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 3d1a_1_D DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TGFWGKVKVD EVGAEALGRL LVVYPWTQRF FEHFGDLSSA DATA SEQUENCE DAVMNNAKVK AHGKKVLDSF SNGMKHLDDL KGTFAQLSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARHHGSE FTPLLQAEFQ KVVAGVANAL AHRYH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.283 176.300 -0.029 0.000 1.140 2 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 2 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 3 L N 1.165 122.364 121.223 -0.040 0.000 2.416 3 L HA 0.495 4.835 4.340 0.001 0.000 0.263 3 L C 0.741 177.587 176.870 -0.039 0.000 1.065 3 L CA -0.634 54.177 54.840 -0.048 0.000 0.798 3 L CB 1.232 43.247 42.059 -0.073 0.000 1.267 3 L HN 0.598 nan 8.230 nan 0.000 0.467 4 T N -2.405 112.126 114.554 -0.039 0.000 2.849 4 T HA 0.313 4.664 4.350 0.001 0.000 0.284 4 T C 1.031 175.711 174.700 -0.033 0.000 1.004 4 T CA -0.162 61.919 62.100 -0.031 0.000 1.021 4 T CB 1.375 70.227 68.868 -0.027 0.000 1.013 4 T HN 0.652 nan 8.240 nan 0.000 0.527 5 A N 0.476 123.281 122.820 -0.025 0.000 2.186 5 A HA -0.067 4.253 4.320 0.001 0.000 0.219 5 A C 2.159 179.730 177.584 -0.021 0.000 1.159 5 A CA 1.571 53.594 52.037 -0.023 0.000 0.680 5 A CB -0.951 18.039 19.000 -0.017 0.000 0.787 5 A HN 1.015 nan 8.150 nan 0.000 0.467 6 E N -0.682 119.504 120.200 -0.023 0.000 2.201 6 E HA -0.038 4.313 4.350 0.001 0.000 0.193 6 E C 1.513 178.095 176.600 -0.030 0.000 0.957 6 E CA 0.500 56.888 56.400 -0.020 0.000 0.858 6 E CB -0.393 29.297 29.700 -0.015 0.000 0.816 6 E HN 0.628 nan 8.360 nan 0.000 0.475 7 E N 1.886 122.059 120.200 -0.044 0.000 2.023 7 E HA -0.189 4.162 4.350 0.001 0.000 0.196 7 E C 2.036 178.584 176.600 -0.086 0.000 1.003 7 E CA 1.541 57.900 56.400 -0.068 0.000 0.809 7 E CB -0.070 29.585 29.700 -0.075 0.000 0.755 7 E HN 0.163 nan 8.360 nan 0.000 0.449 8 K N 0.424 120.777 120.400 -0.078 0.000 2.077 8 K HA -0.273 4.047 4.320 0.001 0.000 0.213 8 K C 2.192 178.762 176.600 -0.050 0.000 1.051 8 K CA 1.530 57.771 56.287 -0.077 0.000 0.929 8 K CB -0.301 32.166 32.500 -0.056 0.000 0.715 8 K HN 0.126 nan 8.250 nan 0.000 0.451 9 A N 1.165 123.969 122.820 -0.026 0.000 1.877 9 A HA -0.127 4.194 4.320 0.001 0.000 0.216 9 A C 2.368 179.967 177.584 0.025 0.000 1.186 9 A CA 1.888 53.928 52.037 0.004 0.000 0.620 9 A CB -0.771 18.232 19.000 0.006 0.000 0.822 9 A HN 0.377 nan 8.150 nan 0.000 0.443 10 A N -0.797 122.026 122.820 0.005 0.000 1.940 10 A HA -0.017 4.304 4.320 0.001 0.000 0.219 10 A C 2.262 179.887 177.584 0.068 0.000 1.176 10 A CA 1.917 53.972 52.037 0.030 0.000 0.631 10 A CB -0.803 18.189 19.000 -0.013 0.000 0.814 10 A HN 0.374 nan 8.150 nan 0.000 0.446 11 V N -0.787 119.104 119.914 -0.039 0.000 2.302 11 V HA -0.169 3.952 4.120 0.001 0.000 0.243 11 V C 2.746 178.951 176.094 0.184 0.000 1.036 11 V CA 2.383 64.609 62.300 -0.123 0.000 1.020 11 V CB -0.987 30.569 31.823 -0.446 0.000 0.657 11 V HN 0.595 nan 8.190 nan 0.000 0.453 12 T N 0.283 114.903 114.554 0.110 0.000 2.759 12 T HA -0.158 4.193 4.350 0.001 0.000 0.269 12 T C 1.830 176.668 174.700 0.229 0.000 1.042 12 T CA 1.564 63.766 62.100 0.169 0.000 1.140 12 T CB -0.652 68.262 68.868 0.076 0.000 0.864 12 T HN 0.622 nan 8.240 nan 0.000 0.455 13 G N 0.274 109.192 108.800 0.197 0.000 2.418 13 G HA2 -0.170 3.791 3.960 0.001 0.000 0.217 13 G HA3 -0.170 3.791 3.960 0.001 0.000 0.217 13 G C 1.334 176.385 174.900 0.252 0.000 1.158 13 G CA 0.389 45.601 45.100 0.187 0.000 0.771 13 G HN 0.485 nan 8.290 nan 0.000 0.545 14 F N -0.182 119.908 119.950 0.232 0.000 2.128 14 F HA 0.093 4.621 4.527 0.001 0.000 0.295 14 F C 2.358 178.304 175.800 0.243 0.000 1.100 14 F CA 1.150 59.304 58.000 0.256 0.000 1.260 14 F CB -0.226 39.032 39.000 0.429 0.000 1.009 14 F HN 0.216 nan 8.300 nan 0.000 0.476 15 W N 1.520 122.997 121.300 0.295 0.000 2.342 15 W HA -0.164 4.496 4.660 0.001 0.000 0.297 15 W C 2.181 178.687 176.519 -0.021 0.000 1.213 15 W CA 1.566 58.997 57.345 0.143 0.000 1.251 15 W CB -0.923 28.708 29.460 0.285 0.000 1.136 15 W HN 0.199 nan 8.180 nan 0.000 0.526 16 G N 0.631 109.515 108.800 0.140 0.000 2.516 16 G HA2 -0.294 3.667 3.960 0.001 0.000 0.221 16 G HA3 -0.294 3.667 3.960 0.001 0.000 0.221 16 G C 1.452 176.279 174.900 -0.121 0.000 1.107 16 G CA 0.856 45.968 45.100 0.019 0.000 0.747 16 G HN 0.310 nan 8.290 nan 0.000 0.567 17 K N -0.547 119.706 120.400 -0.244 0.000 2.354 17 K HA 0.229 4.549 4.320 0.001 0.000 0.194 17 K C 0.253 176.669 176.600 -0.308 0.000 1.038 17 K CA -0.311 55.815 56.287 -0.269 0.000 1.052 17 K CB 1.049 33.363 32.500 -0.310 0.000 0.861 17 K HN 0.128 nan 8.250 nan 0.000 0.535 18 V N 2.505 122.101 119.914 -0.529 0.000 2.614 18 V HA 0.046 4.167 4.120 0.001 0.000 0.291 18 V C 0.243 176.038 176.094 -0.498 0.000 1.049 18 V CA -0.142 61.791 62.300 -0.613 0.000 1.038 18 V CB 1.029 32.140 31.823 -1.187 0.000 0.980 18 V HN 0.105 nan 8.190 nan 0.000 0.481 19 K N 3.553 123.706 120.400 -0.411 0.000 2.290 19 K HA 0.210 4.530 4.320 0.001 0.000 0.250 19 K C 1.055 177.465 176.600 -0.317 0.000 1.092 19 K CA -0.232 55.858 56.287 -0.328 0.000 1.006 19 K CB 1.121 33.436 32.500 -0.309 0.000 1.549 19 K HN 0.694 nan 8.250 nan 0.000 0.436 20 V N -0.361 119.383 119.914 -0.283 0.000 2.392 20 V HA -0.283 3.838 4.120 0.001 0.000 0.249 20 V C 1.278 177.319 176.094 -0.088 0.000 1.059 20 V CA 1.791 63.978 62.300 -0.190 0.000 1.051 20 V CB -0.127 31.677 31.823 -0.032 0.000 0.658 20 V HN 0.492 nan 8.190 nan 0.000 0.455 21 D N 0.482 120.837 120.400 -0.075 0.000 2.097 21 D HA -0.144 4.496 4.640 0.001 0.000 0.195 21 D C 2.292 178.560 176.300 -0.054 0.000 0.989 21 D CA 2.079 56.056 54.000 -0.039 0.000 0.827 21 D CB -0.225 40.554 40.800 -0.036 0.000 0.966 21 D HN 0.704 nan 8.370 nan 0.000 0.456 22 E N -0.155 119.981 120.200 -0.108 0.000 2.158 22 E HA -0.059 4.292 4.350 0.001 0.000 0.191 22 E C 2.241 178.792 176.600 -0.083 0.000 0.982 22 E CA 0.217 56.552 56.400 -0.109 0.000 0.823 22 E CB 0.281 29.882 29.700 -0.165 0.000 0.766 22 E HN 0.047 nan 8.360 nan 0.000 0.468 23 V N 0.789 120.616 119.914 -0.145 0.000 2.343 23 V HA -0.207 3.914 4.120 0.001 0.000 0.247 23 V C 2.306 178.393 176.094 -0.012 0.000 1.051 23 V CA 1.970 64.243 62.300 -0.045 0.000 1.036 23 V CB -0.991 30.746 31.823 -0.143 0.000 0.654 23 V HN 0.398 nan 8.190 nan 0.000 0.451 24 G N -0.195 108.595 108.800 -0.016 0.000 2.433 24 G HA2 -0.222 3.739 3.960 0.001 0.000 0.216 24 G HA3 -0.222 3.739 3.960 0.001 0.000 0.216 24 G C 1.800 176.713 174.900 0.021 0.000 1.186 24 G CA 1.100 46.215 45.100 0.026 0.000 0.779 24 G HN 0.606 nan 8.290 nan 0.000 0.543 25 A N 0.445 123.272 122.820 0.011 0.000 1.908 25 A HA -0.084 4.237 4.320 0.001 0.000 0.218 25 A C 2.182 179.766 177.584 0.001 0.000 1.181 25 A CA 2.150 54.192 52.037 0.008 0.000 0.627 25 A CB -0.445 18.557 19.000 0.005 0.000 0.818 25 A HN 0.496 nan 8.150 nan 0.000 0.445 26 E N -0.545 119.662 120.200 0.012 0.000 2.051 26 E HA -0.019 4.332 4.350 0.001 0.000 0.189 26 E C 2.261 178.855 176.600 -0.009 0.000 0.979 26 E CA 0.755 57.160 56.400 0.007 0.000 0.803 26 E CB -0.208 29.521 29.700 0.048 0.000 0.761 26 E HN 0.528 nan 8.360 nan 0.000 0.451 27 A N 1.244 124.065 122.820 0.000 0.000 1.865 27 A HA -0.195 4.126 4.320 0.001 0.000 0.217 27 A C 2.142 179.731 177.584 0.008 0.000 1.191 27 A CA 1.321 53.358 52.037 -0.001 0.000 0.623 27 A CB -0.769 18.227 19.000 -0.006 0.000 0.826 27 A HN 0.354 nan 8.150 nan 0.000 0.444 28 L N 0.111 121.337 121.223 0.005 0.000 2.046 28 L HA -0.048 4.293 4.340 0.001 0.000 0.208 28 L C 2.446 179.265 176.870 -0.085 0.000 1.077 28 L CA 2.219 57.039 54.840 -0.033 0.000 0.747 28 L CB -1.126 40.902 42.059 -0.052 0.000 0.896 28 L HN 0.351 nan 8.230 nan 0.000 0.432 29 G N -0.756 108.002 108.800 -0.070 0.000 2.545 29 G HA2 -0.336 3.625 3.960 0.001 0.000 0.217 29 G HA3 -0.336 3.625 3.960 0.001 0.000 0.217 29 G C 1.759 176.619 174.900 -0.067 0.000 1.218 29 G CA 1.013 46.068 45.100 -0.074 0.000 0.787 29 G HN 0.381 nan 8.290 nan 0.000 0.571 30 R N -0.404 120.067 120.500 -0.049 0.000 2.105 30 R HA -0.050 4.290 4.340 0.001 0.000 0.239 30 R C 2.568 178.841 176.300 -0.045 0.000 1.135 30 R CA 1.230 57.298 56.100 -0.054 0.000 0.967 30 R CB -0.568 29.704 30.300 -0.046 0.000 0.861 30 R HN 0.386 nan 8.270 nan 0.000 0.442 31 L N 1.100 122.328 121.223 0.008 0.000 1.990 31 L HA -0.217 4.124 4.340 0.001 0.000 0.213 31 L C 1.905 178.773 176.870 -0.004 0.000 1.072 31 L CA 1.815 56.700 54.840 0.075 0.000 0.755 31 L CB -0.323 41.778 42.059 0.070 0.000 0.889 31 L HN 0.138 nan 8.230 nan 0.000 0.432 32 L N -1.743 119.446 121.223 -0.056 0.000 2.141 32 L HA -0.156 4.185 4.340 0.001 0.000 0.209 32 L C 2.282 179.099 176.870 -0.089 0.000 1.094 32 L CA 0.768 55.565 54.840 -0.073 0.000 0.763 32 L CB -0.579 41.417 42.059 -0.106 0.000 0.908 32 L HN 0.157 nan 8.230 nan 0.000 0.437 33 V N -1.267 118.586 119.914 -0.101 0.000 2.302 33 V HA -0.165 3.955 4.120 0.001 0.000 0.243 33 V C 2.283 178.274 176.094 -0.173 0.000 1.036 33 V CA 1.297 63.531 62.300 -0.111 0.000 1.020 33 V CB -0.146 31.619 31.823 -0.096 0.000 0.657 33 V HN 0.162 nan 8.190 nan 0.000 0.453 34 V N -1.540 118.216 119.914 -0.263 0.000 2.453 34 V HA -0.095 4.026 4.120 0.001 0.000 0.247 34 V C 0.713 176.382 176.094 -0.708 0.000 1.048 34 V CA 1.255 63.254 62.300 -0.501 0.000 1.049 34 V CB -0.542 30.876 31.823 -0.675 0.000 0.672 34 V HN 0.604 nan 8.190 nan 0.000 0.457 35 Y N -0.661 119.443 120.300 -0.328 0.000 2.863 35 Y HA 0.400 4.950 4.550 0.001 0.000 0.348 35 Y C -1.947 173.532 175.900 -0.701 0.000 1.028 35 Y CA -2.672 54.985 58.100 -0.737 0.000 1.213 35 Y CB 0.602 38.463 38.460 -0.997 0.000 1.120 35 Y HN 0.157 nan 8.280 nan 0.000 0.598 36 P HA -0.173 nan 4.420 nan 0.000 0.219 36 P C 1.298 178.627 177.300 0.048 0.000 1.146 36 P CA 1.553 64.621 63.100 -0.054 0.000 0.808 36 P CB -0.026 31.702 31.700 0.047 0.000 0.779 37 W N 0.268 121.649 121.300 0.135 0.000 2.421 37 W HA -0.139 4.521 4.660 0.000 0.000 0.270 37 W C 1.532 178.155 176.519 0.173 0.000 1.233 37 W CA 1.676 59.091 57.345 0.117 0.000 1.226 37 W CB -2.536 26.987 29.460 0.105 0.000 1.121 37 W HN -0.064 nan 8.180 nan 0.000 0.579 38 T N -1.657 112.881 114.554 -0.026 0.000 2.995 38 T HA -0.163 4.188 4.350 0.001 0.000 0.269 38 T C 1.574 176.486 174.700 0.353 0.000 1.091 38 T CA 1.480 63.723 62.100 0.239 0.000 1.128 38 T CB -0.641 68.262 68.868 0.059 0.000 0.891 38 T HN 0.448 nan 8.240 nan 0.000 0.492 39 Q N 0.735 120.657 119.800 0.204 0.000 2.181 39 Q HA -0.121 4.219 4.340 0.001 0.000 0.205 39 Q C 2.494 178.601 176.000 0.179 0.000 0.980 39 Q CA 1.351 57.280 55.803 0.210 0.000 0.862 39 Q CB -0.337 28.465 28.738 0.106 0.000 0.905 39 Q HN 0.560 nan 8.270 nan 0.000 0.429 40 R N 0.358 120.910 120.500 0.087 0.000 2.119 40 R HA -0.203 4.138 4.340 0.001 0.000 0.246 40 R C 1.575 177.780 176.300 -0.158 0.000 1.146 40 R CA 1.662 57.717 56.100 -0.075 0.000 0.962 40 R CB -0.230 29.942 30.300 -0.213 0.000 0.863 40 R HN 0.239 nan 8.270 nan 0.000 0.442 41 F N -0.972 118.926 119.950 -0.087 0.000 2.604 41 F HA -0.029 4.499 4.527 0.001 0.000 0.298 41 F C 0.643 176.146 175.800 -0.495 0.000 1.131 41 F CA 0.631 58.439 58.000 -0.319 0.000 1.457 41 F CB 0.218 38.885 39.000 -0.556 0.000 1.095 41 F HN -0.040 nan 8.300 nan 0.000 0.574 42 F N -0.787 119.214 119.950 0.085 0.000 2.841 42 F HA 0.240 4.768 4.527 0.001 0.000 0.358 42 F C 1.286 177.067 175.800 -0.031 0.000 1.261 42 F CA -0.803 57.052 58.000 -0.243 0.000 1.233 42 F CB -0.592 37.920 39.000 -0.813 0.000 1.008 42 F HN -0.078 nan 8.300 nan 0.000 0.507 43 E N 0.076 120.435 120.200 0.266 0.000 2.153 43 E HA -0.180 4.170 4.350 0.001 0.000 0.194 43 E C 1.515 178.282 176.600 0.277 0.000 0.988 43 E CA 1.176 57.720 56.400 0.240 0.000 0.811 43 E CB -0.229 29.586 29.700 0.193 0.000 0.746 43 E HN 0.596 nan 8.360 nan 0.000 0.466 44 H N -1.253 117.999 119.070 0.305 0.000 2.572 44 H HA 0.036 4.593 4.556 0.001 0.000 0.278 44 H C 0.692 176.105 175.328 0.141 0.000 1.050 44 H CA 0.191 56.352 56.048 0.188 0.000 1.168 44 H CB -0.671 29.151 29.762 0.100 0.000 1.316 44 H HN 0.184 nan 8.280 nan 0.000 0.610 45 F N 1.061 120.939 119.950 -0.120 0.000 2.695 45 F HA 0.331 4.859 4.527 0.002 0.000 0.303 45 F C 1.634 177.424 175.800 -0.016 0.000 1.091 45 F CA 0.455 58.405 58.000 -0.083 0.000 1.300 45 F CB 0.893 39.823 39.000 -0.116 0.000 1.071 45 F HN 0.544 nan 8.300 nan 0.000 0.578 46 G N 0.203 109.097 108.800 0.157 0.000 2.512 46 G HA2 -0.233 3.728 3.960 0.001 0.000 0.210 46 G HA3 -0.233 3.728 3.960 0.001 0.000 0.210 46 G C -1.015 173.941 174.900 0.094 0.000 1.295 46 G CA -0.729 44.432 45.100 0.102 0.000 0.934 46 G HN 0.047 nan 8.290 nan 0.000 0.554 47 D N 0.513 120.953 120.400 0.066 0.000 2.531 47 D HA 0.245 4.886 4.640 0.001 0.000 0.239 47 D C 1.130 177.459 176.300 0.048 0.000 1.144 47 D CA 0.599 54.630 54.000 0.050 0.000 0.869 47 D CB 0.270 41.092 40.800 0.036 0.000 1.160 47 D HN 0.484 nan 8.370 nan 0.000 0.484 48 L N 2.772 124.020 121.223 0.041 0.000 3.431 48 L HA 0.038 4.379 4.340 0.001 0.000 0.316 48 L C 1.514 178.394 176.870 0.016 0.000 1.305 48 L CA -0.145 54.710 54.840 0.024 0.000 0.995 48 L CB 0.376 42.451 42.059 0.027 0.000 1.411 48 L HN 0.301 nan 8.230 nan 0.000 0.610 49 S N -1.640 114.071 115.700 0.018 0.000 2.603 49 S HA 0.130 4.601 4.470 0.001 0.000 0.220 49 S C 0.705 175.310 174.600 0.007 0.000 0.967 49 S CA 0.160 58.370 58.200 0.016 0.000 0.920 49 S CB -0.028 63.183 63.200 0.019 0.000 0.773 49 S HN 0.428 nan 8.310 nan 0.000 0.529 50 S N -1.152 114.548 115.700 -0.000 0.000 2.615 50 S HA 0.787 5.258 4.470 0.001 0.000 0.269 50 S C 0.756 175.347 174.600 -0.016 0.000 1.161 50 S CA -0.448 57.748 58.200 -0.007 0.000 0.817 50 S CB 0.831 64.028 63.200 -0.005 0.000 1.131 50 S HN 0.346 nan 8.310 nan 0.000 0.467 51 A N 1.184 123.991 122.820 -0.023 0.000 1.865 51 A HA -0.095 4.226 4.320 0.001 0.000 0.217 51 A C 1.703 179.271 177.584 -0.026 0.000 1.191 51 A CA 2.147 54.165 52.037 -0.031 0.000 0.623 51 A CB -1.389 17.589 19.000 -0.035 0.000 0.826 51 A HN 0.891 nan 8.150 nan 0.000 0.444 52 D N -0.078 120.310 120.400 -0.019 0.000 2.123 52 D HA -0.112 4.529 4.640 0.001 0.000 0.196 52 D C 2.262 178.555 176.300 -0.011 0.000 0.992 52 D CA 1.526 55.517 54.000 -0.015 0.000 0.833 52 D CB -0.345 40.448 40.800 -0.011 0.000 0.954 52 D HN 0.449 nan 8.370 nan 0.000 0.455 53 A N 0.844 123.659 122.820 -0.007 0.000 1.877 53 A HA -0.145 4.176 4.320 0.001 0.000 0.216 53 A C 2.603 180.185 177.584 -0.004 0.000 1.186 53 A CA 1.292 53.329 52.037 -0.001 0.000 0.620 53 A CB -0.768 18.235 19.000 0.005 0.000 0.822 53 A HN 0.140 nan 8.150 nan 0.000 0.443 54 V N -0.093 119.811 119.914 -0.016 0.000 2.307 54 V HA -0.264 3.857 4.120 0.001 0.000 0.245 54 V C 2.647 178.721 176.094 -0.034 0.000 1.045 54 V CA 2.000 64.280 62.300 -0.033 0.000 1.024 54 V CB -0.670 31.123 31.823 -0.049 0.000 0.651 54 V HN 0.495 nan 8.190 nan 0.000 0.449 55 M N 0.311 119.893 119.600 -0.030 0.000 2.229 55 M HA -0.046 4.435 4.480 0.001 0.000 0.264 55 M C 1.567 177.858 176.300 -0.014 0.000 1.063 55 M CA 1.312 56.596 55.300 -0.027 0.000 1.114 55 M CB -1.340 31.244 32.600 -0.028 0.000 1.387 55 M HN 0.399 nan 8.290 nan 0.000 0.420 56 N N 0.382 119.077 118.700 -0.008 0.000 2.280 56 N HA -0.008 4.733 4.740 0.001 0.000 0.192 56 N C 0.317 175.833 175.510 0.010 0.000 1.109 56 N CA 0.012 53.062 53.050 0.000 0.000 0.855 56 N CB -0.163 38.324 38.487 -0.000 0.000 0.974 56 N HN 0.332 nan 8.380 nan 0.000 0.482 57 N N 1.791 120.499 118.700 0.013 0.000 2.429 57 N HA 0.018 4.759 4.740 0.001 0.000 0.271 57 N C 0.946 176.484 175.510 0.047 0.000 1.272 57 N CA 0.024 53.094 53.050 0.033 0.000 0.921 57 N CB 1.000 39.511 38.487 0.038 0.000 1.128 57 N HN 0.098 nan 8.380 nan 0.000 0.481 58 A N 4.501 127.349 122.820 0.047 0.000 1.978 58 A HA -0.186 4.135 4.320 0.001 0.000 0.220 58 A C 2.052 179.682 177.584 0.076 0.000 1.170 58 A CA 1.446 53.511 52.037 0.048 0.000 0.636 58 A CB -0.183 18.838 19.000 0.034 0.000 0.810 58 A HN 0.678 nan 8.150 nan 0.000 0.448 59 K N -0.302 120.163 120.400 0.107 0.000 2.167 59 K HA 0.046 4.367 4.320 0.001 0.000 0.203 59 K C 1.572 178.348 176.600 0.293 0.000 1.052 59 K CA 1.372 57.762 56.287 0.172 0.000 0.956 59 K CB -0.557 32.009 32.500 0.109 0.000 0.735 59 K HN 0.159 nan 8.250 nan 0.000 0.451 60 V N 1.199 121.237 119.914 0.206 0.000 2.490 60 V HA -0.240 3.881 4.120 0.001 0.000 0.250 60 V C 1.987 178.121 176.094 0.066 0.000 1.061 60 V CA 1.891 64.222 62.300 0.052 0.000 1.064 60 V CB -0.356 31.424 31.823 -0.072 0.000 0.670 60 V HN 0.327 nan 8.190 nan 0.000 0.461 61 K N -0.047 120.396 120.400 0.072 0.000 2.076 61 K HA 0.030 4.351 4.320 0.001 0.000 0.204 61 K C 2.343 178.992 176.600 0.081 0.000 1.051 61 K CA 1.194 57.514 56.287 0.055 0.000 0.949 61 K CB -0.386 32.135 32.500 0.036 0.000 0.726 61 K HN 0.439 nan 8.250 nan 0.000 0.443 62 A N 0.948 123.835 122.820 0.112 0.000 1.883 62 A HA -0.253 4.068 4.320 0.001 0.000 0.217 62 A C 1.990 179.673 177.584 0.166 0.000 1.186 62 A CA 1.995 54.105 52.037 0.122 0.000 0.624 62 A CB -0.818 18.256 19.000 0.123 0.000 0.822 62 A HN 0.391 nan 8.150 nan 0.000 0.444 63 H N -0.580 118.576 119.070 0.143 0.000 2.357 63 H HA 0.040 4.596 4.556 0.001 0.000 0.301 63 H C 2.183 177.585 175.328 0.123 0.000 1.082 63 H CA 1.710 57.863 56.048 0.175 0.000 1.342 63 H CB -0.643 29.275 29.762 0.259 0.000 1.389 63 H HN 0.349 nan 8.280 nan 0.000 0.511 64 G N 0.971 109.813 108.800 0.070 0.000 2.599 64 G HA2 -0.474 3.487 3.960 0.001 0.000 0.219 64 G HA3 -0.474 3.487 3.960 0.001 0.000 0.219 64 G C 1.704 176.618 174.900 0.023 0.000 1.193 64 G CA 1.329 46.443 45.100 0.024 0.000 0.778 64 G HN 0.536 nan 8.290 nan 0.000 0.589 65 K N 0.634 121.055 120.400 0.035 0.000 2.074 65 K HA -0.165 4.156 4.320 0.001 0.000 0.209 65 K C 2.460 179.093 176.600 0.054 0.000 1.048 65 K CA 1.750 58.066 56.287 0.048 0.000 0.926 65 K CB -0.232 32.294 32.500 0.042 0.000 0.713 65 K HN 0.319 nan 8.250 nan 0.000 0.444 66 K N 0.237 120.639 120.400 0.003 0.000 2.057 66 K HA -0.098 4.223 4.320 0.001 0.000 0.207 66 K C 2.054 178.654 176.600 0.000 0.000 1.049 66 K CA 1.502 57.783 56.287 -0.010 0.000 0.931 66 K CB -0.024 32.453 32.500 -0.038 0.000 0.714 66 K HN 0.017 nan 8.250 nan 0.000 0.440 67 V N 1.692 121.577 119.914 -0.048 0.000 2.343 67 V HA -0.224 3.897 4.120 0.001 0.000 0.247 67 V C 2.214 178.550 176.094 0.404 0.000 1.051 67 V CA 1.363 63.728 62.300 0.108 0.000 1.036 67 V CB -0.352 31.559 31.823 0.146 0.000 0.654 67 V HN 0.314 nan 8.190 nan 0.000 0.451 68 L N -0.223 121.245 121.223 0.408 0.000 2.156 68 L HA -0.093 4.248 4.340 0.001 0.000 0.208 68 L C 2.300 179.449 176.870 0.466 0.000 1.095 68 L CA 1.760 56.929 54.840 0.548 0.000 0.770 68 L CB -1.211 41.011 42.059 0.271 0.000 0.914 68 L HN 0.394 nan 8.230 nan 0.000 0.439 69 D N -0.427 120.137 120.400 0.274 0.000 2.117 69 D HA -0.152 4.488 4.640 0.001 0.000 0.197 69 D C 2.307 178.722 176.300 0.191 0.000 0.987 69 D CA 1.620 55.748 54.000 0.213 0.000 0.829 69 D CB 0.105 40.979 40.800 0.124 0.000 0.961 69 D HN 0.344 nan 8.370 nan 0.000 0.460 70 S N -0.099 115.687 115.700 0.143 0.000 2.382 70 S HA -0.168 4.302 4.470 0.001 0.000 0.228 70 S C 2.076 176.755 174.600 0.130 0.000 1.027 70 S CA 0.534 58.764 58.200 0.050 0.000 0.991 70 S CB -0.778 62.433 63.200 0.018 0.000 0.823 70 S HN 0.084 nan 8.310 nan 0.000 0.469 71 F N 2.648 122.732 119.950 0.222 0.000 2.011 71 F HA -0.123 4.405 4.527 0.001 0.000 0.296 71 F C 3.125 178.957 175.800 0.053 0.000 1.144 71 F CA 1.823 59.927 58.000 0.173 0.000 1.185 71 F CB -1.217 37.900 39.000 0.195 0.000 0.961 71 F HN 0.168 nan 8.300 nan 0.000 0.485 72 S N -0.126 115.811 115.700 0.396 0.000 2.389 72 S HA -0.331 4.139 4.470 0.001 0.000 0.231 72 S C 1.789 176.457 174.600 0.114 0.000 1.052 72 S CA 1.791 60.154 58.200 0.270 0.000 1.053 72 S CB -0.773 62.731 63.200 0.506 0.000 0.886 72 S HN 0.391 nan 8.310 nan 0.000 0.456 73 N N 1.109 119.890 118.700 0.136 0.000 2.058 73 N HA -0.054 4.687 4.740 0.001 0.000 0.191 73 N C 1.869 177.458 175.510 0.132 0.000 1.037 73 N CA 1.564 54.674 53.050 0.101 0.000 0.848 73 N CB -0.958 37.538 38.487 0.014 0.000 1.021 73 N HN 0.350 nan 8.380 nan 0.000 0.422 74 G N 0.952 109.817 108.800 0.109 0.000 2.513 74 G HA2 -0.291 3.670 3.960 0.001 0.000 0.219 74 G HA3 -0.291 3.670 3.960 0.001 0.000 0.219 74 G C 1.396 176.348 174.900 0.087 0.000 1.160 74 G CA 1.256 46.474 45.100 0.196 0.000 0.767 74 G HN 0.244 nan 8.290 nan 0.000 0.571 75 M N 0.402 119.978 119.600 -0.040 0.000 2.192 75 M HA -0.086 4.395 4.480 0.001 0.000 0.259 75 M C 2.165 178.404 176.300 -0.103 0.000 1.071 75 M CA 1.308 56.517 55.300 -0.151 0.000 1.082 75 M CB -0.785 31.588 32.600 -0.379 0.000 1.373 75 M HN 0.267 nan 8.290 nan 0.000 0.408 76 K N -1.070 119.275 120.400 -0.092 0.000 2.426 76 K HA -0.001 4.320 4.320 0.001 0.000 0.193 76 K C 0.419 176.731 176.600 -0.480 0.000 1.028 76 K CA 0.481 56.617 56.287 -0.251 0.000 1.047 76 K CB 0.249 32.581 32.500 -0.279 0.000 0.821 76 K HN 0.486 nan 8.250 nan 0.000 0.513 77 H N 0.030 119.080 119.070 -0.033 0.000 2.676 77 H HA 0.142 4.699 4.556 0.001 0.000 0.238 77 H C 0.932 176.250 175.328 -0.017 0.000 1.276 77 H CA -0.110 55.920 56.048 -0.030 0.000 0.983 77 H CB 0.358 30.091 29.762 -0.048 0.000 2.000 77 H HN 0.017 nan 8.280 nan 0.000 0.584 78 L N -0.172 121.072 121.223 0.036 0.000 2.191 78 L HA -0.147 4.194 4.340 0.001 0.000 0.212 78 L C 1.813 178.693 176.870 0.016 0.000 1.103 78 L CA 1.054 55.905 54.840 0.017 0.000 0.769 78 L CB 0.004 42.044 42.059 -0.031 0.000 0.908 78 L HN 0.144 nan 8.230 nan 0.000 0.438 79 D N -0.378 120.031 120.400 0.015 0.000 2.178 79 D HA -0.141 4.500 4.640 0.001 0.000 0.202 79 D C 0.748 177.059 176.300 0.018 0.000 0.974 79 D CA 1.187 55.194 54.000 0.010 0.000 0.841 79 D CB 0.030 40.833 40.800 0.004 0.000 0.953 79 D HN 0.195 nan 8.370 nan 0.000 0.478 80 D N -0.407 120.017 120.400 0.041 0.000 2.943 80 D HA 0.156 4.797 4.640 0.001 0.000 0.347 80 D C 1.323 177.646 176.300 0.038 0.000 1.305 80 D CA -0.126 53.889 54.000 0.025 0.000 0.870 80 D CB -0.101 40.708 40.800 0.015 0.000 1.081 80 D HN -0.041 nan 8.370 nan 0.000 0.492 81 L N 0.335 121.593 121.223 0.059 0.000 2.046 81 L HA -0.109 4.232 4.340 0.001 0.000 0.208 81 L C 2.477 179.432 176.870 0.140 0.000 1.077 81 L CA 0.902 55.823 54.840 0.135 0.000 0.747 81 L CB -0.306 41.805 42.059 0.086 0.000 0.896 81 L HN 0.239 nan 8.230 nan 0.000 0.432 82 K N 0.411 120.822 120.400 0.018 0.000 2.001 82 K HA -0.247 4.073 4.320 0.001 0.000 0.223 82 K C 1.998 178.578 176.600 -0.033 0.000 1.055 82 K CA 2.085 58.341 56.287 -0.051 0.000 0.965 82 K CB -0.563 31.848 32.500 -0.149 0.000 0.730 82 K HN 0.359 nan 8.250 nan 0.000 0.449 83 G N -0.663 108.103 108.800 -0.057 0.000 2.432 83 G HA2 -0.199 3.761 3.960 0.001 0.000 0.219 83 G HA3 -0.199 3.761 3.960 0.001 0.000 0.219 83 G C 1.375 176.211 174.900 -0.107 0.000 1.135 83 G CA 1.340 46.394 45.100 -0.076 0.000 0.767 83 G HN 0.410 nan 8.290 nan 0.000 0.550 84 T N 0.543 115.017 114.554 -0.134 0.000 2.867 84 T HA -0.025 4.326 4.350 0.001 0.000 0.268 84 T C 1.552 176.017 174.700 -0.391 0.000 1.057 84 T CA 0.674 62.590 62.100 -0.308 0.000 1.136 84 T CB -0.224 68.423 68.868 -0.368 0.000 0.874 84 T HN 0.262 nan 8.240 nan 0.000 0.466 85 F N 0.684 120.547 119.950 -0.144 0.000 2.664 85 F HA 0.513 5.041 4.527 0.002 0.000 0.303 85 F C 2.047 177.779 175.800 -0.113 0.000 1.092 85 F CA -0.606 57.311 58.000 -0.139 0.000 1.305 85 F CB -0.456 38.440 39.000 -0.174 0.000 1.054 85 F HN 0.065 nan 8.300 nan 0.000 0.565 86 A N 0.240 123.067 122.820 0.013 0.000 1.893 86 A HA -0.368 3.953 4.320 0.001 0.000 0.222 86 A C 2.290 179.871 177.584 -0.006 0.000 1.309 86 A CA 2.547 54.580 52.037 -0.007 0.000 0.681 86 A CB -0.970 18.006 19.000 -0.039 0.000 0.842 86 A HN 0.437 nan 8.150 nan 0.000 0.468 87 Q N -0.911 118.871 119.800 -0.030 0.000 2.084 87 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 87 Q C 2.184 178.178 176.000 -0.010 0.000 0.978 87 Q CA 1.570 57.354 55.803 -0.031 0.000 0.844 87 Q CB -0.192 28.516 28.738 -0.050 0.000 0.898 87 Q HN 0.742 nan 8.270 nan 0.000 0.426 88 L N -0.201 121.043 121.223 0.036 0.000 2.141 88 L HA -0.132 4.208 4.340 0.001 0.000 0.209 88 L C 2.597 179.584 176.870 0.194 0.000 1.094 88 L CA 0.750 55.666 54.840 0.126 0.000 0.763 88 L CB -0.345 41.867 42.059 0.256 0.000 0.908 88 L HN 0.186 nan 8.230 nan 0.000 0.437 89 S N -0.505 115.251 115.700 0.094 0.000 2.383 89 S HA -0.206 4.265 4.470 0.001 0.000 0.227 89 S C 1.996 176.575 174.600 -0.035 0.000 1.026 89 S CA 1.257 59.463 58.200 0.010 0.000 0.981 89 S CB -0.081 63.112 63.200 -0.011 0.000 0.818 89 S HN 0.377 nan 8.310 nan 0.000 0.472 90 E N 0.489 120.666 120.200 -0.039 0.000 2.158 90 E HA -0.074 4.277 4.350 0.001 0.000 0.191 90 E C 2.113 178.658 176.600 -0.092 0.000 0.982 90 E CA 0.640 56.992 56.400 -0.079 0.000 0.823 90 E CB -0.256 29.410 29.700 -0.057 0.000 0.766 90 E HN 0.514 nan 8.360 nan 0.000 0.468 91 L N 1.126 122.299 121.223 -0.084 0.000 1.994 91 L HA -0.179 4.161 4.340 0.001 0.000 0.208 91 L C 2.431 179.192 176.870 -0.181 0.000 1.071 91 L CA 1.779 56.529 54.840 -0.151 0.000 0.745 91 L CB -0.534 41.399 42.059 -0.210 0.000 0.892 91 L HN 0.168 nan 8.230 nan 0.000 0.431 92 H N -1.306 117.751 119.070 -0.022 0.000 2.389 92 H HA -0.101 4.456 4.556 0.001 0.000 0.299 92 H C 2.219 177.532 175.328 -0.026 0.000 1.081 92 H CA 1.689 57.756 56.048 0.031 0.000 1.345 92 H CB -0.314 29.558 29.762 0.183 0.000 1.393 92 H HN 0.487 nan 8.280 nan 0.000 0.520 93 C N 0.676 119.955 119.300 -0.035 0.000 3.400 93 C HA -0.050 4.411 4.460 0.001 0.000 0.290 93 C C 1.902 176.697 174.990 -0.325 0.000 1.318 93 C CA 0.364 59.222 59.018 -0.266 0.000 1.725 93 C CB -0.748 26.505 27.740 -0.812 0.000 2.171 93 C HN 0.434 nan 8.230 nan 0.000 0.521 94 D N 0.349 120.586 120.400 -0.271 0.000 2.368 94 D HA -0.017 4.624 4.640 0.001 0.000 0.250 94 D C 1.431 177.573 176.300 -0.264 0.000 1.142 94 D CA 0.836 54.713 54.000 -0.205 0.000 0.925 94 D CB -0.085 40.652 40.800 -0.106 0.000 0.896 94 D HN 0.602 nan 8.370 nan 0.000 0.525 95 K N -1.102 119.045 120.400 -0.421 0.000 3.003 95 K HA 0.144 4.464 4.320 0.001 0.000 0.213 95 K C 1.284 177.725 176.600 -0.265 0.000 1.785 95 K CA -0.163 55.957 56.287 -0.279 0.000 1.275 95 K CB -0.159 32.265 32.500 -0.127 0.000 2.112 95 K HN -0.069 nan 8.250 nan 0.000 0.542 96 L N 1.661 122.786 121.223 -0.164 0.000 2.313 96 L HA 0.066 4.406 4.340 0.001 0.000 0.214 96 L C -0.166 176.847 176.870 0.238 0.000 1.119 96 L CA 0.503 55.377 54.840 0.056 0.000 0.809 96 L CB -0.461 41.624 42.059 0.045 0.000 0.933 96 L HN 0.405 nan 8.230 nan 0.000 0.449 97 H N -0.493 118.719 119.070 0.236 0.000 2.604 97 H HA -0.109 4.447 4.556 0.001 0.000 0.321 97 H C -0.235 175.289 175.328 0.326 0.000 1.132 97 H CA 0.098 56.318 56.048 0.286 0.000 1.129 97 H CB -1.920 27.982 29.762 0.234 0.000 1.526 97 H HN 0.072 nan 8.280 nan 0.000 0.415 98 V N 1.443 121.480 119.914 0.206 0.000 2.461 98 V HA 0.014 4.134 4.120 0.001 0.000 0.275 98 V C 1.180 177.232 176.094 -0.070 0.000 1.047 98 V CA -0.358 61.867 62.300 -0.126 0.000 0.955 98 V CB 1.805 33.413 31.823 -0.358 0.000 0.988 98 V HN 0.397 nan 8.190 nan 0.000 0.471 99 D N 7.828 128.172 120.400 -0.094 0.000 2.425 99 D HA 0.074 4.714 4.640 0.001 0.000 0.247 99 D C -1.313 174.716 176.300 -0.453 0.000 1.147 99 D CA -1.339 52.532 54.000 -0.215 0.000 0.879 99 D CB 2.045 42.767 40.800 -0.131 0.000 1.179 99 D HN 0.271 nan 8.370 nan 0.000 0.456 100 P HA -0.209 nan 4.420 nan 0.000 0.218 100 P C 1.040 178.089 177.300 -0.419 0.000 1.146 100 P CA 1.041 63.829 63.100 -0.521 0.000 0.820 100 P CB 0.320 31.994 31.700 -0.044 0.000 0.778 101 E N 0.739 120.788 120.200 -0.252 0.000 2.130 101 E HA -0.202 4.149 4.350 0.001 0.000 0.196 101 E C 1.833 178.350 176.600 -0.139 0.000 0.998 101 E CA 1.498 57.819 56.400 -0.131 0.000 0.806 101 E CB -0.850 28.799 29.700 -0.086 0.000 0.738 101 E HN 0.243 nan 8.360 nan 0.000 0.459 102 N N -0.592 117.959 118.700 -0.248 0.000 2.396 102 N HA -0.109 4.631 4.740 0.001 0.000 0.180 102 N C 1.315 176.766 175.510 -0.098 0.000 1.028 102 N CA 0.834 53.782 53.050 -0.171 0.000 0.893 102 N CB -0.179 38.207 38.487 -0.167 0.000 0.967 102 N HN 0.213 nan 8.380 nan 0.000 0.440 103 F N 2.144 122.068 119.950 -0.044 0.000 2.075 103 F HA -0.071 4.456 4.527 0.001 0.000 0.297 103 F C 2.354 178.146 175.800 -0.014 0.000 1.113 103 F CA 0.720 58.684 58.000 -0.059 0.000 1.218 103 F CB -0.788 38.157 39.000 -0.091 0.000 0.984 103 F HN -0.094 nan 8.300 nan 0.000 0.472 104 K N 0.304 120.804 120.400 0.166 0.000 2.074 104 K HA -0.187 4.134 4.320 0.001 0.000 0.209 104 K C 2.170 178.805 176.600 0.058 0.000 1.048 104 K CA 1.452 57.799 56.287 0.099 0.000 0.926 104 K CB -0.716 31.821 32.500 0.061 0.000 0.713 104 K HN 0.305 nan 8.250 nan 0.000 0.444 105 L N 0.457 121.675 121.223 -0.007 0.000 1.994 105 L HA -0.210 4.131 4.340 0.001 0.000 0.208 105 L C 2.484 179.353 176.870 -0.002 0.000 1.071 105 L CA 0.618 55.398 54.840 -0.100 0.000 0.745 105 L CB -0.436 41.426 42.059 -0.327 0.000 0.892 105 L HN 0.148 nan 8.230 nan 0.000 0.431 106 L N 0.296 121.555 121.223 0.059 0.000 2.042 106 L HA -0.106 4.235 4.340 0.001 0.000 0.210 106 L C 2.358 179.316 176.870 0.147 0.000 1.076 106 L CA 2.141 57.058 54.840 0.128 0.000 0.749 106 L CB -1.213 40.964 42.059 0.195 0.000 0.893 106 L HN 0.179 nan 8.230 nan 0.000 0.432 107 G N -0.809 108.098 108.800 0.178 0.000 2.476 107 G HA2 -0.370 3.591 3.960 0.001 0.000 0.218 107 G HA3 -0.370 3.591 3.960 0.001 0.000 0.218 107 G C 1.445 176.409 174.900 0.107 0.000 1.164 107 G CA 1.231 46.433 45.100 0.169 0.000 0.768 107 G HN 0.596 nan 8.290 nan 0.000 0.560 108 N N -0.290 118.468 118.700 0.097 0.000 2.142 108 N HA -0.061 4.680 4.740 0.001 0.000 0.186 108 N C 2.224 177.783 175.510 0.082 0.000 1.023 108 N CA 0.847 53.953 53.050 0.093 0.000 0.852 108 N CB -0.058 38.484 38.487 0.091 0.000 0.998 108 N HN 0.174 nan 8.380 nan 0.000 0.424 109 V N 1.802 121.769 119.914 0.088 0.000 2.332 109 V HA -0.212 3.909 4.120 0.001 0.000 0.248 109 V C 2.189 178.289 176.094 0.010 0.000 1.055 109 V CA 1.314 63.658 62.300 0.073 0.000 1.038 109 V CB -0.517 31.370 31.823 0.106 0.000 0.651 109 V HN 0.385 nan 8.190 nan 0.000 0.450 110 L N -0.258 120.960 121.223 -0.010 0.000 2.017 110 L HA -0.166 4.175 4.340 0.001 0.000 0.208 110 L C 2.428 179.236 176.870 -0.104 0.000 1.073 110 L CA 1.672 56.461 54.840 -0.086 0.000 0.745 110 L CB -0.168 41.776 42.059 -0.193 0.000 0.894 110 L HN 0.190 nan 8.230 nan 0.000 0.432 111 V N -0.682 119.206 119.914 -0.044 0.000 2.490 111 V HA -0.260 3.861 4.120 0.001 0.000 0.250 111 V C 2.470 178.518 176.094 -0.077 0.000 1.061 111 V CA 1.467 63.745 62.300 -0.037 0.000 1.064 111 V CB -0.168 31.746 31.823 0.151 0.000 0.670 111 V HN 0.303 nan 8.190 nan 0.000 0.461 112 V N -0.232 119.667 119.914 -0.024 0.000 2.407 112 V HA -0.210 3.910 4.120 0.001 0.000 0.248 112 V C 2.383 178.400 176.094 -0.129 0.000 1.055 112 V CA 1.905 64.183 62.300 -0.036 0.000 1.049 112 V CB -0.288 31.531 31.823 -0.008 0.000 0.662 112 V HN 0.441 nan 8.190 nan 0.000 0.455 113 V N -0.286 119.537 119.914 -0.151 0.000 2.427 113 V HA -0.213 3.907 4.120 0.001 0.000 0.248 113 V C 2.262 178.220 176.094 -0.225 0.000 1.051 113 V CA 1.649 63.819 62.300 -0.216 0.000 1.048 113 V CB -0.554 31.198 31.823 -0.117 0.000 0.666 113 V HN 0.445 nan 8.190 nan 0.000 0.456 114 L N 0.294 121.352 121.223 -0.274 0.000 2.083 114 L HA -0.156 4.185 4.340 0.001 0.000 0.209 114 L C 2.747 179.347 176.870 -0.451 0.000 1.083 114 L CA 1.498 56.099 54.840 -0.397 0.000 0.752 114 L CB -0.819 40.688 42.059 -0.919 0.000 0.899 114 L HN 0.364 nan 8.230 nan 0.000 0.433 115 A N 0.103 122.628 122.820 -0.491 0.000 1.902 115 A HA -0.239 4.082 4.320 0.001 0.000 0.217 115 A C 2.458 180.027 177.584 -0.025 0.000 1.181 115 A CA 1.753 53.733 52.037 -0.096 0.000 0.623 115 A CB -0.529 18.522 19.000 0.084 0.000 0.818 115 A HN 0.333 nan 8.150 nan 0.000 0.443 116 R N -1.532 118.885 120.500 -0.137 0.000 2.092 116 R HA -0.132 4.208 4.340 0.001 0.000 0.231 116 R C 1.988 178.177 176.300 -0.184 0.000 1.119 116 R CA 1.375 57.366 56.100 -0.182 0.000 0.970 116 R CB -0.317 29.804 30.300 -0.298 0.000 0.864 116 R HN 0.630 nan 8.270 nan 0.000 0.440 117 H N -1.304 117.704 119.070 -0.103 0.000 2.495 117 H HA -0.035 4.522 4.556 0.002 0.000 0.287 117 H C 0.817 175.900 175.328 -0.408 0.000 1.033 117 H CA 1.317 57.214 56.048 -0.251 0.000 1.307 117 H CB 0.254 29.845 29.762 -0.285 0.000 1.401 117 H HN 0.449 nan 8.280 nan 0.000 0.555 118 H N -1.929 117.185 119.070 0.073 0.000 3.360 118 H HA 0.284 4.841 4.556 0.001 0.000 0.262 118 H C 1.535 176.955 175.328 0.153 0.000 1.149 118 H CA 0.305 56.428 56.048 0.124 0.000 1.181 118 H CB 1.145 31.060 29.762 0.254 0.000 1.564 118 H HN 0.419 nan 8.280 nan 0.000 0.565 119 G N 1.028 109.954 108.800 0.210 0.000 2.614 119 G HA2 -0.435 3.525 3.960 0.001 0.000 0.303 119 G HA3 -0.435 3.525 3.960 0.001 0.000 0.303 119 G C 1.686 176.712 174.900 0.210 0.000 1.270 119 G CA 1.303 46.501 45.100 0.163 0.000 0.988 119 G HN 0.654 nan 8.290 nan 0.000 0.551 120 S N -0.046 115.742 115.700 0.148 0.000 2.469 120 S HA -0.034 4.437 4.470 0.001 0.000 0.238 120 S C 1.843 176.534 174.600 0.151 0.000 0.998 120 S CA 1.962 60.236 58.200 0.123 0.000 0.957 120 S CB 0.033 63.281 63.200 0.081 0.000 0.764 120 S HN 0.802 nan 8.310 nan 0.000 0.514 121 E N 1.198 121.533 120.200 0.225 0.000 2.110 121 E HA -0.017 4.333 4.350 0.001 0.000 0.193 121 E C 0.323 177.120 176.600 0.329 0.000 0.988 121 E CA 0.598 57.176 56.400 0.297 0.000 0.804 121 E CB -0.341 29.592 29.700 0.389 0.000 0.745 121 E HN 0.629 nan 8.360 nan 0.000 0.458 122 F N 2.234 122.263 119.950 0.132 0.000 2.605 122 F HA 0.177 4.704 4.527 0.001 0.000 0.352 122 F C -0.048 175.709 175.800 -0.071 0.000 1.236 122 F CA -0.460 57.481 58.000 -0.099 0.000 1.267 122 F CB -0.597 38.373 39.000 -0.050 0.000 1.632 122 F HN -0.185 nan 8.300 nan 0.000 0.639 123 T N 2.743 117.148 114.554 -0.248 0.000 2.856 123 T HA 0.158 4.509 4.350 0.001 0.000 0.306 123 T C -1.550 172.944 174.700 -0.344 0.000 1.062 123 T CA -1.327 60.648 62.100 -0.209 0.000 1.083 123 T CB 1.026 69.822 68.868 -0.120 0.000 0.984 123 T HN 0.233 nan 8.240 nan 0.000 0.542 124 P HA -0.100 nan 4.420 nan 0.000 0.216 124 P C 1.676 178.859 177.300 -0.195 0.000 1.154 124 P CA 1.096 64.084 63.100 -0.186 0.000 0.865 124 P CB -0.073 31.568 31.700 -0.099 0.000 0.789 125 L N -1.900 119.226 121.223 -0.161 0.000 2.056 125 L HA -0.138 4.203 4.340 0.001 0.000 0.207 125 L C 2.464 179.233 176.870 -0.168 0.000 1.078 125 L CA 1.208 55.970 54.840 -0.131 0.000 0.749 125 L CB -0.825 41.181 42.059 -0.088 0.000 0.901 125 L HN -0.033 nan 8.230 nan 0.000 0.433 126 L N -0.752 120.327 121.223 -0.239 0.000 2.093 126 L HA -0.218 4.122 4.340 0.001 0.000 0.208 126 L C 2.710 179.418 176.870 -0.270 0.000 1.085 126 L CA 1.077 55.768 54.840 -0.247 0.000 0.755 126 L CB -0.558 41.307 42.059 -0.324 0.000 0.904 126 L HN 0.396 nan 8.230 nan 0.000 0.435 127 Q N 0.548 119.996 119.800 -0.587 0.000 2.002 127 Q HA -0.274 4.067 4.340 0.001 0.000 0.204 127 Q C 2.311 178.257 176.000 -0.090 0.000 0.988 127 Q CA 2.169 57.653 55.803 -0.531 0.000 0.843 127 Q CB -0.144 28.227 28.738 -0.611 0.000 0.908 127 Q HN 0.498 nan 8.270 nan 0.000 0.420 128 A N 1.057 123.812 122.820 -0.109 0.000 1.958 128 A HA -0.242 4.079 4.320 0.001 0.000 0.221 128 A C 1.867 179.431 177.584 -0.033 0.000 1.178 128 A CA 1.858 53.868 52.037 -0.046 0.000 0.642 128 A CB -0.579 18.385 19.000 -0.059 0.000 0.816 128 A HN 0.472 nan 8.150 nan 0.000 0.453 129 E N -0.632 119.523 120.200 -0.075 0.000 2.051 129 E HA -0.153 4.197 4.350 0.001 0.000 0.192 129 E C 1.703 178.210 176.600 -0.155 0.000 0.991 129 E CA 1.091 57.407 56.400 -0.141 0.000 0.799 129 E CB -0.576 28.989 29.700 -0.226 0.000 0.748 129 E HN 0.714 nan 8.360 nan 0.000 0.449 130 F N 1.805 121.757 119.950 0.003 0.000 2.293 130 F HA -0.120 4.408 4.527 0.001 0.000 0.300 130 F C 2.548 178.389 175.800 0.069 0.000 1.086 130 F CA 0.849 58.893 58.000 0.075 0.000 1.375 130 F CB -0.141 38.980 39.000 0.202 0.000 1.045 130 F HN -0.021 nan 8.300 nan 0.000 0.516 131 Q N 0.987 120.906 119.800 0.199 0.000 2.124 131 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 131 Q C 2.050 178.100 176.000 0.084 0.000 0.977 131 Q CA 1.634 57.517 55.803 0.133 0.000 0.850 131 Q CB -0.511 28.280 28.738 0.088 0.000 0.901 131 Q HN 0.549 nan 8.270 nan 0.000 0.429 132 K N -0.145 120.280 120.400 0.041 0.000 2.366 132 K HA 0.053 4.374 4.320 0.001 0.000 0.198 132 K C 2.035 178.643 176.600 0.014 0.000 1.044 132 K CA 0.657 56.954 56.287 0.018 0.000 0.973 132 K CB -0.076 32.419 32.500 -0.008 0.000 0.767 132 K HN -0.092 nan 8.250 nan 0.000 0.475 133 V N 2.588 122.514 119.914 0.020 0.000 2.270 133 V HA -0.253 3.867 4.120 0.001 0.000 0.245 133 V C 2.612 178.748 176.094 0.070 0.000 1.043 133 V CA 1.864 64.180 62.300 0.027 0.000 1.014 133 V CB -0.391 31.446 31.823 0.023 0.000 0.645 133 V HN 0.347 nan 8.190 nan 0.000 0.447 134 V N -0.297 119.696 119.914 0.133 0.000 2.332 134 V HA -0.204 3.917 4.120 0.001 0.000 0.248 134 V C 2.517 178.656 176.094 0.074 0.000 1.055 134 V CA 2.019 64.407 62.300 0.146 0.000 1.038 134 V CB -1.600 30.336 31.823 0.188 0.000 0.651 134 V HN 0.400 nan 8.190 nan 0.000 0.450 135 A N 1.542 124.401 122.820 0.065 0.000 1.892 135 A HA -0.075 4.246 4.320 0.001 0.000 0.218 135 A C 2.473 180.062 177.584 0.009 0.000 1.188 135 A CA 2.580 54.644 52.037 0.045 0.000 0.631 135 A CB -1.706 17.319 19.000 0.042 0.000 0.822 135 A HN 0.800 nan 8.150 nan 0.000 0.447 136 G N -0.916 107.879 108.800 -0.008 0.000 2.418 136 G HA2 -0.109 3.852 3.960 0.001 0.000 0.217 136 G HA3 -0.109 3.852 3.960 0.001 0.000 0.217 136 G C 1.497 176.325 174.900 -0.119 0.000 1.158 136 G CA 1.249 46.326 45.100 -0.038 0.000 0.771 136 G HN 0.356 nan 8.290 nan 0.000 0.545 137 V N 1.360 121.168 119.914 -0.176 0.000 2.427 137 V HA -0.074 4.047 4.120 0.001 0.000 0.248 137 V C 3.283 179.091 176.094 -0.477 0.000 1.051 137 V CA 1.839 63.869 62.300 -0.449 0.000 1.048 137 V CB -0.635 30.927 31.823 -0.436 0.000 0.666 137 V HN 0.475 nan 8.190 nan 0.000 0.456 138 A N 0.337 123.025 122.820 -0.219 0.000 1.902 138 A HA -0.254 4.066 4.320 0.001 0.000 0.217 138 A C 2.027 179.576 177.584 -0.059 0.000 1.181 138 A CA 2.300 54.276 52.037 -0.101 0.000 0.623 138 A CB -0.752 18.312 19.000 0.107 0.000 0.818 138 A HN 0.593 nan 8.150 nan 0.000 0.443 139 N N 0.064 118.746 118.700 -0.030 0.000 2.166 139 N HA -0.038 4.703 4.740 0.001 0.000 0.186 139 N C 1.772 177.288 175.510 0.010 0.000 1.019 139 N CA 1.539 54.618 53.050 0.049 0.000 0.856 139 N CB -0.307 38.216 38.487 0.060 0.000 0.993 139 N HN 0.464 nan 8.380 nan 0.000 0.426 140 A N 0.048 122.790 122.820 -0.129 0.000 1.929 140 A HA 0.024 4.344 4.320 0.001 0.000 0.216 140 A C 2.104 179.577 177.584 -0.184 0.000 1.176 140 A CA 0.811 52.769 52.037 -0.133 0.000 0.628 140 A CB -0.536 18.370 19.000 -0.157 0.000 0.816 140 A HN 0.214 nan 8.150 nan 0.000 0.444 141 L N -0.856 120.093 121.223 -0.456 0.000 2.156 141 L HA -0.091 4.249 4.340 0.001 0.000 0.208 141 L C 2.966 179.679 176.870 -0.263 0.000 1.095 141 L CA 0.896 55.368 54.840 -0.614 0.000 0.770 141 L CB -0.304 40.839 42.059 -1.526 0.000 0.914 141 L HN 0.409 nan 8.230 nan 0.000 0.439 142 A N -0.914 121.915 122.820 0.015 0.000 1.968 142 A HA -0.268 4.052 4.320 0.001 0.000 0.217 142 A C 2.035 179.630 177.584 0.019 0.000 1.169 142 A CA 1.460 53.719 52.037 0.371 0.000 0.638 142 A CB -0.789 18.473 19.000 0.436 0.000 0.812 142 A HN 0.513 nan 8.150 nan 0.000 0.446 143 H N 0.481 119.471 119.070 -0.133 0.000 2.400 143 H HA -0.175 4.382 4.556 0.001 0.000 0.295 143 H C 1.919 177.058 175.328 -0.315 0.000 1.118 143 H CA 2.167 58.081 56.048 -0.224 0.000 1.256 143 H CB -0.005 29.713 29.762 -0.073 0.000 1.365 143 H HN 0.315 nan 8.280 nan 0.000 0.502 144 R N -0.276 120.038 120.500 -0.310 0.000 2.355 144 R HA -0.148 4.192 4.340 0.001 0.000 0.219 144 R C 0.989 177.048 176.300 -0.402 0.000 1.107 144 R CA 0.915 56.812 56.100 -0.338 0.000 1.021 144 R CB -0.409 29.718 30.300 -0.288 0.000 0.852 144 R HN 0.554 nan 8.270 nan 0.000 0.475 145 Y N -0.519 119.575 120.300 -0.345 0.000 2.511 145 Y HA 0.040 4.591 4.550 0.002 0.000 0.279 145 Y C 0.925 176.731 175.900 -0.156 0.000 1.157 145 Y CA 0.113 58.072 58.100 -0.234 0.000 1.300 145 Y CB -0.001 38.360 38.460 -0.165 0.000 1.052 145 Y HN 0.053 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.034 119.070 -0.060 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 55.987 56.048 -0.102 0.000 1.023 146 H CB 0.000 29.684 29.762 -0.130 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496