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 1xxt_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.124 176.094 0.050 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.799 31.823 -0.039 0.000 1.184 2 H N 3.495 122.540 119.070 -0.042 0.000 2.541 2 H HA 0.543 5.097 4.556 -0.003 0.000 0.246 2 H C -1.903 173.397 175.328 -0.047 0.000 1.341 2 H CA -0.454 55.571 56.048 -0.039 0.000 1.469 2 H CB 1.138 30.883 29.762 -0.029 0.000 1.472 2 H HN 0.471 nan 8.280 nan 0.000 0.503 3 L N 4.372 125.428 121.223 -0.279 0.000 2.265 3 L HA 0.153 4.492 4.340 -0.003 0.000 0.289 3 L C 0.915 177.587 176.870 -0.331 0.000 1.033 3 L CA -0.267 54.403 54.840 -0.285 0.000 0.814 3 L CB 1.552 43.497 42.059 -0.189 0.000 1.203 3 L HN 0.614 nan 8.230 nan 0.000 0.423 4 T N 2.583 116.934 114.554 -0.338 0.000 2.856 4 T HA 0.183 4.531 4.350 -0.003 0.000 0.306 4 T C -1.495 173.109 174.700 -0.160 0.000 1.062 4 T CA -1.013 60.943 62.100 -0.241 0.000 1.083 4 T CB 0.782 69.544 68.868 -0.176 0.000 0.984 4 T HN 0.526 nan 8.240 nan 0.000 0.542 5 P HA -0.189 nan 4.420 nan 0.000 0.216 5 P C 1.295 178.545 177.300 -0.084 0.000 1.153 5 P CA 1.554 64.600 63.100 -0.091 0.000 0.858 5 P CB -0.033 31.627 31.700 -0.067 0.000 0.789 6 E N 0.377 120.530 120.200 -0.078 0.000 2.347 6 E HA -0.143 4.206 4.350 -0.003 0.000 0.196 6 E C 1.614 178.167 176.600 -0.080 0.000 1.008 6 E CA 0.791 57.152 56.400 -0.066 0.000 0.852 6 E CB -0.517 29.152 29.700 -0.052 0.000 0.783 6 E HN 0.407 nan 8.360 nan 0.000 0.505 7 E N 1.237 121.374 120.200 -0.106 0.000 2.122 7 E HA -0.077 4.272 4.350 -0.003 0.000 0.190 7 E C 1.977 178.490 176.600 -0.146 0.000 0.977 7 E CA 0.595 56.920 56.400 -0.125 0.000 0.820 7 E CB 0.070 29.683 29.700 -0.146 0.000 0.770 7 E HN 0.099 nan 8.360 nan 0.000 0.462 8 K N 1.077 121.393 120.400 -0.140 0.000 2.148 8 K HA -0.117 4.201 4.320 -0.003 0.000 0.204 8 K C 2.234 178.768 176.600 -0.110 0.000 1.050 8 K CA 1.471 57.672 56.287 -0.143 0.000 0.942 8 K CB 0.010 32.432 32.500 -0.129 0.000 0.724 8 K HN 0.051 nan 8.250 nan 0.000 0.446 9 S N -0.278 115.372 115.700 -0.082 0.000 2.395 9 S HA 0.012 4.481 4.470 -0.003 0.000 0.225 9 S C 2.169 176.749 174.600 -0.034 0.000 1.027 9 S CA 0.625 58.794 58.200 -0.050 0.000 0.965 9 S CB -0.186 62.990 63.200 -0.040 0.000 0.812 9 S HN 0.339 nan 8.310 nan 0.000 0.482 10 A N 1.360 124.152 122.820 -0.047 0.000 1.930 10 A HA 0.110 4.428 4.320 -0.003 0.000 0.217 10 A C 2.393 179.980 177.584 0.005 0.000 1.175 10 A CA 1.577 53.602 52.037 -0.021 0.000 0.627 10 A CB -1.105 17.873 19.000 -0.036 0.000 0.815 10 A HN 0.462 nan 8.150 nan 0.000 0.443 11 V N -0.478 119.375 119.914 -0.101 0.000 2.261 11 V HA -0.224 3.894 4.120 -0.003 0.000 0.246 11 V C 2.774 178.900 176.094 0.054 0.000 1.047 11 V CA 2.534 64.706 62.300 -0.214 0.000 1.015 11 V CB -1.150 30.377 31.823 -0.492 0.000 0.642 11 V HN 0.591 nan 8.190 nan 0.000 0.446 12 T N 0.175 114.735 114.554 0.010 0.000 2.746 12 T HA -0.160 4.189 4.350 -0.003 0.000 0.267 12 T C 2.041 176.820 174.700 0.133 0.000 1.039 12 T CA 1.615 63.761 62.100 0.077 0.000 1.142 12 T CB -0.439 68.431 68.868 0.003 0.000 0.866 12 T HN 0.568 nan 8.240 nan 0.000 0.444 13 A N 1.163 124.034 122.820 0.085 0.000 1.865 13 A HA -0.070 4.248 4.320 -0.003 0.000 0.217 13 A C 2.267 179.904 177.584 0.089 0.000 1.191 13 A CA 1.552 53.633 52.037 0.073 0.000 0.623 13 A CB -1.021 18.003 19.000 0.041 0.000 0.826 13 A HN 0.411 nan 8.150 nan 0.000 0.444 14 L N -1.381 119.902 121.223 0.100 0.000 2.017 14 L HA -0.157 4.182 4.340 -0.003 0.000 0.208 14 L C 2.374 179.292 176.870 0.080 0.000 1.073 14 L CA 1.781 56.610 54.840 -0.019 0.000 0.745 14 L CB -0.433 41.608 42.059 -0.031 0.000 0.894 14 L HN 0.698 nan 8.230 nan 0.000 0.432 15 W N 0.222 121.589 121.300 0.110 0.000 2.387 15 W HA -0.170 4.489 4.660 -0.003 0.000 0.272 15 W C 1.899 178.487 176.519 0.115 0.000 1.224 15 W CA 1.223 58.661 57.345 0.155 0.000 1.210 15 W CB -0.312 29.272 29.460 0.207 0.000 1.125 15 W HN 0.391 nan 8.180 nan 0.000 0.572 16 G N 0.556 109.460 108.800 0.175 0.000 2.448 16 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.219 16 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.219 16 G C 1.501 176.425 174.900 0.039 0.000 1.127 16 G CA 0.687 45.846 45.100 0.097 0.000 0.766 16 G HN 0.263 nan 8.290 nan 0.000 0.552 17 K N -0.169 120.266 120.400 0.058 0.000 2.400 17 K HA 0.192 4.511 4.320 -0.003 0.000 0.194 17 K C 0.276 176.955 176.600 0.131 0.000 1.033 17 K CA -0.245 56.128 56.287 0.143 0.000 1.021 17 K CB 0.662 33.359 32.500 0.328 0.000 0.808 17 K HN 0.141 nan 8.250 nan 0.000 0.505 18 V N 2.912 122.795 119.914 -0.052 0.000 2.614 18 V HA 0.004 4.123 4.120 -0.003 0.000 0.291 18 V C 0.205 176.153 176.094 -0.243 0.000 1.049 18 V CA -0.735 61.429 62.300 -0.226 0.000 1.038 18 V CB 0.981 32.351 31.823 -0.754 0.000 0.980 18 V HN 0.225 nan 8.190 nan 0.000 0.481 19 N N 4.001 122.597 118.700 -0.174 0.000 2.645 19 N HA 0.076 4.814 4.740 -0.003 0.000 0.233 19 N C 0.784 176.212 175.510 -0.137 0.000 1.058 19 N CA 0.009 52.989 53.050 -0.117 0.000 0.942 19 N CB 1.363 39.810 38.487 -0.067 0.000 1.210 19 N HN 0.554 nan 8.380 nan 0.000 0.512 20 V N 2.293 122.131 119.914 -0.127 0.000 2.469 20 V HA -0.193 3.926 4.120 -0.003 0.000 0.251 20 V C 1.284 177.364 176.094 -0.023 0.000 1.064 20 V CA 1.876 64.137 62.300 -0.065 0.000 1.066 20 V CB -0.236 31.623 31.823 0.061 0.000 0.667 20 V HN 0.448 nan 8.190 nan 0.000 0.461 21 D N 0.362 120.751 120.400 -0.019 0.000 2.087 21 D HA -0.229 4.410 4.640 -0.003 0.000 0.192 21 D C 2.105 178.393 176.300 -0.021 0.000 0.993 21 D CA 2.203 56.198 54.000 -0.010 0.000 0.828 21 D CB -0.264 40.531 40.800 -0.008 0.000 0.968 21 D HN 0.851 nan 8.370 nan 0.000 0.448 22 E N 0.852 121.034 120.200 -0.030 0.000 2.028 22 E HA -0.135 4.214 4.350 -0.003 0.000 0.191 22 E C 2.207 178.783 176.600 -0.040 0.000 0.988 22 E CA 0.932 57.321 56.400 -0.019 0.000 0.799 22 E CB -0.014 29.686 29.700 -0.001 0.000 0.755 22 E HN -0.020 nan 8.360 nan 0.000 0.447 23 V N 1.259 121.109 119.914 -0.106 0.000 2.407 23 V HA -0.186 3.932 4.120 -0.003 0.000 0.248 23 V C 2.463 178.485 176.094 -0.120 0.000 1.055 23 V CA 1.854 64.036 62.300 -0.197 0.000 1.049 23 V CB -0.935 30.700 31.823 -0.314 0.000 0.662 23 V HN 0.552 nan 8.190 nan 0.000 0.455 24 G N 0.196 108.955 108.800 -0.068 0.000 2.459 24 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.217 24 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.217 24 G C 1.635 176.515 174.900 -0.034 0.000 1.183 24 G CA 0.965 46.043 45.100 -0.036 0.000 0.776 24 G HN 0.576 nan 8.290 nan 0.000 0.552 25 G N 0.050 108.834 108.800 -0.027 0.000 2.408 25 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.217 25 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.217 25 G C 1.653 176.538 174.900 -0.025 0.000 1.150 25 G CA 1.009 46.097 45.100 -0.020 0.000 0.776 25 G HN 0.389 nan 8.290 nan 0.000 0.542 26 E N 0.619 120.801 120.200 -0.030 0.000 2.047 26 E HA -0.066 4.282 4.350 -0.003 0.000 0.191 26 E C 2.971 179.542 176.600 -0.049 0.000 0.987 26 E CA 1.020 57.403 56.400 -0.027 0.000 0.799 26 E CB -0.246 29.451 29.700 -0.006 0.000 0.752 26 E HN 0.343 nan 8.360 nan 0.000 0.449 27 A N 1.044 123.824 122.820 -0.066 0.000 1.873 27 A HA -0.146 4.172 4.320 -0.003 0.000 0.215 27 A C 2.215 179.778 177.584 -0.035 0.000 1.186 27 A CA 1.035 53.034 52.037 -0.063 0.000 0.616 27 A CB -0.587 18.360 19.000 -0.089 0.000 0.823 27 A HN 0.226 nan 8.150 nan 0.000 0.442 28 L N -0.032 121.175 121.223 -0.027 0.000 2.056 28 L HA 0.019 4.357 4.340 -0.003 0.000 0.207 28 L C 2.434 179.280 176.870 -0.040 0.000 1.078 28 L CA 2.076 56.906 54.840 -0.017 0.000 0.749 28 L CB -0.853 41.205 42.059 -0.002 0.000 0.901 28 L HN 0.324 nan 8.230 nan 0.000 0.433 29 G N -0.945 107.830 108.800 -0.041 0.000 2.433 29 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.216 29 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.216 29 G C 1.753 176.619 174.900 -0.057 0.000 1.186 29 G CA 0.709 45.781 45.100 -0.046 0.000 0.779 29 G HN 0.337 nan 8.290 nan 0.000 0.543 30 R N -0.520 119.943 120.500 -0.061 0.000 2.105 30 R HA -0.030 4.309 4.340 -0.003 0.000 0.239 30 R C 2.522 178.769 176.300 -0.089 0.000 1.135 30 R CA 1.170 57.219 56.100 -0.085 0.000 0.967 30 R CB -0.487 29.762 30.300 -0.085 0.000 0.861 30 R HN 0.392 nan 8.270 nan 0.000 0.442 31 L N 1.119 122.324 121.223 -0.030 0.000 2.012 31 L HA -0.167 4.171 4.340 -0.003 0.000 0.210 31 L C 1.921 178.774 176.870 -0.029 0.000 1.073 31 L CA 1.720 56.580 54.840 0.033 0.000 0.748 31 L CB -0.276 41.830 42.059 0.077 0.000 0.891 31 L HN 0.127 nan 8.230 nan 0.000 0.431 32 L N -1.668 119.531 121.223 -0.039 0.000 2.201 32 L HA -0.140 4.198 4.340 -0.003 0.000 0.212 32 L C 2.239 179.057 176.870 -0.087 0.000 1.105 32 L CA 0.569 55.385 54.840 -0.040 0.000 0.775 32 L CB -0.594 41.449 42.059 -0.028 0.000 0.913 32 L HN 0.179 nan 8.230 nan 0.000 0.440 33 V N -1.160 118.683 119.914 -0.118 0.000 2.426 33 V HA -0.114 4.005 4.120 -0.003 0.000 0.242 33 V C 2.301 178.255 176.094 -0.234 0.000 1.036 33 V CA 0.935 63.153 62.300 -0.136 0.000 1.044 33 V CB 0.285 32.041 31.823 -0.112 0.000 0.688 33 V HN 0.136 nan 8.190 nan 0.000 0.462 34 V N -1.220 118.472 119.914 -0.369 0.000 2.453 34 V HA -0.116 4.002 4.120 -0.003 0.000 0.247 34 V C 0.786 176.297 176.094 -0.972 0.000 1.048 34 V CA 1.358 63.252 62.300 -0.676 0.000 1.049 34 V CB -0.619 30.701 31.823 -0.838 0.000 0.672 34 V HN 0.625 nan 8.190 nan 0.000 0.457 35 Y N -0.040 120.006 120.300 -0.423 0.000 2.658 35 Y HA 0.409 4.957 4.550 -0.003 0.000 0.362 35 Y C -1.779 173.635 175.900 -0.809 0.000 1.017 35 Y CA -3.133 54.359 58.100 -1.012 0.000 1.134 35 Y CB 0.239 37.973 38.460 -1.209 0.000 1.144 35 Y HN 0.140 nan 8.280 nan 0.000 0.655 36 P HA -0.202 nan 4.420 nan 0.000 0.220 36 P C 1.185 178.505 177.300 0.033 0.000 1.144 36 P CA 1.599 64.657 63.100 -0.071 0.000 0.800 36 P CB -0.076 31.644 31.700 0.034 0.000 0.772 37 W N 0.811 122.167 121.300 0.093 0.000 2.421 37 W HA -0.097 4.561 4.660 -0.003 0.000 0.270 37 W C 1.679 178.224 176.519 0.044 0.000 1.233 37 W CA 1.519 58.889 57.345 0.043 0.000 1.226 37 W CB -2.520 26.960 29.460 0.033 0.000 1.121 37 W HN -0.041 nan 8.180 nan 0.000 0.579 38 T N -1.338 113.160 114.554 -0.093 0.000 3.051 38 T HA -0.165 4.184 4.350 -0.003 0.000 0.269 38 T C 1.476 176.322 174.700 0.243 0.000 1.127 38 T CA 1.454 63.625 62.100 0.119 0.000 1.107 38 T CB -0.532 68.385 68.868 0.081 0.000 0.898 38 T HN 0.490 nan 8.240 nan 0.000 0.517 39 Q N 0.977 120.863 119.800 0.143 0.000 2.437 39 Q HA -0.038 4.301 4.340 -0.003 0.000 0.210 39 Q C 2.518 178.525 176.000 0.013 0.000 0.972 39 Q CA 0.824 56.740 55.803 0.187 0.000 0.903 39 Q CB -0.280 28.523 28.738 0.107 0.000 0.967 39 Q HN 0.763 nan 8.270 nan 0.000 0.486 40 R N 0.050 120.439 120.500 -0.184 0.000 2.170 40 R HA -0.168 4.170 4.340 -0.003 0.000 0.242 40 R C 1.070 177.004 176.300 -0.609 0.000 1.145 40 R CA 1.581 57.425 56.100 -0.427 0.000 0.984 40 R CB -0.570 29.368 30.300 -0.604 0.000 0.869 40 R HN 0.232 nan 8.270 nan 0.000 0.455 41 F N -0.163 119.531 119.950 -0.427 0.000 2.743 41 F HA 0.221 4.748 4.527 -0.000 0.000 0.297 41 F C 0.562 175.741 175.800 -1.034 0.000 1.131 41 F CA 0.072 57.592 58.000 -0.800 0.000 1.426 41 F CB 0.308 38.615 39.000 -1.155 0.000 1.116 41 F HN -0.122 nan 8.300 nan 0.000 0.583 42 F N 0.387 120.211 119.950 -0.209 0.000 2.928 42 F HA 0.187 4.712 4.527 -0.003 0.000 0.337 42 F C 1.541 177.193 175.800 -0.246 0.000 1.259 42 F CA -0.614 57.075 58.000 -0.518 0.000 1.267 42 F CB -0.467 38.039 39.000 -0.823 0.000 0.986 42 F HN 0.038 nan 8.300 nan 0.000 0.507 43 E N -0.438 119.741 120.200 -0.035 0.000 2.338 43 E HA -0.153 4.196 4.350 -0.003 0.000 0.197 43 E C 1.610 178.268 176.600 0.097 0.000 1.007 43 E CA 1.342 57.761 56.400 0.032 0.000 0.849 43 E CB -0.191 29.508 29.700 -0.002 0.000 0.774 43 E HN 0.429 nan 8.360 nan 0.000 0.506 44 S N -0.275 115.507 115.700 0.136 0.000 2.593 44 S HA 0.095 4.563 4.470 -0.003 0.000 0.217 44 S C 1.365 176.191 174.600 0.376 0.000 0.966 44 S CA -0.371 57.957 58.200 0.213 0.000 0.914 44 S CB -0.673 62.646 63.200 0.198 0.000 0.776 44 S HN 0.331 nan 8.310 nan 0.000 0.523 45 F N 2.138 122.148 119.950 0.100 0.000 2.743 45 F HA 0.302 4.827 4.527 -0.002 0.000 0.297 45 F C 1.976 177.805 175.800 0.050 0.000 1.131 45 F CA 0.008 58.056 58.000 0.079 0.000 1.426 45 F CB 0.066 39.119 39.000 0.089 0.000 1.116 45 F HN 0.569 nan 8.300 nan 0.000 0.583 46 G N 0.819 109.755 108.800 0.227 0.000 2.481 46 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.230 46 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.230 46 G C -0.929 174.038 174.900 0.111 0.000 1.210 46 G CA -0.315 44.863 45.100 0.129 0.000 0.936 46 G HN 0.186 nan 8.290 nan 0.000 0.583 47 D N 1.122 121.569 120.400 0.077 0.000 2.363 47 D HA 0.453 5.091 4.640 -0.003 0.000 0.263 47 D C 1.211 177.548 176.300 0.061 0.000 1.258 47 D CA 0.319 54.353 54.000 0.057 0.000 0.907 47 D CB 0.066 40.888 40.800 0.037 0.000 1.107 47 D HN 0.480 nan 8.370 nan 0.000 0.495 48 L N 2.974 124.232 121.223 0.058 0.000 3.333 48 L HA 0.080 4.418 4.340 -0.003 0.000 0.299 48 L C 1.863 178.751 176.870 0.031 0.000 1.256 48 L CA -0.147 54.723 54.840 0.050 0.000 1.037 48 L CB 0.185 42.287 42.059 0.071 0.000 1.423 48 L HN 0.382 nan 8.230 nan 0.000 0.605 49 S N -0.947 114.769 115.700 0.027 0.000 2.419 49 S HA -0.067 4.401 4.470 -0.003 0.000 0.233 49 S C 1.058 175.663 174.600 0.009 0.000 1.016 49 S CA 1.110 59.321 58.200 0.018 0.000 0.974 49 S CB -0.453 62.758 63.200 0.018 0.000 0.786 49 S HN 0.521 nan 8.310 nan 0.000 0.492 50 T N -3.517 111.039 114.554 0.004 0.000 2.865 50 T HA 0.599 4.947 4.350 -0.003 0.000 0.294 50 T C -2.785 171.909 174.700 -0.011 0.000 1.119 50 T CA -1.750 60.347 62.100 -0.005 0.000 1.007 50 T CB 1.397 70.262 68.868 -0.005 0.000 1.225 50 T HN -0.194 nan 8.240 nan 0.000 0.515 51 P HA -0.034 nan 4.420 nan 0.000 0.215 51 P C 0.986 178.271 177.300 -0.024 0.000 1.153 51 P CA 1.054 64.136 63.100 -0.030 0.000 0.853 51 P CB 0.021 31.698 31.700 -0.039 0.000 0.788 52 D N -0.598 119.791 120.400 -0.018 0.000 2.144 52 D HA -0.077 4.561 4.640 -0.003 0.000 0.200 52 D C 1.965 178.259 176.300 -0.010 0.000 0.978 52 D CA 1.324 55.315 54.000 -0.016 0.000 0.833 52 D CB -0.449 40.343 40.800 -0.014 0.000 0.961 52 D HN 0.088 nan 8.370 nan 0.000 0.470 53 A N 0.941 123.758 122.820 -0.005 0.000 1.933 53 A HA -0.117 4.201 4.320 -0.003 0.000 0.218 53 A C 2.529 180.117 177.584 0.007 0.000 1.175 53 A CA 1.079 53.118 52.037 0.004 0.000 0.628 53 A CB -0.554 18.453 19.000 0.011 0.000 0.814 53 A HN 0.122 nan 8.150 nan 0.000 0.444 54 V N -0.139 119.776 119.914 0.002 0.000 2.273 54 V HA -0.213 3.905 4.120 -0.003 0.000 0.242 54 V C 2.625 178.714 176.094 -0.008 0.000 1.035 54 V CA 1.794 64.095 62.300 0.002 0.000 1.013 54 V CB -0.661 31.155 31.823 -0.011 0.000 0.652 54 V HN 0.482 nan 8.190 nan 0.000 0.452 55 M N 0.751 120.340 119.600 -0.018 0.000 2.202 55 M HA -0.100 4.378 4.480 -0.003 0.000 0.262 55 M C 2.046 178.335 176.300 -0.018 0.000 1.063 55 M CA 2.096 57.383 55.300 -0.022 0.000 1.097 55 M CB -1.609 30.975 32.600 -0.027 0.000 1.382 55 M HN 0.474 nan 8.290 nan 0.000 0.413 56 G N -0.401 108.390 108.800 -0.015 0.000 2.986 56 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.213 56 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.213 56 G C 0.614 175.503 174.900 -0.019 0.000 1.156 56 G CA -0.296 44.794 45.100 -0.016 0.000 0.763 56 G HN 0.390 nan 8.290 nan 0.000 0.547 57 N N 1.764 120.455 118.700 -0.015 0.000 2.414 57 N HA 0.046 4.784 4.740 -0.003 0.000 0.268 57 N C -1.048 174.431 175.510 -0.052 0.000 1.286 57 N CA -1.277 51.760 53.050 -0.021 0.000 0.896 57 N CB 1.925 40.416 38.487 0.007 0.000 1.093 57 N HN -0.008 nan 8.380 nan 0.000 0.480 58 P HA -0.155 nan 4.420 nan 0.000 0.218 58 P C 0.691 177.907 177.300 -0.140 0.000 1.148 58 P CA 1.472 64.525 63.100 -0.079 0.000 0.822 58 P CB 0.385 32.045 31.700 -0.066 0.000 0.784 59 K N -0.394 119.867 120.400 -0.233 0.000 2.103 59 K HA -0.023 4.295 4.320 -0.003 0.000 0.204 59 K C 2.147 178.451 176.600 -0.493 0.000 1.052 59 K CA 0.979 56.960 56.287 -0.510 0.000 0.945 59 K CB -0.717 31.242 32.500 -0.902 0.000 0.722 59 K HN 0.024 nan 8.250 nan 0.000 0.443 60 V N 2.353 122.136 119.914 -0.218 0.000 2.358 60 V HA -0.226 3.892 4.120 -0.003 0.000 0.246 60 V C 2.135 178.230 176.094 0.002 0.000 1.047 60 V CA 1.647 63.949 62.300 0.004 0.000 1.035 60 V CB -0.376 31.468 31.823 0.035 0.000 0.658 60 V HN 0.291 nan 8.190 nan 0.000 0.452 61 K N 0.297 120.674 120.400 -0.037 0.000 2.057 61 K HA -0.120 4.198 4.320 -0.003 0.000 0.207 61 K C 2.296 178.889 176.600 -0.012 0.000 1.049 61 K CA 1.519 57.792 56.287 -0.023 0.000 0.931 61 K CB -0.384 32.097 32.500 -0.031 0.000 0.714 61 K HN 0.480 nan 8.250 nan 0.000 0.440 62 A N 0.946 123.750 122.820 -0.027 0.000 1.898 62 A HA -0.194 4.124 4.320 -0.003 0.000 0.216 62 A C 1.972 179.586 177.584 0.050 0.000 1.181 62 A CA 1.588 53.621 52.037 -0.006 0.000 0.620 62 A CB -0.682 18.293 19.000 -0.042 0.000 0.819 62 A HN 0.313 nan 8.150 nan 0.000 0.442 63 H N -0.277 118.786 119.070 -0.013 0.000 2.357 63 H HA -0.008 4.547 4.556 -0.002 0.000 0.301 63 H C 2.218 177.606 175.328 0.101 0.000 1.082 63 H CA 1.705 57.817 56.048 0.107 0.000 1.342 63 H CB -0.569 29.360 29.762 0.280 0.000 1.389 63 H HN 0.355 nan 8.280 nan 0.000 0.511 64 G N 0.537 109.359 108.800 0.036 0.000 2.440 64 G HA2 -0.365 3.594 3.960 -0.003 0.000 0.218 64 G HA3 -0.365 3.594 3.960 -0.003 0.000 0.218 64 G C 1.685 176.568 174.900 -0.028 0.000 1.154 64 G CA 1.063 46.155 45.100 -0.013 0.000 0.767 64 G HN 0.534 nan 8.290 nan 0.000 0.552 65 K N 0.671 121.064 120.400 -0.012 0.000 2.097 65 K HA -0.031 4.288 4.320 -0.003 0.000 0.205 65 K C 2.314 178.925 176.600 0.018 0.000 1.050 65 K CA 1.493 57.786 56.287 0.010 0.000 0.938 65 K CB -0.245 32.262 32.500 0.012 0.000 0.718 65 K HN 0.308 nan 8.250 nan 0.000 0.442 66 K N 0.752 121.138 120.400 -0.023 0.000 2.001 66 K HA -0.101 4.217 4.320 -0.003 0.000 0.208 66 K C 1.994 178.589 176.600 -0.008 0.000 1.048 66 K CA 1.502 57.778 56.287 -0.019 0.000 0.932 66 K CB -0.078 32.394 32.500 -0.047 0.000 0.715 66 K HN 0.047 nan 8.250 nan 0.000 0.437 67 V N 2.042 121.899 119.914 -0.096 0.000 2.255 67 V HA -0.279 3.840 4.120 -0.003 0.000 0.247 67 V C 2.413 178.578 176.094 0.119 0.000 1.051 67 V CA 1.633 63.934 62.300 0.002 0.000 1.018 67 V CB -0.347 31.449 31.823 -0.044 0.000 0.641 67 V HN 0.420 nan 8.190 nan 0.000 0.445 68 L N 0.008 121.293 121.223 0.103 0.000 2.201 68 L HA -0.057 4.281 4.340 -0.003 0.000 0.212 68 L C 2.447 179.506 176.870 0.316 0.000 1.105 68 L CA 1.573 56.538 54.840 0.209 0.000 0.775 68 L CB -1.067 41.077 42.059 0.143 0.000 0.913 68 L HN 0.510 nan 8.230 nan 0.000 0.440 69 G N -0.489 108.436 108.800 0.209 0.000 2.421 69 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.216 69 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.216 69 G C 1.720 176.753 174.900 0.221 0.000 1.171 69 G CA 0.748 45.968 45.100 0.199 0.000 0.775 69 G HN 0.475 nan 8.290 nan 0.000 0.543 70 A N 0.181 123.134 122.820 0.221 0.000 1.933 70 A HA 0.056 4.375 4.320 -0.003 0.000 0.218 70 A C 2.177 179.968 177.584 0.346 0.000 1.175 70 A CA 1.558 53.741 52.037 0.243 0.000 0.628 70 A CB -0.513 18.649 19.000 0.271 0.000 0.814 70 A HN 0.435 nan 8.150 nan 0.000 0.444 71 F N 1.329 121.414 119.950 0.225 0.000 2.146 71 F HA -0.141 4.384 4.527 -0.002 0.000 0.298 71 F C 2.505 178.358 175.800 0.088 0.000 1.096 71 F CA 1.838 59.960 58.000 0.202 0.000 1.275 71 F CB -0.120 38.947 39.000 0.111 0.000 1.008 71 F HN 0.218 nan 8.300 nan 0.000 0.480 72 S N 0.279 116.195 115.700 0.359 0.000 2.382 72 S HA -0.214 4.254 4.470 -0.003 0.000 0.228 72 S C 1.454 176.069 174.600 0.025 0.000 1.027 72 S CA 1.491 59.828 58.200 0.229 0.000 0.991 72 S CB -0.542 62.963 63.200 0.508 0.000 0.823 72 S HN 0.436 nan 8.310 nan 0.000 0.469 73 D N 1.520 121.955 120.400 0.058 0.000 2.144 73 D HA -0.024 4.615 4.640 -0.003 0.000 0.199 73 D C 2.179 178.441 176.300 -0.064 0.000 0.984 73 D CA 1.228 55.231 54.000 0.006 0.000 0.834 73 D CB -0.899 39.901 40.800 0.000 0.000 0.955 73 D HN 0.464 nan 8.370 nan 0.000 0.465 74 G N 0.639 109.346 108.800 -0.156 0.000 2.442 74 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.219 74 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.219 74 G C 1.557 176.310 174.900 -0.244 0.000 1.141 74 G CA 0.138 45.116 45.100 -0.203 0.000 0.763 74 G HN 0.272 nan 8.290 nan 0.000 0.554 75 L N 0.429 121.430 121.223 -0.370 0.000 2.456 75 L HA 0.037 4.375 4.340 -0.003 0.000 0.224 75 L C 2.829 179.517 176.870 -0.304 0.000 1.148 75 L CA 0.861 55.453 54.840 -0.412 0.000 0.825 75 L CB -0.199 41.496 42.059 -0.606 0.000 0.937 75 L HN 0.371 nan 8.230 nan 0.000 0.450 76 A N -1.872 120.761 122.820 -0.312 0.000 2.348 76 A HA 0.042 4.361 4.320 -0.003 0.000 0.224 76 A C 0.476 177.606 177.584 -0.756 0.000 1.227 76 A CA 0.040 51.800 52.037 -0.462 0.000 0.885 76 A CB -0.326 18.396 19.000 -0.463 0.000 0.933 76 A HN 0.500 nan 8.150 nan 0.000 0.506 77 H N -1.375 117.598 119.070 -0.162 0.000 2.676 77 H HA 0.273 4.827 4.556 -0.003 0.000 0.238 77 H C 0.637 175.877 175.328 -0.147 0.000 1.276 77 H CA -0.468 55.490 56.048 -0.151 0.000 0.983 77 H CB 0.465 30.121 29.762 -0.176 0.000 2.000 77 H HN 0.180 nan 8.280 nan 0.000 0.584 78 L N 0.630 121.788 121.223 -0.109 0.000 2.447 78 L HA -0.125 4.213 4.340 -0.003 0.000 0.225 78 L C 1.410 178.234 176.870 -0.077 0.000 1.148 78 L CA 1.504 56.274 54.840 -0.116 0.000 0.808 78 L CB -0.142 41.821 42.059 -0.161 0.000 0.928 78 L HN 0.439 nan 8.230 nan 0.000 0.448 79 D N -1.257 119.110 120.400 -0.055 0.000 2.249 79 D HA -0.044 4.594 4.640 -0.003 0.000 0.205 79 D C 0.618 176.899 176.300 -0.031 0.000 0.962 79 D CA 0.561 54.537 54.000 -0.040 0.000 0.860 79 D CB 0.196 40.978 40.800 -0.031 0.000 0.955 79 D HN 0.196 nan 8.370 nan 0.000 0.505 80 N N 0.028 118.714 118.700 -0.023 0.000 2.711 80 N HA 0.138 4.877 4.740 -0.003 0.000 0.263 80 N C 0.477 175.953 175.510 -0.056 0.000 1.667 80 N CA -0.045 52.979 53.050 -0.044 0.000 0.785 80 N CB 0.088 38.547 38.487 -0.047 0.000 1.231 80 N HN -0.071 nan 8.380 nan 0.000 0.503 81 L N 0.569 121.772 121.223 -0.033 0.000 2.056 81 L HA -0.045 4.293 4.340 -0.003 0.000 0.207 81 L C 2.059 178.955 176.870 0.043 0.000 1.078 81 L CA 0.933 55.799 54.840 0.044 0.000 0.749 81 L CB -0.135 41.973 42.059 0.082 0.000 0.901 81 L HN 0.350 nan 8.230 nan 0.000 0.433 82 K N 0.183 120.526 120.400 -0.095 0.000 2.063 82 K HA -0.154 4.164 4.320 -0.003 0.000 0.208 82 K C 2.122 178.614 176.600 -0.180 0.000 1.048 82 K CA 1.532 57.633 56.287 -0.309 0.000 0.928 82 K CB -0.637 31.541 32.500 -0.536 0.000 0.713 82 K HN 0.415 nan 8.250 nan 0.000 0.442 83 G N 1.151 109.876 108.800 -0.125 0.000 2.433 83 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.216 83 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.216 83 G C 1.546 176.378 174.900 -0.113 0.000 1.186 83 G CA 1.421 46.468 45.100 -0.088 0.000 0.779 83 G HN 0.221 nan 8.290 nan 0.000 0.543 84 T N 0.868 115.298 114.554 -0.206 0.000 2.665 84 T HA -0.120 4.229 4.350 -0.003 0.000 0.268 84 T C 1.864 176.314 174.700 -0.416 0.000 1.035 84 T CA 1.185 63.043 62.100 -0.403 0.000 1.151 84 T CB -0.343 68.180 68.868 -0.576 0.000 0.862 84 T HN 0.271 nan 8.240 nan 0.000 0.438 85 F N 0.688 120.606 119.950 -0.053 0.000 2.765 85 F HA 0.413 4.938 4.527 -0.002 0.000 0.302 85 F C 2.191 178.031 175.800 0.067 0.000 1.111 85 F CA -0.335 57.656 58.000 -0.015 0.000 1.359 85 F CB -0.243 38.724 39.000 -0.054 0.000 1.097 85 F HN 0.108 nan 8.300 nan 0.000 0.577 86 A N 0.550 123.512 122.820 0.236 0.000 1.883 86 A HA -0.257 4.062 4.320 -0.003 0.000 0.217 86 A C 2.369 180.040 177.584 0.145 0.000 1.186 86 A CA 2.575 54.774 52.037 0.269 0.000 0.624 86 A CB -1.309 17.835 19.000 0.239 0.000 0.822 86 A HN 0.396 nan 8.150 nan 0.000 0.444 87 T N -2.305 112.307 114.554 0.097 0.000 2.867 87 T HA -0.054 4.295 4.350 -0.003 0.000 0.268 87 T C 1.679 176.444 174.700 0.109 0.000 1.057 87 T CA 1.320 63.463 62.100 0.072 0.000 1.136 87 T CB -0.318 68.574 68.868 0.041 0.000 0.874 87 T HN 0.086 nan 8.240 nan 0.000 0.466 88 L N 1.617 122.941 121.223 0.168 0.000 2.056 88 L HA 0.102 4.441 4.340 -0.003 0.000 0.207 88 L C 2.938 179.973 176.870 0.275 0.000 1.078 88 L CA 1.379 56.373 54.840 0.257 0.000 0.749 88 L CB -1.334 40.909 42.059 0.307 0.000 0.901 88 L HN 0.404 nan 8.230 nan 0.000 0.433 89 S N -0.773 115.041 115.700 0.189 0.000 2.359 89 S HA -0.225 4.244 4.470 -0.003 0.000 0.224 89 S C 1.891 176.531 174.600 0.067 0.000 1.035 89 S CA 1.619 59.917 58.200 0.163 0.000 1.018 89 S CB -0.133 63.169 63.200 0.170 0.000 0.876 89 S HN 0.542 nan 8.310 nan 0.000 0.448 90 E N 0.232 120.447 120.200 0.025 0.000 2.085 90 E HA -0.157 4.191 4.350 -0.003 0.000 0.194 90 E C 2.102 178.671 176.600 -0.051 0.000 0.994 90 E CA 1.386 57.765 56.400 -0.036 0.000 0.801 90 E CB -0.295 29.397 29.700 -0.013 0.000 0.743 90 E HN 0.440 nan 8.360 nan 0.000 0.453 91 L N 0.415 121.646 121.223 0.014 0.000 2.017 91 L HA -0.201 4.137 4.340 -0.003 0.000 0.208 91 L C 2.039 178.850 176.870 -0.099 0.000 1.073 91 L CA 1.948 56.767 54.840 -0.035 0.000 0.745 91 L CB -0.294 41.767 42.059 0.004 0.000 0.894 91 L HN 0.106 nan 8.230 nan 0.000 0.432 92 H N -2.039 117.015 119.070 -0.027 0.000 2.387 92 H HA -0.204 4.351 4.556 -0.003 0.000 0.299 92 H C 2.354 177.610 175.328 -0.120 0.000 1.099 92 H CA 1.883 57.960 56.048 0.048 0.000 1.315 92 H CB -0.577 29.403 29.762 0.363 0.000 1.380 92 H HN 0.575 nan 8.280 nan 0.000 0.513 93 C N 0.436 119.509 119.300 -0.378 0.000 2.610 93 C HA -0.105 4.354 4.460 -0.003 0.000 0.285 93 C C 2.305 177.091 174.990 -0.340 0.000 1.267 93 C CA 1.185 59.749 59.018 -0.757 0.000 1.716 93 C CB -0.530 26.460 27.740 -1.251 0.000 2.117 93 C HN 0.559 nan 8.230 nan 0.000 0.481 94 D N 0.090 120.336 120.400 -0.255 0.000 2.183 94 D HA -0.047 4.592 4.640 -0.003 0.000 0.203 94 D C 2.105 178.244 176.300 -0.268 0.000 0.969 94 D CA 1.269 55.181 54.000 -0.148 0.000 0.842 94 D CB -0.222 40.562 40.800 -0.027 0.000 0.957 94 D HN 0.456 nan 8.370 nan 0.000 0.484 95 K N -0.375 119.824 120.400 -0.335 0.000 2.240 95 K HA 0.267 4.586 4.320 -0.003 0.000 0.202 95 K C 2.084 178.335 176.600 -0.580 0.000 1.053 95 K CA 0.132 56.201 56.287 -0.363 0.000 0.973 95 K CB 0.107 32.493 32.500 -0.190 0.000 0.924 95 K HN -0.011 nan 8.250 nan 0.000 0.477 96 L N 0.208 121.156 121.223 -0.458 0.000 2.270 96 L HA 0.041 4.380 4.340 -0.003 0.000 0.210 96 L C -0.272 176.469 176.870 -0.215 0.000 1.104 96 L CA 0.312 54.962 54.840 -0.316 0.000 0.804 96 L CB -0.567 41.314 42.059 -0.296 0.000 0.937 96 L HN 0.431 nan 8.230 nan 0.000 0.450 97 H N -1.008 118.076 119.070 0.023 0.000 2.756 97 H HA -0.097 4.458 4.556 -0.002 0.000 0.315 97 H C -0.362 175.072 175.328 0.176 0.000 1.210 97 H CA 0.090 56.192 56.048 0.091 0.000 1.150 97 H CB -2.231 27.583 29.762 0.087 0.000 1.463 97 H HN 0.095 nan 8.280 nan 0.000 0.427 98 V N 1.620 121.630 119.914 0.160 0.000 2.385 98 V HA 0.038 4.156 4.120 -0.003 0.000 0.269 98 V C 0.988 177.085 176.094 0.006 0.000 1.043 98 V CA -0.532 61.711 62.300 -0.095 0.000 0.906 98 V CB 1.701 33.321 31.823 -0.339 0.000 0.995 98 V HN 0.316 nan 8.190 nan 0.000 0.467 99 D N 7.908 128.316 120.400 0.014 0.000 2.487 99 D HA 0.064 4.702 4.640 -0.003 0.000 0.243 99 D C -1.471 174.554 176.300 -0.459 0.000 1.154 99 D CA -1.606 52.328 54.000 -0.110 0.000 0.876 99 D CB 1.771 42.584 40.800 0.022 0.000 1.161 99 D HN 0.236 nan 8.370 nan 0.000 0.478 100 P HA -0.133 nan 4.420 nan 0.000 0.223 100 P C 0.929 177.947 177.300 -0.471 0.000 1.144 100 P CA 0.718 63.372 63.100 -0.743 0.000 0.783 100 P CB 0.285 31.681 31.700 -0.507 0.000 0.771 101 E N 0.481 120.506 120.200 -0.293 0.000 2.209 101 E HA -0.199 4.150 4.350 -0.003 0.000 0.196 101 E C 1.551 178.049 176.600 -0.171 0.000 0.993 101 E CA 1.455 57.762 56.400 -0.155 0.000 0.819 101 E CB -1.126 28.531 29.700 -0.071 0.000 0.745 101 E HN 0.273 nan 8.360 nan 0.000 0.477 102 N N -1.032 117.497 118.700 -0.285 0.000 2.149 102 N HA -0.157 4.581 4.740 -0.003 0.000 0.188 102 N C 1.212 176.628 175.510 -0.157 0.000 1.019 102 N CA 1.439 54.348 53.050 -0.235 0.000 0.857 102 N CB -0.236 38.052 38.487 -0.333 0.000 0.997 102 N HN 0.168 nan 8.380 nan 0.000 0.426 103 F N 1.173 121.080 119.950 -0.070 0.000 2.216 103 F HA -0.027 4.499 4.527 -0.001 0.000 0.300 103 F C 2.126 177.891 175.800 -0.059 0.000 1.085 103 F CA 0.783 58.734 58.000 -0.083 0.000 1.326 103 F CB -0.525 38.397 39.000 -0.130 0.000 1.027 103 F HN 0.029 nan 8.300 nan 0.000 0.497 104 R N 0.387 120.929 120.500 0.070 0.000 2.093 104 R HA 0.002 4.341 4.340 -0.003 0.000 0.224 104 R C 2.197 178.497 176.300 -0.000 0.000 1.101 104 R CA 0.992 57.115 56.100 0.038 0.000 0.979 104 R CB -0.981 29.325 30.300 0.010 0.000 0.877 104 R HN 0.327 nan 8.270 nan 0.000 0.441 105 L N 0.991 122.175 121.223 -0.064 0.000 2.012 105 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 105 L C 2.548 179.407 176.870 -0.020 0.000 1.073 105 L CA 0.905 55.657 54.840 -0.148 0.000 0.748 105 L CB -0.551 41.308 42.059 -0.334 0.000 0.891 105 L HN 0.125 nan 8.230 nan 0.000 0.431 106 L N 0.383 121.619 121.223 0.022 0.000 2.042 106 L HA -0.123 4.216 4.340 -0.003 0.000 0.210 106 L C 2.346 179.233 176.870 0.028 0.000 1.076 106 L CA 2.144 57.012 54.840 0.047 0.000 0.749 106 L CB -1.077 41.028 42.059 0.077 0.000 0.893 106 L HN 0.167 nan 8.230 nan 0.000 0.432 107 G N -0.812 108.017 108.800 0.048 0.000 2.446 107 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.217 107 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.217 107 G C 1.459 176.400 174.900 0.069 0.000 1.168 107 G CA 0.901 46.039 45.100 0.063 0.000 0.771 107 G HN 0.456 nan 8.290 nan 0.000 0.551 108 N N 0.291 119.032 118.700 0.069 0.000 2.120 108 N HA -0.093 4.645 4.740 -0.003 0.000 0.188 108 N C 2.345 177.903 175.510 0.080 0.000 1.024 108 N CA 1.070 54.172 53.050 0.086 0.000 0.852 108 N CB -0.610 37.927 38.487 0.084 0.000 1.003 108 N HN 0.186 nan 8.380 nan 0.000 0.424 109 V N 1.357 121.318 119.914 0.079 0.000 2.295 109 V HA -0.189 3.930 4.120 -0.003 0.000 0.246 109 V C 2.368 178.455 176.094 -0.013 0.000 1.049 109 V CA 1.108 63.439 62.300 0.052 0.000 1.024 109 V CB -0.556 31.312 31.823 0.075 0.000 0.648 109 V HN 0.212 nan 8.190 nan 0.000 0.447 110 L N 0.027 121.231 121.223 -0.030 0.000 2.042 110 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 110 L C 2.362 179.176 176.870 -0.093 0.000 1.076 110 L CA 1.925 56.714 54.840 -0.084 0.000 0.749 110 L CB -0.551 41.430 42.059 -0.131 0.000 0.893 110 L HN 0.138 nan 8.230 nan 0.000 0.432 111 V N -1.123 118.781 119.914 -0.016 0.000 2.332 111 V HA -0.370 3.748 4.120 -0.003 0.000 0.248 111 V C 2.626 178.642 176.094 -0.130 0.000 1.055 111 V CA 1.933 64.229 62.300 -0.007 0.000 1.038 111 V CB -0.914 31.024 31.823 0.191 0.000 0.651 111 V HN 0.661 nan 8.190 nan 0.000 0.450 112 C N -0.802 118.469 119.300 -0.048 0.000 2.429 112 C HA -0.089 4.369 4.460 -0.003 0.000 0.277 112 C C 2.749 177.689 174.990 -0.084 0.000 1.262 112 C CA 0.723 59.714 59.018 -0.044 0.000 1.733 112 C CB -0.817 26.916 27.740 -0.010 0.000 2.010 112 C HN 0.445 nan 8.230 nan 0.000 0.483 113 V N 1.155 121.000 119.914 -0.114 0.000 2.343 113 V HA -0.217 3.901 4.120 -0.003 0.000 0.247 113 V C 2.320 178.292 176.094 -0.202 0.000 1.051 113 V CA 1.860 64.087 62.300 -0.120 0.000 1.036 113 V CB -0.599 31.112 31.823 -0.186 0.000 0.654 113 V HN 0.560 nan 8.190 nan 0.000 0.451 114 L N -0.016 120.990 121.223 -0.363 0.000 2.141 114 L HA -0.123 4.216 4.340 -0.003 0.000 0.209 114 L C 2.686 179.235 176.870 -0.535 0.000 1.094 114 L CA 1.423 55.977 54.840 -0.477 0.000 0.763 114 L CB -0.795 40.773 42.059 -0.818 0.000 0.908 114 L HN 0.358 nan 8.230 nan 0.000 0.437 115 A N -1.032 121.410 122.820 -0.630 0.000 1.898 115 A HA -0.245 4.073 4.320 -0.003 0.000 0.216 115 A C 2.262 179.854 177.584 0.014 0.000 1.181 115 A CA 1.356 53.234 52.037 -0.266 0.000 0.620 115 A CB -0.894 18.083 19.000 -0.039 0.000 0.819 115 A HN 0.476 nan 8.150 nan 0.000 0.442 116 H N -1.192 117.844 119.070 -0.057 0.000 2.319 116 H HA -0.186 4.369 4.556 -0.002 0.000 0.299 116 H C 2.021 177.343 175.328 -0.010 0.000 1.092 116 H CA 2.078 58.130 56.048 0.006 0.000 1.302 116 H CB -0.144 29.652 29.762 0.057 0.000 1.373 116 H HN 0.719 nan 8.280 nan 0.000 0.497 117 H N -1.363 117.540 119.070 -0.278 0.000 2.333 117 H HA -0.087 4.467 4.556 -0.003 0.000 0.302 117 H C 1.753 176.729 175.328 -0.586 0.000 1.075 117 H CA 1.139 56.888 56.048 -0.498 0.000 1.348 117 H CB -0.017 29.395 29.762 -0.584 0.000 1.393 117 H HN 0.334 nan 8.280 nan 0.000 0.509 118 F N 0.510 120.453 119.950 -0.012 0.000 2.776 118 F HA 0.137 4.663 4.527 -0.003 0.000 0.300 118 F C 1.917 177.741 175.800 0.039 0.000 1.116 118 F CA 0.362 58.373 58.000 0.020 0.000 1.375 118 F CB 0.194 39.239 39.000 0.076 0.000 1.109 118 F HN 0.251 nan 8.300 nan 0.000 0.585 119 G N 1.900 110.781 108.800 0.135 0.000 2.634 119 G HA2 -0.480 3.478 3.960 -0.003 0.000 0.309 119 G HA3 -0.480 3.478 3.960 -0.003 0.000 0.309 119 G C 1.480 176.491 174.900 0.186 0.000 1.265 119 G CA 0.764 45.931 45.100 0.113 0.000 0.998 119 G HN 0.315 nan 8.290 nan 0.000 0.551 120 K N 1.614 122.094 120.400 0.134 0.000 2.281 120 K HA -0.102 4.216 4.320 -0.003 0.000 0.203 120 K C 2.044 178.732 176.600 0.147 0.000 1.046 120 K CA 2.503 58.864 56.287 0.124 0.000 0.938 120 K CB -0.458 32.091 32.500 0.081 0.000 0.737 120 K HN 0.755 nan 8.250 nan 0.000 0.458 121 E N -0.394 119.922 120.200 0.194 0.000 2.268 121 E HA -0.091 4.257 4.350 -0.003 0.000 0.195 121 E C -0.310 176.413 176.600 0.206 0.000 0.995 121 E CA 0.109 56.623 56.400 0.191 0.000 0.836 121 E CB -0.049 29.804 29.700 0.254 0.000 0.763 121 E HN 0.281 nan 8.360 nan 0.000 0.491 122 F N 2.448 122.458 119.950 0.101 0.000 2.626 122 F HA 0.078 4.603 4.527 -0.002 0.000 0.353 122 F C 0.226 176.068 175.800 0.069 0.000 1.230 122 F CA -0.395 57.648 58.000 0.072 0.000 1.298 122 F CB -0.338 38.722 39.000 0.100 0.000 1.670 122 F HN -0.207 nan 8.300 nan 0.000 0.633 123 T N 1.847 116.355 114.554 -0.077 0.000 2.856 123 T HA 0.155 4.503 4.350 -0.003 0.000 0.306 123 T C -1.550 173.055 174.700 -0.160 0.000 1.062 123 T CA -1.346 60.710 62.100 -0.072 0.000 1.083 123 T CB 1.014 69.855 68.868 -0.045 0.000 0.984 123 T HN 0.182 nan 8.240 nan 0.000 0.542 124 P HA -0.089 nan 4.420 nan 0.000 0.215 124 P C -1.324 175.916 177.300 -0.100 0.000 1.163 124 P CA 1.530 64.590 63.100 -0.067 0.000 0.894 124 P CB -1.138 30.550 31.700 -0.019 0.000 0.791 125 P HA -0.049 nan 4.420 nan 0.000 0.221 125 P C 1.545 178.772 177.300 -0.121 0.000 1.150 125 P CA 0.937 63.988 63.100 -0.082 0.000 0.800 125 P CB -0.388 31.277 31.700 -0.057 0.000 0.787 126 V N 0.243 120.039 119.914 -0.196 0.000 2.488 126 V HA -0.195 3.924 4.120 -0.003 0.000 0.246 126 V C 2.853 178.762 176.094 -0.308 0.000 1.046 126 V CA 1.629 63.797 62.300 -0.222 0.000 1.053 126 V CB -1.095 30.582 31.823 -0.243 0.000 0.679 126 V HN 0.170 nan 8.190 nan 0.000 0.458 127 Q N 0.310 119.772 119.800 -0.564 0.000 2.084 127 Q HA -0.216 4.122 4.340 -0.003 0.000 0.202 127 Q C 2.252 178.232 176.000 -0.034 0.000 0.978 127 Q CA 2.031 57.590 55.803 -0.406 0.000 0.844 127 Q CB -0.262 28.326 28.738 -0.250 0.000 0.898 127 Q HN 0.601 nan 8.270 nan 0.000 0.426 128 A N 0.875 123.664 122.820 -0.052 0.000 1.940 128 A HA -0.158 4.160 4.320 -0.003 0.000 0.219 128 A C 2.274 179.857 177.584 -0.002 0.000 1.176 128 A CA 1.844 53.878 52.037 -0.005 0.000 0.631 128 A CB -0.931 18.058 19.000 -0.017 0.000 0.814 128 A HN 0.585 nan 8.150 nan 0.000 0.446 129 A N -1.624 121.174 122.820 -0.038 0.000 1.873 129 A HA -0.042 4.276 4.320 -0.003 0.000 0.215 129 A C 2.088 179.613 177.584 -0.098 0.000 1.186 129 A CA 1.483 53.463 52.037 -0.095 0.000 0.616 129 A CB -0.793 18.112 19.000 -0.158 0.000 0.823 129 A HN 0.553 nan 8.150 nan 0.000 0.442 130 Y N 0.367 120.685 120.300 0.029 0.000 2.274 130 Y HA -0.207 4.341 4.550 -0.003 0.000 0.290 130 Y C 2.843 178.816 175.900 0.122 0.000 1.145 130 Y CA 1.703 59.879 58.100 0.127 0.000 1.203 130 Y CB -0.079 38.557 38.460 0.294 0.000 0.984 130 Y HN 0.318 nan 8.280 nan 0.000 0.533 131 Q N 0.481 120.411 119.800 0.218 0.000 2.084 131 Q HA -0.204 4.135 4.340 -0.003 0.000 0.202 131 Q C 2.073 178.131 176.000 0.097 0.000 0.978 131 Q CA 1.493 57.390 55.803 0.156 0.000 0.844 131 Q CB -0.352 28.457 28.738 0.119 0.000 0.898 131 Q HN 0.492 nan 8.270 nan 0.000 0.426 132 K N -0.058 120.372 120.400 0.050 0.000 2.057 132 K HA -0.092 4.226 4.320 -0.003 0.000 0.207 132 K C 2.227 178.825 176.600 -0.003 0.000 1.049 132 K CA 1.186 57.482 56.287 0.014 0.000 0.931 132 K CB -0.068 32.421 32.500 -0.019 0.000 0.714 132 K HN -0.023 nan 8.250 nan 0.000 0.440 133 V N 1.217 121.118 119.914 -0.022 0.000 2.270 133 V HA -0.230 3.889 4.120 -0.003 0.000 0.245 133 V C 2.348 178.466 176.094 0.041 0.000 1.043 133 V CA 1.944 64.213 62.300 -0.052 0.000 1.014 133 V CB -0.488 31.239 31.823 -0.160 0.000 0.645 133 V HN 0.282 nan 8.190 nan 0.000 0.447 134 V N -0.536 119.477 119.914 0.166 0.000 2.490 134 V HA -0.134 3.985 4.120 -0.003 0.000 0.250 134 V C 2.401 178.557 176.094 0.103 0.000 1.061 134 V CA 1.968 64.393 62.300 0.209 0.000 1.064 134 V CB -1.208 30.757 31.823 0.237 0.000 0.670 134 V HN 0.382 nan 8.190 nan 0.000 0.461 135 A N 1.279 124.142 122.820 0.071 0.000 1.898 135 A HA 0.115 4.433 4.320 -0.003 0.000 0.216 135 A C 2.409 179.998 177.584 0.008 0.000 1.181 135 A CA 1.772 53.834 52.037 0.041 0.000 0.620 135 A CB -1.489 17.535 19.000 0.040 0.000 0.819 135 A HN 0.711 nan 8.150 nan 0.000 0.442 136 G N -0.454 108.340 108.800 -0.009 0.000 2.418 136 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.217 136 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.217 136 G C 1.508 176.365 174.900 -0.071 0.000 1.158 136 G CA 1.300 46.379 45.100 -0.035 0.000 0.771 136 G HN 0.309 nan 8.290 nan 0.000 0.545 137 V N 1.568 121.418 119.914 -0.106 0.000 2.307 137 V HA -0.116 4.003 4.120 -0.003 0.000 0.245 137 V C 3.341 179.254 176.094 -0.300 0.000 1.045 137 V CA 1.986 64.129 62.300 -0.262 0.000 1.024 137 V CB -0.922 30.742 31.823 -0.265 0.000 0.651 137 V HN 0.474 nan 8.190 nan 0.000 0.449 138 A N 0.332 123.076 122.820 -0.127 0.000 1.908 138 A HA -0.304 4.014 4.320 -0.003 0.000 0.218 138 A C 2.048 179.609 177.584 -0.040 0.000 1.181 138 A CA 2.463 54.468 52.037 -0.053 0.000 0.627 138 A CB -0.918 18.123 19.000 0.068 0.000 0.818 138 A HN 0.712 nan 8.150 nan 0.000 0.445 139 N N -0.073 118.610 118.700 -0.028 0.000 2.084 139 N HA -0.076 4.662 4.740 -0.003 0.000 0.190 139 N C 2.009 177.532 175.510 0.022 0.000 1.030 139 N CA 1.025 54.080 53.050 0.009 0.000 0.849 139 N CB -0.267 38.226 38.487 0.009 0.000 1.012 139 N HN 0.501 nan 8.380 nan 0.000 0.423 140 A N 1.274 124.069 122.820 -0.042 0.000 1.902 140 A HA -0.088 4.230 4.320 -0.003 0.000 0.217 140 A C 2.107 179.741 177.584 0.083 0.000 1.181 140 A CA 1.060 53.097 52.037 0.000 0.000 0.623 140 A CB -0.684 18.327 19.000 0.019 0.000 0.818 140 A HN 0.207 nan 8.150 nan 0.000 0.443 141 L N -1.232 119.872 121.223 -0.198 0.000 2.275 141 L HA -0.099 4.239 4.340 -0.003 0.000 0.215 141 L C 2.661 179.577 176.870 0.076 0.000 1.119 141 L CA 0.792 55.446 54.840 -0.309 0.000 0.790 141 L CB -0.183 41.206 42.059 -1.117 0.000 0.919 141 L HN 0.455 nan 8.230 nan 0.000 0.443 142 A N -1.116 121.790 122.820 0.143 0.000 2.220 142 A HA -0.094 4.225 4.320 -0.003 0.000 0.211 142 A C 1.887 179.647 177.584 0.294 0.000 1.176 142 A CA 0.475 52.622 52.037 0.184 0.000 0.834 142 A CB -0.646 18.362 19.000 0.014 0.000 0.868 142 A HN 0.628 nan 8.150 nan 0.000 0.488 143 H N -0.192 118.980 119.070 0.169 0.000 2.422 143 H HA 0.004 4.558 4.556 -0.002 0.000 0.298 143 H C 1.075 176.518 175.328 0.192 0.000 1.098 143 H CA 1.862 57.999 56.048 0.147 0.000 1.315 143 H CB 0.091 29.909 29.762 0.093 0.000 1.382 143 H HN 0.142 nan 8.280 nan 0.000 0.523 144 K N 0.629 120.846 120.400 -0.305 0.000 2.437 144 K HA 0.038 4.356 4.320 -0.003 0.000 0.198 144 K C -0.655 175.995 176.600 0.084 0.000 1.024 144 K CA -0.149 56.000 56.287 -0.231 0.000 1.148 144 K CB -0.135 32.192 32.500 -0.287 0.000 0.860 144 K HN 0.416 nan 8.250 nan 0.000 0.515 145 Y N 1.201 121.527 120.300 0.043 0.000 2.336 145 Y HA 0.017 4.566 4.550 -0.003 0.000 0.331 145 Y C 1.135 177.107 175.900 0.119 0.000 1.211 145 Y CA 0.035 58.178 58.100 0.071 0.000 1.346 145 Y CB 0.624 39.114 38.460 0.050 0.000 1.271 145 Y HN 0.286 nan 8.280 nan 0.000 0.538 146 H N 0.000 119.147 119.070 0.128 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.094 56.048 0.077 0.000 1.023 146 H CB 0.000 29.778 29.762 0.027 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496