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 2wrn_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 0.000 174.869 174.900 -0.052 0.000 0.946 2 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 3 N N 0.037 118.703 118.700 -0.057 0.000 3.601 3 N HA 0.233 4.973 4.740 -0.000 0.000 0.294 3 N C -0.908 174.557 175.510 -0.075 0.000 1.248 3 N CA -0.345 52.666 53.050 -0.065 0.000 0.724 3 N CB 0.029 38.478 38.487 -0.063 0.000 3.635 3 N HN 0.127 nan 8.380 nan 0.000 0.438 4 K N 1.258 121.601 120.400 -0.094 0.000 6.004 4 K HA -0.080 4.240 4.320 -0.000 0.000 0.832 4 K C 0.170 176.682 176.600 -0.147 0.000 1.898 4 K CA 0.288 56.499 56.287 -0.125 0.000 1.619 4 K CB -1.313 31.130 32.500 -0.095 0.000 2.304 4 K HN 0.567 nan 8.250 nan 0.000 0.279 5 I N 0.592 121.027 120.570 -0.226 0.000 2.993 5 I HA -0.071 4.098 4.170 -0.000 0.000 0.301 5 I C 0.935 176.975 176.117 -0.129 0.000 1.229 5 I CA 0.512 61.679 61.300 -0.223 0.000 1.435 5 I CB -0.029 37.708 38.000 -0.438 0.000 1.328 5 I HN 0.639 nan 8.210 nan 0.000 0.584 6 H N 7.565 126.515 119.070 -0.200 0.000 3.070 6 H HA 0.066 4.622 4.556 -0.000 0.000 0.313 6 H C -1.553 173.627 175.328 -0.246 0.000 0.997 6 H CA -0.973 54.922 56.048 -0.254 0.000 1.438 6 H CB 0.913 30.575 29.762 -0.167 0.000 1.455 6 H HN 0.509 nan 8.280 nan 0.000 0.575 7 P HA -0.255 nan 4.420 nan 0.000 0.208 7 P C 1.715 178.898 177.300 -0.195 0.000 1.189 7 P CA 1.217 64.207 63.100 -0.184 0.000 0.931 7 P CB 0.358 31.815 31.700 -0.405 0.000 0.783 8 I N 0.047 120.438 120.570 -0.299 0.000 2.074 8 I HA -0.291 3.879 4.170 -0.000 0.000 0.238 8 I C 2.794 178.667 176.117 -0.408 0.000 1.037 8 I CA 2.296 63.426 61.300 -0.283 0.000 1.301 8 I CB -1.523 36.360 38.000 -0.195 0.000 1.016 8 I HN 0.076 nan 8.210 nan 0.000 0.400 9 G N 0.350 108.698 108.800 -0.753 0.000 2.513 9 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.219 9 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.219 9 G C 1.561 176.364 174.900 -0.162 0.000 1.160 9 G CA 0.772 45.595 45.100 -0.461 0.000 0.767 9 G HN 0.335 nan 8.290 nan 0.000 0.571 10 F N 2.060 121.852 119.950 -0.264 0.000 2.287 10 F HA -0.035 4.492 4.527 -0.000 0.000 0.301 10 F C 2.451 178.179 175.800 -0.120 0.000 1.069 10 F CA 0.764 58.672 58.000 -0.155 0.000 1.372 10 F CB -0.053 38.873 39.000 -0.124 0.000 1.056 10 F HN 0.027 nan 8.300 nan 0.000 0.523 11 R N -0.323 120.062 120.500 -0.193 0.000 1.991 11 R HA 0.140 4.480 4.340 -0.000 0.000 0.205 11 R C 1.829 178.030 176.300 -0.164 0.000 1.356 11 R CA 0.762 56.712 56.100 -0.251 0.000 1.066 11 R CB -1.049 29.157 30.300 -0.156 0.000 0.854 11 R HN 0.284 nan 8.270 nan 0.000 0.487 12 L N -1.524 119.618 121.223 -0.135 0.000 4.352 12 L HA -0.280 4.060 4.340 -0.000 0.000 0.053 12 L C 1.222 178.194 176.870 0.170 0.000 3.852 12 L CA 1.619 56.403 54.840 -0.093 0.000 1.088 12 L CB -1.781 40.123 42.059 -0.260 0.000 3.278 12 L HN 0.665 nan 8.230 nan 0.000 0.920 13 G N 1.515 110.410 108.800 0.158 0.000 2.894 13 G HA2 0.337 4.297 3.960 -0.000 0.000 0.265 13 G HA3 0.337 4.297 3.960 -0.000 0.000 0.265 13 G C -0.158 174.775 174.900 0.055 0.000 0.735 13 G CA 1.011 46.198 45.100 0.146 0.000 2.064 13 G HN 0.565 nan 8.290 nan 0.000 0.590 14 I N -1.927 118.683 120.570 0.067 0.000 1.608 14 I HA -0.044 4.125 4.170 -0.000 0.000 0.314 14 I C 0.630 176.759 176.117 0.020 0.000 3.122 14 I CA 0.274 61.587 61.300 0.022 0.000 1.033 14 I CB -0.252 37.732 38.000 -0.027 0.000 2.491 14 I HN 0.492 nan 8.210 nan 0.000 0.690 15 T N 2.225 116.793 114.554 0.024 0.000 13.950 15 T HA -0.328 4.022 4.350 -0.000 0.000 0.419 15 T C 0.151 174.883 174.700 0.054 0.000 1.441 15 T CA 1.509 63.627 62.100 0.031 0.000 2.339 15 T CB -0.790 68.082 68.868 0.006 0.000 2.770 15 T HN 1.004 nan 8.240 nan 0.000 0.374 16 R N 3.928 124.455 120.500 0.044 0.000 2.389 16 R HA 0.452 4.792 4.340 -0.000 0.000 0.295 16 R C -0.696 175.675 176.300 0.117 0.000 1.075 16 R CA -0.019 56.119 56.100 0.063 0.000 1.005 16 R CB 0.357 30.674 30.300 0.029 0.000 0.987 16 R HN 0.458 nan 8.270 nan 0.000 0.452 17 D N 2.326 122.835 120.400 0.183 0.000 2.478 17 D HA 0.240 4.880 4.640 -0.000 0.000 0.263 17 D C 0.090 176.640 176.300 0.416 0.000 1.153 17 D CA -0.298 53.926 54.000 0.373 0.000 1.038 17 D CB 0.278 41.242 40.800 0.274 0.000 1.120 17 D HN 0.420 nan 8.370 nan 0.000 0.564 18 W N 0.090 121.397 121.300 0.011 0.000 2.042 18 W HA 0.012 4.672 4.660 -0.000 0.000 0.358 18 W C 1.351 177.896 176.519 0.043 0.000 1.325 18 W CA 0.009 57.359 57.345 0.010 0.000 1.311 18 W CB 0.512 29.959 29.460 -0.021 0.000 1.210 18 W HN 0.458 nan 8.180 nan 0.000 0.620 19 E N -0.182 120.172 120.200 0.257 0.000 2.562 19 E HA 0.007 4.357 4.350 -0.000 0.000 0.214 19 E C -0.034 176.699 176.600 0.221 0.000 0.979 19 E CA 0.124 56.638 56.400 0.190 0.000 1.002 19 E CB 0.502 30.271 29.700 0.115 0.000 1.048 19 E HN 0.202 nan 8.360 nan 0.000 0.488 20 S N 0.954 116.827 115.700 0.288 0.000 2.787 20 S HA 0.145 4.615 4.470 -0.000 0.000 0.140 20 S C -1.104 173.569 174.600 0.122 0.000 1.240 20 S CA -0.824 57.544 58.200 0.279 0.000 1.163 20 S CB -0.037 63.308 63.200 0.241 0.000 1.652 20 S HN 0.260 nan 8.310 nan 0.000 0.443 21 R N 2.836 123.427 120.500 0.151 0.000 2.312 21 R HA 0.740 5.080 4.340 -0.000 0.000 0.311 21 R C -0.433 175.892 176.300 0.042 0.000 1.004 21 R CA -0.437 55.586 56.100 -0.129 0.000 0.902 21 R CB 0.515 30.707 30.300 -0.181 0.000 1.073 21 R HN 0.588 nan 8.270 nan 0.000 0.457 22 W N 1.461 122.719 121.300 -0.070 0.000 3.131 22 W HA 0.174 4.834 4.660 -0.000 0.000 0.346 22 W C -2.410 174.094 176.519 -0.025 0.000 0.986 22 W CA -1.318 56.002 57.345 -0.040 0.000 1.016 22 W CB -0.170 29.270 29.460 -0.034 0.000 1.466 22 W HN 0.529 nan 8.180 nan 0.000 0.546 23 Y N 2.286 122.762 120.300 0.294 0.000 2.387 23 Y HA 0.727 5.277 4.550 -0.000 0.000 0.330 23 Y C -0.307 175.778 175.900 0.308 0.000 1.133 23 Y CA 0.064 58.254 58.100 0.149 0.000 1.152 23 Y CB 1.364 39.866 38.460 0.071 0.000 1.215 23 Y HN 0.754 nan 8.280 nan 0.000 0.466 24 A N 2.595 124.902 122.820 -0.855 0.000 2.552 24 A HA 0.938 5.258 4.320 -0.000 0.000 0.288 24 A C -0.884 176.091 177.584 -1.015 0.000 1.193 24 A CA -0.389 51.245 52.037 -0.673 0.000 0.713 24 A CB 1.170 19.914 19.000 -0.427 0.000 1.305 24 A HN 1.235 nan 8.150 nan 0.000 0.424 25 G N -1.152 107.415 108.800 -0.388 0.000 2.672 25 G HA2 0.503 4.463 3.960 -0.000 0.000 0.292 25 G HA3 0.503 4.463 3.960 -0.000 0.000 0.292 25 G C 0.352 175.296 174.900 0.072 0.000 1.375 25 G CA 0.016 45.033 45.100 -0.137 0.000 0.890 25 G HN 0.992 nan 8.290 nan 0.000 0.476 26 K N 0.377 120.842 120.400 0.109 0.000 1.987 26 K HA -0.306 4.014 4.320 -0.000 0.000 0.232 26 K C 1.619 178.289 176.600 0.117 0.000 1.034 26 K CA 1.906 58.260 56.287 0.112 0.000 1.013 26 K CB -0.560 31.991 32.500 0.086 0.000 0.736 26 K HN 0.442 nan 8.250 nan 0.000 0.446 27 K N 0.748 121.212 120.400 0.106 0.000 2.589 27 K HA -0.112 4.208 4.320 -0.000 0.000 0.195 27 K C 1.641 178.356 176.600 0.191 0.000 1.042 27 K CA 1.123 57.486 56.287 0.128 0.000 0.940 27 K CB -0.010 32.546 32.500 0.093 0.000 0.776 27 K HN 0.369 nan 8.250 nan 0.000 0.487 28 Q N -1.864 118.040 119.800 0.174 0.000 2.181 28 Q HA 0.076 4.416 4.340 -0.000 0.000 0.244 28 Q C 1.276 177.390 176.000 0.190 0.000 0.745 28 Q CA -0.026 55.899 55.803 0.202 0.000 0.934 28 Q CB -0.211 28.579 28.738 0.087 0.000 1.220 28 Q HN 0.316 nan 8.270 nan 0.000 0.478 29 Y N 2.662 122.994 120.300 0.053 0.000 2.029 29 Y HA -0.375 4.175 4.550 -0.000 0.000 0.269 29 Y C 2.669 178.601 175.900 0.054 0.000 1.201 29 Y CA 2.478 60.620 58.100 0.069 0.000 1.115 29 Y CB 0.137 38.599 38.460 0.004 0.000 0.945 29 Y HN 0.058 nan 8.280 nan 0.000 0.497 30 R N -0.857 119.758 120.500 0.192 0.000 2.120 30 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 30 R C 2.010 178.274 176.300 -0.061 0.000 1.123 30 R CA 1.678 57.780 56.100 0.004 0.000 0.975 30 R CB -0.376 29.799 30.300 -0.208 0.000 0.866 30 R HN 0.525 nan 8.270 nan 0.000 0.446 31 H N 0.374 119.521 119.070 0.129 0.000 2.326 31 H HA -0.102 4.454 4.556 -0.000 0.000 0.301 31 H C 2.205 177.565 175.328 0.054 0.000 1.081 31 H CA 1.334 57.426 56.048 0.072 0.000 1.334 31 H CB -0.225 29.560 29.762 0.039 0.000 1.385 31 H HN 0.222 nan 8.280 nan 0.000 0.504 32 L N 0.170 121.482 121.223 0.147 0.000 2.017 32 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 32 L C 2.591 179.527 176.870 0.110 0.000 1.073 32 L CA 0.569 55.409 54.840 -0.001 0.000 0.745 32 L CB -0.323 41.586 42.059 -0.250 0.000 0.894 32 L HN 0.132 nan 8.230 nan 0.000 0.432 33 L N 0.017 121.420 121.223 0.300 0.000 2.030 33 L HA -0.332 4.008 4.340 -0.000 0.000 0.222 33 L C 2.362 179.354 176.870 0.204 0.000 1.082 33 L CA 1.903 56.953 54.840 0.350 0.000 0.785 33 L CB -0.732 41.534 42.059 0.344 0.000 0.895 33 L HN 0.187 nan 8.230 nan 0.000 0.439 34 L N -0.845 120.464 121.223 0.142 0.000 1.997 34 L HA -0.346 3.994 4.340 -0.000 0.000 0.216 34 L C 2.511 179.431 176.870 0.084 0.000 1.074 34 L CA 2.072 56.972 54.840 0.100 0.000 0.763 34 L CB -0.349 41.764 42.059 0.091 0.000 0.890 34 L HN 0.466 nan 8.230 nan 0.000 0.434 35 E N -0.276 119.964 120.200 0.066 0.000 2.019 35 E HA -0.312 4.038 4.350 -0.000 0.000 0.208 35 E C 1.777 178.412 176.600 0.058 0.000 1.030 35 E CA 1.804 58.226 56.400 0.036 0.000 0.856 35 E CB -0.353 29.340 29.700 -0.010 0.000 0.781 35 E HN 0.498 nan 8.360 nan 0.000 0.471 36 D N 0.015 120.467 120.400 0.086 0.000 2.263 36 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 36 D C 1.938 178.312 176.300 0.122 0.000 1.013 36 D CA 1.445 55.530 54.000 0.142 0.000 0.892 36 D CB -0.211 40.764 40.800 0.292 0.000 0.909 36 D HN 0.072 nan 8.370 nan 0.000 0.449 37 Q N 0.030 119.898 119.800 0.113 0.000 1.896 37 Q HA -0.014 4.326 4.340 -0.000 0.000 0.205 37 Q C 2.027 178.064 176.000 0.062 0.000 0.978 37 Q CA 1.586 57.442 55.803 0.087 0.000 0.850 37 Q CB -0.264 28.523 28.738 0.082 0.000 0.908 37 Q HN 0.423 nan 8.270 nan 0.000 0.431 38 R N -0.050 120.481 120.500 0.051 0.000 2.303 38 R HA -0.077 4.263 4.340 -0.000 0.000 0.225 38 R C 1.954 178.273 176.300 0.031 0.000 1.114 38 R CA 1.153 57.274 56.100 0.036 0.000 1.007 38 R CB -0.665 29.654 30.300 0.031 0.000 0.861 38 R HN 0.275 nan 8.270 nan 0.000 0.471 39 I N 1.397 121.989 120.570 0.036 0.000 2.133 39 I HA -0.223 3.947 4.170 -0.000 0.000 0.238 39 I C 2.492 178.627 176.117 0.030 0.000 1.074 39 I CA 1.341 62.658 61.300 0.028 0.000 1.342 39 I CB -0.184 37.834 38.000 0.031 0.000 1.053 39 I HN 0.168 nan 8.210 nan 0.000 0.404 40 R N 0.700 121.225 120.500 0.042 0.000 2.139 40 R HA -0.167 4.173 4.340 -0.000 0.000 0.243 40 R C 2.134 178.451 176.300 0.028 0.000 1.145 40 R CA 1.248 57.372 56.100 0.040 0.000 0.976 40 R CB -0.918 29.414 30.300 0.053 0.000 0.866 40 R HN 0.519 nan 8.270 nan 0.000 0.449 41 G N 2.069 110.884 108.800 0.025 0.000 2.771 41 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.214 41 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.214 41 G C 1.277 176.184 174.900 0.011 0.000 1.331 41 G CA 0.692 45.801 45.100 0.015 0.000 0.812 41 G HN 0.222 nan 8.290 nan 0.000 0.628 42 L N 0.841 122.070 121.223 0.012 0.000 2.010 42 L HA -0.156 4.184 4.340 -0.000 0.000 0.219 42 L C 2.850 179.728 176.870 0.014 0.000 1.077 42 L CA 1.730 56.576 54.840 0.010 0.000 0.773 42 L CB -0.783 41.282 42.059 0.010 0.000 0.892 42 L HN 0.325 nan 8.230 nan 0.000 0.436 43 L N -0.969 120.264 121.223 0.016 0.000 2.043 43 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 43 L C 2.528 179.413 176.870 0.025 0.000 1.075 43 L CA 1.921 56.773 54.840 0.020 0.000 0.752 43 L CB -0.627 41.444 42.059 0.020 0.000 0.891 43 L HN 0.446 nan 8.230 nan 0.000 0.432 44 E N 0.074 120.287 120.200 0.021 0.000 2.001 44 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 44 E C 2.110 178.720 176.600 0.016 0.000 0.994 44 E CA 1.179 57.590 56.400 0.017 0.000 0.815 44 E CB -0.133 29.567 29.700 -0.000 0.000 0.770 44 E HN 0.243 nan 8.360 nan 0.000 0.453 45 K N 0.860 121.260 120.400 0.001 0.000 2.148 45 K HA -0.243 4.077 4.320 -0.000 0.000 0.213 45 K C 0.307 176.922 176.600 0.024 0.000 1.050 45 K CA 1.584 57.871 56.287 0.000 0.000 0.932 45 K CB -0.021 32.478 32.500 -0.002 0.000 0.717 45 K HN 0.077 nan 8.250 nan 0.000 0.462 46 E N 0.008 120.225 120.200 0.029 0.000 2.731 46 E HA 0.137 4.487 4.350 -0.000 0.000 0.220 46 E C -0.648 175.980 176.600 0.047 0.000 1.087 46 E CA -0.105 56.317 56.400 0.037 0.000 1.020 46 E CB 0.700 30.414 29.700 0.023 0.000 1.339 46 E HN 0.158 nan 8.360 nan 0.000 0.444 47 L N 1.066 122.335 121.223 0.076 0.000 5.178 47 L HA -0.017 4.323 4.340 -0.000 0.000 0.522 47 L C 0.537 177.489 176.870 0.136 0.000 0.836 47 L CA 0.066 54.954 54.840 0.079 0.000 2.082 47 L CB -0.236 41.861 42.059 0.064 0.000 1.748 47 L HN 0.331 nan 8.230 nan 0.000 0.590 48 Y N 1.294 121.589 120.300 -0.008 0.000 2.224 48 Y HA -0.170 4.380 4.550 -0.000 0.000 0.289 48 Y C 2.412 178.307 175.900 -0.008 0.000 1.146 48 Y CA 1.607 59.700 58.100 -0.012 0.000 1.182 48 Y CB -0.340 38.108 38.460 -0.020 0.000 0.983 48 Y HN 0.367 nan 8.280 nan 0.000 0.524 49 S N -0.620 115.074 115.700 -0.010 0.000 2.512 49 S HA -0.123 4.347 4.470 -0.000 0.000 0.253 49 S C 1.584 176.122 174.600 -0.104 0.000 0.984 49 S CA 0.944 59.084 58.200 -0.101 0.000 0.962 49 S CB -0.670 62.511 63.200 -0.032 0.000 0.747 49 S HN 0.505 nan 8.310 nan 0.000 0.525 50 A N 0.115 122.898 122.820 -0.062 0.000 2.600 50 A HA 0.665 4.984 4.320 -0.000 0.000 0.252 50 A C 1.029 178.604 177.584 -0.015 0.000 1.200 50 A CA 0.106 52.122 52.037 -0.036 0.000 0.981 50 A CB -0.302 18.699 19.000 0.002 0.000 1.207 50 A HN 1.457 nan 8.150 nan 0.000 0.577 51 G N 1.286 110.085 108.800 -0.002 0.000 2.261 51 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.220 51 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.220 51 G C -0.025 174.931 174.900 0.093 0.000 0.572 51 G CA 0.607 45.762 45.100 0.092 0.000 1.011 51 G HN 1.629 nan 8.290 nan 0.000 0.328 52 L N 0.701 121.993 121.223 0.115 0.000 2.343 52 L HA 0.967 5.307 4.340 -0.000 0.000 0.275 52 L C 0.360 177.285 176.870 0.092 0.000 1.056 52 L CA -0.706 54.191 54.840 0.095 0.000 0.804 52 L CB 2.145 44.255 42.059 0.086 0.000 1.203 52 L HN 0.921 nan 8.230 nan 0.000 0.440 53 A N 2.566 125.447 122.820 0.101 0.000 2.355 53 A HA 0.815 5.134 4.320 -0.000 0.000 0.317 53 A C -0.142 177.524 177.584 0.136 0.000 1.094 53 A CA -0.721 51.373 52.037 0.095 0.000 0.764 53 A CB 1.068 20.113 19.000 0.075 0.000 1.230 53 A HN 0.948 nan 8.150 nan 0.000 0.448 54 R N -0.603 119.970 120.500 0.123 0.000 3.229 54 R HA -0.117 4.223 4.340 -0.000 0.000 0.558 54 R C -1.198 175.190 176.300 0.147 0.000 0.879 54 R CA 1.085 57.280 56.100 0.160 0.000 1.671 54 R CB -0.573 29.872 30.300 0.242 0.000 2.047 54 R HN 1.094 nan 8.270 nan 0.000 0.564 55 V N 3.018 123.005 119.914 0.123 0.000 2.850 55 V HA 0.136 4.256 4.120 -0.000 0.000 0.284 55 V C -0.741 175.392 176.094 0.065 0.000 0.940 55 V CA -0.566 61.773 62.300 0.064 0.000 1.131 55 V CB 1.015 32.876 31.823 0.063 0.000 1.024 55 V HN 0.728 nan 8.190 nan 0.000 0.513 56 D N 2.636 123.062 120.400 0.043 0.000 2.515 56 D HA 0.203 4.843 4.640 -0.000 0.000 0.232 56 D C 0.024 176.370 176.300 0.078 0.000 1.157 56 D CA 0.962 55.010 54.000 0.079 0.000 0.871 56 D CB 1.471 42.301 40.800 0.050 0.000 1.200 56 D HN 0.362 nan 8.370 nan 0.000 0.466 57 I N 1.681 122.343 120.570 0.154 0.000 2.642 57 I HA 0.052 4.222 4.170 -0.000 0.000 0.273 57 I C -0.115 176.167 176.117 0.275 0.000 1.208 57 I CA -0.357 61.046 61.300 0.172 0.000 1.037 57 I CB 1.045 39.169 38.000 0.206 0.000 1.253 57 I HN 0.108 nan 8.210 nan 0.000 0.504 58 E N 5.092 125.398 120.200 0.177 0.000 2.250 58 E HA 0.730 5.080 4.350 -0.000 0.000 0.265 58 E C -0.488 176.143 176.600 0.052 0.000 1.033 58 E CA -0.928 55.592 56.400 0.199 0.000 0.888 58 E CB 1.929 31.701 29.700 0.120 0.000 1.151 58 E HN 0.349 nan 8.360 nan 0.000 0.412 59 R N -0.212 120.308 120.500 0.033 0.000 2.634 59 R HA 0.512 4.852 4.340 -0.000 0.000 0.263 59 R C -1.006 175.272 176.300 -0.036 0.000 1.060 59 R CA -0.322 55.714 56.100 -0.107 0.000 0.898 59 R CB 1.804 31.867 30.300 -0.394 0.000 1.253 59 R HN 0.622 nan 8.270 nan 0.000 0.461 60 A N 1.224 124.013 122.820 -0.051 0.000 3.533 60 A HA 0.860 5.180 4.320 -0.000 0.000 0.189 60 A C -0.946 176.613 177.584 -0.042 0.000 1.339 60 A CA 0.103 52.130 52.037 -0.016 0.000 1.552 60 A CB 0.126 19.120 19.000 -0.009 0.000 1.591 60 A HN 0.596 nan 8.150 nan 0.000 0.603 61 A N -0.038 122.763 122.820 -0.032 0.000 2.256 61 A HA 0.569 4.889 4.320 -0.000 0.000 0.317 61 A C -0.878 176.676 177.584 -0.050 0.000 1.318 61 A CA -0.060 51.954 52.037 -0.038 0.000 0.894 61 A CB -0.643 18.347 19.000 -0.017 0.000 1.165 61 A HN 0.759 nan 8.150 nan 0.000 0.525 62 D N 1.317 121.675 120.400 -0.071 0.000 2.904 62 D HA -0.170 4.470 4.640 -0.000 0.000 0.231 62 D C 0.186 176.449 176.300 -0.061 0.000 1.185 62 D CA 1.924 55.883 54.000 -0.068 0.000 0.783 62 D CB -0.657 40.114 40.800 -0.050 0.000 0.961 62 D HN 0.885 nan 8.370 nan 0.000 0.409 63 N N -1.513 117.141 118.700 -0.077 0.000 3.204 63 N HA 0.736 5.476 4.740 -0.000 0.000 0.285 63 N C -1.468 173.991 175.510 -0.085 0.000 1.536 63 N CA -0.799 52.213 53.050 -0.063 0.000 0.832 63 N CB 1.394 39.850 38.487 -0.051 0.000 1.645 63 N HN -0.031 nan 8.380 nan 0.000 0.586 64 V N -0.481 119.392 119.914 -0.068 0.000 2.775 64 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 64 V C 0.758 176.825 176.094 -0.045 0.000 1.226 64 V CA -0.281 61.974 62.300 -0.074 0.000 0.934 64 V CB 0.839 32.625 31.823 -0.063 0.000 1.056 64 V HN 1.094 nan 8.190 nan 0.000 0.436 65 A N 3.795 126.594 122.820 -0.035 0.000 1.823 65 A HA 0.292 4.612 4.320 -0.000 0.000 0.214 65 A C 1.073 178.648 177.584 -0.014 0.000 1.225 65 A CA 1.241 53.273 52.037 -0.008 0.000 0.604 65 A CB -0.272 18.744 19.000 0.025 0.000 0.878 65 A HN 1.726 nan 8.150 nan 0.000 0.450 66 V N 1.093 121.003 119.914 -0.007 0.000 5.881 66 V HA -0.172 3.948 4.120 -0.000 0.000 0.227 66 V C -0.162 175.904 176.094 -0.047 0.000 0.683 66 V CA 1.073 63.363 62.300 -0.017 0.000 0.747 66 V CB -2.372 29.441 31.823 -0.017 0.000 0.784 66 V HN 0.608 nan 8.190 nan 0.000 0.430 67 T N 3.707 118.209 114.554 -0.086 0.000 3.029 67 T HA 0.433 4.783 4.350 -0.000 0.000 0.346 67 T C 0.135 174.648 174.700 -0.312 0.000 1.211 67 T CA -0.408 61.584 62.100 -0.180 0.000 1.009 67 T CB 1.174 69.923 68.868 -0.198 0.000 1.084 67 T HN 0.354 nan 8.240 nan 0.000 0.536 68 V N 5.650 125.456 119.914 -0.180 0.000 2.439 68 V HA 0.106 4.226 4.120 -0.000 0.000 0.271 68 V C 0.379 176.410 176.094 -0.106 0.000 1.040 68 V CA -0.423 61.804 62.300 -0.122 0.000 1.002 68 V CB -0.334 31.469 31.823 -0.032 0.000 1.000 68 V HN 0.741 nan 8.190 nan 0.000 0.477 69 H N 4.083 123.178 119.070 0.042 0.000 2.552 69 H HA 0.604 5.160 4.556 -0.000 0.000 0.311 69 H C -0.205 175.145 175.328 0.036 0.000 1.071 69 H CA -0.205 55.866 56.048 0.038 0.000 1.307 69 H CB 1.649 31.436 29.762 0.043 0.000 1.416 69 H HN 0.429 nan 8.280 nan 0.000 0.464 70 V N 1.212 121.213 119.914 0.145 0.000 3.141 70 V HA 0.444 4.563 4.120 -0.000 0.000 0.312 70 V C 1.046 177.178 176.094 0.063 0.000 1.157 70 V CA -0.463 61.890 62.300 0.089 0.000 1.041 70 V CB 1.769 33.629 31.823 0.061 0.000 1.071 70 V HN 0.804 nan 8.190 nan 0.000 0.441 71 A N 0.824 123.670 122.820 0.044 0.000 1.850 71 A HA 0.135 4.455 4.320 -0.000 0.000 0.212 71 A C 1.101 178.694 177.584 0.014 0.000 1.208 71 A CA 0.871 52.923 52.037 0.025 0.000 0.609 71 A CB -0.112 18.896 19.000 0.014 0.000 0.860 71 A HN 0.738 nan 8.150 nan 0.000 0.448 72 K N 0.793 121.196 120.400 0.006 0.000 2.655 72 K HA 0.216 4.535 4.320 -0.000 0.000 0.213 72 K C -2.226 174.378 176.600 0.007 0.000 1.126 72 K CA -1.648 54.639 56.287 -0.000 0.000 1.076 72 K CB 0.885 33.375 32.500 -0.015 0.000 1.644 72 K HN 0.290 nan 8.250 nan 0.000 0.523 73 P HA -0.227 nan 4.420 nan 0.000 0.228 73 P C 0.883 178.190 177.300 0.012 0.000 1.143 73 P CA 1.202 64.314 63.100 0.019 0.000 0.771 73 P CB 0.213 31.928 31.700 0.025 0.000 0.764 74 G N -0.614 108.190 108.800 0.006 0.000 2.744 74 G HA2 0.020 3.980 3.960 -0.000 0.000 0.211 74 G HA3 0.020 3.980 3.960 -0.000 0.000 0.211 74 G C 1.413 176.313 174.900 0.001 0.000 1.146 74 G CA 0.069 45.170 45.100 0.003 0.000 0.787 74 G HN 0.240 nan 8.290 nan 0.000 0.534 75 V N 1.242 121.156 119.914 -0.000 0.000 3.052 75 V HA -0.049 4.071 4.120 -0.000 0.000 0.254 75 V C 2.732 178.829 176.094 0.004 0.000 1.100 75 V CA 1.232 63.531 62.300 -0.002 0.000 1.112 75 V CB 0.387 32.204 31.823 -0.010 0.000 0.738 75 V HN 0.316 nan 8.190 nan 0.000 0.469 76 V N -2.669 117.250 119.914 0.008 0.000 3.461 76 V HA 0.194 4.314 4.120 -0.000 0.000 0.267 76 V C 1.583 177.682 176.094 0.008 0.000 1.186 76 V CA 1.360 63.667 62.300 0.011 0.000 1.154 76 V CB -0.494 31.339 31.823 0.016 0.000 0.802 76 V HN 0.475 nan 8.190 nan 0.000 0.474 77 I N 0.123 120.697 120.570 0.006 0.000 4.471 77 I HA 0.590 4.760 4.170 -0.000 0.000 0.326 77 I C 1.355 177.474 176.117 0.003 0.000 1.300 77 I CA 0.564 61.867 61.300 0.005 0.000 1.237 77 I CB 0.521 38.525 38.000 0.006 0.000 1.195 77 I HN 0.509 nan 8.210 nan 0.000 0.427 78 G N 2.988 111.789 108.800 0.002 0.000 2.741 78 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.222 78 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.222 78 G C 0.100 175.000 174.900 0.000 0.000 1.364 78 G CA -0.237 44.864 45.100 0.001 0.000 0.866 78 G HN 0.531 nan 8.290 nan 0.000 0.555 79 R N 0.482 120.981 120.500 -0.000 0.000 4.496 79 R HA 0.558 4.898 4.340 -0.000 0.000 0.211 79 R C 0.826 177.126 176.300 -0.000 0.000 1.738 79 R CA 0.444 56.544 56.100 -0.001 0.000 1.528 79 R CB -0.340 29.959 30.300 -0.001 0.000 1.414 79 R HN 2.406 nan 8.270 nan 0.000 0.812 80 G N -0.178 108.623 108.800 0.001 0.000 2.331 80 G HA2 0.025 3.985 3.960 -0.000 0.000 0.402 80 G HA3 0.025 3.985 3.960 -0.000 0.000 0.402 80 G C -0.665 174.235 174.900 0.001 0.000 1.275 80 G CA -0.693 44.407 45.100 0.001 0.000 1.003 80 G HN 0.399 nan 8.290 nan 0.000 0.500 81 G N -0.436 108.365 108.800 0.001 0.000 2.605 81 G HA2 0.513 4.473 3.960 -0.000 0.000 0.301 81 G HA3 0.513 4.473 3.960 -0.000 0.000 0.301 81 G C 0.291 175.191 174.900 0.001 0.000 0.881 81 G CA 0.937 46.037 45.100 0.001 0.000 1.553 81 G HN 0.682 nan 8.290 nan 0.000 0.483 82 E N 1.253 121.454 120.200 0.001 0.000 3.203 82 E HA 0.140 4.490 4.350 -0.000 0.000 0.200 82 E C 2.076 178.677 176.600 0.001 0.000 1.089 82 E CA -0.454 55.946 56.400 0.001 0.000 1.430 82 E CB 0.036 29.736 29.700 0.001 0.000 1.328 82 E HN 0.269 nan 8.360 nan 0.000 0.580 83 R N 1.653 122.155 120.500 0.002 0.000 2.151 83 R HA 0.046 4.386 4.340 -0.000 0.000 0.220 83 R C 2.142 178.444 176.300 0.003 0.000 1.120 83 R CA 1.689 57.791 56.100 0.003 0.000 0.882 83 R CB -0.991 29.311 30.300 0.005 0.000 0.806 83 R HN 0.264 nan 8.270 nan 0.000 0.440 84 I N 0.467 121.039 120.570 0.003 0.000 2.761 84 I HA -0.289 3.881 4.170 -0.000 0.000 0.266 84 I C 1.766 177.884 176.117 0.001 0.000 1.239 84 I CA 1.227 62.528 61.300 0.002 0.000 1.451 84 I CB -0.042 37.960 38.000 0.003 0.000 1.096 84 I HN 0.198 nan 8.210 nan 0.000 0.465 85 R N 0.261 120.762 120.500 0.001 0.000 2.066 85 R HA -0.068 4.272 4.340 -0.000 0.000 0.224 85 R C 2.150 178.450 176.300 -0.001 0.000 1.122 85 R CA 2.048 58.148 56.100 -0.000 0.000 0.974 85 R CB -0.359 29.941 30.300 -0.000 0.000 0.871 85 R HN 0.475 nan 8.270 nan 0.000 0.435 86 V N -1.839 118.075 119.914 -0.000 0.000 2.685 86 V HA 0.069 4.189 4.120 -0.000 0.000 0.244 86 V C 1.977 178.071 176.094 -0.000 0.000 1.054 86 V CA 0.832 63.132 62.300 -0.000 0.000 1.076 86 V CB -0.595 31.229 31.823 0.000 0.000 0.725 86 V HN 0.161 nan 8.190 nan 0.000 0.467 87 L N 0.075 121.298 121.223 0.001 0.000 1.990 87 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 87 L C 3.072 179.942 176.870 -0.001 0.000 1.072 87 L CA 2.489 57.330 54.840 0.002 0.000 0.755 87 L CB -0.849 41.212 42.059 0.003 0.000 0.889 87 L HN 0.238 nan 8.230 nan 0.000 0.432 88 R N -0.167 120.332 120.500 -0.002 0.000 2.178 88 R HA -0.289 4.051 4.340 -0.000 0.000 0.257 88 R C 2.173 178.469 176.300 -0.006 0.000 1.163 88 R CA 2.055 58.152 56.100 -0.005 0.000 0.981 88 R CB -0.335 29.962 30.300 -0.005 0.000 0.878 88 R HN 0.392 nan 8.270 nan 0.000 0.454 89 E N 1.010 121.208 120.200 -0.005 0.000 2.001 89 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 89 E C 1.584 178.181 176.600 -0.005 0.000 1.002 89 E CA 1.895 58.292 56.400 -0.005 0.000 0.819 89 E CB -0.084 29.614 29.700 -0.004 0.000 0.769 89 E HN 0.312 nan 8.360 nan 0.000 0.454 90 E N 0.537 120.735 120.200 -0.003 0.000 2.108 90 E HA -0.265 4.085 4.350 -0.000 0.000 0.203 90 E C 2.278 178.876 176.600 -0.004 0.000 1.022 90 E CA 1.560 57.959 56.400 -0.002 0.000 0.823 90 E CB -0.419 29.281 29.700 0.000 0.000 0.744 90 E HN 0.300 nan 8.360 nan 0.000 0.456 91 L N 0.644 121.864 121.223 -0.005 0.000 1.952 91 L HA -0.313 4.027 4.340 -0.000 0.000 0.231 91 L C 2.710 179.573 176.870 -0.012 0.000 1.088 91 L CA 1.560 56.395 54.840 -0.008 0.000 0.802 91 L CB -0.893 41.160 42.059 -0.010 0.000 0.903 91 L HN 0.198 nan 8.230 nan 0.000 0.439 92 A N -0.155 122.657 122.820 -0.014 0.000 1.948 92 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 92 A C 2.370 179.945 177.584 -0.014 0.000 1.177 92 A CA 2.231 54.258 52.037 -0.017 0.000 0.636 92 A CB -0.687 18.303 19.000 -0.017 0.000 0.815 92 A HN 0.490 nan 8.150 nan 0.000 0.449 93 K N -0.229 120.165 120.400 -0.010 0.000 2.160 93 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 93 K C 0.598 177.193 176.600 -0.007 0.000 1.047 93 K CA 1.687 57.969 56.287 -0.008 0.000 0.930 93 K CB -0.325 32.171 32.500 -0.005 0.000 0.720 93 K HN 0.568 nan 8.250 nan 0.000 0.450 94 L N -1.458 119.761 121.223 -0.007 0.000 3.096 94 L HA 0.487 4.827 4.340 -0.000 0.000 0.272 94 L C -1.217 175.648 176.870 -0.008 0.000 1.311 94 L CA -0.411 54.426 54.840 -0.005 0.000 0.943 94 L CB 1.167 43.226 42.059 -0.001 0.000 1.348 94 L HN -0.096 nan 8.230 nan 0.000 0.562 95 T N -0.400 114.145 114.554 -0.014 0.000 3.865 95 T HA 0.216 4.566 4.350 -0.000 0.000 0.190 95 T C 0.380 175.063 174.700 -0.028 0.000 0.531 95 T CA -0.371 61.715 62.100 -0.022 0.000 0.884 95 T CB 0.019 68.871 68.868 -0.027 0.000 1.352 95 T HN 0.576 nan 8.240 nan 0.000 0.506 96 G N 3.570 112.354 108.800 -0.027 0.000 2.444 96 G HA2 0.327 4.287 3.960 -0.000 0.000 0.289 96 G HA3 0.327 4.287 3.960 -0.000 0.000 0.289 96 G C 0.076 174.955 174.900 -0.036 0.000 0.814 96 G CA 0.573 45.656 45.100 -0.028 0.000 1.820 96 G HN 0.486 nan 8.290 nan 0.000 0.453 97 K N 1.181 121.559 120.400 -0.038 0.000 2.499 97 K HA 0.199 4.519 4.320 -0.000 0.000 0.284 97 K C -0.908 175.668 176.600 -0.040 0.000 1.039 97 K CA -1.065 55.194 56.287 -0.046 0.000 0.873 97 K CB 0.981 33.443 32.500 -0.063 0.000 1.545 97 K HN 0.171 nan 8.250 nan 0.000 0.402 98 N N 2.631 121.305 118.700 -0.044 0.000 2.663 98 N HA 0.073 4.813 4.740 -0.000 0.000 0.250 98 N C -0.244 175.244 175.510 -0.037 0.000 1.129 98 N CA -0.013 53.015 53.050 -0.036 0.000 0.995 98 N CB 0.358 38.824 38.487 -0.035 0.000 1.324 98 N HN 0.388 nan 8.380 nan 0.000 0.512 99 V N 1.664 121.559 119.914 -0.031 0.000 2.220 99 V HA 0.249 4.369 4.120 -0.000 0.000 0.236 99 V C 0.830 176.910 176.094 -0.024 0.000 1.314 99 V CA -1.018 61.264 62.300 -0.029 0.000 1.349 99 V CB -1.208 30.601 31.823 -0.023 0.000 1.428 99 V HN 0.447 nan 8.190 nan 0.000 0.495 100 A N 6.135 128.939 122.820 -0.026 0.000 2.354 100 A HA 0.707 5.027 4.320 -0.000 0.000 0.281 100 A C -0.390 177.182 177.584 -0.020 0.000 1.174 100 A CA -0.430 51.595 52.037 -0.021 0.000 0.828 100 A CB 0.586 19.574 19.000 -0.021 0.000 1.099 100 A HN 1.001 nan 8.150 nan 0.000 0.516 101 L N 3.962 125.175 121.223 -0.016 0.000 2.385 101 L HA 0.482 4.822 4.340 -0.000 0.000 0.273 101 L C -0.702 176.159 176.870 -0.015 0.000 0.990 101 L CA -0.671 54.159 54.840 -0.017 0.000 0.821 101 L CB 1.625 43.676 42.059 -0.013 0.000 1.279 101 L HN 0.830 nan 8.230 nan 0.000 0.412 102 N N 2.789 121.475 118.700 -0.023 0.000 2.815 102 N HA 0.762 5.502 4.740 -0.000 0.000 0.315 102 N C -1.461 174.036 175.510 -0.022 0.000 1.320 102 N CA -0.525 52.513 53.050 -0.020 0.000 0.846 102 N CB 2.468 40.939 38.487 -0.026 0.000 1.344 102 N HN 0.273 nan 8.380 nan 0.000 0.593 103 V N 0.097 120.008 119.914 -0.004 0.000 3.225 103 V HA 0.341 4.461 4.120 -0.000 0.000 0.293 103 V C -1.382 174.747 176.094 0.058 0.000 1.405 103 V CA -0.701 61.609 62.300 0.017 0.000 1.038 103 V CB 2.658 34.493 31.823 0.020 0.000 1.123 103 V HN 0.600 nan 8.190 nan 0.000 0.447 104 Q N 1.014 120.876 119.800 0.103 0.000 2.386 104 Q HA 0.382 4.722 4.340 -0.000 0.000 0.274 104 Q C -0.575 175.488 176.000 0.105 0.000 1.011 104 Q CA -0.681 55.199 55.803 0.128 0.000 0.867 104 Q CB 3.367 32.247 28.738 0.237 0.000 1.409 104 Q HN 0.850 nan 8.270 nan 0.000 0.395 105 E N 0.522 120.761 120.200 0.065 0.000 4.395 105 E HA 0.251 4.601 4.350 -0.000 0.000 0.464 105 E C -0.872 175.754 176.600 0.043 0.000 1.522 105 E CA 0.070 56.497 56.400 0.046 0.000 2.845 105 E CB 0.654 30.371 29.700 0.028 0.000 1.408 105 E HN 0.289 nan 8.360 nan 0.000 0.692 106 V N 2.373 122.300 119.914 0.023 0.000 2.637 106 V HA -0.030 4.090 4.120 -0.000 0.000 0.274 106 V C 0.022 176.117 176.094 0.001 0.000 1.004 106 V CA -0.580 61.725 62.300 0.008 0.000 0.894 106 V CB 1.103 32.937 31.823 0.018 0.000 1.046 106 V HN 0.695 nan 8.190 nan 0.000 0.467 107 Q N 2.598 122.394 119.800 -0.007 0.000 2.175 107 Q HA -0.280 4.060 4.340 -0.000 0.000 0.234 107 Q C 0.982 176.981 176.000 -0.001 0.000 1.081 107 Q CA 2.556 58.355 55.803 -0.006 0.000 0.940 107 Q CB -0.485 28.247 28.738 -0.011 0.000 1.032 107 Q HN 0.706 nan 8.270 nan 0.000 0.478 108 N N -0.157 118.542 118.700 -0.001 0.000 2.504 108 N HA 0.227 4.967 4.740 -0.000 0.000 0.280 108 N C -2.414 173.100 175.510 0.008 0.000 1.052 108 N CA -2.090 50.962 53.050 0.003 0.000 0.887 108 N CB 1.602 40.090 38.487 0.002 0.000 1.323 108 N HN -0.128 nan 8.380 nan 0.000 0.509 109 P HA -0.122 nan 4.420 nan 0.000 0.218 109 P C 0.286 177.598 177.300 0.021 0.000 1.150 109 P CA 1.229 64.339 63.100 0.016 0.000 0.841 109 P CB 0.269 31.977 31.700 0.013 0.000 0.784 110 N N -0.910 117.801 118.700 0.019 0.000 2.485 110 N HA 0.028 4.768 4.740 -0.000 0.000 0.199 110 N C 0.598 176.124 175.510 0.028 0.000 1.236 110 N CA 0.584 53.648 53.050 0.024 0.000 0.852 110 N CB -0.186 38.313 38.487 0.020 0.000 1.018 110 N HN 0.304 nan 8.380 nan 0.000 0.457 111 L N -0.579 120.660 121.223 0.026 0.000 3.288 111 L HA 0.251 4.591 4.340 -0.000 0.000 0.293 111 L C 0.044 176.935 176.870 0.036 0.000 1.294 111 L CA -0.128 54.730 54.840 0.030 0.000 1.006 111 L CB 0.552 42.620 42.059 0.016 0.000 1.407 111 L HN -0.140 nan 8.230 nan 0.000 0.592 112 S N -0.434 115.289 115.700 0.039 0.000 2.511 112 S HA 0.493 4.963 4.470 -0.000 0.000 0.233 112 S C 0.864 175.490 174.600 0.043 0.000 1.104 112 S CA 0.136 58.361 58.200 0.041 0.000 1.129 112 S CB 1.252 64.469 63.200 0.029 0.000 1.159 112 S HN 0.315 nan 8.310 nan 0.000 0.451 113 A N 6.611 129.461 122.820 0.051 0.000 1.881 113 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 113 A C -0.620 176.971 177.584 0.011 0.000 1.215 113 A CA 2.258 54.317 52.037 0.037 0.000 0.648 113 A CB -2.007 17.012 19.000 0.032 0.000 0.832 113 A HN 0.642 nan 8.150 nan 0.000 0.455 114 P HA -0.225 nan 4.420 nan 0.000 0.222 114 P C 1.308 178.616 177.300 0.015 0.000 1.154 114 P CA 1.518 64.615 63.100 -0.006 0.000 0.874 114 P CB -0.151 31.563 31.700 0.023 0.000 0.787 115 L N -1.893 119.350 121.223 0.033 0.000 1.995 115 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 115 L C 2.399 179.295 176.870 0.044 0.000 1.098 115 L CA 0.872 55.740 54.840 0.046 0.000 0.762 115 L CB -1.518 40.567 42.059 0.043 0.000 0.900 115 L HN -0.254 nan 8.230 nan 0.000 0.441 116 V N 0.738 120.676 119.914 0.040 0.000 2.357 116 V HA -0.418 3.702 4.120 -0.000 0.000 0.257 116 V C 2.726 178.845 176.094 0.042 0.000 1.082 116 V CA 2.024 64.350 62.300 0.044 0.000 1.078 116 V CB -1.097 30.755 31.823 0.048 0.000 0.663 116 V HN 0.574 nan 8.190 nan 0.000 0.455 117 A N -0.717 122.119 122.820 0.026 0.000 1.842 117 A HA -0.346 3.974 4.320 -0.000 0.000 0.217 117 A C 2.101 179.687 177.584 0.003 0.000 1.206 117 A CA 2.337 54.377 52.037 0.007 0.000 0.630 117 A CB -0.698 18.279 19.000 -0.038 0.000 0.839 117 A HN 0.649 nan 8.150 nan 0.000 0.447 118 Q N -1.148 118.655 119.800 0.006 0.000 2.082 118 Q HA -0.337 4.003 4.340 -0.000 0.000 0.211 118 Q C 2.277 178.335 176.000 0.096 0.000 1.002 118 Q CA 2.011 57.846 55.803 0.052 0.000 0.868 118 Q CB -0.399 28.435 28.738 0.160 0.000 0.931 118 Q HN 0.575 nan 8.270 nan 0.000 0.414 119 R N 0.930 121.481 120.500 0.085 0.000 2.154 119 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 119 R C 2.092 178.433 176.300 0.069 0.000 1.121 119 R CA 2.095 58.237 56.100 0.070 0.000 0.915 119 R CB -1.221 29.110 30.300 0.052 0.000 0.856 119 R HN 0.219 nan 8.270 nan 0.000 0.431 120 V N 0.683 120.635 119.914 0.062 0.000 2.255 120 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 120 V C 2.297 178.427 176.094 0.060 0.000 1.051 120 V CA 2.302 64.642 62.300 0.067 0.000 1.018 120 V CB -1.007 30.857 31.823 0.068 0.000 0.641 120 V HN 0.644 nan 8.190 nan 0.000 0.445 121 A N -1.014 121.828 122.820 0.036 0.000 1.985 121 A HA -0.351 3.969 4.320 -0.000 0.000 0.223 121 A C 2.084 179.681 177.584 0.021 0.000 1.189 121 A CA 2.509 54.550 52.037 0.005 0.000 0.658 121 A CB -0.577 18.395 19.000 -0.047 0.000 0.820 121 A HN 0.720 nan 8.150 nan 0.000 0.464 122 E N -0.879 119.356 120.200 0.058 0.000 2.008 122 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 122 E C 2.222 178.844 176.600 0.035 0.000 0.986 122 E CA 1.130 57.566 56.400 0.061 0.000 0.807 122 E CB -0.301 29.454 29.700 0.092 0.000 0.766 122 E HN 0.740 nan 8.360 nan 0.000 0.450 123 Q N 0.240 120.083 119.800 0.072 0.000 2.404 123 Q HA -0.207 4.133 4.340 -0.000 0.000 0.214 123 Q C 2.136 178.175 176.000 0.064 0.000 0.992 123 Q CA 1.019 56.886 55.803 0.107 0.000 0.899 123 Q CB -0.268 28.589 28.738 0.200 0.000 0.921 123 Q HN 0.429 nan 8.270 nan 0.000 0.453 124 I N -0.046 120.555 120.570 0.052 0.000 2.333 124 I HA -0.162 4.008 4.170 -0.000 0.000 0.246 124 I C 1.550 177.667 176.117 0.000 0.000 1.106 124 I CA 0.860 62.193 61.300 0.056 0.000 1.411 124 I CB -0.291 37.745 38.000 0.060 0.000 1.082 124 I HN 0.093 nan 8.210 nan 0.000 0.420 125 E N 1.368 121.543 120.200 -0.041 0.000 2.516 125 E HA -0.053 4.297 4.350 -0.000 0.000 0.199 125 E C 1.209 177.734 176.600 -0.124 0.000 1.069 125 E CA 0.275 56.620 56.400 -0.091 0.000 0.876 125 E CB 0.048 29.704 29.700 -0.075 0.000 0.843 125 E HN 0.469 nan 8.360 nan 0.000 0.530 126 R N 0.255 120.655 120.500 -0.166 0.000 2.543 126 R HA 0.177 4.517 4.340 -0.000 0.000 0.323 126 R C -0.239 175.768 176.300 -0.488 0.000 1.002 126 R CA -0.330 55.556 56.100 -0.356 0.000 1.106 126 R CB 0.467 30.494 30.300 -0.457 0.000 1.280 126 R HN -0.096 nan 8.270 nan 0.000 0.549 127 R N 0.385 120.776 120.500 -0.181 0.000 3.301 127 R HA -0.194 4.146 4.340 -0.000 0.000 0.249 127 R C -0.935 175.376 176.300 0.019 0.000 0.964 127 R CA 0.608 56.694 56.100 -0.024 0.000 0.653 127 R CB -1.762 28.560 30.300 0.036 0.000 1.043 127 R HN 0.032 nan 8.270 nan 0.000 0.454 128 F N -0.112 119.876 119.950 0.064 0.000 2.403 128 F HA 0.556 5.083 4.527 -0.000 0.000 0.326 128 F C 1.241 177.069 175.800 0.046 0.000 1.081 128 F CA -1.912 56.116 58.000 0.046 0.000 1.041 128 F CB 0.714 39.736 39.000 0.037 0.000 1.234 128 F HN 0.137 nan 8.300 nan 0.000 0.503 129 A N 2.288 125.256 122.820 0.246 0.000 2.569 129 A HA 0.234 4.554 4.320 -0.000 0.000 0.288 129 A C 1.187 178.841 177.584 0.117 0.000 1.326 129 A CA -0.024 52.093 52.037 0.132 0.000 0.978 129 A CB -1.105 17.940 19.000 0.075 0.000 1.054 129 A HN 0.686 nan 8.150 nan 0.000 0.558 130 V N 3.691 123.676 119.914 0.117 0.000 2.231 130 V HA -0.373 3.747 4.120 -0.000 0.000 0.250 130 V C 2.679 178.824 176.094 0.085 0.000 1.058 130 V CA 2.676 65.040 62.300 0.106 0.000 1.022 130 V CB -1.025 30.859 31.823 0.102 0.000 0.640 130 V HN 1.052 nan 8.190 nan 0.000 0.445 131 R N 0.594 121.138 120.500 0.074 0.000 2.206 131 R HA -0.284 4.056 4.340 -0.000 0.000 0.240 131 R C 2.372 178.702 176.300 0.050 0.000 1.117 131 R CA 2.778 58.915 56.100 0.062 0.000 0.915 131 R CB -0.866 29.465 30.300 0.052 0.000 0.888 131 R HN 0.494 nan 8.270 nan 0.000 0.432 132 R N -0.608 119.917 120.500 0.041 0.000 2.103 132 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 132 R C 1.965 178.284 176.300 0.031 0.000 1.132 132 R CA 2.004 58.119 56.100 0.025 0.000 0.925 132 R CB -0.752 29.555 30.300 0.011 0.000 0.842 132 R HN 0.427 nan 8.270 nan 0.000 0.430 133 A N 0.235 123.085 122.820 0.050 0.000 2.292 133 A HA -0.087 4.233 4.320 -0.000 0.000 0.209 133 A C 1.730 179.351 177.584 0.062 0.000 1.209 133 A CA 0.995 53.070 52.037 0.063 0.000 0.746 133 A CB -0.539 18.524 19.000 0.106 0.000 0.764 133 A HN 0.417 nan 8.150 nan 0.000 0.492 134 I N -1.825 118.778 120.570 0.054 0.000 2.900 134 I HA -0.071 4.099 4.170 -0.000 0.000 0.251 134 I C 2.284 178.418 176.117 0.029 0.000 1.102 134 I CA 0.488 61.819 61.300 0.051 0.000 1.457 134 I CB -0.347 37.688 38.000 0.059 0.000 1.285 134 I HN 0.194 nan 8.210 nan 0.000 0.459 135 K N 0.885 121.294 120.400 0.016 0.000 1.987 135 K HA -0.290 4.030 4.320 -0.000 0.000 0.216 135 K C 2.107 178.710 176.600 0.005 0.000 1.051 135 K CA 1.905 58.192 56.287 -0.000 0.000 0.942 135 K CB -0.324 32.173 32.500 -0.004 0.000 0.722 135 K HN 0.214 nan 8.250 nan 0.000 0.444 136 Q N -0.184 119.621 119.800 0.008 0.000 2.197 136 Q HA -0.242 4.098 4.340 -0.000 0.000 0.211 136 Q C 1.808 177.816 176.000 0.012 0.000 0.993 136 Q CA 2.038 57.845 55.803 0.006 0.000 0.883 136 Q CB -0.116 28.624 28.738 0.003 0.000 0.916 136 Q HN 0.425 nan 8.270 nan 0.000 0.418 137 A N -1.008 121.825 122.820 0.022 0.000 2.132 137 A HA 0.012 4.332 4.320 -0.000 0.000 0.213 137 A C 1.893 179.494 177.584 0.029 0.000 1.154 137 A CA 0.676 52.730 52.037 0.030 0.000 0.753 137 A CB 0.013 19.039 19.000 0.043 0.000 0.826 137 A HN 0.322 nan 8.150 nan 0.000 0.469 138 V N -0.638 119.289 119.914 0.020 0.000 2.649 138 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 138 V C 2.482 178.584 176.094 0.012 0.000 1.054 138 V CA 2.359 64.669 62.300 0.017 0.000 1.073 138 V CB 0.089 31.909 31.823 -0.004 0.000 0.699 138 V HN 0.654 nan 8.190 nan 0.000 0.463 139 Q N 0.668 120.471 119.800 0.005 0.000 2.061 139 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 139 Q C 2.301 178.307 176.000 0.009 0.000 0.984 139 Q CA 2.263 58.068 55.803 0.003 0.000 0.846 139 Q CB -0.549 28.188 28.738 -0.001 0.000 0.902 139 Q HN 0.526 nan 8.270 nan 0.000 0.421 140 R N -0.834 119.673 120.500 0.012 0.000 2.196 140 R HA -0.248 4.092 4.340 -0.000 0.000 0.259 140 R C 1.922 178.232 176.300 0.017 0.000 1.154 140 R CA 2.011 58.119 56.100 0.014 0.000 0.976 140 R CB -0.450 29.862 30.300 0.019 0.000 0.888 140 R HN 0.281 nan 8.270 nan 0.000 0.453 141 V N 0.192 120.120 119.914 0.023 0.000 2.249 141 V HA -0.241 3.879 4.120 -0.000 0.000 0.239 141 V C 2.419 178.526 176.094 0.021 0.000 1.038 141 V CA 1.490 63.807 62.300 0.028 0.000 1.005 141 V CB -0.395 31.455 31.823 0.045 0.000 0.646 141 V HN 0.277 nan 8.190 nan 0.000 0.455 142 M N 0.026 119.638 119.600 0.021 0.000 2.144 142 M HA -0.206 4.274 4.480 -0.000 0.000 0.260 142 M C 1.947 178.250 176.300 0.005 0.000 1.067 142 M CA 1.451 56.760 55.300 0.014 0.000 1.095 142 M CB -1.359 31.249 32.600 0.013 0.000 1.365 142 M HN 0.450 nan 8.290 nan 0.000 0.406 143 E N -0.108 120.095 120.200 0.005 0.000 2.482 143 E HA -0.044 4.306 4.350 -0.000 0.000 0.200 143 E C -0.136 176.464 176.600 -0.000 0.000 1.147 143 E CA -0.020 56.381 56.400 0.001 0.000 0.912 143 E CB 0.072 29.773 29.700 0.001 0.000 0.938 143 E HN 0.181 nan 8.360 nan 0.000 0.519 144 S N -0.382 115.318 115.700 0.000 0.000 2.606 144 S HA 0.436 4.906 4.470 -0.000 0.000 0.156 144 S C 0.018 174.613 174.600 -0.008 0.000 1.308 144 S CA 0.054 58.253 58.200 -0.002 0.000 1.228 144 S CB -0.037 63.164 63.200 0.003 0.000 1.568 144 S HN 0.554 nan 8.310 nan 0.000 0.397 145 G N 2.378 111.169 108.800 -0.015 0.000 2.539 145 G HA2 0.252 4.212 3.960 -0.000 0.000 0.256 145 G HA3 0.252 4.212 3.960 -0.000 0.000 0.256 145 G C 0.344 175.222 174.900 -0.036 0.000 1.233 145 G CA 0.068 45.150 45.100 -0.029 0.000 0.936 145 G HN 2.223 nan 8.290 nan 0.000 0.571 146 A N -2.159 120.624 122.820 -0.062 0.000 2.861 146 A HA 0.180 4.500 4.320 -0.000 0.000 0.672 146 A C 0.502 178.021 177.584 -0.108 0.000 0.374 146 A CA 1.916 53.901 52.037 -0.086 0.000 0.264 146 A CB -0.539 18.454 19.000 -0.013 0.000 3.872 146 A HN 1.660 nan 8.150 nan 0.000 0.543 147 K N 1.217 121.493 120.400 -0.207 0.000 3.174 147 K HA 0.492 4.812 4.320 -0.000 0.000 0.207 147 K C 0.379 177.091 176.600 0.186 0.000 1.190 147 K CA 0.711 56.917 56.287 -0.134 0.000 1.054 147 K CB 0.239 32.500 32.500 -0.398 0.000 1.154 147 K HN 2.290 nan 8.250 nan 0.000 0.495 148 G N 0.031 108.933 108.800 0.171 0.000 2.402 148 G HA2 0.316 4.276 3.960 -0.000 0.000 0.666 148 G HA3 0.316 4.276 3.960 -0.000 0.000 0.666 148 G C -1.680 173.329 174.900 0.182 0.000 1.402 148 G CA -0.536 44.685 45.100 0.203 0.000 0.920 148 G HN 0.370 nan 8.290 nan 0.000 0.651 149 A N 0.683 123.566 122.820 0.106 0.000 2.612 149 A HA 0.973 5.293 4.320 -0.000 0.000 0.293 149 A C -0.722 176.888 177.584 0.044 0.000 1.075 149 A CA -0.131 51.969 52.037 0.106 0.000 0.680 149 A CB 2.215 21.268 19.000 0.088 0.000 1.279 149 A HN 1.322 nan 8.150 nan 0.000 0.411 150 K N 0.374 120.829 120.400 0.091 0.000 2.546 150 K HA 0.704 5.024 4.320 -0.000 0.000 0.264 150 K C -2.211 174.475 176.600 0.143 0.000 0.937 150 K CA -0.460 55.838 56.287 0.018 0.000 0.833 150 K CB 2.494 34.957 32.500 -0.061 0.000 1.378 150 K HN 0.663 nan 8.250 nan 0.000 0.432 151 V N 4.883 124.843 119.914 0.077 0.000 2.777 151 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 151 V C -0.942 175.286 176.094 0.223 0.000 1.112 151 V CA -0.694 61.711 62.300 0.175 0.000 0.917 151 V CB 1.979 33.875 31.823 0.122 0.000 1.018 151 V HN 0.654 nan 8.190 nan 0.000 0.426 152 I N 4.089 124.839 120.570 0.299 0.000 2.740 152 I HA 0.695 4.865 4.170 -0.000 0.000 0.303 152 I C 0.010 176.269 176.117 0.236 0.000 1.044 152 I CA -0.650 60.845 61.300 0.325 0.000 1.064 152 I CB 2.156 40.366 38.000 0.349 0.000 1.249 152 I HN 0.359 nan 8.210 nan 0.000 0.433 153 V N 1.240 121.274 119.914 0.201 0.000 7.024 153 V HA 0.616 4.736 4.120 -0.000 0.000 0.231 153 V C -0.344 175.834 176.094 0.140 0.000 1.639 153 V CA -0.109 62.284 62.300 0.155 0.000 0.732 153 V CB 1.060 32.962 31.823 0.133 0.000 1.808 153 V HN 0.954 nan 8.190 nan 0.000 0.333 154 S N -0.449 115.316 115.700 0.109 0.000 2.936 154 S HA 0.423 4.893 4.470 -0.000 0.000 0.287 154 S C -0.432 174.213 174.600 0.076 0.000 0.408 154 S CA 0.119 58.370 58.200 0.085 0.000 0.561 154 S CB -0.998 62.258 63.200 0.094 0.000 0.780 154 S HN 2.678 nan 8.310 nan 0.000 0.686 155 G N 3.171 112.008 108.800 0.061 0.000 3.391 155 G HA2 0.221 4.181 3.960 -0.000 0.000 0.683 155 G HA3 0.221 4.181 3.960 -0.000 0.000 0.683 155 G C 0.149 175.094 174.900 0.074 0.000 1.071 155 G CA -0.126 45.010 45.100 0.059 0.000 0.904 155 G HN 1.862 nan 8.290 nan 0.000 0.452 156 R N -0.345 120.185 120.500 0.050 0.000 3.423 156 R HA -0.171 4.169 4.340 -0.000 0.000 0.271 156 R C 0.947 177.262 176.300 0.024 0.000 1.093 156 R CA 1.023 57.145 56.100 0.036 0.000 0.730 156 R CB -1.771 28.579 30.300 0.083 0.000 1.190 156 R HN 0.768 nan 8.270 nan 0.000 0.437 157 I N 1.004 121.590 120.570 0.027 0.000 2.752 157 I HA -0.075 4.095 4.170 -0.000 0.000 0.286 157 I C 1.687 177.776 176.117 -0.047 0.000 1.180 157 I CA 1.756 63.075 61.300 0.032 0.000 1.404 157 I CB 0.369 38.395 38.000 0.044 0.000 1.389 157 I HN 0.671 nan 8.210 nan 0.000 0.549 158 G N 4.567 113.316 108.800 -0.084 0.000 2.179 158 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 158 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 158 G C 0.942 175.550 174.900 -0.487 0.000 0.977 158 G CA 0.105 45.091 45.100 -0.190 0.000 0.641 158 G HN 1.547 nan 8.290 nan 0.000 0.533 159 G N -1.079 107.311 108.800 -0.684 0.000 2.132 159 G HA2 0.227 4.187 3.960 -0.000 0.000 0.234 159 G HA3 0.227 4.187 3.960 -0.000 0.000 0.234 159 G C 0.838 175.550 174.900 -0.313 0.000 0.989 159 G CA 1.030 45.643 45.100 -0.813 0.000 0.676 159 G HN 2.319 nan 8.290 nan 0.000 0.522 160 A N -0.150 122.556 122.820 -0.189 0.000 2.531 160 A HA 0.551 4.871 4.320 -0.000 0.000 0.236 160 A C 1.255 178.802 177.584 -0.063 0.000 1.062 160 A CA 1.344 53.322 52.037 -0.098 0.000 0.760 160 A CB 0.200 19.164 19.000 -0.061 0.000 0.995 160 A HN 0.680 nan 8.150 nan 0.000 0.501 161 E N 0.346 120.520 120.200 -0.043 0.000 2.130 161 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 161 E C 0.913 177.506 176.600 -0.012 0.000 0.998 161 E CA 1.641 58.028 56.400 -0.023 0.000 0.806 161 E CB 0.059 29.749 29.700 -0.017 0.000 0.738 161 E HN 0.733 nan 8.360 nan 0.000 0.459 162 Q N 0.151 119.942 119.800 -0.014 0.000 2.274 162 Q HA 0.397 4.737 4.340 -0.000 0.000 0.256 162 Q C -1.015 174.984 176.000 -0.003 0.000 0.927 162 Q CA -0.167 55.632 55.803 -0.007 0.000 0.939 162 Q CB 1.431 30.164 28.738 -0.008 0.000 1.201 162 Q HN 0.237 nan 8.270 nan 0.000 0.426 163 A N 4.752 127.575 122.820 0.005 0.000 2.586 163 A HA 0.207 4.527 4.320 -0.000 0.000 0.231 163 A C -0.257 177.333 177.584 0.010 0.000 1.055 163 A CA 0.432 52.477 52.037 0.014 0.000 0.756 163 A CB 0.278 19.287 19.000 0.015 0.000 0.988 163 A HN 0.871 nan 8.150 nan 0.000 0.509 164 R N -0.672 119.839 120.500 0.019 0.000 2.817 164 R HA 0.695 5.035 4.340 -0.000 0.000 0.268 164 R C -1.329 174.988 176.300 0.028 0.000 1.027 164 R CA -0.623 55.487 56.100 0.017 0.000 0.928 164 R CB 2.301 32.612 30.300 0.018 0.000 1.228 164 R HN 0.679 nan 8.270 nan 0.000 0.469 165 T N 1.108 115.677 114.554 0.024 0.000 3.066 165 T HA 0.206 4.556 4.350 -0.000 0.000 0.318 165 T C -1.260 173.479 174.700 0.065 0.000 0.979 165 T CA -0.453 61.669 62.100 0.035 0.000 1.025 165 T CB 0.948 69.808 68.868 -0.013 0.000 1.002 165 T HN 0.450 nan 8.240 nan 0.000 0.453 166 E N 2.567 122.836 120.200 0.114 0.000 2.314 166 E HA 0.695 5.045 4.350 -0.000 0.000 0.262 166 E C -1.288 175.486 176.600 0.289 0.000 1.093 166 E CA -0.365 56.132 56.400 0.161 0.000 0.908 166 E CB 0.785 30.565 29.700 0.133 0.000 1.091 166 E HN 0.570 nan 8.360 nan 0.000 0.425 167 W N 1.301 122.621 121.300 0.032 0.000 3.213 167 W HA 0.691 5.351 4.660 -0.000 0.000 0.318 167 W C -1.826 174.711 176.519 0.030 0.000 1.248 167 W CA -0.376 56.988 57.345 0.031 0.000 1.187 167 W CB 1.481 30.953 29.460 0.019 0.000 1.403 167 W HN 0.563 nan 8.180 nan 0.000 0.556 168 A N 2.522 125.151 122.820 -0.318 0.000 2.572 168 A HA 0.768 5.088 4.320 -0.000 0.000 0.303 168 A C -1.790 175.526 177.584 -0.447 0.000 1.059 168 A CA 0.032 51.848 52.037 -0.368 0.000 0.788 168 A CB 0.166 19.097 19.000 -0.114 0.000 1.282 168 A HN 1.751 nan 8.150 nan 0.000 0.397 169 A N 1.265 123.798 122.820 -0.479 0.000 2.583 169 A HA 0.980 5.300 4.320 -0.000 0.000 0.289 169 A C -0.845 176.611 177.584 -0.213 0.000 1.151 169 A CA -0.426 51.409 52.037 -0.336 0.000 0.695 169 A CB 1.714 20.446 19.000 -0.447 0.000 1.290 169 A HN 1.362 nan 8.150 nan 0.000 0.419 170 Q N -0.607 119.120 119.800 -0.123 0.000 2.327 170 Q HA 0.493 4.833 4.340 -0.000 0.000 0.265 170 Q C 0.024 176.013 176.000 -0.019 0.000 0.993 170 Q CA 0.537 56.299 55.803 -0.068 0.000 0.885 170 Q CB 1.830 30.541 28.738 -0.045 0.000 1.379 170 Q HN 2.713 nan 8.270 nan 0.000 0.408 171 G N 2.678 111.473 108.800 -0.009 0.000 2.498 171 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.245 171 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.245 171 G C -0.960 173.972 174.900 0.054 0.000 1.204 171 G CA -0.537 44.583 45.100 0.033 0.000 0.933 171 G HN 0.526 nan 8.290 nan 0.000 0.574 172 R N -0.220 120.359 120.500 0.133 0.000 2.349 172 R HA 0.551 4.891 4.340 -0.000 0.000 0.299 172 R C -0.404 175.950 176.300 0.089 0.000 1.027 172 R CA -0.084 56.106 56.100 0.151 0.000 0.958 172 R CB 1.461 31.960 30.300 0.331 0.000 1.047 172 R HN 0.805 nan 8.270 nan 0.000 0.468 173 V N 3.678 123.532 119.914 -0.099 0.000 3.535 173 V HA 0.144 4.264 4.120 -0.000 0.000 0.439 173 V C -2.419 173.526 176.094 -0.248 0.000 1.462 173 V CA -1.190 60.991 62.300 -0.198 0.000 1.966 173 V CB 1.123 32.888 31.823 -0.097 0.000 1.026 173 V HN 0.644 nan 8.190 nan 0.000 0.579 174 P HA 0.309 nan 4.420 nan 0.000 0.271 174 P C 0.485 177.668 177.300 -0.195 0.000 1.233 174 P CA 0.196 63.165 63.100 -0.219 0.000 0.764 174 P CB 1.187 32.753 31.700 -0.224 0.000 0.825 175 L N 2.136 123.264 121.223 -0.159 0.000 2.556 175 L HA 0.074 4.414 4.340 -0.000 0.000 0.226 175 L C 1.871 178.652 176.870 -0.149 0.000 1.089 175 L CA 0.633 55.370 54.840 -0.172 0.000 0.864 175 L CB -0.440 41.474 42.059 -0.241 0.000 1.067 175 L HN 0.519 nan 8.230 nan 0.000 0.477 176 H N -1.360 117.750 119.070 0.067 0.000 2.551 176 H HA 0.196 4.752 4.556 -0.000 0.000 0.266 176 H C 0.348 175.758 175.328 0.138 0.000 0.964 176 H CA 0.239 56.369 56.048 0.137 0.000 1.180 176 H CB -0.129 29.671 29.762 0.063 0.000 1.408 176 H HN 0.162 nan 8.280 nan 0.000 0.563 177 T N 2.312 116.943 114.554 0.128 0.000 2.918 177 T HA 0.041 4.391 4.350 -0.000 0.000 0.302 177 T C 1.536 176.228 174.700 -0.013 0.000 1.045 177 T CA -0.314 61.815 62.100 0.049 0.000 1.114 177 T CB 1.454 70.316 68.868 -0.009 0.000 0.965 177 T HN 0.026 nan 8.240 nan 0.000 0.540 178 L N 2.224 123.414 121.223 -0.054 0.000 2.269 178 L HA 0.123 4.463 4.340 -0.000 0.000 0.200 178 L C 2.653 179.476 176.870 -0.079 0.000 1.069 178 L CA 1.283 56.032 54.840 -0.152 0.000 0.804 178 L CB -0.971 40.981 42.059 -0.178 0.000 0.987 178 L HN 0.709 nan 8.230 nan 0.000 0.468 179 R N 0.754 121.242 120.500 -0.020 0.000 2.249 179 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 179 R C 1.999 178.341 176.300 0.070 0.000 1.121 179 R CA 0.990 57.104 56.100 0.024 0.000 0.997 179 R CB -0.741 29.586 30.300 0.045 0.000 0.867 179 R HN 0.144 nan 8.270 nan 0.000 0.465 180 A N 2.369 125.216 122.820 0.045 0.000 1.883 180 A HA -0.398 3.922 4.320 -0.000 0.000 0.232 180 A C 0.899 178.603 177.584 0.199 0.000 1.671 180 A CA 2.129 54.194 52.037 0.046 0.000 0.748 180 A CB -1.191 17.769 19.000 -0.066 0.000 0.850 180 A HN 0.815 nan 8.150 nan 0.000 0.488 181 N N -2.314 116.460 118.700 0.124 0.000 2.695 181 N HA -0.107 4.633 4.740 -0.000 0.000 0.281 181 N C -0.929 174.718 175.510 0.229 0.000 1.648 181 N CA 1.020 54.168 53.050 0.163 0.000 1.250 181 N CB -0.958 37.641 38.487 0.187 0.000 0.876 181 N HN 0.661 nan 8.380 nan 0.000 0.473 182 I N 1.967 122.629 120.570 0.153 0.000 2.588 182 I HA 0.135 4.305 4.170 -0.000 0.000 0.278 182 I C -0.209 175.998 176.117 0.149 0.000 1.144 182 I CA -0.858 60.549 61.300 0.178 0.000 1.074 182 I CB 1.133 39.228 38.000 0.159 0.000 1.235 182 I HN 0.526 nan 8.210 nan 0.000 0.472 183 D N 4.264 124.751 120.400 0.146 0.000 2.515 183 D HA -0.145 4.495 4.640 -0.000 0.000 0.232 183 D C -1.124 175.280 176.300 0.173 0.000 1.157 183 D CA 1.111 55.189 54.000 0.130 0.000 0.871 183 D CB 0.676 41.536 40.800 0.101 0.000 1.200 183 D HN 0.355 nan 8.370 nan 0.000 0.466 184 Y N 2.159 122.453 120.300 -0.011 0.000 2.488 184 Y HA 0.478 5.028 4.550 -0.000 0.000 0.330 184 Y C -0.222 175.665 175.900 -0.021 0.000 1.013 184 Y CA -0.842 57.208 58.100 -0.083 0.000 1.304 184 Y CB 0.992 39.399 38.460 -0.089 0.000 1.098 184 Y HN 0.305 nan 8.280 nan 0.000 0.498 185 G N 4.339 112.990 108.800 -0.248 0.000 2.372 185 G HA2 0.410 4.370 3.960 -0.000 0.000 0.283 185 G HA3 0.410 4.370 3.960 -0.000 0.000 0.283 185 G C -1.922 172.794 174.900 -0.308 0.000 1.177 185 G CA -0.294 44.665 45.100 -0.235 0.000 0.842 185 G HN 0.486 nan 8.290 nan 0.000 0.503 186 F N 2.581 122.282 119.950 -0.416 0.000 2.539 186 F HA 0.718 5.245 4.527 -0.000 0.000 0.328 186 F C 0.090 175.780 175.800 -0.184 0.000 1.148 186 F CA -1.402 56.390 58.000 -0.346 0.000 0.940 186 F CB 1.440 40.193 39.000 -0.412 0.000 1.194 186 F HN 0.712 nan 8.300 nan 0.000 0.438 187 A N 5.166 127.624 122.820 -0.603 0.000 2.352 187 A HA 0.911 5.231 4.320 -0.000 0.000 0.299 187 A C -1.875 175.224 177.584 -0.808 0.000 1.160 187 A CA -0.666 51.035 52.037 -0.560 0.000 0.933 187 A CB 1.356 20.203 19.000 -0.255 0.000 1.387 187 A HN 0.656 nan 8.150 nan 0.000 0.487 188 L N 0.442 121.376 121.223 -0.481 0.000 2.617 188 L HA 0.444 4.784 4.340 -0.000 0.000 0.259 188 L C 0.328 177.066 176.870 -0.220 0.000 0.995 188 L CA -0.019 54.596 54.840 -0.375 0.000 0.899 188 L CB 0.327 42.164 42.059 -0.370 0.000 1.181 188 L HN 0.997 nan 8.230 nan 0.000 0.437 189 A N 4.241 126.972 122.820 -0.148 0.000 2.425 189 A HA 0.551 4.871 4.320 -0.000 0.000 0.242 189 A C 0.355 177.867 177.584 -0.119 0.000 1.077 189 A CA 0.018 51.989 52.037 -0.109 0.000 0.781 189 A CB 0.290 19.255 19.000 -0.059 0.000 1.020 189 A HN 0.681 nan 8.150 nan 0.000 0.494 190 R N 1.375 121.793 120.500 -0.135 0.000 2.629 190 R HA 0.259 4.599 4.340 -0.000 0.000 0.277 190 R C -0.717 175.462 176.300 -0.202 0.000 1.637 190 R CA -0.177 55.837 56.100 -0.143 0.000 1.663 190 R CB 0.791 31.015 30.300 -0.126 0.000 1.228 190 R HN 0.803 nan 8.270 nan 0.000 0.632 191 T N -2.073 112.306 114.554 -0.291 0.000 2.904 191 T HA 0.102 4.452 4.350 -0.000 0.000 0.290 191 T C 1.501 175.929 174.700 -0.453 0.000 1.018 191 T CA -0.544 61.220 62.100 -0.559 0.000 1.075 191 T CB 1.698 69.829 68.868 -1.228 0.000 0.986 191 T HN 0.146 nan 8.240 nan 0.000 0.523 192 T N 0.767 115.060 114.554 -0.435 0.000 2.699 192 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 192 T C 1.143 175.782 174.700 -0.102 0.000 1.036 192 T CA 1.888 63.870 62.100 -0.196 0.000 1.147 192 T CB -0.738 68.065 68.868 -0.108 0.000 0.862 192 T HN 0.894 nan 8.240 nan 0.000 0.446 193 Y N 1.494 121.787 120.300 -0.012 0.000 2.581 193 Y HA 0.543 5.093 4.550 -0.000 0.000 0.346 193 Y C 0.879 176.775 175.900 -0.006 0.000 1.147 193 Y CA -0.978 57.117 58.100 -0.008 0.000 1.353 193 Y CB -1.048 37.409 38.460 -0.005 0.000 1.187 193 Y HN 0.290 nan 8.280 nan 0.000 0.505 194 G N -0.993 107.827 108.800 0.034 0.000 2.423 194 G HA2 0.079 4.039 3.960 -0.000 0.000 0.684 194 G HA3 0.079 4.039 3.960 -0.000 0.000 0.684 194 G C -1.767 173.118 174.900 -0.024 0.000 1.309 194 G CA -0.721 44.404 45.100 0.041 0.000 0.950 194 G HN 0.284 nan 8.290 nan 0.000 0.587 195 V N 1.550 121.463 119.914 -0.000 0.000 2.581 195 V HA 0.707 4.827 4.120 -0.000 0.000 0.303 195 V C 0.581 176.685 176.094 0.016 0.000 1.041 195 V CA -0.852 61.436 62.300 -0.020 0.000 0.907 195 V CB 1.459 33.267 31.823 -0.024 0.000 0.994 195 V HN 0.760 nan 8.190 nan 0.000 0.442 196 L N 2.353 123.578 121.223 0.003 0.000 2.836 196 L HA 0.898 5.238 4.340 -0.000 0.000 0.216 196 L C 0.604 177.492 176.870 0.030 0.000 1.861 196 L CA -0.099 54.761 54.840 0.035 0.000 2.145 196 L CB 1.042 43.125 42.059 0.040 0.000 2.671 196 L HN 0.828 nan 8.230 nan 0.000 0.594 197 G N -0.205 108.623 108.800 0.047 0.000 1.824 197 G HA2 0.375 4.335 3.960 -0.000 0.000 0.294 197 G HA3 0.375 4.335 3.960 -0.000 0.000 0.294 197 G C -1.674 173.332 174.900 0.177 0.000 1.796 197 G CA -0.449 44.702 45.100 0.085 0.000 0.919 197 G HN 0.129 nan 8.290 nan 0.000 0.595 198 V N 2.816 122.758 119.914 0.047 0.000 2.432 198 V HA 0.473 4.593 4.120 -0.000 0.000 0.275 198 V C 0.270 176.537 176.094 0.289 0.000 1.043 198 V CA -0.279 62.098 62.300 0.129 0.000 0.925 198 V CB 1.498 33.338 31.823 0.027 0.000 0.985 198 V HN 0.566 nan 8.190 nan 0.000 0.466 199 K N 3.867 124.442 120.400 0.291 0.000 2.358 199 K HA 0.768 5.088 4.320 -0.000 0.000 0.260 199 K C -0.574 176.177 176.600 0.251 0.000 0.956 199 K CA -0.371 56.079 56.287 0.272 0.000 0.834 199 K CB 2.185 34.905 32.500 0.366 0.000 1.102 199 K HN 0.757 nan 8.250 nan 0.000 0.431 200 A N 3.405 126.280 122.820 0.092 0.000 2.331 200 A HA 0.616 4.936 4.320 -0.000 0.000 0.320 200 A C -1.585 176.072 177.584 0.121 0.000 1.138 200 A CA -0.610 51.519 52.037 0.152 0.000 0.790 200 A CB 0.495 19.541 19.000 0.076 0.000 1.206 200 A HN 0.641 nan 8.150 nan 0.000 0.470 201 Y N 2.177 122.588 120.300 0.185 0.000 2.332 201 Y HA 0.549 5.099 4.550 -0.000 0.000 0.326 201 Y C -0.146 175.840 175.900 0.142 0.000 0.978 201 Y CA -0.527 57.687 58.100 0.189 0.000 1.205 201 Y CB 1.452 39.999 38.460 0.146 0.000 1.131 201 Y HN 0.524 nan 8.280 nan 0.000 0.462 202 I N 3.792 124.519 120.570 0.262 0.000 2.530 202 I HA 0.296 4.466 4.170 -0.000 0.000 0.297 202 I C -1.070 175.222 176.117 0.293 0.000 1.011 202 I CA -0.960 60.476 61.300 0.227 0.000 1.107 202 I CB 1.842 39.935 38.000 0.155 0.000 1.285 202 I HN 0.376 nan 8.210 nan 0.000 0.436 203 F N 6.736 126.735 119.950 0.082 0.000 2.307 203 F HA 0.488 5.015 4.527 -0.000 0.000 0.369 203 F C 0.126 175.952 175.800 0.044 0.000 1.076 203 F CA -1.013 57.025 58.000 0.064 0.000 1.149 203 F CB 0.201 39.235 39.000 0.057 0.000 1.410 203 F HN 0.353 nan 8.300 nan 0.000 0.481 204 L N 3.683 124.950 121.223 0.073 0.000 1.932 204 L HA 0.219 4.559 4.340 -0.000 0.000 0.213 204 L C 1.600 178.292 176.870 -0.296 0.000 1.108 204 L CA 1.015 55.803 54.840 -0.088 0.000 0.778 204 L CB -1.119 40.942 42.059 0.003 0.000 0.891 204 L HN 0.544 nan 8.230 nan 0.000 0.436 205 G N -1.832 106.854 108.800 -0.190 0.000 2.705 205 G HA2 0.499 4.459 3.960 -0.000 0.000 0.299 205 G HA3 0.499 4.459 3.960 -0.000 0.000 0.299 205 G C -0.784 174.022 174.900 -0.157 0.000 1.315 205 G CA -0.244 44.727 45.100 -0.216 0.000 1.045 205 G HN 0.285 nan 8.290 nan 0.000 0.517 206 E N -1.918 118.251 120.200 -0.052 0.000 3.530 206 E HA 0.344 4.694 4.350 -0.000 0.000 0.175 206 E C 0.274 176.931 176.600 0.095 0.000 0.861 206 E CA -0.547 55.939 56.400 0.143 0.000 1.136 206 E CB 0.871 30.668 29.700 0.161 0.000 1.859 206 E HN 0.230 nan 8.360 nan 0.000 0.369 207 V N 0.387 120.353 119.914 0.085 0.000 5.331 207 V HA -0.187 3.933 4.120 -0.000 0.000 0.159 207 V C 0.418 176.537 176.094 0.041 0.000 0.735 207 V CA 1.932 64.265 62.300 0.054 0.000 0.590 207 V CB -2.934 28.910 31.823 0.034 0.000 0.222 207 V HN 0.470 nan 8.190 nan 0.000 0.363 208 I N 0.000 120.599 120.570 0.049 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