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 5nll_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIVYWSGTG NTEKMAELIA KGIIESGKDV NTINVSDVNI DELLNEDILI DATA SEQUENCE LGCSAMGDEV LEESEFEPFI EEISTKISGK KVALFGSYGW GDGKWMRDFE DATA SEQUENCE ERMNGYGCVV VETPLIVQNE PDEAEQDCIE FGKKIANI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 K N 1.190 121.635 120.400 0.075 0.000 2.501 2 K HA 0.760 5.079 4.320 -0.001 0.000 0.252 2 K C -1.763 174.928 176.600 0.152 0.000 0.934 2 K CA -0.575 55.774 56.287 0.103 0.000 0.797 2 K CB 2.811 35.372 32.500 0.101 0.000 1.270 2 K HN 0.478 nan 8.250 nan 0.000 0.431 3 I N 2.669 123.353 120.570 0.189 0.000 2.389 3 I HA 0.309 4.479 4.170 -0.001 0.000 0.288 3 I C -0.755 175.573 176.117 0.351 0.000 0.999 3 I CA -1.107 60.372 61.300 0.299 0.000 1.129 3 I CB 1.843 40.010 38.000 0.278 0.000 1.288 3 I HN 0.171 nan 8.210 nan 0.000 0.444 4 V N 7.399 127.539 119.914 0.377 0.000 2.459 4 V HA 0.538 4.657 4.120 -0.001 0.000 0.295 4 V C -0.867 175.464 176.094 0.396 0.000 1.029 4 V CA -0.593 61.848 62.300 0.235 0.000 0.874 4 V CB 1.479 33.341 31.823 0.065 0.000 0.985 4 V HN 0.669 nan 8.190 nan 0.000 0.438 5 Y N 2.176 122.619 120.300 0.239 0.000 2.670 5 Y HA 0.785 5.335 4.550 -0.001 0.000 0.334 5 Y C -1.612 174.431 175.900 0.238 0.000 1.185 5 Y CA -1.925 56.314 58.100 0.233 0.000 1.053 5 Y CB 1.379 39.954 38.460 0.193 0.000 1.298 5 Y HN 0.627 nan 8.280 nan 0.000 0.459 6 W N 1.889 123.229 121.300 0.065 0.000 2.785 6 W HA 0.741 5.400 4.660 -0.001 0.000 0.333 6 W C -1.502 175.085 176.519 0.113 0.000 1.062 6 W CA -0.719 56.639 57.345 0.023 0.000 1.233 6 W CB 2.293 31.766 29.460 0.021 0.000 1.413 6 W HN 0.749 nan 8.180 nan 0.000 0.489 7 S N 3.202 118.429 115.700 -0.790 0.000 2.614 7 S HA 0.474 4.943 4.470 -0.001 0.000 0.275 7 S C 0.342 174.207 174.600 -1.225 0.000 1.161 7 S CA -0.003 57.790 58.200 -0.679 0.000 0.969 7 S CB 1.133 64.235 63.200 -0.163 0.000 1.059 7 S HN 0.875 nan 8.310 nan 0.000 0.482 8 G N 1.525 109.705 108.800 -1.034 0.000 2.595 8 G HA2 0.092 4.051 3.960 -0.001 0.000 0.213 8 G HA3 0.092 4.051 3.960 -0.001 0.000 0.213 8 G C 1.044 175.797 174.900 -0.244 0.000 1.141 8 G CA 0.980 45.716 45.100 -0.607 0.000 0.806 8 G HN 0.948 nan 8.290 nan 0.000 0.530 9 T N -4.804 109.639 114.554 -0.186 0.000 3.058 9 T HA 0.434 4.783 4.350 -0.001 0.000 0.278 9 T C 1.551 176.189 174.700 -0.103 0.000 0.974 9 T CA 0.908 62.944 62.100 -0.107 0.000 0.893 9 T CB 0.704 69.536 68.868 -0.060 0.000 1.138 9 T HN 1.279 nan 8.240 nan 0.000 0.529 10 G N 1.655 110.376 108.800 -0.131 0.000 2.184 10 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.206 10 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.206 10 G C 0.849 175.696 174.900 -0.089 0.000 0.995 10 G CA 0.202 45.240 45.100 -0.103 0.000 0.651 10 G HN 0.420 nan 8.290 nan 0.000 0.511 11 N N 0.749 119.400 118.700 -0.082 0.000 2.106 11 N HA -0.038 4.701 4.740 -0.001 0.000 0.188 11 N C 2.211 177.704 175.510 -0.029 0.000 1.029 11 N CA 1.957 54.973 53.050 -0.057 0.000 0.848 11 N CB -0.639 37.811 38.487 -0.062 0.000 1.007 11 N HN 0.407 nan 8.380 nan 0.000 0.423 12 T N 0.975 115.519 114.554 -0.017 0.000 2.867 12 T HA -0.101 4.248 4.350 -0.001 0.000 0.268 12 T C 1.737 176.414 174.700 -0.038 0.000 1.057 12 T CA 0.905 63.039 62.100 0.058 0.000 1.136 12 T CB -0.003 68.900 68.868 0.060 0.000 0.874 12 T HN 0.390 nan 8.240 nan 0.000 0.466 13 E N 0.944 121.023 120.200 -0.201 0.000 2.077 13 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 13 E C 2.178 178.596 176.600 -0.304 0.000 0.989 13 E CA 1.185 57.289 56.400 -0.493 0.000 0.800 13 E CB -0.009 29.536 29.700 -0.258 0.000 0.746 13 E HN 0.137 nan 8.360 nan 0.000 0.452 14 K N 0.419 120.729 120.400 -0.150 0.000 2.057 14 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 14 K C 2.014 178.563 176.600 -0.084 0.000 1.049 14 K CA 1.661 57.888 56.287 -0.100 0.000 0.931 14 K CB -0.179 32.282 32.500 -0.064 0.000 0.714 14 K HN 0.192 nan 8.250 nan 0.000 0.440 15 M N -0.427 119.151 119.600 -0.037 0.000 2.108 15 M HA -0.159 4.321 4.480 -0.001 0.000 0.261 15 M C 2.208 178.422 176.300 -0.143 0.000 1.066 15 M CA 1.820 57.108 55.300 -0.020 0.000 1.107 15 M CB -0.434 32.264 32.600 0.164 0.000 1.356 15 M HN 0.265 nan 8.290 nan 0.000 0.406 16 A N 0.295 123.048 122.820 -0.112 0.000 1.908 16 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 16 A C 1.930 179.415 177.584 -0.165 0.000 1.181 16 A CA 1.891 53.812 52.037 -0.194 0.000 0.627 16 A CB -0.742 18.120 19.000 -0.230 0.000 0.818 16 A HN 0.545 nan 8.150 nan 0.000 0.445 17 E N -0.359 119.751 120.200 -0.150 0.000 2.077 17 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 17 E C 1.973 178.529 176.600 -0.074 0.000 0.989 17 E CA 1.164 57.509 56.400 -0.092 0.000 0.800 17 E CB -0.265 29.387 29.700 -0.081 0.000 0.746 17 E HN 0.642 nan 8.360 nan 0.000 0.452 18 L N 0.550 121.724 121.223 -0.082 0.000 2.056 18 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 18 L C 2.421 179.253 176.870 -0.063 0.000 1.078 18 L CA 0.832 55.636 54.840 -0.061 0.000 0.749 18 L CB -0.304 41.724 42.059 -0.052 0.000 0.901 18 L HN 0.154 nan 8.230 nan 0.000 0.433 19 I N -0.048 120.459 120.570 -0.105 0.000 2.226 19 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 19 I C 2.806 178.875 176.117 -0.079 0.000 1.100 19 I CA 1.198 62.440 61.300 -0.097 0.000 1.374 19 I CB -0.472 37.401 38.000 -0.212 0.000 1.057 19 I HN 0.210 nan 8.210 nan 0.000 0.413 20 A N 0.789 123.565 122.820 -0.073 0.000 1.902 20 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 20 A C 2.389 179.955 177.584 -0.031 0.000 1.181 20 A CA 2.036 54.050 52.037 -0.039 0.000 0.623 20 A CB -0.583 18.405 19.000 -0.019 0.000 0.818 20 A HN 0.377 nan 8.150 nan 0.000 0.443 21 K N -0.581 119.800 120.400 -0.032 0.000 2.074 21 K HA -0.149 4.170 4.320 -0.001 0.000 0.209 21 K C 2.004 178.590 176.600 -0.024 0.000 1.048 21 K CA 1.652 57.924 56.287 -0.024 0.000 0.926 21 K CB -0.594 31.891 32.500 -0.024 0.000 0.713 21 K HN 0.383 nan 8.250 nan 0.000 0.444 22 G N 1.217 110.001 108.800 -0.028 0.000 2.418 22 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 22 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 22 G C 1.505 176.384 174.900 -0.034 0.000 1.158 22 G CA 1.015 46.099 45.100 -0.027 0.000 0.771 22 G HN 0.292 nan 8.290 nan 0.000 0.545 23 I N 0.474 121.019 120.570 -0.043 0.000 2.226 23 I HA -0.127 4.042 4.170 -0.001 0.000 0.245 23 I C 2.641 178.741 176.117 -0.027 0.000 1.100 23 I CA 0.814 62.088 61.300 -0.042 0.000 1.374 23 I CB -0.148 37.826 38.000 -0.044 0.000 1.057 23 I HN 0.150 nan 8.210 nan 0.000 0.413 24 I N 0.385 120.942 120.570 -0.021 0.000 2.252 24 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 24 I C 2.371 178.480 176.117 -0.013 0.000 1.102 24 I CA 1.416 62.708 61.300 -0.014 0.000 1.385 24 I CB -0.400 37.594 38.000 -0.010 0.000 1.064 24 I HN 0.227 nan 8.210 nan 0.000 0.414 25 E N 0.343 120.534 120.200 -0.015 0.000 2.204 25 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 25 E C 2.027 178.619 176.600 -0.014 0.000 0.990 25 E CA 1.126 57.519 56.400 -0.013 0.000 0.821 25 E CB -0.038 29.654 29.700 -0.013 0.000 0.750 25 E HN 0.327 nan 8.360 nan 0.000 0.477 26 S N -0.949 114.740 115.700 -0.018 0.000 2.607 26 S HA 0.075 4.545 4.470 -0.001 0.000 0.224 26 S C 1.239 175.829 174.600 -0.016 0.000 0.969 26 S CA 0.592 58.781 58.200 -0.019 0.000 0.927 26 S CB 0.529 63.714 63.200 -0.026 0.000 0.772 26 S HN 0.540 nan 8.310 nan 0.000 0.533 27 G N 1.162 109.954 108.800 -0.013 0.000 2.179 27 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.220 27 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.220 27 G C -0.061 174.834 174.900 -0.010 0.000 0.990 27 G CA -0.307 44.787 45.100 -0.010 0.000 0.646 27 G HN 0.459 nan 8.290 nan 0.000 0.517 28 K N 0.146 120.539 120.400 -0.012 0.000 2.139 28 K HA 0.572 4.891 4.320 -0.001 0.000 0.243 28 K C -0.994 175.602 176.600 -0.007 0.000 0.983 28 K CA -0.846 55.435 56.287 -0.010 0.000 0.890 28 K CB 1.273 33.764 32.500 -0.015 0.000 1.090 28 K HN 0.081 nan 8.250 nan 0.000 0.445 29 D N 0.638 121.037 120.400 -0.002 0.000 2.181 29 D HA 0.483 5.122 4.640 -0.001 0.000 0.248 29 D C -1.652 174.653 176.300 0.007 0.000 1.020 29 D CA -0.512 53.490 54.000 0.004 0.000 0.891 29 D CB 1.594 42.398 40.800 0.007 0.000 1.187 29 D HN 0.175 nan 8.370 nan 0.000 0.443 30 V N 2.463 122.385 119.914 0.013 0.000 3.098 30 V HA 0.499 4.618 4.120 -0.001 0.000 0.294 30 V C -1.863 174.252 176.094 0.035 0.000 1.351 30 V CA -0.695 61.619 62.300 0.024 0.000 0.999 30 V CB 2.104 33.937 31.823 0.016 0.000 1.104 30 V HN 0.717 nan 8.190 nan 0.000 0.438 31 N N 2.080 120.811 118.700 0.052 0.000 2.284 31 N HA 0.710 5.450 4.740 -0.001 0.000 0.300 31 N C -0.926 174.643 175.510 0.098 0.000 1.047 31 N CA -0.489 52.599 53.050 0.063 0.000 0.821 31 N CB 2.104 40.625 38.487 0.056 0.000 1.337 31 N HN 0.826 nan 8.380 nan 0.000 0.482 32 T N -0.843 113.784 114.554 0.121 0.000 2.795 32 T HA 0.728 5.077 4.350 -0.001 0.000 0.282 32 T C -0.287 174.540 174.700 0.211 0.000 0.980 32 T CA -0.587 61.640 62.100 0.211 0.000 1.012 32 T CB 0.054 69.059 68.868 0.229 0.000 0.936 32 T HN 0.326 nan 8.240 nan 0.000 0.457 33 I N 3.377 124.066 120.570 0.197 0.000 2.466 33 I HA 0.357 4.526 4.170 -0.001 0.000 0.289 33 I C 0.209 176.208 176.117 -0.197 0.000 1.026 33 I CA -0.929 60.393 61.300 0.036 0.000 1.078 33 I CB 1.960 39.962 38.000 0.004 0.000 1.249 33 I HN 0.681 nan 8.210 nan 0.000 0.429 34 N N 4.084 122.587 118.700 -0.330 0.000 2.518 34 N HA 0.039 4.778 4.740 -0.001 0.000 0.266 34 N C 1.085 176.364 175.510 -0.385 0.000 1.196 34 N CA 0.188 52.839 53.050 -0.666 0.000 0.947 34 N CB 1.897 40.146 38.487 -0.396 0.000 1.098 34 N HN 0.587 nan 8.380 nan 0.000 0.450 35 V N 3.452 123.153 119.914 -0.355 0.000 2.546 35 V HA -0.261 3.859 4.120 -0.001 0.000 0.254 35 V C 2.213 178.189 176.094 -0.197 0.000 1.076 35 V CA 2.761 64.874 62.300 -0.312 0.000 1.087 35 V CB -0.638 31.076 31.823 -0.182 0.000 0.674 35 V HN 0.854 nan 8.190 nan 0.000 0.470 36 S N -0.665 114.978 115.700 -0.094 0.000 2.423 36 S HA -0.136 4.333 4.470 -0.001 0.000 0.231 36 S C 1.356 175.924 174.600 -0.053 0.000 1.014 36 S CA 1.303 59.480 58.200 -0.038 0.000 0.965 36 S CB -0.336 62.865 63.200 0.002 0.000 0.785 36 S HN 0.719 nan 8.310 nan 0.000 0.495 37 D N 0.960 121.311 120.400 -0.082 0.000 2.363 37 D HA 0.287 4.926 4.640 -0.001 0.000 0.214 37 D C 0.261 176.527 176.300 -0.055 0.000 1.093 37 D CA -0.073 53.894 54.000 -0.055 0.000 0.837 37 D CB 0.418 41.191 40.800 -0.046 0.000 0.948 37 D HN 0.284 nan 8.370 nan 0.000 0.507 38 V N 1.536 121.394 119.914 -0.093 0.000 2.811 38 V HA 0.096 4.216 4.120 -0.001 0.000 0.302 38 V C 0.127 176.219 176.094 -0.003 0.000 1.063 38 V CA -0.329 61.928 62.300 -0.071 0.000 1.088 38 V CB 1.451 33.166 31.823 -0.179 0.000 0.982 38 V HN 0.078 nan 8.190 nan 0.000 0.485 39 N N 6.143 124.859 118.700 0.027 0.000 2.518 39 N HA 0.182 4.921 4.740 -0.001 0.000 0.254 39 N C 0.759 176.312 175.510 0.072 0.000 0.979 39 N CA -0.626 52.449 53.050 0.042 0.000 0.930 39 N CB 1.226 39.731 38.487 0.030 0.000 1.152 39 N HN 0.540 nan 8.380 nan 0.000 0.505 40 I N 2.358 122.982 120.570 0.091 0.000 2.113 40 I HA -0.301 3.868 4.170 -0.001 0.000 0.242 40 I C 1.554 177.707 176.117 0.061 0.000 1.064 40 I CA 1.400 62.761 61.300 0.102 0.000 1.320 40 I CB -0.817 37.223 38.000 0.068 0.000 1.028 40 I HN 0.558 nan 8.210 nan 0.000 0.406 41 D N 0.654 121.077 120.400 0.039 0.000 2.149 41 D HA -0.204 4.435 4.640 -0.001 0.000 0.198 41 D C 2.055 178.373 176.300 0.030 0.000 0.990 41 D CA 1.270 55.285 54.000 0.025 0.000 0.839 41 D CB -0.130 40.680 40.800 0.017 0.000 0.948 41 D HN 0.541 nan 8.370 nan 0.000 0.460 42 E N 0.103 120.325 120.200 0.037 0.000 2.152 42 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 42 E C 2.187 178.816 176.600 0.048 0.000 0.983 42 E CA 0.035 56.457 56.400 0.037 0.000 0.818 42 E CB -0.008 29.712 29.700 0.035 0.000 0.758 42 E HN 0.109 nan 8.360 nan 0.000 0.467 43 L N 1.052 122.315 121.223 0.067 0.000 2.083 43 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 43 L C 2.015 178.928 176.870 0.072 0.000 1.083 43 L CA 1.435 56.329 54.840 0.090 0.000 0.752 43 L CB -0.225 41.923 42.059 0.148 0.000 0.899 43 L HN 0.082 nan 8.230 nan 0.000 0.433 44 L N -0.303 120.951 121.223 0.051 0.000 2.549 44 L HA -0.107 4.232 4.340 -0.001 0.000 0.229 44 L C 1.655 178.539 176.870 0.024 0.000 1.158 44 L CA 0.306 55.163 54.840 0.029 0.000 0.842 44 L CB -0.765 41.300 42.059 0.010 0.000 0.952 44 L HN 0.356 nan 8.230 nan 0.000 0.452 45 N N -0.560 118.156 118.700 0.028 0.000 2.463 45 N HA -0.019 4.720 4.740 -0.001 0.000 0.181 45 N C 0.514 176.039 175.510 0.024 0.000 1.078 45 N CA 0.416 53.479 53.050 0.022 0.000 0.902 45 N CB 0.204 38.704 38.487 0.021 0.000 0.970 45 N HN 0.275 nan 8.380 nan 0.000 0.451 46 E N 1.431 121.652 120.200 0.034 0.000 2.392 46 E HA -0.043 4.306 4.350 -0.001 0.000 0.264 46 E C 0.729 177.346 176.600 0.029 0.000 1.024 46 E CA -0.042 56.379 56.400 0.036 0.000 0.903 46 E CB 0.785 30.517 29.700 0.053 0.000 0.963 46 E HN 0.300 nan 8.360 nan 0.000 0.432 47 D N 2.377 122.790 120.400 0.022 0.000 2.103 47 D HA -0.110 4.529 4.640 -0.001 0.000 0.199 47 D C 0.815 177.125 176.300 0.017 0.000 0.978 47 D CA 1.092 55.100 54.000 0.014 0.000 0.829 47 D CB 0.160 40.964 40.800 0.007 0.000 0.981 47 D HN 0.290 nan 8.370 nan 0.000 0.464 48 I N 0.553 121.137 120.570 0.023 0.000 2.465 48 I HA 0.278 4.447 4.170 -0.001 0.000 0.291 48 I C -0.595 175.557 176.117 0.058 0.000 1.014 48 I CA -0.891 60.425 61.300 0.027 0.000 1.093 48 I CB 2.525 40.528 38.000 0.004 0.000 1.267 48 I HN -0.182 nan 8.210 nan 0.000 0.431 49 L N 7.007 128.276 121.223 0.078 0.000 2.265 49 L HA 0.536 4.875 4.340 -0.001 0.000 0.289 49 L C -0.559 176.414 176.870 0.172 0.000 1.033 49 L CA -0.485 54.435 54.840 0.133 0.000 0.814 49 L CB 1.320 43.460 42.059 0.135 0.000 1.203 49 L HN 0.469 nan 8.230 nan 0.000 0.423 50 I N 5.377 126.086 120.570 0.231 0.000 2.328 50 I HA 0.365 4.534 4.170 -0.001 0.000 0.287 50 I C -0.511 175.910 176.117 0.505 0.000 1.012 50 I CA -0.177 61.321 61.300 0.330 0.000 1.195 50 I CB 1.055 39.205 38.000 0.251 0.000 1.350 50 I HN 0.387 nan 8.210 nan 0.000 0.464 51 L N 6.084 127.625 121.223 0.530 0.000 2.341 51 L HA 0.847 5.186 4.340 -0.001 0.000 0.278 51 L C 0.246 177.271 176.870 0.259 0.000 1.005 51 L CA -0.549 54.626 54.840 0.558 0.000 0.818 51 L CB 1.921 44.371 42.059 0.651 0.000 1.259 51 L HN 0.638 nan 8.230 nan 0.000 0.418 52 G N 0.926 109.643 108.800 -0.138 0.000 2.571 52 G HA2 0.641 4.601 3.960 -0.001 0.000 0.304 52 G HA3 0.641 4.601 3.960 -0.001 0.000 0.304 52 G C -1.888 172.679 174.900 -0.556 0.000 1.314 52 G CA -0.487 43.989 45.100 -1.040 0.000 0.975 52 G HN 0.684 nan 8.290 nan 0.000 0.485 53 C N 1.491 120.519 119.300 -0.454 0.000 3.199 53 C HA 0.702 5.162 4.460 -0.001 0.000 0.392 53 C C 0.440 175.452 174.990 0.037 0.000 1.050 53 C CA -0.380 58.397 59.018 -0.403 0.000 1.222 53 C CB 0.657 27.665 27.740 -1.219 0.000 1.595 53 C HN 1.216 nan 8.230 nan 0.000 0.560 54 S N 3.696 119.422 115.700 0.044 0.000 2.608 54 S HA 0.625 5.094 4.470 -0.001 0.000 0.261 54 S C 0.261 174.537 174.600 -0.541 0.000 1.314 54 S CA 0.095 58.220 58.200 -0.125 0.000 0.992 54 S CB 0.992 64.151 63.200 -0.068 0.000 0.935 54 S HN 1.907 nan 8.310 nan 0.000 0.564 55 A N 2.671 124.757 122.820 -1.224 0.000 2.396 55 A HA 0.519 4.839 4.320 -0.001 0.000 0.279 55 A C 0.221 177.408 177.584 -0.662 0.000 1.165 55 A CA -0.472 50.681 52.037 -1.474 0.000 0.824 55 A CB -0.443 17.554 19.000 -1.671 0.000 1.100 55 A HN 0.727 nan 8.150 nan 0.000 0.516 56 M N 1.837 121.186 119.600 -0.419 0.000 2.649 56 M HA 0.426 4.906 4.480 -0.001 0.000 0.294 56 M C 0.856 177.068 176.300 -0.146 0.000 1.206 56 M CA -0.528 54.630 55.300 -0.236 0.000 0.928 56 M CB 1.107 33.579 32.600 -0.213 0.000 1.571 56 M HN 0.715 nan 8.290 nan 0.000 0.501 57 G N 0.607 109.375 108.800 -0.052 0.000 2.364 57 G HA2 0.315 4.274 3.960 -0.001 0.000 0.267 57 G HA3 0.315 4.274 3.960 -0.001 0.000 0.267 57 G C -1.163 173.745 174.900 0.013 0.000 1.233 57 G CA -0.093 45.021 45.100 0.023 0.000 0.885 57 G HN 0.696 nan 8.290 nan 0.000 0.490 58 D N 1.618 122.037 120.400 0.032 0.000 2.453 58 D HA 0.322 4.961 4.640 -0.001 0.000 0.238 58 D C 0.088 176.416 176.300 0.046 0.000 1.088 58 D CA -0.286 53.751 54.000 0.062 0.000 0.854 58 D CB 0.494 41.347 40.800 0.088 0.000 1.076 58 D HN 0.327 nan 8.370 nan 0.000 0.533 59 E N 0.910 121.116 120.200 0.011 0.000 2.340 59 E HA -0.140 4.209 4.350 -0.001 0.000 0.240 59 E C -0.602 176.065 176.600 0.113 0.000 1.154 59 E CA 0.779 57.214 56.400 0.057 0.000 0.717 59 E CB -1.790 27.969 29.700 0.098 0.000 1.250 59 E HN 0.342 nan 8.360 nan 0.000 0.386 60 V N -3.745 116.199 119.914 0.049 0.000 3.141 60 V HA 0.656 4.775 4.120 -0.001 0.000 0.312 60 V C 0.729 176.844 176.094 0.034 0.000 1.157 60 V CA -1.342 60.993 62.300 0.059 0.000 1.041 60 V CB 2.268 34.096 31.823 0.008 0.000 1.071 60 V HN 0.123 nan 8.190 nan 0.000 0.441 61 L N 1.329 122.561 121.223 0.014 0.000 2.452 61 L HA 0.353 4.692 4.340 -0.001 0.000 0.267 61 L C 0.940 177.726 176.870 -0.141 0.000 1.188 61 L CA -0.062 54.745 54.840 -0.057 0.000 0.821 61 L CB 0.448 42.474 42.059 -0.056 0.000 1.102 61 L HN 0.819 nan 8.230 nan 0.000 0.470 62 E N 1.995 122.028 120.200 -0.279 0.000 2.480 62 E HA -0.088 4.261 4.350 -0.001 0.000 0.258 62 E C 0.318 176.729 176.600 -0.315 0.000 0.984 62 E CA 0.401 56.498 56.400 -0.504 0.000 0.930 62 E CB 0.804 29.791 29.700 -1.189 0.000 0.936 62 E HN 0.554 nan 8.360 nan 0.000 0.466 63 E N 1.886 121.927 120.200 -0.265 0.000 2.230 63 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 63 E C 1.721 178.242 176.600 -0.131 0.000 0.987 63 E CA 1.006 57.316 56.400 -0.151 0.000 0.841 63 E CB 0.168 29.806 29.700 -0.103 0.000 0.783 63 E HN 0.572 nan 8.360 nan 0.000 0.481 64 S N 0.105 115.699 115.700 -0.175 0.000 2.458 64 S HA 0.016 4.485 4.470 -0.001 0.000 0.223 64 S C 1.601 176.159 174.600 -0.070 0.000 1.019 64 S CA 0.482 58.624 58.200 -0.098 0.000 0.937 64 S CB 0.198 63.361 63.200 -0.062 0.000 0.788 64 S HN 0.160 nan 8.310 nan 0.000 0.511 65 E N -0.897 119.229 120.200 -0.124 0.000 2.713 65 E HA 0.279 4.628 4.350 -0.001 0.000 0.201 65 E C 1.384 178.001 176.600 0.028 0.000 0.935 65 E CA -0.008 56.378 56.400 -0.023 0.000 1.273 65 E CB -0.285 29.457 29.700 0.069 0.000 1.221 65 E HN 0.396 nan 8.360 nan 0.000 0.547 66 F N 2.796 122.636 119.950 -0.184 0.000 2.098 66 F HA -0.092 4.434 4.527 -0.001 0.000 0.294 66 F C 2.403 178.233 175.800 0.050 0.000 1.107 66 F CA 1.819 59.805 58.000 -0.023 0.000 1.234 66 F CB 0.205 39.143 39.000 -0.102 0.000 1.002 66 F HN -0.049 nan 8.300 nan 0.000 0.472 67 E N 0.002 120.251 120.200 0.081 0.000 2.058 67 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 67 E C -0.656 175.922 176.600 -0.037 0.000 0.997 67 E CA 1.521 57.928 56.400 0.012 0.000 0.801 67 E CB -1.001 28.700 29.700 0.002 0.000 0.746 67 E HN 0.234 nan 8.360 nan 0.000 0.450 68 P HA -0.151 nan 4.420 nan 0.000 0.216 68 P C 1.055 178.337 177.300 -0.031 0.000 1.150 68 P CA 1.059 64.145 63.100 -0.022 0.000 0.837 68 P CB -0.169 31.530 31.700 -0.001 0.000 0.786 69 F N 0.106 119.950 119.950 -0.177 0.000 2.113 69 F HA -0.150 4.376 4.527 -0.001 0.000 0.297 69 F C 1.873 177.538 175.800 -0.225 0.000 1.103 69 F CA 1.381 59.254 58.000 -0.212 0.000 1.248 69 F CB -0.843 37.984 39.000 -0.289 0.000 0.999 69 F HN -0.266 nan 8.300 nan 0.000 0.475 70 I N 1.099 121.345 120.570 -0.540 0.000 2.208 70 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 70 I C 2.319 178.237 176.117 -0.332 0.000 1.097 70 I CA 1.554 62.560 61.300 -0.490 0.000 1.363 70 I CB -1.452 36.464 38.000 -0.141 0.000 1.051 70 I HN 0.348 nan 8.210 nan 0.000 0.413 71 E N 0.270 120.344 120.200 -0.211 0.000 2.106 71 E HA -0.251 4.098 4.350 -0.001 0.000 0.192 71 E C 2.097 178.555 176.600 -0.237 0.000 0.984 71 E CA 1.091 57.384 56.400 -0.178 0.000 0.806 71 E CB -0.078 29.570 29.700 -0.086 0.000 0.750 71 E HN 0.486 nan 8.360 nan 0.000 0.458 72 E N 0.832 120.894 120.200 -0.231 0.000 2.106 72 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 72 E C 2.122 178.569 176.600 -0.254 0.000 0.984 72 E CA 1.180 57.461 56.400 -0.199 0.000 0.806 72 E CB -0.047 29.574 29.700 -0.132 0.000 0.750 72 E HN 0.411 nan 8.360 nan 0.000 0.458 73 I N -1.247 119.092 120.570 -0.384 0.000 3.419 73 I HA 0.016 4.185 4.170 -0.001 0.000 0.286 73 I C 2.144 178.051 176.117 -0.350 0.000 1.268 73 I CA 0.654 61.742 61.300 -0.352 0.000 1.414 73 I CB -0.093 37.633 38.000 -0.457 0.000 1.074 73 I HN -0.023 nan 8.210 nan 0.000 0.457 74 S N 1.958 117.373 115.700 -0.475 0.000 2.392 74 S HA -0.262 4.207 4.470 -0.001 0.000 0.232 74 S C 1.975 176.252 174.600 -0.539 0.000 1.041 74 S CA 2.164 59.897 58.200 -0.778 0.000 1.026 74 S CB -1.699 60.737 63.200 -1.272 0.000 0.845 74 S HN 0.731 nan 8.310 nan 0.000 0.465 75 T N -1.476 112.877 114.554 -0.336 0.000 3.129 75 T HA 0.297 4.646 4.350 -0.001 0.000 0.251 75 T C 1.091 175.711 174.700 -0.134 0.000 1.117 75 T CA 0.112 62.091 62.100 -0.201 0.000 1.034 75 T CB -0.206 68.574 68.868 -0.147 0.000 0.968 75 T HN 0.558 nan 8.240 nan 0.000 0.526 76 K N 1.029 121.345 120.400 -0.140 0.000 2.413 76 K HA 0.405 4.724 4.320 -0.001 0.000 0.204 76 K C 1.097 177.656 176.600 -0.069 0.000 1.041 76 K CA -0.022 56.212 56.287 -0.089 0.000 1.082 76 K CB 0.415 32.864 32.500 -0.084 0.000 0.871 76 K HN 0.556 nan 8.250 nan 0.000 0.535 77 I N -3.016 117.509 120.570 -0.075 0.000 4.009 77 I HA 0.226 4.395 4.170 -0.001 0.000 0.331 77 I C 0.307 176.423 176.117 -0.002 0.000 1.462 77 I CA -0.573 60.707 61.300 -0.035 0.000 1.117 77 I CB 0.841 38.820 38.000 -0.035 0.000 1.091 77 I HN -0.181 nan 8.210 nan 0.000 0.410 78 S N 1.816 117.514 115.700 -0.004 0.000 2.546 78 S HA 0.373 4.842 4.470 -0.001 0.000 0.290 78 S C 1.492 176.098 174.600 0.009 0.000 1.290 78 S CA 1.169 59.377 58.200 0.015 0.000 1.069 78 S CB 0.191 63.397 63.200 0.009 0.000 0.846 78 S HN 0.986 nan 8.310 nan 0.000 0.495 79 G N 3.655 112.463 108.800 0.013 0.000 2.234 79 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.260 79 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.260 79 G C 0.116 175.020 174.900 0.007 0.000 0.987 79 G CA 0.573 45.678 45.100 0.008 0.000 0.625 79 G HN 0.744 nan 8.290 nan 0.000 0.532 80 K N 1.062 121.468 120.400 0.010 0.000 2.295 80 K HA 0.532 4.851 4.320 -0.001 0.000 0.270 80 K C 0.590 177.197 176.600 0.012 0.000 1.011 80 K CA 0.006 56.300 56.287 0.012 0.000 0.953 80 K CB 0.431 32.941 32.500 0.016 0.000 0.956 80 K HN 0.255 nan 8.250 nan 0.000 0.477 81 K N 1.590 121.996 120.400 0.010 0.000 2.234 81 K HA 0.320 4.639 4.320 -0.001 0.000 0.282 81 K C -0.796 175.813 176.600 0.015 0.000 1.039 81 K CA -0.733 55.557 56.287 0.005 0.000 0.928 81 K CB 1.129 33.627 32.500 -0.002 0.000 1.039 81 K HN 0.382 nan 8.250 nan 0.000 0.470 82 V N -1.204 118.716 119.914 0.009 0.000 2.876 82 V HA 0.907 5.026 4.120 -0.001 0.000 0.312 82 V C -1.162 174.946 176.094 0.023 0.000 1.085 82 V CA -0.982 61.333 62.300 0.025 0.000 0.945 82 V CB 1.837 33.665 31.823 0.008 0.000 1.017 82 V HN 0.783 nan 8.190 nan 0.000 0.428 83 A N 4.472 127.338 122.820 0.077 0.000 2.374 83 A HA 0.922 5.242 4.320 -0.001 0.000 0.305 83 A C -0.977 176.773 177.584 0.277 0.000 1.053 83 A CA -0.718 51.407 52.037 0.145 0.000 0.726 83 A CB 1.339 20.364 19.000 0.042 0.000 1.229 83 A HN 1.072 nan 8.150 nan 0.000 0.431 84 L N 2.164 123.548 121.223 0.267 0.000 2.334 84 L HA 0.915 5.254 4.340 -0.001 0.000 0.273 84 L C -0.506 176.567 176.870 0.338 0.000 1.013 84 L CA -0.720 54.227 54.840 0.179 0.000 0.816 84 L CB 1.631 43.540 42.059 -0.249 0.000 1.278 84 L HN 0.840 nan 8.230 nan 0.000 0.431 85 F N -0.532 119.493 119.950 0.125 0.000 2.741 85 F HA 0.980 5.506 4.527 -0.002 0.000 0.313 85 F C -0.392 175.517 175.800 0.182 0.000 1.153 85 F CA -0.875 57.149 58.000 0.040 0.000 0.931 85 F CB 1.711 40.712 39.000 0.001 0.000 1.335 85 F HN 0.622 nan 8.300 nan 0.000 0.460 86 G N 0.192 109.153 108.800 0.268 0.000 2.355 86 G HA2 0.484 4.443 3.960 -0.001 0.000 0.296 86 G HA3 0.484 4.443 3.960 -0.001 0.000 0.296 86 G C -2.192 172.996 174.900 0.480 0.000 1.507 86 G CA -0.387 44.916 45.100 0.337 0.000 0.823 86 G HN 0.942 nan 8.290 nan 0.000 0.569 87 S N -0.837 115.026 115.700 0.273 0.000 2.617 87 S HA 0.895 5.364 4.470 -0.001 0.000 0.283 87 S C -0.560 174.009 174.600 -0.052 0.000 1.189 87 S CA -0.521 57.762 58.200 0.137 0.000 1.036 87 S CB 0.788 63.988 63.200 0.000 0.000 1.014 87 S HN 1.489 nan 8.310 nan 0.000 0.522 88 Y N 0.237 120.370 120.300 -0.279 0.000 2.644 88 Y HA 0.833 5.383 4.550 0.000 0.000 0.338 88 Y C 0.477 176.155 175.900 -0.371 0.000 1.119 88 Y CA -0.655 57.115 58.100 -0.551 0.000 1.060 88 Y CB 0.665 38.744 38.460 -0.635 0.000 1.294 88 Y HN 0.598 nan 8.280 nan 0.000 0.472 89 G N 0.213 108.719 108.800 -0.490 0.000 2.534 89 G HA2 0.087 4.046 3.960 -0.001 0.000 0.224 89 G HA3 0.087 4.046 3.960 -0.001 0.000 0.224 89 G C 0.060 174.863 174.900 -0.162 0.000 1.822 89 G CA 0.022 44.884 45.100 -0.396 0.000 0.805 89 G HN 0.951 nan 8.290 nan 0.000 0.649 90 W N 1.569 122.886 121.300 0.030 0.000 3.211 90 W HA 0.594 5.252 4.660 -0.003 0.000 0.292 90 W C 0.950 177.550 176.519 0.135 0.000 1.268 90 W CA -0.433 56.950 57.345 0.064 0.000 1.702 90 W CB -0.370 29.104 29.460 0.024 0.000 1.092 90 W HN 0.338 nan 8.180 nan 0.000 0.643 91 G N 1.567 110.388 108.800 0.034 0.000 2.494 91 G HA2 0.251 4.210 3.960 -0.001 0.000 0.270 91 G HA3 0.251 4.210 3.960 -0.001 0.000 0.270 91 G C -0.244 174.748 174.900 0.154 0.000 1.423 91 G CA 0.239 45.407 45.100 0.113 0.000 1.055 91 G HN 0.187 nan 8.290 nan 0.000 0.536 92 D N -3.275 117.144 120.400 0.032 0.000 2.571 92 D HA 0.318 4.957 4.640 -0.001 0.000 0.239 92 D C 1.160 177.357 176.300 -0.171 0.000 1.267 92 D CA 0.331 54.312 54.000 -0.031 0.000 0.823 92 D CB 0.017 40.837 40.800 0.033 0.000 1.056 92 D HN 1.189 nan 8.370 nan 0.000 0.494 93 G N 1.161 109.818 108.800 -0.237 0.000 2.141 93 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.231 93 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.231 93 G C 1.049 175.953 174.900 0.006 0.000 0.984 93 G CA 0.446 45.473 45.100 -0.123 0.000 0.660 93 G HN 0.445 nan 8.290 nan 0.000 0.525 94 K N 0.492 120.941 120.400 0.081 0.000 2.074 94 K HA -0.116 4.203 4.320 -0.001 0.000 0.209 94 K C 2.126 178.791 176.600 0.110 0.000 1.048 94 K CA 2.488 58.817 56.287 0.069 0.000 0.926 94 K CB -0.749 31.798 32.500 0.078 0.000 0.713 94 K HN 0.901 nan 8.250 nan 0.000 0.444 95 W N -0.114 121.132 121.300 -0.089 0.000 2.350 95 W HA -0.200 4.459 4.660 -0.001 0.000 0.289 95 W C 1.699 178.216 176.519 -0.004 0.000 1.215 95 W CA 1.146 58.453 57.345 -0.064 0.000 1.236 95 W CB -0.408 28.991 29.460 -0.102 0.000 1.130 95 W HN 0.149 nan 8.180 nan 0.000 0.541 96 M N 1.566 120.626 119.600 -0.900 0.000 2.236 96 M HA 0.057 4.536 4.480 -0.001 0.000 0.266 96 M C 2.208 178.281 176.300 -0.379 0.000 1.070 96 M CA 1.632 56.345 55.300 -0.978 0.000 1.137 96 M CB -0.575 31.274 32.600 -1.252 0.000 1.378 96 M HN 0.008 nan 8.290 nan 0.000 0.426 97 R N -0.048 120.304 120.500 -0.247 0.000 2.081 97 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 97 R C 1.629 177.876 176.300 -0.087 0.000 1.131 97 R CA 1.597 57.614 56.100 -0.138 0.000 0.960 97 R CB -0.632 29.614 30.300 -0.090 0.000 0.856 97 R HN 0.397 nan 8.270 nan 0.000 0.436 98 D N 0.196 120.563 120.400 -0.055 0.000 2.144 98 D HA -0.154 4.485 4.640 -0.001 0.000 0.200 98 D C 1.571 177.898 176.300 0.045 0.000 0.978 98 D CA 0.821 54.816 54.000 -0.008 0.000 0.833 98 D CB -0.243 40.568 40.800 0.019 0.000 0.961 98 D HN 0.031 nan 8.370 nan 0.000 0.470 99 F N 1.979 121.824 119.950 -0.175 0.000 2.102 99 F HA -0.129 4.397 4.527 -0.002 0.000 0.298 99 F C 2.249 177.970 175.800 -0.132 0.000 1.105 99 F CA 1.304 59.217 58.000 -0.146 0.000 1.239 99 F CB -0.513 38.349 39.000 -0.231 0.000 0.991 99 F HN -0.003 nan 8.300 nan 0.000 0.474 100 E N -0.004 120.137 120.200 -0.098 0.000 2.051 100 E HA -0.266 4.083 4.350 -0.001 0.000 0.192 100 E C 2.268 178.791 176.600 -0.128 0.000 0.991 100 E CA 1.353 57.644 56.400 -0.181 0.000 0.799 100 E CB -0.425 29.179 29.700 -0.160 0.000 0.748 100 E HN 0.584 nan 8.360 nan 0.000 0.449 101 E N 0.706 120.850 120.200 -0.093 0.000 2.118 101 E HA -0.267 4.082 4.350 -0.001 0.000 0.195 101 E C 2.298 178.809 176.600 -0.149 0.000 0.992 101 E CA 0.939 57.281 56.400 -0.097 0.000 0.804 101 E CB -0.100 29.557 29.700 -0.072 0.000 0.741 101 E HN 0.133 nan 8.360 nan 0.000 0.458 102 R N -0.272 120.137 120.500 -0.152 0.000 2.073 102 R HA -0.139 4.200 4.340 -0.001 0.000 0.234 102 R C 2.295 178.266 176.300 -0.548 0.000 1.134 102 R CA 1.696 57.595 56.100 -0.335 0.000 0.952 102 R CB -0.100 30.101 30.300 -0.165 0.000 0.850 102 R HN 0.240 nan 8.270 nan 0.000 0.433 103 M N 0.928 120.374 119.600 -0.257 0.000 2.159 103 M HA -0.124 4.355 4.480 -0.001 0.000 0.263 103 M C 1.771 178.006 176.300 -0.109 0.000 1.063 103 M CA 1.240 56.457 55.300 -0.138 0.000 1.110 103 M CB -1.375 31.154 32.600 -0.117 0.000 1.374 103 M HN 0.204 nan 8.290 nan 0.000 0.411 104 N N 0.499 119.121 118.700 -0.130 0.000 2.188 104 N HA -0.080 4.660 4.740 -0.001 0.000 0.184 104 N C 1.795 177.259 175.510 -0.076 0.000 1.018 104 N CA 1.571 54.572 53.050 -0.081 0.000 0.858 104 N CB -0.226 38.214 38.487 -0.078 0.000 0.989 104 N HN 0.454 nan 8.380 nan 0.000 0.426 105 G N -0.514 108.192 108.800 -0.156 0.000 2.443 105 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.219 105 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.219 105 G C 0.833 175.727 174.900 -0.010 0.000 1.131 105 G CA 0.398 45.419 45.100 -0.131 0.000 0.775 105 G HN 0.314 nan 8.290 nan 0.000 0.547 106 Y N 0.286 120.580 120.300 -0.011 0.000 2.529 106 Y HA 0.313 4.862 4.550 -0.002 0.000 0.290 106 Y C 2.133 178.021 175.900 -0.020 0.000 1.177 106 Y CA -0.609 57.481 58.100 -0.017 0.000 1.305 106 Y CB -0.160 38.288 38.460 -0.021 0.000 1.047 106 Y HN 0.290 nan 8.280 nan 0.000 0.522 107 G N -1.158 107.711 108.800 0.115 0.000 2.141 107 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.231 107 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.231 107 G C 0.076 175.003 174.900 0.045 0.000 0.984 107 G CA -0.169 44.967 45.100 0.061 0.000 0.660 107 G HN 0.283 nan 8.290 nan 0.000 0.525 108 C N -0.079 119.251 119.300 0.050 0.000 2.443 108 C HA 0.658 5.117 4.460 -0.001 0.000 0.369 108 C C 1.071 176.062 174.990 0.001 0.000 1.241 108 C CA -0.626 58.408 59.018 0.027 0.000 2.413 108 C CB 1.470 29.231 27.740 0.034 0.000 2.451 108 C HN 0.392 nan 8.230 nan 0.000 0.595 109 V N 2.927 122.839 119.914 -0.003 0.000 2.311 109 V HA 0.191 4.310 4.120 -0.001 0.000 0.275 109 V C -0.003 176.080 176.094 -0.019 0.000 1.022 109 V CA -0.235 62.058 62.300 -0.012 0.000 0.830 109 V CB 1.077 32.895 31.823 -0.008 0.000 1.012 109 V HN 0.702 nan 8.190 nan 0.000 0.452 110 V N 6.837 126.732 119.914 -0.031 0.000 2.397 110 V HA 0.012 4.131 4.120 -0.001 0.000 0.262 110 V C 1.434 177.518 176.094 -0.018 0.000 1.047 110 V CA 0.517 62.795 62.300 -0.036 0.000 1.003 110 V CB 1.058 32.844 31.823 -0.060 0.000 1.037 110 V HN 0.852 nan 8.190 nan 0.000 0.480 111 V N 1.569 121.476 119.914 -0.012 0.000 2.453 111 V HA 0.095 4.214 4.120 -0.001 0.000 0.247 111 V C 0.824 176.915 176.094 -0.005 0.000 1.048 111 V CA 1.275 63.566 62.300 -0.016 0.000 1.049 111 V CB -0.174 31.629 31.823 -0.034 0.000 0.672 111 V HN 0.735 nan 8.190 nan 0.000 0.457 112 E N -0.143 120.074 120.200 0.028 0.000 2.410 112 E HA 0.449 4.799 4.350 -0.001 0.000 0.269 112 E C -0.671 176.007 176.600 0.129 0.000 0.937 112 E CA -0.525 55.925 56.400 0.082 0.000 0.793 112 E CB 2.031 31.790 29.700 0.098 0.000 1.314 112 E HN 0.288 nan 8.360 nan 0.000 0.447 113 T N 3.082 117.714 114.554 0.131 0.000 2.928 113 T HA 0.189 4.538 4.350 -0.001 0.000 0.305 113 T C -2.258 172.505 174.700 0.104 0.000 1.035 113 T CA -0.707 61.439 62.100 0.077 0.000 1.145 113 T CB 0.247 69.145 68.868 0.049 0.000 0.963 113 T HN 0.066 nan 8.240 nan 0.000 0.545 114 P HA 0.151 nan 4.420 nan 0.000 0.268 114 P C -0.706 176.484 177.300 -0.183 0.000 1.204 114 P CA -0.564 62.501 63.100 -0.058 0.000 0.768 114 P CB 0.379 31.994 31.700 -0.142 0.000 0.842 115 L N 5.834 126.811 121.223 -0.410 0.000 2.261 115 L HA 0.449 4.788 4.340 -0.001 0.000 0.289 115 L C -0.426 176.364 176.870 -0.134 0.000 1.059 115 L CA -0.179 54.378 54.840 -0.473 0.000 0.816 115 L CB -0.460 40.917 42.059 -1.135 0.000 1.191 115 L HN 0.250 nan 8.230 nan 0.000 0.431 116 I N 3.634 124.199 120.570 -0.008 0.000 2.465 116 I HA 0.781 4.950 4.170 -0.001 0.000 0.291 116 I C -1.265 175.041 176.117 0.314 0.000 1.014 116 I CA -0.843 60.592 61.300 0.224 0.000 1.093 116 I CB 2.034 40.148 38.000 0.191 0.000 1.267 116 I HN 0.273 nan 8.210 nan 0.000 0.431 117 V N 5.032 125.155 119.914 0.347 0.000 2.709 117 V HA 0.332 4.451 4.120 -0.001 0.000 0.308 117 V C -0.247 175.792 176.094 -0.092 0.000 1.062 117 V CA -0.532 61.857 62.300 0.149 0.000 0.901 117 V CB 1.889 33.749 31.823 0.061 0.000 1.003 117 V HN 0.889 nan 8.190 nan 0.000 0.425 118 Q N 4.904 124.484 119.800 -0.366 0.000 2.295 118 Q HA 0.285 4.624 4.340 -0.001 0.000 0.259 118 Q C 0.478 176.269 176.000 -0.347 0.000 0.976 118 Q CA 0.145 55.512 55.803 -0.728 0.000 0.923 118 Q CB 0.348 28.718 28.738 -0.613 0.000 1.185 118 Q HN 0.841 nan 8.270 nan 0.000 0.410 119 N N 1.943 120.451 118.700 -0.321 0.000 1.324 119 N HA -0.306 4.434 4.740 -0.001 0.000 0.111 119 N C -0.532 174.911 175.510 -0.112 0.000 0.839 119 N CA 1.161 54.105 53.050 -0.176 0.000 0.856 119 N CB -0.605 37.801 38.487 -0.135 0.000 0.936 119 N HN 0.825 nan 8.380 nan 0.000 0.657 120 E N 2.260 122.413 120.200 -0.079 0.000 2.384 120 E HA 0.066 4.416 4.350 -0.001 0.000 0.266 120 E C -1.450 175.122 176.600 -0.048 0.000 1.012 120 E CA -1.223 55.143 56.400 -0.056 0.000 0.901 120 E CB 0.636 30.308 29.700 -0.047 0.000 0.967 120 E HN 0.148 nan 8.360 nan 0.000 0.435 121 P HA -0.219 nan 4.420 nan 0.000 0.211 121 P C 0.086 177.370 177.300 -0.026 0.000 1.181 121 P CA 1.503 64.588 63.100 -0.025 0.000 0.929 121 P CB 0.180 31.868 31.700 -0.021 0.000 0.789 122 D N -1.680 118.705 120.400 -0.025 0.000 4.581 122 D HA -0.286 4.354 4.640 -0.001 0.000 0.261 122 D C 1.446 177.736 176.300 -0.016 0.000 0.490 122 D CA 2.418 56.405 54.000 -0.021 0.000 1.265 122 D CB -1.570 39.216 40.800 -0.023 0.000 0.776 122 D HN 0.332 nan 8.370 nan 0.000 0.351 123 E N -0.003 120.188 120.200 -0.016 0.000 2.152 123 E HA 0.162 4.511 4.350 -0.001 0.000 0.192 123 E C 1.546 178.142 176.600 -0.007 0.000 0.983 123 E CA 1.155 57.549 56.400 -0.010 0.000 0.818 123 E CB -0.036 29.658 29.700 -0.010 0.000 0.758 123 E HN 0.406 nan 8.360 nan 0.000 0.467 124 A N 0.825 123.640 122.820 -0.008 0.000 2.370 124 A HA 0.035 4.355 4.320 -0.001 0.000 0.238 124 A C 1.311 178.892 177.584 -0.005 0.000 1.289 124 A CA -0.094 51.941 52.037 -0.003 0.000 0.885 124 A CB -0.200 18.799 19.000 -0.001 0.000 0.961 124 A HN 0.100 nan 8.150 nan 0.000 0.499 125 E N -0.603 119.592 120.200 -0.008 0.000 2.058 125 E HA -0.288 4.061 4.350 -0.001 0.000 0.194 125 E C 1.995 178.592 176.600 -0.004 0.000 0.997 125 E CA 1.608 58.002 56.400 -0.010 0.000 0.801 125 E CB -0.024 29.668 29.700 -0.012 0.000 0.746 125 E HN 0.659 nan 8.360 nan 0.000 0.450 126 Q N 1.031 120.832 119.800 0.001 0.000 2.124 126 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 126 Q C 1.364 177.374 176.000 0.016 0.000 0.977 126 Q CA 1.581 57.387 55.803 0.006 0.000 0.850 126 Q CB -0.076 28.666 28.738 0.007 0.000 0.901 126 Q HN 0.193 nan 8.270 nan 0.000 0.429 127 D N -1.067 119.343 120.400 0.016 0.000 2.123 127 D HA -0.160 4.480 4.640 -0.001 0.000 0.196 127 D C 1.804 178.127 176.300 0.039 0.000 0.992 127 D CA 1.332 55.347 54.000 0.025 0.000 0.833 127 D CB -0.493 40.313 40.800 0.011 0.000 0.954 127 D HN 0.327 nan 8.370 nan 0.000 0.455 128 C N 0.344 119.653 119.300 0.015 0.000 2.453 128 C HA -0.028 4.431 4.460 -0.001 0.000 0.277 128 C C 2.853 177.872 174.990 0.049 0.000 1.262 128 C CA -0.092 58.935 59.018 0.015 0.000 1.718 128 C CB -0.924 26.801 27.740 -0.026 0.000 2.031 128 C HN 0.330 nan 8.230 nan 0.000 0.480 129 I N 0.962 121.545 120.570 0.022 0.000 2.163 129 I HA -0.201 3.968 4.170 -0.001 0.000 0.243 129 I C 2.554 178.691 176.117 0.032 0.000 1.085 129 I CA 1.439 62.747 61.300 0.014 0.000 1.347 129 I CB -0.591 37.410 38.000 0.002 0.000 1.044 129 I HN 0.325 nan 8.210 nan 0.000 0.408 130 E N 0.387 120.617 120.200 0.050 0.000 2.153 130 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 130 E C 1.974 178.632 176.600 0.097 0.000 0.988 130 E CA 1.235 57.670 56.400 0.057 0.000 0.811 130 E CB -0.447 29.287 29.700 0.056 0.000 0.746 130 E HN 0.460 nan 8.360 nan 0.000 0.466 131 F N 1.251 121.177 119.950 -0.039 0.000 2.146 131 F HA -0.021 4.505 4.527 -0.001 0.000 0.298 131 F C 2.197 177.964 175.800 -0.056 0.000 1.096 131 F CA 1.652 59.626 58.000 -0.043 0.000 1.275 131 F CB -0.528 38.440 39.000 -0.054 0.000 1.008 131 F HN 0.013 nan 8.300 nan 0.000 0.480 132 G N 0.210 108.987 108.800 -0.038 0.000 2.422 132 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 132 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 132 G C 1.771 176.591 174.900 -0.132 0.000 1.146 132 G CA 0.679 45.695 45.100 -0.140 0.000 0.769 132 G HN 0.327 nan 8.290 nan 0.000 0.547 133 K N 0.333 120.689 120.400 -0.073 0.000 2.147 133 K HA -0.027 4.293 4.320 -0.001 0.000 0.205 133 K C 2.511 179.064 176.600 -0.079 0.000 1.049 133 K CA 0.962 57.213 56.287 -0.059 0.000 0.936 133 K CB -0.091 32.393 32.500 -0.027 0.000 0.722 133 K HN 0.231 nan 8.250 nan 0.000 0.446 134 K N 0.753 121.090 120.400 -0.105 0.000 2.057 134 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 134 K C 2.083 178.583 176.600 -0.167 0.000 1.050 134 K CA 1.129 57.346 56.287 -0.117 0.000 0.935 134 K CB -0.102 32.334 32.500 -0.107 0.000 0.715 134 K HN 0.072 nan 8.250 nan 0.000 0.439 135 I N 1.038 121.446 120.570 -0.270 0.000 2.286 135 I HA -0.249 3.921 4.170 -0.001 0.000 0.248 135 I C 2.346 178.380 176.117 -0.139 0.000 1.115 135 I CA 1.018 62.170 61.300 -0.246 0.000 1.392 135 I CB -0.303 37.498 38.000 -0.333 0.000 1.065 135 I HN 0.127 nan 8.210 nan 0.000 0.418 136 A N 0.360 123.110 122.820 -0.116 0.000 2.121 136 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 136 A C 1.906 179.456 177.584 -0.057 0.000 1.154 136 A CA 1.717 53.711 52.037 -0.073 0.000 0.679 136 A CB -0.680 18.284 19.000 -0.059 0.000 0.795 136 A HN 0.456 nan 8.150 nan 0.000 0.458 137 N N -0.356 118.307 118.700 -0.062 0.000 2.336 137 N HA 0.079 4.818 4.740 -0.001 0.000 0.189 137 N C 0.374 175.859 175.510 -0.042 0.000 1.113 137 N CA -0.068 52.955 53.050 -0.045 0.000 0.858 137 N CB -0.140 38.323 38.487 -0.040 0.000 0.970 137 N HN 0.276 nan 8.380 nan 0.000 0.471 138 I N 0.000 120.539 120.570 -0.052 0.000 2.984 138 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 138 I CA 0.000 61.274 61.300 -0.044 0.000 1.566 138 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 138 I HN 0.000 nan 8.210 nan 0.000 0.494