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 2w8g_1_B DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.978 176.000 -0.036 0.000 1.003 1 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 1 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 2 A N 1.958 124.762 122.820 -0.027 0.000 1.903 2 A HA -0.252 4.069 4.320 0.001 0.000 0.219 2 A C 1.894 179.459 177.584 -0.032 0.000 1.191 2 A CA 2.282 54.302 52.037 -0.028 0.000 0.638 2 A CB -1.247 17.739 19.000 -0.023 0.000 0.823 2 A HN 0.576 nan 8.150 nan 0.000 0.451 3 N N -0.812 117.874 118.700 -0.023 0.000 2.142 3 N HA -0.101 4.640 4.740 0.001 0.000 0.186 3 N C 1.623 177.107 175.510 -0.042 0.000 1.023 3 N CA 1.177 54.226 53.050 -0.002 0.000 0.852 3 N CB -0.192 38.308 38.487 0.021 0.000 0.998 3 N HN 0.408 nan 8.380 nan 0.000 0.424 4 L N 0.855 122.013 121.223 -0.108 0.000 2.093 4 L HA 0.022 4.363 4.340 0.001 0.000 0.208 4 L C 1.932 178.635 176.870 -0.278 0.000 1.085 4 L CA 1.393 56.086 54.840 -0.244 0.000 0.755 4 L CB -0.374 41.569 42.059 -0.193 0.000 0.904 4 L HN 0.211 nan 8.230 nan 0.000 0.435 5 M N -0.987 118.518 119.600 -0.159 0.000 2.108 5 M HA -0.247 4.233 4.480 0.001 0.000 0.261 5 M C 2.481 178.702 176.300 -0.132 0.000 1.066 5 M CA 1.913 57.136 55.300 -0.129 0.000 1.107 5 M CB -0.303 32.255 32.600 -0.070 0.000 1.356 5 M HN 0.218 nan 8.290 nan 0.000 0.406 6 R N 0.312 120.759 120.500 -0.088 0.000 2.073 6 R HA -0.179 4.161 4.340 0.001 0.000 0.234 6 R C 2.087 178.356 176.300 -0.052 0.000 1.134 6 R CA 1.379 57.464 56.100 -0.026 0.000 0.952 6 R CB -0.375 29.948 30.300 0.038 0.000 0.850 6 R HN 0.225 nan 8.270 nan 0.000 0.433 7 L N 1.552 122.648 121.223 -0.211 0.000 1.970 7 L HA -0.212 4.129 4.340 0.001 0.000 0.212 7 L C 1.840 178.276 176.870 -0.723 0.000 1.071 7 L CA 1.974 56.364 54.840 -0.749 0.000 0.751 7 L CB -0.471 40.847 42.059 -1.235 0.000 0.889 7 L HN 0.100 nan 8.230 nan 0.000 0.432 8 K N -1.149 118.845 120.400 -0.676 0.000 2.063 8 K HA -0.187 4.134 4.320 0.001 0.000 0.208 8 K C 2.341 178.742 176.600 -0.331 0.000 1.048 8 K CA 1.591 57.524 56.287 -0.590 0.000 0.928 8 K CB -0.446 31.880 32.500 -0.291 0.000 0.713 8 K HN 0.419 nan 8.250 nan 0.000 0.442 9 S N 1.221 116.810 115.700 -0.185 0.000 2.359 9 S HA -0.199 4.272 4.470 0.001 0.000 0.224 9 S C 1.495 176.039 174.600 -0.094 0.000 1.035 9 S CA 1.812 59.968 58.200 -0.074 0.000 1.018 9 S CB -0.289 62.882 63.200 -0.048 0.000 0.876 9 S HN 0.193 nan 8.310 nan 0.000 0.448 10 D N 1.038 121.352 120.400 -0.142 0.000 2.117 10 D HA -0.036 4.605 4.640 0.001 0.000 0.197 10 D C 1.949 178.156 176.300 -0.154 0.000 0.987 10 D CA 1.030 54.972 54.000 -0.096 0.000 0.829 10 D CB -0.374 40.410 40.800 -0.028 0.000 0.961 10 D HN 0.398 nan 8.370 nan 0.000 0.460 11 L N -0.910 120.096 121.223 -0.362 0.000 2.109 11 L HA -0.089 4.252 4.340 0.001 0.000 0.207 11 L C 1.707 178.406 176.870 -0.285 0.000 1.086 11 L CA 0.789 55.356 54.840 -0.455 0.000 0.760 11 L CB -0.133 41.371 42.059 -0.925 0.000 0.910 11 L HN 0.003 nan 8.230 nan 0.000 0.437 12 F N -1.296 118.654 119.950 0.001 0.000 2.712 12 F HA 0.114 4.642 4.527 0.001 0.000 0.297 12 F C 1.797 177.613 175.800 0.026 0.000 1.114 12 F CA 0.021 58.039 58.000 0.029 0.000 1.305 12 F CB -0.437 38.578 39.000 0.024 0.000 1.086 12 F HN 0.033 nan 8.300 nan 0.000 0.599 13 N N -0.390 118.407 118.700 0.162 0.000 2.282 13 N HA 0.096 4.837 4.740 0.001 0.000 0.185 13 N C 1.424 176.977 175.510 0.071 0.000 1.099 13 N CA -0.067 53.045 53.050 0.104 0.000 0.878 13 N CB 0.284 38.815 38.487 0.074 0.000 0.993 13 N HN 0.066 nan 8.380 nan 0.000 0.481 14 R N 0.647 121.183 120.500 0.059 0.000 2.317 14 R HA 0.147 4.487 4.340 0.001 0.000 0.208 14 R C -0.186 176.149 176.300 0.058 0.000 0.914 14 R CA 0.223 56.351 56.100 0.046 0.000 1.060 14 R CB 0.306 30.625 30.300 0.031 0.000 1.015 14 R HN 0.144 nan 8.270 nan 0.000 0.498 15 S N -0.706 115.042 115.700 0.079 0.000 2.595 15 S HA 0.478 4.949 4.470 0.001 0.000 0.270 15 S C -2.992 171.673 174.600 0.109 0.000 1.145 15 S CA -1.468 56.783 58.200 0.085 0.000 0.825 15 S CB 1.843 65.095 63.200 0.085 0.000 1.107 15 S HN -0.198 nan 8.310 nan 0.000 0.461 16 P HA 0.372 nan 4.420 nan 0.000 0.275 16 P C -0.333 177.054 177.300 0.146 0.000 1.266 16 P CA -0.829 62.335 63.100 0.107 0.000 0.793 16 P CB 0.324 32.072 31.700 0.079 0.000 1.074 17 M N 0.562 120.254 119.600 0.154 0.000 2.226 17 M HA 0.147 4.628 4.480 0.001 0.000 0.324 17 M C -0.331 176.099 176.300 0.215 0.000 1.112 17 M CA -0.539 54.888 55.300 0.213 0.000 1.176 17 M CB 0.192 32.909 32.600 0.197 0.000 1.430 17 M HN 0.297 nan 8.290 nan 0.000 0.462 18 Y N 6.004 126.377 120.300 0.123 0.000 2.721 18 Y HA 0.123 4.674 4.550 0.002 0.000 0.329 18 Y C -1.779 174.085 175.900 -0.060 0.000 1.211 18 Y CA -1.335 56.767 58.100 0.004 0.000 1.512 18 Y CB 0.236 38.681 38.460 -0.025 0.000 1.249 18 Y HN 0.474 nan 8.280 nan 0.000 0.549 19 P HA 0.169 nan 4.420 nan 0.000 0.245 19 P C 0.228 177.164 177.300 -0.606 0.000 1.212 19 P CA 1.207 64.075 63.100 -0.387 0.000 0.774 19 P CB -0.030 31.522 31.700 -0.247 0.000 0.999 20 G N 1.120 108.997 108.800 -1.538 0.000 2.707 20 G HA2 -0.095 3.866 3.960 0.001 0.000 0.686 20 G HA3 -0.095 3.866 3.960 0.001 0.000 0.686 20 G C -3.124 171.137 174.900 -1.065 0.000 1.315 20 G CA -0.755 43.448 45.100 -1.494 0.000 0.832 20 G HN 0.065 nan 8.290 nan 0.000 0.573 21 P HA 0.481 nan 4.420 nan 0.000 0.274 21 P C 0.308 177.529 177.300 -0.131 0.000 1.246 21 P CA 0.419 63.336 63.100 -0.305 0.000 0.795 21 P CB 1.128 32.655 31.700 -0.288 0.000 1.006 22 T N -3.057 111.465 114.554 -0.055 0.000 2.888 22 T HA 0.359 4.710 4.350 0.001 0.000 0.288 22 T C 1.080 175.791 174.700 0.019 0.000 1.063 22 T CA -0.863 61.242 62.100 0.009 0.000 1.010 22 T CB 1.719 70.582 68.868 -0.008 0.000 1.214 22 T HN 0.257 nan 8.240 nan 0.000 0.533 23 K N 0.012 120.430 120.400 0.029 0.000 2.074 23 K HA -0.170 4.151 4.320 0.001 0.000 0.209 23 K C 1.151 177.725 176.600 -0.043 0.000 1.048 23 K CA 2.025 58.311 56.287 -0.002 0.000 0.926 23 K CB -0.291 32.191 32.500 -0.030 0.000 0.713 23 K HN 0.546 nan 8.250 nan 0.000 0.444 24 D N 0.481 120.860 120.400 -0.036 0.000 2.312 24 D HA -0.055 4.586 4.640 0.001 0.000 0.211 24 D C -0.251 176.037 176.300 -0.021 0.000 0.964 24 D CA 0.941 54.919 54.000 -0.037 0.000 0.877 24 D CB 0.196 40.978 40.800 -0.029 0.000 0.924 24 D HN 0.209 nan 8.370 nan 0.000 0.515 25 D N 0.956 121.349 120.400 -0.012 0.000 2.656 25 D HA 0.142 4.783 4.640 0.001 0.000 0.303 25 D C -2.457 173.843 176.300 0.000 0.000 1.199 25 D CA -1.088 52.912 54.000 -0.000 0.000 0.797 25 D CB 2.006 42.815 40.800 0.014 0.000 1.170 25 D HN 0.100 nan 8.370 nan 0.000 0.509 26 P HA 0.197 nan 4.420 nan 0.000 0.273 26 P C -0.375 176.922 177.300 -0.004 0.000 1.250 26 P CA -0.663 62.438 63.100 0.001 0.000 0.793 26 P CB 1.451 33.167 31.700 0.026 0.000 1.011 27 L N 0.315 121.526 121.223 -0.018 0.000 2.408 27 L HA 0.480 4.821 4.340 0.001 0.000 0.268 27 L C -0.606 176.277 176.870 0.022 0.000 0.986 27 L CA -0.106 54.730 54.840 -0.007 0.000 0.820 27 L CB 2.052 44.076 42.059 -0.058 0.000 1.303 27 L HN 0.225 nan 8.230 nan 0.000 0.411 28 T N 3.926 118.515 114.554 0.059 0.000 2.799 28 T HA 0.646 4.997 4.350 0.001 0.000 0.286 28 T C -0.686 174.091 174.700 0.128 0.000 0.973 28 T CA -0.262 61.883 62.100 0.074 0.000 1.035 28 T CB 1.179 70.086 68.868 0.064 0.000 0.932 28 T HN 0.376 nan 8.240 nan 0.000 0.469 29 V N 3.619 123.604 119.914 0.117 0.000 2.555 29 V HA 0.494 4.614 4.120 0.001 0.000 0.302 29 V C 0.265 176.434 176.094 0.126 0.000 1.038 29 V CA -0.758 61.644 62.300 0.169 0.000 0.887 29 V CB 2.187 34.081 31.823 0.119 0.000 0.991 29 V HN 0.913 nan 8.190 nan 0.000 0.434 30 T N 5.778 120.416 114.554 0.140 0.000 2.794 30 T HA 0.662 5.013 4.350 0.001 0.000 0.280 30 T C -0.766 173.953 174.700 0.033 0.000 0.987 30 T CA -0.300 61.842 62.100 0.071 0.000 0.993 30 T CB 1.218 70.117 68.868 0.051 0.000 0.939 30 T HN 0.232 nan 8.240 nan 0.000 0.449 31 L N 2.677 123.884 121.223 -0.027 0.000 2.346 31 L HA 0.842 5.183 4.340 0.001 0.000 0.276 31 L C 0.336 177.086 176.870 -0.200 0.000 1.006 31 L CA -0.004 54.747 54.840 -0.148 0.000 0.817 31 L CB 1.797 43.773 42.059 -0.138 0.000 1.272 31 L HN 0.855 nan 8.230 nan 0.000 0.421 32 G N 1.955 110.527 108.800 -0.379 0.000 2.696 32 G HA2 0.630 4.591 3.960 0.001 0.000 0.295 32 G HA3 0.630 4.591 3.960 0.001 0.000 0.295 32 G C -1.941 172.598 174.900 -0.601 0.000 1.398 32 G CA -0.323 44.589 45.100 -0.313 0.000 0.920 32 G HN 0.173 nan 8.290 nan 0.000 0.492 33 F N 0.532 120.336 119.950 -0.243 0.000 2.482 33 F HA 0.538 5.066 4.527 0.001 0.000 0.331 33 F C 0.429 176.041 175.800 -0.314 0.000 1.115 33 F CA -0.568 57.236 58.000 -0.327 0.000 0.955 33 F CB 3.010 41.754 39.000 -0.426 0.000 1.136 33 F HN 0.237 nan 8.300 nan 0.000 0.452 34 T N 5.019 119.389 114.554 -0.308 0.000 2.821 34 T HA 0.362 4.713 4.350 0.001 0.000 0.307 34 T C -0.814 173.770 174.700 -0.194 0.000 1.034 34 T CA -0.386 61.462 62.100 -0.420 0.000 0.953 34 T CB 0.606 68.827 68.868 -1.078 0.000 0.968 34 T HN 0.320 nan 8.240 nan 0.000 0.462 35 L N 4.025 125.245 121.223 -0.004 0.000 2.265 35 L HA 0.372 4.713 4.340 0.001 0.000 0.288 35 L C 1.042 178.055 176.870 0.240 0.000 1.058 35 L CA 0.384 55.312 54.840 0.147 0.000 0.809 35 L CB 0.825 42.961 42.059 0.129 0.000 1.179 35 L HN 0.607 nan 8.230 nan 0.000 0.429 36 Q N 1.915 121.824 119.800 0.183 0.000 2.324 36 Q HA 0.194 4.535 4.340 0.001 0.000 0.207 36 Q C -0.459 175.439 176.000 -0.170 0.000 0.928 36 Q CA 0.437 56.274 55.803 0.058 0.000 0.890 36 Q CB 0.771 29.537 28.738 0.046 0.000 1.001 36 Q HN 0.683 nan 8.270 nan 0.000 0.517 37 D N -0.899 119.486 120.400 -0.025 0.000 2.769 37 D HA 0.281 4.921 4.640 0.001 0.000 0.219 37 D C -1.576 174.817 176.300 0.156 0.000 1.245 37 D CA -0.410 53.536 54.000 -0.091 0.000 0.801 37 D CB 1.594 42.353 40.800 -0.068 0.000 1.598 37 D HN -0.054 nan 8.370 nan 0.000 0.485 38 I N 3.721 124.440 120.570 0.249 0.000 2.291 38 I HA 0.145 4.316 4.170 0.001 0.000 0.292 38 I C 1.456 177.683 176.117 0.183 0.000 1.064 38 I CA -0.534 60.830 61.300 0.106 0.000 1.269 38 I CB 1.467 39.378 38.000 -0.148 0.000 1.418 38 I HN 0.264 nan 8.210 nan 0.000 0.485 39 V N 5.398 125.385 119.914 0.121 0.000 2.346 39 V HA -0.032 4.089 4.120 0.001 0.000 0.244 39 V C 0.829 177.040 176.094 0.197 0.000 1.037 39 V CA 1.403 63.786 62.300 0.138 0.000 1.029 39 V CB -0.338 31.529 31.823 0.074 0.000 0.663 39 V HN 0.721 nan 8.190 nan 0.000 0.454 40 K N -0.979 119.495 120.400 0.123 0.000 2.551 40 K HA 0.592 4.913 4.320 0.001 0.000 0.269 40 K C -2.186 174.410 176.600 -0.007 0.000 0.949 40 K CA -0.437 55.922 56.287 0.120 0.000 0.849 40 K CB 2.822 35.369 32.500 0.078 0.000 1.411 40 K HN -0.086 nan 8.250 nan 0.000 0.432 41 V N 2.061 121.989 119.914 0.024 0.000 2.709 41 V HA 0.346 4.467 4.120 0.001 0.000 0.308 41 V C -1.429 174.675 176.094 0.016 0.000 1.062 41 V CA -0.672 61.604 62.300 -0.040 0.000 0.901 41 V CB 1.951 33.721 31.823 -0.087 0.000 1.003 41 V HN 0.796 nan 8.190 nan 0.000 0.425 42 D N 2.173 122.564 120.400 -0.016 0.000 2.440 42 D HA 0.255 4.895 4.640 0.001 0.000 0.252 42 D C 0.916 177.208 176.300 -0.014 0.000 1.180 42 D CA -0.078 53.919 54.000 -0.003 0.000 0.894 42 D CB 1.971 42.764 40.800 -0.011 0.000 1.111 42 D HN 0.527 nan 8.370 nan 0.000 0.544 43 S N 1.304 117.005 115.700 0.002 0.000 2.561 43 S HA -0.108 4.363 4.470 0.001 0.000 0.225 43 S C 1.680 176.275 174.600 -0.008 0.000 0.977 43 S CA 0.696 58.893 58.200 -0.005 0.000 0.926 43 S CB -0.040 63.165 63.200 0.009 0.000 0.769 43 S HN 0.328 nan 8.310 nan 0.000 0.533 44 S N 1.612 117.308 115.700 -0.005 0.000 2.501 44 S HA -0.008 4.463 4.470 0.001 0.000 0.220 44 S C 1.619 176.211 174.600 -0.013 0.000 0.997 44 S CA 0.770 58.966 58.200 -0.007 0.000 0.919 44 S CB -0.579 62.621 63.200 -0.001 0.000 0.778 44 S HN 0.712 nan 8.310 nan 0.000 0.523 45 T N -2.130 112.412 114.554 -0.020 0.000 3.043 45 T HA 0.302 4.653 4.350 0.001 0.000 0.272 45 T C 0.098 174.772 174.700 -0.043 0.000 0.990 45 T CA -0.218 61.866 62.100 -0.027 0.000 0.897 45 T CB -0.456 68.398 68.868 -0.023 0.000 1.111 45 T HN 0.227 nan 8.240 nan 0.000 0.529 46 N N 2.230 120.898 118.700 -0.052 0.000 2.696 46 N HA -0.131 4.610 4.740 0.001 0.000 0.256 46 N C -0.971 174.464 175.510 -0.125 0.000 1.031 46 N CA 0.824 53.826 53.050 -0.080 0.000 0.730 46 N CB -1.223 37.224 38.487 -0.067 0.000 0.894 46 N HN 0.759 nan 8.380 nan 0.000 0.544 47 E N -0.480 119.642 120.200 -0.128 0.000 2.210 47 E HA 0.594 4.945 4.350 0.001 0.000 0.266 47 E C -0.545 175.930 176.600 -0.209 0.000 0.883 47 E CA -0.809 55.486 56.400 -0.175 0.000 0.761 47 E CB 2.104 31.750 29.700 -0.090 0.000 1.156 47 E HN -0.023 nan 8.360 nan 0.000 0.412 48 V N 2.515 122.202 119.914 -0.377 0.000 2.680 48 V HA 0.329 4.450 4.120 0.001 0.000 0.309 48 V C -0.883 175.160 176.094 -0.086 0.000 1.052 48 V CA -0.911 61.217 62.300 -0.287 0.000 0.908 48 V CB 2.151 33.746 31.823 -0.380 0.000 1.001 48 V HN 0.633 nan 8.190 nan 0.000 0.431 49 D N 3.599 124.013 120.400 0.023 0.000 2.344 49 D HA 0.611 5.252 4.640 0.001 0.000 0.239 49 D C -0.657 175.729 176.300 0.143 0.000 1.064 49 D CA -0.060 54.010 54.000 0.117 0.000 0.829 49 D CB 1.624 42.461 40.800 0.062 0.000 1.129 49 D HN 0.300 nan 8.370 nan 0.000 0.506 50 L N 1.563 122.920 121.223 0.223 0.000 2.325 50 L HA 0.631 4.972 4.340 0.001 0.000 0.278 50 L C -0.404 176.551 176.870 0.141 0.000 1.023 50 L CA -1.201 53.770 54.840 0.218 0.000 0.811 50 L CB 1.863 44.114 42.059 0.319 0.000 1.249 50 L HN -0.015 nan 8.230 nan 0.000 0.431 51 V N 2.921 122.898 119.914 0.106 0.000 2.495 51 V HA 0.557 4.678 4.120 0.001 0.000 0.298 51 V C -0.853 175.298 176.094 0.096 0.000 1.031 51 V CA -0.520 61.769 62.300 -0.018 0.000 0.871 51 V CB 1.304 33.108 31.823 -0.032 0.000 0.988 51 V HN 0.718 nan 8.190 nan 0.000 0.432 52 Y N 3.652 123.989 120.300 0.061 0.000 2.725 52 Y HA 0.813 5.364 4.550 0.001 0.000 0.333 52 Y C -1.364 174.593 175.900 0.095 0.000 1.242 52 Y CA -2.107 56.022 58.100 0.048 0.000 1.059 52 Y CB 1.389 39.883 38.460 0.056 0.000 1.306 52 Y HN 0.629 nan 8.280 nan 0.000 0.454 53 Y N -0.664 119.793 120.300 0.262 0.000 2.462 53 Y HA 0.754 5.305 4.550 0.001 0.000 0.346 53 Y C -1.068 174.891 175.900 0.099 0.000 0.976 53 Y CA -1.607 56.558 58.100 0.109 0.000 1.044 53 Y CB 2.239 40.680 38.460 -0.032 0.000 1.230 53 Y HN 0.833 nan 8.280 nan 0.000 0.455 54 E N 3.346 123.622 120.200 0.126 0.000 2.155 54 E HA 0.180 4.531 4.350 0.001 0.000 0.264 54 E C -1.369 175.094 176.600 -0.228 0.000 0.886 54 E CA -0.843 55.381 56.400 -0.294 0.000 0.752 54 E CB 1.303 30.833 29.700 -0.283 0.000 1.133 54 E HN 0.850 nan 8.360 nan 0.000 0.414 55 Q N 4.262 123.907 119.800 -0.258 0.000 2.314 55 Q HA 0.153 4.494 4.340 0.001 0.000 0.257 55 Q C -1.012 174.923 176.000 -0.108 0.000 0.975 55 Q CA -0.216 55.520 55.803 -0.111 0.000 0.933 55 Q CB 0.910 29.619 28.738 -0.049 0.000 1.195 55 Q HN 0.536 nan 8.270 nan 0.000 0.426 56 Q N 3.494 123.305 119.800 0.020 0.000 2.337 56 Q HA 0.553 4.894 4.340 0.001 0.000 0.266 56 Q C -1.128 175.045 176.000 0.288 0.000 1.023 56 Q CA -0.624 55.301 55.803 0.204 0.000 0.829 56 Q CB 2.628 31.597 28.738 0.384 0.000 1.306 56 Q HN 0.493 nan 8.270 nan 0.000 0.449 57 R N 2.145 122.850 120.500 0.341 0.000 2.604 57 R HA 0.608 4.949 4.340 0.001 0.000 0.281 57 R C -2.009 174.539 176.300 0.413 0.000 1.020 57 R CA -0.414 55.793 56.100 0.179 0.000 0.899 57 R CB 1.437 31.759 30.300 0.037 0.000 1.205 57 R HN 0.781 nan 8.270 nan 0.000 0.450 58 W N 1.797 123.116 121.300 0.032 0.000 2.895 58 W HA 0.530 5.191 4.660 0.001 0.000 0.377 58 W C -2.095 174.414 176.519 -0.017 0.000 1.191 58 W CA -0.986 56.374 57.345 0.025 0.000 1.179 58 W CB 0.844 30.358 29.460 0.091 0.000 1.469 58 W HN 0.487 nan 8.180 nan 0.000 0.577 59 K N 1.610 122.091 120.400 0.136 0.000 2.535 59 K HA 0.642 4.963 4.320 0.001 0.000 0.250 59 K C -2.075 174.521 176.600 -0.007 0.000 0.948 59 K CA -0.610 55.654 56.287 -0.038 0.000 0.796 59 K CB 1.650 34.118 32.500 -0.054 0.000 1.216 59 K HN 0.705 nan 8.250 nan 0.000 0.432 60 L N 4.326 125.503 121.223 -0.077 0.000 2.381 60 L HA 0.351 4.692 4.340 0.001 0.000 0.274 60 L C 0.762 177.572 176.870 -0.101 0.000 0.988 60 L CA -0.724 54.031 54.840 -0.141 0.000 0.824 60 L CB 1.878 43.815 42.059 -0.203 0.000 1.263 60 L HN 0.810 nan 8.230 nan 0.000 0.410 61 N N 0.381 119.028 118.700 -0.088 0.000 2.149 61 N HA -0.204 4.537 4.740 0.001 0.000 0.188 61 N C 1.730 177.234 175.510 -0.010 0.000 1.019 61 N CA 1.490 54.514 53.050 -0.043 0.000 0.857 61 N CB 0.141 38.613 38.487 -0.025 0.000 0.997 61 N HN 0.732 nan 8.380 nan 0.000 0.426 62 S N 0.400 116.097 115.700 -0.005 0.000 2.474 62 S HA -0.016 4.455 4.470 0.001 0.000 0.235 62 S C 1.400 176.044 174.600 0.073 0.000 0.997 62 S CA 0.614 58.841 58.200 0.045 0.000 0.949 62 S CB -0.212 63.033 63.200 0.075 0.000 0.766 62 S HN 0.269 nan 8.310 nan 0.000 0.517 63 L N 0.493 121.757 121.223 0.068 0.000 2.685 63 L HA 0.440 4.780 4.340 0.001 0.000 0.233 63 L C 0.586 177.585 176.870 0.215 0.000 1.173 63 L CA -0.099 54.825 54.840 0.141 0.000 0.961 63 L CB -0.145 41.991 42.059 0.129 0.000 1.217 63 L HN 0.400 nan 8.230 nan 0.000 0.478 64 M N 0.712 120.392 119.600 0.133 0.000 2.318 64 M HA 0.365 4.846 4.480 0.001 0.000 0.347 64 M C -1.244 175.189 176.300 0.221 0.000 1.175 64 M CA -0.504 54.821 55.300 0.042 0.000 1.075 64 M CB 1.524 34.109 32.600 -0.024 0.000 1.614 64 M HN 0.148 nan 8.290 nan 0.000 0.456 65 W N 3.131 124.457 121.300 0.044 0.000 3.137 65 W HA 0.512 5.173 4.660 0.002 0.000 0.324 65 W C -2.001 174.598 176.519 0.134 0.000 1.253 65 W CA -0.967 56.416 57.345 0.062 0.000 1.183 65 W CB 0.352 29.766 29.460 -0.076 0.000 1.424 65 W HN 0.482 nan 8.180 nan 0.000 0.566 66 D N 2.729 123.348 120.400 0.364 0.000 2.339 66 D HA 0.319 4.960 4.640 0.001 0.000 0.241 66 D C -1.494 175.042 176.300 0.393 0.000 1.183 66 D CA -2.417 51.718 54.000 0.225 0.000 0.859 66 D CB 1.851 42.757 40.800 0.176 0.000 1.067 66 D HN 0.074 nan 8.370 nan 0.000 0.484 67 P HA -0.134 nan 4.420 nan 0.000 0.217 67 P C 0.926 178.355 177.300 0.215 0.000 1.148 67 P CA 1.062 64.326 63.100 0.274 0.000 0.828 67 P CB 0.174 31.852 31.700 -0.037 0.000 0.783 68 N N -0.446 118.320 118.700 0.110 0.000 2.272 68 N HA -0.168 4.573 4.740 0.001 0.000 0.185 68 N C 1.322 176.854 175.510 0.035 0.000 1.014 68 N CA 0.854 53.938 53.050 0.056 0.000 0.870 68 N CB -0.207 38.294 38.487 0.023 0.000 0.975 68 N HN 0.403 nan 8.380 nan 0.000 0.433 69 E N -0.451 119.785 120.200 0.059 0.000 2.435 69 E HA -0.048 4.302 4.350 0.001 0.000 0.195 69 E C -0.229 176.124 176.600 -0.411 0.000 1.029 69 E CA 0.487 56.785 56.400 -0.170 0.000 0.865 69 E CB 0.272 29.844 29.700 -0.213 0.000 0.833 69 E HN 0.449 nan 8.360 nan 0.000 0.510 70 Y N -0.157 120.162 120.300 0.032 0.000 2.517 70 Y HA 0.319 4.870 4.550 0.001 0.000 0.330 70 Y C 0.843 176.737 175.900 -0.009 0.000 0.917 70 Y CA -0.498 57.585 58.100 -0.029 0.000 1.131 70 Y CB 1.201 39.584 38.460 -0.128 0.000 1.175 70 Y HN 0.008 nan 8.280 nan 0.000 0.620 71 G N 1.323 110.171 108.800 0.080 0.000 2.283 71 G HA2 -0.419 3.542 3.960 0.001 0.000 0.280 71 G HA3 -0.419 3.542 3.960 0.001 0.000 0.280 71 G C 0.386 175.332 174.900 0.075 0.000 1.029 71 G CA 0.722 45.855 45.100 0.055 0.000 0.840 71 G HN 0.849 nan 8.290 nan 0.000 0.505 72 N N -2.116 116.643 118.700 0.098 0.000 2.741 72 N HA -0.184 4.557 4.740 0.001 0.000 0.250 72 N C 0.435 176.016 175.510 0.118 0.000 1.115 72 N CA 0.796 53.897 53.050 0.085 0.000 0.724 72 N CB -0.779 37.733 38.487 0.042 0.000 1.090 72 N HN 0.714 nan 8.380 nan 0.000 0.558 73 I N 0.759 121.442 120.570 0.189 0.000 2.471 73 I HA 0.021 4.192 4.170 0.001 0.000 0.286 73 I C 1.785 178.139 176.117 0.396 0.000 1.079 73 I CA 0.394 61.835 61.300 0.235 0.000 1.398 73 I CB 0.928 39.032 38.000 0.173 0.000 1.403 73 I HN 0.200 nan 8.210 nan 0.000 0.530 74 T N 0.111 114.854 114.554 0.314 0.000 3.023 74 T HA 0.267 4.618 4.350 0.001 0.000 0.253 74 T C -0.234 174.730 174.700 0.440 0.000 1.038 74 T CA -0.169 62.099 62.100 0.280 0.000 0.962 74 T CB -0.226 68.712 68.868 0.117 0.000 1.018 74 T HN 0.728 nan 8.240 nan 0.000 0.521 75 D N 0.466 121.169 120.400 0.504 0.000 2.742 75 D HA 0.518 5.159 4.640 0.001 0.000 0.262 75 D C -0.951 175.597 176.300 0.414 0.000 1.240 75 D CA -1.093 53.172 54.000 0.442 0.000 0.752 75 D CB 0.414 41.316 40.800 0.171 0.000 1.290 75 D HN 0.284 nan 8.370 nan 0.000 0.420 76 F N -2.843 117.208 119.950 0.169 0.000 2.711 76 F HA 0.822 5.349 4.527 0.001 0.000 0.313 76 F C -1.286 174.552 175.800 0.064 0.000 1.141 76 F CA -1.291 56.749 58.000 0.067 0.000 0.941 76 F CB 1.324 40.313 39.000 -0.019 0.000 1.349 76 F HN 0.194 nan 8.300 nan 0.000 0.464 77 R N 0.946 121.575 120.500 0.215 0.000 2.532 77 R HA 0.779 5.119 4.340 0.001 0.000 0.295 77 R C -0.936 175.513 176.300 0.249 0.000 0.968 77 R CA -0.768 55.393 56.100 0.102 0.000 0.916 77 R CB 1.357 31.705 30.300 0.079 0.000 1.124 77 R HN 0.957 nan 8.270 nan 0.000 0.463 78 T N -0.739 113.906 114.554 0.151 0.000 2.853 78 T HA 0.194 4.545 4.350 0.001 0.000 0.311 78 T C -0.870 173.858 174.700 0.046 0.000 1.307 78 T CA -0.463 61.742 62.100 0.174 0.000 1.019 78 T CB 1.373 70.459 68.868 0.363 0.000 1.264 78 T HN 0.571 nan 8.240 nan 0.000 0.497 79 S N 1.692 117.399 115.700 0.011 0.000 2.552 79 S HA 0.329 4.800 4.470 0.001 0.000 0.289 79 S C 1.654 176.194 174.600 -0.101 0.000 1.304 79 S CA 0.298 58.478 58.200 -0.034 0.000 1.063 79 S CB 0.275 63.453 63.200 -0.037 0.000 0.848 79 S HN 0.978 nan 8.310 nan 0.000 0.499 80 A N 4.579 127.324 122.820 -0.126 0.000 2.125 80 A HA 0.185 4.505 4.320 0.001 0.000 0.219 80 A C 2.236 179.697 177.584 -0.205 0.000 1.156 80 A CA 1.415 53.295 52.037 -0.261 0.000 0.671 80 A CB -1.058 17.666 19.000 -0.460 0.000 0.794 80 A HN 1.333 nan 8.150 nan 0.000 0.459 81 A N -0.320 122.416 122.820 -0.139 0.000 2.168 81 A HA -0.044 4.277 4.320 0.001 0.000 0.215 81 A C 1.358 178.854 177.584 -0.146 0.000 1.152 81 A CA 1.345 53.313 52.037 -0.115 0.000 0.716 81 A CB -0.237 18.717 19.000 -0.077 0.000 0.794 81 A HN 0.440 nan 8.150 nan 0.000 0.465 82 D N -0.331 119.928 120.400 -0.235 0.000 2.348 82 D HA 0.147 4.788 4.640 0.001 0.000 0.211 82 D C 0.722 176.782 176.300 -0.400 0.000 0.998 82 D CA 0.559 54.293 54.000 -0.442 0.000 0.873 82 D CB 0.139 40.449 40.800 -0.816 0.000 0.925 82 D HN 0.719 nan 8.370 nan 0.000 0.524 83 I N -3.981 116.493 120.570 -0.161 0.000 2.785 83 I HA 0.459 4.630 4.170 0.001 0.000 0.302 83 I C -0.532 175.693 176.117 0.181 0.000 1.069 83 I CA -1.459 59.890 61.300 0.081 0.000 1.045 83 I CB 1.882 39.977 38.000 0.157 0.000 1.236 83 I HN -0.255 nan 8.210 nan 0.000 0.429 84 W N 5.237 126.633 121.300 0.161 0.000 2.231 84 W HA 0.395 5.056 4.660 0.001 0.000 0.341 84 W C -0.248 176.349 176.519 0.131 0.000 1.298 84 W CA 1.006 58.447 57.345 0.160 0.000 1.266 84 W CB 0.718 30.358 29.460 0.300 0.000 1.172 84 W HN 0.785 nan 8.180 nan 0.000 0.568 85 T N 4.929 118.877 114.554 -1.010 0.000 2.900 85 T HA 0.557 4.908 4.350 0.001 0.000 0.295 85 T C -2.622 170.940 174.700 -1.896 0.000 1.044 85 T CA -2.125 59.285 62.100 -1.151 0.000 0.995 85 T CB 1.784 70.320 68.868 -0.553 0.000 1.072 85 T HN 0.344 nan 8.240 nan 0.000 0.473 86 P HA 0.234 nan 4.420 nan 0.000 0.278 86 P C -0.376 176.719 177.300 -0.341 0.000 1.238 86 P CA -0.256 62.286 63.100 -0.930 0.000 0.794 86 P CB 0.648 32.024 31.700 -0.540 0.000 0.955 87 D N 2.879 123.247 120.400 -0.053 0.000 2.934 87 D HA 0.038 4.679 4.640 0.001 0.000 0.237 87 D C 0.087 176.497 176.300 0.184 0.000 1.158 87 D CA -0.221 53.836 54.000 0.096 0.000 0.971 87 D CB -0.595 40.342 40.800 0.228 0.000 1.123 87 D HN 0.064 nan 8.370 nan 0.000 0.467 88 I N 0.990 121.639 120.570 0.132 0.000 2.452 88 I HA 0.169 4.340 4.170 0.001 0.000 0.287 88 I C 0.804 177.066 176.117 0.242 0.000 1.079 88 I CA 0.031 61.449 61.300 0.197 0.000 1.387 88 I CB 0.474 38.562 38.000 0.146 0.000 1.404 88 I HN 0.090 nan 8.210 nan 0.000 0.522 89 T N 5.242 119.971 114.554 0.292 0.000 2.900 89 T HA 0.739 5.090 4.350 0.001 0.000 0.295 89 T C -0.377 174.403 174.700 0.133 0.000 1.044 89 T CA -0.540 61.705 62.100 0.243 0.000 0.995 89 T CB 1.532 70.507 68.868 0.179 0.000 1.072 89 T HN 0.694 nan 8.240 nan 0.000 0.473 90 A N 2.949 125.749 122.820 -0.033 0.000 2.440 90 A HA 0.462 4.783 4.320 0.001 0.000 0.251 90 A C 0.079 177.645 177.584 -0.030 0.000 1.089 90 A CA -0.094 51.660 52.037 -0.472 0.000 0.779 90 A CB -0.028 18.646 19.000 -0.543 0.000 1.022 90 A HN 0.907 nan 8.150 nan 0.000 0.492 91 Y N 1.062 121.252 120.300 -0.184 0.000 2.482 91 Y HA 0.098 4.649 4.550 0.001 0.000 0.270 91 Y C 1.457 177.366 175.900 0.015 0.000 1.152 91 Y CA 0.405 58.522 58.100 0.028 0.000 1.292 91 Y CB 0.054 38.560 38.460 0.076 0.000 1.070 91 Y HN 0.705 nan 8.280 nan 0.000 0.528 92 S N -1.517 114.243 115.700 0.100 0.000 2.794 92 S HA 0.213 4.683 4.470 0.001 0.000 0.244 92 S C 0.179 174.847 174.600 0.114 0.000 1.045 92 S CA -0.557 57.706 58.200 0.106 0.000 1.114 92 S CB -0.439 62.836 63.200 0.126 0.000 1.085 92 S HN 0.132 nan 8.310 nan 0.000 0.488 93 S N 1.375 117.116 115.700 0.069 0.000 2.600 93 S HA 0.418 4.889 4.470 0.001 0.000 0.265 93 S C 0.982 175.623 174.600 0.069 0.000 1.325 93 S CA 0.384 58.639 58.200 0.091 0.000 1.002 93 S CB 0.886 64.112 63.200 0.043 0.000 0.921 93 S HN 0.701 nan 8.310 nan 0.000 0.554 94 T N -1.734 112.860 114.554 0.068 0.000 3.043 94 T HA 0.409 4.760 4.350 0.001 0.000 0.272 94 T C 0.309 175.022 174.700 0.021 0.000 0.990 94 T CA -0.607 61.512 62.100 0.032 0.000 0.897 94 T CB -0.015 68.865 68.868 0.020 0.000 1.111 94 T HN 0.555 nan 8.240 nan 0.000 0.529 95 R N 1.104 121.621 120.500 0.029 0.000 2.739 95 R HA 0.545 4.886 4.340 0.001 0.000 0.271 95 R C -3.294 173.014 176.300 0.013 0.000 1.010 95 R CA -2.086 54.024 56.100 0.016 0.000 0.897 95 R CB 0.368 30.681 30.300 0.021 0.000 1.236 95 R HN 0.041 nan 8.270 nan 0.000 0.466 96 P HA 0.010 nan 4.420 nan 0.000 0.268 96 P C 0.012 177.319 177.300 0.012 0.000 1.204 96 P CA -0.295 62.802 63.100 -0.005 0.000 0.768 96 P CB 0.491 32.184 31.700 -0.012 0.000 0.842 97 V N 4.088 124.015 119.914 0.023 0.000 2.720 97 V HA -0.088 4.033 4.120 0.001 0.000 0.307 97 V C 0.081 176.181 176.094 0.011 0.000 1.071 97 V CA 0.657 62.978 62.300 0.036 0.000 1.199 97 V CB -0.036 31.828 31.823 0.069 0.000 0.900 97 V HN 0.467 nan 8.190 nan 0.000 0.494 98 Q N 4.696 124.492 119.800 -0.006 0.000 2.290 98 Q HA 0.497 4.838 4.340 0.001 0.000 0.259 98 Q C -0.832 175.144 176.000 -0.040 0.000 0.941 98 Q CA -0.662 55.130 55.803 -0.019 0.000 0.912 98 Q CB 2.171 30.896 28.738 -0.022 0.000 1.244 98 Q HN 0.681 nan 8.270 nan 0.000 0.441 99 V N 4.760 124.656 119.914 -0.029 0.000 2.498 99 V HA 0.127 4.248 4.120 0.001 0.000 0.279 99 V C 0.646 176.714 176.094 -0.045 0.000 1.048 99 V CA 0.102 62.380 62.300 -0.037 0.000 0.967 99 V CB 1.019 32.838 31.823 -0.007 0.000 0.988 99 V HN 0.783 nan 8.190 nan 0.000 0.473 100 L N 3.925 125.109 121.223 -0.065 0.000 2.766 100 L HA 0.277 4.618 4.340 0.001 0.000 0.242 100 L C 0.639 177.473 176.870 -0.059 0.000 1.136 100 L CA 0.140 54.942 54.840 -0.063 0.000 0.933 100 L CB 0.518 42.530 42.059 -0.078 0.000 1.241 100 L HN 0.760 nan 8.230 nan 0.000 0.522 101 S N -1.457 114.208 115.700 -0.059 0.000 2.599 101 S HA 0.711 5.181 4.470 0.001 0.000 0.287 101 S C -2.848 171.738 174.600 -0.023 0.000 1.105 101 S CA -1.472 56.693 58.200 -0.058 0.000 0.899 101 S CB 1.641 64.783 63.200 -0.096 0.000 1.100 101 S HN -0.232 nan 8.310 nan 0.000 0.482 102 P HA 0.224 nan 4.420 nan 0.000 0.268 102 P C -0.824 176.516 177.300 0.067 0.000 1.205 102 P CA -0.205 62.906 63.100 0.018 0.000 0.771 102 P CB 0.260 31.966 31.700 0.009 0.000 0.858 103 Q N 3.130 122.988 119.800 0.097 0.000 2.678 103 Q HA 0.302 4.643 4.340 0.001 0.000 0.222 103 Q C -0.084 176.011 176.000 0.158 0.000 1.281 103 Q CA 0.379 56.302 55.803 0.199 0.000 0.994 103 Q CB -0.141 28.688 28.738 0.151 0.000 1.452 103 Q HN 0.470 nan 8.270 nan 0.000 0.570 104 I N -0.010 120.684 120.570 0.208 0.000 2.828 104 I HA 0.751 4.922 4.170 0.001 0.000 0.302 104 I C -0.559 175.671 176.117 0.189 0.000 1.101 104 I CA -1.242 60.129 61.300 0.119 0.000 1.031 104 I CB 2.231 40.272 38.000 0.069 0.000 1.231 104 I HN 0.257 nan 8.210 nan 0.000 0.427 105 A N 3.980 126.840 122.820 0.067 0.000 2.413 105 A HA 0.832 5.153 4.320 0.001 0.000 0.307 105 A C -1.110 176.439 177.584 -0.060 0.000 1.087 105 A CA -0.571 51.490 52.037 0.040 0.000 0.750 105 A CB 1.913 20.855 19.000 -0.095 0.000 1.296 105 A HN 0.382 nan 8.150 nan 0.000 0.423 106 V N 1.407 121.257 119.914 -0.107 0.000 2.427 106 V HA 0.487 4.608 4.120 0.001 0.000 0.286 106 V C -0.304 175.613 176.094 -0.294 0.000 1.034 106 V CA -0.398 61.793 62.300 -0.182 0.000 0.893 106 V CB 1.319 33.068 31.823 -0.123 0.000 0.982 106 V HN 0.629 nan 8.190 nan 0.000 0.452 107 V N 3.863 123.496 119.914 -0.470 0.000 2.513 107 V HA 0.569 4.690 4.120 0.001 0.000 0.299 107 V C 0.203 176.148 176.094 -0.249 0.000 1.035 107 V CA -0.300 61.729 62.300 -0.452 0.000 0.889 107 V CB 2.075 33.492 31.823 -0.676 0.000 0.988 107 V HN 0.937 nan 8.190 nan 0.000 0.440 108 T N 1.796 116.249 114.554 -0.168 0.000 2.912 108 T HA 0.324 4.675 4.350 0.001 0.000 0.288 108 T C 0.960 175.313 174.700 -0.578 0.000 1.030 108 T CA -0.152 61.831 62.100 -0.196 0.000 1.020 108 T CB 1.255 69.976 68.868 -0.246 0.000 1.056 108 T HN 1.005 nan 8.240 nan 0.000 0.480 109 H N 0.558 119.021 119.070 -1.012 0.000 2.518 109 H HA -0.044 4.513 4.556 0.001 0.000 0.289 109 H C 1.355 176.122 175.328 -0.936 0.000 1.051 109 H CA 1.650 56.557 56.048 -1.901 0.000 1.280 109 H CB -0.039 28.734 29.762 -1.649 0.000 1.380 109 H HN 0.515 nan 8.280 nan 0.000 0.566 110 D N -0.158 119.605 120.400 -1.061 0.000 2.349 110 D HA 0.051 4.692 4.640 0.001 0.000 0.224 110 D C 1.663 177.736 176.300 -0.377 0.000 1.029 110 D CA 0.608 54.227 54.000 -0.634 0.000 0.879 110 D CB -0.406 40.046 40.800 -0.580 0.000 0.906 110 D HN 0.662 nan 8.370 nan 0.000 0.528 111 G N -0.307 108.282 108.800 -0.352 0.000 2.175 111 G HA2 -0.256 3.705 3.960 0.001 0.000 0.244 111 G HA3 -0.256 3.705 3.960 0.001 0.000 0.244 111 G C 0.195 174.962 174.900 -0.222 0.000 0.982 111 G CA 0.131 45.114 45.100 -0.195 0.000 0.641 111 G HN 0.398 nan 8.290 nan 0.000 0.527 112 S N -0.008 115.524 115.700 -0.280 0.000 2.531 112 S HA 0.528 4.999 4.470 0.001 0.000 0.279 112 S C 0.514 174.884 174.600 -0.383 0.000 1.305 112 S CA -0.092 57.925 58.200 -0.305 0.000 1.058 112 S CB 2.179 65.219 63.200 -0.266 0.000 0.899 112 S HN 0.691 nan 8.310 nan 0.000 0.493 113 V N 4.337 123.884 119.914 -0.612 0.000 2.769 113 V HA 0.607 4.728 4.120 0.001 0.000 0.312 113 V C -0.166 175.500 176.094 -0.712 0.000 1.058 113 V CA -0.753 61.093 62.300 -0.756 0.000 0.952 113 V CB 1.821 32.913 31.823 -1.218 0.000 1.019 113 V HN 0.910 nan 8.190 nan 0.000 0.445 114 M N 4.353 123.677 119.600 -0.459 0.000 2.271 114 M HA 0.642 5.123 4.480 0.001 0.000 0.285 114 M C -2.406 173.875 176.300 -0.033 0.000 1.059 114 M CA -0.416 54.741 55.300 -0.238 0.000 0.940 114 M CB 1.903 34.410 32.600 -0.154 0.000 1.636 114 M HN 0.640 nan 8.290 nan 0.000 0.460 115 F N 6.431 126.311 119.950 -0.117 0.000 2.561 115 F HA 0.640 5.168 4.527 0.002 0.000 0.313 115 F C -1.571 174.241 175.800 0.020 0.000 1.126 115 F CA -1.100 56.894 58.000 -0.010 0.000 0.918 115 F CB 1.507 40.588 39.000 0.135 0.000 1.199 115 F HN 0.496 nan 8.300 nan 0.000 0.444 116 I N 7.565 127.913 120.570 -0.369 0.000 2.956 116 I HA 0.191 4.362 4.170 0.001 0.000 0.311 116 I C -2.555 173.309 176.117 -0.422 0.000 1.436 116 I CA -1.445 59.659 61.300 -0.327 0.000 0.872 116 I CB 0.766 38.660 38.000 -0.176 0.000 2.099 116 I HN 0.270 nan 8.210 nan 0.000 0.624 117 P HA 0.163 nan 4.420 nan 0.000 0.271 117 P C -0.113 177.082 177.300 -0.175 0.000 1.220 117 P CA 0.081 62.915 63.100 -0.443 0.000 0.768 117 P CB 1.416 32.826 31.700 -0.485 0.000 0.848 118 A N 4.387 127.129 122.820 -0.130 0.000 2.331 118 A HA 0.434 4.755 4.320 0.001 0.000 0.283 118 A C -0.005 177.478 177.584 -0.168 0.000 1.142 118 A CA -0.213 51.775 52.037 -0.082 0.000 0.812 118 A CB 0.293 19.251 19.000 -0.071 0.000 1.074 118 A HN 0.602 nan 8.150 nan 0.000 0.497 119 Q N 0.729 120.326 119.800 -0.339 0.000 2.340 119 Q HA 0.433 4.773 4.340 0.001 0.000 0.276 119 Q C -0.864 174.849 176.000 -0.477 0.000 1.048 119 Q CA -0.743 54.833 55.803 -0.378 0.000 0.832 119 Q CB 2.762 31.273 28.738 -0.379 0.000 1.373 119 Q HN 0.791 nan 8.270 nan 0.000 0.409 120 R N 1.827 122.188 120.500 -0.232 0.000 2.312 120 R HA 0.605 4.946 4.340 0.001 0.000 0.311 120 R C -1.549 174.729 176.300 -0.037 0.000 1.004 120 R CA -0.511 55.511 56.100 -0.131 0.000 0.902 120 R CB 0.732 30.998 30.300 -0.057 0.000 1.073 120 R HN 0.585 nan 8.270 nan 0.000 0.457 121 L N 2.456 123.721 121.223 0.070 0.000 2.410 121 L HA 0.448 4.789 4.340 0.001 0.000 0.270 121 L C -1.312 175.698 176.870 0.234 0.000 0.983 121 L CA -0.066 54.878 54.840 0.173 0.000 0.822 121 L CB 2.540 44.781 42.059 0.303 0.000 1.285 121 L HN 0.548 nan 8.230 nan 0.000 0.409 122 S N 4.582 120.399 115.700 0.194 0.000 2.489 122 S HA 0.848 5.319 4.470 0.001 0.000 0.291 122 S C -0.886 173.880 174.600 0.276 0.000 1.151 122 S CA -0.312 58.005 58.200 0.194 0.000 1.082 122 S CB 0.792 64.041 63.200 0.081 0.000 1.019 122 S HN 0.557 nan 8.310 nan 0.000 0.492 123 F N -0.449 119.508 119.950 0.012 0.000 2.713 123 F HA 0.620 5.148 4.527 0.001 0.000 0.311 123 F C -1.236 174.566 175.800 0.003 0.000 1.141 123 F CA -1.520 56.480 58.000 -0.000 0.000 0.939 123 F CB 0.991 39.984 39.000 -0.012 0.000 1.325 123 F HN 0.302 nan 8.300 nan 0.000 0.453 124 M N 3.147 122.717 119.600 -0.049 0.000 2.251 124 M HA 0.399 4.880 4.480 0.001 0.000 0.346 124 M C -0.866 175.276 176.300 -0.264 0.000 1.499 124 M CA -0.043 55.178 55.300 -0.131 0.000 1.128 124 M CB 0.548 33.154 32.600 0.010 0.000 1.809 124 M HN 0.718 nan 8.290 nan 0.000 0.464 125 c N 3.918 122.326 118.600 -0.319 0.000 3.050 125 c HA 0.278 4.849 4.570 0.001 0.000 0.416 125 c C -1.318 172.675 174.090 -0.162 0.000 0.994 125 c CA -1.016 55.148 56.329 -0.274 0.000 1.222 125 c CB 1.191 43.361 42.510 -0.566 0.000 1.612 125 c HN 0.874 nan 8.230 nan 0.000 0.550 126 D N 6.871 127.216 120.400 -0.090 0.000 2.339 126 D HA 0.390 5.031 4.640 0.001 0.000 0.241 126 D C -1.435 174.818 176.300 -0.077 0.000 1.183 126 D CA -1.662 52.295 54.000 -0.071 0.000 0.859 126 D CB 1.572 42.341 40.800 -0.052 0.000 1.067 126 D HN 0.563 nan 8.370 nan 0.000 0.484 127 P HA 0.093 nan 4.420 nan 0.000 0.258 127 P C -0.162 177.090 177.300 -0.081 0.000 1.416 127 P CA -0.308 62.739 63.100 -0.088 0.000 0.927 127 P CB -0.004 31.677 31.700 -0.032 0.000 1.444 128 T N 0.882 115.396 114.554 -0.066 0.000 2.871 128 T HA 0.310 4.661 4.350 0.001 0.000 0.296 128 T C 1.479 176.136 174.700 -0.072 0.000 0.998 128 T CA 1.763 63.832 62.100 -0.051 0.000 1.162 128 T CB -0.151 68.693 68.868 -0.039 0.000 0.947 128 T HN 0.393 nan 8.240 nan 0.000 0.536 129 G N 2.385 111.152 108.800 -0.055 0.000 2.175 129 G HA2 -0.288 3.673 3.960 0.001 0.000 0.244 129 G HA3 -0.288 3.673 3.960 0.001 0.000 0.244 129 G C 1.127 175.979 174.900 -0.080 0.000 0.982 129 G CA 0.248 45.310 45.100 -0.064 0.000 0.641 129 G HN 0.710 nan 8.290 nan 0.000 0.527 130 V N 2.118 121.979 119.914 -0.088 0.000 2.469 130 V HA -0.085 4.036 4.120 0.001 0.000 0.251 130 V C 2.348 178.458 176.094 0.026 0.000 1.064 130 V CA 3.005 65.258 62.300 -0.079 0.000 1.066 130 V CB -0.242 31.581 31.823 0.000 0.000 0.667 130 V HN 0.670 nan 8.190 nan 0.000 0.461 131 D N 0.295 120.716 120.400 0.036 0.000 2.338 131 D HA 0.001 4.642 4.640 0.001 0.000 0.239 131 D C 0.960 177.269 176.300 0.015 0.000 1.095 131 D CA 0.754 54.779 54.000 0.041 0.000 0.888 131 D CB -0.346 40.477 40.800 0.038 0.000 0.899 131 D HN 0.639 nan 8.370 nan 0.000 0.525 132 S N -0.880 114.818 115.700 -0.003 0.000 2.745 132 S HA 0.210 4.681 4.470 0.001 0.000 0.292 132 S C 0.964 175.560 174.600 -0.007 0.000 1.133 132 S CA -0.795 57.399 58.200 -0.009 0.000 0.998 132 S CB 2.060 65.247 63.200 -0.022 0.000 1.087 132 S HN 0.036 nan 8.310 nan 0.000 0.551 133 E N -0.229 119.966 120.200 -0.008 0.000 2.463 133 E HA -0.154 4.197 4.350 0.001 0.000 0.201 133 E C 1.405 177.998 176.600 -0.012 0.000 1.045 133 E CA 1.144 57.540 56.400 -0.006 0.000 0.872 133 E CB 0.034 29.730 29.700 -0.006 0.000 0.797 133 E HN 0.814 nan 8.360 nan 0.000 0.538 134 E N -1.208 118.978 120.200 -0.024 0.000 2.474 134 E HA 0.137 4.488 4.350 0.001 0.000 0.215 134 E C 0.683 177.248 176.600 -0.058 0.000 0.867 134 E CA 0.604 56.984 56.400 -0.033 0.000 1.135 134 E CB 0.621 30.302 29.700 -0.032 0.000 1.147 134 E HN 0.223 nan 8.360 nan 0.000 0.534 135 G N 0.526 109.279 108.800 -0.078 0.000 2.693 135 G HA2 -0.235 3.726 3.960 0.001 0.000 0.226 135 G HA3 -0.235 3.726 3.960 0.001 0.000 0.226 135 G C -0.764 174.006 174.900 -0.217 0.000 1.354 135 G CA -0.252 44.757 45.100 -0.152 0.000 0.873 135 G HN 0.623 nan 8.290 nan 0.000 0.562 136 V N -0.660 119.021 119.914 -0.389 0.000 3.007 136 V HA 0.834 4.955 4.120 0.001 0.000 0.311 136 V C 0.059 175.951 176.094 -0.337 0.000 1.120 136 V CA 0.342 62.430 62.300 -0.353 0.000 0.980 136 V CB 2.311 33.888 31.823 -0.410 0.000 1.033 136 V HN 1.473 nan 8.190 nan 0.000 0.429 137 T N 4.528 118.992 114.554 -0.151 0.000 2.794 137 T HA 0.609 4.960 4.350 0.001 0.000 0.280 137 T C -0.728 173.987 174.700 0.026 0.000 0.987 137 T CA -0.194 61.885 62.100 -0.036 0.000 0.993 137 T CB 0.888 69.749 68.868 -0.013 0.000 0.939 137 T HN 0.827 nan 8.240 nan 0.000 0.449 138 c N 2.423 121.114 118.600 0.151 0.000 2.889 138 c HA 0.969 5.540 4.570 0.001 0.000 0.307 138 c C -0.144 174.090 174.090 0.240 0.000 1.251 138 c CA -0.572 55.892 56.329 0.225 0.000 1.593 138 c CB 1.287 44.009 42.510 0.354 0.000 2.104 138 c HN 1.047 nan 8.230 nan 0.000 0.476 139 A N 1.124 124.093 122.820 0.250 0.000 2.449 139 A HA 0.863 5.184 4.320 0.001 0.000 0.302 139 A C -1.479 176.165 177.584 0.101 0.000 1.048 139 A CA -0.455 51.652 52.037 0.117 0.000 0.708 139 A CB 1.615 20.657 19.000 0.070 0.000 1.274 139 A HN 1.284 nan 8.150 nan 0.000 0.410 140 V N 2.311 122.157 119.914 -0.113 0.000 2.668 140 V HA 0.517 4.638 4.120 0.001 0.000 0.304 140 V C -0.992 174.928 176.094 -0.290 0.000 1.071 140 V CA -0.694 61.452 62.300 -0.256 0.000 0.894 140 V CB 1.885 33.325 31.823 -0.639 0.000 1.008 140 V HN 0.911 nan 8.190 nan 0.000 0.425 141 K N 5.869 126.114 120.400 -0.259 0.000 2.172 141 K HA 0.589 4.910 4.320 0.001 0.000 0.276 141 K C -1.344 174.861 176.600 -0.658 0.000 1.013 141 K CA -0.048 56.076 56.287 -0.271 0.000 0.913 141 K CB 1.312 33.756 32.500 -0.094 0.000 1.055 141 K HN 0.553 nan 8.250 nan 0.000 0.461 142 F N 0.418 120.158 119.950 -0.350 0.000 2.480 142 F HA 0.655 5.183 4.527 0.001 0.000 0.329 142 F C 0.824 176.392 175.800 -0.386 0.000 1.091 142 F CA -0.381 57.416 58.000 -0.338 0.000 0.972 142 F CB 2.401 41.391 39.000 -0.016 0.000 1.150 142 F HN 0.631 nan 8.300 nan 0.000 0.467 143 G N 0.209 108.896 108.800 -0.188 0.000 2.451 143 G HA2 0.366 4.327 3.960 0.001 0.000 0.292 143 G HA3 0.366 4.327 3.960 0.001 0.000 0.292 143 G C -1.637 173.451 174.900 0.313 0.000 1.427 143 G CA -0.924 44.205 45.100 0.048 0.000 0.792 143 G HN 0.657 nan 8.290 nan 0.000 0.498 144 S N -0.499 115.419 115.700 0.364 0.000 2.562 144 S HA 0.153 4.624 4.470 0.001 0.000 0.281 144 S C 1.023 175.962 174.600 0.565 0.000 1.333 144 S CA 0.134 58.592 58.200 0.430 0.000 1.052 144 S CB 0.396 63.840 63.200 0.406 0.000 0.884 144 S HN 0.647 nan 8.310 nan 0.000 0.506 145 W N 4.010 125.488 121.300 0.298 0.000 2.443 145 W HA -0.002 4.658 4.660 0.001 0.000 0.296 145 W C 1.360 177.966 176.519 0.146 0.000 1.202 145 W CA 1.366 58.838 57.345 0.210 0.000 1.312 145 W CB 0.036 29.577 29.460 0.135 0.000 1.120 145 W HN 0.733 nan 8.180 nan 0.000 0.536 146 V N -3.193 116.824 119.914 0.171 0.000 3.604 146 V HA 0.252 4.372 4.120 0.001 0.000 0.277 146 V C -0.519 175.506 176.094 -0.115 0.000 1.399 146 V CA -0.129 62.132 62.300 -0.065 0.000 1.034 146 V CB -0.896 30.851 31.823 -0.128 0.000 0.824 146 V HN -0.023 nan 8.190 nan 0.000 0.439 147 Y N 2.711 123.091 120.300 0.134 0.000 2.328 147 Y HA 0.687 5.238 4.550 0.001 0.000 0.337 147 Y C 1.179 177.015 175.900 -0.106 0.000 1.008 147 Y CA -0.060 58.069 58.100 0.049 0.000 1.129 147 Y CB 1.519 40.027 38.460 0.081 0.000 1.185 147 Y HN 0.300 nan 8.280 nan 0.000 0.476 148 S N 0.986 116.567 115.700 -0.199 0.000 2.626 148 S HA 0.218 4.689 4.470 0.001 0.000 0.257 148 S C 1.530 175.905 174.600 -0.376 0.000 1.288 148 S CA -0.229 57.489 58.200 -0.804 0.000 0.980 148 S CB 0.808 63.474 63.200 -0.890 0.000 0.975 148 S HN 0.922 nan 8.310 nan 0.000 0.577 149 G N -0.592 107.912 108.800 -0.492 0.000 2.559 149 G HA2 0.006 3.967 3.960 0.001 0.000 0.216 149 G HA3 0.006 3.967 3.960 0.001 0.000 0.216 149 G C 0.652 175.520 174.900 -0.054 0.000 1.126 149 G CA 0.087 45.041 45.100 -0.244 0.000 0.778 149 G HN 0.592 nan 8.290 nan 0.000 0.543 150 F N 0.650 120.534 119.950 -0.109 0.000 2.558 150 F HA 0.217 4.745 4.527 0.001 0.000 0.298 150 F C 2.234 178.014 175.800 -0.032 0.000 1.119 150 F CA 0.344 58.313 58.000 -0.053 0.000 1.451 150 F CB 0.224 39.200 39.000 -0.039 0.000 1.091 150 F HN 0.212 nan 8.300 nan 0.000 0.563 151 E N -0.703 119.586 120.200 0.148 0.000 2.279 151 E HA 0.263 4.614 4.350 0.001 0.000 0.199 151 E C 0.256 176.845 176.600 -0.017 0.000 0.893 151 E CA 0.386 56.833 56.400 0.078 0.000 0.978 151 E CB 0.780 30.586 29.700 0.178 0.000 0.964 151 E HN 0.041 nan 8.360 nan 0.000 0.486 152 I N 2.031 122.595 120.570 -0.009 0.000 2.382 152 I HA 0.203 4.374 4.170 0.001 0.000 0.285 152 I C -0.995 175.131 176.117 0.015 0.000 1.007 152 I CA -0.732 60.555 61.300 -0.021 0.000 1.142 152 I CB 1.407 39.398 38.000 -0.015 0.000 1.289 152 I HN -0.023 nan 8.210 nan 0.000 0.453 153 D N 8.056 128.471 120.400 0.025 0.000 2.380 153 D HA 0.326 4.967 4.640 0.001 0.000 0.230 153 D C -0.290 176.036 176.300 0.042 0.000 1.154 153 D CA -0.119 53.899 54.000 0.031 0.000 0.859 153 D CB 0.830 41.654 40.800 0.039 0.000 1.045 153 D HN 0.319 nan 8.370 nan 0.000 0.495 154 L N 3.083 124.333 121.223 0.044 0.000 2.453 154 L HA 0.395 4.736 4.340 0.001 0.000 0.261 154 L C 0.680 177.577 176.870 0.045 0.000 1.179 154 L CA -0.111 54.761 54.840 0.053 0.000 0.813 154 L CB 0.807 42.903 42.059 0.062 0.000 1.110 154 L HN 0.286 nan 8.230 nan 0.000 0.466 155 K N 0.127 120.553 120.400 0.044 0.000 2.568 155 K HA 0.439 4.759 4.320 0.001 0.000 0.273 155 K C -1.214 175.403 176.600 0.028 0.000 0.951 155 K CA -0.555 55.753 56.287 0.035 0.000 0.854 155 K CB 2.298 34.820 32.500 0.036 0.000 1.424 155 K HN 0.724 nan 8.250 nan 0.000 0.427 156 T N -1.700 112.867 114.554 0.022 0.000 2.932 156 T HA 0.356 4.706 4.350 0.001 0.000 0.289 156 T C 0.140 174.844 174.700 0.008 0.000 1.039 156 T CA -0.684 61.424 62.100 0.013 0.000 1.024 156 T CB 1.486 70.365 68.868 0.019 0.000 1.090 156 T HN 0.434 nan 8.240 nan 0.000 0.496 157 D N 0.089 120.489 120.400 -0.000 0.000 2.327 157 D HA 0.162 4.803 4.640 0.001 0.000 0.205 157 D C 0.638 176.938 176.300 0.000 0.000 0.989 157 D CA 0.858 54.858 54.000 -0.001 0.000 0.873 157 D CB 0.819 41.615 40.800 -0.006 0.000 0.955 157 D HN 0.682 nan 8.370 nan 0.000 0.515 158 T N -0.974 113.580 114.554 0.001 0.000 2.821 158 T HA 0.170 4.521 4.350 0.001 0.000 0.306 158 T C -0.802 173.902 174.700 0.005 0.000 1.313 158 T CA -0.629 61.472 62.100 0.002 0.000 1.012 158 T CB 1.705 70.572 68.868 -0.001 0.000 1.298 158 T HN -0.380 nan 8.240 nan 0.000 0.502 159 D N 0.913 121.316 120.400 0.005 0.000 2.348 159 D HA 0.108 4.749 4.640 0.001 0.000 0.211 159 D C 0.315 176.616 176.300 0.000 0.000 0.998 159 D CA 0.489 54.492 54.000 0.005 0.000 0.873 159 D CB 0.364 41.166 40.800 0.004 0.000 0.925 159 D HN 0.354 nan 8.370 nan 0.000 0.524 160 Q N 1.015 120.813 119.800 -0.002 0.000 2.288 160 Q HA 0.197 4.538 4.340 0.001 0.000 0.258 160 Q C -0.021 175.974 176.000 -0.008 0.000 0.957 160 Q CA -0.302 55.497 55.803 -0.008 0.000 0.919 160 Q CB 1.823 30.557 28.738 -0.007 0.000 1.185 160 Q HN -0.050 nan 8.270 nan 0.000 0.408 161 V N 2.696 122.600 119.914 -0.016 0.000 2.655 161 V HA -0.073 4.048 4.120 0.001 0.000 0.300 161 V C 0.553 176.634 176.094 -0.021 0.000 1.044 161 V CA -0.237 62.053 62.300 -0.016 0.000 1.095 161 V CB 0.694 32.492 31.823 -0.043 0.000 0.952 161 V HN 0.627 nan 8.190 nan 0.000 0.485 162 D N 4.289 124.672 120.400 -0.029 0.000 2.358 162 D HA 0.166 4.807 4.640 0.001 0.000 0.258 162 D C 0.295 176.590 176.300 -0.008 0.000 1.223 162 D CA 0.231 54.215 54.000 -0.027 0.000 0.886 162 D CB 0.691 41.458 40.800 -0.056 0.000 1.120 162 D HN 0.471 nan 8.370 nan 0.000 0.482 163 L N 2.960 124.194 121.223 0.019 0.000 3.066 163 L HA 0.077 4.418 4.340 0.001 0.000 0.265 163 L C 1.808 178.736 176.870 0.097 0.000 1.232 163 L CA -0.162 54.718 54.840 0.065 0.000 1.031 163 L CB 0.162 42.229 42.059 0.014 0.000 1.379 163 L HN 0.324 nan 8.230 nan 0.000 0.563 164 S N -2.161 113.581 115.700 0.070 0.000 2.481 164 S HA -0.031 4.440 4.470 0.001 0.000 0.231 164 S C 1.384 176.044 174.600 0.100 0.000 0.996 164 S CA 0.581 58.826 58.200 0.075 0.000 0.942 164 S CB 0.016 63.249 63.200 0.056 0.000 0.768 164 S HN 0.303 nan 8.310 nan 0.000 0.520 165 S N 0.076 115.847 115.700 0.118 0.000 2.663 165 S HA 0.320 4.791 4.470 0.001 0.000 0.243 165 S C -0.323 174.368 174.600 0.151 0.000 1.009 165 S CA -0.729 57.548 58.200 0.128 0.000 0.988 165 S CB -0.224 63.057 63.200 0.134 0.000 0.896 165 S HN 0.595 nan 8.310 nan 0.000 0.502 166 Y N 2.932 123.277 120.300 0.075 0.000 2.620 166 Y HA 0.084 4.635 4.550 0.001 0.000 0.330 166 Y C 0.186 176.175 175.900 0.147 0.000 1.186 166 Y CA -0.766 57.392 58.100 0.097 0.000 1.467 166 Y CB 0.074 38.572 38.460 0.064 0.000 1.262 166 Y HN 0.321 nan 8.280 nan 0.000 0.550 167 Y N 6.692 126.649 120.300 -0.571 0.000 2.834 167 Y HA 0.100 4.651 4.550 0.002 0.000 0.355 167 Y C 1.118 176.926 175.900 -0.154 0.000 1.287 167 Y CA -0.347 57.549 58.100 -0.340 0.000 1.647 167 Y CB 0.083 38.320 38.460 -0.372 0.000 1.221 167 Y HN 0.806 nan 8.280 nan 0.000 0.519 168 A N 3.697 126.414 122.820 -0.172 0.000 1.986 168 A HA -0.179 4.142 4.320 0.001 0.000 0.220 168 A C 1.980 179.318 177.584 -0.411 0.000 1.171 168 A CA 2.101 54.028 52.037 -0.185 0.000 0.640 168 A CB -0.420 18.531 19.000 -0.081 0.000 0.811 168 A HN 0.653 nan 8.150 nan 0.000 0.451 169 S N -0.657 114.425 115.700 -1.029 0.000 2.575 169 S HA 0.236 4.706 4.470 0.001 0.000 0.237 169 S C 0.700 174.815 174.600 -0.807 0.000 0.975 169 S CA 0.205 57.920 58.200 -0.808 0.000 0.960 169 S CB -0.136 62.731 63.200 -0.555 0.000 0.822 169 S HN 0.591 nan 8.310 nan 0.000 0.472 170 S N 1.502 116.719 115.700 -0.805 0.000 2.564 170 S HA 0.031 4.502 4.470 0.001 0.000 0.263 170 S C 1.263 175.818 174.600 -0.075 0.000 1.378 170 S CA 0.279 58.395 58.200 -0.141 0.000 0.996 170 S CB 0.524 63.760 63.200 0.061 0.000 0.881 170 S HN 0.304 nan 8.310 nan 0.000 0.555 171 K N 0.698 121.076 120.400 -0.035 0.000 2.356 171 K HA 0.233 4.554 4.320 0.001 0.000 0.195 171 K C -0.880 175.394 176.600 -0.542 0.000 1.037 171 K CA 0.700 56.818 56.287 -0.280 0.000 1.014 171 K CB 0.062 32.376 32.500 -0.310 0.000 0.815 171 K HN 0.611 nan 8.250 nan 0.000 0.507 172 Y N 0.909 121.306 120.300 0.161 0.000 2.409 172 Y HA 0.295 4.846 4.550 0.001 0.000 0.343 172 Y C -0.411 175.624 175.900 0.225 0.000 0.973 172 Y CA -1.453 56.773 58.100 0.210 0.000 1.064 172 Y CB 1.495 40.094 38.460 0.232 0.000 1.207 172 Y HN 0.001 nan 8.280 nan 0.000 0.452 173 E N 2.973 123.346 120.200 0.288 0.000 2.191 173 E HA 0.503 4.854 4.350 0.001 0.000 0.274 173 E C -1.204 175.438 176.600 0.070 0.000 0.948 173 E CA -0.772 55.714 56.400 0.143 0.000 0.802 173 E CB 1.288 31.041 29.700 0.088 0.000 1.137 173 E HN 0.430 nan 8.360 nan 0.000 0.397 174 I N 4.946 125.415 120.570 -0.169 0.000 2.352 174 I HA 0.045 4.216 4.170 0.001 0.000 0.290 174 I C 1.029 177.107 176.117 -0.065 0.000 1.036 174 I CA -0.301 60.904 61.300 -0.158 0.000 1.336 174 I CB 0.777 38.532 38.000 -0.409 0.000 1.407 174 I HN 0.821 nan 8.210 nan 0.000 0.497 175 L N 4.401 125.628 121.223 0.007 0.000 2.249 175 L HA 0.051 4.392 4.340 0.001 0.000 0.207 175 L C 0.751 177.613 176.870 -0.012 0.000 1.090 175 L CA 0.562 55.402 54.840 -0.000 0.000 0.802 175 L CB -0.189 41.877 42.059 0.012 0.000 0.947 175 L HN 0.814 nan 8.230 nan 0.000 0.453 176 S N -0.884 114.810 115.700 -0.010 0.000 2.558 176 S HA 0.730 5.201 4.470 0.001 0.000 0.277 176 S C -1.247 173.342 174.600 -0.018 0.000 1.143 176 S CA -0.297 57.893 58.200 -0.016 0.000 0.865 176 S CB 1.998 65.194 63.200 -0.007 0.000 1.102 176 S HN 0.089 nan 8.310 nan 0.000 0.454 177 A N 2.114 124.914 122.820 -0.033 0.000 2.530 177 A HA 0.793 5.113 4.320 0.001 0.000 0.279 177 A C -0.155 177.401 177.584 -0.046 0.000 1.109 177 A CA -0.183 51.826 52.037 -0.046 0.000 0.763 177 A CB 0.830 19.789 19.000 -0.069 0.000 1.257 177 A HN 1.795 nan 8.150 nan 0.000 0.424 178 T N -0.151 114.376 114.554 -0.045 0.000 2.932 178 T HA 0.760 5.111 4.350 0.001 0.000 0.289 178 T C -0.635 174.033 174.700 -0.053 0.000 1.039 178 T CA -0.687 61.391 62.100 -0.036 0.000 1.024 178 T CB 1.598 70.454 68.868 -0.020 0.000 1.090 178 T HN 0.860 nan 8.240 nan 0.000 0.496 179 Q N 0.557 120.342 119.800 -0.026 0.000 2.337 179 Q HA 0.556 4.896 4.340 0.001 0.000 0.264 179 Q C -1.493 174.516 176.000 0.015 0.000 1.007 179 Q CA -0.866 54.931 55.803 -0.010 0.000 0.727 179 Q CB 1.453 30.225 28.738 0.057 0.000 1.256 179 Q HN 0.603 nan 8.270 nan 0.000 0.467 180 T N 2.108 116.670 114.554 0.013 0.000 2.809 180 T HA 0.351 4.701 4.350 0.001 0.000 0.284 180 T C -0.466 174.252 174.700 0.029 0.000 0.992 180 T CA -0.704 61.407 62.100 0.019 0.000 0.957 180 T CB 1.363 70.237 68.868 0.011 0.000 0.942 180 T HN 0.539 nan 8.240 nan 0.000 0.439 181 R N 2.886 123.405 120.500 0.031 0.000 2.522 181 R HA 0.136 4.477 4.340 0.001 0.000 0.284 181 R C -0.461 175.855 176.300 0.028 0.000 1.032 181 R CA 0.393 56.513 56.100 0.034 0.000 1.049 181 R CB 0.362 30.680 30.300 0.030 0.000 0.956 181 R HN 0.626 nan 8.270 nan 0.000 0.422 182 Q N 2.729 122.547 119.800 0.031 0.000 2.347 182 Q HA 0.394 4.735 4.340 0.001 0.000 0.271 182 Q C -1.403 174.607 176.000 0.016 0.000 1.064 182 Q CA -0.992 54.825 55.803 0.024 0.000 0.800 182 Q CB 3.026 31.783 28.738 0.032 0.000 1.304 182 Q HN 0.361 nan 8.270 nan 0.000 0.438 183 V N 2.152 122.063 119.914 -0.004 0.000 2.513 183 V HA 0.442 4.563 4.120 0.001 0.000 0.299 183 V C -0.745 175.307 176.094 -0.070 0.000 1.035 183 V CA -0.587 61.685 62.300 -0.046 0.000 0.889 183 V CB 1.835 33.629 31.823 -0.049 0.000 0.988 183 V HN 0.701 nan 8.190 nan 0.000 0.440 184 Q N 1.947 121.653 119.800 -0.156 0.000 2.305 184 Q HA 0.547 4.887 4.340 0.001 0.000 0.271 184 Q C -1.304 174.434 176.000 -0.437 0.000 1.046 184 Q CA -0.410 55.267 55.803 -0.210 0.000 0.798 184 Q CB 2.100 30.759 28.738 -0.132 0.000 1.286 184 Q HN 0.886 nan 8.270 nan 0.000 0.435 185 H N 0.688 119.504 119.070 -0.424 0.000 2.649 185 H HA 0.727 5.284 4.556 0.001 0.000 0.337 185 H C -1.215 173.544 175.328 -0.949 0.000 1.282 185 H CA -0.202 55.572 56.048 -0.457 0.000 1.333 185 H CB 1.164 30.800 29.762 -0.210 0.000 1.787 185 H HN 0.520 nan 8.280 nan 0.000 0.632 186 Y N -1.563 118.827 120.300 0.150 0.000 2.552 186 Y HA 0.127 4.678 4.550 0.002 0.000 0.337 186 Y C 0.915 176.847 175.900 0.053 0.000 1.094 186 Y CA -0.867 57.258 58.100 0.041 0.000 1.028 186 Y CB 1.728 40.154 38.460 -0.057 0.000 1.321 186 Y HN 0.643 nan 8.280 nan 0.000 0.456 187 S N -1.066 114.745 115.700 0.184 0.000 2.402 187 S HA -0.212 4.259 4.470 0.001 0.000 0.229 187 S C 1.945 176.599 174.600 0.091 0.000 1.021 187 S CA 1.119 59.379 58.200 0.100 0.000 0.974 187 S CB -0.952 62.287 63.200 0.065 0.000 0.800 187 S HN 0.927 nan 8.310 nan 0.000 0.484 188 C N 1.208 120.565 119.300 0.094 0.000 2.391 188 C HA -0.007 4.453 4.460 0.001 0.000 0.276 188 C C 1.221 176.266 174.990 0.091 0.000 1.217 188 C CA -0.775 58.283 59.018 0.066 0.000 1.766 188 C CB -1.986 25.774 27.740 0.032 0.000 2.046 188 C HN 0.608 nan 8.230 nan 0.000 0.475 189 C N 0.606 119.989 119.300 0.139 0.000 2.381 189 C HA 0.440 4.901 4.460 0.001 0.000 0.328 189 C C -1.058 174.044 174.990 0.188 0.000 1.190 189 C CA -0.620 58.498 59.018 0.167 0.000 1.369 189 C CB 0.788 28.660 27.740 0.220 0.000 2.029 189 C HN 0.302 nan 8.230 nan 0.000 0.448 190 P HA -0.166 nan 4.420 nan 0.000 0.219 190 P C 0.083 177.498 177.300 0.191 0.000 1.145 190 P CA 1.466 64.694 63.100 0.214 0.000 0.813 190 P CB 0.179 32.038 31.700 0.264 0.000 0.771 191 E N 0.560 120.810 120.200 0.085 0.000 2.259 191 E HA 0.187 4.538 4.350 0.001 0.000 0.281 191 E C -2.144 174.260 176.600 -0.327 0.000 1.027 191 E CA -2.261 53.928 56.400 -0.352 0.000 0.838 191 E CB 0.054 29.604 29.700 -0.250 0.000 1.066 191 E HN 0.239 nan 8.360 nan 0.000 0.401 192 P HA 0.101 nan 4.420 nan 0.000 0.278 192 P C -1.232 175.772 177.300 -0.494 0.000 1.238 192 P CA -0.248 62.401 63.100 -0.752 0.000 0.794 192 P CB 0.585 31.863 31.700 -0.702 0.000 0.955 193 Y N 1.075 121.158 120.300 -0.362 0.000 2.429 193 Y HA 0.485 5.035 4.550 0.001 0.000 0.342 193 Y C 0.480 176.326 175.900 -0.091 0.000 1.004 193 Y CA -0.615 57.400 58.100 -0.141 0.000 1.075 193 Y CB 1.577 40.026 38.460 -0.018 0.000 1.214 193 Y HN 0.163 nan 8.280 nan 0.000 0.455 194 I N 2.926 123.551 120.570 0.092 0.000 2.474 194 I HA 0.351 4.522 4.170 0.001 0.000 0.294 194 I C -0.930 175.270 176.117 0.138 0.000 1.005 194 I CA -0.426 60.918 61.300 0.073 0.000 1.113 194 I CB 1.691 39.708 38.000 0.028 0.000 1.289 194 I HN 0.664 nan 8.210 nan 0.000 0.436 195 D N 4.289 124.753 120.400 0.106 0.000 2.523 195 D HA 0.618 5.259 4.640 0.001 0.000 0.236 195 D C -1.362 174.975 176.300 0.061 0.000 1.094 195 D CA -0.695 53.346 54.000 0.069 0.000 0.942 195 D CB 1.780 42.615 40.800 0.058 0.000 1.447 195 D HN 0.128 nan 8.370 nan 0.000 0.479 196 V N 1.446 121.405 119.914 0.075 0.000 2.347 196 V HA 0.354 4.475 4.120 0.001 0.000 0.280 196 V C -0.383 175.766 176.094 0.092 0.000 1.021 196 V CA -0.850 61.511 62.300 0.102 0.000 0.847 196 V CB 0.930 32.850 31.823 0.161 0.000 0.990 196 V HN 0.609 nan 8.190 nan 0.000 0.444 197 N N 4.596 123.321 118.700 0.041 0.000 2.415 197 N HA 0.210 4.951 4.740 0.001 0.000 0.246 197 N C -0.747 174.736 175.510 -0.044 0.000 1.078 197 N CA -0.400 52.653 53.050 0.004 0.000 0.942 197 N CB 0.917 39.408 38.487 0.007 0.000 1.140 197 N HN 0.548 nan 8.380 nan 0.000 0.501 198 L N 5.337 126.497 121.223 -0.105 0.000 2.325 198 L HA 0.366 4.706 4.340 0.001 0.000 0.284 198 L C -1.079 175.699 176.870 -0.154 0.000 1.089 198 L CA -0.205 54.491 54.840 -0.239 0.000 0.836 198 L CB 0.510 42.276 42.059 -0.488 0.000 1.184 198 L HN 0.257 nan 8.230 nan 0.000 0.444 199 V N 6.338 126.193 119.914 -0.098 0.000 2.378 199 V HA 0.463 4.584 4.120 0.001 0.000 0.288 199 V C -0.331 175.756 176.094 -0.012 0.000 1.016 199 V CA -0.694 61.589 62.300 -0.029 0.000 0.840 199 V CB 1.634 33.452 31.823 -0.009 0.000 0.994 199 V HN 0.467 nan 8.190 nan 0.000 0.431 200 V N 4.693 124.638 119.914 0.051 0.000 2.409 200 V HA 0.472 4.593 4.120 0.001 0.000 0.291 200 V C -0.018 176.205 176.094 0.214 0.000 1.020 200 V CA -0.885 61.479 62.300 0.106 0.000 0.848 200 V CB 1.703 33.587 31.823 0.102 0.000 0.990 200 V HN 0.823 nan 8.190 nan 0.000 0.430 201 K N 5.353 125.844 120.400 0.151 0.000 2.213 201 K HA 0.702 5.023 4.320 0.001 0.000 0.270 201 K C -1.162 175.563 176.600 0.209 0.000 1.002 201 K CA -0.391 55.967 56.287 0.118 0.000 0.868 201 K CB 1.036 33.553 32.500 0.029 0.000 1.093 201 K HN 0.658 nan 8.250 nan 0.000 0.454 202 F N 1.351 121.298 119.950 -0.005 0.000 2.685 202 F HA 0.641 5.169 4.527 0.002 0.000 0.315 202 F C -1.094 174.736 175.800 0.050 0.000 1.126 202 F CA -1.279 56.730 58.000 0.015 0.000 0.950 202 F CB 1.090 40.106 39.000 0.027 0.000 1.360 202 F HN 0.512 nan 8.300 nan 0.000 0.469 203 R N -0.093 120.560 120.500 0.255 0.000 2.795 203 R HA 0.469 4.809 4.340 0.001 0.000 0.268 203 R C -1.676 174.849 176.300 0.376 0.000 1.041 203 R CA -1.025 55.183 56.100 0.180 0.000 0.927 203 R CB 1.590 31.930 30.300 0.067 0.000 1.235 203 R HN 0.783 nan 8.270 nan 0.000 0.463 204 E N 1.745 122.111 120.200 0.277 0.000 2.351 204 E HA 0.022 4.373 4.350 0.001 0.000 0.266 204 E C -0.042 176.593 176.600 0.059 0.000 1.031 204 E CA -0.192 56.301 56.400 0.154 0.000 0.911 204 E CB 0.766 30.520 29.700 0.090 0.000 0.986 204 E HN 0.390 nan 8.360 nan 0.000 0.446 205 R N 0.000 120.500 120.500 0.000 0.000 2.786 205 R HA 0.000 4.341 4.340 0.001 0.000 0.208 205 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 205 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535