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 2opl_1_A DATA FIRST_RESID 4 DATA SEQUENCE TTVVNGVNVD QLXATIEQIK AKPEIAQFKF RATNQWXGGT HNQATIKDFY DATA SEQUENCE GAXAEDDTRK PXVFDLDEPP VLLGENRGAN PVEYLLVALS GCLTTSLVAH DATA SEQUENCE AAARGIALRG VKSRYEGDID LRGFLGLSEE VPVGYREIRV FFSIDADLTD DATA SEQUENCE GQKEELIRXA QKYSPVYNTV AKPVPVAVLL DR 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.695 174.700 -0.008 0.000 1.109 4 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 4 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 5 T N -0.730 113.820 114.554 -0.007 0.000 2.990 5 T HA 0.560 4.910 4.350 -0.000 0.000 0.250 5 T C 0.284 174.978 174.700 -0.011 0.000 1.041 5 T CA 0.044 62.138 62.100 -0.009 0.000 1.010 5 T CB 0.646 69.510 68.868 -0.006 0.000 1.003 5 T HN 0.189 nan 8.240 nan 0.000 0.499 6 V N 1.650 121.559 119.914 -0.009 0.000 2.638 6 V HA 0.682 4.802 4.120 -0.000 0.000 0.306 6 V C -1.070 175.018 176.094 -0.010 0.000 1.052 6 V CA -0.890 61.404 62.300 -0.010 0.000 0.885 6 V CB 2.235 34.054 31.823 -0.006 0.000 0.999 6 V HN 0.197 nan 8.190 nan 0.000 0.424 7 V N 4.146 124.052 119.914 -0.014 0.000 2.623 7 V HA 0.535 4.655 4.120 -0.000 0.000 0.304 7 V C 0.098 176.186 176.094 -0.011 0.000 1.054 7 V CA -0.834 61.459 62.300 -0.012 0.000 0.882 7 V CB 1.862 33.676 31.823 -0.016 0.000 1.002 7 V HN 0.943 nan 8.190 nan 0.000 0.424 8 N N 3.187 121.884 118.700 -0.005 0.000 2.725 8 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 8 N C 1.157 176.666 175.510 -0.001 0.000 1.103 8 N CA 1.649 54.699 53.050 -0.001 0.000 0.707 8 N CB -1.175 37.311 38.487 -0.001 0.000 1.043 8 N HN 1.725 nan 8.380 nan 0.000 0.553 9 G N -2.338 106.461 108.800 -0.002 0.000 2.168 9 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 9 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 9 G C -0.003 174.893 174.900 -0.007 0.000 0.997 9 G CA 0.517 45.616 45.100 -0.002 0.000 0.708 9 G HN 0.525 nan 8.290 nan 0.000 0.520 10 V N 0.927 120.832 119.914 -0.015 0.000 2.435 10 V HA 0.407 4.526 4.120 -0.000 0.000 0.290 10 V C 0.459 176.538 176.094 -0.024 0.000 1.030 10 V CA -1.229 61.056 62.300 -0.024 0.000 0.881 10 V CB 1.820 33.619 31.823 -0.040 0.000 0.983 10 V HN 0.357 nan 8.190 nan 0.000 0.445 11 N N 3.721 122.408 118.700 -0.022 0.000 2.415 11 N HA 0.090 4.829 4.740 -0.000 0.000 0.250 11 N C 0.802 176.296 175.510 -0.028 0.000 1.127 11 N CA 0.042 53.081 53.050 -0.019 0.000 0.945 11 N CB 1.705 40.186 38.487 -0.011 0.000 1.196 11 N HN 0.470 nan 8.380 nan 0.000 0.499 12 V N 3.087 122.984 119.914 -0.029 0.000 2.667 12 V HA -0.154 3.966 4.120 -0.000 0.000 0.252 12 V C 1.538 177.614 176.094 -0.030 0.000 1.065 12 V CA 1.180 63.458 62.300 -0.037 0.000 1.083 12 V CB -0.273 31.529 31.823 -0.034 0.000 0.692 12 V HN 0.542 nan 8.190 nan 0.000 0.468 13 D N -0.192 120.196 120.400 -0.021 0.000 2.097 13 D HA -0.209 4.430 4.640 -0.000 0.000 0.195 13 D C 2.186 178.477 176.300 -0.015 0.000 0.989 13 D CA 1.504 55.494 54.000 -0.016 0.000 0.827 13 D CB -0.165 40.630 40.800 -0.010 0.000 0.966 13 D HN 0.517 nan 8.370 nan 0.000 0.456 14 Q N -0.299 119.492 119.800 -0.014 0.000 2.084 14 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 14 Q C 1.065 177.053 176.000 -0.020 0.000 0.978 14 Q CA 0.340 56.137 55.803 -0.010 0.000 0.844 14 Q CB -0.071 28.664 28.738 -0.005 0.000 0.898 14 Q HN 0.150 nan 8.270 nan 0.000 0.426 18 T N 1.049 115.603 114.554 -0.001 0.000 2.746 18 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 18 T C 1.803 176.506 174.700 0.004 0.000 1.039 18 T CA 1.805 63.910 62.100 0.009 0.000 1.142 18 T CB -0.408 68.462 68.868 0.003 0.000 0.866 18 T HN 0.396 nan 8.240 nan 0.000 0.444 19 I N 0.915 121.477 120.570 -0.014 0.000 2.179 19 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 19 I C 2.723 178.838 176.117 -0.003 0.000 1.088 19 I CA 1.130 62.421 61.300 -0.016 0.000 1.357 19 I CB -0.266 37.713 38.000 -0.034 0.000 1.051 19 I HN 0.131 nan 8.210 nan 0.000 0.409 20 E N 0.554 120.753 120.200 -0.003 0.000 2.106 20 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 20 E C 2.160 178.766 176.600 0.009 0.000 0.984 20 E CA 1.133 57.535 56.400 0.002 0.000 0.806 20 E CB -0.300 29.400 29.700 -0.000 0.000 0.750 20 E HN 0.595 nan 8.360 nan 0.000 0.458 21 Q N 0.125 119.932 119.800 0.013 0.000 2.084 21 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 21 Q C 2.354 178.369 176.000 0.026 0.000 0.978 21 Q CA 1.032 56.846 55.803 0.019 0.000 0.844 21 Q CB -0.116 28.636 28.738 0.024 0.000 0.898 21 Q HN 0.282 nan 8.270 nan 0.000 0.426 22 I N 0.557 121.145 120.570 0.030 0.000 2.353 22 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 22 I C 2.094 178.229 176.117 0.031 0.000 1.119 22 I CA 1.050 62.374 61.300 0.040 0.000 1.417 22 I CB -0.103 37.924 38.000 0.045 0.000 1.078 22 I HN 0.113 nan 8.210 nan 0.000 0.421 23 K N 0.830 121.243 120.400 0.021 0.000 2.063 23 K HA -0.181 4.138 4.320 -0.000 0.000 0.208 23 K C 2.224 178.835 176.600 0.019 0.000 1.048 23 K CA 1.649 57.947 56.287 0.018 0.000 0.928 23 K CB -0.268 32.239 32.500 0.012 0.000 0.713 23 K HN 0.323 nan 8.250 nan 0.000 0.442 24 A N 1.388 124.219 122.820 0.017 0.000 1.897 24 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 24 A C 0.685 178.281 177.584 0.019 0.000 1.181 24 A CA 1.167 53.214 52.037 0.016 0.000 0.620 24 A CB 0.105 19.113 19.000 0.013 0.000 0.821 24 A HN 0.140 nan 8.150 nan 0.000 0.443 25 K N -0.832 119.582 120.400 0.023 0.000 2.752 25 K HA 0.276 4.596 4.320 -0.000 0.000 0.199 25 K C -2.591 174.030 176.600 0.036 0.000 1.069 25 K CA -1.573 54.729 56.287 0.026 0.000 1.033 25 K CB 1.817 34.330 32.500 0.021 0.000 1.229 25 K HN -0.003 nan 8.250 nan 0.000 0.572 26 P HA -0.258 nan 4.420 nan 0.000 0.221 26 P C 1.147 178.486 177.300 0.066 0.000 1.145 26 P CA 1.100 64.231 63.100 0.052 0.000 0.795 26 P CB 0.250 31.978 31.700 0.047 0.000 0.775 27 E N -0.039 120.195 120.200 0.056 0.000 2.209 27 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 27 E C 1.702 178.344 176.600 0.068 0.000 0.993 27 E CA 1.186 57.624 56.400 0.063 0.000 0.819 27 E CB -1.130 28.599 29.700 0.049 0.000 0.745 27 E HN 0.227 nan 8.360 nan 0.000 0.477 28 I N 1.707 122.314 120.570 0.060 0.000 2.454 28 I HA -0.141 4.029 4.170 -0.000 0.000 0.254 28 I C 2.396 178.610 176.117 0.161 0.000 1.156 28 I CA 1.135 62.471 61.300 0.059 0.000 1.433 28 I CB -1.109 36.925 38.000 0.056 0.000 1.082 28 I HN 0.119 nan 8.210 nan 0.000 0.432 29 A N -0.048 122.885 122.820 0.190 0.000 2.206 29 A HA -0.065 4.255 4.320 -0.000 0.000 0.211 29 A C 1.133 178.947 177.584 0.382 0.000 1.158 29 A CA 0.291 52.497 52.037 0.281 0.000 0.761 29 A CB -0.296 18.803 19.000 0.165 0.000 0.801 29 A HN 0.334 nan 8.150 nan 0.000 0.473 30 Q N -0.133 119.828 119.800 0.270 0.000 2.296 30 Q HA 0.389 4.728 4.340 -0.000 0.000 0.263 30 Q C -1.408 174.754 176.000 0.270 0.000 1.026 30 Q CA 0.483 56.442 55.803 0.260 0.000 0.912 30 Q CB 0.368 29.216 28.738 0.183 0.000 1.198 30 Q HN 0.403 nan 8.270 nan 0.000 0.407 31 F N 1.406 121.410 119.950 0.091 0.000 2.538 31 F HA 0.451 4.977 4.527 -0.000 0.000 0.325 31 F C 0.257 175.991 175.800 -0.110 0.000 1.066 31 F CA -0.751 57.233 58.000 -0.028 0.000 0.946 31 F CB 1.668 40.597 39.000 -0.118 0.000 1.199 31 F HN 0.139 nan 8.300 nan 0.000 0.473 32 K N 2.636 122.957 120.400 -0.132 0.000 2.443 32 K HA 0.575 4.895 4.320 -0.000 0.000 0.252 32 K C -1.740 174.644 176.600 -0.360 0.000 0.933 32 K CA -0.584 55.622 56.287 -0.136 0.000 0.792 32 K CB 2.135 34.622 32.500 -0.022 0.000 1.185 32 K HN 0.296 nan 8.250 nan 0.000 0.425 33 F N 1.324 121.408 119.950 0.223 0.000 2.492 33 F HA 0.577 5.104 4.527 -0.000 0.000 0.327 33 F C 0.329 176.215 175.800 0.142 0.000 1.079 33 F CA -0.816 57.303 58.000 0.197 0.000 0.967 33 F CB 1.739 40.824 39.000 0.140 0.000 1.169 33 F HN 0.217 nan 8.300 nan 0.000 0.472 34 R N 1.027 121.714 120.500 0.313 0.000 2.808 34 R HA 0.940 5.279 4.340 -0.000 0.000 0.272 34 R C -1.430 174.975 176.300 0.174 0.000 0.995 34 R CA -1.284 54.932 56.100 0.194 0.000 0.917 34 R CB 2.431 32.822 30.300 0.152 0.000 1.217 34 R HN 0.781 nan 8.270 nan 0.000 0.471 35 A N 0.340 123.234 122.820 0.123 0.000 2.594 35 A HA 0.739 5.059 4.320 -0.000 0.000 0.291 35 A C -1.006 176.627 177.584 0.082 0.000 1.105 35 A CA -0.721 51.381 52.037 0.108 0.000 0.694 35 A CB 1.970 21.021 19.000 0.085 0.000 1.291 35 A HN 0.695 nan 8.150 nan 0.000 0.410 36 T N -0.491 114.110 114.554 0.079 0.000 2.916 36 T HA 0.748 5.098 4.350 -0.000 0.000 0.292 36 T C -0.881 173.853 174.700 0.057 0.000 1.055 36 T CA -0.845 61.292 62.100 0.061 0.000 1.009 36 T CB 1.869 70.771 68.868 0.056 0.000 1.118 36 T HN 0.769 nan 8.240 nan 0.000 0.497 37 N N 0.970 119.698 118.700 0.047 0.000 2.287 37 N HA 0.250 4.990 4.740 -0.000 0.000 0.289 37 N C -1.800 173.742 175.510 0.053 0.000 1.066 37 N CA -0.363 52.714 53.050 0.045 0.000 0.841 37 N CB 2.868 41.376 38.487 0.035 0.000 1.599 37 N HN 0.855 nan 8.380 nan 0.000 0.476 38 Q N 2.746 122.576 119.800 0.049 0.000 2.333 38 Q HA 0.274 4.614 4.340 -0.000 0.000 0.267 38 Q C -0.844 175.213 176.000 0.096 0.000 1.012 38 Q CA -0.799 55.043 55.803 0.065 0.000 0.824 38 Q CB 1.730 30.482 28.738 0.023 0.000 1.290 38 Q HN 0.576 nan 8.270 nan 0.000 0.449 42 G N 1.013 110.024 108.800 0.351 0.000 2.596 42 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.295 42 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.295 42 G C 1.504 176.674 174.900 0.452 0.000 1.240 42 G CA 1.407 46.727 45.100 0.367 0.000 0.985 42 G HN 2.292 nan 8.290 nan 0.000 0.555 43 T N -2.141 112.579 114.554 0.277 0.000 3.148 43 T HA 0.193 4.543 4.350 -0.000 0.000 0.253 43 T C 0.819 175.686 174.700 0.278 0.000 1.134 43 T CA 1.400 63.640 62.100 0.234 0.000 1.051 43 T CB -0.228 68.720 68.868 0.132 0.000 0.959 43 T HN 0.862 nan 8.240 nan 0.000 0.525 44 H N 1.741 120.912 119.070 0.169 0.000 2.517 44 H HA 0.490 5.046 4.556 -0.000 0.000 0.317 44 H C -0.436 174.984 175.328 0.152 0.000 1.080 44 H CA -0.874 55.239 56.048 0.110 0.000 1.301 44 H CB 0.602 30.386 29.762 0.036 0.000 1.425 44 H HN 0.526 nan 8.280 nan 0.000 0.471 45 N N 3.019 121.772 118.700 0.088 0.000 2.647 45 N HA 0.187 4.927 4.740 -0.000 0.000 0.266 45 N C -1.840 173.637 175.510 -0.055 0.000 1.373 45 N CA -1.027 52.002 53.050 -0.035 0.000 0.807 45 N CB 2.185 40.758 38.487 0.143 0.000 1.513 45 N HN 0.570 nan 8.380 nan 0.000 0.505 46 Q N 0.063 119.831 119.800 -0.053 0.000 2.304 46 Q HA 0.721 5.061 4.340 -0.000 0.000 0.270 46 Q C -1.768 174.254 176.000 0.038 0.000 1.035 46 Q CA -0.946 54.859 55.803 0.003 0.000 0.781 46 Q CB 1.837 30.554 28.738 -0.036 0.000 1.261 46 Q HN 0.865 nan 8.270 nan 0.000 0.444 47 A N 2.580 125.450 122.820 0.082 0.000 2.325 47 A HA 0.820 5.140 4.320 -0.000 0.000 0.333 47 A C -0.743 176.949 177.584 0.180 0.000 1.155 47 A CA -0.349 51.752 52.037 0.107 0.000 0.814 47 A CB 1.686 20.727 19.000 0.069 0.000 1.206 47 A HN 0.651 nan 8.150 nan 0.000 0.482 48 T N 2.785 117.430 114.554 0.151 0.000 2.848 48 T HA 0.518 4.868 4.350 -0.000 0.000 0.285 48 T C -0.607 174.202 174.700 0.181 0.000 0.995 48 T CA -0.251 61.940 62.100 0.151 0.000 0.970 48 T CB 0.830 69.749 68.868 0.084 0.000 0.976 48 T HN 0.418 nan 8.240 nan 0.000 0.441 49 I N 3.333 124.039 120.570 0.227 0.000 2.404 49 I HA 0.585 4.755 4.170 -0.000 0.000 0.293 49 I C 0.381 176.610 176.117 0.186 0.000 0.992 49 I CA -0.629 60.808 61.300 0.228 0.000 1.149 49 I CB 1.867 40.049 38.000 0.303 0.000 1.315 49 I HN 0.626 nan 8.210 nan 0.000 0.446 50 K N 4.394 124.905 120.400 0.186 0.000 2.904 50 K HA 0.183 4.503 4.320 -0.000 0.000 0.257 50 K C -0.610 176.113 176.600 0.205 0.000 1.834 50 K CA 0.037 56.420 56.287 0.160 0.000 1.045 50 K CB 0.028 32.593 32.500 0.108 0.000 2.283 50 K HN 0.611 nan 8.250 nan 0.000 0.397 51 D N 0.918 121.416 120.400 0.162 0.000 2.354 51 D HA 0.286 4.926 4.640 -0.000 0.000 0.247 51 D C 0.113 176.576 176.300 0.272 0.000 1.138 51 D CA -0.200 53.882 54.000 0.136 0.000 0.958 51 D CB 0.891 41.714 40.800 0.038 0.000 1.144 51 D HN 0.243 nan 8.370 nan 0.000 0.458 52 F N -2.273 117.722 119.950 0.076 0.000 2.715 52 F HA 0.607 5.134 4.527 -0.000 0.000 0.318 52 F C -1.903 173.886 175.800 -0.017 0.000 1.141 52 F CA -1.569 56.451 58.000 0.033 0.000 0.950 52 F CB 1.433 40.483 39.000 0.084 0.000 1.374 52 F HN 0.316 nan 8.300 nan 0.000 0.477 53 Y N 0.449 120.680 120.300 -0.115 0.000 2.409 53 Y HA 0.807 5.357 4.550 -0.000 0.000 0.343 53 Y C -0.421 175.216 175.900 -0.439 0.000 0.973 53 Y CA -0.563 57.359 58.100 -0.297 0.000 1.064 53 Y CB 1.986 40.307 38.460 -0.230 0.000 1.207 53 Y HN 1.116 nan 8.280 nan 0.000 0.452 54 G N 2.427 110.516 108.800 -1.185 0.000 2.466 54 G HA2 0.626 4.586 3.960 -0.000 0.000 0.291 54 G HA3 0.626 4.586 3.960 -0.000 0.000 0.291 54 G C -0.927 173.278 174.900 -1.158 0.000 1.460 54 G CA -0.132 43.913 45.100 -1.758 0.000 0.791 54 G HN 1.595 nan 8.290 nan 0.000 0.505 58 E N 1.400 121.492 120.200 -0.180 0.000 2.392 58 E HA 0.275 4.625 4.350 -0.000 0.000 0.264 58 E C -0.994 175.407 176.600 -0.332 0.000 1.024 58 E CA 0.213 56.521 56.400 -0.153 0.000 0.903 58 E CB 1.091 30.767 29.700 -0.040 0.000 0.963 58 E HN 0.533 nan 8.360 nan 0.000 0.432 59 D N 1.952 122.034 120.400 -0.530 0.000 2.505 59 D HA 0.112 4.752 4.640 -0.000 0.000 0.250 59 D C -0.916 175.141 176.300 -0.404 0.000 1.164 59 D CA -0.447 53.188 54.000 -0.607 0.000 0.870 59 D CB 0.856 40.932 40.800 -1.206 0.000 1.160 59 D HN 0.182 nan 8.370 nan 0.000 0.549 60 D N 2.313 122.599 120.400 -0.190 0.000 2.670 60 D HA 0.040 4.680 4.640 -0.000 0.000 0.255 60 D C 1.470 177.756 176.300 -0.023 0.000 1.286 60 D CA 0.077 54.033 54.000 -0.074 0.000 0.830 60 D CB 0.448 41.219 40.800 -0.049 0.000 1.065 60 D HN 0.367 nan 8.370 nan 0.000 0.486 61 T N -2.979 111.565 114.554 -0.016 0.000 3.043 61 T HA 0.142 4.492 4.350 -0.000 0.000 0.263 61 T C 1.121 175.859 174.700 0.063 0.000 1.094 61 T CA 0.084 62.198 62.100 0.023 0.000 1.127 61 T CB 0.128 69.016 68.868 0.032 0.000 0.905 61 T HN -0.029 nan 8.240 nan 0.000 0.490 62 R N 1.796 122.358 120.500 0.103 0.000 2.490 62 R HA 0.372 4.712 4.340 -0.000 0.000 0.278 62 R C 0.152 176.501 176.300 0.081 0.000 1.069 62 R CA -0.641 55.527 56.100 0.114 0.000 1.080 62 R CB 0.806 31.209 30.300 0.171 0.000 1.030 62 R HN 0.295 nan 8.270 nan 0.000 0.491 63 K N 3.673 124.111 120.400 0.064 0.000 2.489 63 K HA 0.047 4.367 4.320 -0.000 0.000 0.278 63 K C -1.853 174.778 176.600 0.051 0.000 1.000 63 K CA -1.083 55.231 56.287 0.045 0.000 1.012 63 K CB 0.370 32.889 32.500 0.032 0.000 0.903 63 K HN 0.269 nan 8.250 nan 0.000 0.485 67 F N 1.759 121.751 119.950 0.070 0.000 2.547 67 F HA 0.597 5.124 4.527 -0.000 0.000 0.316 67 F C 0.065 175.918 175.800 0.087 0.000 1.121 67 F CA -0.619 57.446 58.000 0.109 0.000 0.911 67 F CB 1.921 40.971 39.000 0.084 0.000 1.179 67 F HN 0.406 nan 8.300 nan 0.000 0.443 68 D N 3.968 124.561 120.400 0.323 0.000 2.232 68 D HA 0.509 5.149 4.640 -0.000 0.000 0.242 68 D C -0.716 175.764 176.300 0.301 0.000 1.093 68 D CA -0.123 54.056 54.000 0.299 0.000 0.845 68 D CB 2.093 43.068 40.800 0.292 0.000 1.124 68 D HN 0.283 nan 8.370 nan 0.000 0.467 69 L N 2.360 123.723 121.223 0.234 0.000 2.346 69 L HA 0.454 4.794 4.340 -0.000 0.000 0.276 69 L C 0.234 177.249 176.870 0.242 0.000 1.006 69 L CA -0.362 54.587 54.840 0.181 0.000 0.817 69 L CB 1.914 43.962 42.059 -0.019 0.000 1.272 69 L HN 0.288 nan 8.230 nan 0.000 0.421 70 D N -0.113 120.393 120.400 0.177 0.000 3.703 70 D HA 0.532 5.171 4.640 -0.000 0.000 0.315 70 D C -1.438 174.909 176.300 0.079 0.000 1.464 70 D CA -0.250 53.827 54.000 0.127 0.000 0.982 70 D CB 1.360 42.188 40.800 0.046 0.000 1.391 70 D HN 0.384 nan 8.370 nan 0.000 0.625 71 E N -0.298 119.928 120.200 0.044 0.000 2.412 71 E HA 0.377 4.726 4.350 -0.000 0.000 0.279 71 E C -2.469 174.135 176.600 0.007 0.000 0.984 71 E CA -1.615 54.794 56.400 0.014 0.000 0.788 71 E CB 1.918 31.614 29.700 -0.007 0.000 1.277 71 E HN 0.220 nan 8.360 nan 0.000 0.455 72 P HA 0.173 nan 4.420 nan 0.000 0.274 72 P C -2.120 175.177 177.300 -0.004 0.000 1.246 72 P CA -1.243 61.855 63.100 -0.004 0.000 0.795 72 P CB 0.484 32.180 31.700 -0.006 0.000 1.006 73 P HA -0.168 nan 4.420 nan 0.000 0.216 73 P C 1.709 179.010 177.300 0.003 0.000 1.154 73 P CA 1.005 64.107 63.100 0.003 0.000 0.865 73 P CB -0.240 31.461 31.700 0.002 0.000 0.789 74 V N -1.042 118.871 119.914 -0.002 0.000 2.720 74 V HA -0.125 3.995 4.120 -0.000 0.000 0.256 74 V C 1.473 177.562 176.094 -0.009 0.000 1.082 74 V CA 1.551 63.849 62.300 -0.003 0.000 1.101 74 V CB -0.799 31.022 31.823 -0.004 0.000 0.693 74 V HN 0.037 nan 8.190 nan 0.000 0.479 75 L N -0.081 121.130 121.223 -0.020 0.000 3.017 75 L HA 0.392 4.732 4.340 -0.000 0.000 0.255 75 L C 0.619 177.477 176.870 -0.019 0.000 1.247 75 L CA -0.141 54.675 54.840 -0.041 0.000 1.038 75 L CB 0.263 42.273 42.059 -0.081 0.000 1.380 75 L HN 0.219 nan 8.230 nan 0.000 0.548 76 L N -1.049 120.178 121.223 0.006 0.000 4.793 76 L HA -0.190 4.149 4.340 -0.000 0.000 0.404 76 L C 0.738 177.630 176.870 0.037 0.000 1.022 76 L CA 0.381 55.239 54.840 0.029 0.000 1.242 76 L CB -2.192 39.894 42.059 0.046 0.000 2.049 76 L HN 0.483 nan 8.230 nan 0.000 0.637 77 G N -0.195 108.620 108.800 0.025 0.000 2.938 77 G HA2 0.712 4.672 3.960 -0.000 0.000 0.258 77 G HA3 0.712 4.672 3.960 -0.000 0.000 0.258 77 G C 0.106 175.012 174.900 0.010 0.000 1.356 77 G CA -0.118 44.999 45.100 0.028 0.000 1.052 77 G HN 0.237 nan 8.290 nan 0.000 0.550 78 E N 0.383 120.579 120.200 -0.006 0.000 3.105 78 E HA 0.131 4.480 4.350 -0.000 0.000 0.198 78 E C -0.435 176.144 176.600 -0.035 0.000 0.976 78 E CA -0.605 55.782 56.400 -0.020 0.000 1.219 78 E CB 0.337 30.022 29.700 -0.026 0.000 1.081 78 E HN 0.396 nan 8.360 nan 0.000 0.464 79 N N 1.617 120.302 118.700 -0.025 0.000 2.727 79 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 79 N C 0.366 175.847 175.510 -0.047 0.000 1.048 79 N CA 0.623 53.660 53.050 -0.022 0.000 0.714 79 N CB -0.815 37.664 38.487 -0.014 0.000 0.959 79 N HN 0.388 nan 8.380 nan 0.000 0.544 80 R N -0.205 120.235 120.500 -0.100 0.000 2.323 80 R HA 0.173 4.512 4.340 -0.000 0.000 0.198 80 R C 1.350 177.592 176.300 -0.096 0.000 0.988 80 R CA 0.835 56.819 56.100 -0.193 0.000 1.041 80 R CB 0.351 30.345 30.300 -0.510 0.000 0.926 80 R HN 0.374 nan 8.270 nan 0.000 0.476 81 G N -0.990 107.813 108.800 0.006 0.000 2.338 81 G HA2 0.421 4.381 3.960 -0.000 0.000 0.295 81 G HA3 0.421 4.381 3.960 -0.000 0.000 0.295 81 G C -1.539 173.443 174.900 0.136 0.000 1.461 81 G CA -0.492 44.678 45.100 0.116 0.000 0.817 81 G HN 0.126 nan 8.290 nan 0.000 0.556 82 A N 0.015 122.944 122.820 0.182 0.000 2.386 82 A HA 0.576 4.896 4.320 -0.000 0.000 0.246 82 A C 0.775 178.515 177.584 0.260 0.000 1.089 82 A CA 0.472 52.586 52.037 0.130 0.000 0.790 82 A CB -0.000 18.954 19.000 -0.077 0.000 1.042 82 A HN 1.704 nan 8.150 nan 0.000 0.497 83 N N 0.130 118.932 118.700 0.170 0.000 2.476 83 N HA 0.397 5.137 4.740 -0.000 0.000 0.275 83 N C -2.581 173.064 175.510 0.225 0.000 1.190 83 N CA -2.044 51.100 53.050 0.155 0.000 0.977 83 N CB 0.287 38.805 38.487 0.052 0.000 1.200 83 N HN 0.110 nan 8.380 nan 0.000 0.515 84 P HA -0.136 nan 4.420 nan 0.000 0.217 84 P C 1.345 178.723 177.300 0.131 0.000 1.150 84 P CA 1.319 64.483 63.100 0.106 0.000 0.832 84 P CB 0.030 31.738 31.700 0.013 0.000 0.787 85 V N -2.489 117.471 119.914 0.076 0.000 2.809 85 V HA -0.140 3.980 4.120 -0.000 0.000 0.256 85 V C 1.898 178.122 176.094 0.217 0.000 1.080 85 V CA 1.480 63.850 62.300 0.115 0.000 1.102 85 V CB -1.432 30.325 31.823 -0.109 0.000 0.705 85 V HN 0.059 nan 8.190 nan 0.000 0.475 86 E N -0.383 119.907 120.200 0.149 0.000 2.072 86 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 86 E C 2.038 178.657 176.600 0.033 0.000 0.982 86 E CA 1.590 58.039 56.400 0.083 0.000 0.803 86 E CB -0.325 29.390 29.700 0.026 0.000 0.755 86 E HN 0.726 nan 8.360 nan 0.000 0.453 87 Y N 0.490 120.784 120.300 -0.009 0.000 2.256 87 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 87 Y C 2.182 178.046 175.900 -0.061 0.000 1.155 87 Y CA 0.787 58.853 58.100 -0.056 0.000 1.203 87 Y CB -0.100 38.316 38.460 -0.072 0.000 0.980 87 Y HN 0.104 nan 8.280 nan 0.000 0.530 88 L N -0.236 121.073 121.223 0.144 0.000 2.046 88 L HA -0.189 4.150 4.340 -0.000 0.000 0.208 88 L C 1.959 178.825 176.870 -0.007 0.000 1.077 88 L CA 1.647 56.538 54.840 0.086 0.000 0.747 88 L CB -0.779 41.385 42.059 0.174 0.000 0.896 88 L HN 0.203 nan 8.230 nan 0.000 0.432 89 L N -2.030 119.177 121.223 -0.027 0.000 2.083 89 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 89 L C 2.436 179.129 176.870 -0.296 0.000 1.083 89 L CA 0.833 55.575 54.840 -0.164 0.000 0.752 89 L CB -0.782 41.207 42.059 -0.117 0.000 0.899 89 L HN 0.097 nan 8.230 nan 0.000 0.433 90 V N 0.446 120.227 119.914 -0.220 0.000 2.287 90 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 90 V C 2.836 178.807 176.094 -0.205 0.000 1.053 90 V CA 2.021 64.174 62.300 -0.246 0.000 1.027 90 V CB -0.947 30.735 31.823 -0.236 0.000 0.646 90 V HN 0.504 nan 8.190 nan 0.000 0.447 91 A N -0.331 122.409 122.820 -0.132 0.000 1.883 91 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 91 A C 2.178 179.703 177.584 -0.098 0.000 1.186 91 A CA 2.233 54.209 52.037 -0.101 0.000 0.624 91 A CB -0.647 18.313 19.000 -0.066 0.000 0.822 91 A HN 0.459 nan 8.150 nan 0.000 0.444 92 L N 0.838 121.996 121.223 -0.109 0.000 2.046 92 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 92 L C 2.808 179.641 176.870 -0.061 0.000 1.077 92 L CA 2.875 57.687 54.840 -0.047 0.000 0.747 92 L CB -0.717 41.328 42.059 -0.024 0.000 0.896 92 L HN 0.534 nan 8.230 nan 0.000 0.432 93 S N -1.116 114.366 115.700 -0.363 0.000 2.368 93 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 93 S C 2.111 176.674 174.600 -0.062 0.000 1.030 93 S CA 0.922 58.864 58.200 -0.431 0.000 0.999 93 S CB -1.519 61.110 63.200 -0.952 0.000 0.844 93 S HN 0.489 nan 8.310 nan 0.000 0.459 94 G N 0.086 108.834 108.800 -0.087 0.000 2.408 94 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 94 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 94 G C 1.742 176.655 174.900 0.020 0.000 1.150 94 G CA 0.777 45.863 45.100 -0.023 0.000 0.776 94 G HN 0.620 nan 8.290 nan 0.000 0.542 95 C N 0.090 119.400 119.300 0.018 0.000 2.489 95 C HA 0.170 4.630 4.460 -0.000 0.000 0.279 95 C C 2.939 177.982 174.990 0.089 0.000 1.266 95 C CA 0.697 59.736 59.018 0.035 0.000 1.707 95 C CB -1.082 26.672 27.740 0.025 0.000 2.059 95 C HN 0.420 nan 8.230 nan 0.000 0.481 96 L N 0.347 121.663 121.223 0.156 0.000 2.042 96 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 96 L C 2.732 179.705 176.870 0.171 0.000 1.076 96 L CA 2.203 57.152 54.840 0.181 0.000 0.749 96 L CB -0.999 41.280 42.059 0.366 0.000 0.893 96 L HN 0.398 nan 8.230 nan 0.000 0.432 97 T N -1.561 113.169 114.554 0.293 0.000 2.708 97 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 97 T C 1.889 176.662 174.700 0.120 0.000 1.037 97 T CA 1.919 64.183 62.100 0.273 0.000 1.146 97 T CB -0.289 68.743 68.868 0.274 0.000 0.865 97 T HN 0.325 nan 8.240 nan 0.000 0.435 98 T N 1.777 116.381 114.554 0.084 0.000 2.777 98 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 98 T C 2.446 177.177 174.700 0.052 0.000 1.040 98 T CA 1.289 63.415 62.100 0.043 0.000 1.141 98 T CB -0.380 68.495 68.868 0.013 0.000 0.868 98 T HN 0.283 nan 8.240 nan 0.000 0.444 99 S N 1.175 116.921 115.700 0.077 0.000 2.359 99 S HA -0.013 4.456 4.470 -0.000 0.000 0.224 99 S C 1.941 176.638 174.600 0.163 0.000 1.035 99 S CA 0.852 59.145 58.200 0.155 0.000 1.018 99 S CB -0.496 62.768 63.200 0.105 0.000 0.876 99 S HN 0.374 nan 8.310 nan 0.000 0.448 100 L N 1.315 122.548 121.223 0.018 0.000 1.994 100 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 100 L C 2.189 179.068 176.870 0.014 0.000 1.071 100 L CA 1.361 56.172 54.840 -0.049 0.000 0.745 100 L CB -0.333 41.597 42.059 -0.215 0.000 0.892 100 L HN 0.144 nan 8.230 nan 0.000 0.431 101 V N 0.035 119.961 119.914 0.020 0.000 2.358 101 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 101 V C 2.731 178.822 176.094 -0.004 0.000 1.047 101 V CA 1.698 64.007 62.300 0.016 0.000 1.035 101 V CB -0.888 30.949 31.823 0.025 0.000 0.658 101 V HN 0.600 nan 8.190 nan 0.000 0.452 102 A N -0.946 121.863 122.820 -0.019 0.000 1.930 102 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 102 A C 1.978 179.452 177.584 -0.184 0.000 1.175 102 A CA 1.875 53.847 52.037 -0.109 0.000 0.627 102 A CB -0.731 18.174 19.000 -0.159 0.000 0.815 102 A HN 0.679 nan 8.150 nan 0.000 0.443 103 H N -0.482 118.559 119.070 -0.050 0.000 2.389 103 H HA 0.133 4.689 4.556 -0.000 0.000 0.299 103 H C 2.421 177.725 175.328 -0.040 0.000 1.081 103 H CA 1.377 57.392 56.048 -0.054 0.000 1.345 103 H CB -0.061 29.691 29.762 -0.017 0.000 1.393 103 H HN 0.516 nan 8.280 nan 0.000 0.520 104 A N 0.893 123.748 122.820 0.058 0.000 1.877 104 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 104 A C 2.528 180.108 177.584 -0.007 0.000 1.186 104 A CA 1.593 53.642 52.037 0.020 0.000 0.620 104 A CB -1.135 17.871 19.000 0.009 0.000 0.822 104 A HN 0.470 nan 8.150 nan 0.000 0.443 105 A N -0.123 122.681 122.820 -0.026 0.000 1.908 105 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 105 A C 2.475 180.030 177.584 -0.049 0.000 1.181 105 A CA 2.200 54.215 52.037 -0.038 0.000 0.627 105 A CB -1.004 17.968 19.000 -0.048 0.000 0.818 105 A HN 1.135 nan 8.150 nan 0.000 0.445 106 A N -0.674 122.100 122.820 -0.076 0.000 2.015 106 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 106 A C 2.138 179.696 177.584 -0.043 0.000 1.163 106 A CA 1.278 53.267 52.037 -0.081 0.000 0.646 106 A CB -0.348 18.569 19.000 -0.139 0.000 0.806 106 A HN 0.527 nan 8.150 nan 0.000 0.448 107 R N -1.440 119.046 120.500 -0.022 0.000 2.310 107 R HA 0.180 4.520 4.340 -0.000 0.000 0.202 107 R C 1.140 177.435 176.300 -0.008 0.000 0.933 107 R CA 0.506 56.602 56.100 -0.006 0.000 1.054 107 R CB -0.039 30.267 30.300 0.010 0.000 0.985 107 R HN 0.650 nan 8.270 nan 0.000 0.489 108 G N 1.597 110.389 108.800 -0.013 0.000 2.160 108 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.251 108 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.251 108 G C 0.034 174.931 174.900 -0.006 0.000 1.008 108 G CA -0.225 44.868 45.100 -0.010 0.000 0.724 108 G HN 0.155 nan 8.290 nan 0.000 0.514 109 I N 1.342 121.909 120.570 -0.004 0.000 2.291 109 I HA 0.556 4.726 4.170 -0.000 0.000 0.290 109 I C 1.000 177.116 176.117 -0.001 0.000 1.050 109 I CA -0.883 60.417 61.300 -0.001 0.000 1.245 109 I CB 0.484 38.484 38.000 0.001 0.000 1.405 109 I HN 0.345 nan 8.210 nan 0.000 0.478 110 A N 8.289 131.109 122.820 0.001 0.000 2.450 110 A HA 0.626 4.946 4.320 -0.000 0.000 0.255 110 A C -0.157 177.431 177.584 0.007 0.000 1.096 110 A CA -0.181 51.858 52.037 0.003 0.000 0.778 110 A CB 0.344 19.346 19.000 0.003 0.000 1.031 110 A HN 0.713 nan 8.150 nan 0.000 0.494 111 L N 2.731 123.960 121.223 0.010 0.000 2.365 111 L HA 0.491 4.830 4.340 -0.000 0.000 0.273 111 L C 1.132 178.014 176.870 0.019 0.000 1.000 111 L CA -0.656 54.194 54.840 0.017 0.000 0.819 111 L CB 2.018 44.091 42.059 0.023 0.000 1.284 111 L HN 0.902 nan 8.230 nan 0.000 0.418 112 R N 1.307 121.820 120.500 0.021 0.000 2.112 112 R HA 0.264 4.604 4.340 -0.000 0.000 0.216 112 R C 0.527 176.843 176.300 0.026 0.000 1.080 112 R CA 0.480 56.592 56.100 0.020 0.000 0.996 112 R CB 0.368 30.678 30.300 0.017 0.000 0.902 112 R HN 0.783 nan 8.270 nan 0.000 0.449 113 G N -0.174 108.647 108.800 0.035 0.000 2.742 113 G HA2 0.491 4.451 3.960 -0.000 0.000 0.296 113 G HA3 0.491 4.451 3.960 -0.000 0.000 0.296 113 G C -1.660 173.279 174.900 0.064 0.000 1.436 113 G CA -0.391 44.735 45.100 0.043 0.000 0.928 113 G HN -0.074 nan 8.290 nan 0.000 0.520 114 V N 1.187 121.150 119.914 0.081 0.000 2.733 114 V HA 0.755 4.875 4.120 -0.000 0.000 0.306 114 V C -0.347 175.812 176.094 0.109 0.000 1.084 114 V CA -0.882 61.499 62.300 0.135 0.000 0.905 114 V CB 1.954 33.889 31.823 0.186 0.000 1.010 114 V HN 1.164 nan 8.190 nan 0.000 0.424 115 K N 2.120 122.572 120.400 0.087 0.000 2.509 115 K HA 0.960 5.280 4.320 -0.000 0.000 0.266 115 K C -1.041 175.449 176.600 -0.183 0.000 0.987 115 K CA -0.684 55.596 56.287 -0.011 0.000 0.868 115 K CB 2.585 35.081 32.500 -0.008 0.000 1.421 115 K HN 0.752 nan 8.250 nan 0.000 0.444 116 S N -0.207 115.337 115.700 -0.260 0.000 2.565 116 S HA 0.645 5.115 4.470 -0.000 0.000 0.269 116 S C -1.327 173.146 174.600 -0.211 0.000 1.153 116 S CA -1.246 56.640 58.200 -0.523 0.000 0.835 116 S CB 1.521 63.930 63.200 -1.319 0.000 1.122 116 S HN 0.934 nan 8.310 nan 0.000 0.462 117 R N -0.141 120.139 120.500 -0.366 0.000 2.795 117 R HA 0.778 5.118 4.340 -0.000 0.000 0.275 117 R C -2.097 173.915 176.300 -0.480 0.000 0.981 117 R CA -0.921 55.086 56.100 -0.157 0.000 0.917 117 R CB 0.990 31.262 30.300 -0.048 0.000 1.202 117 R HN 0.669 nan 8.270 nan 0.000 0.469 118 Y N -0.273 120.012 120.300 -0.024 0.000 2.457 118 Y HA 0.453 5.003 4.550 -0.000 0.000 0.343 118 Y C -0.614 175.279 175.900 -0.010 0.000 0.994 118 Y CA -0.849 57.231 58.100 -0.034 0.000 1.031 118 Y CB 2.841 41.259 38.460 -0.071 0.000 1.246 118 Y HN 0.758 nan 8.280 nan 0.000 0.449 119 E N 1.327 121.576 120.200 0.081 0.000 2.304 119 E HA 0.682 5.032 4.350 -0.000 0.000 0.277 119 E C -1.240 175.378 176.600 0.029 0.000 0.898 119 E CA -0.644 55.800 56.400 0.074 0.000 0.764 119 E CB 1.813 31.561 29.700 0.080 0.000 1.216 119 E HN 0.892 nan 8.360 nan 0.000 0.419 120 G N 2.685 111.520 108.800 0.057 0.000 2.524 120 G HA2 0.433 4.393 3.960 -0.000 0.000 0.310 120 G HA3 0.433 4.393 3.960 -0.000 0.000 0.310 120 G C -1.209 173.883 174.900 0.320 0.000 1.279 120 G CA -0.589 44.555 45.100 0.073 0.000 0.974 120 G HN 0.451 nan 8.290 nan 0.000 0.484 121 D N 0.542 121.122 120.400 0.300 0.000 2.193 121 D HA 0.494 5.134 4.640 -0.000 0.000 0.244 121 D C -0.498 175.913 176.300 0.185 0.000 1.064 121 D CA 0.079 54.200 54.000 0.201 0.000 0.845 121 D CB 2.566 43.438 40.800 0.121 0.000 1.148 121 D HN 0.333 nan 8.370 nan 0.000 0.464 122 I N 1.037 121.638 120.570 0.053 0.000 2.619 122 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 122 I C -1.530 174.574 176.117 -0.022 0.000 1.100 122 I CA -0.705 60.566 61.300 -0.047 0.000 1.043 122 I CB 2.222 40.077 38.000 -0.242 0.000 1.239 122 I HN 0.063 nan 8.210 nan 0.000 0.420 123 D N 7.435 127.830 120.400 -0.009 0.000 2.392 123 D HA 0.273 4.913 4.640 -0.000 0.000 0.228 123 D C 0.903 177.212 176.300 0.015 0.000 1.074 123 D CA -0.311 53.693 54.000 0.007 0.000 0.838 123 D CB 1.492 42.303 40.800 0.017 0.000 1.067 123 D HN 0.581 nan 8.370 nan 0.000 0.511 124 L N 3.431 124.665 121.223 0.018 0.000 2.450 124 L HA -0.057 4.282 4.340 -0.000 0.000 0.224 124 L C 2.265 179.197 176.870 0.103 0.000 1.149 124 L CA 0.458 55.333 54.840 0.059 0.000 0.816 124 L CB -0.204 41.881 42.059 0.044 0.000 0.932 124 L HN 0.253 nan 8.230 nan 0.000 0.449 125 R N 0.351 120.887 120.500 0.061 0.000 2.193 125 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 125 R C 2.387 178.714 176.300 0.046 0.000 1.110 125 R CA 0.998 57.128 56.100 0.050 0.000 0.988 125 R CB -0.494 29.823 30.300 0.029 0.000 0.871 125 R HN 0.472 nan 8.270 nan 0.000 0.458 126 G N 0.956 109.790 108.800 0.056 0.000 2.484 126 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.215 126 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.215 126 G C 1.176 176.112 174.900 0.060 0.000 1.219 126 G CA 0.512 45.641 45.100 0.047 0.000 0.791 126 G HN 0.299 nan 8.290 nan 0.000 0.550 127 F N 1.243 121.172 119.950 -0.035 0.000 2.120 127 F HA -0.057 4.470 4.527 -0.000 0.000 0.300 127 F C 2.191 177.975 175.800 -0.027 0.000 1.095 127 F CA 1.402 59.381 58.000 -0.035 0.000 1.249 127 F CB -0.075 38.901 39.000 -0.041 0.000 0.995 127 F HN 0.036 nan 8.300 nan 0.000 0.480 128 L N -0.048 121.191 121.223 0.027 0.000 2.591 128 L HA 0.215 4.555 4.340 -0.000 0.000 0.228 128 L C 1.576 178.388 176.870 -0.096 0.000 1.133 128 L CA 0.492 55.295 54.840 -0.062 0.000 0.880 128 L CB -1.019 41.087 42.059 0.078 0.000 1.033 128 L HN 0.388 nan 8.230 nan 0.000 0.450 129 G N 0.690 109.438 108.800 -0.087 0.000 2.273 129 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.280 129 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.280 129 G C 0.604 175.482 174.900 -0.036 0.000 1.047 129 G CA 0.350 45.409 45.100 -0.069 0.000 0.869 129 G HN 0.390 nan 8.290 nan 0.000 0.502 130 L N -0.618 120.596 121.223 -0.015 0.000 2.590 130 L HA 0.412 4.752 4.340 -0.000 0.000 0.227 130 L C 1.240 178.109 176.870 -0.002 0.000 1.099 130 L CA 0.886 55.723 54.840 -0.005 0.000 0.872 130 L CB 0.638 42.701 42.059 0.007 0.000 1.088 130 L HN 0.358 nan 8.230 nan 0.000 0.479 131 S N -0.806 114.893 115.700 -0.001 0.000 2.572 131 S HA 0.468 4.938 4.470 -0.000 0.000 0.274 131 S C 0.334 174.932 174.600 -0.002 0.000 1.150 131 S CA 0.170 58.370 58.200 0.000 0.000 0.944 131 S CB 1.848 65.052 63.200 0.006 0.000 1.071 131 S HN 0.150 nan 8.310 nan 0.000 0.479 132 E N 2.422 122.619 120.200 -0.004 0.000 2.478 132 E HA 0.181 4.531 4.350 -0.000 0.000 0.194 132 E C 1.457 178.056 176.600 -0.001 0.000 1.045 132 E CA 1.179 57.575 56.400 -0.005 0.000 0.868 132 E CB -0.916 28.779 29.700 -0.007 0.000 0.885 132 E HN 0.925 nan 8.360 nan 0.000 0.505 133 E N 0.007 120.208 120.200 0.002 0.000 2.022 133 E HA 0.199 4.549 4.350 -0.000 0.000 0.190 133 E C 1.509 178.113 176.600 0.008 0.000 0.973 133 E CA 0.682 57.085 56.400 0.005 0.000 0.816 133 E CB -0.959 28.744 29.700 0.006 0.000 0.781 133 E HN 0.422 nan 8.360 nan 0.000 0.456 134 V N 3.660 123.580 119.914 0.010 0.000 2.726 134 V HA 0.068 4.187 4.120 -0.000 0.000 0.304 134 V C -1.904 174.199 176.094 0.014 0.000 1.115 134 V CA -0.452 61.856 62.300 0.014 0.000 1.264 134 V CB 0.379 32.212 31.823 0.016 0.000 0.867 134 V HN 0.476 nan 8.190 nan 0.000 0.498 135 P HA 0.126 nan 4.420 nan 0.000 0.269 135 P C 0.819 178.130 177.300 0.018 0.000 1.215 135 P CA -0.141 62.970 63.100 0.019 0.000 0.780 135 P CB 0.858 32.574 31.700 0.027 0.000 0.898 136 V N 1.276 121.200 119.914 0.018 0.000 2.446 136 V HA 0.009 4.129 4.120 -0.000 0.000 0.244 136 V C 1.705 177.803 176.094 0.007 0.000 1.039 136 V CA 2.077 64.392 62.300 0.025 0.000 1.045 136 V CB -1.109 30.730 31.823 0.026 0.000 0.681 136 V HN 0.763 nan 8.190 nan 0.000 0.459 137 G N -2.358 106.446 108.800 0.005 0.000 2.535 137 G HA2 0.283 4.242 3.960 -0.000 0.000 0.282 137 G HA3 0.283 4.242 3.960 -0.000 0.000 0.282 137 G C -0.868 174.023 174.900 -0.016 0.000 1.350 137 G CA -0.470 44.622 45.100 -0.014 0.000 1.039 137 G HN 0.194 nan 8.290 nan 0.000 0.509 138 Y N -0.327 119.980 120.300 0.012 0.000 2.811 138 Y HA 0.036 4.586 4.550 -0.000 0.000 0.334 138 Y C 2.071 177.974 175.900 0.006 0.000 1.247 138 Y CA 0.659 58.764 58.100 0.009 0.000 1.526 138 Y CB 0.695 39.158 38.460 0.006 0.000 1.284 138 Y HN 0.546 nan 8.280 nan 0.000 0.586 139 R N 1.483 122.095 120.500 0.187 0.000 2.093 139 R HA -0.029 4.311 4.340 -0.000 0.000 0.224 139 R C -0.376 175.977 176.300 0.088 0.000 1.101 139 R CA 1.533 57.696 56.100 0.105 0.000 0.979 139 R CB 0.327 30.675 30.300 0.081 0.000 0.877 139 R HN 0.922 nan 8.270 nan 0.000 0.441 140 E N -1.168 119.094 120.200 0.103 0.000 2.409 140 E HA 0.286 4.636 4.350 -0.000 0.000 0.280 140 E C -1.352 175.241 176.600 -0.012 0.000 1.079 140 E CA -0.809 55.611 56.400 0.033 0.000 0.840 140 E CB 0.993 30.704 29.700 0.020 0.000 1.309 140 E HN 0.000 nan 8.360 nan 0.000 0.447 141 I N 0.636 121.158 120.570 -0.080 0.000 2.582 141 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 141 I C -0.649 175.415 176.117 -0.088 0.000 1.066 141 I CA -0.902 60.318 61.300 -0.133 0.000 1.053 141 I CB 2.145 40.005 38.000 -0.233 0.000 1.241 141 I HN 0.359 nan 8.210 nan 0.000 0.421 142 R N 4.818 125.266 120.500 -0.086 0.000 2.387 142 R HA 0.760 5.100 4.340 -0.000 0.000 0.314 142 R C -1.321 174.832 176.300 -0.245 0.000 0.958 142 R CA -0.749 55.260 56.100 -0.152 0.000 0.846 142 R CB 2.402 32.668 30.300 -0.057 0.000 1.147 142 R HN 0.302 nan 8.270 nan 0.000 0.447 143 V N 4.052 123.703 119.914 -0.438 0.000 2.656 143 V HA 0.540 4.659 4.120 -0.000 0.000 0.307 143 V C -0.939 174.728 176.094 -0.711 0.000 1.051 143 V CA -0.798 61.167 62.300 -0.557 0.000 0.893 143 V CB 1.719 33.299 31.823 -0.404 0.000 0.999 143 V HN 0.546 nan 8.190 nan 0.000 0.426 144 F N 3.291 123.041 119.950 -0.335 0.000 2.520 144 F HA 0.693 5.220 4.527 -0.000 0.000 0.322 144 F C -0.468 175.175 175.800 -0.262 0.000 1.103 144 F CA -0.524 57.368 58.000 -0.179 0.000 0.926 144 F CB 1.834 40.748 39.000 -0.144 0.000 1.154 144 F HN 0.277 nan 8.300 nan 0.000 0.453 145 F N 0.954 120.920 119.950 0.028 0.000 2.480 145 F HA 0.596 5.123 4.527 -0.000 0.000 0.329 145 F C 0.043 175.866 175.800 0.039 0.000 1.091 145 F CA -0.499 57.508 58.000 0.013 0.000 0.972 145 F CB 2.088 41.079 39.000 -0.015 0.000 1.150 145 F HN 0.243 nan 8.300 nan 0.000 0.467 146 S N 4.083 119.887 115.700 0.172 0.000 2.478 146 S HA 0.686 5.155 4.470 -0.000 0.000 0.312 146 S C -0.736 173.951 174.600 0.146 0.000 1.094 146 S CA -0.550 57.725 58.200 0.125 0.000 1.081 146 S CB 1.006 64.238 63.200 0.053 0.000 1.007 146 S HN 0.367 nan 8.310 nan 0.000 0.475 147 I N 2.424 123.062 120.570 0.115 0.000 2.439 147 I HA 0.291 4.461 4.170 -0.000 0.000 0.285 147 I C -0.930 175.221 176.117 0.056 0.000 1.021 147 I CA -0.619 60.737 61.300 0.093 0.000 1.091 147 I CB 1.815 39.860 38.000 0.075 0.000 1.242 147 I HN 0.454 nan 8.210 nan 0.000 0.439 148 D N 6.229 126.657 120.400 0.048 0.000 2.359 148 D HA 0.717 5.357 4.640 -0.000 0.000 0.230 148 D C -0.685 175.631 176.300 0.027 0.000 1.118 148 D CA 0.099 54.118 54.000 0.032 0.000 0.844 148 D CB 0.990 41.806 40.800 0.028 0.000 1.059 148 D HN 0.715 nan 8.370 nan 0.000 0.493 149 A N 3.323 126.155 122.820 0.021 0.000 2.586 149 A HA 0.350 4.670 4.320 -0.000 0.000 0.291 149 A C -1.258 176.333 177.584 0.011 0.000 1.062 149 A CA -0.860 51.186 52.037 0.015 0.000 0.666 149 A CB 1.075 20.084 19.000 0.015 0.000 1.281 149 A HN 0.392 nan 8.150 nan 0.000 0.421 150 D N 1.697 122.102 120.400 0.008 0.000 2.619 150 D HA 0.440 5.079 4.640 -0.000 0.000 0.224 150 D C -0.568 175.734 176.300 0.005 0.000 1.133 150 D CA 0.798 54.801 54.000 0.006 0.000 1.017 150 D CB -0.175 40.628 40.800 0.005 0.000 1.077 150 D HN 0.381 nan 8.370 nan 0.000 0.503 151 L N 0.060 121.286 121.223 0.005 0.000 2.376 151 L HA 0.345 4.685 4.340 -0.000 0.000 0.258 151 L C 0.866 177.738 176.870 0.003 0.000 1.013 151 L CA -1.011 53.831 54.840 0.003 0.000 0.822 151 L CB 2.197 44.258 42.059 0.002 0.000 1.388 151 L HN 0.006 nan 8.230 nan 0.000 0.413 152 T N -4.072 110.483 114.554 0.001 0.000 2.828 152 T HA 0.112 4.462 4.350 -0.000 0.000 0.290 152 T C 0.538 175.239 174.700 0.002 0.000 1.019 152 T CA -0.541 61.560 62.100 0.001 0.000 1.031 152 T CB 0.993 69.861 68.868 -0.001 0.000 1.001 152 T HN 0.517 nan 8.240 nan 0.000 0.531 153 D N 1.538 121.940 120.400 0.003 0.000 2.123 153 D HA -0.014 4.626 4.640 -0.000 0.000 0.196 153 D C 2.334 178.634 176.300 -0.001 0.000 0.992 153 D CA 1.754 55.757 54.000 0.005 0.000 0.833 153 D CB -0.971 39.834 40.800 0.008 0.000 0.954 153 D HN 0.817 nan 8.370 nan 0.000 0.455 154 G N 0.506 109.304 108.800 -0.004 0.000 2.440 154 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 154 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 154 G C 1.553 176.444 174.900 -0.016 0.000 1.154 154 G CA 0.606 45.699 45.100 -0.010 0.000 0.767 154 G HN 0.299 nan 8.290 nan 0.000 0.552 155 Q N -0.004 119.789 119.800 -0.012 0.000 2.084 155 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 155 Q C 2.640 178.627 176.000 -0.021 0.000 0.978 155 Q CA 1.283 57.077 55.803 -0.015 0.000 0.844 155 Q CB -0.113 28.619 28.738 -0.008 0.000 0.898 155 Q HN 0.444 nan 8.270 nan 0.000 0.426 156 K N 0.698 121.089 120.400 -0.016 0.000 2.057 156 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 156 K C 1.923 178.499 176.600 -0.041 0.000 1.049 156 K CA 1.310 57.585 56.287 -0.020 0.000 0.931 156 K CB -0.015 32.486 32.500 0.001 0.000 0.714 156 K HN 0.228 nan 8.250 nan 0.000 0.440 157 E N 0.417 120.596 120.200 -0.034 0.000 2.110 157 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 157 E C 2.143 178.698 176.600 -0.075 0.000 0.988 157 E CA 1.184 57.554 56.400 -0.050 0.000 0.804 157 E CB 0.071 29.751 29.700 -0.034 0.000 0.745 157 E HN 0.207 nan 8.360 nan 0.000 0.458 158 E N 0.848 121.011 120.200 -0.061 0.000 2.077 158 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 158 E C 2.054 178.602 176.600 -0.086 0.000 0.989 158 E CA 0.780 57.140 56.400 -0.067 0.000 0.800 158 E CB -0.426 29.249 29.700 -0.042 0.000 0.746 158 E HN 0.336 nan 8.360 nan 0.000 0.452 159 L N -0.259 120.916 121.223 -0.081 0.000 2.042 159 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 159 L C 2.782 179.547 176.870 -0.175 0.000 1.076 159 L CA 1.686 56.468 54.840 -0.097 0.000 0.749 159 L CB -0.478 41.531 42.059 -0.084 0.000 0.893 159 L HN 0.315 nan 8.230 nan 0.000 0.432 160 I N -1.116 119.330 120.570 -0.208 0.000 2.252 160 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 160 I C 1.804 177.751 176.117 -0.284 0.000 1.102 160 I CA 0.596 61.714 61.300 -0.303 0.000 1.385 160 I CB -0.172 37.679 38.000 -0.249 0.000 1.064 160 I HN 0.188 nan 8.210 nan 0.000 0.414 164 Q N 0.509 120.041 119.800 -0.447 0.000 2.050 164 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 164 Q C 2.028 177.718 176.000 -0.517 0.000 0.980 164 Q CA 1.884 57.251 55.803 -0.726 0.000 0.840 164 Q CB -0.178 28.002 28.738 -0.930 0.000 0.898 164 Q HN 0.670 nan 8.270 nan 0.000 0.424 165 K N 0.035 120.136 120.400 -0.498 0.000 2.063 165 K HA -0.194 4.125 4.320 -0.000 0.000 0.208 165 K C 0.967 177.255 176.600 -0.519 0.000 1.048 165 K CA 1.442 57.389 56.287 -0.565 0.000 0.928 165 K CB 0.015 31.993 32.500 -0.870 0.000 0.713 165 K HN 0.208 nan 8.250 nan 0.000 0.442 166 Y N 0.148 120.325 120.300 -0.205 0.000 2.458 166 Y HA 0.216 4.766 4.550 -0.000 0.000 0.256 166 Y C 0.527 176.408 175.900 -0.032 0.000 1.159 166 Y CA -0.291 57.724 58.100 -0.141 0.000 1.261 166 Y CB 0.549 38.803 38.460 -0.343 0.000 1.119 166 Y HN -0.079 nan 8.280 nan 0.000 0.524 167 S N 1.967 117.711 115.700 0.073 0.000 2.448 167 S HA 0.164 4.634 4.470 -0.000 0.000 0.279 167 S C -1.714 172.960 174.600 0.124 0.000 1.195 167 S CA -1.447 56.816 58.200 0.105 0.000 1.051 167 S CB 0.917 64.179 63.200 0.104 0.000 0.948 167 S HN -0.002 nan 8.310 nan 0.000 0.493 168 P HA -0.118 nan 4.420 nan 0.000 0.215 168 P C 1.454 178.786 177.300 0.052 0.000 1.153 168 P CA 0.803 63.941 63.100 0.063 0.000 0.853 168 P CB 0.056 31.771 31.700 0.025 0.000 0.788 169 V N -1.567 118.373 119.914 0.043 0.000 2.358 169 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 169 V C 2.313 178.432 176.094 0.041 0.000 1.047 169 V CA 1.551 63.867 62.300 0.026 0.000 1.035 169 V CB -1.421 30.405 31.823 0.006 0.000 0.658 169 V HN 0.040 nan 8.190 nan 0.000 0.452 170 Y N 1.821 122.120 120.300 -0.002 0.000 2.114 170 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 170 Y C 2.545 178.437 175.900 -0.012 0.000 1.165 170 Y CA 2.216 60.313 58.100 -0.004 0.000 1.148 170 Y CB -0.304 38.150 38.460 -0.010 0.000 0.972 170 Y HN 0.268 nan 8.280 nan 0.000 0.504 171 N N -0.942 117.802 118.700 0.073 0.000 2.331 171 N HA -0.123 4.617 4.740 -0.000 0.000 0.180 171 N C 1.595 177.070 175.510 -0.059 0.000 1.019 171 N CA 1.662 54.716 53.050 0.007 0.000 0.881 171 N CB -0.221 38.322 38.487 0.093 0.000 0.972 171 N HN 0.402 nan 8.380 nan 0.000 0.435 172 T N 0.736 115.267 114.554 -0.039 0.000 2.904 172 T HA -0.009 4.341 4.350 -0.000 0.000 0.267 172 T C 2.208 176.868 174.700 -0.067 0.000 1.059 172 T CA 0.495 62.576 62.100 -0.032 0.000 1.137 172 T CB 0.039 68.903 68.868 -0.006 0.000 0.879 172 T HN -0.031 nan 8.240 nan 0.000 0.467 173 V N 1.557 121.395 119.914 -0.126 0.000 2.283 173 V HA -0.033 4.087 4.120 -0.000 0.000 0.243 173 V C 2.837 178.817 176.094 -0.190 0.000 1.039 173 V CA 1.659 63.871 62.300 -0.148 0.000 1.016 173 V CB -1.013 30.701 31.823 -0.183 0.000 0.650 173 V HN 0.487 nan 8.190 nan 0.000 0.449 174 A N -0.761 121.859 122.820 -0.332 0.000 2.119 174 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 174 A C 1.202 178.699 177.584 -0.146 0.000 1.153 174 A CA 0.876 52.731 52.037 -0.304 0.000 0.692 174 A CB -0.117 18.569 19.000 -0.524 0.000 0.799 174 A HN 0.542 nan 8.150 nan 0.000 0.458 175 K N -0.175 120.161 120.400 -0.107 0.000 2.295 175 K HA 0.468 4.787 4.320 -0.000 0.000 0.239 175 K C -2.978 173.602 176.600 -0.034 0.000 0.991 175 K CA -2.348 53.908 56.287 -0.051 0.000 0.845 175 K CB 1.351 33.833 32.500 -0.029 0.000 1.197 175 K HN -0.073 nan 8.250 nan 0.000 0.441 176 P HA 0.122 nan 4.420 nan 0.000 0.282 176 P C -0.956 176.344 177.300 -0.000 0.000 1.274 176 P CA -0.291 62.804 63.100 -0.007 0.000 0.770 176 P CB 0.766 32.464 31.700 -0.003 0.000 0.867 177 V N 6.368 126.284 119.914 0.003 0.000 2.448 177 V HA 0.329 4.449 4.120 -0.000 0.000 0.295 177 V C -1.750 174.352 176.094 0.014 0.000 1.025 177 V CA -1.633 60.674 62.300 0.012 0.000 0.859 177 V CB 1.508 33.341 31.823 0.016 0.000 0.988 177 V HN 0.588 nan 8.190 nan 0.000 0.431 178 P HA 0.321 nan 4.420 nan 0.000 0.271 178 P C -1.072 176.239 177.300 0.018 0.000 1.216 178 P CA -0.077 63.032 63.100 0.015 0.000 0.771 178 P CB 1.316 33.025 31.700 0.014 0.000 0.864 179 V N 2.230 122.153 119.914 0.015 0.000 2.409 179 V HA 0.499 4.619 4.120 -0.000 0.000 0.290 179 V C 0.257 176.357 176.094 0.010 0.000 1.017 179 V CA -0.897 61.413 62.300 0.016 0.000 0.841 179 V CB 1.355 33.188 31.823 0.016 0.000 1.003 179 V HN 0.810 nan 8.190 nan 0.000 0.426 180 A N 5.027 127.853 122.820 0.011 0.000 2.289 180 A HA 0.792 5.112 4.320 -0.000 0.000 0.298 180 A C -0.463 177.124 177.584 0.005 0.000 1.208 180 A CA -0.362 51.678 52.037 0.006 0.000 0.845 180 A CB 0.831 19.835 19.000 0.006 0.000 1.125 180 A HN 0.745 nan 8.150 nan 0.000 0.517 181 V N 4.493 124.407 119.914 -0.000 0.000 2.407 181 V HA 0.550 4.669 4.120 -0.000 0.000 0.291 181 V C -0.294 175.796 176.094 -0.007 0.000 1.018 181 V CA -0.168 62.130 62.300 -0.003 0.000 0.842 181 V CB 0.781 32.600 31.823 -0.006 0.000 0.996 181 V HN 0.812 nan 8.190 nan 0.000 0.426 182 L N 4.065 125.285 121.223 -0.006 0.000 2.359 182 L HA 0.644 4.984 4.340 -0.000 0.000 0.256 182 L C -0.878 175.987 176.870 -0.009 0.000 1.026 182 L CA -1.043 53.793 54.840 -0.008 0.000 0.828 182 L CB 2.143 44.199 42.059 -0.006 0.000 1.406 182 L HN 0.431 nan 8.230 nan 0.000 0.413 183 L N 1.247 122.464 121.223 -0.010 0.000 2.331 183 L HA 0.304 4.644 4.340 -0.000 0.000 0.278 183 L C -0.260 176.607 176.870 -0.006 0.000 1.106 183 L CA 0.304 55.138 54.840 -0.010 0.000 0.824 183 L CB 0.636 42.688 42.059 -0.011 0.000 1.142 183 L HN 0.472 nan 8.230 nan 0.000 0.443 184 D N 5.346 125.745 120.400 -0.003 0.000 2.365 184 D HA 0.623 5.263 4.640 -0.000 0.000 0.237 184 D C -0.174 176.126 176.300 -0.000 0.000 1.190 184 D CA 0.499 54.499 54.000 -0.001 0.000 0.867 184 D CB 0.289 41.091 40.800 0.003 0.000 1.050 184 D HN 0.836 nan 8.370 nan 0.000 0.491 185 R N 0.000 120.499 120.500 -0.001 0.000 2.786 185 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 185 R CA 0.000 nan 56.100 nan 0.000 0.921 185 R CB 0.000 nan 30.300 nan 0.000 0.687 185 R HN 0.000 nan 8.270 nan 0.000 0.535