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 3oge_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.887 174.900 -0.021 0.000 0.946 2 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 3 N N -0.108 118.576 118.700 -0.027 0.000 2.562 3 N HA 0.365 5.105 4.740 -0.000 0.000 0.176 3 N C -0.564 174.909 175.510 -0.062 0.000 1.694 3 N CA -0.317 52.707 53.050 -0.043 0.000 1.152 3 N CB -0.240 38.221 38.487 -0.043 0.000 1.865 3 N HN 0.771 nan 8.380 nan 0.000 0.301 4 K N 1.317 121.667 120.400 -0.084 0.000 6.244 4 K HA -0.122 4.198 4.320 -0.000 0.000 0.672 4 K C 0.135 176.652 176.600 -0.139 0.000 1.917 4 K CA 0.140 56.352 56.287 -0.125 0.000 1.561 4 K CB -1.251 31.192 32.500 -0.095 0.000 1.816 4 K HN 0.579 nan 8.250 nan 0.000 0.310 5 I N 0.781 121.240 120.570 -0.184 0.000 2.836 5 I HA 0.055 4.225 4.170 -0.000 0.000 0.285 5 I C 0.715 176.793 176.117 -0.064 0.000 1.174 5 I CA 0.034 61.259 61.300 -0.125 0.000 1.405 5 I CB 0.327 38.230 38.000 -0.162 0.000 1.385 5 I HN 0.604 nan 8.210 nan 0.000 0.594 6 H N 7.303 126.329 119.070 -0.073 0.000 3.157 6 H HA 0.073 4.629 4.556 -0.000 0.000 0.299 6 H C -1.481 173.830 175.328 -0.027 0.000 0.961 6 H CA -0.796 55.216 56.048 -0.060 0.000 1.428 6 H CB 0.732 30.495 29.762 0.003 0.000 1.459 6 H HN 0.463 nan 8.280 nan 0.000 0.566 7 P HA -0.183 nan 4.420 nan 0.000 0.223 7 P C 1.132 178.549 177.300 0.194 0.000 1.151 7 P CA 0.841 64.029 63.100 0.147 0.000 0.787 7 P CB 0.419 32.135 31.700 0.026 0.000 0.788 8 I N 0.381 121.091 120.570 0.234 0.000 2.235 8 I HA -0.027 4.143 4.170 -0.000 0.000 0.241 8 I C 2.660 178.717 176.117 -0.099 0.000 1.085 8 I CA 1.698 63.022 61.300 0.041 0.000 1.378 8 I CB -2.130 35.843 38.000 -0.045 0.000 1.076 8 I HN 0.002 nan 8.210 nan 0.000 0.415 9 G N -0.110 108.603 108.800 -0.145 0.000 2.470 9 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 9 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 9 G C 1.618 176.512 174.900 -0.011 0.000 1.121 9 G CA 0.218 45.247 45.100 -0.118 0.000 0.766 9 G HN 0.308 nan 8.290 nan 0.000 0.553 10 F N 1.257 121.154 119.950 -0.089 0.000 2.335 10 F HA 0.235 4.762 4.527 -0.000 0.000 0.296 10 F C 2.423 178.168 175.800 -0.093 0.000 1.091 10 F CA 0.468 58.419 58.000 -0.081 0.000 1.399 10 F CB 0.210 39.170 39.000 -0.067 0.000 1.067 10 F HN -0.077 nan 8.300 nan 0.000 0.520 11 R N 0.195 120.547 120.500 -0.247 0.000 2.200 11 R HA 0.015 4.355 4.340 -0.000 0.000 0.208 11 R C 2.217 178.326 176.300 -0.317 0.000 1.033 11 R CA 0.160 56.065 56.100 -0.326 0.000 1.000 11 R CB -1.183 29.033 30.300 -0.140 0.000 0.906 11 R HN 0.296 nan 8.270 nan 0.000 0.462 12 L N 1.022 122.044 121.223 -0.336 0.000 2.082 12 L HA -0.244 4.096 4.340 -0.000 0.000 0.223 12 L C 2.056 178.630 176.870 -0.492 0.000 1.086 12 L CA 2.429 56.967 54.840 -0.504 0.000 0.793 12 L CB -1.566 40.100 42.059 -0.655 0.000 0.896 12 L HN 0.279 nan 8.230 nan 0.000 0.441 13 G N -0.572 108.010 108.800 -0.363 0.000 2.628 13 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 13 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 13 G C 1.223 176.019 174.900 -0.174 0.000 1.240 13 G CA 1.077 46.039 45.100 -0.230 0.000 0.792 13 G HN 0.397 nan 8.290 nan 0.000 0.593 14 I N -1.636 118.825 120.570 -0.182 0.000 3.932 14 I HA 0.274 4.444 4.170 -0.000 0.000 0.256 14 I C 2.032 178.077 176.117 -0.121 0.000 1.408 14 I CA 0.391 61.619 61.300 -0.121 0.000 0.882 14 I CB 0.977 38.913 38.000 -0.106 0.000 1.657 14 I HN 0.481 nan 8.210 nan 0.000 0.733 15 T N 0.407 114.918 114.554 -0.073 0.000 13.374 15 T HA -0.381 3.969 4.350 -0.000 0.000 0.418 15 T C 0.434 175.098 174.700 -0.060 0.000 1.442 15 T CA 1.796 63.866 62.100 -0.050 0.000 2.353 15 T CB -1.018 67.824 68.868 -0.043 0.000 2.797 15 T HN 0.627 nan 8.240 nan 0.000 0.579 16 R N 4.112 124.556 120.500 -0.094 0.000 2.404 16 R HA 0.292 4.631 4.340 -0.000 0.000 0.315 16 R C -1.189 175.025 176.300 -0.143 0.000 1.032 16 R CA 0.131 56.169 56.100 -0.103 0.000 0.992 16 R CB -0.115 30.111 30.300 -0.123 0.000 0.959 16 R HN 0.400 nan 8.270 nan 0.000 0.428 17 D N 4.244 124.611 120.400 -0.055 0.000 2.308 17 D HA 0.049 4.689 4.640 -0.000 0.000 0.251 17 D C -0.093 176.232 176.300 0.041 0.000 1.127 17 D CA 0.084 54.093 54.000 0.015 0.000 0.876 17 D CB 0.419 41.266 40.800 0.077 0.000 1.176 17 D HN 0.371 nan 8.370 nan 0.000 0.446 18 W N 1.938 123.214 121.300 -0.041 0.000 2.626 18 W HA -0.135 4.525 4.660 -0.000 0.000 0.331 18 W C 1.414 177.898 176.519 -0.059 0.000 1.076 18 W CA 0.607 57.914 57.345 -0.064 0.000 1.239 18 W CB 0.365 29.769 29.460 -0.093 0.000 1.129 18 W HN 0.536 nan 8.180 nan 0.000 0.557 19 E N 2.109 122.388 120.200 0.132 0.000 2.321 19 E HA -0.013 4.337 4.350 -0.000 0.000 0.189 19 E C -0.214 176.430 176.600 0.073 0.000 1.125 19 E CA 0.369 56.805 56.400 0.061 0.000 1.005 19 E CB -0.003 29.701 29.700 0.006 0.000 1.140 19 E HN 0.253 nan 8.360 nan 0.000 0.457 20 S N 0.340 116.090 115.700 0.084 0.000 2.742 20 S HA 0.081 4.551 4.470 -0.000 0.000 0.159 20 S C -1.120 173.337 174.600 -0.238 0.000 0.676 20 S CA -0.765 57.427 58.200 -0.013 0.000 0.897 20 S CB -0.114 63.066 63.200 -0.034 0.000 1.530 20 S HN 0.355 nan 8.310 nan 0.000 0.465 21 R N 3.742 124.183 120.500 -0.098 0.000 2.471 21 R HA 0.544 4.884 4.340 -0.000 0.000 0.292 21 R C 0.131 176.400 176.300 -0.051 0.000 1.192 21 R CA -0.756 55.252 56.100 -0.153 0.000 1.257 21 R CB 0.141 30.454 30.300 0.023 0.000 1.130 21 R HN 0.558 nan 8.270 nan 0.000 0.558 22 W N 1.448 122.704 121.300 -0.073 0.000 3.429 22 W HA 0.495 5.155 4.660 -0.000 0.000 0.355 22 W C -1.518 174.989 176.519 -0.020 0.000 1.131 22 W CA -1.468 55.851 57.345 -0.044 0.000 1.031 22 W CB 0.258 29.681 29.460 -0.062 0.000 1.534 22 W HN 0.168 nan 8.180 nan 0.000 0.605 23 Y N 0.889 121.455 120.300 0.443 0.000 2.633 23 Y HA 0.713 5.263 4.550 -0.000 0.000 0.339 23 Y C -1.204 174.955 175.900 0.432 0.000 1.045 23 Y CA -1.158 57.119 58.100 0.295 0.000 1.098 23 Y CB 1.957 40.493 38.460 0.127 0.000 1.296 23 Y HN 0.745 nan 8.280 nan 0.000 0.494 24 A N 2.152 124.244 122.820 -1.214 0.000 2.521 24 A HA 0.532 4.852 4.320 -0.000 0.000 0.298 24 A C -0.514 176.541 177.584 -0.882 0.000 1.044 24 A CA -0.231 51.333 52.037 -0.788 0.000 0.911 24 A CB -0.152 18.764 19.000 -0.140 0.000 1.376 24 A HN 1.393 nan 8.150 nan 0.000 0.392 25 G N 1.512 109.973 108.800 -0.565 0.000 2.690 25 G HA2 0.327 4.287 3.960 -0.000 0.000 0.239 25 G HA3 0.327 4.287 3.960 -0.000 0.000 0.239 25 G C 0.925 175.834 174.900 0.014 0.000 1.233 25 G CA 0.134 45.205 45.100 -0.048 0.000 0.847 25 G HN 1.149 nan 8.290 nan 0.000 0.588 26 K N 0.526 120.957 120.400 0.052 0.000 2.032 26 K HA -0.221 4.099 4.320 -0.000 0.000 0.218 26 K C 2.051 178.686 176.600 0.058 0.000 1.054 26 K CA 1.496 57.804 56.287 0.036 0.000 0.941 26 K CB -0.320 32.193 32.500 0.021 0.000 0.720 26 K HN 0.340 nan 8.250 nan 0.000 0.449 27 K N 0.998 121.431 120.400 0.056 0.000 2.090 27 K HA -0.173 4.146 4.320 -0.000 0.000 0.218 27 K C 0.646 177.303 176.600 0.094 0.000 1.055 27 K CA 1.697 58.022 56.287 0.062 0.000 0.941 27 K CB -0.216 32.314 32.500 0.050 0.000 0.722 27 K HN 0.515 nan 8.250 nan 0.000 0.458 28 Q N -1.792 118.063 119.800 0.092 0.000 2.320 28 Q HA 0.239 4.579 4.340 -0.000 0.000 0.268 28 Q C -0.572 175.514 176.000 0.143 0.000 1.023 28 Q CA -0.171 55.709 55.803 0.130 0.000 0.744 28 Q CB 1.750 30.527 28.738 0.065 0.000 1.246 28 Q HN 0.292 nan 8.270 nan 0.000 0.462 29 Y N 1.888 122.208 120.300 0.033 0.000 2.510 29 Y HA 0.101 4.650 4.550 -0.000 0.000 0.285 29 Y C 1.835 177.770 175.900 0.058 0.000 1.089 29 Y CA 0.050 58.189 58.100 0.065 0.000 1.007 29 Y CB 0.561 39.033 38.460 0.021 0.000 1.372 29 Y HN 0.507 nan 8.280 nan 0.000 0.563 30 R N 0.166 120.813 120.500 0.245 0.000 2.159 30 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 30 R C 1.296 177.524 176.300 -0.119 0.000 1.131 30 R CA 2.192 58.304 56.100 0.020 0.000 0.982 30 R CB -0.254 29.927 30.300 -0.197 0.000 0.868 30 R HN 0.496 nan 8.270 nan 0.000 0.453 31 H N -0.212 118.902 119.070 0.075 0.000 2.431 31 H HA 0.017 4.573 4.556 -0.000 0.000 0.295 31 H C 2.046 177.353 175.328 -0.035 0.000 1.038 31 H CA 1.019 57.075 56.048 0.012 0.000 1.360 31 H CB 0.119 29.872 29.762 -0.015 0.000 1.433 31 H HN 0.218 nan 8.280 nan 0.000 0.536 32 L N 0.609 121.834 121.223 0.004 0.000 2.362 32 L HA -0.116 4.224 4.340 -0.000 0.000 0.219 32 L C 2.349 179.237 176.870 0.029 0.000 1.134 32 L CA 0.288 55.013 54.840 -0.192 0.000 0.807 32 L CB -0.172 41.480 42.059 -0.677 0.000 0.927 32 L HN 0.120 nan 8.230 nan 0.000 0.447 33 L N -0.007 121.293 121.223 0.129 0.000 2.102 33 L HA -0.084 4.256 4.340 -0.000 0.000 0.202 33 L C 2.143 179.086 176.870 0.121 0.000 1.076 33 L CA 1.445 56.398 54.840 0.188 0.000 0.761 33 L CB -0.345 41.864 42.059 0.250 0.000 0.921 33 L HN 0.085 nan 8.230 nan 0.000 0.444 34 L N -0.790 120.480 121.223 0.078 0.000 2.362 34 L HA -0.150 4.190 4.340 -0.000 0.000 0.219 34 L C 2.269 179.175 176.870 0.060 0.000 1.134 34 L CA 1.015 55.890 54.840 0.059 0.000 0.807 34 L CB -0.041 42.042 42.059 0.041 0.000 0.927 34 L HN 0.491 nan 8.230 nan 0.000 0.447 35 E N -0.276 119.958 120.200 0.055 0.000 2.022 35 E HA -0.214 4.136 4.350 -0.000 0.000 0.190 35 E C 1.570 178.197 176.600 0.045 0.000 0.973 35 E CA 1.101 57.519 56.400 0.029 0.000 0.816 35 E CB 0.037 29.724 29.700 -0.021 0.000 0.781 35 E HN 0.322 nan 8.360 nan 0.000 0.456 36 D N 0.128 120.573 120.400 0.075 0.000 2.218 36 D HA -0.235 4.405 4.640 -0.000 0.000 0.194 36 D C 1.909 178.267 176.300 0.096 0.000 1.007 36 D CA 1.412 55.485 54.000 0.122 0.000 0.879 36 D CB -0.118 40.833 40.800 0.251 0.000 0.918 36 D HN 0.097 nan 8.370 nan 0.000 0.449 37 Q N 0.036 119.889 119.800 0.088 0.000 2.020 37 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 37 Q C 2.032 178.063 176.000 0.051 0.000 0.974 37 Q CA 1.508 57.353 55.803 0.069 0.000 0.829 37 Q CB -0.057 28.722 28.738 0.067 0.000 0.894 37 Q HN 0.423 nan 8.270 nan 0.000 0.433 38 R N -0.253 120.275 120.500 0.045 0.000 2.152 38 R HA -0.086 4.253 4.340 -0.000 0.000 0.232 38 R C 2.020 178.339 176.300 0.031 0.000 1.117 38 R CA 1.588 57.709 56.100 0.034 0.000 0.981 38 R CB -0.736 29.583 30.300 0.031 0.000 0.870 38 R HN 0.276 nan 8.270 nan 0.000 0.451 39 I N 1.280 121.871 120.570 0.035 0.000 2.163 39 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 39 I C 2.348 178.487 176.117 0.036 0.000 1.081 39 I CA 1.369 62.689 61.300 0.033 0.000 1.353 39 I CB -0.303 37.719 38.000 0.036 0.000 1.054 39 I HN 0.141 nan 8.210 nan 0.000 0.407 40 R N 0.890 121.416 120.500 0.042 0.000 2.341 40 R HA -0.088 4.252 4.340 -0.000 0.000 0.213 40 R C 2.176 178.495 176.300 0.031 0.000 1.082 40 R CA 0.900 57.023 56.100 0.039 0.000 1.017 40 R CB -0.485 29.840 30.300 0.042 0.000 0.860 40 R HN 0.478 nan 8.270 nan 0.000 0.473 41 G N 0.494 109.311 108.800 0.029 0.000 2.430 41 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 41 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 41 G C 1.173 176.085 174.900 0.020 0.000 1.146 41 G CA 0.097 45.210 45.100 0.023 0.000 0.793 41 G HN 0.199 nan 8.290 nan 0.000 0.537 42 L N -0.298 120.939 121.223 0.023 0.000 2.609 42 L HA 0.497 4.837 4.340 -0.000 0.000 0.230 42 L C 2.065 178.954 176.870 0.031 0.000 1.087 42 L CA 0.559 55.413 54.840 0.024 0.000 0.874 42 L CB 0.034 42.105 42.059 0.021 0.000 1.114 42 L HN 0.075 nan 8.230 nan 0.000 0.488 43 L N -0.765 120.478 121.223 0.034 0.000 2.395 43 L HA 0.001 4.341 4.340 -0.000 0.000 0.218 43 L C 1.739 178.640 176.870 0.050 0.000 1.130 43 L CA 0.782 55.647 54.840 0.041 0.000 0.826 43 L CB -0.088 41.995 42.059 0.041 0.000 0.941 43 L HN 0.338 nan 8.230 nan 0.000 0.451 44 E N -0.591 119.636 120.200 0.045 0.000 2.452 44 E HA -0.029 4.321 4.350 -0.000 0.000 0.197 44 E C 1.458 178.090 176.600 0.054 0.000 1.022 44 E CA 0.048 56.479 56.400 0.051 0.000 0.890 44 E CB 0.526 30.240 29.700 0.024 0.000 0.918 44 E HN 0.430 nan 8.360 nan 0.000 0.496 45 K N 1.405 121.831 120.400 0.043 0.000 2.049 45 K HA 0.033 4.353 4.320 -0.000 0.000 0.214 45 K C 0.603 177.255 176.600 0.086 0.000 1.026 45 K CA 0.490 56.804 56.287 0.045 0.000 0.954 45 K CB 0.041 32.555 32.500 0.023 0.000 0.838 45 K HN -0.053 nan 8.250 nan 0.000 0.450 46 E N 1.591 121.827 120.200 0.060 0.000 2.053 46 E HA -0.003 4.347 4.350 -0.000 0.000 0.297 46 E C -0.076 176.558 176.600 0.056 0.000 1.173 46 E CA 0.147 56.581 56.400 0.057 0.000 1.219 46 E CB 0.117 29.839 29.700 0.036 0.000 1.103 46 E HN 0.170 nan 8.360 nan 0.000 0.476 47 L N 0.279 121.548 121.223 0.077 0.000 5.204 47 L HA -0.064 4.276 4.340 -0.000 0.000 0.544 47 L C 0.751 177.663 176.870 0.071 0.000 0.708 47 L CA 0.242 55.116 54.840 0.057 0.000 2.326 47 L CB -0.753 41.338 42.059 0.054 0.000 2.233 47 L HN 0.339 nan 8.230 nan 0.000 0.566 48 Y N 1.078 121.375 120.300 -0.005 0.000 2.274 48 Y HA -0.084 4.466 4.550 -0.000 0.000 0.290 48 Y C 2.092 177.983 175.900 -0.014 0.000 1.145 48 Y CA 2.112 60.205 58.100 -0.012 0.000 1.203 48 Y CB -0.388 38.062 38.460 -0.016 0.000 0.984 48 Y HN 0.238 nan 8.280 nan 0.000 0.533 49 S N 0.258 115.822 115.700 -0.228 0.000 2.440 49 S HA -0.175 4.295 4.470 -0.000 0.000 0.238 49 S C 2.098 176.560 174.600 -0.229 0.000 1.010 49 S CA 1.042 59.073 58.200 -0.283 0.000 0.972 49 S CB -0.555 62.583 63.200 -0.103 0.000 0.774 49 S HN 0.670 nan 8.310 nan 0.000 0.501 50 A N 0.447 123.178 122.820 -0.150 0.000 2.044 50 A HA 0.527 4.847 4.320 -0.000 0.000 0.213 50 A C 1.304 178.819 177.584 -0.116 0.000 1.169 50 A CA 0.566 52.541 52.037 -0.103 0.000 0.724 50 A CB -0.537 18.436 19.000 -0.045 0.000 0.840 50 A HN 0.987 nan 8.150 nan 0.000 0.463 51 G N 0.577 109.295 108.800 -0.137 0.000 2.738 51 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.262 51 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.262 51 G C -0.160 174.740 174.900 -0.000 0.000 1.032 51 G CA 0.043 45.090 45.100 -0.089 0.000 1.278 51 G HN 1.410 nan 8.290 nan 0.000 0.537 52 L N 0.226 121.477 121.223 0.046 0.000 2.371 52 L HA 0.840 5.180 4.340 -0.000 0.000 0.272 52 L C 0.895 177.784 176.870 0.032 0.000 1.124 52 L CA -0.298 54.569 54.840 0.045 0.000 0.816 52 L CB 1.767 43.858 42.059 0.054 0.000 1.129 52 L HN 0.734 nan 8.230 nan 0.000 0.448 53 A N 3.649 126.479 122.820 0.017 0.000 2.589 53 A HA 0.461 4.781 4.320 -0.000 0.000 0.283 53 A C 0.386 177.930 177.584 -0.066 0.000 1.187 53 A CA -0.359 51.670 52.037 -0.013 0.000 0.957 53 A CB 0.128 19.126 19.000 -0.005 0.000 1.175 53 A HN 0.886 nan 8.150 nan 0.000 0.532 54 R N -1.438 119.000 120.500 -0.104 0.000 3.197 54 R HA 0.364 4.704 4.340 -0.000 0.000 0.261 54 R C -2.441 173.727 176.300 -0.219 0.000 1.015 54 R CA -0.289 55.666 56.100 -0.241 0.000 0.949 54 R CB 1.111 31.099 30.300 -0.519 0.000 1.256 54 R HN 0.058 nan 8.270 nan 0.000 0.514 55 V N 3.008 122.833 119.914 -0.148 0.000 2.454 55 V HA 0.189 4.309 4.120 -0.000 0.000 0.267 55 V C -0.698 175.390 176.094 -0.009 0.000 0.993 55 V CA -0.727 61.550 62.300 -0.040 0.000 0.836 55 V CB 1.128 32.961 31.823 0.016 0.000 1.055 55 V HN 0.691 nan 8.190 nan 0.000 0.452 56 D N 3.409 123.813 120.400 0.007 0.000 2.345 56 D HA 0.501 5.141 4.640 -0.000 0.000 0.247 56 D C -0.444 175.931 176.300 0.126 0.000 1.108 56 D CA 0.304 54.352 54.000 0.081 0.000 0.894 56 D CB 0.895 41.782 40.800 0.145 0.000 1.203 56 D HN 0.448 nan 8.370 nan 0.000 0.430 57 I N 2.934 123.597 120.570 0.155 0.000 2.534 57 I HA 0.216 4.386 4.170 -0.000 0.000 0.286 57 I C -0.465 175.840 176.117 0.313 0.000 1.094 57 I CA -0.638 60.783 61.300 0.200 0.000 1.055 57 I CB 1.693 39.821 38.000 0.214 0.000 1.225 57 I HN 0.338 nan 8.210 nan 0.000 0.435 58 E N 6.281 126.620 120.200 0.233 0.000 2.235 58 E HA 0.771 5.120 4.350 -0.000 0.000 0.265 58 E C -0.904 175.782 176.600 0.144 0.000 0.940 58 E CA -1.026 55.528 56.400 0.257 0.000 0.819 58 E CB 2.748 32.543 29.700 0.159 0.000 1.206 58 E HN 0.459 nan 8.360 nan 0.000 0.409 59 R N -0.195 120.390 120.500 0.141 0.000 2.781 59 R HA 0.731 5.071 4.340 -0.000 0.000 0.268 59 R C -0.560 175.758 176.300 0.030 0.000 1.047 59 R CA -0.381 55.703 56.100 -0.027 0.000 0.925 59 R CB 1.663 31.764 30.300 -0.332 0.000 1.246 59 R HN 0.583 nan 8.270 nan 0.000 0.456 60 A N -0.292 122.513 122.820 -0.025 0.000 1.429 60 A HA 0.550 4.870 4.320 -0.000 0.000 0.212 60 A C -0.974 176.600 177.584 -0.015 0.000 1.863 60 A CA 0.690 52.736 52.037 0.014 0.000 1.494 60 A CB 0.615 19.628 19.000 0.022 0.000 1.413 60 A HN 0.704 nan 8.150 nan 0.000 0.338 61 A N -0.255 122.538 122.820 -0.045 0.000 2.770 61 A HA 0.538 4.858 4.320 -0.000 0.000 0.295 61 A C -0.250 177.295 177.584 -0.064 0.000 1.256 61 A CA 0.602 52.608 52.037 -0.052 0.000 0.870 61 A CB -0.309 18.677 19.000 -0.024 0.000 1.451 61 A HN 0.633 nan 8.150 nan 0.000 0.505 62 D N -0.080 120.262 120.400 -0.096 0.000 2.981 62 D HA -0.144 4.496 4.640 -0.000 0.000 0.203 62 D C 0.088 176.341 176.300 -0.078 0.000 1.049 62 D CA 1.987 55.934 54.000 -0.089 0.000 1.003 62 D CB -0.887 39.874 40.800 -0.065 0.000 1.085 62 D HN 0.875 nan 8.370 nan 0.000 0.432 63 N N -0.103 118.550 118.700 -0.077 0.000 2.384 63 N HA 0.636 5.376 4.740 -0.000 0.000 0.301 63 N C -0.537 174.927 175.510 -0.076 0.000 1.133 63 N CA -0.593 52.422 53.050 -0.060 0.000 0.853 63 N CB 1.832 40.298 38.487 -0.035 0.000 1.241 63 N HN -0.037 nan 8.380 nan 0.000 0.502 64 V N -0.703 119.179 119.914 -0.054 0.000 2.876 64 V HA 0.665 4.785 4.120 -0.000 0.000 0.312 64 V C 0.943 177.035 176.094 -0.003 0.000 1.085 64 V CA -0.710 61.561 62.300 -0.048 0.000 0.945 64 V CB 1.254 33.041 31.823 -0.059 0.000 1.017 64 V HN 0.934 nan 8.190 nan 0.000 0.428 65 A N 1.873 124.709 122.820 0.027 0.000 1.911 65 A HA 0.200 4.520 4.320 -0.000 0.000 0.212 65 A C 1.345 178.962 177.584 0.056 0.000 1.189 65 A CA 1.114 53.182 52.037 0.051 0.000 0.639 65 A CB -0.251 18.800 19.000 0.084 0.000 0.839 65 A HN 1.603 nan 8.150 nan 0.000 0.449 66 V N 1.030 120.982 119.914 0.064 0.000 3.473 66 V HA -0.248 3.872 4.120 -0.000 0.000 0.186 66 V C 0.560 176.702 176.094 0.079 0.000 0.493 66 V CA 1.152 63.490 62.300 0.064 0.000 1.050 66 V CB -3.175 28.672 31.823 0.040 0.000 1.180 66 V HN 0.571 nan 8.190 nan 0.000 1.120 67 T N 0.951 115.568 114.554 0.105 0.000 2.871 67 T HA 0.331 4.681 4.350 -0.000 0.000 0.296 67 T C 0.141 174.967 174.700 0.210 0.000 0.998 67 T CA 0.118 62.301 62.100 0.138 0.000 1.162 67 T CB 1.270 70.239 68.868 0.167 0.000 0.947 67 T HN 0.321 nan 8.240 nan 0.000 0.536 68 V N 5.532 125.561 119.914 0.191 0.000 2.409 68 V HA 0.280 4.400 4.120 -0.000 0.000 0.291 68 V C 0.048 176.310 176.094 0.279 0.000 1.020 68 V CA -0.925 61.502 62.300 0.212 0.000 0.848 68 V CB 0.977 32.862 31.823 0.104 0.000 0.990 68 V HN 0.910 nan 8.190 nan 0.000 0.430 69 H N 3.400 122.480 119.070 0.017 0.000 2.517 69 H HA 0.724 5.280 4.556 -0.000 0.000 0.317 69 H C -0.871 174.459 175.328 0.005 0.000 1.080 69 H CA -0.798 55.256 56.048 0.010 0.000 1.301 69 H CB 2.053 31.822 29.762 0.011 0.000 1.425 69 H HN 0.413 nan 8.280 nan 0.000 0.471 70 V N 1.320 121.297 119.914 0.106 0.000 2.925 70 V HA 0.245 4.365 4.120 -0.000 0.000 0.311 70 V C 0.611 176.718 176.094 0.022 0.000 1.104 70 V CA -0.626 61.703 62.300 0.049 0.000 0.954 70 V CB 1.846 33.684 31.823 0.026 0.000 1.022 70 V HN 0.936 nan 8.190 nan 0.000 0.427 71 A N 2.377 125.198 122.820 0.003 0.000 2.123 71 A HA 0.169 4.489 4.320 -0.000 0.000 0.214 71 A C 1.026 178.597 177.584 -0.022 0.000 1.152 71 A CA 0.858 52.889 52.037 -0.011 0.000 0.728 71 A CB 0.025 19.013 19.000 -0.020 0.000 0.814 71 A HN 0.645 nan 8.150 nan 0.000 0.464 72 K N 0.459 120.844 120.400 -0.027 0.000 2.827 72 K HA 0.248 4.568 4.320 -0.000 0.000 0.186 72 K C -2.587 173.997 176.600 -0.026 0.000 1.093 72 K CA -1.439 54.829 56.287 -0.032 0.000 0.993 72 K CB 1.431 33.901 32.500 -0.050 0.000 1.199 72 K HN 0.046 nan 8.250 nan 0.000 0.598 73 P HA 0.071 nan 4.420 nan 0.000 0.253 73 P C 0.778 178.070 177.300 -0.014 0.000 1.260 73 P CA 0.227 63.319 63.100 -0.013 0.000 0.800 73 P CB 0.432 32.125 31.700 -0.011 0.000 1.162 74 G N -0.144 108.645 108.800 -0.019 0.000 2.920 74 G HA2 0.053 4.013 3.960 -0.000 0.000 0.208 74 G HA3 0.053 4.013 3.960 -0.000 0.000 0.208 74 G C 1.008 175.897 174.900 -0.018 0.000 1.159 74 G CA 0.178 45.267 45.100 -0.018 0.000 0.784 74 G HN 0.234 nan 8.290 nan 0.000 0.535 75 V N 0.069 119.971 119.914 -0.020 0.000 3.548 75 V HA 0.017 4.137 4.120 -0.000 0.000 0.279 75 V C 2.319 178.407 176.094 -0.011 0.000 1.446 75 V CA 0.735 63.024 62.300 -0.018 0.000 1.023 75 V CB 0.828 32.634 31.823 -0.029 0.000 0.820 75 V HN 0.269 nan 8.190 nan 0.000 0.438 76 V N -1.436 118.473 119.914 -0.008 0.000 2.649 76 V HA 0.079 4.199 4.120 -0.000 0.000 0.248 76 V C 1.845 177.939 176.094 0.000 0.000 1.054 76 V CA 1.534 63.833 62.300 -0.001 0.000 1.073 76 V CB -0.219 31.606 31.823 0.004 0.000 0.699 76 V HN 0.411 nan 8.190 nan 0.000 0.463 77 I N 0.955 121.523 120.570 -0.003 0.000 2.703 77 I HA 0.501 4.671 4.170 -0.000 0.000 0.259 77 I C 1.622 177.737 176.117 -0.004 0.000 1.151 77 I CA 0.898 62.196 61.300 -0.003 0.000 1.470 77 I CB -0.478 37.519 38.000 -0.006 0.000 1.112 77 I HN 0.618 nan 8.210 nan 0.000 0.437 78 G N 2.473 111.270 108.800 -0.005 0.000 2.484 78 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.225 78 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.225 78 G C 0.160 175.057 174.900 -0.006 0.000 1.250 78 G CA -0.069 45.028 45.100 -0.005 0.000 0.926 78 G HN 0.493 nan 8.290 nan 0.000 0.581 79 R N 0.747 121.244 120.500 -0.005 0.000 4.048 79 R HA 0.564 4.904 4.340 -0.000 0.000 0.290 79 R C 1.134 177.431 176.300 -0.005 0.000 1.519 79 R CA 0.544 56.641 56.100 -0.005 0.000 1.446 79 R CB 0.120 30.418 30.300 -0.005 0.000 1.455 79 R HN 2.476 nan 8.270 nan 0.000 0.706 80 G N -0.452 108.345 108.800 -0.005 0.000 2.316 80 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.203 80 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.203 80 G C 0.591 175.489 174.900 -0.004 0.000 0.999 80 G CA -0.388 44.709 45.100 -0.004 0.000 0.649 80 G HN 1.097 nan 8.290 nan 0.000 0.489 81 G N -0.361 108.437 108.800 -0.004 0.000 2.598 81 G HA2 0.133 4.093 3.960 -0.000 0.000 0.221 81 G HA3 0.133 4.093 3.960 -0.000 0.000 0.221 81 G C 0.321 175.220 174.900 -0.002 0.000 1.019 81 G CA 0.925 46.023 45.100 -0.003 0.000 0.912 81 G HN 0.595 nan 8.290 nan 0.000 0.574 82 E N -0.467 119.732 120.200 -0.002 0.000 2.201 82 E HA 0.133 4.483 4.350 -0.000 0.000 0.193 82 E C 2.262 178.862 176.600 -0.000 0.000 0.957 82 E CA 0.424 56.824 56.400 -0.001 0.000 0.858 82 E CB 0.304 30.003 29.700 -0.001 0.000 0.816 82 E HN 0.249 nan 8.360 nan 0.000 0.475 83 R N 2.129 122.629 120.500 -0.000 0.000 2.082 83 R HA -0.071 4.269 4.340 -0.000 0.000 0.228 83 R C 2.196 178.498 176.300 0.003 0.000 1.140 83 R CA 1.445 57.546 56.100 0.001 0.000 0.920 83 R CB -0.892 29.408 30.300 0.001 0.000 0.828 83 R HN 0.228 nan 8.270 nan 0.000 0.430 84 I N 0.425 120.997 120.570 0.003 0.000 2.623 84 I HA -0.256 3.914 4.170 -0.000 0.000 0.261 84 I C 1.767 177.886 176.117 0.003 0.000 1.204 84 I CA 1.255 62.558 61.300 0.004 0.000 1.444 84 I CB -0.070 37.932 38.000 0.004 0.000 1.094 84 I HN 0.178 nan 8.210 nan 0.000 0.451 85 R N 0.596 121.097 120.500 0.002 0.000 2.148 85 R HA -0.087 4.253 4.340 -0.000 0.000 0.227 85 R C 1.875 178.176 176.300 0.001 0.000 1.103 85 R CA 1.770 57.871 56.100 0.001 0.000 0.983 85 R CB -0.408 29.892 30.300 -0.000 0.000 0.874 85 R HN 0.525 nan 8.270 nan 0.000 0.451 86 V N -2.226 117.690 119.914 0.003 0.000 3.542 86 V HA 0.260 4.380 4.120 -0.000 0.000 0.296 86 V C 1.068 177.165 176.094 0.005 0.000 1.364 86 V CA 0.422 62.724 62.300 0.003 0.000 1.118 86 V CB 0.067 31.892 31.823 0.003 0.000 0.972 86 V HN 0.145 nan 8.190 nan 0.000 0.430 87 L N -0.724 120.503 121.223 0.006 0.000 2.609 87 L HA 0.373 4.713 4.340 -0.000 0.000 0.230 87 L C 2.566 179.441 176.870 0.008 0.000 1.087 87 L CA 0.193 55.039 54.840 0.009 0.000 0.874 87 L CB -0.007 42.059 42.059 0.012 0.000 1.114 87 L HN 0.169 nan 8.230 nan 0.000 0.488 88 R N -0.135 120.368 120.500 0.005 0.000 2.276 88 R HA -0.079 4.261 4.340 -0.000 0.000 0.196 88 R C 1.743 178.043 176.300 0.000 0.000 0.961 88 R CA 0.402 56.504 56.100 0.003 0.000 1.024 88 R CB 0.264 30.565 30.300 0.001 0.000 0.940 88 R HN 0.173 nan 8.270 nan 0.000 0.480 89 E N 1.347 121.548 120.200 0.001 0.000 2.060 89 E HA -0.102 4.248 4.350 -0.000 0.000 0.189 89 E C 1.536 178.136 176.600 0.000 0.000 0.974 89 E CA 1.107 57.507 56.400 -0.000 0.000 0.808 89 E CB 0.164 29.864 29.700 0.000 0.000 0.768 89 E HN 0.044 nan 8.360 nan 0.000 0.453 90 E N 0.542 120.744 120.200 0.003 0.000 2.153 90 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 90 E C 2.196 178.799 176.600 0.004 0.000 0.988 90 E CA 0.665 57.068 56.400 0.004 0.000 0.811 90 E CB -0.126 29.579 29.700 0.008 0.000 0.746 90 E HN 0.377 nan 8.360 nan 0.000 0.466 91 L N 0.348 121.573 121.223 0.003 0.000 1.973 91 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 91 L C 2.395 179.262 176.870 -0.005 0.000 1.073 91 L CA 1.266 56.107 54.840 0.001 0.000 0.746 91 L CB -0.545 41.515 42.059 0.002 0.000 0.891 91 L HN 0.041 nan 8.230 nan 0.000 0.433 92 A N -0.670 122.145 122.820 -0.008 0.000 2.248 92 A HA -0.176 4.144 4.320 -0.000 0.000 0.210 92 A C 2.246 179.823 177.584 -0.012 0.000 1.174 92 A CA 1.096 53.125 52.037 -0.013 0.000 0.750 92 A CB -0.463 18.528 19.000 -0.014 0.000 0.780 92 A HN 0.341 nan 8.150 nan 0.000 0.478 93 K N -0.130 120.266 120.400 -0.007 0.000 2.057 93 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 93 K C 1.673 178.269 176.600 -0.007 0.000 1.050 93 K CA 1.782 58.066 56.287 -0.006 0.000 0.935 93 K CB -0.207 32.292 32.500 -0.002 0.000 0.715 93 K HN 0.554 nan 8.250 nan 0.000 0.439 94 L N -2.112 119.107 121.223 -0.006 0.000 2.316 94 L HA 0.263 4.603 4.340 -0.000 0.000 0.207 94 L C 0.657 177.519 176.870 -0.013 0.000 1.070 94 L CA 0.318 55.154 54.840 -0.006 0.000 0.820 94 L CB -0.389 41.670 42.059 -0.000 0.000 0.992 94 L HN -0.269 nan 8.230 nan 0.000 0.466 95 T N 1.904 116.448 114.554 -0.017 0.000 2.723 95 T HA 0.456 4.806 4.350 -0.000 0.000 0.297 95 T C 0.996 175.676 174.700 -0.033 0.000 0.925 95 T CA 0.081 62.164 62.100 -0.029 0.000 1.030 95 T CB 0.915 69.763 68.868 -0.033 0.000 0.905 95 T HN 0.444 nan 8.240 nan 0.000 0.502 96 G N 3.950 112.726 108.800 -0.039 0.000 3.397 96 G HA2 0.161 4.121 3.960 -0.000 0.000 0.248 96 G HA3 0.161 4.121 3.960 -0.000 0.000 0.248 96 G C 0.307 175.180 174.900 -0.045 0.000 1.284 96 G CA -0.107 44.969 45.100 -0.039 0.000 1.570 96 G HN 0.517 nan 8.290 nan 0.000 0.587 97 K N -0.577 119.795 120.400 -0.046 0.000 2.261 97 K HA 0.287 4.607 4.320 -0.000 0.000 0.242 97 K C -0.597 175.980 176.600 -0.039 0.000 1.083 97 K CA -1.066 55.191 56.287 -0.050 0.000 0.880 97 K CB 1.053 33.512 32.500 -0.069 0.000 1.353 97 K HN -0.062 nan 8.250 nan 0.000 0.486 98 N N 2.195 120.872 118.700 -0.038 0.000 2.767 98 N HA 0.100 4.840 4.740 -0.000 0.000 0.238 98 N C -0.982 174.512 175.510 -0.027 0.000 1.083 98 N CA -0.169 52.864 53.050 -0.028 0.000 0.964 98 N CB 0.533 39.005 38.487 -0.025 0.000 1.252 98 N HN 0.383 nan 8.380 nan 0.000 0.512 99 V N 1.603 121.503 119.914 -0.024 0.000 2.427 99 V HA 0.561 4.681 4.120 -0.000 0.000 0.268 99 V C 1.103 177.192 176.094 -0.009 0.000 1.046 99 V CA -1.006 61.282 62.300 -0.019 0.000 0.970 99 V CB 0.146 31.959 31.823 -0.016 0.000 1.001 99 V HN 0.458 nan 8.190 nan 0.000 0.476 100 A N 5.091 127.908 122.820 -0.005 0.000 2.645 100 A HA 0.864 5.184 4.320 -0.000 0.000 0.245 100 A C 0.136 177.725 177.584 0.009 0.000 1.758 100 A CA -0.325 51.713 52.037 0.002 0.000 0.850 100 A CB 0.325 19.328 19.000 0.004 0.000 1.656 100 A HN 1.671 nan 8.150 nan 0.000 0.641 101 L N -0.310 120.921 121.223 0.013 0.000 3.762 101 L HA 0.123 4.462 4.340 -0.000 0.000 0.223 101 L C -1.154 175.726 176.870 0.016 0.000 1.010 101 L CA -0.447 54.404 54.840 0.019 0.000 1.379 101 L CB -0.036 42.033 42.059 0.017 0.000 1.804 101 L HN 0.818 nan 8.230 nan 0.000 0.720 102 N N 1.537 120.248 118.700 0.019 0.000 2.327 102 N HA 0.645 5.385 4.740 -0.000 0.000 0.257 102 N C -0.911 174.601 175.510 0.003 0.000 1.281 102 N CA -0.377 52.677 53.050 0.005 0.000 0.942 102 N CB 2.064 40.552 38.487 0.000 0.000 1.199 102 N HN 0.175 nan 8.380 nan 0.000 0.532 103 V N 0.720 120.620 119.914 -0.023 0.000 2.789 103 V HA 0.113 4.233 4.120 -0.000 0.000 0.300 103 V C -0.634 175.409 176.094 -0.084 0.000 1.184 103 V CA -0.722 61.557 62.300 -0.036 0.000 0.930 103 V CB 2.098 33.914 31.823 -0.011 0.000 1.041 103 V HN 0.530 nan 8.190 nan 0.000 0.430 104 Q N 2.199 121.901 119.800 -0.162 0.000 2.204 104 Q HA 0.577 4.917 4.340 -0.000 0.000 0.254 104 Q C -0.090 175.851 176.000 -0.098 0.000 0.981 104 Q CA -0.308 55.386 55.803 -0.181 0.000 0.897 104 Q CB 2.673 31.194 28.738 -0.361 0.000 1.273 104 Q HN 0.903 nan 8.270 nan 0.000 0.464 105 E N -0.314 119.846 120.200 -0.066 0.000 3.597 105 E HA 0.488 4.838 4.350 -0.000 0.000 0.372 105 E C -1.025 175.571 176.600 -0.008 0.000 0.630 105 E CA -0.541 55.843 56.400 -0.028 0.000 2.363 105 E CB 1.013 30.698 29.700 -0.025 0.000 2.062 105 E HN 0.265 nan 8.360 nan 0.000 0.569 106 V N 1.920 121.831 119.914 -0.004 0.000 2.559 106 V HA 0.057 4.177 4.120 -0.000 0.000 0.289 106 V C -0.683 175.409 176.094 -0.004 0.000 1.036 106 V CA -0.478 61.825 62.300 0.006 0.000 0.887 106 V CB 1.357 33.185 31.823 0.010 0.000 1.022 106 V HN 0.539 nan 8.190 nan 0.000 0.442 107 Q N 2.523 122.321 119.800 -0.003 0.000 2.557 107 Q HA 0.161 4.501 4.340 -0.000 0.000 0.217 107 Q C 0.515 176.509 176.000 -0.010 0.000 0.978 107 Q CA 0.601 56.399 55.803 -0.008 0.000 0.950 107 Q CB -0.148 28.585 28.738 -0.008 0.000 0.991 107 Q HN 0.624 nan 8.270 nan 0.000 0.533 108 N N -1.452 117.243 118.700 -0.008 0.000 4.961 108 N HA -0.024 4.716 4.740 -0.000 0.000 0.150 108 N C -2.685 172.818 175.510 -0.012 0.000 1.269 108 N CA -0.318 52.725 53.050 -0.012 0.000 0.971 108 N CB 0.757 39.236 38.487 -0.014 0.000 1.663 108 N HN -0.163 nan 8.380 nan 0.000 0.929 109 P HA -0.044 nan 4.420 nan 0.000 0.225 109 P C 0.601 177.887 177.300 -0.024 0.000 1.148 109 P CA 0.937 64.025 63.100 -0.019 0.000 0.779 109 P CB 0.441 32.124 31.700 -0.027 0.000 0.780 110 N N -0.578 118.108 118.700 -0.023 0.000 2.467 110 N HA 0.049 4.789 4.740 -0.000 0.000 0.184 110 N C 1.393 176.892 175.510 -0.017 0.000 1.106 110 N CA 0.530 53.566 53.050 -0.023 0.000 0.892 110 N CB -0.161 38.312 38.487 -0.023 0.000 0.969 110 N HN 0.288 nan 8.380 nan 0.000 0.454 111 L N -0.798 120.416 121.223 -0.014 0.000 2.766 111 L HA 0.227 4.567 4.340 -0.000 0.000 0.242 111 L C 0.404 177.273 176.870 -0.003 0.000 1.136 111 L CA -0.067 54.767 54.840 -0.010 0.000 0.933 111 L CB 0.530 42.580 42.059 -0.016 0.000 1.241 111 L HN -0.112 nan 8.230 nan 0.000 0.522 112 S N -0.463 115.234 115.700 -0.006 0.000 2.442 112 S HA 0.569 5.039 4.470 -0.000 0.000 0.297 112 S C 0.905 175.495 174.600 -0.017 0.000 1.131 112 S CA 0.015 58.212 58.200 -0.004 0.000 1.092 112 S CB 1.927 65.125 63.200 -0.002 0.000 0.998 112 S HN 0.236 nan 8.310 nan 0.000 0.478 113 A N 6.772 129.581 122.820 -0.017 0.000 1.843 113 A HA 0.242 4.562 4.320 -0.000 0.000 0.213 113 A C -0.820 176.707 177.584 -0.096 0.000 1.202 113 A CA 0.730 52.740 52.037 -0.044 0.000 0.607 113 A CB -1.728 17.258 19.000 -0.023 0.000 0.847 113 A HN 0.685 nan 8.150 nan 0.000 0.445 114 P HA -0.103 nan 4.420 nan 0.000 0.226 114 P C 1.189 178.439 177.300 -0.082 0.000 1.146 114 P CA 0.775 63.800 63.100 -0.125 0.000 0.773 114 P CB -0.054 31.588 31.700 -0.095 0.000 0.772 115 L N -1.593 119.594 121.223 -0.059 0.000 2.084 115 L HA -0.059 4.280 4.340 -0.000 0.000 0.202 115 L C 2.174 179.009 176.870 -0.057 0.000 1.074 115 L CA 1.091 55.905 54.840 -0.044 0.000 0.757 115 L CB -0.889 41.151 42.059 -0.032 0.000 0.918 115 L HN -0.159 nan 8.230 nan 0.000 0.444 116 V N 0.145 120.022 119.914 -0.062 0.000 2.626 116 V HA -0.190 3.930 4.120 -0.000 0.000 0.252 116 V C 2.672 178.713 176.094 -0.090 0.000 1.067 116 V CA 1.483 63.743 62.300 -0.066 0.000 1.081 116 V CB -1.048 30.744 31.823 -0.051 0.000 0.686 116 V HN 0.429 nan 8.190 nan 0.000 0.468 117 A N -0.464 122.285 122.820 -0.117 0.000 1.969 117 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 117 A C 2.234 179.715 177.584 -0.171 0.000 1.169 117 A CA 1.579 53.515 52.037 -0.169 0.000 0.635 117 A CB -0.324 18.535 19.000 -0.236 0.000 0.810 117 A HN 0.601 nan 8.150 nan 0.000 0.445 118 Q N -1.198 118.534 119.800 -0.115 0.000 2.163 118 Q HA -0.035 4.305 4.340 -0.000 0.000 0.198 118 Q C 2.268 178.243 176.000 -0.042 0.000 0.954 118 Q CA 1.004 56.772 55.803 -0.058 0.000 0.851 118 Q CB -0.098 28.665 28.738 0.042 0.000 0.928 118 Q HN 0.685 nan 8.270 nan 0.000 0.459 119 R N 0.281 120.744 120.500 -0.061 0.000 2.105 119 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 119 R C 1.904 178.144 176.300 -0.100 0.000 1.135 119 R CA 1.155 57.209 56.100 -0.077 0.000 0.967 119 R CB -0.047 30.204 30.300 -0.081 0.000 0.861 119 R HN 0.088 nan 8.270 nan 0.000 0.442 120 V N 0.486 120.340 119.914 -0.099 0.000 2.331 120 V HA -0.077 4.043 4.120 -0.000 0.000 0.242 120 V C 2.354 178.397 176.094 -0.084 0.000 1.034 120 V CA 1.518 63.759 62.300 -0.098 0.000 1.027 120 V CB -0.352 31.421 31.823 -0.084 0.000 0.667 120 V HN 0.557 nan 8.190 nan 0.000 0.457 121 A N -0.161 122.597 122.820 -0.104 0.000 1.969 121 A HA -0.371 3.949 4.320 -0.000 0.000 0.223 121 A C 2.067 179.622 177.584 -0.049 0.000 1.218 121 A CA 2.653 54.627 52.037 -0.106 0.000 0.667 121 A CB -0.601 18.306 19.000 -0.155 0.000 0.826 121 A HN 0.691 nan 8.150 nan 0.000 0.472 122 E N -0.964 119.220 120.200 -0.028 0.000 2.028 122 E HA -0.202 4.147 4.350 -0.000 0.000 0.190 122 E C 2.284 178.897 176.600 0.021 0.000 0.984 122 E CA 1.132 57.538 56.400 0.010 0.000 0.800 122 E CB -0.284 29.427 29.700 0.018 0.000 0.758 122 E HN 0.757 nan 8.360 nan 0.000 0.448 123 Q N 0.137 119.900 119.800 -0.061 0.000 2.268 123 Q HA -0.213 4.127 4.340 -0.000 0.000 0.210 123 Q C 2.016 178.138 176.000 0.204 0.000 0.988 123 Q CA 0.956 56.707 55.803 -0.087 0.000 0.883 123 Q CB -0.098 28.417 28.738 -0.371 0.000 0.911 123 Q HN 0.224 nan 8.270 nan 0.000 0.430 124 I N 0.642 121.282 120.570 0.116 0.000 2.333 124 I HA -0.167 4.003 4.170 -0.000 0.000 0.246 124 I C 1.564 177.771 176.117 0.151 0.000 1.106 124 I CA 1.332 62.723 61.300 0.151 0.000 1.411 124 I CB -0.098 37.957 38.000 0.093 0.000 1.082 124 I HN 0.094 nan 8.210 nan 0.000 0.420 125 E N -0.062 120.190 120.200 0.086 0.000 2.516 125 E HA -0.071 4.279 4.350 -0.000 0.000 0.199 125 E C 1.593 178.252 176.600 0.098 0.000 1.069 125 E CA 0.326 56.753 56.400 0.045 0.000 0.876 125 E CB 0.003 29.708 29.700 0.009 0.000 0.843 125 E HN 0.414 nan 8.360 nan 0.000 0.530 126 R N 0.142 120.756 120.500 0.189 0.000 2.397 126 R HA 0.209 4.549 4.340 -0.000 0.000 0.241 126 R C -0.131 176.248 176.300 0.132 0.000 0.914 126 R CA -0.170 56.059 56.100 0.215 0.000 1.071 126 R CB 0.484 31.037 30.300 0.422 0.000 1.116 126 R HN -0.111 nan 8.270 nan 0.000 0.524 127 R N -0.650 119.956 120.500 0.176 0.000 3.527 127 R HA -0.135 4.205 4.340 -0.000 0.000 0.288 127 R C -1.016 175.289 176.300 0.009 0.000 1.146 127 R CA 0.358 56.518 56.100 0.100 0.000 0.778 127 R CB -2.805 27.512 30.300 0.027 0.000 1.289 127 R HN 0.062 nan 8.270 nan 0.000 0.454 128 F N 0.425 120.405 119.950 0.051 0.000 2.380 128 F HA 0.501 5.028 4.527 -0.000 0.000 0.325 128 F C 1.522 177.341 175.800 0.031 0.000 1.136 128 F CA -0.218 57.802 58.000 0.033 0.000 1.171 128 F CB 0.622 39.638 39.000 0.027 0.000 1.230 128 F HN 0.175 nan 8.300 nan 0.000 0.554 129 A N 2.301 125.246 122.820 0.208 0.000 2.496 129 A HA 0.260 4.580 4.320 -0.000 0.000 0.278 129 A C 1.006 178.669 177.584 0.132 0.000 1.137 129 A CA -0.306 51.807 52.037 0.126 0.000 0.805 129 A CB -0.518 18.540 19.000 0.096 0.000 1.077 129 A HN 0.730 nan 8.150 nan 0.000 0.513 130 V N 4.176 124.154 119.914 0.106 0.000 2.287 130 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 130 V C 2.651 178.788 176.094 0.071 0.000 1.053 130 V CA 2.590 64.945 62.300 0.091 0.000 1.027 130 V CB -1.045 30.828 31.823 0.084 0.000 0.646 130 V HN 1.085 nan 8.190 nan 0.000 0.447 131 R N 0.678 121.218 120.500 0.066 0.000 2.143 131 R HA -0.272 4.068 4.340 -0.000 0.000 0.239 131 R C 2.492 178.824 176.300 0.054 0.000 1.126 131 R CA 2.651 58.787 56.100 0.060 0.000 0.927 131 R CB -0.610 29.723 30.300 0.056 0.000 0.860 131 R HN 0.423 nan 8.270 nan 0.000 0.433 132 R N -0.298 120.238 120.500 0.059 0.000 2.120 132 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 132 R C 1.887 178.211 176.300 0.041 0.000 1.123 132 R CA 1.416 57.549 56.100 0.054 0.000 0.975 132 R CB -0.317 30.026 30.300 0.070 0.000 0.866 132 R HN 0.438 nan 8.270 nan 0.000 0.446 133 A N 0.505 123.354 122.820 0.048 0.000 2.168 133 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 133 A C 1.645 179.219 177.584 -0.016 0.000 1.152 133 A CA 0.691 52.728 52.037 0.001 0.000 0.716 133 A CB -0.044 18.964 19.000 0.013 0.000 0.794 133 A HN 0.246 nan 8.150 nan 0.000 0.465 134 I N -1.468 119.105 120.570 0.005 0.000 3.136 134 I HA 0.061 4.230 4.170 -0.000 0.000 0.262 134 I C 1.919 178.029 176.117 -0.011 0.000 1.132 134 I CA 0.683 61.980 61.300 -0.004 0.000 1.450 134 I CB -1.193 36.815 38.000 0.013 0.000 1.315 134 I HN 0.081 nan 8.210 nan 0.000 0.460 135 K N 1.202 121.604 120.400 0.003 0.000 2.286 135 K HA -0.203 4.117 4.320 -0.000 0.000 0.203 135 K C 1.939 178.536 176.600 -0.005 0.000 1.045 135 K CA 1.257 57.545 56.287 0.002 0.000 0.935 135 K CB 0.039 32.551 32.500 0.019 0.000 0.737 135 K HN 0.450 nan 8.250 nan 0.000 0.460 136 Q N -0.735 119.060 119.800 -0.008 0.000 2.084 136 Q HA 0.050 4.390 4.340 -0.000 0.000 0.194 136 Q C 1.703 177.685 176.000 -0.029 0.000 0.969 136 Q CA 0.856 56.649 55.803 -0.017 0.000 0.829 136 Q CB -0.007 28.718 28.738 -0.022 0.000 0.904 136 Q HN 0.238 nan 8.270 nan 0.000 0.464 137 A N 0.006 122.802 122.820 -0.040 0.000 2.259 137 A HA -0.063 4.257 4.320 -0.000 0.000 0.212 137 A C 1.770 179.333 177.584 -0.034 0.000 1.178 137 A CA 0.910 52.919 52.037 -0.046 0.000 0.734 137 A CB -0.176 18.789 19.000 -0.058 0.000 0.774 137 A HN 0.289 nan 8.150 nan 0.000 0.481 138 V N -1.247 118.650 119.914 -0.029 0.000 2.521 138 V HA -0.092 4.028 4.120 -0.000 0.000 0.239 138 V C 2.343 178.427 176.094 -0.016 0.000 1.053 138 V CA 1.556 63.842 62.300 -0.024 0.000 1.073 138 V CB -0.424 31.377 31.823 -0.036 0.000 0.746 138 V HN 0.587 nan 8.190 nan 0.000 0.476 139 Q N 0.515 120.306 119.800 -0.014 0.000 2.561 139 Q HA -0.138 4.202 4.340 -0.000 0.000 0.217 139 Q C 1.998 177.992 176.000 -0.011 0.000 0.980 139 Q CA 1.412 57.210 55.803 -0.008 0.000 0.927 139 Q CB -0.433 28.303 28.738 -0.004 0.000 0.980 139 Q HN 0.548 nan 8.270 nan 0.000 0.525 140 R N -1.691 118.799 120.500 -0.017 0.000 2.128 140 R HA 0.057 4.397 4.340 -0.000 0.000 0.211 140 R C 1.536 177.825 176.300 -0.017 0.000 1.067 140 R CA 0.870 56.958 56.100 -0.020 0.000 1.010 140 R CB 0.256 30.539 30.300 -0.030 0.000 0.922 140 R HN 0.219 nan 8.270 nan 0.000 0.457 141 V N 1.056 120.961 119.914 -0.014 0.000 2.667 141 V HA -0.167 3.953 4.120 -0.000 0.000 0.252 141 V C 2.169 178.259 176.094 -0.007 0.000 1.065 141 V CA 1.159 63.453 62.300 -0.010 0.000 1.083 141 V CB -0.099 31.723 31.823 -0.002 0.000 0.692 141 V HN 0.315 nan 8.190 nan 0.000 0.468 142 M N -0.677 118.920 119.600 -0.004 0.000 2.325 142 M HA 0.026 4.505 4.480 -0.000 0.000 0.265 142 M C 2.103 178.400 176.300 -0.004 0.000 1.094 142 M CA 1.084 56.383 55.300 -0.001 0.000 1.161 142 M CB -1.082 31.522 32.600 0.006 0.000 1.358 142 M HN 0.348 nan 8.290 nan 0.000 0.446 143 E N 1.229 121.425 120.200 -0.005 0.000 2.267 143 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 143 E C 0.265 176.859 176.600 -0.009 0.000 0.998 143 E CA 1.068 57.465 56.400 -0.006 0.000 0.830 143 E CB 0.202 29.899 29.700 -0.006 0.000 0.751 143 E HN 0.411 nan 8.360 nan 0.000 0.491 144 S N -0.586 115.107 115.700 -0.012 0.000 2.694 144 S HA 0.420 4.890 4.470 -0.000 0.000 0.211 144 S C 0.338 174.926 174.600 -0.019 0.000 1.328 144 S CA -0.166 58.025 58.200 -0.015 0.000 1.236 144 S CB 0.558 63.748 63.200 -0.016 0.000 1.121 144 S HN 0.292 nan 8.310 nan 0.000 0.517 145 G N 0.498 109.286 108.800 -0.020 0.000 2.374 145 G HA2 0.195 4.155 3.960 -0.000 0.000 0.289 145 G HA3 0.195 4.155 3.960 -0.000 0.000 0.289 145 G C 0.058 174.934 174.900 -0.041 0.000 1.004 145 G CA -0.124 44.959 45.100 -0.028 0.000 1.292 145 G HN 1.623 nan 8.290 nan 0.000 0.502 146 A N 0.574 123.370 122.820 -0.039 0.000 2.572 146 A HA 0.864 5.184 4.320 -0.000 0.000 0.295 146 A C 0.707 178.262 177.584 -0.048 0.000 1.072 146 A CA -0.131 51.872 52.037 -0.057 0.000 0.691 146 A CB 1.162 20.145 19.000 -0.029 0.000 1.291 146 A HN 0.273 nan 8.150 nan 0.000 0.404 147 K N 0.239 120.581 120.400 -0.098 0.000 2.284 147 K HA 0.249 4.569 4.320 -0.000 0.000 0.198 147 K C 0.728 177.416 176.600 0.148 0.000 1.048 147 K CA 0.995 57.270 56.287 -0.021 0.000 0.987 147 K CB 0.575 32.985 32.500 -0.149 0.000 0.800 147 K HN 0.843 nan 8.250 nan 0.000 0.486 148 G N 0.073 108.984 108.800 0.185 0.000 2.733 148 G HA2 0.633 4.593 3.960 -0.000 0.000 0.297 148 G HA3 0.633 4.593 3.960 -0.000 0.000 0.297 148 G C -1.910 173.093 174.900 0.171 0.000 1.422 148 G CA -0.507 44.741 45.100 0.247 0.000 0.942 148 G HN 0.098 nan 8.290 nan 0.000 0.510 149 A N 1.241 124.122 122.820 0.102 0.000 2.455 149 A HA 0.893 5.213 4.320 -0.000 0.000 0.300 149 A C -0.840 176.756 177.584 0.020 0.000 1.040 149 A CA -0.782 51.300 52.037 0.075 0.000 0.697 149 A CB 2.164 21.185 19.000 0.036 0.000 1.265 149 A HN 0.836 nan 8.150 nan 0.000 0.407 150 K N 1.973 122.412 120.400 0.065 0.000 2.565 150 K HA 0.615 4.935 4.320 -0.000 0.000 0.249 150 K C -2.049 174.607 176.600 0.094 0.000 0.958 150 K CA -0.363 55.917 56.287 -0.011 0.000 0.806 150 K CB 1.989 34.475 32.500 -0.023 0.000 1.194 150 K HN 0.491 nan 8.250 nan 0.000 0.434 151 V N 6.045 125.926 119.914 -0.055 0.000 2.487 151 V HA 0.520 4.640 4.120 -0.000 0.000 0.298 151 V C -0.469 175.615 176.094 -0.016 0.000 1.028 151 V CA -0.725 61.571 62.300 -0.007 0.000 0.860 151 V CB 1.639 33.443 31.823 -0.032 0.000 0.991 151 V HN 0.699 nan 8.190 nan 0.000 0.427 152 I N 5.117 125.732 120.570 0.075 0.000 2.447 152 I HA 0.494 4.664 4.170 -0.000 0.000 0.287 152 I C -0.639 175.556 176.117 0.130 0.000 1.023 152 I CA -0.759 60.618 61.300 0.128 0.000 1.083 152 I CB 2.125 40.266 38.000 0.234 0.000 1.245 152 I HN 0.281 nan 8.210 nan 0.000 0.434 153 V N 5.127 125.116 119.914 0.124 0.000 2.532 153 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 153 V C 0.645 176.820 176.094 0.136 0.000 1.041 153 V CA -0.383 61.986 62.300 0.115 0.000 0.926 153 V CB 1.707 33.585 31.823 0.092 0.000 0.992 153 V HN 0.947 nan 8.190 nan 0.000 0.457 154 S N 3.634 119.417 115.700 0.137 0.000 2.140 154 S HA 0.508 4.977 4.470 -0.000 0.000 0.218 154 S C 0.540 175.206 174.600 0.110 0.000 1.282 154 S CA 0.143 58.422 58.200 0.131 0.000 1.050 154 S CB 0.031 63.316 63.200 0.142 0.000 0.907 154 S HN 1.114 nan 8.310 nan 0.000 0.420 155 G N -1.675 107.187 108.800 0.102 0.000 2.417 155 G HA2 0.583 4.543 3.960 -0.000 0.000 0.334 155 G HA3 0.583 4.543 3.960 -0.000 0.000 0.334 155 G C -0.302 174.660 174.900 0.104 0.000 1.150 155 G CA -1.012 44.142 45.100 0.090 0.000 0.923 155 G HN 0.641 nan 8.290 nan 0.000 0.485 156 R N -0.465 120.088 120.500 0.089 0.000 3.613 156 R HA -0.139 4.201 4.340 -0.000 0.000 0.419 156 R C 0.258 176.601 176.300 0.072 0.000 1.059 156 R CA 0.002 56.160 56.100 0.096 0.000 0.984 156 R CB -2.013 28.393 30.300 0.177 0.000 1.692 156 R HN 0.598 nan 8.270 nan 0.000 0.504 157 I N 1.311 121.915 120.570 0.057 0.000 2.906 157 I HA -0.127 4.043 4.170 -0.000 0.000 0.302 157 I C 1.722 177.803 176.117 -0.061 0.000 1.220 157 I CA 1.982 63.303 61.300 0.034 0.000 1.441 157 I CB 0.191 38.217 38.000 0.043 0.000 1.336 157 I HN 0.573 nan 8.210 nan 0.000 0.565 158 G N 4.577 113.306 108.800 -0.117 0.000 2.180 158 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.263 158 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.263 158 G C 1.037 175.651 174.900 -0.478 0.000 0.989 158 G CA 0.498 45.459 45.100 -0.233 0.000 0.692 158 G HN 1.691 nan 8.290 nan 0.000 0.526 159 G N -1.358 107.042 108.800 -0.668 0.000 2.179 159 G HA2 0.154 4.114 3.960 -0.000 0.000 0.260 159 G HA3 0.154 4.114 3.960 -0.000 0.000 0.260 159 G C 0.936 175.700 174.900 -0.228 0.000 0.977 159 G CA 1.146 45.790 45.100 -0.761 0.000 0.641 159 G HN 2.349 nan 8.290 nan 0.000 0.533 160 A N 0.247 122.979 122.820 -0.147 0.000 2.567 160 A HA 0.454 4.774 4.320 -0.000 0.000 0.240 160 A C 1.240 178.813 177.584 -0.018 0.000 1.053 160 A CA 1.466 53.464 52.037 -0.065 0.000 0.755 160 A CB 0.126 19.101 19.000 -0.042 0.000 0.978 160 A HN 0.742 nan 8.150 nan 0.000 0.507 161 E N 0.940 121.136 120.200 -0.008 0.000 2.267 161 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 161 E C 0.705 177.314 176.600 0.015 0.000 0.998 161 E CA 1.126 57.533 56.400 0.012 0.000 0.830 161 E CB 0.093 29.799 29.700 0.009 0.000 0.751 161 E HN 0.711 nan 8.360 nan 0.000 0.491 162 Q N 0.750 120.555 119.800 0.009 0.000 2.389 162 Q HA 0.275 4.615 4.340 -0.000 0.000 0.244 162 Q C -1.295 174.717 176.000 0.021 0.000 1.056 162 Q CA -0.120 55.691 55.803 0.013 0.000 0.908 162 Q CB 1.025 29.768 28.738 0.007 0.000 1.273 162 Q HN 0.226 nan 8.270 nan 0.000 0.471 163 A N 5.614 128.452 122.820 0.030 0.000 2.484 163 A HA 0.301 4.621 4.320 -0.000 0.000 0.268 163 A C -0.008 177.601 177.584 0.041 0.000 1.114 163 A CA -0.083 51.979 52.037 0.042 0.000 0.780 163 A CB 0.130 19.158 19.000 0.047 0.000 1.061 163 A HN 0.872 nan 8.150 nan 0.000 0.505 164 R N 0.615 121.143 120.500 0.047 0.000 2.751 164 R HA 0.738 5.078 4.340 -0.000 0.000 0.217 164 R C -0.409 175.932 176.300 0.067 0.000 1.436 164 R CA -0.285 55.845 56.100 0.050 0.000 1.006 164 R CB 0.681 31.009 30.300 0.047 0.000 2.065 164 R HN 0.611 nan 8.270 nan 0.000 0.525 165 T N 0.738 115.340 114.554 0.080 0.000 3.755 165 T HA 0.106 4.456 4.350 -0.000 0.000 0.327 165 T C -1.657 173.132 174.700 0.148 0.000 0.801 165 T CA -0.507 61.659 62.100 0.110 0.000 1.026 165 T CB 0.683 69.613 68.868 0.103 0.000 1.040 165 T HN 0.404 nan 8.240 nan 0.000 0.470 166 E N 2.973 123.265 120.200 0.153 0.000 2.338 166 E HA 0.525 4.875 4.350 -0.000 0.000 0.272 166 E C -1.336 175.415 176.600 0.251 0.000 1.029 166 E CA -0.282 56.224 56.400 0.177 0.000 0.872 166 E CB 0.647 30.421 29.700 0.124 0.000 1.015 166 E HN 0.637 nan 8.360 nan 0.000 0.417 167 W N 4.156 125.489 121.300 0.054 0.000 2.756 167 W HA 0.650 5.310 4.660 -0.000 0.000 0.333 167 W C -1.684 174.867 176.519 0.053 0.000 1.025 167 W CA -0.467 56.913 57.345 0.058 0.000 1.246 167 W CB 1.157 30.643 29.460 0.043 0.000 1.358 167 W HN 0.584 nan 8.180 nan 0.000 0.444 168 A N 4.420 126.965 122.820 -0.457 0.000 2.402 168 A HA 0.927 5.247 4.320 -0.000 0.000 0.291 168 A C -1.395 175.836 177.584 -0.588 0.000 1.051 168 A CA -0.161 51.634 52.037 -0.404 0.000 0.716 168 A CB 0.867 19.789 19.000 -0.130 0.000 1.223 168 A HN 1.228 nan 8.150 nan 0.000 0.425 169 A N 1.707 124.167 122.820 -0.600 0.000 2.569 169 A HA 0.964 5.284 4.320 -0.000 0.000 0.290 169 A C -0.761 176.729 177.584 -0.157 0.000 1.136 169 A CA -0.546 51.250 52.037 -0.402 0.000 0.710 169 A CB 1.797 20.467 19.000 -0.550 0.000 1.303 169 A HN 1.183 nan 8.150 nan 0.000 0.413 170 Q N -0.773 118.983 119.800 -0.073 0.000 2.479 170 Q HA 0.487 4.827 4.340 -0.000 0.000 0.276 170 Q C 0.238 176.254 176.000 0.027 0.000 0.989 170 Q CA 0.403 56.201 55.803 -0.007 0.000 0.864 170 Q CB 1.646 30.383 28.738 -0.002 0.000 1.444 170 Q HN 2.687 nan 8.270 nan 0.000 0.388 171 G N 2.454 111.281 108.800 0.044 0.000 2.536 171 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.277 171 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.277 171 G C -0.866 174.078 174.900 0.074 0.000 1.155 171 G CA 0.188 45.330 45.100 0.071 0.000 0.960 171 G HN 0.636 nan 8.290 nan 0.000 0.544 172 R N -0.928 119.642 120.500 0.116 0.000 2.621 172 R HA 0.588 4.928 4.340 -0.000 0.000 0.284 172 R C -1.425 174.874 176.300 -0.000 0.000 0.998 172 R CA -0.647 55.479 56.100 0.044 0.000 0.895 172 R CB 2.766 33.082 30.300 0.027 0.000 1.195 172 R HN 0.594 nan 8.270 nan 0.000 0.450 173 V N 2.827 122.669 119.914 -0.119 0.000 2.465 173 V HA 0.240 4.360 4.120 -0.000 0.000 0.263 173 V C -2.418 173.530 176.094 -0.243 0.000 0.981 173 V CA -1.505 60.689 62.300 -0.176 0.000 0.838 173 V CB 1.280 33.056 31.823 -0.080 0.000 1.068 173 V HN 0.649 nan 8.190 nan 0.000 0.458 174 P HA 0.320 nan 4.420 nan 0.000 0.273 174 P C 0.489 177.711 177.300 -0.129 0.000 1.428 174 P CA -0.136 62.817 63.100 -0.246 0.000 0.995 174 P CB 0.823 32.328 31.700 -0.325 0.000 1.286 175 L N 1.030 122.224 121.223 -0.047 0.000 2.554 175 L HA 0.022 4.362 4.340 -0.000 0.000 0.226 175 L C 1.800 178.690 176.870 0.034 0.000 1.137 175 L CA 1.070 55.902 54.840 -0.014 0.000 0.863 175 L CB -0.943 41.059 42.059 -0.094 0.000 0.985 175 L HN 0.516 nan 8.230 nan 0.000 0.451 176 H N -1.313 117.729 119.070 -0.047 0.000 2.539 176 H HA 0.227 4.783 4.556 -0.000 0.000 0.269 176 H C 0.085 175.468 175.328 0.093 0.000 0.980 176 H CA 0.023 56.067 56.048 -0.007 0.000 1.152 176 H CB 0.447 30.181 29.762 -0.047 0.000 1.407 176 H HN 0.214 nan 8.280 nan 0.000 0.564 177 T N 1.402 116.051 114.554 0.158 0.000 2.907 177 T HA 0.131 4.481 4.350 -0.000 0.000 0.284 177 T C 1.340 176.108 174.700 0.113 0.000 1.004 177 T CA -0.631 61.533 62.100 0.108 0.000 1.063 177 T CB 2.071 70.951 68.868 0.019 0.000 0.992 177 T HN 0.027 nan 8.240 nan 0.000 0.483 178 L N 1.604 122.855 121.223 0.047 0.000 2.253 178 L HA 0.128 4.468 4.340 -0.000 0.000 0.205 178 L C 2.138 179.006 176.870 -0.003 0.000 1.078 178 L CA 1.262 56.075 54.840 -0.045 0.000 0.805 178 L CB -0.748 41.236 42.059 -0.123 0.000 0.963 178 L HN 0.696 nan 8.230 nan 0.000 0.459 179 R N 0.277 120.797 120.500 0.032 0.000 3.385 179 R HA 0.242 4.582 4.340 -0.000 0.000 0.236 179 R C 1.212 177.602 176.300 0.151 0.000 1.663 179 R CA 0.591 56.732 56.100 0.068 0.000 1.444 179 R CB -0.423 29.915 30.300 0.063 0.000 1.218 179 R HN 0.101 nan 8.270 nan 0.000 0.575 180 A N 1.512 124.426 122.820 0.156 0.000 1.997 180 A HA -0.095 4.225 4.320 -0.000 0.000 0.212 180 A C 1.150 178.974 177.584 0.400 0.000 1.178 180 A CA 0.349 52.557 52.037 0.284 0.000 0.698 180 A CB -0.147 18.936 19.000 0.138 0.000 0.842 180 A HN 0.608 nan 8.150 nan 0.000 0.458 181 N N -0.409 118.412 118.700 0.202 0.000 2.708 181 N HA -0.175 4.565 4.740 -0.000 0.000 0.251 181 N C -0.614 175.004 175.510 0.181 0.000 1.017 181 N CA 0.663 53.796 53.050 0.138 0.000 0.742 181 N CB -1.774 36.757 38.487 0.073 0.000 0.943 181 N HN 0.539 nan 8.380 nan 0.000 0.539 182 I N 0.524 121.247 120.570 0.253 0.000 2.308 182 I HA 0.053 4.223 4.170 -0.000 0.000 0.293 182 I C 0.784 177.038 176.117 0.229 0.000 1.078 182 I CA -0.678 60.798 61.300 0.293 0.000 1.292 182 I CB 0.285 38.485 38.000 0.333 0.000 1.423 182 I HN 0.172 nan 8.210 nan 0.000 0.493 183 D N 6.268 126.776 120.400 0.180 0.000 2.423 183 D HA 0.057 4.697 4.640 -0.000 0.000 0.238 183 D C -1.061 175.375 176.300 0.227 0.000 1.142 183 D CA 0.702 54.794 54.000 0.153 0.000 0.884 183 D CB 0.629 41.480 40.800 0.085 0.000 1.199 183 D HN 0.359 nan 8.370 nan 0.000 0.438 184 Y N 0.878 121.203 120.300 0.042 0.000 2.552 184 Y HA 0.564 5.114 4.550 -0.000 0.000 0.337 184 Y C -0.802 175.107 175.900 0.014 0.000 1.094 184 Y CA -0.350 57.748 58.100 -0.003 0.000 1.028 184 Y CB 1.693 40.167 38.460 0.023 0.000 1.321 184 Y HN 0.495 nan 8.280 nan 0.000 0.456 185 G N 3.106 111.338 108.800 -0.947 0.000 2.667 185 G HA2 0.455 4.415 3.960 -0.000 0.000 0.294 185 G HA3 0.455 4.415 3.960 -0.000 0.000 0.294 185 G C -2.744 171.775 174.900 -0.634 0.000 1.467 185 G CA -0.817 43.874 45.100 -0.680 0.000 0.852 185 G HN 0.678 nan 8.290 nan 0.000 0.521 186 F N 1.691 121.347 119.950 -0.489 0.000 2.477 186 F HA 0.786 5.313 4.527 -0.000 0.000 0.335 186 F C 0.073 175.774 175.800 -0.164 0.000 1.130 186 F CA -0.588 57.228 58.000 -0.305 0.000 0.948 186 F CB 1.721 40.593 39.000 -0.213 0.000 1.154 186 F HN 0.784 nan 8.300 nan 0.000 0.439 187 A N 6.084 128.363 122.820 -0.902 0.000 2.330 187 A HA 0.724 5.044 4.320 -0.000 0.000 0.329 187 A C -0.821 176.156 177.584 -1.012 0.000 1.135 187 A CA -0.708 50.910 52.037 -0.698 0.000 0.817 187 A CB 1.100 19.875 19.000 -0.375 0.000 1.269 187 A HN 0.778 nan 8.150 nan 0.000 0.469 188 L N 0.480 121.390 121.223 -0.521 0.000 2.543 188 L HA 0.803 5.143 4.340 -0.000 0.000 0.181 188 L C 0.851 177.599 176.870 -0.203 0.000 1.437 188 L CA 1.157 55.810 54.840 -0.310 0.000 3.059 188 L CB -0.833 41.166 42.059 -0.100 0.000 2.916 188 L HN 1.495 nan 8.230 nan 0.000 1.037 189 A N -0.186 122.560 122.820 -0.124 0.000 1.532 189 A HA 0.178 4.498 4.320 -0.000 0.000 0.391 189 A C -0.447 177.086 177.584 -0.084 0.000 0.375 189 A CA -0.598 51.385 52.037 -0.091 0.000 0.389 189 A CB -0.384 18.576 19.000 -0.066 0.000 2.090 189 A HN 0.523 nan 8.150 nan 0.000 0.395 190 R N 2.162 122.603 120.500 -0.097 0.000 3.026 190 R HA 0.304 4.644 4.340 -0.000 0.000 0.317 190 R C 0.606 176.809 176.300 -0.162 0.000 1.278 190 R CA 0.272 56.307 56.100 -0.107 0.000 1.407 190 R CB 0.828 31.080 30.300 -0.081 0.000 1.368 190 R HN 0.977 nan 8.270 nan 0.000 0.612 191 T N -2.503 111.889 114.554 -0.269 0.000 2.795 191 T HA -0.007 4.343 4.350 -0.000 0.000 0.314 191 T C 1.477 175.895 174.700 -0.471 0.000 1.069 191 T CA -0.101 61.705 62.100 -0.490 0.000 1.071 191 T CB 1.091 69.316 68.868 -1.072 0.000 0.988 191 T HN 0.105 nan 8.240 nan 0.000 0.543 192 T N 0.316 114.611 114.554 -0.432 0.000 2.915 192 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 192 T C 1.053 175.681 174.700 -0.120 0.000 1.071 192 T CA 1.327 63.316 62.100 -0.185 0.000 1.132 192 T CB -0.612 68.230 68.868 -0.043 0.000 0.878 192 T HN 0.866 nan 8.240 nan 0.000 0.479 193 Y N 0.991 121.300 120.300 0.015 0.000 2.496 193 Y HA 0.587 5.137 4.550 -0.000 0.000 0.313 193 Y C 1.141 177.052 175.900 0.018 0.000 1.184 193 Y CA -0.682 57.427 58.100 0.016 0.000 1.275 193 Y CB -0.741 37.729 38.460 0.017 0.000 1.103 193 Y HN 0.241 nan 8.280 nan 0.000 0.513 194 G N -0.505 108.269 108.800 -0.043 0.000 2.295 194 G HA2 0.024 3.984 3.960 -0.000 0.000 0.195 194 G HA3 0.024 3.984 3.960 -0.000 0.000 0.195 194 G C -1.597 173.274 174.900 -0.049 0.000 1.269 194 G CA -0.575 44.524 45.100 -0.003 0.000 1.170 194 G HN 0.196 nan 8.290 nan 0.000 0.511 195 V N 1.329 121.248 119.914 0.008 0.000 2.715 195 V HA 0.818 4.938 4.120 -0.000 0.000 0.310 195 V C 0.094 176.219 176.094 0.051 0.000 1.054 195 V CA -0.814 61.492 62.300 0.011 0.000 0.928 195 V CB 1.586 33.428 31.823 0.032 0.000 1.007 195 V HN 0.752 nan 8.190 nan 0.000 0.437 196 L N 1.907 123.158 121.223 0.045 0.000 2.235 196 L HA 0.945 5.285 4.340 -0.000 0.000 0.260 196 L C 0.322 177.252 176.870 0.101 0.000 1.025 196 L CA -0.237 54.650 54.840 0.077 0.000 0.836 196 L CB 2.009 44.106 42.059 0.062 0.000 1.395 196 L HN 0.835 nan 8.230 nan 0.000 0.443 197 G N -0.383 108.491 108.800 0.124 0.000 2.719 197 G HA2 0.615 4.575 3.960 -0.000 0.000 0.298 197 G HA3 0.615 4.575 3.960 -0.000 0.000 0.298 197 G C -1.959 173.003 174.900 0.104 0.000 1.411 197 G CA -0.265 44.971 45.100 0.227 0.000 0.991 197 G HN 0.235 nan 8.290 nan 0.000 0.509 198 V N 1.327 121.160 119.914 -0.134 0.000 2.524 198 V HA 0.476 4.596 4.120 -0.000 0.000 0.297 198 V C -0.330 175.771 176.094 0.013 0.000 1.035 198 V CA -1.069 61.170 62.300 -0.102 0.000 0.867 198 V CB 1.635 33.322 31.823 -0.226 0.000 1.004 198 V HN 0.713 nan 8.190 nan 0.000 0.426 199 K N 2.905 123.391 120.400 0.143 0.000 2.159 199 K HA 0.853 5.173 4.320 -0.000 0.000 0.266 199 K C -0.319 176.226 176.600 -0.091 0.000 0.975 199 K CA -0.443 55.913 56.287 0.116 0.000 0.865 199 K CB 2.305 34.915 32.500 0.184 0.000 1.087 199 K HN 0.836 nan 8.250 nan 0.000 0.446 200 A N 3.428 126.122 122.820 -0.210 0.000 2.291 200 A HA 0.436 4.756 4.320 -0.000 0.000 0.311 200 A C -1.453 176.050 177.584 -0.135 0.000 1.224 200 A CA -0.573 51.372 52.037 -0.153 0.000 0.821 200 A CB 0.151 19.067 19.000 -0.140 0.000 1.172 200 A HN 0.753 nan 8.150 nan 0.000 0.494 201 Y N 3.288 123.683 120.300 0.159 0.000 2.919 201 Y HA 0.370 4.920 4.550 -0.000 0.000 0.341 201 Y C -0.037 175.935 175.900 0.121 0.000 1.045 201 Y CA -0.308 57.886 58.100 0.157 0.000 1.218 201 Y CB 0.883 39.396 38.460 0.088 0.000 1.137 201 Y HN 0.546 nan 8.280 nan 0.000 0.577 202 I N 4.127 124.839 120.570 0.236 0.000 2.276 202 I HA 0.055 4.225 4.170 -0.000 0.000 0.290 202 I C -0.221 176.029 176.117 0.221 0.000 1.109 202 I CA -0.602 60.803 61.300 0.175 0.000 1.229 202 I CB 0.032 38.086 38.000 0.089 0.000 1.452 202 I HN 0.376 nan 8.210 nan 0.000 0.497 203 F N 6.777 126.784 119.950 0.096 0.000 2.543 203 F HA 0.185 4.712 4.527 -0.000 0.000 0.375 203 F C 0.136 175.968 175.800 0.053 0.000 1.075 203 F CA 0.263 58.308 58.000 0.075 0.000 1.225 203 F CB 0.551 39.586 39.000 0.059 0.000 1.099 203 F HN 0.306 nan 8.300 nan 0.000 0.561 204 L N 3.903 124.865 121.223 -0.435 0.000 2.814 204 L HA 0.459 4.799 4.340 -0.000 0.000 0.182 204 L C 1.101 177.538 176.870 -0.722 0.000 1.386 204 L CA 0.154 54.725 54.840 -0.449 0.000 1.190 204 L CB -0.660 41.300 42.059 -0.167 0.000 1.399 204 L HN 0.687 nan 8.230 nan 0.000 0.685 205 G N -0.309 108.232 108.800 -0.433 0.000 2.415 205 G HA2 0.400 4.360 3.960 -0.000 0.000 0.327 205 G HA3 0.400 4.360 3.960 -0.000 0.000 0.327 205 G C -1.026 173.817 174.900 -0.096 0.000 1.182 205 G CA -0.321 44.604 45.100 -0.292 0.000 0.924 205 G HN 0.150 nan 8.290 nan 0.000 0.470 206 E N 0.273 120.496 120.200 0.038 0.000 2.435 206 E HA 0.249 4.599 4.350 -0.000 0.000 0.254 206 E C 0.944 177.609 176.600 0.108 0.000 1.289 206 E CA -0.005 56.530 56.400 0.224 0.000 0.983 206 E CB 0.671 30.510 29.700 0.232 0.000 1.010 206 E HN 0.442 nan 8.360 nan 0.000 0.509 207 V N -1.773 118.201 119.914 0.100 0.000 2.745 207 V HA -0.359 3.761 4.120 -0.000 0.000 0.150 207 V C 0.368 176.488 176.094 0.045 0.000 0.454 207 V CA 1.670 64.004 62.300 0.058 0.000 1.212 207 V CB -3.248 28.600 31.823 0.040 0.000 1.411 207 V HN 0.627 nan 8.190 nan 0.000 1.061 208 I N 0.000 120.605 120.570 0.059 0.000 2.984 208 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494