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 3gyx_1_F DATA FIRST_RESID 2 DATA SEQUENCE PTYVDPSKCD GCKGGEKTAC MYICPNDLMI LDPEEMKAFN QEPEACWECY DATA SEQUENCE SCIKICPQGA ITARPYADFA PMGGTCIPLR GSEDIMWTIK FRNGSVKRFK DATA SEQUENCE FPIRTTPEGS IKPFEGKPEA GDLENELLFT ETALTVPQVA LGQKAQIADA DATA SEQUENCE ETSQcWFDLP cEGGNR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.206 177.300 -0.157 0.000 1.155 2 P CA 0.000 62.916 63.100 -0.306 0.000 0.800 2 P CB 0.000 31.596 31.700 -0.173 0.000 0.726 3 T N -1.475 113.023 114.554 -0.092 0.000 2.902 3 T HA 0.797 5.147 4.350 -0.000 0.000 0.283 3 T C -0.513 174.204 174.700 0.027 0.000 1.009 3 T CA -0.638 61.402 62.100 -0.100 0.000 1.051 3 T CB 1.128 69.891 68.868 -0.174 0.000 0.999 3 T HN 0.519 nan 8.240 nan 0.000 0.474 4 Y N -0.520 119.742 120.300 -0.063 0.000 2.634 4 Y HA 0.819 5.369 4.550 -0.000 0.000 0.340 4 Y C -1.450 174.441 175.900 -0.015 0.000 1.058 4 Y CA -1.769 56.318 58.100 -0.020 0.000 1.081 4 Y CB 0.898 39.343 38.460 -0.024 0.000 1.295 4 Y HN 0.499 nan 8.280 nan 0.000 0.487 5 V N 1.776 121.776 119.914 0.145 0.000 2.459 5 V HA 0.227 4.347 4.120 -0.000 0.000 0.295 5 V C -0.883 175.299 176.094 0.147 0.000 1.029 5 V CA -0.709 61.619 62.300 0.046 0.000 0.874 5 V CB 1.470 33.338 31.823 0.075 0.000 0.985 5 V HN 0.802 nan 8.190 nan 0.000 0.438 6 D N 6.829 127.264 120.400 0.058 0.000 2.336 6 D HA 0.258 4.898 4.640 -0.000 0.000 0.249 6 D C -1.470 174.868 176.300 0.063 0.000 1.213 6 D CA -1.909 52.149 54.000 0.098 0.000 0.870 6 D CB 1.971 42.803 40.800 0.052 0.000 1.076 6 D HN 0.266 nan 8.370 nan 0.000 0.483 7 P HA -0.046 nan 4.420 nan 0.000 0.241 7 P C 0.852 178.171 177.300 0.032 0.000 1.191 7 P CA 0.383 63.512 63.100 0.048 0.000 0.771 7 P CB 0.233 31.960 31.700 0.044 0.000 0.929 8 S N -1.278 114.441 115.700 0.031 0.000 2.524 8 S HA 0.135 4.605 4.470 -0.000 0.000 0.216 8 S C 1.627 176.236 174.600 0.015 0.000 0.987 8 S CA 0.106 58.318 58.200 0.021 0.000 0.909 8 S CB -0.332 62.880 63.200 0.021 0.000 0.781 8 S HN 0.017 nan 8.310 nan 0.000 0.521 9 K N 0.224 120.632 120.400 0.014 0.000 2.350 9 K HA 0.261 4.581 4.320 -0.000 0.000 0.196 9 K C 0.741 177.342 176.600 0.001 0.000 1.084 9 K CA 0.074 56.363 56.287 0.003 0.000 0.967 9 K CB -0.388 32.109 32.500 -0.005 0.000 0.950 9 K HN 0.426 nan 8.250 nan 0.000 0.512 10 C N 3.767 123.071 119.300 0.007 0.000 2.637 10 C HA 0.073 4.533 4.460 -0.000 0.000 0.418 10 C C 1.156 176.152 174.990 0.011 0.000 1.319 10 C CA -0.052 58.971 59.018 0.008 0.000 1.949 10 C CB -0.262 27.489 27.740 0.018 0.000 2.639 10 C HN 0.640 nan 8.230 nan 0.000 0.594 11 D N 1.254 121.658 120.400 0.006 0.000 2.454 11 D HA 0.277 4.917 4.640 -0.000 0.000 0.219 11 D C 1.178 177.484 176.300 0.010 0.000 1.081 11 D CA 0.695 54.699 54.000 0.007 0.000 0.867 11 D CB 0.015 40.816 40.800 0.001 0.000 1.054 11 D HN 1.104 nan 8.370 nan 0.000 0.500 12 G N -0.301 108.504 108.800 0.009 0.000 2.134 12 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.209 12 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.209 12 G C 0.560 175.461 174.900 0.002 0.000 0.993 12 G CA -0.516 44.591 45.100 0.010 0.000 0.669 12 G HN 0.715 nan 8.290 nan 0.000 0.519 13 C N 0.161 119.459 119.300 -0.004 0.000 3.268 13 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 13 C C 2.037 177.021 174.990 -0.011 0.000 1.259 13 C CA 1.396 60.408 59.018 -0.010 0.000 2.353 13 C CB -1.459 26.273 27.740 -0.014 0.000 1.482 13 C HN 0.963 nan 8.230 nan 0.000 0.513 14 K N 0.740 121.134 120.400 -0.009 0.000 2.352 14 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 14 K C 1.758 178.350 176.600 -0.013 0.000 1.038 14 K CA 1.329 57.611 56.287 -0.009 0.000 1.023 14 K CB -0.265 32.233 32.500 -0.005 0.000 0.840 14 K HN 0.634 nan 8.250 nan 0.000 0.519 15 G N 1.348 110.139 108.800 -0.015 0.000 2.443 15 G HA2 0.007 3.967 3.960 -0.000 0.000 0.219 15 G HA3 0.007 3.967 3.960 -0.000 0.000 0.219 15 G C 0.695 175.580 174.900 -0.024 0.000 1.131 15 G CA 0.613 45.703 45.100 -0.018 0.000 0.775 15 G HN 0.504 nan 8.290 nan 0.000 0.547 16 G N -0.588 108.195 108.800 -0.029 0.000 2.601 16 G HA2 0.460 4.420 3.960 -0.000 0.000 0.317 16 G HA3 0.460 4.420 3.960 -0.000 0.000 0.317 16 G C 0.813 175.691 174.900 -0.038 0.000 1.246 16 G CA 0.379 45.455 45.100 -0.041 0.000 1.012 16 G HN 0.074 nan 8.290 nan 0.000 0.494 17 E N -0.619 119.552 120.200 -0.048 0.000 2.122 17 E HA 0.014 4.364 4.350 -0.000 0.000 0.190 17 E C 0.417 176.994 176.600 -0.037 0.000 0.977 17 E CA 0.801 57.177 56.400 -0.040 0.000 0.820 17 E CB -0.170 29.504 29.700 -0.043 0.000 0.770 17 E HN 0.475 nan 8.360 nan 0.000 0.462 18 K N 0.561 120.929 120.400 -0.054 0.000 2.400 18 K HA 0.425 4.745 4.320 -0.000 0.000 0.246 18 K C -0.572 176.007 176.600 -0.034 0.000 0.995 18 K CA -0.703 55.562 56.287 -0.038 0.000 0.840 18 K CB 1.095 33.574 32.500 -0.035 0.000 1.293 18 K HN -0.085 nan 8.250 nan 0.000 0.445 19 T N -1.123 113.428 114.554 -0.005 0.000 2.814 19 T HA 0.339 4.689 4.350 -0.000 0.000 0.297 19 T C 1.157 175.877 174.700 0.033 0.000 0.956 19 T CA -0.335 61.767 62.100 0.004 0.000 1.123 19 T CB 1.275 70.145 68.868 0.003 0.000 0.902 19 T HN 0.663 nan 8.240 nan 0.000 0.528 20 A N 2.608 125.440 122.820 0.021 0.000 1.908 20 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 20 A C 2.542 180.194 177.584 0.112 0.000 1.181 20 A CA 1.631 53.704 52.037 0.059 0.000 0.627 20 A CB -1.405 17.609 19.000 0.023 0.000 0.818 20 A HN 1.203 nan 8.150 nan 0.000 0.445 21 C N -1.932 117.399 119.300 0.051 0.000 2.466 21 C HA 0.126 4.586 4.460 -0.000 0.000 0.278 21 C C 2.600 177.603 174.990 0.022 0.000 1.288 21 C CA 1.124 60.158 59.018 0.027 0.000 1.722 21 C CB -1.298 26.433 27.740 -0.014 0.000 2.017 21 C HN 0.601 nan 8.230 nan 0.000 0.488 22 M N -0.349 119.262 119.600 0.018 0.000 2.374 22 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 22 M C 2.121 178.450 176.300 0.048 0.000 1.067 22 M CA 1.633 56.933 55.300 0.001 0.000 1.103 22 M CB -0.382 32.209 32.600 -0.016 0.000 1.402 22 M HN 0.651 nan 8.290 nan 0.000 0.444 23 Y N 0.092 120.375 120.300 -0.029 0.000 2.243 23 Y HA -0.114 4.436 4.550 -0.000 0.000 0.293 23 Y C 1.796 177.690 175.900 -0.010 0.000 1.124 23 Y CA 1.500 59.590 58.100 -0.018 0.000 1.159 23 Y CB -0.072 38.380 38.460 -0.014 0.000 1.008 23 Y HN 0.223 nan 8.280 nan 0.000 0.527 24 I N -0.016 120.520 120.570 -0.058 0.000 2.480 24 I HA -0.019 4.151 4.170 -0.000 0.000 0.251 24 I C 0.769 176.817 176.117 -0.114 0.000 1.124 24 I CA 0.192 61.411 61.300 -0.134 0.000 1.444 24 I CB -0.442 37.595 38.000 0.060 0.000 1.098 24 I HN 0.308 nan 8.210 nan 0.000 0.428 25 C N 4.174 123.437 119.300 -0.062 0.000 2.519 25 C HA 0.032 4.492 4.460 -0.000 0.000 0.402 25 C C -0.529 174.431 174.990 -0.050 0.000 1.475 25 C CA -0.978 58.021 59.018 -0.032 0.000 1.504 25 C CB -0.406 27.320 27.740 -0.024 0.000 2.454 25 C HN 0.355 nan 8.230 nan 0.000 0.615 26 P HA -0.053 nan 4.420 nan 0.000 0.220 26 P C 1.030 178.305 177.300 -0.042 0.000 1.148 26 P CA 1.220 64.295 63.100 -0.042 0.000 0.803 26 P CB 0.010 31.699 31.700 -0.018 0.000 0.782 27 N N -0.667 118.024 118.700 -0.015 0.000 2.235 27 N HA -0.005 4.735 4.740 -0.000 0.000 0.209 27 N C -0.241 175.260 175.510 -0.015 0.000 1.122 27 N CA 0.160 53.202 53.050 -0.013 0.000 0.845 27 N CB -0.745 37.753 38.487 0.018 0.000 1.004 27 N HN -0.148 nan 8.380 nan 0.000 0.499 28 D N -0.510 119.873 120.400 -0.029 0.000 2.800 28 D HA -0.185 4.455 4.640 -0.000 0.000 0.232 28 D C 0.400 176.678 176.300 -0.036 0.000 1.137 28 D CA 0.539 54.516 54.000 -0.038 0.000 0.718 28 D CB -1.158 39.621 40.800 -0.035 0.000 1.084 28 D HN 0.358 nan 8.370 nan 0.000 0.432 29 L N -1.013 120.192 121.223 -0.030 0.000 2.316 29 L HA 0.188 4.528 4.340 -0.000 0.000 0.207 29 L C 1.307 178.126 176.870 -0.084 0.000 1.070 29 L CA 0.056 54.877 54.840 -0.030 0.000 0.820 29 L CB -0.241 41.822 42.059 0.008 0.000 0.992 29 L HN 0.129 nan 8.230 nan 0.000 0.466 30 M N 1.046 120.592 119.600 -0.089 0.000 2.217 30 M HA 0.329 4.809 4.480 -0.000 0.000 0.354 30 M C -0.512 175.671 176.300 -0.196 0.000 1.225 30 M CA 0.318 55.537 55.300 -0.136 0.000 1.137 30 M CB 1.410 33.962 32.600 -0.080 0.000 1.576 30 M HN -0.010 nan 8.290 nan 0.000 0.461 31 I N 2.861 123.228 120.570 -0.339 0.000 2.841 31 I HA 0.464 4.634 4.170 -0.000 0.000 0.298 31 I C -1.909 173.982 176.117 -0.376 0.000 1.304 31 I CA -1.010 60.071 61.300 -0.365 0.000 1.019 31 I CB 2.394 40.126 38.000 -0.447 0.000 1.282 31 I HN 0.622 nan 8.210 nan 0.000 0.432 32 L N 5.544 126.658 121.223 -0.181 0.000 2.325 32 L HA 0.534 4.874 4.340 -0.000 0.000 0.279 32 L C -0.705 176.178 176.870 0.021 0.000 1.054 32 L CA 0.095 54.899 54.840 -0.060 0.000 0.804 32 L CB 1.214 43.261 42.059 -0.020 0.000 1.200 32 L HN 0.511 nan 8.230 nan 0.000 0.436 33 D N 5.657 126.137 120.400 0.133 0.000 2.336 33 D HA 0.263 4.903 4.640 -0.000 0.000 0.249 33 D C -1.901 174.449 176.300 0.084 0.000 1.213 33 D CA -2.091 52.005 54.000 0.160 0.000 0.870 33 D CB 1.696 42.617 40.800 0.202 0.000 1.076 33 D HN 0.375 nan 8.370 nan 0.000 0.483 34 P HA -0.154 nan 4.420 nan 0.000 0.215 34 P C 1.042 178.364 177.300 0.037 0.000 1.153 34 P CA 0.986 64.110 63.100 0.039 0.000 0.853 34 P CB 0.460 32.180 31.700 0.033 0.000 0.788 35 E N 0.144 120.368 120.200 0.041 0.000 2.006 35 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 35 E C 1.878 178.497 176.600 0.031 0.000 0.993 35 E CA 1.397 57.816 56.400 0.031 0.000 0.808 35 E CB -0.835 28.883 29.700 0.029 0.000 0.764 35 E HN 0.096 nan 8.360 nan 0.000 0.449 36 E N 0.016 120.239 120.200 0.039 0.000 2.418 36 E HA -0.059 4.291 4.350 -0.000 0.000 0.197 36 E C 0.305 176.927 176.600 0.037 0.000 1.026 36 E CA 0.340 56.761 56.400 0.035 0.000 0.862 36 E CB 0.016 29.738 29.700 0.037 0.000 0.799 36 E HN 0.284 nan 8.360 nan 0.000 0.518 37 M N 0.818 120.443 119.600 0.042 0.000 2.249 37 M HA -0.204 4.276 4.480 -0.000 0.000 0.198 37 M C -0.682 175.645 176.300 0.044 0.000 0.394 37 M CA 1.036 56.358 55.300 0.037 0.000 0.427 37 M CB -1.367 31.247 32.600 0.024 0.000 1.307 37 M HN -0.076 nan 8.290 nan 0.000 0.924 38 K N -0.726 119.716 120.400 0.069 0.000 2.435 38 K HA 0.866 5.186 4.320 -0.000 0.000 0.251 38 K C -0.110 176.566 176.600 0.127 0.000 0.954 38 K CA -0.351 55.987 56.287 0.085 0.000 0.820 38 K CB 2.309 34.862 32.500 0.089 0.000 1.292 38 K HN 0.229 nan 8.250 nan 0.000 0.436 39 A N 1.547 124.433 122.820 0.110 0.000 2.269 39 A HA 0.922 5.242 4.320 -0.000 0.000 0.327 39 A C -0.886 176.833 177.584 0.224 0.000 1.112 39 A CA -0.546 51.544 52.037 0.089 0.000 0.865 39 A CB 0.395 19.397 19.000 0.002 0.000 1.227 39 A HN 0.667 nan 8.150 nan 0.000 0.498 40 F N -0.857 119.101 119.950 0.013 0.000 2.703 40 F HA 0.507 5.034 4.527 -0.000 0.000 0.308 40 F C -0.937 174.873 175.800 0.016 0.000 1.126 40 F CA -1.247 56.765 58.000 0.020 0.000 0.959 40 F CB 1.074 40.088 39.000 0.024 0.000 1.297 40 F HN 0.447 nan 8.300 nan 0.000 0.441 41 N N 2.145 120.942 118.700 0.162 0.000 2.470 41 N HA 0.110 4.850 4.740 -0.000 0.000 0.268 41 N C 0.315 175.961 175.510 0.227 0.000 1.136 41 N CA 0.244 53.343 53.050 0.083 0.000 0.961 41 N CB 1.621 40.160 38.487 0.086 0.000 1.067 41 N HN 0.989 nan 8.380 nan 0.000 0.468 42 Q N 1.424 121.280 119.800 0.093 0.000 2.396 42 Q HA 0.165 4.505 4.340 -0.000 0.000 0.209 42 Q C -0.110 175.977 176.000 0.146 0.000 0.906 42 Q CA 0.566 56.493 55.803 0.207 0.000 0.927 42 Q CB 0.486 29.278 28.738 0.089 0.000 1.069 42 Q HN 0.567 nan 8.270 nan 0.000 0.523 43 E N 0.722 120.980 120.200 0.097 0.000 3.074 43 E HA 0.181 4.531 4.350 -0.000 0.000 0.287 43 E C -2.337 174.314 176.600 0.086 0.000 1.194 43 E CA -1.914 54.537 56.400 0.085 0.000 0.836 43 E CB 1.205 30.945 29.700 0.066 0.000 1.468 43 E HN 0.022 nan 8.360 nan 0.000 0.383 44 P HA -0.207 nan 4.420 nan 0.000 0.218 44 P C 1.059 178.427 177.300 0.114 0.000 1.148 44 P CA 0.956 64.105 63.100 0.080 0.000 0.822 44 P CB 0.183 31.920 31.700 0.061 0.000 0.784 45 E N -0.149 120.125 120.200 0.123 0.000 2.516 45 E HA -0.018 4.332 4.350 -0.000 0.000 0.199 45 E C 0.995 177.698 176.600 0.173 0.000 1.069 45 E CA 0.801 57.298 56.400 0.162 0.000 0.876 45 E CB -0.573 29.202 29.700 0.125 0.000 0.843 45 E HN 0.174 nan 8.360 nan 0.000 0.530 46 A N 0.369 123.281 122.820 0.152 0.000 2.470 46 A HA 0.195 4.515 4.320 -0.000 0.000 0.251 46 A C 0.501 178.197 177.584 0.188 0.000 1.245 46 A CA -0.334 51.791 52.037 0.147 0.000 0.932 46 A CB -0.219 18.837 19.000 0.093 0.000 1.037 46 A HN 0.332 nan 8.150 nan 0.000 0.522 47 C N 0.000 119.432 119.300 0.220 0.000 2.482 47 C HA 0.367 4.827 4.460 -0.000 0.000 0.378 47 C C 0.943 176.176 174.990 0.407 0.000 1.284 47 C CA -0.318 58.841 59.018 0.236 0.000 1.826 47 C CB -1.158 26.649 27.740 0.111 0.000 2.473 47 C HN 0.709 nan 8.230 nan 0.000 0.562 48 W N 3.325 124.730 121.300 0.176 0.000 3.256 48 W HA 0.216 4.876 4.660 0.000 0.000 0.269 48 W C 1.174 177.845 176.519 0.253 0.000 1.310 48 W CA 0.175 57.645 57.345 0.208 0.000 1.673 48 W CB -0.426 29.108 29.460 0.124 0.000 1.115 48 W HN 0.868 nan 8.180 nan 0.000 0.686 49 E N -0.636 119.720 120.200 0.261 0.000 2.210 49 E HA -0.314 4.037 4.350 -0.000 0.000 0.201 49 E C 1.262 177.999 176.600 0.228 0.000 1.339 49 E CA 0.587 57.100 56.400 0.189 0.000 0.699 49 E CB -1.563 28.245 29.700 0.181 0.000 1.126 49 E HN 0.506 nan 8.360 nan 0.000 0.355 50 C N -1.795 117.676 119.300 0.286 0.000 2.618 50 C HA 0.131 4.591 4.460 -0.000 0.000 0.264 50 C C 1.259 176.483 174.990 0.390 0.000 1.334 50 C CA 0.227 59.428 59.018 0.306 0.000 1.731 50 C CB -0.647 27.359 27.740 0.444 0.000 1.852 50 C HN 0.765 nan 8.230 nan 0.000 0.566 51 Y N 0.839 121.203 120.300 0.106 0.000 4.929 51 Y HA -0.312 4.238 4.550 0.000 0.000 0.253 51 Y C 1.967 177.919 175.900 0.086 0.000 0.946 51 Y CA 0.775 58.939 58.100 0.107 0.000 1.905 51 Y CB -2.277 36.299 38.460 0.193 0.000 1.400 51 Y HN 0.443 nan 8.280 nan 0.000 0.531 52 S N -0.417 115.403 115.700 0.200 0.000 2.359 52 S HA -0.349 4.121 4.470 -0.000 0.000 0.223 52 S C 2.149 176.792 174.600 0.072 0.000 1.039 52 S CA 1.878 60.157 58.200 0.131 0.000 1.042 52 S CB -0.964 62.303 63.200 0.111 0.000 0.915 52 S HN 0.795 nan 8.310 nan 0.000 0.439 53 C N 1.690 121.010 119.300 0.032 0.000 2.425 53 C HA 0.078 4.538 4.460 -0.000 0.000 0.277 53 C C 2.356 177.319 174.990 -0.044 0.000 1.280 53 C CA 0.016 59.029 59.018 -0.008 0.000 1.744 53 C CB -1.703 26.017 27.740 -0.033 0.000 1.989 53 C HN 0.516 nan 8.230 nan 0.000 0.491 54 I N 1.667 122.184 120.570 -0.089 0.000 2.142 54 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 54 I C 2.887 178.973 176.117 -0.051 0.000 1.078 54 I CA 1.974 63.195 61.300 -0.131 0.000 1.343 54 I CB -0.545 37.287 38.000 -0.280 0.000 1.046 54 I HN 0.372 nan 8.210 nan 0.000 0.405 55 K N 0.736 121.143 120.400 0.012 0.000 2.002 55 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 55 K C 2.166 178.764 176.600 -0.002 0.000 1.048 55 K CA 1.506 57.798 56.287 0.008 0.000 0.930 55 K CB -0.222 32.309 32.500 0.052 0.000 0.714 55 K HN 0.272 nan 8.250 nan 0.000 0.438 56 I N 1.022 121.602 120.570 0.018 0.000 2.830 56 I HA -0.151 4.019 4.170 -0.000 0.000 0.263 56 I C 0.598 176.717 176.117 0.003 0.000 1.230 56 I CA 0.003 61.317 61.300 0.024 0.000 1.480 56 I CB 0.155 38.192 38.000 0.061 0.000 1.095 56 I HN 0.212 nan 8.210 nan 0.000 0.455 57 C N 3.326 122.617 119.300 -0.015 0.000 2.638 57 C HA 0.081 4.541 4.460 -0.000 0.000 0.410 57 C C -0.598 174.376 174.990 -0.027 0.000 1.404 57 C CA -1.214 57.789 59.018 -0.025 0.000 1.651 57 C CB -0.020 27.694 27.740 -0.044 0.000 2.495 57 C HN 0.296 nan 8.230 nan 0.000 0.606 58 P HA -0.029 nan 4.420 nan 0.000 0.234 58 P C 0.918 178.204 177.300 -0.024 0.000 1.167 58 P CA 1.210 64.296 63.100 -0.023 0.000 0.763 58 P CB 0.047 31.735 31.700 -0.021 0.000 0.835 59 Q N -2.430 117.354 119.800 -0.027 0.000 2.280 59 Q HA 0.232 4.572 4.340 -0.000 0.000 0.244 59 Q C 1.278 177.258 176.000 -0.034 0.000 0.847 59 Q CA 0.796 56.583 55.803 -0.026 0.000 0.945 59 Q CB 0.070 28.796 28.738 -0.021 0.000 1.115 59 Q HN 0.221 nan 8.270 nan 0.000 0.513 60 G N 1.498 110.272 108.800 -0.045 0.000 2.221 60 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.265 60 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.265 60 G C 0.878 175.737 174.900 -0.068 0.000 1.041 60 G CA 0.704 45.769 45.100 -0.058 0.000 0.807 60 G HN 0.455 nan 8.290 nan 0.000 0.502 61 A N -0.758 122.021 122.820 -0.068 0.000 1.930 61 A HA 0.478 4.798 4.320 -0.000 0.000 0.215 61 A C 1.366 178.862 177.584 -0.146 0.000 1.176 61 A CA 0.975 52.968 52.037 -0.074 0.000 0.632 61 A CB 0.052 19.026 19.000 -0.043 0.000 0.819 61 A HN 0.800 nan 8.150 nan 0.000 0.445 62 I N 1.739 122.209 120.570 -0.168 0.000 2.533 62 I HA 0.178 4.348 4.170 -0.000 0.000 0.284 62 I C -0.275 175.630 176.117 -0.352 0.000 1.109 62 I CA 0.184 61.325 61.300 -0.265 0.000 1.412 62 I CB 0.994 38.875 38.000 -0.198 0.000 1.396 62 I HN 0.102 nan 8.210 nan 0.000 0.543 63 T N 4.589 118.788 114.554 -0.591 0.000 2.906 63 T HA 0.677 5.027 4.350 -0.000 0.000 0.295 63 T C -0.444 173.919 174.700 -0.561 0.000 1.075 63 T CA -0.734 61.039 62.100 -0.546 0.000 1.005 63 T CB 1.920 70.487 68.868 -0.503 0.000 1.136 63 T HN 0.612 nan 8.240 nan 0.000 0.498 64 A N 1.688 124.326 122.820 -0.303 0.000 2.276 64 A HA 0.698 5.018 4.320 -0.000 0.000 0.316 64 A C 0.036 177.634 177.584 0.023 0.000 1.229 64 A CA -0.683 51.246 52.037 -0.180 0.000 0.851 64 A CB 0.431 19.308 19.000 -0.205 0.000 1.165 64 A HN 0.760 nan 8.150 nan 0.000 0.513 65 R N 4.445 124.998 120.500 0.088 0.000 2.215 65 R HA 0.364 4.704 4.340 -0.000 0.000 0.337 65 R C -2.602 173.629 176.300 -0.115 0.000 1.010 65 R CA -1.893 54.235 56.100 0.046 0.000 0.871 65 R CB 0.765 31.095 30.300 0.050 0.000 1.134 65 R HN 0.460 nan 8.270 nan 0.000 0.477 66 P HA -0.104 nan 4.420 nan 0.000 0.263 66 P C -0.874 176.269 177.300 -0.262 0.000 1.195 66 P CA 0.253 63.253 63.100 -0.166 0.000 0.762 66 P CB 0.111 31.786 31.700 -0.041 0.000 0.799 67 Y N 1.314 121.416 120.300 -0.329 0.000 2.585 67 Y HA -0.160 4.390 4.550 -0.000 0.000 0.413 67 Y C 1.961 177.530 175.900 -0.552 0.000 1.201 67 Y CA 0.554 58.358 58.100 -0.494 0.000 1.634 67 Y CB -1.286 36.710 38.460 -0.773 0.000 1.116 67 Y HN 0.488 nan 8.280 nan 0.000 0.474 68 A N 2.714 125.429 122.820 -0.174 0.000 2.178 68 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 68 A C 1.832 179.363 177.584 -0.089 0.000 1.157 68 A CA 1.291 53.252 52.037 -0.126 0.000 0.689 68 A CB -0.340 18.616 19.000 -0.075 0.000 0.787 68 A HN 0.822 nan 8.150 nan 0.000 0.465 69 D N -1.566 118.786 120.400 -0.080 0.000 2.339 69 D HA 0.072 4.712 4.640 -0.000 0.000 0.217 69 D C 0.739 177.123 176.300 0.140 0.000 1.050 69 D CA 0.613 54.635 54.000 0.037 0.000 0.856 69 D CB -0.276 40.584 40.800 0.100 0.000 0.922 69 D HN 0.627 nan 8.370 nan 0.000 0.518 70 F N -1.261 118.732 119.950 0.072 0.000 2.828 70 F HA 0.535 5.062 4.527 -0.000 0.000 0.368 70 F C 0.147 175.980 175.800 0.055 0.000 0.877 70 F CA -0.747 57.282 58.000 0.049 0.000 1.071 70 F CB -0.006 39.008 39.000 0.025 0.000 1.006 70 F HN 0.040 nan 8.300 nan 0.000 0.598 71 A N 3.155 125.850 122.820 -0.207 0.000 2.276 71 A HA 0.738 5.058 4.320 -0.000 0.000 0.300 71 A C -2.498 175.068 177.584 -0.030 0.000 1.235 71 A CA -1.492 50.513 52.037 -0.053 0.000 0.867 71 A CB -0.376 18.534 19.000 -0.151 0.000 1.137 71 A HN 0.108 nan 8.150 nan 0.000 0.527 72 P HA 0.217 nan 4.420 nan 0.000 0.270 72 P C -0.036 177.266 177.300 0.004 0.000 1.223 72 P CA -0.038 63.073 63.100 0.019 0.000 0.785 72 P CB 0.349 32.074 31.700 0.042 0.000 0.923 73 M N 0.650 120.251 119.600 0.001 0.000 2.226 73 M HA 0.343 4.823 4.480 -0.000 0.000 0.324 73 M C 1.457 177.767 176.300 0.016 0.000 1.112 73 M CA 1.227 56.526 55.300 -0.002 0.000 1.176 73 M CB 0.010 32.605 32.600 -0.008 0.000 1.430 73 M HN 0.754 nan 8.290 nan 0.000 0.462 74 G N 0.543 109.354 108.800 0.019 0.000 2.491 74 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.203 74 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.203 74 G C 0.347 175.269 174.900 0.037 0.000 1.052 74 G CA -0.422 44.699 45.100 0.035 0.000 0.675 74 G HN 1.077 nan 8.290 nan 0.000 0.504 75 G N 0.025 108.835 108.800 0.018 0.000 2.444 75 G HA2 0.632 4.592 3.960 -0.000 0.000 0.268 75 G HA3 0.632 4.592 3.960 -0.000 0.000 0.268 75 G C -0.306 174.589 174.900 -0.007 0.000 1.203 75 G CA 1.149 46.235 45.100 -0.022 0.000 0.835 75 G HN 1.123 nan 8.290 nan 0.000 0.543 76 T N -0.801 113.745 114.554 -0.014 0.000 2.830 76 T HA 0.397 4.747 4.350 -0.000 0.000 0.322 76 T C -1.373 173.374 174.700 0.078 0.000 1.501 76 T CA -0.466 61.663 62.100 0.048 0.000 1.036 76 T CB 0.888 69.802 68.868 0.076 0.000 1.379 76 T HN 0.685 nan 8.240 nan 0.000 0.493 77 C N 4.263 123.679 119.300 0.193 0.000 2.369 77 C HA 0.707 5.168 4.460 -0.000 0.000 0.322 77 C C -0.567 174.702 174.990 0.467 0.000 1.258 77 C CA -0.963 58.243 59.018 0.315 0.000 1.487 77 C CB 0.046 27.941 27.740 0.258 0.000 2.165 77 C HN 0.666 nan 8.230 nan 0.000 0.483 78 I N 6.210 127.010 120.570 0.384 0.000 2.354 78 I HA 0.359 4.529 4.170 -0.000 0.000 0.286 78 I C -2.208 173.961 176.117 0.087 0.000 1.007 78 I CA -2.413 59.028 61.300 0.235 0.000 1.167 78 I CB 1.432 39.498 38.000 0.110 0.000 1.320 78 I HN 0.364 nan 8.210 nan 0.000 0.458 79 P HA 0.368 nan 4.420 nan 0.000 0.288 79 P C -0.775 176.283 177.300 -0.403 0.000 1.267 79 P CA -0.591 62.035 63.100 -0.789 0.000 0.815 79 P CB 2.075 33.176 31.700 -1.000 0.000 0.989 80 L N 3.308 124.285 121.223 -0.409 0.000 2.366 80 L HA 0.411 4.751 4.340 -0.000 0.000 0.266 80 L C 0.252 176.985 176.870 -0.228 0.000 1.010 80 L CA -0.579 54.121 54.840 -0.232 0.000 0.879 80 L CB 0.696 42.667 42.059 -0.148 0.000 1.228 80 L HN 0.324 nan 8.230 nan 0.000 0.439 81 R N 2.341 122.729 120.500 -0.187 0.000 2.255 81 R HA 0.491 4.831 4.340 -0.000 0.000 0.326 81 R C 0.125 176.385 176.300 -0.067 0.000 0.986 81 R CA 0.039 56.064 56.100 -0.126 0.000 0.847 81 R CB 1.709 31.947 30.300 -0.103 0.000 1.111 81 R HN 0.707 nan 8.270 nan 0.000 0.452 82 G N 0.830 109.603 108.800 -0.045 0.000 2.766 82 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.206 82 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.206 82 G C 0.526 175.420 174.900 -0.011 0.000 2.072 82 G CA 0.666 45.749 45.100 -0.027 0.000 0.798 82 G HN 0.637 nan 8.290 nan 0.000 0.703 83 S N -2.057 113.641 115.700 -0.002 0.000 2.874 83 S HA 0.181 4.651 4.470 -0.000 0.000 0.271 83 S C 1.425 176.034 174.600 0.014 0.000 1.061 83 S CA 0.841 59.045 58.200 0.006 0.000 1.029 83 S CB 0.649 63.850 63.200 0.003 0.000 0.925 83 S HN 0.385 nan 8.310 nan 0.000 0.459 84 E N 1.995 122.203 120.200 0.014 0.000 2.162 84 E HA 0.086 4.436 4.350 -0.000 0.000 0.193 84 E C -0.330 176.291 176.600 0.034 0.000 0.953 84 E CA 0.929 57.342 56.400 0.022 0.000 0.849 84 E CB 0.299 30.009 29.700 0.017 0.000 0.810 84 E HN 0.757 nan 8.360 nan 0.000 0.470 85 D N -0.587 119.830 120.400 0.029 0.000 2.592 85 D HA 0.263 4.903 4.640 -0.000 0.000 0.263 85 D C -0.752 175.563 176.300 0.026 0.000 1.132 85 D CA -0.710 53.317 54.000 0.046 0.000 0.996 85 D CB 1.558 42.383 40.800 0.041 0.000 1.442 85 D HN 0.078 nan 8.370 nan 0.000 0.486 86 I N -0.331 120.270 120.570 0.052 0.000 2.509 86 I HA 0.390 4.560 4.170 -0.000 0.000 0.293 86 I C -1.085 174.994 176.117 -0.063 0.000 1.020 86 I CA -0.992 60.294 61.300 -0.025 0.000 1.088 86 I CB 1.692 39.706 38.000 0.024 0.000 1.267 86 I HN 0.286 nan 8.210 nan 0.000 0.430 87 M N 6.584 126.070 119.600 -0.190 0.000 2.227 87 M HA 0.349 4.829 4.480 -0.000 0.000 0.335 87 M C -1.720 174.443 176.300 -0.229 0.000 1.053 87 M CA -0.194 55.020 55.300 -0.143 0.000 0.973 87 M CB 1.525 34.064 32.600 -0.102 0.000 1.623 87 M HN 0.427 nan 8.290 nan 0.000 0.434 88 W N 1.154 122.484 121.300 0.049 0.000 2.573 88 W HA 0.621 5.281 4.660 0.000 0.000 0.326 88 W C -0.110 176.472 176.519 0.104 0.000 1.049 88 W CA -0.500 56.916 57.345 0.118 0.000 1.220 88 W CB 2.009 31.602 29.460 0.223 0.000 1.373 88 W HN 0.374 nan 8.180 nan 0.000 0.507 89 T N 4.522 119.303 114.554 0.378 0.000 2.881 89 T HA 0.516 4.866 4.350 -0.000 0.000 0.291 89 T C -1.187 173.670 174.700 0.263 0.000 0.990 89 T CA -0.655 61.589 62.100 0.239 0.000 0.976 89 T CB 0.227 69.167 68.868 0.121 0.000 0.970 89 T HN 0.240 nan 8.240 nan 0.000 0.438 90 I N 5.223 125.937 120.570 0.240 0.000 2.330 90 I HA 0.406 4.576 4.170 -0.000 0.000 0.286 90 I C 0.361 176.585 176.117 0.178 0.000 1.025 90 I CA -0.870 60.535 61.300 0.176 0.000 1.197 90 I CB 1.091 39.202 38.000 0.185 0.000 1.358 90 I HN 0.525 nan 8.210 nan 0.000 0.467 91 K N 7.068 127.533 120.400 0.107 0.000 2.263 91 K HA 0.371 4.691 4.320 -0.000 0.000 0.282 91 K C -0.636 176.021 176.600 0.094 0.000 1.089 91 K CA -0.383 55.988 56.287 0.139 0.000 0.907 91 K CB 0.394 32.956 32.500 0.103 0.000 1.148 91 K HN 0.242 nan 8.250 nan 0.000 0.470 92 F N 1.710 121.695 119.950 0.059 0.000 2.399 92 F HA 0.146 4.673 4.527 0.000 0.000 0.313 92 F C 2.140 177.967 175.800 0.045 0.000 1.202 92 F CA -0.072 57.960 58.000 0.053 0.000 1.192 92 F CB 0.610 39.638 39.000 0.046 0.000 1.256 92 F HN 0.550 nan 8.300 nan 0.000 0.558 93 R N 1.305 121.945 120.500 0.233 0.000 2.073 93 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 93 R C 1.836 178.214 176.300 0.130 0.000 1.134 93 R CA 2.058 58.243 56.100 0.141 0.000 0.952 93 R CB -0.411 29.957 30.300 0.114 0.000 0.850 93 R HN 0.778 nan 8.270 nan 0.000 0.433 94 N N -0.763 118.026 118.700 0.148 0.000 2.381 94 N HA -0.021 4.719 4.740 -0.000 0.000 0.182 94 N C 1.161 176.713 175.510 0.070 0.000 1.025 94 N CA 1.694 54.796 53.050 0.087 0.000 0.888 94 N CB 0.041 38.563 38.487 0.058 0.000 0.965 94 N HN 0.509 nan 8.380 nan 0.000 0.438 95 G N -1.675 107.186 108.800 0.101 0.000 2.421 95 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.188 95 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.188 95 G C -0.137 174.810 174.900 0.077 0.000 1.001 95 G CA 0.059 45.205 45.100 0.078 0.000 0.693 95 G HN 0.410 nan 8.290 nan 0.000 0.479 96 S N -0.165 115.570 115.700 0.059 0.000 2.573 96 S HA 0.524 4.994 4.470 -0.000 0.000 0.277 96 S C 0.252 174.925 174.600 0.123 0.000 1.346 96 S CA 0.402 58.599 58.200 -0.004 0.000 1.034 96 S CB 1.921 64.989 63.200 -0.221 0.000 0.879 96 S HN 0.945 nan 8.310 nan 0.000 0.528 97 V N 2.400 122.358 119.914 0.073 0.000 2.841 97 V HA 0.508 4.628 4.120 -0.000 0.000 0.310 97 V C -0.591 175.543 176.094 0.068 0.000 1.090 97 V CA -0.888 61.496 62.300 0.139 0.000 0.930 97 V CB 2.081 33.952 31.823 0.081 0.000 1.014 97 V HN 0.772 nan 8.190 nan 0.000 0.425 98 K N 3.254 123.725 120.400 0.119 0.000 2.443 98 K HA 0.633 4.953 4.320 -0.000 0.000 0.252 98 K C -1.014 175.450 176.600 -0.227 0.000 0.933 98 K CA -0.945 55.299 56.287 -0.071 0.000 0.792 98 K CB 2.692 35.226 32.500 0.055 0.000 1.185 98 K HN 0.398 nan 8.250 nan 0.000 0.425 99 R N 2.375 122.594 120.500 -0.468 0.000 2.532 99 R HA 0.550 4.890 4.340 -0.000 0.000 0.295 99 R C -1.057 174.778 176.300 -0.774 0.000 0.968 99 R CA -0.475 55.386 56.100 -0.400 0.000 0.916 99 R CB 0.789 30.959 30.300 -0.216 0.000 1.124 99 R HN 0.536 nan 8.270 nan 0.000 0.463 100 F N 0.722 120.655 119.950 -0.029 0.000 2.601 100 F HA 0.416 4.943 4.527 -0.000 0.000 0.309 100 F C 0.150 175.708 175.800 -0.403 0.000 1.089 100 F CA -0.821 57.028 58.000 -0.252 0.000 0.940 100 F CB 2.341 41.211 39.000 -0.217 0.000 1.273 100 F HN 0.075 nan 8.300 nan 0.000 0.450 101 K N 3.435 123.538 120.400 -0.494 0.000 2.578 101 K HA 0.602 4.922 4.320 -0.000 0.000 0.250 101 K C -2.138 174.156 176.600 -0.509 0.000 0.955 101 K CA -0.359 55.702 56.287 -0.377 0.000 0.825 101 K CB 1.158 33.565 32.500 -0.155 0.000 1.151 101 K HN 0.590 nan 8.250 nan 0.000 0.432 102 F N 4.463 124.516 119.950 0.172 0.000 2.540 102 F HA 0.444 4.971 4.527 -0.000 0.000 0.317 102 F C -2.003 173.852 175.800 0.091 0.000 1.104 102 F CA -2.307 55.770 58.000 0.130 0.000 0.913 102 F CB 1.835 40.923 39.000 0.147 0.000 1.170 102 F HN 0.356 nan 8.300 nan 0.000 0.450 103 P HA 0.077 nan 4.420 nan 0.000 0.271 103 P C 0.299 177.686 177.300 0.145 0.000 1.218 103 P CA -0.021 63.169 63.100 0.150 0.000 0.780 103 P CB 1.438 33.205 31.700 0.113 0.000 0.901 104 I N -0.256 120.376 120.570 0.103 0.000 4.312 104 I HA 0.385 4.555 4.170 -0.000 0.000 0.324 104 I C 0.299 176.452 176.117 0.060 0.000 1.298 104 I CA 0.484 61.836 61.300 0.088 0.000 1.231 104 I CB 0.228 38.281 38.000 0.088 0.000 1.152 104 I HN 0.294 nan 8.210 nan 0.000 0.421 105 R N 0.645 121.175 120.500 0.050 0.000 2.594 105 R HA 0.355 4.695 4.340 -0.000 0.000 0.265 105 R C 0.403 176.722 176.300 0.032 0.000 1.070 105 R CA 0.573 56.695 56.100 0.036 0.000 0.909 105 R CB 1.742 32.060 30.300 0.031 0.000 1.243 105 R HN 0.209 nan 8.270 nan 0.000 0.455 106 T N -2.043 112.527 114.554 0.026 0.000 3.021 106 T HA 0.017 4.367 4.350 -0.000 0.000 0.245 106 T C 1.064 175.774 174.700 0.017 0.000 1.028 106 T CA 0.816 62.929 62.100 0.022 0.000 1.139 106 T CB -0.170 68.711 68.868 0.021 0.000 0.884 106 T HN 0.654 nan 8.240 nan 0.000 0.457 107 T N 1.920 116.482 114.554 0.014 0.000 2.868 107 T HA 0.476 4.826 4.350 -0.000 0.000 0.292 107 T C -2.544 172.162 174.700 0.010 0.000 1.028 107 T CA -1.641 60.465 62.100 0.010 0.000 1.059 107 T CB 0.546 69.418 68.868 0.007 0.000 0.991 107 T HN 0.106 nan 8.240 nan 0.000 0.531 108 P HA 0.136 nan 4.420 nan 0.000 0.272 108 P C -0.026 177.277 177.300 0.005 0.000 1.230 108 P CA -0.414 62.689 63.100 0.006 0.000 0.788 108 P CB 0.445 32.147 31.700 0.004 0.000 0.949 109 E N 0.516 120.719 120.200 0.005 0.000 2.384 109 E HA 0.122 4.472 4.350 -0.000 0.000 0.266 109 E C 1.240 177.841 176.600 0.001 0.000 1.012 109 E CA 1.048 57.451 56.400 0.005 0.000 0.901 109 E CB -0.067 29.637 29.700 0.006 0.000 0.967 109 E HN 0.790 nan 8.360 nan 0.000 0.435 110 G N 3.206 112.007 108.800 0.001 0.000 2.189 110 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.267 110 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.267 110 G C 0.937 175.832 174.900 -0.009 0.000 0.975 110 G CA 1.162 46.260 45.100 -0.004 0.000 0.644 110 G HN 0.665 nan 8.290 nan 0.000 0.537 111 S N -0.393 115.302 115.700 -0.008 0.000 2.481 111 S HA 0.267 4.737 4.470 -0.000 0.000 0.231 111 S C 1.277 175.867 174.600 -0.018 0.000 0.996 111 S CA 0.457 58.652 58.200 -0.010 0.000 0.942 111 S CB -0.075 63.122 63.200 -0.005 0.000 0.768 111 S HN 0.637 nan 8.310 nan 0.000 0.520 112 I N 3.079 123.635 120.570 -0.023 0.000 2.845 112 I HA -0.010 4.160 4.170 -0.000 0.000 0.290 112 I C 0.124 176.204 176.117 -0.062 0.000 1.202 112 I CA 0.388 61.665 61.300 -0.039 0.000 1.406 112 I CB 0.237 38.212 38.000 -0.042 0.000 1.383 112 I HN 0.057 nan 8.210 nan 0.000 0.549 113 K N 8.888 129.252 120.400 -0.061 0.000 2.281 113 K HA 0.302 4.622 4.320 -0.000 0.000 0.272 113 K C -1.621 174.895 176.600 -0.140 0.000 1.048 113 K CA -1.553 54.683 56.287 -0.085 0.000 0.898 113 K CB 1.367 33.846 32.500 -0.036 0.000 1.128 113 K HN 0.285 nan 8.250 nan 0.000 0.460 114 P HA 0.013 nan 4.420 nan 0.000 0.217 114 P C 0.566 177.641 177.300 -0.376 0.000 1.154 114 P CA 1.102 63.887 63.100 -0.525 0.000 0.841 114 P CB 0.178 31.203 31.700 -1.124 0.000 0.788 115 F N -1.455 118.531 119.950 0.059 0.000 2.727 115 F HA 0.227 4.754 4.527 -0.000 0.000 0.302 115 F C 0.996 176.827 175.800 0.052 0.000 1.107 115 F CA -0.691 57.340 58.000 0.052 0.000 1.277 115 F CB -0.117 38.831 39.000 -0.085 0.000 1.079 115 F HN -0.212 nan 8.300 nan 0.000 0.594 116 E N 1.216 121.510 120.200 0.156 0.000 2.606 116 E HA 0.220 4.570 4.350 -0.000 0.000 0.248 116 E C 1.185 177.845 176.600 0.100 0.000 1.005 116 E CA 1.040 57.504 56.400 0.106 0.000 0.946 116 E CB 0.118 29.852 29.700 0.056 0.000 0.928 116 E HN 0.521 nan 8.360 nan 0.000 0.494 117 G N 4.089 112.946 108.800 0.094 0.000 2.241 117 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 117 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 117 G C 0.002 174.964 174.900 0.103 0.000 0.998 117 G CA 0.107 45.256 45.100 0.081 0.000 0.621 117 G HN 0.469 nan 8.290 nan 0.000 0.519 118 K N 1.341 121.835 120.400 0.158 0.000 2.118 118 K HA 0.530 4.850 4.320 -0.000 0.000 0.264 118 K C -2.160 174.553 176.600 0.189 0.000 1.000 118 K CA -1.799 54.614 56.287 0.210 0.000 0.929 118 K CB 0.353 33.083 32.500 0.383 0.000 1.021 118 K HN 0.113 nan 8.250 nan 0.000 0.463 119 P HA -0.025 nan 4.420 nan 0.000 0.267 119 P C -0.150 177.243 177.300 0.155 0.000 1.200 119 P CA -0.009 63.177 63.100 0.144 0.000 0.772 119 P CB 0.387 32.166 31.700 0.133 0.000 0.855 120 E N 1.172 121.401 120.200 0.049 0.000 2.312 120 E HA 0.538 4.888 4.350 -0.000 0.000 0.259 120 E C -0.453 176.138 176.600 -0.016 0.000 1.122 120 E CA -1.268 55.102 56.400 -0.049 0.000 0.922 120 E CB 0.471 30.124 29.700 -0.079 0.000 1.109 120 E HN 0.380 nan 8.360 nan 0.000 0.442 121 A N 1.291 124.054 122.820 -0.095 0.000 2.566 121 A HA 0.266 4.586 4.320 -0.000 0.000 0.245 121 A C 0.715 178.300 177.584 0.001 0.000 1.056 121 A CA 0.524 52.538 52.037 -0.038 0.000 0.757 121 A CB -0.351 18.590 19.000 -0.100 0.000 0.979 121 A HN 0.715 nan 8.150 nan 0.000 0.508 122 G N 1.287 110.109 108.800 0.036 0.000 3.152 122 G HA2 0.348 4.308 3.960 -0.000 0.000 0.157 122 G HA3 0.348 4.308 3.960 -0.000 0.000 0.157 122 G C -0.254 174.653 174.900 0.013 0.000 1.786 122 G CA 0.398 45.514 45.100 0.026 0.000 1.055 122 G HN 0.763 nan 8.290 nan 0.000 0.528 123 D N -0.804 119.605 120.400 0.014 0.000 2.198 123 D HA 0.325 4.965 4.640 -0.000 0.000 0.245 123 D C 1.461 177.767 176.300 0.010 0.000 1.079 123 D CA -0.373 53.632 54.000 0.008 0.000 0.854 123 D CB 1.432 42.236 40.800 0.007 0.000 1.148 123 D HN 0.050 nan 8.370 nan 0.000 0.456 124 L N 2.570 123.796 121.223 0.005 0.000 2.217 124 L HA -0.000 4.340 4.340 -0.000 0.000 0.211 124 L C 1.631 178.505 176.870 0.007 0.000 1.107 124 L CA 0.831 55.675 54.840 0.006 0.000 0.783 124 L CB -0.080 41.979 42.059 0.000 0.000 0.919 124 L HN 0.418 nan 8.230 nan 0.000 0.442 125 E N 0.062 120.265 120.200 0.005 0.000 2.502 125 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 125 E C 0.169 176.772 176.600 0.005 0.000 1.062 125 E CA -0.052 56.351 56.400 0.004 0.000 0.867 125 E CB -0.176 29.526 29.700 0.002 0.000 0.888 125 E HN 0.609 nan 8.360 nan 0.000 0.510 126 N N -0.876 117.828 118.700 0.007 0.000 2.604 126 N HA 0.139 4.879 4.740 -0.000 0.000 0.297 126 N C 0.391 175.906 175.510 0.009 0.000 1.266 126 N CA -0.448 52.606 53.050 0.007 0.000 0.961 126 N CB 0.434 38.925 38.487 0.007 0.000 1.166 126 N HN -0.322 nan 8.380 nan 0.000 0.601 127 E N -0.622 119.582 120.200 0.007 0.000 2.465 127 E HA 0.230 4.580 4.350 -0.000 0.000 0.195 127 E C -0.337 176.267 176.600 0.006 0.000 1.028 127 E CA -0.194 56.210 56.400 0.006 0.000 0.899 127 E CB -0.110 29.592 29.700 0.003 0.000 1.032 127 E HN 0.471 nan 8.360 nan 0.000 0.468 128 L N 1.807 123.036 121.223 0.009 0.000 2.319 128 L HA 0.119 4.459 4.340 -0.000 0.000 0.280 128 L C 0.057 176.937 176.870 0.017 0.000 1.099 128 L CA -0.593 54.252 54.840 0.007 0.000 0.828 128 L CB 0.451 42.516 42.059 0.010 0.000 1.150 128 L HN -0.136 nan 8.230 nan 0.000 0.442 129 L N 3.466 124.684 121.223 -0.007 0.000 2.452 129 L HA 0.022 4.362 4.340 -0.000 0.000 0.267 129 L C 0.955 177.806 176.870 -0.032 0.000 1.188 129 L CA 0.332 55.161 54.840 -0.018 0.000 0.821 129 L CB 0.399 42.406 42.059 -0.086 0.000 1.102 129 L HN 0.525 nan 8.230 nan 0.000 0.470 130 F N -0.535 119.418 119.950 0.006 0.000 2.307 130 F HA -0.125 4.402 4.527 0.000 0.000 0.301 130 F C 1.508 177.316 175.800 0.015 0.000 1.076 130 F CA 1.390 59.390 58.000 -0.001 0.000 1.383 130 F CB -1.289 37.696 39.000 -0.024 0.000 1.055 130 F HN 0.499 nan 8.300 nan 0.000 0.526 131 T N -0.821 113.388 114.554 -0.574 0.000 3.081 131 T HA 0.093 4.443 4.350 -0.000 0.000 0.255 131 T C 0.453 175.064 174.700 -0.148 0.000 1.113 131 T CA 0.155 62.037 62.100 -0.364 0.000 1.082 131 T CB -0.154 68.414 68.868 -0.500 0.000 0.939 131 T HN 0.377 nan 8.240 nan 0.000 0.506 132 E N 1.191 121.320 120.200 -0.119 0.000 2.250 132 E HA 0.371 4.721 4.350 -0.000 0.000 0.269 132 E C 0.826 177.413 176.600 -0.022 0.000 1.018 132 E CA -0.220 56.143 56.400 -0.061 0.000 0.873 132 E CB 1.302 30.966 29.700 -0.060 0.000 1.134 132 E HN 0.245 nan 8.360 nan 0.000 0.403 133 T N -2.404 112.142 114.554 -0.014 0.000 2.954 133 T HA 0.504 4.854 4.350 -0.000 0.000 0.252 133 T C 0.218 174.917 174.700 -0.002 0.000 0.983 133 T CA -0.060 62.039 62.100 -0.001 0.000 0.941 133 T CB 0.653 69.522 68.868 0.003 0.000 1.141 133 T HN 0.415 nan 8.240 nan 0.000 0.500 134 A N 0.726 123.541 122.820 -0.007 0.000 2.574 134 A HA 0.758 5.078 4.320 -0.000 0.000 0.297 134 A C -1.737 175.841 177.584 -0.009 0.000 1.062 134 A CA -0.864 51.169 52.037 -0.006 0.000 0.686 134 A CB 1.194 20.192 19.000 -0.004 0.000 1.285 134 A HN 0.338 nan 8.150 nan 0.000 0.403 135 L N 0.908 122.126 121.223 -0.008 0.000 2.341 135 L HA 0.618 4.958 4.340 -0.000 0.000 0.267 135 L C 0.108 176.974 176.870 -0.007 0.000 1.009 135 L CA -0.783 54.052 54.840 -0.009 0.000 0.819 135 L CB 2.511 44.565 42.059 -0.008 0.000 1.323 135 L HN 0.760 nan 8.230 nan 0.000 0.425 136 T N 1.174 115.724 114.554 -0.007 0.000 2.869 136 T HA 0.402 4.752 4.350 -0.000 0.000 0.295 136 T C -0.038 174.659 174.700 -0.005 0.000 0.987 136 T CA -0.489 61.608 62.100 -0.006 0.000 1.109 136 T CB 1.340 70.204 68.868 -0.007 0.000 0.932 136 T HN 0.202 nan 8.240 nan 0.000 0.518 137 V N 4.453 124.364 119.914 -0.004 0.000 2.532 137 V HA 0.329 4.449 4.120 -0.000 0.000 0.295 137 V C -1.963 174.128 176.094 -0.004 0.000 1.041 137 V CA -2.130 60.167 62.300 -0.004 0.000 0.926 137 V CB 0.605 32.426 31.823 -0.003 0.000 0.992 137 V HN 0.747 nan 8.190 nan 0.000 0.457 138 P HA 0.006 nan 4.420 nan 0.000 0.260 138 P C 0.762 178.059 177.300 -0.004 0.000 1.172 138 P CA 0.213 63.311 63.100 -0.004 0.000 0.760 138 P CB 0.455 32.153 31.700 -0.004 0.000 0.773 139 Q N 1.638 121.436 119.800 -0.004 0.000 2.045 139 Q HA -0.084 4.256 4.340 -0.000 0.000 0.206 139 Q C 0.144 176.142 176.000 -0.003 0.000 0.991 139 Q CA 1.505 57.306 55.803 -0.003 0.000 0.851 139 Q CB 0.092 28.828 28.738 -0.004 0.000 0.911 139 Q HN 0.314 nan 8.270 nan 0.000 0.418 140 V N 0.181 120.093 119.914 -0.003 0.000 2.483 140 V HA 0.520 4.640 4.120 -0.000 0.000 0.297 140 V C -0.759 175.333 176.094 -0.003 0.000 1.027 140 V CA -0.589 61.710 62.300 -0.003 0.000 0.855 140 V CB 1.497 33.318 31.823 -0.003 0.000 0.995 140 V HN 0.160 nan 8.190 nan 0.000 0.424 141 A N 5.781 128.599 122.820 -0.003 0.000 2.511 141 A HA 0.750 5.070 4.320 -0.000 0.000 0.340 141 A C -0.561 177.021 177.584 -0.003 0.000 1.396 141 A CA -0.308 51.727 52.037 -0.003 0.000 0.887 141 A CB 0.109 19.107 19.000 -0.003 0.000 1.145 141 A HN 0.619 nan 8.150 nan 0.000 0.497 142 L N 1.150 122.371 121.223 -0.003 0.000 2.482 142 L HA 0.652 4.992 4.340 -0.000 0.000 0.242 142 L C 1.179 178.047 176.870 -0.003 0.000 1.210 142 L CA 0.688 55.526 54.840 -0.003 0.000 0.819 142 L CB 0.804 42.861 42.059 -0.003 0.000 1.203 142 L HN 0.690 nan 8.230 nan 0.000 0.495 143 G N 0.417 109.215 108.800 -0.003 0.000 4.101 143 G HA2 0.268 4.228 3.960 -0.000 0.000 0.262 143 G HA3 0.268 4.228 3.960 -0.000 0.000 0.262 143 G C -0.838 174.060 174.900 -0.003 0.000 1.181 143 G CA -0.358 44.740 45.100 -0.003 0.000 0.640 143 G HN 0.274 nan 8.290 nan 0.000 0.467 144 Q N 1.192 120.990 119.800 -0.003 0.000 2.368 144 Q HA 0.256 4.596 4.340 -0.000 0.000 0.256 144 Q C -0.128 175.870 176.000 -0.003 0.000 0.980 144 Q CA -0.344 55.457 55.803 -0.004 0.000 0.887 144 Q CB 2.351 31.087 28.738 -0.004 0.000 1.221 144 Q HN 0.472 nan 8.270 nan 0.000 0.458 145 K N 1.008 121.406 120.400 -0.003 0.000 2.379 145 K HA 0.224 4.544 4.320 -0.000 0.000 0.284 145 K C 0.872 177.470 176.600 -0.004 0.000 1.044 145 K CA 0.064 56.349 56.287 -0.003 0.000 0.974 145 K CB 0.757 33.255 32.500 -0.003 0.000 0.962 145 K HN 0.667 nan 8.250 nan 0.000 0.474 146 A N 4.031 126.849 122.820 -0.004 0.000 2.015 146 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 146 A C -0.249 177.333 177.584 -0.004 0.000 1.163 146 A CA 0.850 52.885 52.037 -0.004 0.000 0.646 146 A CB -0.123 18.875 19.000 -0.004 0.000 0.806 146 A HN 0.832 nan 8.150 nan 0.000 0.448 147 Q N -1.333 118.465 119.800 -0.004 0.000 2.667 147 Q HA -0.153 4.187 4.340 -0.000 0.000 0.210 147 Q C -0.662 175.336 176.000 -0.003 0.000 1.417 147 Q CA 1.227 57.028 55.803 -0.004 0.000 0.607 147 Q CB -1.684 27.052 28.738 -0.004 0.000 0.739 147 Q HN 1.005 nan 8.270 nan 0.000 0.315 148 I N -0.654 119.914 120.570 -0.003 0.000 2.297 148 I HA 0.732 4.902 4.170 -0.000 0.000 0.291 148 I C 0.740 176.856 176.117 -0.002 0.000 1.033 148 I CA -0.720 60.579 61.300 -0.002 0.000 1.253 148 I CB 1.499 39.498 38.000 -0.002 0.000 1.396 148 I HN 0.550 nan 8.210 nan 0.000 0.476 149 A N 4.623 127.442 122.820 -0.003 0.000 2.313 149 A HA 0.215 4.535 4.320 -0.000 0.000 0.261 149 A C 0.070 177.653 177.584 -0.001 0.000 1.090 149 A CA -0.339 51.696 52.037 -0.002 0.000 0.807 149 A CB 0.367 19.365 19.000 -0.003 0.000 1.055 149 A HN 0.810 nan 8.150 nan 0.000 0.492 150 D N 0.047 120.447 120.400 -0.000 0.000 2.357 150 D HA 0.375 5.015 4.640 -0.000 0.000 0.242 150 D C 0.275 176.577 176.300 0.003 0.000 1.153 150 D CA 0.603 54.605 54.000 0.002 0.000 0.918 150 D CB 1.161 41.962 40.800 0.003 0.000 1.181 150 D HN 0.535 nan 8.370 nan 0.000 0.435 151 A N 3.321 126.144 122.820 0.005 0.000 3.056 151 A HA 0.153 4.473 4.320 -0.000 0.000 0.274 151 A C 0.437 178.027 177.584 0.009 0.000 1.661 151 A CA -0.196 51.845 52.037 0.006 0.000 1.363 151 A CB -0.256 18.748 19.000 0.007 0.000 1.139 151 A HN 0.451 nan 8.150 nan 0.000 0.598 152 E N -0.107 120.098 120.200 0.008 0.000 2.283 152 E HA 0.258 4.608 4.350 -0.000 0.000 0.267 152 E C 1.147 177.754 176.600 0.012 0.000 1.045 152 E CA 0.254 56.661 56.400 0.012 0.000 0.884 152 E CB 1.055 30.760 29.700 0.008 0.000 1.106 152 E HN 0.600 nan 8.360 nan 0.000 0.408 153 T N -1.926 112.639 114.554 0.019 0.000 3.051 153 T HA -0.035 4.315 4.350 -0.000 0.000 0.255 153 T C 1.045 175.749 174.700 0.007 0.000 1.085 153 T CA 0.371 62.483 62.100 0.020 0.000 1.109 153 T CB 0.139 69.030 68.868 0.039 0.000 0.921 153 T HN 0.430 nan 8.240 nan 0.000 0.488 154 S N 1.324 117.023 115.700 -0.002 0.000 3.812 154 S HA -0.166 4.304 4.470 -0.000 0.000 0.341 154 S C -0.129 174.438 174.600 -0.055 0.000 1.057 154 S CA 0.753 58.939 58.200 -0.024 0.000 1.015 154 S CB -2.030 61.156 63.200 -0.024 0.000 0.893 154 S HN 1.083 nan 8.310 nan 0.000 0.476 155 Q N 0.346 120.110 119.800 -0.060 0.000 2.304 155 Q HA 0.715 5.055 4.340 -0.000 0.000 0.270 155 Q C -0.499 175.372 176.000 -0.214 0.000 1.035 155 Q CA -0.817 54.886 55.803 -0.168 0.000 0.781 155 Q CB 1.680 30.336 28.738 -0.136 0.000 1.261 155 Q HN 0.440 nan 8.270 nan 0.000 0.444 156 c N 4.084 122.470 118.600 -0.356 0.000 2.379 156 c HA 0.674 5.244 4.570 -0.000 0.000 0.323 156 c C -1.294 172.582 174.090 -0.357 0.000 1.262 156 c CA -0.394 55.816 56.329 -0.198 0.000 1.581 156 c CB 0.039 42.504 42.510 -0.076 0.000 2.221 156 c HN 1.088 nan 8.230 nan 0.000 0.497 157 W N 6.075 127.449 121.300 0.124 0.000 1.817 157 W HA 0.465 5.125 4.660 -0.000 0.000 0.289 157 W C 0.063 176.513 176.519 -0.115 0.000 0.841 157 W CA -0.549 56.795 57.345 -0.002 0.000 2.216 157 W CB 0.284 29.698 29.460 -0.078 0.000 2.396 157 W HN 0.729 nan 8.180 nan 0.000 0.421 158 F N 0.129 120.165 119.950 0.143 0.000 2.897 158 F HA -0.005 4.522 4.527 -0.000 0.000 0.364 158 F C 0.918 176.754 175.800 0.061 0.000 0.940 158 F CA 0.013 58.071 58.000 0.097 0.000 1.106 158 F CB 0.656 39.696 39.000 0.065 0.000 1.034 158 F HN -0.127 nan 8.300 nan 0.000 0.583 159 D N 0.131 120.646 120.400 0.193 0.000 2.078 159 D HA -0.169 4.471 4.640 -0.000 0.000 0.169 159 D C -0.028 176.331 176.300 0.097 0.000 1.364 159 D CA 1.087 55.156 54.000 0.115 0.000 1.286 159 D CB -1.041 39.821 40.800 0.104 0.000 1.274 159 D HN 0.152 nan 8.370 nan 0.000 0.522 160 L N 1.115 122.419 121.223 0.135 0.000 2.329 160 L HA 0.311 4.651 4.340 -0.000 0.000 0.279 160 L C -1.212 175.677 176.870 0.032 0.000 1.014 160 L CA -1.915 52.964 54.840 0.064 0.000 0.814 160 L CB 1.651 43.737 42.059 0.046 0.000 1.257 160 L HN -0.292 nan 8.230 nan 0.000 0.424 161 P HA -0.313 nan 4.420 nan 0.000 0.232 161 P C 0.413 177.697 177.300 -0.026 0.000 1.135 161 P CA 1.366 64.456 63.100 -0.018 0.000 0.969 161 P CB -0.024 31.660 31.700 -0.027 0.000 0.777 162 c N -3.288 115.278 118.600 -0.056 0.000 4.585 162 c HA -0.061 4.509 4.570 -0.000 0.000 0.310 162 c C 0.667 174.715 174.090 -0.070 0.000 1.096 162 c CA -0.224 56.059 56.329 -0.076 0.000 2.659 162 c CB -2.916 39.585 42.510 -0.014 0.000 1.196 162 c HN 0.341 nan 8.230 nan 0.000 0.709 163 E N 0.604 120.757 120.200 -0.078 0.000 2.336 163 E HA 0.441 4.791 4.350 -0.000 0.000 0.214 163 E C 1.387 177.947 176.600 -0.067 0.000 1.144 163 E CA 1.232 57.597 56.400 -0.059 0.000 1.294 163 E CB -0.197 29.475 29.700 -0.047 0.000 1.263 163 E HN 0.953 nan 8.360 nan 0.000 0.439 164 G N 0.506 109.255 108.800 -0.085 0.000 2.549 164 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.338 164 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.338 164 G C 0.574 175.431 174.900 -0.071 0.000 1.342 164 G CA 0.051 45.104 45.100 -0.079 0.000 0.935 164 G HN 1.118 nan 8.290 nan 0.000 0.534 165 G N -1.447 107.323 108.800 -0.050 0.000 3.409 165 G HA2 0.392 4.352 3.960 -0.000 0.000 0.686 165 G HA3 0.392 4.352 3.960 -0.000 0.000 0.686 165 G C -0.186 174.690 174.900 -0.041 0.000 1.017 165 G CA 0.421 45.497 45.100 -0.040 0.000 0.854 165 G HN 2.720 nan 8.290 nan 0.000 0.508 166 N N 0.117 118.801 118.700 -0.026 0.000 3.996 166 N HA 0.016 4.756 4.740 -0.000 0.000 0.296 166 N C 0.515 176.016 175.510 -0.015 0.000 2.150 166 N CA 0.990 54.028 53.050 -0.019 0.000 2.698 166 N CB 0.118 38.593 38.487 -0.020 0.000 0.443 166 N HN 1.973 nan 8.380 nan 0.000 0.615 167 R N 0.000 120.498 120.500 -0.004 0.000 2.786 167 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 167 R CA 0.000 56.104 56.100 0.007 0.000 0.921 167 R CB 0.000 30.308 30.300 0.013 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535