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 3n8k_1_T DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREPA VYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.869 176.870 -0.001 0.000 1.165 3 L CA 0.000 54.840 54.840 0.000 0.000 0.813 3 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 4 I N 3.128 123.699 120.570 0.000 0.000 2.418 4 I HA 0.709 4.879 4.170 -0.000 0.000 0.287 4 I C -0.225 175.892 176.117 -0.002 0.000 1.008 4 I CA -1.405 59.892 61.300 -0.005 0.000 1.104 4 I CB 2.002 39.998 38.000 -0.007 0.000 1.264 4 I HN 0.492 nan 8.210 nan 0.000 0.438 5 V N 5.930 125.841 119.914 -0.005 0.000 2.394 5 V HA 0.322 4.442 4.120 -0.000 0.000 0.282 5 V C -0.011 176.072 176.094 -0.019 0.000 1.031 5 V CA -0.797 61.504 62.300 0.001 0.000 0.881 5 V CB 1.378 33.209 31.823 0.014 0.000 0.982 5 V HN 0.614 nan 8.190 nan 0.000 0.451 6 N N 3.600 122.290 118.700 -0.017 0.000 2.414 6 N HA 0.341 5.081 4.740 -0.000 0.000 0.256 6 N C -0.702 174.782 175.510 -0.043 0.000 1.029 6 N CA -0.196 52.824 53.050 -0.050 0.000 0.948 6 N CB 2.035 40.499 38.487 -0.038 0.000 1.102 6 N HN 0.403 nan 8.380 nan 0.000 0.496 7 V N 4.537 124.400 119.914 -0.085 0.000 2.328 7 V HA 0.433 4.553 4.120 -0.000 0.000 0.278 7 V C 0.345 176.366 176.094 -0.122 0.000 1.021 7 V CA -0.564 61.701 62.300 -0.058 0.000 0.838 7 V CB 0.450 32.230 31.823 -0.071 0.000 0.999 7 V HN 0.458 nan 8.190 nan 0.000 0.447 8 I N 5.180 125.721 120.570 -0.050 0.000 2.406 8 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 8 I C -0.370 175.767 176.117 0.032 0.000 0.999 8 I CA -0.410 60.859 61.300 -0.052 0.000 1.124 8 I CB 1.762 39.780 38.000 0.031 0.000 1.289 8 I HN 0.478 nan 8.210 nan 0.000 0.441 9 N N 4.125 122.847 118.700 0.036 0.000 2.342 9 N HA 0.472 5.212 4.740 -0.000 0.000 0.293 9 N C -0.001 175.569 175.510 0.100 0.000 1.026 9 N CA -0.303 52.789 53.050 0.070 0.000 0.857 9 N CB 2.485 41.004 38.487 0.053 0.000 1.256 9 N HN 0.770 nan 8.380 nan 0.000 0.484 10 G N 1.263 110.101 108.800 0.064 0.000 2.508 10 G HA2 0.366 4.326 3.960 -0.000 0.000 0.278 10 G HA3 0.366 4.326 3.960 -0.000 0.000 0.278 10 G C -2.532 172.388 174.900 0.034 0.000 1.389 10 G CA -0.979 44.155 45.100 0.056 0.000 1.050 10 G HN 0.270 nan 8.290 nan 0.000 0.522 11 P HA 0.064 nan 4.420 nan 0.000 0.266 11 P C 0.087 177.375 177.300 -0.019 0.000 1.193 11 P CA 0.291 63.391 63.100 -0.001 0.000 0.770 11 P CB 0.438 32.140 31.700 0.003 0.000 0.836 12 N N -0.369 118.308 118.700 -0.039 0.000 2.951 12 N HA -0.177 4.563 4.740 -0.000 0.000 0.213 12 N C 0.647 176.102 175.510 -0.092 0.000 0.877 12 N CA 0.924 53.937 53.050 -0.062 0.000 1.042 12 N CB -1.769 36.687 38.487 -0.052 0.000 1.005 12 N HN 0.249 nan 8.380 nan 0.000 0.604 13 L N 1.044 122.225 121.223 -0.070 0.000 2.552 13 L HA 0.153 4.493 4.340 -0.000 0.000 0.227 13 L C 2.260 179.120 176.870 -0.015 0.000 1.146 13 L CA 1.526 56.342 54.840 -0.041 0.000 0.858 13 L CB -0.150 41.914 42.059 0.009 0.000 0.969 13 L HN 0.370 nan 8.230 nan 0.000 0.451 14 G N -1.268 107.431 108.800 -0.167 0.000 2.920 14 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.208 14 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.208 14 G C 1.379 176.125 174.900 -0.257 0.000 1.159 14 G CA -0.090 44.713 45.100 -0.496 0.000 0.784 14 G HN 0.106 nan 8.290 nan 0.000 0.535 15 R N -0.490 119.944 120.500 -0.110 0.000 2.600 15 R HA 0.277 4.617 4.340 -0.000 0.000 0.392 15 R C -0.128 176.159 176.300 -0.021 0.000 1.032 15 R CA -0.642 55.425 56.100 -0.055 0.000 1.139 15 R CB -0.050 30.220 30.300 -0.051 0.000 1.400 15 R HN 0.269 nan 8.270 nan 0.000 0.566 16 L N -0.126 121.095 121.223 -0.002 0.000 2.483 16 L HA 0.203 4.543 4.340 -0.000 0.000 0.275 16 L C 1.493 178.382 176.870 0.032 0.000 1.220 16 L CA 2.007 56.849 54.840 0.005 0.000 0.833 16 L CB 0.565 42.637 42.059 0.022 0.000 1.102 16 L HN 0.582 nan 8.230 nan 0.000 0.490 17 G N 2.391 111.217 108.800 0.043 0.000 2.527 17 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 17 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 17 G C 1.186 176.116 174.900 0.051 0.000 1.177 17 G CA 0.545 45.675 45.100 0.049 0.000 0.695 17 G HN 0.570 nan 8.290 nan 0.000 0.517 18 R N 0.423 120.948 120.500 0.041 0.000 2.210 18 R HA 0.325 4.665 4.340 -0.000 0.000 0.203 18 R C 1.523 177.855 176.300 0.053 0.000 1.010 18 R CA 0.427 56.552 56.100 0.041 0.000 1.008 18 R CB 0.012 30.329 30.300 0.028 0.000 0.923 18 R HN 0.281 nan 8.270 nan 0.000 0.469 19 R N 2.291 122.823 120.500 0.053 0.000 2.291 19 R HA 0.075 4.415 4.340 -0.000 0.000 0.333 19 R C -0.666 175.740 176.300 0.177 0.000 1.082 19 R CA 0.846 56.990 56.100 0.072 0.000 0.948 19 R CB -0.334 29.963 30.300 -0.005 0.000 1.009 19 R HN 0.386 nan 8.270 nan 0.000 0.460 20 E N 3.481 123.787 120.200 0.177 0.000 2.452 20 E HA -0.158 4.192 4.350 -0.000 0.000 0.155 20 E C -2.300 174.411 176.600 0.184 0.000 1.746 20 E CA 0.660 57.178 56.400 0.196 0.000 0.636 20 E CB -1.581 28.284 29.700 0.275 0.000 1.069 20 E HN 0.587 nan 8.360 nan 0.000 0.335 21 P HA -0.030 nan 4.420 nan 0.000 0.218 21 P C 1.724 179.058 177.300 0.057 0.000 1.149 21 P CA 1.808 64.961 63.100 0.089 0.000 0.817 21 P CB 0.184 31.919 31.700 0.059 0.000 0.785 22 A N -0.884 121.952 122.820 0.028 0.000 2.014 22 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 22 A C 2.185 179.735 177.584 -0.055 0.000 1.163 22 A CA 1.402 53.435 52.037 -0.007 0.000 0.652 22 A CB -1.372 17.621 19.000 -0.012 0.000 0.808 22 A HN 0.047 nan 8.150 nan 0.000 0.449 23 V N -2.081 117.771 119.914 -0.104 0.000 2.426 23 V HA -0.117 4.003 4.120 -0.000 0.000 0.242 23 V C 2.114 177.970 176.094 -0.398 0.000 1.036 23 V CA 1.583 63.690 62.300 -0.321 0.000 1.044 23 V CB -0.863 30.648 31.823 -0.520 0.000 0.688 23 V HN 0.652 nan 8.190 nan 0.000 0.462 24 Y N 0.030 120.351 120.300 0.035 0.000 2.447 24 Y HA 0.601 5.151 4.550 -0.000 0.000 0.286 24 Y C 1.261 177.188 175.900 0.044 0.000 1.153 24 Y CA 0.785 58.912 58.100 0.046 0.000 1.241 24 Y CB 0.330 38.823 38.460 0.056 0.000 1.284 24 Y HN 0.338 nan 8.280 nan 0.000 0.520 25 G N -1.229 107.694 108.800 0.204 0.000 2.356 25 G HA2 0.325 4.285 3.960 -0.000 0.000 0.288 25 G HA3 0.325 4.285 3.960 -0.000 0.000 0.288 25 G C -0.748 174.213 174.900 0.102 0.000 1.302 25 G CA -0.409 44.764 45.100 0.123 0.000 0.887 25 G HN 0.352 nan 8.290 nan 0.000 0.521 26 G N -0.067 108.775 108.800 0.070 0.000 4.804 26 G HA2 0.532 4.492 3.960 -0.000 0.000 0.310 26 G HA3 0.532 4.492 3.960 -0.000 0.000 0.310 26 G C -0.169 174.756 174.900 0.041 0.000 1.389 26 G CA 0.445 45.577 45.100 0.053 0.000 1.106 26 G HN 0.771 nan 8.290 nan 0.000 0.595 27 T N 1.082 115.662 114.554 0.043 0.000 2.809 27 T HA 0.504 4.854 4.350 -0.000 0.000 0.284 27 T C 0.637 175.350 174.700 0.021 0.000 0.992 27 T CA -0.439 61.676 62.100 0.024 0.000 0.957 27 T CB 1.733 70.612 68.868 0.018 0.000 0.942 27 T HN 0.368 nan 8.240 nan 0.000 0.439 28 T N -0.172 114.391 114.554 0.015 0.000 2.726 28 T HA 0.135 4.485 4.350 -0.000 0.000 0.294 28 T C 1.280 175.998 174.700 0.029 0.000 1.013 28 T CA -0.127 61.991 62.100 0.030 0.000 0.996 28 T CB 0.522 69.407 68.868 0.029 0.000 1.016 28 T HN 0.682 nan 8.240 nan 0.000 0.529 29 H N 0.062 119.110 119.070 -0.036 0.000 2.387 29 H HA -0.038 4.518 4.556 -0.000 0.000 0.299 29 H C 1.478 176.773 175.328 -0.055 0.000 1.090 29 H CA 2.211 58.229 56.048 -0.049 0.000 1.332 29 H CB -0.324 29.416 29.762 -0.038 0.000 1.386 29 H HN 0.677 nan 8.280 nan 0.000 0.516 30 D N 0.126 120.471 120.400 -0.092 0.000 2.149 30 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 30 D C 1.879 178.098 176.300 -0.135 0.000 0.972 30 D CA 1.082 55.000 54.000 -0.135 0.000 0.835 30 D CB -0.156 40.623 40.800 -0.036 0.000 0.966 30 D HN 0.590 nan 8.370 nan 0.000 0.476 31 E N -0.128 120.017 120.200 -0.091 0.000 2.274 31 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 31 E C 1.891 178.425 176.600 -0.109 0.000 0.996 31 E CA -0.001 56.352 56.400 -0.079 0.000 0.840 31 E CB 0.092 29.767 29.700 -0.042 0.000 0.772 31 E HN 0.107 nan 8.360 nan 0.000 0.491 32 L N 0.393 121.524 121.223 -0.153 0.000 2.027 32 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 32 L C 2.112 178.840 176.870 -0.237 0.000 1.074 32 L CA 1.356 56.077 54.840 -0.199 0.000 0.745 32 L CB -0.206 41.713 42.059 -0.233 0.000 0.898 32 L HN -0.061 nan 8.230 nan 0.000 0.433 33 V N 0.122 119.878 119.914 -0.264 0.000 2.407 33 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 33 V C 2.709 178.705 176.094 -0.164 0.000 1.055 33 V CA 1.562 63.719 62.300 -0.237 0.000 1.049 33 V CB -1.489 30.181 31.823 -0.255 0.000 0.662 33 V HN 0.583 nan 8.190 nan 0.000 0.455 34 A N -0.789 121.950 122.820 -0.135 0.000 2.119 34 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 34 A C 2.154 179.690 177.584 -0.079 0.000 1.152 34 A CA 0.916 52.897 52.037 -0.093 0.000 0.708 34 A CB -0.251 18.704 19.000 -0.075 0.000 0.805 34 A HN 0.400 nan 8.150 nan 0.000 0.460 35 L N -0.335 120.833 121.223 -0.091 0.000 2.127 35 L HA 0.061 4.401 4.340 -0.000 0.000 0.203 35 L C 2.134 178.965 176.870 -0.065 0.000 1.080 35 L CA 1.460 56.258 54.840 -0.068 0.000 0.768 35 L CB -0.610 41.409 42.059 -0.066 0.000 0.924 35 L HN 0.416 nan 8.230 nan 0.000 0.444 36 I N -0.062 120.449 120.570 -0.097 0.000 2.315 36 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 36 I C 2.259 178.342 176.117 -0.055 0.000 1.117 36 I CA 0.905 62.156 61.300 -0.082 0.000 1.404 36 I CB -0.181 37.736 38.000 -0.139 0.000 1.071 36 I HN 0.266 nan 8.210 nan 0.000 0.419 37 E N 0.671 120.831 120.200 -0.066 0.000 2.204 37 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 37 E C 2.278 178.858 176.600 -0.033 0.000 0.990 37 E CA 0.723 57.093 56.400 -0.051 0.000 0.821 37 E CB -0.035 29.629 29.700 -0.059 0.000 0.750 37 E HN 0.437 nan 8.360 nan 0.000 0.477 38 R N 0.506 120.988 120.500 -0.030 0.000 2.090 38 R HA -0.125 4.215 4.340 -0.000 0.000 0.228 38 R C 2.159 178.453 176.300 -0.010 0.000 1.110 38 R CA 1.057 57.146 56.100 -0.019 0.000 0.973 38 R CB -0.023 30.266 30.300 -0.018 0.000 0.869 38 R HN 0.028 nan 8.270 nan 0.000 0.440 39 E N 0.752 120.948 120.200 -0.006 0.000 2.152 39 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 39 E C 1.697 178.301 176.600 0.006 0.000 0.983 39 E CA 1.235 57.638 56.400 0.005 0.000 0.818 39 E CB -0.004 29.706 29.700 0.016 0.000 0.758 39 E HN 0.306 nan 8.360 nan 0.000 0.467 40 A N 0.617 123.437 122.820 0.000 0.000 1.898 40 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 40 A C 2.367 179.949 177.584 -0.003 0.000 1.181 40 A CA 1.748 53.785 52.037 -0.000 0.000 0.620 40 A CB -0.811 18.184 19.000 -0.008 0.000 0.819 40 A HN 0.353 nan 8.150 nan 0.000 0.442 41 A N -0.737 122.079 122.820 -0.007 0.000 2.066 41 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 41 A C 1.905 179.486 177.584 -0.004 0.000 1.157 41 A CA 1.403 53.436 52.037 -0.007 0.000 0.670 41 A CB -0.395 18.599 19.000 -0.011 0.000 0.804 41 A HN 0.651 nan 8.150 nan 0.000 0.453 42 E N -0.685 119.514 120.200 -0.001 0.000 2.150 42 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 42 E C 1.742 178.344 176.600 0.002 0.000 0.985 42 E CA 0.977 57.377 56.400 0.001 0.000 0.814 42 E CB -0.030 29.673 29.700 0.004 0.000 0.752 42 E HN 0.642 nan 8.360 nan 0.000 0.466 43 L N -1.932 119.293 121.223 0.004 0.000 2.356 43 L HA 0.272 4.612 4.340 -0.000 0.000 0.193 43 L C 0.792 177.661 176.870 -0.001 0.000 1.087 43 L CA 0.891 55.733 54.840 0.003 0.000 0.817 43 L CB 0.975 43.039 42.059 0.008 0.000 1.035 43 L HN 0.231 nan 8.230 nan 0.000 0.482 44 G N 0.193 108.993 108.800 -0.001 0.000 3.231 44 G HA2 0.178 4.138 3.960 -0.000 0.000 0.232 44 G HA3 0.178 4.138 3.960 -0.000 0.000 0.232 44 G C -1.070 173.828 174.900 -0.004 0.000 2.928 44 G CA -0.600 44.498 45.100 -0.004 0.000 0.879 44 G HN 0.072 nan 8.290 nan 0.000 0.424 45 L N -0.588 120.633 121.223 -0.003 0.000 2.403 45 L HA 0.745 5.085 4.340 -0.000 0.000 0.253 45 L C -0.311 176.555 176.870 -0.007 0.000 1.045 45 L CA -1.193 53.646 54.840 -0.002 0.000 0.845 45 L CB 2.698 44.759 42.059 0.004 0.000 1.447 45 L HN 0.090 nan 8.230 nan 0.000 0.411 46 K N 0.792 121.187 120.400 -0.009 0.000 2.345 46 K HA 0.812 5.132 4.320 -0.000 0.000 0.255 46 K C -1.395 175.191 176.600 -0.023 0.000 0.934 46 K CA -0.478 55.799 56.287 -0.017 0.000 0.801 46 K CB 1.997 34.487 32.500 -0.018 0.000 1.137 46 K HN 0.661 nan 8.250 nan 0.000 0.424 47 A N 3.387 126.187 122.820 -0.034 0.000 2.303 47 A HA 0.519 4.839 4.320 -0.000 0.000 0.320 47 A C -1.074 176.466 177.584 -0.073 0.000 1.192 47 A CA -0.680 51.329 52.037 -0.047 0.000 0.821 47 A CB 1.268 20.240 19.000 -0.046 0.000 1.188 47 A HN 0.429 nan 8.150 nan 0.000 0.492 48 V N 3.882 123.741 119.914 -0.092 0.000 2.334 48 V HA 0.307 4.427 4.120 -0.000 0.000 0.281 48 V C -0.301 175.680 176.094 -0.188 0.000 1.016 48 V CA -0.457 61.763 62.300 -0.133 0.000 0.832 48 V CB 1.223 32.966 31.823 -0.134 0.000 0.999 48 V HN 0.614 nan 8.190 nan 0.000 0.439 49 V N 6.540 126.332 119.914 -0.203 0.000 2.350 49 V HA 0.547 4.667 4.120 -0.000 0.000 0.276 49 V C 0.199 176.109 176.094 -0.307 0.000 1.028 49 V CA -0.551 61.603 62.300 -0.243 0.000 0.860 49 V CB 1.022 32.705 31.823 -0.233 0.000 0.990 49 V HN 0.820 nan 8.190 nan 0.000 0.453 50 R N 3.402 123.646 120.500 -0.425 0.000 2.750 50 R HA 0.680 5.020 4.340 -0.000 0.000 0.281 50 R C -0.997 175.056 176.300 -0.411 0.000 0.972 50 R CA -0.721 55.003 56.100 -0.625 0.000 0.912 50 R CB 2.381 31.802 30.300 -1.466 0.000 1.187 50 R HN 0.616 nan 8.270 nan 0.000 0.464 51 Q N 1.465 121.210 119.800 -0.091 0.000 2.345 51 Q HA 0.497 4.837 4.340 -0.000 0.000 0.275 51 Q C -1.748 174.483 176.000 0.384 0.000 1.063 51 Q CA -0.292 55.628 55.803 0.195 0.000 0.819 51 Q CB 2.661 31.567 28.738 0.280 0.000 1.356 51 Q HN 0.625 nan 8.270 nan 0.000 0.418 52 S N 1.907 117.810 115.700 0.338 0.000 2.547 52 S HA 0.384 4.854 4.470 -0.000 0.000 0.270 52 S C -1.013 173.632 174.600 0.076 0.000 1.150 52 S CA -0.397 57.917 58.200 0.191 0.000 0.850 52 S CB 1.181 64.451 63.200 0.118 0.000 1.118 52 S HN 0.591 nan 8.310 nan 0.000 0.461 53 D N 1.291 121.700 120.400 0.014 0.000 2.339 53 D HA 0.216 4.856 4.640 -0.000 0.000 0.217 53 D C 0.198 176.484 176.300 -0.022 0.000 1.050 53 D CA 0.446 54.441 54.000 -0.008 0.000 0.856 53 D CB 0.590 41.377 40.800 -0.022 0.000 0.922 53 D HN 0.268 nan 8.370 nan 0.000 0.518 54 S N 0.166 115.840 115.700 -0.043 0.000 2.480 54 S HA 0.103 4.573 4.470 -0.000 0.000 0.286 54 S C 1.103 175.651 174.600 -0.086 0.000 1.180 54 S CA -0.602 57.555 58.200 -0.071 0.000 1.075 54 S CB 1.546 64.687 63.200 -0.099 0.000 0.996 54 S HN 0.074 nan 8.310 nan 0.000 0.487 55 E N 3.993 124.151 120.200 -0.070 0.000 2.077 55 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 55 E C 1.989 178.528 176.600 -0.102 0.000 0.989 55 E CA 1.297 57.655 56.400 -0.070 0.000 0.800 55 E CB -0.240 29.428 29.700 -0.053 0.000 0.746 55 E HN 0.839 nan 8.360 nan 0.000 0.452 56 A N 0.677 123.433 122.820 -0.107 0.000 1.933 56 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 56 A C 2.101 179.559 177.584 -0.209 0.000 1.175 56 A CA 1.806 53.772 52.037 -0.119 0.000 0.628 56 A CB -0.600 18.344 19.000 -0.094 0.000 0.814 56 A HN 0.284 nan 8.150 nan 0.000 0.444 57 Q N -0.054 119.568 119.800 -0.297 0.000 2.079 57 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 57 Q C 1.855 177.406 176.000 -0.750 0.000 0.974 57 Q CA 1.634 57.093 55.803 -0.574 0.000 0.840 57 Q CB -0.471 27.903 28.738 -0.606 0.000 0.898 57 Q HN 0.669 nan 8.270 nan 0.000 0.430 58 L N -0.443 120.549 121.223 -0.384 0.000 2.046 58 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 58 L C 2.319 179.124 176.870 -0.109 0.000 1.077 58 L CA 0.962 55.742 54.840 -0.099 0.000 0.747 58 L CB -0.544 41.528 42.059 0.021 0.000 0.896 58 L HN 0.268 nan 8.230 nan 0.000 0.432 59 L N -0.509 120.599 121.223 -0.192 0.000 2.042 59 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 59 L C 2.447 179.026 176.870 -0.484 0.000 1.076 59 L CA 1.370 56.020 54.840 -0.316 0.000 0.749 59 L CB -0.689 41.255 42.059 -0.193 0.000 0.893 59 L HN 0.385 nan 8.230 nan 0.000 0.432 60 D N -0.392 119.849 120.400 -0.265 0.000 2.123 60 D HA -0.229 4.411 4.640 -0.000 0.000 0.196 60 D C 2.024 178.300 176.300 -0.040 0.000 0.992 60 D CA 1.301 55.227 54.000 -0.123 0.000 0.833 60 D CB 0.013 40.677 40.800 -0.226 0.000 0.954 60 D HN 0.345 nan 8.370 nan 0.000 0.455 61 W N 0.933 122.195 121.300 -0.063 0.000 2.402 61 W HA -0.032 4.627 4.660 -0.000 0.000 0.286 61 W C 2.399 178.885 176.519 -0.056 0.000 1.221 61 W CA 0.141 57.462 57.345 -0.040 0.000 1.257 61 W CB -0.790 28.651 29.460 -0.033 0.000 1.120 61 W HN 0.097 nan 8.180 nan 0.000 0.551 62 I N -1.077 119.539 120.570 0.076 0.000 2.353 62 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 62 I C 2.114 178.243 176.117 0.019 0.000 1.119 62 I CA 1.358 62.656 61.300 -0.003 0.000 1.417 62 I CB -0.797 37.144 38.000 -0.098 0.000 1.078 62 I HN -0.034 nan 8.210 nan 0.000 0.421 63 H N 0.388 119.503 119.070 0.075 0.000 2.353 63 H HA -0.163 4.393 4.556 -0.000 0.000 0.300 63 H C 2.253 177.617 175.328 0.060 0.000 1.090 63 H CA 1.174 57.253 56.048 0.051 0.000 1.327 63 H CB -0.034 29.745 29.762 0.029 0.000 1.383 63 H HN 0.397 nan 8.280 nan 0.000 0.508 64 Q N 0.246 120.164 119.800 0.196 0.000 2.119 64 Q HA -0.066 4.274 4.340 -0.000 0.000 0.201 64 Q C 2.576 178.644 176.000 0.113 0.000 0.972 64 Q CA 0.959 56.850 55.803 0.147 0.000 0.847 64 Q CB 0.045 28.884 28.738 0.168 0.000 0.903 64 Q HN 0.491 nan 8.270 nan 0.000 0.433 65 A N 0.851 123.737 122.820 0.110 0.000 2.014 65 A HA -0.002 4.317 4.320 -0.000 0.000 0.218 65 A C 2.213 179.841 177.584 0.073 0.000 1.163 65 A CA 1.306 53.390 52.037 0.078 0.000 0.652 65 A CB -0.489 18.552 19.000 0.069 0.000 0.808 65 A HN 0.370 nan 8.150 nan 0.000 0.449 66 A N 0.025 122.899 122.820 0.090 0.000 1.897 66 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 66 A C 1.741 179.367 177.584 0.070 0.000 1.181 66 A CA 1.651 53.739 52.037 0.084 0.000 0.620 66 A CB -0.400 18.667 19.000 0.111 0.000 0.821 66 A HN 0.411 nan 8.150 nan 0.000 0.443 67 D N 0.101 120.546 120.400 0.075 0.000 2.149 67 D HA 0.013 4.653 4.640 -0.000 0.000 0.201 67 D C 2.005 178.333 176.300 0.047 0.000 0.972 67 D CA 1.434 55.468 54.000 0.057 0.000 0.835 67 D CB -0.252 40.583 40.800 0.058 0.000 0.966 67 D HN 0.421 nan 8.370 nan 0.000 0.476 68 A N 0.325 123.175 122.820 0.050 0.000 2.169 68 A HA 0.414 4.734 4.320 -0.000 0.000 0.212 68 A C 1.317 178.922 177.584 0.035 0.000 1.153 68 A CA 1.011 53.072 52.037 0.040 0.000 0.756 68 A CB -0.126 18.898 19.000 0.040 0.000 0.813 68 A HN 0.223 nan 8.150 nan 0.000 0.471 69 A N -0.235 122.609 122.820 0.040 0.000 2.739 69 A HA -0.178 4.142 4.320 -0.000 0.000 0.296 69 A C -0.069 177.536 177.584 0.034 0.000 1.488 69 A CA 1.242 53.302 52.037 0.038 0.000 0.746 69 A CB -2.260 16.759 19.000 0.032 0.000 1.047 69 A HN 0.666 nan 8.150 nan 0.000 0.477 70 E N -0.178 120.044 120.200 0.036 0.000 2.202 70 E HA 0.522 4.872 4.350 -0.000 0.000 0.272 70 E C -2.515 174.106 176.600 0.035 0.000 0.951 70 E CA -2.422 53.997 56.400 0.030 0.000 0.813 70 E CB 0.964 30.678 29.700 0.024 0.000 1.151 70 E HN 0.309 nan 8.360 nan 0.000 0.398 71 P HA -0.028 nan 4.420 nan 0.000 0.268 71 P C -1.060 176.264 177.300 0.039 0.000 1.208 71 P CA 0.056 63.183 63.100 0.045 0.000 0.777 71 P CB 0.501 32.231 31.700 0.049 0.000 0.875 72 V N 4.383 124.323 119.914 0.045 0.000 2.525 72 V HA 0.345 4.465 4.120 -0.000 0.000 0.299 72 V C 0.091 176.209 176.094 0.039 0.000 1.034 72 V CA -0.405 61.917 62.300 0.037 0.000 0.863 72 V CB 1.544 33.390 31.823 0.038 0.000 0.999 72 V HN 0.373 nan 8.190 nan 0.000 0.423 73 I N 5.944 126.538 120.570 0.041 0.000 2.304 73 I HA 0.448 4.617 4.170 -0.000 0.000 0.291 73 I C -0.739 175.408 176.117 0.049 0.000 1.018 73 I CA -0.451 60.878 61.300 0.049 0.000 1.260 73 I CB 1.461 39.519 38.000 0.098 0.000 1.390 73 I HN 0.386 nan 8.210 nan 0.000 0.475 74 L N 7.602 128.834 121.223 0.016 0.000 2.381 74 L HA 0.524 4.864 4.340 -0.000 0.000 0.274 74 L C -0.934 175.900 176.870 -0.060 0.000 0.988 74 L CA -0.197 54.649 54.840 0.010 0.000 0.824 74 L CB 1.560 43.630 42.059 0.019 0.000 1.263 74 L HN 0.455 nan 8.230 nan 0.000 0.410 75 N N 3.468 122.137 118.700 -0.051 0.000 2.626 75 N HA 0.512 5.252 4.740 -0.000 0.000 0.249 75 N C 0.291 175.742 175.510 -0.099 0.000 1.021 75 N CA 0.257 53.192 53.050 -0.192 0.000 0.886 75 N CB 1.778 40.179 38.487 -0.143 0.000 1.149 75 N HN 0.724 nan 8.380 nan 0.000 0.517 76 A N 2.150 124.916 122.820 -0.091 0.000 2.167 76 A HA 0.394 4.714 4.320 -0.000 0.000 0.214 76 A C 1.465 179.037 177.584 -0.021 0.000 1.151 76 A CA 1.042 53.066 52.037 -0.022 0.000 0.735 76 A CB -0.834 18.163 19.000 -0.005 0.000 0.802 76 A HN 0.947 nan 8.150 nan 0.000 0.467 77 G N -1.027 107.760 108.800 -0.022 0.000 2.543 77 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.286 77 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.286 77 G C 1.331 176.245 174.900 0.024 0.000 1.153 77 G CA 0.411 45.530 45.100 0.031 0.000 0.968 77 G HN 1.303 nan 8.290 nan 0.000 0.544 78 G N -0.052 108.776 108.800 0.048 0.000 2.650 78 G HA2 0.310 4.270 3.960 -0.000 0.000 0.214 78 G HA3 0.310 4.270 3.960 -0.000 0.000 0.214 78 G C 1.714 176.592 174.900 -0.037 0.000 1.136 78 G CA 1.165 46.319 45.100 0.091 0.000 0.789 78 G HN 0.678 nan 8.290 nan 0.000 0.536 79 L N 0.566 121.746 121.223 -0.072 0.000 2.509 79 L HA 0.041 4.381 4.340 -0.000 0.000 0.222 79 L C 2.810 179.621 176.870 -0.098 0.000 1.123 79 L CA 0.612 55.417 54.840 -0.060 0.000 0.856 79 L CB -0.304 41.737 42.059 -0.030 0.000 0.985 79 L HN 0.091 nan 8.230 nan 0.000 0.456 80 T N -1.142 113.280 114.554 -0.221 0.000 2.759 80 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 80 T C 1.324 176.008 174.700 -0.026 0.000 1.042 80 T CA 1.435 63.451 62.100 -0.141 0.000 1.140 80 T CB -0.361 68.455 68.868 -0.088 0.000 0.864 80 T HN 0.533 nan 8.240 nan 0.000 0.455 81 H N 0.034 119.262 119.070 0.263 0.000 2.542 81 H HA 0.382 4.938 4.556 -0.000 0.000 0.283 81 H C 1.610 177.202 175.328 0.439 0.000 1.059 81 H CA 0.753 57.000 56.048 0.332 0.000 1.162 81 H CB -0.040 29.868 29.762 0.244 0.000 1.539 81 H HN 0.531 nan 8.280 nan 0.000 0.543 82 T N -2.835 111.915 114.554 0.326 0.000 3.115 82 T HA 0.069 4.419 4.350 -0.000 0.000 0.256 82 T C 0.994 175.597 174.700 -0.161 0.000 0.970 82 T CA -0.074 62.118 62.100 0.154 0.000 1.010 82 T CB -0.095 68.836 68.868 0.105 0.000 1.151 82 T HN 0.085 nan 8.240 nan 0.000 0.479 83 S N 1.460 117.067 115.700 -0.155 0.000 2.416 83 S HA 0.431 4.901 4.470 -0.000 0.000 0.287 83 S C 1.125 175.517 174.600 -0.346 0.000 1.139 83 S CA -0.588 57.485 58.200 -0.212 0.000 1.058 83 S CB 0.577 63.717 63.200 -0.099 0.000 0.967 83 S HN 0.278 nan 8.310 nan 0.000 0.495 84 V N 5.955 125.618 119.914 -0.419 0.000 2.488 84 V HA -0.047 4.073 4.120 -0.000 0.000 0.246 84 V C 2.655 178.667 176.094 -0.137 0.000 1.046 84 V CA 1.809 63.908 62.300 -0.334 0.000 1.053 84 V CB -1.165 30.484 31.823 -0.289 0.000 0.679 84 V HN 0.931 nan 8.190 nan 0.000 0.458 85 A N -0.005 122.750 122.820 -0.109 0.000 1.948 85 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 85 A C 2.164 179.727 177.584 -0.034 0.000 1.177 85 A CA 2.107 54.113 52.037 -0.051 0.000 0.636 85 A CB -0.549 18.424 19.000 -0.045 0.000 0.815 85 A HN 0.437 nan 8.150 nan 0.000 0.449 86 L N -0.444 120.749 121.223 -0.051 0.000 2.093 86 L HA -0.062 4.277 4.340 -0.000 0.000 0.208 86 L C 2.511 179.378 176.870 -0.005 0.000 1.085 86 L CA 2.055 56.875 54.840 -0.032 0.000 0.755 86 L CB -0.506 41.536 42.059 -0.029 0.000 0.904 86 L HN 0.489 nan 8.230 nan 0.000 0.435 87 R N -0.668 119.832 120.500 -0.000 0.000 2.096 87 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 87 R C 1.701 178.025 176.300 0.040 0.000 1.127 87 R CA 1.721 57.846 56.100 0.041 0.000 0.968 87 R CB -0.239 30.105 30.300 0.072 0.000 0.861 87 R HN 0.365 nan 8.270 nan 0.000 0.440 88 D N 0.342 120.758 120.400 0.027 0.000 2.144 88 D HA -0.104 4.535 4.640 -0.000 0.000 0.200 88 D C 1.688 178.026 176.300 0.064 0.000 0.978 88 D CA 1.433 55.458 54.000 0.042 0.000 0.833 88 D CB -0.162 40.658 40.800 0.034 0.000 0.961 88 D HN 0.382 nan 8.370 nan 0.000 0.470 89 A N 0.150 123.006 122.820 0.059 0.000 1.930 89 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 89 A C 2.434 180.050 177.584 0.054 0.000 1.175 89 A CA 0.991 53.070 52.037 0.070 0.000 0.627 89 A CB -0.825 18.131 19.000 -0.073 0.000 0.815 89 A HN 0.333 nan 8.150 nan 0.000 0.443 90 C N -0.883 118.439 119.300 0.037 0.000 2.432 90 C HA 0.141 4.601 4.460 -0.000 0.000 0.282 90 C C 3.145 178.167 174.990 0.053 0.000 1.388 90 C CA 0.485 59.529 59.018 0.043 0.000 1.777 90 C CB -1.300 26.466 27.740 0.043 0.000 1.882 90 C HN 0.689 nan 8.230 nan 0.000 0.520 91 A N 0.342 123.196 122.820 0.057 0.000 2.067 91 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 91 A C 2.018 179.636 177.584 0.056 0.000 1.158 91 A CA 1.212 53.281 52.037 0.054 0.000 0.661 91 A CB -0.432 18.600 19.000 0.052 0.000 0.801 91 A HN 0.710 nan 8.150 nan 0.000 0.452 92 E N -0.338 119.903 120.200 0.067 0.000 2.274 92 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 92 E C -0.255 176.383 176.600 0.062 0.000 0.996 92 E CA -0.094 56.348 56.400 0.069 0.000 0.840 92 E CB -0.175 29.583 29.700 0.097 0.000 0.772 92 E HN 0.580 nan 8.360 nan 0.000 0.491 93 L N 1.978 123.237 121.223 0.060 0.000 2.477 93 L HA -0.019 4.321 4.340 -0.000 0.000 0.272 93 L C 1.595 178.494 176.870 0.050 0.000 1.157 93 L CA -0.297 54.576 54.840 0.055 0.000 0.889 93 L CB 0.754 42.845 42.059 0.053 0.000 1.158 93 L HN 0.079 nan 8.230 nan 0.000 0.473 94 S N 1.799 117.527 115.700 0.047 0.000 2.439 94 S HA 0.133 4.603 4.470 -0.000 0.000 0.224 94 S C 0.960 175.587 174.600 0.046 0.000 1.029 94 S CA 0.110 58.336 58.200 0.043 0.000 0.946 94 S CB 0.168 63.391 63.200 0.038 0.000 0.797 94 S HN 0.630 nan 8.310 nan 0.000 0.504 95 A N 3.031 125.879 122.820 0.047 0.000 2.386 95 A HA 0.596 4.916 4.320 -0.000 0.000 0.248 95 A C -2.511 175.109 177.584 0.060 0.000 1.082 95 A CA -1.500 50.567 52.037 0.050 0.000 0.789 95 A CB -0.685 18.342 19.000 0.046 0.000 1.025 95 A HN 0.283 nan 8.150 nan 0.000 0.490 96 P HA 0.190 nan 4.420 nan 0.000 0.262 96 P C -0.841 176.507 177.300 0.080 0.000 1.182 96 P CA 0.209 63.366 63.100 0.095 0.000 0.761 96 P CB 0.256 32.046 31.700 0.150 0.000 0.795 97 L N 5.396 126.656 121.223 0.062 0.000 2.313 97 L HA 0.599 4.939 4.340 -0.000 0.000 0.283 97 L C -1.033 175.851 176.870 0.023 0.000 1.013 97 L CA -0.357 54.509 54.840 0.044 0.000 0.816 97 L CB 0.966 43.049 42.059 0.040 0.000 1.236 97 L HN 0.263 nan 8.230 nan 0.000 0.419 98 I N 4.628 125.206 120.570 0.013 0.000 2.466 98 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 98 I C -0.788 175.313 176.117 -0.028 0.000 1.026 98 I CA -0.336 60.948 61.300 -0.026 0.000 1.078 98 I CB 1.909 39.883 38.000 -0.042 0.000 1.249 98 I HN 0.790 nan 8.210 nan 0.000 0.429 99 E N 6.614 126.799 120.200 -0.024 0.000 2.200 99 E HA 0.457 4.807 4.350 -0.000 0.000 0.283 99 E C -1.555 175.026 176.600 -0.031 0.000 1.015 99 E CA -0.458 55.941 56.400 -0.000 0.000 0.819 99 E CB 1.416 31.160 29.700 0.072 0.000 1.081 99 E HN 0.416 nan 8.360 nan 0.000 0.397 100 V N 5.617 125.447 119.914 -0.139 0.000 2.495 100 V HA 0.314 4.434 4.120 -0.000 0.000 0.298 100 V C -0.586 175.301 176.094 -0.344 0.000 1.031 100 V CA -0.710 61.430 62.300 -0.265 0.000 0.871 100 V CB 1.721 33.204 31.823 -0.568 0.000 0.988 100 V HN 0.697 nan 8.190 nan 0.000 0.432 101 H N 4.939 123.913 119.070 -0.160 0.000 2.744 101 H HA 0.370 4.926 4.556 -0.000 0.000 0.339 101 H C 0.891 176.197 175.328 -0.037 0.000 1.004 101 H CA -0.372 55.635 56.048 -0.067 0.000 1.257 101 H CB 2.318 32.066 29.762 -0.023 0.000 1.552 101 H HN 0.728 nan 8.280 nan 0.000 0.522 102 I N 0.834 121.467 120.570 0.104 0.000 2.286 102 I HA -0.102 4.068 4.170 -0.000 0.000 0.248 102 I C 0.993 177.196 176.117 0.143 0.000 1.115 102 I CA 0.597 61.979 61.300 0.138 0.000 1.392 102 I CB -0.096 38.041 38.000 0.229 0.000 1.065 102 I HN 0.201 nan 8.210 nan 0.000 0.418 103 S N 1.621 117.429 115.700 0.181 0.000 2.617 103 S HA 0.293 4.763 4.470 -0.000 0.000 0.283 103 S C -0.023 174.585 174.600 0.014 0.000 1.189 103 S CA -0.792 57.426 58.200 0.030 0.000 1.036 103 S CB 1.441 64.539 63.200 -0.170 0.000 1.014 103 S HN 0.350 nan 8.310 nan 0.000 0.522 104 N N 1.958 120.638 118.700 -0.035 0.000 2.406 104 N HA 0.061 4.801 4.740 -0.000 0.000 0.269 104 N C 1.254 176.701 175.510 -0.104 0.000 1.210 104 N CA -0.195 52.834 53.050 -0.035 0.000 0.966 104 N CB 0.320 38.799 38.487 -0.013 0.000 1.293 104 N HN 0.653 nan 8.380 nan 0.000 0.491 105 V N 1.672 121.469 119.914 -0.195 0.000 2.626 105 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 105 V C 1.747 177.622 176.094 -0.366 0.000 1.067 105 V CA 1.274 63.387 62.300 -0.311 0.000 1.081 105 V CB -0.797 30.774 31.823 -0.420 0.000 0.686 105 V HN 0.631 nan 8.190 nan 0.000 0.468 106 H N 1.279 120.248 119.070 -0.168 0.000 2.457 106 H HA 0.155 4.711 4.556 -0.000 0.000 0.294 106 H C 2.401 177.641 175.328 -0.148 0.000 1.064 106 H CA 1.732 57.680 56.048 -0.167 0.000 1.330 106 H CB -0.109 29.570 29.762 -0.139 0.000 1.395 106 H HN 0.603 nan 8.280 nan 0.000 0.541 107 A N 1.520 124.321 122.820 -0.031 0.000 2.072 107 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 107 A C 1.893 179.411 177.584 -0.109 0.000 1.156 107 A CA 0.079 52.079 52.037 -0.061 0.000 0.701 107 A CB 0.130 19.097 19.000 -0.055 0.000 0.816 107 A HN 0.091 nan 8.150 nan 0.000 0.458 108 R N 0.829 121.233 120.500 -0.160 0.000 2.743 108 R HA 0.246 4.586 4.340 -0.000 0.000 0.167 108 R C -0.096 176.057 176.300 -0.245 0.000 0.873 108 R CA -0.178 55.800 56.100 -0.203 0.000 1.366 108 R CB -0.622 29.532 30.300 -0.243 0.000 0.940 108 R HN 0.476 nan 8.270 nan 0.000 0.545 109 E N 1.196 121.173 120.200 -0.370 0.000 2.392 109 E HA -0.026 4.324 4.350 -0.000 0.000 0.259 109 E C 1.027 177.316 176.600 -0.518 0.000 1.108 109 E CA -0.329 55.794 56.400 -0.461 0.000 0.916 109 E CB 0.604 29.883 29.700 -0.702 0.000 0.989 109 E HN 0.320 nan 8.360 nan 0.000 0.432 110 E N 1.449 121.467 120.200 -0.304 0.000 2.110 110 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 110 E C 1.678 178.230 176.600 -0.081 0.000 0.988 110 E CA 1.199 57.523 56.400 -0.126 0.000 0.804 110 E CB -0.091 29.630 29.700 0.035 0.000 0.745 110 E HN 0.596 nan 8.360 nan 0.000 0.458 111 F N -0.524 119.418 119.950 -0.014 0.000 2.604 111 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 111 F C 1.740 177.434 175.800 -0.176 0.000 1.131 111 F CA 0.335 58.332 58.000 -0.005 0.000 1.457 111 F CB -0.393 38.587 39.000 -0.032 0.000 1.095 111 F HN -0.174 nan 8.300 nan 0.000 0.574 112 R N 0.533 120.672 120.500 -0.601 0.000 2.317 112 R HA 0.212 4.552 4.340 -0.000 0.000 0.208 112 R C 1.319 177.372 176.300 -0.412 0.000 0.914 112 R CA -0.020 55.693 56.100 -0.646 0.000 1.060 112 R CB -0.110 29.795 30.300 -0.658 0.000 1.015 112 R HN 0.330 nan 8.270 nan 0.000 0.498 113 R N 0.105 120.361 120.500 -0.406 0.000 2.334 113 R HA 0.099 4.439 4.340 -0.000 0.000 0.216 113 R C -0.071 175.849 176.300 -0.633 0.000 0.905 113 R CA 0.331 56.102 56.100 -0.548 0.000 1.064 113 R CB 0.495 30.465 30.300 -0.550 0.000 1.046 113 R HN 0.295 nan 8.270 nan 0.000 0.508 114 H N 0.323 119.347 119.070 -0.076 0.000 2.336 114 H HA 0.127 4.683 4.556 -0.000 0.000 0.230 114 H C -0.148 175.128 175.328 -0.086 0.000 1.426 114 H CA -0.407 55.593 56.048 -0.080 0.000 1.359 114 H CB 0.657 30.365 29.762 -0.091 0.000 1.555 114 H HN 0.029 nan 8.280 nan 0.000 0.512 115 S N 0.135 115.847 115.700 0.020 0.000 2.564 115 S HA 0.056 4.526 4.470 -0.000 0.000 0.278 115 S C 0.807 175.415 174.600 0.014 0.000 1.333 115 S CA -0.421 57.823 58.200 0.074 0.000 1.048 115 S CB 0.665 63.896 63.200 0.052 0.000 0.900 115 S HN 0.341 nan 8.310 nan 0.000 0.505 116 Y N 1.986 122.339 120.300 0.088 0.000 2.571 116 Y HA 0.149 4.699 4.550 -0.000 0.000 0.294 116 Y C 1.676 177.607 175.900 0.052 0.000 1.141 116 Y CA 0.726 58.866 58.100 0.067 0.000 1.308 116 Y CB -0.201 38.293 38.460 0.057 0.000 1.002 116 Y HN 0.597 nan 8.280 nan 0.000 0.551 117 L N -2.310 119.020 121.223 0.179 0.000 2.463 117 L HA -0.028 4.312 4.340 -0.000 0.000 0.219 117 L C 2.217 179.137 176.870 0.084 0.000 1.088 117 L CA 0.290 55.205 54.840 0.123 0.000 0.849 117 L CB -0.333 41.794 42.059 0.113 0.000 1.012 117 L HN -0.036 nan 8.230 nan 0.000 0.468 118 S N 0.812 116.553 115.700 0.067 0.000 2.370 118 S HA -0.087 4.383 4.470 -0.000 0.000 0.226 118 S C -0.432 174.187 174.600 0.031 0.000 1.033 118 S CA 1.469 59.693 58.200 0.040 0.000 1.011 118 S CB -1.010 62.205 63.200 0.024 0.000 0.852 118 S HN 0.302 nan 8.310 nan 0.000 0.457 119 P HA 0.020 nan 4.420 nan 0.000 0.222 119 P C 1.295 178.616 177.300 0.035 0.000 1.147 119 P CA 0.761 63.880 63.100 0.031 0.000 0.790 119 P CB -0.216 31.504 31.700 0.034 0.000 0.780 120 I N -5.282 115.315 120.570 0.046 0.000 3.462 120 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 120 I C 0.992 177.132 176.117 0.037 0.000 1.236 120 I CA -0.311 61.016 61.300 0.045 0.000 1.418 120 I CB -0.514 37.520 38.000 0.056 0.000 1.102 120 I HN -0.277 nan 8.210 nan 0.000 0.441 121 A N 1.477 124.317 122.820 0.033 0.000 2.366 121 A HA 0.387 4.707 4.320 -0.000 0.000 0.249 121 A C 1.303 178.889 177.584 0.004 0.000 1.084 121 A CA 0.299 52.349 52.037 0.021 0.000 0.794 121 A CB 0.178 19.189 19.000 0.019 0.000 1.034 121 A HN 0.325 nan 8.150 nan 0.000 0.491 122 T N 0.675 115.226 114.554 -0.004 0.000 2.812 122 T HA 0.257 4.607 4.350 -0.000 0.000 0.264 122 T C 0.988 175.636 174.700 -0.088 0.000 1.042 122 T CA 1.425 63.511 62.100 -0.022 0.000 1.140 122 T CB -0.194 68.680 68.868 0.011 0.000 0.870 122 T HN 1.137 nan 8.240 nan 0.000 0.445 123 G N -0.217 108.508 108.800 -0.125 0.000 2.694 123 G HA2 0.572 4.532 3.960 -0.000 0.000 0.290 123 G HA3 0.572 4.532 3.960 -0.000 0.000 0.290 123 G C -1.981 172.850 174.900 -0.115 0.000 1.386 123 G CA -0.575 44.417 45.100 -0.180 0.000 0.872 123 G HN 0.139 nan 8.290 nan 0.000 0.475 124 V N 0.782 120.634 119.914 -0.103 0.000 2.569 124 V HA 0.484 4.604 4.120 -0.000 0.000 0.301 124 V C -0.626 175.437 176.094 -0.053 0.000 1.044 124 V CA -0.461 61.810 62.300 -0.047 0.000 0.874 124 V CB 1.518 33.337 31.823 -0.006 0.000 1.002 124 V HN 0.645 nan 8.190 nan 0.000 0.424 125 I N 4.944 125.487 120.570 -0.045 0.000 2.382 125 I HA 0.631 4.801 4.170 -0.000 0.000 0.286 125 I C -0.716 175.398 176.117 -0.006 0.000 1.002 125 I CA -0.785 60.489 61.300 -0.044 0.000 1.135 125 I CB 1.995 39.948 38.000 -0.077 0.000 1.288 125 I HN 0.408 nan 8.210 nan 0.000 0.448 126 V N 5.690 125.615 119.914 0.019 0.000 2.789 126 V HA 0.751 4.871 4.120 -0.000 0.000 0.311 126 V C 0.746 176.862 176.094 0.037 0.000 1.073 126 V CA 0.471 62.801 62.300 0.050 0.000 0.921 126 V CB 1.764 33.623 31.823 0.060 0.000 1.009 126 V HN 0.969 nan 8.190 nan 0.000 0.426 127 G N 4.641 113.466 108.800 0.041 0.000 2.162 127 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 127 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 127 G C 0.358 175.269 174.900 0.020 0.000 0.976 127 G CA 0.595 45.711 45.100 0.026 0.000 0.655 127 G HN 0.936 nan 8.290 nan 0.000 0.533 128 L N 0.735 121.969 121.223 0.017 0.000 2.728 128 L HA 0.456 4.796 4.340 -0.000 0.000 0.235 128 L C 1.866 178.755 176.870 0.033 0.000 1.197 128 L CA 0.216 55.066 54.840 0.016 0.000 0.992 128 L CB -0.560 41.503 42.059 0.005 0.000 1.263 128 L HN 0.853 nan 8.230 nan 0.000 0.484 129 G N 1.169 109.999 108.800 0.050 0.000 2.564 129 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.273 129 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.273 129 G C 0.692 175.662 174.900 0.116 0.000 1.242 129 G CA 0.387 45.536 45.100 0.083 0.000 0.951 129 G HN 0.249 nan 8.290 nan 0.000 0.564 130 I N 0.540 121.196 120.570 0.142 0.000 2.493 130 I HA -0.086 4.084 4.170 -0.000 0.000 0.254 130 I C 2.651 178.898 176.117 0.218 0.000 1.160 130 I CA 2.310 63.739 61.300 0.214 0.000 1.445 130 I CB -0.145 37.932 38.000 0.128 0.000 1.086 130 I HN 0.661 nan 8.210 nan 0.000 0.433 131 Q N 0.340 120.212 119.800 0.120 0.000 2.437 131 Q HA -0.133 4.207 4.340 -0.000 0.000 0.210 131 Q C 2.013 178.056 176.000 0.072 0.000 0.972 131 Q CA 1.040 56.898 55.803 0.090 0.000 0.903 131 Q CB -0.137 28.634 28.738 0.055 0.000 0.967 131 Q HN 0.677 nan 8.270 nan 0.000 0.486 132 G N -0.147 108.673 108.800 0.033 0.000 2.469 132 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 132 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 132 G C 0.801 175.636 174.900 -0.108 0.000 1.150 132 G CA 0.905 45.959 45.100 -0.076 0.000 0.763 132 G HN 0.419 nan 8.290 nan 0.000 0.561 133 Y N 0.578 120.879 120.300 0.002 0.000 2.200 133 Y HA 0.019 4.569 4.550 -0.000 0.000 0.290 133 Y C 2.797 178.699 175.900 0.004 0.000 1.137 133 Y CA 0.888 58.985 58.100 -0.005 0.000 1.163 133 Y CB -0.267 38.182 38.460 -0.018 0.000 0.988 133 Y HN 0.083 nan 8.280 nan 0.000 0.518 134 L N -0.784 120.540 121.223 0.168 0.000 2.109 134 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 134 L C 2.064 178.979 176.870 0.076 0.000 1.086 134 L CA 1.004 55.905 54.840 0.101 0.000 0.760 134 L CB -0.673 41.433 42.059 0.078 0.000 0.910 134 L HN 0.254 nan 8.230 nan 0.000 0.437 135 L N -0.091 121.169 121.223 0.061 0.000 2.217 135 L HA -0.086 4.253 4.340 -0.000 0.000 0.211 135 L C 2.835 179.744 176.870 0.066 0.000 1.107 135 L CA 0.731 55.602 54.840 0.053 0.000 0.783 135 L CB -0.629 41.447 42.059 0.028 0.000 0.919 135 L HN 0.224 nan 8.230 nan 0.000 0.442 136 A N 0.152 123.004 122.820 0.053 0.000 1.968 136 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 136 A C 2.223 179.884 177.584 0.128 0.000 1.169 136 A CA 1.081 53.157 52.037 0.066 0.000 0.638 136 A CB -0.455 18.556 19.000 0.020 0.000 0.812 136 A HN 0.342 nan 8.150 nan 0.000 0.446 137 L N -1.329 119.956 121.223 0.104 0.000 2.141 137 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 137 L C 2.706 179.631 176.870 0.092 0.000 1.094 137 L CA 1.482 56.377 54.840 0.092 0.000 0.763 137 L CB -0.308 41.792 42.059 0.069 0.000 0.908 137 L HN 0.384 nan 8.230 nan 0.000 0.437 138 R N -0.974 119.586 120.500 0.100 0.000 2.115 138 R HA -0.208 4.132 4.340 -0.000 0.000 0.226 138 R C 2.378 178.754 176.300 0.125 0.000 1.100 138 R CA 1.143 57.298 56.100 0.092 0.000 0.980 138 R CB -0.302 30.047 30.300 0.081 0.000 0.875 138 R HN 0.297 nan 8.270 nan 0.000 0.445 139 Y N 0.714 121.041 120.300 0.045 0.000 2.181 139 Y HA -0.154 4.396 4.550 -0.000 0.000 0.288 139 Y C 1.531 177.493 175.900 0.103 0.000 1.146 139 Y CA 1.657 59.794 58.100 0.062 0.000 1.164 139 Y CB -0.149 38.306 38.460 -0.009 0.000 0.982 139 Y HN 0.023 nan 8.280 nan 0.000 0.515 140 L N -0.117 121.134 121.223 0.047 0.000 2.275 140 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 140 L C 2.683 179.525 176.870 -0.047 0.000 1.119 140 L CA 0.877 55.702 54.840 -0.025 0.000 0.790 140 L CB -0.772 41.333 42.059 0.076 0.000 0.919 140 L HN 0.362 nan 8.230 nan 0.000 0.443 141 A N -0.156 122.651 122.820 -0.023 0.000 1.897 141 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 141 A C 2.137 179.685 177.584 -0.060 0.000 1.181 141 A CA 1.286 53.307 52.037 -0.026 0.000 0.620 141 A CB -0.230 18.768 19.000 -0.004 0.000 0.821 141 A HN 0.280 nan 8.150 nan 0.000 0.443 142 E N -0.829 119.326 120.200 -0.074 0.000 2.358 142 E HA 0.068 4.418 4.350 -0.000 0.000 0.195 142 E C 0.159 176.570 176.600 -0.315 0.000 1.010 142 E CA 0.543 56.857 56.400 -0.142 0.000 0.856 142 E CB -0.029 29.618 29.700 -0.088 0.000 0.795 142 E HN 0.795 nan 8.360 nan 0.000 0.504 143 H N 0.000 118.884 119.070 -0.310 0.000 2.539 143 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 143 H CA 0.000 55.866 56.048 -0.304 0.000 1.023 143 H CB 0.000 29.418 29.762 -0.574 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496