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 2rhm_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXQTPALIIV TGHPATGKTT LSQALATGLR LPLLSKDAFK EVXFDGLGWS DATA SEQUENCE DREWSRRVGA TAIXXLYHTA ATILQSGQSL IXESNFRVDL DTERXQNLHT DATA SEQUENCE IAPFTPIQIR CVASGDVLVE RILSRIAQGA RHPGHCDDRS PADLELVRSR DATA SEQUENCE GDIPPLPLGG PLLTVDTTFP EQIDXNAIVQ WVRQHLQSGT 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.898 174.900 -0.004 0.000 0.946 0 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 T N 3.985 118.539 114.554 -0.000 0.000 2.888 3 T HA 0.441 4.791 4.350 -0.000 0.000 0.301 3 T C -1.820 172.893 174.700 0.023 0.000 1.001 3 T CA -0.125 61.976 62.100 0.002 0.000 1.147 3 T CB 0.284 69.150 68.868 -0.004 0.000 0.931 3 T HN 0.680 nan 8.240 nan 0.000 0.541 4 P HA 0.402 nan 4.420 nan 0.000 0.274 4 P C -1.126 176.222 177.300 0.081 0.000 1.246 4 P CA -0.682 62.445 63.100 0.044 0.000 0.795 4 P CB 0.588 32.310 31.700 0.038 0.000 1.006 5 A N 1.589 124.445 122.820 0.060 0.000 2.301 5 A HA 0.510 4.830 4.320 -0.000 0.000 0.312 5 A C -0.721 176.886 177.584 0.038 0.000 1.182 5 A CA -0.530 51.549 52.037 0.071 0.000 0.826 5 A CB 0.054 19.078 19.000 0.040 0.000 1.134 5 A HN 0.530 nan 8.150 nan 0.000 0.501 6 L N 3.714 124.954 121.223 0.028 0.000 2.294 6 L HA 0.582 4.922 4.340 -0.000 0.000 0.283 6 L C -0.907 175.894 176.870 -0.114 0.000 1.015 6 L CA -0.151 54.596 54.840 -0.154 0.000 0.831 6 L CB 0.635 42.359 42.059 -0.558 0.000 1.217 6 L HN 0.568 nan 8.230 nan 0.000 0.420 7 I N 6.674 127.190 120.570 -0.090 0.000 2.297 7 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 7 I C -0.338 175.730 176.117 -0.081 0.000 1.033 7 I CA -0.149 61.124 61.300 -0.045 0.000 1.253 7 I CB 0.857 38.859 38.000 0.003 0.000 1.396 7 I HN 0.502 nan 8.210 nan 0.000 0.476 8 I N 7.199 127.710 120.570 -0.099 0.000 2.321 8 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 8 I C -0.401 175.695 176.117 -0.035 0.000 0.998 8 I CA -0.644 60.570 61.300 -0.144 0.000 1.227 8 I CB 1.475 39.290 38.000 -0.308 0.000 1.368 8 I HN 0.199 nan 8.210 nan 0.000 0.466 9 V N 5.565 125.507 119.914 0.048 0.000 2.357 9 V HA 0.416 4.536 4.120 -0.000 0.000 0.284 9 V C 0.133 176.312 176.094 0.141 0.000 1.018 9 V CA -0.274 62.063 62.300 0.062 0.000 0.841 9 V CB 1.396 33.240 31.823 0.035 0.000 0.991 9 V HN 0.780 nan 8.190 nan 0.000 0.437 10 T N 2.963 117.576 114.554 0.098 0.000 2.910 10 T HA 0.939 5.289 4.350 -0.000 0.000 0.287 10 T C -0.244 174.453 174.700 -0.004 0.000 1.050 10 T CA 0.196 62.369 62.100 0.122 0.000 1.011 10 T CB 1.912 70.896 68.868 0.194 0.000 1.195 10 T HN 1.325 nan 8.240 nan 0.000 0.540 11 G N 1.218 109.982 108.800 -0.060 0.000 2.352 11 G HA2 0.299 4.259 3.960 -0.000 0.000 0.305 11 G HA3 0.299 4.259 3.960 -0.000 0.000 0.305 11 G C -1.520 173.298 174.900 -0.137 0.000 1.537 11 G CA -0.899 44.131 45.100 -0.117 0.000 0.959 11 G HN 0.843 nan 8.290 nan 0.000 0.668 12 H N 0.226 119.277 119.070 -0.032 0.000 2.745 12 H HA 0.293 4.849 4.556 0.000 0.000 0.373 12 H C -1.868 173.427 175.328 -0.056 0.000 1.226 12 H CA -0.636 55.388 56.048 -0.041 0.000 1.435 12 H CB 0.631 30.371 29.762 -0.036 0.000 1.461 12 H HN 0.191 nan 8.280 nan 0.000 0.616 13 P HA 0.037 nan 4.420 nan 0.000 0.265 13 P C 0.187 177.482 177.300 -0.008 0.000 1.193 13 P CA 1.218 64.318 63.100 0.000 0.000 0.765 13 P CB 0.474 32.160 31.700 -0.023 0.000 0.823 14 A N 2.031 124.831 122.820 -0.033 0.000 3.201 14 A HA -0.211 4.109 4.320 -0.000 0.000 0.260 14 A C 1.463 179.027 177.584 -0.033 0.000 1.222 14 A CA 1.724 53.739 52.037 -0.037 0.000 1.124 14 A CB -2.975 16.001 19.000 -0.040 0.000 1.155 14 A HN 0.587 nan 8.150 nan 0.000 0.924 15 T N -2.980 111.561 114.554 -0.022 0.000 3.160 15 T HA 0.418 4.768 4.350 -0.000 0.000 0.257 15 T C 2.379 177.055 174.700 -0.041 0.000 1.147 15 T CA 1.618 63.700 62.100 -0.029 0.000 1.064 15 T CB 0.073 68.931 68.868 -0.017 0.000 0.949 15 T HN 2.475 nan 8.240 nan 0.000 0.526 16 G N 2.425 111.201 108.800 -0.039 0.000 2.175 16 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.244 16 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.244 16 G C 0.798 175.678 174.900 -0.034 0.000 0.982 16 G CA 0.376 45.454 45.100 -0.037 0.000 0.641 16 G HN 0.719 nan 8.290 nan 0.000 0.527 17 K N -0.295 120.083 120.400 -0.037 0.000 2.152 17 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 17 K C 2.109 178.690 176.600 -0.032 0.000 1.048 17 K CA 1.956 58.223 56.287 -0.033 0.000 0.933 17 K CB -0.650 31.827 32.500 -0.037 0.000 0.721 17 K HN 0.296 nan 8.250 nan 0.000 0.447 18 T N 1.357 115.888 114.554 -0.038 0.000 2.643 18 T HA -0.127 4.223 4.350 -0.000 0.000 0.264 18 T C 1.982 176.670 174.700 -0.020 0.000 1.045 18 T CA 2.083 64.163 62.100 -0.034 0.000 1.155 18 T CB -0.611 68.234 68.868 -0.038 0.000 0.863 18 T HN 0.383 nan 8.240 nan 0.000 0.420 19 T N 2.385 116.928 114.554 -0.018 0.000 2.746 19 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 19 T C 1.975 176.672 174.700 -0.006 0.000 1.039 19 T CA 0.870 62.964 62.100 -0.010 0.000 1.142 19 T CB -0.521 68.341 68.868 -0.010 0.000 0.866 19 T HN 0.164 nan 8.240 nan 0.000 0.444 20 L N 1.379 122.596 121.223 -0.010 0.000 2.017 20 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 20 L C 2.748 179.620 176.870 0.003 0.000 1.073 20 L CA 1.740 56.577 54.840 -0.005 0.000 0.745 20 L CB -0.453 41.599 42.059 -0.013 0.000 0.894 20 L HN 0.380 nan 8.230 nan 0.000 0.432 21 S N -1.264 114.434 115.700 -0.002 0.000 2.382 21 S HA -0.261 4.209 4.470 -0.000 0.000 0.228 21 S C 1.823 176.426 174.600 0.005 0.000 1.027 21 S CA 1.235 59.436 58.200 0.002 0.000 0.991 21 S CB -0.514 62.681 63.200 -0.009 0.000 0.823 21 S HN 0.575 nan 8.310 nan 0.000 0.469 22 Q N 1.210 121.012 119.800 0.003 0.000 2.079 22 Q HA 0.083 4.423 4.340 -0.000 0.000 0.200 22 Q C 2.636 178.643 176.000 0.012 0.000 0.974 22 Q CA 1.353 57.160 55.803 0.008 0.000 0.840 22 Q CB -0.557 28.185 28.738 0.006 0.000 0.898 22 Q HN 0.766 nan 8.270 nan 0.000 0.430 23 A N 0.843 123.670 122.820 0.012 0.000 1.902 23 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 23 A C 2.052 179.650 177.584 0.023 0.000 1.181 23 A CA 1.140 53.187 52.037 0.017 0.000 0.623 23 A CB -0.679 18.331 19.000 0.016 0.000 0.818 23 A HN 0.292 nan 8.150 nan 0.000 0.443 24 L N -0.901 120.338 121.223 0.026 0.000 2.046 24 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 24 L C 3.114 180.000 176.870 0.028 0.000 1.077 24 L CA 1.046 55.907 54.840 0.035 0.000 0.747 24 L CB -0.533 41.550 42.059 0.041 0.000 0.896 24 L HN 0.446 nan 8.230 nan 0.000 0.432 25 A N -0.522 122.310 122.820 0.020 0.000 1.902 25 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 25 A C 2.359 179.954 177.584 0.018 0.000 1.181 25 A CA 2.350 54.397 52.037 0.017 0.000 0.623 25 A CB -0.868 18.141 19.000 0.014 0.000 0.818 25 A HN 0.381 nan 8.150 nan 0.000 0.443 26 T N -0.482 114.083 114.554 0.018 0.000 2.777 26 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 26 T C 1.946 176.657 174.700 0.018 0.000 1.040 26 T CA 1.349 63.459 62.100 0.017 0.000 1.141 26 T CB -0.515 68.363 68.868 0.016 0.000 0.868 26 T HN 0.561 nan 8.240 nan 0.000 0.444 27 G N 0.850 109.663 108.800 0.022 0.000 2.421 27 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.217 27 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.217 27 G C 1.314 176.228 174.900 0.023 0.000 1.143 27 G CA 0.291 45.405 45.100 0.024 0.000 0.784 27 G HN 0.452 nan 8.290 nan 0.000 0.541 28 L N -1.379 119.858 121.223 0.024 0.000 2.554 28 L HA 0.356 4.696 4.340 -0.000 0.000 0.225 28 L C 1.316 178.195 176.870 0.016 0.000 1.104 28 L CA -0.278 54.575 54.840 0.022 0.000 0.866 28 L CB 0.270 42.345 42.059 0.026 0.000 1.047 28 L HN 0.115 nan 8.230 nan 0.000 0.468 29 R N 1.459 121.969 120.500 0.016 0.000 3.209 29 R HA -0.157 4.183 4.340 -0.000 0.000 0.252 29 R C -1.195 175.112 176.300 0.012 0.000 0.958 29 R CA 0.212 56.320 56.100 0.013 0.000 0.651 29 R CB -1.347 28.960 30.300 0.011 0.000 1.142 29 R HN 0.289 nan 8.270 nan 0.000 0.441 30 L N 0.967 122.198 121.223 0.013 0.000 2.354 30 L HA 0.655 4.995 4.340 -0.000 0.000 0.264 30 L C -2.005 174.872 176.870 0.011 0.000 1.008 30 L CA -2.458 52.389 54.840 0.010 0.000 0.819 30 L CB 2.013 44.077 42.059 0.008 0.000 1.339 30 L HN 0.046 nan 8.230 nan 0.000 0.420 31 P HA 0.205 nan 4.420 nan 0.000 0.272 31 P C -1.220 176.085 177.300 0.009 0.000 1.223 31 P CA -0.341 62.768 63.100 0.015 0.000 0.784 31 P CB 0.729 32.439 31.700 0.017 0.000 0.923 32 L N 3.246 124.480 121.223 0.018 0.000 2.372 32 L HA 0.422 4.762 4.340 -0.000 0.000 0.274 32 L C -1.498 175.377 176.870 0.008 0.000 0.988 32 L CA -0.352 54.490 54.840 0.003 0.000 0.833 32 L CB 0.808 42.873 42.059 0.008 0.000 1.236 32 L HN 0.180 nan 8.230 nan 0.000 0.410 33 L N 4.301 125.487 121.223 -0.062 0.000 2.280 33 L HA 0.585 4.925 4.340 -0.000 0.000 0.287 33 L C 0.062 176.737 176.870 -0.325 0.000 1.023 33 L CA -0.391 54.332 54.840 -0.195 0.000 0.819 33 L CB 1.519 43.428 42.059 -0.251 0.000 1.212 33 L HN 0.704 nan 8.230 nan 0.000 0.420 34 S N 2.542 118.021 115.700 -0.367 0.000 2.478 34 S HA 0.246 4.716 4.470 -0.000 0.000 0.312 34 S C 0.799 175.146 174.600 -0.422 0.000 1.094 34 S CA -0.712 57.309 58.200 -0.298 0.000 1.081 34 S CB 1.821 64.953 63.200 -0.115 0.000 1.007 34 S HN 0.756 nan 8.310 nan 0.000 0.475 35 K N 3.057 123.222 120.400 -0.393 0.000 2.020 35 K HA -0.160 4.160 4.320 -0.000 0.000 0.212 35 K C 0.712 177.233 176.600 -0.131 0.000 1.050 35 K CA 2.237 58.331 56.287 -0.320 0.000 0.929 35 K CB -0.237 32.077 32.500 -0.309 0.000 0.714 35 K HN 0.662 nan 8.250 nan 0.000 0.443 36 D N 0.039 120.393 120.400 -0.078 0.000 2.178 36 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 36 D C 1.706 178.071 176.300 0.109 0.000 0.980 36 D CA 1.206 55.245 54.000 0.065 0.000 0.842 36 D CB -0.176 40.629 40.800 0.007 0.000 0.948 36 D HN 0.375 nan 8.370 nan 0.000 0.472 37 A N 0.267 123.135 122.820 0.080 0.000 1.902 37 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 37 A C 1.940 179.645 177.584 0.201 0.000 1.181 37 A CA 0.913 53.035 52.037 0.141 0.000 0.623 37 A CB -0.820 18.278 19.000 0.164 0.000 0.818 37 A HN 0.103 nan 8.150 nan 0.000 0.443 38 F N 0.448 120.339 119.950 -0.098 0.000 2.134 38 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 38 F C 2.252 177.910 175.800 -0.237 0.000 1.097 38 F CA 1.325 59.243 58.000 -0.136 0.000 1.264 38 F CB -0.655 38.271 39.000 -0.122 0.000 1.001 38 F HN 0.185 nan 8.300 nan 0.000 0.479 39 K N 0.183 120.528 120.400 -0.092 0.000 2.032 39 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 39 K C 1.937 178.100 176.600 -0.729 0.000 1.048 39 K CA 1.877 57.871 56.287 -0.489 0.000 0.927 39 K CB -0.361 31.919 32.500 -0.366 0.000 0.712 39 K HN 0.344 nan 8.250 nan 0.000 0.441 40 E N 0.644 120.632 120.200 -0.353 0.000 2.110 40 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 40 E C 0.956 177.416 176.600 -0.233 0.000 0.988 40 E CA 0.528 56.721 56.400 -0.345 0.000 0.804 40 E CB -0.005 29.620 29.700 -0.125 0.000 0.745 40 E HN -0.000 nan 8.360 nan 0.000 0.458 44 D N 0.709 121.348 120.400 0.399 0.000 2.178 44 D HA -0.005 4.635 4.640 -0.000 0.000 0.201 44 D C 2.330 178.792 176.300 0.271 0.000 0.980 44 D CA 1.762 55.997 54.000 0.392 0.000 0.842 44 D CB -0.397 40.558 40.800 0.259 0.000 0.948 44 D HN 0.442 nan 8.370 nan 0.000 0.472 45 G N -0.306 108.609 108.800 0.191 0.000 2.459 45 G HA2 0.000 3.960 3.960 -0.000 0.000 0.213 45 G HA3 0.000 3.960 3.960 -0.000 0.000 0.213 45 G C 1.545 176.532 174.900 0.145 0.000 1.155 45 G CA -0.056 45.122 45.100 0.130 0.000 0.811 45 G HN 0.233 nan 8.290 nan 0.000 0.534 46 L N -0.137 121.217 121.223 0.219 0.000 2.556 46 L HA 0.400 4.740 4.340 -0.000 0.000 0.226 46 L C 1.252 178.247 176.870 0.207 0.000 1.089 46 L CA 0.391 55.375 54.840 0.239 0.000 0.864 46 L CB 0.009 42.300 42.059 0.387 0.000 1.067 46 L HN 0.396 nan 8.230 nan 0.000 0.477 47 G N 0.131 109.104 108.800 0.290 0.000 2.612 47 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 47 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 47 G C -1.465 173.696 174.900 0.435 0.000 1.274 47 G CA -0.372 44.801 45.100 0.122 0.000 0.849 47 G HN 0.263 nan 8.290 nan 0.000 0.595 48 W N -0.871 120.500 121.300 0.118 0.000 3.032 48 W HA 0.904 5.564 4.660 0.000 0.000 0.341 48 W C 0.426 176.907 176.519 -0.064 0.000 1.202 48 W CA -0.236 57.177 57.345 0.113 0.000 1.132 48 W CB 1.079 30.453 29.460 -0.144 0.000 1.465 48 W HN 0.985 nan 8.180 nan 0.000 0.576 49 S N -0.387 115.438 115.700 0.209 0.000 5.452 49 S HA 0.159 4.628 4.470 -0.000 0.000 0.133 49 S C -0.870 173.824 174.600 0.156 0.000 1.088 49 S CA 0.423 58.652 58.200 0.050 0.000 1.304 49 S CB -0.251 62.890 63.200 -0.099 0.000 2.087 49 S HN 0.737 nan 8.310 nan 0.000 0.718 50 D N 0.229 120.746 120.400 0.195 0.000 2.687 50 D HA 0.619 5.259 4.640 -0.000 0.000 0.264 50 D C 0.971 177.390 176.300 0.198 0.000 1.091 50 D CA -0.153 53.944 54.000 0.162 0.000 1.123 50 D CB 0.171 41.041 40.800 0.116 0.000 1.407 50 D HN 0.239 nan 8.370 nan 0.000 0.591 51 R N 0.046 120.632 120.500 0.142 0.000 2.096 51 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 51 R C 1.854 178.244 176.300 0.150 0.000 1.127 51 R CA 2.209 58.388 56.100 0.131 0.000 0.968 51 R CB -1.668 28.686 30.300 0.090 0.000 0.861 51 R HN 0.743 nan 8.270 nan 0.000 0.440 52 E N -0.642 119.655 120.200 0.162 0.000 2.051 52 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 52 E C 2.004 178.743 176.600 0.231 0.000 0.991 52 E CA 1.409 57.908 56.400 0.165 0.000 0.799 52 E CB -0.301 29.495 29.700 0.161 0.000 0.748 52 E HN 0.810 nan 8.360 nan 0.000 0.449 53 W N 1.049 122.410 121.300 0.102 0.000 2.358 53 W HA -0.181 4.479 4.660 -0.000 0.000 0.303 53 W C 2.423 179.071 176.519 0.215 0.000 1.208 53 W CA 1.577 59.008 57.345 0.143 0.000 1.274 53 W CB -0.321 29.231 29.460 0.153 0.000 1.138 53 W HN 0.113 nan 8.180 nan 0.000 0.515 54 S N 0.540 116.386 115.700 0.243 0.000 2.370 54 S HA -0.250 4.220 4.470 -0.000 0.000 0.226 54 S C 2.088 176.732 174.600 0.073 0.000 1.033 54 S CA 1.620 59.965 58.200 0.241 0.000 1.011 54 S CB -0.535 62.814 63.200 0.249 0.000 0.852 54 S HN 0.356 nan 8.310 nan 0.000 0.457 55 R N 0.371 120.901 120.500 0.049 0.000 2.073 55 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 55 R C 2.551 178.808 176.300 -0.072 0.000 1.134 55 R CA 1.539 57.642 56.100 0.006 0.000 0.952 55 R CB -0.245 30.073 30.300 0.030 0.000 0.850 55 R HN 0.384 nan 8.270 nan 0.000 0.433 56 R N -0.242 120.183 120.500 -0.125 0.000 2.083 56 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 56 R C 2.338 178.439 176.300 -0.333 0.000 1.137 56 R CA 1.630 57.604 56.100 -0.209 0.000 0.951 56 R CB -0.422 29.738 30.300 -0.233 0.000 0.851 56 R HN 0.103 nan 8.270 nan 0.000 0.434 57 V N 0.358 119.963 119.914 -0.516 0.000 2.343 57 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 57 V C 2.377 178.277 176.094 -0.323 0.000 1.051 57 V CA 2.144 64.120 62.300 -0.541 0.000 1.036 57 V CB -0.922 30.463 31.823 -0.731 0.000 0.654 57 V HN 0.586 nan 8.190 nan 0.000 0.451 58 G N -0.432 108.243 108.800 -0.209 0.000 2.418 58 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 58 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 58 G C 1.777 176.618 174.900 -0.098 0.000 1.158 58 G CA 1.050 46.077 45.100 -0.122 0.000 0.771 58 G HN 0.609 nan 8.290 nan 0.000 0.545 59 A N 0.219 122.986 122.820 -0.088 0.000 1.902 59 A HA -0.011 4.308 4.320 -0.000 0.000 0.217 59 A C 2.532 180.090 177.584 -0.043 0.000 1.181 59 A CA 2.455 54.462 52.037 -0.050 0.000 0.623 59 A CB -0.887 18.087 19.000 -0.044 0.000 0.818 59 A HN 0.303 nan 8.150 nan 0.000 0.443 60 T N 0.233 114.735 114.554 -0.087 0.000 2.821 60 T HA 0.040 4.390 4.350 -0.000 0.000 0.267 60 T C 2.209 176.894 174.700 -0.025 0.000 1.046 60 T CA 1.348 63.407 62.100 -0.068 0.000 1.139 60 T CB -0.407 68.386 68.868 -0.125 0.000 0.871 60 T HN 0.588 nan 8.240 nan 0.000 0.454 61 A N 1.387 124.176 122.820 -0.051 0.000 1.940 61 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 61 A C 1.277 178.875 177.584 0.024 0.000 1.176 61 A CA 0.749 52.800 52.037 0.023 0.000 0.631 61 A CB -0.556 18.419 19.000 -0.041 0.000 0.814 61 A HN 0.336 nan 8.150 nan 0.000 0.446 66 Y N -0.200 120.148 120.300 0.081 0.000 2.242 66 Y HA -0.184 4.366 4.550 0.000 0.000 0.291 66 Y C 2.742 178.701 175.900 0.098 0.000 1.137 66 Y CA 2.228 60.372 58.100 0.073 0.000 1.181 66 Y CB -0.394 38.111 38.460 0.075 0.000 0.989 66 Y HN 0.421 nan 8.280 nan 0.000 0.527 67 H N -0.494 118.694 119.070 0.197 0.000 2.293 67 H HA -0.143 4.413 4.556 0.000 0.000 0.300 67 H C 2.076 177.468 175.328 0.106 0.000 1.082 67 H CA 2.534 58.662 56.048 0.133 0.000 1.308 67 H CB -0.257 29.574 29.762 0.114 0.000 1.375 67 H HN 0.136 nan 8.280 nan 0.000 0.495 68 T N 0.325 114.993 114.554 0.191 0.000 2.777 68 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 68 T C 2.228 176.942 174.700 0.023 0.000 1.040 68 T CA 1.100 63.268 62.100 0.113 0.000 1.141 68 T CB -0.672 68.349 68.868 0.255 0.000 0.868 68 T HN 0.547 nan 8.240 nan 0.000 0.444 69 A N 1.621 124.447 122.820 0.011 0.000 1.908 69 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 69 A C 2.654 180.224 177.584 -0.024 0.000 1.181 69 A CA 1.906 53.920 52.037 -0.038 0.000 0.627 69 A CB -1.139 17.799 19.000 -0.104 0.000 0.818 69 A HN 0.510 nan 8.150 nan 0.000 0.445 70 A N -1.534 121.280 122.820 -0.010 0.000 1.908 70 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 70 A C 2.400 179.958 177.584 -0.044 0.000 1.181 70 A CA 2.492 54.522 52.037 -0.012 0.000 0.627 70 A CB -1.268 17.719 19.000 -0.021 0.000 0.818 70 A HN 0.476 nan 8.150 nan 0.000 0.445 71 T N -0.891 113.611 114.554 -0.088 0.000 2.904 71 T HA 0.005 4.355 4.350 -0.000 0.000 0.267 71 T C 1.734 176.413 174.700 -0.034 0.000 1.059 71 T CA 1.275 63.332 62.100 -0.072 0.000 1.137 71 T CB -0.449 68.358 68.868 -0.100 0.000 0.879 71 T HN 0.387 nan 8.240 nan 0.000 0.467 72 I N 0.458 121.013 120.570 -0.025 0.000 2.233 72 I HA -0.075 4.095 4.170 -0.000 0.000 0.243 72 I C 2.288 178.400 176.117 -0.009 0.000 1.093 72 I CA 1.058 62.351 61.300 -0.012 0.000 1.380 72 I CB -0.273 37.722 38.000 -0.008 0.000 1.067 72 I HN 0.234 nan 8.210 nan 0.000 0.413 73 L N 0.069 121.287 121.223 -0.008 0.000 2.083 73 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 73 L C 2.584 179.457 176.870 0.006 0.000 1.083 73 L CA 1.420 56.265 54.840 0.009 0.000 0.752 73 L CB -0.598 41.482 42.059 0.035 0.000 0.899 73 L HN 0.296 nan 8.230 nan 0.000 0.433 74 Q N -0.414 119.384 119.800 -0.004 0.000 2.226 74 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 74 Q C 2.248 178.243 176.000 -0.009 0.000 0.975 74 Q CA 1.725 57.522 55.803 -0.010 0.000 0.866 74 Q CB -0.110 28.619 28.738 -0.016 0.000 0.915 74 Q HN 0.583 nan 8.270 nan 0.000 0.440 75 S N -1.361 114.334 115.700 -0.008 0.000 2.607 75 S HA 0.132 4.602 4.470 -0.000 0.000 0.224 75 S C 1.376 175.975 174.600 -0.003 0.000 0.969 75 S CA 0.429 58.625 58.200 -0.005 0.000 0.927 75 S CB 0.337 63.534 63.200 -0.005 0.000 0.772 75 S HN 0.516 nan 8.310 nan 0.000 0.533 76 G N 0.180 108.979 108.800 -0.001 0.000 2.157 76 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 76 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 76 G C -0.166 174.737 174.900 0.004 0.000 0.979 76 G CA 0.212 45.313 45.100 0.001 0.000 0.650 76 G HN 0.803 nan 8.290 nan 0.000 0.529 77 Q N 1.245 121.047 119.800 0.003 0.000 2.257 77 Q HA 0.702 5.042 4.340 -0.000 0.000 0.255 77 Q C 0.405 176.407 176.000 0.003 0.000 0.920 77 Q CA -0.139 55.666 55.803 0.003 0.000 0.927 77 Q CB 1.064 29.803 28.738 0.002 0.000 1.229 77 Q HN 0.231 nan 8.270 nan 0.000 0.433 78 S N 3.192 118.895 115.700 0.004 0.000 2.592 78 S HA 0.647 5.117 4.470 -0.000 0.000 0.271 78 S C -0.557 174.037 174.600 -0.010 0.000 1.326 78 S CA -0.468 57.732 58.200 0.001 0.000 1.024 78 S CB 0.246 63.450 63.200 0.007 0.000 0.921 78 S HN 0.594 nan 8.310 nan 0.000 0.527 79 L N -0.324 120.882 121.223 -0.027 0.000 2.600 79 L HA 0.779 5.119 4.340 -0.000 0.000 0.257 79 L C -1.164 175.674 176.870 -0.052 0.000 1.048 79 L CA -0.869 53.950 54.840 -0.036 0.000 0.869 79 L CB 0.882 42.915 42.059 -0.043 0.000 1.482 79 L HN 0.544 nan 8.230 nan 0.000 0.408 83 S N 2.607 118.051 115.700 -0.427 0.000 2.636 83 S HA 0.354 4.824 4.470 -0.000 0.000 0.266 83 S C -1.647 172.606 174.600 -0.579 0.000 1.147 83 S CA -0.553 57.187 58.200 -0.766 0.000 0.815 83 S CB 0.697 63.022 63.200 -1.459 0.000 1.119 83 S HN 0.557 nan 8.310 nan 0.000 0.470 84 N N 2.159 120.607 118.700 -0.419 0.000 3.034 84 N HA 0.232 4.972 4.740 -0.000 0.000 0.265 84 N C -0.873 174.521 175.510 -0.192 0.000 1.166 84 N CA -0.190 52.733 53.050 -0.211 0.000 1.081 84 N CB -0.952 37.478 38.487 -0.096 0.000 1.378 84 N HN 0.348 nan 8.380 nan 0.000 0.520 85 F N 0.991 120.906 119.950 -0.058 0.000 2.553 85 F HA 0.165 4.692 4.527 -0.000 0.000 0.356 85 F C 1.428 177.216 175.800 -0.019 0.000 1.142 85 F CA -0.112 57.872 58.000 -0.028 0.000 1.322 85 F CB 0.706 39.690 39.000 -0.026 0.000 1.126 85 F HN 0.058 nan 8.300 nan 0.000 0.599 86 R N 1.915 122.537 120.500 0.203 0.000 2.343 86 R HA 0.347 4.687 4.340 -0.000 0.000 0.320 86 R C 0.580 176.945 176.300 0.109 0.000 0.956 86 R CA -0.590 55.580 56.100 0.116 0.000 0.836 86 R CB 1.545 31.896 30.300 0.084 0.000 1.151 86 R HN 0.544 nan 8.270 nan 0.000 0.450 87 V N 2.400 122.358 119.914 0.073 0.000 2.324 87 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 87 V C 2.009 178.130 176.094 0.044 0.000 1.060 87 V CA 2.449 64.779 62.300 0.051 0.000 1.042 87 V CB -0.409 31.433 31.823 0.032 0.000 0.650 87 V HN 0.871 nan 8.190 nan 0.000 0.450 88 D N -0.605 119.820 120.400 0.042 0.000 2.310 88 D HA -0.142 4.498 4.640 -0.000 0.000 0.212 88 D C 1.730 178.048 176.300 0.030 0.000 0.965 88 D CA 1.292 55.311 54.000 0.031 0.000 0.879 88 D CB -0.079 40.738 40.800 0.028 0.000 0.921 88 D HN 0.487 nan 8.370 nan 0.000 0.510 89 L N -0.468 120.782 121.223 0.044 0.000 2.547 89 L HA 0.157 4.497 4.340 -0.000 0.000 0.218 89 L C 1.640 178.536 176.870 0.043 0.000 1.048 89 L CA 0.224 55.087 54.840 0.038 0.000 0.859 89 L CB 0.226 42.313 42.059 0.046 0.000 1.128 89 L HN -0.201 nan 8.230 nan 0.000 0.483 90 D N -0.193 120.265 120.400 0.096 0.000 2.323 90 D HA -0.052 4.588 4.640 -0.000 0.000 0.209 90 D C 1.847 178.192 176.300 0.074 0.000 0.973 90 D CA 0.854 54.939 54.000 0.142 0.000 0.874 90 D CB 0.412 41.391 40.800 0.298 0.000 0.930 90 D HN 0.187 nan 8.370 nan 0.000 0.521 91 T N 0.954 115.535 114.554 0.044 0.000 2.674 91 T HA -0.184 4.166 4.350 -0.000 0.000 0.265 91 T C 1.855 176.564 174.700 0.015 0.000 1.039 91 T CA 1.263 63.378 62.100 0.025 0.000 1.150 91 T CB -0.067 68.810 68.868 0.015 0.000 0.864 91 T HN 0.258 nan 8.240 nan 0.000 0.427 92 E N 0.807 121.005 120.200 -0.004 0.000 2.106 92 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 92 E C 1.162 177.730 176.600 -0.055 0.000 0.984 92 E CA 0.450 56.837 56.400 -0.022 0.000 0.806 92 E CB 0.172 29.856 29.700 -0.027 0.000 0.750 92 E HN 0.381 nan 8.360 nan 0.000 0.458 96 N N 1.507 120.242 118.700 0.059 0.000 2.166 96 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 96 N C 1.679 177.250 175.510 0.101 0.000 1.019 96 N CA 1.065 54.143 53.050 0.046 0.000 0.856 96 N CB -0.023 38.455 38.487 -0.015 0.000 0.993 96 N HN 0.126 nan 8.380 nan 0.000 0.426 97 L N 1.171 122.494 121.223 0.167 0.000 2.017 97 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 97 L C 2.259 179.315 176.870 0.310 0.000 1.073 97 L CA 1.826 56.822 54.840 0.261 0.000 0.745 97 L CB -1.006 41.280 42.059 0.378 0.000 0.894 97 L HN 0.318 nan 8.230 nan 0.000 0.432 98 H N -0.937 118.297 119.070 0.273 0.000 2.387 98 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 98 H C 1.805 177.111 175.328 -0.037 0.000 1.099 98 H CA 1.948 57.985 56.048 -0.020 0.000 1.315 98 H CB 0.089 29.642 29.762 -0.348 0.000 1.380 98 H HN 0.402 nan 8.280 nan 0.000 0.513 99 T N 1.620 116.255 114.554 0.135 0.000 2.746 99 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 99 T C 2.129 176.841 174.700 0.020 0.000 1.039 99 T CA 1.814 63.957 62.100 0.073 0.000 1.142 99 T CB -0.259 68.645 68.868 0.060 0.000 0.866 99 T HN 0.627 nan 8.240 nan 0.000 0.444 100 I N -1.472 119.116 120.570 0.031 0.000 3.427 100 I HA 0.521 4.691 4.170 -0.000 0.000 0.288 100 I C 0.850 176.966 176.117 -0.001 0.000 1.249 100 I CA -0.116 61.193 61.300 0.015 0.000 1.421 100 I CB 0.199 38.217 38.000 0.029 0.000 1.086 100 I HN 0.052 nan 8.210 nan 0.000 0.448 101 A N 1.961 124.779 122.820 -0.004 0.000 3.158 101 A HA 0.595 4.915 4.320 -0.000 0.000 0.302 101 A C -2.861 174.685 177.584 -0.064 0.000 1.162 101 A CA -0.997 51.038 52.037 -0.002 0.000 0.824 101 A CB -0.177 18.858 19.000 0.059 0.000 1.322 101 A HN -0.009 nan 8.150 nan 0.000 0.510 102 P HA 0.405 nan 4.420 nan 0.000 0.265 102 P C -0.527 176.592 177.300 -0.301 0.000 1.187 102 P CA 0.550 63.226 63.100 -0.706 0.000 0.766 102 P CB 0.086 31.482 31.700 -0.507 0.000 0.820 103 F N -1.681 118.084 119.950 -0.308 0.000 2.685 103 F HA 0.686 5.213 4.527 -0.000 0.000 0.315 103 F C -1.003 174.835 175.800 0.062 0.000 1.126 103 F CA -1.017 56.947 58.000 -0.059 0.000 0.950 103 F CB 0.686 39.673 39.000 -0.021 0.000 1.360 103 F HN -0.039 nan 8.300 nan 0.000 0.469 104 T N 3.190 117.933 114.554 0.315 0.000 2.809 104 T HA 0.462 4.812 4.350 -0.000 0.000 0.296 104 T C -2.868 172.008 174.700 0.294 0.000 1.015 104 T CA -1.252 60.974 62.100 0.211 0.000 0.954 104 T CB 1.308 70.237 68.868 0.103 0.000 0.950 104 T HN 0.405 nan 8.240 nan 0.000 0.450 105 P HA 0.502 nan 4.420 nan 0.000 0.279 105 P C -0.894 176.451 177.300 0.075 0.000 1.239 105 P CA -0.523 62.715 63.100 0.231 0.000 0.789 105 P CB 1.058 32.919 31.700 0.268 0.000 0.933 106 I N 2.047 122.639 120.570 0.037 0.000 2.478 106 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 106 I C 0.046 176.200 176.117 0.062 0.000 1.042 106 I CA -0.569 60.746 61.300 0.025 0.000 1.067 106 I CB 2.340 40.350 38.000 0.015 0.000 1.233 106 I HN 0.284 nan 8.210 nan 0.000 0.431 107 Q N 6.551 126.407 119.800 0.093 0.000 2.312 107 Q HA 0.674 5.014 4.340 -0.000 0.000 0.263 107 Q C -1.479 174.555 176.000 0.057 0.000 0.995 107 Q CA -0.646 55.184 55.803 0.045 0.000 0.853 107 Q CB 2.316 31.053 28.738 -0.001 0.000 1.300 107 Q HN 0.600 nan 8.270 nan 0.000 0.448 108 I N 3.831 124.407 120.570 0.009 0.000 2.410 108 I HA 0.424 4.594 4.170 -0.000 0.000 0.286 108 I C -0.545 175.540 176.117 -0.054 0.000 1.009 108 I CA -0.621 60.648 61.300 -0.052 0.000 1.111 108 I CB 1.731 39.716 38.000 -0.025 0.000 1.262 108 I HN 0.487 nan 8.210 nan 0.000 0.443 109 R N 6.043 126.494 120.500 -0.082 0.000 2.338 109 R HA 0.564 4.904 4.340 -0.000 0.000 0.317 109 R C -1.270 174.984 176.300 -0.077 0.000 0.968 109 R CA -0.348 55.711 56.100 -0.068 0.000 0.849 109 R CB 1.208 31.467 30.300 -0.068 0.000 1.128 109 R HN 0.654 nan 8.270 nan 0.000 0.448 110 C N 5.250 124.512 119.300 -0.065 0.000 2.388 110 C HA 0.569 5.029 4.460 -0.000 0.000 0.362 110 C C 0.200 175.155 174.990 -0.058 0.000 1.266 110 C CA -0.625 58.356 59.018 -0.062 0.000 2.028 110 C CB 0.396 28.105 27.740 -0.051 0.000 2.440 110 C HN 0.642 nan 8.230 nan 0.000 0.547 111 V N 0.583 120.464 119.914 -0.054 0.000 3.040 111 V HA 1.073 5.193 4.120 -0.000 0.000 0.312 111 V C -0.383 175.678 176.094 -0.055 0.000 1.115 111 V CA -0.467 61.809 62.300 -0.040 0.000 0.998 111 V CB 1.607 33.409 31.823 -0.035 0.000 1.042 111 V HN 1.355 nan 8.190 nan 0.000 0.433 112 A N 1.686 124.475 122.820 -0.052 0.000 2.608 112 A HA 0.869 5.189 4.320 -0.000 0.000 0.292 112 A C -0.283 177.249 177.584 -0.088 0.000 1.066 112 A CA -0.106 51.871 52.037 -0.101 0.000 0.676 112 A CB 1.223 20.158 19.000 -0.109 0.000 1.277 112 A HN 2.317 nan 8.150 nan 0.000 0.413 113 S N 0.316 115.936 115.700 -0.134 0.000 2.562 113 S HA 0.422 4.892 4.470 -0.000 0.000 0.281 113 S C 1.336 175.891 174.600 -0.074 0.000 1.333 113 S CA 0.248 58.391 58.200 -0.095 0.000 1.052 113 S CB 1.065 64.197 63.200 -0.114 0.000 0.884 113 S HN 2.071 nan 8.310 nan 0.000 0.506 114 G N 1.808 110.578 108.800 -0.050 0.000 2.469 114 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 114 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 114 G C 0.842 175.713 174.900 -0.047 0.000 1.136 114 G CA 1.000 46.071 45.100 -0.048 0.000 0.759 114 G HN 0.775 nan 8.290 nan 0.000 0.562 115 D N 0.185 120.559 120.400 -0.043 0.000 2.097 115 D HA -0.093 4.547 4.640 -0.000 0.000 0.195 115 D C 2.708 178.980 176.300 -0.046 0.000 0.989 115 D CA 0.801 54.779 54.000 -0.036 0.000 0.827 115 D CB -0.593 40.194 40.800 -0.023 0.000 0.966 115 D HN 0.223 nan 8.370 nan 0.000 0.456 116 V N 0.773 120.644 119.914 -0.071 0.000 2.515 116 V HA -0.165 3.955 4.120 -0.000 0.000 0.250 116 V C 2.483 178.536 176.094 -0.069 0.000 1.058 116 V CA 0.994 63.244 62.300 -0.084 0.000 1.064 116 V CB -0.392 31.341 31.823 -0.150 0.000 0.675 116 V HN 0.205 nan 8.190 nan 0.000 0.461 117 L N -0.724 120.460 121.223 -0.065 0.000 2.056 117 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 117 L C 2.452 179.294 176.870 -0.046 0.000 1.078 117 L CA 0.954 55.762 54.840 -0.053 0.000 0.749 117 L CB -0.620 41.409 42.059 -0.050 0.000 0.901 117 L HN 0.189 nan 8.230 nan 0.000 0.433 118 V N 0.317 120.205 119.914 -0.043 0.000 2.295 118 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 118 V C 3.070 179.145 176.094 -0.031 0.000 1.049 118 V CA 2.273 64.552 62.300 -0.036 0.000 1.024 118 V CB -1.120 30.684 31.823 -0.031 0.000 0.648 118 V HN 0.602 nan 8.190 nan 0.000 0.447 119 E N 0.372 120.553 120.200 -0.030 0.000 2.070 119 E HA -0.329 4.021 4.350 -0.000 0.000 0.197 119 E C 2.195 178.779 176.600 -0.026 0.000 1.004 119 E CA 2.034 58.419 56.400 -0.025 0.000 0.805 119 E CB -0.622 29.063 29.700 -0.024 0.000 0.744 119 E HN 0.683 nan 8.360 nan 0.000 0.451 120 R N -0.674 119.806 120.500 -0.033 0.000 2.073 120 R HA 0.070 4.410 4.340 -0.000 0.000 0.234 120 R C 2.665 178.946 176.300 -0.032 0.000 1.134 120 R CA 1.452 57.532 56.100 -0.033 0.000 0.952 120 R CB -0.458 29.818 30.300 -0.040 0.000 0.850 120 R HN 0.474 nan 8.270 nan 0.000 0.433 121 I N 0.841 121.391 120.570 -0.034 0.000 2.179 121 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 121 I C 2.216 178.317 176.117 -0.027 0.000 1.088 121 I CA 1.385 62.665 61.300 -0.034 0.000 1.357 121 I CB -0.213 37.765 38.000 -0.035 0.000 1.051 121 I HN 0.164 nan 8.210 nan 0.000 0.409 122 L N -0.398 120.811 121.223 -0.023 0.000 2.046 122 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 122 L C 2.741 179.601 176.870 -0.017 0.000 1.077 122 L CA 1.395 56.224 54.840 -0.018 0.000 0.747 122 L CB -0.592 41.458 42.059 -0.016 0.000 0.896 122 L HN 0.265 nan 8.230 nan 0.000 0.432 123 S N 0.029 115.718 115.700 -0.018 0.000 2.356 123 S HA -0.188 4.282 4.470 -0.000 0.000 0.223 123 S C 2.145 176.734 174.600 -0.017 0.000 1.032 123 S CA 1.266 59.456 58.200 -0.016 0.000 1.005 123 S CB -0.065 63.126 63.200 -0.016 0.000 0.867 123 S HN 0.327 nan 8.310 nan 0.000 0.449 124 R N 0.229 120.716 120.500 -0.022 0.000 2.092 124 R HA -0.021 4.319 4.340 -0.000 0.000 0.231 124 R C 2.570 178.857 176.300 -0.022 0.000 1.119 124 R CA 1.599 57.685 56.100 -0.024 0.000 0.970 124 R CB -0.938 29.343 30.300 -0.033 0.000 0.864 124 R HN 0.573 nan 8.270 nan 0.000 0.440 125 I N 0.261 120.818 120.570 -0.021 0.000 2.315 125 I HA 0.033 4.203 4.170 -0.000 0.000 0.248 125 I C 2.428 178.536 176.117 -0.015 0.000 1.117 125 I CA 2.082 63.371 61.300 -0.018 0.000 1.404 125 I CB -1.456 36.535 38.000 -0.015 0.000 1.071 125 I HN 0.325 nan 8.210 nan 0.000 0.419 126 A N -0.252 122.560 122.820 -0.013 0.000 2.014 126 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 126 A C 2.327 179.904 177.584 -0.011 0.000 1.163 126 A CA 1.873 53.903 52.037 -0.011 0.000 0.652 126 A CB -0.836 18.159 19.000 -0.009 0.000 0.808 126 A HN 1.153 nan 8.150 nan 0.000 0.449 127 Q N -1.343 118.450 119.800 -0.013 0.000 2.435 127 Q HA 0.342 4.682 4.340 -0.000 0.000 0.207 127 Q C 1.658 177.649 176.000 -0.014 0.000 0.956 127 Q CA 1.419 57.215 55.803 -0.012 0.000 0.917 127 Q CB -1.270 27.461 28.738 -0.011 0.000 0.997 127 Q HN 2.060 nan 8.270 nan 0.000 0.497 128 G N -0.944 107.846 108.800 -0.018 0.000 2.323 128 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.292 128 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.292 128 G C 0.891 175.774 174.900 -0.030 0.000 1.040 128 G CA 0.939 46.024 45.100 -0.025 0.000 0.942 128 G HN 1.536 nan 8.290 nan 0.000 0.506 129 A N -0.630 122.176 122.820 -0.023 0.000 1.993 129 A HA 0.579 4.899 4.320 -0.000 0.000 0.207 129 A C 1.517 179.096 177.584 -0.009 0.000 1.224 129 A CA 1.228 53.255 52.037 -0.017 0.000 0.749 129 A CB 0.054 19.049 19.000 -0.009 0.000 0.884 129 A HN 0.697 nan 8.150 nan 0.000 0.467 130 R N 1.463 121.960 120.500 -0.004 0.000 2.538 130 R HA -0.023 4.317 4.340 -0.000 0.000 0.282 130 R C 0.204 176.537 176.300 0.055 0.000 1.009 130 R CA -0.006 56.115 56.100 0.034 0.000 1.063 130 R CB -0.398 29.906 30.300 0.007 0.000 0.945 130 R HN 0.524 nan 8.270 nan 0.000 0.414 131 H N 6.698 125.811 119.070 0.071 0.000 3.064 131 H HA -0.009 4.547 4.556 -0.000 0.000 0.329 131 H C -1.581 173.611 175.328 -0.228 0.000 1.020 131 H CA -1.056 54.945 56.048 -0.079 0.000 1.402 131 H CB 1.285 31.018 29.762 -0.048 0.000 1.379 131 H HN 0.567 nan 8.280 nan 0.000 0.594 132 P HA -0.075 nan 4.420 nan 0.000 0.221 132 P C 1.319 178.256 177.300 -0.604 0.000 1.150 132 P CA 1.345 64.122 63.100 -0.538 0.000 0.800 132 P CB -0.079 31.210 31.700 -0.684 0.000 0.787 133 G N -0.449 107.798 108.800 -0.921 0.000 2.471 133 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 133 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 133 G C 1.448 175.719 174.900 -1.048 0.000 1.125 133 G CA 0.349 44.683 45.100 -1.277 0.000 0.775 133 G HN 0.327 nan 8.290 nan 0.000 0.548 134 H N -0.284 118.543 119.070 -0.406 0.000 2.387 134 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 134 H C 1.685 176.998 175.328 -0.025 0.000 1.090 134 H CA 1.132 57.151 56.048 -0.049 0.000 1.332 134 H CB -0.413 29.373 29.762 0.041 0.000 1.386 134 H HN 0.241 nan 8.280 nan 0.000 0.516 135 C N 3.080 122.414 119.300 0.055 0.000 4.056 135 C HA -0.135 4.325 4.460 -0.000 0.000 0.302 135 C C -0.296 174.737 174.990 0.071 0.000 1.356 135 C CA -0.410 58.643 59.018 0.058 0.000 2.074 135 C CB -2.255 25.528 27.740 0.072 0.000 1.328 135 C HN 0.421 nan 8.230 nan 0.000 0.684 136 D N 1.169 121.607 120.400 0.064 0.000 2.450 136 D HA 0.364 5.004 4.640 -0.000 0.000 0.247 136 D C 0.557 176.871 176.300 0.024 0.000 1.162 136 D CA 1.365 55.388 54.000 0.039 0.000 0.879 136 D CB 0.590 41.395 40.800 0.009 0.000 1.163 136 D HN 0.771 nan 8.370 nan 0.000 0.472 137 D N 1.021 121.434 120.400 0.021 0.000 2.472 137 D HA 0.354 4.994 4.640 -0.000 0.000 0.248 137 D C 1.045 177.346 176.300 0.002 0.000 1.174 137 D CA 0.148 54.156 54.000 0.014 0.000 0.883 137 D CB -0.058 40.747 40.800 0.010 0.000 1.149 137 D HN 0.516 nan 8.370 nan 0.000 0.488 138 R N 0.917 121.418 120.500 0.003 0.000 2.590 138 R HA 0.532 4.872 4.340 -0.000 0.000 0.410 138 R C 1.257 177.555 176.300 -0.003 0.000 1.010 138 R CA 0.598 56.696 56.100 -0.003 0.000 1.155 138 R CB -0.906 29.393 30.300 -0.001 0.000 1.455 138 R HN 1.054 nan 8.270 nan 0.000 0.567 139 S N 0.173 115.872 115.700 -0.001 0.000 2.589 139 S HA 0.254 4.724 4.470 -0.000 0.000 0.265 139 S C -1.570 173.026 174.600 -0.006 0.000 1.342 139 S CA -0.453 57.746 58.200 -0.002 0.000 1.005 139 S CB 1.684 64.884 63.200 0.001 0.000 0.909 139 S HN 0.099 nan 8.310 nan 0.000 0.555 140 P HA -0.101 nan 4.420 nan 0.000 0.216 140 P C 1.574 178.867 177.300 -0.011 0.000 1.153 140 P CA 2.047 65.142 63.100 -0.008 0.000 0.858 140 P CB -0.287 31.410 31.700 -0.006 0.000 0.789 141 A N -0.355 122.459 122.820 -0.009 0.000 1.930 141 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 141 A C 2.057 179.632 177.584 -0.016 0.000 1.175 141 A CA 1.846 53.877 52.037 -0.011 0.000 0.627 141 A CB -1.275 17.721 19.000 -0.007 0.000 0.815 141 A HN 0.109 nan 8.150 nan 0.000 0.443 142 D N -0.249 120.143 120.400 -0.014 0.000 2.117 142 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 142 D C 2.309 178.591 176.300 -0.030 0.000 0.987 142 D CA 1.791 55.779 54.000 -0.020 0.000 0.829 142 D CB -0.442 40.350 40.800 -0.014 0.000 0.961 142 D HN 0.366 nan 8.370 nan 0.000 0.460 143 L N 1.140 122.348 121.223 -0.025 0.000 2.093 143 L HA -0.011 4.328 4.340 -0.000 0.000 0.208 143 L C 2.634 179.484 176.870 -0.033 0.000 1.085 143 L CA 2.467 57.289 54.840 -0.030 0.000 0.755 143 L CB -1.913 40.133 42.059 -0.023 0.000 0.904 143 L HN 0.254 nan 8.230 nan 0.000 0.435 144 E N -0.133 120.050 120.200 -0.027 0.000 2.150 144 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 144 E C 2.162 178.740 176.600 -0.036 0.000 0.985 144 E CA 1.386 57.769 56.400 -0.027 0.000 0.814 144 E CB -0.558 29.130 29.700 -0.019 0.000 0.752 144 E HN 0.744 nan 8.360 nan 0.000 0.466 145 L N 0.165 121.363 121.223 -0.041 0.000 2.056 145 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 145 L C 2.625 179.444 176.870 -0.084 0.000 1.078 145 L CA 1.461 56.268 54.840 -0.055 0.000 0.749 145 L CB -0.277 41.751 42.059 -0.051 0.000 0.901 145 L HN 0.226 nan 8.230 nan 0.000 0.433 146 V N 0.008 119.871 119.914 -0.085 0.000 2.407 146 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 146 V C 2.791 178.830 176.094 -0.092 0.000 1.055 146 V CA 2.091 64.325 62.300 -0.109 0.000 1.049 146 V CB -0.765 31.008 31.823 -0.083 0.000 0.662 146 V HN 0.500 nan 8.190 nan 0.000 0.455 147 R N 0.367 120.829 120.500 -0.063 0.000 2.115 147 R HA -0.101 4.239 4.340 -0.000 0.000 0.226 147 R C 2.233 178.507 176.300 -0.044 0.000 1.100 147 R CA 1.658 57.729 56.100 -0.048 0.000 0.980 147 R CB -0.040 30.239 30.300 -0.035 0.000 0.875 147 R HN 0.671 nan 8.270 nan 0.000 0.445 148 S N -0.897 114.776 115.700 -0.046 0.000 2.524 148 S HA 0.053 4.523 4.470 -0.000 0.000 0.215 148 S C 1.678 176.255 174.600 -0.038 0.000 0.986 148 S CA -0.343 57.837 58.200 -0.034 0.000 0.911 148 S CB 0.192 63.376 63.200 -0.027 0.000 0.805 148 S HN 0.282 nan 8.310 nan 0.000 0.501 149 R N 2.239 122.698 120.500 -0.068 0.000 2.127 149 R HA 0.156 4.496 4.340 -0.000 0.000 0.238 149 R C 1.178 177.462 176.300 -0.027 0.000 1.134 149 R CA 1.249 57.300 56.100 -0.081 0.000 0.975 149 R CB -0.798 29.382 30.300 -0.200 0.000 0.865 149 R HN 0.579 nan 8.270 nan 0.000 0.447 150 G N 0.241 109.036 108.800 -0.008 0.000 2.760 150 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 150 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 150 G C -1.479 173.501 174.900 0.133 0.000 1.359 150 G CA -0.237 44.889 45.100 0.043 0.000 0.861 150 G HN 0.392 nan 8.290 nan 0.000 0.541 151 D N -0.300 120.167 120.400 0.111 0.000 2.302 151 D HA 0.425 5.065 4.640 -0.000 0.000 0.248 151 D C 1.008 177.349 176.300 0.067 0.000 1.094 151 D CA -0.266 53.797 54.000 0.105 0.000 0.897 151 D CB 1.360 42.175 40.800 0.024 0.000 1.200 151 D HN 0.618 nan 8.370 nan 0.000 0.429 152 I N 2.374 122.827 120.570 -0.195 0.000 2.683 152 I HA 0.041 4.211 4.170 -0.000 0.000 0.286 152 I C -2.097 173.938 176.117 -0.136 0.000 1.175 152 I CA -1.400 59.657 61.300 -0.405 0.000 1.429 152 I CB 0.753 38.273 38.000 -0.799 0.000 1.371 152 I HN 0.077 nan 8.210 nan 0.000 0.569 153 P HA 0.160 nan 4.420 nan 0.000 0.268 153 P C -2.455 174.826 177.300 -0.032 0.000 1.205 153 P CA -0.748 62.336 63.100 -0.026 0.000 0.771 153 P CB 0.062 31.763 31.700 0.002 0.000 0.858 154 P HA 0.186 nan 4.420 nan 0.000 0.276 154 P C -0.622 176.669 177.300 -0.015 0.000 1.261 154 P CA -0.248 62.838 63.100 -0.025 0.000 0.800 154 P CB 0.782 32.466 31.700 -0.027 0.000 1.066 155 L N 2.174 123.381 121.223 -0.027 0.000 2.331 155 L HA 0.245 4.585 4.340 -0.000 0.000 0.278 155 L C -1.561 175.298 176.870 -0.019 0.000 1.106 155 L CA -1.768 53.056 54.840 -0.026 0.000 0.824 155 L CB 0.494 42.510 42.059 -0.072 0.000 1.142 155 L HN 0.240 nan 8.230 nan 0.000 0.443 156 P HA 0.110 nan 4.420 nan 0.000 0.230 156 P C 0.393 177.689 177.300 -0.007 0.000 1.791 156 P CA 0.056 63.152 63.100 -0.008 0.000 1.020 156 P CB 0.130 31.827 31.700 -0.006 0.000 1.977 157 L N 0.087 121.309 121.223 -0.001 0.000 2.585 157 L HA 0.287 4.627 4.340 -0.000 0.000 0.226 157 L C 1.338 178.207 176.870 -0.000 0.000 1.113 157 L CA 0.386 55.235 54.840 0.015 0.000 0.876 157 L CB -0.515 41.578 42.059 0.057 0.000 1.072 157 L HN 0.359 nan 8.230 nan 0.000 0.468 158 G N -0.066 108.730 108.800 -0.007 0.000 2.782 158 G HA2 0.150 4.110 3.960 -0.000 0.000 0.228 158 G HA3 0.150 4.110 3.960 -0.000 0.000 0.228 158 G C 0.243 175.141 174.900 -0.002 0.000 1.372 158 G CA -0.422 44.670 45.100 -0.012 0.000 0.862 158 G HN 0.769 nan 8.290 nan 0.000 0.547 159 G N -0.912 107.883 108.800 -0.009 0.000 2.741 159 G HA2 0.315 4.275 3.960 -0.000 0.000 0.222 159 G HA3 0.315 4.275 3.960 -0.000 0.000 0.222 159 G C -1.388 173.493 174.900 -0.032 0.000 1.364 159 G CA 0.649 45.737 45.100 -0.021 0.000 0.866 159 G HN 1.767 nan 8.290 nan 0.000 0.555 160 P HA 0.585 nan 4.420 nan 0.000 0.274 160 P C -0.751 176.613 177.300 0.107 0.000 1.231 160 P CA -0.226 62.812 63.100 -0.104 0.000 0.790 160 P CB 1.546 32.798 31.700 -0.747 0.000 0.951 161 L N 2.872 124.226 121.223 0.218 0.000 2.476 161 L HA 0.509 4.849 4.340 -0.000 0.000 0.269 161 L C -1.720 175.135 176.870 -0.026 0.000 0.965 161 L CA -0.838 54.073 54.840 0.118 0.000 0.845 161 L CB 1.754 43.832 42.059 0.032 0.000 1.259 161 L HN 0.189 nan 8.230 nan 0.000 0.403 162 L N 4.148 125.160 121.223 -0.351 0.000 2.313 162 L HA 0.706 5.045 4.340 -0.000 0.000 0.283 162 L C -0.439 176.216 176.870 -0.359 0.000 1.013 162 L CA 0.294 54.731 54.840 -0.673 0.000 0.816 162 L CB 1.951 43.089 42.059 -1.535 0.000 1.236 162 L HN 0.733 nan 8.230 nan 0.000 0.419 163 T N 4.607 119.009 114.554 -0.254 0.000 2.743 163 T HA 0.499 4.849 4.350 -0.000 0.000 0.292 163 T C -0.467 174.136 174.700 -0.161 0.000 0.972 163 T CA -0.328 61.674 62.100 -0.164 0.000 0.967 163 T CB 0.947 69.752 68.868 -0.104 0.000 0.926 163 T HN 0.314 nan 8.240 nan 0.000 0.459 164 V N 3.805 123.635 119.914 -0.140 0.000 2.347 164 V HA 0.292 4.412 4.120 -0.000 0.000 0.280 164 V C 0.056 176.104 176.094 -0.077 0.000 1.021 164 V CA -0.943 61.288 62.300 -0.114 0.000 0.847 164 V CB 1.470 33.226 31.823 -0.112 0.000 0.990 164 V HN 0.797 nan 8.190 nan 0.000 0.444 165 D N 3.573 123.938 120.400 -0.058 0.000 2.316 165 D HA 0.209 4.849 4.640 -0.000 0.000 0.245 165 D C 1.109 177.379 176.300 -0.050 0.000 1.171 165 D CA -0.020 53.952 54.000 -0.048 0.000 0.856 165 D CB 1.658 42.448 40.800 -0.017 0.000 1.090 165 D HN 0.677 nan 8.370 nan 0.000 0.476 166 T N -0.300 114.207 114.554 -0.079 0.000 3.105 166 T HA 0.036 4.386 4.350 -0.000 0.000 0.253 166 T C 1.452 176.056 174.700 -0.160 0.000 1.047 166 T CA -0.066 61.984 62.100 -0.083 0.000 0.944 166 T CB -0.142 68.686 68.868 -0.068 0.000 1.016 166 T HN 0.252 nan 8.240 nan 0.000 0.544 167 T N 2.037 116.420 114.554 -0.284 0.000 2.685 167 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 167 T C -0.068 174.159 174.700 -0.789 0.000 1.034 167 T CA 1.242 62.968 62.100 -0.623 0.000 1.149 167 T CB -0.466 67.822 68.868 -0.968 0.000 0.860 167 T HN 0.571 nan 8.240 nan 0.000 0.449 168 F N 1.502 121.445 119.950 -0.012 0.000 2.363 168 F HA 0.357 4.884 4.527 -0.000 0.000 0.366 168 F C -1.792 174.001 175.800 -0.011 0.000 1.083 168 F CA -2.921 55.073 58.000 -0.010 0.000 1.176 168 F CB 1.284 40.279 39.000 -0.009 0.000 1.432 168 F HN -0.061 nan 8.300 nan 0.000 0.482 169 P HA -0.095 nan 4.420 nan 0.000 0.221 169 P C 1.381 178.714 177.300 0.055 0.000 1.150 169 P CA 1.565 64.691 63.100 0.043 0.000 0.800 169 P CB 0.170 31.877 31.700 0.011 0.000 0.787 170 E N 0.047 120.291 120.200 0.073 0.000 2.204 170 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 170 E C 2.019 178.649 176.600 0.050 0.000 0.990 170 E CA 1.794 58.227 56.400 0.054 0.000 0.821 170 E CB -1.687 28.044 29.700 0.053 0.000 0.750 170 E HN 0.489 nan 8.360 nan 0.000 0.477 171 Q N -0.365 119.479 119.800 0.073 0.000 2.222 171 Q HA 0.591 4.930 4.340 -0.000 0.000 0.206 171 Q C 0.710 176.739 176.000 0.048 0.000 0.877 171 Q CA 0.010 55.846 55.803 0.055 0.000 0.958 171 Q CB -0.457 28.318 28.738 0.062 0.000 1.075 171 Q HN 0.690 nan 8.270 nan 0.000 0.483 172 I N 0.956 121.551 120.570 0.042 0.000 2.359 172 I HA 0.345 4.515 4.170 -0.000 0.000 0.294 172 I C -0.354 175.774 176.117 0.018 0.000 0.987 172 I CA -0.830 60.486 61.300 0.026 0.000 1.225 172 I CB 1.792 39.803 38.000 0.019 0.000 1.366 172 I HN 0.238 nan 8.210 nan 0.000 0.466 176 A N 1.327 124.182 122.820 0.059 0.000 1.930 176 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 176 A C 2.063 179.722 177.584 0.125 0.000 1.175 176 A CA 1.043 53.129 52.037 0.081 0.000 0.627 176 A CB -0.573 18.462 19.000 0.059 0.000 0.815 176 A HN 0.240 nan 8.150 nan 0.000 0.443 177 I N -0.370 120.254 120.570 0.091 0.000 2.315 177 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 177 I C 2.227 178.456 176.117 0.186 0.000 1.117 177 I CA 0.922 62.287 61.300 0.108 0.000 1.404 177 I CB -0.216 37.802 38.000 0.030 0.000 1.071 177 I HN 0.140 nan 8.210 nan 0.000 0.419 178 V N 0.034 120.026 119.914 0.129 0.000 2.427 178 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 178 V C 2.473 178.646 176.094 0.133 0.000 1.051 178 V CA 1.472 63.844 62.300 0.120 0.000 1.048 178 V CB -0.624 31.244 31.823 0.073 0.000 0.666 178 V HN 0.422 nan 8.190 nan 0.000 0.456 179 Q N -1.253 118.623 119.800 0.126 0.000 2.124 179 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 179 Q C 1.959 178.036 176.000 0.128 0.000 0.977 179 Q CA 1.944 57.806 55.803 0.100 0.000 0.850 179 Q CB -0.362 28.425 28.738 0.081 0.000 0.901 179 Q HN 0.829 nan 8.270 nan 0.000 0.429 180 W N 0.525 121.842 121.300 0.028 0.000 2.338 180 W HA -0.217 4.443 4.660 0.000 0.000 0.304 180 W C 1.933 178.524 176.519 0.121 0.000 1.212 180 W CA 1.673 59.054 57.345 0.059 0.000 1.264 180 W CB -0.207 29.301 29.460 0.081 0.000 1.142 180 W HN -0.109 nan 8.180 nan 0.000 0.512 181 V N 0.837 120.949 119.914 0.329 0.000 2.307 181 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 181 V C 2.483 178.580 176.094 0.004 0.000 1.045 181 V CA 2.228 64.629 62.300 0.169 0.000 1.024 181 V CB -1.012 30.953 31.823 0.236 0.000 0.651 181 V HN 0.140 nan 8.190 nan 0.000 0.449 182 R N -0.190 120.319 120.500 0.014 0.000 2.105 182 R HA -0.235 4.105 4.340 -0.000 0.000 0.239 182 R C 2.598 178.844 176.300 -0.090 0.000 1.135 182 R CA 2.032 58.118 56.100 -0.022 0.000 0.967 182 R CB -0.355 29.942 30.300 -0.004 0.000 0.861 182 R HN 0.710 nan 8.270 nan 0.000 0.442 183 Q N -0.009 119.686 119.800 -0.174 0.000 2.079 183 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 183 Q C 1.791 177.577 176.000 -0.356 0.000 0.974 183 Q CA 1.597 57.231 55.803 -0.280 0.000 0.840 183 Q CB -0.814 27.694 28.738 -0.383 0.000 0.898 183 Q HN 0.574 nan 8.270 nan 0.000 0.430 184 H N -0.061 118.819 119.070 -0.317 0.000 2.462 184 H HA 0.121 4.677 4.556 0.000 0.000 0.292 184 H C 2.197 177.427 175.328 -0.164 0.000 1.049 184 H CA 1.236 57.108 56.048 -0.293 0.000 1.334 184 H CB 0.133 29.626 29.762 -0.449 0.000 1.404 184 H HN 0.417 nan 8.280 nan 0.000 0.544 185 L N 0.501 121.705 121.223 -0.031 0.000 2.056 185 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 185 L C 3.183 180.036 176.870 -0.030 0.000 1.078 185 L CA 1.592 56.422 54.840 -0.017 0.000 0.749 185 L CB -0.727 41.325 42.059 -0.011 0.000 0.901 185 L HN 0.333 nan 8.230 nan 0.000 0.433 186 Q N -0.182 119.585 119.800 -0.055 0.000 2.079 186 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 186 Q C 2.401 178.369 176.000 -0.052 0.000 0.974 186 Q CA 2.034 57.806 55.803 -0.053 0.000 0.840 186 Q CB -1.323 27.375 28.738 -0.066 0.000 0.898 186 Q HN 0.682 nan 8.270 nan 0.000 0.430 187 S N 0.639 116.296 115.700 -0.071 0.000 2.402 187 S HA 0.192 4.662 4.470 -0.000 0.000 0.229 187 S C 2.338 176.924 174.600 -0.024 0.000 1.021 187 S CA 1.489 59.656 58.200 -0.056 0.000 0.974 187 S CB -0.558 62.596 63.200 -0.076 0.000 0.800 187 S HN 0.830 nan 8.310 nan 0.000 0.484 188 G N 0.338 109.131 108.800 -0.013 0.000 2.534 188 G HA2 0.361 4.321 3.960 -0.000 0.000 0.217 188 G HA3 0.361 4.321 3.960 -0.000 0.000 0.217 188 G C 0.898 175.798 174.900 -0.001 0.000 1.128 188 G CA 1.336 46.437 45.100 0.002 0.000 0.784 188 G HN 0.819 nan 8.290 nan 0.000 0.542 189 T N 0.000 114.549 114.554 -0.008 0.000 3.816 189 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 189 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 189 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658