -0.673 0.000 2.517 132 A HA 0.544 4.862 4.320 -0.003 0.000 0.297 132 A C 0.918 178.399 177.584 -0.173 0.000 1.050 132 A CA -1.049 50.700 52.037 -0.481 0.000 0.694 132 A CB 1.086 19.760 19.000 -0.544 0.000 1.277 132 A HN 0.549 nan 8.150 nan 0.000 0.400 133 N N 1.256 119.905 118.700 -0.085 0.000 2.036 133 N HA -0.152 4.586 4.740 -0.003 0.000 0.195 133 N C 0.477 176.008 175.510 0.034 0.000 1.037 133 N CA 2.077 55.114 53.050 -0.022 0.000 0.855 133 N CB -0.264 38.220 38.487 -0.004 0.000 1.033 133 N HN 0.836 nan 8.380 nan 0.000 0.423 134 K N -1.021 119.436 120.400 0.094 0.000 2.533 134 K HA 0.256 4.574 4.320 -0.003 0.000 0.284 134 K C -1.183 175.597 176.600 0.299 0.000 1.025 134 K CA -0.843 55.545 56.287 0.168 0.000 0.900 134 K CB 1.053 33.632 32.500 0.132 0.000 1.519 134 K HN -0.106 nan 8.250 nan 0.000 0.432 135 F N 1.949 122.022 119.950 0.205 0.000 2.529 135 F HA 0.184 4.709 4.527 -0.004 0.000 0.365 135 F C -0.515 175.344 175.800 0.099 0.000 1.102 135 F CA 0.624 58.795 58.000 0.285 0.000 1.271 135 F CB 0.674 39.795 39.000 0.202 0.000 1.120 135 F HN 0.415 nan 8.300 nan 0.000 0.579 136 E N 5.564 125.049 120.200 -1.192 0.000 2.331 136 E HA 0.144 4.492 4.350 -0.003 0.000 0.275 136 E C -0.204 175.413 176.600 -1.639 0.000 0.895 136 E CA -0.848 54.799 56.400 -1.254 0.000 0.753 136 E CB 2.090 31.241 29.700 -0.915 0.000 1.216 136 E HN 0.659 nan 8.360 nan 0.000 0.434 137 K N 0.630 120.469 120.400 -0.935 0.000 2.288 137 K HA 0.058 4.376 4.320 -0.003 0.000 0.201 137 K C 0.171 176.489 176.600 -0.470 0.000 1.048 137 K CA 0.691 56.630 56.287 -0.580 0.000 0.956 137 K CB 0.151 32.491 32.500 -0.267 0.000 0.746 137 K HN 0.285 nan 8.250 nan 0.000 0.461 138 N N 0.474 118.850 118.700 -0.539 0.000 2.581 138 N HA 0.159 4.897 4.740 -0.003 0.000 0.279 138 N C -1.590 173.713 175.510 -0.344 0.000 1.124 138 N CA -0.338 52.514 53.050 -0.331 0.000 0.833 138 N CB 1.145 39.527 38.487 -0.174 0.000 1.338 138 N HN -0.056 nan 8.380 nan 0.000 0.533 139 Y N 1.135 121.404 120.300 -0.052 0.000 2.310 139 Y HA 0.440 4.988 4.550 -0.004 0.000 0.326 139 Y C 1.070 176.977 175.900 0.013 0.000 1.151 139 Y CA -0.432 57.675 58.100 0.011 0.000 1.195 139 Y CB 1.348 39.875 38.460 0.113 0.000 1.210 139 Y HN 0.286 nan 8.280 nan 0.000 0.483 140 I N 4.718 125.397 120.570 0.181 0.000 2.301 140 I HA 0.133 4.301 4.170 -0.003 0.000 0.292 140 I C -0.886 175.298 176.117 0.112 0.000 1.046 140 I CA -0.332 61.032 61.300 0.107 0.000 1.282 140 I CB 0.486 38.528 38.000 0.070 0.000 1.409 140 I HN 0.314 nan 8.210 nan 0.000 0.484 141 L N 7.392 128.665 121.223 0.083 0.000 2.295 141 L HA 0.465 4.803 4.340 -0.003 0.000 0.285 141 L C -0.095 176.835 176.870 0.099 0.000 1.035 141 L CA -0.304 54.565 54.840 0.049 0.000 0.806 141 L CB 1.378 43.422 42.059 -0.025 0.000 1.214 141 L HN 0.451 nan 8.230 nan 0.000 0.426 142 R N 1.523 122.130 120.500 0.180 0.000 2.343 142 R HA 0.661 4.999 4.340 -0.003 0.000 0.320 142 R C -0.766 175.675 176.300 0.236 0.000 0.956 142 R CA -0.255 55.950 56.100 0.175 0.000 0.836 142 R CB 1.144 31.524 30.300 0.133 0.000 1.151 142 R HN 0.777 nan 8.270 nan 0.000 0.450 143 T N -0.556 114.092 114.554 0.156 0.000 2.932 143 T HA 0.257 4.605 4.350 -0.003 0.000 0.289 143 T C 0.533 175.276 174.700 0.070 0.000 1.039 143 T CA -0.908 61.270 62.100 0.130 0.000 1.024 143 T CB 1.557 70.503 68.868 0.129 0.000 1.090 143 T HN 0.414 nan 8.240 nan 0.000 0.496 144 D N 0.601 121.028 120.400 0.044 0.000 2.172 144 D HA -0.138 4.500 4.640 -0.003 0.000 0.196 144 D C 1.834 178.150 176.300 0.027 0.000 0.999 144 D CA 1.947 55.963 54.000 0.026 0.000 0.856 144 D CB -0.104 40.704 40.800 0.014 0.000 0.934 144 D HN 0.799 nan 8.370 nan 0.000 0.453 145 I N -1.852 118.737 120.570 0.032 0.000 3.030 145 I HA 0.057 4.225 4.170 -0.003 0.000 0.270 145 I C 0.381 176.518 176.117 0.033 0.000 1.211 145 I CA 0.071 61.388 61.300 0.027 0.000 1.479 145 I CB 0.121 38.134 38.000 0.022 0.000 1.105 145 I HN -0.063 nan 8.210 nan 0.000 0.447 146 Q N 0.559 120.387 119.800 0.046 0.000 2.903 146 Q HA 0.201 4.539 4.340 -0.003 0.000 0.277 146 Q C -0.873 175.164 176.000 0.062 0.000 0.933 146 Q CA -0.596 55.236 55.803 0.048 0.000 0.822 146 Q CB 0.542 29.306 28.738 0.044 0.000 1.693 146 Q HN 0.153 nan 8.270 nan 0.000 0.447 147 T N 0.136 114.724 114.554 0.056 0.000 2.799 147 T HA 0.679 5.027 4.350 -0.003 0.000 0.286 147 T C 0.042 174.775 174.700 0.055 0.000 0.973 147 T CA 0.270 62.408 62.100 0.063 0.000 1.035 147 T CB 0.966 69.867 68.868 0.055 0.000 0.932 147 T HN 1.138 nan 8.240 nan 0.000 0.469 148 V N 3.003 122.951 119.914 0.057 0.000 3.126 148 V HA 0.750 4.868 4.120 -0.003 0.000 0.314 148 V C -0.949 175.167 176.094 0.037 0.000 1.138 148 V CA -1.300 61.026 62.300 0.044 0.000 1.034 148 V CB 1.795 33.644 31.823 0.042 0.000 1.075 148 V HN 0.934 nan 8.190 nan 0.000 0.442 149 L N 2.146 123.383 121.223 0.024 0.000 2.329 149 L HA 0.845 5.183 4.340 -0.003 0.000 0.279 149 L C -0.296 176.579 176.870 0.008 0.000 1.014 149 L CA -0.272 54.579 54.840 0.019 0.000 0.814 149 L CB 1.562 43.623 42.059 0.004 0.000 1.257 149 L HN 1.242 nan 8.230 nan 0.000 0.424 150 C N 0.765 120.081 119.300 0.027 0.000 3.320 150 C HA 0.919 5.377 4.460 -0.003 0.000 0.335 150 C C -0.127 174.913 174.990 0.083 0.000 1.430 150 C CA -0.636 58.392 59.018 0.018 0.000 1.271 150 C CB 1.173 28.899 27.740 -0.023 0.000 1.609 150 C HN 0.877 nan 8.230 nan 0.000 0.457 151 G N 0.013 108.865 108.800 0.086 0.000 2.495 151 G HA2 0.868 4.826 3.960 -0.003 0.000 0.318 151 G HA3 0.868 4.826 3.960 -0.003 0.000 0.318 151 G C -0.780 174.230 174.900 0.184 0.000 1.257 151 G CA -0.038 45.178 45.100 0.194 0.000 0.962 151 G HN 1.827 nan 8.290 nan 0.000 0.483 152 A N 1.273 124.268 122.820 0.291 0.000 2.318 152 A HA 0.862 5.179 4.320 -0.003 0.000 0.317 152 A C -0.134 177.573 177.584 0.205 0.000 1.159 152 A CA -0.517 51.575 52.037 0.092 0.000 0.799 152 A CB 1.297 20.109 19.000 -0.313 0.000 1.194 152 A HN 1.319 nan 8.150 nan 0.000 0.479 153 V N 0.093 120.010 119.914 0.005 0.000 3.105 153 V HA 0.938 5.056 4.120 -0.003 0.000 0.311 153 V C 0.103 176.098 176.094 -0.165 0.000 1.282 153 V CA -0.695 61.443 62.300 -0.270 0.000 1.065 153 V CB 1.616 33.110 31.823 -0.549 0.000 1.136 153 V HN 1.064 nan 8.190 nan 0.000 0.469 154 S N -0.852 114.685 115.700 -0.272 0.000 2.584 154 S HA 0.590 5.058 4.470 -0.003 0.000 0.280 154 S C -0.385 174.107 174.600 -0.180 0.000 1.162 154 S CA -0.397 57.722 58.200 -0.136 0.000 0.951 154 S CB 1.571 64.714 63.200 -0.094 0.000 1.108 154 S HN 0.643 nan 8.310 nan 0.000 0.464 155 M N 3.526 123.073 119.600 -0.088 0.000 2.571 155 M HA 0.457 4.935 4.480 -0.003 0.000 0.259 155 M C 1.505 177.756 176.300 -0.081 0.000 1.205 155 M CA 1.726 56.954 55.300 -0.120 0.000 1.138 155 M CB 0.614 33.154 32.600 -0.100 0.000 1.329 155 M HN 0.867 nan 8.290 nan 0.000 0.503 156 G N -0.808 107.962 108.800 -0.051 0.000 4.180 156 G HA2 0.041 3.999 3.960 -0.003 0.000 0.166 156 G HA3 0.041 3.999 3.960 -0.003 0.000 0.166 156 G C -0.186 174.682 174.900 -0.053 0.000 0.816 156 G CA -0.484 44.585 45.100 -0.052 0.000 0.880 156 G HN 0.452 nan 8.290 nan 0.000 0.399 157 N N 1.564 120.230 118.700 -0.057 0.000 2.362 157 N HA 0.582 5.320 4.740 -0.003 0.000 0.299 157 N C -3.319 172.085 175.510 -0.177 0.000 1.170 157 N CA -1.721 51.254 53.050 -0.125 0.000 0.825 157 N CB 3.014 41.395 38.487 -0.177 0.000 1.299 157 N HN -0.011 nan 8.380 nan 0.000 0.502 158 P HA 0.152 nan 4.420 nan 0.000 0.275 158 P C -1.177 175.855 177.300 -0.447 0.000 1.227 158 P CA 0.378 63.360 63.100 -0.197 0.000 0.781 158 P CB 0.783 32.432 31.700 -0.085 0.000 0.906 159 H N 0.716 119.693 119.070 -0.155 0.000 2.679 159 H HA 0.307 4.861 4.556 -0.003 0.000 0.360 159 H C -0.613 174.588 175.328 -0.211 0.000 1.105 159 H CA -0.397 55.535 56.048 -0.193 0.000 1.196 159 H CB 2.099 31.764 29.762 -0.163 0.000 1.636 159 H HN 0.485 nan 8.280 nan 0.000 0.531 160 C N 4.724 123.935 119.300 -0.149 0.000 2.364 160 C HA 0.624 5.081 4.460 -0.003 0.000 0.324 160 C C -0.687 174.206 174.990 -0.162 0.000 1.234 160 C CA -0.306 58.599 59.018 -0.188 0.000 1.417 160 C CB -0.533 26.984 27.740 -0.372 0.000 2.101 160 C HN 0.520 nan 8.230 nan 0.000 0.466 161 V N 6.618 126.470 119.914 -0.103 0.000 2.435 161 V HA 0.651 4.769 4.120 -0.003 0.000 0.290 161 V C -0.200 175.811 176.094 -0.140 0.000 1.030 161 V CA -0.358 61.872 62.300 -0.117 0.000 0.881 161 V CB 1.656 33.460 31.823 -0.033 0.000 0.983 161 V HN 0.746 nan 8.190 nan 0.000 0.445 162 V N 4.374 124.156 119.914 -0.220 0.000 2.531 162 V HA 0.394 4.512 4.120 -0.003 0.000 0.301 162 V C -0.202 175.858 176.094 -0.057 0.000 1.034 162 V CA -0.614 61.585 62.300 -0.169 0.000 0.865 162 V CB 1.799 33.439 31.823 -0.306 0.000 0.995 162 V HN 0.919 nan 8.190 nan 0.000 0.424 163 Q N 2.322 122.121 119.800 -0.002 0.000 2.293 163 Q HA 0.673 5.011 4.340 -0.003 0.000 0.251 163 Q C -0.741 175.298 176.000 0.066 0.000 0.930 163 Q CA -0.340 55.483 55.803 0.034 0.000 0.893 163 Q CB 1.883 30.636 28.738 0.024 0.000 1.215 163 Q HN 0.775 nan 8.270 nan 0.000 0.425 164 V N -0.095 119.867 119.914 0.079 0.000 3.040 164 V HA 0.351 4.469 4.120 -0.003 0.000 0.312 164 V C -0.425 175.698 176.094 0.048 0.000 1.115 164 V CA -0.684 61.666 62.300 0.084 0.000 0.998 164 V CB 1.968 33.865 31.823 0.123 0.000 1.042 164 V HN 0.795 nan 8.190 nan 0.000 0.433 165 D N 0.916 121.338 120.400 0.037 0.000 2.084 165 D HA 0.032 4.670 4.640 -0.003 0.000 0.196 165 D C 0.184 176.493 176.300 0.015 0.000 0.985 165 D CA 2.266 56.279 54.000 0.021 0.000 0.826 165 D CB 0.183 40.993 40.800 0.017 0.000 0.978 165 D HN 0.932 nan 8.370 nan 0.000 0.456 166 D N -1.017 119.393 120.400 0.016 0.000 2.788 166 D HA 0.118 4.756 4.640 -0.003 0.000 0.247 166 D C 0.618 176.923 176.300 0.010 0.000 1.236 166 D CA -0.484 53.521 54.000 0.008 0.000 0.898 166 D CB 0.970 41.771 40.800 0.001 0.000 1.401 166 D HN -0.252 nan 8.370 nan 0.000 0.549 167 I N 2.520 123.098 120.570 0.012 0.000 2.248 167 I HA -0.198 3.970 4.170 -0.003 0.000 0.248 167 I C 1.775 177.887 176.117 -0.008 0.000 1.107 167 I CA 1.397 62.707 61.300 0.017 0.000 1.373 167 I CB -0.456 37.557 38.000 0.023 0.000 1.055 167 I HN 0.665 nan 8.210 nan 0.000 0.418 168 Q N -0.316 119.478 119.800 -0.010 0.000 2.230 168 Q HA -0.069 4.269 4.340 -0.003 0.000 0.202 168 Q C 1.884 177.864 176.000 -0.032 0.000 0.963 168 Q CA 1.678 57.470 55.803 -0.019 0.000 0.866 168 Q CB -0.480 28.251 28.738 -0.011 0.000 0.931 168 Q HN 0.646 nan 8.270 nan 0.000 0.452 169 T N -2.850 111.687 114.554 -0.029 0.000 3.105 169 T HA 0.516 4.864 4.350 -0.003 0.000 0.253 169 T C 0.623 175.291 174.700 -0.053 0.000 1.047 169 T CA 0.089 62.167 62.100 -0.035 0.000 0.944 169 T CB 0.206 69.062 68.868 -0.020 0.000 1.016 169 T HN 0.139 nan 8.240 nan 0.000 0.544 170 A N 2.262 125.040 122.820 -0.071 0.000 2.491 170 A HA 0.316 4.634 4.320 -0.003 0.000 0.261 170 A C 0.762 178.212 177.584 -0.223 0.000 1.101 170 A CA -0.440 51.530 52.037 -0.112 0.000 0.772 170 A CB -0.369 18.563 19.000 -0.114 0.000 1.043 170 A HN 0.313 nan 8.150 nan 0.000 0.501 171 N N 3.169 121.764 118.700 -0.175 0.000 3.059 171 N HA 0.058 4.796 4.740 -0.003 0.000 0.321 171 N C 0.918 176.209 175.510 -0.364 0.000 1.224 171 N CA 0.129 53.066 53.050 -0.188 0.000 1.197 171 N CB -0.269 38.170 38.487 -0.081 0.000 1.453 171 N HN 0.361 nan 8.380 nan 0.000 0.544 172 V N 0.971 120.538 119.914 -0.579 0.000 2.453 172 V HA -0.185 3.933 4.120 -0.003 0.000 0.247 172 V C 1.666 177.523 176.094 -0.395 0.000 1.048 172 V CA 1.426 63.218 62.300 -0.846 0.000 1.049 172 V CB -0.367 31.003 31.823 -0.755 0.000 0.672 172 V HN 0.429 nan 8.190 nan 0.000 0.457 173 E N 0.167 120.229 120.200 -0.229 0.000 2.085 173 E HA -0.241 4.107 4.350 -0.003 0.000 0.194 173 E C 2.214 178.735 176.600 -0.132 0.000 0.994 173 E CA 1.500 57.828 56.400 -0.120 0.000 0.801 173 E CB -0.221 29.438 29.700 -0.068 0.000 0.743 173 E HN 0.628 nan 8.360 nan 0.000 0.453 174 Q N -0.486 119.238 119.800 -0.128 0.000 2.200 174 Q HA 0.125 4.463 4.340 -0.003 0.000 0.197 174 Q C 2.306 178.255 176.000 -0.086 0.000 0.953 174 Q CA 0.396 56.147 55.803 -0.087 0.000 0.851 174 Q CB 0.101 28.808 28.738 -0.052 0.000 0.938 174 Q HN 0.263 nan 8.270 nan 0.000 0.488 175 L N -0.072 121.111 121.223 -0.066 0.000 2.072 175 L HA -0.078 4.260 4.340 -0.003 0.000 0.205 175 L C 2.325 179.208 176.870 0.021 0.000 1.079 175 L CA 1.048 55.912 54.840 0.040 0.000 0.752 175 L CB -0.816 41.357 42.059 0.191 0.000 0.906 175 L HN 0.348 nan 8.230 nan 0.000 0.436 176 G N 0.999 109.751 108.800 -0.079 0.000 2.631 176 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.219 176 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.219 176 G C -0.788 173.681 174.900 -0.718 0.000 1.214 176 G CA 1.086 45.946 45.100 -0.399 0.000 0.785 176 G HN 0.314 nan 8.290 nan 0.000 0.596 177 P HA -0.042 nan 4.420 nan 0.000 0.218 177 P C 1.973 179.223 177.300 -0.083 0.000 1.148 177 P CA 0.456 63.376 63.100 -0.300 0.000 0.822 177 P CB -0.048 31.578 31.700 -0.123 0.000 0.784 178 L N -1.329 119.855 121.223 -0.065 0.000 2.046 178 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 178 L C 2.341 179.273 176.870 0.103 0.000 1.077 178 L CA 1.791 56.648 54.840 0.029 0.000 0.747 178 L CB -1.481 40.605 42.059 0.044 0.000 0.896 178 L HN -0.058 nan 8.230 nan 0.000 0.432 179 L N -1.518 119.743 121.223 0.064 0.000 2.095 179 L HA -0.118 4.220 4.340 -0.003 0.000 0.204 179 L C 2.499 179.381 176.870 0.021 0.000 1.080 179 L CA 0.783 55.667 54.840 0.073 0.000 0.759 179 L CB -0.651 41.383 42.059 -0.043 0.000 0.914 179 L HN 0.309 nan 8.230 nan 0.000 0.439 180 E N 0.757 120.958 120.200 0.001 0.000 2.065 180 E HA -0.213 4.135 4.350 -0.003 0.000 0.201 180 E C 0.700 177.332 176.600 0.053 0.000 1.016 180 E CA 1.461 57.884 56.400 0.038 0.000 0.818 180 E CB 0.068 29.914 29.700 0.245 0.000 0.749 180 E HN 0.301 nan 8.360 nan 0.000 0.453 181 S N 0.823 116.583 115.700 0.100 0.000 2.835 181 S HA 0.122 4.590 4.470 -0.003 0.000 0.194 181 S C -0.308 174.382 174.600 0.150 0.000 1.364 181 S CA -0.429 57.837 58.200 0.111 0.000 1.167 181 S CB 0.153 63.401 63.200 0.079 0.000 1.223 181 S HN 0.242 nan 8.310 nan 0.000 0.512 182 H N 1.876 121.041 119.070 0.158 0.000 2.472 182 H HA 0.175 4.729 4.556 -0.003 0.000 0.335 182 H C 1.022 176.471 175.328 0.203 0.000 1.136 182 H CA -0.181 55.992 56.048 0.209 0.000 1.264 182 H CB 1.161 31.135 29.762 0.354 0.000 1.486 182 H HN 0.460 nan 8.280 nan 0.000 0.517 183 E N 2.966 123.159 120.200 -0.012 0.000 2.150 183 E HA -0.134 4.214 4.350 -0.003 0.000 0.193 183 E C 1.588 178.299 176.600 0.185 0.000 0.985 183 E CA 0.738 57.177 56.400 0.064 0.000 0.814 183 E CB 0.078 29.741 29.700 -0.062 0.000 0.752 183 E HN 0.472 nan 8.360 nan 0.000 0.466 184 R N -0.252 120.499 120.500 0.418 0.000 2.339 184 R HA 0.059 4.397 4.340 -0.003 0.000 0.199 184 R C -0.392 175.821 176.300 -0.146 0.000 1.018 184 R CA 0.336 56.461 56.100 0.041 0.000 1.036 184 R CB 0.038 30.300 30.300 -0.063 0.000 0.899 184 R HN 0.110 nan 8.270 nan 0.000 0.473 185 F N -0.085 120.011 119.950 0.243 0.000 2.451 185 F HA 0.311 4.836 4.527 -0.003 0.000 0.367 185 F C -1.626 174.234 175.800 0.100 0.000 1.100 185 F CA -2.793 55.317 58.000 0.183 0.000 1.171 185 F CB 1.715 40.803 39.000 0.146 0.000 1.405 185 F HN -0.187 nan 8.300 nan 0.000 0.482 186 P HA -0.228 nan 4.420 nan 0.000 0.218 186 P C 0.575 177.940 177.300 0.109 0.000 1.154 186 P CA 1.598 64.762 63.100 0.108 0.000 0.872 186 P CB 0.300 32.036 31.700 0.061 0.000 0.790 187 E N -1.786 118.492 120.200 0.130 0.000 2.609 187 E HA 0.231 4.579 4.350 -0.003 0.000 0.208 187 E C -0.100 176.542 176.600 0.070 0.000 1.013 187 E CA -0.323 56.125 56.400 0.079 0.000 1.093 187 E CB -0.073 29.657 29.700 0.050 0.000 1.129 187 E HN -0.035 nan 8.360 nan 0.000 0.450 188 R N -2.144 118.427 120.500 0.117 0.000 3.847 188 R HA -0.174 4.164 4.340 -0.003 0.000 0.489 188 R C -0.948 175.300 176.300 -0.088 0.000 0.241 188 R CA 0.883 57.014 56.100 0.052 0.000 1.532 188 R CB -0.907 29.400 30.300 0.011 0.000 1.049 188 R HN 0.104 nan 8.270 nan 0.000 0.543 189 V N -0.396 119.368 119.914 -0.251 0.000 3.282 189 V HA 0.393 4.511 4.120 -0.003 0.000 0.295 189 V C -1.566 174.325 176.094 -0.338 0.000 1.451 189 V CA -0.870 61.158 62.300 -0.454 0.000 1.062 189 V CB 2.529 33.680 31.823 -1.120 0.000 1.128 189 V HN 0.721 nan 8.190 nan 0.000 0.456 190 N N 3.015 121.486 118.700 -0.381 0.000 2.439 190 N HA 0.563 5.301 4.740 -0.003 0.000 0.249 190 N C -0.235 175.198 175.510 -0.128 0.000 1.003 190 N CA 0.151 53.072 53.050 -0.214 0.000 0.942 190 N CB 1.677 39.974 38.487 -0.315 0.000 1.115 190 N HN 0.900 nan 8.380 nan 0.000 0.505 191 A N 1.799 124.601 122.820 -0.030 0.000 2.310 191 A HA 0.576 4.894 4.320 -0.003 0.000 0.300 191 A C 0.735 178.284 177.584 -0.059 0.000 1.269 191 A CA -0.509 51.458 52.037 -0.116 0.000 0.909 191 A CB 0.069 19.024 19.000 -0.075 0.000 1.144 191 A HN 0.556 nan 8.150 nan 0.000 0.540 192 G N 1.392 110.072 108.800 -0.200 0.000 2.416 192 G HA2 0.596 4.554 3.960 -0.003 0.000 0.324 192 G HA3 0.596 4.554 3.960 -0.003 0.000 0.324 192 G C -0.954 173.773 174.900 -0.288 0.000 1.194 192 G CA -0.413 44.639 45.100 -0.081 0.000 0.922 192 G HN 0.450 nan 8.290 nan 0.000 0.467 193 F N 1.982 121.950 119.950 0.030 0.000 2.402 193 F HA 0.561 5.086 4.527 -0.004 0.000 0.355 193 F C 0.533 176.344 175.800 0.019 0.000 1.123 193 F CA -0.904 57.108 58.000 0.020 0.000 1.021 193 F CB 2.057 41.067 39.000 0.016 0.000 1.160 193 F HN 0.480 nan 8.300 nan 0.000 0.451 194 M N 2.896 122.575 119.600 0.132 0.000 2.465 194 M HA 0.567 5.045 4.480 -0.003 0.000 0.316 194 M C -1.486 174.856 176.300 0.070 0.000 1.121 194 M CA -0.603 54.751 55.300 0.089 0.000 0.934 194 M CB 2.595 35.226 32.600 0.052 0.000 1.692 194 M HN 0.573 nan 8.290 nan 0.000 0.444 195 Q N 3.911 123.739 119.800 0.047 0.000 2.333 195 Q HA 0.441 4.779 4.340 -0.003 0.000 0.268 195 Q C -1.524 174.472 176.000 -0.006 0.000 1.007 195 Q CA -0.752 55.064 55.803 0.022 0.000 0.810 195 Q CB 1.595 30.340 28.738 0.011 0.000 1.264 195 Q HN 0.883 nan 8.270 nan 0.000 0.452 196 I N 5.780 126.348 120.570 -0.003 0.000 2.352 196 I HA 0.067 4.235 4.170 -0.003 0.000 0.290 196 I C 0.829 176.922 176.117 -0.040 0.000 1.036 196 I CA 0.103 61.395 61.300 -0.012 0.000 1.336 196 I CB 0.559 38.565 38.000 0.010 0.000 1.407 196 I HN 0.762 nan 8.210 nan 0.000 0.497 197 I N 5.979 126.497 120.570 -0.087 0.000 2.681 197 I HA 0.007 4.175 4.170 -0.003 0.000 0.247 197 I C 0.816 176.912 176.117 -0.034 0.000 1.091 197 I CA 0.896 62.131 61.300 -0.109 0.000 1.442 197 I CB 0.129 37.955 38.000 -0.291 0.000 1.219 197 I HN 0.628 nan 8.210 nan 0.000 0.451 198 N N -0.949 117.754 118.700 0.005 0.000 3.091 198 N HA 0.320 5.058 4.740 -0.003 0.000 0.329 198 N C -0.080 175.466 175.510 0.059 0.000 1.430 198 N CA -0.763 52.317 53.050 0.049 0.000 0.755 198 N CB 0.879 39.423 38.487 0.094 0.000 1.626 198 N HN -0.161 nan 8.380 nan 0.000 0.614 199 K N 0.302 120.738 120.400 0.059 0.000 2.444 199 K HA 0.073 4.391 4.320 -0.003 0.000 0.193 199 K C -0.302 176.342 176.600 0.074 0.000 1.024 199 K CA 0.864 57.186 56.287 0.057 0.000 1.077 199 K CB 0.116 32.642 32.500 0.043 0.000 0.833 199 K HN 0.511 nan 8.250 nan 0.000 0.517 200 E N -0.419 119.838 120.200 0.095 0.000 2.921 200 E HA 0.063 4.411 4.350 -0.003 0.000 0.203 200 E C -1.011 175.685 176.600 0.160 0.000 0.975 200 E CA -0.110 56.351 56.400 0.102 0.000 1.225 200 E CB 0.647 30.389 29.700 0.070 0.000 1.048 200 E HN 0.051 nan 8.360 nan 0.000 0.477 201 H N 0.970 120.062 119.070 0.036 0.000 3.128 201 H HA 0.444 4.999 4.556 -0.003 0.000 0.336 201 H C -1.656 173.694 175.328 0.036 0.000 1.026 201 H CA -1.368 54.701 56.048 0.034 0.000 1.376 201 H CB 0.461 30.241 29.762 0.029 0.000 1.882 201 H HN 0.187 nan 8.280 nan 0.000 0.479 202 I N 0.876 121.599 120.570 0.254 0.000 2.802 202 I HA 0.590 4.758 4.170 -0.003 0.000 0.298 202 I C -1.298 174.856 176.117 0.062 0.000 1.176 202 I CA -0.909 60.415 61.300 0.039 0.000 1.025 202 I CB 2.601 40.640 38.000 0.065 0.000 1.243 202 I HN 0.263 nan 8.210 nan 0.000 0.424 203 K N 4.178 124.575 120.400 -0.006 0.000 2.156 203 K HA 0.835 5.153 4.320 -0.003 0.000 0.254 203 K C -1.262 175.371 176.600 0.054 0.000 0.950 203 K CA -0.833 55.474 56.287 0.034 0.000 0.849 203 K CB 2.544 35.044 32.500 -0.001 0.000 1.100 203 K HN 0.676 nan 8.250 nan 0.000 0.434 204 L N 0.322 121.588 121.223 0.071 0.000 2.568 204 L HA 0.556 4.894 4.340 -0.003 0.000 0.257 204 L C -1.848 175.083 176.870 0.102 0.000 1.024 204 L CA -0.557 54.336 54.840 0.089 0.000 0.854 204 L CB 2.241 44.346 42.059 0.076 0.000 1.460 204 L HN 0.565 nan 8.230 nan 0.000 0.409 205 R N 2.132 122.723 120.500 0.151 0.000 2.515 205 R HA 0.710 5.048 4.340 -0.003 0.000 0.291 205 R C -1.700 174.752 176.300 0.253 0.000 1.046 205 R CA -0.752 55.444 56.100 0.159 0.000 0.914 205 R CB 2.278 32.649 30.300 0.117 0.000 1.191 205 R HN 0.482 nan 8.270 nan 0.000 0.435 206 V N 2.508 122.538 119.914 0.194 0.000 2.630 206 V HA 0.328 4.446 4.120 -0.003 0.000 0.305 206 V C -0.835 175.406 176.094 0.245 0.000 1.046 206 V CA -0.859 61.573 62.300 0.219 0.000 0.934 206 V CB 1.629 33.533 31.823 0.134 0.000 1.003 206 V HN 0.684 nan 8.190 nan 0.000 0.451 207 Y N 2.826 123.216 120.300 0.151 0.000 2.919 207 Y HA 0.397 4.945 4.550 -0.003 0.000 0.341 207 Y C 0.678 176.602 175.900 0.040 0.000 1.045 207 Y CA -0.620 57.545 58.100 0.108 0.000 1.218 207 Y CB 0.351 38.921 38.460 0.183 0.000 1.137 207 Y HN 0.762 nan 8.280 nan 0.000 0.577 208 E N 5.022 125.137 120.200 -0.141 0.000 2.529 208 E HA -0.061 4.287 4.350 -0.003 0.000 0.259 208 E C 0.035 176.507 176.600 -0.213 0.000 0.966 208 E CA -0.144 56.172 56.400 -0.141 0.000 0.937 208 E CB 0.444 30.071 29.700 -0.123 0.000 0.923 208 E HN 0.583 nan 8.360 nan 0.000 0.468 209 R N 2.214 122.644 120.500 -0.116 0.000 2.570 209 R HA 0.056 4.394 4.340 -0.003 0.000 0.277 209 R C 0.736 176.979 176.300 -0.095 0.000 1.039 209 R CA 0.709 56.764 56.100 -0.076 0.000 1.065 209 R CB 0.155 30.408 30.300 -0.077 0.000 0.964 209 R HN 0.805 nan 8.270 nan 0.000 0.428 210 G N 1.655 110.415 108.800 -0.067 0.000 2.196 210 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.268 210 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.268 210 G C 0.484 175.325 174.900 -0.098 0.000 0.975 210 G CA 0.665 45.729 45.100 -0.061 0.000 0.648 210 G HN 1.012 nan 8.290 nan 0.000 0.538 211 A N -1.835 120.880 122.820 -0.175 0.000 1.853 211 A HA 0.769 5.087 4.320 -0.003 0.000 0.204 211 A C 2.027 179.427 177.584 -0.306 0.000 1.724 211 A CA 1.780 53.704 52.037 -0.188 0.000 1.105 211 A CB 0.151 19.060 19.000 -0.153 0.000 1.101 211 A HN 2.525 nan 8.150 nan 0.000 0.495 212 G N -0.285 108.158 108.800 -0.596 0.000 2.447 212 G HA2 0.030 3.988 3.960 -0.003 0.000 0.220 212 G HA3 0.030 3.988 3.960 -0.003 0.000 0.220 212 G C -0.404 174.141 174.900 -0.592 0.000 1.261 212 G CA -0.059 44.446 45.100 -0.992 0.000 1.000 212 G HN 0.836 nan 8.290 nan 0.000 0.515 213 E N 0.490 120.521 120.200 -0.283 0.000 2.290 213 E HA 0.541 4.889 4.350 -0.003 0.000 0.277 213 E C 0.929 177.494 176.600 -0.058 0.000 1.035 213 E CA 0.381 56.750 56.400 -0.052 0.000 0.873 213 E CB 0.443 30.186 29.700 0.071 0.000 1.029 213 E HN 0.887 nan 8.360 nan 0.000 0.419 214 T N 1.172 115.704 114.554 -0.037 0.000 2.807 214 T HA 0.188 4.536 4.350 -0.003 0.000 0.277 214 T C 0.942 175.639 174.700 -0.005 0.000 1.006 214 T CA -0.774 61.307 62.100 -0.032 0.000 1.006 214 T CB 1.316 70.161 68.868 -0.037 0.000 1.274 214 T HN 0.378 nan 8.240 nan 0.000 0.569 215 Q N 0.253 120.048 119.800 -0.009 0.000 2.020 215 Q HA 0.206 4.544 4.340 -0.003 0.000 0.202 215 Q C 0.678 176.694 176.000 0.027 0.000 0.982 215 Q CA 1.732 57.538 55.803 0.006 0.000 0.838 215 Q CB -0.552 28.183 28.738 -0.005 0.000 0.899 215 Q HN 0.950 nan 8.270 nan 0.000 0.423 216 A N -1.321 121.519 122.820 0.034 0.000 2.566 216 A HA 0.458 4.776 4.320 -0.003 0.000 0.297 216 A C -1.533 176.082 177.584 0.052 0.000 1.059 216 A CA -0.556 51.511 52.037 0.049 0.000 0.691 216 A CB 1.331 20.368 19.000 0.062 0.000 1.282 216 A HN 0.236 nan 8.150 nan 0.000 0.401 217 c N 2.522 121.151 118.600 0.049 0.000 2.386 217 c HA 0.626 5.194 4.570 -0.003 0.000 0.318 217 c C 1.620 175.729 174.090 0.032 0.000 1.128 217 c CA 0.311 56.669 56.329 0.049 0.000 1.438 217 c CB -0.284 42.261 42.510 0.059 0.000 1.987 217 c HN 1.437 nan 8.230 nan 0.000 0.426 218 G N 3.294 112.113 108.800 0.033 0.000 2.553 218 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.218 218 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.218 218 G C 1.822 176.700 174.900 -0.038 0.000 1.195 218 G CA 1.528 46.633 45.100 0.008 0.000 0.779 218 G HN 0.725 nan 8.290 nan 0.000 0.577 219 S N 0.579 116.261 115.700 -0.031 0.000 2.372 219 S HA -0.145 4.323 4.470 -0.003 0.000 0.227 219 S C 2.504 176.890 174.600 -0.357 0.000 1.044 219 S CA 1.632 59.769 58.200 -0.105 0.000 1.050 219 S CB -0.784 62.481 63.200 0.108 0.000 0.901 219 S HN 0.630 nan 8.310 nan 0.000 0.447 220 G N 0.969 109.643 108.800 -0.211 0.000 2.440 220 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.218 220 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.218 220 G C 1.561 176.335 174.900 -0.211 0.000 1.154 220 G CA 1.060 46.006 45.100 -0.257 0.000 0.767 220 G HN 0.608 nan 8.290 nan 0.000 0.552 221 A N 0.029 122.780 122.820 -0.115 0.000 1.902 221 A HA -0.090 4.228 4.320 -0.003 0.000 0.217 221 A C 2.622 180.142 177.584 -0.106 0.000 1.181 221 A CA 1.853 53.849 52.037 -0.068 0.000 0.623 221 A CB -1.018 17.969 19.000 -0.022 0.000 0.818 221 A HN 0.441 nan 8.150 nan 0.000 0.443 222 C N -0.998 118.205 119.300 -0.162 0.000 2.436 222 C HA 0.035 4.493 4.460 -0.003 0.000 0.277 222 C C 3.331 178.166 174.990 -0.259 0.000 1.241 222 C CA 0.824 59.724 59.018 -0.196 0.000 1.721 222 C CB -1.456 26.148 27.740 -0.226 0.000 2.043 222 C HN 0.711 nan 8.230 nan 0.000 0.472 223 A N 0.806 123.403 122.820 -0.372 0.000 1.883 223 A HA -0.014 4.303 4.320 -0.003 0.000 0.217 223 A C 2.397 179.876 177.584 -0.175 0.000 1.186 223 A CA 2.461 54.282 52.037 -0.360 0.000 0.624 223 A CB -1.141 17.525 19.000 -0.557 0.000 0.822 223 A HN 0.614 nan 8.150 nan 0.000 0.444 224 A N -0.519 122.218 122.820 -0.138 0.000 1.873 224 A HA -0.109 4.209 4.320 -0.003 0.000 0.218 224 A C 2.234 179.828 177.584 0.017 0.000 1.193 224 A CA 2.204 54.217 52.037 -0.039 0.000 0.629 224 A CB -1.184 17.802 19.000 -0.024 0.000 0.826 224 A HN 0.553 nan 8.150 nan 0.000 0.447 225 V N -0.182 119.738 119.914 0.010 0.000 2.490 225 V HA -0.225 3.892 4.120 -0.003 0.000 0.250 225 V C 2.977 179.153 176.094 0.136 0.000 1.061 225 V CA 1.832 64.176 62.300 0.074 0.000 1.064 225 V CB -1.446 30.420 31.823 0.070 0.000 0.670 225 V HN 0.654 nan 8.190 nan 0.000 0.461 226 A N 1.067 123.913 122.820 0.043 0.000 1.845 226 A HA -0.179 4.139 4.320 -0.003 0.000 0.215 226 A C 2.455 180.296 177.584 0.427 0.000 1.195 226 A CA 2.531 54.621 52.037 0.089 0.000 0.616 226 A CB -0.996 17.844 19.000 -0.268 0.000 0.832 226 A HN 0.660 nan 8.150 nan 0.000 0.443 227 V N -1.378 118.769 119.914 0.389 0.000 2.392 227 V HA -0.103 4.015 4.120 -0.003 0.000 0.249 227 V C 2.337 178.573 176.094 0.238 0.000 1.059 227 V CA 2.310 64.855 62.300 0.408 0.000 1.051 227 V CB -1.850 30.137 31.823 0.273 0.000 0.658 227 V HN 0.473 nan 8.190 nan 0.000 0.455 228 G N 0.236 109.149 108.800 0.187 0.000 2.418 228 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.217 228 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.217 228 G C 1.583 176.579 174.900 0.160 0.000 1.158 228 G CA 1.256 46.439 45.100 0.140 0.000 0.771 228 G HN 0.557 nan 8.290 nan 0.000 0.545 229 I N 0.295 121.012 120.570 0.244 0.000 2.286 229 I HA -0.101 4.067 4.170 -0.003 0.000 0.245 229 I C 2.762 179.001 176.117 0.204 0.000 1.104 229 I CA 0.859 62.308 61.300 0.249 0.000 1.397 229 I CB -0.113 38.137 38.000 0.416 0.000 1.072 229 I HN 0.170 nan 8.210 nan 0.000 0.417 230 M N 0.411 120.174 119.600 0.272 0.000 2.175 230 M HA -0.228 4.250 4.480 -0.003 0.000 0.264 230 M C 2.031 178.343 176.300 0.020 0.000 1.063 230 M CA 1.890 57.249 55.300 0.099 0.000 1.119 230 M CB -0.486 32.065 32.600 -0.083 0.000 1.377 230 M HN 0.231 nan 8.290 nan 0.000 0.415 231 Q N -0.439 119.390 119.800 0.049 0.000 2.435 231 Q HA 0.069 4.407 4.340 -0.003 0.000 0.207 231 Q C 0.866 176.875 176.000 0.015 0.000 0.956 231 Q CA 0.826 56.638 55.803 0.014 0.000 0.917 231 Q CB 0.002 28.754 28.738 0.024 0.000 0.997 231 Q HN 0.831 nan 8.270 nan 0.000 0.497 232 G N -0.006 108.814 108.800 0.034 0.000 2.143 232 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.248 232 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.248 232 G C 0.452 175.368 174.900 0.027 0.000 0.991 232 G CA 0.409 45.523 45.100 0.023 0.000 0.689 232 G HN 0.360 nan 8.290 nan 0.000 0.522 233 L N -1.000 120.247 121.223 0.041 0.000 2.416 233 L HA 0.454 4.792 4.340 -0.003 0.000 0.216 233 L C 1.258 178.157 176.870 0.049 0.000 1.098 233 L CA 0.481 55.343 54.840 0.038 0.000 0.840 233 L CB 0.093 42.175 42.059 0.037 0.000 0.981 233 L HN 0.231 nan 8.230 nan 0.000 0.462 234 L N -1.035 120.228 121.223 0.068 0.000 2.354 234 L HA 0.369 4.707 4.340 -0.003 0.000 0.269 234 L C -0.634 176.281 176.870 0.075 0.000 1.005 234 L CA -0.603 54.284 54.840 0.078 0.000 0.819 234 L CB 1.947 44.067 42.059 0.102 0.000 1.311 234 L HN -0.014 nan 8.230 nan 0.000 0.423 235 N N 0.131 118.871 118.700 0.067 0.000 2.405 235 N HA 0.249 4.987 4.740 -0.003 0.000 0.269 235 N C -0.757 174.795 175.510 0.070 0.000 1.249 235 N CA -0.666 52.415 53.050 0.051 0.000 0.974 235 N CB 0.600 39.110 38.487 0.039 0.000 1.204 235 N HN 0.552 nan 8.380 nan 0.000 0.565 236 N N 1.118 119.846 118.700 0.046 0.000 2.525 236 N HA 0.197 4.935 4.740 -0.003 0.000 0.271 236 N C -1.219 174.335 175.510 0.073 0.000 1.194 236 N CA -0.190 52.898 53.050 0.063 0.000 0.964 236 N CB 0.331 38.819 38.487 0.002 0.000 1.126 236 N HN 0.430 nan 8.380 nan 0.000 0.452 237 N N -0.329 118.434 118.700 0.105 0.000 2.469 237 N HA -0.137 4.601 4.740 -0.003 0.000 0.283 237 N C -1.756 173.801 175.510 0.079 0.000 1.326 237 N CA 0.258 53.361 53.050 0.088 0.000 0.646 237 N CB -0.804 37.717 38.487 0.056 0.000 0.894 237 N HN 0.197 nan 8.380 nan 0.000 0.533 238 V N 1.630 121.599 119.914 0.091 0.000 2.735 238 V HA 0.411 4.529 4.120 -0.003 0.000 0.310 238 V C 0.485 176.622 176.094 0.072 0.000 1.061 238 V CA -0.792 61.560 62.300 0.087 0.000 0.913 238 V CB 2.392 34.279 31.823 0.107 0.000 1.005 238 V HN 0.484 nan 8.190 nan 0.000 0.428 239 Q N 2.340 122.175 119.800 0.059 0.000 2.257 239 Q HA 0.604 4.941 4.340 -0.003 0.000 0.255 239 Q C -1.549 174.513 176.000 0.103 0.000 0.920 239 Q CA -0.409 55.408 55.803 0.023 0.000 0.927 239 Q CB 1.812 30.479 28.738 -0.118 0.000 1.229 239 Q HN 0.613 nan 8.270 nan 0.000 0.433 240 V N 4.201 124.165 119.914 0.083 0.000 2.347 240 V HA 0.203 4.321 4.120 -0.003 0.000 0.280 240 V C -0.857 175.300 176.094 0.106 0.000 1.021 240 V CA -0.772 61.591 62.300 0.106 0.000 0.847 240 V CB 1.534 33.397 31.823 0.067 0.000 0.990 240 V HN 0.778 nan 8.190 nan 0.000 0.444 241 D N 5.159 125.651 120.400 0.153 0.000 2.411 241 D HA 0.523 5.161 4.640 -0.003 0.000 0.225 241 D C -0.205 176.152 176.300 0.094 0.000 1.156 241 D CA 0.125 54.207 54.000 0.138 0.000 0.874 241 D CB 1.106 42.033 40.800 0.212 0.000 1.034 241 D HN 0.331 nan 8.370 nan 0.000 0.502 242 L N 3.446 124.713 121.223 0.075 0.000 2.400 242 L HA 0.380 4.718 4.340 -0.003 0.000 0.264 242 L C -1.122 175.782 176.870 0.057 0.000 1.061 242 L CA -1.720 53.159 54.840 0.064 0.000 0.799 242 L CB 0.997 43.090 42.059 0.058 0.000 1.240 242 L HN 0.173 nan 8.230 nan 0.000 0.461 243 P HA -0.119 nan 4.420 nan 0.000 0.215 243 P C 1.250 178.574 177.300 0.040 0.000 1.153 243 P CA 1.234 64.358 63.100 0.040 0.000 0.853 243 P CB 0.144 31.863 31.700 0.031 0.000 0.788 244 G N -1.495 107.332 108.800 0.044 0.000 2.394 244 G HA2 0.274 4.232 3.960 -0.003 0.000 0.215 244 G HA3 0.274 4.232 3.960 -0.003 0.000 0.215 244 G C 0.742 175.679 174.900 0.061 0.000 1.165 244 G CA 0.905 46.035 45.100 0.050 0.000 0.784 244 G HN 0.591 nan 8.290 nan 0.000 0.535 245 G N -1.641 107.195 108.800 0.060 0.000 2.428 245 G HA2 0.452 4.410 3.960 -0.003 0.000 0.305 245 G HA3 0.452 4.410 3.960 -0.003 0.000 0.305 245 G C -1.416 173.516 174.900 0.054 0.000 1.260 245 G CA 0.104 45.239 45.100 0.059 0.000 0.853 245 G HN 0.241 nan 8.290 nan 0.000 0.480 246 S N -1.089 114.637 115.700 0.044 0.000 2.621 246 S HA 0.887 5.355 4.470 -0.003 0.000 0.302 246 S C -0.728 173.890 174.600 0.029 0.000 1.093 246 S CA -0.498 57.724 58.200 0.036 0.000 1.017 246 S CB 1.045 64.256 63.200 0.017 0.000 1.077 246 S HN 0.512 nan 8.310 nan 0.000 0.517 247 L N 2.117 123.358 121.223 0.029 0.000 2.472 247 L HA 0.508 4.846 4.340 -0.003 0.000 0.260 247 L C -1.402 175.484 176.870 0.027 0.000 0.963 247 L CA -0.717 54.139 54.840 0.027 0.000 0.829 247 L CB 2.081 44.159 42.059 0.031 0.000 1.348 247 L HN 0.502 nan 8.230 nan 0.000 0.408 248 M N 3.945 123.562 119.600 0.029 0.000 2.055 248 M HA 0.441 4.919 4.480 -0.003 0.000 0.347 248 M C -0.718 175.618 176.300 0.060 0.000 1.123 248 M CA -0.355 54.967 55.300 0.036 0.000 1.035 248 M CB 0.475 33.091 32.600 0.026 0.000 1.484 248 M HN 0.161 nan 8.290 nan 0.000 0.428 249 I N 3.150 123.762 120.570 0.070 0.000 2.353 249 I HA 0.363 4.531 4.170 -0.003 0.000 0.293 249 I C 0.017 176.216 176.117 0.137 0.000 0.992 249 I CA -0.286 61.070 61.300 0.093 0.000 1.268 249 I CB 1.253 39.295 38.000 0.071 0.000 1.387 249 I HN 0.641 nan 8.210 nan 0.000 0.478 250 E N 6.289 126.605 120.200 0.194 0.000 2.248 250 E HA 0.471 4.818 4.350 -0.003 0.000 0.267 250 E C -2.172 174.656 176.600 0.379 0.000 0.877 250 E CA -0.594 55.958 56.400 0.253 0.000 0.759 250 E CB 2.138 31.987 29.700 0.248 0.000 1.182 250 E HN 0.497 nan 8.360 nan 0.000 0.418 251 W N 3.607 124.961 121.300 0.090 0.000 3.707 251 W HA 0.357 5.015 4.660 -0.004 0.000 0.294 251 W C -1.683 174.850 176.519 0.025 0.000 1.248 251 W CA -0.730 56.652 57.345 0.062 0.000 1.217 251 W CB 1.108 30.602 29.460 0.056 0.000 1.306 251 W HN 0.598 nan 8.180 nan 0.000 0.532 252 N N 3.749 122.167 118.700 -0.471 0.000 2.538 252 N HA 0.504 5.242 4.740 -0.003 0.000 0.291 252 N C 0.277 175.280 175.510 -0.845 0.000 1.323 252 N CA 0.380 53.055 53.050 -0.625 0.000 0.934 252 N CB 0.919 38.997 38.487 -0.681 0.000 1.255 252 N HN 0.796 nan 8.380 nan 0.000 0.509 253 G N -0.015 107.904 108.800 -1.468 0.000 2.757 253 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.638 253 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.638 253 G C -0.155 174.295 174.900 -0.751 0.000 1.344 253 G CA -0.578 43.783 45.100 -1.232 0.000 0.855 253 G HN 0.505 nan 8.290 nan 0.000 0.537 254 V N -1.149 118.656 119.914 -0.182 0.000 2.901 254 V HA 0.529 4.647 4.120 -0.003 0.000 0.307 254 V C 1.902 178.070 176.094 0.123 0.000 1.084 254 V CA 1.217 63.638 62.300 0.202 0.000 1.184 254 V CB 0.711 32.627 31.823 0.156 0.000 0.941 254 V HN 3.045 nan 8.190 nan 0.000 0.493 255 G N 2.244 111.121 108.800 0.128 0.000 2.159 255 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.256 255 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.256 255 G C -0.141 174.610 174.900 -0.248 0.000 0.977 255 G CA 0.598 45.657 45.100 -0.068 0.000 0.652 255 G HN 1.402 nan 8.290 nan 0.000 0.531 256 H N 0.451 119.609 119.070 0.146 0.000 2.679 256 H HA 0.528 5.082 4.556 -0.003 0.000 0.360 256 H C -2.365 173.136 175.328 0.289 0.000 1.105 256 H CA -1.406 54.729 56.048 0.146 0.000 1.196 256 H CB 2.692 32.461 29.762 0.012 0.000 1.636 256 H HN 0.127 nan 8.280 nan 0.000 0.531 257 P HA 0.044 nan 4.420 nan 0.000 0.272 257 P C -0.673 176.548 177.300 -0.132 0.000 1.240 257 P CA -0.493 62.576 63.100 -0.051 0.000 0.791 257 P CB 1.504 33.057 31.700 -0.244 0.000 0.978 258 L N 2.181 123.232 121.223 -0.287 0.000 2.272 258 L HA 0.395 4.732 4.340 -0.003 0.000 0.289 258 L C -0.845 175.837 176.870 -0.314 0.000 1.032 258 L CA -0.723 53.957 54.840 -0.267 0.000 0.810 258 L CB 0.167 41.952 42.059 -0.456 0.000 1.205 258 L HN 0.206 nan 8.230 nan 0.000 0.422 259 Y N 5.283 125.645 120.300 0.102 0.000 2.361 259 Y HA 0.500 5.049 4.550 -0.002 0.000 0.332 259 Y C 0.206 176.131 175.900 0.042 0.000 1.101 259 Y CA -0.656 57.484 58.100 0.067 0.000 1.137 259 Y CB 1.667 40.175 38.460 0.080 0.000 1.207 259 Y HN 0.501 nan 8.280 nan 0.000 0.463 260 M N 3.354 123.062 119.600 0.180 0.000 2.093 260 M HA 0.476 4.954 4.480 -0.003 0.000 0.297 260 M C -1.570 174.783 176.300 0.089 0.000 0.938 260 M CA -0.197 55.162 55.300 0.098 0.000 0.920 260 M CB 0.841 33.468 32.600 0.044 0.000 1.517 260 M HN 0.671 nan 8.290 nan 0.000 0.427 261 T N 3.578 118.175 114.554 0.072 0.000 2.794 261 T HA 0.855 5.202 4.350 -0.003 0.000 0.280 261 T C 0.014 174.731 174.700 0.027 0.000 0.987 261 T CA -0.544 61.583 62.100 0.045 0.000 0.993 261 T CB 1.591 70.480 68.868 0.035 0.000 0.939 261 T HN 0.882 nan 8.240 nan 0.000 0.449 262 G N 1.492 110.301 108.800 0.016 0.000 2.663 262 G HA2 0.698 4.656 3.960 -0.003 0.000 0.299 262 G HA3 0.698 4.656 3.960 -0.003 0.000 0.299 262 G C -1.806 173.087 174.900 -0.011 0.000 1.372 262 G CA -0.932 44.171 45.100 0.005 0.000 0.781 262 G HN 0.763 nan 8.290 nan 0.000 0.491 263 E N -1.325 118.861 120.200 -0.024 0.000 2.369 263 E HA 0.750 5.098 4.350 -0.003 0.000 0.270 263 E C -1.007 175.545 176.600 -0.080 0.000 0.909 263 E CA -1.188 55.186 56.400 -0.045 0.000 0.775 263 E CB 2.457 32.134 29.700 -0.038 0.000 1.270 263 E HN 1.017 nan 8.360 nan 0.000 0.445 264 A N 1.388 124.149 122.820 -0.098 0.000 2.393 264 A HA 0.605 4.923 4.320 -0.003 0.000 0.306 264 A C -0.848 176.658 177.584 -0.131 0.000 1.050 264 A CA -0.712 51.241 52.037 -0.141 0.000 0.724 264 A CB 1.866 20.786 19.000 -0.133 0.000 1.248 264 A HN 0.548 nan 8.150 nan 0.000 0.424 265 T N 1.404 115.828 114.554 -0.217 0.000 2.797 265 T HA 0.463 4.811 4.350 -0.003 0.000 0.279 265 T C -0.450 174.279 174.700 0.048 0.000 0.991 265 T CA -0.132 61.911 62.100 -0.094 0.000 0.979 265 T CB 0.810 69.600 68.868 -0.131 0.000 0.943 265 T HN 0.744 nan 8.240 nan 0.000 0.444 266 H N 2.465 121.546 119.070 0.019 0.000 2.562 266 H HA 0.473 5.027 4.556 -0.003 0.000 0.314 266 H C 0.355 175.733 175.328 0.082 0.000 1.079 266 H CA -0.587 55.485 56.048 0.040 0.000 1.349 266 H CB 0.330 30.102 29.762 0.016 0.000 1.432 266 H HN 0.590 nan 8.280 nan 0.000 0.479 267 I N 4.196 124.510 120.570 -0.428 0.000 2.522 267 I HA 0.096 4.264 4.170 -0.003 0.000 0.240 267 I C -0.287 175.668 176.117 -0.270 0.000 1.078 267 I CA 0.210 61.385 61.300 -0.209 0.000 1.422 267 I CB 0.136 38.120 38.000 -0.028 0.000 1.188 267 I HN 0.609 nan 8.210 nan 0.000 0.442 268 Y N -1.637 118.351 120.300 -0.519 0.000 2.764 268 Y HA 0.589 5.137 4.550 -0.004 0.000 0.331 268 Y C -1.997 173.820 175.900 -0.139 0.000 1.280 268 Y CA -1.649 56.301 58.100 -0.250 0.000 1.065 268 Y CB 0.596 39.006 38.460 -0.083 0.000 1.319 268 Y HN -0.204 nan 8.280 nan 0.000 0.453 269 D N -0.068 120.473 120.400 0.235 0.000 2.342 269 D HA 0.655 5.293 4.640 -0.003 0.000 0.243 269 D C -0.617 175.690 176.300 0.013 0.000 1.019 269 D CA -0.133 53.905 54.000 0.064 0.000 0.864 269 D CB 2.095 42.961 40.800 0.110 0.000 1.315 269 D HN 1.034 nan 8.370 nan 0.000 0.468 270 G N -0.134 108.353 108.800 -0.522 0.000 2.672 270 G HA2 0.574 4.532 3.960 -0.003 0.000 0.292 270 G HA3 0.574 4.532 3.960 -0.003 0.000 0.292 270 G C -1.999 172.566 174.900 -0.559 0.000 1.375 270 G CA -0.621 44.105 45.100 -0.622 0.000 0.890 270 G HN 0.256 nan 8.290 nan 0.000 0.476 271 F N 0.660 120.502 119.950 -0.179 0.000 2.529 271 F HA 0.814 5.338 4.527 -0.004 0.000 0.320 271 F C -0.909 175.049 175.800 0.263 0.000 1.118 271 F CA -1.293 56.748 58.000 0.069 0.000 0.915 271 F CB 1.950 40.977 39.000 0.046 0.000 1.161 271 F HN 0.418 nan 8.300 nan 0.000 0.445 272 I N 5.105 125.438 120.570 -0.394 0.000 2.571 272 I HA 0.551 4.719 4.170 -0.003 0.000 0.289 272 I C -0.453 175.389 176.117 -0.458 0.000 1.115 272 I CA -0.245 60.926 61.300 -0.215 0.000 1.045 272 I CB 1.805 39.863 38.000 0.096 0.000 1.238 272 I HN 0.918 nan 8.210 nan 0.000 0.424 273 T N 6.643 121.022 114.554 -0.292 0.000 2.834 273 T HA 0.582 4.929 4.350 -0.003 0.000 0.298 273 T C 0.468 175.126 174.700 -0.071 0.000 0.966 273 T CA 0.662 62.661 62.100 -0.167 0.000 1.141 273 T CB -0.000 68.865 68.868 -0.004 0.000 0.905 273 T HN 2.037 nan 8.240 nan 0.000 0.535 274 L N 0.000 121.190 121.223 -0.055 0.000 2.949 274 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 274 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 274 L CB 0.000 42.061 42.059 0.004 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502