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 1qxh_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQTVHFQGNP VTVANSIPQA GSKAQTFTLV AKDLSDVTLG QFAGKRKVLN DATA SEQUENCE IFPSIDTGVc AASVRKFNQL ATEIDNTVVL CISADLPFAQ SRFcGAEGLN DATA SEQUENCE NVITLSTFRN AEFLQAYGVA IADGPLKGLA ARAVVVIDEN DNVIFSQLVD DATA SEQUENCE EITTEPDYEA ALAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.570 174.600 -0.050 0.000 1.055 2 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 2 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 3 Q N -0.114 119.652 119.800 -0.057 0.000 2.501 3 Q HA 0.779 5.119 4.340 0.000 0.000 0.288 3 Q C -1.615 174.340 176.000 -0.075 0.000 1.051 3 Q CA -0.958 54.808 55.803 -0.061 0.000 0.788 3 Q CB 1.925 30.625 28.738 -0.063 0.000 1.469 3 Q HN 0.488 nan 8.270 nan 0.000 0.416 4 T N 1.211 115.711 114.554 -0.090 0.000 2.812 4 T HA 0.596 4.946 4.350 0.000 0.000 0.282 4 T C -0.038 174.536 174.700 -0.210 0.000 0.990 4 T CA -0.429 61.586 62.100 -0.142 0.000 0.960 4 T CB 1.365 70.150 68.868 -0.138 0.000 0.948 4 T HN 0.578 nan 8.240 nan 0.000 0.438 5 V N 0.246 119.997 119.914 -0.271 0.000 3.204 5 V HA 0.747 4.867 4.120 0.000 0.000 0.308 5 V C -1.111 174.660 176.094 -0.538 0.000 1.324 5 V CA -1.006 61.115 62.300 -0.297 0.000 1.042 5 V CB 1.845 33.622 31.823 -0.078 0.000 1.167 5 V HN 0.878 nan 8.190 nan 0.000 0.478 6 H N -0.349 118.751 119.070 0.051 0.000 2.851 6 H HA 0.594 5.150 4.556 0.000 0.000 0.372 6 H C -2.048 173.372 175.328 0.153 0.000 1.158 6 H CA -0.312 55.782 56.048 0.076 0.000 1.159 6 H CB 2.630 32.414 29.762 0.035 0.000 1.757 6 H HN 0.705 nan 8.280 nan 0.000 0.546 7 F N 2.172 122.188 119.950 0.110 0.000 2.496 7 F HA 0.181 4.708 4.527 0.000 0.000 0.341 7 F C 0.390 176.226 175.800 0.061 0.000 1.134 7 F CA -0.570 57.467 58.000 0.062 0.000 0.968 7 F CB 0.727 39.746 39.000 0.032 0.000 1.205 7 F HN 0.699 nan 8.300 nan 0.000 0.436 8 Q N 4.405 123.932 119.800 -0.456 0.000 2.475 8 Q HA -0.223 4.117 4.340 0.000 0.000 0.280 8 Q C 1.137 177.020 176.000 -0.195 0.000 1.234 8 Q CA 1.125 56.668 55.803 -0.434 0.000 0.873 8 Q CB -1.542 26.759 28.738 -0.728 0.000 1.256 8 Q HN 1.452 nan 8.270 nan 0.000 0.475 9 G N -1.185 107.568 108.800 -0.079 0.000 2.225 9 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 9 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 9 G C -0.002 174.932 174.900 0.057 0.000 0.988 9 G CA 0.129 45.198 45.100 -0.052 0.000 0.625 9 G HN 0.338 nan 8.290 nan 0.000 0.527 10 N N 1.905 120.661 118.700 0.093 0.000 2.479 10 N HA 0.469 5.209 4.740 0.000 0.000 0.285 10 N C -2.698 172.936 175.510 0.207 0.000 1.075 10 N CA -1.279 51.855 53.050 0.139 0.000 0.967 10 N CB 1.354 39.902 38.487 0.101 0.000 1.137 10 N HN 0.062 nan 8.380 nan 0.000 0.472 11 P HA 0.034 nan 4.420 nan 0.000 0.265 11 P C -0.696 176.596 177.300 -0.015 0.000 1.193 11 P CA 0.128 63.234 63.100 0.011 0.000 0.765 11 P CB 0.687 32.398 31.700 0.017 0.000 0.823 12 V N 3.391 123.248 119.914 -0.095 0.000 2.686 12 V HA 0.291 4.411 4.120 0.000 0.000 0.306 12 V C 0.022 176.067 176.094 -0.082 0.000 1.065 12 V CA -0.444 61.828 62.300 -0.047 0.000 0.894 12 V CB 2.348 34.169 31.823 -0.003 0.000 1.004 12 V HN 0.403 nan 8.190 nan 0.000 0.424 13 T N 4.160 118.680 114.554 -0.058 0.000 2.845 13 T HA 0.579 4.929 4.350 0.000 0.000 0.288 13 T C -0.315 174.350 174.700 -0.059 0.000 0.980 13 T CA -0.220 61.844 62.100 -0.060 0.000 1.071 13 T CB 1.367 70.208 68.868 -0.045 0.000 0.941 13 T HN 0.387 nan 8.240 nan 0.000 0.487 14 V N 2.804 122.680 119.914 -0.063 0.000 2.487 14 V HA 0.633 4.754 4.120 0.000 0.000 0.298 14 V C 0.524 176.582 176.094 -0.061 0.000 1.028 14 V CA -1.334 60.928 62.300 -0.063 0.000 0.860 14 V CB 1.451 33.234 31.823 -0.067 0.000 0.991 14 V HN 1.129 nan 8.190 nan 0.000 0.427 15 A N 4.379 127.164 122.820 -0.059 0.000 2.555 15 A HA 0.311 4.631 4.320 0.000 0.000 0.233 15 A C 0.882 178.427 177.584 -0.065 0.000 1.060 15 A CA 0.894 52.897 52.037 -0.057 0.000 0.759 15 A CB -0.642 18.326 19.000 -0.054 0.000 0.995 15 A HN 1.193 nan 8.150 nan 0.000 0.506 16 N N -0.342 118.322 118.700 -0.059 0.000 1.161 16 N HA -0.216 4.524 4.740 0.000 0.000 0.111 16 N C -0.155 175.313 175.510 -0.069 0.000 0.779 16 N CA 1.737 54.749 53.050 -0.064 0.000 0.845 16 N CB -0.681 37.762 38.487 -0.073 0.000 1.034 16 N HN 0.806 nan 8.380 nan 0.000 0.629 17 S N -0.628 115.023 115.700 -0.081 0.000 2.547 17 S HA 0.518 4.988 4.470 0.000 0.000 0.281 17 S C -0.621 173.919 174.600 -0.101 0.000 1.118 17 S CA -0.711 57.439 58.200 -0.083 0.000 0.947 17 S CB 1.797 64.951 63.200 -0.076 0.000 1.053 17 S HN 0.507 nan 8.310 nan 0.000 0.482 18 I N 3.301 123.816 120.570 -0.092 0.000 2.754 18 I HA 0.204 4.374 4.170 0.000 0.000 0.285 18 I C -2.312 173.741 176.117 -0.108 0.000 1.166 18 I CA -1.902 59.343 61.300 -0.093 0.000 1.417 18 I CB 0.909 38.867 38.000 -0.071 0.000 1.382 18 I HN 0.341 nan 8.210 nan 0.000 0.588 19 P HA -0.008 nan 4.420 nan 0.000 0.264 19 P C -1.300 175.950 177.300 -0.083 0.000 1.193 19 P CA 0.088 63.108 63.100 -0.134 0.000 0.763 19 P CB 0.389 31.990 31.700 -0.165 0.000 0.810 20 Q N 1.639 121.391 119.800 -0.078 0.000 2.221 20 Q HA 0.513 4.853 4.340 0.000 0.000 0.242 20 Q C 0.043 176.014 176.000 -0.048 0.000 0.940 20 Q CA -0.733 55.027 55.803 -0.072 0.000 0.896 20 Q CB 1.175 29.873 28.738 -0.066 0.000 1.226 20 Q HN 0.456 nan 8.270 nan 0.000 0.463 21 A N 0.171 122.960 122.820 -0.052 0.000 2.520 21 A HA 0.437 4.757 4.320 0.000 0.000 0.245 21 A C 1.124 178.706 177.584 -0.004 0.000 1.072 21 A CA 0.991 53.021 52.037 -0.011 0.000 0.761 21 A CB -0.508 18.486 19.000 -0.011 0.000 1.004 21 A HN 0.943 nan 8.150 nan 0.000 0.499 22 G N 1.340 110.148 108.800 0.013 0.000 2.259 22 G HA2 -0.165 3.796 3.960 0.000 0.000 0.217 22 G HA3 -0.165 3.796 3.960 0.000 0.000 0.217 22 G C 0.714 175.615 174.900 0.002 0.000 1.001 22 G CA 0.683 45.789 45.100 0.009 0.000 0.627 22 G HN 2.080 nan 8.290 nan 0.000 0.501 23 S N -0.075 115.621 115.700 -0.007 0.000 2.645 23 S HA 0.677 5.147 4.470 0.000 0.000 0.266 23 S C -0.003 174.595 174.600 -0.003 0.000 1.258 23 S CA 0.314 58.504 58.200 -0.017 0.000 0.990 23 S CB 2.029 65.203 63.200 -0.043 0.000 0.967 23 S HN 0.711 nan 8.310 nan 0.000 0.556 24 K N 0.795 121.190 120.400 -0.010 0.000 2.227 24 K HA 0.580 4.900 4.320 0.000 0.000 0.280 24 K C -0.232 176.371 176.600 0.006 0.000 1.041 24 K CA -0.308 55.984 56.287 0.008 0.000 0.905 24 K CB 0.733 33.236 32.500 0.005 0.000 1.068 24 K HN 0.818 nan 8.250 nan 0.000 0.470 25 A N 4.904 127.757 122.820 0.056 0.000 2.492 25 A HA 0.138 4.459 4.320 0.000 0.000 0.254 25 A C -0.440 177.217 177.584 0.122 0.000 1.091 25 A CA -0.101 52.004 52.037 0.113 0.000 0.768 25 A CB -0.162 18.981 19.000 0.239 0.000 1.028 25 A HN 0.834 nan 8.150 nan 0.000 0.498 26 Q N 1.283 121.137 119.800 0.089 0.000 2.327 26 Q HA 0.300 4.640 4.340 0.000 0.000 0.254 26 Q C 0.722 176.921 176.000 0.331 0.000 0.952 26 Q CA -0.070 55.819 55.803 0.142 0.000 0.884 26 Q CB 0.723 29.492 28.738 0.052 0.000 1.224 26 Q HN 0.791 nan 8.270 nan 0.000 0.422 27 T N 1.246 115.906 114.554 0.176 0.000 2.734 27 T HA 0.364 4.714 4.350 0.000 0.000 0.314 27 T C -0.776 174.076 174.700 0.252 0.000 1.057 27 T CA -0.192 61.943 62.100 0.059 0.000 1.047 27 T CB 0.165 69.034 68.868 0.000 0.000 0.991 27 T HN 0.437 nan 8.240 nan 0.000 0.540 28 F N -1.204 118.856 119.950 0.182 0.000 2.719 28 F HA 0.601 5.128 4.527 0.000 0.000 0.309 28 F C -1.143 174.681 175.800 0.041 0.000 1.138 28 F CA -1.142 56.958 58.000 0.166 0.000 0.943 28 F CB 0.904 40.053 39.000 0.249 0.000 1.304 28 F HN 0.426 nan 8.300 nan 0.000 0.445 29 T N 3.626 118.383 114.554 0.337 0.000 2.809 29 T HA 0.769 5.119 4.350 0.000 0.000 0.284 29 T C -0.668 174.086 174.700 0.090 0.000 0.992 29 T CA -0.460 61.739 62.100 0.165 0.000 0.957 29 T CB 1.155 70.061 68.868 0.063 0.000 0.942 29 T HN 0.650 nan 8.240 nan 0.000 0.439 30 L N 2.027 123.284 121.223 0.057 0.000 2.257 30 L HA 0.769 5.109 4.340 0.000 0.000 0.257 30 L C -0.776 176.062 176.870 -0.053 0.000 1.033 30 L CA -1.428 53.361 54.840 -0.084 0.000 0.835 30 L CB 2.122 44.061 42.059 -0.200 0.000 1.398 30 L HN 0.295 nan 8.230 nan 0.000 0.429 31 V N 0.862 120.729 119.914 -0.078 0.000 2.398 31 V HA 0.603 4.723 4.120 0.000 0.000 0.286 31 V C 0.391 176.488 176.094 0.004 0.000 1.026 31 V CA -0.543 61.739 62.300 -0.030 0.000 0.868 31 V CB 1.315 33.125 31.823 -0.022 0.000 0.982 31 V HN 0.863 nan 8.190 nan 0.000 0.443 32 A N 3.997 126.829 122.820 0.021 0.000 2.249 32 A HA 0.424 4.744 4.320 0.000 0.000 0.281 32 A C 1.454 179.047 177.584 0.015 0.000 1.127 32 A CA -0.081 51.974 52.037 0.029 0.000 0.833 32 A CB 0.228 19.256 19.000 0.048 0.000 1.140 32 A HN 0.905 nan 8.150 nan 0.000 0.502 33 K N -0.448 119.963 120.400 0.019 0.000 2.113 33 K HA -0.217 4.103 4.320 0.000 0.000 0.208 33 K C 0.766 177.384 176.600 0.031 0.000 1.047 33 K CA 2.205 58.500 56.287 0.013 0.000 0.928 33 K CB -0.271 32.249 32.500 0.033 0.000 0.716 33 K HN 0.814 nan 8.250 nan 0.000 0.446 34 D N 0.044 120.470 120.400 0.043 0.000 2.336 34 D HA -0.067 4.573 4.640 0.000 0.000 0.229 34 D C 0.640 176.978 176.300 0.065 0.000 1.061 34 D CA 0.249 54.283 54.000 0.057 0.000 0.875 34 D CB -0.116 40.713 40.800 0.047 0.000 0.904 34 D HN 0.368 nan 8.370 nan 0.000 0.525 35 L N -0.742 120.513 121.223 0.054 0.000 4.613 35 L HA -0.218 4.122 4.340 0.000 0.000 0.409 35 L C 0.060 176.967 176.870 0.062 0.000 1.100 35 L CA 0.517 55.404 54.840 0.078 0.000 1.029 35 L CB -2.398 39.733 42.059 0.119 0.000 2.137 35 L HN 0.343 nan 8.230 nan 0.000 0.713 36 S N -1.336 114.388 115.700 0.039 0.000 2.616 36 S HA 0.569 5.039 4.470 0.000 0.000 0.277 36 S C 0.001 174.604 174.600 0.006 0.000 1.234 36 S CA -0.955 57.257 58.200 0.021 0.000 1.028 36 S CB 2.182 65.390 63.200 0.015 0.000 0.988 36 S HN 0.122 nan 8.310 nan 0.000 0.522 37 D N 0.994 121.389 120.400 -0.009 0.000 2.345 37 D HA 0.502 5.142 4.640 0.000 0.000 0.247 37 D C -0.493 175.796 176.300 -0.018 0.000 1.108 37 D CA -0.049 53.940 54.000 -0.020 0.000 0.894 37 D CB 1.376 42.159 40.800 -0.028 0.000 1.203 37 D HN 0.393 nan 8.370 nan 0.000 0.430 38 V N 1.314 121.228 119.914 -0.001 0.000 2.760 38 V HA 0.528 4.649 4.120 0.000 0.000 0.309 38 V C 0.212 176.320 176.094 0.024 0.000 1.077 38 V CA -0.798 61.501 62.300 -0.002 0.000 0.910 38 V CB 2.191 34.054 31.823 0.068 0.000 1.008 38 V HN 0.753 nan 8.190 nan 0.000 0.424 39 T N 0.854 115.360 114.554 -0.080 0.000 2.924 39 T HA 0.544 4.894 4.350 0.000 0.000 0.291 39 T C 0.667 175.197 174.700 -0.283 0.000 1.045 39 T CA -0.554 61.451 62.100 -0.158 0.000 1.015 39 T CB 1.819 70.591 68.868 -0.159 0.000 1.103 39 T HN 0.408 nan 8.240 nan 0.000 0.496 40 L N 2.127 122.965 121.223 -0.641 0.000 2.042 40 L HA 0.156 4.496 4.340 0.000 0.000 0.210 40 L C 2.511 179.284 176.870 -0.162 0.000 1.076 40 L CA 2.652 57.178 54.840 -0.524 0.000 0.749 40 L CB -1.307 40.243 42.059 -0.849 0.000 0.893 40 L HN 0.982 nan 8.230 nan 0.000 0.432 41 G N -1.350 107.329 108.800 -0.201 0.000 2.485 41 G HA2 -0.296 3.664 3.960 0.000 0.000 0.221 41 G HA3 -0.296 3.664 3.960 0.000 0.000 0.221 41 G C 1.404 176.204 174.900 -0.167 0.000 1.115 41 G CA 0.787 45.807 45.100 -0.132 0.000 0.751 41 G HN 0.618 nan 8.290 nan 0.000 0.567 42 Q N -0.876 118.733 119.800 -0.318 0.000 2.500 42 Q HA 0.040 4.380 4.340 0.000 0.000 0.213 42 Q C 0.760 176.425 176.000 -0.559 0.000 0.974 42 Q CA 0.421 55.945 55.803 -0.466 0.000 0.918 42 Q CB -0.018 28.346 28.738 -0.624 0.000 0.980 42 Q HN 0.612 nan 8.270 nan 0.000 0.505 43 F N -0.316 119.613 119.950 -0.034 0.000 2.668 43 F HA 0.345 4.872 4.527 0.000 0.000 0.301 43 F C 0.706 176.502 175.800 -0.006 0.000 1.106 43 F CA -0.931 57.065 58.000 -0.007 0.000 1.289 43 F CB -0.019 38.988 39.000 0.012 0.000 1.006 43 F HN -0.160 nan 8.300 nan 0.000 0.535 44 A N 0.300 123.166 122.820 0.076 0.000 2.565 44 A HA 0.367 4.687 4.320 0.000 0.000 0.237 44 A C 1.655 179.277 177.584 0.063 0.000 1.053 44 A CA 1.082 53.151 52.037 0.054 0.000 0.755 44 A CB -0.635 18.368 19.000 0.006 0.000 0.980 44 A HN 1.121 nan 8.150 nan 0.000 0.506 45 G N 1.458 110.293 108.800 0.059 0.000 2.199 45 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 45 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 45 G C 0.248 175.185 174.900 0.061 0.000 0.982 45 G CA 0.834 45.965 45.100 0.051 0.000 0.632 45 G HN 0.918 nan 8.290 nan 0.000 0.529 46 K N -0.426 120.025 120.400 0.086 0.000 2.258 46 K HA 0.640 4.960 4.320 0.000 0.000 0.236 46 K C 0.110 176.751 176.600 0.069 0.000 1.008 46 K CA -1.034 55.301 56.287 0.080 0.000 0.869 46 K CB 1.628 34.193 32.500 0.109 0.000 1.171 46 K HN 0.157 nan 8.250 nan 0.000 0.447 47 R N 1.746 122.273 120.500 0.046 0.000 2.202 47 R HA 0.143 4.483 4.340 0.000 0.000 0.334 47 R C -1.112 175.202 176.300 0.023 0.000 1.036 47 R CA -0.470 55.653 56.100 0.038 0.000 0.878 47 R CB 0.420 30.733 30.300 0.021 0.000 1.067 47 R HN 0.310 nan 8.270 nan 0.000 0.457 48 K N 3.226 123.649 120.400 0.038 0.000 2.240 48 K HA 0.288 4.608 4.320 0.000 0.000 0.271 48 K C -1.082 175.541 176.600 0.038 0.000 1.018 48 K CA -0.524 55.766 56.287 0.004 0.000 0.874 48 K CB 2.240 34.756 32.500 0.026 0.000 1.098 48 K HN 0.275 nan 8.250 nan 0.000 0.458 49 V N 4.948 124.871 119.914 0.016 0.000 2.311 49 V HA 0.240 4.360 4.120 0.000 0.000 0.275 49 V C -0.770 175.364 176.094 0.067 0.000 1.022 49 V CA -0.914 61.425 62.300 0.065 0.000 0.830 49 V CB 0.694 32.556 31.823 0.065 0.000 1.012 49 V HN 0.513 nan 8.190 nan 0.000 0.452 50 L N 4.988 126.258 121.223 0.079 0.000 2.325 50 L HA 0.380 4.721 4.340 0.000 0.000 0.284 50 L C 0.465 177.355 176.870 0.033 0.000 1.089 50 L CA 0.328 55.185 54.840 0.029 0.000 0.836 50 L CB 0.173 42.245 42.059 0.021 0.000 1.184 50 L HN 0.484 nan 8.230 nan 0.000 0.444 51 N N 4.427 123.141 118.700 0.024 0.000 2.609 51 N HA 0.285 5.026 4.740 0.000 0.000 0.234 51 N C -0.958 174.444 175.510 -0.180 0.000 1.001 51 N CA -0.446 52.553 53.050 -0.086 0.000 0.926 51 N CB 0.494 39.056 38.487 0.125 0.000 1.130 51 N HN 0.225 nan 8.380 nan 0.000 0.510 52 I N 3.883 124.263 120.570 -0.318 0.000 2.331 52 I HA 0.403 4.573 4.170 0.000 0.000 0.292 52 I C -0.118 175.756 176.117 -0.407 0.000 0.998 52 I CA -0.527 60.650 61.300 -0.205 0.000 1.267 52 I CB -0.299 37.648 38.000 -0.088 0.000 1.386 52 I HN 0.195 nan 8.210 nan 0.000 0.476 53 F N 6.423 126.302 119.950 -0.118 0.000 2.577 53 F HA 0.476 5.003 4.527 0.000 0.000 0.318 53 F C -1.670 174.066 175.800 -0.105 0.000 1.065 53 F CA -2.068 55.860 58.000 -0.121 0.000 0.929 53 F CB 0.968 39.865 39.000 -0.172 0.000 1.237 53 F HN 0.220 nan 8.300 nan 0.000 0.468 54 P HA -0.021 nan 4.420 nan 0.000 0.219 54 P C -0.338 176.965 177.300 0.006 0.000 1.150 54 P CA 1.027 64.136 63.100 0.016 0.000 0.814 54 P CB 0.425 32.116 31.700 -0.015 0.000 0.787 55 S N -1.451 114.264 115.700 0.025 0.000 2.578 55 S HA 0.344 4.815 4.470 0.000 0.000 0.285 55 S C -0.477 174.020 174.600 -0.172 0.000 1.126 55 S CA -0.687 57.475 58.200 -0.064 0.000 0.878 55 S CB 0.102 63.273 63.200 -0.048 0.000 1.091 55 S HN 0.030 nan 8.310 nan 0.000 0.450 56 I N 0.576 120.944 120.570 -0.336 0.000 3.856 56 I HA 0.595 4.766 4.170 0.000 0.000 0.330 56 I C -0.017 175.958 176.117 -0.237 0.000 1.546 56 I CA -0.162 60.800 61.300 -0.563 0.000 1.132 56 I CB 0.386 37.581 38.000 -1.342 0.000 1.157 56 I HN 0.416 nan 8.210 nan 0.000 0.440 57 D N 1.556 121.879 120.400 -0.127 0.000 2.772 57 D HA 0.133 4.773 4.640 0.000 0.000 0.326 57 D C 0.993 177.282 176.300 -0.019 0.000 1.207 57 D CA 0.121 54.093 54.000 -0.046 0.000 0.777 57 D CB 0.638 41.409 40.800 -0.048 0.000 1.169 57 D HN 0.309 nan 8.370 nan 0.000 0.506 58 T N -2.809 111.743 114.554 -0.002 0.000 3.069 58 T HA 0.408 4.758 4.350 0.000 0.000 0.252 58 T C 1.642 176.356 174.700 0.024 0.000 1.053 58 T CA 0.407 62.516 62.100 0.015 0.000 0.964 58 T CB 0.563 69.449 68.868 0.030 0.000 1.005 58 T HN 0.319 nan 8.240 nan 0.000 0.532 59 G N 0.923 109.738 108.800 0.024 0.000 2.284 59 G HA2 -0.253 3.707 3.960 0.000 0.000 0.247 59 G HA3 -0.253 3.707 3.960 0.000 0.000 0.247 59 G C 0.044 174.961 174.900 0.028 0.000 1.012 59 G CA 0.032 45.147 45.100 0.024 0.000 0.618 59 G HN 0.747 nan 8.290 nan 0.000 0.521 60 V N 1.003 120.938 119.914 0.034 0.000 2.398 60 V HA 0.561 4.681 4.120 0.000 0.000 0.286 60 V C 0.573 176.693 176.094 0.043 0.000 1.026 60 V CA -0.335 61.986 62.300 0.037 0.000 0.868 60 V CB 1.534 33.382 31.823 0.042 0.000 0.982 60 V HN 0.649 nan 8.190 nan 0.000 0.443 61 c N 6.392 125.011 118.600 0.032 0.000 2.223 61 c HA 0.780 5.350 4.570 0.000 0.000 0.324 61 c C 0.854 174.963 174.090 0.031 0.000 1.196 61 c CA -0.720 55.624 56.329 0.025 0.000 1.628 61 c CB -0.805 41.704 42.510 -0.002 0.000 2.229 61 c HN 1.021 nan 8.230 nan 0.000 0.486 62 A N 5.132 127.982 122.820 0.051 0.000 2.362 62 A HA 0.560 4.880 4.320 0.000 0.000 0.276 62 A C 1.231 178.850 177.584 0.058 0.000 1.153 62 A CA 0.412 52.487 52.037 0.064 0.000 0.813 62 A CB 0.515 19.569 19.000 0.090 0.000 1.081 62 A HN 1.610 nan 8.150 nan 0.000 0.507 63 A N 2.602 125.458 122.820 0.059 0.000 1.940 63 A HA -0.111 4.209 4.320 0.000 0.000 0.219 63 A C 2.480 180.129 177.584 0.107 0.000 1.176 63 A CA 2.297 54.371 52.037 0.062 0.000 0.631 63 A CB -0.885 18.150 19.000 0.059 0.000 0.814 63 A HN 1.232 nan 8.150 nan 0.000 0.446 64 S N -0.484 115.301 115.700 0.143 0.000 2.374 64 S HA -0.173 4.297 4.470 0.000 0.000 0.227 64 S C 1.907 176.621 174.600 0.191 0.000 1.037 64 S CA 1.868 60.200 58.200 0.219 0.000 1.024 64 S CB -0.643 62.672 63.200 0.191 0.000 0.861 64 S HN 0.352 nan 8.310 nan 0.000 0.456 65 V N 2.159 122.158 119.914 0.142 0.000 2.255 65 V HA -0.201 3.919 4.120 0.000 0.000 0.247 65 V C 2.734 178.927 176.094 0.164 0.000 1.051 65 V CA 2.427 64.826 62.300 0.167 0.000 1.018 65 V CB -0.856 31.062 31.823 0.158 0.000 0.641 65 V HN 0.521 nan 8.190 nan 0.000 0.445 66 R N 0.171 120.709 120.500 0.064 0.000 2.081 66 R HA -0.228 4.112 4.340 0.000 0.000 0.235 66 R C 2.451 178.818 176.300 0.112 0.000 1.131 66 R CA 2.153 58.271 56.100 0.029 0.000 0.960 66 R CB -0.270 30.012 30.300 -0.030 0.000 0.856 66 R HN 0.523 nan 8.270 nan 0.000 0.436 67 K N -0.378 120.121 120.400 0.164 0.000 2.057 67 K HA -0.203 4.117 4.320 0.000 0.000 0.207 67 K C 1.937 178.695 176.600 0.263 0.000 1.049 67 K CA 1.688 58.097 56.287 0.204 0.000 0.931 67 K CB -0.334 32.324 32.500 0.264 0.000 0.714 67 K HN 0.152 nan 8.250 nan 0.000 0.440 68 F N 1.990 122.030 119.950 0.151 0.000 2.095 68 F HA -0.217 4.310 4.527 0.000 0.000 0.298 68 F C 1.545 177.376 175.800 0.052 0.000 1.104 68 F CA 2.187 60.216 58.000 0.049 0.000 1.232 68 F CB -0.482 38.443 39.000 -0.125 0.000 0.987 68 F HN 0.175 nan 8.300 nan 0.000 0.475 69 N N -0.402 118.509 118.700 0.351 0.000 2.120 69 N HA -0.255 4.485 4.740 0.000 0.000 0.188 69 N C 1.960 177.499 175.510 0.049 0.000 1.024 69 N CA 1.093 54.273 53.050 0.217 0.000 0.852 69 N CB -0.333 38.284 38.487 0.216 0.000 1.003 69 N HN 0.504 nan 8.380 nan 0.000 0.424 70 Q N 1.225 121.053 119.800 0.046 0.000 2.050 70 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 70 Q C 2.076 178.059 176.000 -0.028 0.000 0.980 70 Q CA 1.137 56.947 55.803 0.011 0.000 0.840 70 Q CB -0.065 28.687 28.738 0.023 0.000 0.898 70 Q HN 0.409 nan 8.270 nan 0.000 0.424 71 L N 0.403 121.596 121.223 -0.049 0.000 2.042 71 L HA -0.207 4.133 4.340 0.000 0.000 0.210 71 L C 2.665 179.441 176.870 -0.158 0.000 1.076 71 L CA 1.128 55.910 54.840 -0.096 0.000 0.749 71 L CB -0.696 41.307 42.059 -0.094 0.000 0.893 71 L HN 0.348 nan 8.230 nan 0.000 0.432 72 A N 0.122 122.795 122.820 -0.247 0.000 1.908 72 A HA -0.250 4.070 4.320 0.000 0.000 0.218 72 A C 2.321 179.840 177.584 -0.109 0.000 1.181 72 A CA 2.376 54.276 52.037 -0.228 0.000 0.627 72 A CB -1.071 17.787 19.000 -0.238 0.000 0.818 72 A HN 0.551 nan 8.150 nan 0.000 0.445 73 T N -2.524 111.989 114.554 -0.067 0.000 3.113 73 T HA 0.012 4.362 4.350 0.000 0.000 0.263 73 T C 1.286 175.965 174.700 -0.035 0.000 1.143 73 T CA 1.244 63.323 62.100 -0.035 0.000 1.090 73 T CB -0.220 68.639 68.868 -0.014 0.000 0.922 73 T HN 0.632 nan 8.240 nan 0.000 0.521 74 E N 0.051 120.221 120.200 -0.050 0.000 2.285 74 E HA 0.117 4.468 4.350 0.000 0.000 0.194 74 E C -0.187 176.389 176.600 -0.040 0.000 0.997 74 E CA 0.079 56.454 56.400 -0.042 0.000 0.845 74 E CB 0.001 29.672 29.700 -0.048 0.000 0.782 74 E HN 0.483 nan 8.360 nan 0.000 0.491 75 I N 2.269 122.809 120.570 -0.050 0.000 2.474 75 I HA -0.048 4.122 4.170 0.000 0.000 0.287 75 I C 0.252 176.355 176.117 -0.024 0.000 1.048 75 I CA -0.256 61.020 61.300 -0.041 0.000 1.383 75 I CB 0.580 38.547 38.000 -0.054 0.000 1.412 75 I HN -0.144 nan 8.210 nan 0.000 0.531 76 D N 6.388 126.778 120.400 -0.015 0.000 2.583 76 D HA -0.159 4.481 4.640 0.000 0.000 0.232 76 D C 0.900 177.202 176.300 0.002 0.000 1.128 76 D CA 0.750 54.748 54.000 -0.005 0.000 0.859 76 D CB 0.018 40.818 40.800 -0.001 0.000 1.169 76 D HN 0.701 nan 8.370 nan 0.000 0.481 77 N N 0.989 119.694 118.700 0.008 0.000 2.738 77 N HA -0.196 4.544 4.740 0.000 0.000 0.249 77 N C -0.967 174.554 175.510 0.019 0.000 1.047 77 N CA 0.203 53.264 53.050 0.019 0.000 0.707 77 N CB -0.384 38.117 38.487 0.023 0.000 0.937 77 N HN 0.269 nan 8.380 nan 0.000 0.545 78 T N 0.431 114.990 114.554 0.008 0.000 2.867 78 T HA 0.509 4.859 4.350 0.000 0.000 0.282 78 T C -0.348 174.350 174.700 -0.004 0.000 1.000 78 T CA -0.417 61.682 62.100 -0.001 0.000 1.042 78 T CB 2.443 71.300 68.868 -0.018 0.000 0.973 78 T HN 0.153 nan 8.240 nan 0.000 0.465 79 V N 4.234 124.131 119.914 -0.028 0.000 2.577 79 V HA 0.607 4.727 4.120 0.000 0.000 0.303 79 V C -1.023 175.011 176.094 -0.099 0.000 1.042 79 V CA -0.561 61.697 62.300 -0.070 0.000 0.872 79 V CB 1.649 33.391 31.823 -0.136 0.000 0.998 79 V HN 0.692 nan 8.190 nan 0.000 0.423 80 V N 8.060 127.941 119.914 -0.054 0.000 2.370 80 V HA 0.477 4.597 4.120 0.000 0.000 0.279 80 V C -0.058 176.017 176.094 -0.031 0.000 1.029 80 V CA -0.487 61.809 62.300 -0.006 0.000 0.870 80 V CB 1.449 33.319 31.823 0.077 0.000 0.984 80 V HN 0.719 nan 8.190 nan 0.000 0.451 81 L N 4.568 125.758 121.223 -0.055 0.000 2.277 81 L HA 0.418 4.758 4.340 0.000 0.000 0.284 81 L C -0.444 176.430 176.870 0.006 0.000 1.028 81 L CA -0.257 54.536 54.840 -0.079 0.000 0.835 81 L CB 1.138 43.089 42.059 -0.179 0.000 1.215 81 L HN 0.583 nan 8.230 nan 0.000 0.425 82 C N 5.292 124.631 119.300 0.066 0.000 2.322 82 C HA 0.464 4.924 4.460 0.000 0.000 0.343 82 C C 0.628 175.609 174.990 -0.015 0.000 1.190 82 C CA -0.507 58.588 59.018 0.127 0.000 1.704 82 C CB -1.085 26.741 27.740 0.143 0.000 2.293 82 C HN 0.546 nan 8.230 nan 0.000 0.523 83 I N 4.120 124.694 120.570 0.006 0.000 2.441 83 I HA 0.628 4.798 4.170 0.000 0.000 0.295 83 I C 0.355 176.468 176.117 -0.008 0.000 0.994 83 I CA 0.413 61.661 61.300 -0.086 0.000 1.144 83 I CB 1.571 39.447 38.000 -0.205 0.000 1.314 83 I HN 0.755 nan 8.210 nan 0.000 0.445 84 S N 3.541 119.205 115.700 -0.059 0.000 2.661 84 S HA 0.632 5.102 4.470 0.000 0.000 0.268 84 S C 0.037 174.619 174.600 -0.030 0.000 1.162 84 S CA -0.194 57.989 58.200 -0.028 0.000 0.817 84 S CB 1.462 64.615 63.200 -0.079 0.000 1.141 84 S HN 0.648 nan 8.310 nan 0.000 0.477 85 A N 0.153 122.966 122.820 -0.012 0.000 2.218 85 A HA 0.255 4.575 4.320 0.000 0.000 0.209 85 A C 0.325 177.908 177.584 -0.001 0.000 1.168 85 A CA 0.155 52.199 52.037 0.013 0.000 0.804 85 A CB -0.789 18.220 19.000 0.015 0.000 0.834 85 A HN 0.768 nan 8.150 nan 0.000 0.482 86 D N 0.421 120.791 120.400 -0.050 0.000 2.443 86 D HA 0.223 4.863 4.640 0.000 0.000 0.239 86 D C -0.196 176.038 176.300 -0.109 0.000 1.136 86 D CA 0.158 54.110 54.000 -0.080 0.000 0.879 86 D CB 0.773 41.505 40.800 -0.114 0.000 1.195 86 D HN 0.002 nan 8.370 nan 0.000 0.443 87 L N 3.647 124.760 121.223 -0.184 0.000 2.452 87 L HA 0.099 4.439 4.340 0.000 0.000 0.267 87 L C -1.134 175.472 176.870 -0.440 0.000 1.188 87 L CA -1.014 53.567 54.840 -0.431 0.000 0.821 87 L CB -0.115 41.609 42.059 -0.557 0.000 1.102 87 L HN 0.229 nan 8.230 nan 0.000 0.470 88 P HA -0.201 nan 4.420 nan 0.000 0.218 88 P C 1.174 178.295 177.300 -0.298 0.000 1.146 88 P CA 1.473 64.327 63.100 -0.410 0.000 0.820 88 P CB 0.034 31.475 31.700 -0.432 0.000 0.778 89 F N -0.349 119.549 119.950 -0.086 0.000 2.146 89 F HA -0.042 4.485 4.527 0.000 0.000 0.298 89 F C 2.423 178.192 175.800 -0.052 0.000 1.096 89 F CA 0.974 58.933 58.000 -0.068 0.000 1.275 89 F CB -1.844 37.102 39.000 -0.091 0.000 1.008 89 F HN -0.095 nan 8.300 nan 0.000 0.480 90 A N -0.501 122.363 122.820 0.073 0.000 2.021 90 A HA -0.071 4.249 4.320 0.000 0.000 0.216 90 A C 2.058 179.636 177.584 -0.010 0.000 1.163 90 A CA 0.506 52.560 52.037 0.028 0.000 0.676 90 A CB -0.643 18.357 19.000 -0.000 0.000 0.818 90 A HN 0.418 nan 8.150 nan 0.000 0.453 91 Q N 0.535 120.304 119.800 -0.051 0.000 2.364 91 Q HA -0.123 4.218 4.340 0.000 0.000 0.207 91 Q C 2.169 178.183 176.000 0.024 0.000 0.970 91 Q CA 1.363 57.127 55.803 -0.066 0.000 0.888 91 Q CB -0.254 28.419 28.738 -0.108 0.000 0.951 91 Q HN 0.854 nan 8.270 nan 0.000 0.469 92 S N 0.661 116.384 115.700 0.039 0.000 2.423 92 S HA -0.106 4.364 4.470 0.000 0.000 0.231 92 S C 1.647 176.293 174.600 0.076 0.000 1.014 92 S CA 0.540 58.779 58.200 0.064 0.000 0.965 92 S CB -0.129 63.109 63.200 0.063 0.000 0.785 92 S HN 0.319 nan 8.310 nan 0.000 0.495 93 R N 0.100 120.643 120.500 0.072 0.000 2.323 93 R HA 0.299 4.640 4.340 0.000 0.000 0.198 93 R C 0.191 176.563 176.300 0.120 0.000 0.988 93 R CA -0.241 55.901 56.100 0.070 0.000 1.041 93 R CB -0.340 29.989 30.300 0.049 0.000 0.926 93 R HN 0.514 nan 8.270 nan 0.000 0.476 94 F N 0.821 120.733 119.950 -0.064 0.000 2.608 94 F HA -0.173 4.354 4.527 0.000 0.000 0.380 94 F C 1.752 177.510 175.800 -0.069 0.000 1.083 94 F CA -0.664 57.277 58.000 -0.098 0.000 1.266 94 F CB 0.696 39.620 39.000 -0.127 0.000 1.076 94 F HN 0.163 nan 8.300 nan 0.000 0.574 95 c N 3.230 121.647 118.600 -0.305 0.000 2.611 95 c HA 0.279 4.849 4.570 0.000 0.000 0.282 95 c C 2.348 176.042 174.090 -0.660 0.000 1.321 95 c CA 0.579 56.692 56.329 -0.360 0.000 1.747 95 c CB -1.210 41.196 42.510 -0.172 0.000 2.124 95 c HN 0.964 nan 8.230 nan 0.000 0.531 96 G N 0.491 108.428 108.800 -1.438 0.000 2.559 96 G HA2 0.325 4.285 3.960 0.000 0.000 0.216 96 G HA3 0.325 4.285 3.960 0.000 0.000 0.216 96 G C 1.438 175.844 174.900 -0.823 0.000 1.126 96 G CA 1.123 45.535 45.100 -1.148 0.000 0.778 96 G HN 0.834 nan 8.290 nan 0.000 0.543 97 A N 0.396 122.700 122.820 -0.859 0.000 2.265 97 A HA 0.477 4.797 4.320 0.000 0.000 0.226 97 A C 0.745 178.240 177.584 -0.148 0.000 1.937 97 A CA 0.006 51.893 52.037 -0.250 0.000 0.771 97 A CB -0.286 18.733 19.000 0.031 0.000 1.421 97 A HN 0.208 nan 8.150 nan 0.000 0.570 98 E N -0.311 119.823 120.200 -0.111 0.000 3.417 98 E HA 0.199 4.549 4.350 0.000 0.000 0.279 98 E C 0.969 177.532 176.600 -0.062 0.000 0.851 98 E CA 1.724 58.087 56.400 -0.061 0.000 0.980 98 E CB -0.367 29.300 29.700 -0.054 0.000 0.934 98 E HN 1.321 nan 8.360 nan 0.000 0.541 99 G N 1.942 110.723 108.800 -0.032 0.000 2.232 99 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 99 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 99 G C -0.013 174.876 174.900 -0.018 0.000 0.996 99 G CA -0.052 45.033 45.100 -0.026 0.000 0.626 99 G HN 0.384 nan 8.290 nan 0.000 0.509 100 L N 1.122 122.335 121.223 -0.018 0.000 2.346 100 L HA 0.538 4.878 4.340 0.000 0.000 0.276 100 L C -0.249 176.626 176.870 0.008 0.000 1.006 100 L CA -1.170 53.667 54.840 -0.005 0.000 0.817 100 L CB 1.700 43.755 42.059 -0.006 0.000 1.272 100 L HN 0.075 nan 8.230 nan 0.000 0.421 101 N N 2.332 121.039 118.700 0.011 0.000 2.513 101 N HA 0.246 4.986 4.740 0.000 0.000 0.274 101 N C 0.106 175.631 175.510 0.025 0.000 1.189 101 N CA -0.249 52.813 53.050 0.020 0.000 0.975 101 N CB 0.323 38.820 38.487 0.018 0.000 1.157 101 N HN 0.519 nan 8.380 nan 0.000 0.465 102 N N -1.303 117.418 118.700 0.034 0.000 2.776 102 N HA -0.150 4.590 4.740 0.000 0.000 0.250 102 N C -1.487 174.041 175.510 0.029 0.000 1.112 102 N CA 0.454 53.525 53.050 0.035 0.000 0.733 102 N CB -1.158 37.345 38.487 0.027 0.000 1.097 102 N HN 0.202 nan 8.380 nan 0.000 0.558 103 V N 1.981 121.920 119.914 0.042 0.000 2.380 103 V HA 0.551 4.671 4.120 0.000 0.000 0.286 103 V C 0.579 176.718 176.094 0.075 0.000 1.015 103 V CA -0.811 61.525 62.300 0.061 0.000 0.834 103 V CB 1.606 33.471 31.823 0.070 0.000 1.009 103 V HN 0.240 nan 8.190 nan 0.000 0.428 104 I N 2.049 122.658 120.570 0.065 0.000 2.740 104 I HA 0.895 5.065 4.170 0.000 0.000 0.303 104 I C 0.068 176.225 176.117 0.067 0.000 1.044 104 I CA -0.557 60.788 61.300 0.074 0.000 1.064 104 I CB 2.739 40.788 38.000 0.081 0.000 1.249 104 I HN 0.560 nan 8.210 nan 0.000 0.433 105 T N 3.300 117.890 114.554 0.060 0.000 2.824 105 T HA 0.744 5.094 4.350 0.000 0.000 0.280 105 T C -0.566 174.122 174.700 -0.020 0.000 0.995 105 T CA -0.677 61.427 62.100 0.006 0.000 1.009 105 T CB 1.510 70.374 68.868 -0.007 0.000 0.955 105 T HN 0.580 nan 8.240 nan 0.000 0.452 106 L N 2.036 123.218 121.223 -0.067 0.000 2.381 106 L HA 0.686 5.026 4.340 0.000 0.000 0.268 106 L C 0.123 176.922 176.870 -0.119 0.000 0.997 106 L CA -1.027 53.763 54.840 -0.083 0.000 0.818 106 L CB 2.402 44.394 42.059 -0.112 0.000 1.310 106 L HN 0.773 nan 8.230 nan 0.000 0.416 107 S N -0.548 115.104 115.700 -0.080 0.000 2.549 107 S HA 0.453 4.923 4.470 0.000 0.000 0.297 107 S C 0.570 175.131 174.600 -0.066 0.000 1.115 107 S CA -0.185 57.993 58.200 -0.037 0.000 1.059 107 S CB 1.440 64.689 63.200 0.082 0.000 1.046 107 S HN 0.745 nan 8.310 nan 0.000 0.506 108 T N 1.761 116.293 114.554 -0.038 0.000 3.145 108 T HA 0.115 4.466 4.350 0.000 0.000 0.255 108 T C 1.389 176.078 174.700 -0.018 0.000 1.039 108 T CA -0.023 62.045 62.100 -0.053 0.000 0.928 108 T CB -0.742 68.141 68.868 0.026 0.000 1.029 108 T HN 0.689 nan 8.240 nan 0.000 0.554 109 F N 3.212 123.122 119.950 -0.067 0.000 2.192 109 F HA -0.059 4.469 4.527 0.000 0.000 0.301 109 F C 1.682 177.466 175.800 -0.028 0.000 1.079 109 F CA 1.135 59.104 58.000 -0.052 0.000 1.303 109 F CB -0.404 38.548 39.000 -0.080 0.000 1.024 109 F HN 0.289 nan 8.300 nan 0.000 0.494 110 R N -0.071 119.966 120.500 -0.772 0.000 2.629 110 R HA 0.347 4.687 4.340 0.000 0.000 0.386 110 R C -0.622 175.508 176.300 -0.283 0.000 1.071 110 R CA -0.236 55.538 56.100 -0.544 0.000 1.104 110 R CB -0.575 29.250 30.300 -0.792 0.000 1.370 110 R HN 0.175 nan 8.270 nan 0.000 0.574 111 N N 0.783 119.374 118.700 -0.181 0.000 2.636 111 N HA 0.127 4.867 4.740 0.000 0.000 0.287 111 N C 0.046 175.573 175.510 0.029 0.000 1.817 111 N CA 0.097 53.111 53.050 -0.061 0.000 0.842 111 N CB 1.728 40.178 38.487 -0.061 0.000 1.353 111 N HN 0.272 nan 8.380 nan 0.000 0.500 112 A N 0.310 123.142 122.820 0.019 0.000 2.076 112 A HA -0.155 4.165 4.320 0.000 0.000 0.220 112 A C 1.967 179.590 177.584 0.065 0.000 1.160 112 A CA 1.084 53.149 52.037 0.047 0.000 0.653 112 A CB -0.054 18.961 19.000 0.024 0.000 0.801 112 A HN 0.250 nan 8.150 nan 0.000 0.455 113 E N -0.780 119.463 120.200 0.071 0.000 2.268 113 E HA -0.169 4.181 4.350 0.000 0.000 0.195 113 E C 1.530 178.196 176.600 0.109 0.000 0.995 113 E CA 0.839 57.281 56.400 0.071 0.000 0.836 113 E CB -0.276 29.466 29.700 0.069 0.000 0.763 113 E HN 0.676 nan 8.360 nan 0.000 0.491 114 F N 1.210 121.176 119.950 0.027 0.000 2.102 114 F HA -0.185 4.342 4.527 0.000 0.000 0.298 114 F C 2.017 177.847 175.800 0.051 0.000 1.105 114 F CA 1.278 59.303 58.000 0.043 0.000 1.239 114 F CB -0.408 38.541 39.000 -0.085 0.000 0.991 114 F HN -0.048 nan 8.300 nan 0.000 0.474 115 L N 0.018 121.157 121.223 -0.141 0.000 2.127 115 L HA -0.226 4.114 4.340 0.000 0.000 0.211 115 L C 2.614 179.367 176.870 -0.195 0.000 1.089 115 L CA 1.020 55.722 54.840 -0.231 0.000 0.757 115 L CB -0.853 41.183 42.059 -0.038 0.000 0.899 115 L HN 0.257 nan 8.230 nan 0.000 0.434 116 Q N -0.102 119.633 119.800 -0.107 0.000 2.049 116 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 116 Q C 2.499 178.441 176.000 -0.097 0.000 0.971 116 Q CA 1.697 57.453 55.803 -0.079 0.000 0.833 116 Q CB -0.398 28.319 28.738 -0.035 0.000 0.896 116 Q HN 0.507 nan 8.270 nan 0.000 0.434 117 A N -0.119 122.654 122.820 -0.079 0.000 1.933 117 A HA -0.163 4.157 4.320 0.000 0.000 0.218 117 A C 1.506 178.979 177.584 -0.186 0.000 1.175 117 A CA 1.154 53.148 52.037 -0.073 0.000 0.628 117 A CB -0.737 18.297 19.000 0.057 0.000 0.814 117 A HN 0.382 nan 8.150 nan 0.000 0.444 118 Y N -0.316 119.746 120.300 -0.397 0.000 2.461 118 Y HA 0.328 4.878 4.550 0.000 0.000 0.277 118 Y C 1.627 177.358 175.900 -0.282 0.000 1.182 118 Y CA 0.201 58.070 58.100 -0.385 0.000 1.276 118 Y CB -0.062 37.977 38.460 -0.703 0.000 1.087 118 Y HN 0.440 nan 8.280 nan 0.000 0.519 119 G N 1.089 109.800 108.800 -0.148 0.000 2.366 119 G HA2 -0.271 3.689 3.960 0.000 0.000 0.299 119 G HA3 -0.271 3.689 3.960 0.000 0.000 0.299 119 G C 0.414 175.252 174.900 -0.103 0.000 1.020 119 G CA 0.810 45.840 45.100 -0.117 0.000 1.026 119 G HN 0.647 nan 8.290 nan 0.000 0.512 120 V N -4.071 115.770 119.914 -0.122 0.000 3.276 120 V HA 0.791 4.911 4.120 0.000 0.000 0.319 120 V C 0.976 177.019 176.094 -0.086 0.000 1.476 120 V CA 0.453 62.694 62.300 -0.099 0.000 1.097 120 V CB 0.219 31.980 31.823 -0.103 0.000 0.988 120 V HN 1.593 nan 8.190 nan 0.000 0.473 121 A N 1.512 124.281 122.820 -0.085 0.000 2.347 121 A HA 0.702 5.022 4.320 0.000 0.000 0.287 121 A C 0.087 177.636 177.584 -0.059 0.000 1.199 121 A CA -0.328 51.671 52.037 -0.063 0.000 0.851 121 A CB -0.216 18.750 19.000 -0.056 0.000 1.118 121 A HN 0.535 nan 8.150 nan 0.000 0.525 122 I N 2.648 123.183 120.570 -0.058 0.000 2.598 122 I HA 0.058 4.228 4.170 0.000 0.000 0.284 122 I C 1.403 177.488 176.117 -0.053 0.000 1.140 122 I CA 0.167 61.429 61.300 -0.063 0.000 1.420 122 I CB 1.267 39.218 38.000 -0.082 0.000 1.387 122 I HN 0.772 nan 8.210 nan 0.000 0.553 123 A N 5.006 127.797 122.820 -0.048 0.000 2.147 123 A HA 0.073 4.394 4.320 0.000 0.000 0.211 123 A C 0.298 177.862 177.584 -0.032 0.000 1.160 123 A CA 0.568 52.582 52.037 -0.038 0.000 0.781 123 A CB -0.206 18.772 19.000 -0.036 0.000 0.842 123 A HN 0.825 nan 8.150 nan 0.000 0.475 124 D N -3.875 116.504 120.400 -0.034 0.000 2.664 124 D HA 0.516 5.156 4.640 0.000 0.000 0.292 124 D C 0.406 176.692 176.300 -0.024 0.000 1.214 124 D CA 0.018 54.004 54.000 -0.024 0.000 0.932 124 D CB 0.191 40.983 40.800 -0.015 0.000 1.420 124 D HN 1.070 nan 8.370 nan 0.000 0.471 125 G N -0.279 108.516 108.800 -0.008 0.000 2.741 125 G HA2 -0.125 3.835 3.960 0.000 0.000 0.222 125 G HA3 -0.125 3.835 3.960 0.000 0.000 0.222 125 G C -1.622 173.265 174.900 -0.022 0.000 1.364 125 G CA -0.166 44.936 45.100 0.004 0.000 0.866 125 G HN 0.657 nan 8.290 nan 0.000 0.555 126 P HA 0.018 nan 4.420 nan 0.000 0.221 126 P C 1.668 178.900 177.300 -0.114 0.000 1.150 126 P CA 1.002 64.074 63.100 -0.046 0.000 0.800 126 P CB 0.066 31.763 31.700 -0.005 0.000 0.787 127 L N -0.120 120.980 121.223 -0.205 0.000 2.645 127 L HA 0.139 4.479 4.340 0.000 0.000 0.235 127 L C 1.297 178.081 176.870 -0.144 0.000 1.150 127 L CA 0.157 54.850 54.840 -0.246 0.000 0.911 127 L CB -1.501 40.298 42.059 -0.433 0.000 1.077 127 L HN -0.054 nan 8.230 nan 0.000 0.438 128 K N 0.246 120.588 120.400 -0.096 0.000 2.489 128 K HA 0.232 4.552 4.320 0.000 0.000 0.278 128 K C 1.306 177.875 176.600 -0.051 0.000 1.000 128 K CA 1.001 57.250 56.287 -0.063 0.000 1.012 128 K CB 0.132 32.607 32.500 -0.041 0.000 0.903 128 K HN 0.291 nan 8.250 nan 0.000 0.485 129 G N 2.977 111.753 108.800 -0.041 0.000 2.241 129 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 129 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 129 G C 0.066 174.951 174.900 -0.025 0.000 0.998 129 G CA 0.208 45.293 45.100 -0.025 0.000 0.621 129 G HN 0.489 nan 8.290 nan 0.000 0.519 130 L N 0.725 121.920 121.223 -0.046 0.000 2.416 130 L HA 0.796 5.136 4.340 0.000 0.000 0.263 130 L C 1.045 177.891 176.870 -0.041 0.000 1.065 130 L CA -0.586 54.228 54.840 -0.044 0.000 0.798 130 L CB 1.263 43.279 42.059 -0.072 0.000 1.267 130 L HN 0.308 nan 8.230 nan 0.000 0.467 131 A N 0.354 123.159 122.820 -0.026 0.000 2.293 131 A HA 0.714 5.035 4.320 0.000 0.000 0.302 131 A C 0.005 177.562 177.584 -0.044 0.000 1.119 131 A CA -0.292 51.730 52.037 -0.025 0.000 0.823 131 A CB 0.902 19.907 19.000 0.008 0.000 1.097 131 A HN 0.754 nan 8.150 nan 0.000 0.491 132 A N 0.878 123.665 122.820 -0.056 0.000 2.296 132 A HA 0.579 4.899 4.320 0.000 0.000 0.264 132 A C 0.593 178.132 177.584 -0.075 0.000 1.097 132 A CA -0.361 51.640 52.037 -0.060 0.000 0.811 132 A CB 0.053 19.017 19.000 -0.060 0.000 1.072 132 A HN 0.878 nan 8.150 nan 0.000 0.495 133 R N -0.223 120.230 120.500 -0.080 0.000 2.267 133 R HA 0.570 4.910 4.340 0.000 0.000 0.319 133 R C -0.400 175.801 176.300 -0.164 0.000 1.067 133 R CA 1.069 57.075 56.100 -0.156 0.000 0.936 133 R CB -0.065 30.164 30.300 -0.119 0.000 1.006 133 R HN 1.167 nan 8.270 nan 0.000 0.452 134 A N 2.753 125.438 122.820 -0.225 0.000 2.601 134 A HA 0.659 4.979 4.320 0.000 0.000 0.291 134 A C -1.739 175.754 177.584 -0.152 0.000 1.075 134 A CA -0.689 51.260 52.037 -0.146 0.000 0.671 134 A CB 1.671 20.622 19.000 -0.083 0.000 1.277 134 A HN 0.427 nan 8.150 nan 0.000 0.417 135 V N 0.335 120.233 119.914 -0.026 0.000 2.709 135 V HA 0.672 4.792 4.120 0.000 0.000 0.308 135 V C -0.933 175.268 176.094 0.178 0.000 1.062 135 V CA -0.516 61.831 62.300 0.077 0.000 0.901 135 V CB 1.808 33.747 31.823 0.194 0.000 1.003 135 V HN 0.865 nan 8.190 nan 0.000 0.425 136 V N 4.875 124.903 119.914 0.191 0.000 2.569 136 V HA 0.492 4.612 4.120 0.000 0.000 0.301 136 V C -0.548 175.689 176.094 0.239 0.000 1.044 136 V CA -0.608 61.830 62.300 0.230 0.000 0.874 136 V CB 2.150 34.125 31.823 0.254 0.000 1.002 136 V HN 0.598 nan 8.190 nan 0.000 0.424 137 V N 6.395 126.472 119.914 0.271 0.000 2.370 137 V HA 0.544 4.664 4.120 0.000 0.000 0.283 137 V C -0.188 176.016 176.094 0.183 0.000 1.023 137 V CA -0.358 62.062 62.300 0.200 0.000 0.857 137 V CB 1.630 33.557 31.823 0.172 0.000 0.985 137 V HN 0.684 nan 8.190 nan 0.000 0.443 138 I N 4.824 125.489 120.570 0.157 0.000 2.406 138 I HA 0.419 4.589 4.170 0.000 0.000 0.290 138 I C -0.123 176.060 176.117 0.110 0.000 0.999 138 I CA -0.649 60.742 61.300 0.152 0.000 1.124 138 I CB 1.929 40.046 38.000 0.196 0.000 1.289 138 I HN 0.720 nan 8.210 nan 0.000 0.441 139 D N 4.042 124.499 120.400 0.094 0.000 2.478 139 D HA 0.102 4.742 4.640 0.000 0.000 0.274 139 D C 0.716 177.056 176.300 0.067 0.000 1.234 139 D CA -0.333 53.710 54.000 0.071 0.000 1.069 139 D CB 0.631 41.467 40.800 0.060 0.000 1.113 139 D HN 0.386 nan 8.370 nan 0.000 0.571 140 E N -1.087 119.146 120.200 0.054 0.000 2.267 140 E HA -0.127 4.223 4.350 0.000 0.000 0.197 140 E C 0.873 177.501 176.600 0.047 0.000 0.998 140 E CA 1.183 57.613 56.400 0.050 0.000 0.830 140 E CB -0.448 29.275 29.700 0.039 0.000 0.751 140 E HN 0.498 nan 8.360 nan 0.000 0.491 141 N N 0.268 118.995 118.700 0.045 0.000 2.270 141 N HA -0.001 4.739 4.740 0.000 0.000 0.198 141 N C -0.572 174.966 175.510 0.046 0.000 1.117 141 N CA 0.157 53.230 53.050 0.039 0.000 0.845 141 N CB 0.609 39.116 38.487 0.033 0.000 0.980 141 N HN -0.084 nan 8.380 nan 0.000 0.486 142 D N 0.111 120.548 120.400 0.061 0.000 2.981 142 D HA -0.171 4.469 4.640 0.000 0.000 0.223 142 D C -0.822 175.526 176.300 0.079 0.000 1.151 142 D CA 0.850 54.896 54.000 0.077 0.000 0.827 142 D CB -1.737 39.102 40.800 0.065 0.000 1.101 142 D HN 0.474 nan 8.370 nan 0.000 0.426 143 N N -0.770 117.972 118.700 0.070 0.000 2.498 143 N HA 0.388 5.129 4.740 0.000 0.000 0.287 143 N C -0.138 175.422 175.510 0.084 0.000 1.097 143 N CA -0.652 52.436 53.050 0.064 0.000 0.973 143 N CB 1.571 40.088 38.487 0.050 0.000 1.153 143 N HN -0.199 nan 8.380 nan 0.000 0.472 144 V N 3.411 123.373 119.914 0.079 0.000 2.455 144 V HA 0.083 4.203 4.120 0.000 0.000 0.273 144 V C 1.178 177.328 176.094 0.093 0.000 1.045 144 V CA 0.043 62.404 62.300 0.100 0.000 0.976 144 V CB 0.349 32.216 31.823 0.074 0.000 0.993 144 V HN 0.649 nan 8.190 nan 0.000 0.475 145 I N 1.727 122.375 120.570 0.130 0.000 4.082 145 I HA 0.550 4.720 4.170 0.000 0.000 0.337 145 I C -0.051 176.207 176.117 0.235 0.000 1.352 145 I CA 0.225 61.609 61.300 0.140 0.000 1.097 145 I CB 0.500 38.574 38.000 0.123 0.000 1.048 145 I HN 0.460 nan 8.210 nan 0.000 0.393 146 F N 1.754 121.731 119.950 0.044 0.000 2.704 146 F HA 0.597 5.124 4.527 0.000 0.000 0.312 146 F C -1.497 174.333 175.800 0.050 0.000 1.108 146 F CA -0.403 57.622 58.000 0.043 0.000 1.005 146 F CB 1.465 40.492 39.000 0.044 0.000 1.277 146 F HN 0.119 nan 8.300 nan 0.000 0.445 147 S N 4.643 120.000 115.700 -0.572 0.000 2.547 147 S HA 0.664 5.134 4.470 0.000 0.000 0.270 147 S C -1.871 172.431 174.600 -0.497 0.000 1.150 147 S CA -0.771 57.275 58.200 -0.257 0.000 0.850 147 S CB 2.163 65.299 63.200 -0.106 0.000 1.118 147 S HN 1.002 nan 8.310 nan 0.000 0.461 148 Q N 1.119 120.826 119.800 -0.156 0.000 2.284 148 Q HA 0.565 4.905 4.340 0.000 0.000 0.269 148 Q C -2.327 173.642 176.000 -0.053 0.000 1.026 148 Q CA -0.851 54.882 55.803 -0.116 0.000 0.831 148 Q CB 1.853 30.602 28.738 0.018 0.000 1.322 148 Q HN 0.784 nan 8.270 nan 0.000 0.419 149 L N 5.115 126.300 121.223 -0.063 0.000 2.283 149 L HA 0.398 4.738 4.340 0.000 0.000 0.281 149 L C -1.166 175.683 176.870 -0.035 0.000 1.033 149 L CA -0.354 54.454 54.840 -0.054 0.000 0.848 149 L CB 1.277 43.301 42.059 -0.059 0.000 1.226 149 L HN 0.493 nan 8.230 nan 0.000 0.429 150 V N 5.044 124.937 119.914 -0.035 0.000 2.557 150 V HA -0.077 4.043 4.120 0.000 0.000 0.301 150 V C 1.420 177.527 176.094 0.022 0.000 1.026 150 V CA 0.453 62.747 62.300 -0.011 0.000 1.137 150 V CB 0.534 32.336 31.823 -0.034 0.000 0.917 150 V HN 0.839 nan 8.190 nan 0.000 0.484 151 D N 3.089 123.519 120.400 0.051 0.000 2.104 151 D HA -0.141 4.499 4.640 0.000 0.000 0.194 151 D C 1.021 177.425 176.300 0.173 0.000 0.994 151 D CA 1.427 55.498 54.000 0.118 0.000 0.830 151 D CB 0.268 41.142 40.800 0.123 0.000 0.959 151 D HN 0.714 nan 8.370 nan 0.000 0.452 152 E N -0.514 119.755 120.200 0.114 0.000 2.114 152 E HA 0.233 4.583 4.350 0.000 0.000 0.266 152 E C 0.673 177.336 176.600 0.105 0.000 0.896 152 E CA -0.258 56.216 56.400 0.122 0.000 0.750 152 E CB 0.544 30.283 29.700 0.064 0.000 1.121 152 E HN 0.183 nan 8.360 nan 0.000 0.413 153 I N 2.603 123.263 120.570 0.150 0.000 2.423 153 I HA -0.273 3.898 4.170 0.000 0.000 0.254 153 I C 1.701 177.911 176.117 0.155 0.000 1.151 153 I CA 1.794 63.179 61.300 0.142 0.000 1.421 153 I CB -0.326 37.784 38.000 0.184 0.000 1.079 153 I HN 0.623 nan 8.210 nan 0.000 0.431 154 T N -3.011 111.647 114.554 0.173 0.000 3.088 154 T HA 0.007 4.357 4.350 0.000 0.000 0.259 154 T C 0.990 175.739 174.700 0.083 0.000 1.122 154 T CA 0.447 62.632 62.100 0.141 0.000 1.095 154 T CB -0.732 68.191 68.868 0.092 0.000 0.930 154 T HN 0.403 nan 8.240 nan 0.000 0.508 155 T N -0.015 114.574 114.554 0.059 0.000 2.881 155 T HA 0.534 4.884 4.350 0.000 0.000 0.278 155 T C -0.406 174.299 174.700 0.007 0.000 0.982 155 T CA -0.964 61.158 62.100 0.036 0.000 0.989 155 T CB 1.370 70.256 68.868 0.031 0.000 1.058 155 T HN 0.031 nan 8.240 nan 0.000 0.529 156 E N 1.740 121.934 120.200 -0.010 0.000 2.248 156 E HA 0.447 4.797 4.350 0.000 0.000 0.272 156 E C -2.001 174.529 176.600 -0.117 0.000 1.008 156 E CA -2.150 54.198 56.400 -0.087 0.000 0.856 156 E CB 0.892 30.543 29.700 -0.082 0.000 1.120 156 E HN 0.597 nan 8.360 nan 0.000 0.397 157 P HA 0.016 nan 4.420 nan 0.000 0.274 157 P C -0.219 177.051 177.300 -0.051 0.000 1.260 157 P CA -0.348 62.671 63.100 -0.135 0.000 0.793 157 P CB 0.532 32.099 31.700 -0.223 0.000 1.048 158 D N -0.696 119.759 120.400 0.092 0.000 2.425 158 D HA -0.045 4.596 4.640 0.000 0.000 0.247 158 D C 0.653 177.070 176.300 0.195 0.000 1.147 158 D CA 0.116 54.218 54.000 0.170 0.000 0.879 158 D CB 0.059 40.990 40.800 0.219 0.000 1.179 158 D HN 0.210 nan 8.370 nan 0.000 0.456 159 Y N 1.620 122.024 120.300 0.174 0.000 2.403 159 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 159 Y C 2.072 177.944 175.900 -0.046 0.000 1.143 159 Y CA 0.713 58.882 58.100 0.115 0.000 1.257 159 Y CB 0.143 38.638 38.460 0.060 0.000 0.984 159 Y HN 0.493 nan 8.280 nan 0.000 0.550 160 E N -0.205 120.056 120.200 0.102 0.000 2.333 160 E HA -0.149 4.201 4.350 0.000 0.000 0.198 160 E C 2.256 178.659 176.600 -0.328 0.000 1.007 160 E CA 0.798 57.164 56.400 -0.057 0.000 0.845 160 E CB -0.242 29.469 29.700 0.018 0.000 0.766 160 E HN 0.505 nan 8.360 nan 0.000 0.507 161 A N 1.394 124.035 122.820 -0.297 0.000 1.898 161 A HA -0.023 4.297 4.320 0.000 0.000 0.216 161 A C 2.409 179.726 177.584 -0.444 0.000 1.181 161 A CA 1.625 53.307 52.037 -0.591 0.000 0.620 161 A CB -0.444 18.626 19.000 0.116 0.000 0.819 161 A HN 0.259 nan 8.150 nan 0.000 0.442 162 A N -0.640 121.858 122.820 -0.536 0.000 2.070 162 A HA 0.078 4.398 4.320 0.000 0.000 0.220 162 A C 1.868 179.194 177.584 -0.430 0.000 1.159 162 A CA 1.388 52.923 52.037 -0.838 0.000 0.656 162 A CB -0.429 17.770 19.000 -1.335 0.000 0.800 162 A HN 0.479 nan 8.150 nan 0.000 0.453 163 L N -1.090 119.936 121.223 -0.328 0.000 2.664 163 L HA 0.269 4.609 4.340 0.000 0.000 0.233 163 L C 1.232 177.980 176.870 -0.203 0.000 1.113 163 L CA -0.048 54.662 54.840 -0.217 0.000 0.896 163 L CB -0.155 41.816 42.059 -0.147 0.000 1.163 163 L HN 0.278 nan 8.230 nan 0.000 0.497 164 A N 1.384 124.016 122.820 -0.314 0.000 2.532 164 A HA 0.263 4.583 4.320 0.000 0.000 0.269 164 A C 1.031 178.558 177.584 -0.096 0.000 1.079 164 A CA 0.098 51.985 52.037 -0.250 0.000 0.800 164 A CB -0.757 17.982 19.000 -0.436 0.000 1.000 164 A HN 0.096 nan 8.150 nan 0.000 0.522 165 V N 0.000 119.886 119.914 -0.047 0.000 2.409 165 V HA 0.000 4.120 4.120 0.000 0.000 0.244 165 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 165 V CB 0.000 31.834 31.823 0.018 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556