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 1xxw_1_B DATA FIRST_RESID 1 DATA SEQUENCE NRWQFKNMIS cTVPSXRSWW DFADYGcYcG RGGSGTPVDD LDRccQVHDN DATA SEQUENCE cYNEAEKISG cNPRFRTYSY EcTAGTLTcT GRNNAcAASV cDcDRLAAIc DATA SEQUENCE FAGAPYNDNN YNIDLQARcN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.472 175.510 -0.064 0.000 1.280 1 N CA 0.000 52.954 53.050 -0.160 0.000 0.885 1 N CB 0.000 38.310 38.487 -0.296 0.000 1.341 2 R N 2.007 122.460 120.500 -0.078 0.000 2.152 2 R HA 0.025 4.361 4.340 -0.007 0.000 0.232 2 R C 1.258 177.538 176.300 -0.034 0.000 1.117 2 R CA 1.619 57.712 56.100 -0.012 0.000 0.981 2 R CB -0.412 29.832 30.300 -0.093 0.000 0.870 2 R HN 0.763 nan 8.270 nan 0.000 0.451 3 W N 0.930 122.101 121.300 -0.216 0.000 2.379 3 W HA -0.114 4.542 4.660 -0.007 0.000 0.307 3 W C 1.884 178.303 176.519 -0.167 0.000 1.200 3 W CA 1.656 58.853 57.345 -0.246 0.000 1.297 3 W CB -0.189 29.151 29.460 -0.200 0.000 1.140 3 W HN 0.218 nan 8.180 nan 0.000 0.507 4 Q N -1.168 118.666 119.800 0.056 0.000 2.170 4 Q HA -0.235 4.101 4.340 -0.007 0.000 0.203 4 Q C 2.109 178.094 176.000 -0.025 0.000 0.976 4 Q CA 1.484 57.293 55.803 0.010 0.000 0.858 4 Q CB -0.752 27.889 28.738 -0.162 0.000 0.907 4 Q HN 0.277 nan 8.270 nan 0.000 0.433 5 F N 1.821 121.671 119.950 -0.167 0.000 2.293 5 F HA -0.091 4.431 4.527 -0.008 0.000 0.300 5 F C 1.541 177.169 175.800 -0.287 0.000 1.086 5 F CA 1.166 59.062 58.000 -0.173 0.000 1.375 5 F CB 0.045 38.996 39.000 -0.082 0.000 1.045 5 F HN -0.133 nan 8.300 nan 0.000 0.516 6 K N -0.147 119.956 120.400 -0.495 0.000 2.062 6 K HA -0.122 4.194 4.320 -0.007 0.000 0.205 6 K C 1.819 178.120 176.600 -0.498 0.000 1.051 6 K CA 1.213 57.089 56.287 -0.685 0.000 0.941 6 K CB -0.267 31.584 32.500 -1.082 0.000 0.719 6 K HN 0.212 nan 8.250 nan 0.000 0.440 7 N N 1.019 119.426 118.700 -0.487 0.000 2.166 7 N HA -0.111 4.625 4.740 -0.007 0.000 0.186 7 N C 1.800 177.246 175.510 -0.106 0.000 1.019 7 N CA 1.263 54.147 53.050 -0.278 0.000 0.856 7 N CB -0.078 38.323 38.487 -0.142 0.000 0.993 7 N HN 0.211 nan 8.380 nan 0.000 0.426 8 M N 0.576 120.112 119.600 -0.107 0.000 2.067 8 M HA -0.096 4.380 4.480 -0.007 0.000 0.260 8 M C 2.090 178.310 176.300 -0.132 0.000 1.069 8 M CA 1.330 56.588 55.300 -0.071 0.000 1.117 8 M CB -0.396 32.153 32.600 -0.086 0.000 1.334 8 M HN 0.038 nan 8.290 nan 0.000 0.407 9 I N -0.401 120.009 120.570 -0.265 0.000 2.248 9 I HA -0.314 3.852 4.170 -0.007 0.000 0.248 9 I C 2.366 178.417 176.117 -0.111 0.000 1.107 9 I CA 1.191 62.337 61.300 -0.256 0.000 1.373 9 I CB -0.403 37.375 38.000 -0.370 0.000 1.055 9 I HN 0.254 nan 8.210 nan 0.000 0.418 10 S N -0.513 115.132 115.700 -0.091 0.000 2.406 10 S HA -0.175 4.291 4.470 -0.007 0.000 0.228 10 S C 2.042 176.633 174.600 -0.016 0.000 1.020 10 S CA 1.087 59.267 58.200 -0.033 0.000 0.965 10 S CB -0.405 62.772 63.200 -0.038 0.000 0.798 10 S HN 0.628 nan 8.310 nan 0.000 0.488 11 c N 2.436 121.027 118.600 -0.015 0.000 2.449 11 c HA 0.013 4.579 4.570 -0.007 0.000 0.283 11 c C 2.609 176.703 174.090 0.006 0.000 1.453 11 c CA 1.515 57.851 56.329 0.013 0.000 1.779 11 c CB -1.563 40.979 42.510 0.053 0.000 1.779 11 c HN 0.782 nan 8.230 nan 0.000 0.546 12 T N -3.703 110.845 114.554 -0.010 0.000 2.989 12 T HA 0.229 4.575 4.350 -0.007 0.000 0.250 12 T C 0.356 175.061 174.700 0.009 0.000 0.981 12 T CA 0.371 62.469 62.100 -0.004 0.000 0.980 12 T CB 0.052 68.908 68.868 -0.020 0.000 1.133 12 T HN 0.104 nan 8.240 nan 0.000 0.489 13 V N 3.373 123.293 119.914 0.011 0.000 2.361 13 V HA 0.360 4.475 4.120 -0.007 0.000 0.252 13 V C -2.117 173.993 176.094 0.027 0.000 0.986 13 V CA -1.522 60.799 62.300 0.036 0.000 1.033 13 V CB 1.012 32.887 31.823 0.087 0.000 1.282 13 V HN 0.146 nan 8.190 nan 0.000 0.514 14 P HA -0.114 nan 4.420 nan 0.000 0.219 14 P C 1.121 178.422 177.300 0.001 0.000 1.146 14 P CA 1.088 64.194 63.100 0.009 0.000 0.808 14 P CB 0.150 31.854 31.700 0.007 0.000 0.779 18 S N -0.563 115.128 115.700 -0.014 0.000 2.648 18 S HA 0.352 4.818 4.470 -0.007 0.000 0.305 18 S C 0.131 174.802 174.600 0.118 0.000 1.094 18 S CA -0.690 57.545 58.200 0.059 0.000 0.983 18 S CB 0.620 63.825 63.200 0.008 0.000 1.101 18 S HN 0.677 nan 8.310 nan 0.000 0.514 19 W N 1.708 122.988 121.300 -0.033 0.000 2.421 19 W HA 0.001 4.657 4.660 -0.007 0.000 0.270 19 W C 0.897 177.437 176.519 0.035 0.000 1.233 19 W CA 0.766 58.095 57.345 -0.026 0.000 1.226 19 W CB -0.649 28.609 29.460 -0.337 0.000 1.121 19 W HN 0.738 nan 8.180 nan 0.000 0.579 20 W N 1.632 122.435 121.300 -0.829 0.000 2.342 20 W HA -0.178 4.478 4.660 -0.008 0.000 0.297 20 W C 1.723 178.129 176.519 -0.187 0.000 1.213 20 W CA 1.681 58.650 57.345 -0.626 0.000 1.251 20 W CB -0.709 28.362 29.460 -0.649 0.000 1.136 20 W HN -0.084 nan 8.180 nan 0.000 0.526 21 D N -1.078 119.254 120.400 -0.113 0.000 2.309 21 D HA -0.139 4.497 4.640 -0.007 0.000 0.212 21 D C 1.297 177.433 176.300 -0.273 0.000 0.968 21 D CA 1.179 54.959 54.000 -0.367 0.000 0.882 21 D CB -0.486 39.773 40.800 -0.901 0.000 0.918 21 D HN 0.161 nan 8.370 nan 0.000 0.503 22 F N -0.462 119.550 119.950 0.105 0.000 2.704 22 F HA 0.407 4.930 4.527 -0.006 0.000 0.304 22 F C 2.122 178.038 175.800 0.195 0.000 1.094 22 F CA -0.280 57.761 58.000 0.068 0.000 1.275 22 F CB -0.035 38.887 39.000 -0.130 0.000 1.073 22 F HN -0.115 nan 8.300 nan 0.000 0.586 23 A N -0.862 122.175 122.820 0.362 0.000 2.067 23 A HA -0.118 4.198 4.320 -0.007 0.000 0.219 23 A C 0.374 178.127 177.584 0.281 0.000 1.158 23 A CA 1.728 53.964 52.037 0.331 0.000 0.661 23 A CB -0.288 18.904 19.000 0.319 0.000 0.801 23 A HN 0.219 nan 8.150 nan 0.000 0.452 24 D N -2.302 118.261 120.400 0.271 0.000 2.586 24 D HA 0.377 5.013 4.640 -0.007 0.000 0.254 24 D C -1.750 174.596 176.300 0.076 0.000 1.248 24 D CA -0.205 53.837 54.000 0.070 0.000 0.843 24 D CB 0.145 40.849 40.800 -0.161 0.000 1.332 24 D HN 0.163 nan 8.370 nan 0.000 0.523 25 Y N 1.853 122.182 120.300 0.048 0.000 2.433 25 Y HA 0.525 5.073 4.550 -0.004 0.000 0.337 25 Y C 0.608 176.530 175.900 0.037 0.000 1.026 25 Y CA 0.412 58.540 58.100 0.047 0.000 1.037 25 Y CB 1.409 39.929 38.460 0.100 0.000 1.245 25 Y HN 0.464 nan 8.280 nan 0.000 0.443 26 G N 2.570 111.278 108.800 -0.153 0.000 2.569 26 G HA2 -0.308 3.648 3.960 -0.007 0.000 0.259 26 G HA3 -0.308 3.648 3.960 -0.007 0.000 0.259 26 G C 0.606 175.530 174.900 0.039 0.000 1.263 26 G CA 0.064 45.152 45.100 -0.020 0.000 0.928 26 G HN 0.970 nan 8.290 nan 0.000 0.572 27 c N -1.499 117.172 118.600 0.119 0.000 2.791 27 c HA 0.439 5.005 4.570 -0.007 0.000 0.288 27 c C 1.992 175.976 174.090 -0.177 0.000 1.271 27 c CA 1.255 57.578 56.329 -0.010 0.000 1.726 27 c CB -0.854 41.672 42.510 0.026 0.000 2.145 27 c HN 0.510 nan 8.230 nan 0.000 0.572 28 Y N -0.631 119.737 120.300 0.113 0.000 2.483 28 Y HA 0.264 4.812 4.550 -0.004 0.000 0.258 28 Y C 1.686 177.689 175.900 0.172 0.000 1.083 28 Y CA -0.483 57.694 58.100 0.129 0.000 1.283 28 Y CB -0.495 38.038 38.460 0.120 0.000 1.178 28 Y HN 0.156 nan 8.280 nan 0.000 0.515 29 c N 0.640 119.440 118.600 0.333 0.000 2.656 29 c HA 0.501 5.067 4.570 -0.007 0.000 0.391 29 c C 1.774 176.023 174.090 0.265 0.000 1.300 29 c CA 0.880 57.403 56.329 0.324 0.000 2.302 29 c CB 0.155 42.868 42.510 0.338 0.000 2.655 29 c HN 0.921 nan 8.230 nan 0.000 0.656 30 G N 1.385 110.357 108.800 0.285 0.000 4.492 30 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.265 30 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.265 30 G C 0.527 175.561 174.900 0.222 0.000 1.702 30 G CA 0.696 45.940 45.100 0.240 0.000 1.266 30 G HN 0.796 nan 8.290 nan 0.000 0.643 31 R N -0.566 120.037 120.500 0.171 0.000 5.479 31 R HA 0.402 4.738 4.340 -0.007 0.000 0.094 31 R C 1.150 177.517 176.300 0.112 0.000 0.906 31 R CA 0.653 56.848 56.100 0.158 0.000 0.776 31 R CB -0.563 29.821 30.300 0.139 0.000 1.106 31 R HN 1.169 nan 8.270 nan 0.000 0.381 32 G N 1.185 110.021 108.800 0.060 0.000 2.354 32 G HA2 0.435 4.391 3.960 -0.007 0.000 0.266 32 G HA3 0.435 4.391 3.960 -0.007 0.000 0.266 32 G C -0.055 174.774 174.900 -0.118 0.000 1.242 32 G CA 0.271 45.375 45.100 0.006 0.000 0.923 32 G HN 0.439 nan 8.290 nan 0.000 0.476 33 G N 0.435 109.117 108.800 -0.197 0.000 2.502 33 G HA2 0.705 4.661 3.960 -0.007 0.000 0.305 33 G HA3 0.705 4.661 3.960 -0.007 0.000 0.305 33 G C -0.166 174.322 174.900 -0.687 0.000 1.190 33 G CA 0.219 44.811 45.100 -0.846 0.000 0.933 33 G HN 1.663 nan 8.290 nan 0.000 0.503 34 S N -1.559 113.524 115.700 -1.027 0.000 2.678 34 S HA 0.670 5.136 4.470 -0.007 0.000 0.290 34 S C 0.069 174.623 174.600 -0.077 0.000 1.047 34 S CA 0.379 58.420 58.200 -0.265 0.000 0.851 34 S CB 0.940 64.043 63.200 -0.162 0.000 1.058 34 S HN 2.749 nan 8.310 nan 0.000 0.451 35 G N 1.461 110.338 108.800 0.127 0.000 2.642 35 G HA2 0.023 3.979 3.960 -0.007 0.000 0.231 35 G HA3 0.023 3.979 3.960 -0.007 0.000 0.231 35 G C -0.273 174.791 174.900 0.273 0.000 1.338 35 G CA -0.244 44.949 45.100 0.155 0.000 0.883 35 G HN 1.727 nan 8.290 nan 0.000 0.570 36 T N 2.767 117.430 114.554 0.181 0.000 2.817 36 T HA 0.502 4.848 4.350 -0.007 0.000 0.293 36 T C -0.998 173.813 174.700 0.185 0.000 0.964 36 T CA -0.201 61.984 62.100 0.142 0.000 1.085 36 T CB 1.623 70.535 68.868 0.074 0.000 0.921 36 T HN 0.390 nan 8.240 nan 0.000 0.502 37 P HA -0.148 nan 4.420 nan 0.000 0.219 37 P C 1.235 178.617 177.300 0.137 0.000 1.147 37 P CA 0.857 64.023 63.100 0.110 0.000 0.821 37 P CB -0.021 31.662 31.700 -0.029 0.000 0.771 38 V N -3.485 116.482 119.914 0.089 0.000 0.922 38 V HA -0.334 3.782 4.120 -0.007 0.000 0.044 38 V C 0.466 176.595 176.094 0.060 0.000 2.417 38 V CA 2.252 64.587 62.300 0.059 0.000 3.362 38 V CB -1.444 30.407 31.823 0.047 0.000 1.327 38 V HN 0.405 nan 8.190 nan 0.000 1.064 39 D N -2.796 117.659 120.400 0.092 0.000 2.683 39 D HA 0.285 4.921 4.640 -0.007 0.000 0.246 39 D C 0.194 176.553 176.300 0.099 0.000 1.238 39 D CA 0.022 54.084 54.000 0.104 0.000 0.759 39 D CB 1.069 41.973 40.800 0.173 0.000 1.349 39 D HN -0.070 nan 8.370 nan 0.000 0.426 40 D N 0.539 120.987 120.400 0.081 0.000 2.097 40 D HA -0.123 4.513 4.640 -0.007 0.000 0.195 40 D C 1.878 178.229 176.300 0.085 0.000 0.989 40 D CA 0.864 54.905 54.000 0.068 0.000 0.827 40 D CB 0.170 41.004 40.800 0.058 0.000 0.966 40 D HN 0.310 nan 8.370 nan 0.000 0.456 41 L N 1.455 122.728 121.223 0.084 0.000 2.012 41 L HA -0.171 4.165 4.340 -0.007 0.000 0.210 41 L C 1.764 178.682 176.870 0.079 0.000 1.073 41 L CA 1.925 56.786 54.840 0.035 0.000 0.748 41 L CB -0.841 41.155 42.059 -0.105 0.000 0.891 41 L HN -0.147 nan 8.230 nan 0.000 0.431 42 D N -0.526 119.979 120.400 0.174 0.000 2.117 42 D HA -0.226 4.410 4.640 -0.007 0.000 0.197 42 D C 2.348 178.746 176.300 0.163 0.000 0.987 42 D CA 0.929 55.073 54.000 0.240 0.000 0.829 42 D CB -0.124 40.854 40.800 0.296 0.000 0.961 42 D HN 0.304 nan 8.370 nan 0.000 0.460 43 R N -0.177 120.380 120.500 0.094 0.000 2.127 43 R HA -0.142 4.194 4.340 -0.007 0.000 0.238 43 R C 2.328 178.660 176.300 0.054 0.000 1.134 43 R CA 1.219 57.331 56.100 0.019 0.000 0.975 43 R CB -0.492 29.817 30.300 0.015 0.000 0.865 43 R HN 0.289 nan 8.270 nan 0.000 0.447 44 c N -0.519 118.160 118.600 0.132 0.000 2.413 44 c HA -0.164 4.402 4.570 -0.007 0.000 0.276 44 c C 2.935 177.172 174.090 0.244 0.000 1.236 44 c CA 0.612 57.062 56.329 0.202 0.000 1.735 44 c CB -0.994 41.742 42.510 0.376 0.000 2.031 44 c HN 0.654 nan 8.230 nan 0.000 0.474 45 c N -0.042 118.747 118.600 0.315 0.000 2.429 45 c HA -0.167 4.399 4.570 -0.007 0.000 0.277 45 c C 2.777 177.015 174.090 0.247 0.000 1.262 45 c CA 1.382 57.916 56.329 0.341 0.000 1.733 45 c CB -1.647 41.084 42.510 0.368 0.000 2.010 45 c HN 0.715 nan 8.230 nan 0.000 0.483 46 Q N 0.741 120.616 119.800 0.125 0.000 2.050 46 Q HA -0.177 4.159 4.340 -0.007 0.000 0.202 46 Q C 2.167 178.154 176.000 -0.020 0.000 0.980 46 Q CA 1.998 57.769 55.803 -0.055 0.000 0.840 46 Q CB -0.087 28.330 28.738 -0.535 0.000 0.898 46 Q HN 0.517 nan 8.270 nan 0.000 0.424 47 V N 0.872 120.779 119.914 -0.012 0.000 2.407 47 V HA -0.273 3.843 4.120 -0.007 0.000 0.248 47 V C 2.430 178.508 176.094 -0.028 0.000 1.055 47 V CA 2.134 64.421 62.300 -0.021 0.000 1.049 47 V CB -0.927 30.890 31.823 -0.010 0.000 0.662 47 V HN 0.569 nan 8.190 nan 0.000 0.455 48 H N -0.145 118.853 119.070 -0.120 0.000 2.421 48 H HA -0.177 4.374 4.556 -0.007 0.000 0.298 48 H C 2.042 177.162 175.328 -0.346 0.000 1.087 48 H CA 1.899 57.777 56.048 -0.283 0.000 1.330 48 H CB 0.207 29.800 29.762 -0.282 0.000 1.388 48 H HN 0.462 nan 8.280 nan 0.000 0.526 49 D N 0.039 120.359 120.400 -0.133 0.000 2.091 49 D HA -0.128 4.508 4.640 -0.007 0.000 0.199 49 D C 2.064 178.324 176.300 -0.067 0.000 0.980 49 D CA 0.574 54.515 54.000 -0.098 0.000 0.831 49 D CB -0.401 40.456 40.800 0.095 0.000 0.987 49 D HN 0.330 nan 8.370 nan 0.000 0.460 50 N N 0.250 118.929 118.700 -0.036 0.000 2.091 50 N HA -0.187 4.549 4.740 -0.007 0.000 0.193 50 N C 1.954 177.443 175.510 -0.035 0.000 1.021 50 N CA 0.753 53.790 53.050 -0.020 0.000 0.862 50 N CB -0.660 37.812 38.487 -0.026 0.000 1.018 50 N HN 0.237 nan 8.380 nan 0.000 0.429 51 c N 0.606 119.148 118.600 -0.096 0.000 2.413 51 c HA -0.147 4.419 4.570 -0.007 0.000 0.276 51 c C 2.548 176.653 174.090 0.024 0.000 1.236 51 c CA 0.397 56.673 56.329 -0.089 0.000 1.735 51 c CB -1.413 40.979 42.510 -0.196 0.000 2.031 51 c HN 0.388 nan 8.230 nan 0.000 0.474 52 Y N 1.676 121.842 120.300 -0.223 0.000 2.200 52 Y HA -0.063 4.483 4.550 -0.007 0.000 0.290 52 Y C 2.534 178.378 175.900 -0.094 0.000 1.137 52 Y CA 1.306 59.296 58.100 -0.184 0.000 1.163 52 Y CB -1.154 37.181 38.460 -0.209 0.000 0.988 52 Y HN 0.450 nan 8.280 nan 0.000 0.518 53 N N 0.312 119.075 118.700 0.104 0.000 2.104 53 N HA -0.162 4.574 4.740 -0.007 0.000 0.190 53 N C 1.699 177.227 175.510 0.030 0.000 1.024 53 N CA 1.247 54.332 53.050 0.057 0.000 0.853 53 N CB -0.153 38.361 38.487 0.046 0.000 1.008 53 N HN 0.381 nan 8.380 nan 0.000 0.424 54 E N 1.235 121.448 120.200 0.021 0.000 2.015 54 E HA -0.033 4.313 4.350 -0.007 0.000 0.191 54 E C 1.989 178.588 176.600 -0.001 0.000 0.991 54 E CA 0.821 57.225 56.400 0.005 0.000 0.802 54 E CB -0.509 29.189 29.700 -0.004 0.000 0.759 54 E HN 0.298 nan 8.360 nan 0.000 0.447 55 A N 1.359 124.178 122.820 -0.001 0.000 2.032 55 A HA -0.226 4.090 4.320 -0.007 0.000 0.221 55 A C 1.921 179.481 177.584 -0.039 0.000 1.165 55 A CA 1.593 53.614 52.037 -0.027 0.000 0.645 55 A CB -0.528 18.445 19.000 -0.046 0.000 0.807 55 A HN 0.237 nan 8.150 nan 0.000 0.453 56 E N -0.469 119.714 120.200 -0.029 0.000 2.418 56 E HA -0.104 4.242 4.350 -0.007 0.000 0.197 56 E C 1.650 178.240 176.600 -0.016 0.000 1.026 56 E CA 0.641 57.024 56.400 -0.028 0.000 0.862 56 E CB -0.026 29.667 29.700 -0.013 0.000 0.799 56 E HN 0.633 nan 8.360 nan 0.000 0.518 57 K N 0.433 120.826 120.400 -0.011 0.000 2.217 57 K HA -0.004 4.312 4.320 -0.007 0.000 0.202 57 K C 0.721 177.314 176.600 -0.012 0.000 1.051 57 K CA 0.412 56.694 56.287 -0.008 0.000 0.952 57 K CB 0.086 32.583 32.500 -0.005 0.000 0.736 57 K HN 0.117 nan 8.250 nan 0.000 0.453 58 I N 2.057 122.617 120.570 -0.016 0.000 2.618 58 I HA -0.093 4.072 4.170 -0.007 0.000 0.284 58 I C 0.715 176.822 176.117 -0.017 0.000 1.146 58 I CA -0.171 61.119 61.300 -0.017 0.000 1.425 58 I CB 0.764 38.752 38.000 -0.020 0.000 1.383 58 I HN 0.030 nan 8.210 nan 0.000 0.562 59 S N 5.294 120.986 115.700 -0.014 0.000 2.885 59 S HA 0.047 4.513 4.470 -0.007 0.000 0.334 59 S C 1.291 175.880 174.600 -0.018 0.000 1.224 59 S CA 0.677 58.868 58.200 -0.015 0.000 1.080 59 S CB -0.405 62.788 63.200 -0.012 0.000 0.801 59 S HN 1.107 nan 8.310 nan 0.000 0.510 60 G N 3.584 112.371 108.800 -0.021 0.000 2.212 60 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.267 60 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.267 60 G C 0.476 175.360 174.900 -0.027 0.000 1.002 60 G CA 0.291 45.375 45.100 -0.026 0.000 0.729 60 G HN 1.056 nan 8.290 nan 0.000 0.517 61 c N 1.073 119.657 118.600 -0.027 0.000 2.442 61 c HA 0.561 5.127 4.570 -0.007 0.000 0.362 61 c C 0.497 174.563 174.090 -0.040 0.000 1.242 61 c CA -0.984 55.326 56.329 -0.032 0.000 1.741 61 c CB -1.017 41.470 42.510 -0.039 0.000 2.378 61 c HN 0.413 nan 8.230 nan 0.000 0.549 62 N N 7.606 126.293 118.700 -0.021 0.000 2.817 62 N HA 0.284 5.020 4.740 -0.007 0.000 0.234 62 N C -1.821 173.679 175.510 -0.017 0.000 1.066 62 N CA -1.346 51.716 53.050 0.020 0.000 0.926 62 N CB 1.179 39.715 38.487 0.082 0.000 1.176 62 N HN 0.443 nan 8.380 nan 0.000 0.506 63 P HA -0.233 nan 4.420 nan 0.000 0.218 63 P C 1.203 178.292 177.300 -0.352 0.000 1.154 63 P CA 1.318 64.138 63.100 -0.466 0.000 0.872 63 P CB 0.398 31.454 31.700 -1.074 0.000 0.790 64 R N -1.603 118.762 120.500 -0.226 0.000 2.096 64 R HA -0.043 4.293 4.340 -0.007 0.000 0.235 64 R C 2.002 178.092 176.300 -0.349 0.000 1.127 64 R CA 1.396 57.342 56.100 -0.257 0.000 0.968 64 R CB -1.294 28.819 30.300 -0.313 0.000 0.861 64 R HN 0.346 nan 8.270 nan 0.000 0.440 65 F N 0.189 120.095 119.950 -0.074 0.000 2.731 65 F HA 0.241 4.764 4.527 -0.007 0.000 0.298 65 F C 1.013 176.767 175.800 -0.075 0.000 1.106 65 F CA -0.761 57.203 58.000 -0.060 0.000 1.329 65 F CB -0.107 38.865 39.000 -0.046 0.000 1.100 65 F HN -0.234 nan 8.300 nan 0.000 0.592 66 R N 1.368 121.916 120.500 0.080 0.000 2.421 66 R HA 0.153 4.489 4.340 -0.007 0.000 0.305 66 R C -0.586 175.680 176.300 -0.058 0.000 1.039 66 R CA 0.385 56.502 56.100 0.029 0.000 1.003 66 R CB -0.169 30.150 30.300 0.032 0.000 0.959 66 R HN -0.080 nan 8.270 nan 0.000 0.427 67 T N 7.105 121.625 114.554 -0.058 0.000 2.727 67 T HA 0.257 4.603 4.350 -0.007 0.000 0.298 67 T C -0.652 174.011 174.700 -0.063 0.000 0.942 67 T CA -0.191 61.819 62.100 -0.151 0.000 0.997 67 T CB -0.155 68.669 68.868 -0.072 0.000 0.917 67 T HN 0.487 nan 8.240 nan 0.000 0.487 68 Y N 0.958 121.299 120.300 0.069 0.000 2.593 68 Y HA 0.807 5.353 4.550 -0.007 0.000 0.330 68 Y C 0.475 176.460 175.900 0.142 0.000 1.223 68 Y CA -1.979 56.165 58.100 0.073 0.000 1.350 68 Y CB 0.364 38.846 38.460 0.037 0.000 1.499 68 Y HN 0.411 nan 8.280 nan 0.000 0.554 69 S N 0.730 116.703 115.700 0.456 0.000 2.473 69 S HA 0.715 5.181 4.470 -0.007 0.000 0.307 69 S C -1.528 173.327 174.600 0.426 0.000 1.094 69 S CA -0.388 58.023 58.200 0.353 0.000 1.070 69 S CB -0.147 63.160 63.200 0.178 0.000 1.019 69 S HN 0.812 nan 8.310 nan 0.000 0.480 70 Y N 1.469 121.872 120.300 0.173 0.000 2.788 70 Y HA 0.741 5.287 4.550 -0.006 0.000 0.335 70 Y C -1.588 174.363 175.900 0.085 0.000 1.287 70 Y CA -1.168 56.995 58.100 0.105 0.000 1.068 70 Y CB 0.576 39.102 38.460 0.110 0.000 1.340 70 Y HN 0.668 nan 8.280 nan 0.000 0.449 71 E N 0.794 120.895 120.200 -0.165 0.000 2.321 71 E HA 0.522 4.868 4.350 -0.007 0.000 0.278 71 E C -2.051 174.498 176.600 -0.084 0.000 0.902 71 E CA -1.003 55.220 56.400 -0.295 0.000 0.758 71 E CB 2.008 31.628 29.700 -0.133 0.000 1.213 71 E HN 1.047 nan 8.360 nan 0.000 0.426 72 c N 3.370 121.904 118.600 -0.110 0.000 2.271 72 c HA 0.632 5.198 4.570 -0.007 0.000 0.323 72 c C -0.591 173.497 174.090 -0.004 0.000 1.245 72 c CA 0.135 56.479 56.329 0.026 0.000 1.548 72 c CB -0.414 42.144 42.510 0.080 0.000 2.214 72 c HN 0.689 nan 8.230 nan 0.000 0.477 73 T N 5.088 119.647 114.554 0.008 0.000 2.833 73 T HA 0.611 4.957 4.350 -0.007 0.000 0.297 73 T C 0.328 175.033 174.700 0.008 0.000 1.015 73 T CA 0.629 62.730 62.100 0.002 0.000 0.963 73 T CB 1.143 70.010 68.868 -0.002 0.000 0.955 73 T HN 1.908 nan 8.240 nan 0.000 0.449 74 A N 2.483 125.307 122.820 0.007 0.000 2.362 74 A HA 0.078 4.394 4.320 -0.007 0.000 0.290 74 A C 1.741 179.332 177.584 0.011 0.000 1.441 74 A CA 1.237 53.280 52.037 0.009 0.000 0.743 74 A CB -1.940 17.064 19.000 0.006 0.000 1.125 74 A HN 2.264 nan 8.150 nan 0.000 0.378 75 G N -1.252 107.557 108.800 0.015 0.000 2.284 75 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.261 75 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.261 75 G C 0.587 175.499 174.900 0.019 0.000 0.997 75 G CA 1.080 46.189 45.100 0.016 0.000 0.621 75 G HN 1.968 nan 8.290 nan 0.000 0.534 76 T N 1.980 116.546 114.554 0.021 0.000 2.780 76 T HA 0.581 4.927 4.350 -0.007 0.000 0.294 76 T C 0.402 175.129 174.700 0.044 0.000 0.949 76 T CA -0.137 61.978 62.100 0.024 0.000 1.074 76 T CB 1.395 70.273 68.868 0.017 0.000 0.910 76 T HN 0.310 nan 8.240 nan 0.000 0.501 77 L N 3.633 124.883 121.223 0.045 0.000 2.289 77 L HA 0.511 4.847 4.340 -0.007 0.000 0.285 77 L C 0.193 177.103 176.870 0.067 0.000 1.049 77 L CA -0.452 54.438 54.840 0.084 0.000 0.804 77 L CB 1.403 43.489 42.059 0.045 0.000 1.195 77 L HN 0.638 nan 8.230 nan 0.000 0.428 78 T N 1.444 116.067 114.554 0.116 0.000 3.011 78 T HA 0.243 4.589 4.350 -0.007 0.000 0.303 78 T C -0.717 174.049 174.700 0.110 0.000 0.997 78 T CA -0.402 61.742 62.100 0.074 0.000 1.007 78 T CB 1.156 70.054 68.868 0.050 0.000 1.017 78 T HN 0.455 nan 8.240 nan 0.000 0.443 79 c N 4.051 122.675 118.600 0.041 0.000 2.415 79 c HA 0.613 5.179 4.570 -0.007 0.000 0.369 79 c C 1.591 175.705 174.090 0.041 0.000 1.279 79 c CA -0.683 55.664 56.329 0.030 0.000 1.886 79 c CB -0.551 41.910 42.510 -0.083 0.000 2.468 79 c HN 1.017 nan 8.230 nan 0.000 0.553 80 T N 0.872 115.471 114.554 0.076 0.000 2.849 80 T HA 0.384 4.730 4.350 -0.007 0.000 0.284 80 T C 1.325 176.048 174.700 0.038 0.000 1.004 80 T CA 0.147 62.279 62.100 0.053 0.000 1.021 80 T CB 1.249 70.153 68.868 0.060 0.000 1.013 80 T HN 0.771 nan 8.240 nan 0.000 0.527 81 G N 0.705 109.521 108.800 0.027 0.000 2.484 81 G HA2 -0.138 3.818 3.960 -0.007 0.000 0.218 81 G HA3 -0.138 3.818 3.960 -0.007 0.000 0.218 81 G C 1.468 176.383 174.900 0.025 0.000 1.130 81 G CA 0.370 45.482 45.100 0.020 0.000 0.784 81 G HN 0.888 nan 8.290 nan 0.000 0.543 82 R N 0.828 121.347 120.500 0.033 0.000 2.377 82 R HA 0.049 4.385 4.340 -0.007 0.000 0.207 82 R C 0.370 176.695 176.300 0.042 0.000 1.075 82 R CA 0.164 56.284 56.100 0.034 0.000 1.035 82 R CB -0.733 29.588 30.300 0.035 0.000 0.857 82 R HN 0.161 nan 8.270 nan 0.000 0.475 83 N N 1.263 119.991 118.700 0.047 0.000 2.483 83 N HA 0.043 4.779 4.740 -0.007 0.000 0.269 83 N C -0.508 175.021 175.510 0.032 0.000 1.209 83 N CA -0.233 52.850 53.050 0.054 0.000 0.969 83 N CB 0.736 39.259 38.487 0.060 0.000 1.173 83 N HN 0.419 nan 8.380 nan 0.000 0.475 84 N N -0.835 117.883 118.700 0.030 0.000 2.604 84 N HA 0.434 5.170 4.740 -0.007 0.000 0.297 84 N C 0.846 176.362 175.510 0.010 0.000 1.266 84 N CA -0.520 52.541 53.050 0.017 0.000 0.961 84 N CB -0.092 38.404 38.487 0.015 0.000 1.166 84 N HN 0.374 nan 8.380 nan 0.000 0.601 85 A N -0.306 122.516 122.820 0.003 0.000 1.881 85 A HA -0.272 4.044 4.320 -0.007 0.000 0.219 85 A C 2.477 180.057 177.584 -0.007 0.000 1.215 85 A CA 2.329 54.363 52.037 -0.004 0.000 0.648 85 A CB -1.583 17.413 19.000 -0.006 0.000 0.832 85 A HN 0.828 nan 8.150 nan 0.000 0.455 86 c N -0.977 117.621 118.600 -0.003 0.000 2.442 86 c HA 0.092 4.658 4.570 -0.007 0.000 0.279 86 c C 3.195 177.289 174.090 0.007 0.000 1.237 86 c CA 1.555 57.880 56.329 -0.007 0.000 1.722 86 c CB -1.450 41.057 42.510 -0.005 0.000 2.056 86 c HN 0.742 nan 8.230 nan 0.000 0.469 87 A N 0.509 123.352 122.820 0.038 0.000 1.908 87 A HA 0.041 4.357 4.320 -0.007 0.000 0.218 87 A C 2.490 180.096 177.584 0.037 0.000 1.181 87 A CA 2.564 54.658 52.037 0.094 0.000 0.627 87 A CB -1.227 17.848 19.000 0.125 0.000 0.818 87 A HN 0.964 nan 8.150 nan 0.000 0.445 88 A N -0.542 122.279 122.820 0.002 0.000 1.877 88 A HA -0.070 4.246 4.320 -0.007 0.000 0.216 88 A C 2.468 180.008 177.584 -0.075 0.000 1.186 88 A CA 2.128 54.142 52.037 -0.038 0.000 0.620 88 A CB -0.915 18.072 19.000 -0.022 0.000 0.822 88 A HN 0.480 nan 8.150 nan 0.000 0.443 89 S N -0.354 115.314 115.700 -0.053 0.000 2.348 89 S HA -0.137 4.329 4.470 -0.007 0.000 0.221 89 S C 1.909 176.461 174.600 -0.080 0.000 1.033 89 S CA 1.486 59.651 58.200 -0.059 0.000 1.010 89 S CB -0.622 62.554 63.200 -0.041 0.000 0.891 89 S HN 0.326 nan 8.310 nan 0.000 0.442 90 V N 0.963 120.833 119.914 -0.074 0.000 2.343 90 V HA -0.232 3.884 4.120 -0.007 0.000 0.247 90 V C 2.573 178.548 176.094 -0.198 0.000 1.051 90 V CA 1.667 63.926 62.300 -0.068 0.000 1.036 90 V CB -0.839 30.971 31.823 -0.022 0.000 0.654 90 V HN 0.727 nan 8.190 nan 0.000 0.451 91 c N 0.337 118.683 118.600 -0.424 0.000 2.413 91 c HA -0.213 4.353 4.570 -0.007 0.000 0.277 91 c C 2.562 176.350 174.090 -0.503 0.000 1.265 91 c CA 1.778 57.546 56.329 -0.935 0.000 1.752 91 c CB -1.084 40.927 42.510 -0.832 0.000 1.998 91 c HN 0.718 nan 8.230 nan 0.000 0.489 92 D N -0.835 119.395 120.400 -0.283 0.000 2.144 92 D HA -0.101 4.535 4.640 -0.007 0.000 0.200 92 D C 2.189 178.389 176.300 -0.166 0.000 0.978 92 D CA 1.510 55.397 54.000 -0.190 0.000 0.833 92 D CB -0.172 40.554 40.800 -0.124 0.000 0.961 92 D HN 0.583 nan 8.370 nan 0.000 0.470 93 c N 0.525 119.037 118.600 -0.146 0.000 2.413 93 c HA -0.119 4.447 4.570 -0.007 0.000 0.278 93 c C 2.261 176.266 174.090 -0.142 0.000 1.224 93 c CA 0.724 56.972 56.329 -0.135 0.000 1.732 93 c CB -0.831 41.605 42.510 -0.123 0.000 2.050 93 c HN 0.450 nan 8.230 nan 0.000 0.463 94 D N 0.019 120.304 120.400 -0.190 0.000 2.104 94 D HA -0.152 4.484 4.640 -0.007 0.000 0.194 94 D C 2.270 178.446 176.300 -0.207 0.000 0.994 94 D CA 1.107 54.918 54.000 -0.315 0.000 0.830 94 D CB -0.596 40.068 40.800 -0.227 0.000 0.959 94 D HN 0.503 nan 8.370 nan 0.000 0.452 95 R N 0.663 121.029 120.500 -0.224 0.000 2.096 95 R HA -0.124 4.212 4.340 -0.007 0.000 0.240 95 R C 2.469 178.675 176.300 -0.157 0.000 1.139 95 R CA 1.019 57.009 56.100 -0.182 0.000 0.952 95 R CB -0.367 29.825 30.300 -0.180 0.000 0.854 95 R HN 0.190 nan 8.270 nan 0.000 0.436 96 L N 0.023 121.155 121.223 -0.152 0.000 2.217 96 L HA -0.049 4.287 4.340 -0.007 0.000 0.211 96 L C 2.638 179.395 176.870 -0.187 0.000 1.107 96 L CA 0.863 55.624 54.840 -0.132 0.000 0.783 96 L CB -0.411 41.589 42.059 -0.099 0.000 0.919 96 L HN 0.350 nan 8.230 nan 0.000 0.442 97 A N 0.246 122.895 122.820 -0.286 0.000 1.873 97 A HA -0.120 4.196 4.320 -0.007 0.000 0.215 97 A C 2.563 179.638 177.584 -0.849 0.000 1.186 97 A CA 1.487 53.176 52.037 -0.579 0.000 0.616 97 A CB -0.664 17.840 19.000 -0.826 0.000 0.823 97 A HN 0.352 nan 8.150 nan 0.000 0.442 98 A N 0.026 122.498 122.820 -0.579 0.000 1.948 98 A HA -0.145 4.171 4.320 -0.007 0.000 0.220 98 A C 2.109 179.569 177.584 -0.207 0.000 1.177 98 A CA 1.699 53.474 52.037 -0.437 0.000 0.636 98 A CB -0.667 18.194 19.000 -0.231 0.000 0.815 98 A HN 0.530 nan 8.150 nan 0.000 0.449 99 I N -1.317 119.161 120.570 -0.152 0.000 2.286 99 I HA -0.248 3.918 4.170 -0.007 0.000 0.245 99 I C 2.628 178.739 176.117 -0.010 0.000 1.104 99 I CA 1.070 62.334 61.300 -0.060 0.000 1.397 99 I CB -0.508 37.461 38.000 -0.053 0.000 1.072 99 I HN 0.513 nan 8.210 nan 0.000 0.417 100 c N 0.806 119.391 118.600 -0.026 0.000 2.422 100 c HA -0.185 4.381 4.570 -0.007 0.000 0.279 100 c C 2.799 177.030 174.090 0.235 0.000 1.305 100 c CA 0.598 56.972 56.329 0.076 0.000 1.757 100 c CB -1.048 41.499 42.510 0.061 0.000 1.962 100 c HN 0.386 nan 8.230 nan 0.000 0.499 101 F N 1.670 121.564 119.950 -0.095 0.000 2.060 101 F HA 0.074 4.597 4.527 -0.006 0.000 0.295 101 F C 2.648 178.426 175.800 -0.037 0.000 1.120 101 F CA 1.257 59.183 58.000 -0.123 0.000 1.205 101 F CB -1.688 37.081 39.000 -0.385 0.000 0.986 101 F HN 0.230 nan 8.300 nan 0.000 0.470 102 A N -0.234 122.681 122.820 0.159 0.000 2.178 102 A HA 0.012 4.328 4.320 -0.007 0.000 0.218 102 A C 2.406 180.037 177.584 0.080 0.000 1.157 102 A CA 1.593 53.686 52.037 0.094 0.000 0.689 102 A CB -1.360 17.669 19.000 0.048 0.000 0.787 102 A HN 0.423 nan 8.150 nan 0.000 0.465 103 G N -1.436 107.416 108.800 0.087 0.000 2.719 103 G HA2 0.429 4.385 3.960 -0.007 0.000 0.211 103 G HA3 0.429 4.385 3.960 -0.007 0.000 0.211 103 G C 0.605 175.549 174.900 0.073 0.000 1.140 103 G CA 0.671 45.811 45.100 0.067 0.000 0.790 103 G HN 0.753 nan 8.290 nan 0.000 0.529 104 A N 0.654 123.530 122.820 0.094 0.000 2.303 104 A HA 0.745 5.061 4.320 -0.007 0.000 0.317 104 A C -2.529 175.107 177.584 0.086 0.000 1.149 104 A CA -1.208 50.879 52.037 0.082 0.000 0.822 104 A CB 0.788 19.838 19.000 0.083 0.000 1.131 104 A HN 0.115 nan 8.150 nan 0.000 0.493 105 P HA 0.237 nan 4.420 nan 0.000 0.279 105 P C -1.286 176.076 177.300 0.104 0.000 1.239 105 P CA 0.099 63.251 63.100 0.088 0.000 0.789 105 P CB 0.256 31.995 31.700 0.065 0.000 0.933 106 Y N 2.830 123.123 120.300 -0.010 0.000 2.454 106 Y HA 0.255 4.801 4.550 -0.006 0.000 0.345 106 Y C 0.250 176.190 175.900 0.067 0.000 0.970 106 Y CA -0.539 57.540 58.100 -0.035 0.000 1.204 106 Y CB 0.279 38.664 38.460 -0.126 0.000 1.122 106 Y HN 0.265 nan 8.280 nan 0.000 0.514 107 N N 4.972 123.562 118.700 -0.182 0.000 2.469 107 N HA 0.031 4.767 4.740 -0.007 0.000 0.239 107 N C 0.097 175.443 175.510 -0.274 0.000 1.053 107 N CA 0.100 53.072 53.050 -0.129 0.000 0.937 107 N CB 0.731 39.188 38.487 -0.051 0.000 1.163 107 N HN 0.801 nan 8.380 nan 0.000 0.509 108 D N 1.712 122.014 120.400 -0.162 0.000 2.190 108 D HA -0.152 4.484 4.640 -0.007 0.000 0.200 108 D C 1.101 177.345 176.300 -0.092 0.000 0.992 108 D CA 1.128 55.077 54.000 -0.085 0.000 0.854 108 D CB 0.223 41.044 40.800 0.035 0.000 0.936 108 D HN 0.547 nan 8.370 nan 0.000 0.462 109 N N 0.344 118.976 118.700 -0.113 0.000 2.519 109 N HA -0.089 4.647 4.740 -0.007 0.000 0.186 109 N C 0.751 176.142 175.510 -0.199 0.000 1.062 109 N CA 0.574 53.556 53.050 -0.113 0.000 0.910 109 N CB -0.061 38.371 38.487 -0.092 0.000 0.958 109 N HN 0.217 nan 8.380 nan 0.000 0.445 110 N N -0.342 118.140 118.700 -0.364 0.000 2.299 110 N HA -0.018 4.718 4.740 -0.007 0.000 0.187 110 N C -0.121 174.963 175.510 -0.711 0.000 1.099 110 N CA -0.131 52.536 53.050 -0.639 0.000 0.867 110 N CB -0.021 37.856 38.487 -1.015 0.000 0.974 110 N HN 0.224 nan 8.380 nan 0.000 0.477 111 Y N 2.059 122.046 120.300 -0.522 0.000 2.480 111 Y HA 0.041 4.588 4.550 -0.003 0.000 0.338 111 Y C 0.959 176.762 175.900 -0.162 0.000 1.220 111 Y CA -0.154 57.810 58.100 -0.225 0.000 1.430 111 Y CB 0.194 38.633 38.460 -0.034 0.000 1.311 111 Y HN 0.169 nan 8.280 nan 0.000 0.575 112 N N 3.754 122.074 118.700 -0.634 0.000 2.686 112 N HA -0.250 4.486 4.740 -0.007 0.000 0.261 112 N C -0.695 174.678 175.510 -0.229 0.000 1.001 112 N CA 0.977 53.768 53.050 -0.432 0.000 0.764 112 N CB -0.828 37.434 38.487 -0.375 0.000 0.898 112 N HN 0.671 nan 8.380 nan 0.000 0.544 113 I N -2.654 117.796 120.570 -0.200 0.000 2.934 113 I HA 0.375 4.541 4.170 -0.007 0.000 0.315 113 I C 0.497 176.550 176.117 -0.107 0.000 0.997 113 I CA -0.739 60.476 61.300 -0.142 0.000 1.184 113 I CB 0.889 38.802 38.000 -0.146 0.000 1.400 113 I HN -0.139 nan 8.210 nan 0.000 0.549 114 D N 2.477 122.828 120.400 -0.082 0.000 2.422 114 D HA 0.262 4.898 4.640 -0.007 0.000 0.227 114 D C 1.020 177.285 176.300 -0.057 0.000 1.190 114 D CA -0.177 53.785 54.000 -0.063 0.000 0.905 114 D CB 0.488 41.258 40.800 -0.049 0.000 1.034 114 D HN 0.585 nan 8.370 nan 0.000 0.507 115 L N 2.620 123.807 121.223 -0.060 0.000 2.129 115 L HA -0.221 4.115 4.340 -0.007 0.000 0.212 115 L C 2.329 179.173 176.870 -0.042 0.000 1.087 115 L CA 1.094 55.901 54.840 -0.056 0.000 0.757 115 L CB -0.364 41.659 42.059 -0.059 0.000 0.896 115 L HN 0.564 nan 8.230 nan 0.000 0.434 116 Q N 0.253 120.032 119.800 -0.036 0.000 2.124 116 Q HA -0.122 4.214 4.340 -0.007 0.000 0.202 116 Q C 1.139 177.125 176.000 -0.024 0.000 0.977 116 Q CA 1.536 57.323 55.803 -0.027 0.000 0.850 116 Q CB 0.075 28.799 28.738 -0.024 0.000 0.901 116 Q HN 0.503 nan 8.270 nan 0.000 0.429 117 A N -0.354 122.449 122.820 -0.028 0.000 3.154 117 A HA 0.392 4.708 4.320 -0.007 0.000 0.310 117 A C 0.269 177.837 177.584 -0.027 0.000 1.093 117 A CA -0.475 51.547 52.037 -0.024 0.000 1.006 117 A CB 0.482 19.468 19.000 -0.023 0.000 1.084 117 A HN 0.163 nan 8.150 nan 0.000 0.549 118 R N -1.668 118.816 120.500 -0.025 0.000 2.273 118 R HA 0.051 4.387 4.340 -0.007 0.000 0.117 118 R C 0.049 176.342 176.300 -0.011 0.000 0.876 118 R CA 0.875 56.960 56.100 -0.024 0.000 2.412 118 R CB -0.187 30.087 30.300 -0.042 0.000 1.475 118 R HN 0.473 nan 8.270 nan 0.000 0.504 119 c N 1.739 120.330 118.600 -0.016 0.000 2.994 119 c HA 0.408 4.974 4.570 -0.007 0.000 0.284 119 c C 0.634 174.723 174.090 -0.003 0.000 1.404 119 c CA -0.736 55.588 56.329 -0.008 0.000 1.775 119 c CB -1.300 41.181 42.510 -0.049 0.000 2.458 119 c HN 0.253 nan 8.230 nan 0.000 0.593 120 N N 0.000 118.700 118.700 -0.000 0.000 1.763 120 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 120 N CA 0.000 53.053 53.050 0.004 0.000 0.885 120 N CB 0.000 38.488 38.487 0.001 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667