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 3fin_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.299 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 R N 2.331 122.830 120.500 -0.001 0.000 2.198 3 R HA 0.726 5.066 4.340 -0.000 0.000 0.339 3 R C -0.522 175.778 176.300 -0.001 0.000 1.020 3 R CA -0.379 55.721 56.100 -0.001 0.000 0.864 3 R CB 0.730 31.030 30.300 -0.000 0.000 1.105 3 R HN 0.538 nan 8.270 nan 0.000 0.463 4 A N 6.354 129.173 122.820 -0.001 0.000 2.527 4 A HA 0.206 4.526 4.320 -0.000 0.000 0.313 4 A C -0.065 177.519 177.584 -0.001 0.000 1.410 4 A CA -0.435 51.601 52.037 -0.002 0.000 1.060 4 A CB 0.087 19.085 19.000 -0.002 0.000 1.137 4 A HN 0.739 nan 8.150 nan 0.000 0.542 5 K N 1.154 121.554 120.400 -0.001 0.000 2.276 5 K HA 0.116 4.436 4.320 -0.000 0.000 0.259 5 K C 1.000 177.600 176.600 -0.000 0.000 1.001 5 K CA 0.279 56.566 56.287 0.000 0.000 0.927 5 K CB 0.447 32.947 32.500 0.001 0.000 0.969 5 K HN 0.654 nan 8.250 nan 0.000 0.490 6 T N 0.580 115.134 114.554 0.001 0.000 2.867 6 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 6 T C 1.498 176.198 174.700 0.000 0.000 1.057 6 T CA 0.980 63.080 62.100 -0.000 0.000 1.136 6 T CB -0.370 68.500 68.868 0.003 0.000 0.874 6 T HN 0.926 nan 8.240 nan 0.000 0.466 7 G N 0.962 109.763 108.800 0.002 0.000 2.952 7 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.346 7 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.346 7 G C 1.149 176.051 174.900 0.004 0.000 1.191 7 G CA 1.073 46.175 45.100 0.003 0.000 0.961 7 G HN 0.457 nan 8.290 nan 0.000 0.588 8 V N 0.129 120.044 119.914 0.002 0.000 2.870 8 V HA 0.111 4.231 4.120 -0.000 0.000 0.232 8 V C 2.655 178.750 176.094 0.001 0.000 1.161 8 V CA 1.563 63.865 62.300 0.003 0.000 1.204 8 V CB 0.041 31.865 31.823 0.002 0.000 1.003 8 V HN 0.922 nan 8.190 nan 0.000 0.499 9 V N 0.788 120.699 119.914 -0.005 0.000 2.475 9 V HA -0.545 3.575 4.120 -0.000 0.000 0.215 9 V C 2.288 178.368 176.094 -0.023 0.000 0.980 9 V CA 3.192 65.484 62.300 -0.014 0.000 1.093 9 V CB -1.449 30.363 31.823 -0.018 0.000 0.968 9 V HN 0.586 nan 8.190 nan 0.000 0.492 10 R N -0.169 120.315 120.500 -0.028 0.000 2.122 10 R HA -0.289 4.051 4.340 -0.000 0.000 0.236 10 R C 2.545 178.842 176.300 -0.005 0.000 1.129 10 R CA 2.649 58.720 56.100 -0.049 0.000 0.925 10 R CB -0.470 29.820 30.300 -0.017 0.000 0.850 10 R HN 0.619 nan 8.270 nan 0.000 0.431 11 R N 0.299 120.826 120.500 0.045 0.000 2.162 11 R HA -0.268 4.071 4.340 -0.000 0.000 0.245 11 R C 2.371 178.710 176.300 0.064 0.000 1.129 11 R CA 2.577 58.722 56.100 0.074 0.000 0.940 11 R CB -0.269 30.057 30.300 0.043 0.000 0.875 11 R HN 0.301 nan 8.270 nan 0.000 0.437 12 R N 0.136 120.651 120.500 0.026 0.000 2.082 12 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 12 R C 2.324 178.632 176.300 0.012 0.000 1.136 12 R CA 1.828 57.938 56.100 0.017 0.000 0.935 12 R CB -0.320 29.981 30.300 0.003 0.000 0.842 12 R HN 0.189 nan 8.270 nan 0.000 0.430 13 K N 0.045 120.428 120.400 -0.028 0.000 2.242 13 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 13 K C 1.835 178.399 176.600 -0.060 0.000 1.045 13 K CA 1.760 58.002 56.287 -0.076 0.000 0.930 13 K CB -0.398 32.006 32.500 -0.159 0.000 0.726 13 K HN 0.571 nan 8.250 nan 0.000 0.462 14 H N 0.284 119.352 119.070 -0.004 0.000 2.388 14 H HA 0.011 4.567 4.556 -0.000 0.000 0.304 14 H C 2.314 177.635 175.328 -0.013 0.000 1.049 14 H CA 0.938 56.981 56.048 -0.008 0.000 1.371 14 H CB 0.280 30.036 29.762 -0.009 0.000 1.436 14 H HN 0.214 nan 8.280 nan 0.000 0.544 15 K N 1.727 122.199 120.400 0.119 0.000 2.089 15 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 15 K C 1.591 178.212 176.600 0.035 0.000 1.048 15 K CA 1.863 58.181 56.287 0.051 0.000 0.926 15 K CB -0.153 32.365 32.500 0.031 0.000 0.714 15 K HN 0.197 nan 8.250 nan 0.000 0.448 16 K N 0.587 121.009 120.400 0.037 0.000 1.987 16 K HA -0.126 4.194 4.320 -0.000 0.000 0.216 16 K C 2.244 178.859 176.600 0.024 0.000 1.051 16 K CA 1.882 58.182 56.287 0.022 0.000 0.942 16 K CB -0.316 32.195 32.500 0.018 0.000 0.722 16 K HN 0.122 nan 8.250 nan 0.000 0.444 17 I N 1.605 122.202 120.570 0.045 0.000 2.248 17 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 17 I C 2.331 178.458 176.117 0.017 0.000 1.107 17 I CA 1.455 62.781 61.300 0.042 0.000 1.373 17 I CB -1.031 37.014 38.000 0.075 0.000 1.055 17 I HN 0.227 nan 8.210 nan 0.000 0.418 18 L N 0.455 121.689 121.223 0.017 0.000 1.961 18 L HA -0.246 4.093 4.340 -0.000 0.000 0.210 18 L C 2.627 179.468 176.870 -0.048 0.000 1.072 18 L CA 1.575 56.404 54.840 -0.018 0.000 0.749 18 L CB -0.699 41.349 42.059 -0.019 0.000 0.889 18 L HN 0.153 nan 8.230 nan 0.000 0.432 19 K N -0.094 120.283 120.400 -0.038 0.000 2.049 19 K HA -0.273 4.046 4.320 -0.000 0.000 0.219 19 K C 2.020 178.568 176.600 -0.087 0.000 1.056 19 K CA 1.598 57.852 56.287 -0.055 0.000 0.946 19 K CB -0.576 31.905 32.500 -0.033 0.000 0.723 19 K HN 0.177 nan 8.250 nan 0.000 0.453 20 L N 0.166 121.352 121.223 -0.062 0.000 2.064 20 L HA -0.223 4.117 4.340 -0.000 0.000 0.216 20 L C 1.886 178.647 176.870 -0.180 0.000 1.077 20 L CA 1.946 56.743 54.840 -0.071 0.000 0.766 20 L CB -1.078 40.974 42.059 -0.013 0.000 0.890 20 L HN 0.267 nan 8.230 nan 0.000 0.435 21 A N -0.825 121.872 122.820 -0.205 0.000 2.797 21 A HA 0.114 4.434 4.320 -0.000 0.000 0.287 21 A C 0.502 177.749 177.584 -0.561 0.000 1.369 21 A CA -0.288 51.465 52.037 -0.473 0.000 0.968 21 A CB -0.223 18.778 19.000 0.002 0.000 1.069 21 A HN -0.001 nan 8.150 nan 0.000 0.571 22 K N -0.323 119.827 120.400 -0.416 0.000 2.218 22 K HA 0.440 4.760 4.320 -0.000 0.000 0.276 22 K C 1.147 177.572 176.600 -0.290 0.000 1.022 22 K CA 0.719 56.846 56.287 -0.267 0.000 0.946 22 K CB 1.101 33.507 32.500 -0.157 0.000 1.000 22 K HN 0.810 nan 8.250 nan 0.000 0.468 23 G N 1.860 110.573 108.800 -0.145 0.000 2.176 23 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.253 23 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.253 23 G C 0.315 175.270 174.900 0.092 0.000 0.979 23 G CA -0.019 45.050 45.100 -0.051 0.000 0.641 23 G HN 0.591 nan 8.290 nan 0.000 0.530 24 Y N -1.123 119.195 120.300 0.029 0.000 2.158 24 Y HA 0.230 4.780 4.550 -0.000 0.000 0.365 24 Y C 1.917 177.877 175.900 0.101 0.000 1.301 24 Y CA -0.570 57.578 58.100 0.080 0.000 1.735 24 Y CB 0.321 38.820 38.460 0.066 0.000 1.509 24 Y HN 0.226 nan 8.280 nan 0.000 0.657 25 W N 0.433 121.830 121.300 0.163 0.000 2.084 25 W HA -0.070 4.590 4.660 -0.000 0.000 0.305 25 W C 0.956 177.508 176.519 0.055 0.000 1.071 25 W CA 1.886 59.275 57.345 0.073 0.000 1.106 25 W CB -0.752 28.723 29.460 0.024 0.000 1.179 25 W HN 0.617 nan 8.180 nan 0.000 0.468 26 G N -0.340 108.479 108.800 0.032 0.000 3.441 26 G HA2 0.113 4.073 3.960 -0.000 0.000 0.195 26 G HA3 0.113 4.073 3.960 -0.000 0.000 0.195 26 G C 0.915 175.815 174.900 0.000 0.000 1.633 26 G CA -0.060 44.965 45.100 -0.124 0.000 0.895 26 G HN 0.217 nan 8.290 nan 0.000 0.654 27 L N 0.647 121.892 121.223 0.037 0.000 2.351 27 L HA -0.103 4.237 4.340 -0.000 0.000 0.220 27 L C 3.000 179.895 176.870 0.041 0.000 1.127 27 L CA 0.670 55.522 54.840 0.019 0.000 0.786 27 L CB -0.402 41.669 42.059 0.020 0.000 0.914 27 L HN 0.342 nan 8.230 nan 0.000 0.443 28 R N 0.241 120.797 120.500 0.093 0.000 2.185 28 R HA -0.149 4.191 4.340 -0.000 0.000 0.247 28 R C 1.620 178.018 176.300 0.163 0.000 1.159 28 R CA 1.659 57.827 56.100 0.114 0.000 0.988 28 R CB -0.304 30.087 30.300 0.153 0.000 0.871 28 R HN 0.475 nan 8.270 nan 0.000 0.458 29 S N -0.817 114.958 115.700 0.124 0.000 2.809 29 S HA 0.277 4.747 4.470 -0.000 0.000 0.248 29 S C 0.396 174.998 174.600 0.003 0.000 1.071 29 S CA -0.745 57.508 58.200 0.090 0.000 1.059 29 S CB 0.663 63.916 63.200 0.088 0.000 0.923 29 S HN 0.047 nan 8.310 nan 0.000 0.516 30 K N 0.488 120.882 120.400 -0.009 0.000 2.588 30 K HA 0.239 4.559 4.320 -0.000 0.000 0.216 30 K C 0.040 176.608 176.600 -0.053 0.000 1.382 30 K CA 0.025 56.289 56.287 -0.038 0.000 1.008 30 K CB 0.919 33.393 32.500 -0.043 0.000 1.138 30 K HN 0.340 nan 8.250 nan 0.000 0.619 31 S N 0.304 115.974 115.700 -0.050 0.000 2.474 31 S HA 0.477 4.947 4.470 -0.000 0.000 0.321 31 S C 1.284 175.810 174.600 -0.123 0.000 1.080 31 S CA -0.435 57.716 58.200 -0.082 0.000 1.106 31 S CB -0.174 62.993 63.200 -0.055 0.000 0.984 31 S HN 0.225 nan 8.310 nan 0.000 0.464 32 F N 5.037 124.847 119.950 -0.233 0.000 2.354 32 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 32 F C 1.984 177.664 175.800 -0.201 0.000 1.052 32 F CA 1.943 59.690 58.000 -0.423 0.000 1.425 32 F CB -1.201 37.132 39.000 -1.111 0.000 1.095 32 F HN 0.964 nan 8.300 nan 0.000 0.560 33 R N -2.202 118.223 120.500 -0.124 0.000 2.561 33 R HA 0.150 4.490 4.340 -0.000 0.000 0.213 33 R C 1.740 177.987 176.300 -0.089 0.000 0.885 33 R CA 0.096 56.152 56.100 -0.073 0.000 1.002 33 R CB -0.425 29.856 30.300 -0.032 0.000 1.432 33 R HN 0.227 nan 8.270 nan 0.000 0.651 34 K N 1.777 122.138 120.400 -0.065 0.000 2.103 34 K HA 0.032 4.352 4.320 -0.000 0.000 0.207 34 K C 2.068 178.633 176.600 -0.057 0.000 1.048 34 K CA 1.679 57.937 56.287 -0.047 0.000 0.930 34 K CB -0.220 32.272 32.500 -0.014 0.000 0.716 34 K HN 0.278 nan 8.250 nan 0.000 0.444 35 A N 1.582 124.377 122.820 -0.040 0.000 1.835 35 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 35 A C 2.279 179.796 177.584 -0.112 0.000 1.199 35 A CA 1.704 53.742 52.037 0.002 0.000 0.615 35 A CB -0.671 18.334 19.000 0.010 0.000 0.838 35 A HN 0.273 nan 8.150 nan 0.000 0.444 36 R N -0.189 120.192 120.500 -0.199 0.000 2.179 36 R HA -0.281 4.059 4.340 -0.000 0.000 0.238 36 R C 2.115 177.869 176.300 -0.909 0.000 1.119 36 R CA 2.471 58.282 56.100 -0.482 0.000 0.915 36 R CB -0.648 29.416 30.300 -0.393 0.000 0.870 36 R HN 0.729 nan 8.270 nan 0.000 0.432 37 E N -0.985 118.814 120.200 -0.668 0.000 2.164 37 E HA -0.260 4.090 4.350 -0.000 0.000 0.206 37 E C 1.946 178.356 176.600 -0.316 0.000 1.032 37 E CA 2.293 58.413 56.400 -0.468 0.000 0.832 37 E CB -0.252 29.354 29.700 -0.157 0.000 0.742 37 E HN 0.550 nan 8.360 nan 0.000 0.460 38 T N 1.728 116.135 114.554 -0.244 0.000 2.614 38 T HA -0.122 4.228 4.350 -0.000 0.000 0.263 38 T C 2.000 176.627 174.700 -0.122 0.000 1.055 38 T CA 0.923 62.911 62.100 -0.187 0.000 1.162 38 T CB -0.398 68.341 68.868 -0.215 0.000 0.863 38 T HN 0.110 nan 8.240 nan 0.000 0.414 39 L N 0.097 121.284 121.223 -0.060 0.000 2.270 39 L HA -0.146 4.194 4.340 -0.000 0.000 0.217 39 L C 2.261 179.220 176.870 0.148 0.000 1.107 39 L CA 1.351 56.233 54.840 0.069 0.000 0.772 39 L CB -0.771 41.317 42.059 0.048 0.000 0.902 39 L HN 0.321 nan 8.230 nan 0.000 0.439 40 F N -0.519 119.403 119.950 -0.046 0.000 2.074 40 F HA -0.185 4.341 4.527 -0.000 0.000 0.293 40 F C 2.723 178.415 175.800 -0.180 0.000 1.116 40 F CA 0.326 58.272 58.000 -0.090 0.000 1.212 40 F CB -0.355 38.594 39.000 -0.084 0.000 0.998 40 F HN 0.070 nan 8.300 nan 0.000 0.471 41 A N 0.688 123.472 122.820 -0.060 0.000 1.865 41 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 41 A C 2.320 179.611 177.584 -0.488 0.000 1.191 41 A CA 1.987 53.740 52.037 -0.473 0.000 0.623 41 A CB -1.386 17.274 19.000 -0.567 0.000 0.826 41 A HN 0.365 nan 8.150 nan 0.000 0.444 42 A N -0.593 122.117 122.820 -0.183 0.000 1.997 42 A HA -0.009 4.311 4.320 -0.000 0.000 0.221 42 A C 2.335 179.948 177.584 0.047 0.000 1.172 42 A CA 2.286 54.338 52.037 0.024 0.000 0.645 42 A CB -1.528 17.550 19.000 0.130 0.000 0.813 42 A HN 0.841 nan 8.150 nan 0.000 0.454 43 G N 0.158 108.972 108.800 0.024 0.000 2.666 43 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.215 43 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.215 43 G C 1.381 176.307 174.900 0.043 0.000 1.294 43 G CA 0.907 46.032 45.100 0.041 0.000 0.811 43 G HN 0.571 nan 8.290 nan 0.000 0.594 44 N N -0.028 118.670 118.700 -0.004 0.000 2.094 44 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 44 N C 1.985 177.588 175.510 0.156 0.000 1.023 44 N CA 1.288 54.393 53.050 0.091 0.000 0.857 44 N CB -0.608 37.905 38.487 0.043 0.000 1.013 44 N HN 0.606 nan 8.380 nan 0.000 0.426 45 Y N 1.525 121.763 120.300 -0.103 0.000 2.002 45 Y HA -0.354 4.196 4.550 -0.000 0.000 0.268 45 Y C 2.702 178.284 175.900 -0.529 0.000 1.177 45 Y CA 0.996 58.863 58.100 -0.388 0.000 1.111 45 Y CB -0.307 37.987 38.460 -0.276 0.000 0.952 45 Y HN 0.125 nan 8.280 nan 0.000 0.491 46 A N -0.123 122.696 122.820 -0.001 0.000 1.841 46 A HA -0.321 3.999 4.320 -0.000 0.000 0.216 46 A C 1.963 179.611 177.584 0.107 0.000 1.199 46 A CA 1.950 54.016 52.037 0.048 0.000 0.621 46 A CB -1.695 17.373 19.000 0.113 0.000 0.835 46 A HN 0.646 nan 8.150 nan 0.000 0.445 47 Y N 0.729 121.043 120.300 0.023 0.000 2.069 47 Y HA -0.256 4.294 4.550 -0.000 0.000 0.278 47 Y C 2.664 178.605 175.900 0.067 0.000 1.175 47 Y CA 1.982 60.107 58.100 0.043 0.000 1.134 47 Y CB -0.704 37.773 38.460 0.029 0.000 0.965 47 Y HN 0.316 nan 8.280 nan 0.000 0.498 48 A N -0.624 122.255 122.820 0.098 0.000 1.933 48 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 48 A C 1.870 179.531 177.584 0.129 0.000 1.175 48 A CA 1.989 54.053 52.037 0.045 0.000 0.628 48 A CB -0.983 18.135 19.000 0.197 0.000 0.814 48 A HN 0.687 nan 8.150 nan 0.000 0.444 49 H N -0.715 118.344 119.070 -0.019 0.000 2.363 49 H HA 0.051 4.607 4.556 -0.000 0.000 0.301 49 H C 2.123 177.420 175.328 -0.051 0.000 1.074 49 H CA 1.311 57.337 56.048 -0.036 0.000 1.354 49 H CB -0.373 29.385 29.762 -0.007 0.000 1.397 49 H HN 0.442 nan 8.280 nan 0.000 0.516 50 R N 0.653 121.204 120.500 0.085 0.000 2.170 50 R HA -0.122 4.218 4.340 -0.000 0.000 0.242 50 R C 1.856 178.138 176.300 -0.030 0.000 1.145 50 R CA 1.045 57.162 56.100 0.028 0.000 0.984 50 R CB 0.172 30.482 30.300 0.015 0.000 0.869 50 R HN 0.183 nan 8.270 nan 0.000 0.455 51 K N -0.103 120.237 120.400 -0.100 0.000 2.103 51 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 51 K C 2.006 178.569 176.600 -0.061 0.000 1.052 51 K CA 0.813 57.032 56.287 -0.114 0.000 0.945 51 K CB -0.028 32.355 32.500 -0.194 0.000 0.722 51 K HN 0.166 nan 8.250 nan 0.000 0.443 52 R N 0.715 121.184 120.500 -0.051 0.000 2.055 52 R HA -0.025 4.315 4.340 -0.000 0.000 0.228 52 R C 2.385 178.633 176.300 -0.086 0.000 1.143 52 R CA 0.848 56.897 56.100 -0.086 0.000 0.945 52 R CB -0.479 29.732 30.300 -0.148 0.000 0.841 52 R HN 0.172 nan 8.270 nan 0.000 0.429 53 R N 1.526 121.993 120.500 -0.055 0.000 2.159 53 R HA -0.234 4.106 4.340 -0.000 0.000 0.252 53 R C 2.075 178.419 176.300 0.072 0.000 1.144 53 R CA 2.203 58.303 56.100 0.000 0.000 0.961 53 R CB -0.085 30.273 30.300 0.097 0.000 0.877 53 R HN 0.174 nan 8.270 nan 0.000 0.444 54 K N 0.050 120.485 120.400 0.057 0.000 1.977 54 K HA -0.228 4.092 4.320 -0.000 0.000 0.218 54 K C 2.015 178.631 176.600 0.027 0.000 1.051 54 K CA 2.163 58.493 56.287 0.072 0.000 0.953 54 K CB -0.406 32.120 32.500 0.044 0.000 0.727 54 K HN 0.402 nan 8.250 nan 0.000 0.445 55 R N 1.070 121.556 120.500 -0.022 0.000 2.339 55 R HA -0.072 4.268 4.340 -0.000 0.000 0.199 55 R C 1.360 177.572 176.300 -0.146 0.000 1.018 55 R CA 1.208 57.273 56.100 -0.057 0.000 1.036 55 R CB -0.100 30.171 30.300 -0.049 0.000 0.899 55 R HN 0.253 nan 8.270 nan 0.000 0.473 56 D N 0.897 121.181 120.400 -0.193 0.000 2.091 56 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 56 D C 1.331 177.305 176.300 -0.544 0.000 0.980 56 D CA 1.080 54.866 54.000 -0.356 0.000 0.831 56 D CB -0.075 40.474 40.800 -0.417 0.000 0.987 56 D HN 0.274 nan 8.370 nan 0.000 0.460 57 F N 1.334 120.954 119.950 -0.551 0.000 2.234 57 F HA 0.040 4.567 4.527 -0.000 0.000 0.299 57 F C 2.682 177.715 175.800 -1.280 0.000 1.087 57 F CA 0.545 57.873 58.000 -1.120 0.000 1.340 57 F CB -0.189 37.937 39.000 -1.457 0.000 1.031 57 F HN -0.173 nan 8.300 nan 0.000 0.500 58 R N 0.446 120.667 120.500 -0.464 0.000 2.154 58 R HA -0.243 4.097 4.340 -0.000 0.000 0.236 58 R C 2.308 178.556 176.300 -0.086 0.000 1.121 58 R CA 2.239 58.314 56.100 -0.042 0.000 0.915 58 R CB -0.613 29.701 30.300 0.024 0.000 0.856 58 R HN 0.256 nan 8.270 nan 0.000 0.431 59 R N 0.666 121.057 120.500 -0.183 0.000 2.082 59 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 59 R C 2.484 178.652 176.300 -0.220 0.000 1.136 59 R CA 1.588 57.579 56.100 -0.181 0.000 0.935 59 R CB -0.754 29.428 30.300 -0.196 0.000 0.842 59 R HN 0.236 nan 8.270 nan 0.000 0.430 60 L N -0.399 120.597 121.223 -0.377 0.000 2.211 60 L HA -0.268 4.072 4.340 -0.000 0.000 0.216 60 L C 2.206 178.954 176.870 -0.202 0.000 1.092 60 L CA 1.191 55.802 54.840 -0.382 0.000 0.767 60 L CB -0.555 41.129 42.059 -0.625 0.000 0.894 60 L HN 0.395 nan 8.230 nan 0.000 0.437 61 W N -0.613 120.687 121.300 0.000 0.000 2.560 61 W HA 0.028 4.688 4.660 0.000 0.000 0.303 61 W C 2.330 178.828 176.519 -0.035 0.000 1.151 61 W CA -0.172 57.176 57.345 0.004 0.000 1.426 61 W CB -0.961 28.519 29.460 0.034 0.000 1.135 61 W HN 0.011 nan 8.180 nan 0.000 0.522 62 I N 1.026 121.697 120.570 0.169 0.000 2.141 62 I HA -0.377 3.793 4.170 -0.000 0.000 0.243 62 I C 2.354 178.423 176.117 -0.080 0.000 1.035 62 I CA 1.708 62.978 61.300 -0.050 0.000 1.302 62 I CB -1.492 36.312 38.000 -0.325 0.000 1.006 62 I HN -0.263 nan 8.210 nan 0.000 0.413 63 V N 0.409 120.278 119.914 -0.074 0.000 2.231 63 V HA -0.362 3.758 4.120 -0.000 0.000 0.250 63 V C 2.670 178.767 176.094 0.004 0.000 1.058 63 V CA 2.111 64.379 62.300 -0.054 0.000 1.022 63 V CB -1.020 30.770 31.823 -0.056 0.000 0.640 63 V HN 0.333 nan 8.190 nan 0.000 0.445 64 R N 0.043 120.565 120.500 0.036 0.000 2.113 64 R HA -0.138 4.202 4.340 -0.000 0.000 0.231 64 R C 2.210 178.521 176.300 0.019 0.000 1.129 64 R CA 2.143 58.261 56.100 0.030 0.000 0.915 64 R CB -1.248 29.087 30.300 0.057 0.000 0.837 64 R HN 0.553 nan 8.270 nan 0.000 0.430 65 I N 1.103 121.699 120.570 0.043 0.000 2.094 65 I HA -0.432 3.738 4.170 -0.000 0.000 0.236 65 I C 2.301 178.531 176.117 0.189 0.000 1.016 65 I CA 2.152 63.490 61.300 0.064 0.000 1.294 65 I CB -0.671 37.430 38.000 0.167 0.000 1.006 65 I HN 0.258 nan 8.210 nan 0.000 0.397 66 N N 1.115 119.959 118.700 0.241 0.000 2.000 66 N HA -0.187 4.553 4.740 -0.000 0.000 0.198 66 N C 1.547 177.155 175.510 0.163 0.000 1.057 66 N CA 2.023 55.220 53.050 0.245 0.000 0.858 66 N CB -0.323 38.231 38.487 0.112 0.000 1.057 66 N HN 0.370 nan 8.380 nan 0.000 0.423 67 A N -1.392 121.481 122.820 0.088 0.000 2.253 67 A HA 0.285 4.605 4.320 -0.000 0.000 0.203 67 A C 1.519 179.145 177.584 0.070 0.000 1.272 67 A CA 1.349 53.426 52.037 0.066 0.000 0.847 67 A CB -0.897 18.122 19.000 0.031 0.000 0.772 67 A HN 0.542 nan 8.150 nan 0.000 0.494 68 A N -1.372 121.508 122.820 0.099 0.000 1.964 68 A HA 0.112 4.432 4.320 -0.000 0.000 0.198 68 A C 1.858 179.561 177.584 0.199 0.000 1.599 68 A CA 0.866 52.952 52.037 0.081 0.000 0.968 68 A CB -0.790 18.161 19.000 -0.081 0.000 1.029 68 A HN 1.125 nan 8.150 nan 0.000 0.508 69 C N -0.545 118.972 119.300 0.362 0.000 2.613 69 C HA 0.440 4.900 4.460 -0.000 0.000 0.273 69 C C 2.035 177.137 174.990 0.187 0.000 1.304 69 C CA 0.307 59.520 59.018 0.324 0.000 1.702 69 C CB -1.780 26.360 27.740 0.666 0.000 1.792 69 C HN 0.551 nan 8.230 nan 0.000 0.588 70 R N 0.680 121.283 120.500 0.172 0.000 2.210 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.203 70 R C 2.405 178.784 176.300 0.133 0.000 1.010 70 R CA 0.676 56.863 56.100 0.144 0.000 1.008 70 R CB -0.365 30.009 30.300 0.124 0.000 0.923 70 R HN 0.718 nan 8.270 nan 0.000 0.469 71 Q N -0.351 119.532 119.800 0.139 0.000 2.291 71 Q HA -0.137 4.203 4.340 -0.000 0.000 0.205 71 Q C 0.147 176.341 176.000 0.324 0.000 0.970 71 Q CA 1.168 57.088 55.803 0.196 0.000 0.876 71 Q CB 0.192 29.057 28.738 0.211 0.000 0.935 71 Q HN 0.624 nan 8.270 nan 0.000 0.455 72 H N -1.291 117.819 119.070 0.066 0.000 2.550 72 H HA 0.232 4.788 4.556 -0.000 0.000 0.304 72 H C 0.275 175.601 175.328 -0.003 0.000 1.086 72 H CA -0.235 55.819 56.048 0.009 0.000 1.089 72 H CB 0.447 30.182 29.762 -0.046 0.000 1.528 72 H HN 0.422 nan 8.280 nan 0.000 0.539 73 G N 1.949 110.831 108.800 0.137 0.000 2.338 73 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.296 73 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.296 73 G C -0.286 174.655 174.900 0.069 0.000 1.040 73 G CA 0.662 45.811 45.100 0.082 0.000 1.004 73 G HN 0.424 nan 8.290 nan 0.000 0.509 74 L N -3.846 117.430 121.223 0.089 0.000 2.582 74 L HA 0.693 5.033 4.340 -0.000 0.000 0.257 74 L C -0.630 176.326 176.870 0.143 0.000 0.974 74 L CA -1.861 53.031 54.840 0.086 0.000 0.851 74 L CB 0.732 42.812 42.059 0.035 0.000 1.424 74 L HN -0.043 nan 8.230 nan 0.000 0.412 75 N N 0.877 119.665 118.700 0.147 0.000 2.530 75 N HA 0.099 4.839 4.740 -0.000 0.000 0.273 75 N C 0.445 176.122 175.510 0.278 0.000 1.173 75 N CA -0.075 53.090 53.050 0.192 0.000 0.967 75 N CB 1.047 39.626 38.487 0.154 0.000 1.109 75 N HN 0.988 nan 8.380 nan 0.000 0.453 76 Y N 2.668 123.065 120.300 0.162 0.000 2.207 76 Y HA -0.316 4.234 4.550 -0.000 0.000 0.287 76 Y C 2.295 178.281 175.900 0.143 0.000 1.156 76 Y CA 2.198 60.387 58.100 0.147 0.000 1.182 76 Y CB -0.032 38.464 38.460 0.059 0.000 0.979 76 Y HN 0.655 nan 8.280 nan 0.000 0.521 77 S N -0.518 115.384 115.700 0.336 0.000 2.363 77 S HA -0.266 4.204 4.470 -0.000 0.000 0.218 77 S C 1.940 176.620 174.600 0.133 0.000 1.035 77 S CA 1.961 60.290 58.200 0.215 0.000 1.043 77 S CB -1.453 61.855 63.200 0.180 0.000 0.986 77 S HN 0.552 nan 8.310 nan 0.000 0.423 78 T N 2.125 116.770 114.554 0.151 0.000 2.597 78 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 78 T C 1.254 176.065 174.700 0.184 0.000 1.053 78 T CA 1.715 63.907 62.100 0.154 0.000 1.165 78 T CB -1.018 67.919 68.868 0.114 0.000 0.863 78 T HN 0.450 nan 8.240 nan 0.000 0.427 79 F N 1.759 121.694 119.950 -0.025 0.000 2.041 79 F HA -0.314 4.213 4.527 -0.000 0.000 0.296 79 F C 2.154 177.882 175.800 -0.120 0.000 1.147 79 F CA 1.438 59.389 58.000 -0.082 0.000 1.214 79 F CB -0.237 38.704 39.000 -0.098 0.000 0.947 79 F HN 0.016 nan 8.300 nan 0.000 0.511 80 I N 0.559 121.190 120.570 0.102 0.000 2.074 80 I HA -0.414 3.756 4.170 -0.000 0.000 0.238 80 I C 2.395 178.569 176.117 0.094 0.000 1.037 80 I CA 2.363 63.619 61.300 -0.073 0.000 1.301 80 I CB -2.099 35.709 38.000 -0.320 0.000 1.016 80 I HN 0.411 nan 8.210 nan 0.000 0.400 81 H N 1.098 120.173 119.070 0.009 0.000 2.357 81 H HA -0.176 4.380 4.556 -0.000 0.000 0.296 81 H C 2.178 177.523 175.328 0.030 0.000 1.108 81 H CA 2.066 58.126 56.048 0.020 0.000 1.273 81 H CB -0.810 28.966 29.762 0.023 0.000 1.367 81 H HN 0.371 nan 8.280 nan 0.000 0.498 82 G N -0.695 108.099 108.800 -0.011 0.000 2.516 82 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.221 82 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.221 82 G C 1.328 176.178 174.900 -0.082 0.000 1.107 82 G CA 1.120 46.158 45.100 -0.104 0.000 0.747 82 G HN 0.355 nan 8.290 nan 0.000 0.567 83 L N -0.297 120.926 121.223 0.000 0.000 2.262 83 L HA 0.308 4.647 4.340 -0.000 0.000 0.197 83 L C 2.444 179.301 176.870 -0.022 0.000 1.073 83 L CA 1.139 55.989 54.840 0.017 0.000 0.800 83 L CB -0.709 41.408 42.059 0.096 0.000 0.987 83 L HN 0.066 nan 8.230 nan 0.000 0.470 84 K N 1.080 121.472 120.400 -0.012 0.000 2.034 84 K HA -0.261 4.059 4.320 -0.000 0.000 0.214 84 K C 2.008 178.584 176.600 -0.041 0.000 1.051 84 K CA 1.887 58.172 56.287 -0.003 0.000 0.931 84 K CB -0.341 32.191 32.500 0.054 0.000 0.715 84 K HN 0.090 nan 8.250 nan 0.000 0.446 85 K N -1.219 119.104 120.400 -0.129 0.000 2.525 85 K HA 0.078 4.398 4.320 -0.000 0.000 0.192 85 K C 1.127 177.665 176.600 -0.104 0.000 1.029 85 K CA 0.649 56.853 56.287 -0.139 0.000 1.029 85 K CB 0.047 32.374 32.500 -0.287 0.000 0.814 85 K HN 0.307 nan 8.250 nan 0.000 0.503 86 A N 0.131 122.900 122.820 -0.085 0.000 1.984 86 A HA 0.383 4.703 4.320 -0.000 0.000 0.203 86 A C 0.577 178.140 177.584 -0.035 0.000 1.292 86 A CA 0.644 52.644 52.037 -0.060 0.000 0.782 86 A CB 0.435 19.398 19.000 -0.061 0.000 0.924 86 A HN 0.283 nan 8.150 nan 0.000 0.475 87 G N -0.096 108.689 108.800 -0.024 0.000 3.400 87 G HA2 0.457 4.417 3.960 -0.000 0.000 0.679 87 G HA3 0.457 4.417 3.960 -0.000 0.000 0.679 87 G C -0.896 174.002 174.900 -0.003 0.000 1.239 87 G CA -0.217 44.876 45.100 -0.012 0.000 1.049 87 G HN 1.621 nan 8.290 nan 0.000 0.539 88 I N -1.520 119.052 120.570 0.002 0.000 2.437 88 I HA 0.263 4.433 4.170 -0.000 0.000 0.247 88 I C -0.092 176.028 176.117 0.006 0.000 1.672 88 I CA -1.258 60.047 61.300 0.008 0.000 0.975 88 I CB 0.083 38.096 38.000 0.023 0.000 1.624 88 I HN 0.368 nan 8.210 nan 0.000 0.436 89 E N 1.351 121.553 120.200 0.002 0.000 2.401 89 E HA 0.176 4.526 4.350 -0.000 0.000 0.203 89 E C 0.600 177.196 176.600 -0.006 0.000 1.229 89 E CA 0.389 56.790 56.400 0.000 0.000 1.000 89 E CB 0.121 29.821 29.700 0.000 0.000 1.052 89 E HN 0.616 nan 8.360 nan 0.000 0.497 90 V N -1.253 118.658 119.914 -0.005 0.000 3.815 90 V HA 0.253 4.373 4.120 -0.000 0.000 0.284 90 V C 1.266 177.347 176.094 -0.021 0.000 1.266 90 V CA -0.216 62.076 62.300 -0.012 0.000 0.923 90 V CB 0.703 32.525 31.823 -0.001 0.000 1.267 90 V HN 0.141 nan 8.190 nan 0.000 0.461 91 D N 0.002 120.389 120.400 -0.022 0.000 3.475 91 D HA -0.306 4.334 4.640 -0.000 0.000 0.191 91 D C 0.839 177.077 176.300 -0.103 0.000 1.523 91 D CA 2.073 56.051 54.000 -0.036 0.000 2.228 91 D CB -0.638 40.154 40.800 -0.014 0.000 1.310 91 D HN 0.912 nan 8.370 nan 0.000 0.413 92 R N -0.216 120.225 120.500 -0.097 0.000 2.002 92 R HA -0.267 4.073 4.340 -0.000 0.000 0.346 92 R C 0.681 176.851 176.300 -0.218 0.000 1.193 92 R CA 1.078 57.093 56.100 -0.141 0.000 1.111 92 R CB -0.216 29.975 30.300 -0.182 0.000 3.159 92 R HN 0.244 nan 8.270 nan 0.000 0.494 93 K N 2.318 122.647 120.400 -0.118 0.000 2.248 93 K HA -0.320 4.000 4.320 -0.000 0.000 0.208 93 K C 1.411 177.777 176.600 -0.389 0.000 1.044 93 K CA 2.429 58.679 56.287 -0.061 0.000 0.933 93 K CB -0.348 32.278 32.500 0.209 0.000 0.723 93 K HN 0.632 nan 8.250 nan 0.000 0.475 94 N N 0.335 118.498 118.700 -0.895 0.000 2.092 94 N HA -0.048 4.692 4.740 -0.000 0.000 0.189 94 N C 1.263 176.277 175.510 -0.826 0.000 1.040 94 N CA 1.178 53.200 53.050 -1.714 0.000 0.845 94 N CB -0.208 37.254 38.487 -1.708 0.000 1.017 94 N HN 0.160 nan 8.380 nan 0.000 0.426 95 L N 0.335 121.265 121.223 -0.489 0.000 2.651 95 L HA 0.022 4.362 4.340 -0.000 0.000 0.236 95 L C 0.943 177.684 176.870 -0.215 0.000 1.173 95 L CA 0.403 55.072 54.840 -0.285 0.000 0.843 95 L CB -0.572 41.376 42.059 -0.185 0.000 0.964 95 L HN 0.208 nan 8.230 nan 0.000 0.454 96 A N -0.603 122.069 122.820 -0.247 0.000 2.810 96 A HA -0.057 4.262 4.320 -0.000 0.000 0.247 96 A C 1.264 178.709 177.584 -0.233 0.000 1.576 96 A CA 0.244 52.167 52.037 -0.189 0.000 1.294 96 A CB -0.501 18.399 19.000 -0.167 0.000 0.976 96 A HN 0.233 nan 8.150 nan 0.000 0.631 97 D N -0.388 119.891 120.400 -0.202 0.000 2.350 97 D HA 0.041 4.681 4.640 -0.000 0.000 0.213 97 D C 1.517 177.737 176.300 -0.133 0.000 1.031 97 D CA 0.380 54.288 54.000 -0.155 0.000 0.861 97 D CB 0.035 40.753 40.800 -0.136 0.000 0.926 97 D HN 0.513 nan 8.370 nan 0.000 0.520 98 L N -0.021 121.121 121.223 -0.135 0.000 2.093 98 L HA 0.005 4.344 4.340 -0.000 0.000 0.208 98 L C 2.583 179.360 176.870 -0.154 0.000 1.085 98 L CA 1.024 55.818 54.840 -0.075 0.000 0.755 98 L CB -0.727 41.345 42.059 0.022 0.000 0.904 98 L HN -0.025 nan 8.230 nan 0.000 0.435 99 A N 0.054 122.602 122.820 -0.452 0.000 2.093 99 A HA -0.131 4.189 4.320 -0.000 0.000 0.222 99 A C 2.099 179.515 177.584 -0.280 0.000 1.162 99 A CA 2.177 53.755 52.037 -0.765 0.000 0.655 99 A CB -0.629 17.698 19.000 -1.123 0.000 0.805 99 A HN 0.277 nan 8.150 nan 0.000 0.461 100 V N -1.022 118.790 119.914 -0.170 0.000 2.906 100 V HA 0.081 4.201 4.120 -0.000 0.000 0.221 100 V C 0.991 177.066 176.094 -0.032 0.000 1.147 100 V CA 0.029 62.285 62.300 -0.074 0.000 1.235 100 V CB -0.764 31.027 31.823 -0.053 0.000 1.000 100 V HN 0.382 nan 8.190 nan 0.000 0.510 101 R N 2.243 122.726 120.500 -0.029 0.000 2.522 101 R HA 0.114 4.454 4.340 -0.000 0.000 0.284 101 R C -0.030 176.272 176.300 0.004 0.000 1.032 101 R CA 0.336 56.431 56.100 -0.008 0.000 1.049 101 R CB -0.116 30.177 30.300 -0.012 0.000 0.956 101 R HN 0.701 nan 8.270 nan 0.000 0.422 102 E N 1.818 122.031 120.200 0.022 0.000 2.332 102 E HA -0.163 4.187 4.350 -0.000 0.000 0.162 102 E C -1.934 174.709 176.600 0.073 0.000 1.637 102 E CA 0.197 56.622 56.400 0.042 0.000 0.654 102 E CB -0.898 28.823 29.700 0.036 0.000 1.072 102 E HN 0.537 nan 8.360 nan 0.000 0.336 103 P HA -0.164 nan 4.420 nan 0.000 0.230 103 P C 1.127 178.561 177.300 0.223 0.000 1.158 103 P CA 1.057 64.254 63.100 0.162 0.000 0.769 103 P CB 0.284 32.068 31.700 0.140 0.000 0.807 104 Q N -0.277 119.611 119.800 0.146 0.000 2.172 104 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 104 Q C 2.263 178.337 176.000 0.123 0.000 0.964 104 Q CA 1.018 56.893 55.803 0.120 0.000 0.855 104 Q CB -0.688 28.094 28.738 0.073 0.000 0.918 104 Q HN 0.086 nan 8.270 nan 0.000 0.444 105 V N 0.469 120.461 119.914 0.129 0.000 2.407 105 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 105 V C 1.849 178.055 176.094 0.188 0.000 1.055 105 V CA 1.654 64.028 62.300 0.123 0.000 1.049 105 V CB -0.573 31.314 31.823 0.107 0.000 0.662 105 V HN 0.314 nan 8.190 nan 0.000 0.455 106 F N 1.482 121.466 119.950 0.056 0.000 2.084 106 F HA -0.038 4.489 4.527 -0.000 0.000 0.296 106 F C 2.354 178.205 175.800 0.084 0.000 1.111 106 F CA 0.998 59.044 58.000 0.078 0.000 1.224 106 F CB -0.980 38.063 39.000 0.072 0.000 0.991 106 F HN 0.076 nan 8.300 nan 0.000 0.471 107 A N 0.603 123.493 122.820 0.117 0.000 1.882 107 A HA -0.343 3.977 4.320 -0.000 0.000 0.220 107 A C 2.161 179.696 177.584 -0.082 0.000 1.253 107 A CA 2.502 54.564 52.037 0.041 0.000 0.664 107 A CB -1.358 17.702 19.000 0.101 0.000 0.838 107 A HN 0.590 nan 8.150 nan 0.000 0.460 108 E N -0.431 119.747 120.200 -0.036 0.000 2.114 108 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 108 E C 2.033 178.570 176.600 -0.106 0.000 1.008 108 E CA 1.426 57.793 56.400 -0.056 0.000 0.810 108 E CB -0.436 29.254 29.700 -0.017 0.000 0.739 108 E HN 0.688 nan 8.360 nan 0.000 0.456 109 L N 0.485 121.638 121.223 -0.117 0.000 1.989 109 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 109 L C 2.575 179.226 176.870 -0.364 0.000 1.071 109 L CA 0.903 55.652 54.840 -0.153 0.000 0.749 109 L CB -0.648 41.396 42.059 -0.024 0.000 0.890 109 L HN 0.040 nan 8.230 nan 0.000 0.431 110 V N -0.182 119.392 119.914 -0.566 0.000 2.219 110 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 110 V C 2.582 178.435 176.094 -0.401 0.000 1.053 110 V CA 1.947 63.836 62.300 -0.684 0.000 1.009 110 V CB -0.591 30.932 31.823 -0.501 0.000 0.636 110 V HN 0.462 nan 8.190 nan 0.000 0.445 111 E N -0.254 119.797 120.200 -0.247 0.000 2.130 111 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 111 E C 2.345 178.846 176.600 -0.165 0.000 0.998 111 E CA 0.985 57.283 56.400 -0.171 0.000 0.806 111 E CB -0.460 29.166 29.700 -0.123 0.000 0.738 111 E HN 0.311 nan 8.360 nan 0.000 0.459 112 R N 0.674 121.071 120.500 -0.172 0.000 2.081 112 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 112 R C 2.089 178.295 176.300 -0.157 0.000 1.131 112 R CA 1.275 57.295 56.100 -0.133 0.000 0.960 112 R CB -0.879 29.358 30.300 -0.105 0.000 0.856 112 R HN 0.196 nan 8.270 nan 0.000 0.436 113 A N 2.534 125.204 122.820 -0.250 0.000 1.827 113 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 113 A C 1.900 179.369 177.584 -0.193 0.000 1.212 113 A CA 2.304 54.180 52.037 -0.269 0.000 0.624 113 A CB -0.679 17.984 19.000 -0.562 0.000 0.853 113 A HN 0.374 nan 8.150 nan 0.000 0.450 114 K N 0.337 120.614 120.400 -0.205 0.000 2.189 114 K HA -0.230 4.089 4.320 -0.000 0.000 0.207 114 K C 1.975 178.515 176.600 -0.099 0.000 1.046 114 K CA 1.776 57.985 56.287 -0.130 0.000 0.928 114 K CB -1.248 31.181 32.500 -0.118 0.000 0.720 114 K HN 0.458 nan 8.250 nan 0.000 0.458 115 A N 2.451 125.207 122.820 -0.106 0.000 1.859 115 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 115 A C 2.658 180.198 177.584 -0.073 0.000 1.209 115 A CA 2.941 54.929 52.037 -0.081 0.000 0.639 115 A CB -1.230 17.722 19.000 -0.081 0.000 0.835 115 A HN 0.527 nan 8.150 nan 0.000 0.450 116 A N -2.228 120.541 122.820 -0.085 0.000 2.148 116 A HA -0.149 4.171 4.320 -0.000 0.000 0.222 116 A C 1.483 179.019 177.584 -0.081 0.000 1.161 116 A CA 1.741 53.726 52.037 -0.087 0.000 0.662 116 A CB -0.255 18.677 19.000 -0.114 0.000 0.799 116 A HN 0.487 nan 8.150 nan 0.000 0.466 117 Q N -0.075 119.683 119.800 -0.070 0.000 2.354 117 Q HA 0.308 4.648 4.340 -0.000 0.000 0.372 117 Q C 0.421 176.403 176.000 -0.030 0.000 0.923 117 Q CA 0.276 56.055 55.803 -0.041 0.000 1.123 117 Q CB 0.246 28.970 28.738 -0.024 0.000 1.298 117 Q HN 0.499 nan 8.270 nan 0.000 0.419 118 G N 0.000 108.780 108.800 -0.033 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925