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 2pqx_1_A DATA FIRST_RESID 1 DATA SEQUENCE LALQAKQYGD FDRYVLALSW QTGFcQSQHD RNRNERDEcR LQTETTNKAD DATA SEQUENCE FLTVHGLWPG LPKSVAARGV DERRWMRFGc ATRPIPNLPE ARASRMcSSP DATA SEQUENCE ETGLSLETAA KLSEVMPGAG GRScLERYEY AKHGAcFGFD PDAYFGTMVR DATA SEQUENCE LNQEIKESEA GKFLADNYGK TVSRRDFDAA FAKSWGKENV KAVKLTcQGN DATA SEQUENCE PAYLTEIQIS IKADAINAPL SANSFLPQPH PGNcGKTFVI DKAGY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.869 176.870 -0.002 0.000 1.165 1 L CA 0.000 54.846 54.840 0.009 0.000 0.813 1 L CB 0.000 42.073 42.059 0.024 0.000 0.961 2 A N 0.990 123.814 122.820 0.007 0.000 2.276 2 A HA 0.710 5.030 4.320 -0.000 0.000 0.316 2 A C -0.838 176.751 177.584 0.008 0.000 1.229 2 A CA -0.353 51.683 52.037 -0.001 0.000 0.851 2 A CB 0.972 19.977 19.000 0.009 0.000 1.165 2 A HN 0.565 nan 8.150 nan 0.000 0.513 3 L N 2.622 123.826 121.223 -0.032 0.000 2.319 3 L HA 0.424 4.764 4.340 -0.000 0.000 0.280 3 L C -0.426 176.474 176.870 0.050 0.000 1.099 3 L CA 0.793 55.602 54.840 -0.052 0.000 0.828 3 L CB 0.608 42.535 42.059 -0.220 0.000 1.150 3 L HN 0.675 nan 8.230 nan 0.000 0.442 4 Q N 4.130 124.036 119.800 0.176 0.000 2.345 4 Q HA 0.618 4.958 4.340 -0.000 0.000 0.275 4 Q C -1.019 175.285 176.000 0.508 0.000 1.063 4 Q CA -0.613 55.356 55.803 0.277 0.000 0.819 4 Q CB 2.072 30.914 28.738 0.172 0.000 1.356 4 Q HN 0.811 nan 8.270 nan 0.000 0.418 5 A N 1.640 124.767 122.820 0.512 0.000 2.327 5 A HA 0.403 4.723 4.320 -0.000 0.000 0.283 5 A C 0.493 178.215 177.584 0.230 0.000 1.127 5 A CA -0.188 52.111 52.037 0.437 0.000 0.810 5 A CB 0.523 19.802 19.000 0.465 0.000 1.066 5 A HN 0.676 nan 8.150 nan 0.000 0.492 6 K N -0.053 120.438 120.400 0.152 0.000 2.354 6 K HA 0.081 4.400 4.320 -0.000 0.000 0.194 6 K C -0.042 176.562 176.600 0.006 0.000 1.038 6 K CA 0.590 56.922 56.287 0.074 0.000 1.052 6 K CB 0.283 32.818 32.500 0.059 0.000 0.861 6 K HN 0.892 nan 8.250 nan 0.000 0.535 7 Q N -1.510 118.295 119.800 0.008 0.000 2.472 7 Q HA 0.211 4.551 4.340 -0.000 0.000 0.281 7 Q C -0.811 175.208 176.000 0.032 0.000 0.997 7 Q CA -1.017 54.697 55.803 -0.149 0.000 0.828 7 Q CB 0.615 29.121 28.738 -0.386 0.000 1.443 7 Q HN 0.151 nan 8.270 nan 0.000 0.390 8 Y N -0.286 120.054 120.300 0.067 0.000 4.079 8 Y HA -0.273 4.277 4.550 0.000 0.000 0.223 8 Y C 1.362 177.495 175.900 0.389 0.000 1.155 8 Y CA 0.416 58.596 58.100 0.133 0.000 1.805 8 Y CB -1.430 37.008 38.460 -0.038 0.000 1.571 8 Y HN 0.989 nan 8.280 nan 0.000 0.654 9 G N 0.433 109.433 108.800 0.334 0.000 2.848 9 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.208 9 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.208 9 G C 0.576 175.376 174.900 -0.166 0.000 1.152 9 G CA 0.527 45.725 45.100 0.162 0.000 0.789 9 G HN 0.565 nan 8.290 nan 0.000 0.531 10 D N 0.762 121.170 120.400 0.014 0.000 3.085 10 D HA 0.170 4.810 4.640 -0.000 0.000 0.243 10 D C 0.090 176.363 176.300 -0.045 0.000 1.232 10 D CA -0.906 53.048 54.000 -0.077 0.000 0.913 10 D CB -0.940 39.852 40.800 -0.014 0.000 1.108 10 D HN 0.332 nan 8.370 nan 0.000 0.468 11 F N -0.772 119.131 119.950 -0.078 0.000 2.483 11 F HA 0.493 5.020 4.527 -0.000 0.000 0.329 11 F C 0.882 176.603 175.800 -0.131 0.000 1.064 11 F CA -1.380 56.533 58.000 -0.144 0.000 0.986 11 F CB 1.018 39.880 39.000 -0.229 0.000 1.218 11 F HN -0.216 nan 8.300 nan 0.000 0.484 12 D N -0.408 120.025 120.400 0.056 0.000 2.369 12 D HA 0.120 4.759 4.640 -0.000 0.000 0.211 12 D C 0.135 176.475 176.300 0.068 0.000 1.077 12 D CA 0.001 54.000 54.000 -0.003 0.000 0.842 12 D CB 0.187 40.991 40.800 0.007 0.000 0.947 12 D HN 0.779 nan 8.370 nan 0.000 0.509 13 R N -2.035 118.565 120.500 0.167 0.000 2.733 13 R HA 0.557 4.897 4.340 -0.000 0.000 0.272 13 R C -1.806 174.552 176.300 0.097 0.000 1.029 13 R CA -0.930 55.267 56.100 0.161 0.000 0.888 13 R CB 0.616 30.998 30.300 0.135 0.000 1.251 13 R HN -0.110 nan 8.270 nan 0.000 0.464 14 Y N -0.353 120.032 120.300 0.143 0.000 2.477 14 Y HA 0.514 5.064 4.550 0.000 0.000 0.347 14 Y C -0.565 175.357 175.900 0.038 0.000 0.981 14 Y CA -0.954 57.195 58.100 0.081 0.000 1.033 14 Y CB 2.903 41.382 38.460 0.032 0.000 1.245 14 Y HN 0.279 nan 8.280 nan 0.000 0.455 15 V N 4.568 124.593 119.914 0.184 0.000 2.347 15 V HA 0.253 4.373 4.120 -0.000 0.000 0.280 15 V C -0.691 175.267 176.094 -0.227 0.000 1.021 15 V CA -0.707 61.613 62.300 0.033 0.000 0.847 15 V CB 1.282 33.177 31.823 0.120 0.000 0.990 15 V HN 0.519 nan 8.190 nan 0.000 0.444 16 L N 5.979 127.079 121.223 -0.204 0.000 2.278 16 L HA 0.700 5.040 4.340 -0.000 0.000 0.287 16 L C 0.473 177.100 176.870 -0.405 0.000 1.072 16 L CA 0.216 54.873 54.840 -0.306 0.000 0.819 16 L CB 0.731 42.697 42.059 -0.156 0.000 1.176 16 L HN 0.699 nan 8.230 nan 0.000 0.435 17 A N 7.207 129.619 122.820 -0.681 0.000 2.249 17 A HA 0.682 5.002 4.320 -0.000 0.000 0.314 17 A C -0.913 176.534 177.584 -0.228 0.000 1.290 17 A CA -0.512 51.152 52.037 -0.622 0.000 0.893 17 A CB 0.135 18.318 19.000 -1.362 0.000 1.165 17 A HN 0.723 nan 8.150 nan 0.000 0.530 18 L N 2.530 123.721 121.223 -0.054 0.000 2.325 18 L HA 0.410 4.750 4.340 -0.000 0.000 0.281 18 L C 0.111 177.068 176.870 0.144 0.000 1.004 18 L CA -0.446 54.435 54.840 0.068 0.000 0.823 18 L CB 2.040 44.166 42.059 0.111 0.000 1.236 18 L HN 0.614 nan 8.230 nan 0.000 0.415 19 S N 1.713 117.500 115.700 0.144 0.000 2.562 19 S HA 0.227 4.697 4.470 -0.000 0.000 0.275 19 S C -0.668 174.115 174.600 0.304 0.000 1.281 19 S CA -0.534 57.763 58.200 0.162 0.000 1.045 19 S CB 1.111 64.291 63.200 -0.032 0.000 0.962 19 S HN 0.620 nan 8.310 nan 0.000 0.503 20 W N 4.033 125.424 121.300 0.151 0.000 2.292 20 W HA 0.138 4.798 4.660 -0.000 0.000 0.352 20 W C 0.783 177.427 176.519 0.207 0.000 0.962 20 W CA -0.730 56.733 57.345 0.197 0.000 1.496 20 W CB 0.436 30.014 29.460 0.197 0.000 1.381 20 W HN 0.826 nan 8.180 nan 0.000 0.363 21 Q N 2.235 121.975 119.800 -0.099 0.000 2.133 21 Q HA -0.278 4.062 4.340 -0.000 0.000 0.208 21 Q C 2.388 178.298 176.000 -0.150 0.000 0.991 21 Q CA 3.619 59.387 55.803 -0.058 0.000 0.867 21 Q CB -0.265 28.466 28.738 -0.012 0.000 0.911 21 Q HN 0.610 nan 8.270 nan 0.000 0.417 22 T N -3.472 110.730 114.554 -0.586 0.000 2.746 22 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 22 T C 1.878 176.481 174.700 -0.160 0.000 1.039 22 T CA 1.293 63.089 62.100 -0.505 0.000 1.142 22 T CB -1.098 67.288 68.868 -0.803 0.000 0.866 22 T HN 0.379 nan 8.240 nan 0.000 0.444 23 G N 0.388 109.180 108.800 -0.013 0.000 2.408 23 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.217 23 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.217 23 G C 1.268 176.361 174.900 0.321 0.000 1.150 23 G CA 0.605 45.907 45.100 0.338 0.000 0.776 23 G HN 0.481 nan 8.290 nan 0.000 0.542 24 F N 1.481 121.503 119.950 0.120 0.000 2.095 24 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 24 F C 2.649 178.487 175.800 0.063 0.000 1.104 24 F CA 1.424 59.473 58.000 0.080 0.000 1.232 24 F CB -0.673 38.341 39.000 0.023 0.000 0.987 24 F HN 0.194 nan 8.300 nan 0.000 0.475 25 c N 0.145 118.712 118.600 -0.056 0.000 2.425 25 c HA -0.181 4.389 4.570 -0.000 0.000 0.277 25 c C 2.719 176.727 174.090 -0.137 0.000 1.280 25 c CA 1.331 57.597 56.329 -0.106 0.000 1.744 25 c CB -1.266 41.321 42.510 0.127 0.000 1.989 25 c HN 0.625 nan 8.230 nan 0.000 0.491 26 Q N 2.027 121.788 119.800 -0.064 0.000 2.084 26 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 26 Q C 2.372 178.334 176.000 -0.064 0.000 0.978 26 Q CA 2.674 58.391 55.803 -0.143 0.000 0.844 26 Q CB -0.319 28.247 28.738 -0.287 0.000 0.898 26 Q HN 0.783 nan 8.270 nan 0.000 0.426 27 S N -0.490 115.251 115.700 0.068 0.000 2.356 27 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 27 S C 1.903 176.408 174.600 -0.158 0.000 1.032 27 S CA 1.081 59.303 58.200 0.037 0.000 1.005 27 S CB -0.552 62.657 63.200 0.015 0.000 0.867 27 S HN 0.367 nan 8.310 nan 0.000 0.449 28 Q N 0.772 120.376 119.800 -0.326 0.000 2.096 28 Q HA -0.199 4.140 4.340 -0.000 0.000 0.204 28 Q C 2.179 178.034 176.000 -0.241 0.000 0.982 28 Q CA 2.223 57.827 55.803 -0.331 0.000 0.850 28 Q CB -0.745 27.710 28.738 -0.473 0.000 0.901 28 Q HN 0.899 nan 8.270 nan 0.000 0.422 29 H N 1.150 119.978 119.070 -0.404 0.000 2.326 29 H HA -0.096 4.460 4.556 -0.000 0.000 0.301 29 H C 1.223 176.371 175.328 -0.301 0.000 1.081 29 H CA 1.888 57.650 56.048 -0.478 0.000 1.334 29 H CB 0.062 29.190 29.762 -1.057 0.000 1.385 29 H HN 0.142 nan 8.280 nan 0.000 0.504 30 D N 0.032 120.220 120.400 -0.352 0.000 2.219 30 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 30 D C 1.653 177.821 176.300 -0.220 0.000 0.970 30 D CA 0.868 54.702 54.000 -0.277 0.000 0.851 30 D CB -0.140 40.624 40.800 -0.060 0.000 0.943 30 D HN 0.444 nan 8.370 nan 0.000 0.488 31 R N -0.447 119.940 120.500 -0.188 0.000 2.310 31 R HA 0.129 4.469 4.340 -0.000 0.000 0.202 31 R C 0.671 176.883 176.300 -0.147 0.000 0.933 31 R CA 0.653 56.668 56.100 -0.141 0.000 1.054 31 R CB -0.594 29.638 30.300 -0.112 0.000 0.985 31 R HN 0.216 nan 8.270 nan 0.000 0.489 32 N N 1.838 120.417 118.700 -0.201 0.000 2.780 32 N HA -0.178 4.562 4.740 -0.000 0.000 0.247 32 N C -0.552 174.891 175.510 -0.111 0.000 1.076 32 N CA 0.967 53.918 53.050 -0.165 0.000 0.688 32 N CB -1.364 37.050 38.487 -0.123 0.000 0.957 32 N HN 0.060 nan 8.380 nan 0.000 0.551 33 R N 0.346 120.777 120.500 -0.115 0.000 2.540 33 R HA 0.459 4.799 4.340 -0.000 0.000 0.287 33 R C -0.130 176.140 176.300 -0.049 0.000 0.980 33 R CA -0.996 55.057 56.100 -0.078 0.000 0.966 33 R CB 0.600 30.844 30.300 -0.094 0.000 1.106 33 R HN 0.601 nan 8.270 nan 0.000 0.480 34 N N 1.718 120.404 118.700 -0.023 0.000 2.454 34 N HA -0.060 4.680 4.740 -0.000 0.000 0.254 34 N C 0.045 175.564 175.510 0.015 0.000 1.228 34 N CA 0.348 53.400 53.050 0.003 0.000 0.900 34 N CB 0.641 39.133 38.487 0.007 0.000 1.089 34 N HN 0.408 nan 8.380 nan 0.000 0.449 35 E N 1.362 121.588 120.200 0.045 0.000 2.344 35 E HA 0.044 4.394 4.350 -0.000 0.000 0.270 35 E C -0.433 176.202 176.600 0.058 0.000 1.021 35 E CA -0.257 56.183 56.400 0.067 0.000 0.887 35 E CB 0.613 30.379 29.700 0.111 0.000 0.997 35 E HN 0.247 nan 8.360 nan 0.000 0.429 36 R N 2.158 122.699 120.500 0.068 0.000 2.428 36 R HA 0.187 4.527 4.340 -0.000 0.000 0.294 36 R C 1.144 177.487 176.300 0.072 0.000 1.000 36 R CA 0.621 56.765 56.100 0.073 0.000 0.960 36 R CB 0.709 31.073 30.300 0.105 0.000 1.076 36 R HN 0.748 nan 8.270 nan 0.000 0.475 37 D N 2.100 122.532 120.400 0.053 0.000 2.191 37 D HA -0.285 4.355 4.640 -0.000 0.000 0.195 37 D C 1.390 177.720 176.300 0.050 0.000 1.003 37 D CA 2.124 56.149 54.000 0.041 0.000 0.867 37 D CB -0.381 40.437 40.800 0.031 0.000 0.926 37 D HN 0.816 nan 8.370 nan 0.000 0.450 38 E N -0.955 119.287 120.200 0.070 0.000 2.095 38 E HA -0.207 4.143 4.350 -0.000 0.000 0.212 38 E C 2.362 179.015 176.600 0.088 0.000 1.044 38 E CA 1.983 58.434 56.400 0.085 0.000 0.857 38 E CB -0.383 29.396 29.700 0.133 0.000 0.764 38 E HN 0.771 nan 8.360 nan 0.000 0.462 39 c N -0.696 117.969 118.600 0.108 0.000 2.486 39 c HA 0.027 4.597 4.570 -0.000 0.000 0.279 39 c C 2.935 177.034 174.090 0.015 0.000 1.302 39 c CA 1.068 57.455 56.329 0.096 0.000 1.720 39 c CB -1.149 41.459 42.510 0.163 0.000 2.030 39 c HN 0.531 nan 8.230 nan 0.000 0.490 40 R N 0.292 120.801 120.500 0.015 0.000 2.189 40 R HA 0.283 4.623 4.340 -0.000 0.000 0.218 40 R C 1.944 178.217 176.300 -0.044 0.000 1.074 40 R CA 1.620 57.695 56.100 -0.042 0.000 0.991 40 R CB -1.606 28.689 30.300 -0.009 0.000 0.883 40 R HN 0.608 nan 8.270 nan 0.000 0.457 41 L N 0.123 121.340 121.223 -0.011 0.000 2.446 41 L HA 0.325 4.665 4.340 -0.000 0.000 0.219 41 L C 1.705 178.575 176.870 -0.000 0.000 1.116 41 L CA 0.972 55.808 54.840 -0.005 0.000 0.844 41 L CB -0.992 41.072 42.059 0.009 0.000 0.970 41 L HN 0.689 nan 8.230 nan 0.000 0.457 42 Q N 1.875 121.676 119.800 0.002 0.000 2.274 42 Q HA 0.358 4.698 4.340 -0.000 0.000 0.280 42 Q C 0.087 176.097 176.000 0.016 0.000 1.047 42 Q CA 0.677 56.496 55.803 0.028 0.000 0.907 42 Q CB 0.434 29.179 28.738 0.013 0.000 1.171 42 Q HN 0.742 nan 8.270 nan 0.000 0.381 43 T N 0.739 115.342 114.554 0.082 0.000 2.858 43 T HA 0.408 4.758 4.350 -0.000 0.000 0.285 43 T C -0.465 174.361 174.700 0.211 0.000 1.052 43 T CA -1.160 60.987 62.100 0.079 0.000 1.009 43 T CB 1.292 70.180 68.868 0.033 0.000 1.241 43 T HN 0.455 nan 8.240 nan 0.000 0.542 44 E N 1.865 122.167 120.200 0.171 0.000 2.383 44 E HA 0.382 4.732 4.350 -0.000 0.000 0.264 44 E C 0.143 176.775 176.600 0.053 0.000 1.050 44 E CA 0.114 56.658 56.400 0.240 0.000 0.896 44 E CB 1.167 30.951 29.700 0.141 0.000 0.982 44 E HN 0.847 nan 8.360 nan 0.000 0.424 45 T N -1.330 113.143 114.554 -0.135 0.000 2.924 45 T HA 0.338 4.688 4.350 -0.000 0.000 0.291 45 T C 1.080 175.626 174.700 -0.258 0.000 1.045 45 T CA -0.709 61.216 62.100 -0.292 0.000 1.015 45 T CB 1.449 69.975 68.868 -0.570 0.000 1.103 45 T HN 0.194 nan 8.240 nan 0.000 0.496 46 T N 0.572 115.012 114.554 -0.190 0.000 2.674 46 T HA 0.076 4.426 4.350 -0.000 0.000 0.265 46 T C 1.399 175.999 174.700 -0.168 0.000 1.039 46 T CA 1.794 63.809 62.100 -0.141 0.000 1.150 46 T CB -0.912 67.898 68.868 -0.096 0.000 0.864 46 T HN 0.983 nan 8.240 nan 0.000 0.427 47 N N 2.301 120.884 118.700 -0.195 0.000 2.469 47 N HA 0.211 4.951 4.740 -0.000 0.000 0.239 47 N C 0.956 176.309 175.510 -0.261 0.000 1.053 47 N CA -0.536 52.413 53.050 -0.168 0.000 0.937 47 N CB 0.042 38.460 38.487 -0.115 0.000 1.163 47 N HN 0.075 nan 8.380 nan 0.000 0.509 48 K N 0.833 121.091 120.400 -0.236 0.000 2.211 48 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 48 K C 2.226 178.865 176.600 0.066 0.000 1.047 48 K CA 1.357 57.499 56.287 -0.241 0.000 0.935 48 K CB -0.612 31.748 32.500 -0.233 0.000 0.728 48 K HN 0.730 nan 8.250 nan 0.000 0.452 49 A N 1.787 124.667 122.820 0.100 0.000 2.070 49 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 49 A C 1.420 179.107 177.584 0.172 0.000 1.159 49 A CA 1.428 53.607 52.037 0.237 0.000 0.656 49 A CB -0.237 18.856 19.000 0.156 0.000 0.800 49 A HN 0.189 nan 8.150 nan 0.000 0.453 50 D N -0.994 119.371 120.400 -0.059 0.000 2.392 50 D HA -0.040 4.600 4.640 -0.000 0.000 0.228 50 D C 0.934 177.156 176.300 -0.130 0.000 1.003 50 D CA 0.580 54.507 54.000 -0.123 0.000 0.917 50 D CB -0.293 40.365 40.800 -0.237 0.000 0.890 50 D HN 0.657 nan 8.370 nan 0.000 0.532 51 F N 0.122 120.033 119.950 -0.065 0.000 2.780 51 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 51 F C 1.014 176.704 175.800 -0.184 0.000 1.146 51 F CA -0.539 57.264 58.000 -0.328 0.000 1.428 51 F CB 0.359 38.846 39.000 -0.856 0.000 1.115 51 F HN -0.107 nan 8.300 nan 0.000 0.583 52 L N 2.054 123.491 121.223 0.357 0.000 2.295 52 L HA 0.234 4.574 4.340 -0.000 0.000 0.288 52 L C 0.389 177.399 176.870 0.233 0.000 1.079 52 L CA 0.028 55.142 54.840 0.457 0.000 0.830 52 L CB -0.190 42.174 42.059 0.509 0.000 1.200 52 L HN -0.022 nan 8.230 nan 0.000 0.438 53 T N 1.408 116.066 114.554 0.173 0.000 2.938 53 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 53 T C -0.146 174.602 174.700 0.080 0.000 1.028 53 T CA -0.909 61.249 62.100 0.095 0.000 1.005 53 T CB 1.357 70.254 68.868 0.049 0.000 1.157 53 T HN 0.177 nan 8.240 nan 0.000 0.550 54 V N 1.648 121.595 119.914 0.054 0.000 2.488 54 V HA 0.212 4.332 4.120 -0.000 0.000 0.277 54 V C 1.195 177.342 176.094 0.089 0.000 1.046 54 V CA -0.131 62.199 62.300 0.050 0.000 0.986 54 V CB 0.319 32.167 31.823 0.042 0.000 0.989 54 V HN 1.105 nan 8.190 nan 0.000 0.475 55 H N 3.459 122.500 119.070 -0.049 0.000 2.393 55 H HA 0.474 5.030 4.556 -0.000 0.000 0.307 55 H C 0.818 176.186 175.328 0.066 0.000 1.038 55 H CA 0.573 56.620 56.048 -0.002 0.000 1.351 55 H CB 1.150 30.906 29.762 -0.009 0.000 1.464 55 H HN 0.763 nan 8.280 nan 0.000 0.575 56 G N 0.337 109.073 108.800 -0.107 0.000 2.342 56 G HA2 0.349 4.309 3.960 -0.000 0.000 0.297 56 G HA3 0.349 4.309 3.960 -0.000 0.000 0.297 56 G C -2.375 172.154 174.900 -0.619 0.000 1.313 56 G CA -0.620 44.354 45.100 -0.209 0.000 0.830 56 G HN 0.199 nan 8.290 nan 0.000 0.506 57 L N 0.473 121.417 121.223 -0.465 0.000 2.415 57 L HA 0.759 5.099 4.340 -0.000 0.000 0.268 57 L C -1.583 175.320 176.870 0.056 0.000 0.984 57 L CA -0.976 53.651 54.840 -0.354 0.000 0.853 57 L CB 0.998 42.842 42.059 -0.359 0.000 1.215 57 L HN 0.541 nan 8.230 nan 0.000 0.419 58 W N 6.117 127.377 121.300 -0.066 0.000 2.294 58 W HA 0.474 5.134 4.660 0.001 0.000 0.314 58 W C -2.381 174.168 176.519 0.050 0.000 1.044 58 W CA -3.232 54.052 57.345 -0.103 0.000 1.284 58 W CB 0.534 29.785 29.460 -0.347 0.000 1.231 58 W HN 0.390 nan 8.180 nan 0.000 0.419 59 P HA 0.078 nan 4.420 nan 0.000 0.268 59 P C 0.831 178.106 177.300 -0.042 0.000 1.205 59 P CA 0.432 63.206 63.100 -0.543 0.000 0.771 59 P CB 0.892 31.720 31.700 -1.453 0.000 0.858 60 G N 2.131 110.841 108.800 -0.151 0.000 2.653 60 G HA2 0.265 4.225 3.960 -0.000 0.000 0.265 60 G HA3 0.265 4.225 3.960 -0.000 0.000 0.265 60 G C -0.639 174.110 174.900 -0.253 0.000 1.237 60 G CA -0.471 44.666 45.100 0.061 0.000 0.946 60 G HN 0.524 nan 8.290 nan 0.000 0.522 61 L N 1.418 122.347 121.223 -0.490 0.000 2.597 61 L HA 0.275 4.615 4.340 -0.000 0.000 0.271 61 L C -1.879 174.663 176.870 -0.548 0.000 1.157 61 L CA -1.403 52.810 54.840 -1.045 0.000 0.928 61 L CB 0.014 41.757 42.059 -0.527 0.000 1.216 61 L HN 0.139 nan 8.230 nan 0.000 0.481 62 P HA 0.109 nan 4.420 nan 0.000 0.271 62 P C 0.026 177.242 177.300 -0.140 0.000 1.216 62 P CA -0.132 62.887 63.100 -0.136 0.000 0.776 62 P CB 0.574 32.270 31.700 -0.006 0.000 0.881 63 K N 1.173 121.546 120.400 -0.046 0.000 2.103 63 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 63 K C 1.942 178.524 176.600 -0.030 0.000 1.048 63 K CA 2.048 58.309 56.287 -0.042 0.000 0.930 63 K CB -0.433 32.054 32.500 -0.021 0.000 0.716 63 K HN 0.546 nan 8.250 nan 0.000 0.444 64 S N 0.471 116.177 115.700 0.010 0.000 2.419 64 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 64 S C 2.078 176.682 174.600 0.006 0.000 1.016 64 S CA 1.043 59.272 58.200 0.047 0.000 0.974 64 S CB -0.382 62.908 63.200 0.151 0.000 0.786 64 S HN 0.020 nan 8.310 nan 0.000 0.492 65 V N 2.024 121.884 119.914 -0.091 0.000 2.446 65 V HA 0.113 4.233 4.120 -0.000 0.000 0.244 65 V C 3.067 179.091 176.094 -0.116 0.000 1.039 65 V CA 1.209 63.407 62.300 -0.171 0.000 1.045 65 V CB -1.286 30.314 31.823 -0.372 0.000 0.681 65 V HN 0.608 nan 8.190 nan 0.000 0.459 66 A N 0.410 123.154 122.820 -0.127 0.000 1.940 66 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 66 A C 2.381 179.941 177.584 -0.040 0.000 1.176 66 A CA 2.000 53.991 52.037 -0.077 0.000 0.631 66 A CB -0.741 18.212 19.000 -0.079 0.000 0.814 66 A HN 0.573 nan 8.150 nan 0.000 0.446 67 A N -0.762 122.037 122.820 -0.035 0.000 2.024 67 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 67 A C 1.869 179.446 177.584 -0.013 0.000 1.164 67 A CA 1.264 53.291 52.037 -0.017 0.000 0.643 67 A CB -0.294 18.701 19.000 -0.009 0.000 0.806 67 A HN 0.335 nan 8.150 nan 0.000 0.451 68 R N -1.184 119.305 120.500 -0.017 0.000 2.391 68 R HA 0.218 4.558 4.340 -0.000 0.000 0.249 68 R C 1.144 177.437 176.300 -0.013 0.000 0.957 68 R CA 0.607 56.699 56.100 -0.013 0.000 1.093 68 R CB -0.625 29.667 30.300 -0.014 0.000 1.156 68 R HN 0.817 nan 8.270 nan 0.000 0.526 69 G N -0.087 108.707 108.800 -0.010 0.000 2.176 69 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.232 69 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.232 69 G C 0.108 175.014 174.900 0.009 0.000 0.986 69 G CA -0.039 45.060 45.100 -0.002 0.000 0.643 69 G HN 0.147 nan 8.290 nan 0.000 0.522 70 V N 2.876 122.795 119.914 0.009 0.000 2.470 70 V HA 0.481 4.601 4.120 -0.000 0.000 0.276 70 V C 0.594 176.717 176.094 0.050 0.000 1.040 70 V CA 0.196 62.522 62.300 0.043 0.000 1.008 70 V CB 1.054 32.912 31.823 0.058 0.000 0.990 70 V HN 0.557 nan 8.190 nan 0.000 0.477 71 D N 3.603 124.049 120.400 0.078 0.000 2.437 71 D HA 0.246 4.886 4.640 -0.000 0.000 0.259 71 D C 0.906 177.281 176.300 0.125 0.000 1.118 71 D CA -0.781 53.265 54.000 0.076 0.000 1.017 71 D CB 0.767 41.606 40.800 0.065 0.000 1.120 71 D HN 0.260 nan 8.370 nan 0.000 0.541 72 E N -0.354 119.913 120.200 0.111 0.000 2.097 72 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 72 E C 1.842 178.541 176.600 0.165 0.000 1.000 72 E CA 1.139 57.632 56.400 0.155 0.000 0.804 72 E CB -0.176 29.600 29.700 0.125 0.000 0.740 72 E HN 0.420 nan 8.360 nan 0.000 0.454 73 R N 1.376 121.940 120.500 0.107 0.000 2.075 73 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 73 R C 2.265 178.599 176.300 0.057 0.000 1.126 73 R CA 1.789 57.924 56.100 0.058 0.000 0.963 73 R CB -0.412 29.911 30.300 0.038 0.000 0.858 73 R HN 0.055 nan 8.270 nan 0.000 0.435 74 R N -0.785 119.792 120.500 0.129 0.000 2.092 74 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 74 R C 2.131 178.560 176.300 0.215 0.000 1.119 74 R CA 1.631 57.854 56.100 0.205 0.000 0.970 74 R CB -0.650 29.782 30.300 0.221 0.000 0.864 74 R HN 0.514 nan 8.270 nan 0.000 0.440 75 W N 0.967 122.282 121.300 0.025 0.000 2.363 75 W HA -0.210 4.449 4.660 -0.001 0.000 0.296 75 W C 1.493 177.972 176.519 -0.066 0.000 1.212 75 W CA 1.133 58.472 57.345 -0.011 0.000 1.260 75 W CB -0.131 29.323 29.460 -0.010 0.000 1.131 75 W HN 0.164 nan 8.180 nan 0.000 0.530 76 M N 0.982 120.527 119.600 -0.092 0.000 2.175 76 M HA -0.192 4.287 4.480 -0.000 0.000 0.264 76 M C 2.677 178.731 176.300 -0.409 0.000 1.063 76 M CA 2.529 57.681 55.300 -0.247 0.000 1.119 76 M CB -0.907 31.628 32.600 -0.109 0.000 1.377 76 M HN -0.081 nan 8.290 nan 0.000 0.415 77 R N 0.301 120.543 120.500 -0.430 0.000 2.073 77 R HA -0.043 4.296 4.340 -0.000 0.000 0.229 77 R C 1.420 177.127 176.300 -0.989 0.000 1.120 77 R CA 1.748 57.395 56.100 -0.755 0.000 0.967 77 R CB -1.491 28.212 30.300 -0.995 0.000 0.862 77 R HN 0.489 nan 8.270 nan 0.000 0.436 78 F N -1.331 118.424 119.950 -0.324 0.000 2.746 78 F HA 0.417 4.944 4.527 -0.001 0.000 0.313 78 F C 1.932 177.370 175.800 -0.602 0.000 1.095 78 F CA -0.179 57.597 58.000 -0.373 0.000 1.224 78 F CB 0.392 39.245 39.000 -0.244 0.000 1.060 78 F HN 0.583 nan 8.300 nan 0.000 0.584 79 G N 0.854 109.176 108.800 -0.797 0.000 2.634 79 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.309 79 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.309 79 G C 1.190 175.496 174.900 -0.990 0.000 1.265 79 G CA 0.428 44.682 45.100 -1.409 0.000 0.998 79 G HN 0.303 nan 8.290 nan 0.000 0.551 80 c N 1.682 119.855 118.600 -0.712 0.000 2.400 80 c HA 0.225 4.795 4.570 -0.000 0.000 0.291 80 c C 3.209 177.132 174.090 -0.278 0.000 1.372 80 c CA 1.756 57.838 56.329 -0.411 0.000 1.800 80 c CB -1.715 40.563 42.510 -0.387 0.000 1.869 80 c HN 1.102 nan 8.230 nan 0.000 0.533 81 A N 0.299 122.967 122.820 -0.255 0.000 2.251 81 A HA 0.155 4.475 4.320 -0.000 0.000 0.209 81 A C 1.167 178.659 177.584 -0.153 0.000 1.187 81 A CA 0.685 52.623 52.037 -0.164 0.000 0.823 81 A CB -0.604 18.327 19.000 -0.114 0.000 0.846 81 A HN 0.642 nan 8.150 nan 0.000 0.486 82 T N -0.932 113.560 114.554 -0.103 0.000 2.932 82 T HA 0.383 4.733 4.350 -0.000 0.000 0.312 82 T C 0.090 174.724 174.700 -0.111 0.000 1.071 82 T CA -0.162 61.895 62.100 -0.072 0.000 1.128 82 T CB 0.684 69.616 68.868 0.107 0.000 0.984 82 T HN 0.425 nan 8.240 nan 0.000 0.549 83 R N 2.593 123.010 120.500 -0.138 0.000 2.732 83 R HA 0.384 4.723 4.340 -0.000 0.000 0.278 83 R C -1.288 174.969 176.300 -0.071 0.000 0.976 83 R CA -2.316 53.716 56.100 -0.113 0.000 0.963 83 R CB 1.330 31.545 30.300 -0.142 0.000 1.150 83 R HN 0.535 nan 8.270 nan 0.000 0.478 84 P HA -0.053 nan 4.420 nan 0.000 0.221 84 P C 0.131 177.399 177.300 -0.053 0.000 1.150 84 P CA 1.256 64.325 63.100 -0.052 0.000 0.800 84 P CB 0.250 31.930 31.700 -0.034 0.000 0.787 85 I N -6.633 113.898 120.570 -0.065 0.000 2.969 85 I HA 0.472 4.642 4.170 -0.000 0.000 0.307 85 I C -2.561 173.449 176.117 -0.178 0.000 1.149 85 I CA -3.212 58.029 61.300 -0.098 0.000 1.008 85 I CB 2.025 39.995 38.000 -0.051 0.000 1.232 85 I HN -0.487 nan 8.210 nan 0.000 0.435 86 P HA -0.055 nan 4.420 nan 0.000 0.226 86 P C 0.271 177.504 177.300 -0.112 0.000 1.153 86 P CA 1.083 64.018 63.100 -0.276 0.000 0.777 86 P CB -0.054 31.387 31.700 -0.433 0.000 0.794 87 N N -2.655 115.973 118.700 -0.120 0.000 2.754 87 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 87 N C -0.703 174.753 175.510 -0.092 0.000 1.093 87 N CA 0.261 53.251 53.050 -0.100 0.000 0.699 87 N CB -1.782 36.662 38.487 -0.072 0.000 1.016 87 N HN -0.099 nan 8.380 nan 0.000 0.552 88 L N -0.031 121.125 121.223 -0.112 0.000 2.468 88 L HA 0.538 4.878 4.340 -0.000 0.000 0.254 88 L C -1.297 175.517 176.870 -0.093 0.000 1.171 88 L CA -1.485 53.298 54.840 -0.096 0.000 0.809 88 L CB -0.227 41.760 42.059 -0.121 0.000 1.155 88 L HN 0.065 nan 8.230 nan 0.000 0.473 89 P HA 0.009 nan 4.420 nan 0.000 0.266 89 P C -0.857 176.403 177.300 -0.068 0.000 1.195 89 P CA -0.171 62.897 63.100 -0.053 0.000 0.768 89 P CB 0.333 32.017 31.700 -0.026 0.000 0.838 90 E N 1.989 122.160 120.200 -0.049 0.000 2.324 90 E HA 0.323 4.673 4.350 -0.000 0.000 0.271 90 E C -0.536 176.053 176.600 -0.018 0.000 1.028 90 E CA -0.647 55.733 56.400 -0.033 0.000 0.890 90 E CB 0.370 30.083 29.700 0.022 0.000 1.004 90 E HN 0.434 nan 8.360 nan 0.000 0.431 91 A N 5.776 128.547 122.820 -0.083 0.000 2.362 91 A HA 0.322 4.642 4.320 -0.000 0.000 0.276 91 A C -0.206 177.492 177.584 0.190 0.000 1.153 91 A CA -0.255 51.750 52.037 -0.052 0.000 0.813 91 A CB 0.485 19.221 19.000 -0.439 0.000 1.081 91 A HN 0.684 nan 8.150 nan 0.000 0.507 92 R N 2.080 122.766 120.500 0.309 0.000 2.494 92 R HA 0.478 4.818 4.340 -0.000 0.000 0.305 92 R C 0.908 177.326 176.300 0.196 0.000 0.959 92 R CA -0.039 56.230 56.100 0.282 0.000 0.864 92 R CB 1.934 32.313 30.300 0.132 0.000 1.159 92 R HN 0.817 nan 8.270 nan 0.000 0.446 93 A N 1.482 124.298 122.820 -0.005 0.000 2.070 93 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 93 A C 1.772 179.298 177.584 -0.096 0.000 1.159 93 A CA 1.969 53.845 52.037 -0.268 0.000 0.656 93 A CB -0.251 18.597 19.000 -0.253 0.000 0.800 93 A HN 0.762 nan 8.150 nan 0.000 0.453 94 S N -0.369 115.321 115.700 -0.017 0.000 2.561 94 S HA -0.010 4.460 4.470 -0.000 0.000 0.225 94 S C 0.963 175.575 174.600 0.020 0.000 0.977 94 S CA 0.510 58.711 58.200 0.002 0.000 0.926 94 S CB -0.189 63.019 63.200 0.013 0.000 0.769 94 S HN 0.780 nan 8.310 nan 0.000 0.533 95 R N -0.465 120.060 120.500 0.041 0.000 2.570 95 R HA 0.430 4.770 4.340 -0.000 0.000 0.246 95 R C 0.300 176.657 176.300 0.096 0.000 1.417 95 R CA -0.274 55.861 56.100 0.059 0.000 1.525 95 R CB -0.706 29.629 30.300 0.058 0.000 1.403 95 R HN 0.158 nan 8.270 nan 0.000 0.754 96 M N -0.188 119.465 119.600 0.089 0.000 2.202 96 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 96 M C 1.257 177.644 176.300 0.145 0.000 1.063 96 M CA 1.576 56.970 55.300 0.157 0.000 1.097 96 M CB -0.100 32.562 32.600 0.104 0.000 1.382 96 M HN 0.498 nan 8.290 nan 0.000 0.413 97 c N -0.198 118.459 118.600 0.095 0.000 2.491 97 c HA -0.001 4.569 4.570 -0.000 0.000 0.277 97 c C 2.595 176.732 174.090 0.077 0.000 1.455 97 c CA 0.571 56.948 56.329 0.080 0.000 1.758 97 c CB -1.210 41.334 42.510 0.056 0.000 1.745 97 c HN 0.483 nan 8.230 nan 0.000 0.558 98 S N 0.272 116.023 115.700 0.084 0.000 2.527 98 S HA 0.019 4.489 4.470 -0.000 0.000 0.222 98 S C 1.000 175.650 174.600 0.082 0.000 0.985 98 S CA 0.177 58.420 58.200 0.072 0.000 0.921 98 S CB 0.012 63.251 63.200 0.065 0.000 0.772 98 S HN 0.606 nan 8.310 nan 0.000 0.529 99 S N 2.874 118.640 115.700 0.110 0.000 2.593 99 S HA 0.275 4.745 4.470 -0.000 0.000 0.269 99 S C -2.353 172.313 174.600 0.109 0.000 1.334 99 S CA -0.921 57.349 58.200 0.116 0.000 1.015 99 S CB 0.353 63.647 63.200 0.156 0.000 0.912 99 S HN 0.118 nan 8.310 nan 0.000 0.541 100 P HA 0.220 nan 4.420 nan 0.000 0.267 100 P C -0.216 177.145 177.300 0.101 0.000 1.200 100 P CA 0.053 63.212 63.100 0.099 0.000 0.772 100 P CB 0.130 31.895 31.700 0.108 0.000 0.855 101 E N 0.668 120.908 120.200 0.066 0.000 2.413 101 E HA 0.106 4.456 4.350 -0.000 0.000 0.263 101 E C 1.329 177.943 176.600 0.023 0.000 1.015 101 E CA 0.451 56.877 56.400 0.043 0.000 0.916 101 E CB -0.703 29.012 29.700 0.026 0.000 0.947 101 E HN 0.660 nan 8.360 nan 0.000 0.440 102 T N -0.813 113.735 114.554 -0.011 0.000 3.023 102 T HA 0.320 4.670 4.350 -0.000 0.000 0.266 102 T C 1.767 176.389 174.700 -0.131 0.000 1.093 102 T CA 1.335 63.354 62.100 -0.135 0.000 1.129 102 T CB 0.017 68.822 68.868 -0.104 0.000 0.899 102 T HN 2.104 nan 8.240 nan 0.000 0.491 103 G N 0.823 109.595 108.800 -0.047 0.000 2.157 103 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.248 103 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.248 103 G C -0.108 174.792 174.900 -0.001 0.000 0.979 103 G CA 0.045 45.134 45.100 -0.019 0.000 0.650 103 G HN 0.749 nan 8.290 nan 0.000 0.529 104 L N 2.453 123.676 121.223 -0.000 0.000 2.514 104 L HA 0.546 4.886 4.340 -0.000 0.000 0.280 104 L C 1.325 178.207 176.870 0.019 0.000 1.223 104 L CA 0.543 55.404 54.840 0.035 0.000 0.864 104 L CB 0.637 42.696 42.059 -0.001 0.000 1.118 104 L HN 0.782 nan 8.230 nan 0.000 0.494 105 S N 4.331 120.052 115.700 0.036 0.000 2.593 105 S HA 0.165 4.635 4.470 -0.000 0.000 0.269 105 S C 1.330 175.936 174.600 0.010 0.000 1.334 105 S CA -0.490 57.724 58.200 0.024 0.000 1.015 105 S CB 0.444 63.664 63.200 0.033 0.000 0.912 105 S HN 0.666 nan 8.310 nan 0.000 0.541 106 L N 1.064 122.291 121.223 0.006 0.000 2.083 106 L HA -0.073 4.266 4.340 -0.000 0.000 0.209 106 L C 3.357 180.227 176.870 -0.000 0.000 1.083 106 L CA 2.006 56.845 54.840 -0.001 0.000 0.752 106 L CB -1.550 40.510 42.059 0.001 0.000 0.899 106 L HN 0.992 nan 8.230 nan 0.000 0.433 107 E N 0.093 120.297 120.200 0.008 0.000 2.051 107 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 107 E C 2.132 178.739 176.600 0.012 0.000 0.991 107 E CA 2.067 58.473 56.400 0.010 0.000 0.799 107 E CB -1.365 28.344 29.700 0.015 0.000 0.748 107 E HN 0.512 nan 8.360 nan 0.000 0.449 108 T N 0.178 114.745 114.554 0.022 0.000 2.821 108 T HA 0.127 4.477 4.350 -0.000 0.000 0.267 108 T C 2.362 177.064 174.700 0.002 0.000 1.046 108 T CA 1.372 63.492 62.100 0.033 0.000 1.139 108 T CB -0.350 68.562 68.868 0.074 0.000 0.871 108 T HN 0.586 nan 8.240 nan 0.000 0.454 109 A N 1.483 124.290 122.820 -0.022 0.000 1.933 109 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 109 A C 2.634 180.193 177.584 -0.042 0.000 1.175 109 A CA 1.750 53.752 52.037 -0.059 0.000 0.628 109 A CB -1.033 17.933 19.000 -0.056 0.000 0.814 109 A HN 0.506 nan 8.150 nan 0.000 0.444 110 A N -0.107 122.700 122.820 -0.022 0.000 1.873 110 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 110 A C 2.118 179.695 177.584 -0.013 0.000 1.186 110 A CA 1.760 53.787 52.037 -0.016 0.000 0.616 110 A CB -0.407 18.588 19.000 -0.009 0.000 0.823 110 A HN 0.539 nan 8.150 nan 0.000 0.442 111 K N -0.899 119.497 120.400 -0.005 0.000 2.057 111 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 111 K C 1.919 178.519 176.600 -0.001 0.000 1.050 111 K CA 1.281 57.569 56.287 0.001 0.000 0.935 111 K CB -0.359 32.148 32.500 0.012 0.000 0.715 111 K HN 0.365 nan 8.250 nan 0.000 0.439 112 L N 1.112 122.329 121.223 -0.009 0.000 2.046 112 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 112 L C 2.385 179.238 176.870 -0.028 0.000 1.077 112 L CA 1.718 56.546 54.840 -0.019 0.000 0.747 112 L CB -0.766 41.243 42.059 -0.084 0.000 0.896 112 L HN 0.064 nan 8.230 nan 0.000 0.432 113 S N -0.738 114.939 115.700 -0.037 0.000 2.383 113 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 113 S C 1.808 176.399 174.600 -0.016 0.000 1.030 113 S CA 1.565 59.748 58.200 -0.030 0.000 1.002 113 S CB -0.385 62.798 63.200 -0.029 0.000 0.829 113 S HN 0.662 nan 8.310 nan 0.000 0.467 114 E N 0.236 120.428 120.200 -0.013 0.000 2.268 114 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 114 E C 1.666 178.262 176.600 -0.007 0.000 0.995 114 E CA 1.447 57.840 56.400 -0.011 0.000 0.836 114 E CB -0.066 29.627 29.700 -0.012 0.000 0.763 114 E HN 0.681 nan 8.360 nan 0.000 0.491 115 V N -2.410 117.504 119.914 0.001 0.000 3.346 115 V HA 0.327 4.447 4.120 -0.000 0.000 0.309 115 V C 0.359 176.464 176.094 0.017 0.000 1.457 115 V CA -0.372 61.936 62.300 0.013 0.000 1.069 115 V CB 0.313 32.148 31.823 0.021 0.000 0.944 115 V HN 0.051 nan 8.190 nan 0.000 0.449 116 M N 2.764 122.368 119.600 0.006 0.000 1.962 116 M HA 0.460 4.940 4.480 -0.000 0.000 0.227 116 M C -2.242 174.053 176.300 -0.009 0.000 0.890 116 M CA -1.593 53.709 55.300 0.003 0.000 0.843 116 M CB 2.109 34.716 32.600 0.012 0.000 1.894 116 M HN -0.012 nan 8.290 nan 0.000 0.359 117 P HA -0.106 nan 4.420 nan 0.000 0.218 117 P C 1.061 178.361 177.300 0.001 0.000 1.146 117 P CA 1.735 64.837 63.100 0.003 0.000 0.813 117 P CB 0.022 31.734 31.700 0.021 0.000 0.778 118 G N -0.412 108.379 108.800 -0.015 0.000 2.813 118 G HA2 0.201 4.161 3.960 -0.000 0.000 0.209 118 G HA3 0.201 4.161 3.960 -0.000 0.000 0.209 118 G C 0.750 175.653 174.900 0.005 0.000 1.150 118 G CA 0.311 45.407 45.100 -0.007 0.000 0.785 118 G HN 0.494 nan 8.290 nan 0.000 0.535 119 A N -0.138 122.676 122.820 -0.010 0.000 2.407 119 A HA 0.613 4.933 4.320 -0.000 0.000 0.248 119 A C 1.419 178.986 177.584 -0.029 0.000 1.082 119 A CA 0.633 52.650 52.037 -0.033 0.000 0.785 119 A CB -0.284 18.664 19.000 -0.086 0.000 1.020 119 A HN 1.708 nan 8.150 nan 0.000 0.489 120 G N 1.018 109.799 108.800 -0.032 0.000 2.578 120 G HA2 0.224 4.184 3.960 -0.000 0.000 0.275 120 G HA3 0.224 4.184 3.960 -0.000 0.000 0.275 120 G C 1.532 176.432 174.900 -0.001 0.000 1.271 120 G CA 0.923 46.011 45.100 -0.020 0.000 0.941 120 G HN 2.930 nan 8.290 nan 0.000 0.564 121 G N -0.923 107.877 108.800 -0.001 0.000 2.634 121 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.309 121 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.309 121 G C 0.832 175.740 174.900 0.014 0.000 1.265 121 G CA 1.498 46.602 45.100 0.007 0.000 0.998 121 G HN 1.596 nan 8.290 nan 0.000 0.551 122 R N 0.294 120.805 120.500 0.018 0.000 2.507 122 R HA 0.457 4.796 4.340 -0.000 0.000 0.298 122 R C 2.002 178.319 176.300 0.029 0.000 0.999 122 R CA 0.683 56.796 56.100 0.023 0.000 1.082 122 R CB 0.603 30.916 30.300 0.021 0.000 1.246 122 R HN 0.358 nan 8.270 nan 0.000 0.553 123 S N -0.428 115.290 115.700 0.030 0.000 2.591 123 S HA -0.006 4.464 4.470 -0.000 0.000 0.235 123 S C 0.827 175.455 174.600 0.046 0.000 1.074 123 S CA 0.443 58.664 58.200 0.035 0.000 0.925 123 S CB 0.197 63.417 63.200 0.033 0.000 0.818 123 S HN 0.508 nan 8.310 nan 0.000 0.535 124 c N 1.711 120.338 118.600 0.045 0.000 4.356 124 c HA -0.143 4.427 4.570 -0.000 0.000 0.296 124 c C 1.375 175.536 174.090 0.117 0.000 1.424 124 c CA 0.333 56.702 56.329 0.067 0.000 2.000 124 c CB -3.155 39.403 42.510 0.081 0.000 1.262 124 c HN 0.723 nan 8.230 nan 0.000 0.789 125 L N 2.441 123.726 121.223 0.103 0.000 2.081 125 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 125 L C 2.656 179.696 176.870 0.284 0.000 1.080 125 L CA 2.803 57.749 54.840 0.178 0.000 0.754 125 L CB -0.459 41.672 42.059 0.119 0.000 0.893 125 L HN 0.671 nan 8.230 nan 0.000 0.433 126 E N -0.130 120.167 120.200 0.161 0.000 2.204 126 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 126 E C 2.085 178.902 176.600 0.362 0.000 0.989 126 E CA 1.156 57.657 56.400 0.169 0.000 0.824 126 E CB -0.428 29.031 29.700 -0.402 0.000 0.756 126 E HN 0.581 nan 8.360 nan 0.000 0.477 127 R N -0.471 120.187 120.500 0.264 0.000 2.066 127 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 127 R C 2.450 178.963 176.300 0.355 0.000 1.131 127 R CA 1.544 57.818 56.100 0.290 0.000 0.955 127 R CB -0.660 29.757 30.300 0.194 0.000 0.851 127 R HN 0.235 nan 8.270 nan 0.000 0.432 128 Y N 2.292 122.729 120.300 0.227 0.000 2.114 128 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 128 Y C 2.246 178.305 175.900 0.266 0.000 1.143 128 Y CA 1.557 59.775 58.100 0.197 0.000 1.135 128 Y CB -0.007 38.552 38.460 0.165 0.000 0.980 128 Y HN -0.052 nan 8.280 nan 0.000 0.499 129 E N -0.599 119.895 120.200 0.491 0.000 2.085 129 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 129 E C 2.065 178.985 176.600 0.533 0.000 0.994 129 E CA 1.679 58.413 56.400 0.555 0.000 0.801 129 E CB -0.887 29.246 29.700 0.721 0.000 0.743 129 E HN 0.699 nan 8.360 nan 0.000 0.453 130 Y N 1.035 121.637 120.300 0.504 0.000 2.200 130 Y HA -0.130 4.420 4.550 0.000 0.000 0.290 130 Y C 2.294 178.284 175.900 0.151 0.000 1.137 130 Y CA 1.495 59.842 58.100 0.411 0.000 1.163 130 Y CB -0.170 38.593 38.460 0.505 0.000 0.988 130 Y HN 0.019 nan 8.280 nan 0.000 0.518 131 A N 0.145 123.050 122.820 0.141 0.000 1.933 131 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 131 A C 2.221 179.640 177.584 -0.274 0.000 1.175 131 A CA 1.982 53.986 52.037 -0.054 0.000 0.628 131 A CB -0.609 18.381 19.000 -0.016 0.000 0.814 131 A HN 0.499 nan 8.150 nan 0.000 0.444 132 K N -2.112 118.037 120.400 -0.419 0.000 2.211 132 K HA -0.042 4.278 4.320 -0.000 0.000 0.201 132 K C 1.133 177.260 176.600 -0.788 0.000 1.052 132 K CA 1.001 56.861 56.287 -0.712 0.000 0.973 132 K CB -0.001 31.854 32.500 -1.076 0.000 0.766 132 K HN 0.652 nan 8.250 nan 0.000 0.466 133 H N -2.628 116.341 119.070 -0.169 0.000 3.170 133 H HA 0.225 4.781 4.556 -0.000 0.000 0.264 133 H C 1.120 176.501 175.328 0.089 0.000 1.113 133 H CA 0.656 56.721 56.048 0.028 0.000 1.194 133 H CB 1.694 31.610 29.762 0.258 0.000 1.553 133 H HN 0.341 nan 8.280 nan 0.000 0.538 134 G N -0.026 108.644 108.800 -0.216 0.000 2.659 134 G HA2 0.153 4.113 3.960 -0.000 0.000 0.197 134 G HA3 0.153 4.113 3.960 -0.000 0.000 0.197 134 G C 1.669 176.039 174.900 -0.882 0.000 1.099 134 G CA 0.574 45.320 45.100 -0.589 0.000 0.759 134 G HN 0.277 nan 8.290 nan 0.000 0.715 135 A N 1.114 123.312 122.820 -1.037 0.000 1.908 135 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 135 A C 2.579 179.970 177.584 -0.323 0.000 1.181 135 A CA 2.305 54.006 52.037 -0.560 0.000 0.627 135 A CB -1.310 17.547 19.000 -0.238 0.000 0.818 135 A HN 1.064 nan 8.150 nan 0.000 0.445 136 c N -2.863 115.497 118.600 -0.399 0.000 2.449 136 c HA 0.194 4.763 4.570 -0.000 0.000 0.283 136 c C 1.994 175.803 174.090 -0.468 0.000 1.453 136 c CA 0.293 56.391 56.329 -0.385 0.000 1.779 136 c CB -2.112 40.106 42.510 -0.487 0.000 1.779 136 c HN 0.428 nan 8.230 nan 0.000 0.546 137 F N 1.267 121.003 119.950 -0.356 0.000 2.749 137 F HA 0.373 4.900 4.527 -0.000 0.000 0.300 137 F C 2.136 177.688 175.800 -0.413 0.000 1.103 137 F CA 0.702 58.409 58.000 -0.489 0.000 1.342 137 F CB -0.356 37.904 39.000 -1.235 0.000 1.098 137 F HN 0.332 nan 8.300 nan 0.000 0.586 138 G N 0.966 109.672 108.800 -0.157 0.000 2.179 138 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 138 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 138 G C 0.256 175.263 174.900 0.179 0.000 1.010 138 G CA -0.437 44.680 45.100 0.029 0.000 0.736 138 G HN 0.323 nan 8.290 nan 0.000 0.513 139 F N 0.627 120.679 119.950 0.169 0.000 2.602 139 F HA 0.197 4.724 4.527 0.000 0.000 0.367 139 F C 1.201 177.145 175.800 0.240 0.000 1.126 139 F CA -0.173 57.922 58.000 0.158 0.000 1.321 139 F CB 0.484 39.462 39.000 -0.037 0.000 1.094 139 F HN 0.186 nan 8.300 nan 0.000 0.594 140 D N 6.115 126.751 120.400 0.394 0.000 2.371 140 D HA 0.037 4.677 4.640 -0.000 0.000 0.256 140 D C -1.419 175.057 176.300 0.293 0.000 1.193 140 D CA -2.244 51.917 54.000 0.267 0.000 0.881 140 D CB 1.052 41.965 40.800 0.188 0.000 1.143 140 D HN 0.102 nan 8.370 nan 0.000 0.473 141 P HA -0.167 nan 4.420 nan 0.000 0.218 141 P C 0.514 178.037 177.300 0.370 0.000 1.148 141 P CA 0.938 64.219 63.100 0.301 0.000 0.822 141 P CB 0.432 32.197 31.700 0.108 0.000 0.784 142 D N 0.274 120.817 120.400 0.238 0.000 2.117 142 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 142 D C 2.193 178.586 176.300 0.156 0.000 0.982 142 D CA 1.536 55.652 54.000 0.194 0.000 0.828 142 D CB -0.614 40.260 40.800 0.123 0.000 0.967 142 D HN 0.138 nan 8.370 nan 0.000 0.464 143 A N 0.212 123.111 122.820 0.132 0.000 1.930 143 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 143 A C 2.152 179.756 177.584 0.034 0.000 1.175 143 A CA 0.966 53.044 52.037 0.069 0.000 0.627 143 A CB -0.841 18.196 19.000 0.062 0.000 0.815 143 A HN 0.245 nan 8.150 nan 0.000 0.443 144 Y N -0.330 119.900 120.300 -0.117 0.000 2.089 144 Y HA -0.198 4.352 4.550 -0.000 0.000 0.282 144 Y C 1.952 177.667 175.900 -0.308 0.000 1.139 144 Y CA 1.771 59.685 58.100 -0.311 0.000 1.123 144 Y CB -0.773 37.509 38.460 -0.296 0.000 0.980 144 Y HN 0.292 nan 8.280 nan 0.000 0.493 145 F N -0.361 119.590 119.950 0.001 0.000 2.259 145 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 145 F C 2.598 178.342 175.800 -0.092 0.000 1.088 145 F CA 0.967 58.898 58.000 -0.116 0.000 1.358 145 F CB -0.847 38.153 39.000 -0.001 0.000 1.040 145 F HN 0.134 nan 8.300 nan 0.000 0.505 146 G N -0.601 108.261 108.800 0.104 0.000 2.422 146 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 146 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 146 G C 1.697 176.580 174.900 -0.028 0.000 1.146 146 G CA 1.474 46.600 45.100 0.044 0.000 0.769 146 G HN 0.256 nan 8.290 nan 0.000 0.547 147 T N 1.347 115.845 114.554 -0.094 0.000 2.777 147 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 147 T C 2.548 177.144 174.700 -0.173 0.000 1.040 147 T CA 1.256 63.264 62.100 -0.154 0.000 1.141 147 T CB -0.195 68.530 68.868 -0.237 0.000 0.868 147 T HN 0.214 nan 8.240 nan 0.000 0.444 148 M N 0.624 120.098 119.600 -0.210 0.000 2.086 148 M HA -0.095 4.385 4.480 -0.000 0.000 0.261 148 M C 2.461 178.714 176.300 -0.079 0.000 1.067 148 M CA 1.315 56.505 55.300 -0.182 0.000 1.116 148 M CB -0.758 31.731 32.600 -0.185 0.000 1.348 148 M HN 0.091 nan 8.290 nan 0.000 0.407 149 V N 0.374 120.269 119.914 -0.032 0.000 2.287 149 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 149 V C 2.444 178.535 176.094 -0.006 0.000 1.053 149 V CA 2.195 64.495 62.300 -0.001 0.000 1.027 149 V CB -0.903 30.930 31.823 0.018 0.000 0.646 149 V HN 0.486 nan 8.190 nan 0.000 0.447 150 R N -0.059 120.428 120.500 -0.022 0.000 2.073 150 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 150 R C 2.318 178.613 176.300 -0.010 0.000 1.134 150 R CA 1.708 57.799 56.100 -0.015 0.000 0.952 150 R CB -0.334 29.948 30.300 -0.030 0.000 0.850 150 R HN 0.454 nan 8.270 nan 0.000 0.433 151 L N 0.913 122.110 121.223 -0.043 0.000 2.046 151 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 151 L C 2.391 179.272 176.870 0.019 0.000 1.077 151 L CA 1.610 56.427 54.840 -0.037 0.000 0.747 151 L CB -0.684 41.315 42.059 -0.101 0.000 0.896 151 L HN 0.360 nan 8.230 nan 0.000 0.432 152 N N 0.047 118.757 118.700 0.017 0.000 2.120 152 N HA -0.246 4.494 4.740 -0.000 0.000 0.188 152 N C 2.068 177.634 175.510 0.093 0.000 1.024 152 N CA 2.058 55.145 53.050 0.061 0.000 0.852 152 N CB -0.120 38.396 38.487 0.048 0.000 1.003 152 N HN 0.342 nan 8.380 nan 0.000 0.424 153 Q N 0.668 120.509 119.800 0.069 0.000 2.084 153 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 153 Q C 2.008 178.072 176.000 0.108 0.000 0.978 153 Q CA 1.890 57.738 55.803 0.075 0.000 0.844 153 Q CB -1.052 27.714 28.738 0.047 0.000 0.898 153 Q HN 0.735 nan 8.270 nan 0.000 0.426 154 E N -0.159 120.115 120.200 0.122 0.000 2.150 154 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 154 E C 2.019 178.810 176.600 0.319 0.000 0.985 154 E CA 0.946 57.462 56.400 0.194 0.000 0.814 154 E CB -0.046 29.770 29.700 0.192 0.000 0.752 154 E HN 0.571 nan 8.360 nan 0.000 0.466 155 I N 1.482 122.230 120.570 0.296 0.000 2.286 155 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 155 I C 2.097 178.394 176.117 0.301 0.000 1.104 155 I CA 1.311 62.849 61.300 0.396 0.000 1.397 155 I CB -0.790 37.393 38.000 0.305 0.000 1.072 155 I HN 0.046 nan 8.210 nan 0.000 0.417 156 K N 0.789 121.322 120.400 0.221 0.000 2.097 156 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 156 K C 1.785 178.465 176.600 0.134 0.000 1.049 156 K CA 1.277 57.675 56.287 0.184 0.000 0.933 156 K CB -0.099 32.491 32.500 0.150 0.000 0.717 156 K HN 0.437 nan 8.250 nan 0.000 0.442 157 E N 0.881 121.149 120.200 0.112 0.000 2.427 157 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 157 E C 0.790 177.394 176.600 0.007 0.000 1.028 157 E CA 0.116 56.551 56.400 0.057 0.000 0.864 157 E CB 0.264 29.994 29.700 0.050 0.000 0.813 157 E HN 0.236 nan 8.360 nan 0.000 0.514 158 S N 0.523 116.228 115.700 0.010 0.000 2.661 158 S HA 0.093 4.563 4.470 -0.000 0.000 0.265 158 S C 1.134 175.643 174.600 -0.151 0.000 1.225 158 S CA -0.696 57.385 58.200 -0.197 0.000 0.986 158 S CB 0.997 63.934 63.200 -0.437 0.000 1.008 158 S HN -0.081 nan 8.310 nan 0.000 0.565 159 E N 0.357 120.393 120.200 -0.273 0.000 2.268 159 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 159 E C 2.163 178.733 176.600 -0.051 0.000 0.995 159 E CA 1.138 57.445 56.400 -0.155 0.000 0.836 159 E CB -0.774 28.791 29.700 -0.225 0.000 0.763 159 E HN 0.723 nan 8.360 nan 0.000 0.491 160 A N 0.943 123.730 122.820 -0.056 0.000 1.898 160 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 160 A C 2.467 180.195 177.584 0.239 0.000 1.181 160 A CA 1.672 53.757 52.037 0.078 0.000 0.620 160 A CB -0.891 18.254 19.000 0.243 0.000 0.819 160 A HN 0.327 nan 8.150 nan 0.000 0.442 161 G N -0.539 108.384 108.800 0.205 0.000 2.402 161 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 161 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 161 G C 1.763 176.772 174.900 0.182 0.000 1.162 161 G CA 1.263 46.494 45.100 0.219 0.000 0.777 161 G HN 0.452 nan 8.290 nan 0.000 0.539 162 K N 0.067 120.545 120.400 0.129 0.000 2.097 162 K HA 0.020 4.340 4.320 -0.000 0.000 0.206 162 K C 2.107 178.788 176.600 0.135 0.000 1.049 162 K CA 0.943 57.290 56.287 0.101 0.000 0.933 162 K CB -0.754 31.778 32.500 0.054 0.000 0.717 162 K HN 0.460 nan 8.250 nan 0.000 0.442 163 F N 1.373 121.340 119.950 0.029 0.000 2.102 163 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 163 F C 1.830 177.673 175.800 0.072 0.000 1.105 163 F CA 1.347 59.369 58.000 0.037 0.000 1.239 163 F CB -0.296 38.714 39.000 0.018 0.000 0.991 163 F HN -0.049 nan 8.300 nan 0.000 0.474 164 L N -0.180 121.134 121.223 0.153 0.000 2.017 164 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 164 L C 2.807 179.712 176.870 0.057 0.000 1.073 164 L CA 1.254 56.088 54.840 -0.010 0.000 0.745 164 L CB -1.311 40.720 42.059 -0.046 0.000 0.894 164 L HN 0.243 nan 8.230 nan 0.000 0.432 165 A N -0.135 122.766 122.820 0.134 0.000 1.877 165 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 165 A C 1.939 179.578 177.584 0.092 0.000 1.186 165 A CA 1.912 54.039 52.037 0.151 0.000 0.620 165 A CB -0.556 18.504 19.000 0.100 0.000 0.822 165 A HN 0.376 nan 8.150 nan 0.000 0.443 166 D N 0.095 120.499 120.400 0.007 0.000 2.263 166 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 166 D C 0.531 176.785 176.300 -0.077 0.000 0.971 166 D CA 0.799 54.780 54.000 -0.031 0.000 0.867 166 D CB -0.226 40.542 40.800 -0.053 0.000 0.929 166 D HN 0.420 nan 8.370 nan 0.000 0.492 167 N N -0.076 118.525 118.700 -0.165 0.000 2.275 167 N HA -0.046 4.694 4.740 -0.000 0.000 0.236 167 N C -0.244 175.248 175.510 -0.029 0.000 1.154 167 N CA -0.256 52.673 53.050 -0.203 0.000 0.866 167 N CB 0.451 38.617 38.487 -0.534 0.000 1.093 167 N HN 0.264 nan 8.380 nan 0.000 0.515 168 Y N 1.426 121.722 120.300 -0.007 0.000 2.802 168 Y HA 0.061 4.611 4.550 -0.000 0.000 0.333 168 Y C 1.561 177.518 175.900 0.095 0.000 1.244 168 Y CA 1.189 59.368 58.100 0.131 0.000 1.558 168 Y CB 0.067 38.654 38.460 0.212 0.000 1.233 168 Y HN 0.431 nan 8.280 nan 0.000 0.547 169 G N 3.926 112.538 108.800 -0.313 0.000 2.179 169 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 169 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 169 G C 0.172 174.997 174.900 -0.125 0.000 0.977 169 G CA 0.297 45.222 45.100 -0.292 0.000 0.641 169 G HN 0.576 nan 8.290 nan 0.000 0.533 170 K N 0.104 120.448 120.400 -0.093 0.000 2.168 170 K HA 0.599 4.919 4.320 -0.000 0.000 0.239 170 K C -0.174 176.366 176.600 -0.099 0.000 0.999 170 K CA -0.454 55.782 56.287 -0.085 0.000 0.900 170 K CB 1.058 33.502 32.500 -0.093 0.000 1.111 170 K HN 0.049 nan 8.250 nan 0.000 0.452 171 T N 1.553 116.052 114.554 -0.092 0.000 2.806 171 T HA 0.325 4.675 4.350 -0.000 0.000 0.290 171 T C -0.227 174.372 174.700 -0.168 0.000 0.966 171 T CA -0.713 61.318 62.100 -0.114 0.000 1.060 171 T CB 0.712 69.542 68.868 -0.064 0.000 0.927 171 T HN 0.415 nan 8.240 nan 0.000 0.485 172 V N 0.858 120.590 119.914 -0.303 0.000 3.046 172 V HA 0.947 5.067 4.120 -0.000 0.000 0.316 172 V C -0.072 175.820 176.094 -0.336 0.000 1.104 172 V CA -1.191 60.958 62.300 -0.252 0.000 1.006 172 V CB 1.983 33.702 31.823 -0.174 0.000 1.058 172 V HN 0.878 nan 8.190 nan 0.000 0.440 173 S N 1.005 116.643 115.700 -0.104 0.000 2.608 173 S HA 0.573 5.043 4.470 -0.000 0.000 0.291 173 S C 0.616 175.238 174.600 0.037 0.000 1.146 173 S CA -0.466 57.703 58.200 -0.052 0.000 1.043 173 S CB 1.844 65.057 63.200 0.021 0.000 1.037 173 S HN 0.971 nan 8.310 nan 0.000 0.520 174 R N 1.382 121.978 120.500 0.160 0.000 2.120 174 R HA -0.011 4.329 4.340 -0.000 0.000 0.234 174 R C 2.285 178.697 176.300 0.186 0.000 1.123 174 R CA 1.709 57.986 56.100 0.296 0.000 0.975 174 R CB -0.780 29.674 30.300 0.257 0.000 0.866 174 R HN 0.852 nan 8.270 nan 0.000 0.446 175 R N 0.127 120.689 120.500 0.103 0.000 2.083 175 R HA -0.147 4.192 4.340 -0.000 0.000 0.237 175 R C 0.945 177.249 176.300 0.007 0.000 1.137 175 R CA 2.170 58.301 56.100 0.053 0.000 0.951 175 R CB -0.340 29.983 30.300 0.039 0.000 0.851 175 R HN 0.261 nan 8.270 nan 0.000 0.434 176 D N -0.323 120.081 120.400 0.006 0.000 2.183 176 D HA -0.141 4.499 4.640 -0.000 0.000 0.203 176 D C 1.580 177.581 176.300 -0.499 0.000 0.969 176 D CA 0.785 54.731 54.000 -0.089 0.000 0.842 176 D CB -0.281 40.595 40.800 0.127 0.000 0.957 176 D HN 0.230 nan 8.370 nan 0.000 0.484 177 F N 2.190 121.810 119.950 -0.551 0.000 2.102 177 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 177 F C 1.655 177.229 175.800 -0.376 0.000 1.105 177 F CA 1.347 58.890 58.000 -0.761 0.000 1.239 177 F CB 0.012 38.950 39.000 -0.103 0.000 0.991 177 F HN -0.240 nan 8.300 nan 0.000 0.474 178 D N 0.652 120.993 120.400 -0.099 0.000 2.144 178 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 178 D C 2.395 178.603 176.300 -0.153 0.000 0.984 178 D CA 1.479 55.431 54.000 -0.080 0.000 0.834 178 D CB -0.720 40.106 40.800 0.042 0.000 0.955 178 D HN 0.399 nan 8.370 nan 0.000 0.465 179 A N 0.894 123.603 122.820 -0.185 0.000 1.933 179 A HA -0.047 4.272 4.320 -0.000 0.000 0.218 179 A C 2.295 179.744 177.584 -0.225 0.000 1.175 179 A CA 2.185 54.127 52.037 -0.159 0.000 0.628 179 A CB -0.671 18.255 19.000 -0.124 0.000 0.814 179 A HN 0.240 nan 8.150 nan 0.000 0.444 180 A N -1.313 121.271 122.820 -0.394 0.000 1.873 180 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 180 A C 2.056 179.435 177.584 -0.341 0.000 1.186 180 A CA 1.512 53.320 52.037 -0.382 0.000 0.616 180 A CB -0.727 17.934 19.000 -0.564 0.000 0.823 180 A HN 0.598 nan 8.150 nan 0.000 0.442 181 F N 0.949 120.571 119.950 -0.547 0.000 2.134 181 F HA -0.103 4.424 4.527 0.000 0.000 0.299 181 F C 2.550 178.234 175.800 -0.195 0.000 1.097 181 F CA 1.314 59.099 58.000 -0.357 0.000 1.264 181 F CB -0.313 38.435 39.000 -0.420 0.000 1.001 181 F HN 0.244 nan 8.300 nan 0.000 0.479 182 A N -0.151 122.647 122.820 -0.035 0.000 1.972 182 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 182 A C 2.263 179.758 177.584 -0.149 0.000 1.169 182 A CA 1.751 53.762 52.037 -0.044 0.000 0.635 182 A CB -0.821 18.173 19.000 -0.010 0.000 0.810 182 A HN 0.467 nan 8.150 nan 0.000 0.446 183 K N -0.283 119.995 120.400 -0.203 0.000 2.063 183 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 183 K C 2.012 178.420 176.600 -0.319 0.000 1.048 183 K CA 1.755 57.913 56.287 -0.215 0.000 0.928 183 K CB -0.136 32.245 32.500 -0.198 0.000 0.713 183 K HN 0.437 nan 8.250 nan 0.000 0.442 184 S N -0.875 114.513 115.700 -0.519 0.000 2.421 184 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 184 S C 0.825 174.864 174.600 -0.935 0.000 1.035 184 S CA 0.393 58.073 58.200 -0.868 0.000 0.953 184 S CB 0.034 62.377 63.200 -1.429 0.000 0.810 184 S HN 0.452 nan 8.310 nan 0.000 0.497 185 W N 1.226 122.308 121.300 -0.364 0.000 2.714 185 W HA 0.491 5.151 4.660 0.000 0.000 0.353 185 W C 0.643 177.093 176.519 -0.116 0.000 0.999 185 W CA 0.156 57.345 57.345 -0.259 0.000 1.629 185 W CB -0.130 29.024 29.460 -0.511 0.000 1.106 185 W HN 0.308 nan 8.180 nan 0.000 0.545 186 G N 0.798 109.624 108.800 0.045 0.000 2.784 186 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 186 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 186 G C 0.230 175.181 174.900 0.086 0.000 1.156 186 G CA -0.087 45.055 45.100 0.070 0.000 0.757 186 G HN -0.137 nan 8.290 nan 0.000 0.642 187 K N 0.661 121.095 120.400 0.056 0.000 2.103 187 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 187 K C 2.532 179.174 176.600 0.070 0.000 1.048 187 K CA 2.331 58.651 56.287 0.055 0.000 0.930 187 K CB -0.353 32.166 32.500 0.030 0.000 0.716 187 K HN 0.935 nan 8.250 nan 0.000 0.444 188 E N 0.060 120.305 120.200 0.075 0.000 2.478 188 E HA -0.096 4.254 4.350 -0.000 0.000 0.198 188 E C 0.774 177.432 176.600 0.097 0.000 1.046 188 E CA 0.937 57.383 56.400 0.075 0.000 0.870 188 E CB -0.500 29.244 29.700 0.072 0.000 0.818 188 E HN 0.488 nan 8.360 nan 0.000 0.527 189 N N 0.461 119.239 118.700 0.129 0.000 2.236 189 N HA 0.053 4.793 4.740 -0.000 0.000 0.196 189 N C 1.443 177.008 175.510 0.092 0.000 1.114 189 N CA 0.152 53.286 53.050 0.141 0.000 0.859 189 N CB 0.782 39.370 38.487 0.168 0.000 0.982 189 N HN 0.010 nan 8.380 nan 0.000 0.493 190 V N 1.179 121.145 119.914 0.087 0.000 2.490 190 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 190 V C 2.111 178.133 176.094 -0.121 0.000 1.061 190 V CA 1.462 63.743 62.300 -0.031 0.000 1.064 190 V CB -0.402 31.439 31.823 0.029 0.000 0.670 190 V HN 0.208 nan 8.190 nan 0.000 0.461 191 K N -0.077 120.297 120.400 -0.044 0.000 2.504 191 K HA 0.153 4.473 4.320 -0.000 0.000 0.195 191 K C 2.014 178.586 176.600 -0.046 0.000 1.036 191 K CA 0.777 57.042 56.287 -0.037 0.000 0.984 191 K CB -0.618 31.880 32.500 -0.003 0.000 0.788 191 K HN 0.687 nan 8.250 nan 0.000 0.488 192 A N 0.376 123.150 122.820 -0.076 0.000 2.208 192 A HA 0.166 4.486 4.320 -0.000 0.000 0.209 192 A C 0.862 178.378 177.584 -0.112 0.000 1.161 192 A CA 0.281 52.297 52.037 -0.035 0.000 0.782 192 A CB 0.044 19.075 19.000 0.052 0.000 0.816 192 A HN 0.213 nan 8.150 nan 0.000 0.477 193 V N 0.582 120.359 119.914 -0.227 0.000 2.435 193 V HA 0.343 4.463 4.120 -0.000 0.000 0.290 193 V C -0.052 175.971 176.094 -0.118 0.000 1.030 193 V CA -0.750 61.415 62.300 -0.226 0.000 0.881 193 V CB 1.533 33.115 31.823 -0.402 0.000 0.983 193 V HN 0.380 nan 8.190 nan 0.000 0.445 194 K N 5.177 125.529 120.400 -0.080 0.000 2.323 194 K HA 0.679 4.999 4.320 -0.000 0.000 0.259 194 K C -1.438 175.090 176.600 -0.120 0.000 0.947 194 K CA -0.620 55.633 56.287 -0.058 0.000 0.819 194 K CB 1.317 33.826 32.500 0.016 0.000 1.109 194 K HN 0.631 nan 8.250 nan 0.000 0.429 195 L N 3.010 124.117 121.223 -0.195 0.000 2.325 195 L HA 0.452 4.792 4.340 -0.000 0.000 0.278 195 L C -0.258 176.468 176.870 -0.240 0.000 1.023 195 L CA -0.843 53.816 54.840 -0.302 0.000 0.811 195 L CB 2.101 43.820 42.059 -0.567 0.000 1.249 195 L HN 0.679 nan 8.230 nan 0.000 0.431 196 T N 0.909 115.344 114.554 -0.197 0.000 2.829 196 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 196 T C -0.620 173.968 174.700 -0.185 0.000 0.999 196 T CA -0.324 61.692 62.100 -0.140 0.000 0.983 196 T CB 1.497 70.346 68.868 -0.031 0.000 0.968 196 T HN 0.538 nan 8.240 nan 0.000 0.446 197 c N 1.944 120.419 118.600 -0.207 0.000 3.044 197 c HA 0.855 5.425 4.570 -0.000 0.000 0.315 197 c C -0.449 173.462 174.090 -0.299 0.000 1.320 197 c CA -0.686 55.486 56.329 -0.261 0.000 1.582 197 c CB 2.136 44.482 42.510 -0.273 0.000 2.039 197 c HN 0.902 nan 8.230 nan 0.000 0.466 198 Q N 0.006 119.469 119.800 -0.561 0.000 2.421 198 Q HA 0.639 4.979 4.340 -0.000 0.000 0.280 198 Q C -0.163 175.389 176.000 -0.747 0.000 1.085 198 Q CA 1.021 56.462 55.803 -0.604 0.000 0.807 198 Q CB 1.740 30.103 28.738 -0.625 0.000 1.405 198 Q HN 1.727 nan 8.270 nan 0.000 0.419 199 G N 2.231 110.840 108.800 -0.317 0.000 2.828 199 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.463 199 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.463 199 G C -0.996 173.884 174.900 -0.032 0.000 1.394 199 G CA -0.227 44.821 45.100 -0.087 0.000 0.862 199 G HN 0.889 nan 8.290 nan 0.000 0.540 200 N N 0.716 119.442 118.700 0.045 0.000 2.572 200 N HA 0.545 5.285 4.740 -0.000 0.000 0.287 200 N C -1.699 173.851 175.510 0.067 0.000 1.136 200 N CA -0.588 52.487 53.050 0.042 0.000 0.900 200 N CB 1.279 39.777 38.487 0.017 0.000 1.484 200 N HN 0.772 nan 8.380 nan 0.000 0.526 201 P HA 0.247 nan 4.420 nan 0.000 0.267 201 P C -0.604 176.773 177.300 0.128 0.000 1.200 201 P CA -0.461 62.695 63.100 0.094 0.000 0.772 201 P CB 0.625 32.381 31.700 0.093 0.000 0.855 202 A N 2.888 125.766 122.820 0.097 0.000 2.477 202 A HA 0.418 4.738 4.320 -0.000 0.000 0.246 202 A C -0.224 177.469 177.584 0.182 0.000 1.078 202 A CA -0.255 51.812 52.037 0.050 0.000 0.770 202 A CB -0.460 18.564 19.000 0.040 0.000 1.011 202 A HN 0.626 nan 8.150 nan 0.000 0.494 203 Y N 0.433 120.798 120.300 0.108 0.000 2.477 203 Y HA 0.629 5.179 4.550 0.000 0.000 0.347 203 Y C -0.706 175.270 175.900 0.126 0.000 0.981 203 Y CA -1.838 56.355 58.100 0.154 0.000 1.033 203 Y CB 0.872 39.410 38.460 0.129 0.000 1.245 203 Y HN 0.552 nan 8.280 nan 0.000 0.455 204 L N 3.201 124.620 121.223 0.326 0.000 2.499 204 L HA 0.277 4.616 4.340 -0.000 0.000 0.273 204 L C 0.929 178.011 176.870 0.354 0.000 1.195 204 L CA 1.437 56.364 54.840 0.144 0.000 0.882 204 L CB 0.879 42.953 42.059 0.025 0.000 1.133 204 L HN 1.092 nan 8.230 nan 0.000 0.483 205 T N 0.227 114.899 114.554 0.196 0.000 2.980 205 T HA 0.328 4.678 4.350 -0.000 0.000 0.252 205 T C 0.382 175.246 174.700 0.273 0.000 0.962 205 T CA 0.028 62.305 62.100 0.295 0.000 0.932 205 T CB 0.078 69.060 68.868 0.189 0.000 1.188 205 T HN 0.587 nan 8.240 nan 0.000 0.500 206 E N -0.194 120.097 120.200 0.151 0.000 2.390 206 E HA 0.587 4.937 4.350 -0.000 0.000 0.280 206 E C -2.031 174.589 176.600 0.034 0.000 0.992 206 E CA -0.895 55.588 56.400 0.139 0.000 0.790 206 E CB 2.146 31.942 29.700 0.160 0.000 1.248 206 E HN 0.327 nan 8.360 nan 0.000 0.447 207 I N 3.000 123.603 120.570 0.054 0.000 2.447 207 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 207 I C -0.685 175.425 176.117 -0.011 0.000 1.023 207 I CA -0.604 60.697 61.300 0.002 0.000 1.083 207 I CB 1.902 39.951 38.000 0.082 0.000 1.245 207 I HN 0.390 nan 8.210 nan 0.000 0.434 208 Q N 6.542 126.316 119.800 -0.043 0.000 2.322 208 Q HA 0.651 4.991 4.340 -0.000 0.000 0.265 208 Q C -1.081 174.891 176.000 -0.046 0.000 0.985 208 Q CA -0.545 55.215 55.803 -0.072 0.000 0.849 208 Q CB 3.055 31.773 28.738 -0.034 0.000 1.274 208 Q HN 0.556 nan 8.270 nan 0.000 0.449 209 I N 1.412 121.961 120.570 -0.035 0.000 2.418 209 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 209 I C -0.346 175.819 176.117 0.080 0.000 1.008 209 I CA -0.642 60.675 61.300 0.027 0.000 1.104 209 I CB 2.101 40.160 38.000 0.099 0.000 1.264 209 I HN 0.430 nan 8.210 nan 0.000 0.438 210 S N 6.971 122.745 115.700 0.122 0.000 2.465 210 S HA 0.560 5.030 4.470 -0.000 0.000 0.279 210 S C -0.178 174.541 174.600 0.198 0.000 1.201 210 S CA -0.320 57.969 58.200 0.148 0.000 1.053 210 S CB 0.347 63.626 63.200 0.133 0.000 0.953 210 S HN 0.328 nan 8.310 nan 0.000 0.488 211 I N 3.049 123.698 120.570 0.131 0.000 2.474 211 I HA 0.326 4.496 4.170 -0.000 0.000 0.294 211 I C 0.010 176.173 176.117 0.076 0.000 1.005 211 I CA -0.952 60.361 61.300 0.023 0.000 1.113 211 I CB 1.691 39.650 38.000 -0.069 0.000 1.289 211 I HN 0.342 nan 8.210 nan 0.000 0.436 212 K N 3.546 123.948 120.400 0.003 0.000 2.451 212 K HA 0.151 4.471 4.320 -0.000 0.000 0.280 212 K C 0.981 177.646 176.600 0.109 0.000 1.020 212 K CA -0.018 56.294 56.287 0.041 0.000 1.008 212 K CB 0.914 33.406 32.500 -0.014 0.000 0.917 212 K HN 0.784 nan 8.250 nan 0.000 0.478 213 A N 2.870 125.781 122.820 0.151 0.000 1.972 213 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 213 A C 1.813 179.466 177.584 0.116 0.000 1.169 213 A CA 2.038 54.221 52.037 0.244 0.000 0.635 213 A CB -0.371 18.608 19.000 -0.034 0.000 0.810 213 A HN 0.931 nan 8.150 nan 0.000 0.446 214 D N -0.487 119.923 120.400 0.018 0.000 2.264 214 D HA 0.058 4.698 4.640 -0.000 0.000 0.208 214 D C 1.467 177.755 176.300 -0.020 0.000 0.966 214 D CA 1.251 55.244 54.000 -0.013 0.000 0.864 214 D CB -0.087 40.696 40.800 -0.027 0.000 0.933 214 D HN 0.346 nan 8.370 nan 0.000 0.499 215 A N -0.665 122.135 122.820 -0.033 0.000 2.390 215 A HA 0.220 4.540 4.320 -0.000 0.000 0.232 215 A C 1.675 179.193 177.584 -0.110 0.000 1.233 215 A CA -0.316 51.671 52.037 -0.082 0.000 0.907 215 A CB -0.265 18.654 19.000 -0.134 0.000 0.967 215 A HN 0.256 nan 8.150 nan 0.000 0.512 216 I N 0.510 121.033 120.570 -0.079 0.000 2.423 216 I HA -0.176 3.994 4.170 -0.000 0.000 0.254 216 I C 0.972 176.982 176.117 -0.178 0.000 1.151 216 I CA 1.313 62.508 61.300 -0.174 0.000 1.421 216 I CB -0.101 37.729 38.000 -0.283 0.000 1.079 216 I HN 0.266 nan 8.210 nan 0.000 0.431 217 N N 0.669 119.300 118.700 -0.113 0.000 2.314 217 N HA 0.262 5.002 4.740 -0.000 0.000 0.200 217 N C 0.032 175.498 175.510 -0.073 0.000 1.135 217 N CA 0.474 53.469 53.050 -0.092 0.000 0.835 217 N CB 0.316 38.767 38.487 -0.059 0.000 0.989 217 N HN 0.315 nan 8.380 nan 0.000 0.478 218 A N 0.959 123.729 122.820 -0.084 0.000 2.386 218 A HA 0.720 5.040 4.320 -0.000 0.000 0.308 218 A C -2.559 174.982 177.584 -0.072 0.000 1.128 218 A CA -1.507 50.492 52.037 -0.064 0.000 0.789 218 A CB 0.857 19.823 19.000 -0.057 0.000 1.325 218 A HN -0.129 nan 8.150 nan 0.000 0.437 219 P HA 0.231 nan 4.420 nan 0.000 0.269 219 P C -0.653 176.629 177.300 -0.029 0.000 1.209 219 P CA 0.036 63.128 63.100 -0.013 0.000 0.776 219 P CB 0.282 31.995 31.700 0.021 0.000 0.876 220 L N 1.979 123.188 121.223 -0.024 0.000 2.485 220 L HA 0.229 4.569 4.340 -0.000 0.000 0.275 220 L C 0.987 177.939 176.870 0.136 0.000 1.207 220 L CA 0.736 55.501 54.840 -0.125 0.000 0.855 220 L CB 0.082 41.993 42.059 -0.246 0.000 1.114 220 L HN 0.572 nan 8.230 nan 0.000 0.485 221 S N 1.120 116.836 115.700 0.028 0.000 2.705 221 S HA 0.583 5.053 4.470 -0.000 0.000 0.280 221 S C 0.304 175.110 174.600 0.342 0.000 1.174 221 S CA -0.252 58.117 58.200 0.281 0.000 0.823 221 S CB 1.535 64.810 63.200 0.126 0.000 1.162 221 S HN 0.582 nan 8.310 nan 0.000 0.487 222 A N 0.245 123.309 122.820 0.407 0.000 2.248 222 A HA 0.094 4.414 4.320 -0.000 0.000 0.210 222 A C 1.607 179.341 177.584 0.251 0.000 1.174 222 A CA 1.212 53.485 52.037 0.394 0.000 0.750 222 A CB -1.363 17.794 19.000 0.262 0.000 0.780 222 A HN 0.889 nan 8.150 nan 0.000 0.478 223 N N -1.183 117.590 118.700 0.122 0.000 2.205 223 N HA 0.041 4.781 4.740 -0.000 0.000 0.201 223 N C 1.163 176.639 175.510 -0.057 0.000 1.128 223 N CA 0.765 53.844 53.050 0.049 0.000 0.867 223 N CB 0.075 38.579 38.487 0.027 0.000 0.996 223 N HN 0.475 nan 8.380 nan 0.000 0.503 224 S N -0.362 115.197 115.700 -0.234 0.000 2.501 224 S HA 0.363 4.833 4.470 -0.000 0.000 0.220 224 S C -0.034 174.204 174.600 -0.604 0.000 0.997 224 S CA 0.063 57.949 58.200 -0.523 0.000 0.919 224 S CB -0.103 62.575 63.200 -0.870 0.000 0.778 224 S HN 0.517 nan 8.310 nan 0.000 0.523 225 F N 0.902 120.834 119.950 -0.031 0.000 2.408 225 F HA 0.619 5.146 4.527 -0.000 0.000 0.325 225 F C 0.005 175.821 175.800 0.028 0.000 1.082 225 F CA -1.115 56.884 58.000 -0.002 0.000 1.032 225 F CB 0.655 39.671 39.000 0.027 0.000 1.259 225 F HN -0.161 nan 8.300 nan 0.000 0.503 226 L N 2.932 124.300 121.223 0.241 0.000 2.410 226 L HA 0.447 4.787 4.340 -0.000 0.000 0.270 226 L C -2.447 174.501 176.870 0.130 0.000 0.983 226 L CA -2.119 52.810 54.840 0.147 0.000 0.822 226 L CB 2.523 44.647 42.059 0.108 0.000 1.285 226 L HN 0.318 nan 8.230 nan 0.000 0.409 227 P HA 0.130 nan 4.420 nan 0.000 0.272 227 P C -1.707 175.623 177.300 0.049 0.000 1.223 227 P CA -0.325 62.811 63.100 0.061 0.000 0.784 227 P CB 1.297 33.025 31.700 0.046 0.000 0.923 228 Q N 1.267 121.085 119.800 0.030 0.000 2.416 228 Q HA 0.536 4.876 4.340 -0.000 0.000 0.281 228 Q C -2.582 173.395 176.000 -0.038 0.000 1.067 228 Q CA -1.892 53.928 55.803 0.028 0.000 0.809 228 Q CB -0.121 28.666 28.738 0.083 0.000 1.418 228 Q HN 0.066 nan 8.270 nan 0.000 0.411 229 P HA -0.040 nan 4.420 nan 0.000 0.226 229 P C -0.876 176.149 177.300 -0.459 0.000 1.153 229 P CA 0.891 63.788 63.100 -0.339 0.000 0.777 229 P CB 0.098 31.507 31.700 -0.484 0.000 0.794 230 H N -1.722 117.353 119.070 0.007 0.000 2.638 230 H HA 0.232 4.788 4.556 -0.001 0.000 0.303 230 H C -1.853 173.460 175.328 -0.024 0.000 1.034 230 H CA -2.052 53.993 56.048 -0.004 0.000 1.225 230 H CB 0.983 30.748 29.762 0.005 0.000 1.394 230 H HN -0.056 nan 8.280 nan 0.000 0.477 231 P HA 0.021 nan 4.420 nan 0.000 0.221 231 P C 0.497 177.779 177.300 -0.030 0.000 1.150 231 P CA 1.275 64.373 63.100 -0.003 0.000 0.800 231 P CB 0.615 32.310 31.700 -0.008 0.000 0.787 232 G N 0.106 108.907 108.800 0.002 0.000 2.422 232 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.607 232 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.607 232 G C -0.621 174.244 174.900 -0.058 0.000 1.270 232 G CA -0.053 45.019 45.100 -0.047 0.000 0.992 232 G HN 0.237 nan 8.290 nan 0.000 0.499 233 N N -0.732 117.912 118.700 -0.093 0.000 2.275 233 N HA 0.190 4.930 4.740 -0.000 0.000 0.236 233 N C 1.303 176.746 175.510 -0.113 0.000 1.154 233 N CA 0.877 53.878 53.050 -0.082 0.000 0.866 233 N CB -0.283 38.160 38.487 -0.075 0.000 1.093 233 N HN 0.536 nan 8.380 nan 0.000 0.515 234 c N -0.461 118.038 118.600 -0.170 0.000 2.495 234 c HA 0.483 5.053 4.570 -0.000 0.000 0.275 234 c C 1.570 175.650 174.090 -0.016 0.000 1.392 234 c CA 0.806 57.017 56.329 -0.196 0.000 1.766 234 c CB -1.394 40.775 42.510 -0.567 0.000 1.933 234 c HN 0.777 nan 8.230 nan 0.000 0.519 235 G N 0.582 109.383 108.800 0.001 0.000 2.693 235 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.226 235 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.226 235 G C 0.447 175.422 174.900 0.125 0.000 1.354 235 G CA 0.163 45.297 45.100 0.057 0.000 0.873 235 G HN 0.347 nan 8.290 nan 0.000 0.562 236 K N 0.036 120.501 120.400 0.109 0.000 2.148 236 K HA 0.120 4.439 4.320 -0.000 0.000 0.204 236 K C 1.403 178.087 176.600 0.139 0.000 1.050 236 K CA 1.798 58.152 56.287 0.112 0.000 0.942 236 K CB -0.181 32.360 32.500 0.067 0.000 0.724 236 K HN 1.005 nan 8.250 nan 0.000 0.446 237 T N -1.381 113.267 114.554 0.156 0.000 2.883 237 T HA 0.603 4.953 4.350 -0.000 0.000 0.301 237 T C -0.797 174.025 174.700 0.204 0.000 1.158 237 T CA -1.107 61.034 62.100 0.067 0.000 1.007 237 T CB 1.520 70.386 68.868 -0.002 0.000 1.186 237 T HN 0.106 nan 8.240 nan 0.000 0.499 238 F N -1.318 118.648 119.950 0.026 0.000 2.741 238 F HA 0.758 5.285 4.527 0.000 0.000 0.311 238 F C -1.754 174.068 175.800 0.038 0.000 1.149 238 F CA -1.628 56.386 58.000 0.023 0.000 0.930 238 F CB 0.613 39.608 39.000 -0.010 0.000 1.312 238 F HN 0.505 nan 8.300 nan 0.000 0.450 239 V N 2.999 123.058 119.914 0.242 0.000 2.481 239 V HA 0.334 4.454 4.120 -0.000 0.000 0.286 239 V C 0.067 176.287 176.094 0.211 0.000 1.042 239 V CA -0.675 61.710 62.300 0.141 0.000 0.928 239 V CB 1.548 33.459 31.823 0.148 0.000 0.986 239 V HN 0.545 nan 8.190 nan 0.000 0.462 240 I N 3.363 123.976 120.570 0.071 0.000 2.243 240 I HA 0.149 4.319 4.170 -0.000 0.000 0.297 240 I C 0.506 176.755 176.117 0.219 0.000 1.161 240 I CA -0.154 61.186 61.300 0.067 0.000 1.298 240 I CB -0.286 37.671 38.000 -0.071 0.000 1.475 240 I HN 0.721 nan 8.210 nan 0.000 0.561 241 D N 5.846 126.476 120.400 0.382 0.000 2.583 241 D HA -0.037 4.603 4.640 -0.000 0.000 0.232 241 D C 0.209 176.540 176.300 0.052 0.000 1.128 241 D CA 0.776 54.884 54.000 0.180 0.000 0.859 241 D CB 0.849 41.727 40.800 0.131 0.000 1.169 241 D HN 0.344 nan 8.370 nan 0.000 0.481 242 K N 1.746 121.990 120.400 -0.259 0.000 2.090 242 K HA 0.596 4.915 4.320 -0.000 0.000 0.249 242 K C -0.174 176.271 176.600 -0.258 0.000 0.995 242 K CA -1.121 54.884 56.287 -0.471 0.000 0.914 242 K CB 1.281 33.452 32.500 -0.549 0.000 1.057 242 K HN 0.541 nan 8.250 nan 0.000 0.462 243 A N 0.738 123.448 122.820 -0.183 0.000 2.483 243 A HA 0.468 4.788 4.320 -0.000 0.000 0.238 243 A C 0.441 177.932 177.584 -0.155 0.000 1.070 243 A CA 0.864 52.756 52.037 -0.241 0.000 0.770 243 A CB -0.492 18.427 19.000 -0.136 0.000 1.008 243 A HN 0.796 nan 8.150 nan 0.000 0.497 244 G N 0.172 108.847 108.800 -0.208 0.000 2.784 244 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.686 244 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.686 244 G C -0.520 174.324 174.900 -0.094 0.000 1.156 244 G CA -0.389 44.570 45.100 -0.236 0.000 0.757 244 G HN 0.829 nan 8.290 nan 0.000 0.642 245 Y N 0.000 120.171 120.300 -0.215 0.000 2.660 245 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 245 Y CA 0.000 57.951 58.100 -0.248 0.000 1.940 245 Y CB 0.000 38.155 38.460 -0.508 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758