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 1kuh_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVTVTYDPSN APSFQQEIAN AAQIWNSSVR NVQLRAGGNA DFSYYEGNDS DATA SEQUENCE RGSYAQTDGH GRGYIFLDYQ QNQQYDSTRV TAHETGHVLG LPDHYQGPcS DATA SEQUENCE ELMSGGGPGP ScTNPYPNAQ ERSRVNALWA NG 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.728 174.700 0.047 0.000 1.109 1 T CA 0.000 62.128 62.100 0.046 0.000 1.349 1 T CB 0.000 68.882 68.868 0.024 0.000 0.612 2 V N 2.887 122.831 119.914 0.050 0.000 2.539 2 V HA 0.627 4.746 4.120 -0.001 0.000 0.292 2 V C 0.405 176.476 176.094 -0.038 0.000 1.045 2 V CA -0.386 61.951 62.300 0.062 0.000 0.945 2 V CB 1.883 33.828 31.823 0.203 0.000 0.993 2 V HN 0.999 nan 8.190 nan 0.000 0.464 3 T N 4.184 118.728 114.554 -0.017 0.000 2.758 3 T HA 0.518 4.867 4.350 -0.001 0.000 0.285 3 T C -0.379 174.299 174.700 -0.036 0.000 0.981 3 T CA -0.267 61.807 62.100 -0.043 0.000 0.965 3 T CB 1.371 70.228 68.868 -0.017 0.000 0.927 3 T HN 0.351 nan 8.240 nan 0.000 0.448 4 V N 4.038 123.914 119.914 -0.064 0.000 2.435 4 V HA 0.436 4.555 4.120 -0.001 0.000 0.290 4 V C 0.435 176.571 176.094 0.070 0.000 1.030 4 V CA -0.635 61.677 62.300 0.019 0.000 0.881 4 V CB 1.849 33.666 31.823 -0.010 0.000 0.983 4 V HN 0.922 nan 8.190 nan 0.000 0.445 5 T N 5.374 119.954 114.554 0.043 0.000 2.829 5 T HA 0.618 4.968 4.350 -0.001 0.000 0.282 5 T C -0.711 173.893 174.700 -0.160 0.000 0.990 5 T CA -0.138 61.915 62.100 -0.078 0.000 1.028 5 T CB 0.689 69.504 68.868 -0.088 0.000 0.951 5 T HN 0.624 nan 8.240 nan 0.000 0.460 6 Y N 0.047 120.146 120.300 -0.335 0.000 2.598 6 Y HA 0.793 5.342 4.550 -0.002 0.000 0.340 6 Y C -0.646 175.072 175.900 -0.303 0.000 1.038 6 Y CA -1.745 55.978 58.100 -0.628 0.000 1.100 6 Y CB 1.196 39.085 38.460 -0.953 0.000 1.281 6 Y HN 0.368 nan 8.280 nan 0.000 0.488 7 D N 2.385 122.741 120.400 -0.074 0.000 2.453 7 D HA 0.369 5.008 4.640 -0.001 0.000 0.238 7 D C -2.356 174.020 176.300 0.127 0.000 1.088 7 D CA -2.740 51.243 54.000 -0.027 0.000 0.854 7 D CB 1.952 42.714 40.800 -0.062 0.000 1.076 7 D HN 0.412 nan 8.370 nan 0.000 0.533 8 P HA 0.037 nan 4.420 nan 0.000 0.261 8 P C 1.006 178.310 177.300 0.007 0.000 1.268 8 P CA 0.090 63.269 63.100 0.131 0.000 0.833 8 P CB 0.236 32.009 31.700 0.122 0.000 1.231 9 S N 0.420 116.105 115.700 -0.024 0.000 2.419 9 S HA -0.135 4.334 4.470 -0.001 0.000 0.233 9 S C 1.338 175.906 174.600 -0.054 0.000 1.016 9 S CA 1.113 59.291 58.200 -0.037 0.000 0.974 9 S CB -1.466 61.713 63.200 -0.036 0.000 0.786 9 S HN 0.146 nan 8.310 nan 0.000 0.492 10 N N 1.610 120.232 118.700 -0.130 0.000 2.313 10 N HA 0.455 5.194 4.740 -0.001 0.000 0.207 10 N C -0.094 175.372 175.510 -0.073 0.000 1.141 10 N CA 0.515 53.487 53.050 -0.130 0.000 0.830 10 N CB 0.613 38.925 38.487 -0.292 0.000 1.008 10 N HN 0.527 nan 8.380 nan 0.000 0.481 11 A N 0.668 123.475 122.820 -0.022 0.000 3.258 11 A HA 0.330 4.649 4.320 -0.001 0.000 0.318 11 A C -1.777 175.858 177.584 0.085 0.000 0.990 11 A CA -1.089 50.999 52.037 0.085 0.000 0.885 11 A CB 0.596 19.664 19.000 0.113 0.000 1.090 11 A HN -0.046 nan 8.150 nan 0.000 0.479 12 P HA -0.127 nan 4.420 nan 0.000 0.218 12 P C 1.329 178.598 177.300 -0.051 0.000 1.148 12 P CA 1.463 64.563 63.100 0.000 0.000 0.822 12 P CB 0.196 31.895 31.700 -0.001 0.000 0.784 13 S N -1.419 114.220 115.700 -0.101 0.000 2.515 13 S HA 0.037 4.506 4.470 -0.001 0.000 0.231 13 S C 0.834 175.115 174.600 -0.531 0.000 0.987 13 S CA 0.710 58.704 58.200 -0.343 0.000 0.936 13 S CB -0.638 62.259 63.200 -0.505 0.000 0.766 13 S HN 0.118 nan 8.310 nan 0.000 0.528 14 F N 1.208 121.141 119.950 -0.028 0.000 2.735 14 F HA 0.342 4.868 4.527 -0.002 0.000 0.304 14 F C 1.680 177.413 175.800 -0.113 0.000 1.119 14 F CA -0.727 57.233 58.000 -0.067 0.000 1.280 14 F CB 0.127 39.072 39.000 -0.091 0.000 0.994 14 F HN -0.043 nan 8.300 nan 0.000 0.520 15 Q N 0.823 120.640 119.800 0.029 0.000 2.096 15 Q HA -0.262 4.077 4.340 -0.001 0.000 0.204 15 Q C 2.232 178.222 176.000 -0.016 0.000 0.982 15 Q CA 2.052 57.848 55.803 -0.011 0.000 0.850 15 Q CB -0.476 28.252 28.738 -0.017 0.000 0.901 15 Q HN 0.677 nan 8.270 nan 0.000 0.422 16 Q N 0.052 119.848 119.800 -0.006 0.000 2.172 16 Q HA -0.107 4.232 4.340 -0.001 0.000 0.200 16 Q C 1.473 177.469 176.000 -0.006 0.000 0.964 16 Q CA 0.903 56.703 55.803 -0.006 0.000 0.855 16 Q CB 0.020 28.754 28.738 -0.007 0.000 0.918 16 Q HN 0.155 nan 8.270 nan 0.000 0.444 17 E N 1.030 121.245 120.200 0.024 0.000 2.150 17 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 17 E C 2.050 178.605 176.600 -0.075 0.000 0.985 17 E CA 0.801 57.208 56.400 0.011 0.000 0.814 17 E CB -0.060 29.700 29.700 0.100 0.000 0.752 17 E HN 0.521 nan 8.360 nan 0.000 0.466 18 I N 1.064 121.544 120.570 -0.151 0.000 2.202 18 I HA -0.243 3.926 4.170 -0.001 0.000 0.242 18 I C 2.487 178.481 176.117 -0.205 0.000 1.091 18 I CA 1.078 62.166 61.300 -0.353 0.000 1.368 18 I CB -0.311 37.327 38.000 -0.603 0.000 1.058 18 I HN -0.007 nan 8.210 nan 0.000 0.410 19 A N 0.851 123.620 122.820 -0.085 0.000 1.902 19 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 19 A C 2.041 179.621 177.584 -0.007 0.000 1.181 19 A CA 2.263 54.301 52.037 0.003 0.000 0.623 19 A CB -1.105 17.906 19.000 0.018 0.000 0.818 19 A HN 0.511 nan 8.150 nan 0.000 0.443 20 N N -0.035 118.648 118.700 -0.029 0.000 2.084 20 N HA -0.099 4.640 4.740 -0.001 0.000 0.190 20 N C 2.017 177.493 175.510 -0.057 0.000 1.030 20 N CA 1.045 54.072 53.050 -0.038 0.000 0.849 20 N CB -0.260 38.199 38.487 -0.047 0.000 1.012 20 N HN 0.501 nan 8.380 nan 0.000 0.423 21 A N 1.256 124.042 122.820 -0.056 0.000 1.902 21 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 21 A C 2.330 179.970 177.584 0.093 0.000 1.181 21 A CA 1.721 53.750 52.037 -0.014 0.000 0.623 21 A CB -0.831 18.182 19.000 0.022 0.000 0.818 21 A HN 0.361 nan 8.150 nan 0.000 0.443 22 A N -0.922 121.931 122.820 0.056 0.000 1.902 22 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 22 A C 2.160 179.830 177.584 0.144 0.000 1.181 22 A CA 2.141 54.252 52.037 0.124 0.000 0.623 22 A CB -0.508 18.553 19.000 0.102 0.000 0.818 22 A HN 0.548 nan 8.150 nan 0.000 0.443 23 Q N 0.135 119.982 119.800 0.078 0.000 2.084 23 Q HA -0.072 4.267 4.340 -0.001 0.000 0.202 23 Q C 1.715 177.740 176.000 0.041 0.000 0.978 23 Q CA 1.808 57.648 55.803 0.061 0.000 0.844 23 Q CB -0.507 28.252 28.738 0.036 0.000 0.898 23 Q HN 0.671 nan 8.270 nan 0.000 0.426 24 I N -0.962 119.579 120.570 -0.048 0.000 2.163 24 I HA -0.278 3.891 4.170 -0.001 0.000 0.243 24 I C 1.718 177.768 176.117 -0.113 0.000 1.085 24 I CA 1.422 62.613 61.300 -0.181 0.000 1.347 24 I CB -0.293 37.408 38.000 -0.497 0.000 1.044 24 I HN 0.333 nan 8.210 nan 0.000 0.408 25 W N 0.977 122.253 121.300 -0.040 0.000 2.381 25 W HA -0.174 4.486 4.660 -0.000 0.000 0.301 25 W C 2.531 179.045 176.519 -0.008 0.000 1.205 25 W CA 0.743 58.073 57.345 -0.026 0.000 1.285 25 W CB -0.436 28.994 29.460 -0.051 0.000 1.133 25 W HN 0.108 nan 8.180 nan 0.000 0.521 26 N N -0.155 118.680 118.700 0.226 0.000 2.223 26 N HA -0.159 4.580 4.740 -0.001 0.000 0.185 26 N C 1.748 177.322 175.510 0.107 0.000 1.016 26 N CA 1.859 54.992 53.050 0.138 0.000 0.863 26 N CB -1.000 37.550 38.487 0.104 0.000 0.983 26 N HN 0.136 nan 8.380 nan 0.000 0.429 27 S N -1.328 114.433 115.700 0.102 0.000 2.562 27 S HA 0.166 4.635 4.470 -0.001 0.000 0.221 27 S C 1.606 176.259 174.600 0.089 0.000 0.975 27 S CA 0.322 58.575 58.200 0.089 0.000 0.918 27 S CB 0.104 63.364 63.200 0.100 0.000 0.772 27 S HN 0.066 nan 8.310 nan 0.000 0.531 28 S N 0.554 116.316 115.700 0.103 0.000 2.514 28 S HA 0.350 4.819 4.470 -0.001 0.000 0.223 28 S C 0.570 175.239 174.600 0.115 0.000 1.046 28 S CA 0.163 58.417 58.200 0.089 0.000 0.914 28 S CB 0.616 63.839 63.200 0.038 0.000 0.807 28 S HN 0.670 nan 8.310 nan 0.000 0.497 29 V N -0.569 119.435 119.914 0.150 0.000 2.960 29 V HA 0.628 4.747 4.120 -0.001 0.000 0.315 29 V C 0.508 176.654 176.094 0.085 0.000 1.087 29 V CA -0.965 61.417 62.300 0.136 0.000 0.982 29 V CB 2.185 34.114 31.823 0.178 0.000 1.039 29 V HN 0.006 nan 8.190 nan 0.000 0.437 30 R N 0.503 121.047 120.500 0.074 0.000 2.195 30 R HA 0.280 4.619 4.340 -0.001 0.000 0.197 30 R C 1.455 177.785 176.300 0.050 0.000 0.990 30 R CA 0.956 57.090 56.100 0.057 0.000 1.048 30 R CB 0.303 30.640 30.300 0.062 0.000 0.997 30 R HN 0.925 nan 8.270 nan 0.000 0.502 31 N N -0.328 118.412 118.700 0.066 0.000 2.336 31 N HA 0.006 4.745 4.740 -0.001 0.000 0.189 31 N C -0.508 175.020 175.510 0.029 0.000 1.113 31 N CA -0.144 52.958 53.050 0.086 0.000 0.858 31 N CB 1.352 39.940 38.487 0.169 0.000 0.970 31 N HN -0.115 nan 8.380 nan 0.000 0.471 32 V N 0.411 120.262 119.914 -0.105 0.000 3.012 32 V HA 0.353 4.472 4.120 -0.001 0.000 0.307 32 V C -1.882 174.079 176.094 -0.221 0.000 1.166 32 V CA -0.638 61.469 62.300 -0.322 0.000 0.974 32 V CB 2.332 33.585 31.823 -0.951 0.000 1.040 32 V HN -0.131 nan 8.190 nan 0.000 0.428 33 Q N 4.254 123.941 119.800 -0.188 0.000 2.372 33 Q HA 0.610 4.949 4.340 -0.001 0.000 0.273 33 Q C -1.450 174.513 176.000 -0.062 0.000 1.078 33 Q CA -0.428 55.327 55.803 -0.080 0.000 0.806 33 Q CB 2.573 31.295 28.738 -0.026 0.000 1.332 33 Q HN 0.778 nan 8.270 nan 0.000 0.435 34 L N 2.060 123.305 121.223 0.036 0.000 2.309 34 L HA 0.657 4.996 4.340 -0.001 0.000 0.282 34 L C 0.123 177.108 176.870 0.193 0.000 1.036 34 L CA -0.611 54.328 54.840 0.165 0.000 0.806 34 L CB 1.465 43.677 42.059 0.254 0.000 1.220 34 L HN 0.443 nan 8.230 nan 0.000 0.429 35 R N 2.824 123.380 120.500 0.094 0.000 2.651 35 R HA 0.787 5.126 4.340 -0.001 0.000 0.278 35 R C -1.501 174.439 176.300 -0.600 0.000 1.010 35 R CA -0.609 55.417 56.100 -0.125 0.000 0.896 35 R CB 1.910 32.164 30.300 -0.078 0.000 1.211 35 R HN 0.643 nan 8.270 nan 0.000 0.456 36 A N 1.797 124.149 122.820 -0.779 0.000 2.363 36 A HA 0.742 5.061 4.320 -0.001 0.000 0.270 36 A C 0.019 177.327 177.584 -0.460 0.000 1.121 36 A CA 0.320 51.757 52.037 -1.002 0.000 0.800 36 A CB 0.915 19.490 19.000 -0.709 0.000 1.052 36 A HN 1.042 nan 8.150 nan 0.000 0.493 37 G N -0.004 108.574 108.800 -0.371 0.000 2.430 37 G HA2 0.594 4.553 3.960 -0.001 0.000 0.300 37 G HA3 0.594 4.553 3.960 -0.001 0.000 0.300 37 G C -0.159 174.652 174.900 -0.148 0.000 1.330 37 G CA -0.016 44.960 45.100 -0.206 0.000 0.813 37 G HN 1.283 nan 8.290 nan 0.000 0.487 38 G N -1.146 107.596 108.800 -0.095 0.000 2.572 38 G HA2 0.424 4.383 3.960 -0.001 0.000 0.261 38 G HA3 0.424 4.383 3.960 -0.001 0.000 0.261 38 G C 0.333 175.205 174.900 -0.047 0.000 1.197 38 G CA 0.372 45.434 45.100 -0.062 0.000 0.870 38 G HN 1.196 nan 8.290 nan 0.000 0.548 39 N N -1.519 117.166 118.700 -0.025 0.000 2.727 39 N HA -0.158 4.581 4.740 -0.001 0.000 0.249 39 N C 0.558 176.065 175.510 -0.006 0.000 1.048 39 N CA 0.742 53.788 53.050 -0.006 0.000 0.714 39 N CB -1.368 37.118 38.487 -0.002 0.000 0.959 39 N HN 1.045 nan 8.380 nan 0.000 0.544 40 A N -0.168 122.639 122.820 -0.022 0.000 2.483 40 A HA 0.137 4.457 4.320 -0.001 0.000 0.238 40 A C 1.273 178.876 177.584 0.031 0.000 1.070 40 A CA 0.179 52.195 52.037 -0.035 0.000 0.770 40 A CB 0.446 19.395 19.000 -0.085 0.000 1.008 40 A HN 0.245 nan 8.150 nan 0.000 0.497 41 D N 0.030 120.469 120.400 0.065 0.000 2.137 41 D HA 0.096 4.735 4.640 -0.001 0.000 0.202 41 D C 0.217 176.684 176.300 0.278 0.000 0.970 41 D CA 1.682 55.786 54.000 0.175 0.000 0.837 41 D CB -0.006 40.940 40.800 0.243 0.000 0.981 41 D HN 0.590 nan 8.370 nan 0.000 0.475 42 F N -0.894 119.095 119.950 0.064 0.000 2.626 42 F HA 0.677 5.203 4.527 -0.002 0.000 0.311 42 F C -0.840 174.987 175.800 0.046 0.000 1.088 42 F CA -1.167 56.860 58.000 0.045 0.000 0.949 42 F CB 1.488 40.469 39.000 -0.032 0.000 1.322 42 F HN -0.442 nan 8.300 nan 0.000 0.461 43 S N 0.306 116.070 115.700 0.108 0.000 2.599 43 S HA 0.645 5.115 4.470 -0.001 0.000 0.287 43 S C -1.910 172.632 174.600 -0.096 0.000 1.105 43 S CA -0.641 57.536 58.200 -0.039 0.000 0.899 43 S CB 1.456 64.700 63.200 0.073 0.000 1.100 43 S HN 0.576 nan 8.310 nan 0.000 0.482 44 Y N 0.852 121.042 120.300 -0.183 0.000 2.377 44 Y HA 0.605 5.154 4.550 -0.002 0.000 0.339 44 Y C -0.645 174.966 175.900 -0.481 0.000 1.011 44 Y CA -0.464 57.540 58.100 -0.160 0.000 1.093 44 Y CB 1.030 39.418 38.460 -0.120 0.000 1.201 44 Y HN 0.583 nan 8.280 nan 0.000 0.455 45 Y N 0.547 120.917 120.300 0.116 0.000 2.602 45 Y HA 0.524 5.073 4.550 -0.001 0.000 0.342 45 Y C -0.346 175.396 175.900 -0.264 0.000 1.029 45 Y CA -1.343 56.749 58.100 -0.014 0.000 1.080 45 Y CB 2.152 40.633 38.460 0.034 0.000 1.284 45 Y HN 0.562 nan 8.280 nan 0.000 0.485 46 E N -0.023 120.072 120.200 -0.175 0.000 2.416 46 E HA 0.873 5.222 4.350 -0.001 0.000 0.273 46 E C -0.669 175.509 176.600 -0.702 0.000 0.935 46 E CA -1.114 54.978 56.400 -0.513 0.000 0.784 46 E CB 2.888 32.597 29.700 0.015 0.000 1.301 46 E HN 0.818 nan 8.360 nan 0.000 0.454 47 G N 0.769 108.938 108.800 -1.051 0.000 2.367 47 G HA2 0.153 4.112 3.960 -0.001 0.000 0.272 47 G HA3 0.153 4.112 3.960 -0.001 0.000 0.272 47 G C -1.731 172.936 174.900 -0.388 0.000 1.271 47 G CA -1.011 43.771 45.100 -0.531 0.000 0.893 47 G HN 0.542 nan 8.290 nan 0.000 0.485 48 N N 0.965 119.779 118.700 0.190 0.000 2.392 48 N HA 0.555 5.294 4.740 -0.001 0.000 0.283 48 N C -1.923 173.770 175.510 0.306 0.000 1.003 48 N CA -0.529 52.677 53.050 0.260 0.000 0.892 48 N CB 2.171 40.810 38.487 0.254 0.000 1.193 48 N HN 0.490 nan 8.380 nan 0.000 0.487 49 D N 0.323 120.897 120.400 0.289 0.000 2.764 49 D HA 0.038 4.677 4.640 -0.001 0.000 0.227 49 D C 0.292 176.688 176.300 0.160 0.000 1.347 49 D CA -0.377 53.729 54.000 0.176 0.000 0.953 49 D CB 1.234 42.109 40.800 0.124 0.000 1.476 49 D HN 0.507 nan 8.370 nan 0.000 0.585 50 S N 3.237 118.999 115.700 0.104 0.000 2.500 50 S HA -0.102 4.367 4.470 -0.001 0.000 0.239 50 S C 1.401 176.043 174.600 0.070 0.000 0.989 50 S CA 0.499 58.752 58.200 0.088 0.000 0.951 50 S CB -0.061 63.177 63.200 0.063 0.000 0.759 50 S HN 0.493 nan 8.310 nan 0.000 0.523 51 R N 1.185 121.721 120.500 0.061 0.000 2.307 51 R HA 0.335 4.674 4.340 -0.001 0.000 0.199 51 R C 1.395 177.746 176.300 0.084 0.000 1.000 51 R CA 0.392 56.517 56.100 0.042 0.000 1.023 51 R CB -0.393 29.909 30.300 0.003 0.000 0.908 51 R HN 0.588 nan 8.270 nan 0.000 0.473 52 G N -0.014 108.871 108.800 0.141 0.000 2.582 52 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.222 52 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.222 52 G C -0.577 174.485 174.900 0.269 0.000 1.311 52 G CA -0.647 44.543 45.100 0.150 0.000 0.915 52 G HN 0.168 nan 8.290 nan 0.000 0.528 53 S N -0.123 115.696 115.700 0.198 0.000 2.603 53 S HA 0.739 5.208 4.470 -0.001 0.000 0.268 53 S C -0.225 174.553 174.600 0.297 0.000 1.317 53 S CA 0.817 59.139 58.200 0.202 0.000 1.012 53 S CB 0.878 64.110 63.200 0.052 0.000 0.926 53 S HN 1.537 nan 8.310 nan 0.000 0.539 54 Y N -2.006 118.412 120.300 0.198 0.000 2.689 54 Y HA 0.787 5.336 4.550 -0.002 0.000 0.333 54 Y C -1.013 174.936 175.900 0.080 0.000 1.208 54 Y CA -1.694 56.478 58.100 0.120 0.000 1.055 54 Y CB 0.703 39.192 38.460 0.048 0.000 1.304 54 Y HN 0.664 nan 8.280 nan 0.000 0.455 55 A N 1.480 124.420 122.820 0.199 0.000 2.343 55 A HA 0.635 4.954 4.320 -0.001 0.000 0.316 55 A C -1.411 176.131 177.584 -0.070 0.000 1.104 55 A CA -0.760 51.277 52.037 -0.001 0.000 0.768 55 A CB 1.683 20.672 19.000 -0.018 0.000 1.213 55 A HN 0.726 nan 8.150 nan 0.000 0.456 56 Q N 1.526 121.139 119.800 -0.312 0.000 2.466 56 Q HA 0.581 4.920 4.340 -0.001 0.000 0.242 56 Q C -0.455 175.369 176.000 -0.293 0.000 1.046 56 Q CA 0.201 55.765 55.803 -0.398 0.000 0.841 56 Q CB 0.842 29.099 28.738 -0.802 0.000 1.193 56 Q HN 0.814 nan 8.270 nan 0.000 0.508 57 T N 1.339 115.787 114.554 -0.177 0.000 2.853 57 T HA 0.277 4.626 4.350 -0.001 0.000 0.311 57 T C -0.436 174.212 174.700 -0.086 0.000 1.307 57 T CA -0.314 61.710 62.100 -0.126 0.000 1.019 57 T CB 0.902 69.677 68.868 -0.155 0.000 1.264 57 T HN 0.627 nan 8.240 nan 0.000 0.497 58 D N 0.610 120.981 120.400 -0.048 0.000 2.340 58 D HA 0.220 4.859 4.640 -0.001 0.000 0.220 58 D C 1.492 177.775 176.300 -0.027 0.000 1.039 58 D CA 0.877 54.858 54.000 -0.031 0.000 0.866 58 D CB -0.469 40.329 40.800 -0.003 0.000 0.913 58 D HN 1.193 nan 8.370 nan 0.000 0.523 59 G N 0.174 108.954 108.800 -0.034 0.000 2.162 59 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.260 59 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.260 59 G C 0.164 175.097 174.900 0.054 0.000 0.976 59 G CA 0.471 45.562 45.100 -0.015 0.000 0.655 59 G HN 0.652 nan 8.290 nan 0.000 0.533 60 H N -1.348 117.687 119.070 -0.058 0.000 2.712 60 H HA 0.479 5.034 4.556 -0.002 0.000 0.226 60 H C 1.320 176.749 175.328 0.167 0.000 1.422 60 H CA 0.971 56.982 56.048 -0.063 0.000 1.270 60 H CB -0.065 29.532 29.762 -0.276 0.000 1.891 60 H HN 1.188 nan 8.280 nan 0.000 0.518 61 G N 1.297 110.172 108.800 0.125 0.000 2.199 61 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.254 61 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.254 61 G C 0.316 175.263 174.900 0.079 0.000 0.982 61 G CA 0.173 45.322 45.100 0.083 0.000 0.632 61 G HN 0.512 nan 8.290 nan 0.000 0.529 62 R N -0.459 120.075 120.500 0.057 0.000 2.854 62 R HA 0.695 5.034 4.340 -0.001 0.000 0.271 62 R C 0.685 177.025 176.300 0.067 0.000 0.996 62 R CA 0.101 56.270 56.100 0.116 0.000 0.961 62 R CB 1.915 32.283 30.300 0.112 0.000 1.182 62 R HN 1.286 nan 8.270 nan 0.000 0.479 63 G N 0.561 109.462 108.800 0.168 0.000 2.301 63 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.194 63 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.194 63 G C -1.820 173.274 174.900 0.323 0.000 1.266 63 G CA -0.245 44.953 45.100 0.163 0.000 1.210 63 G HN 0.678 nan 8.290 nan 0.000 0.524 64 Y N -1.532 118.850 120.300 0.136 0.000 2.638 64 Y HA 0.856 5.405 4.550 -0.001 0.000 0.335 64 Y C -0.787 175.162 175.900 0.082 0.000 1.155 64 Y CA -1.708 56.498 58.100 0.178 0.000 1.046 64 Y CB 1.141 39.794 38.460 0.321 0.000 1.303 64 Y HN 0.680 nan 8.280 nan 0.000 0.460 65 I N 2.471 123.167 120.570 0.209 0.000 2.465 65 I HA 0.356 4.525 4.170 -0.001 0.000 0.291 65 I C -1.511 174.724 176.117 0.196 0.000 1.014 65 I CA -0.758 60.570 61.300 0.047 0.000 1.093 65 I CB 2.050 39.995 38.000 -0.091 0.000 1.267 65 I HN 0.656 nan 8.210 nan 0.000 0.431 66 F N 7.369 127.192 119.950 -0.211 0.000 2.388 66 F HA 0.563 5.089 4.527 -0.002 0.000 0.358 66 F C -1.037 174.602 175.800 -0.269 0.000 1.122 66 F CA -0.489 57.346 58.000 -0.276 0.000 1.056 66 F CB 0.737 39.239 39.000 -0.830 0.000 1.155 66 F HN 0.194 nan 8.300 nan 0.000 0.461 67 L N 5.729 126.573 121.223 -0.632 0.000 2.272 67 L HA 0.284 4.623 4.340 -0.001 0.000 0.289 67 L C -0.542 175.949 176.870 -0.631 0.000 1.032 67 L CA -0.784 53.705 54.840 -0.586 0.000 0.810 67 L CB 1.204 42.692 42.059 -0.951 0.000 1.205 67 L HN 0.567 nan 8.230 nan 0.000 0.422 68 D N 1.300 121.558 120.400 -0.236 0.000 2.304 68 D HA 0.072 4.711 4.640 -0.001 0.000 0.250 68 D C 0.590 176.940 176.300 0.084 0.000 1.107 68 D CA -0.021 53.950 54.000 -0.049 0.000 0.885 68 D CB 0.878 41.784 40.800 0.177 0.000 1.192 68 D HN 0.254 nan 8.370 nan 0.000 0.436 69 Y N 1.419 121.845 120.300 0.209 0.000 2.145 69 Y HA -0.159 4.390 4.550 -0.002 0.000 0.286 69 Y C 2.279 178.292 175.900 0.189 0.000 1.145 69 Y CA 0.861 59.100 58.100 0.232 0.000 1.148 69 Y CB -0.442 38.110 38.460 0.154 0.000 0.981 69 Y HN 0.489 nan 8.280 nan 0.000 0.507 70 Q N 0.094 120.091 119.800 0.329 0.000 2.079 70 Q HA -0.221 4.118 4.340 -0.001 0.000 0.200 70 Q C 2.313 178.455 176.000 0.237 0.000 0.974 70 Q CA 1.427 57.373 55.803 0.239 0.000 0.840 70 Q CB -0.605 28.249 28.738 0.193 0.000 0.898 70 Q HN 0.617 nan 8.270 nan 0.000 0.430 71 Q N 0.642 120.575 119.800 0.221 0.000 2.124 71 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 71 Q C 1.097 177.255 176.000 0.264 0.000 0.977 71 Q CA 1.426 57.364 55.803 0.226 0.000 0.850 71 Q CB 0.063 28.852 28.738 0.085 0.000 0.901 71 Q HN 0.373 nan 8.270 nan 0.000 0.429 72 N N -0.531 118.313 118.700 0.239 0.000 2.494 72 N HA -0.072 4.667 4.740 -0.001 0.000 0.182 72 N C 1.115 176.781 175.510 0.260 0.000 1.076 72 N CA 0.595 53.803 53.050 0.264 0.000 0.908 72 N CB 0.247 38.952 38.487 0.363 0.000 0.967 72 N HN 0.281 nan 8.380 nan 0.000 0.449 73 Q N -0.572 119.365 119.800 0.230 0.000 2.297 73 Q HA 0.119 4.458 4.340 -0.001 0.000 0.203 73 Q C 1.199 177.268 176.000 0.115 0.000 0.931 73 Q CA 0.550 56.444 55.803 0.152 0.000 0.885 73 Q CB 0.442 29.256 28.738 0.127 0.000 0.991 73 Q HN 0.329 nan 8.270 nan 0.000 0.498 74 Q N -0.859 119.030 119.800 0.148 0.000 2.354 74 Q HA 0.064 4.404 4.340 -0.001 0.000 0.203 74 Q C -0.159 175.772 176.000 -0.116 0.000 0.933 74 Q CA 0.759 56.576 55.803 0.024 0.000 0.901 74 Q CB 0.475 29.238 28.738 0.042 0.000 1.007 74 Q HN 0.265 nan 8.270 nan 0.000 0.495 75 Y N 0.111 120.438 120.300 0.045 0.000 2.598 75 Y HA 0.265 4.814 4.550 -0.002 0.000 0.340 75 Y C -0.220 175.702 175.900 0.037 0.000 1.038 75 Y CA -1.998 56.121 58.100 0.031 0.000 1.100 75 Y CB 0.932 39.405 38.460 0.022 0.000 1.281 75 Y HN -0.155 nan 8.280 nan 0.000 0.488 76 D N -0.231 120.282 120.400 0.188 0.000 2.417 76 D HA 0.039 4.678 4.640 -0.001 0.000 0.250 76 D C 0.982 177.355 176.300 0.121 0.000 1.166 76 D CA 0.543 54.613 54.000 0.116 0.000 0.881 76 D CB 1.115 41.962 40.800 0.079 0.000 1.164 76 D HN 0.506 nan 8.370 nan 0.000 0.467 77 S N 2.050 117.819 115.700 0.116 0.000 2.402 77 S HA -0.132 4.338 4.470 -0.001 0.000 0.229 77 S C 1.707 176.341 174.600 0.056 0.000 1.021 77 S CA 1.472 59.739 58.200 0.112 0.000 0.974 77 S CB -0.055 63.258 63.200 0.188 0.000 0.800 77 S HN 0.673 nan 8.310 nan 0.000 0.484 78 T N 1.501 116.076 114.554 0.034 0.000 2.821 78 T HA -0.037 4.312 4.350 -0.001 0.000 0.267 78 T C 1.874 176.563 174.700 -0.019 0.000 1.046 78 T CA 1.069 63.161 62.100 -0.013 0.000 1.139 78 T CB -0.225 68.613 68.868 -0.051 0.000 0.871 78 T HN 0.409 nan 8.240 nan 0.000 0.454 79 R N 0.865 121.368 120.500 0.005 0.000 2.075 79 R HA -0.056 4.284 4.340 -0.001 0.000 0.232 79 R C 2.266 178.602 176.300 0.061 0.000 1.126 79 R CA 1.062 57.172 56.100 0.017 0.000 0.963 79 R CB -0.507 29.814 30.300 0.035 0.000 0.858 79 R HN 0.229 nan 8.270 nan 0.000 0.435 80 V N 0.680 120.624 119.914 0.050 0.000 2.295 80 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 80 V C 2.238 178.383 176.094 0.084 0.000 1.049 80 V CA 2.404 64.731 62.300 0.046 0.000 1.024 80 V CB -0.623 31.201 31.823 0.003 0.000 0.648 80 V HN 0.486 nan 8.190 nan 0.000 0.447 81 T N 0.372 114.946 114.554 0.033 0.000 2.708 81 T HA -0.138 4.211 4.350 -0.001 0.000 0.266 81 T C 2.056 176.835 174.700 0.131 0.000 1.037 81 T CA 1.609 63.734 62.100 0.043 0.000 1.146 81 T CB -0.472 68.367 68.868 -0.049 0.000 0.865 81 T HN 0.561 nan 8.240 nan 0.000 0.435 82 A N 1.083 123.973 122.820 0.117 0.000 1.933 82 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 82 A C 2.001 179.771 177.584 0.309 0.000 1.175 82 A CA 2.235 54.401 52.037 0.214 0.000 0.628 82 A CB -0.950 18.023 19.000 -0.045 0.000 0.814 82 A HN 0.704 nan 8.150 nan 0.000 0.444 83 H N -0.126 119.006 119.070 0.104 0.000 2.267 83 H HA -0.123 4.432 4.556 -0.002 0.000 0.297 83 H C 1.963 177.270 175.328 -0.035 0.000 1.080 83 H CA 2.035 58.113 56.048 0.051 0.000 1.278 83 H CB -0.001 29.774 29.762 0.022 0.000 1.365 83 H HN 0.352 nan 8.280 nan 0.000 0.489 84 E N -0.194 120.016 120.200 0.016 0.000 2.118 84 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 84 E C 2.357 178.900 176.600 -0.094 0.000 0.992 84 E CA 1.629 58.036 56.400 0.013 0.000 0.804 84 E CB -0.688 29.097 29.700 0.141 0.000 0.741 84 E HN 0.572 nan 8.360 nan 0.000 0.458 85 T N 0.316 114.850 114.554 -0.034 0.000 2.833 85 T HA -0.101 4.248 4.350 -0.001 0.000 0.269 85 T C 1.858 176.319 174.700 -0.398 0.000 1.054 85 T CA 1.292 63.292 62.100 -0.167 0.000 1.135 85 T CB -0.507 68.392 68.868 0.051 0.000 0.869 85 T HN 0.390 nan 8.240 nan 0.000 0.466 86 G N 1.163 109.792 108.800 -0.286 0.000 2.450 86 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.220 86 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.220 86 G C 1.367 176.026 174.900 -0.400 0.000 1.130 86 G CA 0.735 45.599 45.100 -0.393 0.000 0.760 86 G HN 0.495 nan 8.290 nan 0.000 0.557 87 H N -0.015 118.895 119.070 -0.267 0.000 2.353 87 H HA -0.009 4.546 4.556 -0.001 0.000 0.300 87 H C 2.832 178.016 175.328 -0.240 0.000 1.090 87 H CA 1.166 57.081 56.048 -0.222 0.000 1.327 87 H CB -0.513 29.136 29.762 -0.189 0.000 1.383 87 H HN 0.219 nan 8.280 nan 0.000 0.508 88 V N 1.180 120.955 119.914 -0.232 0.000 2.515 88 V HA -0.184 3.936 4.120 -0.001 0.000 0.250 88 V C 2.556 178.490 176.094 -0.266 0.000 1.058 88 V CA 1.103 63.174 62.300 -0.382 0.000 1.064 88 V CB -0.478 30.817 31.823 -0.879 0.000 0.675 88 V HN 0.268 nan 8.190 nan 0.000 0.461 89 L N 0.018 121.056 121.223 -0.309 0.000 2.478 89 L HA 0.248 4.588 4.340 -0.001 0.000 0.223 89 L C 1.757 178.711 176.870 0.139 0.000 1.140 89 L CA 1.034 55.811 54.840 -0.104 0.000 0.842 89 L CB -0.258 41.504 42.059 -0.494 0.000 0.953 89 L HN 0.547 nan 8.230 nan 0.000 0.452 90 G N -0.386 108.423 108.800 0.015 0.000 2.205 90 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.180 90 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.180 90 G C 0.078 174.991 174.900 0.022 0.000 1.004 90 G CA -0.639 44.481 45.100 0.033 0.000 0.670 90 G HN 0.102 nan 8.290 nan 0.000 0.496 91 L N 2.579 123.805 121.223 0.006 0.000 2.326 91 L HA 0.506 4.845 4.340 -0.001 0.000 0.278 91 L C -1.547 175.381 176.870 0.096 0.000 1.092 91 L CA -2.033 52.821 54.840 0.023 0.000 0.810 91 L CB 1.215 43.276 42.059 0.002 0.000 1.153 91 L HN 0.004 nan 8.230 nan 0.000 0.439 92 P HA 0.157 nan 4.420 nan 0.000 0.281 92 P C -1.133 176.254 177.300 0.144 0.000 1.264 92 P CA -0.664 62.500 63.100 0.108 0.000 0.824 92 P CB 1.007 32.717 31.700 0.016 0.000 1.092 93 D N 0.353 120.832 120.400 0.130 0.000 2.414 93 D HA 0.023 4.662 4.640 -0.001 0.000 0.242 93 D C 0.127 176.354 176.300 -0.122 0.000 1.129 93 D CA 0.897 54.878 54.000 -0.033 0.000 0.885 93 D CB 0.241 40.758 40.800 -0.472 0.000 1.198 93 D HN 0.515 nan 8.370 nan 0.000 0.437 94 H N 3.081 122.028 119.070 -0.206 0.000 2.514 94 H HA 0.015 4.570 4.556 -0.002 0.000 0.226 94 H C 0.190 175.512 175.328 -0.010 0.000 1.421 94 H CA -0.379 55.603 56.048 -0.111 0.000 1.394 94 H CB -0.011 29.745 29.762 -0.011 0.000 1.701 94 H HN 0.371 nan 8.280 nan 0.000 0.515 95 Y N 0.955 121.225 120.300 -0.051 0.000 2.365 95 Y HA -0.260 4.289 4.550 -0.002 0.000 0.287 95 Y C 2.670 178.469 175.900 -0.168 0.000 1.162 95 Y CA 1.205 59.258 58.100 -0.080 0.000 1.260 95 Y CB -0.030 38.409 38.460 -0.035 0.000 0.976 95 Y HN 0.601 nan 8.280 nan 0.000 0.548 96 Q N 0.466 120.149 119.800 -0.196 0.000 2.403 96 Q HA 0.159 4.498 4.340 -0.001 0.000 0.203 96 Q C 0.986 176.852 176.000 -0.222 0.000 0.932 96 Q CA 0.642 56.332 55.803 -0.189 0.000 0.945 96 Q CB -0.385 28.247 28.738 -0.177 0.000 1.045 96 Q HN 0.338 nan 8.270 nan 0.000 0.511 97 G N 3.105 111.724 108.800 -0.302 0.000 2.599 97 G HA2 0.385 4.344 3.960 -0.001 0.000 0.264 97 G HA3 0.385 4.344 3.960 -0.001 0.000 0.264 97 G C -2.360 172.558 174.900 0.030 0.000 1.200 97 G CA -0.941 44.135 45.100 -0.040 0.000 0.896 97 G HN 0.154 nan 8.290 nan 0.000 0.536 98 P HA 0.078 nan 4.420 nan 0.000 0.279 98 P C 1.059 178.396 177.300 0.062 0.000 1.282 98 P CA -0.524 62.609 63.100 0.055 0.000 0.788 98 P CB 1.129 32.861 31.700 0.054 0.000 1.139 99 c N 0.365 118.997 118.600 0.053 0.000 2.422 99 c HA -0.101 4.468 4.570 -0.001 0.000 0.279 99 c C 2.880 177.005 174.090 0.058 0.000 1.305 99 c CA 1.772 58.134 56.329 0.055 0.000 1.757 99 c CB -2.051 40.487 42.510 0.047 0.000 1.962 99 c HN 0.702 nan 8.230 nan 0.000 0.499 100 S N -0.458 115.275 115.700 0.055 0.000 2.547 100 S HA -0.005 4.464 4.470 -0.001 0.000 0.235 100 S C 0.423 175.061 174.600 0.063 0.000 0.980 100 S CA 0.512 58.744 58.200 0.053 0.000 0.941 100 S CB -0.537 62.687 63.200 0.041 0.000 0.763 100 S HN 0.798 nan 8.310 nan 0.000 0.532 101 E N 0.905 121.154 120.200 0.082 0.000 2.081 101 E HA 0.264 4.613 4.350 -0.001 0.000 0.281 101 E C 0.434 177.102 176.600 0.113 0.000 0.986 101 E CA -0.381 56.082 56.400 0.105 0.000 0.796 101 E CB 1.276 31.070 29.700 0.156 0.000 1.085 101 E HN 0.174 nan 8.360 nan 0.000 0.398 102 L N 4.601 125.883 121.223 0.098 0.000 2.131 102 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 102 L C 1.497 178.526 176.870 0.264 0.000 1.092 102 L CA 1.734 56.647 54.840 0.121 0.000 0.759 102 L CB 0.018 42.102 42.059 0.042 0.000 0.903 102 L HN 0.627 nan 8.230 nan 0.000 0.435 103 M N -0.771 118.973 119.600 0.240 0.000 2.659 103 M HA 0.076 4.555 4.480 -0.001 0.000 0.243 103 M C 2.083 178.581 176.300 0.329 0.000 1.111 103 M CA 0.883 56.361 55.300 0.297 0.000 1.070 103 M CB -1.648 31.034 32.600 0.136 0.000 1.525 103 M HN 0.548 nan 8.290 nan 0.000 0.517 104 S N -0.964 114.874 115.700 0.229 0.000 2.522 104 S HA 0.217 4.686 4.470 -0.001 0.000 0.227 104 S C 1.595 176.262 174.600 0.113 0.000 0.986 104 S CA 0.391 58.688 58.200 0.162 0.000 0.929 104 S CB -0.580 62.683 63.200 0.104 0.000 0.769 104 S HN 0.573 nan 8.310 nan 0.000 0.529 105 G N 1.894 110.636 108.800 -0.097 0.000 2.685 105 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.329 105 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.329 105 G C 0.963 175.727 174.900 -0.226 0.000 1.271 105 G CA 0.335 45.099 45.100 -0.560 0.000 1.003 105 G HN 1.232 nan 8.290 nan 0.000 0.549 106 G N 0.918 109.579 108.800 -0.231 0.000 2.744 106 G HA2 0.366 4.325 3.960 -0.001 0.000 0.211 106 G HA3 0.366 4.325 3.960 -0.001 0.000 0.211 106 G C 1.739 176.632 174.900 -0.012 0.000 1.143 106 G CA 1.521 46.512 45.100 -0.182 0.000 0.788 106 G HN 1.614 nan 8.290 nan 0.000 0.534 107 G N 2.151 110.954 108.800 0.004 0.000 2.599 107 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.219 107 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.219 107 G C 0.222 175.150 174.900 0.048 0.000 1.193 107 G CA 1.282 46.400 45.100 0.030 0.000 0.778 107 G HN 0.464 nan 8.290 nan 0.000 0.589 108 P HA 0.194 nan 4.420 nan 0.000 0.230 108 P C 1.038 178.384 177.300 0.077 0.000 1.158 108 P CA 1.314 64.450 63.100 0.060 0.000 0.769 108 P CB -0.173 31.562 31.700 0.058 0.000 0.807 109 G N -0.029 108.854 108.800 0.139 0.000 2.710 109 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.668 109 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.668 109 G C -2.256 172.702 174.900 0.095 0.000 1.320 109 G CA -0.290 44.897 45.100 0.145 0.000 0.860 109 G HN -0.082 nan 8.290 nan 0.000 0.538 110 P HA -0.009 nan 4.420 nan 0.000 0.230 110 P C 1.791 179.010 177.300 -0.135 0.000 1.158 110 P CA 1.890 64.758 63.100 -0.386 0.000 0.769 110 P CB -0.108 31.175 31.700 -0.694 0.000 0.807 111 S N -1.574 114.086 115.700 -0.066 0.000 2.489 111 S HA -0.059 4.410 4.470 -0.001 0.000 0.228 111 S C 1.107 175.709 174.600 0.005 0.000 0.995 111 S CA -0.078 58.105 58.200 -0.029 0.000 0.934 111 S CB -1.458 61.731 63.200 -0.018 0.000 0.771 111 S HN 0.223 nan 8.310 nan 0.000 0.522 112 c N 4.170 122.788 118.600 0.031 0.000 2.442 112 c HA 0.622 5.191 4.570 -0.001 0.000 0.362 112 c C 1.824 175.951 174.090 0.062 0.000 1.242 112 c CA 0.186 56.546 56.329 0.051 0.000 1.741 112 c CB -0.651 41.900 42.510 0.068 0.000 2.378 112 c HN 0.658 nan 8.230 nan 0.000 0.549 113 T N 1.554 116.136 114.554 0.047 0.000 3.044 113 T HA 0.109 4.458 4.350 -0.001 0.000 0.260 113 T C 0.442 175.167 174.700 0.041 0.000 1.019 113 T CA -0.179 61.949 62.100 0.047 0.000 0.921 113 T CB -0.512 68.377 68.868 0.035 0.000 1.053 113 T HN 0.709 nan 8.240 nan 0.000 0.533 114 N N 4.022 122.751 118.700 0.048 0.000 2.411 114 N HA 0.096 4.835 4.740 -0.001 0.000 0.265 114 N C -1.630 173.885 175.510 0.009 0.000 1.266 114 N CA -1.343 51.742 53.050 0.058 0.000 0.889 114 N CB 1.054 39.586 38.487 0.075 0.000 1.069 114 N HN 0.115 nan 8.380 nan 0.000 0.476 115 P HA 0.087 nan 4.420 nan 0.000 0.267 115 P C -0.842 176.225 177.300 -0.389 0.000 1.289 115 P CA 0.105 63.076 63.100 -0.215 0.000 0.866 115 P CB 0.079 31.605 31.700 -0.291 0.000 1.309 116 Y N 2.829 123.032 120.300 -0.161 0.000 2.308 116 Y HA 0.339 4.889 4.550 0.001 0.000 0.329 116 Y C -1.676 174.072 175.900 -0.252 0.000 1.111 116 Y CA -2.589 55.366 58.100 -0.242 0.000 1.179 116 Y CB 0.251 38.617 38.460 -0.157 0.000 1.201 116 Y HN -0.057 nan 8.280 nan 0.000 0.483 117 P HA 0.053 nan 4.420 nan 0.000 0.275 117 P C -0.797 176.486 177.300 -0.028 0.000 1.228 117 P CA -0.364 62.634 63.100 -0.169 0.000 0.786 117 P CB 1.052 32.534 31.700 -0.363 0.000 0.927 118 N N 0.761 119.469 118.700 0.014 0.000 2.374 118 N HA 0.227 4.966 4.740 -0.001 0.000 0.284 118 N C 1.175 176.700 175.510 0.025 0.000 1.280 118 N CA -0.704 52.358 53.050 0.020 0.000 0.963 118 N CB 0.382 38.888 38.487 0.032 0.000 1.141 118 N HN 0.246 nan 8.380 nan 0.000 0.565 119 A N -0.601 122.231 122.820 0.020 0.000 1.933 119 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 119 A C 2.218 179.826 177.584 0.039 0.000 1.175 119 A CA 1.246 53.298 52.037 0.024 0.000 0.628 119 A CB -0.886 18.122 19.000 0.015 0.000 0.814 119 A HN 0.847 nan 8.150 nan 0.000 0.444 120 Q N -0.449 119.373 119.800 0.037 0.000 2.079 120 Q HA -0.192 4.147 4.340 -0.001 0.000 0.200 120 Q C 1.906 177.942 176.000 0.060 0.000 0.974 120 Q CA 1.640 57.466 55.803 0.038 0.000 0.840 120 Q CB -0.096 28.656 28.738 0.023 0.000 0.898 120 Q HN 0.800 nan 8.270 nan 0.000 0.430 121 E N -0.037 120.209 120.200 0.076 0.000 2.051 121 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 121 E C 2.177 178.884 176.600 0.178 0.000 0.991 121 E CA 0.986 57.462 56.400 0.127 0.000 0.799 121 E CB 0.022 29.802 29.700 0.135 0.000 0.748 121 E HN 0.266 nan 8.360 nan 0.000 0.449 122 R N 0.343 120.932 120.500 0.149 0.000 2.073 122 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 122 R C 2.652 179.039 176.300 0.145 0.000 1.134 122 R CA 1.346 57.551 56.100 0.175 0.000 0.952 122 R CB -0.465 29.901 30.300 0.110 0.000 0.850 122 R HN 0.034 nan 8.270 nan 0.000 0.433 123 S N 0.615 116.376 115.700 0.101 0.000 2.359 123 S HA -0.223 4.246 4.470 -0.001 0.000 0.224 123 S C 2.039 176.694 174.600 0.092 0.000 1.035 123 S CA 1.575 59.825 58.200 0.083 0.000 1.018 123 S CB -0.099 63.135 63.200 0.057 0.000 0.876 123 S HN 0.256 nan 8.310 nan 0.000 0.448 124 R N -0.030 120.524 120.500 0.091 0.000 2.081 124 R HA -0.032 4.308 4.340 -0.001 0.000 0.235 124 R C 2.157 178.534 176.300 0.127 0.000 1.131 124 R CA 1.677 57.828 56.100 0.085 0.000 0.960 124 R CB -0.524 29.816 30.300 0.068 0.000 0.856 124 R HN 0.375 nan 8.270 nan 0.000 0.436 125 V N 1.514 121.532 119.914 0.174 0.000 2.343 125 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 125 V C 1.825 178.089 176.094 0.283 0.000 1.051 125 V CA 1.909 64.353 62.300 0.241 0.000 1.036 125 V CB -0.598 31.346 31.823 0.201 0.000 0.654 125 V HN 0.431 nan 8.190 nan 0.000 0.451 126 N N 0.486 119.307 118.700 0.201 0.000 2.149 126 N HA -0.151 4.588 4.740 -0.001 0.000 0.188 126 N C 1.830 177.444 175.510 0.173 0.000 1.019 126 N CA 1.708 54.868 53.050 0.183 0.000 0.857 126 N CB -0.415 38.148 38.487 0.127 0.000 0.997 126 N HN 0.516 nan 8.380 nan 0.000 0.426 127 A N 0.824 123.720 122.820 0.127 0.000 1.897 127 A HA 0.005 4.324 4.320 -0.001 0.000 0.215 127 A C 2.321 179.940 177.584 0.059 0.000 1.181 127 A CA 0.719 52.803 52.037 0.078 0.000 0.620 127 A CB -0.617 18.410 19.000 0.046 0.000 0.821 127 A HN 0.223 nan 8.150 nan 0.000 0.443 128 L N -3.012 118.250 121.223 0.065 0.000 2.275 128 L HA -0.149 4.190 4.340 -0.001 0.000 0.215 128 L C 1.785 178.531 176.870 -0.207 0.000 1.119 128 L CA 0.753 55.542 54.840 -0.085 0.000 0.790 128 L CB -0.266 41.734 42.059 -0.099 0.000 0.919 128 L HN 0.619 nan 8.230 nan 0.000 0.443 129 W N -1.862 119.484 121.300 0.077 0.000 3.005 129 W HA 0.347 5.006 4.660 -0.002 0.000 0.374 129 W C 2.093 178.650 176.519 0.064 0.000 1.076 129 W CA 0.158 57.557 57.345 0.090 0.000 1.794 129 W CB 0.001 29.472 29.460 0.019 0.000 1.113 129 W HN -0.053 nan 8.180 nan 0.000 0.584 130 A N 0.920 123.851 122.820 0.186 0.000 1.933 130 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 130 A C 1.304 178.946 177.584 0.098 0.000 1.175 130 A CA 1.710 53.825 52.037 0.128 0.000 0.628 130 A CB -0.616 18.431 19.000 0.079 0.000 0.814 130 A HN 0.417 nan 8.150 nan 0.000 0.444 131 N N -0.871 117.867 118.700 0.063 0.000 2.321 131 N HA 0.441 5.180 4.740 -0.001 0.000 0.242 131 N C 0.397 175.940 175.510 0.054 0.000 1.141 131 N CA 0.373 53.447 53.050 0.040 0.000 0.864 131 N CB 0.803 39.287 38.487 -0.005 0.000 1.100 131 N HN 0.667 nan 8.380 nan 0.000 0.510 132 G N 0.000 108.879 108.800 0.132 0.000 5.446 132 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 132 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 132 G CA 0.000 45.223 45.100 0.206 0.000 0.502 132 G HN 0.000 nan 8.290 nan 0.000 0.925