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 1g09_1_D DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TAFWGKVKVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARNFGKE FTPVLQADFQ KVVAGVANAL AHRYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.276 176.300 -0.040 0.000 1.140 2 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 2 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 3 L N 2.089 123.280 121.223 -0.054 0.000 2.506 3 L HA 0.195 4.535 4.340 0.000 0.000 0.281 3 L C 0.611 177.451 176.870 -0.049 0.000 1.228 3 L CA 0.036 54.839 54.840 -0.063 0.000 0.850 3 L CB 0.012 42.017 42.059 -0.090 0.000 1.110 3 L HN 0.739 nan 8.230 nan 0.000 0.496 4 T N -0.585 113.941 114.554 -0.046 0.000 2.732 4 T HA 0.337 4.687 4.350 0.000 0.000 0.287 4 T C 1.143 175.819 174.700 -0.039 0.000 0.993 4 T CA -0.135 61.943 62.100 -0.037 0.000 0.966 4 T CB 1.234 70.082 68.868 -0.032 0.000 1.047 4 T HN 0.646 nan 8.240 nan 0.000 0.527 5 A N -0.195 122.607 122.820 -0.031 0.000 2.015 5 A HA -0.020 4.300 4.320 0.000 0.000 0.219 5 A C 2.296 179.863 177.584 -0.030 0.000 1.163 5 A CA 1.546 53.566 52.037 -0.030 0.000 0.646 5 A CB -1.068 17.918 19.000 -0.022 0.000 0.806 5 A HN 1.006 nan 8.150 nan 0.000 0.448 6 E N 1.005 121.188 120.200 -0.029 0.000 2.023 6 E HA -0.273 4.077 4.350 0.000 0.000 0.196 6 E C 1.614 178.192 176.600 -0.037 0.000 1.003 6 E CA 1.688 58.072 56.400 -0.028 0.000 0.809 6 E CB -0.522 29.162 29.700 -0.027 0.000 0.755 6 E HN 0.744 nan 8.360 nan 0.000 0.449 7 E N 1.053 121.222 120.200 -0.052 0.000 2.051 7 E HA -0.188 4.162 4.350 0.000 0.000 0.192 7 E C 2.341 178.885 176.600 -0.094 0.000 0.991 7 E CA 0.996 57.349 56.400 -0.079 0.000 0.799 7 E CB -0.278 29.368 29.700 -0.089 0.000 0.748 7 E HN 0.255 nan 8.360 nan 0.000 0.449 8 K N 0.657 121.009 120.400 -0.080 0.000 2.074 8 K HA -0.174 4.146 4.320 0.000 0.000 0.209 8 K C 2.216 178.785 176.600 -0.052 0.000 1.048 8 K CA 1.304 57.542 56.287 -0.080 0.000 0.926 8 K CB -0.157 32.306 32.500 -0.062 0.000 0.713 8 K HN 0.114 nan 8.250 nan 0.000 0.444 9 A N 0.853 123.655 122.820 -0.030 0.000 1.898 9 A HA -0.081 4.239 4.320 0.000 0.000 0.216 9 A C 2.268 179.866 177.584 0.023 0.000 1.181 9 A CA 1.718 53.754 52.037 -0.001 0.000 0.620 9 A CB -0.621 18.379 19.000 0.000 0.000 0.819 9 A HN 0.382 nan 8.150 nan 0.000 0.442 10 A N -0.499 122.325 122.820 0.007 0.000 1.858 10 A HA -0.030 4.290 4.320 0.000 0.000 0.216 10 A C 2.246 179.880 177.584 0.083 0.000 1.190 10 A CA 1.832 53.889 52.037 0.033 0.000 0.617 10 A CB -1.158 17.833 19.000 -0.015 0.000 0.827 10 A HN 0.383 nan 8.150 nan 0.000 0.443 11 V N -0.242 119.660 119.914 -0.021 0.000 2.252 11 V HA -0.280 3.840 4.120 0.000 0.000 0.249 11 V C 2.819 179.009 176.094 0.160 0.000 1.056 11 V CA 2.684 64.928 62.300 -0.094 0.000 1.022 11 V CB -1.154 30.439 31.823 -0.384 0.000 0.641 11 V HN 0.650 nan 8.190 nan 0.000 0.445 12 T N 0.009 114.622 114.554 0.099 0.000 2.708 12 T HA -0.180 4.170 4.350 0.000 0.000 0.266 12 T C 2.005 176.846 174.700 0.234 0.000 1.037 12 T CA 1.684 63.881 62.100 0.163 0.000 1.146 12 T CB -0.472 68.438 68.868 0.070 0.000 0.865 12 T HN 0.591 nan 8.240 nan 0.000 0.435 13 A N 0.835 123.766 122.820 0.184 0.000 1.902 13 A HA -0.057 4.263 4.320 0.000 0.000 0.217 13 A C 2.032 179.734 177.584 0.197 0.000 1.181 13 A CA 1.481 53.615 52.037 0.162 0.000 0.623 13 A CB -1.000 18.077 19.000 0.128 0.000 0.818 13 A HN 0.496 nan 8.150 nan 0.000 0.443 14 F N -0.854 119.190 119.950 0.156 0.000 2.102 14 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 14 F C 2.219 178.106 175.800 0.144 0.000 1.105 14 F CA 1.752 59.834 58.000 0.136 0.000 1.239 14 F CB -0.366 38.786 39.000 0.254 0.000 0.991 14 F HN 0.523 nan 8.300 nan 0.000 0.474 15 W N 1.412 122.845 121.300 0.221 0.000 2.331 15 W HA -0.210 4.450 4.660 0.000 0.000 0.291 15 W C 2.172 178.673 176.519 -0.030 0.000 1.214 15 W CA 1.436 58.859 57.345 0.131 0.000 1.228 15 W CB -0.835 28.774 29.460 0.249 0.000 1.135 15 W HN 0.207 nan 8.180 nan 0.000 0.537 16 G N 0.436 109.255 108.800 0.032 0.000 2.448 16 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 16 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 16 G C 1.496 176.288 174.900 -0.179 0.000 1.127 16 G CA 0.752 45.818 45.100 -0.057 0.000 0.766 16 G HN 0.260 nan 8.290 nan 0.000 0.552 17 K N -0.344 119.875 120.400 -0.302 0.000 2.400 17 K HA 0.174 4.494 4.320 0.000 0.000 0.194 17 K C 0.264 176.721 176.600 -0.240 0.000 1.033 17 K CA -0.270 55.851 56.287 -0.276 0.000 1.021 17 K CB 0.612 32.878 32.500 -0.389 0.000 0.808 17 K HN 0.149 nan 8.250 nan 0.000 0.505 18 V N 2.485 122.128 119.914 -0.453 0.000 2.530 18 V HA 0.047 4.167 4.120 0.000 0.000 0.282 18 V C -0.003 175.893 176.094 -0.330 0.000 1.048 18 V CA -0.295 61.759 62.300 -0.409 0.000 0.997 18 V CB 0.971 32.264 31.823 -0.884 0.000 0.987 18 V HN 0.073 nan 8.190 nan 0.000 0.477 19 K N 3.622 123.907 120.400 -0.191 0.000 2.231 19 K HA 0.220 4.540 4.320 0.000 0.000 0.275 19 K C 0.990 177.497 176.600 -0.154 0.000 1.105 19 K CA -0.247 55.948 56.287 -0.153 0.000 0.931 19 K CB 1.156 33.590 32.500 -0.110 0.000 1.296 19 K HN 0.629 nan 8.250 nan 0.000 0.446 20 V N -0.041 119.778 119.914 -0.159 0.000 2.453 20 V HA -0.333 3.787 4.120 0.000 0.000 0.252 20 V C 1.281 177.352 176.094 -0.038 0.000 1.068 20 V CA 2.138 64.382 62.300 -0.093 0.000 1.070 20 V CB -0.448 31.364 31.823 -0.017 0.000 0.664 20 V HN 0.707 nan 8.190 nan 0.000 0.461 21 D N 0.807 121.185 120.400 -0.038 0.000 2.078 21 D HA -0.243 4.397 4.640 0.000 0.000 0.193 21 D C 2.104 178.388 176.300 -0.027 0.000 0.990 21 D CA 1.902 55.890 54.000 -0.020 0.000 0.827 21 D CB -0.718 40.069 40.800 -0.021 0.000 0.975 21 D HN 0.675 nan 8.370 nan 0.000 0.451 22 E N 0.502 120.672 120.200 -0.049 0.000 2.028 22 E HA -0.142 4.208 4.350 0.000 0.000 0.191 22 E C 2.186 178.750 176.600 -0.061 0.000 0.988 22 E CA 0.963 57.328 56.400 -0.058 0.000 0.799 22 E CB 0.063 29.716 29.700 -0.078 0.000 0.755 22 E HN 0.140 nan 8.360 nan 0.000 0.447 23 V N 0.854 120.722 119.914 -0.077 0.000 2.407 23 V HA -0.188 3.932 4.120 0.000 0.000 0.248 23 V C 2.392 178.457 176.094 -0.049 0.000 1.055 23 V CA 1.839 64.092 62.300 -0.078 0.000 1.049 23 V CB -0.827 30.932 31.823 -0.106 0.000 0.662 23 V HN 0.495 nan 8.190 nan 0.000 0.455 24 G N 0.057 108.842 108.800 -0.025 0.000 2.404 24 G HA2 -0.125 3.835 3.960 0.000 0.000 0.215 24 G HA3 -0.125 3.835 3.960 0.000 0.000 0.215 24 G C 1.626 176.536 174.900 0.017 0.000 1.174 24 G CA 0.866 45.974 45.100 0.014 0.000 0.780 24 G HN 0.569 nan 8.290 nan 0.000 0.537 25 G N 0.276 109.081 108.800 0.008 0.000 2.402 25 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 25 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 25 G C 1.535 176.431 174.900 -0.007 0.000 1.162 25 G CA 1.141 46.248 45.100 0.012 0.000 0.777 25 G HN 0.527 nan 8.290 nan 0.000 0.539 26 E N 0.389 120.574 120.200 -0.026 0.000 2.077 26 E HA -0.025 4.325 4.350 0.000 0.000 0.193 26 E C 2.750 179.329 176.600 -0.036 0.000 0.989 26 E CA 0.947 57.324 56.400 -0.039 0.000 0.800 26 E CB -0.200 29.467 29.700 -0.055 0.000 0.746 26 E HN 0.336 nan 8.360 nan 0.000 0.452 27 A N 1.440 124.242 122.820 -0.030 0.000 1.873 27 A HA -0.133 4.187 4.320 0.000 0.000 0.215 27 A C 2.220 179.802 177.584 -0.003 0.000 1.186 27 A CA 0.926 52.951 52.037 -0.021 0.000 0.616 27 A CB -0.642 18.337 19.000 -0.035 0.000 0.823 27 A HN 0.410 nan 8.150 nan 0.000 0.442 28 L N -0.592 120.633 121.223 0.004 0.000 2.056 28 L HA -0.085 4.255 4.340 0.000 0.000 0.207 28 L C 2.536 179.364 176.870 -0.071 0.000 1.078 28 L CA 1.694 56.526 54.840 -0.015 0.000 0.749 28 L CB -1.006 41.063 42.059 0.017 0.000 0.901 28 L HN 0.468 nan 8.230 nan 0.000 0.433 29 G N -0.245 108.523 108.800 -0.053 0.000 2.459 29 G HA2 -0.295 3.666 3.960 0.000 0.000 0.217 29 G HA3 -0.295 3.666 3.960 0.000 0.000 0.217 29 G C 1.655 176.510 174.900 -0.076 0.000 1.183 29 G CA 0.593 45.654 45.100 -0.066 0.000 0.776 29 G HN 0.320 nan 8.290 nan 0.000 0.552 30 R N -0.500 119.962 120.500 -0.062 0.000 2.096 30 R HA 0.020 4.360 4.340 0.000 0.000 0.235 30 R C 2.532 178.785 176.300 -0.080 0.000 1.127 30 R CA 1.065 57.120 56.100 -0.075 0.000 0.968 30 R CB -0.456 29.809 30.300 -0.058 0.000 0.861 30 R HN 0.399 nan 8.270 nan 0.000 0.440 31 L N 1.019 122.229 121.223 -0.022 0.000 2.012 31 L HA -0.171 4.169 4.340 0.000 0.000 0.210 31 L C 1.896 178.738 176.870 -0.047 0.000 1.073 31 L CA 1.691 56.562 54.840 0.052 0.000 0.748 31 L CB -0.234 41.876 42.059 0.085 0.000 0.891 31 L HN 0.130 nan 8.230 nan 0.000 0.431 32 L N -1.644 119.515 121.223 -0.106 0.000 2.083 32 L HA -0.177 4.163 4.340 0.000 0.000 0.209 32 L C 2.360 179.138 176.870 -0.152 0.000 1.083 32 L CA 0.869 55.627 54.840 -0.136 0.000 0.752 32 L CB -0.604 41.353 42.059 -0.170 0.000 0.899 32 L HN 0.158 nan 8.230 nan 0.000 0.433 33 V N -0.928 118.894 119.914 -0.155 0.000 2.302 33 V HA -0.175 3.945 4.120 0.000 0.000 0.243 33 V C 2.326 178.271 176.094 -0.247 0.000 1.036 33 V CA 1.300 63.503 62.300 -0.161 0.000 1.020 33 V CB 0.020 31.767 31.823 -0.127 0.000 0.657 33 V HN 0.159 nan 8.190 nan 0.000 0.453 34 V N -1.431 118.265 119.914 -0.363 0.000 2.453 34 V HA -0.131 3.989 4.120 0.000 0.000 0.247 34 V C 0.768 176.319 176.094 -0.905 0.000 1.048 34 V CA 1.327 63.243 62.300 -0.641 0.000 1.049 34 V CB -0.624 30.724 31.823 -0.792 0.000 0.672 34 V HN 0.608 nan 8.190 nan 0.000 0.457 35 Y N -0.761 119.286 120.300 -0.422 0.000 2.837 35 Y HA 0.409 4.959 4.550 0.000 0.000 0.356 35 Y C -1.840 173.428 175.900 -1.053 0.000 1.035 35 Y CA -3.094 54.393 58.100 -1.023 0.000 1.165 35 Y CB 0.371 38.224 38.460 -1.012 0.000 1.147 35 Y HN 0.147 nan 8.280 nan 0.000 0.628 36 P HA -0.221 nan 4.420 nan 0.000 0.217 36 P C 1.322 178.562 177.300 -0.100 0.000 1.151 36 P CA 1.982 64.953 63.100 -0.215 0.000 0.849 36 P CB -0.055 31.621 31.700 -0.040 0.000 0.787 37 W N 0.065 121.448 121.300 0.138 0.000 2.387 37 W HA -0.149 4.511 4.660 -0.000 0.000 0.272 37 W C 1.612 178.251 176.519 0.200 0.000 1.224 37 W CA 1.648 59.070 57.345 0.128 0.000 1.210 37 W CB -2.637 26.893 29.460 0.117 0.000 1.125 37 W HN -0.021 nan 8.180 nan 0.000 0.572 38 T N -1.774 112.759 114.554 -0.035 0.000 2.995 38 T HA -0.159 4.191 4.350 0.000 0.000 0.269 38 T C 1.570 176.519 174.700 0.416 0.000 1.091 38 T CA 1.433 63.716 62.100 0.304 0.000 1.128 38 T CB -0.589 68.379 68.868 0.166 0.000 0.891 38 T HN 0.472 nan 8.240 nan 0.000 0.492 39 Q N 0.532 120.451 119.800 0.197 0.000 2.297 39 Q HA -0.055 4.285 4.340 0.000 0.000 0.208 39 Q C 2.439 178.537 176.000 0.163 0.000 0.981 39 Q CA 1.009 56.921 55.803 0.180 0.000 0.876 39 Q CB -0.290 28.488 28.738 0.068 0.000 0.921 39 Q HN 0.557 nan 8.270 nan 0.000 0.446 40 R N 0.043 120.585 120.500 0.070 0.000 2.159 40 R HA -0.153 4.187 4.340 0.000 0.000 0.237 40 R C 1.138 177.247 176.300 -0.320 0.000 1.131 40 R CA 1.218 57.223 56.100 -0.158 0.000 0.982 40 R CB 0.007 30.117 30.300 -0.318 0.000 0.868 40 R HN 0.202 nan 8.270 nan 0.000 0.453 41 F N -1.607 118.303 119.950 -0.066 0.000 2.743 41 F HA 0.117 4.644 4.527 0.000 0.000 0.297 41 F C 0.395 175.788 175.800 -0.678 0.000 1.131 41 F CA 0.343 58.116 58.000 -0.377 0.000 1.426 41 F CB 0.480 39.156 39.000 -0.539 0.000 1.116 41 F HN -0.083 nan 8.300 nan 0.000 0.583 42 F N -0.794 119.099 119.950 -0.096 0.000 2.835 42 F HA 0.249 4.776 4.527 0.000 0.000 0.342 42 F C 1.229 176.947 175.800 -0.136 0.000 1.202 42 F CA -0.617 57.164 58.000 -0.364 0.000 1.240 42 F CB -0.430 38.131 39.000 -0.731 0.000 1.005 42 F HN -0.142 nan 8.300 nan 0.000 0.507 43 E N 0.428 120.674 120.200 0.076 0.000 2.130 43 E HA -0.190 4.160 4.350 0.000 0.000 0.196 43 E C 1.958 178.653 176.600 0.158 0.000 0.998 43 E CA 1.812 58.268 56.400 0.093 0.000 0.806 43 E CB -0.073 29.651 29.700 0.039 0.000 0.738 43 E HN 0.341 nan 8.360 nan 0.000 0.459 44 S N -0.079 115.749 115.700 0.214 0.000 2.660 44 S HA 0.003 4.473 4.470 0.000 0.000 0.223 44 S C 1.070 175.900 174.600 0.383 0.000 0.963 44 S CA 0.070 58.420 58.200 0.251 0.000 0.932 44 S CB -0.089 63.244 63.200 0.222 0.000 0.775 44 S HN 0.092 nan 8.310 nan 0.000 0.531 45 F N 2.483 122.490 119.950 0.095 0.000 2.743 45 F HA 0.400 4.927 4.527 -0.000 0.000 0.297 45 F C 1.863 177.694 175.800 0.052 0.000 1.131 45 F CA -0.259 57.791 58.000 0.082 0.000 1.426 45 F CB -0.540 38.520 39.000 0.101 0.000 1.116 45 F HN 0.469 nan 8.300 nan 0.000 0.583 46 G N -0.060 108.873 108.800 0.222 0.000 2.443 46 G HA2 -0.217 3.743 3.960 0.000 0.000 0.209 46 G HA3 -0.217 3.743 3.960 0.000 0.000 0.209 46 G C -1.002 173.961 174.900 0.106 0.000 1.176 46 G CA -0.414 44.760 45.100 0.123 0.000 1.074 46 G HN 0.127 nan 8.290 nan 0.000 0.577 47 D N 1.219 121.664 120.400 0.075 0.000 2.338 47 D HA 0.502 5.142 4.640 0.000 0.000 0.255 47 D C 1.166 177.498 176.300 0.052 0.000 1.237 47 D CA 0.093 54.125 54.000 0.054 0.000 0.883 47 D CB 0.207 41.028 40.800 0.036 0.000 1.087 47 D HN 0.474 nan 8.370 nan 0.000 0.485 48 L N 2.957 124.207 121.223 0.044 0.000 3.229 48 L HA 0.087 4.427 4.340 0.000 0.000 0.286 48 L C 1.985 178.862 176.870 0.012 0.000 1.239 48 L CA -0.180 54.676 54.840 0.027 0.000 1.035 48 L CB 0.141 42.218 42.059 0.030 0.000 1.408 48 L HN 0.358 nan 8.230 nan 0.000 0.593 49 S N -0.676 115.033 115.700 0.015 0.000 2.374 49 S HA -0.118 4.352 4.470 0.000 0.000 0.227 49 S C 1.144 175.743 174.600 -0.000 0.000 1.037 49 S CA 1.446 59.651 58.200 0.009 0.000 1.024 49 S CB -0.616 62.591 63.200 0.011 0.000 0.861 49 S HN 0.537 nan 8.310 nan 0.000 0.456 50 T N -3.447 111.104 114.554 -0.004 0.000 2.907 50 T HA 0.825 5.175 4.350 0.000 0.000 0.290 50 T C 1.082 175.770 174.700 -0.021 0.000 1.066 50 T CA -0.410 61.682 62.100 -0.013 0.000 1.012 50 T CB 1.485 70.347 68.868 -0.010 0.000 1.184 50 T HN 0.237 nan 8.240 nan 0.000 0.522 51 A N 0.879 123.682 122.820 -0.029 0.000 1.892 51 A HA -0.102 4.218 4.320 0.000 0.000 0.218 51 A C 1.948 179.514 177.584 -0.030 0.000 1.188 51 A CA 2.033 54.047 52.037 -0.038 0.000 0.631 51 A CB -1.178 17.797 19.000 -0.043 0.000 0.822 51 A HN 0.948 nan 8.150 nan 0.000 0.447 52 D N -0.115 120.271 120.400 -0.023 0.000 2.144 52 D HA -0.049 4.591 4.640 0.000 0.000 0.200 52 D C 2.277 178.570 176.300 -0.012 0.000 0.978 52 D CA 1.323 55.312 54.000 -0.018 0.000 0.833 52 D CB -0.252 40.539 40.800 -0.016 0.000 0.961 52 D HN 0.463 nan 8.370 nan 0.000 0.470 53 A N 1.146 123.960 122.820 -0.009 0.000 1.858 53 A HA -0.150 4.170 4.320 0.000 0.000 0.216 53 A C 2.610 180.196 177.584 0.003 0.000 1.190 53 A CA 1.318 53.355 52.037 0.001 0.000 0.617 53 A CB -0.899 18.104 19.000 0.005 0.000 0.827 53 A HN 0.113 nan 8.150 nan 0.000 0.443 54 V N 0.243 120.153 119.914 -0.006 0.000 2.255 54 V HA -0.327 3.793 4.120 0.000 0.000 0.247 54 V C 2.676 178.765 176.094 -0.009 0.000 1.051 54 V CA 2.178 64.472 62.300 -0.010 0.000 1.018 54 V CB -0.776 31.025 31.823 -0.037 0.000 0.641 54 V HN 0.527 nan 8.190 nan 0.000 0.445 55 M N 0.195 119.784 119.600 -0.019 0.000 2.279 55 M HA -0.083 4.397 4.480 0.000 0.000 0.264 55 M C 1.579 177.873 176.300 -0.010 0.000 1.062 55 M CA 1.373 56.661 55.300 -0.020 0.000 1.099 55 M CB -1.311 31.272 32.600 -0.029 0.000 1.394 55 M HN 0.462 nan 8.290 nan 0.000 0.426 56 N N 0.312 119.009 118.700 -0.005 0.000 2.236 56 N HA -0.002 4.738 4.740 0.000 0.000 0.196 56 N C 0.354 175.868 175.510 0.006 0.000 1.114 56 N CA -0.033 53.015 53.050 -0.003 0.000 0.859 56 N CB 0.099 38.583 38.487 -0.006 0.000 0.982 56 N HN 0.331 nan 8.380 nan 0.000 0.493 57 N N 2.919 121.629 118.700 0.018 0.000 2.452 57 N HA 0.026 4.766 4.740 0.000 0.000 0.266 57 N C -1.734 173.793 175.510 0.028 0.000 1.209 57 N CA -1.145 51.925 53.050 0.033 0.000 0.929 57 N CB 1.604 40.129 38.487 0.063 0.000 1.063 57 N HN -0.017 nan 8.380 nan 0.000 0.472 58 P HA -0.055 nan 4.420 nan 0.000 0.218 58 P C 0.850 178.134 177.300 -0.026 0.000 1.149 58 P CA 1.324 64.419 63.100 -0.008 0.000 0.817 58 P CB 0.395 32.084 31.700 -0.018 0.000 0.785 59 K N -0.645 119.713 120.400 -0.070 0.000 2.155 59 K HA -0.034 4.286 4.320 0.000 0.000 0.203 59 K C 1.895 178.478 176.600 -0.029 0.000 1.052 59 K CA 0.771 56.916 56.287 -0.236 0.000 0.948 59 K CB -0.529 31.613 32.500 -0.596 0.000 0.728 59 K HN -0.061 nan 8.250 nan 0.000 0.448 60 V N 1.290 121.309 119.914 0.175 0.000 2.307 60 V HA -0.255 3.865 4.120 0.000 0.000 0.245 60 V C 1.871 178.065 176.094 0.166 0.000 1.045 60 V CA 1.719 64.176 62.300 0.262 0.000 1.024 60 V CB -0.290 31.621 31.823 0.146 0.000 0.651 60 V HN 0.230 nan 8.190 nan 0.000 0.449 61 K N 0.549 121.001 120.400 0.088 0.000 2.044 61 K HA -0.167 4.153 4.320 0.000 0.000 0.210 61 K C 2.215 178.857 176.600 0.070 0.000 1.049 61 K CA 1.759 58.080 56.287 0.056 0.000 0.927 61 K CB -0.582 31.933 32.500 0.024 0.000 0.713 61 K HN 0.487 nan 8.250 nan 0.000 0.443 62 A N 0.054 122.917 122.820 0.071 0.000 1.929 62 A HA -0.178 4.142 4.320 0.000 0.000 0.216 62 A C 1.977 179.640 177.584 0.133 0.000 1.176 62 A CA 1.667 53.746 52.037 0.069 0.000 0.628 62 A CB -0.663 18.353 19.000 0.027 0.000 0.816 62 A HN 0.373 nan 8.150 nan 0.000 0.444 63 H N -0.253 118.893 119.070 0.127 0.000 2.357 63 H HA -0.001 4.555 4.556 -0.000 0.000 0.301 63 H C 2.219 177.666 175.328 0.199 0.000 1.082 63 H CA 1.715 57.906 56.048 0.239 0.000 1.342 63 H CB -0.547 29.519 29.762 0.507 0.000 1.389 63 H HN 0.353 nan 8.280 nan 0.000 0.511 64 G N 0.880 109.787 108.800 0.177 0.000 2.469 64 G HA2 -0.336 3.624 3.960 0.000 0.000 0.219 64 G HA3 -0.336 3.624 3.960 0.000 0.000 0.219 64 G C 1.782 176.720 174.900 0.063 0.000 1.150 64 G CA 0.932 46.092 45.100 0.100 0.000 0.763 64 G HN 0.323 nan 8.290 nan 0.000 0.561 65 K N 0.804 121.237 120.400 0.054 0.000 2.097 65 K HA -0.041 4.279 4.320 0.000 0.000 0.205 65 K C 2.458 179.092 176.600 0.056 0.000 1.050 65 K CA 1.091 57.408 56.287 0.049 0.000 0.938 65 K CB -0.247 32.276 32.500 0.038 0.000 0.718 65 K HN 0.268 nan 8.250 nan 0.000 0.442 66 K N 0.326 120.735 120.400 0.015 0.000 2.097 66 K HA -0.068 4.252 4.320 0.000 0.000 0.205 66 K C 2.122 178.743 176.600 0.036 0.000 1.050 66 K CA 1.027 57.313 56.287 -0.001 0.000 0.938 66 K CB -0.046 32.407 32.500 -0.078 0.000 0.718 66 K HN -0.044 nan 8.250 nan 0.000 0.442 67 V N 2.085 122.013 119.914 0.024 0.000 2.295 67 V HA -0.237 3.883 4.120 0.000 0.000 0.246 67 V C 2.316 178.620 176.094 0.349 0.000 1.049 67 V CA 1.418 63.823 62.300 0.174 0.000 1.024 67 V CB -0.361 31.566 31.823 0.174 0.000 0.648 67 V HN 0.320 nan 8.190 nan 0.000 0.447 68 L N -0.188 121.209 121.223 0.290 0.000 2.141 68 L HA -0.163 4.177 4.340 0.000 0.000 0.209 68 L C 2.349 179.469 176.870 0.417 0.000 1.094 68 L CA 1.919 56.985 54.840 0.378 0.000 0.763 68 L CB -1.132 41.058 42.059 0.218 0.000 0.908 68 L HN 0.415 nan 8.230 nan 0.000 0.437 69 D N -0.539 120.020 120.400 0.264 0.000 2.117 69 D HA -0.161 4.479 4.640 0.000 0.000 0.197 69 D C 2.319 178.746 176.300 0.213 0.000 0.987 69 D CA 1.638 55.767 54.000 0.215 0.000 0.829 69 D CB 0.097 40.971 40.800 0.124 0.000 0.961 69 D HN 0.336 nan 8.370 nan 0.000 0.460 70 S N -0.586 115.237 115.700 0.204 0.000 2.402 70 S HA -0.137 4.334 4.470 0.000 0.000 0.229 70 S C 2.066 176.781 174.600 0.192 0.000 1.021 70 S CA 0.509 58.783 58.200 0.123 0.000 0.974 70 S CB -0.599 62.685 63.200 0.140 0.000 0.800 70 S HN 0.123 nan 8.310 nan 0.000 0.484 71 F N 2.350 122.448 119.950 0.247 0.000 2.128 71 F HA 0.036 4.564 4.527 0.000 0.000 0.295 71 F C 2.971 178.819 175.800 0.080 0.000 1.100 71 F CA 1.535 59.660 58.000 0.208 0.000 1.260 71 F CB -0.653 38.464 39.000 0.194 0.000 1.009 71 F HN 0.182 nan 8.300 nan 0.000 0.476 72 S N -0.035 115.919 115.700 0.423 0.000 2.387 72 S HA -0.272 4.199 4.470 0.000 0.000 0.230 72 S C 1.751 176.451 174.600 0.167 0.000 1.035 72 S CA 1.599 60.025 58.200 0.376 0.000 1.014 72 S CB -0.646 62.919 63.200 0.607 0.000 0.836 72 S HN 0.408 nan 8.310 nan 0.000 0.466 73 N N 1.450 120.227 118.700 0.128 0.000 2.142 73 N HA -0.039 4.701 4.740 0.000 0.000 0.186 73 N C 1.807 177.377 175.510 0.100 0.000 1.023 73 N CA 1.556 54.650 53.050 0.073 0.000 0.852 73 N CB -0.829 37.628 38.487 -0.049 0.000 0.998 73 N HN 0.328 nan 8.380 nan 0.000 0.424 74 G N 0.442 109.257 108.800 0.024 0.000 2.422 74 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 74 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 74 G C 1.431 176.364 174.900 0.054 0.000 1.146 74 G CA 0.772 45.935 45.100 0.105 0.000 0.769 74 G HN 0.234 nan 8.290 nan 0.000 0.547 75 M N 0.462 120.038 119.600 -0.040 0.000 2.202 75 M HA -0.033 4.447 4.480 0.000 0.000 0.262 75 M C 2.271 178.512 176.300 -0.097 0.000 1.063 75 M CA 1.170 56.385 55.300 -0.142 0.000 1.097 75 M CB -0.666 31.726 32.600 -0.347 0.000 1.382 75 M HN 0.236 nan 8.290 nan 0.000 0.413 76 K N -0.791 119.564 120.400 -0.075 0.000 2.296 76 K HA -0.042 4.278 4.320 0.000 0.000 0.200 76 K C 0.403 176.702 176.600 -0.503 0.000 1.048 76 K CA 0.700 56.840 56.287 -0.244 0.000 0.966 76 K CB 0.141 32.480 32.500 -0.269 0.000 0.754 76 K HN 0.520 nan 8.250 nan 0.000 0.466 77 H N 0.386 119.427 119.070 -0.048 0.000 2.551 77 H HA 0.148 4.704 4.556 -0.000 0.000 0.238 77 H C 0.817 176.124 175.328 -0.035 0.000 1.345 77 H CA -0.134 55.887 56.048 -0.046 0.000 1.105 77 H CB 0.208 29.931 29.762 -0.064 0.000 1.805 77 H HN 0.007 nan 8.280 nan 0.000 0.553 78 L N -0.131 121.095 121.223 0.004 0.000 2.549 78 L HA -0.128 4.212 4.340 0.000 0.000 0.230 78 L C 1.176 178.045 176.870 -0.002 0.000 1.162 78 L CA 1.053 55.887 54.840 -0.011 0.000 0.834 78 L CB 0.073 42.099 42.059 -0.057 0.000 0.947 78 L HN 0.222 nan 8.230 nan 0.000 0.452 79 D N -1.420 118.986 120.400 0.011 0.000 2.423 79 D HA 0.003 4.643 4.640 0.000 0.000 0.208 79 D C 0.193 176.504 176.300 0.019 0.000 1.068 79 D CA 0.538 54.542 54.000 0.007 0.000 0.860 79 D CB 0.540 41.338 40.800 -0.003 0.000 0.992 79 D HN 0.109 nan 8.370 nan 0.000 0.504 80 D N 0.600 121.025 120.400 0.041 0.000 2.513 80 D HA 0.175 4.815 4.640 0.000 0.000 0.295 80 D C 1.136 177.456 176.300 0.034 0.000 1.202 80 D CA -0.176 53.839 54.000 0.025 0.000 0.849 80 D CB 0.201 41.010 40.800 0.016 0.000 1.116 80 D HN -0.104 nan 8.370 nan 0.000 0.502 81 L N 0.954 122.205 121.223 0.048 0.000 2.072 81 L HA -0.004 4.336 4.340 0.000 0.000 0.205 81 L C 2.301 179.245 176.870 0.122 0.000 1.079 81 L CA 0.654 55.567 54.840 0.121 0.000 0.752 81 L CB -0.075 42.025 42.059 0.068 0.000 0.906 81 L HN 0.223 nan 8.230 nan 0.000 0.436 82 K N 0.200 120.601 120.400 0.001 0.000 2.020 82 K HA -0.192 4.128 4.320 0.000 0.000 0.212 82 K C 2.039 178.573 176.600 -0.110 0.000 1.050 82 K CA 1.690 57.915 56.287 -0.103 0.000 0.929 82 K CB -0.511 31.876 32.500 -0.189 0.000 0.714 82 K HN 0.390 nan 8.250 nan 0.000 0.443 83 G N -0.220 108.520 108.800 -0.100 0.000 2.422 83 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 83 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 83 G C 1.326 176.124 174.900 -0.170 0.000 1.146 83 G CA 1.304 46.330 45.100 -0.124 0.000 0.769 83 G HN 0.287 nan 8.290 nan 0.000 0.547 84 T N 0.189 114.624 114.554 -0.198 0.000 3.072 84 T HA 0.070 4.420 4.350 0.000 0.000 0.266 84 T C 0.937 175.272 174.700 -0.608 0.000 1.127 84 T CA 0.532 62.380 62.100 -0.421 0.000 1.107 84 T CB -0.169 68.421 68.868 -0.464 0.000 0.910 84 T HN 0.285 nan 8.240 nan 0.000 0.513 85 F N -0.212 119.626 119.950 -0.187 0.000 2.775 85 F HA 0.572 5.099 4.527 0.000 0.000 0.313 85 F C 1.758 177.459 175.800 -0.165 0.000 1.121 85 F CA -0.863 57.027 58.000 -0.184 0.000 1.206 85 F CB -0.151 38.711 39.000 -0.231 0.000 1.052 85 F HN 0.030 nan 8.300 nan 0.000 0.524 86 A N 0.767 123.559 122.820 -0.047 0.000 1.859 86 A HA -0.157 4.163 4.320 0.000 0.000 0.217 86 A C 2.456 180.018 177.584 -0.038 0.000 1.198 86 A CA 2.331 54.330 52.037 -0.064 0.000 0.629 86 A CB -1.069 17.877 19.000 -0.090 0.000 0.830 86 A HN 0.331 nan 8.150 nan 0.000 0.446 87 A N -0.776 122.017 122.820 -0.046 0.000 1.930 87 A HA 0.048 4.368 4.320 0.000 0.000 0.217 87 A C 2.158 179.741 177.584 -0.001 0.000 1.175 87 A CA 1.406 53.424 52.037 -0.031 0.000 0.627 87 A CB -0.578 18.396 19.000 -0.043 0.000 0.815 87 A HN 0.478 nan 8.150 nan 0.000 0.443 88 L N -0.726 120.516 121.223 0.032 0.000 2.141 88 L HA -0.138 4.202 4.340 0.000 0.000 0.209 88 L C 2.873 179.830 176.870 0.144 0.000 1.094 88 L CA 1.346 56.265 54.840 0.132 0.000 0.763 88 L CB -0.365 41.811 42.059 0.195 0.000 0.908 88 L HN 0.493 nan 8.230 nan 0.000 0.437 89 S N -0.276 115.443 115.700 0.032 0.000 2.368 89 S HA -0.248 4.222 4.470 0.000 0.000 0.224 89 S C 1.986 176.555 174.600 -0.050 0.000 1.029 89 S CA 1.579 59.753 58.200 -0.044 0.000 0.988 89 S CB -0.117 63.051 63.200 -0.052 0.000 0.838 89 S HN 0.471 nan 8.310 nan 0.000 0.462 90 E N 0.033 120.207 120.200 -0.043 0.000 2.110 90 E HA -0.179 4.171 4.350 0.000 0.000 0.193 90 E C 2.127 178.672 176.600 -0.091 0.000 0.988 90 E CA 1.363 57.718 56.400 -0.074 0.000 0.804 90 E CB -0.251 29.418 29.700 -0.052 0.000 0.745 90 E HN 0.522 nan 8.360 nan 0.000 0.458 91 L N 0.505 121.688 121.223 -0.067 0.000 1.976 91 L HA -0.175 4.165 4.340 0.000 0.000 0.209 91 L C 2.045 178.815 176.870 -0.165 0.000 1.071 91 L CA 2.205 56.969 54.840 -0.126 0.000 0.746 91 L CB -0.656 41.316 42.059 -0.146 0.000 0.890 91 L HN 0.146 nan 8.230 nan 0.000 0.432 92 H N -1.452 117.580 119.070 -0.064 0.000 2.389 92 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 92 H C 2.213 177.538 175.328 -0.005 0.000 1.081 92 H CA 1.988 58.039 56.048 0.005 0.000 1.345 92 H CB -0.510 29.295 29.762 0.071 0.000 1.393 92 H HN 0.446 nan 8.280 nan 0.000 0.520 93 C N 0.097 119.366 119.300 -0.051 0.000 2.602 93 C HA -0.023 4.437 4.460 0.000 0.000 0.282 93 C C 2.224 176.990 174.990 -0.374 0.000 1.313 93 C CA 0.421 59.215 59.018 -0.373 0.000 1.699 93 C CB -0.189 26.976 27.740 -0.958 0.000 2.124 93 C HN 0.577 nan 8.230 nan 0.000 0.509 94 D N 1.263 121.462 120.400 -0.334 0.000 2.103 94 D HA -0.075 4.565 4.640 0.000 0.000 0.199 94 D C 2.154 178.166 176.300 -0.481 0.000 0.978 94 D CA 1.199 55.016 54.000 -0.305 0.000 0.829 94 D CB -0.340 40.367 40.800 -0.156 0.000 0.981 94 D HN 0.579 nan 8.370 nan 0.000 0.464 95 K N 0.085 120.270 120.400 -0.357 0.000 2.063 95 K HA 0.164 4.484 4.320 0.000 0.000 0.204 95 K C 2.392 178.824 176.600 -0.279 0.000 1.039 95 K CA 0.307 56.438 56.287 -0.260 0.000 0.957 95 K CB -0.042 32.380 32.500 -0.130 0.000 0.764 95 K HN 0.069 nan 8.250 nan 0.000 0.447 96 L N 0.162 121.262 121.223 -0.205 0.000 2.131 96 L HA 0.002 4.342 4.340 0.000 0.000 0.206 96 L C 0.164 177.138 176.870 0.174 0.000 1.087 96 L CA 0.557 55.399 54.840 0.004 0.000 0.767 96 L CB -0.592 41.448 42.059 -0.032 0.000 0.917 96 L HN 0.384 nan 8.230 nan 0.000 0.441 97 H N -1.349 117.835 119.070 0.190 0.000 2.886 97 H HA -0.094 4.462 4.556 0.000 0.000 0.294 97 H C -0.211 175.291 175.328 0.290 0.000 1.246 97 H CA 0.083 56.290 56.048 0.265 0.000 1.142 97 H CB -2.139 27.756 29.762 0.223 0.000 1.358 97 H HN 0.077 nan 8.280 nan 0.000 0.406 98 V N 1.482 121.538 119.914 0.236 0.000 2.555 98 V HA -0.008 4.112 4.120 0.000 0.000 0.286 98 V C 1.300 177.358 176.094 -0.061 0.000 1.044 98 V CA -0.074 62.175 62.300 -0.084 0.000 1.026 98 V CB 1.568 33.245 31.823 -0.244 0.000 0.981 98 V HN 0.311 nan 8.190 nan 0.000 0.480 99 D N 7.352 127.672 120.400 -0.134 0.000 2.425 99 D HA 0.065 4.705 4.640 0.000 0.000 0.247 99 D C -1.480 174.470 176.300 -0.584 0.000 1.147 99 D CA -1.333 52.492 54.000 -0.292 0.000 0.879 99 D CB 2.002 42.691 40.800 -0.184 0.000 1.179 99 D HN 0.266 nan 8.370 nan 0.000 0.456 100 P HA -0.152 nan 4.420 nan 0.000 0.221 100 P C 0.975 177.996 177.300 -0.465 0.000 1.145 100 P CA 0.766 63.452 63.100 -0.690 0.000 0.795 100 P CB 0.346 31.957 31.700 -0.149 0.000 0.775 101 E N 0.515 120.526 120.200 -0.314 0.000 2.160 101 E HA -0.181 4.169 4.350 0.000 0.000 0.195 101 E C 1.753 178.254 176.600 -0.165 0.000 0.991 101 E CA 1.226 57.522 56.400 -0.174 0.000 0.810 101 E CB -0.992 28.625 29.700 -0.139 0.000 0.742 101 E HN 0.174 nan 8.360 nan 0.000 0.466 102 N N -0.369 118.177 118.700 -0.256 0.000 2.309 102 N HA -0.133 4.607 4.740 0.000 0.000 0.182 102 N C 1.406 176.880 175.510 -0.060 0.000 1.018 102 N CA 0.890 53.846 53.050 -0.156 0.000 0.876 102 N CB -0.293 38.112 38.487 -0.137 0.000 0.972 102 N HN 0.233 nan 8.380 nan 0.000 0.434 103 F N 1.710 121.654 119.950 -0.009 0.000 2.234 103 F HA 0.032 4.559 4.527 0.000 0.000 0.299 103 F C 2.271 178.074 175.800 0.005 0.000 1.087 103 F CA 0.408 58.394 58.000 -0.023 0.000 1.340 103 F CB -0.478 38.486 39.000 -0.061 0.000 1.031 103 F HN -0.067 nan 8.300 nan 0.000 0.500 104 K N 0.431 120.915 120.400 0.139 0.000 2.025 104 K HA -0.083 4.237 4.320 0.000 0.000 0.207 104 K C 2.160 178.789 176.600 0.048 0.000 1.049 104 K CA 1.062 57.399 56.287 0.083 0.000 0.933 104 K CB -0.592 31.929 32.500 0.034 0.000 0.714 104 K HN 0.285 nan 8.250 nan 0.000 0.438 105 L N 0.836 122.044 121.223 -0.026 0.000 2.012 105 L HA -0.232 4.108 4.340 0.000 0.000 0.210 105 L C 2.557 179.441 176.870 0.023 0.000 1.073 105 L CA 0.791 55.559 54.840 -0.120 0.000 0.748 105 L CB -0.607 41.222 42.059 -0.383 0.000 0.891 105 L HN 0.175 nan 8.230 nan 0.000 0.431 106 L N 0.575 121.848 121.223 0.084 0.000 2.046 106 L HA -0.065 4.275 4.340 0.000 0.000 0.208 106 L C 2.386 179.330 176.870 0.125 0.000 1.077 106 L CA 2.123 57.043 54.840 0.134 0.000 0.747 106 L CB -1.180 40.994 42.059 0.192 0.000 0.896 106 L HN 0.133 nan 8.230 nan 0.000 0.432 107 G N -0.791 108.103 108.800 0.156 0.000 2.446 107 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 107 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 107 G C 1.461 176.423 174.900 0.103 0.000 1.168 107 G CA 1.062 46.259 45.100 0.161 0.000 0.771 107 G HN 0.585 nan 8.290 nan 0.000 0.551 108 N N -0.176 118.585 118.700 0.102 0.000 2.120 108 N HA -0.092 4.649 4.740 0.000 0.000 0.188 108 N C 2.241 177.807 175.510 0.093 0.000 1.024 108 N CA 0.922 54.033 53.050 0.101 0.000 0.852 108 N CB -0.067 38.481 38.487 0.101 0.000 1.003 108 N HN 0.172 nan 8.380 nan 0.000 0.424 109 V N 1.960 121.935 119.914 0.103 0.000 2.407 109 V HA -0.202 3.918 4.120 0.000 0.000 0.248 109 V C 2.234 178.334 176.094 0.010 0.000 1.055 109 V CA 1.225 63.574 62.300 0.082 0.000 1.049 109 V CB -0.512 31.381 31.823 0.116 0.000 0.662 109 V HN 0.408 nan 8.190 nan 0.000 0.455 110 L N -0.157 121.052 121.223 -0.022 0.000 2.042 110 L HA -0.174 4.166 4.340 0.000 0.000 0.210 110 L C 2.482 179.283 176.870 -0.115 0.000 1.076 110 L CA 1.789 56.567 54.840 -0.103 0.000 0.749 110 L CB -0.223 41.706 42.059 -0.216 0.000 0.893 110 L HN 0.225 nan 8.230 nan 0.000 0.432 111 V N -0.500 119.386 119.914 -0.047 0.000 2.287 111 V HA -0.300 3.820 4.120 0.000 0.000 0.248 111 V C 2.557 178.596 176.094 -0.093 0.000 1.053 111 V CA 1.746 64.030 62.300 -0.027 0.000 1.027 111 V CB -0.476 31.435 31.823 0.147 0.000 0.646 111 V HN 0.281 nan 8.190 nan 0.000 0.447 112 V N -0.215 119.687 119.914 -0.021 0.000 2.287 112 V HA -0.257 3.863 4.120 0.000 0.000 0.248 112 V C 2.426 178.469 176.094 -0.085 0.000 1.053 112 V CA 2.125 64.412 62.300 -0.021 0.000 1.027 112 V CB -0.603 31.228 31.823 0.014 0.000 0.646 112 V HN 0.422 nan 8.190 nan 0.000 0.447 113 V N -0.271 119.583 119.914 -0.100 0.000 2.343 113 V HA -0.256 3.864 4.120 0.000 0.000 0.247 113 V C 2.281 178.281 176.094 -0.157 0.000 1.051 113 V CA 1.947 64.180 62.300 -0.112 0.000 1.036 113 V CB -0.576 31.191 31.823 -0.092 0.000 0.654 113 V HN 0.457 nan 8.190 nan 0.000 0.451 114 L N -0.061 120.994 121.223 -0.281 0.000 2.141 114 L HA -0.117 4.223 4.340 0.000 0.000 0.209 114 L C 2.699 179.290 176.870 -0.464 0.000 1.094 114 L CA 1.372 55.975 54.840 -0.394 0.000 0.763 114 L CB -0.760 40.808 42.059 -0.818 0.000 0.908 114 L HN 0.362 nan 8.230 nan 0.000 0.437 115 A N -0.030 122.484 122.820 -0.509 0.000 1.873 115 A HA -0.208 4.112 4.320 0.000 0.000 0.215 115 A C 2.444 180.017 177.584 -0.019 0.000 1.186 115 A CA 1.389 53.343 52.037 -0.138 0.000 0.616 115 A CB -0.493 18.547 19.000 0.066 0.000 0.823 115 A HN 0.268 nan 8.150 nan 0.000 0.442 116 R N -0.300 120.163 120.500 -0.062 0.000 2.096 116 R HA -0.103 4.237 4.340 0.000 0.000 0.235 116 R C 1.697 177.935 176.300 -0.103 0.000 1.127 116 R CA 1.586 57.650 56.100 -0.060 0.000 0.968 116 R CB -0.211 30.047 30.300 -0.071 0.000 0.861 116 R HN 0.575 nan 8.270 nan 0.000 0.440 117 N N -0.868 117.740 118.700 -0.153 0.000 2.376 117 N HA -0.074 4.666 4.740 0.000 0.000 0.177 117 N C 0.751 175.900 175.510 -0.603 0.000 1.024 117 N CA 0.984 53.812 53.050 -0.371 0.000 0.893 117 N CB 0.213 38.459 38.487 -0.401 0.000 0.980 117 N HN 0.170 nan 8.380 nan 0.000 0.439 118 F N 0.189 120.136 119.950 -0.005 0.000 2.706 118 F HA 0.291 4.818 4.527 0.000 0.000 0.308 118 F C 1.800 177.686 175.800 0.144 0.000 1.095 118 F CA 0.070 58.140 58.000 0.117 0.000 1.244 118 F CB 0.202 39.408 39.000 0.343 0.000 1.063 118 F HN -0.055 nan 8.300 nan 0.000 0.582 119 G N 2.061 110.983 108.800 0.204 0.000 2.634 119 G HA2 -0.529 3.431 3.960 0.000 0.000 0.309 119 G HA3 -0.529 3.431 3.960 0.000 0.000 0.309 119 G C 1.209 176.241 174.900 0.219 0.000 1.265 119 G CA 0.980 46.177 45.100 0.162 0.000 0.998 119 G HN 0.439 nan 8.290 nan 0.000 0.551 120 K N 0.509 121.005 120.400 0.161 0.000 2.281 120 K HA -0.009 4.311 4.320 0.000 0.000 0.203 120 K C 1.937 178.635 176.600 0.163 0.000 1.046 120 K CA 2.517 58.885 56.287 0.135 0.000 0.938 120 K CB -0.107 32.449 32.500 0.093 0.000 0.737 120 K HN 0.492 nan 8.250 nan 0.000 0.458 121 E N -0.086 120.260 120.200 0.243 0.000 2.204 121 E HA -0.107 4.243 4.350 0.000 0.000 0.194 121 E C -0.177 176.590 176.600 0.279 0.000 0.989 121 E CA 0.547 57.126 56.400 0.297 0.000 0.824 121 E CB -0.103 29.877 29.700 0.466 0.000 0.756 121 E HN 0.374 nan 8.360 nan 0.000 0.477 122 F N 3.051 123.072 119.950 0.118 0.000 2.573 122 F HA 0.052 4.579 4.527 -0.000 0.000 0.349 122 F C 0.493 176.273 175.800 -0.034 0.000 1.213 122 F CA -0.534 57.437 58.000 -0.047 0.000 1.300 122 F CB -0.261 38.752 39.000 0.023 0.000 1.661 122 F HN -0.264 nan 8.300 nan 0.000 0.616 123 T N 1.994 116.403 114.554 -0.242 0.000 2.856 123 T HA 0.178 4.528 4.350 0.000 0.000 0.306 123 T C -1.599 172.912 174.700 -0.315 0.000 1.062 123 T CA -1.408 60.573 62.100 -0.198 0.000 1.083 123 T CB 1.145 69.941 68.868 -0.120 0.000 0.984 123 T HN 0.204 nan 8.240 nan 0.000 0.542 124 P HA -0.105 nan 4.420 nan 0.000 0.216 124 P C 1.700 178.893 177.300 -0.178 0.000 1.150 124 P CA 0.629 63.635 63.100 -0.156 0.000 0.843 124 P CB -0.233 31.420 31.700 -0.077 0.000 0.787 125 V N -0.818 119.000 119.914 -0.161 0.000 2.307 125 V HA -0.197 3.923 4.120 0.000 0.000 0.245 125 V C 2.380 178.362 176.094 -0.188 0.000 1.045 125 V CA 1.430 63.647 62.300 -0.138 0.000 1.024 125 V CB -1.380 30.384 31.823 -0.098 0.000 0.651 125 V HN 0.037 nan 8.190 nan 0.000 0.449 126 L N 0.211 121.269 121.223 -0.275 0.000 2.046 126 L HA -0.194 4.146 4.340 0.000 0.000 0.208 126 L C 2.590 179.246 176.870 -0.356 0.000 1.077 126 L CA 2.108 56.752 54.840 -0.326 0.000 0.747 126 L CB -1.041 40.740 42.059 -0.462 0.000 0.896 126 L HN 0.450 nan 8.230 nan 0.000 0.432 127 Q N -0.921 118.491 119.800 -0.647 0.000 2.096 127 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 127 Q C 2.062 178.012 176.000 -0.084 0.000 0.982 127 Q CA 2.037 57.546 55.803 -0.489 0.000 0.850 127 Q CB -0.132 28.338 28.738 -0.446 0.000 0.901 127 Q HN 0.598 nan 8.270 nan 0.000 0.422 128 A N 1.023 123.776 122.820 -0.111 0.000 1.933 128 A HA -0.214 4.106 4.320 0.000 0.000 0.218 128 A C 1.653 179.216 177.584 -0.035 0.000 1.175 128 A CA 1.799 53.807 52.037 -0.048 0.000 0.628 128 A CB -0.531 18.433 19.000 -0.060 0.000 0.814 128 A HN 0.474 nan 8.150 nan 0.000 0.444 129 D N -0.959 119.394 120.400 -0.077 0.000 2.117 129 D HA -0.094 4.546 4.640 0.000 0.000 0.198 129 D C 1.562 177.774 176.300 -0.146 0.000 0.982 129 D CA 1.008 54.925 54.000 -0.137 0.000 0.828 129 D CB -0.430 40.240 40.800 -0.215 0.000 0.967 129 D HN 0.446 nan 8.370 nan 0.000 0.464 130 F N 1.519 121.458 119.950 -0.019 0.000 2.171 130 F HA -0.119 4.408 4.527 0.000 0.000 0.300 130 F C 2.553 178.394 175.800 0.068 0.000 1.090 130 F CA 0.881 58.918 58.000 0.061 0.000 1.293 130 F CB -0.219 38.886 39.000 0.174 0.000 1.013 130 F HN -0.104 nan 8.300 nan 0.000 0.486 131 Q N 0.484 120.408 119.800 0.207 0.000 2.135 131 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 131 Q C 2.139 178.194 176.000 0.092 0.000 0.981 131 Q CA 1.383 57.270 55.803 0.141 0.000 0.856 131 Q CB -0.461 28.334 28.738 0.095 0.000 0.902 131 Q HN 0.459 nan 8.270 nan 0.000 0.425 132 K N -0.001 120.425 120.400 0.043 0.000 2.026 132 K HA -0.095 4.225 4.320 0.000 0.000 0.208 132 K C 2.266 178.873 176.600 0.012 0.000 1.048 132 K CA 1.316 57.608 56.287 0.007 0.000 0.929 132 K CB -0.124 32.355 32.500 -0.035 0.000 0.713 132 K HN -0.018 nan 8.250 nan 0.000 0.439 133 V N 1.530 121.447 119.914 0.005 0.000 2.261 133 V HA -0.244 3.876 4.120 0.000 0.000 0.246 133 V C 2.419 178.575 176.094 0.105 0.000 1.047 133 V CA 2.037 64.349 62.300 0.020 0.000 1.015 133 V CB -0.654 31.151 31.823 -0.030 0.000 0.642 133 V HN 0.285 nan 8.190 nan 0.000 0.446 134 V N -0.487 119.550 119.914 0.205 0.000 2.490 134 V HA -0.164 3.956 4.120 0.000 0.000 0.250 134 V C 2.409 178.577 176.094 0.123 0.000 1.061 134 V CA 2.010 64.460 62.300 0.249 0.000 1.064 134 V CB -1.323 30.666 31.823 0.278 0.000 0.670 134 V HN 0.397 nan 8.190 nan 0.000 0.461 135 A N 1.198 124.069 122.820 0.084 0.000 1.930 135 A HA 0.139 4.459 4.320 0.000 0.000 0.217 135 A C 2.382 179.972 177.584 0.010 0.000 1.175 135 A CA 1.691 53.759 52.037 0.051 0.000 0.627 135 A CB -1.396 17.631 19.000 0.045 0.000 0.815 135 A HN 0.696 nan 8.150 nan 0.000 0.443 136 G N -0.376 108.417 108.800 -0.011 0.000 2.421 136 G HA2 -0.111 3.849 3.960 0.000 0.000 0.216 136 G HA3 -0.111 3.849 3.960 0.000 0.000 0.216 136 G C 1.506 176.321 174.900 -0.142 0.000 1.171 136 G CA 1.282 46.353 45.100 -0.049 0.000 0.775 136 G HN 0.303 nan 8.290 nan 0.000 0.543 137 V N 1.655 121.432 119.914 -0.228 0.000 2.295 137 V HA -0.130 3.990 4.120 0.000 0.000 0.246 137 V C 3.336 179.130 176.094 -0.500 0.000 1.049 137 V CA 2.001 63.957 62.300 -0.573 0.000 1.024 137 V CB -0.931 30.425 31.823 -0.780 0.000 0.648 137 V HN 0.467 nan 8.190 nan 0.000 0.447 138 A N 0.064 122.757 122.820 -0.212 0.000 1.972 138 A HA -0.263 4.057 4.320 0.000 0.000 0.219 138 A C 2.061 179.640 177.584 -0.008 0.000 1.169 138 A CA 2.260 54.259 52.037 -0.063 0.000 0.635 138 A CB -0.804 18.257 19.000 0.102 0.000 0.810 138 A HN 0.710 nan 8.150 nan 0.000 0.446 139 N N -0.136 118.560 118.700 -0.006 0.000 2.135 139 N HA -0.031 4.709 4.740 0.000 0.000 0.186 139 N C 2.042 177.601 175.510 0.082 0.000 1.027 139 N CA 0.911 54.021 53.050 0.100 0.000 0.849 139 N CB -0.241 38.299 38.487 0.088 0.000 1.002 139 N HN 0.467 nan 8.380 nan 0.000 0.425 140 A N 1.336 124.110 122.820 -0.076 0.000 1.940 140 A HA -0.114 4.206 4.320 0.000 0.000 0.219 140 A C 2.137 179.627 177.584 -0.157 0.000 1.176 140 A CA 1.111 53.082 52.037 -0.110 0.000 0.631 140 A CB -0.699 18.206 19.000 -0.159 0.000 0.814 140 A HN 0.201 nan 8.150 nan 0.000 0.446 141 L N -1.194 119.818 121.223 -0.351 0.000 2.109 141 L HA -0.100 4.240 4.340 0.000 0.000 0.207 141 L C 2.650 179.350 176.870 -0.283 0.000 1.086 141 L CA 0.967 55.497 54.840 -0.516 0.000 0.760 141 L CB -0.254 41.107 42.059 -1.162 0.000 0.910 141 L HN 0.418 nan 8.230 nan 0.000 0.437 142 A N -1.889 120.934 122.820 0.005 0.000 2.302 142 A HA -0.118 4.202 4.320 0.000 0.000 0.219 142 A C 1.735 179.239 177.584 -0.133 0.000 1.243 142 A CA 0.232 52.448 52.037 0.299 0.000 0.856 142 A CB -0.847 18.418 19.000 0.443 0.000 0.893 142 A HN 0.507 nan 8.150 nan 0.000 0.491 143 H N -0.118 118.825 119.070 -0.211 0.000 2.421 143 H HA 0.008 4.564 4.556 -0.000 0.000 0.298 143 H C 1.892 177.086 175.328 -0.224 0.000 1.087 143 H CA 1.356 57.269 56.048 -0.225 0.000 1.330 143 H CB 0.128 29.891 29.762 0.001 0.000 1.388 143 H HN 0.217 nan 8.280 nan 0.000 0.526 144 R N -0.207 120.218 120.500 -0.125 0.000 2.339 144 R HA -0.084 4.256 4.340 0.000 0.000 0.199 144 R C 0.728 176.875 176.300 -0.254 0.000 1.018 144 R CA 0.515 56.505 56.100 -0.183 0.000 1.036 144 R CB -0.260 29.917 30.300 -0.205 0.000 0.899 144 R HN 0.502 nan 8.270 nan 0.000 0.473 145 Y N -0.605 119.573 120.300 -0.203 0.000 2.266 145 Y HA 0.038 4.588 4.550 0.000 0.000 0.294 145 Y C 1.416 177.249 175.900 -0.111 0.000 1.127 145 Y CA -0.029 57.984 58.100 -0.146 0.000 1.140 145 Y CB -0.648 37.730 38.460 -0.136 0.000 1.071 145 Y HN 0.050 nan 8.280 nan 0.000 0.525 146 H N 0.000 119.144 119.070 0.123 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.057 56.048 0.015 0.000 1.023 146 H CB 0.000 29.728 29.762 -0.057 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496