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 2poh_1_E DATA FIRST_RESID 2 DATA SEQUENCE ADPSLNNPVV IQATRLDASI LPRNVFSKSY LLYVIAQGTD VGAIAGKANE DATA SEQUENCE AGQGAYDAQV KNDEQDVELA DHEARIKQLR IDVDDHESRI TANTKAITAL DATA SEQUENCE NVRVTTAEGE IASLQTNVSA LDGRVTTAEN NISALQADYV SKTATTSQSL DATA SEQUENCE ASPLNVTTSY SVGGKKVVGA RQTGWTAATG TANKGVFDAD LTFAVSDTYT DATA SEQUENCE QSEIQAIANA LITERRRTKA XEDALRAHGL ID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.646 177.584 0.103 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 2 A CB 0.000 18.876 19.000 -0.207 0.000 0.831 3 D N 3.729 124.208 120.400 0.131 0.000 2.338 3 D HA 0.369 5.009 4.640 -0.000 0.000 0.255 3 D C -1.338 175.107 176.300 0.240 0.000 1.237 3 D CA -1.480 52.606 54.000 0.144 0.000 0.883 3 D CB 1.350 42.206 40.800 0.093 0.000 1.087 3 D HN 0.165 nan 8.370 nan 0.000 0.485 4 P HA -0.094 nan 4.420 nan 0.000 0.217 4 P C 1.347 178.590 177.300 -0.096 0.000 1.150 4 P CA 0.723 63.832 63.100 0.014 0.000 0.832 4 P CB 0.237 31.938 31.700 0.003 0.000 0.787 5 S N 0.047 115.735 115.700 -0.021 0.000 2.400 5 S HA -0.210 4.260 4.470 -0.000 0.000 0.234 5 S C 1.845 176.422 174.600 -0.038 0.000 1.049 5 S CA 1.207 59.389 58.200 -0.029 0.000 1.039 5 S CB -1.458 61.741 63.200 -0.002 0.000 0.856 5 S HN 0.110 nan 8.310 nan 0.000 0.465 6 L N 1.425 122.650 121.223 0.003 0.000 2.129 6 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 6 L C 2.086 178.930 176.870 -0.044 0.000 1.087 6 L CA 1.209 56.065 54.840 0.027 0.000 0.757 6 L CB -0.290 41.856 42.059 0.146 0.000 0.896 6 L HN 0.266 nan 8.230 nan 0.000 0.434 7 N N -0.780 117.802 118.700 -0.196 0.000 2.254 7 N HA -0.054 4.686 4.740 -0.000 0.000 0.190 7 N C 0.221 175.618 175.510 -0.190 0.000 1.107 7 N CA -0.014 52.868 53.050 -0.281 0.000 0.869 7 N CB -0.050 37.995 38.487 -0.737 0.000 0.983 7 N HN 0.168 nan 8.380 nan 0.000 0.487 8 N N 1.591 120.207 118.700 -0.140 0.000 2.439 8 N HA 0.204 4.944 4.740 -0.000 0.000 0.243 8 N C -2.546 172.929 175.510 -0.059 0.000 1.088 8 N CA -1.473 51.522 53.050 -0.092 0.000 0.940 8 N CB 0.657 39.098 38.487 -0.076 0.000 1.180 8 N HN 0.035 nan 8.380 nan 0.000 0.505 9 P HA 0.052 nan 4.420 nan 0.000 0.272 9 P C -0.429 176.856 177.300 -0.026 0.000 1.230 9 P CA -0.436 62.644 63.100 -0.034 0.000 0.788 9 P CB 0.642 32.324 31.700 -0.030 0.000 0.949 10 V N 1.884 121.787 119.914 -0.019 0.000 2.614 10 V HA 0.121 4.241 4.120 -0.000 0.000 0.291 10 V C 0.401 176.487 176.094 -0.014 0.000 1.049 10 V CA -0.212 62.079 62.300 -0.015 0.000 1.038 10 V CB 1.213 33.029 31.823 -0.011 0.000 0.980 10 V HN 0.377 nan 8.190 nan 0.000 0.481 11 V N 5.721 125.627 119.914 -0.013 0.000 2.311 11 V HA 0.548 4.668 4.120 -0.000 0.000 0.275 11 V C 0.065 176.154 176.094 -0.009 0.000 1.022 11 V CA -0.779 61.514 62.300 -0.011 0.000 0.830 11 V CB 0.903 32.718 31.823 -0.012 0.000 1.012 11 V HN 0.748 nan 8.190 nan 0.000 0.452 12 I N 2.841 123.406 120.570 -0.009 0.000 2.692 12 I HA 0.258 4.427 4.170 -0.000 0.000 0.284 12 I C 0.971 177.085 176.117 -0.006 0.000 1.159 12 I CA 0.034 61.329 61.300 -0.007 0.000 1.423 12 I CB 0.973 38.968 38.000 -0.009 0.000 1.380 12 I HN 0.792 nan 8.210 nan 0.000 0.580 13 Q N 4.973 124.771 119.800 -0.004 0.000 2.349 13 Q HA 0.272 4.611 4.340 -0.000 0.000 0.209 13 Q C 0.776 176.775 176.000 -0.002 0.000 0.920 13 Q CA 0.381 56.183 55.803 -0.003 0.000 0.901 13 Q CB 0.106 28.844 28.738 -0.001 0.000 1.021 13 Q HN 0.855 nan 8.270 nan 0.000 0.519 14 A N 1.765 124.584 122.820 -0.002 0.000 2.506 14 A HA 0.306 4.625 4.320 -0.000 0.000 0.320 14 A C 0.388 177.968 177.584 -0.007 0.000 1.424 14 A CA -0.021 52.015 52.037 -0.002 0.000 1.044 14 A CB 0.127 19.128 19.000 0.001 0.000 1.140 14 A HN 0.179 nan 8.150 nan 0.000 0.538 15 T N 0.550 115.100 114.554 -0.007 0.000 3.253 15 T HA 0.126 4.475 4.350 -0.000 0.000 0.299 15 T C 1.328 176.023 174.700 -0.010 0.000 0.927 15 T CA 0.248 62.342 62.100 -0.010 0.000 0.926 15 T CB -0.256 68.606 68.868 -0.010 0.000 1.183 15 T HN 0.571 nan 8.240 nan 0.000 0.557 16 R N 1.366 121.862 120.500 -0.007 0.000 2.060 16 R HA 0.407 4.746 4.340 -0.000 0.000 0.218 16 R C 1.407 177.701 176.300 -0.009 0.000 1.200 16 R CA 1.137 57.233 56.100 -0.007 0.000 0.935 16 R CB -0.836 29.462 30.300 -0.004 0.000 0.814 16 R HN 0.355 nan 8.270 nan 0.000 0.460 17 L N -1.807 119.411 121.223 -0.007 0.000 7.187 17 L HA -0.414 3.926 4.340 -0.000 0.000 0.053 17 L C 0.622 177.488 176.870 -0.008 0.000 1.569 17 L CA 2.469 57.304 54.840 -0.008 0.000 1.592 17 L CB -1.692 40.357 42.059 -0.016 0.000 2.792 17 L HN 0.882 nan 8.230 nan 0.000 1.114 18 D N -3.880 116.514 120.400 -0.010 0.000 5.148 18 D HA 0.477 5.117 4.640 -0.000 0.000 0.214 18 D C 0.288 176.584 176.300 -0.007 0.000 1.165 18 D CA 1.232 55.227 54.000 -0.008 0.000 0.983 18 D CB -1.159 nan 40.800 nan 0.000 0.971 18 D HN 1.943 nan 8.370 nan 0.000 0.617 19 A N -1.993 120.824 122.820 -0.004 0.000 1.626 19 A HA 0.540 4.859 4.320 -0.000 0.000 0.201 19 A C 1.780 179.362 177.584 -0.004 0.000 1.920 19 A CA 1.724 53.760 52.037 -0.002 0.000 1.499 19 A CB -0.453 18.546 19.000 -0.001 0.000 1.498 19 A HN 1.929 nan 8.150 nan 0.000 0.333 20 S N 0.773 116.469 115.700 -0.007 0.000 2.881 20 S HA 0.163 4.632 4.470 -0.000 0.000 0.228 20 S C 1.069 175.663 174.600 -0.011 0.000 0.965 20 S CA 1.010 59.204 58.200 -0.010 0.000 0.998 20 S CB -1.034 62.161 63.200 -0.008 0.000 0.795 20 S HN 1.148 nan 8.310 nan 0.000 0.518 21 I N -3.693 116.872 120.570 -0.009 0.000 4.592 21 I HA 0.500 4.669 4.170 -0.000 0.000 0.329 21 I C -0.066 176.046 176.117 -0.008 0.000 1.309 21 I CA -0.483 60.813 61.300 -0.007 0.000 1.243 21 I CB 0.170 38.171 38.000 0.000 0.000 1.241 21 I HN 0.062 nan 8.210 nan 0.000 0.434 22 L N 3.099 124.317 121.223 -0.008 0.000 2.417 22 L HA 0.463 4.802 4.340 -0.000 0.000 0.268 22 L C -1.927 174.890 176.870 -0.088 0.000 1.158 22 L CA -1.638 53.196 54.840 -0.011 0.000 0.819 22 L CB -0.106 41.970 42.059 0.028 0.000 1.112 22 L HN -0.062 nan 8.230 nan 0.000 0.458 23 P HA 0.100 nan 4.420 nan 0.000 0.267 23 P C -1.270 175.874 177.300 -0.262 0.000 1.200 23 P CA -0.051 62.873 63.100 -0.294 0.000 0.772 23 P CB 0.482 31.834 31.700 -0.580 0.000 0.855 24 R N 1.346 121.740 120.500 -0.178 0.000 2.732 24 R HA 0.473 4.813 4.340 -0.000 0.000 0.278 24 R C 0.120 176.351 176.300 -0.115 0.000 0.976 24 R CA -0.972 55.056 56.100 -0.121 0.000 0.963 24 R CB 0.363 30.621 30.300 -0.069 0.000 1.150 24 R HN 0.468 nan 8.270 nan 0.000 0.478 25 N N -0.124 118.532 118.700 -0.072 0.000 2.754 25 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 25 N C -0.380 175.100 175.510 -0.051 0.000 1.093 25 N CA 0.597 53.621 53.050 -0.043 0.000 0.699 25 N CB -0.023 38.443 38.487 -0.036 0.000 1.016 25 N HN 0.446 nan 8.380 nan 0.000 0.552 26 V N -0.638 119.227 119.914 -0.081 0.000 3.161 26 V HA 0.326 4.445 4.120 -0.000 0.000 0.228 26 V C -0.049 176.145 176.094 0.167 0.000 1.415 26 V CA 0.214 62.484 62.300 -0.050 0.000 1.285 26 V CB 0.223 31.909 31.823 -0.228 0.000 1.100 26 V HN 0.150 nan 8.190 nan 0.000 0.478 27 F N 2.178 122.172 119.950 0.074 0.000 2.380 27 F HA 0.647 5.173 4.527 -0.001 0.000 0.319 27 F C 1.073 176.927 175.800 0.091 0.000 1.113 27 F CA -0.738 57.334 58.000 0.121 0.000 1.056 27 F CB 0.951 40.054 39.000 0.172 0.000 1.289 27 F HN 0.231 nan 8.300 nan 0.000 0.515 28 S N 0.092 115.973 115.700 0.302 0.000 2.652 28 S HA 0.252 4.722 4.470 -0.000 0.000 0.270 28 S C 0.971 175.671 174.600 0.167 0.000 1.243 28 S CA -0.610 57.694 58.200 0.174 0.000 0.999 28 S CB 1.298 64.566 63.200 0.112 0.000 0.973 28 S HN 0.669 nan 8.310 nan 0.000 0.544 29 K N 1.110 121.576 120.400 0.110 0.000 2.211 29 K HA -0.051 4.268 4.320 -0.000 0.000 0.203 29 K C 1.929 178.582 176.600 0.089 0.000 1.050 29 K CA 1.572 57.914 56.287 0.091 0.000 0.945 29 K CB -0.602 31.935 32.500 0.062 0.000 0.732 29 K HN 0.566 nan 8.250 nan 0.000 0.451 30 S N 0.040 115.796 115.700 0.094 0.000 2.343 30 S HA -0.179 4.291 4.470 -0.000 0.000 0.219 30 S C 1.618 176.303 174.600 0.143 0.000 1.033 30 S CA 1.335 59.595 58.200 0.100 0.000 1.014 30 S CB -0.666 62.579 63.200 0.076 0.000 0.915 30 S HN 0.495 nan 8.310 nan 0.000 0.435 31 Y N 2.289 122.586 120.300 -0.006 0.000 2.352 31 Y HA 0.025 4.575 4.550 -0.000 0.000 0.292 31 Y C 1.745 177.670 175.900 0.042 0.000 1.136 31 Y CA 0.624 58.687 58.100 -0.061 0.000 1.227 31 Y CB -0.572 37.747 38.460 -0.236 0.000 0.991 31 Y HN 0.140 nan 8.280 nan 0.000 0.545 32 L N -1.208 119.985 121.223 -0.050 0.000 1.994 32 L HA -0.240 4.099 4.340 -0.000 0.000 0.208 32 L C 2.316 179.158 176.870 -0.047 0.000 1.071 32 L CA 0.884 55.690 54.840 -0.057 0.000 0.745 32 L CB -0.817 41.286 42.059 0.073 0.000 0.892 32 L HN 0.194 nan 8.230 nan 0.000 0.431 33 L N -1.012 120.222 121.223 0.018 0.000 2.042 33 L HA -0.280 4.059 4.340 -0.000 0.000 0.210 33 L C 2.429 179.316 176.870 0.027 0.000 1.076 33 L CA 1.812 56.667 54.840 0.025 0.000 0.749 33 L CB -1.006 41.082 42.059 0.049 0.000 0.893 33 L HN 0.195 nan 8.230 nan 0.000 0.432 34 Y N -0.202 120.057 120.300 -0.069 0.000 2.128 34 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 34 Y C 2.577 178.406 175.900 -0.119 0.000 1.154 34 Y CA 2.418 60.484 58.100 -0.057 0.000 1.149 34 Y CB -0.313 38.163 38.460 0.027 0.000 0.976 34 Y HN 0.094 nan 8.280 nan 0.000 0.505 35 V N -0.090 119.764 119.914 -0.100 0.000 2.407 35 V HA -0.243 3.876 4.120 -0.000 0.000 0.248 35 V C 2.065 178.077 176.094 -0.136 0.000 1.055 35 V CA 1.993 64.195 62.300 -0.162 0.000 1.049 35 V CB -0.778 30.891 31.823 -0.256 0.000 0.662 35 V HN 0.486 nan 8.190 nan 0.000 0.455 36 I N 1.496 122.001 120.570 -0.108 0.000 2.179 36 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 36 I C 2.899 178.955 176.117 -0.102 0.000 1.088 36 I CA 2.093 63.345 61.300 -0.080 0.000 1.357 36 I CB -1.588 36.382 38.000 -0.050 0.000 1.051 36 I HN 0.474 nan 8.210 nan 0.000 0.409 37 A N 0.145 122.882 122.820 -0.138 0.000 2.067 37 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 37 A C 2.303 179.761 177.584 -0.210 0.000 1.156 37 A CA 1.134 53.080 52.037 -0.152 0.000 0.683 37 A CB -0.460 18.456 19.000 -0.142 0.000 0.808 37 A HN 0.512 nan 8.150 nan 0.000 0.455 38 Q N -0.409 119.212 119.800 -0.298 0.000 2.137 38 Q HA 0.017 4.357 4.340 -0.000 0.000 0.198 38 Q C 1.931 177.845 176.000 -0.143 0.000 0.960 38 Q CA 1.470 57.106 55.803 -0.279 0.000 0.847 38 Q CB -0.522 28.001 28.738 -0.358 0.000 0.915 38 Q HN 0.474 nan 8.270 nan 0.000 0.448 39 G N -0.172 108.560 108.800 -0.113 0.000 2.422 39 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 39 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 39 G C 1.505 176.370 174.900 -0.059 0.000 1.146 39 G CA 1.413 46.472 45.100 -0.068 0.000 0.769 39 G HN 0.562 nan 8.290 nan 0.000 0.547 40 T N -0.833 113.681 114.554 -0.067 0.000 2.809 40 T HA -0.049 4.301 4.350 -0.000 0.000 0.260 40 T C 1.852 176.520 174.700 -0.053 0.000 1.039 40 T CA 1.395 63.464 62.100 -0.052 0.000 1.141 40 T CB -0.358 68.481 68.868 -0.050 0.000 0.869 40 T HN 0.096 nan 8.240 nan 0.000 0.437 41 D N 1.294 121.652 120.400 -0.069 0.000 2.157 41 D HA -0.106 4.534 4.640 -0.000 0.000 0.191 41 D C 2.236 178.507 176.300 -0.048 0.000 1.004 41 D CA 0.950 54.912 54.000 -0.063 0.000 0.854 41 D CB -0.739 40.007 40.800 -0.089 0.000 0.936 41 D HN 0.270 nan 8.370 nan 0.000 0.446 42 V N 0.470 120.353 119.914 -0.050 0.000 2.261 42 V HA -0.173 3.946 4.120 -0.000 0.000 0.246 42 V C 2.499 178.577 176.094 -0.026 0.000 1.047 42 V CA 2.157 64.435 62.300 -0.036 0.000 1.015 42 V CB -0.976 30.826 31.823 -0.035 0.000 0.642 42 V HN 0.309 nan 8.190 nan 0.000 0.446 43 G N -0.937 107.847 108.800 -0.027 0.000 2.448 43 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.219 43 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.219 43 G C 1.677 176.565 174.900 -0.020 0.000 1.127 43 G CA 1.006 46.094 45.100 -0.021 0.000 0.766 43 G HN 0.615 nan 8.290 nan 0.000 0.552 44 A N 0.824 123.630 122.820 -0.023 0.000 1.897 44 A HA 0.177 4.496 4.320 -0.000 0.000 0.215 44 A C 2.265 179.839 177.584 -0.017 0.000 1.181 44 A CA 0.907 52.931 52.037 -0.020 0.000 0.620 44 A CB -0.222 18.764 19.000 -0.024 0.000 0.821 44 A HN 0.358 nan 8.150 nan 0.000 0.443 45 I N -0.325 120.234 120.570 -0.018 0.000 2.830 45 I HA -0.126 4.044 4.170 -0.000 0.000 0.263 45 I C 2.555 178.666 176.117 -0.011 0.000 1.230 45 I CA 0.731 62.023 61.300 -0.014 0.000 1.480 45 I CB -0.167 37.824 38.000 -0.015 0.000 1.095 45 I HN 0.338 nan 8.210 nan 0.000 0.455 46 A N 0.887 123.700 122.820 -0.012 0.000 1.984 46 A HA 0.135 4.455 4.320 -0.000 0.000 0.214 46 A C 2.388 179.966 177.584 -0.009 0.000 1.173 46 A CA 1.171 53.202 52.037 -0.010 0.000 0.673 46 A CB -0.851 18.142 19.000 -0.011 0.000 0.830 46 A HN 0.395 nan 8.150 nan 0.000 0.453 47 G N 0.041 108.835 108.800 -0.010 0.000 2.395 47 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.214 47 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.214 47 G C 1.606 176.502 174.900 -0.005 0.000 1.177 47 G CA 1.209 46.304 45.100 -0.008 0.000 0.794 47 G HN 0.489 nan 8.290 nan 0.000 0.532 48 K N 1.009 121.406 120.400 -0.005 0.000 2.032 48 K HA 0.034 4.354 4.320 -0.000 0.000 0.209 48 K C 2.722 179.322 176.600 -0.001 0.000 1.048 48 K CA 1.651 57.936 56.287 -0.003 0.000 0.927 48 K CB -0.623 31.875 32.500 -0.004 0.000 0.712 48 K HN 0.174 nan 8.250 nan 0.000 0.441 49 A N 0.855 123.674 122.820 -0.002 0.000 1.873 49 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 49 A C 1.928 179.513 177.584 0.001 0.000 1.193 49 A CA 2.308 54.345 52.037 -0.000 0.000 0.629 49 A CB -1.109 17.890 19.000 -0.002 0.000 0.826 49 A HN 0.613 nan 8.150 nan 0.000 0.447 50 N N -0.474 118.225 118.700 -0.002 0.000 2.104 50 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 50 N C 1.727 177.239 175.510 0.002 0.000 1.024 50 N CA 1.353 54.401 53.050 -0.003 0.000 0.853 50 N CB -0.222 38.259 38.487 -0.009 0.000 1.008 50 N HN 0.608 nan 8.380 nan 0.000 0.424 51 E N 0.869 121.071 120.200 0.004 0.000 2.110 51 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 51 E C 2.079 178.689 176.600 0.016 0.000 0.988 51 E CA 0.833 57.239 56.400 0.009 0.000 0.804 51 E CB -0.111 29.592 29.700 0.006 0.000 0.745 51 E HN 0.409 nan 8.360 nan 0.000 0.458 52 A N 1.556 124.384 122.820 0.014 0.000 1.972 52 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 52 A C 2.366 179.967 177.584 0.028 0.000 1.169 52 A CA 1.696 53.743 52.037 0.018 0.000 0.635 52 A CB -1.004 18.003 19.000 0.013 0.000 0.810 52 A HN 0.341 nan 8.150 nan 0.000 0.446 53 G N -0.841 107.975 108.800 0.027 0.000 2.524 53 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.215 53 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.215 53 G C 1.581 176.525 174.900 0.073 0.000 1.239 53 G CA 1.083 46.206 45.100 0.039 0.000 0.798 53 G HN 0.581 nan 8.290 nan 0.000 0.557 54 Q N 0.200 120.036 119.800 0.060 0.000 2.197 54 Q HA -0.030 4.310 4.340 -0.000 0.000 0.207 54 Q C 2.556 178.628 176.000 0.121 0.000 0.984 54 Q CA 1.792 57.656 55.803 0.103 0.000 0.869 54 Q CB -0.631 28.140 28.738 0.055 0.000 0.906 54 Q HN 0.403 nan 8.270 nan 0.000 0.426 55 G N -0.243 108.599 108.800 0.070 0.000 2.422 55 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 55 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 55 G C 1.328 176.255 174.900 0.045 0.000 1.146 55 G CA 0.806 45.935 45.100 0.048 0.000 0.769 55 G HN 0.493 nan 8.290 nan 0.000 0.547 56 A N -0.576 122.280 122.820 0.059 0.000 1.984 56 A HA 0.231 4.551 4.320 -0.000 0.000 0.214 56 A C 2.072 179.690 177.584 0.056 0.000 1.173 56 A CA 1.217 53.280 52.037 0.045 0.000 0.673 56 A CB -0.482 18.544 19.000 0.043 0.000 0.830 56 A HN 0.401 nan 8.150 nan 0.000 0.453 57 Y N 1.648 121.945 120.300 -0.005 0.000 2.070 57 Y HA -0.273 4.277 4.550 -0.000 0.000 0.280 57 Y C 1.858 177.755 175.900 -0.005 0.000 1.148 57 Y CA 2.253 60.350 58.100 -0.005 0.000 1.125 57 Y CB -0.388 38.069 38.460 -0.004 0.000 0.975 57 Y HN 0.339 nan 8.280 nan 0.000 0.492 58 D N 0.400 120.796 120.400 -0.007 0.000 2.126 58 D HA -0.275 4.364 4.640 -0.000 0.000 0.190 58 D C 2.317 178.522 176.300 -0.158 0.000 1.001 58 D CA 1.873 55.815 54.000 -0.096 0.000 0.841 58 D CB -0.878 39.944 40.800 0.037 0.000 0.949 58 D HN 0.516 nan 8.370 nan 0.000 0.446 59 A N 0.840 123.606 122.820 -0.091 0.000 1.851 59 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 59 A C 2.143 179.655 177.584 -0.120 0.000 1.195 59 A CA 2.120 54.108 52.037 -0.081 0.000 0.622 59 A CB -0.898 18.076 19.000 -0.044 0.000 0.831 59 A HN 0.289 nan 8.150 nan 0.000 0.444 60 Q N -0.720 118.995 119.800 -0.141 0.000 2.112 60 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 60 Q C 2.146 178.021 176.000 -0.207 0.000 0.987 60 Q CA 1.815 57.528 55.803 -0.149 0.000 0.858 60 Q CB -0.631 28.029 28.738 -0.131 0.000 0.905 60 Q HN 0.665 nan 8.270 nan 0.000 0.420 61 V N 0.431 120.135 119.914 -0.350 0.000 2.515 61 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 61 V C 2.119 178.108 176.094 -0.175 0.000 1.058 61 V CA 2.004 64.119 62.300 -0.309 0.000 1.064 61 V CB -0.242 31.307 31.823 -0.456 0.000 0.675 61 V HN 0.164 nan 8.190 nan 0.000 0.461 62 K N 1.177 121.486 120.400 -0.152 0.000 2.057 62 K HA -0.147 4.172 4.320 -0.000 0.000 0.207 62 K C 1.888 178.437 176.600 -0.085 0.000 1.049 62 K CA 2.107 58.336 56.287 -0.097 0.000 0.931 62 K CB -0.524 31.931 32.500 -0.075 0.000 0.714 62 K HN 0.552 nan 8.250 nan 0.000 0.440 63 N N 1.169 119.815 118.700 -0.090 0.000 2.289 63 N HA -0.125 4.614 4.740 -0.000 0.000 0.184 63 N C 0.833 176.302 175.510 -0.069 0.000 1.016 63 N CA 1.357 54.364 53.050 -0.072 0.000 0.872 63 N CB -0.129 38.318 38.487 -0.067 0.000 0.973 63 N HN 0.365 nan 8.380 nan 0.000 0.433 64 D N 0.422 120.774 120.400 -0.080 0.000 2.149 64 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 64 D C 1.349 177.613 176.300 -0.060 0.000 0.972 64 D CA 0.703 54.663 54.000 -0.066 0.000 0.835 64 D CB 0.008 40.765 40.800 -0.072 0.000 0.966 64 D HN 0.441 nan 8.370 nan 0.000 0.476 65 E N 0.897 121.058 120.200 -0.066 0.000 2.106 65 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 65 E C 2.356 178.918 176.600 -0.063 0.000 0.984 65 E CA 0.665 57.030 56.400 -0.057 0.000 0.806 65 E CB 0.065 29.732 29.700 -0.055 0.000 0.750 65 E HN 0.448 nan 8.360 nan 0.000 0.458 66 Q N 1.081 120.840 119.800 -0.069 0.000 2.049 66 Q HA -0.177 4.163 4.340 -0.000 0.000 0.198 66 Q C 1.809 177.757 176.000 -0.086 0.000 0.971 66 Q CA 1.583 57.336 55.803 -0.083 0.000 0.833 66 Q CB -0.523 28.170 28.738 -0.075 0.000 0.896 66 Q HN 0.232 nan 8.270 nan 0.000 0.434 67 D N 1.424 121.784 120.400 -0.066 0.000 2.263 67 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 67 D C 1.798 178.067 176.300 -0.053 0.000 0.971 67 D CA 0.750 54.716 54.000 -0.056 0.000 0.867 67 D CB -0.287 40.488 40.800 -0.042 0.000 0.929 67 D HN 0.133 nan 8.370 nan 0.000 0.492 68 V N 0.989 120.872 119.914 -0.052 0.000 2.223 68 V HA -0.260 3.860 4.120 -0.000 0.000 0.244 68 V C 2.559 178.623 176.094 -0.050 0.000 1.045 68 V CA 2.315 64.591 62.300 -0.041 0.000 1.000 68 V CB -0.823 30.979 31.823 -0.035 0.000 0.635 68 V HN 0.445 nan 8.190 nan 0.000 0.445 69 E N -0.527 119.621 120.200 -0.086 0.000 2.478 69 E HA -0.152 4.198 4.350 -0.000 0.000 0.198 69 E C 1.898 178.349 176.600 -0.249 0.000 1.046 69 E CA 0.550 56.868 56.400 -0.136 0.000 0.870 69 E CB 0.012 29.604 29.700 -0.180 0.000 0.818 69 E HN 0.384 nan 8.360 nan 0.000 0.527 70 L N 0.341 121.464 121.223 -0.166 0.000 2.341 70 L HA 0.163 4.502 4.340 -0.000 0.000 0.214 70 L C 2.282 179.139 176.870 -0.022 0.000 1.115 70 L CA 1.331 56.106 54.840 -0.109 0.000 0.820 70 L CB -0.989 41.021 42.059 -0.082 0.000 0.944 70 L HN 0.313 nan 8.230 nan 0.000 0.452 71 A N -0.327 122.482 122.820 -0.019 0.000 1.872 71 A HA -0.213 4.107 4.320 -0.000 0.000 0.214 71 A C 2.101 179.706 177.584 0.034 0.000 1.187 71 A CA 1.649 53.689 52.037 0.006 0.000 0.614 71 A CB -0.490 18.509 19.000 -0.002 0.000 0.826 71 A HN 0.363 nan 8.150 nan 0.000 0.442 72 D N -1.101 119.328 120.400 0.049 0.000 2.097 72 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 72 D C 1.769 178.151 176.300 0.137 0.000 0.984 72 D CA 1.461 55.510 54.000 0.082 0.000 0.826 72 D CB -0.451 40.405 40.800 0.092 0.000 0.973 72 D HN 0.656 nan 8.370 nan 0.000 0.460 73 H N -0.774 118.290 119.070 -0.009 0.000 2.390 73 H HA -0.156 4.400 4.556 -0.000 0.000 0.298 73 H C 1.863 177.184 175.328 -0.011 0.000 1.106 73 H CA 1.413 57.455 56.048 -0.010 0.000 1.297 73 H CB 0.235 29.992 29.762 -0.010 0.000 1.375 73 H HN 0.212 nan 8.280 nan 0.000 0.509 74 E N 1.029 121.303 120.200 0.124 0.000 2.031 74 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 74 E C 2.313 178.930 176.600 0.029 0.000 0.994 74 E CA 1.413 57.847 56.400 0.057 0.000 0.800 74 E CB -0.286 29.438 29.700 0.041 0.000 0.752 74 E HN 0.390 nan 8.360 nan 0.000 0.447 75 A N 0.547 123.384 122.820 0.028 0.000 1.898 75 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 75 A C 2.263 179.847 177.584 -0.000 0.000 1.181 75 A CA 1.515 53.559 52.037 0.011 0.000 0.620 75 A CB -0.447 18.560 19.000 0.012 0.000 0.819 75 A HN 0.218 nan 8.150 nan 0.000 0.442 76 R N -0.590 119.910 120.500 -0.001 0.000 2.092 76 R HA 0.010 4.349 4.340 -0.000 0.000 0.231 76 R C 1.892 178.166 176.300 -0.043 0.000 1.119 76 R CA 1.513 57.597 56.100 -0.027 0.000 0.970 76 R CB -0.411 29.861 30.300 -0.046 0.000 0.864 76 R HN 0.553 nan 8.270 nan 0.000 0.440 77 I N 0.751 121.298 120.570 -0.038 0.000 2.439 77 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 77 I C 1.964 178.062 176.117 -0.031 0.000 1.139 77 I CA 1.293 62.568 61.300 -0.042 0.000 1.438 77 I CB -0.075 37.907 38.000 -0.030 0.000 1.085 77 I HN 0.106 nan 8.210 nan 0.000 0.427 78 K N 0.244 120.632 120.400 -0.019 0.000 2.057 78 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 78 K C 2.174 178.758 176.600 -0.027 0.000 1.050 78 K CA 1.212 57.487 56.287 -0.019 0.000 0.935 78 K CB -0.111 32.383 32.500 -0.010 0.000 0.715 78 K HN 0.107 nan 8.250 nan 0.000 0.439 79 Q N 0.930 120.713 119.800 -0.028 0.000 2.124 79 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 79 Q C 1.868 177.836 176.000 -0.053 0.000 0.977 79 Q CA 1.089 56.871 55.803 -0.035 0.000 0.850 79 Q CB -0.091 28.630 28.738 -0.028 0.000 0.901 79 Q HN 0.229 nan 8.270 nan 0.000 0.429 80 L N -0.268 120.920 121.223 -0.058 0.000 1.956 80 L HA -0.298 4.041 4.340 -0.000 0.000 0.216 80 L C 2.447 179.267 176.870 -0.083 0.000 1.073 80 L CA 1.384 56.178 54.840 -0.076 0.000 0.762 80 L CB -0.518 41.500 42.059 -0.068 0.000 0.889 80 L HN 0.188 nan 8.230 nan 0.000 0.433 81 R N 0.266 120.730 120.500 -0.059 0.000 2.159 81 R HA -0.226 4.114 4.340 -0.000 0.000 0.252 81 R C 2.016 178.282 176.300 -0.057 0.000 1.144 81 R CA 1.943 58.013 56.100 -0.050 0.000 0.961 81 R CB -0.891 29.389 30.300 -0.033 0.000 0.877 81 R HN 0.275 nan 8.270 nan 0.000 0.444 82 I N 1.153 121.691 120.570 -0.053 0.000 2.353 82 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 82 I C 1.345 177.422 176.117 -0.067 0.000 1.119 82 I CA 1.272 62.544 61.300 -0.046 0.000 1.417 82 I CB -1.094 36.888 38.000 -0.031 0.000 1.078 82 I HN 0.121 nan 8.210 nan 0.000 0.421 83 D N 0.149 120.482 120.400 -0.112 0.000 2.277 83 D HA -0.040 4.600 4.640 -0.000 0.000 0.208 83 D C 2.395 178.491 176.300 -0.340 0.000 0.962 83 D CA 0.580 54.466 54.000 -0.189 0.000 0.865 83 D CB -0.092 40.571 40.800 -0.228 0.000 0.939 83 D HN 0.138 nan 8.370 nan 0.000 0.510 84 V N 2.029 121.794 119.914 -0.248 0.000 2.261 84 V HA -0.222 3.897 4.120 -0.000 0.000 0.246 84 V C 1.829 177.885 176.094 -0.064 0.000 1.047 84 V CA 1.912 64.099 62.300 -0.189 0.000 1.015 84 V CB -0.420 31.340 31.823 -0.105 0.000 0.642 84 V HN 0.054 nan 8.190 nan 0.000 0.446 85 D N -0.263 120.113 120.400 -0.041 0.000 2.178 85 D HA -0.164 4.476 4.640 -0.000 0.000 0.202 85 D C 1.846 178.161 176.300 0.024 0.000 0.974 85 D CA 1.482 55.481 54.000 -0.002 0.000 0.841 85 D CB -0.398 40.398 40.800 -0.007 0.000 0.953 85 D HN 0.556 nan 8.370 nan 0.000 0.478 86 D N 0.024 120.436 120.400 0.020 0.000 2.097 86 D HA -0.176 4.463 4.640 -0.000 0.000 0.195 86 D C 1.856 178.239 176.300 0.138 0.000 0.989 86 D CA 1.197 55.235 54.000 0.064 0.000 0.827 86 D CB -0.047 40.789 40.800 0.061 0.000 0.966 86 D HN 0.351 nan 8.370 nan 0.000 0.456 87 H N -0.970 118.098 119.070 -0.004 0.000 2.353 87 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 87 H C 1.913 177.239 175.328 -0.003 0.000 1.103 87 H CA 1.261 57.307 56.048 -0.004 0.000 1.293 87 H CB 0.143 29.903 29.762 -0.005 0.000 1.372 87 H HN 0.202 nan 8.280 nan 0.000 0.501 88 E N 0.719 120.999 120.200 0.134 0.000 2.051 88 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 88 E C 2.465 179.091 176.600 0.043 0.000 0.991 88 E CA 1.389 57.829 56.400 0.067 0.000 0.799 88 E CB -0.312 29.414 29.700 0.044 0.000 0.748 88 E HN 0.139 nan 8.360 nan 0.000 0.449 89 S N -0.791 114.934 115.700 0.042 0.000 2.419 89 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 89 S C 2.010 176.623 174.600 0.021 0.000 1.016 89 S CA 1.244 59.460 58.200 0.027 0.000 0.974 89 S CB -0.208 63.007 63.200 0.025 0.000 0.786 89 S HN 0.247 nan 8.310 nan 0.000 0.492 90 R N 0.006 120.521 120.500 0.026 0.000 2.075 90 R HA 0.234 4.574 4.340 -0.000 0.000 0.220 90 R C 1.990 178.281 176.300 -0.015 0.000 1.118 90 R CA 1.156 57.258 56.100 0.003 0.000 0.986 90 R CB -0.222 30.075 30.300 -0.005 0.000 0.884 90 R HN 0.469 nan 8.270 nan 0.000 0.439 91 I N 0.215 120.776 120.570 -0.014 0.000 3.176 91 I HA -0.128 4.042 4.170 -0.000 0.000 0.275 91 I C 1.693 177.806 176.117 -0.007 0.000 1.298 91 I CA 0.761 62.049 61.300 -0.020 0.000 1.445 91 I CB -0.055 37.936 38.000 -0.016 0.000 1.075 91 I HN 0.115 nan 8.210 nan 0.000 0.482 92 T N 0.549 115.104 114.554 0.001 0.000 2.852 92 T HA 0.071 4.420 4.350 -0.000 0.000 0.256 92 T C 2.144 176.844 174.700 -0.001 0.000 1.038 92 T CA 1.249 63.351 62.100 0.003 0.000 1.141 92 T CB 0.019 68.892 68.868 0.008 0.000 0.869 92 T HN 0.436 nan 8.240 nan 0.000 0.439 93 A N 2.140 124.959 122.820 -0.001 0.000 1.898 93 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 93 A C 2.169 179.749 177.584 -0.007 0.000 1.181 93 A CA 1.482 53.517 52.037 -0.003 0.000 0.620 93 A CB -0.674 18.324 19.000 -0.003 0.000 0.819 93 A HN 0.364 nan 8.150 nan 0.000 0.442 94 N N -0.196 118.497 118.700 -0.011 0.000 2.149 94 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 94 N C 1.725 177.228 175.510 -0.011 0.000 1.019 94 N CA 1.836 54.878 53.050 -0.014 0.000 0.857 94 N CB -0.845 37.629 38.487 -0.022 0.000 0.997 94 N HN 0.470 nan 8.380 nan 0.000 0.426 95 T N 0.869 115.418 114.554 -0.009 0.000 2.652 95 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 95 T C 1.848 176.545 174.700 -0.005 0.000 1.039 95 T CA 1.433 63.529 62.100 -0.007 0.000 1.153 95 T CB -0.048 68.818 68.868 -0.004 0.000 0.863 95 T HN 0.224 nan 8.240 nan 0.000 0.428 96 K N 0.770 121.168 120.400 -0.004 0.000 2.103 96 K HA 0.202 4.521 4.320 -0.000 0.000 0.204 96 K C 2.465 179.063 176.600 -0.004 0.000 1.052 96 K CA 0.910 57.195 56.287 -0.003 0.000 0.945 96 K CB -0.286 32.213 32.500 -0.002 0.000 0.722 96 K HN 0.253 nan 8.250 nan 0.000 0.443 97 A N 1.244 124.061 122.820 -0.005 0.000 1.883 97 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 97 A C 2.132 179.713 177.584 -0.005 0.000 1.186 97 A CA 1.495 53.529 52.037 -0.005 0.000 0.624 97 A CB -0.734 18.262 19.000 -0.007 0.000 0.822 97 A HN 0.206 nan 8.150 nan 0.000 0.444 98 I N -0.450 120.116 120.570 -0.006 0.000 2.208 98 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 98 I C 2.504 178.618 176.117 -0.005 0.000 1.097 98 I CA 1.816 63.113 61.300 -0.006 0.000 1.363 98 I CB -0.661 37.335 38.000 -0.007 0.000 1.051 98 I HN 0.259 nan 8.210 nan 0.000 0.413 99 T N 0.633 115.185 114.554 -0.004 0.000 2.867 99 T HA -0.098 4.251 4.350 -0.000 0.000 0.268 99 T C 2.000 176.698 174.700 -0.003 0.000 1.057 99 T CA 1.281 63.379 62.100 -0.003 0.000 1.136 99 T CB -0.211 68.656 68.868 -0.003 0.000 0.874 99 T HN 0.481 nan 8.240 nan 0.000 0.466 100 A N 1.362 124.180 122.820 -0.003 0.000 1.897 100 A HA 0.105 4.425 4.320 -0.000 0.000 0.215 100 A C 2.297 179.879 177.584 -0.003 0.000 1.181 100 A CA 0.790 52.825 52.037 -0.003 0.000 0.620 100 A CB -0.764 18.235 19.000 -0.003 0.000 0.821 100 A HN 0.401 nan 8.150 nan 0.000 0.443 101 L N 0.042 121.263 121.223 -0.004 0.000 2.013 101 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 101 L C 2.586 179.454 176.870 -0.003 0.000 1.073 101 L CA 2.223 57.061 54.840 -0.004 0.000 0.753 101 L CB -0.826 41.230 42.059 -0.005 0.000 0.890 101 L HN 0.678 nan 8.230 nan 0.000 0.432 102 N N -0.238 118.460 118.700 -0.003 0.000 2.120 102 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 102 N C 1.828 177.336 175.510 -0.003 0.000 1.024 102 N CA 1.387 54.436 53.050 -0.003 0.000 0.852 102 N CB 0.212 38.697 38.487 -0.003 0.000 1.003 102 N HN 0.074 nan 8.380 nan 0.000 0.424 103 V N 1.775 121.687 119.914 -0.002 0.000 2.282 103 V HA -0.251 3.868 4.120 -0.000 0.000 0.249 103 V C 2.484 178.576 176.094 -0.002 0.000 1.057 103 V CA 1.667 63.966 62.300 -0.002 0.000 1.032 103 V CB -0.609 31.213 31.823 -0.002 0.000 0.645 103 V HN 0.366 nan 8.190 nan 0.000 0.447 104 R N -0.485 120.014 120.500 -0.002 0.000 2.075 104 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 104 R C 2.319 178.617 176.300 -0.002 0.000 1.126 104 R CA 1.327 57.426 56.100 -0.002 0.000 0.963 104 R CB -0.634 29.665 30.300 -0.002 0.000 0.858 104 R HN 0.433 nan 8.270 nan 0.000 0.435 105 V N 0.733 120.645 119.914 -0.003 0.000 2.255 105 V HA -0.266 3.853 4.120 -0.000 0.000 0.247 105 V C 2.282 178.374 176.094 -0.002 0.000 1.051 105 V CA 2.226 64.525 62.300 -0.003 0.000 1.018 105 V CB -0.653 31.168 31.823 -0.003 0.000 0.641 105 V HN 0.385 nan 8.190 nan 0.000 0.445 106 T N -0.723 113.829 114.554 -0.002 0.000 2.760 106 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 106 T C 1.897 176.596 174.700 -0.002 0.000 1.047 106 T CA 2.227 64.325 62.100 -0.002 0.000 1.139 106 T CB -0.303 68.564 68.868 -0.002 0.000 0.855 106 T HN 0.577 nan 8.240 nan 0.000 0.471 107 T N 1.332 115.885 114.554 -0.002 0.000 2.732 107 T HA 0.084 4.433 4.350 -0.000 0.000 0.261 107 T C 2.311 177.010 174.700 -0.002 0.000 1.040 107 T CA 1.082 63.181 62.100 -0.002 0.000 1.145 107 T CB -0.460 68.407 68.868 -0.002 0.000 0.866 107 T HN 0.405 nan 8.240 nan 0.000 0.427 108 A N 1.287 124.106 122.820 -0.002 0.000 2.070 108 A HA -0.094 4.225 4.320 -0.000 0.000 0.220 108 A C 2.080 179.662 177.584 -0.002 0.000 1.159 108 A CA 1.386 53.422 52.037 -0.002 0.000 0.656 108 A CB -0.481 18.518 19.000 -0.002 0.000 0.800 108 A HN 0.566 nan 8.150 nan 0.000 0.453 109 E N -0.850 119.349 120.200 -0.002 0.000 2.204 109 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 109 E C 1.987 178.586 176.600 -0.002 0.000 0.989 109 E CA 0.731 57.130 56.400 -0.002 0.000 0.824 109 E CB -0.188 29.511 29.700 -0.002 0.000 0.756 109 E HN 0.635 nan 8.360 nan 0.000 0.477 110 G N 0.609 109.408 108.800 -0.002 0.000 2.539 110 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.215 110 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.215 110 G C 1.223 176.122 174.900 -0.002 0.000 1.141 110 G CA -0.011 45.088 45.100 -0.002 0.000 0.806 110 G HN 0.134 nan 8.290 nan 0.000 0.533 111 E N 0.032 120.231 120.200 -0.002 0.000 2.158 111 E HA 0.085 4.434 4.350 -0.000 0.000 0.191 111 E C 2.317 178.916 176.600 -0.002 0.000 0.982 111 E CA 0.166 56.565 56.400 -0.002 0.000 0.823 111 E CB 0.024 29.723 29.700 -0.002 0.000 0.766 111 E HN 0.407 nan 8.360 nan 0.000 0.468 112 I N 1.069 121.638 120.570 -0.002 0.000 2.133 112 I HA -0.228 3.942 4.170 -0.000 0.000 0.238 112 I C 2.516 178.632 176.117 -0.002 0.000 1.074 112 I CA 0.959 62.258 61.300 -0.002 0.000 1.342 112 I CB -0.432 37.567 38.000 -0.002 0.000 1.053 112 I HN 0.090 nan 8.210 nan 0.000 0.404 113 A N 0.395 123.214 122.820 -0.002 0.000 2.024 113 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 113 A C 2.419 180.003 177.584 -0.002 0.000 1.164 113 A CA 2.261 54.297 52.037 -0.002 0.000 0.643 113 A CB -0.614 18.385 19.000 -0.001 0.000 0.806 113 A HN 0.542 nan 8.150 nan 0.000 0.451 114 S N -1.663 114.036 115.700 -0.002 0.000 2.503 114 S HA 0.107 4.577 4.470 -0.000 0.000 0.217 114 S C 1.521 176.120 174.600 -0.002 0.000 0.999 114 S CA 0.585 58.784 58.200 -0.002 0.000 0.914 114 S CB -0.237 62.962 63.200 -0.002 0.000 0.782 114 S HN 0.200 nan 8.310 nan 0.000 0.520 115 L N 1.670 122.892 121.223 -0.002 0.000 2.240 115 L HA 0.258 4.597 4.340 -0.000 0.000 0.211 115 L C 2.602 179.471 176.870 -0.002 0.000 1.106 115 L CA 1.492 56.331 54.840 -0.002 0.000 0.793 115 L CB -0.756 41.302 42.059 -0.002 0.000 0.927 115 L HN 0.390 nan 8.230 nan 0.000 0.446 116 Q N -1.603 118.196 119.800 -0.002 0.000 2.378 116 Q HA -0.070 4.270 4.340 -0.000 0.000 0.205 116 Q C 1.657 177.656 176.000 -0.002 0.000 0.954 116 Q CA 1.456 57.258 55.803 -0.002 0.000 0.901 116 Q CB 0.057 28.794 28.738 -0.002 0.000 0.981 116 Q HN 0.510 nan 8.270 nan 0.000 0.483 117 T N -0.403 114.150 114.554 -0.002 0.000 2.953 117 T HA 0.001 4.350 4.350 -0.000 0.000 0.247 117 T C 1.331 176.030 174.700 -0.002 0.000 1.029 117 T CA 0.749 62.848 62.100 -0.002 0.000 1.144 117 T CB -0.244 68.623 68.868 -0.001 0.000 0.870 117 T HN 0.273 nan 8.240 nan 0.000 0.446 118 N N 1.142 119.841 118.700 -0.002 0.000 2.043 118 N HA -0.102 4.637 4.740 -0.000 0.000 0.193 118 N C 1.829 177.337 175.510 -0.002 0.000 1.037 118 N CA 1.136 54.185 53.050 -0.002 0.000 0.851 118 N CB -0.345 38.141 38.487 -0.002 0.000 1.027 118 N HN 0.052 nan 8.380 nan 0.000 0.422 119 V N 0.208 120.121 119.914 -0.002 0.000 2.490 119 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 119 V C 2.275 178.368 176.094 -0.002 0.000 1.061 119 V CA 1.408 63.707 62.300 -0.002 0.000 1.064 119 V CB -0.472 31.350 31.823 -0.002 0.000 0.670 119 V HN 0.286 nan 8.190 nan 0.000 0.461 120 S N -0.071 115.628 115.700 -0.002 0.000 2.348 120 S HA -0.163 4.307 4.470 -0.000 0.000 0.221 120 S C 2.183 176.782 174.600 -0.002 0.000 1.033 120 S CA 1.497 59.696 58.200 -0.002 0.000 1.010 120 S CB -0.399 62.800 63.200 -0.001 0.000 0.891 120 S HN 0.647 nan 8.310 nan 0.000 0.442 121 A N 0.123 122.942 122.820 -0.002 0.000 2.070 121 A HA 0.033 4.353 4.320 -0.000 0.000 0.220 121 A C 1.934 179.517 177.584 -0.002 0.000 1.159 121 A CA 1.030 53.065 52.037 -0.002 0.000 0.656 121 A CB -0.346 18.653 19.000 -0.002 0.000 0.800 121 A HN 0.481 nan 8.150 nan 0.000 0.453 122 L N -1.384 119.838 121.223 -0.002 0.000 2.554 122 L HA 0.107 4.447 4.340 -0.000 0.000 0.225 122 L C 1.635 178.503 176.870 -0.003 0.000 1.104 122 L CA 0.779 55.618 54.840 -0.003 0.000 0.866 122 L CB 0.120 42.177 42.059 -0.003 0.000 1.047 122 L HN 0.271 nan 8.230 nan 0.000 0.468 123 D N -0.572 119.826 120.400 -0.002 0.000 2.123 123 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 123 D C 2.008 178.306 176.300 -0.002 0.000 0.976 123 D CA 1.343 55.342 54.000 -0.002 0.000 0.831 123 D CB 0.138 40.937 40.800 -0.002 0.000 0.974 123 D HN 0.339 nan 8.370 nan 0.000 0.469 124 G N 0.212 109.011 108.800 -0.002 0.000 2.421 124 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 124 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 124 G C 1.870 176.769 174.900 -0.002 0.000 1.143 124 G CA 0.237 45.336 45.100 -0.002 0.000 0.784 124 G HN 0.208 nan 8.290 nan 0.000 0.541 125 R N -0.240 120.259 120.500 -0.003 0.000 2.082 125 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 125 R C 2.712 179.010 176.300 -0.004 0.000 1.136 125 R CA 1.472 57.570 56.100 -0.003 0.000 0.935 125 R CB -0.762 29.536 30.300 -0.003 0.000 0.842 125 R HN 0.247 nan 8.270 nan 0.000 0.430 126 V N 0.531 120.443 119.914 -0.004 0.000 2.250 126 V HA -0.332 3.787 4.120 -0.000 0.000 0.250 126 V C 2.261 178.352 176.094 -0.004 0.000 1.060 126 V CA 2.390 64.687 62.300 -0.004 0.000 1.030 126 V CB -0.677 31.143 31.823 -0.004 0.000 0.643 126 V HN 0.482 nan 8.190 nan 0.000 0.445 127 T N -0.874 113.679 114.554 -0.003 0.000 2.699 127 T HA -0.229 4.120 4.350 -0.000 0.000 0.268 127 T C 1.929 176.628 174.700 -0.002 0.000 1.036 127 T CA 2.191 64.290 62.100 -0.002 0.000 1.147 127 T CB -0.345 68.522 68.868 -0.001 0.000 0.862 127 T HN 0.587 nan 8.240 nan 0.000 0.446 128 T N 1.584 116.136 114.554 -0.002 0.000 2.708 128 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 128 T C 2.327 177.025 174.700 -0.004 0.000 1.037 128 T CA 1.193 63.291 62.100 -0.002 0.000 1.146 128 T CB -0.568 68.299 68.868 -0.002 0.000 0.865 128 T HN 0.427 nan 8.240 nan 0.000 0.435 129 A N 1.662 124.479 122.820 -0.005 0.000 1.873 129 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 129 A C 2.147 179.726 177.584 -0.008 0.000 1.193 129 A CA 2.053 54.086 52.037 -0.008 0.000 0.629 129 A CB -0.737 18.258 19.000 -0.009 0.000 0.826 129 A HN 0.612 nan 8.150 nan 0.000 0.447 130 E N -0.352 119.844 120.200 -0.007 0.000 2.118 130 E HA -0.220 4.129 4.350 -0.000 0.000 0.195 130 E C 1.914 178.511 176.600 -0.004 0.000 0.992 130 E CA 1.433 57.830 56.400 -0.006 0.000 0.804 130 E CB -0.330 29.368 29.700 -0.004 0.000 0.741 130 E HN 0.767 nan 8.360 nan 0.000 0.458 131 N N 0.410 119.109 118.700 -0.002 0.000 2.142 131 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 131 N C 1.622 177.133 175.510 0.002 0.000 1.023 131 N CA 0.554 53.604 53.050 0.001 0.000 0.852 131 N CB 0.022 38.510 38.487 0.002 0.000 0.998 131 N HN 0.050 nan 8.380 nan 0.000 0.424 132 N N 1.092 119.792 118.700 -0.002 0.000 2.331 132 N HA -0.072 4.668 4.740 -0.000 0.000 0.180 132 N C 1.616 177.122 175.510 -0.006 0.000 1.019 132 N CA 0.378 53.426 53.050 -0.002 0.000 0.881 132 N CB -0.033 38.451 38.487 -0.005 0.000 0.972 132 N HN 0.341 nan 8.380 nan 0.000 0.435 133 I N -0.517 120.046 120.570 -0.012 0.000 2.500 133 I HA -0.014 4.155 4.170 -0.000 0.000 0.252 133 I C 2.070 178.181 176.117 -0.011 0.000 1.142 133 I CA 0.906 62.192 61.300 -0.023 0.000 1.451 133 I CB -0.433 37.549 38.000 -0.030 0.000 1.093 133 I HN -0.107 nan 8.210 nan 0.000 0.430 134 S N 0.889 116.590 115.700 0.002 0.000 2.365 134 S HA -0.256 4.214 4.470 -0.000 0.000 0.221 134 S C 2.321 176.940 174.600 0.031 0.000 1.037 134 S CA 1.854 60.064 58.200 0.016 0.000 1.060 134 S CB -0.867 62.340 63.200 0.012 0.000 0.974 134 S HN 0.727 nan 8.310 nan 0.000 0.427 135 A N 1.601 124.436 122.820 0.026 0.000 1.917 135 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 135 A C 2.226 179.845 177.584 0.058 0.000 1.182 135 A CA 1.650 53.708 52.037 0.035 0.000 0.633 135 A CB -0.943 18.072 19.000 0.024 0.000 0.819 135 A HN 0.558 nan 8.150 nan 0.000 0.448 136 L N -0.806 120.442 121.223 0.042 0.000 1.989 136 L HA -0.286 4.053 4.340 -0.000 0.000 0.211 136 L C 2.892 179.850 176.870 0.146 0.000 1.071 136 L CA 2.296 57.162 54.840 0.044 0.000 0.749 136 L CB -0.846 41.188 42.059 -0.042 0.000 0.890 136 L HN 0.572 nan 8.230 nan 0.000 0.431 137 Q N -1.054 118.806 119.800 0.101 0.000 2.226 137 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 137 Q C 1.812 177.994 176.000 0.302 0.000 0.975 137 Q CA 1.454 57.388 55.803 0.217 0.000 0.866 137 Q CB -0.082 28.715 28.738 0.099 0.000 0.915 137 Q HN 0.542 nan 8.270 nan 0.000 0.440 138 A N -0.331 122.594 122.820 0.174 0.000 2.348 138 A HA 0.007 4.327 4.320 -0.000 0.000 0.224 138 A C 0.973 178.602 177.584 0.074 0.000 1.227 138 A CA 0.469 52.566 52.037 0.100 0.000 0.885 138 A CB 0.443 19.478 19.000 0.057 0.000 0.933 138 A HN 0.143 nan 8.150 nan 0.000 0.506 139 D N -1.914 118.566 120.400 0.134 0.000 2.479 139 D HA 0.131 4.771 4.640 -0.000 0.000 0.221 139 D C 0.133 176.488 176.300 0.092 0.000 1.104 139 D CA -0.059 53.991 54.000 0.083 0.000 0.849 139 D CB 0.178 41.026 40.800 0.080 0.000 1.072 139 D HN 0.444 nan 8.370 nan 0.000 0.502 140 Y N 0.100 120.402 120.300 0.003 0.000 2.304 140 Y HA 0.540 5.089 4.550 -0.000 0.000 0.328 140 Y C -0.235 175.667 175.900 0.004 0.000 1.123 140 Y CA -1.459 56.643 58.100 0.003 0.000 1.218 140 Y CB 0.495 38.957 38.460 0.003 0.000 1.207 140 Y HN -0.352 nan 8.280 nan 0.000 0.495 141 V N 5.258 125.088 119.914 -0.140 0.000 2.479 141 V HA 0.075 4.195 4.120 -0.000 0.000 0.281 141 V C 0.577 176.562 176.094 -0.182 0.000 1.031 141 V CA 0.142 62.331 62.300 -0.186 0.000 1.038 141 V CB 0.364 32.159 31.823 -0.047 0.000 0.981 141 V HN 0.957 nan 8.190 nan 0.000 0.478 142 S N 4.650 120.172 115.700 -0.298 0.000 2.610 142 S HA 0.309 4.779 4.470 -0.000 0.000 0.273 142 S C 0.867 175.469 174.600 0.004 0.000 1.274 142 S CA -0.569 57.575 58.200 -0.093 0.000 1.023 142 S CB 0.941 64.060 63.200 -0.136 0.000 0.962 142 S HN 0.743 nan 8.310 nan 0.000 0.523 143 K N 1.792 122.231 120.400 0.065 0.000 2.404 143 K HA 0.077 4.397 4.320 -0.000 0.000 0.194 143 K C 0.881 177.500 176.600 0.032 0.000 1.023 143 K CA 0.323 56.636 56.287 0.044 0.000 1.094 143 K CB 0.149 32.680 32.500 0.052 0.000 0.841 143 K HN 0.582 nan 8.250 nan 0.000 0.523 144 T N -0.089 114.485 114.554 0.034 0.000 2.958 144 T HA 0.223 4.573 4.350 -0.000 0.000 0.256 144 T C 0.091 174.797 174.700 0.010 0.000 0.983 144 T CA -0.171 61.946 62.100 0.028 0.000 0.924 144 T CB 0.358 69.254 68.868 0.045 0.000 1.136 144 T HN 0.168 nan 8.240 nan 0.000 0.506 145 A N 1.436 124.250 122.820 -0.011 0.000 2.565 145 A HA 0.332 4.652 4.320 -0.000 0.000 0.237 145 A C 1.713 179.285 177.584 -0.020 0.000 1.053 145 A CA 0.823 52.841 52.037 -0.032 0.000 0.755 145 A CB 0.095 19.048 19.000 -0.078 0.000 0.980 145 A HN 0.451 nan 8.150 nan 0.000 0.506 146 T N 0.297 114.841 114.554 -0.016 0.000 3.010 146 T HA 0.038 4.387 4.350 -0.000 0.000 0.252 146 T C 1.049 175.740 174.700 -0.015 0.000 1.047 146 T CA 1.234 63.327 62.100 -0.011 0.000 1.140 146 T CB -0.383 68.481 68.868 -0.006 0.000 0.885 146 T HN 0.759 nan 8.240 nan 0.000 0.464 147 T N 2.498 117.039 114.554 -0.022 0.000 2.901 147 T HA 0.323 4.672 4.350 -0.000 0.000 0.301 147 T C 0.133 174.816 174.700 -0.029 0.000 1.012 147 T CA -0.179 61.907 62.100 -0.024 0.000 1.135 147 T CB 0.314 69.165 68.868 -0.029 0.000 0.936 147 T HN 0.426 nan 8.240 nan 0.000 0.539 148 S N 3.447 119.133 115.700 -0.024 0.000 2.593 148 S HA 0.038 4.508 4.470 -0.000 0.000 0.300 148 S C -0.063 174.517 174.600 -0.034 0.000 1.267 148 S CA 0.118 58.303 58.200 -0.025 0.000 1.065 148 S CB 0.011 63.199 63.200 -0.020 0.000 0.807 148 S HN 0.708 nan 8.310 nan 0.000 0.499 149 Q N 3.015 122.793 119.800 -0.036 0.000 2.381 149 Q HA 0.345 4.685 4.340 -0.000 0.000 0.263 149 Q C -0.767 175.212 176.000 -0.035 0.000 1.030 149 Q CA -0.396 55.379 55.803 -0.047 0.000 0.772 149 Q CB 1.748 30.450 28.738 -0.060 0.000 1.232 149 Q HN 0.482 nan 8.270 nan 0.000 0.476 150 S N 2.067 117.747 115.700 -0.034 0.000 2.616 150 S HA 0.571 5.041 4.470 -0.000 0.000 0.277 150 S C -0.603 173.984 174.600 -0.023 0.000 1.234 150 S CA -0.494 57.691 58.200 -0.026 0.000 1.028 150 S CB 0.693 63.879 63.200 -0.024 0.000 0.988 150 S HN 0.361 nan 8.310 nan 0.000 0.522 151 L N 1.453 122.665 121.223 -0.017 0.000 2.354 151 L HA 0.672 5.012 4.340 -0.000 0.000 0.269 151 L C 0.462 177.325 176.870 -0.012 0.000 1.005 151 L CA -0.130 54.703 54.840 -0.012 0.000 0.819 151 L CB 1.705 43.761 42.059 -0.005 0.000 1.311 151 L HN 0.773 nan 8.230 nan 0.000 0.423 152 A N 0.979 123.794 122.820 -0.008 0.000 2.430 152 A HA 0.384 4.704 4.320 -0.000 0.000 0.243 152 A C 0.558 178.138 177.584 -0.006 0.000 1.254 152 A CA 0.117 52.149 52.037 -0.008 0.000 0.914 152 A CB 0.053 19.049 19.000 -0.007 0.000 0.998 152 A HN 0.515 nan 8.150 nan 0.000 0.515 153 S N 0.664 116.362 115.700 -0.003 0.000 2.638 153 S HA 0.666 5.136 4.470 -0.000 0.000 0.298 153 S C -2.818 171.781 174.600 -0.001 0.000 1.111 153 S CA -1.333 56.868 58.200 0.001 0.000 1.027 153 S CB 0.645 63.850 63.200 0.007 0.000 1.064 153 S HN 0.170 nan 8.310 nan 0.000 0.525 154 P HA 0.371 nan 4.420 nan 0.000 0.274 154 P C -1.124 176.189 177.300 0.022 0.000 1.237 154 P CA -0.542 62.559 63.100 0.002 0.000 0.793 154 P CB 0.404 32.104 31.700 0.000 0.000 0.977 155 L N 1.886 123.132 121.223 0.038 0.000 2.334 155 L HA 0.508 4.847 4.340 -0.000 0.000 0.272 155 L C 0.275 177.213 176.870 0.113 0.000 1.020 155 L CA -0.317 54.575 54.840 0.085 0.000 0.812 155 L CB 1.645 43.783 42.059 0.131 0.000 1.264 155 L HN 0.455 nan 8.230 nan 0.000 0.439 156 N N 0.685 119.448 118.700 0.106 0.000 3.513 156 N HA 0.338 5.078 4.740 -0.000 0.000 0.351 156 N C -0.411 175.116 175.510 0.029 0.000 1.624 156 N CA -0.103 52.992 53.050 0.076 0.000 0.712 156 N CB 0.741 39.251 38.487 0.037 0.000 2.106 156 N HN 0.343 nan 8.380 nan 0.000 0.649 157 V N -0.020 119.894 119.914 0.000 0.000 4.373 157 V HA 0.249 4.368 4.120 -0.000 0.000 0.261 157 V C -0.039 176.010 176.094 -0.076 0.000 0.886 157 V CA 1.060 63.348 62.300 -0.020 0.000 0.736 157 V CB -1.059 30.758 31.823 -0.009 0.000 1.107 157 V HN 0.984 nan 8.190 nan 0.000 0.347 158 T N -0.344 114.174 114.554 -0.060 0.000 0.542 158 T HA -0.232 4.118 4.350 -0.000 0.000 0.774 158 T C 0.774 175.406 174.700 -0.114 0.000 0.992 158 T CA 1.241 63.295 62.100 -0.077 0.000 4.076 158 T CB -1.919 66.899 68.868 -0.084 0.000 2.303 158 T HN 1.146 nan 8.240 nan 0.000 0.398 159 T N -1.149 113.340 114.554 -0.108 0.000 3.040 159 T HA 0.421 4.770 4.350 -0.000 0.000 0.252 159 T C 0.911 175.572 174.700 -0.065 0.000 1.064 159 T CA 0.570 62.632 62.100 -0.064 0.000 1.110 159 T CB 0.043 68.888 68.868 -0.039 0.000 0.921 159 T HN 1.218 nan 8.240 nan 0.000 0.480 160 S N -0.292 115.331 115.700 -0.129 0.000 2.596 160 S HA 0.671 5.141 4.470 -0.000 0.000 0.270 160 S C -2.140 172.342 174.600 -0.198 0.000 1.155 160 S CA -1.117 57.034 58.200 -0.081 0.000 0.827 160 S CB 1.224 64.410 63.200 -0.022 0.000 1.130 160 S HN 0.173 nan 8.310 nan 0.000 0.467 161 Y N 0.444 120.747 120.300 0.005 0.000 2.341 161 Y HA 0.709 5.258 4.550 -0.000 0.000 0.338 161 Y C 0.366 176.269 175.900 0.005 0.000 0.965 161 Y CA -0.334 57.768 58.100 0.004 0.000 1.108 161 Y CB 2.479 40.942 38.460 0.005 0.000 1.180 161 Y HN 0.793 nan 8.280 nan 0.000 0.458 162 S N 2.042 117.833 115.700 0.153 0.000 2.532 162 S HA 0.764 5.233 4.470 -0.000 0.000 0.301 162 S C -1.179 173.471 174.600 0.082 0.000 1.083 162 S CA -0.715 57.539 58.200 0.090 0.000 1.025 162 S CB 1.590 64.819 63.200 0.048 0.000 1.056 162 S HN 0.323 nan 8.310 nan 0.000 0.494 163 V N 2.002 121.949 119.914 0.057 0.000 2.525 163 V HA 0.569 4.689 4.120 -0.000 0.000 0.299 163 V C 0.767 176.879 176.094 0.029 0.000 1.034 163 V CA -0.154 62.170 62.300 0.040 0.000 0.863 163 V CB 1.028 32.870 31.823 0.032 0.000 0.999 163 V HN 1.213 nan 8.190 nan 0.000 0.423 164 G N 3.713 112.527 108.800 0.024 0.000 2.361 164 G HA2 0.017 3.977 3.960 -0.000 0.000 0.294 164 G HA3 0.017 3.977 3.960 -0.000 0.000 0.294 164 G C 1.263 176.174 174.900 0.018 0.000 1.004 164 G CA 1.300 46.411 45.100 0.018 0.000 0.870 164 G HN 2.246 nan 8.290 nan 0.000 0.510 165 G N -1.292 107.520 108.800 0.021 0.000 2.345 165 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 165 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 165 G C 0.528 175.441 174.900 0.021 0.000 1.058 165 G CA 0.872 45.983 45.100 0.018 0.000 0.632 165 G HN 1.338 nan 8.290 nan 0.000 0.508 166 K N 1.816 122.229 120.400 0.023 0.000 2.185 166 K HA 0.596 4.915 4.320 -0.000 0.000 0.271 166 K C 0.493 177.113 176.600 0.032 0.000 1.013 166 K CA -0.396 55.906 56.287 0.024 0.000 0.943 166 K CB 0.552 33.065 32.500 0.022 0.000 0.998 166 K HN 0.225 nan 8.250 nan 0.000 0.468 167 K N 1.741 122.160 120.400 0.032 0.000 2.350 167 K HA 0.245 4.564 4.320 -0.000 0.000 0.279 167 K C -1.001 175.625 176.600 0.043 0.000 1.027 167 K CA -0.139 56.172 56.287 0.041 0.000 0.969 167 K CB 0.648 33.169 32.500 0.034 0.000 0.954 167 K HN 0.269 nan 8.250 nan 0.000 0.474 168 V N 2.499 122.449 119.914 0.059 0.000 3.483 168 V HA 0.235 4.355 4.120 -0.000 0.000 0.269 168 V C -1.126 175.009 176.094 0.067 0.000 0.854 168 V CA -0.441 61.888 62.300 0.050 0.000 1.169 168 V CB 0.886 32.732 31.823 0.038 0.000 0.867 168 V HN 0.716 nan 8.190 nan 0.000 0.497 169 V N 1.564 121.522 119.914 0.074 0.000 2.781 169 V HA 0.476 4.596 4.120 -0.000 0.000 0.407 169 V C -0.025 176.151 176.094 0.137 0.000 0.687 169 V CA 0.335 62.706 62.300 0.118 0.000 1.935 169 V CB -0.718 nan 31.823 nan 0.000 2.447 169 V HN 1.203 nan 8.190 nan 0.000 0.480 170 G N 2.101 110.960 108.800 0.098 0.000 3.085 170 G HA2 1.116 5.076 3.960 -0.000 0.000 0.264 170 G HA3 1.116 5.076 3.960 -0.000 0.000 0.264 170 G C 0.239 175.177 174.900 0.065 0.000 1.206 170 G CA 0.050 45.195 45.100 0.075 0.000 0.809 170 G HN 2.568 nan 8.290 nan 0.000 0.592 171 A N 0.462 123.308 122.820 0.043 0.000 2.492 171 A HA 0.499 4.819 4.320 -0.000 0.000 0.254 171 A C 1.012 178.610 177.584 0.023 0.000 1.091 171 A CA -0.283 51.774 52.037 0.034 0.000 0.768 171 A CB -0.031 18.986 19.000 0.029 0.000 1.028 171 A HN 0.701 nan 8.150 nan 0.000 0.498 172 R N 3.221 123.724 120.500 0.006 0.000 2.504 172 R HA -0.037 4.302 4.340 -0.000 0.000 0.291 172 R C -0.731 175.551 176.300 -0.029 0.000 0.974 172 R CA 0.125 56.202 56.100 -0.037 0.000 1.077 172 R CB 0.310 30.577 30.300 -0.055 0.000 0.926 172 R HN 0.690 nan 8.270 nan 0.000 0.407 173 Q N 2.904 122.677 119.800 -0.045 0.000 2.274 173 Q HA 0.029 4.369 4.340 -0.000 0.000 0.280 173 Q C -0.004 176.045 176.000 0.082 0.000 1.047 173 Q CA 0.484 56.338 55.803 0.085 0.000 0.907 173 Q CB 0.961 29.847 28.738 0.246 0.000 1.171 173 Q HN 0.693 nan 8.270 nan 0.000 0.381 174 T N -0.818 113.852 114.554 0.193 0.000 2.816 174 T HA 0.711 5.061 4.350 -0.000 0.000 0.282 174 T C 0.894 175.856 174.700 0.437 0.000 0.993 174 T CA -0.083 62.141 62.100 0.206 0.000 0.994 174 T CB 1.463 70.409 68.868 0.129 0.000 1.025 174 T HN 0.763 nan 8.240 nan 0.000 0.529 175 G N -0.032 108.974 108.800 0.343 0.000 2.662 175 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.236 175 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.236 175 G C -1.280 173.876 174.900 0.426 0.000 1.212 175 G CA -0.057 45.225 45.100 0.303 0.000 0.968 175 G HN 1.373 nan 8.290 nan 0.000 0.576 176 W N 0.082 121.384 121.300 0.002 0.000 3.083 176 W HA 0.066 4.725 4.660 -0.000 0.000 0.449 176 W C 1.030 177.550 176.519 0.001 0.000 1.853 176 W CA 0.638 57.984 57.345 0.001 0.000 0.460 176 W CB -2.275 27.186 29.460 0.001 0.000 2.859 176 W HN 1.293 nan 8.180 nan 0.000 0.418 177 T N 0.079 114.728 114.554 0.159 0.000 2.904 177 T HA 0.790 5.139 4.350 -0.000 0.000 0.290 177 T C 0.334 175.106 174.700 0.120 0.000 1.018 177 T CA -0.297 61.867 62.100 0.106 0.000 1.075 177 T CB 1.961 70.858 68.868 0.049 0.000 0.986 177 T HN 0.986 nan 8.240 nan 0.000 0.523 178 A N 1.607 124.479 122.820 0.086 0.000 2.288 178 A HA 0.767 5.087 4.320 -0.000 0.000 0.320 178 A C 0.626 178.240 177.584 0.051 0.000 1.217 178 A CA -0.835 51.249 52.037 0.078 0.000 0.840 178 A CB 0.118 19.154 19.000 0.060 0.000 1.179 178 A HN 1.367 nan 8.150 nan 0.000 0.504 179 A N 2.564 125.413 122.820 0.050 0.000 2.613 179 A HA 0.440 4.760 4.320 -0.000 0.000 0.230 179 A C 1.035 178.632 177.584 0.023 0.000 1.051 179 A CA 1.068 53.124 52.037 0.031 0.000 0.754 179 A CB -0.456 18.561 19.000 0.028 0.000 0.979 179 A HN 1.518 nan 8.150 nan 0.000 0.510 180 T N -0.390 114.174 114.554 0.016 0.000 2.844 180 T HA 0.832 5.182 4.350 -0.000 0.000 0.274 180 T C 0.893 175.598 174.700 0.008 0.000 0.991 180 T CA 0.197 62.305 62.100 0.012 0.000 0.983 180 T CB 0.820 69.695 68.868 0.011 0.000 1.310 180 T HN 2.617 nan 8.240 nan 0.000 0.596 181 G N 0.642 109.446 108.800 0.007 0.000 2.598 181 G HA2 0.078 4.037 3.960 -0.000 0.000 0.244 181 G HA3 0.078 4.037 3.960 -0.000 0.000 0.244 181 G C -0.152 174.750 174.900 0.003 0.000 1.302 181 G CA -0.086 45.017 45.100 0.005 0.000 0.903 181 G HN 1.773 nan 8.290 nan 0.000 0.575 182 T N -1.653 112.902 114.554 0.001 0.000 2.887 182 T HA 0.899 5.249 4.350 -0.000 0.000 0.288 182 T C 0.119 174.815 174.700 -0.006 0.000 1.021 182 T CA 0.536 62.635 62.100 -0.001 0.000 1.000 182 T CB 1.969 70.837 68.868 0.000 0.000 1.034 182 T HN 2.229 nan 8.240 nan 0.000 0.467 183 A N 1.914 124.728 122.820 -0.011 0.000 2.294 183 A HA 0.808 5.128 4.320 -0.000 0.000 0.330 183 A C -0.309 177.261 177.584 -0.023 0.000 1.133 183 A CA -0.854 51.170 52.037 -0.021 0.000 0.836 183 A CB 0.810 19.796 19.000 -0.024 0.000 1.190 183 A HN 0.796 nan 8.150 nan 0.000 0.492 184 N N -0.210 118.467 118.700 -0.039 0.000 2.399 184 N HA 0.403 5.142 4.740 -0.000 0.000 0.284 184 N C -1.244 174.239 175.510 -0.045 0.000 1.025 184 N CA -0.432 52.600 53.050 -0.031 0.000 0.885 184 N CB 1.216 39.690 38.487 -0.022 0.000 1.339 184 N HN 0.488 nan 8.380 nan 0.000 0.487 185 K N 1.420 121.806 120.400 -0.023 0.000 3.082 185 K HA 0.472 4.792 4.320 -0.000 0.000 0.203 185 K C 0.308 176.913 176.600 0.009 0.000 1.177 185 K CA -0.870 55.408 56.287 -0.016 0.000 1.041 185 K CB 1.093 33.585 32.500 -0.013 0.000 1.312 185 K HN 0.430 nan 8.250 nan 0.000 0.526 186 G N 0.280 109.093 108.800 0.023 0.000 2.753 186 G HA2 0.419 4.379 3.960 -0.000 0.000 0.285 186 G HA3 0.419 4.379 3.960 -0.000 0.000 0.285 186 G C -0.216 174.733 174.900 0.081 0.000 1.344 186 G CA -0.842 44.284 45.100 0.043 0.000 1.050 186 G HN 0.208 nan 8.290 nan 0.000 0.532 187 V N -2.007 117.955 119.914 0.080 0.000 2.617 187 V HA 0.499 4.619 4.120 -0.000 0.000 0.304 187 V C -0.745 175.462 176.094 0.188 0.000 1.040 187 V CA -0.157 62.202 62.300 0.098 0.000 1.149 187 V CB 0.401 32.254 31.823 0.051 0.000 0.914 187 V HN 0.569 nan 8.190 nan 0.000 0.487 188 F N 4.091 124.040 119.950 -0.002 0.000 2.902 188 F HA 0.489 5.016 4.527 -0.000 0.000 0.368 188 F C -0.506 175.291 175.800 -0.005 0.000 1.202 188 F CA -1.174 56.828 58.000 0.002 0.000 1.109 188 F CB 1.090 40.098 39.000 0.012 0.000 1.418 188 F HN 0.742 nan 8.300 nan 0.000 0.527 189 D N 4.257 124.414 120.400 -0.405 0.000 2.336 189 D HA 0.384 5.023 4.640 -0.000 0.000 0.249 189 D C 0.831 176.759 176.300 -0.621 0.000 1.213 189 D CA 0.358 54.121 54.000 -0.395 0.000 0.870 189 D CB 1.748 42.386 40.800 -0.270 0.000 1.076 189 D HN 0.608 nan 8.370 nan 0.000 0.483 190 A N 3.982 126.534 122.820 -0.446 0.000 2.235 190 A HA 0.029 4.348 4.320 -0.000 0.000 0.208 190 A C 0.703 178.171 177.584 -0.193 0.000 1.172 190 A CA 0.193 52.028 52.037 -0.337 0.000 0.786 190 A CB 0.005 18.926 19.000 -0.131 0.000 0.804 190 A HN 0.458 nan 8.150 nan 0.000 0.479 191 D N -1.682 118.596 120.400 -0.204 0.000 2.466 191 D HA 0.481 5.120 4.640 -0.000 0.000 0.262 191 D C 0.454 176.650 176.300 -0.172 0.000 1.177 191 D CA 0.128 54.043 54.000 -0.141 0.000 1.035 191 D CB 0.698 41.426 40.800 -0.121 0.000 1.105 191 D HN 0.179 nan 8.370 nan 0.000 0.551 192 L N -0.110 121.040 121.223 -0.122 0.000 2.410 192 L HA 0.497 4.836 4.340 -0.000 0.000 0.273 192 L C 1.208 177.946 176.870 -0.219 0.000 1.152 192 L CA 0.210 54.982 54.840 -0.114 0.000 0.855 192 L CB -0.383 41.653 42.059 -0.038 0.000 1.129 192 L HN 0.699 nan 8.230 nan 0.000 0.463 193 T N -1.578 112.752 114.554 -0.372 0.000 3.515 193 T HA 0.352 4.702 4.350 -0.000 0.000 0.306 193 T C -0.228 174.267 174.700 -0.341 0.000 0.881 193 T CA 0.759 62.608 62.100 -0.419 0.000 0.930 193 T CB -1.086 67.451 68.868 -0.552 0.000 1.206 193 T HN 1.494 nan 8.240 nan 0.000 0.662 194 F N 0.198 120.134 119.950 -0.023 0.000 3.152 194 F HA 0.787 5.314 4.527 -0.000 0.000 0.367 194 F C -0.292 175.503 175.800 -0.010 0.000 1.272 194 F CA -1.331 56.660 58.000 -0.015 0.000 1.172 194 F CB 0.939 39.933 39.000 -0.010 0.000 1.552 194 F HN 0.136 nan 8.300 nan 0.000 0.616 195 A N 2.187 125.131 122.820 0.206 0.000 1.990 195 A HA 0.375 4.695 4.320 -0.000 0.000 0.232 195 A C -0.215 177.411 177.584 0.070 0.000 2.680 195 A CA -0.047 52.062 52.037 0.119 0.000 2.041 195 A CB -0.986 18.087 19.000 0.121 0.000 0.411 195 A HN 0.747 nan 8.150 nan 0.000 0.918 196 V N -1.436 118.514 119.914 0.060 0.000 3.471 196 V HA 0.337 4.456 4.120 -0.000 0.000 0.258 196 V C 1.112 177.223 176.094 0.029 0.000 1.192 196 V CA 0.678 63.000 62.300 0.036 0.000 1.116 196 V CB -0.248 31.593 31.823 0.029 0.000 0.792 196 V HN 1.666 nan 8.190 nan 0.000 0.459 197 S N 0.456 116.175 115.700 0.032 0.000 3.667 197 S HA -0.025 4.445 4.470 -0.000 0.000 0.640 197 S C -0.412 174.202 174.600 0.024 0.000 0.574 197 S CA 0.680 58.897 58.200 0.027 0.000 1.432 197 S CB -1.411 61.803 63.200 0.023 0.000 0.904 197 S HN 1.281 nan 8.310 nan 0.000 0.972 198 D N 2.729 123.145 120.400 0.027 0.000 2.896 198 D HA 0.617 5.256 4.640 -0.000 0.000 0.241 198 D C -0.114 176.209 176.300 0.039 0.000 1.188 198 D CA 0.020 54.034 54.000 0.023 0.000 0.879 198 D CB 1.472 42.276 40.800 0.008 0.000 1.553 198 D HN 0.470 nan 8.370 nan 0.000 0.515 199 T N 2.451 117.032 114.554 0.045 0.000 2.961 199 T HA 0.206 4.556 4.350 -0.000 0.000 0.270 199 T C 0.152 174.930 174.700 0.129 0.000 0.926 199 T CA 0.465 62.612 62.100 0.078 0.000 1.112 199 T CB -1.375 67.529 68.868 0.060 0.000 0.926 199 T HN 0.629 nan 8.240 nan 0.000 0.612 200 Y N 3.268 123.570 120.300 0.003 0.000 2.975 200 Y HA -0.295 4.255 4.550 -0.000 0.000 0.194 200 Y C 1.116 177.019 175.900 0.005 0.000 1.437 200 Y CA 0.558 58.660 58.100 0.003 0.000 0.863 200 Y CB -1.488 36.972 38.460 0.001 0.000 1.368 200 Y HN 0.779 nan 8.280 nan 0.000 0.365 201 T N 0.186 114.601 114.554 -0.232 0.000 2.640 201 T HA 0.045 4.394 4.350 -0.000 0.000 0.316 201 T C 1.073 175.500 174.700 -0.456 0.000 1.036 201 T CA 0.365 62.323 62.100 -0.237 0.000 1.009 201 T CB 1.083 69.868 68.868 -0.139 0.000 1.017 201 T HN 0.636 nan 8.240 nan 0.000 0.530 202 Q N 0.151 119.790 119.800 -0.269 0.000 2.181 202 Q HA -0.006 4.334 4.340 -0.000 0.000 0.205 202 Q C 1.533 177.358 176.000 -0.292 0.000 0.980 202 Q CA 1.879 57.531 55.803 -0.253 0.000 0.862 202 Q CB -0.376 28.294 28.738 -0.113 0.000 0.905 202 Q HN 0.728 nan 8.270 nan 0.000 0.429 203 S N -2.557 113.002 115.700 -0.236 0.000 4.167 203 S HA 0.523 4.992 4.470 -0.000 0.000 0.194 203 S C 0.987 175.492 174.600 -0.159 0.000 1.053 203 S CA 0.286 58.389 58.200 -0.163 0.000 1.663 203 S CB -0.476 62.680 63.200 -0.073 0.000 0.938 203 S HN 0.402 nan 8.310 nan 0.000 0.804 204 E N 0.593 120.753 120.200 -0.066 0.000 3.871 204 E HA -0.359 3.991 4.350 -0.000 0.000 0.251 204 E C 1.178 177.772 176.600 -0.011 0.000 1.260 204 E CA 1.983 58.370 56.400 -0.023 0.000 2.039 204 E CB -2.423 nan 29.700 nan 0.000 1.794 204 E HN 0.535 nan 8.360 nan 0.000 0.307 205 I N 2.795 123.353 120.570 -0.019 0.000 2.623 205 I HA -0.254 3.916 4.170 -0.000 0.000 0.261 205 I C 2.658 178.788 176.117 0.021 0.000 1.204 205 I CA 2.085 63.400 61.300 0.025 0.000 1.444 205 I CB -0.179 37.902 38.000 0.134 0.000 1.094 205 I HN 0.697 nan 8.210 nan 0.000 0.451 206 Q N 0.189 119.997 119.800 0.013 0.000 2.356 206 Q HA 0.216 4.556 4.340 -0.000 0.000 0.205 206 Q C 1.888 177.896 176.000 0.013 0.000 0.901 206 Q CA 0.811 56.626 55.803 0.020 0.000 0.938 206 Q CB 0.176 28.932 28.738 0.030 0.000 1.081 206 Q HN 0.470 nan 8.270 nan 0.000 0.517 207 A N 1.999 124.830 122.820 0.019 0.000 2.044 207 A HA 0.047 4.366 4.320 -0.000 0.000 0.213 207 A C 2.095 179.722 177.584 0.070 0.000 1.169 207 A CA 0.245 52.330 52.037 0.081 0.000 0.724 207 A CB -0.189 18.887 19.000 0.126 0.000 0.840 207 A HN 0.369 nan 8.150 nan 0.000 0.463 208 I N -1.694 118.771 120.570 -0.175 0.000 2.830 208 I HA -0.007 4.163 4.170 -0.000 0.000 0.263 208 I C 2.108 178.053 176.117 -0.287 0.000 1.230 208 I CA 1.306 62.225 61.300 -0.634 0.000 1.480 208 I CB -1.745 35.834 38.000 -0.702 0.000 1.095 208 I HN 0.197 nan 8.210 nan 0.000 0.455 209 A N 2.103 124.859 122.820 -0.107 0.000 1.832 209 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 209 A C 2.207 179.806 177.584 0.025 0.000 1.204 209 A CA 1.414 53.433 52.037 -0.031 0.000 0.606 209 A CB -0.944 18.050 19.000 -0.009 0.000 0.849 209 A HN 0.403 nan 8.150 nan 0.000 0.445 210 N N 0.410 119.143 118.700 0.054 0.000 2.272 210 N HA -0.128 4.611 4.740 -0.000 0.000 0.185 210 N C 1.577 177.159 175.510 0.121 0.000 1.014 210 N CA 1.448 54.545 53.050 0.079 0.000 0.870 210 N CB -0.223 38.313 38.487 0.082 0.000 0.975 210 N HN 0.428 nan 8.380 nan 0.000 0.433 211 A N 0.124 123.052 122.820 0.180 0.000 2.095 211 A HA 0.120 4.439 4.320 -0.000 0.000 0.212 211 A C 2.108 179.825 177.584 0.223 0.000 1.162 211 A CA -0.027 52.175 52.037 0.274 0.000 0.753 211 A CB -0.165 19.151 19.000 0.526 0.000 0.840 211 A HN 0.304 nan 8.150 nan 0.000 0.468 212 L N -0.300 120.988 121.223 0.107 0.000 2.395 212 L HA 0.051 4.391 4.340 -0.000 0.000 0.218 212 L C 1.700 178.602 176.870 0.054 0.000 1.130 212 L CA 1.074 55.949 54.840 0.057 0.000 0.826 212 L CB -0.168 41.884 42.059 -0.013 0.000 0.941 212 L HN 0.439 nan 8.230 nan 0.000 0.451 213 I N -1.701 118.905 120.570 0.061 0.000 2.927 213 I HA -0.123 4.047 4.170 -0.000 0.000 0.268 213 I C 2.209 178.353 176.117 0.044 0.000 1.153 213 I CA 0.457 61.783 61.300 0.043 0.000 1.459 213 I CB -0.281 37.742 38.000 0.039 0.000 1.149 213 I HN -0.019 nan 8.210 nan 0.000 0.443 214 T N 0.281 114.882 114.554 0.077 0.000 3.007 214 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 214 T C 1.733 176.436 174.700 0.005 0.000 1.107 214 T CA 1.291 63.432 62.100 0.068 0.000 1.118 214 T CB -0.120 68.834 68.868 0.142 0.000 0.889 214 T HN 0.332 nan 8.240 nan 0.000 0.506 215 E N 0.078 120.298 120.200 0.033 0.000 2.170 215 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 215 E C 2.348 178.914 176.600 -0.056 0.000 0.981 215 E CA 0.293 56.670 56.400 -0.038 0.000 0.830 215 E CB 0.214 29.965 29.700 0.085 0.000 0.775 215 E HN 0.208 nan 8.360 nan 0.000 0.470 216 R N 0.456 120.946 120.500 -0.018 0.000 2.148 216 R HA -0.026 4.314 4.340 -0.000 0.000 0.223 216 R C 2.200 178.481 176.300 -0.032 0.000 1.088 216 R CA 0.692 56.781 56.100 -0.018 0.000 0.985 216 R CB -0.140 30.159 30.300 -0.003 0.000 0.880 216 R HN 0.209 nan 8.270 nan 0.000 0.451 217 R N 0.371 120.846 120.500 -0.040 0.000 2.062 217 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 217 R C 2.244 178.494 176.300 -0.083 0.000 1.128 217 R CA 0.645 56.717 56.100 -0.046 0.000 0.960 217 R CB -0.479 29.802 30.300 -0.033 0.000 0.855 217 R HN -0.032 nan 8.270 nan 0.000 0.432 218 R N 1.648 122.058 120.500 -0.150 0.000 2.136 218 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 218 R C 2.152 178.364 176.300 -0.147 0.000 1.131 218 R CA 2.749 58.709 56.100 -0.233 0.000 0.937 218 R CB -1.373 28.638 30.300 -0.481 0.000 0.863 218 R HN 0.343 nan 8.270 nan 0.000 0.435 219 T N 1.181 115.667 114.554 -0.112 0.000 2.699 219 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 219 T C 1.766 176.449 174.700 -0.029 0.000 1.036 219 T CA 1.569 63.638 62.100 -0.052 0.000 1.147 219 T CB -0.262 68.592 68.868 -0.023 0.000 0.862 219 T HN 0.211 nan 8.240 nan 0.000 0.446 220 K N 1.587 121.968 120.400 -0.032 0.000 2.097 220 K HA 0.086 4.406 4.320 -0.000 0.000 0.206 220 K C 1.475 178.061 176.600 -0.023 0.000 1.049 220 K CA 0.745 57.023 56.287 -0.015 0.000 0.933 220 K CB -0.520 31.972 32.500 -0.013 0.000 0.717 220 K HN 0.430 nan 8.250 nan 0.000 0.442 224 D N 2.171 122.563 120.400 -0.013 0.000 2.158 224 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 224 D C 1.719 178.011 176.300 -0.012 0.000 0.995 224 D CA 1.751 55.743 54.000 -0.012 0.000 0.846 224 D CB -0.125 40.672 40.800 -0.005 0.000 0.941 224 D HN 0.292 nan 8.370 nan 0.000 0.456 225 A N 0.255 123.064 122.820 -0.019 0.000 1.929 225 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 225 A C 2.004 179.559 177.584 -0.048 0.000 1.176 225 A CA 0.570 52.602 52.037 -0.009 0.000 0.628 225 A CB -0.461 18.522 19.000 -0.028 0.000 0.816 225 A HN 0.174 nan 8.150 nan 0.000 0.444 226 L N -0.683 120.480 121.223 -0.100 0.000 2.265 226 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 226 L C 2.936 179.722 176.870 -0.139 0.000 1.117 226 L CA 1.975 56.717 54.840 -0.164 0.000 0.782 226 L CB -1.000 40.955 42.059 -0.173 0.000 0.914 226 L HN 0.623 nan 8.230 nan 0.000 0.441 227 R N -1.261 119.186 120.500 -0.089 0.000 2.334 227 R HA 0.406 4.746 4.340 -0.000 0.000 0.212 227 R C 1.961 178.253 176.300 -0.014 0.000 0.897 227 R CA 0.821 56.877 56.100 -0.073 0.000 1.056 227 R CB -0.653 nan 30.300 nan 0.000 1.046 227 R HN 0.368 nan 8.270 nan 0.000 0.513 228 A N 0.116 122.957 122.820 0.035 0.000 1.872 228 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 228 A C 2.000 179.603 177.584 0.032 0.000 1.187 228 A CA 1.466 53.527 52.037 0.040 0.000 0.614 228 A CB -0.526 nan 19.000 nan 0.000 0.826 228 A HN 0.629 nan 8.150 nan 0.000 0.442 229 H N -0.765 118.265 119.070 -0.067 0.000 2.518 229 H HA 0.106 4.662 4.556 -0.000 0.000 0.292 229 H C 1.792 177.074 175.328 -0.076 0.000 1.068 229 H CA 1.130 57.134 56.048 -0.072 0.000 1.275 229 H CB -0.196 29.518 29.762 -0.080 0.000 1.375 229 H HN 0.672 nan 8.280 nan 0.000 0.563 230 G N -0.374 108.442 108.800 0.027 0.000 2.189 230 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.267 230 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.267 230 G C 1.199 176.064 174.900 -0.058 0.000 0.975 230 G CA 0.548 45.631 45.100 -0.029 0.000 0.644 230 G HN 0.303 nan 8.290 nan 0.000 0.537 231 L N 0.289 121.483 121.223 -0.048 0.000 2.089 231 L HA 0.083 4.423 4.340 -0.000 0.000 0.213 231 L C 1.792 178.525 176.870 -0.229 0.000 1.079 231 L CA 2.032 56.808 54.840 -0.106 0.000 0.758 231 L CB -0.713 41.273 42.059 -0.122 0.000 0.891 231 L HN 0.660 nan 8.230 nan 0.000 0.433 232 I N -3.502 116.866 120.570 -0.337 0.000 2.802 232 I HA 0.301 4.471 4.170 -0.000 0.000 0.298 232 I C -0.137 175.750 176.117 -0.383 0.000 1.176 232 I CA -1.259 59.700 61.300 -0.567 0.000 1.025 232 I CB 1.075 38.312 38.000 -1.271 0.000 1.243 232 I HN -0.134 nan 8.210 nan 0.000 0.424 233 D N 0.000 120.216 120.400 -0.307 0.000 6.856 233 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 233 D CA 0.000 53.932 54.000 -0.113 0.000 0.868 233 D CB 0.000 40.800 40.800 0.001 0.000 0.688 233 D HN 0.000 nan 8.370 nan 0.000 0.683