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 3mml_1_F DATA FIRST_RESID 1 DATA SEQUENCE STLGTVHNYG DQALLLEFDS TAEVLAWTET LREAELLGVV DIVPAARTVL DATA SEQUENCE VKLAGPRYQA PTRQRLGKLR VRPEAITHQP PGDRVDVTID VVYDGADLHE DATA SEQUENCE VASLTGXTPA QVIAAHTGTP WRVGFCGFAP GFAYLVDGDA RLQVPRRAEP DATA SEQUENCE RTSVPAGAVA LAGEFSGVYP RQSPGGWQLI GHTDAVXFDV NRDKPALLTP DATA SEQUENCE GXWVQFRAVG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.786 174.600 0.310 0.000 1.055 1 S CA 0.000 58.304 58.200 0.174 0.000 1.107 1 S CB 0.000 63.319 63.200 0.198 0.000 0.593 2 T N 1.059 115.792 114.554 0.297 0.000 2.910 2 T HA 0.729 5.079 4.350 -0.000 0.000 0.279 2 T C 0.228 175.080 174.700 0.254 0.000 0.989 2 T CA -0.889 61.408 62.100 0.328 0.000 0.968 2 T CB 0.319 69.286 68.868 0.165 0.000 1.135 2 T HN 0.570 nan 8.240 nan 0.000 0.562 3 L N 0.657 121.881 121.223 0.002 0.000 2.436 3 L HA 0.521 4.861 4.340 -0.000 0.000 0.265 3 L C 1.407 178.156 176.870 -0.201 0.000 1.168 3 L CA -0.405 54.255 54.840 -0.299 0.000 0.815 3 L CB 0.532 42.323 42.059 -0.447 0.000 1.109 3 L HN 1.027 nan 8.230 nan 0.000 0.462 4 G N 0.535 109.150 108.800 -0.309 0.000 3.329 4 G HA2 0.156 4.116 3.960 -0.000 0.000 0.180 4 G HA3 0.156 4.116 3.960 -0.000 0.000 0.180 4 G C -0.295 174.425 174.900 -0.300 0.000 1.640 4 G CA -0.217 44.731 45.100 -0.254 0.000 1.018 4 G HN 0.494 nan 8.290 nan 0.000 0.581 5 T N 0.504 114.856 114.554 -0.338 0.000 2.870 5 T HA 0.415 4.765 4.350 -0.000 0.000 0.300 5 T C -0.414 174.012 174.700 -0.456 0.000 0.989 5 T CA 0.105 61.970 62.100 -0.392 0.000 1.139 5 T CB 1.396 70.012 68.868 -0.421 0.000 0.920 5 T HN 0.193 nan 8.240 nan 0.000 0.537 6 V N 5.492 125.165 119.914 -0.401 0.000 2.340 6 V HA 0.228 4.348 4.120 -0.000 0.000 0.277 6 V C -0.045 175.908 176.094 -0.235 0.000 1.017 6 V CA -0.949 61.180 62.300 -0.285 0.000 0.820 6 V CB 0.461 32.167 31.823 -0.195 0.000 1.028 6 V HN 0.860 nan 8.190 nan 0.000 0.436 7 H N 2.637 121.670 119.070 -0.062 0.000 2.562 7 H HA 0.331 4.887 4.556 -0.000 0.000 0.352 7 H C -0.030 175.310 175.328 0.019 0.000 1.125 7 H CA -0.377 55.662 56.048 -0.016 0.000 1.379 7 H CB 1.180 30.951 29.762 0.015 0.000 1.464 7 H HN 0.440 nan 8.280 nan 0.000 0.563 8 N N 1.633 120.425 118.700 0.153 0.000 2.470 8 N HA -0.031 4.709 4.740 -0.000 0.000 0.268 8 N C -0.698 174.898 175.510 0.145 0.000 1.136 8 N CA 0.094 53.213 53.050 0.114 0.000 0.961 8 N CB 0.259 38.782 38.487 0.060 0.000 1.067 8 N HN 0.513 nan 8.380 nan 0.000 0.468 9 Y N 2.611 122.926 120.300 0.026 0.000 2.854 9 Y HA 0.414 4.964 4.550 -0.000 0.000 0.330 9 Y C 0.954 176.855 175.900 0.003 0.000 1.037 9 Y CA 0.270 58.372 58.100 0.004 0.000 1.263 9 Y CB -0.170 38.290 38.460 0.000 0.000 1.120 9 Y HN 0.826 nan 8.280 nan 0.000 0.532 10 G N 4.063 112.809 108.800 -0.090 0.000 2.562 10 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.250 10 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.250 10 G C 0.197 175.109 174.900 0.021 0.000 1.269 10 G CA 0.317 45.391 45.100 -0.045 0.000 0.919 10 G HN 0.697 nan 8.290 nan 0.000 0.574 11 D N -0.428 119.991 120.400 0.032 0.000 2.398 11 D HA 0.120 4.760 4.640 -0.000 0.000 0.210 11 D C 1.534 177.872 176.300 0.062 0.000 1.094 11 D CA 1.120 55.143 54.000 0.038 0.000 0.839 11 D CB -0.037 40.774 40.800 0.020 0.000 0.963 11 D HN 0.949 nan 8.370 nan 0.000 0.506 12 Q N -0.401 119.450 119.800 0.085 0.000 2.084 12 Q HA 0.623 4.963 4.340 -0.000 0.000 0.230 12 Q C -0.443 175.621 176.000 0.107 0.000 0.806 12 Q CA -0.716 55.148 55.803 0.100 0.000 1.083 12 Q CB 1.001 29.798 28.738 0.098 0.000 1.208 12 Q HN 0.110 nan 8.270 nan 0.000 0.462 13 A N 1.009 123.906 122.820 0.128 0.000 2.606 13 A HA 0.787 5.107 4.320 -0.000 0.000 0.293 13 A C -1.775 175.889 177.584 0.133 0.000 1.082 13 A CA -0.740 51.368 52.037 0.118 0.000 0.685 13 A CB 1.491 20.572 19.000 0.135 0.000 1.284 13 A HN 0.278 nan 8.150 nan 0.000 0.408 14 L N 0.920 122.188 121.223 0.074 0.000 2.410 14 L HA 0.603 4.943 4.340 -0.000 0.000 0.270 14 L C -1.239 175.646 176.870 0.025 0.000 0.983 14 L CA -0.692 54.190 54.840 0.070 0.000 0.822 14 L CB 2.026 44.105 42.059 0.034 0.000 1.285 14 L HN 0.643 nan 8.230 nan 0.000 0.409 15 L N 4.030 125.297 121.223 0.074 0.000 2.294 15 L HA 0.535 4.875 4.340 -0.000 0.000 0.283 15 L C -1.102 175.764 176.870 -0.007 0.000 1.015 15 L CA -0.217 54.642 54.840 0.032 0.000 0.831 15 L CB 1.198 43.327 42.059 0.117 0.000 1.217 15 L HN 0.367 nan 8.230 nan 0.000 0.420 16 L N 4.831 125.985 121.223 -0.116 0.000 2.275 16 L HA 0.445 4.785 4.340 -0.000 0.000 0.288 16 L C 0.191 176.748 176.870 -0.522 0.000 1.046 16 L CA 0.149 54.778 54.840 -0.351 0.000 0.805 16 L CB 1.249 43.132 42.059 -0.294 0.000 1.193 16 L HN 0.568 nan 8.230 nan 0.000 0.426 17 E N 2.901 122.695 120.200 -0.676 0.000 2.231 17 E HA 0.584 4.934 4.350 -0.000 0.000 0.277 17 E C -1.307 174.717 176.600 -0.960 0.000 0.999 17 E CA -0.367 55.700 56.400 -0.554 0.000 0.827 17 E CB 1.318 30.863 29.700 -0.258 0.000 1.101 17 E HN 0.240 nan 8.360 nan 0.000 0.393 18 F N 0.376 120.294 119.950 -0.054 0.000 2.613 18 F HA 0.222 4.749 4.527 -0.000 0.000 0.314 18 F C 0.817 176.623 175.800 0.009 0.000 1.075 18 F CA -0.880 57.100 58.000 -0.032 0.000 0.945 18 F CB 1.431 40.422 39.000 -0.015 0.000 1.310 18 F HN 0.334 nan 8.300 nan 0.000 0.467 19 D N 0.017 120.551 120.400 0.223 0.000 2.348 19 D HA 0.060 4.700 4.640 -0.000 0.000 0.211 19 D C 0.225 176.609 176.300 0.139 0.000 0.998 19 D CA 0.782 54.865 54.000 0.140 0.000 0.873 19 D CB 0.370 41.234 40.800 0.107 0.000 0.925 19 D HN 0.396 nan 8.370 nan 0.000 0.524 20 S N -2.129 113.674 115.700 0.173 0.000 2.570 20 S HA 0.288 4.758 4.470 -0.000 0.000 0.270 20 S C 0.711 175.400 174.600 0.148 0.000 1.149 20 S CA -0.652 57.630 58.200 0.137 0.000 0.837 20 S CB 1.794 65.056 63.200 0.103 0.000 1.124 20 S HN -0.176 nan 8.310 nan 0.000 0.465 21 T N 1.512 116.161 114.554 0.159 0.000 2.867 21 T HA 0.047 4.397 4.350 -0.000 0.000 0.268 21 T C 2.152 176.935 174.700 0.138 0.000 1.057 21 T CA 1.498 63.724 62.100 0.210 0.000 1.136 21 T CB -0.754 68.341 68.868 0.378 0.000 0.874 21 T HN 0.897 nan 8.240 nan 0.000 0.466 22 A N 1.812 124.694 122.820 0.103 0.000 1.908 22 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 22 A C 2.205 179.802 177.584 0.021 0.000 1.181 22 A CA 1.614 53.692 52.037 0.068 0.000 0.627 22 A CB -0.501 18.536 19.000 0.062 0.000 0.818 22 A HN 0.556 nan 8.150 nan 0.000 0.445 23 E N -0.532 119.675 120.200 0.012 0.000 2.106 23 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 23 E C 1.984 178.397 176.600 -0.313 0.000 0.984 23 E CA 1.030 57.397 56.400 -0.054 0.000 0.806 23 E CB -0.218 29.510 29.700 0.045 0.000 0.750 23 E HN 0.389 nan 8.360 nan 0.000 0.458 24 V N 1.579 121.321 119.914 -0.287 0.000 2.287 24 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 24 V C 2.291 178.290 176.094 -0.159 0.000 1.053 24 V CA 1.627 63.739 62.300 -0.312 0.000 1.027 24 V CB -0.452 31.304 31.823 -0.112 0.000 0.646 24 V HN 0.270 nan 8.190 nan 0.000 0.447 25 L N -0.047 121.146 121.223 -0.049 0.000 2.056 25 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 25 L C 2.712 179.560 176.870 -0.036 0.000 1.078 25 L CA 1.561 56.403 54.840 0.002 0.000 0.749 25 L CB -0.856 41.243 42.059 0.068 0.000 0.901 25 L HN 0.352 nan 8.230 nan 0.000 0.433 26 A N -0.619 122.153 122.820 -0.079 0.000 1.898 26 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 26 A C 1.930 179.381 177.584 -0.221 0.000 1.181 26 A CA 1.259 53.204 52.037 -0.153 0.000 0.620 26 A CB -0.931 17.953 19.000 -0.194 0.000 0.819 26 A HN 0.487 nan 8.150 nan 0.000 0.442 27 W N 0.401 121.556 121.300 -0.242 0.000 2.388 27 W HA -0.081 4.579 4.660 -0.000 0.000 0.294 27 W C 2.592 179.042 176.519 -0.115 0.000 1.212 27 W CA 1.797 59.017 57.345 -0.209 0.000 1.271 27 W CB -0.592 28.635 29.460 -0.387 0.000 1.126 27 W HN 0.249 nan 8.180 nan 0.000 0.535 28 T N -0.033 114.564 114.554 0.073 0.000 2.684 28 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 28 T C 1.561 176.279 174.700 0.029 0.000 1.036 28 T CA 1.579 63.710 62.100 0.051 0.000 1.148 28 T CB -0.273 68.607 68.868 0.019 0.000 0.863 28 T HN -0.018 nan 8.240 nan 0.000 0.436 29 E N 0.797 120.991 120.200 -0.009 0.000 2.077 29 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 29 E C 2.551 179.129 176.600 -0.037 0.000 0.989 29 E CA 1.145 57.529 56.400 -0.027 0.000 0.800 29 E CB -0.771 28.901 29.700 -0.047 0.000 0.746 29 E HN 0.455 nan 8.360 nan 0.000 0.452 30 T N 1.746 116.255 114.554 -0.074 0.000 2.652 30 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 30 T C 2.156 176.863 174.700 0.012 0.000 1.039 30 T CA 1.240 63.286 62.100 -0.091 0.000 1.153 30 T CB -0.361 68.346 68.868 -0.267 0.000 0.863 30 T HN 0.096 nan 8.240 nan 0.000 0.428 31 L N 0.080 121.356 121.223 0.088 0.000 2.046 31 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 31 L C 2.915 179.817 176.870 0.053 0.000 1.077 31 L CA 1.409 56.313 54.840 0.107 0.000 0.747 31 L CB -0.424 41.721 42.059 0.143 0.000 0.896 31 L HN 0.117 nan 8.230 nan 0.000 0.432 32 R N -0.079 120.441 120.500 0.033 0.000 2.081 32 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 32 R C 2.225 178.530 176.300 0.008 0.000 1.131 32 R CA 1.542 57.652 56.100 0.016 0.000 0.960 32 R CB -0.107 30.200 30.300 0.011 0.000 0.856 32 R HN 0.398 nan 8.270 nan 0.000 0.436 33 E N -0.530 119.671 120.200 0.001 0.000 2.208 33 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 33 E C 1.765 178.365 176.600 0.001 0.000 0.988 33 E CA 0.799 57.196 56.400 -0.006 0.000 0.828 33 E CB 0.055 29.743 29.700 -0.020 0.000 0.763 33 E HN 0.370 nan 8.360 nan 0.000 0.478 34 A N 1.068 123.896 122.820 0.012 0.000 2.067 34 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 34 A C 0.642 178.237 177.584 0.018 0.000 1.158 34 A CA 0.551 52.601 52.037 0.022 0.000 0.661 34 A CB -0.225 18.802 19.000 0.045 0.000 0.801 34 A HN 0.255 nan 8.150 nan 0.000 0.452 35 E N -0.890 119.317 120.200 0.012 0.000 2.228 35 E HA -0.196 4.154 4.350 -0.000 0.000 0.213 35 E C -0.952 175.648 176.600 -0.000 0.000 1.282 35 E CA 0.123 56.524 56.400 0.002 0.000 0.707 35 E CB -1.633 28.067 29.700 -0.000 0.000 1.150 35 E HN 0.658 nan 8.360 nan 0.000 0.362 36 L N 0.733 121.958 121.223 0.003 0.000 2.490 36 L HA 0.036 4.376 4.340 -0.000 0.000 0.274 36 L C 0.800 177.648 176.870 -0.038 0.000 1.201 36 L CA -0.238 54.603 54.840 0.003 0.000 0.869 36 L CB 0.062 42.133 42.059 0.018 0.000 1.123 36 L HN 0.221 nan 8.230 nan 0.000 0.484 37 L N 3.518 124.726 121.223 -0.025 0.000 2.455 37 L HA 0.306 4.646 4.340 -0.000 0.000 0.272 37 L C 1.072 177.753 176.870 -0.315 0.000 1.174 37 L CA 1.400 56.193 54.840 -0.078 0.000 0.869 37 L CB 0.581 42.675 42.059 0.059 0.000 1.130 37 L HN 0.807 nan 8.230 nan 0.000 0.474 38 G N 3.048 111.490 108.800 -0.597 0.000 2.179 38 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 38 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 38 G C 0.156 174.754 174.900 -0.503 0.000 0.977 38 G CA 0.039 44.465 45.100 -1.122 0.000 0.641 38 G HN 0.655 nan 8.290 nan 0.000 0.533 39 V N 0.996 120.755 119.914 -0.259 0.000 2.470 39 V HA 0.295 4.415 4.120 -0.000 0.000 0.276 39 V C 1.651 177.683 176.094 -0.103 0.000 1.040 39 V CA 0.431 62.654 62.300 -0.129 0.000 1.008 39 V CB 1.481 33.264 31.823 -0.067 0.000 0.990 39 V HN 0.135 nan 8.190 nan 0.000 0.477 40 V N 3.080 122.950 119.914 -0.073 0.000 2.795 40 V HA 0.198 4.318 4.120 -0.000 0.000 0.243 40 V C 0.407 176.483 176.094 -0.029 0.000 1.069 40 V CA 1.098 63.370 62.300 -0.048 0.000 1.089 40 V CB 0.222 32.025 31.823 -0.034 0.000 0.756 40 V HN 0.962 nan 8.190 nan 0.000 0.471 41 D N -1.830 118.554 120.400 -0.027 0.000 2.623 41 D HA 0.445 5.085 4.640 -0.000 0.000 0.241 41 D C -1.537 174.751 176.300 -0.020 0.000 1.241 41 D CA -0.351 53.637 54.000 -0.019 0.000 0.788 41 D CB 2.099 42.888 40.800 -0.017 0.000 1.413 41 D HN 0.016 nan 8.370 nan 0.000 0.429 42 I N 1.714 122.277 120.570 -0.012 0.000 2.411 42 I HA 0.302 4.472 4.170 -0.000 0.000 0.284 42 I C -0.377 175.730 176.117 -0.017 0.000 1.012 42 I CA -0.821 60.474 61.300 -0.008 0.000 1.119 42 I CB 1.929 39.936 38.000 0.012 0.000 1.261 42 I HN 0.056 nan 8.210 nan 0.000 0.448 43 V N 8.304 128.192 119.914 -0.043 0.000 2.240 43 V HA 0.280 4.400 4.120 -0.000 0.000 0.265 43 V C -2.020 174.009 176.094 -0.109 0.000 1.073 43 V CA -1.587 60.674 62.300 -0.065 0.000 0.857 43 V CB 0.196 31.969 31.823 -0.084 0.000 1.114 43 V HN 0.533 nan 8.190 nan 0.000 0.469 44 P HA 0.535 nan 4.420 nan 0.000 0.274 44 P C -0.339 176.600 177.300 -0.602 0.000 1.231 44 P CA 0.188 63.123 63.100 -0.275 0.000 0.790 44 P CB 2.074 33.652 31.700 -0.204 0.000 0.951 45 A N 1.320 123.638 122.820 -0.837 0.000 2.535 45 A HA 0.647 4.967 4.320 -0.000 0.000 0.296 45 A C 1.238 178.230 177.584 -0.987 0.000 1.248 45 A CA 0.029 51.396 52.037 -1.117 0.000 0.686 45 A CB 0.133 18.868 19.000 -0.442 0.000 1.315 45 A HN 0.348 nan 8.150 nan 0.000 0.460 46 A N -0.687 121.878 122.820 -0.425 0.000 1.892 46 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 46 A C 1.562 179.228 177.584 0.137 0.000 1.188 46 A CA 1.945 54.056 52.037 0.124 0.000 0.631 46 A CB -0.300 18.918 19.000 0.363 0.000 0.822 46 A HN 0.501 nan 8.150 nan 0.000 0.447 47 R N -0.918 119.624 120.500 0.069 0.000 2.590 47 R HA 0.169 4.509 4.340 -0.000 0.000 0.410 47 R C -0.470 175.904 176.300 0.124 0.000 1.010 47 R CA 0.882 57.057 56.100 0.127 0.000 1.155 47 R CB 0.050 30.423 30.300 0.121 0.000 1.455 47 R HN 0.671 nan 8.270 nan 0.000 0.567 48 T N -3.289 111.307 114.554 0.070 0.000 2.816 48 T HA 0.632 4.981 4.350 -0.000 0.000 0.299 48 T C -0.727 174.014 174.700 0.068 0.000 1.230 48 T CA -0.698 61.444 62.100 0.069 0.000 1.007 48 T CB 2.577 71.430 68.868 -0.025 0.000 1.289 48 T HN -0.213 nan 8.240 nan 0.000 0.508 49 V N 1.734 121.708 119.914 0.100 0.000 2.525 49 V HA 0.489 4.609 4.120 -0.000 0.000 0.299 49 V C -0.659 175.421 176.094 -0.023 0.000 1.034 49 V CA -0.882 61.453 62.300 0.057 0.000 0.863 49 V CB 1.665 33.596 31.823 0.181 0.000 0.999 49 V HN 0.917 nan 8.190 nan 0.000 0.423 50 L N 5.856 127.025 121.223 -0.090 0.000 2.257 50 L HA 0.585 4.925 4.340 -0.000 0.000 0.290 50 L C -0.766 176.050 176.870 -0.090 0.000 1.044 50 L CA -0.388 54.362 54.840 -0.150 0.000 0.810 50 L CB 1.675 43.577 42.059 -0.261 0.000 1.193 50 L HN 0.475 nan 8.230 nan 0.000 0.425 51 V N 5.963 125.843 119.914 -0.058 0.000 2.318 51 V HA 0.285 4.405 4.120 -0.000 0.000 0.271 51 V C 0.182 176.260 176.094 -0.026 0.000 1.030 51 V CA -0.767 61.519 62.300 -0.023 0.000 0.844 51 V CB 1.147 32.975 31.823 0.008 0.000 1.015 51 V HN 0.667 nan 8.190 nan 0.000 0.460 52 K N 5.753 126.134 120.400 -0.032 0.000 2.201 52 K HA 0.664 4.984 4.320 -0.000 0.000 0.278 52 K C -0.894 175.701 176.600 -0.010 0.000 1.027 52 K CA -0.399 55.878 56.287 -0.017 0.000 0.909 52 K CB 1.582 34.066 32.500 -0.025 0.000 1.062 52 K HN 0.485 nan 8.250 nan 0.000 0.465 53 L N 1.121 122.354 121.223 0.017 0.000 2.322 53 L HA 0.374 4.714 4.340 -0.000 0.000 0.269 53 L C 1.180 178.072 176.870 0.037 0.000 1.012 53 L CA -0.602 54.245 54.840 0.012 0.000 0.815 53 L CB 1.657 43.767 42.059 0.085 0.000 1.295 53 L HN 0.721 nan 8.230 nan 0.000 0.438 54 A N 1.228 124.047 122.820 -0.001 0.000 2.067 54 A HA 0.390 4.710 4.320 -0.000 0.000 0.219 54 A C 0.874 178.575 177.584 0.194 0.000 1.158 54 A CA 1.288 53.361 52.037 0.060 0.000 0.661 54 A CB -0.384 18.597 19.000 -0.031 0.000 0.801 54 A HN 0.878 nan 8.150 nan 0.000 0.452 55 G N -3.266 105.721 108.800 0.310 0.000 2.547 55 G HA2 0.427 4.387 3.960 -0.000 0.000 0.291 55 G HA3 0.427 4.387 3.960 -0.000 0.000 0.291 55 G C -2.679 172.319 174.900 0.163 0.000 1.471 55 G CA -0.243 44.981 45.100 0.207 0.000 0.798 55 G HN -0.170 nan 8.290 nan 0.000 0.504 56 P HA -0.127 nan 4.420 nan 0.000 0.218 56 P C 1.949 179.244 177.300 -0.009 0.000 1.148 56 P CA 1.242 64.364 63.100 0.036 0.000 0.822 56 P CB 0.074 31.781 31.700 0.013 0.000 0.784 57 R N -1.123 119.312 120.500 -0.109 0.000 2.159 57 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 57 R C 1.363 177.512 176.300 -0.253 0.000 1.131 57 R CA 1.611 57.571 56.100 -0.233 0.000 0.982 57 R CB -1.492 28.591 30.300 -0.362 0.000 0.868 57 R HN 0.197 nan 8.270 nan 0.000 0.453 58 Y N 1.193 121.502 120.300 0.015 0.000 2.544 58 Y HA 0.039 4.589 4.550 -0.000 0.000 0.286 58 Y C 2.586 178.497 175.900 0.018 0.000 1.141 58 Y CA 0.575 58.685 58.100 0.017 0.000 1.299 58 Y CB -0.294 38.177 38.460 0.018 0.000 1.030 58 Y HN 0.203 nan 8.280 nan 0.000 0.543 59 Q N 0.506 120.385 119.800 0.131 0.000 1.975 59 Q HA -0.242 4.098 4.340 -0.000 0.000 0.205 59 Q C 2.479 178.518 176.000 0.064 0.000 0.990 59 Q CA 2.016 57.874 55.803 0.091 0.000 0.845 59 Q CB -0.231 28.547 28.738 0.067 0.000 0.913 59 Q HN 0.472 nan 8.270 nan 0.000 0.420 60 A N 0.762 123.606 122.820 0.040 0.000 1.877 60 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 60 A C -0.479 177.128 177.584 0.039 0.000 1.186 60 A CA 1.338 53.392 52.037 0.028 0.000 0.620 60 A CB -1.600 17.407 19.000 0.012 0.000 0.822 60 A HN 0.404 nan 8.150 nan 0.000 0.443 61 P HA -0.113 nan 4.420 nan 0.000 0.215 61 P C 1.427 178.773 177.300 0.076 0.000 1.153 61 P CA 1.873 65.012 63.100 0.065 0.000 0.853 61 P CB -0.268 31.483 31.700 0.085 0.000 0.788 62 T N -0.794 113.815 114.554 0.092 0.000 2.777 62 T HA -0.149 4.200 4.350 -0.000 0.000 0.266 62 T C 1.882 176.615 174.700 0.056 0.000 1.040 62 T CA 1.126 63.273 62.100 0.079 0.000 1.141 62 T CB -0.480 68.438 68.868 0.083 0.000 0.868 62 T HN 0.130 nan 8.240 nan 0.000 0.444 63 R N 0.882 121.408 120.500 0.043 0.000 2.083 63 R HA -0.167 4.172 4.340 -0.000 0.000 0.237 63 R C 2.563 178.877 176.300 0.023 0.000 1.137 63 R CA 1.825 57.938 56.100 0.021 0.000 0.951 63 R CB -0.250 30.057 30.300 0.011 0.000 0.851 63 R HN 0.458 nan 8.270 nan 0.000 0.434 64 Q N 0.092 119.911 119.800 0.030 0.000 2.020 64 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 64 Q C 2.222 178.248 176.000 0.043 0.000 0.982 64 Q CA 1.577 57.399 55.803 0.031 0.000 0.838 64 Q CB -0.002 28.754 28.738 0.030 0.000 0.899 64 Q HN 0.305 nan 8.270 nan 0.000 0.423 65 R N -0.211 120.321 120.500 0.054 0.000 2.091 65 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 65 R C 2.290 178.641 176.300 0.085 0.000 1.136 65 R CA 1.164 57.303 56.100 0.066 0.000 0.959 65 R CB -0.378 29.962 30.300 0.067 0.000 0.856 65 R HN 0.271 nan 8.270 nan 0.000 0.437 66 L N -0.164 121.108 121.223 0.082 0.000 2.081 66 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 66 L C 2.383 179.319 176.870 0.110 0.000 1.080 66 L CA 2.024 56.925 54.840 0.101 0.000 0.754 66 L CB -1.228 40.854 42.059 0.038 0.000 0.893 66 L HN 0.285 nan 8.230 nan 0.000 0.433 67 G N -1.518 107.322 108.800 0.067 0.000 2.471 67 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 67 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 67 G C 1.700 176.658 174.900 0.096 0.000 1.125 67 G CA 0.496 45.635 45.100 0.064 0.000 0.775 67 G HN 0.367 nan 8.290 nan 0.000 0.548 68 K N -0.966 119.493 120.400 0.099 0.000 2.367 68 K HA 0.246 4.566 4.320 -0.000 0.000 0.194 68 K C -0.078 176.590 176.600 0.113 0.000 1.027 68 K CA -0.538 55.803 56.287 0.091 0.000 1.075 68 K CB 0.289 32.828 32.500 0.065 0.000 0.845 68 K HN 0.105 nan 8.250 nan 0.000 0.529 69 L N 1.658 122.987 121.223 0.178 0.000 2.380 69 L HA 0.153 4.493 4.340 -0.000 0.000 0.273 69 L C 0.174 177.150 176.870 0.178 0.000 1.138 69 L CA 0.361 55.315 54.840 0.191 0.000 0.832 69 L CB 0.641 42.901 42.059 0.337 0.000 1.124 69 L HN 0.005 nan 8.230 nan 0.000 0.454 70 R N 2.883 123.375 120.500 -0.013 0.000 2.343 70 R HA 0.398 4.738 4.340 -0.000 0.000 0.320 70 R C -1.127 174.949 176.300 -0.373 0.000 0.956 70 R CA -0.724 55.316 56.100 -0.100 0.000 0.836 70 R CB 1.526 31.792 30.300 -0.055 0.000 1.151 70 R HN 0.440 nan 8.270 nan 0.000 0.450 71 V N 6.748 126.300 119.914 -0.603 0.000 2.458 71 V HA -0.000 4.120 4.120 -0.000 0.000 0.287 71 V C 0.464 176.278 176.094 -0.467 0.000 1.009 71 V CA 0.232 61.980 62.300 -0.920 0.000 1.091 71 V CB -0.216 30.865 31.823 -1.237 0.000 0.960 71 V HN 0.807 nan 8.190 nan 0.000 0.476 72 R N 8.214 128.465 120.500 -0.416 0.000 2.643 72 R HA 0.343 4.683 4.340 -0.000 0.000 0.270 72 R C -2.342 173.845 176.300 -0.189 0.000 1.061 72 R CA -1.237 54.720 56.100 -0.238 0.000 1.107 72 R CB -0.131 30.056 30.300 -0.187 0.000 0.999 72 R HN 0.527 nan 8.270 nan 0.000 0.460 73 P HA -0.122 nan 4.420 nan 0.000 0.259 73 P C -0.897 176.360 177.300 -0.071 0.000 1.163 73 P CA 0.520 63.572 63.100 -0.080 0.000 0.760 73 P CB 0.243 31.913 31.700 -0.050 0.000 0.762 74 E N 1.846 122.013 120.200 -0.055 0.000 2.324 74 E HA 0.344 4.694 4.350 -0.000 0.000 0.271 74 E C 0.483 177.094 176.600 0.018 0.000 1.028 74 E CA -0.824 55.558 56.400 -0.029 0.000 0.890 74 E CB 0.591 30.279 29.700 -0.021 0.000 1.004 74 E HN 0.378 nan 8.360 nan 0.000 0.431 75 A N 3.699 126.535 122.820 0.028 0.000 2.276 75 A HA 0.077 4.397 4.320 -0.000 0.000 0.212 75 A C 1.098 178.770 177.584 0.147 0.000 1.230 75 A CA -0.012 52.068 52.037 0.071 0.000 0.844 75 A CB -0.461 18.555 19.000 0.026 0.000 0.860 75 A HN 0.643 nan 8.150 nan 0.000 0.486 76 I N -1.431 119.206 120.570 0.111 0.000 3.645 76 I HA -0.011 4.158 4.170 -0.000 0.000 0.300 76 I C 1.889 178.074 176.117 0.112 0.000 1.260 76 I CA 1.023 62.393 61.300 0.116 0.000 1.365 76 I CB -0.274 37.776 38.000 0.083 0.000 1.077 76 I HN 0.071 nan 8.210 nan 0.000 0.439 77 T N -0.536 114.080 114.554 0.103 0.000 3.035 77 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 77 T C 1.087 175.850 174.700 0.105 0.000 1.109 77 T CA 0.905 63.053 62.100 0.080 0.000 1.119 77 T CB -0.408 68.496 68.868 0.061 0.000 0.900 77 T HN 0.291 nan 8.240 nan 0.000 0.503 78 H N 1.955 121.067 119.070 0.069 0.000 2.788 78 H HA 0.295 4.851 4.556 -0.000 0.000 0.254 78 H C 0.713 176.148 175.328 0.179 0.000 1.541 78 H CA -0.104 56.002 56.048 0.096 0.000 1.295 78 H CB 0.158 29.982 29.762 0.103 0.000 1.592 78 H HN 0.329 nan 8.280 nan 0.000 0.545 79 Q N 2.157 121.987 119.800 0.051 0.000 2.331 79 Q HA 0.084 4.424 4.340 -0.000 0.000 0.203 79 Q C -1.680 174.359 176.000 0.065 0.000 0.944 79 Q CA 0.017 55.903 55.803 0.138 0.000 0.892 79 Q CB 0.076 28.843 28.738 0.048 0.000 0.983 79 Q HN 0.562 nan 8.270 nan 0.000 0.482 80 P HA 0.167 nan 4.420 nan 0.000 0.285 80 P C -2.410 174.396 177.300 -0.823 0.000 1.269 80 P CA -1.757 61.056 63.100 -0.477 0.000 0.844 80 P CB 1.080 32.545 31.700 -0.391 0.000 1.094 81 P HA -0.009 nan 4.420 nan 0.000 0.233 81 P C 0.976 177.951 177.300 -0.540 0.000 1.167 81 P CA 1.546 63.723 63.100 -1.538 0.000 0.770 81 P CB -0.160 30.704 31.700 -1.394 0.000 0.837 82 G N -1.477 107.114 108.800 -0.349 0.000 2.659 82 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.212 82 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.212 82 G C 0.614 175.419 174.900 -0.158 0.000 1.226 82 G CA 0.642 45.653 45.100 -0.148 0.000 0.739 82 G HN 0.362 nan 8.290 nan 0.000 0.528 83 D N -0.874 119.415 120.400 -0.184 0.000 2.128 83 D HA 0.175 4.815 4.640 -0.000 0.000 0.071 83 D C 0.775 176.993 176.300 -0.137 0.000 1.462 83 D CA 0.619 54.536 54.000 -0.139 0.000 1.109 83 D CB -0.194 40.556 40.800 -0.084 0.000 2.816 83 D HN 0.739 nan 8.370 nan 0.000 0.199 84 R N 1.082 121.524 120.500 -0.097 0.000 2.490 84 R HA 0.682 5.022 4.340 -0.000 0.000 0.278 84 R C -0.395 175.877 176.300 -0.048 0.000 1.069 84 R CA -0.564 55.500 56.100 -0.060 0.000 1.080 84 R CB 1.170 31.454 30.300 -0.027 0.000 1.030 84 R HN -0.030 nan 8.270 nan 0.000 0.491 85 V N 2.413 122.325 119.914 -0.004 0.000 2.481 85 V HA 0.042 4.162 4.120 -0.000 0.000 0.286 85 V C 0.352 176.492 176.094 0.075 0.000 1.042 85 V CA -0.366 61.974 62.300 0.066 0.000 0.928 85 V CB 1.666 33.519 31.823 0.050 0.000 0.986 85 V HN 0.913 nan 8.190 nan 0.000 0.462 86 D N 2.735 123.208 120.400 0.121 0.000 2.149 86 D HA 0.005 4.645 4.640 -0.000 0.000 0.201 86 D C 0.234 176.553 176.300 0.032 0.000 0.972 86 D CA 1.386 55.431 54.000 0.077 0.000 0.835 86 D CB 0.836 41.691 40.800 0.091 0.000 0.966 86 D HN 0.275 nan 8.370 nan 0.000 0.476 87 V N -0.085 119.838 119.914 0.014 0.000 3.048 87 V HA 0.279 4.398 4.120 -0.000 0.000 0.303 87 V C -1.404 174.657 176.094 -0.054 0.000 1.214 87 V CA -0.464 61.821 62.300 -0.024 0.000 0.984 87 V CB 2.539 34.336 31.823 -0.043 0.000 1.054 87 V HN -0.106 nan 8.190 nan 0.000 0.430 88 T N 6.923 121.445 114.554 -0.053 0.000 2.786 88 T HA 0.624 4.974 4.350 -0.000 0.000 0.283 88 T C -0.472 174.188 174.700 -0.068 0.000 0.992 88 T CA -0.067 61.997 62.100 -0.061 0.000 0.954 88 T CB 0.945 69.805 68.868 -0.014 0.000 0.934 88 T HN 0.484 nan 8.240 nan 0.000 0.440 89 I N 3.145 123.647 120.570 -0.113 0.000 2.339 89 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 89 I C -0.410 175.758 176.117 0.085 0.000 0.994 89 I CA -0.890 60.389 61.300 -0.036 0.000 1.191 89 I CB 1.316 39.264 38.000 -0.087 0.000 1.343 89 I HN 0.471 nan 8.210 nan 0.000 0.458 90 D N 6.614 127.048 120.400 0.057 0.000 2.277 90 D HA 0.339 4.979 4.640 -0.000 0.000 0.249 90 D C -0.423 175.874 176.300 -0.006 0.000 1.134 90 D CA 0.018 54.048 54.000 0.051 0.000 0.863 90 D CB 1.958 42.771 40.800 0.021 0.000 1.143 90 D HN 0.031 nan 8.370 nan 0.000 0.458 91 V N 2.408 122.295 119.914 -0.045 0.000 2.604 91 V HA 0.296 4.416 4.120 -0.000 0.000 0.305 91 V C 0.143 176.003 176.094 -0.391 0.000 1.043 91 V CA -0.966 61.142 62.300 -0.319 0.000 0.888 91 V CB 2.267 33.751 31.823 -0.566 0.000 0.995 91 V HN 0.225 nan 8.190 nan 0.000 0.429 92 V N 4.776 124.387 119.914 -0.506 0.000 2.348 92 V HA 0.263 4.383 4.120 -0.000 0.000 0.270 92 V C -0.541 175.363 176.094 -0.318 0.000 1.037 92 V CA -0.435 61.668 62.300 -0.328 0.000 0.872 92 V CB 0.597 32.207 31.823 -0.355 0.000 1.002 92 V HN 0.786 nan 8.190 nan 0.000 0.464 93 Y N 3.939 124.223 120.300 -0.027 0.000 2.724 93 Y HA 0.179 4.729 4.550 -0.000 0.000 0.354 93 Y C 0.988 176.906 175.900 0.030 0.000 1.270 93 Y CA -0.702 57.392 58.100 -0.011 0.000 1.902 93 Y CB -0.213 38.236 38.460 -0.018 0.000 1.981 93 Y HN 0.813 nan 8.280 nan 0.000 0.428 94 D N -1.183 119.293 120.400 0.127 0.000 2.538 94 D HA 0.149 4.789 4.640 -0.000 0.000 0.231 94 D C 0.867 177.236 176.300 0.115 0.000 1.229 94 D CA -0.320 53.762 54.000 0.137 0.000 0.828 94 D CB -0.105 40.784 40.800 0.148 0.000 1.035 94 D HN 0.342 nan 8.370 nan 0.000 0.495 95 G N 0.055 108.917 108.800 0.103 0.000 2.491 95 G HA2 0.342 4.302 3.960 -0.000 0.000 0.238 95 G HA3 0.342 4.302 3.960 -0.000 0.000 0.238 95 G C 1.154 176.100 174.900 0.076 0.000 1.277 95 G CA -0.126 45.018 45.100 0.073 0.000 0.851 95 G HN 0.236 nan 8.290 nan 0.000 0.573 96 A N 1.110 123.958 122.820 0.047 0.000 1.972 96 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 96 A C 1.641 179.258 177.584 0.055 0.000 1.169 96 A CA 1.835 53.895 52.037 0.038 0.000 0.635 96 A CB -0.014 18.993 19.000 0.012 0.000 0.810 96 A HN 0.538 nan 8.150 nan 0.000 0.446 97 D N -0.974 119.463 120.400 0.061 0.000 2.363 97 D HA 0.110 4.750 4.640 -0.000 0.000 0.214 97 D C 1.437 177.783 176.300 0.077 0.000 1.093 97 D CA -0.173 53.866 54.000 0.065 0.000 0.837 97 D CB 0.247 41.077 40.800 0.050 0.000 0.948 97 D HN 0.321 nan 8.370 nan 0.000 0.507 98 L N 0.999 122.283 121.223 0.102 0.000 1.990 98 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 98 L C 1.855 178.739 176.870 0.023 0.000 1.072 98 L CA 2.161 57.044 54.840 0.071 0.000 0.755 98 L CB -0.550 41.569 42.059 0.100 0.000 0.889 98 L HN 0.014 nan 8.230 nan 0.000 0.432 99 H N -0.958 118.120 119.070 0.013 0.000 2.423 99 H HA -0.112 4.444 4.556 -0.000 0.000 0.297 99 H C 2.204 177.536 175.328 0.007 0.000 1.075 99 H CA 1.541 57.594 56.048 0.009 0.000 1.342 99 H CB 0.016 29.784 29.762 0.010 0.000 1.395 99 H HN 0.540 nan 8.280 nan 0.000 0.530 100 E N 0.166 120.435 120.200 0.115 0.000 2.072 100 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 100 E C 2.068 178.687 176.600 0.032 0.000 0.985 100 E CA 0.991 57.429 56.400 0.063 0.000 0.801 100 E CB 0.126 29.858 29.700 0.053 0.000 0.750 100 E HN 0.196 nan 8.360 nan 0.000 0.452 101 V N 1.289 121.215 119.914 0.020 0.000 2.343 101 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 101 V C 2.416 178.502 176.094 -0.012 0.000 1.051 101 V CA 1.820 64.121 62.300 0.000 0.000 1.036 101 V CB -0.843 30.974 31.823 -0.008 0.000 0.654 101 V HN 0.427 nan 8.190 nan 0.000 0.451 102 A N 0.006 122.807 122.820 -0.031 0.000 1.865 102 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 102 A C 2.494 180.065 177.584 -0.021 0.000 1.191 102 A CA 2.537 54.544 52.037 -0.049 0.000 0.623 102 A CB -0.889 18.047 19.000 -0.108 0.000 0.826 102 A HN 0.534 nan 8.150 nan 0.000 0.444 103 S N -0.059 115.640 115.700 -0.001 0.000 2.359 103 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 103 S C 1.836 176.439 174.600 0.006 0.000 1.035 103 S CA 1.639 59.844 58.200 0.009 0.000 1.018 103 S CB -0.515 62.700 63.200 0.025 0.000 0.876 103 S HN 0.464 nan 8.310 nan 0.000 0.448 104 L N 1.261 122.487 121.223 0.006 0.000 2.093 104 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 104 L C 2.749 179.619 176.870 -0.000 0.000 1.085 104 L CA 1.483 56.325 54.840 0.004 0.000 0.755 104 L CB -0.880 41.182 42.059 0.005 0.000 0.904 104 L HN 0.471 nan 8.230 nan 0.000 0.435 105 T N -3.220 111.332 114.554 -0.003 0.000 3.100 105 T HA 0.367 4.717 4.350 -0.000 0.000 0.253 105 T C 1.055 175.751 174.700 -0.006 0.000 1.118 105 T CA 0.236 62.334 62.100 -0.004 0.000 1.058 105 T CB -0.105 68.763 68.868 -0.001 0.000 0.953 105 T HN 0.465 nan 8.240 nan 0.000 0.515 109 P HA 0.006 nan 4.420 nan 0.000 0.218 109 P C 1.736 178.949 177.300 -0.145 0.000 1.148 109 P CA 1.784 64.757 63.100 -0.212 0.000 0.822 109 P CB -0.294 31.194 31.700 -0.352 0.000 0.784 110 A N -0.200 122.556 122.820 -0.107 0.000 1.902 110 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 110 A C 2.236 179.768 177.584 -0.087 0.000 1.181 110 A CA 1.713 53.699 52.037 -0.085 0.000 0.623 110 A CB -1.323 17.645 19.000 -0.053 0.000 0.818 110 A HN 0.210 nan 8.150 nan 0.000 0.443 111 Q N -0.571 119.186 119.800 -0.072 0.000 2.167 111 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 111 Q C 2.117 178.081 176.000 -0.060 0.000 0.970 111 Q CA 1.397 57.166 55.803 -0.056 0.000 0.855 111 Q CB -0.305 28.407 28.738 -0.042 0.000 0.911 111 Q HN 0.511 nan 8.270 nan 0.000 0.438 112 V N 1.034 120.899 119.914 -0.081 0.000 2.261 112 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 112 V C 2.120 178.141 176.094 -0.122 0.000 1.047 112 V CA 1.727 63.981 62.300 -0.077 0.000 1.015 112 V CB -0.471 31.297 31.823 -0.091 0.000 0.642 112 V HN 0.338 nan 8.190 nan 0.000 0.446 113 I N 0.592 121.009 120.570 -0.255 0.000 2.163 113 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 113 I C 2.669 178.635 176.117 -0.251 0.000 1.085 113 I CA 1.630 62.625 61.300 -0.508 0.000 1.347 113 I CB -0.652 37.002 38.000 -0.577 0.000 1.044 113 I HN 0.280 nan 8.210 nan 0.000 0.408 114 A N 0.652 123.396 122.820 -0.127 0.000 1.902 114 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 114 A C 2.530 180.115 177.584 0.002 0.000 1.181 114 A CA 1.885 53.894 52.037 -0.047 0.000 0.623 114 A CB -0.829 18.148 19.000 -0.039 0.000 0.818 114 A HN 0.438 nan 8.150 nan 0.000 0.443 115 A N -1.613 121.217 122.820 0.016 0.000 1.898 115 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 115 A C 2.132 179.808 177.584 0.153 0.000 1.181 115 A CA 1.564 53.634 52.037 0.056 0.000 0.620 115 A CB -0.939 18.092 19.000 0.052 0.000 0.819 115 A HN 0.728 nan 8.150 nan 0.000 0.442 116 H N 0.260 119.392 119.070 0.103 0.000 2.387 116 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 116 H C 2.179 177.745 175.328 0.397 0.000 1.090 116 H CA 2.104 58.321 56.048 0.280 0.000 1.332 116 H CB 0.164 29.993 29.762 0.112 0.000 1.386 116 H HN 0.610 nan 8.280 nan 0.000 0.516 117 T N -3.049 111.654 114.554 0.249 0.000 3.067 117 T HA 0.082 4.432 4.350 -0.000 0.000 0.257 117 T C 2.139 176.930 174.700 0.152 0.000 1.105 117 T CA 0.582 62.830 62.100 0.247 0.000 1.104 117 T CB -0.133 68.855 68.868 0.200 0.000 0.925 117 T HN 0.297 nan 8.240 nan 0.000 0.498 118 G N 1.092 109.948 108.800 0.093 0.000 2.430 118 G HA2 0.168 4.128 3.960 -0.000 0.000 0.216 118 G HA3 0.168 4.128 3.960 -0.000 0.000 0.216 118 G C 0.505 175.406 174.900 0.000 0.000 1.146 118 G CA 0.339 45.460 45.100 0.035 0.000 0.793 118 G HN 0.530 nan 8.290 nan 0.000 0.537 119 T N 2.266 116.807 114.554 -0.023 0.000 2.792 119 T HA 0.511 4.861 4.350 -0.000 0.000 0.280 119 T C -2.759 171.877 174.700 -0.106 0.000 0.990 119 T CA -1.079 60.954 62.100 -0.111 0.000 0.960 119 T CB 2.641 71.382 68.868 -0.210 0.000 0.939 119 T HN -0.126 nan 8.240 nan 0.000 0.439 120 P HA 0.274 nan 4.420 nan 0.000 0.272 120 P C -1.049 176.379 177.300 0.212 0.000 1.223 120 P CA -0.458 62.740 63.100 0.164 0.000 0.784 120 P CB 0.532 32.332 31.700 0.166 0.000 0.923 121 W N 1.199 122.666 121.300 0.277 0.000 2.639 121 W HA 0.571 5.231 4.660 -0.000 0.000 0.347 121 W C 0.542 177.020 176.519 -0.067 0.000 1.067 121 W CA -0.484 56.963 57.345 0.171 0.000 1.218 121 W CB 1.189 30.732 29.460 0.139 0.000 1.393 121 W HN 0.171 nan 8.180 nan 0.000 0.557 122 R N 1.639 122.021 120.500 -0.196 0.000 2.460 122 R HA 0.557 4.897 4.340 -0.000 0.000 0.303 122 R C -0.984 175.160 176.300 -0.261 0.000 0.968 122 R CA -0.767 54.892 56.100 -0.735 0.000 0.889 122 R CB 1.651 31.145 30.300 -1.343 0.000 1.123 122 R HN 0.497 nan 8.270 nan 0.000 0.455 123 V N 6.120 125.880 119.914 -0.257 0.000 2.415 123 V HA 0.281 4.401 4.120 -0.000 0.000 0.267 123 V C 0.813 176.847 176.094 -0.101 0.000 1.042 123 V CA 0.714 62.932 62.300 -0.136 0.000 1.000 123 V CB 0.574 32.327 31.823 -0.117 0.000 1.015 123 V HN 0.994 nan 8.190 nan 0.000 0.478 124 G N 6.450 115.222 108.800 -0.046 0.000 2.424 124 G HA2 0.142 4.102 3.960 -0.000 0.000 0.214 124 G HA3 0.142 4.102 3.960 -0.000 0.000 0.214 124 G C 0.216 175.227 174.900 0.184 0.000 1.202 124 G CA 1.092 46.244 45.100 0.087 0.000 0.793 124 G HN 1.024 nan 8.290 nan 0.000 0.534 125 F N -2.523 117.471 119.950 0.073 0.000 2.741 125 F HA 0.707 5.234 4.527 -0.000 0.000 0.313 125 F C -0.950 174.924 175.800 0.123 0.000 1.153 125 F CA -2.261 55.766 58.000 0.046 0.000 0.931 125 F CB 0.492 39.477 39.000 -0.025 0.000 1.335 125 F HN -0.031 nan 8.300 nan 0.000 0.460 126 C N 0.671 120.143 119.300 0.287 0.000 2.399 126 C HA 1.040 5.500 4.460 -0.000 0.000 0.348 126 C C 0.638 175.862 174.990 0.390 0.000 1.183 126 C CA 0.371 59.557 59.018 0.280 0.000 2.023 126 C CB 0.787 28.625 27.740 0.165 0.000 2.361 126 C HN 1.316 nan 8.230 nan 0.000 0.521 127 G N -0.301 108.763 108.800 0.440 0.000 2.348 127 G HA2 0.473 4.432 3.960 -0.000 0.000 0.296 127 G HA3 0.473 4.432 3.960 -0.000 0.000 0.296 127 G C -0.244 174.875 174.900 0.364 0.000 1.258 127 G CA 0.399 45.721 45.100 0.369 0.000 0.868 127 G HN 1.133 nan 8.290 nan 0.000 0.488 128 F N -0.954 119.010 119.950 0.023 0.000 2.571 128 F HA -0.170 4.357 4.527 -0.000 0.000 0.671 128 F C 0.480 176.171 175.800 -0.182 0.000 0.488 128 F CA 3.366 61.248 58.000 -0.196 0.000 0.731 128 F CB -1.047 37.553 39.000 -0.665 0.000 1.619 128 F HN 2.164 nan 8.300 nan 0.000 0.262 129 A N -1.226 121.520 122.820 -0.124 0.000 2.608 129 A HA 0.679 4.999 4.320 -0.000 0.000 0.292 129 A C -2.895 174.610 177.584 -0.131 0.000 1.066 129 A CA -0.712 51.203 52.037 -0.203 0.000 0.676 129 A CB 0.854 19.745 19.000 -0.182 0.000 1.277 129 A HN -0.026 nan 8.150 nan 0.000 0.413 130 P HA 0.351 nan 4.420 nan 0.000 0.262 130 P C 0.998 177.958 177.300 -0.566 0.000 1.199 130 P CA 2.152 64.843 63.100 -0.681 0.000 0.763 130 P CB 0.600 31.518 31.700 -1.303 0.000 0.790 131 G N 2.698 111.379 108.800 -0.199 0.000 2.176 131 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 131 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 131 G C -0.048 174.877 174.900 0.041 0.000 0.979 131 G CA -0.544 44.618 45.100 0.102 0.000 0.641 131 G HN 0.522 nan 8.290 nan 0.000 0.530 132 F N 2.462 122.365 119.950 -0.079 0.000 2.438 132 F HA 0.632 5.159 4.527 -0.000 0.000 0.360 132 F C 0.498 176.208 175.800 -0.150 0.000 1.118 132 F CA -0.221 57.686 58.000 -0.156 0.000 1.164 132 F CB 0.593 39.504 39.000 -0.148 0.000 1.131 132 F HN 0.430 nan 8.300 nan 0.000 0.527 133 A N 6.200 128.633 122.820 -0.644 0.000 2.304 133 A HA 0.482 4.802 4.320 -0.000 0.000 0.323 133 A C -1.711 175.515 177.584 -0.597 0.000 1.195 133 A CA -0.491 51.310 52.037 -0.393 0.000 0.826 133 A CB 0.169 19.016 19.000 -0.256 0.000 1.184 133 A HN 0.688 nan 8.150 nan 0.000 0.496 134 Y N 2.585 122.572 120.300 -0.521 0.000 2.452 134 Y HA 0.368 4.918 4.550 -0.000 0.000 0.348 134 Y C 0.209 175.927 175.900 -0.303 0.000 0.985 134 Y CA 0.183 57.961 58.100 -0.538 0.000 1.214 134 Y CB 0.615 38.272 38.460 -1.339 0.000 1.136 134 Y HN 0.484 nan 8.280 nan 0.000 0.523 135 L N 5.513 126.772 121.223 0.060 0.000 2.312 135 L HA 0.687 5.027 4.340 -0.000 0.000 0.281 135 L C 0.008 177.198 176.870 0.533 0.000 1.070 135 L CA -1.011 53.949 54.840 0.200 0.000 0.805 135 L CB 0.735 42.850 42.059 0.093 0.000 1.174 135 L HN 0.394 nan 8.230 nan 0.000 0.434 136 V N -1.924 118.278 119.914 0.479 0.000 3.155 136 V HA 0.614 4.734 4.120 -0.000 0.000 0.313 136 V C -0.410 175.830 176.094 0.243 0.000 1.162 136 V CA -0.737 61.813 62.300 0.417 0.000 1.048 136 V CB 1.874 33.864 31.823 0.278 0.000 1.092 136 V HN 0.818 nan 8.190 nan 0.000 0.447 137 D N -0.302 120.135 120.400 0.061 0.000 3.041 137 D HA -0.117 4.523 4.640 -0.000 0.000 0.220 137 D C 0.552 176.669 176.300 -0.305 0.000 1.157 137 D CA 1.543 55.520 54.000 -0.038 0.000 0.876 137 D CB -1.419 39.465 40.800 0.139 0.000 1.107 137 D HN 1.306 nan 8.370 nan 0.000 0.422 138 G N -0.323 107.921 108.800 -0.928 0.000 2.510 138 G HA2 0.291 4.251 3.960 -0.000 0.000 0.280 138 G HA3 0.291 4.251 3.960 -0.000 0.000 0.280 138 G C -0.279 174.085 174.900 -0.894 0.000 1.386 138 G CA -0.310 43.711 45.100 -1.798 0.000 1.047 138 G HN 0.083 nan 8.290 nan 0.000 0.527 139 D N 0.331 120.348 120.400 -0.639 0.000 2.412 139 D HA 0.212 4.852 4.640 -0.000 0.000 0.257 139 D C 1.491 177.711 176.300 -0.133 0.000 1.217 139 D CA 0.350 54.207 54.000 -0.239 0.000 0.897 139 D CB 1.265 42.014 40.800 -0.085 0.000 1.132 139 D HN 0.294 nan 8.370 nan 0.000 0.493 140 A N 4.982 127.735 122.820 -0.111 0.000 2.070 140 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 140 A C 2.096 179.669 177.584 -0.018 0.000 1.159 140 A CA 0.994 52.996 52.037 -0.058 0.000 0.656 140 A CB -0.053 18.911 19.000 -0.060 0.000 0.800 140 A HN 0.581 nan 8.150 nan 0.000 0.453 141 R N -0.575 119.917 120.500 -0.013 0.000 2.152 141 R HA 0.031 4.371 4.340 -0.000 0.000 0.232 141 R C 1.578 177.892 176.300 0.024 0.000 1.117 141 R CA 0.965 57.066 56.100 0.001 0.000 0.981 141 R CB -0.424 29.875 30.300 -0.003 0.000 0.870 141 R HN 0.554 nan 8.270 nan 0.000 0.451 142 L N 0.703 121.964 121.223 0.063 0.000 2.465 142 L HA -0.055 4.285 4.340 -0.000 0.000 0.224 142 L C 0.384 177.299 176.870 0.075 0.000 1.145 142 L CA 0.326 55.228 54.840 0.104 0.000 0.834 142 L CB -0.268 41.936 42.059 0.241 0.000 0.944 142 L HN 0.194 nan 8.230 nan 0.000 0.451 143 Q N 0.921 120.748 119.800 0.044 0.000 2.275 143 Q HA 0.070 4.410 4.340 -0.000 0.000 0.293 143 Q C -0.619 175.375 176.000 -0.010 0.000 1.129 143 Q CA 0.256 56.063 55.803 0.006 0.000 0.971 143 Q CB 0.975 29.703 28.738 -0.016 0.000 1.098 143 Q HN 0.038 nan 8.270 nan 0.000 0.386 144 V N 5.753 125.650 119.914 -0.028 0.000 2.789 144 V HA 0.525 4.645 4.120 -0.000 0.000 0.311 144 V C -2.254 173.809 176.094 -0.053 0.000 1.073 144 V CA -2.189 60.093 62.300 -0.031 0.000 0.921 144 V CB 2.470 34.279 31.823 -0.024 0.000 1.009 144 V HN 0.667 nan 8.190 nan 0.000 0.426 145 P HA 0.294 nan 4.420 nan 0.000 0.274 145 P C -0.501 176.776 177.300 -0.038 0.000 1.246 145 P CA -0.449 62.632 63.100 -0.030 0.000 0.795 145 P CB 0.771 32.468 31.700 -0.005 0.000 1.006 146 R N 0.449 120.931 120.500 -0.030 0.000 2.827 146 R HA 0.128 4.468 4.340 -0.000 0.000 0.269 146 R C 0.943 177.266 176.300 0.039 0.000 1.048 146 R CA -0.146 55.955 56.100 0.001 0.000 1.173 146 R CB 0.273 30.607 30.300 0.057 0.000 1.070 146 R HN 0.461 nan 8.270 nan 0.000 0.498 147 R N 0.662 121.204 120.500 0.071 0.000 2.643 147 R HA 0.022 4.362 4.340 -0.000 0.000 0.270 147 R C 1.141 177.476 176.300 0.059 0.000 1.061 147 R CA 0.214 56.351 56.100 0.063 0.000 1.107 147 R CB 0.551 30.894 30.300 0.072 0.000 0.999 147 R HN 0.745 nan 8.270 nan 0.000 0.460 148 A N 2.748 125.595 122.820 0.045 0.000 1.873 148 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 148 A C 0.636 178.247 177.584 0.046 0.000 1.193 148 A CA 1.432 53.493 52.037 0.040 0.000 0.629 148 A CB -0.116 18.902 19.000 0.031 0.000 0.826 148 A HN 0.759 nan 8.150 nan 0.000 0.447 149 E N -0.599 119.628 120.200 0.044 0.000 2.222 149 E HA 0.458 4.808 4.350 -0.000 0.000 0.267 149 E C -2.776 173.855 176.600 0.051 0.000 0.884 149 E CA -2.447 53.980 56.400 0.044 0.000 0.764 149 E CB 1.710 31.429 29.700 0.032 0.000 1.169 149 E HN 0.154 nan 8.360 nan 0.000 0.413 150 P HA 0.115 nan 4.420 nan 0.000 0.272 150 P C -0.731 176.589 177.300 0.033 0.000 1.223 150 P CA -0.150 62.987 63.100 0.062 0.000 0.784 150 P CB 0.601 32.346 31.700 0.075 0.000 0.923 151 R N 0.366 120.875 120.500 0.015 0.000 2.539 151 R HA 0.183 4.523 4.340 -0.000 0.000 0.275 151 R C 1.399 177.688 176.300 -0.017 0.000 1.077 151 R CA -0.104 55.988 56.100 -0.012 0.000 1.097 151 R CB 0.230 30.504 30.300 -0.044 0.000 1.018 151 R HN 0.455 nan 8.270 nan 0.000 0.483 152 T N -0.007 114.535 114.554 -0.019 0.000 2.857 152 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 152 T C 0.540 175.220 174.700 -0.033 0.000 1.048 152 T CA 1.310 63.399 62.100 -0.018 0.000 1.139 152 T CB 0.095 68.954 68.868 -0.015 0.000 0.874 152 T HN 0.510 nan 8.240 nan 0.000 0.455 153 S N 0.917 116.586 115.700 -0.052 0.000 2.677 153 S HA 0.556 5.026 4.470 -0.000 0.000 0.283 153 S C -0.984 173.548 174.600 -0.113 0.000 1.159 153 S CA -0.892 57.265 58.200 -0.072 0.000 1.001 153 S CB 1.342 64.510 63.200 -0.054 0.000 1.032 153 S HN 0.260 nan 8.310 nan 0.000 0.487 154 V N 3.312 123.117 119.914 -0.183 0.000 2.513 154 V HA 0.862 4.981 4.120 -0.000 0.000 0.299 154 V C -2.636 173.338 176.094 -0.200 0.000 1.035 154 V CA -2.416 59.724 62.300 -0.267 0.000 0.889 154 V CB 1.343 32.832 31.823 -0.556 0.000 0.988 154 V HN 0.730 nan 8.190 nan 0.000 0.440 155 P HA 0.271 nan 4.420 nan 0.000 0.272 155 P C -0.079 177.200 177.300 -0.036 0.000 1.230 155 P CA 0.056 63.105 63.100 -0.085 0.000 0.788 155 P CB 0.843 32.485 31.700 -0.096 0.000 0.949 156 A N 1.273 124.096 122.820 0.005 0.000 2.520 156 A HA 0.433 4.753 4.320 -0.000 0.000 0.245 156 A C 1.436 179.068 177.584 0.081 0.000 1.072 156 A CA 0.686 52.760 52.037 0.062 0.000 0.761 156 A CB -1.466 17.567 19.000 0.055 0.000 1.004 156 A HN 0.901 nan 8.150 nan 0.000 0.499 157 G N 0.777 109.650 108.800 0.122 0.000 2.157 157 G HA2 0.155 4.115 3.960 -0.000 0.000 0.248 157 G HA3 0.155 4.115 3.960 -0.000 0.000 0.248 157 G C 0.558 175.538 174.900 0.134 0.000 0.979 157 G CA 0.295 45.469 45.100 0.124 0.000 0.650 157 G HN 2.229 nan 8.290 nan 0.000 0.529 158 A N 0.151 123.057 122.820 0.144 0.000 2.522 158 A HA 0.554 4.874 4.320 -0.000 0.000 0.256 158 A C 0.659 178.337 177.584 0.156 0.000 1.086 158 A CA 0.611 52.728 52.037 0.133 0.000 0.763 158 A CB 0.565 19.601 19.000 0.059 0.000 1.024 158 A HN 1.186 nan 8.150 nan 0.000 0.502 159 V N 2.750 122.683 119.914 0.031 0.000 2.383 159 V HA 0.604 4.724 4.120 -0.000 0.000 0.275 159 V C 0.657 176.717 176.094 -0.058 0.000 1.036 159 V CA 0.491 62.738 62.300 -0.088 0.000 0.889 159 V CB 0.513 32.177 31.823 -0.265 0.000 0.985 159 V HN 1.208 nan 8.190 nan 0.000 0.459 160 A N 5.654 128.480 122.820 0.011 0.000 2.532 160 A HA 0.996 5.316 4.320 -0.000 0.000 0.290 160 A C -1.331 176.325 177.584 0.121 0.000 1.143 160 A CA -0.699 51.433 52.037 0.158 0.000 0.728 160 A CB 1.710 21.003 19.000 0.488 0.000 1.317 160 A HN 0.683 nan 8.150 nan 0.000 0.414 161 L N -0.418 120.853 121.223 0.079 0.000 2.388 161 L HA 0.844 5.184 4.340 -0.000 0.000 0.264 161 L C -0.265 176.382 176.870 -0.372 0.000 0.998 161 L CA -0.587 54.174 54.840 -0.131 0.000 0.817 161 L CB 2.383 44.392 42.059 -0.084 0.000 1.338 161 L HN 1.093 nan 8.230 nan 0.000 0.414 162 A N 1.581 123.998 122.820 -0.672 0.000 2.518 162 A HA 0.661 4.981 4.320 -0.000 0.000 0.295 162 A C 0.041 177.386 177.584 -0.399 0.000 1.052 162 A CA 0.150 51.748 52.037 -0.731 0.000 0.824 162 A CB 0.992 19.027 19.000 -1.608 0.000 1.325 162 A HN 1.143 nan 8.150 nan 0.000 0.394 163 G N 2.490 111.165 108.800 -0.207 0.000 2.622 163 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.307 163 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.307 163 G C 0.833 175.625 174.900 -0.181 0.000 1.226 163 G CA 1.321 46.334 45.100 -0.144 0.000 0.997 163 G HN 1.942 nan 8.290 nan 0.000 0.551 164 E N 0.300 120.285 120.200 -0.358 0.000 2.489 164 E HA 0.346 4.696 4.350 -0.000 0.000 0.193 164 E C 0.171 176.619 176.600 -0.253 0.000 1.057 164 E CA -0.012 56.182 56.400 -0.343 0.000 0.866 164 E CB -0.014 29.414 29.700 -0.453 0.000 0.916 164 E HN 0.376 nan 8.360 nan 0.000 0.500 165 F N 0.773 120.764 119.950 0.068 0.000 2.483 165 F HA 0.519 5.046 4.527 -0.000 0.000 0.329 165 F C 0.370 176.069 175.800 -0.168 0.000 1.064 165 F CA -1.244 56.790 58.000 0.057 0.000 0.986 165 F CB 1.884 40.935 39.000 0.085 0.000 1.218 165 F HN -0.184 nan 8.300 nan 0.000 0.484 166 S N -0.426 115.241 115.700 -0.054 0.000 2.599 166 S HA 0.928 5.398 4.470 -0.000 0.000 0.294 166 S C -0.625 173.961 174.600 -0.024 0.000 1.094 166 S CA -0.277 57.733 58.200 -0.317 0.000 0.931 166 S CB 1.717 64.167 63.200 -1.250 0.000 1.093 166 S HN 1.135 nan 8.310 nan 0.000 0.488 167 G N 0.644 109.433 108.800 -0.018 0.000 2.632 167 G HA2 0.527 4.487 3.960 -0.000 0.000 0.292 167 G HA3 0.527 4.487 3.960 -0.000 0.000 0.292 167 G C -2.058 172.595 174.900 -0.412 0.000 1.465 167 G CA -0.416 44.442 45.100 -0.402 0.000 0.824 167 G HN 0.839 nan 8.290 nan 0.000 0.509 168 V N 1.112 120.686 119.914 -0.567 0.000 2.409 168 V HA 0.335 4.455 4.120 -0.000 0.000 0.291 168 V C -0.806 175.096 176.094 -0.319 0.000 1.020 168 V CA -0.854 61.284 62.300 -0.271 0.000 0.848 168 V CB 0.992 32.767 31.823 -0.080 0.000 0.990 168 V HN 0.625 nan 8.190 nan 0.000 0.430 169 Y N 7.663 127.937 120.300 -0.042 0.000 2.605 169 Y HA 0.135 4.685 4.550 -0.000 0.000 0.336 169 Y C -0.934 175.023 175.900 0.096 0.000 1.111 169 Y CA -1.320 56.859 58.100 0.132 0.000 1.422 169 Y CB 0.714 39.216 38.460 0.071 0.000 1.193 169 Y HN 0.512 nan 8.280 nan 0.000 0.526 170 P HA -0.088 nan 4.420 nan 0.000 0.219 170 P C -0.031 177.366 177.300 0.161 0.000 1.150 170 P CA 1.363 64.565 63.100 0.170 0.000 0.814 170 P CB 0.663 32.455 31.700 0.152 0.000 0.787 171 R N -0.900 119.703 120.500 0.171 0.000 2.888 171 R HA 0.324 4.663 4.340 -0.000 0.000 0.264 171 R C 0.011 176.374 176.300 0.105 0.000 1.045 171 R CA -1.046 55.121 56.100 0.113 0.000 0.962 171 R CB 0.117 30.461 30.300 0.073 0.000 1.210 171 R HN 0.037 nan 8.270 nan 0.000 0.479 172 Q N 1.600 121.428 119.800 0.047 0.000 2.274 172 Q HA 0.176 4.515 4.340 -0.000 0.000 0.280 172 Q C -0.673 175.334 176.000 0.011 0.000 1.047 172 Q CA 0.564 56.371 55.803 0.007 0.000 0.907 172 Q CB 0.503 29.234 28.738 -0.011 0.000 1.171 172 Q HN 0.727 nan 8.270 nan 0.000 0.381 173 S N 3.732 119.428 115.700 -0.006 0.000 2.611 173 S HA 0.635 5.105 4.470 -0.000 0.000 0.268 173 S C -3.040 171.555 174.600 -0.009 0.000 1.156 173 S CA -1.269 56.943 58.200 0.020 0.000 0.817 173 S CB 1.787 65.052 63.200 0.109 0.000 1.122 173 S HN 0.505 nan 8.310 nan 0.000 0.466 174 P HA 0.530 nan 4.420 nan 0.000 0.271 174 P C -0.151 177.199 177.300 0.084 0.000 1.218 174 P CA 0.141 63.256 63.100 0.026 0.000 0.780 174 P CB 0.690 32.416 31.700 0.044 0.000 0.901 175 G N -0.093 108.696 108.800 -0.019 0.000 2.768 175 G HA2 0.478 4.438 3.960 -0.000 0.000 0.297 175 G HA3 0.478 4.438 3.960 -0.000 0.000 0.297 175 G C 0.104 175.034 174.900 0.050 0.000 1.430 175 G CA -0.486 44.600 45.100 -0.023 0.000 1.030 175 G HN 0.482 nan 8.290 nan 0.000 0.553 176 G N -0.255 108.646 108.800 0.169 0.000 3.233 176 G HA2 0.308 4.268 3.960 -0.000 0.000 0.234 176 G HA3 0.308 4.268 3.960 -0.000 0.000 0.234 176 G C 0.001 175.121 174.900 0.366 0.000 1.137 176 G CA -0.386 44.850 45.100 0.227 0.000 0.763 176 G HN 0.384 nan 8.290 nan 0.000 0.549 177 W N 0.256 121.606 121.300 0.083 0.000 2.215 177 W HA 0.582 5.242 4.660 -0.000 0.000 0.342 177 W C 0.268 176.827 176.519 0.067 0.000 1.237 177 W CA -1.281 56.120 57.345 0.093 0.000 1.283 177 W CB 0.577 30.120 29.460 0.138 0.000 1.131 177 W HN -0.121 nan 8.180 nan 0.000 0.606 178 Q N 1.515 121.443 119.800 0.214 0.000 2.323 178 Q HA 0.301 4.641 4.340 -0.000 0.000 0.257 178 Q C -0.691 175.380 176.000 0.120 0.000 1.022 178 Q CA 0.142 56.011 55.803 0.110 0.000 0.919 178 Q CB 0.053 28.810 28.738 0.032 0.000 1.220 178 Q HN 0.271 nan 8.270 nan 0.000 0.427 179 L N 5.885 127.164 121.223 0.094 0.000 2.315 179 L HA 0.248 4.588 4.340 -0.000 0.000 0.283 179 L C 1.047 177.939 176.870 0.036 0.000 1.089 179 L CA -0.124 54.757 54.840 0.068 0.000 0.833 179 L CB 0.175 42.256 42.059 0.037 0.000 1.170 179 L HN 0.748 nan 8.230 nan 0.000 0.442 180 I N -0.959 119.612 120.570 0.001 0.000 4.070 180 I HA 0.577 4.747 4.170 -0.000 0.000 0.328 180 I C 0.771 176.915 176.117 0.045 0.000 1.298 180 I CA 0.053 61.365 61.300 0.019 0.000 1.173 180 I CB 0.594 38.574 38.000 -0.033 0.000 1.051 180 I HN 0.630 nan 8.210 nan 0.000 0.409 181 G N 1.079 109.846 108.800 -0.054 0.000 2.348 181 G HA2 0.346 4.306 3.960 -0.000 0.000 0.296 181 G HA3 0.346 4.306 3.960 -0.000 0.000 0.296 181 G C -1.745 173.125 174.900 -0.051 0.000 1.258 181 G CA -0.176 44.850 45.100 -0.123 0.000 0.868 181 G HN 0.548 nan 8.290 nan 0.000 0.488 182 H N -1.360 117.592 119.070 -0.196 0.000 3.046 182 H HA 0.789 5.345 4.556 -0.000 0.000 0.361 182 H C -1.815 173.451 175.328 -0.102 0.000 1.235 182 H CA -0.117 55.864 56.048 -0.111 0.000 1.146 182 H CB 1.721 31.447 29.762 -0.059 0.000 1.859 182 H HN 0.743 nan 8.280 nan 0.000 0.548 183 T N 0.295 114.825 114.554 -0.040 0.000 2.908 183 T HA 0.219 4.569 4.350 -0.000 0.000 0.290 183 T C -0.147 174.595 174.700 0.069 0.000 1.034 183 T CA -0.497 61.571 62.100 -0.053 0.000 1.010 183 T CB 1.240 70.110 68.868 0.004 0.000 1.068 183 T HN 0.643 nan 8.240 nan 0.000 0.481 184 D N 1.648 122.073 120.400 0.041 0.000 2.369 184 D HA 0.281 4.921 4.640 -0.000 0.000 0.211 184 D C 0.701 177.027 176.300 0.044 0.000 1.077 184 D CA 0.009 54.049 54.000 0.067 0.000 0.842 184 D CB 0.397 41.233 40.800 0.059 0.000 0.947 184 D HN 0.668 nan 8.370 nan 0.000 0.509 185 A N 0.867 123.708 122.820 0.034 0.000 2.462 185 A HA 0.307 4.627 4.320 -0.000 0.000 0.243 185 A C 0.797 178.401 177.584 0.034 0.000 1.076 185 A CA -0.161 51.891 52.037 0.025 0.000 0.773 185 A CB 0.577 19.587 19.000 0.017 0.000 1.010 185 A HN -0.040 nan 8.150 nan 0.000 0.493 189 D N 4.869 124.904 120.400 -0.609 0.000 2.616 189 D HA 0.256 4.896 4.640 -0.000 0.000 0.238 189 D C -0.029 175.935 176.300 -0.561 0.000 1.354 189 D CA -0.267 53.496 54.000 -0.394 0.000 0.970 189 D CB 2.260 42.949 40.800 -0.185 0.000 1.369 189 D HN 0.349 nan 8.370 nan 0.000 0.585 190 V N 4.140 123.801 119.914 -0.421 0.000 2.720 190 V HA -0.173 3.947 4.120 -0.000 0.000 0.256 190 V C 1.407 177.405 176.094 -0.161 0.000 1.082 190 V CA 1.834 63.972 62.300 -0.270 0.000 1.101 190 V CB -0.418 31.380 31.823 -0.040 0.000 0.693 190 V HN 0.532 nan 8.190 nan 0.000 0.479 191 N N -1.110 117.511 118.700 -0.132 0.000 2.353 191 N HA 0.076 4.816 4.740 -0.000 0.000 0.185 191 N C 0.907 176.364 175.510 -0.088 0.000 1.098 191 N CA -0.184 52.816 53.050 -0.084 0.000 0.872 191 N CB 0.201 38.655 38.487 -0.055 0.000 0.970 191 N HN 0.343 nan 8.380 nan 0.000 0.467 192 R N 1.172 121.597 120.500 -0.125 0.000 2.539 192 R HA 0.044 4.384 4.340 -0.000 0.000 0.275 192 R C 0.243 176.484 176.300 -0.097 0.000 1.077 192 R CA -0.185 55.851 56.100 -0.107 0.000 1.097 192 R CB 0.571 30.791 30.300 -0.134 0.000 1.018 192 R HN 0.091 nan 8.270 nan 0.000 0.483 193 D N 2.691 123.052 120.400 -0.065 0.000 2.149 193 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 193 D C -0.201 176.069 176.300 -0.050 0.000 0.990 193 D CA 1.673 55.644 54.000 -0.048 0.000 0.839 193 D CB 0.276 41.056 40.800 -0.033 0.000 0.948 193 D HN 0.383 nan 8.370 nan 0.000 0.460 194 K N 0.621 120.985 120.400 -0.060 0.000 2.419 194 K HA 0.186 4.506 4.320 -0.000 0.000 0.244 194 K C -1.898 174.639 176.600 -0.104 0.000 1.045 194 K CA -1.584 54.671 56.287 -0.054 0.000 1.004 194 K CB 2.410 34.892 32.500 -0.031 0.000 1.376 194 K HN -0.193 nan 8.250 nan 0.000 0.460 195 P HA -0.221 nan 4.420 nan 0.000 0.214 195 P C -0.117 176.953 177.300 -0.383 0.000 1.163 195 P CA 1.004 63.870 63.100 -0.390 0.000 0.889 195 P CB 0.255 31.707 31.700 -0.413 0.000 0.790 196 A N -0.910 121.895 122.820 -0.026 0.000 2.320 196 A HA 0.238 4.558 4.320 -0.000 0.000 0.287 196 A C 1.042 178.654 177.584 0.047 0.000 1.181 196 A CA -0.417 51.724 52.037 0.173 0.000 0.831 196 A CB -0.142 19.023 19.000 0.273 0.000 1.102 196 A HN 0.084 nan 8.150 nan 0.000 0.513 197 L N 3.129 124.374 121.223 0.035 0.000 2.083 197 L HA 0.074 4.414 4.340 -0.000 0.000 0.209 197 L C 0.444 177.309 176.870 -0.010 0.000 1.083 197 L CA 1.717 56.556 54.840 -0.002 0.000 0.752 197 L CB -0.328 41.726 42.059 -0.008 0.000 0.899 197 L HN 0.634 nan 8.230 nan 0.000 0.433 198 L N 0.398 121.616 121.223 -0.008 0.000 2.280 198 L HA 0.375 4.715 4.340 -0.000 0.000 0.287 198 L C -0.374 176.489 176.870 -0.011 0.000 1.023 198 L CA -0.385 54.434 54.840 -0.034 0.000 0.819 198 L CB 1.193 43.203 42.059 -0.081 0.000 1.212 198 L HN -0.104 nan 8.230 nan 0.000 0.420 199 T N 3.046 117.593 114.554 -0.012 0.000 2.823 199 T HA 0.394 4.744 4.350 -0.000 0.000 0.279 199 T C -2.437 172.255 174.700 -0.013 0.000 0.998 199 T CA -1.433 60.669 62.100 0.004 0.000 0.994 199 T CB 1.761 70.635 68.868 0.009 0.000 0.960 199 T HN 0.288 nan 8.240 nan 0.000 0.448 200 P HA 0.345 nan 4.420 nan 0.000 0.261 200 P C 0.513 177.794 177.300 -0.031 0.000 1.173 200 P CA 1.046 64.145 63.100 -0.002 0.000 0.760 200 P CB 0.042 31.770 31.700 0.046 0.000 0.783 204 V N 2.466 122.488 119.914 0.180 0.000 2.555 204 V HA 0.600 4.720 4.120 -0.000 0.000 0.302 204 V C -0.506 175.579 176.094 -0.016 0.000 1.038 204 V CA -0.964 61.316 62.300 -0.034 0.000 0.887 204 V CB 1.696 33.365 31.823 -0.258 0.000 0.991 204 V HN 0.425 nan 8.190 nan 0.000 0.434 205 Q N 2.436 122.168 119.800 -0.113 0.000 2.316 205 Q HA 0.628 4.968 4.340 -0.000 0.000 0.264 205 Q C -1.592 174.303 176.000 -0.174 0.000 0.987 205 Q CA -0.261 55.517 55.803 -0.041 0.000 0.852 205 Q CB 1.531 30.282 28.738 0.022 0.000 1.287 205 Q HN 0.566 nan 8.270 nan 0.000 0.448 206 F N 2.014 122.047 119.950 0.140 0.000 2.399 206 F HA 0.550 5.077 4.527 -0.000 0.000 0.334 206 F C 0.306 176.211 175.800 0.175 0.000 1.097 206 F CA -0.482 57.608 58.000 0.150 0.000 1.076 206 F CB 1.405 40.519 39.000 0.188 0.000 1.162 206 F HN 0.386 nan 8.300 nan 0.000 0.495 207 R N 1.911 122.622 120.500 0.351 0.000 2.513 207 R HA 0.746 5.086 4.340 -0.000 0.000 0.301 207 R C -1.167 175.308 176.300 0.292 0.000 0.968 207 R CA -0.808 55.444 56.100 0.252 0.000 0.872 207 R CB 1.371 31.755 30.300 0.140 0.000 1.177 207 R HN 0.788 nan 8.270 nan 0.000 0.444 208 A N 3.241 126.252 122.820 0.317 0.000 2.409 208 A HA 0.320 4.639 4.320 -0.000 0.000 0.262 208 A C 0.764 178.452 177.584 0.174 0.000 1.113 208 A CA -0.278 51.967 52.037 0.346 0.000 0.790 208 A CB 0.613 19.791 19.000 0.297 0.000 1.046 208 A HN 0.752 nan 8.150 nan 0.000 0.496 209 V N 0.055 120.041 119.914 0.119 0.000 3.382 209 V HA 0.658 4.778 4.120 -0.000 0.000 0.296 209 V C 0.503 176.626 176.094 0.047 0.000 1.529 209 V CA 0.616 62.953 62.300 0.061 0.000 1.048 209 V CB -0.344 31.496 31.823 0.028 0.000 0.878 209 V HN 1.554 nan 8.190 nan 0.000 0.442 210 G N 0.000 108.840 108.800 0.067 0.000 5.446 210 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 210 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 210 G CA 0.000 45.138 45.100 0.063 0.000 0.502 210 G HN 0.000 nan 8.290 nan 0.000 0.925