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 1rjc_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQLQASGGGS VQAGQSLRLS cATSXATSSS NcMGWFRQAP GKEREGVAVI DATA SEQUENCE DTGRGNTAYA DSVQGRLTIS LDNXXNTLYL QMNSLKPEDT AMYYcAADTS DATA SEQUENCE TWYRGYcGTN PNYFSYWGQG TQVTVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.094 176.094 0.001 0.000 1.182 2 V CA 0.000 62.304 62.300 0.007 0.000 1.235 2 V CB 0.000 31.826 31.823 0.005 0.000 1.184 3 Q N 1.104 120.903 119.800 -0.001 0.000 2.281 3 Q HA 0.581 4.922 4.340 0.001 0.000 0.267 3 Q C 0.769 176.766 176.000 -0.004 0.000 1.053 3 Q CA 0.586 56.384 55.803 -0.010 0.000 0.905 3 Q CB -0.168 28.564 28.738 -0.010 0.000 1.195 3 Q HN 0.826 nan 8.270 nan 0.000 0.398 4 L N -1.079 120.130 121.223 -0.024 0.000 4.040 4 L HA -0.239 4.101 4.340 0.001 0.000 0.410 4 L C 0.865 177.733 176.870 -0.004 0.000 1.187 4 L CA 0.539 55.359 54.840 -0.033 0.000 0.956 4 L CB -2.360 39.702 42.059 0.004 0.000 2.022 4 L HN 0.993 nan 8.230 nan 0.000 0.897 5 Q N 0.518 120.322 119.800 0.007 0.000 2.314 5 Q HA 0.741 5.081 4.340 0.001 0.000 0.257 5 Q C 0.492 176.516 176.000 0.039 0.000 0.975 5 Q CA 0.446 56.268 55.803 0.032 0.000 0.933 5 Q CB 1.162 29.919 28.738 0.030 0.000 1.195 5 Q HN 0.566 nan 8.270 nan 0.000 0.426 6 A N 2.499 125.353 122.820 0.056 0.000 2.354 6 A HA 0.772 5.093 4.320 0.001 0.000 0.269 6 A C 0.498 178.133 177.584 0.085 0.000 1.109 6 A CA 0.354 52.467 52.037 0.126 0.000 0.800 6 A CB 0.449 19.553 19.000 0.173 0.000 1.045 6 A HN 1.895 nan 8.150 nan 0.000 0.489 7 S N -0.096 115.665 115.700 0.101 0.000 2.625 7 S HA 0.792 5.262 4.470 0.001 0.000 0.271 7 S C 0.291 174.900 174.600 0.014 0.000 1.161 7 S CA 0.125 58.350 58.200 0.042 0.000 0.820 7 S CB 1.200 64.424 63.200 0.039 0.000 1.137 7 S HN 2.534 nan 8.310 nan 0.000 0.470 8 G N -0.449 108.339 108.800 -0.018 0.000 2.211 8 G HA2 0.072 4.032 3.960 0.001 0.000 0.201 8 G HA3 0.072 4.032 3.960 0.001 0.000 0.201 8 G C 0.688 175.531 174.900 -0.094 0.000 0.997 8 G CA 0.116 45.185 45.100 -0.052 0.000 0.652 8 G HN 1.530 nan 8.290 nan 0.000 0.500 9 G N -0.215 108.531 108.800 -0.091 0.000 2.716 9 G HA2 0.697 4.658 3.960 0.001 0.000 0.251 9 G HA3 0.697 4.658 3.960 0.001 0.000 0.251 9 G C 0.549 175.403 174.900 -0.076 0.000 1.224 9 G CA 0.728 45.764 45.100 -0.106 0.000 0.891 9 G HN 1.673 nan 8.290 nan 0.000 0.561 10 G N -2.082 106.675 108.800 -0.071 0.000 2.328 10 G HA2 0.458 4.419 3.960 0.001 0.000 0.295 10 G HA3 0.458 4.419 3.960 0.001 0.000 0.295 10 G C -1.172 173.702 174.900 -0.042 0.000 1.413 10 G CA 0.217 45.287 45.100 -0.050 0.000 0.817 10 G HN 1.077 nan 8.290 nan 0.000 0.546 11 S N -0.563 115.119 115.700 -0.030 0.000 2.448 11 S HA 0.736 5.207 4.470 0.001 0.000 0.320 11 S C -0.201 174.384 174.600 -0.027 0.000 1.071 11 S CA -0.449 57.737 58.200 -0.023 0.000 1.113 11 S CB 0.473 63.665 63.200 -0.013 0.000 0.972 11 S HN 1.058 nan 8.310 nan 0.000 0.465 12 V N 3.043 122.939 119.914 -0.030 0.000 3.167 12 V HA 0.554 4.675 4.120 0.001 0.000 0.310 12 V C -0.142 175.937 176.094 -0.026 0.000 1.207 12 V CA -1.078 61.203 62.300 -0.031 0.000 1.059 12 V CB 1.876 33.673 31.823 -0.043 0.000 1.079 12 V HN 0.661 nan 8.190 nan 0.000 0.446 13 Q N 0.416 120.201 119.800 -0.025 0.000 2.299 13 Q HA 0.679 5.020 4.340 0.001 0.000 0.246 13 Q C 0.344 176.329 176.000 -0.024 0.000 0.935 13 Q CA -0.112 55.679 55.803 -0.021 0.000 0.887 13 Q CB 1.534 30.261 28.738 -0.019 0.000 1.223 13 Q HN 1.313 nan 8.270 nan 0.000 0.439 14 A N 0.412 123.220 122.820 -0.020 0.000 2.531 14 A HA 0.479 4.800 4.320 0.001 0.000 0.236 14 A C 1.507 179.077 177.584 -0.025 0.000 1.062 14 A CA 0.716 52.740 52.037 -0.021 0.000 0.760 14 A CB -0.705 18.287 19.000 -0.015 0.000 0.995 14 A HN 1.782 nan 8.150 nan 0.000 0.501 15 G N 0.258 109.040 108.800 -0.030 0.000 2.254 15 G HA2 -0.189 3.772 3.960 0.001 0.000 0.225 15 G HA3 -0.189 3.772 3.960 0.001 0.000 0.225 15 G C 0.398 175.275 174.900 -0.039 0.000 1.003 15 G CA 0.362 45.443 45.100 -0.032 0.000 0.622 15 G HN 0.845 nan 8.290 nan 0.000 0.507 16 Q N 0.553 120.328 119.800 -0.042 0.000 2.316 16 Q HA 0.664 5.005 4.340 0.001 0.000 0.215 16 Q C 0.225 176.187 176.000 -0.062 0.000 1.020 16 Q CA 0.411 56.185 55.803 -0.048 0.000 0.970 16 Q CB 1.366 30.076 28.738 -0.045 0.000 1.187 16 Q HN 0.403 nan 8.270 nan 0.000 0.546 17 S N -0.681 114.978 115.700 -0.069 0.000 2.638 17 S HA 0.830 5.301 4.470 0.001 0.000 0.302 17 S C -1.118 173.421 174.600 -0.102 0.000 1.096 17 S CA -0.649 57.498 58.200 -0.088 0.000 0.953 17 S CB 0.759 63.908 63.200 -0.083 0.000 1.107 17 S HN 0.415 nan 8.310 nan 0.000 0.503 18 L N 1.760 122.903 121.223 -0.133 0.000 2.465 18 L HA 0.624 4.965 4.340 0.001 0.000 0.257 18 L C -0.671 176.095 176.870 -0.174 0.000 0.988 18 L CA -0.737 54.012 54.840 -0.152 0.000 0.827 18 L CB 2.462 44.406 42.059 -0.192 0.000 1.397 18 L HN 0.675 nan 8.230 nan 0.000 0.410 19 R N 2.455 122.863 120.500 -0.152 0.000 2.468 19 R HA 0.598 4.939 4.340 0.001 0.000 0.302 19 R C -1.562 174.656 176.300 -0.136 0.000 1.041 19 R CA -0.518 55.498 56.100 -0.141 0.000 0.899 19 R CB 1.016 31.265 30.300 -0.084 0.000 1.167 19 R HN 0.549 nan 8.270 nan 0.000 0.483 20 L N 1.929 122.996 121.223 -0.259 0.000 2.399 20 L HA 0.510 4.851 4.340 0.001 0.000 0.266 20 L C 0.323 177.166 176.870 -0.044 0.000 1.114 20 L CA -0.471 54.206 54.840 -0.271 0.000 0.804 20 L CB 1.659 43.310 42.059 -0.681 0.000 1.146 20 L HN 0.557 nan 8.230 nan 0.000 0.451 21 S N 0.514 116.309 115.700 0.159 0.000 2.588 21 S HA 0.734 5.205 4.470 0.001 0.000 0.275 21 S C -1.322 173.442 174.600 0.273 0.000 1.130 21 S CA -0.603 57.742 58.200 0.241 0.000 0.855 21 S CB 1.798 65.091 63.200 0.154 0.000 1.116 21 S HN 0.861 nan 8.310 nan 0.000 0.472 22 c N 2.560 121.223 118.600 0.104 0.000 2.891 22 c HA 0.902 5.473 4.570 0.001 0.000 0.342 22 c C -0.104 173.934 174.090 -0.088 0.000 1.126 22 c CA -0.294 56.029 56.329 -0.010 0.000 1.322 22 c CB 0.190 42.593 42.510 -0.178 0.000 1.763 22 c HN 1.186 nan 8.230 nan 0.000 0.491 23 A N 3.652 126.435 122.820 -0.063 0.000 2.327 23 A HA 0.873 5.193 4.320 0.001 0.000 0.283 23 A C 0.526 178.067 177.584 -0.071 0.000 1.127 23 A CA 0.513 52.511 52.037 -0.065 0.000 0.810 23 A CB 0.444 19.424 19.000 -0.033 0.000 1.066 23 A HN 1.950 nan 8.150 nan 0.000 0.492 24 T N -1.083 113.430 114.554 -0.069 0.000 2.887 24 T HA 0.849 5.200 4.350 0.001 0.000 0.292 24 T C -0.117 174.555 174.700 -0.046 0.000 1.087 24 T CA 0.048 62.110 62.100 -0.063 0.000 1.009 24 T CB 1.478 70.304 68.868 -0.069 0.000 1.203 24 T HN 1.710 nan 8.240 nan 0.000 0.518 28 T N -1.173 113.380 114.554 -0.002 0.000 3.081 28 T HA 0.592 4.943 4.350 0.001 0.000 0.250 28 T C 1.719 176.419 174.700 0.001 0.000 1.100 28 T CA 2.166 64.270 62.100 0.007 0.000 1.038 28 T CB -0.316 nan 68.868 nan 0.000 0.962 28 T HN 0.981 nan 8.240 nan 0.000 0.516 29 S N 1.081 116.775 115.700 -0.010 0.000 2.506 29 S HA 0.253 4.724 4.470 0.001 0.000 0.230 29 S C 2.275 176.860 174.600 -0.025 0.000 1.066 29 S CA 1.326 59.518 58.200 -0.014 0.000 0.940 29 S CB -0.116 63.075 63.200 -0.017 0.000 0.818 29 S HN 0.542 nan 8.310 nan 0.000 0.518 30 S N -0.120 115.554 115.700 -0.043 0.000 2.535 30 S HA 0.472 4.943 4.470 0.001 0.000 0.214 30 S C 0.456 175.013 174.600 -0.072 0.000 0.980 30 S CA 0.033 58.191 58.200 -0.071 0.000 0.907 30 S CB 0.199 63.331 63.200 -0.114 0.000 0.790 30 S HN 0.222 nan 8.310 nan 0.000 0.510 31 S N 1.135 116.812 115.700 -0.039 0.000 2.595 31 S HA 0.511 4.982 4.470 0.001 0.000 0.281 31 S C -0.074 174.529 174.600 0.005 0.000 1.117 31 S CA -0.914 57.279 58.200 -0.012 0.000 0.873 31 S CB 1.766 64.968 63.200 0.002 0.000 1.108 31 S HN 0.231 nan 8.310 nan 0.000 0.477 32 N N -0.135 118.567 118.700 0.004 0.000 2.454 32 N HA 0.182 4.923 4.740 0.001 0.000 0.177 32 N C -0.263 175.249 175.510 0.004 0.000 1.049 32 N CA 0.566 53.603 53.050 -0.023 0.000 0.887 32 N CB 0.247 38.677 38.487 -0.094 0.000 1.095 32 N HN 0.446 nan 8.380 nan 0.000 0.446 33 c N 1.096 119.724 118.600 0.047 0.000 2.797 33 c HA 0.657 5.227 4.570 0.001 0.000 0.306 33 c C -0.298 173.979 174.090 0.312 0.000 1.207 33 c CA -0.902 55.516 56.329 0.149 0.000 1.507 33 c CB 1.880 44.441 42.510 0.086 0.000 2.028 33 c HN 0.148 nan 8.230 nan 0.000 0.475 34 M N 1.652 121.433 119.600 0.301 0.000 2.550 34 M HA 0.733 5.214 4.480 0.001 0.000 0.292 34 M C 0.067 176.403 176.300 0.060 0.000 1.221 34 M CA 0.031 55.436 55.300 0.175 0.000 0.873 34 M CB 2.634 35.253 32.600 0.032 0.000 1.727 34 M HN 1.016 nan 8.290 nan 0.000 0.459 35 G N 0.750 109.378 108.800 -0.287 0.000 2.554 35 G HA2 0.682 4.643 3.960 0.001 0.000 0.306 35 G HA3 0.682 4.643 3.960 0.001 0.000 0.306 35 G C -2.871 171.732 174.900 -0.494 0.000 1.320 35 G CA -0.599 44.314 45.100 -0.312 0.000 0.800 35 G HN 0.677 nan 8.290 nan 0.000 0.481 36 W N 0.095 121.307 121.300 -0.146 0.000 2.785 36 W HA 0.695 5.356 4.660 0.001 0.000 0.333 36 W C -0.684 175.813 176.519 -0.038 0.000 1.062 36 W CA -0.706 56.578 57.345 -0.102 0.000 1.233 36 W CB 2.077 31.555 29.460 0.029 0.000 1.413 36 W HN 0.593 nan 8.180 nan 0.000 0.489 37 F N 1.181 121.196 119.950 0.108 0.000 2.603 37 F HA 0.860 5.388 4.527 0.002 0.000 0.317 37 F C -0.532 175.243 175.800 -0.042 0.000 1.066 37 F CA -2.110 55.871 58.000 -0.031 0.000 0.941 37 F CB 1.400 40.289 39.000 -0.185 0.000 1.291 37 F HN 0.415 nan 8.300 nan 0.000 0.472 38 R N 1.536 122.096 120.500 0.099 0.000 2.888 38 R HA 0.764 5.105 4.340 0.001 0.000 0.266 38 R C -1.767 174.549 176.300 0.027 0.000 1.020 38 R CA -0.974 55.002 56.100 -0.207 0.000 0.963 38 R CB 2.287 32.058 30.300 -0.883 0.000 1.197 38 R HN 0.928 nan 8.270 nan 0.000 0.481 39 Q N 1.003 120.818 119.800 0.025 0.000 2.295 39 Q HA 0.543 4.883 4.340 0.001 0.000 0.268 39 Q C -1.909 174.114 176.000 0.039 0.000 1.010 39 Q CA -0.625 55.212 55.803 0.055 0.000 0.856 39 Q CB 2.583 31.394 28.738 0.122 0.000 1.349 39 Q HN 0.862 nan 8.270 nan 0.000 0.412 40 A N 4.190 127.017 122.820 0.012 0.000 2.295 40 A HA 0.749 5.070 4.320 0.001 0.000 0.318 40 A C -2.484 175.116 177.584 0.026 0.000 1.134 40 A CA -1.655 50.394 52.037 0.019 0.000 0.827 40 A CB 0.420 19.424 19.000 0.007 0.000 1.136 40 A HN 0.581 nan 8.150 nan 0.000 0.493 41 P HA 0.140 nan 4.420 nan 0.000 0.257 41 P C 1.017 178.327 177.300 0.017 0.000 1.162 41 P CA 2.305 65.424 63.100 0.030 0.000 0.762 41 P CB 0.311 32.028 31.700 0.029 0.000 0.753 42 G N 2.082 110.890 108.800 0.014 0.000 2.168 42 G HA2 -0.286 3.675 3.960 0.001 0.000 0.263 42 G HA3 -0.286 3.675 3.960 0.001 0.000 0.263 42 G C 0.142 175.038 174.900 -0.007 0.000 0.977 42 G CA 0.154 45.257 45.100 0.004 0.000 0.659 42 G HN 0.531 nan 8.290 nan 0.000 0.533 43 K N 0.329 120.723 120.400 -0.010 0.000 2.258 43 K HA 0.704 5.025 4.320 0.001 0.000 0.236 43 K C 0.475 177.048 176.600 -0.044 0.000 1.008 43 K CA -0.084 56.189 56.287 -0.024 0.000 0.869 43 K CB 1.022 33.511 32.500 -0.019 0.000 1.171 43 K HN 0.354 nan 8.250 nan 0.000 0.447 44 E N 1.400 121.563 120.200 -0.062 0.000 2.374 44 E HA 0.129 4.480 4.350 0.001 0.000 0.260 44 E C -0.371 176.155 176.600 -0.124 0.000 1.101 44 E CA -0.405 55.935 56.400 -0.100 0.000 0.907 44 E CB 0.199 29.839 29.700 -0.100 0.000 1.014 44 E HN 0.433 nan 8.360 nan 0.000 0.427 45 R N 0.035 120.408 120.500 -0.211 0.000 2.590 45 R HA 0.468 4.808 4.340 0.001 0.000 0.274 45 R C 0.323 176.510 176.300 -0.189 0.000 1.061 45 R CA 0.653 56.594 56.100 -0.265 0.000 1.081 45 R CB 0.359 30.264 30.300 -0.657 0.000 0.984 45 R HN 0.797 nan 8.270 nan 0.000 0.448 46 E N 1.158 121.306 120.200 -0.088 0.000 2.199 46 E HA 0.384 4.735 4.350 0.001 0.000 0.265 46 E C 0.012 176.619 176.600 0.012 0.000 0.882 46 E CA -0.687 55.682 56.400 -0.052 0.000 0.759 46 E CB 1.790 31.470 29.700 -0.033 0.000 1.148 46 E HN 0.769 nan 8.360 nan 0.000 0.412 47 G N 0.421 109.222 108.800 0.002 0.000 2.398 47 G HA2 0.401 4.362 3.960 0.001 0.000 0.246 47 G HA3 0.401 4.362 3.960 0.001 0.000 0.246 47 G C 0.642 175.606 174.900 0.107 0.000 1.289 47 G CA 0.427 45.568 45.100 0.068 0.000 0.869 47 G HN 0.704 nan 8.290 nan 0.000 0.543 48 V N 1.857 121.870 119.914 0.164 0.000 2.948 48 V HA 0.586 4.706 4.120 0.001 0.000 0.234 48 V C 1.188 177.431 176.094 0.249 0.000 1.205 48 V CA 1.391 63.815 62.300 0.207 0.000 1.234 48 V CB -0.219 31.759 31.823 0.257 0.000 1.020 48 V HN 1.062 nan 8.190 nan 0.000 0.491 49 A N -0.550 122.408 122.820 0.229 0.000 2.594 49 A HA 0.808 5.129 4.320 0.001 0.000 0.295 49 A C -1.787 175.843 177.584 0.077 0.000 1.071 49 A CA -0.303 51.802 52.037 0.113 0.000 0.685 49 A CB 2.305 21.458 19.000 0.256 0.000 1.285 49 A HN 0.330 nan 8.150 nan 0.000 0.405 50 V N 1.867 121.752 119.914 -0.047 0.000 3.087 50 V HA 0.839 4.959 4.120 0.001 0.000 0.306 50 V C -1.600 174.508 176.094 0.022 0.000 1.187 50 V CA -0.526 61.824 62.300 0.084 0.000 0.999 50 V CB 1.920 33.890 31.823 0.245 0.000 1.049 50 V HN 1.155 nan 8.190 nan 0.000 0.431 51 I N 3.323 123.953 120.570 0.100 0.000 2.686 51 I HA 0.490 4.661 4.170 0.001 0.000 0.295 51 I C -1.259 174.918 176.117 0.099 0.000 1.114 51 I CA -0.533 60.814 61.300 0.079 0.000 1.038 51 I CB 2.042 40.097 38.000 0.092 0.000 1.238 51 I HN 0.762 nan 8.210 nan 0.000 0.420 52 D N 5.136 125.583 120.400 0.078 0.000 2.336 52 D HA 0.049 4.690 4.640 0.001 0.000 0.249 52 D C 1.269 177.605 176.300 0.060 0.000 1.213 52 D CA 0.131 54.169 54.000 0.065 0.000 0.870 52 D CB 1.569 42.404 40.800 0.058 0.000 1.076 52 D HN 0.755 nan 8.370 nan 0.000 0.483 53 T N 0.834 115.421 114.554 0.055 0.000 2.778 53 T HA -0.137 4.214 4.350 0.001 0.000 0.269 53 T C 1.702 176.428 174.700 0.042 0.000 1.050 53 T CA 1.275 63.404 62.100 0.047 0.000 1.137 53 T CB -0.154 68.736 68.868 0.036 0.000 0.860 53 T HN 0.391 nan 8.240 nan 0.000 0.468 54 G N 0.938 109.761 108.800 0.039 0.000 2.437 54 G HA2 0.073 4.034 3.960 0.001 0.000 0.212 54 G HA3 0.073 4.034 3.960 0.001 0.000 0.212 54 G C 1.869 176.796 174.900 0.045 0.000 1.174 54 G CA -0.080 45.044 45.100 0.040 0.000 0.811 54 G HN 0.505 nan 8.290 nan 0.000 0.537 55 R N -0.432 120.097 120.500 0.049 0.000 2.173 55 R HA 0.249 4.590 4.340 0.001 0.000 0.208 55 R C 1.850 178.184 176.300 0.056 0.000 1.035 55 R CA 0.638 56.770 56.100 0.053 0.000 1.004 55 R CB 0.193 30.526 30.300 0.057 0.000 0.917 55 R HN 0.416 nan 8.270 nan 0.000 0.462 56 G N 1.074 109.910 108.800 0.061 0.000 2.175 56 G HA2 -0.236 3.724 3.960 0.001 0.000 0.244 56 G HA3 -0.236 3.724 3.960 0.001 0.000 0.244 56 G C -0.231 174.712 174.900 0.071 0.000 0.982 56 G CA -0.248 44.893 45.100 0.069 0.000 0.641 56 G HN 0.226 nan 8.290 nan 0.000 0.527 57 N N 1.585 120.325 118.700 0.065 0.000 2.441 57 N HA 0.435 5.175 4.740 0.001 0.000 0.251 57 N C 0.670 176.210 175.510 0.051 0.000 1.242 57 N CA 1.315 54.403 53.050 0.063 0.000 0.898 57 N CB 1.070 39.594 38.487 0.063 0.000 1.100 57 N HN 0.730 nan 8.380 nan 0.000 0.443 58 T N -2.384 112.192 114.554 0.036 0.000 2.916 58 T HA 0.872 5.223 4.350 0.001 0.000 0.292 58 T C -0.766 173.868 174.700 -0.110 0.000 1.064 58 T CA -0.978 61.086 62.100 -0.061 0.000 1.011 58 T CB 2.068 70.891 68.868 -0.076 0.000 1.152 58 T HN 0.537 nan 8.240 nan 0.000 0.510 59 A N 0.760 123.390 122.820 -0.316 0.000 2.574 59 A HA 0.780 5.101 4.320 0.001 0.000 0.297 59 A C -2.035 175.276 177.584 -0.455 0.000 1.062 59 A CA -0.967 50.951 52.037 -0.198 0.000 0.686 59 A CB 1.135 20.122 19.000 -0.023 0.000 1.285 59 A HN 0.818 nan 8.150 nan 0.000 0.403 60 Y N -0.100 120.257 120.300 0.095 0.000 2.581 60 Y HA 0.680 5.231 4.550 0.001 0.000 0.345 60 Y C 0.646 176.591 175.900 0.075 0.000 1.036 60 Y CA -0.272 57.882 58.100 0.090 0.000 1.042 60 Y CB 2.102 40.605 38.460 0.073 0.000 1.289 60 Y HN 0.994 nan 8.280 nan 0.000 0.471 61 A N 0.635 123.603 122.820 0.246 0.000 2.351 61 A HA 0.223 4.544 4.320 0.001 0.000 0.257 61 A C 0.532 178.195 177.584 0.132 0.000 1.087 61 A CA -0.303 51.823 52.037 0.148 0.000 0.798 61 A CB 0.118 19.190 19.000 0.119 0.000 1.033 61 A HN 0.881 nan 8.150 nan 0.000 0.488 62 D N 0.945 121.397 120.400 0.087 0.000 2.149 62 D HA -0.163 4.477 4.640 0.001 0.000 0.198 62 D C 2.295 178.625 176.300 0.050 0.000 0.990 62 D CA 2.141 56.179 54.000 0.063 0.000 0.839 62 D CB -0.242 40.584 40.800 0.044 0.000 0.948 62 D HN 0.661 nan 8.370 nan 0.000 0.460 63 S N -0.170 115.561 115.700 0.052 0.000 2.442 63 S HA -0.123 4.348 4.470 0.001 0.000 0.236 63 S C 1.874 176.498 174.600 0.040 0.000 1.007 63 S CA 1.210 59.435 58.200 0.041 0.000 0.965 63 S CB -0.307 62.919 63.200 0.043 0.000 0.773 63 S HN 0.265 nan 8.310 nan 0.000 0.504 64 V N -2.184 117.763 119.914 0.055 0.000 3.477 64 V HA 0.392 4.513 4.120 0.001 0.000 0.297 64 V C 0.329 176.395 176.094 -0.046 0.000 1.433 64 V CA -0.370 61.947 62.300 0.028 0.000 1.052 64 V CB -0.811 31.062 31.823 0.082 0.000 0.895 64 V HN 0.316 nan 8.190 nan 0.000 0.438 65 Q N 2.043 121.828 119.800 -0.024 0.000 2.269 65 Q HA 0.410 4.750 4.340 0.001 0.000 0.300 65 Q C 1.352 177.273 176.000 -0.132 0.000 1.070 65 Q CA 1.897 57.644 55.803 -0.093 0.000 0.957 65 Q CB 0.161 28.893 28.738 -0.009 0.000 1.131 65 Q HN 1.251 nan 8.270 nan 0.000 0.377 66 G N 4.011 112.678 108.800 -0.222 0.000 2.225 66 G HA2 -0.320 3.641 3.960 0.001 0.000 0.254 66 G HA3 -0.320 3.641 3.960 0.001 0.000 0.254 66 G C 0.881 175.692 174.900 -0.148 0.000 0.988 66 G CA 0.500 45.505 45.100 -0.158 0.000 0.625 66 G HN 0.639 nan 8.290 nan 0.000 0.527 67 R N -0.856 119.548 120.500 -0.160 0.000 2.225 67 R HA 0.432 4.773 4.340 0.001 0.000 0.194 67 R C 0.893 177.107 176.300 -0.145 0.000 0.949 67 R CA 0.204 56.230 56.100 -0.123 0.000 1.088 67 R CB 0.306 30.556 30.300 -0.083 0.000 1.106 67 R HN 0.356 nan 8.270 nan 0.000 0.566 68 L N 1.244 122.357 121.223 -0.184 0.000 2.331 68 L HA 0.465 4.806 4.340 0.001 0.000 0.275 68 L C -0.485 176.257 176.870 -0.213 0.000 1.022 68 L CA -0.477 54.273 54.840 -0.149 0.000 0.812 68 L CB 2.059 44.090 42.059 -0.047 0.000 1.257 68 L HN -0.073 nan 8.230 nan 0.000 0.435 69 T N 3.115 117.640 114.554 -0.049 0.000 2.879 69 T HA 0.454 4.805 4.350 0.001 0.000 0.290 69 T C -0.572 174.260 174.700 0.221 0.000 0.993 69 T CA -0.294 61.859 62.100 0.088 0.000 0.975 69 T CB 1.967 70.848 68.868 0.022 0.000 0.981 69 T HN 0.409 nan 8.240 nan 0.000 0.439 70 I N 3.687 124.503 120.570 0.410 0.000 2.392 70 I HA 0.682 4.853 4.170 0.001 0.000 0.295 70 I C -0.234 176.052 176.117 0.281 0.000 0.985 70 I CA -0.047 61.453 61.300 0.334 0.000 1.221 70 I CB 0.756 38.957 38.000 0.336 0.000 1.366 70 I HN 0.780 nan 8.210 nan 0.000 0.467 71 S N 7.181 123.061 115.700 0.299 0.000 2.579 71 S HA 0.656 5.126 4.470 0.001 0.000 0.272 71 S C -1.295 173.476 174.600 0.286 0.000 1.141 71 S CA -0.873 57.485 58.200 0.263 0.000 0.843 71 S CB 2.005 65.347 63.200 0.236 0.000 1.122 71 S HN 0.621 nan 8.310 nan 0.000 0.468 72 L N 1.077 122.428 121.223 0.213 0.000 2.372 72 L HA 0.715 5.056 4.340 0.001 0.000 0.273 72 L C -0.263 176.704 176.870 0.161 0.000 0.989 72 L CA 0.303 55.238 54.840 0.157 0.000 0.841 72 L CB 1.115 43.234 42.059 0.099 0.000 1.225 72 L HN 1.015 nan 8.230 nan 0.000 0.414 73 D N 3.220 123.731 120.400 0.184 0.000 2.767 73 D HA 0.487 5.128 4.640 0.001 0.000 0.241 73 D C 0.584 176.940 176.300 0.095 0.000 1.187 73 D CA 0.478 54.589 54.000 0.184 0.000 0.999 73 D CB -0.530 nan 40.800 nan 0.000 1.042 73 D HN 0.993 nan 8.370 nan 0.000 0.510 78 T N 1.040 115.533 114.554 -0.102 0.000 2.916 78 T HA 0.703 5.054 4.350 0.001 0.000 0.298 78 T C -0.970 173.496 174.700 -0.390 0.000 1.031 78 T CA -0.471 61.465 62.100 -0.273 0.000 0.993 78 T CB 1.765 70.401 68.868 -0.387 0.000 1.045 78 T HN 0.620 nan 8.240 nan 0.000 0.454 79 L N 3.678 124.696 121.223 -0.341 0.000 2.295 79 L HA 0.672 5.012 4.340 0.001 0.000 0.285 79 L C -1.650 175.180 176.870 -0.066 0.000 1.035 79 L CA -0.403 54.355 54.840 -0.136 0.000 0.806 79 L CB 0.421 42.434 42.059 -0.078 0.000 1.214 79 L HN 0.603 nan 8.230 nan 0.000 0.426 80 Y N 4.751 125.258 120.300 0.346 0.000 2.509 80 Y HA 0.684 5.234 4.550 0.001 0.000 0.341 80 Y C -0.719 175.263 175.900 0.136 0.000 1.038 80 Y CA -0.924 57.320 58.100 0.240 0.000 1.089 80 Y CB 1.888 40.409 38.460 0.101 0.000 1.241 80 Y HN 0.442 nan 8.280 nan 0.000 0.468 81 L N 2.913 124.087 121.223 -0.081 0.000 2.485 81 L HA 0.439 4.779 4.340 0.001 0.000 0.260 81 L C -1.073 175.620 176.870 -0.295 0.000 0.998 81 L CA -0.673 53.905 54.840 -0.436 0.000 0.883 81 L CB 1.165 42.394 42.059 -1.383 0.000 1.196 81 L HN 0.636 nan 8.230 nan 0.000 0.443 82 Q N 4.503 124.219 119.800 -0.140 0.000 2.295 82 Q HA 0.482 4.822 4.340 0.001 0.000 0.259 82 Q C -1.142 174.760 176.000 -0.163 0.000 0.976 82 Q CA 0.610 56.331 55.803 -0.136 0.000 0.923 82 Q CB 0.854 29.538 28.738 -0.090 0.000 1.185 82 Q HN 0.640 nan 8.270 nan 0.000 0.410 83 M N 4.412 123.898 119.600 -0.190 0.000 2.036 83 M HA 0.419 4.900 4.480 0.001 0.000 0.337 83 M C -0.760 175.457 176.300 -0.137 0.000 1.012 83 M CA -0.592 54.598 55.300 -0.183 0.000 0.962 83 M CB 0.958 33.404 32.600 -0.256 0.000 1.423 83 M HN 0.438 nan 8.290 nan 0.000 0.405 84 N N 0.791 119.424 118.700 -0.112 0.000 2.472 84 N HA 0.348 5.089 4.740 0.001 0.000 0.289 84 N C -0.083 175.381 175.510 -0.077 0.000 1.156 84 N CA -0.224 52.772 53.050 -0.090 0.000 0.940 84 N CB 1.677 40.115 38.487 -0.082 0.000 1.200 84 N HN 0.615 nan 8.380 nan 0.000 0.511 85 S N -0.054 115.607 115.700 -0.064 0.000 3.550 85 S HA -0.182 4.289 4.470 0.001 0.000 0.372 85 S C 0.330 174.901 174.600 -0.049 0.000 0.966 85 S CA 0.112 58.282 58.200 -0.051 0.000 1.229 85 S CB -1.556 61.616 63.200 -0.046 0.000 0.917 85 S HN 0.391 nan 8.310 nan 0.000 0.496 86 L N 0.845 122.034 121.223 -0.056 0.000 2.543 86 L HA 0.057 4.397 4.340 0.001 0.000 0.285 86 L C 0.875 177.728 176.870 -0.029 0.000 1.236 86 L CA 0.542 55.352 54.840 -0.050 0.000 0.871 86 L CB 0.241 42.261 42.059 -0.065 0.000 1.121 86 L HN 0.182 nan 8.230 nan 0.000 0.501 87 K N 3.512 123.903 120.400 -0.014 0.000 2.281 87 K HA 0.366 4.686 4.320 0.001 0.000 0.242 87 K C -1.853 174.751 176.600 0.006 0.000 0.971 87 K CA -2.084 54.201 56.287 -0.004 0.000 0.834 87 K CB 1.192 33.692 32.500 0.001 0.000 1.181 87 K HN 0.066 nan 8.250 nan 0.000 0.435 88 P HA -0.168 nan 4.420 nan 0.000 0.218 88 P C 1.128 178.442 177.300 0.022 0.000 1.148 88 P CA 1.726 64.833 63.100 0.011 0.000 0.822 88 P CB 0.305 32.009 31.700 0.007 0.000 0.784 89 E N -0.026 120.187 120.200 0.023 0.000 2.409 89 E HA -0.181 4.170 4.350 0.001 0.000 0.198 89 E C 1.409 178.040 176.600 0.052 0.000 1.024 89 E CA 1.169 57.587 56.400 0.030 0.000 0.861 89 E CB -1.410 28.304 29.700 0.023 0.000 0.788 89 E HN 0.328 nan 8.360 nan 0.000 0.521 90 D N 0.295 120.735 120.400 0.068 0.000 2.355 90 D HA -0.011 4.630 4.640 0.001 0.000 0.218 90 D C 0.161 176.573 176.300 0.187 0.000 1.004 90 D CA 0.484 54.565 54.000 0.136 0.000 0.880 90 D CB -0.036 40.827 40.800 0.105 0.000 0.911 90 D HN 0.272 nan 8.370 nan 0.000 0.528 91 T N 1.574 116.193 114.554 0.108 0.000 2.829 91 T HA 0.412 4.762 4.350 0.001 0.000 0.293 91 T C 0.317 175.081 174.700 0.107 0.000 0.970 91 T CA 0.118 62.281 62.100 0.105 0.000 1.168 91 T CB 0.702 69.603 68.868 0.055 0.000 0.911 91 T HN 0.201 nan 8.240 nan 0.000 0.535 92 A N 4.146 127.058 122.820 0.153 0.000 2.402 92 A HA 0.546 4.866 4.320 0.001 0.000 0.295 92 A C -1.400 176.249 177.584 0.109 0.000 1.001 92 A CA -0.932 51.146 52.037 0.068 0.000 0.592 92 A CB 0.698 19.658 19.000 -0.067 0.000 1.404 92 A HN 0.532 nan 8.150 nan 0.000 0.493 93 M N 0.895 120.509 119.600 0.023 0.000 2.188 93 M HA 0.444 4.925 4.480 0.001 0.000 0.357 93 M C -1.488 174.715 176.300 -0.161 0.000 1.204 93 M CA 0.140 55.426 55.300 -0.023 0.000 1.095 93 M CB 0.180 32.780 32.600 -0.000 0.000 1.604 93 M HN 0.598 nan 8.290 nan 0.000 0.464 94 Y N 2.869 122.998 120.300 -0.285 0.000 2.360 94 Y HA 0.501 5.052 4.550 0.001 0.000 0.337 94 Y C -0.814 174.840 175.900 -0.411 0.000 1.039 94 Y CA -0.380 57.610 58.100 -0.184 0.000 1.109 94 Y CB 1.265 39.687 38.460 -0.064 0.000 1.201 94 Y HN 0.473 nan 8.280 nan 0.000 0.458 95 Y N 0.973 121.164 120.300 -0.181 0.000 2.512 95 Y HA 0.515 5.066 4.550 0.001 0.000 0.348 95 Y C -0.260 175.271 175.900 -0.616 0.000 0.990 95 Y CA -1.377 56.444 58.100 -0.464 0.000 1.033 95 Y CB 1.619 39.425 38.460 -1.089 0.000 1.259 95 Y HN 0.729 nan 8.280 nan 0.000 0.461 96 c N 1.808 120.076 118.600 -0.554 0.000 2.358 96 c HA 0.988 5.558 4.570 0.001 0.000 0.342 96 c C -0.058 173.760 174.090 -0.454 0.000 1.234 96 c CA -0.183 55.527 56.329 -1.033 0.000 1.969 96 c CB -0.472 41.122 42.510 -1.526 0.000 2.346 96 c HN 0.967 nan 8.230 nan 0.000 0.525 97 A N 3.364 125.929 122.820 -0.424 0.000 2.435 97 A HA 1.045 5.366 4.320 0.001 0.000 0.296 97 A C -0.412 177.166 177.584 -0.009 0.000 1.147 97 A CA -0.084 51.911 52.037 -0.070 0.000 0.775 97 A CB 1.504 20.494 19.000 -0.016 0.000 1.340 97 A HN 2.440 nan 8.150 nan 0.000 0.427 98 A N 0.445 123.469 122.820 0.340 0.000 2.587 98 A HA 0.748 5.069 4.320 0.001 0.000 0.293 98 A C -1.231 176.703 177.584 0.583 0.000 1.087 98 A CA -0.187 52.093 52.037 0.406 0.000 0.692 98 A CB 1.230 20.316 19.000 0.143 0.000 1.291 98 A HN 1.076 nan 8.150 nan 0.000 0.407 99 D N -0.275 120.365 120.400 0.399 0.000 2.588 99 D HA 0.663 5.303 4.640 0.001 0.000 0.268 99 D C -0.132 176.290 176.300 0.203 0.000 1.176 99 D CA -0.379 53.799 54.000 0.296 0.000 1.080 99 D CB 1.009 41.825 40.800 0.026 0.000 1.186 99 D HN 0.410 nan 8.370 nan 0.000 0.619 100 T N -1.496 113.193 114.554 0.225 0.000 2.824 100 T HA 0.369 4.719 4.350 0.001 0.000 0.280 100 T C 0.947 175.722 174.700 0.125 0.000 0.995 100 T CA -0.267 61.936 62.100 0.172 0.000 1.009 100 T CB 0.638 69.707 68.868 0.334 0.000 0.955 100 T HN 0.410 nan 8.240 nan 0.000 0.452 101 S N 2.168 117.900 115.700 0.053 0.000 2.607 101 S HA -0.046 4.425 4.470 0.001 0.000 0.224 101 S C 1.850 176.476 174.600 0.042 0.000 0.969 101 S CA 0.712 58.937 58.200 0.041 0.000 0.927 101 S CB -0.716 62.489 63.200 0.008 0.000 0.772 101 S HN 0.898 nan 8.310 nan 0.000 0.533 102 T N -3.072 111.510 114.554 0.048 0.000 3.113 102 T HA 0.105 4.455 4.350 0.001 0.000 0.263 102 T C -0.108 174.462 174.700 -0.217 0.000 1.143 102 T CA -0.118 61.938 62.100 -0.074 0.000 1.090 102 T CB -0.521 68.300 68.868 -0.077 0.000 0.922 102 T HN 0.556 nan 8.240 nan 0.000 0.521 103 W N 0.729 122.033 121.300 0.007 0.000 2.656 103 W HA 0.574 5.235 4.660 0.001 0.000 0.327 103 W C -0.681 175.837 176.519 -0.003 0.000 1.041 103 W CA -1.850 55.495 57.345 -0.000 0.000 1.229 103 W CB 1.010 30.448 29.460 -0.036 0.000 1.397 103 W HN 0.028 nan 8.180 nan 0.000 0.479 104 Y N 4.429 124.812 120.300 0.138 0.000 2.425 104 Y HA 0.416 4.966 4.550 0.001 0.000 0.331 104 Y C -0.048 175.839 175.900 -0.022 0.000 1.157 104 Y CA -0.010 58.110 58.100 0.033 0.000 1.372 104 Y CB 0.560 39.022 38.460 0.003 0.000 1.253 104 Y HN 0.230 nan 8.280 nan 0.000 0.536 105 R N 4.343 124.247 120.500 -0.994 0.000 2.500 105 R HA 0.235 4.576 4.340 0.001 0.000 0.299 105 R C 0.486 176.092 176.300 -1.157 0.000 1.038 105 R CA -0.011 55.527 56.100 -0.936 0.000 0.903 105 R CB 1.465 31.445 30.300 -0.533 0.000 1.177 105 R HN 1.041 nan 8.270 nan 0.000 0.455 106 G N 1.873 109.986 108.800 -1.144 0.000 2.744 106 G HA2 -0.034 3.927 3.960 0.001 0.000 0.211 106 G HA3 -0.034 3.927 3.960 0.001 0.000 0.211 106 G C -0.043 174.763 174.900 -0.157 0.000 1.143 106 G CA 0.917 45.728 45.100 -0.483 0.000 0.788 106 G HN 0.578 nan 8.290 nan 0.000 0.534 107 Y N -3.242 116.947 120.300 -0.185 0.000 2.750 107 Y HA 0.677 5.227 4.550 0.001 0.000 0.335 107 Y C -0.889 174.942 175.900 -0.114 0.000 1.252 107 Y CA -2.531 55.509 58.100 -0.100 0.000 1.064 107 Y CB 0.300 38.726 38.460 -0.055 0.000 1.321 107 Y HN -0.063 nan 8.280 nan 0.000 0.451 108 c N 0.299 119.014 118.600 0.192 0.000 2.779 108 c HA 1.024 5.595 4.570 0.001 0.000 0.314 108 c C 0.498 174.725 174.090 0.229 0.000 1.231 108 c CA -0.186 56.212 56.329 0.114 0.000 1.652 108 c CB 1.467 44.035 42.510 0.097 0.000 2.198 108 c HN 1.227 nan 8.230 nan 0.000 0.483 109 G N -0.216 108.743 108.800 0.265 0.000 2.680 109 G HA2 0.570 4.531 3.960 0.001 0.000 0.290 109 G HA3 0.570 4.531 3.960 0.001 0.000 0.290 109 G C 0.500 175.620 174.900 0.367 0.000 1.355 109 G CA 0.369 45.676 45.100 0.344 0.000 0.903 109 G HN 0.813 nan 8.290 nan 0.000 0.474 110 T N -1.839 112.860 114.554 0.242 0.000 3.067 110 T HA 0.022 4.373 4.350 0.001 0.000 0.261 110 T C 1.024 175.817 174.700 0.155 0.000 1.110 110 T CA -0.028 62.213 62.100 0.234 0.000 1.113 110 T CB -0.168 68.778 68.868 0.130 0.000 0.917 110 T HN 0.376 nan 8.240 nan 0.000 0.499 111 N N 3.416 122.038 118.700 -0.131 0.000 2.315 111 N HA 0.014 4.754 4.740 0.001 0.000 0.270 111 N C -1.881 173.522 175.510 -0.179 0.000 1.329 111 N CA -1.241 51.553 53.050 -0.427 0.000 0.860 111 N CB 1.323 39.049 38.487 -1.269 0.000 1.095 111 N HN 0.103 nan 8.380 nan 0.000 0.487 112 P HA -0.078 nan 4.420 nan 0.000 0.219 112 P C 0.431 177.697 177.300 -0.057 0.000 1.146 112 P CA 1.018 64.031 63.100 -0.144 0.000 0.808 112 P CB 0.250 31.609 31.700 -0.569 0.000 0.779 113 N N -1.874 116.724 118.700 -0.170 0.000 2.521 113 N HA -0.070 4.670 4.740 0.001 0.000 0.188 113 N C 0.516 176.085 175.510 0.099 0.000 1.146 113 N CA 0.707 53.713 53.050 -0.074 0.000 0.893 113 N CB -0.282 38.136 38.487 -0.115 0.000 0.975 113 N HN 0.271 nan 8.380 nan 0.000 0.451 114 Y N -0.556 119.694 120.300 -0.083 0.000 2.457 114 Y HA 0.268 4.819 4.550 0.001 0.000 0.263 114 Y C -0.171 175.402 175.900 -0.545 0.000 1.164 114 Y CA -0.853 57.035 58.100 -0.352 0.000 1.274 114 Y CB -0.376 37.776 38.460 -0.514 0.000 1.097 114 Y HN -0.171 nan 8.280 nan 0.000 0.523 115 F N -1.538 118.521 119.950 0.183 0.000 2.507 115 F HA 0.373 4.901 4.527 0.001 0.000 0.328 115 F C 1.039 176.999 175.800 0.267 0.000 1.136 115 F CA -0.613 57.525 58.000 0.230 0.000 0.930 115 F CB 1.798 40.958 39.000 0.266 0.000 1.166 115 F HN -0.382 nan 8.300 nan 0.000 0.436 116 S N 1.221 117.123 115.700 0.336 0.000 2.556 116 S HA 0.167 4.637 4.470 0.001 0.000 0.216 116 S C -0.606 173.820 174.600 -0.290 0.000 0.970 116 S CA 0.143 58.356 58.200 0.021 0.000 0.912 116 S CB -0.188 62.865 63.200 -0.245 0.000 0.790 116 S HN 0.419 nan 8.310 nan 0.000 0.504 117 Y N 0.677 121.134 120.300 0.261 0.000 2.446 117 Y HA 0.611 5.162 4.550 0.001 0.000 0.345 117 Y C -0.449 175.658 175.900 0.346 0.000 0.984 117 Y CA -1.604 56.554 58.100 0.096 0.000 1.058 117 Y CB 1.158 39.659 38.460 0.068 0.000 1.220 117 Y HN 0.330 nan 8.280 nan 0.000 0.455 118 W N 0.251 121.671 121.300 0.200 0.000 2.982 118 W HA 0.773 5.434 4.660 0.001 0.000 0.344 118 W C -0.935 175.643 176.519 0.098 0.000 1.215 118 W CA -1.473 55.944 57.345 0.120 0.000 1.182 118 W CB 0.446 30.013 29.460 0.180 0.000 1.437 118 W HN 0.746 nan 8.180 nan 0.000 0.570 119 G N -0.580 108.435 108.800 0.358 0.000 3.211 119 G HA2 0.603 4.564 3.960 0.001 0.000 0.167 119 G HA3 0.603 4.564 3.960 0.001 0.000 0.167 119 G C -0.699 174.435 174.900 0.390 0.000 1.212 119 G CA -0.135 45.110 45.100 0.242 0.000 0.928 119 G HN 1.015 nan 8.290 nan 0.000 0.607 120 Q N -0.944 119.000 119.800 0.239 0.000 2.352 120 Q HA 0.558 4.899 4.340 0.001 0.000 0.260 120 Q C 0.544 176.621 176.000 0.128 0.000 0.976 120 Q CA 0.031 55.970 55.803 0.227 0.000 0.881 120 Q CB 0.486 29.295 28.738 0.118 0.000 1.235 120 Q HN 1.421 nan 8.270 nan 0.000 0.419 121 G N -0.075 108.688 108.800 -0.061 0.000 2.511 121 G HA2 0.581 4.542 3.960 0.001 0.000 0.316 121 G HA3 0.581 4.542 3.960 0.001 0.000 0.316 121 G C -0.352 174.378 174.900 -0.283 0.000 1.210 121 G CA 0.242 44.961 45.100 -0.635 0.000 0.969 121 G HN 0.862 nan 8.290 nan 0.000 0.492 122 T N -0.874 113.532 114.554 -0.246 0.000 2.848 122 T HA 0.447 4.798 4.350 0.001 0.000 0.285 122 T C -0.568 174.101 174.700 -0.051 0.000 0.995 122 T CA -0.473 61.572 62.100 -0.091 0.000 0.970 122 T CB 1.684 70.530 68.868 -0.037 0.000 0.976 122 T HN 0.525 nan 8.240 nan 0.000 0.441 123 Q N 3.065 122.849 119.800 -0.027 0.000 2.286 123 Q HA 0.531 4.871 4.340 0.001 0.000 0.257 123 Q C -1.312 174.695 176.000 0.011 0.000 0.941 123 Q CA -0.151 55.661 55.803 0.015 0.000 0.912 123 Q CB 0.876 29.620 28.738 0.010 0.000 1.192 123 Q HN 0.494 nan 8.270 nan 0.000 0.410 124 V N 4.591 124.543 119.914 0.063 0.000 2.407 124 V HA 0.464 4.585 4.120 0.001 0.000 0.291 124 V C -0.692 175.426 176.094 0.040 0.000 1.018 124 V CA -0.601 61.699 62.300 0.001 0.000 0.842 124 V CB 1.895 33.662 31.823 -0.094 0.000 0.996 124 V HN 0.889 nan 8.190 nan 0.000 0.426 125 T N 4.667 119.224 114.554 0.004 0.000 2.792 125 T HA 0.645 4.996 4.350 0.001 0.000 0.280 125 T C -0.544 174.154 174.700 -0.004 0.000 0.990 125 T CA -0.420 61.687 62.100 0.012 0.000 0.960 125 T CB 1.690 70.563 68.868 0.008 0.000 0.939 125 T HN 0.311 nan 8.240 nan 0.000 0.439 126 V N 2.512 122.428 119.914 0.004 0.000 2.483 126 V HA 0.822 4.943 4.120 0.001 0.000 0.297 126 V C 0.382 176.475 176.094 -0.001 0.000 1.027 126 V CA -0.664 61.632 62.300 -0.006 0.000 0.855 126 V CB 1.122 32.941 31.823 -0.007 0.000 0.995 126 V HN 1.146 nan 8.190 nan 0.000 0.424 127 S N 0.000 115.697 115.700 -0.006 0.000 2.498 127 S HA 0.000 4.471 4.470 0.001 0.000 0.327 127 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 127 S CB 0.000 nan 63.200 nan 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517