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 1vos_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 IFLGEV 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 0.000 174.910 174.900 0.017 0.000 0.946 2 G CA 0.000 45.110 45.100 0.016 0.000 0.502 3 N N 0.802 119.510 118.700 0.013 0.000 2.776 3 N HA 0.603 5.343 4.740 0.000 0.000 0.319 3 N C -0.227 175.285 175.510 0.004 0.000 1.316 3 N CA -0.871 52.185 53.050 0.011 0.000 0.890 3 N CB 0.906 39.399 38.487 0.010 0.000 1.165 3 N HN 0.556 nan 8.380 nan 0.000 0.596 4 K N -0.163 120.233 120.400 -0.007 0.000 5.464 4 K HA -0.213 4.107 4.320 0.000 0.000 0.546 4 K C -0.481 176.116 176.600 -0.005 0.000 1.400 4 K CA 0.412 56.684 56.287 -0.026 0.000 1.316 4 K CB -1.613 30.858 32.500 -0.049 0.000 1.861 4 K HN 0.528 nan 8.250 nan 0.000 0.307 5 I N -0.681 119.905 120.570 0.027 0.000 3.747 5 I HA 0.317 4.487 4.170 0.000 0.000 0.250 5 I C 0.704 176.885 176.117 0.106 0.000 1.364 5 I CA -0.606 60.745 61.300 0.085 0.000 0.808 5 I CB -0.092 38.000 38.000 0.152 0.000 1.706 5 I HN 0.566 nan 8.210 nan 0.000 0.795 6 H N 2.579 121.686 119.070 0.063 0.000 2.690 6 H HA 0.400 4.956 4.556 -0.000 0.000 0.289 6 H C -2.050 173.367 175.328 0.148 0.000 1.089 6 H CA -2.594 53.496 56.048 0.070 0.000 1.299 6 H CB 0.715 30.532 29.762 0.091 0.000 1.405 6 H HN 0.325 nan 8.280 nan 0.000 0.463 7 P HA -0.187 nan 4.420 nan 0.000 0.215 7 P C 1.463 178.669 177.300 -0.156 0.000 1.153 7 P CA 1.206 64.232 63.100 -0.124 0.000 0.853 7 P CB 0.519 32.112 31.700 -0.178 0.000 0.788 8 I N -0.132 120.140 120.570 -0.497 0.000 2.423 8 I HA -0.179 3.991 4.170 0.000 0.000 0.254 8 I C 2.682 178.680 176.117 -0.198 0.000 1.151 8 I CA 1.422 62.515 61.300 -0.345 0.000 1.421 8 I CB -1.356 36.457 38.000 -0.312 0.000 1.079 8 I HN 0.008 nan 8.210 nan 0.000 0.431 9 G N 1.554 110.248 108.800 -0.175 0.000 2.553 9 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 9 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 9 G C 1.390 176.260 174.900 -0.051 0.000 1.195 9 G CA 0.912 46.014 45.100 0.003 0.000 0.779 9 G HN 0.230 nan 8.290 nan 0.000 0.577 10 F N 1.119 121.027 119.950 -0.070 0.000 2.043 10 F HA -0.100 4.427 4.527 -0.000 0.000 0.297 10 F C 2.990 178.781 175.800 -0.016 0.000 1.121 10 F CA 1.894 59.881 58.000 -0.022 0.000 1.199 10 F CB -0.550 38.430 39.000 -0.032 0.000 0.968 10 F HN -0.004 nan 8.300 nan 0.000 0.478 11 R N 0.298 120.896 120.500 0.163 0.000 2.159 11 R HA -0.167 4.173 4.340 0.000 0.000 0.237 11 R C 2.170 178.494 176.300 0.040 0.000 1.131 11 R CA 1.206 57.351 56.100 0.075 0.000 0.982 11 R CB -0.886 29.426 30.300 0.021 0.000 0.868 11 R HN 0.365 nan 8.270 nan 0.000 0.453 12 L N -0.280 120.903 121.223 -0.066 0.000 2.137 12 L HA -0.220 4.120 4.340 0.000 0.000 0.213 12 L C 2.396 179.396 176.870 0.218 0.000 1.085 12 L CA 1.628 56.345 54.840 -0.205 0.000 0.760 12 L CB -0.539 40.956 42.059 -0.941 0.000 0.893 12 L HN 0.388 nan 8.230 nan 0.000 0.434 13 G N -1.319 107.704 108.800 0.372 0.000 2.545 13 G HA2 0.037 3.997 3.960 0.000 0.000 0.212 13 G HA3 0.037 3.997 3.960 0.000 0.000 0.212 13 G C 1.376 176.406 174.900 0.217 0.000 1.144 13 G CA -0.041 45.326 45.100 0.445 0.000 0.813 13 G HN 0.053 nan 8.290 nan 0.000 0.531 14 I N 1.439 122.106 120.570 0.161 0.000 3.284 14 I HA 0.078 4.248 4.170 0.000 0.000 0.231 14 I C 1.684 177.851 176.117 0.083 0.000 1.041 14 I CA 1.367 62.731 61.300 0.107 0.000 1.478 14 I CB -1.333 36.725 38.000 0.097 0.000 1.340 14 I HN 0.142 nan 8.210 nan 0.000 0.449 15 T N 0.436 115.029 114.554 0.065 0.000 3.379 15 T HA 0.557 4.907 4.350 0.000 0.000 0.274 15 T C 0.042 174.756 174.700 0.022 0.000 1.555 15 T CA -0.409 61.713 62.100 0.037 0.000 1.297 15 T CB -0.202 68.677 68.868 0.020 0.000 1.132 15 T HN 0.277 nan 8.240 nan 0.000 0.722 16 R N 1.252 121.774 120.500 0.036 0.000 2.648 16 R HA 0.106 4.446 4.340 0.000 0.000 0.214 16 R C -1.673 174.654 176.300 0.044 0.000 1.269 16 R CA -0.248 55.858 56.100 0.011 0.000 0.808 16 R CB -0.724 29.555 30.300 -0.035 0.000 1.444 16 R HN 0.355 nan 8.270 nan 0.000 0.350 17 D N 2.940 123.382 120.400 0.071 0.000 2.772 17 D HA -0.195 4.445 4.640 0.000 0.000 0.227 17 D C 0.306 176.697 176.300 0.152 0.000 1.114 17 D CA 0.874 54.949 54.000 0.124 0.000 0.832 17 D CB 0.475 41.335 40.800 0.100 0.000 1.154 17 D HN 0.288 nan 8.370 nan 0.000 0.514 18 W N 1.690 123.004 121.300 0.023 0.000 2.073 18 W HA -0.085 4.575 4.660 0.000 0.000 0.358 18 W C 1.365 177.907 176.519 0.037 0.000 1.321 18 W CA 0.016 57.373 57.345 0.021 0.000 1.317 18 W CB 0.536 29.988 29.460 -0.014 0.000 1.226 18 W HN 0.528 nan 8.180 nan 0.000 0.622 19 E N 0.270 120.644 120.200 0.291 0.000 2.065 19 E HA -0.055 4.295 4.350 0.000 0.000 0.191 19 E C 1.114 177.906 176.600 0.321 0.000 0.960 19 E CA 0.559 57.096 56.400 0.228 0.000 0.824 19 E CB -0.380 29.393 29.700 0.123 0.000 0.793 19 E HN 0.095 nan 8.360 nan 0.000 0.459 20 S N 2.144 118.108 115.700 0.440 0.000 3.456 20 S HA 0.095 4.565 4.470 0.000 0.000 0.229 20 S C -0.297 174.390 174.600 0.146 0.000 1.416 20 S CA -0.238 58.213 58.200 0.419 0.000 1.197 20 S CB -0.586 62.858 63.200 0.408 0.000 1.201 20 S HN 0.160 nan 8.310 nan 0.000 0.479 21 R N 1.671 122.288 120.500 0.196 0.000 2.221 21 R HA 0.632 4.972 4.340 0.000 0.000 0.327 21 R C -0.390 175.987 176.300 0.129 0.000 1.033 21 R CA -0.625 55.455 56.100 -0.034 0.000 0.887 21 R CB 0.350 30.715 30.300 0.109 0.000 1.057 21 R HN 0.472 nan 8.270 nan 0.000 0.455 22 W N 1.366 122.686 121.300 0.033 0.000 2.929 22 W HA 0.307 4.967 4.660 -0.000 0.000 0.363 22 W C -2.123 174.477 176.519 0.136 0.000 1.168 22 W CA -1.274 56.111 57.345 0.066 0.000 1.163 22 W CB 0.406 29.880 29.460 0.023 0.000 1.455 22 W HN 0.456 nan 8.180 nan 0.000 0.568 23 Y N 1.447 121.951 120.300 0.340 0.000 2.332 23 Y HA 0.586 5.136 4.550 0.000 0.000 0.326 23 Y C 0.130 176.237 175.900 0.344 0.000 0.978 23 Y CA 0.270 58.507 58.100 0.229 0.000 1.205 23 Y CB 1.350 39.873 38.460 0.106 0.000 1.131 23 Y HN 0.657 nan 8.280 nan 0.000 0.462 24 A N 3.135 125.987 122.820 0.054 0.000 1.748 24 A HA 0.754 5.074 4.320 0.000 0.000 0.171 24 A C 0.887 178.438 177.584 -0.055 0.000 1.736 24 A CA 0.471 52.578 52.037 0.116 0.000 1.179 24 A CB -0.520 18.688 19.000 0.347 0.000 0.961 24 A HN 1.662 nan 8.150 nan 0.000 0.653 25 G N -0.391 108.522 108.800 0.188 0.000 2.545 25 G HA2 0.047 4.007 3.960 0.000 0.000 0.216 25 G HA3 0.047 4.007 3.960 0.000 0.000 0.216 25 G C 0.200 175.081 174.900 -0.032 0.000 1.314 25 G CA 0.363 45.406 45.100 -0.095 0.000 0.906 25 G HN 1.036 nan 8.290 nan 0.000 0.563 26 K N -1.097 119.214 120.400 -0.149 0.000 2.404 26 K HA -0.304 4.016 4.320 0.000 0.000 0.130 26 K C 1.770 178.366 176.600 -0.006 0.000 1.402 26 K CA 1.888 58.126 56.287 -0.082 0.000 0.717 26 K CB -0.560 31.916 32.500 -0.039 0.000 0.512 26 K HN 0.683 nan 8.250 nan 0.000 1.009 27 K N 1.085 121.497 120.400 0.020 0.000 2.366 27 K HA -0.256 4.064 4.320 0.000 0.000 0.202 27 K C 2.116 178.791 176.600 0.124 0.000 1.045 27 K CA 1.919 58.240 56.287 0.058 0.000 0.934 27 K CB -0.187 32.334 32.500 0.035 0.000 0.746 27 K HN 0.257 nan 8.250 nan 0.000 0.470 28 Q N -0.084 119.809 119.800 0.156 0.000 2.077 28 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 28 Q C 1.576 177.728 176.000 0.254 0.000 0.989 28 Q CA 1.656 57.569 55.803 0.183 0.000 0.853 28 Q CB -0.603 28.248 28.738 0.188 0.000 0.907 28 Q HN 0.381 nan 8.270 nan 0.000 0.418 29 Y N 0.779 121.136 120.300 0.095 0.000 2.425 29 Y HA -0.254 4.296 4.550 -0.000 0.000 0.285 29 Y C 2.116 178.060 175.900 0.074 0.000 1.170 29 Y CA 1.610 59.779 58.100 0.114 0.000 1.304 29 Y CB -0.369 38.137 38.460 0.077 0.000 0.972 29 Y HN 0.269 nan 8.280 nan 0.000 0.558 30 R N -2.149 118.472 120.500 0.202 0.000 2.146 30 R HA 0.011 4.351 4.340 0.000 0.000 0.206 30 R C 1.857 178.205 176.300 0.081 0.000 1.049 30 R CA 1.096 57.266 56.100 0.117 0.000 1.029 30 R CB -0.507 29.852 30.300 0.099 0.000 0.949 30 R HN 0.259 nan 8.270 nan 0.000 0.471 31 H N 0.860 119.947 119.070 0.028 0.000 2.332 31 H HA 0.140 4.696 4.556 0.000 0.000 0.316 31 H C 1.990 177.301 175.328 -0.027 0.000 1.069 31 H CA 1.024 57.071 56.048 -0.001 0.000 1.484 31 H CB -0.019 29.740 29.762 -0.004 0.000 1.496 31 H HN 0.151 nan 8.280 nan 0.000 0.623 32 L N 0.845 122.177 121.223 0.182 0.000 1.978 32 L HA -0.193 4.147 4.340 0.000 0.000 0.218 32 L C 2.562 179.392 176.870 -0.067 0.000 1.075 32 L CA 1.703 56.559 54.840 0.026 0.000 0.767 32 L CB -0.752 41.280 42.059 -0.044 0.000 0.890 32 L HN 0.260 nan 8.230 nan 0.000 0.434 33 L N -0.624 120.553 121.223 -0.076 0.000 2.079 33 L HA -0.247 4.093 4.340 0.000 0.000 0.210 33 L C 2.565 179.399 176.870 -0.060 0.000 1.081 33 L CA 1.588 56.357 54.840 -0.117 0.000 0.752 33 L CB -0.215 41.785 42.059 -0.097 0.000 0.896 33 L HN 0.489 nan 8.230 nan 0.000 0.433 34 L N 0.052 121.257 121.223 -0.030 0.000 2.079 34 L HA -0.267 4.073 4.340 0.000 0.000 0.210 34 L C 2.652 179.488 176.870 -0.056 0.000 1.081 34 L CA 1.981 56.794 54.840 -0.045 0.000 0.752 34 L CB -0.435 41.578 42.059 -0.077 0.000 0.896 34 L HN 0.433 nan 8.230 nan 0.000 0.433 35 E N -0.332 119.840 120.200 -0.046 0.000 2.153 35 E HA -0.291 4.059 4.350 0.000 0.000 0.194 35 E C 1.348 177.911 176.600 -0.061 0.000 0.988 35 E CA 1.619 57.995 56.400 -0.041 0.000 0.811 35 E CB -0.351 29.346 29.700 -0.006 0.000 0.746 35 E HN 0.563 nan 8.360 nan 0.000 0.466 36 D N 1.193 121.542 120.400 -0.086 0.000 2.116 36 D HA -0.215 4.425 4.640 0.000 0.000 0.193 36 D C 2.011 178.281 176.300 -0.050 0.000 0.998 36 D CA 1.704 55.651 54.000 -0.090 0.000 0.836 36 D CB -0.432 40.308 40.800 -0.099 0.000 0.951 36 D HN 0.324 nan 8.370 nan 0.000 0.449 37 Q N 0.075 119.851 119.800 -0.039 0.000 2.123 37 Q HA 0.011 4.351 4.340 0.000 0.000 0.199 37 Q C 2.114 178.091 176.000 -0.037 0.000 0.966 37 Q CA 0.733 56.516 55.803 -0.034 0.000 0.845 37 Q CB -0.219 28.498 28.738 -0.035 0.000 0.907 37 Q HN 0.238 nan 8.270 nan 0.000 0.439 38 R N 0.510 120.985 120.500 -0.041 0.000 2.094 38 R HA -0.153 4.187 4.340 0.000 0.000 0.239 38 R C 1.975 178.256 176.300 -0.032 0.000 1.137 38 R CA 1.659 57.736 56.100 -0.037 0.000 0.943 38 R CB -0.323 29.953 30.300 -0.038 0.000 0.850 38 R HN 0.300 nan 8.270 nan 0.000 0.433 39 I N -0.063 120.487 120.570 -0.034 0.000 2.252 39 I HA -0.248 3.922 4.170 0.000 0.000 0.245 39 I C 2.567 178.670 176.117 -0.023 0.000 1.102 39 I CA 1.188 62.470 61.300 -0.031 0.000 1.385 39 I CB -0.357 37.619 38.000 -0.041 0.000 1.064 39 I HN 0.174 nan 8.210 nan 0.000 0.414 40 R N 1.083 121.569 120.500 -0.024 0.000 2.103 40 R HA -0.166 4.174 4.340 0.000 0.000 0.234 40 R C 2.512 178.804 176.300 -0.013 0.000 1.132 40 R CA 1.927 58.019 56.100 -0.014 0.000 0.925 40 R CB -1.159 29.131 30.300 -0.017 0.000 0.842 40 R HN 0.473 nan 8.270 nan 0.000 0.430 41 G N 0.919 109.705 108.800 -0.023 0.000 2.597 41 G HA2 -0.313 3.647 3.960 0.000 0.000 0.222 41 G HA3 -0.313 3.647 3.960 0.000 0.000 0.222 41 G C 1.339 176.229 174.900 -0.016 0.000 1.135 41 G CA 1.236 46.321 45.100 -0.025 0.000 0.759 41 G HN 0.161 nan 8.290 nan 0.000 0.595 42 L N -0.117 121.099 121.223 -0.012 0.000 2.013 42 L HA 0.050 4.390 4.340 0.000 0.000 0.204 42 L C 2.907 179.780 176.870 0.005 0.000 1.081 42 L CA 1.051 55.887 54.840 -0.006 0.000 0.751 42 L CB -0.702 41.352 42.059 -0.009 0.000 0.901 42 L HN 0.362 nan 8.230 nan 0.000 0.440 43 L N -1.094 120.133 121.223 0.006 0.000 2.064 43 L HA -0.246 4.094 4.340 0.000 0.000 0.216 43 L C 2.075 178.970 176.870 0.041 0.000 1.077 43 L CA 1.847 56.698 54.840 0.017 0.000 0.766 43 L CB -1.214 40.851 42.059 0.010 0.000 0.890 43 L HN 0.227 nan 8.230 nan 0.000 0.435 44 E N 0.821 121.047 120.200 0.044 0.000 2.017 44 E HA -0.208 4.142 4.350 0.000 0.000 0.193 44 E C 2.157 178.812 176.600 0.091 0.000 0.997 44 E CA 1.863 58.313 56.400 0.084 0.000 0.804 44 E CB -0.285 29.447 29.700 0.054 0.000 0.757 44 E HN 0.587 nan 8.360 nan 0.000 0.448 45 K N 0.613 121.026 120.400 0.021 0.000 2.211 45 K HA -0.096 4.224 4.320 0.000 0.000 0.203 45 K C 1.985 178.612 176.600 0.044 0.000 1.050 45 K CA 0.578 56.866 56.287 0.001 0.000 0.945 45 K CB 0.064 32.548 32.500 -0.028 0.000 0.732 45 K HN 0.041 nan 8.250 nan 0.000 0.451 46 E N 0.888 121.114 120.200 0.043 0.000 2.026 46 E HA -0.178 4.172 4.350 0.000 0.000 0.206 46 E C 0.915 177.547 176.600 0.054 0.000 1.028 46 E CA 1.480 57.903 56.400 0.038 0.000 0.845 46 E CB -0.060 29.657 29.700 0.028 0.000 0.772 46 E HN 0.165 nan 8.360 nan 0.000 0.462 47 L N 0.247 121.513 121.223 0.071 0.000 3.141 47 L HA 0.147 4.487 4.340 0.000 0.000 0.263 47 L C 0.806 177.734 176.870 0.096 0.000 1.312 47 L CA -0.178 54.701 54.840 0.065 0.000 1.012 47 L CB 0.055 42.133 42.059 0.032 0.000 1.408 47 L HN 0.035 nan 8.230 nan 0.000 0.559 48 Y N 1.147 121.441 120.300 -0.010 0.000 2.365 48 Y HA -0.305 4.245 4.550 0.000 0.000 0.287 48 Y C 2.569 178.456 175.900 -0.023 0.000 1.162 48 Y CA 1.600 59.690 58.100 -0.017 0.000 1.260 48 Y CB 0.103 38.551 38.460 -0.021 0.000 0.976 48 Y HN 0.513 nan 8.280 nan 0.000 0.548 49 S N -0.810 114.909 115.700 0.033 0.000 2.481 49 S HA -0.091 4.379 4.470 0.000 0.000 0.231 49 S C 2.265 176.823 174.600 -0.070 0.000 0.996 49 S CA 0.516 58.698 58.200 -0.031 0.000 0.942 49 S CB -0.777 62.431 63.200 0.014 0.000 0.768 49 S HN 0.436 nan 8.310 nan 0.000 0.520 50 A N 1.959 124.743 122.820 -0.060 0.000 1.948 50 A HA 0.309 4.629 4.320 0.000 0.000 0.220 50 A C 1.928 179.458 177.584 -0.091 0.000 1.177 50 A CA 1.330 53.333 52.037 -0.057 0.000 0.636 50 A CB -1.460 17.517 19.000 -0.038 0.000 0.815 50 A HN 1.703 nan 8.150 nan 0.000 0.449 51 G N -1.028 107.672 108.800 -0.167 0.000 2.207 51 G HA2 -0.103 3.857 3.960 0.000 0.000 0.216 51 G HA3 -0.103 3.857 3.960 0.000 0.000 0.216 51 G C 0.106 174.910 174.900 -0.159 0.000 1.053 51 G CA -0.009 44.978 45.100 -0.188 0.000 0.764 51 G HN 1.436 nan 8.290 nan 0.000 0.495 52 L N -2.493 118.626 121.223 -0.173 0.000 2.472 52 L HA 0.601 4.941 4.340 0.000 0.000 0.273 52 L C 1.172 177.981 176.870 -0.101 0.000 1.254 52 L CA 0.732 55.515 54.840 -0.095 0.000 0.823 52 L CB 0.655 42.675 42.059 -0.064 0.000 1.096 52 L HN 0.978 nan 8.230 nan 0.000 0.521 53 A N 0.789 123.587 122.820 -0.037 0.000 2.654 53 A HA 0.340 4.660 4.320 0.000 0.000 0.203 53 A C 0.467 178.043 177.584 -0.013 0.000 1.306 53 A CA -0.303 51.702 52.037 -0.052 0.000 1.041 53 A CB 0.258 19.222 19.000 -0.061 0.000 1.217 53 A HN 0.742 nan 8.150 nan 0.000 0.510 54 R N 0.149 120.683 120.500 0.056 0.000 2.983 54 R HA 0.354 4.694 4.340 0.000 0.000 0.290 54 R C -1.803 174.562 176.300 0.108 0.000 1.327 54 R CA -0.174 55.989 56.100 0.104 0.000 1.062 54 R CB 1.411 31.834 30.300 0.205 0.000 1.307 54 R HN 0.026 nan 8.270 nan 0.000 0.389 55 V N 4.033 123.986 119.914 0.065 0.000 2.162 55 V HA 0.121 4.241 4.120 0.000 0.000 0.255 55 V C -0.293 175.840 176.094 0.064 0.000 1.304 55 V CA -0.354 61.976 62.300 0.051 0.000 1.198 55 V CB 0.242 32.095 31.823 0.049 0.000 1.333 55 V HN 0.622 nan 8.190 nan 0.000 0.493 56 D N 3.741 124.171 120.400 0.050 0.000 2.372 56 D HA 0.509 5.149 4.640 0.000 0.000 0.243 56 D C -0.214 176.124 176.300 0.062 0.000 1.121 56 D CA 0.276 54.315 54.000 0.064 0.000 0.898 56 D CB 1.134 41.950 40.800 0.028 0.000 1.202 56 D HN 0.379 nan 8.370 nan 0.000 0.428 57 I N 0.875 121.511 120.570 0.110 0.000 2.534 57 I HA 0.196 4.366 4.170 0.000 0.000 0.288 57 I C -0.409 175.802 176.117 0.156 0.000 1.077 57 I CA -0.566 60.805 61.300 0.119 0.000 1.051 57 I CB 1.956 40.054 38.000 0.164 0.000 1.234 57 I HN 0.212 nan 8.210 nan 0.000 0.425 58 E N 5.950 126.211 120.200 0.101 0.000 3.167 58 E HA 0.262 4.612 4.350 0.000 0.000 0.212 58 E C -0.543 176.108 176.600 0.085 0.000 1.143 58 E CA -0.474 55.996 56.400 0.116 0.000 1.002 58 E CB 0.746 30.491 29.700 0.074 0.000 1.315 58 E HN 0.404 nan 8.360 nan 0.000 0.422 59 R N 1.428 121.985 120.500 0.096 0.000 4.113 59 R HA 0.160 4.500 4.340 0.000 0.000 0.179 59 R C 0.420 176.755 176.300 0.059 0.000 1.781 59 R CA -0.199 55.876 56.100 -0.042 0.000 1.402 59 R CB -0.248 29.808 30.300 -0.407 0.000 1.375 59 R HN 0.240 nan 8.270 nan 0.000 0.786 60 A N 1.511 124.368 122.820 0.061 0.000 2.492 60 A HA 0.238 4.558 4.320 0.000 0.000 0.236 60 A C 0.726 178.345 177.584 0.058 0.000 1.078 60 A CA -0.073 52.012 52.037 0.080 0.000 0.773 60 A CB 0.197 19.229 19.000 0.052 0.000 1.023 60 A HN 0.693 nan 8.150 nan 0.000 0.504 61 A N 2.623 125.494 122.820 0.085 0.000 2.504 61 A HA 0.299 4.619 4.320 0.000 0.000 0.280 61 A C 0.576 178.173 177.584 0.023 0.000 1.125 61 A CA 0.810 52.887 52.037 0.067 0.000 0.873 61 A CB -0.863 18.186 19.000 0.082 0.000 0.997 61 A HN 1.130 nan 8.150 nan 0.000 0.542 62 D N 0.872 121.267 120.400 -0.007 0.000 3.039 62 D HA -0.166 4.474 4.640 0.000 0.000 0.222 62 D C -0.362 175.923 176.300 -0.026 0.000 1.179 62 D CA 1.500 55.483 54.000 -0.028 0.000 0.880 62 D CB -1.363 39.426 40.800 -0.018 0.000 1.115 62 D HN 0.743 nan 8.370 nan 0.000 0.416 63 N N 0.271 118.960 118.700 -0.019 0.000 2.664 63 N HA 0.166 4.905 4.740 0.000 0.000 0.287 63 N C 0.121 175.620 175.510 -0.018 0.000 1.869 63 N CA -0.211 52.830 53.050 -0.016 0.000 0.832 63 N CB 1.254 39.740 38.487 -0.001 0.000 1.293 63 N HN -0.057 nan 8.380 nan 0.000 0.498 64 V N 0.555 120.443 119.914 -0.043 0.000 3.230 64 V HA 0.100 4.220 4.120 0.000 0.000 0.302 64 V C 1.398 177.475 176.094 -0.028 0.000 1.158 64 V CA 0.878 63.147 62.300 -0.051 0.000 1.279 64 V CB 0.825 32.588 31.823 -0.101 0.000 0.983 64 V HN 0.535 nan 8.190 nan 0.000 0.506 65 A N 1.883 124.693 122.820 -0.017 0.000 1.922 65 A HA 0.639 4.959 4.320 0.000 0.000 0.192 65 A C 0.379 177.955 177.584 -0.014 0.000 2.007 65 A CA 0.650 52.681 52.037 -0.009 0.000 1.054 65 A CB 0.201 19.206 19.000 0.008 0.000 1.106 65 A HN 1.432 nan 8.150 nan 0.000 0.639 66 V N 0.152 120.065 119.914 -0.001 0.000 3.553 66 V HA -0.121 3.999 4.120 0.000 0.000 0.508 66 V C -0.434 175.645 176.094 -0.026 0.000 0.682 66 V CA 1.005 63.302 62.300 -0.004 0.000 2.060 66 V CB -1.408 30.405 31.823 -0.016 0.000 2.485 66 V HN 0.897 nan 8.190 nan 0.000 0.510 67 T N 3.747 118.274 114.554 -0.044 0.000 3.477 67 T HA 0.382 4.732 4.350 0.000 0.000 0.277 67 T C -0.384 174.203 174.700 -0.189 0.000 1.090 67 T CA -0.335 61.700 62.100 -0.108 0.000 1.635 67 T CB 0.870 69.669 68.868 -0.114 0.000 0.817 67 T HN 0.752 nan 8.240 nan 0.000 0.609 68 V N 2.957 122.792 119.914 -0.130 0.000 2.843 68 V HA 0.184 4.304 4.120 0.000 0.000 0.305 68 V C 0.611 176.589 176.094 -0.193 0.000 1.065 68 V CA -0.362 61.870 62.300 -0.112 0.000 1.116 68 V CB 0.268 32.070 31.823 -0.035 0.000 0.968 68 V HN 0.664 nan 8.190 nan 0.000 0.487 69 H N 2.094 121.158 119.070 -0.010 0.000 2.467 69 H HA 0.632 5.188 4.556 0.000 0.000 0.331 69 H C -0.517 174.792 175.328 -0.032 0.000 1.120 69 H CA -0.255 55.782 56.048 -0.018 0.000 1.270 69 H CB 1.940 31.689 29.762 -0.021 0.000 1.466 69 H HN 0.423 nan 8.280 nan 0.000 0.504 70 V N 1.342 121.308 119.914 0.087 0.000 2.962 70 V HA 0.353 4.473 4.120 0.000 0.000 0.313 70 V C 1.023 177.121 176.094 0.007 0.000 1.099 70 V CA -0.499 61.813 62.300 0.020 0.000 0.971 70 V CB 1.592 33.413 31.823 -0.003 0.000 1.028 70 V HN 0.933 nan 8.190 nan 0.000 0.430 71 A N 2.490 125.293 122.820 -0.028 0.000 1.823 71 A HA 0.002 4.322 4.320 0.000 0.000 0.214 71 A C 1.070 178.643 177.584 -0.018 0.000 1.227 71 A CA 1.109 53.126 52.037 -0.033 0.000 0.616 71 A CB -0.500 18.465 19.000 -0.057 0.000 0.874 71 A HN 0.711 nan 8.150 nan 0.000 0.455 72 K N 1.167 121.554 120.400 -0.021 0.000 2.491 72 K HA 0.067 4.387 4.320 0.000 0.000 0.279 72 K C -1.875 174.723 176.600 -0.004 0.000 1.026 72 K CA -1.022 55.258 56.287 -0.012 0.000 1.070 72 K CB 0.089 32.581 32.500 -0.013 0.000 0.887 72 K HN 0.373 nan 8.250 nan 0.000 0.481 73 P HA -0.163 nan 4.420 nan 0.000 0.212 73 P C 1.000 178.302 177.300 0.004 0.000 1.180 73 P CA 0.912 64.015 63.100 0.006 0.000 0.770 73 P CB 0.076 31.779 31.700 0.005 0.000 0.568 74 G N -1.256 107.545 108.800 0.003 0.000 2.848 74 G HA2 0.037 3.997 3.960 0.000 0.000 0.208 74 G HA3 0.037 3.997 3.960 0.000 0.000 0.208 74 G C 1.556 176.456 174.900 -0.001 0.000 1.152 74 G CA 0.075 45.176 45.100 0.001 0.000 0.789 74 G HN 0.184 nan 8.290 nan 0.000 0.531 75 V N 0.894 120.807 119.914 -0.001 0.000 2.332 75 V HA -0.223 3.897 4.120 0.000 0.000 0.248 75 V C 2.950 179.042 176.094 -0.003 0.000 1.055 75 V CA 1.666 63.964 62.300 -0.002 0.000 1.038 75 V CB -0.643 31.178 31.823 -0.003 0.000 0.651 75 V HN 0.282 nan 8.190 nan 0.000 0.450 76 V N 0.253 120.164 119.914 -0.005 0.000 2.332 76 V HA -0.259 3.861 4.120 0.000 0.000 0.248 76 V C 2.317 178.408 176.094 -0.005 0.000 1.055 76 V CA 1.718 64.014 62.300 -0.006 0.000 1.038 76 V CB -0.791 31.027 31.823 -0.008 0.000 0.651 76 V HN 0.436 nan 8.190 nan 0.000 0.450 77 I N 0.359 120.926 120.570 -0.005 0.000 2.657 77 I HA 0.042 4.212 4.170 0.000 0.000 0.261 77 I C 1.274 177.389 176.117 -0.003 0.000 1.212 77 I CA 1.556 62.853 61.300 -0.005 0.000 1.453 77 I CB -2.132 35.865 38.000 -0.005 0.000 1.092 77 I HN 0.563 nan 8.210 nan 0.000 0.452 78 G N 1.734 110.532 108.800 -0.002 0.000 2.483 78 G HA2 -0.179 3.781 3.960 0.000 0.000 0.521 78 G HA3 -0.179 3.781 3.960 0.000 0.000 0.521 78 G C 0.402 175.301 174.900 -0.001 0.000 1.278 78 G CA -0.264 44.836 45.100 -0.001 0.000 0.965 78 G HN 0.426 nan 8.290 nan 0.000 0.504 79 R N 0.452 120.952 120.500 -0.000 0.000 3.385 79 R HA 0.463 4.803 4.340 0.000 0.000 0.236 79 R C 1.322 177.622 176.300 -0.000 0.000 1.663 79 R CA 1.040 57.141 56.100 0.000 0.000 1.444 79 R CB -0.414 29.886 30.300 0.001 0.000 1.218 79 R HN 2.235 nan 8.270 nan 0.000 0.575 80 G N -0.958 107.842 108.800 -0.000 0.000 3.505 80 G HA2 0.025 3.985 3.960 0.000 0.000 0.210 80 G HA3 0.025 3.985 3.960 0.000 0.000 0.210 80 G C 0.334 175.233 174.900 -0.001 0.000 1.047 80 G CA -0.404 44.696 45.100 -0.001 0.000 0.884 80 G HN 0.862 nan 8.290 nan 0.000 0.434 81 G N 0.182 108.981 108.800 -0.002 0.000 2.273 81 G HA2 0.491 4.451 3.960 0.000 0.000 0.208 81 G HA3 0.491 4.451 3.960 0.000 0.000 0.208 81 G C -0.261 174.637 174.900 -0.003 0.000 1.779 81 G CA 0.701 45.800 45.100 -0.003 0.000 1.173 81 G HN 0.556 nan 8.290 nan 0.000 0.616 82 E N 1.082 121.280 120.200 -0.003 0.000 3.312 82 E HA 0.268 4.618 4.350 0.000 0.000 0.178 82 E C 2.088 178.687 176.600 -0.003 0.000 1.204 82 E CA -0.042 56.356 56.400 -0.003 0.000 1.335 82 E CB -0.021 29.678 29.700 -0.002 0.000 1.680 82 E HN 0.282 nan 8.360 nan 0.000 0.503 83 R N 1.244 121.742 120.500 -0.003 0.000 2.200 83 R HA -0.035 4.305 4.340 0.000 0.000 0.234 83 R C 2.229 178.526 176.300 -0.005 0.000 1.127 83 R CA 0.929 57.028 56.100 -0.003 0.000 0.989 83 R CB -0.365 29.934 30.300 -0.001 0.000 0.869 83 R HN 0.337 nan 8.270 nan 0.000 0.459 84 I N 0.546 121.113 120.570 -0.005 0.000 2.145 84 I HA -0.365 3.805 4.170 0.000 0.000 0.244 84 I C 2.295 178.407 176.117 -0.008 0.000 1.075 84 I CA 1.718 63.013 61.300 -0.008 0.000 1.332 84 I CB -0.097 37.898 38.000 -0.008 0.000 1.033 84 I HN 0.144 nan 8.210 nan 0.000 0.410 85 R N 0.579 121.075 120.500 -0.007 0.000 2.062 85 R HA -0.080 4.260 4.340 0.000 0.000 0.229 85 R C 2.070 178.365 176.300 -0.008 0.000 1.128 85 R CA 2.025 58.120 56.100 -0.008 0.000 0.960 85 R CB -1.027 29.269 30.300 -0.006 0.000 0.855 85 R HN 0.351 nan 8.270 nan 0.000 0.432 86 V N 1.276 121.187 119.914 -0.006 0.000 2.370 86 V HA -0.305 3.815 4.120 0.000 0.000 0.252 86 V C 2.284 178.373 176.094 -0.008 0.000 1.068 86 V CA 2.068 64.365 62.300 -0.006 0.000 1.061 86 V CB -0.565 31.255 31.823 -0.004 0.000 0.656 86 V HN 0.290 nan 8.190 nan 0.000 0.455 87 L N -0.535 120.684 121.223 -0.008 0.000 2.056 87 L HA -0.144 4.196 4.340 0.000 0.000 0.207 87 L C 2.653 179.515 176.870 -0.013 0.000 1.078 87 L CA 1.778 56.612 54.840 -0.010 0.000 0.749 87 L CB -0.625 41.428 42.059 -0.010 0.000 0.901 87 L HN 0.201 nan 8.230 nan 0.000 0.433 88 R N 0.239 120.731 120.500 -0.013 0.000 2.285 88 R HA -0.168 4.172 4.340 0.000 0.000 0.213 88 R C 1.876 178.167 176.300 -0.015 0.000 1.068 88 R CA 1.117 57.207 56.100 -0.016 0.000 1.004 88 R CB 0.121 30.412 30.300 -0.014 0.000 0.873 88 R HN 0.422 nan 8.270 nan 0.000 0.467 89 E N -0.519 119.673 120.200 -0.013 0.000 2.514 89 E HA -0.058 4.292 4.350 0.000 0.000 0.215 89 E C 1.265 177.858 176.600 -0.013 0.000 0.946 89 E CA -0.178 56.215 56.400 -0.013 0.000 1.038 89 E CB 0.302 29.996 29.700 -0.010 0.000 1.069 89 E HN 0.230 nan 8.360 nan 0.000 0.503 90 E N 1.723 121.915 120.200 -0.012 0.000 2.008 90 E HA -0.172 4.178 4.350 0.000 0.000 0.191 90 E C 2.336 178.927 176.600 -0.015 0.000 0.986 90 E CA 1.211 57.604 56.400 -0.012 0.000 0.807 90 E CB -0.359 29.335 29.700 -0.010 0.000 0.766 90 E HN 0.447 nan 8.360 nan 0.000 0.450 91 L N -0.711 120.501 121.223 -0.018 0.000 2.263 91 L HA -0.063 4.277 4.340 0.000 0.000 0.216 91 L C 2.351 179.205 176.870 -0.026 0.000 1.111 91 L CA 1.760 56.586 54.840 -0.024 0.000 0.773 91 L CB -0.661 41.381 42.059 -0.029 0.000 0.906 91 L HN 0.064 nan 8.230 nan 0.000 0.439 92 A N 0.536 123.342 122.820 -0.023 0.000 1.930 92 A HA -0.108 4.212 4.320 0.000 0.000 0.217 92 A C 2.328 179.900 177.584 -0.020 0.000 1.175 92 A CA 1.224 53.247 52.037 -0.023 0.000 0.627 92 A CB -0.333 18.655 19.000 -0.020 0.000 0.815 92 A HN 0.375 nan 8.150 nan 0.000 0.443 93 K N -0.337 120.053 120.400 -0.017 0.000 2.032 93 K HA -0.121 4.199 4.320 0.000 0.000 0.209 93 K C 1.976 178.567 176.600 -0.015 0.000 1.048 93 K CA 1.421 57.700 56.287 -0.014 0.000 0.927 93 K CB -0.724 31.769 32.500 -0.012 0.000 0.712 93 K HN 0.568 nan 8.250 nan 0.000 0.441 94 L N 0.931 122.144 121.223 -0.017 0.000 2.044 94 L HA -0.091 4.249 4.340 0.000 0.000 0.205 94 L C 0.371 177.229 176.870 -0.020 0.000 1.075 94 L CA 1.347 56.177 54.840 -0.016 0.000 0.747 94 L CB 0.107 42.154 42.059 -0.019 0.000 0.903 94 L HN 0.251 nan 8.230 nan 0.000 0.435 95 T N -3.066 111.472 114.554 -0.027 0.000 3.176 95 T HA 0.380 4.730 4.350 0.000 0.000 0.337 95 T C 0.132 174.810 174.700 -0.037 0.000 0.957 95 T CA -0.240 61.839 62.100 -0.035 0.000 1.092 95 T CB 0.878 69.718 68.868 -0.048 0.000 1.018 95 T HN 0.149 nan 8.240 nan 0.000 0.473 96 G N 2.574 111.355 108.800 -0.032 0.000 3.455 96 G HA2 0.208 4.168 3.960 0.000 0.000 0.250 96 G HA3 0.208 4.168 3.960 0.000 0.000 0.250 96 G C 0.895 175.774 174.900 -0.034 0.000 1.071 96 G CA -0.749 44.333 45.100 -0.030 0.000 1.812 96 G HN 0.569 nan 8.290 nan 0.000 0.643 97 K N 1.151 121.526 120.400 -0.042 0.000 2.630 97 K HA 0.017 4.337 4.320 0.000 0.000 0.204 97 K C 0.492 177.068 176.600 -0.040 0.000 1.024 97 K CA -0.499 55.760 56.287 -0.047 0.000 1.157 97 K CB -0.327 32.134 32.500 -0.065 0.000 0.899 97 K HN 0.349 nan 8.250 nan 0.000 0.501 98 N N 0.880 119.561 118.700 -0.032 0.000 2.537 98 N HA -0.176 4.564 4.740 0.000 0.000 0.286 98 N C -1.217 174.276 175.510 -0.029 0.000 1.245 98 N CA 0.535 53.569 53.050 -0.026 0.000 0.704 98 N CB -0.652 37.822 38.487 -0.021 0.000 0.910 98 N HN 0.135 nan 8.380 nan 0.000 0.542 99 V N 1.027 120.923 119.914 -0.030 0.000 2.482 99 V HA 0.766 4.886 4.120 0.000 0.000 0.295 99 V C 0.418 176.496 176.094 -0.025 0.000 1.026 99 V CA -0.239 62.041 62.300 -0.032 0.000 0.856 99 V CB 1.538 33.333 31.823 -0.046 0.000 1.001 99 V HN 0.594 nan 8.190 nan 0.000 0.424 100 A N 6.180 128.988 122.820 -0.020 0.000 2.507 100 A HA 0.520 4.840 4.320 0.000 0.000 0.235 100 A C -0.273 177.299 177.584 -0.020 0.000 1.070 100 A CA 0.017 52.045 52.037 -0.016 0.000 0.768 100 A CB 0.296 19.290 19.000 -0.011 0.000 1.011 100 A HN 1.386 nan 8.150 nan 0.000 0.502 101 L N 2.812 124.023 121.223 -0.019 0.000 2.318 101 L HA 0.386 4.726 4.340 0.000 0.000 0.277 101 L C -0.989 175.867 176.870 -0.024 0.000 1.008 101 L CA -0.519 54.308 54.840 -0.022 0.000 0.846 101 L CB 0.611 42.658 42.059 -0.020 0.000 1.220 101 L HN 0.733 nan 8.230 nan 0.000 0.423 102 N N 4.319 123.001 118.700 -0.031 0.000 2.362 102 N HA 0.666 5.406 4.740 0.000 0.000 0.298 102 N C -1.204 174.269 175.510 -0.062 0.000 1.048 102 N CA -0.405 52.621 53.050 -0.040 0.000 0.858 102 N CB 2.763 41.227 38.487 -0.039 0.000 1.218 102 N HN 0.246 nan 8.380 nan 0.000 0.488 103 V N 0.800 120.674 119.914 -0.067 0.000 3.049 103 V HA 0.470 4.590 4.120 0.000 0.000 0.309 103 V C -0.593 175.444 176.094 -0.095 0.000 1.148 103 V CA -0.814 61.433 62.300 -0.088 0.000 0.990 103 V CB 2.544 34.336 31.823 -0.052 0.000 1.039 103 V HN 0.532 nan 8.190 nan 0.000 0.430 104 Q N 0.759 120.482 119.800 -0.130 0.000 2.687 104 Q HA 0.572 4.912 4.340 0.000 0.000 0.305 104 Q C -0.703 175.336 176.000 0.065 0.000 1.006 104 Q CA -0.717 55.060 55.803 -0.043 0.000 0.763 104 Q CB 3.014 31.698 28.738 -0.090 0.000 1.506 104 Q HN 0.862 nan 8.270 nan 0.000 0.459 105 E N -0.277 120.009 120.200 0.144 0.000 2.961 105 E HA 0.581 4.931 4.350 0.000 0.000 0.254 105 E C -1.057 175.631 176.600 0.146 0.000 1.192 105 E CA -0.625 55.841 56.400 0.110 0.000 1.069 105 E CB 1.405 31.138 29.700 0.055 0.000 1.338 105 E HN 0.208 nan 8.360 nan 0.000 0.596 106 V N 2.555 122.495 119.914 0.043 0.000 2.516 106 V HA 0.094 4.214 4.120 0.000 0.000 0.271 106 V C -0.701 175.373 176.094 -0.034 0.000 0.992 106 V CA -0.693 61.595 62.300 -0.021 0.000 0.857 106 V CB 0.961 32.769 31.823 -0.024 0.000 1.047 106 V HN 0.595 nan 8.190 nan 0.000 0.455 107 Q N 2.921 122.696 119.800 -0.042 0.000 2.306 107 Q HA 0.421 4.761 4.340 0.000 0.000 0.241 107 Q C 0.463 176.439 176.000 -0.041 0.000 0.948 107 Q CA -0.337 55.447 55.803 -0.032 0.000 0.886 107 Q CB 0.761 29.484 28.738 -0.025 0.000 1.227 107 Q HN 0.540 nan 8.270 nan 0.000 0.457 108 N N 1.744 120.427 118.700 -0.027 0.000 2.663 108 N HA -0.107 4.633 4.740 0.000 0.000 0.263 108 N C -1.930 173.563 175.510 -0.029 0.000 1.109 108 N CA 0.646 53.682 53.050 -0.024 0.000 0.701 108 N CB -0.115 38.357 38.487 -0.025 0.000 0.879 108 N HN 0.704 nan 8.380 nan 0.000 0.550 109 P HA -0.132 nan 4.420 nan 0.000 0.219 109 P C 1.214 178.502 177.300 -0.020 0.000 1.150 109 P CA 1.078 64.160 63.100 -0.030 0.000 0.814 109 P CB 0.157 31.840 31.700 -0.028 0.000 0.787 110 N N 0.118 118.813 118.700 -0.010 0.000 2.205 110 N HA -0.120 4.620 4.740 0.000 0.000 0.186 110 N C 1.369 176.882 175.510 0.006 0.000 1.015 110 N CA 0.993 54.044 53.050 0.002 0.000 0.862 110 N CB -0.681 37.811 38.487 0.008 0.000 0.986 110 N HN 0.138 nan 8.380 nan 0.000 0.429 111 L N -0.643 120.578 121.223 -0.003 0.000 2.872 111 L HA 0.310 4.650 4.340 0.000 0.000 0.245 111 L C -0.413 176.444 176.870 -0.022 0.000 1.211 111 L CA -0.156 54.682 54.840 -0.003 0.000 1.013 111 L CB 0.405 42.461 42.059 -0.005 0.000 1.326 111 L HN -0.042 nan 8.230 nan 0.000 0.525 112 S N 0.205 115.890 115.700 -0.026 0.000 2.406 112 S HA 0.379 4.849 4.470 0.000 0.000 0.224 112 S C 1.101 175.684 174.600 -0.030 0.000 1.426 112 S CA -0.295 57.880 58.200 -0.042 0.000 1.179 112 S CB 1.656 64.821 63.200 -0.058 0.000 1.042 112 S HN 0.311 nan 8.310 nan 0.000 0.479 113 A N 4.655 127.471 122.820 -0.007 0.000 1.940 113 A HA 0.018 4.338 4.320 0.000 0.000 0.219 113 A C -0.635 176.945 177.584 -0.007 0.000 1.176 113 A CA 1.459 53.526 52.037 0.051 0.000 0.631 113 A CB -1.526 17.558 19.000 0.139 0.000 0.814 113 A HN 0.499 nan 8.150 nan 0.000 0.446 114 P HA -0.113 nan 4.420 nan 0.000 0.221 114 P C 1.390 178.595 177.300 -0.158 0.000 1.145 114 P CA 0.806 63.780 63.100 -0.209 0.000 0.795 114 P CB 0.042 31.639 31.700 -0.171 0.000 0.775 115 L N -1.826 119.329 121.223 -0.113 0.000 2.316 115 L HA 0.003 4.343 4.340 0.000 0.000 0.207 115 L C 1.965 178.779 176.870 -0.093 0.000 1.070 115 L CA 0.552 55.321 54.840 -0.119 0.000 0.820 115 L CB -0.120 41.884 42.059 -0.092 0.000 0.992 115 L HN -0.228 nan 8.230 nan 0.000 0.466 116 V N 0.062 119.946 119.914 -0.050 0.000 2.453 116 V HA -0.188 3.932 4.120 0.000 0.000 0.247 116 V C 2.701 178.785 176.094 -0.018 0.000 1.048 116 V CA 1.489 63.773 62.300 -0.026 0.000 1.049 116 V CB -0.862 30.962 31.823 0.002 0.000 0.672 116 V HN 0.497 nan 8.190 nan 0.000 0.457 117 A N -0.374 122.453 122.820 0.011 0.000 2.024 117 A HA -0.301 4.019 4.320 0.000 0.000 0.220 117 A C 2.185 179.753 177.584 -0.026 0.000 1.164 117 A CA 1.959 54.026 52.037 0.049 0.000 0.643 117 A CB -0.433 18.647 19.000 0.134 0.000 0.806 117 A HN 0.668 nan 8.150 nan 0.000 0.451 118 Q N -0.890 118.860 119.800 -0.082 0.000 2.050 118 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 118 Q C 2.343 178.282 176.000 -0.100 0.000 0.980 118 Q CA 1.490 57.225 55.803 -0.114 0.000 0.840 118 Q CB -0.319 28.264 28.738 -0.258 0.000 0.898 118 Q HN 0.746 nan 8.270 nan 0.000 0.424 119 R N 0.919 121.356 120.500 -0.104 0.000 2.119 119 R HA -0.208 4.132 4.340 0.000 0.000 0.246 119 R C 2.046 178.250 176.300 -0.161 0.000 1.146 119 R CA 1.750 57.777 56.100 -0.122 0.000 0.962 119 R CB -0.358 29.895 30.300 -0.077 0.000 0.863 119 R HN 0.138 nan 8.270 nan 0.000 0.442 120 V N 1.190 121.042 119.914 -0.104 0.000 2.220 120 V HA -0.274 3.846 4.120 0.000 0.000 0.246 120 V C 2.629 178.640 176.094 -0.138 0.000 1.049 120 V CA 2.112 64.352 62.300 -0.100 0.000 1.003 120 V CB -1.139 30.659 31.823 -0.041 0.000 0.634 120 V HN 0.598 nan 8.190 nan 0.000 0.444 121 A N -0.217 122.541 122.820 -0.104 0.000 1.948 121 A HA -0.296 4.024 4.320 0.000 0.000 0.220 121 A C 2.124 179.618 177.584 -0.150 0.000 1.177 121 A CA 2.198 54.174 52.037 -0.101 0.000 0.636 121 A CB -0.599 18.379 19.000 -0.037 0.000 0.815 121 A HN 0.705 nan 8.150 nan 0.000 0.449 122 E N -0.438 119.639 120.200 -0.204 0.000 2.204 122 E HA -0.184 4.166 4.350 0.000 0.000 0.194 122 E C 1.861 178.034 176.600 -0.712 0.000 0.989 122 E CA 1.139 57.347 56.400 -0.319 0.000 0.824 122 E CB -0.158 29.369 29.700 -0.288 0.000 0.756 122 E HN 0.778 nan 8.360 nan 0.000 0.477 123 Q N -0.026 119.326 119.800 -0.747 0.000 2.444 123 Q HA 0.077 4.417 4.340 0.000 0.000 0.206 123 Q C 1.132 176.976 176.000 -0.260 0.000 0.948 123 Q CA 0.457 55.692 55.803 -0.947 0.000 0.946 123 Q CB 0.341 28.810 28.738 -0.447 0.000 1.027 123 Q HN 0.357 nan 8.270 nan 0.000 0.513 124 I N -1.026 119.426 120.570 -0.197 0.000 4.009 124 I HA 0.086 4.256 4.170 0.000 0.000 0.331 124 I C 1.209 177.276 176.117 -0.084 0.000 1.462 124 I CA 0.059 61.299 61.300 -0.099 0.000 1.117 124 I CB 0.361 38.291 38.000 -0.117 0.000 1.091 124 I HN 0.067 nan 8.210 nan 0.000 0.410 125 E N 1.702 121.874 120.200 -0.046 0.000 2.102 125 E HA 0.085 4.435 4.350 0.000 0.000 0.190 125 E C 0.515 177.149 176.600 0.058 0.000 0.971 125 E CA 0.707 57.105 56.400 -0.003 0.000 0.821 125 E CB 0.388 30.094 29.700 0.010 0.000 0.777 125 E HN 0.269 nan 8.360 nan 0.000 0.460 126 R N 0.169 120.770 120.500 0.168 0.000 2.648 126 R HA 0.237 4.577 4.340 0.000 0.000 0.341 126 R C -1.381 175.043 176.300 0.206 0.000 1.154 126 R CA -0.242 55.952 56.100 0.157 0.000 1.228 126 R CB 0.450 30.833 30.300 0.138 0.000 1.311 126 R HN 0.020 nan 8.270 nan 0.000 0.659 127 R N -0.494 120.147 120.500 0.235 0.000 1.270 127 R HA -0.222 4.118 4.340 0.000 0.000 0.409 127 R C -0.874 175.634 176.300 0.347 0.000 1.343 127 R CA 0.681 56.930 56.100 0.248 0.000 1.285 127 R CB -0.739 29.646 30.300 0.142 0.000 3.625 127 R HN 0.116 nan 8.270 nan 0.000 0.485 128 F N 0.191 120.163 119.950 0.037 0.000 3.233 128 F HA 0.722 5.249 4.527 -0.000 0.000 0.324 128 F C 0.733 176.555 175.800 0.036 0.000 1.443 128 F CA 0.021 58.039 58.000 0.030 0.000 1.043 128 F CB 0.048 39.062 39.000 0.023 0.000 1.662 128 F HN 0.678 nan 8.300 nan 0.000 0.447 129 A N 0.244 123.230 122.820 0.277 0.000 2.406 129 A HA 0.513 4.833 4.320 0.000 0.000 0.243 129 A C 0.144 177.811 177.584 0.139 0.000 1.082 129 A CA 0.130 52.258 52.037 0.152 0.000 0.786 129 A CB 0.120 19.200 19.000 0.133 0.000 1.029 129 A HN 0.464 nan 8.150 nan 0.000 0.495 130 V N 1.428 121.400 119.914 0.098 0.000 4.213 130 V HA 0.084 4.204 4.120 0.000 0.000 0.179 130 V C 2.223 178.357 176.094 0.066 0.000 1.148 130 V CA 0.470 62.823 62.300 0.088 0.000 1.346 130 V CB -1.140 30.730 31.823 0.078 0.000 1.703 130 V HN 0.916 nan 8.190 nan 0.000 0.525 131 R N 0.461 120.991 120.500 0.050 0.000 2.062 131 R HA -0.011 4.329 4.340 0.000 0.000 0.231 131 R C 2.360 178.685 176.300 0.041 0.000 1.136 131 R CA 1.466 57.590 56.100 0.039 0.000 0.948 131 R CB -0.287 30.029 30.300 0.027 0.000 0.845 131 R HN 0.380 nan 8.270 nan 0.000 0.430 132 R N 0.449 120.973 120.500 0.040 0.000 2.189 132 R HA 0.034 4.374 4.340 0.000 0.000 0.218 132 R C 2.190 178.520 176.300 0.050 0.000 1.074 132 R CA 0.749 56.873 56.100 0.040 0.000 0.991 132 R CB -0.221 30.101 30.300 0.035 0.000 0.883 132 R HN 0.205 nan 8.270 nan 0.000 0.457 133 A N 1.620 124.476 122.820 0.060 0.000 2.042 133 A HA -0.199 4.121 4.320 0.000 0.000 0.222 133 A C 1.925 179.545 177.584 0.059 0.000 1.167 133 A CA 1.251 53.330 52.037 0.069 0.000 0.649 133 A CB -0.522 18.527 19.000 0.083 0.000 0.809 133 A HN 0.192 nan 8.150 nan 0.000 0.457 134 I N -0.665 119.938 120.570 0.055 0.000 2.034 134 I HA -0.304 3.866 4.170 0.000 0.000 0.228 134 I C 2.431 178.580 176.117 0.054 0.000 1.041 134 I CA 1.900 63.234 61.300 0.056 0.000 1.321 134 I CB -0.419 37.616 38.000 0.058 0.000 1.062 134 I HN 0.215 nan 8.210 nan 0.000 0.389 135 K N 0.332 120.763 120.400 0.052 0.000 2.280 135 K HA -0.180 4.140 4.320 0.000 0.000 0.202 135 K C 2.078 178.705 176.600 0.044 0.000 1.047 135 K CA 0.802 57.118 56.287 0.049 0.000 0.942 135 K CB -0.130 32.397 32.500 0.045 0.000 0.739 135 K HN 0.334 nan 8.250 nan 0.000 0.457 136 Q N -0.437 119.391 119.800 0.046 0.000 2.308 136 Q HA -0.126 4.214 4.340 0.000 0.000 0.209 136 Q C 0.686 176.713 176.000 0.045 0.000 0.985 136 Q CA 1.070 56.901 55.803 0.047 0.000 0.881 136 Q CB 0.145 28.917 28.738 0.057 0.000 0.917 136 Q HN 0.241 nan 8.270 nan 0.000 0.443 137 A N -0.635 122.211 122.820 0.043 0.000 2.812 137 A HA 0.402 4.722 4.320 0.000 0.000 0.294 137 A C 0.524 178.129 177.584 0.036 0.000 1.014 137 A CA -0.276 51.783 52.037 0.037 0.000 1.024 137 A CB 0.629 19.648 19.000 0.032 0.000 1.162 137 A HN 0.060 nan 8.150 nan 0.000 0.511 138 V N -0.970 118.966 119.914 0.038 0.000 3.400 138 V HA 0.014 4.134 4.120 0.000 0.000 0.281 138 V C 1.597 177.713 176.094 0.035 0.000 1.617 138 V CA 0.156 62.479 62.300 0.039 0.000 1.044 138 V CB 0.334 32.185 31.823 0.047 0.000 0.858 138 V HN 0.496 nan 8.190 nan 0.000 0.425 139 Q N 1.142 120.962 119.800 0.033 0.000 2.089 139 Q HA 0.001 4.341 4.340 0.000 0.000 0.195 139 Q C 2.146 178.161 176.000 0.026 0.000 0.963 139 Q CA 1.103 56.923 55.803 0.029 0.000 0.834 139 Q CB -0.268 28.487 28.738 0.028 0.000 0.906 139 Q HN 0.564 nan 8.270 nan 0.000 0.452 140 R N 0.813 121.328 120.500 0.025 0.000 2.170 140 R HA -0.098 4.242 4.340 0.000 0.000 0.242 140 R C 2.379 178.693 176.300 0.023 0.000 1.145 140 R CA 1.008 57.121 56.100 0.022 0.000 0.984 140 R CB -1.031 29.281 30.300 0.020 0.000 0.869 140 R HN 0.018 nan 8.270 nan 0.000 0.455 141 V N 1.164 121.094 119.914 0.027 0.000 2.217 141 V HA -0.340 3.780 4.120 0.000 0.000 0.248 141 V C 2.177 178.289 176.094 0.030 0.000 1.050 141 V CA 2.311 64.630 62.300 0.031 0.000 1.007 141 V CB -0.481 31.361 31.823 0.033 0.000 0.639 141 V HN 0.310 nan 8.190 nan 0.000 0.452 142 M N 0.020 119.636 119.600 0.026 0.000 2.460 142 M HA -0.100 4.380 4.480 0.000 0.000 0.263 142 M C 1.948 178.260 176.300 0.020 0.000 1.071 142 M CA 1.596 56.910 55.300 0.022 0.000 1.096 142 M CB -0.980 31.631 32.600 0.018 0.000 1.408 142 M HN 0.500 nan 8.290 nan 0.000 0.463 143 E N -0.366 119.847 120.200 0.020 0.000 2.233 143 E HA -0.183 4.167 4.350 0.000 0.000 0.199 143 E C 0.341 176.951 176.600 0.017 0.000 1.004 143 E CA 1.463 57.873 56.400 0.017 0.000 0.819 143 E CB -0.010 29.700 29.700 0.017 0.000 0.738 143 E HN 0.606 nan 8.360 nan 0.000 0.478 144 S N -1.963 113.749 115.700 0.020 0.000 2.902 144 S HA 0.527 4.997 4.470 0.000 0.000 0.250 144 S C 0.546 175.163 174.600 0.027 0.000 1.046 144 S CA -0.054 58.158 58.200 0.020 0.000 1.069 144 S CB 0.820 64.031 63.200 0.017 0.000 0.967 144 S HN 0.504 nan 8.310 nan 0.000 0.530 145 G N 1.978 110.795 108.800 0.028 0.000 3.298 145 G HA2 0.182 4.142 3.960 0.000 0.000 0.260 145 G HA3 0.182 4.142 3.960 0.000 0.000 0.260 145 G C 0.385 175.311 174.900 0.044 0.000 1.681 145 G CA 0.365 45.485 45.100 0.034 0.000 1.094 145 G HN 1.966 nan 8.290 nan 0.000 0.575 146 A N 0.098 122.962 122.820 0.074 0.000 2.136 146 A HA -0.019 4.301 4.320 0.000 0.000 0.274 146 A C 0.504 178.133 177.584 0.075 0.000 1.388 146 A CA 2.426 54.522 52.037 0.099 0.000 0.741 146 A CB -1.739 17.303 19.000 0.070 0.000 1.173 146 A HN 1.377 nan 8.150 nan 0.000 0.329 147 K N 0.383 120.818 120.400 0.058 0.000 2.453 147 K HA 0.375 4.695 4.320 0.000 0.000 0.280 147 K C 0.975 177.550 176.600 -0.042 0.000 1.045 147 K CA 1.140 57.385 56.287 -0.070 0.000 1.059 147 K CB 0.224 32.552 32.500 -0.287 0.000 0.901 147 K HN 2.158 nan 8.250 nan 0.000 0.475 148 G N 1.197 109.974 108.800 -0.038 0.000 2.650 148 G HA2 0.119 4.079 3.960 0.000 0.000 0.686 148 G HA3 0.119 4.079 3.960 0.000 0.000 0.686 148 G C -0.430 174.478 174.900 0.013 0.000 1.205 148 G CA -0.499 44.590 45.100 -0.018 0.000 0.781 148 G HN 0.681 nan 8.290 nan 0.000 0.648 149 A N 0.377 123.197 122.820 0.001 0.000 2.758 149 A HA 0.620 4.940 4.320 0.000 0.000 0.223 149 A C 0.269 177.849 177.584 -0.006 0.000 0.877 149 A CA 0.677 52.721 52.037 0.012 0.000 1.152 149 A CB 0.220 19.232 19.000 0.019 0.000 1.239 149 A HN 0.910 nan 8.150 nan 0.000 0.470 150 K N 1.308 121.696 120.400 -0.020 0.000 2.263 150 K HA 0.554 4.874 4.320 0.000 0.000 0.282 150 K C -1.221 175.370 176.600 -0.016 0.000 1.089 150 K CA 0.087 56.342 56.287 -0.052 0.000 0.907 150 K CB 0.579 33.028 32.500 -0.085 0.000 1.148 150 K HN 0.136 nan 8.250 nan 0.000 0.470 151 V N 5.913 125.819 119.914 -0.013 0.000 2.925 151 V HA 0.467 4.587 4.120 0.000 0.000 0.311 151 V C -0.301 175.788 176.094 -0.008 0.000 1.104 151 V CA -0.948 61.357 62.300 0.010 0.000 0.954 151 V CB 2.020 33.858 31.823 0.026 0.000 1.022 151 V HN 0.624 nan 8.190 nan 0.000 0.427 152 I N 2.368 122.930 120.570 -0.013 0.000 2.822 152 I HA 0.657 4.827 4.170 0.000 0.000 0.312 152 I C 0.221 176.339 176.117 0.002 0.000 1.011 152 I CA -0.520 60.770 61.300 -0.017 0.000 1.105 152 I CB 1.801 39.773 38.000 -0.046 0.000 1.291 152 I HN 0.360 nan 8.210 nan 0.000 0.474 153 V N 1.255 121.177 119.914 0.015 0.000 5.190 153 V HA 0.345 4.465 4.120 0.000 0.000 0.160 153 V C 0.714 176.827 176.094 0.031 0.000 0.952 153 V CA 0.817 63.132 62.300 0.026 0.000 1.434 153 V CB 0.593 32.438 31.823 0.036 0.000 2.359 153 V HN 0.973 nan 8.190 nan 0.000 0.356 154 S N -1.447 114.276 115.700 0.038 0.000 4.738 154 S HA 0.514 4.984 4.470 0.000 0.000 0.176 154 S C 0.333 174.960 174.600 0.044 0.000 1.108 154 S CA 0.726 58.951 58.200 0.042 0.000 1.277 154 S CB 0.801 64.030 63.200 0.047 0.000 1.680 154 S HN 1.943 nan 8.310 nan 0.000 0.502 155 G N 0.742 109.573 108.800 0.051 0.000 2.325 155 G HA2 0.538 4.498 3.960 0.000 0.000 0.297 155 G HA3 0.538 4.498 3.960 0.000 0.000 0.297 155 G C -1.631 173.307 174.900 0.064 0.000 1.448 155 G CA -0.292 44.839 45.100 0.052 0.000 0.838 155 G HN 0.667 nan 8.290 nan 0.000 0.579 156 R N -1.922 118.611 120.500 0.055 0.000 1.403 156 R HA -0.172 4.168 4.340 0.000 0.000 0.455 156 R C -0.829 175.506 176.300 0.059 0.000 1.336 156 R CA 0.870 57.002 56.100 0.054 0.000 1.354 156 R CB -0.674 29.677 30.300 0.085 0.000 3.536 156 R HN 0.698 nan 8.270 nan 0.000 0.519 157 I N 1.618 122.207 120.570 0.033 0.000 2.782 157 I HA 0.269 4.439 4.170 0.000 0.000 0.279 157 I C 1.136 177.261 176.117 0.013 0.000 1.247 157 I CA 0.590 61.912 61.300 0.037 0.000 1.062 157 I CB 1.287 39.301 38.000 0.024 0.000 1.421 157 I HN 1.056 nan 8.210 nan 0.000 0.558 158 G N 3.212 112.043 108.800 0.052 0.000 2.234 158 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 158 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 158 G C 0.751 175.430 174.900 -0.368 0.000 0.987 158 G CA 0.108 45.209 45.100 0.002 0.000 0.625 158 G HN 1.292 nan 8.290 nan 0.000 0.532 159 G N -1.302 107.302 108.800 -0.328 0.000 2.519 159 G HA2 0.537 4.497 3.960 0.000 0.000 0.229 159 G HA3 0.537 4.497 3.960 0.000 0.000 0.229 159 G C 0.495 175.275 174.900 -0.200 0.000 1.333 159 G CA 1.039 45.861 45.100 -0.462 0.000 0.939 159 G HN 1.801 nan 8.290 nan 0.000 0.501 160 A N 0.204 122.962 122.820 -0.104 0.000 2.791 160 A HA 0.758 5.078 4.320 0.000 0.000 0.212 160 A C 1.285 178.845 177.584 -0.040 0.000 1.976 160 A CA 1.587 53.592 52.037 -0.053 0.000 0.920 160 A CB 0.294 19.282 19.000 -0.020 0.000 1.800 160 A HN 0.410 nan 8.150 nan 0.000 0.773 161 E N -2.832 117.359 120.200 -0.016 0.000 2.555 161 E HA 0.139 4.489 4.350 0.000 0.000 0.209 161 E C 1.151 177.755 176.600 0.006 0.000 0.847 161 E CA -0.082 56.314 56.400 -0.007 0.000 1.438 161 E CB 0.400 30.095 29.700 -0.008 0.000 1.420 161 E HN 0.461 nan 8.360 nan 0.000 0.755 162 Q N 0.102 119.908 119.800 0.010 0.000 3.079 162 Q HA 0.737 5.077 4.340 0.000 0.000 0.199 162 Q C -0.924 175.091 176.000 0.025 0.000 1.156 162 Q CA -0.359 55.454 55.803 0.017 0.000 0.442 162 Q CB 1.298 30.045 28.738 0.016 0.000 5.300 162 Q HN 0.040 nan 8.270 nan 0.000 0.308 163 A N 1.382 124.219 122.820 0.028 0.000 3.158 163 A HA 0.412 4.732 4.320 0.000 0.000 0.302 163 A C -0.599 177.006 177.584 0.035 0.000 1.162 163 A CA -0.456 51.602 52.037 0.035 0.000 0.824 163 A CB 0.425 19.447 19.000 0.036 0.000 1.322 163 A HN 0.433 nan 8.150 nan 0.000 0.510 164 R N 0.161 120.683 120.500 0.036 0.000 2.747 164 R HA 0.647 4.987 4.340 0.000 0.000 0.278 164 R C -0.280 176.049 176.300 0.048 0.000 1.153 164 R CA 0.120 56.244 56.100 0.041 0.000 1.206 164 R CB 0.514 30.837 30.300 0.039 0.000 1.161 164 R HN 0.521 nan 8.270 nan 0.000 0.589 165 T N 0.167 114.756 114.554 0.059 0.000 2.896 165 T HA 0.209 4.559 4.350 0.000 0.000 0.297 165 T C -1.041 173.713 174.700 0.090 0.000 1.108 165 T CA -0.772 61.365 62.100 0.063 0.000 1.004 165 T CB 2.186 71.085 68.868 0.053 0.000 1.159 165 T HN 0.345 nan 8.240 nan 0.000 0.499 166 E N 0.221 120.474 120.200 0.087 0.000 2.266 166 E HA 0.408 4.758 4.350 0.000 0.000 0.277 166 E C -0.577 176.123 176.600 0.167 0.000 1.018 166 E CA -0.591 55.883 56.400 0.124 0.000 0.840 166 E CB 0.728 30.484 29.700 0.093 0.000 1.082 166 E HN 0.551 nan 8.360 nan 0.000 0.395 167 W N 3.942 125.245 121.300 0.006 0.000 1.457 167 W HA 0.410 5.070 4.660 0.000 0.000 0.588 167 W C 0.074 176.595 176.519 0.004 0.000 1.238 167 W CA 1.487 58.834 57.345 0.003 0.000 1.241 167 W CB -0.471 28.991 29.460 0.003 0.000 2.901 167 W HN 0.718 nan 8.180 nan 0.000 0.749 168 A N -0.225 122.703 122.820 0.179 0.000 2.435 168 A HA 0.329 4.649 4.320 0.000 0.000 0.686 168 A C -0.531 176.817 177.584 -0.394 0.000 0.138 168 A CA 0.241 52.268 52.037 -0.016 0.000 0.025 168 A CB -1.846 17.187 19.000 0.055 0.000 3.974 168 A HN 2.013 nan 8.150 nan 0.000 0.548 169 A N 2.989 125.597 122.820 -0.354 0.000 2.664 169 A HA 0.619 4.939 4.320 0.000 0.000 0.300 169 A C -0.562 176.913 177.584 -0.182 0.000 1.210 169 A CA 0.531 52.363 52.037 -0.342 0.000 0.863 169 A CB 0.230 18.888 19.000 -0.570 0.000 1.464 169 A HN 1.520 nan 8.150 nan 0.000 0.438 170 Q N 0.163 119.899 119.800 -0.106 0.000 2.605 170 Q HA 0.817 5.157 4.340 0.000 0.000 0.296 170 Q C 0.271 176.226 176.000 -0.074 0.000 1.056 170 Q CA -0.534 55.229 55.803 -0.068 0.000 0.778 170 Q CB 1.779 30.499 28.738 -0.030 0.000 1.497 170 Q HN 2.213 nan 8.270 nan 0.000 0.443 171 G N 0.672 109.422 108.800 -0.082 0.000 2.797 171 G HA2 -0.274 3.686 3.960 0.000 0.000 0.686 171 G HA3 -0.274 3.686 3.960 0.000 0.000 0.686 171 G C -0.943 173.871 174.900 -0.144 0.000 1.452 171 G CA -0.646 44.378 45.100 -0.125 0.000 0.986 171 G HN 0.476 nan 8.290 nan 0.000 0.595 172 R N 0.426 120.800 120.500 -0.211 0.000 3.268 172 R HA 0.338 4.678 4.340 0.000 0.000 0.217 172 R C 0.311 176.508 176.300 -0.171 0.000 1.568 172 R CA -0.141 55.852 56.100 -0.179 0.000 1.322 172 R CB 0.201 30.392 30.300 -0.183 0.000 1.280 172 R HN 0.374 nan 8.270 nan 0.000 0.667 173 V N 4.104 123.984 119.914 -0.057 0.000 2.326 173 V HA 0.177 4.297 4.120 0.000 0.000 0.254 173 V C -1.416 174.704 176.094 0.042 0.000 1.022 173 V CA -1.390 60.959 62.300 0.082 0.000 1.074 173 V CB 0.220 32.117 31.823 0.123 0.000 1.305 173 V HN 0.558 nan 8.190 nan 0.000 0.506 174 P HA 0.244 nan 4.420 nan 0.000 0.275 174 P C 0.402 177.698 177.300 -0.006 0.000 1.270 174 P CA -0.131 62.972 63.100 0.005 0.000 0.791 174 P CB 2.310 34.015 31.700 0.009 0.000 1.089 175 L N -1.700 119.509 121.223 -0.023 0.000 2.815 175 L HA 0.168 4.508 4.340 0.000 0.000 0.241 175 L C 2.118 178.921 176.870 -0.111 0.000 1.047 175 L CA 0.183 54.975 54.840 -0.080 0.000 0.939 175 L CB -0.233 41.761 42.059 -0.109 0.000 1.490 175 L HN 0.280 nan 8.230 nan 0.000 0.510 176 H N -0.198 118.812 119.070 -0.099 0.000 2.568 176 H HA 0.056 4.612 4.556 0.000 0.000 0.275 176 H C -0.272 174.993 175.328 -0.105 0.000 1.028 176 H CA 1.148 57.132 56.048 -0.107 0.000 1.173 176 H CB 0.203 29.917 29.762 -0.080 0.000 1.335 176 H HN 0.104 nan 8.280 nan 0.000 0.614 177 T N -0.397 114.155 114.554 -0.003 0.000 2.923 177 T HA 0.172 4.522 4.350 0.000 0.000 0.311 177 T C -1.220 173.455 174.700 -0.043 0.000 1.183 177 T CA -0.955 61.135 62.100 -0.017 0.000 1.020 177 T CB 0.901 69.775 68.868 0.009 0.000 1.165 177 T HN 0.048 nan 8.240 nan 0.000 0.482 178 L N 4.686 125.882 121.223 -0.045 0.000 2.376 178 L HA 0.529 4.869 4.340 0.000 0.000 0.250 178 L C 0.374 177.242 176.870 -0.003 0.000 1.335 178 L CA 0.776 55.594 54.840 -0.038 0.000 1.214 178 L CB -1.255 40.783 42.059 -0.034 0.000 1.395 178 L HN 0.637 nan 8.230 nan 0.000 0.424 179 R N 2.160 122.670 120.500 0.016 0.000 2.499 179 R HA 0.417 4.757 4.340 0.000 0.000 0.252 179 R C 0.172 176.550 176.300 0.130 0.000 1.309 179 R CA 0.587 56.724 56.100 0.062 0.000 1.425 179 R CB 0.664 30.998 30.300 0.056 0.000 1.392 179 R HN 0.536 nan 8.270 nan 0.000 0.766 180 A N 0.644 123.515 122.820 0.086 0.000 1.876 180 A HA 0.254 4.574 4.320 0.000 0.000 0.193 180 A C 0.007 177.523 177.584 -0.112 0.000 1.883 180 A CA 0.475 52.585 52.037 0.122 0.000 1.052 180 A CB 0.149 19.197 19.000 0.079 0.000 1.049 180 A HN 0.379 nan 8.150 nan 0.000 0.615 181 N N -0.599 118.031 118.700 -0.117 0.000 2.568 181 N HA -0.129 4.611 4.740 0.000 0.000 0.285 181 N C -0.934 174.460 175.510 -0.195 0.000 1.602 181 N CA 0.990 53.932 53.050 -0.180 0.000 1.043 181 N CB -1.341 36.983 38.487 -0.270 0.000 0.920 181 N HN 0.535 nan 8.380 nan 0.000 0.467 182 I N 0.951 121.473 120.570 -0.079 0.000 2.894 182 I HA 0.459 4.629 4.170 0.000 0.000 0.302 182 I C -0.648 175.471 176.117 0.003 0.000 1.188 182 I CA -0.924 60.367 61.300 -0.016 0.000 1.014 182 I CB 2.185 40.247 38.000 0.102 0.000 1.242 182 I HN 0.459 nan 8.210 nan 0.000 0.430 183 D N 2.669 123.067 120.400 -0.004 0.000 2.738 183 D HA 0.546 5.186 4.640 0.000 0.000 0.237 183 D C -1.933 174.357 176.300 -0.016 0.000 1.123 183 D CA -0.143 53.849 54.000 -0.013 0.000 0.856 183 D CB 2.287 43.062 40.800 -0.043 0.000 1.552 183 D HN 0.366 nan 8.370 nan 0.000 0.480 184 Y N 1.181 121.353 120.300 -0.214 0.000 2.558 184 Y HA 0.596 5.146 4.550 0.000 0.000 0.333 184 Y C -1.150 174.644 175.900 -0.177 0.000 1.125 184 Y CA -0.726 57.180 58.100 -0.323 0.000 1.039 184 Y CB 1.908 39.872 38.460 -0.826 0.000 1.331 184 Y HN 0.430 nan 8.280 nan 0.000 0.456 185 G N 3.807 111.967 108.800 -1.067 0.000 2.495 185 G HA2 0.441 4.401 3.960 0.000 0.000 0.318 185 G HA3 0.441 4.401 3.960 0.000 0.000 0.318 185 G C -1.662 172.645 174.900 -0.989 0.000 1.257 185 G CA -0.839 43.802 45.100 -0.765 0.000 0.962 185 G HN 0.675 nan 8.290 nan 0.000 0.483 186 F N 1.774 121.381 119.950 -0.572 0.000 2.646 186 F HA 0.319 4.846 4.527 -0.000 0.000 0.363 186 F C 0.538 176.264 175.800 -0.125 0.000 1.143 186 F CA 0.445 58.274 58.000 -0.285 0.000 1.356 186 F CB 0.829 39.757 39.000 -0.121 0.000 1.055 186 F HN 0.636 nan 8.300 nan 0.000 0.606 187 A N 7.880 130.105 122.820 -0.992 0.000 2.969 187 A HA 0.352 4.672 4.320 0.000 0.000 0.303 187 A C -1.138 175.939 177.584 -0.845 0.000 1.198 187 A CA -0.705 50.946 52.037 -0.642 0.000 0.819 187 A CB -0.040 18.848 19.000 -0.186 0.000 1.385 187 A HN 0.733 nan 8.150 nan 0.000 0.479 188 L N 1.940 122.454 121.223 -1.182 0.000 2.514 188 L HA 0.361 4.701 4.340 0.000 0.000 0.280 188 L C 0.619 177.320 176.870 -0.282 0.000 1.223 188 L CA 0.941 55.433 54.840 -0.581 0.000 0.864 188 L CB 1.049 42.964 42.059 -0.240 0.000 1.118 188 L HN 0.809 nan 8.230 nan 0.000 0.494 189 A N 6.944 129.672 122.820 -0.154 0.000 2.969 189 A HA 0.322 4.642 4.320 0.000 0.000 0.328 189 A C 0.293 177.822 177.584 -0.091 0.000 1.355 189 A CA -0.667 51.306 52.037 -0.108 0.000 1.018 189 A CB -0.172 18.786 19.000 -0.070 0.000 1.159 189 A HN 0.698 nan 8.150 nan 0.000 0.505 190 R N 1.657 122.097 120.500 -0.100 0.000 2.457 190 R HA 0.133 4.473 4.340 0.000 0.000 0.335 190 R C -0.524 175.704 176.300 -0.119 0.000 1.003 190 R CA 0.610 56.656 56.100 -0.089 0.000 1.003 190 R CB -0.127 30.125 30.300 -0.081 0.000 0.950 190 R HN 0.592 nan 8.270 nan 0.000 0.428 191 T N 1.644 116.113 114.554 -0.141 0.000 2.855 191 T HA 0.151 4.501 4.350 0.000 0.000 0.281 191 T C 1.382 175.924 174.700 -0.263 0.000 1.007 191 T CA -0.612 61.331 62.100 -0.263 0.000 1.009 191 T CB 1.889 70.572 68.868 -0.308 0.000 0.983 191 T HN 0.385 nan 8.240 nan 0.000 0.455 192 T N 1.343 115.679 114.554 -0.362 0.000 2.833 192 T HA -0.100 4.250 4.350 0.000 0.000 0.269 192 T C 1.291 175.930 174.700 -0.102 0.000 1.054 192 T CA 1.527 63.508 62.100 -0.198 0.000 1.135 192 T CB -0.334 68.454 68.868 -0.134 0.000 0.869 192 T HN 0.844 nan 8.240 nan 0.000 0.466 193 Y N -0.283 120.028 120.300 0.019 0.000 2.445 193 Y HA 0.643 5.193 4.550 0.000 0.000 0.247 193 Y C 0.746 176.656 175.900 0.016 0.000 1.129 193 Y CA -1.065 57.045 58.100 0.017 0.000 1.251 193 Y CB 0.253 38.724 38.460 0.019 0.000 1.176 193 Y HN 0.091 nan 8.280 nan 0.000 0.522 194 G N 0.732 109.567 108.800 0.060 0.000 1.853 194 G HA2 0.290 4.250 3.960 0.000 0.000 0.225 194 G HA3 0.290 4.250 3.960 0.000 0.000 0.225 194 G C -1.199 173.718 174.900 0.027 0.000 1.960 194 G CA -0.781 44.373 45.100 0.090 0.000 0.909 194 G HN 0.141 nan 8.290 nan 0.000 0.599 195 V N 2.579 122.493 119.914 -0.002 0.000 2.953 195 V HA 0.257 4.377 4.120 0.000 0.000 0.304 195 V C 1.049 177.155 176.094 0.020 0.000 1.138 195 V CA 0.614 62.909 62.300 -0.009 0.000 1.266 195 V CB 0.672 32.496 31.823 0.003 0.000 0.923 195 V HN 0.662 nan 8.190 nan 0.000 0.505 196 L N 2.057 123.287 121.223 0.012 0.000 2.205 196 L HA 0.904 5.244 4.340 0.000 0.000 0.242 196 L C 0.282 177.169 176.870 0.029 0.000 1.115 196 L CA -0.642 54.217 54.840 0.031 0.000 0.987 196 L CB 2.107 44.188 42.059 0.037 0.000 1.568 196 L HN 0.745 nan 8.230 nan 0.000 0.450 197 G N -0.380 108.445 108.800 0.042 0.000 2.563 197 G HA2 0.635 4.595 3.960 0.000 0.000 0.302 197 G HA3 0.635 4.595 3.960 0.000 0.000 0.302 197 G C -1.524 173.408 174.900 0.052 0.000 1.301 197 G CA -0.383 44.752 45.100 0.058 0.000 0.965 197 G HN 0.186 nan 8.290 nan 0.000 0.480 198 V N 1.366 121.326 119.914 0.076 0.000 2.630 198 V HA 0.617 4.737 4.120 0.000 0.000 0.305 198 V C -0.125 175.991 176.094 0.036 0.000 1.046 198 V CA -0.788 61.563 62.300 0.084 0.000 0.934 198 V CB 1.947 33.856 31.823 0.145 0.000 1.003 198 V HN 0.653 nan 8.190 nan 0.000 0.451 199 K N 2.256 122.585 120.400 -0.119 0.000 3.394 199 K HA 0.375 4.695 4.320 0.000 0.000 0.175 199 K C -0.320 176.167 176.600 -0.188 0.000 1.047 199 K CA -0.160 56.000 56.287 -0.211 0.000 0.814 199 K CB 1.567 34.062 32.500 -0.010 0.000 0.803 199 K HN 0.758 nan 8.250 nan 0.000 0.522 200 A N 1.359 123.846 122.820 -0.555 0.000 2.457 200 A HA 0.403 4.723 4.320 0.000 0.000 0.298 200 A C -0.977 176.425 177.584 -0.303 0.000 1.288 200 A CA 0.319 52.233 52.037 -0.205 0.000 0.956 200 A CB -0.423 18.591 19.000 0.024 0.000 1.135 200 A HN 0.300 nan 8.150 nan 0.000 0.535 201 Y N 2.148 122.370 120.300 -0.130 0.000 2.327 201 Y HA 0.604 5.154 4.550 0.000 0.000 0.325 201 Y C -0.098 175.799 175.900 -0.004 0.000 0.999 201 Y CA -0.650 57.424 58.100 -0.044 0.000 1.195 201 Y CB 1.465 39.884 38.460 -0.069 0.000 1.132 201 Y HN 0.545 nan 8.280 nan 0.000 0.455 202 I N 2.160 122.815 120.570 0.143 0.000 2.969 202 I HA 0.316 4.486 4.170 0.000 0.000 0.307 202 I C -0.526 175.683 176.117 0.153 0.000 1.149 202 I CA -1.328 60.053 61.300 0.136 0.000 1.008 202 I CB 2.124 40.186 38.000 0.103 0.000 1.232 202 I HN 0.344 nan 8.210 nan 0.000 0.435 203 F N 2.609 122.572 119.950 0.021 0.000 2.650 203 F HA 0.001 4.528 4.527 0.000 0.000 0.355 203 F C 0.636 176.442 175.800 0.010 0.000 1.163 203 F CA 0.978 58.986 58.000 0.012 0.000 1.374 203 F CB 0.495 39.496 39.000 0.002 0.000 1.065 203 F HN 0.346 nan 8.300 nan 0.000 0.616 204 L N 1.507 122.293 121.223 -0.728 0.000 2.860 204 L HA 0.490 4.830 4.340 0.000 0.000 0.251 204 L C 0.397 176.887 176.870 -0.633 0.000 1.041 204 L CA 0.713 55.277 54.840 -0.460 0.000 0.985 204 L CB 0.595 42.478 42.059 -0.293 0.000 1.656 204 L HN 0.818 nan 8.230 nan 0.000 0.526 205 G N -0.903 107.205 108.800 -1.155 0.000 2.441 205 G HA2 0.181 4.141 3.960 0.000 0.000 0.294 205 G HA3 0.181 4.141 3.960 0.000 0.000 0.294 205 G C -0.964 173.650 174.900 -0.477 0.000 1.393 205 G CA -0.015 44.698 45.100 -0.645 0.000 0.796 205 G HN -0.025 nan 8.290 nan 0.000 0.494 206 E N -1.412 118.769 120.200 -0.032 0.000 2.799 206 E HA 0.516 4.866 4.350 0.000 0.000 0.298 206 E C 0.593 177.203 176.600 0.017 0.000 0.805 206 E CA 0.038 56.491 56.400 0.088 0.000 1.265 206 E CB 0.581 30.388 29.700 0.179 0.000 2.052 206 E HN 0.313 nan 8.360 nan 0.000 0.541 207 V N 0.000 119.931 119.914 0.029 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.308 62.300 0.013 0.000 1.235 207 V CB 0.000 31.835 31.823 0.021 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556