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 3hx5_1_s DATA FIRST_RESID 1 DATA SEQUENCE MSSQIRQNYS TDVEAAVNSL VNLYLQASYT YLSLGFYFDR DDVALEGVSH DATA SEQUENCE FFRELAEEKR EGYERLLKMQ NQRGGRALFQ DIKKPAEDEW GKTPDAMKAA DATA SEQUENCE MALEKKLNQA LLDLHALGSA RTDPHLCDFL ETHFLDEEVK LIKKMGDHLT DATA SEQUENCE NLHRL 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 S N -0.153 115.549 115.700 0.003 0.000 2.540 2 S HA 0.576 5.046 4.470 -0.000 0.000 0.275 2 S C -0.711 173.890 174.600 0.002 0.000 1.123 2 S CA -0.248 57.956 58.200 0.007 0.000 0.907 2 S CB 1.738 64.944 63.200 0.010 0.000 1.081 2 S HN 0.807 nan 8.310 nan 0.000 0.476 3 S N 2.663 118.364 115.700 0.002 0.000 2.810 3 S HA -0.079 4.391 4.470 -0.000 0.000 0.329 3 S C 1.629 176.220 174.600 -0.014 0.000 1.231 3 S CA 0.865 59.059 58.200 -0.010 0.000 1.042 3 S CB 0.125 63.313 63.200 -0.019 0.000 0.756 3 S HN 0.819 nan 8.310 nan 0.000 0.504 4 Q N 4.323 124.112 119.800 -0.017 0.000 2.443 4 Q HA -0.115 4.225 4.340 -0.000 0.000 0.213 4 Q C 1.346 177.331 176.000 -0.026 0.000 0.982 4 Q CA 1.836 57.628 55.803 -0.018 0.000 0.894 4 Q CB -0.571 28.157 28.738 -0.017 0.000 0.947 4 Q HN 0.990 nan 8.270 nan 0.000 0.480 5 I N -3.389 117.159 120.570 -0.037 0.000 4.154 5 I HA 0.297 4.467 4.170 -0.000 0.000 0.334 5 I C 0.584 176.664 176.117 -0.062 0.000 1.371 5 I CA -0.854 60.415 61.300 -0.052 0.000 1.110 5 I CB 0.349 38.307 38.000 -0.069 0.000 1.085 5 I HN -0.079 nan 8.210 nan 0.000 0.398 6 R N 3.068 123.542 120.500 -0.044 0.000 2.449 6 R HA 0.221 4.561 4.340 -0.000 0.000 0.296 6 R C -0.666 175.632 176.300 -0.004 0.000 1.047 6 R CA 0.366 56.450 56.100 -0.027 0.000 1.018 6 R CB 0.469 30.780 30.300 0.019 0.000 0.962 6 R HN 0.502 nan 8.270 nan 0.000 0.428 7 Q N 3.817 123.619 119.800 0.002 0.000 2.296 7 Q HA 0.053 4.393 4.340 -0.000 0.000 0.254 7 Q C -1.192 174.836 176.000 0.047 0.000 0.936 7 Q CA -0.454 55.356 55.803 0.013 0.000 0.834 7 Q CB 1.167 29.896 28.738 -0.016 0.000 1.340 7 Q HN 0.853 nan 8.270 nan 0.000 0.428 8 N N 2.608 121.345 118.700 0.060 0.000 2.740 8 N HA -0.271 4.469 4.740 -0.000 0.000 0.248 8 N C -2.206 173.387 175.510 0.139 0.000 1.062 8 N CA 0.927 54.020 53.050 0.071 0.000 0.704 8 N CB -0.994 37.525 38.487 0.053 0.000 0.968 8 N HN 0.586 nan 8.380 nan 0.000 0.547 9 Y N 0.638 120.926 120.300 -0.020 0.000 2.488 9 Y HA 0.431 4.981 4.550 -0.000 0.000 0.330 9 Y C -0.064 175.823 175.900 -0.021 0.000 1.013 9 Y CA -0.570 57.517 58.100 -0.022 0.000 1.304 9 Y CB 0.337 38.776 38.460 -0.035 0.000 1.098 9 Y HN 0.273 nan 8.280 nan 0.000 0.498 10 S N 1.322 116.870 115.700 -0.254 0.000 2.568 10 S HA 0.007 4.476 4.470 -0.000 0.000 0.282 10 S C 1.335 175.756 174.600 -0.299 0.000 1.338 10 S CA 0.128 58.198 58.200 -0.217 0.000 1.045 10 S CB 1.111 64.210 63.200 -0.168 0.000 0.873 10 S HN 0.802 nan 8.310 nan 0.000 0.516 11 T N -0.711 113.749 114.554 -0.157 0.000 2.929 11 T HA -0.131 4.219 4.350 -0.000 0.000 0.271 11 T C 0.773 175.387 174.700 -0.142 0.000 1.085 11 T CA 1.492 63.518 62.100 -0.124 0.000 1.125 11 T CB -0.752 68.079 68.868 -0.062 0.000 0.874 11 T HN 0.671 nan 8.240 nan 0.000 0.494 12 D N 1.278 121.591 120.400 -0.144 0.000 2.084 12 D HA -0.039 4.601 4.640 -0.000 0.000 0.194 12 D C 2.239 178.445 176.300 -0.157 0.000 0.990 12 D CA 0.954 54.883 54.000 -0.120 0.000 0.826 12 D CB -0.427 40.316 40.800 -0.095 0.000 0.971 12 D HN 0.230 nan 8.370 nan 0.000 0.453 13 V N 0.799 120.561 119.914 -0.253 0.000 2.343 13 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 13 V C 2.333 178.251 176.094 -0.293 0.000 1.051 13 V CA 1.838 63.957 62.300 -0.302 0.000 1.036 13 V CB -0.489 31.042 31.823 -0.486 0.000 0.654 13 V HN 0.260 nan 8.190 nan 0.000 0.451 14 E N 0.377 120.343 120.200 -0.390 0.000 2.023 14 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 14 E C 2.255 178.817 176.600 -0.064 0.000 1.003 14 E CA 1.704 58.027 56.400 -0.130 0.000 0.809 14 E CB -0.303 29.373 29.700 -0.040 0.000 0.755 14 E HN 0.537 nan 8.360 nan 0.000 0.449 15 A N 1.115 123.886 122.820 -0.081 0.000 1.908 15 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 15 A C 2.398 179.952 177.584 -0.049 0.000 1.181 15 A CA 2.118 54.120 52.037 -0.058 0.000 0.627 15 A CB -0.848 18.120 19.000 -0.054 0.000 0.818 15 A HN 0.456 nan 8.150 nan 0.000 0.445 16 A N -0.794 121.993 122.820 -0.056 0.000 1.969 16 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 16 A C 2.205 179.778 177.584 -0.019 0.000 1.169 16 A CA 1.650 53.666 52.037 -0.035 0.000 0.635 16 A CB -0.707 18.269 19.000 -0.040 0.000 0.810 16 A HN 0.363 nan 8.150 nan 0.000 0.445 17 V N 0.726 120.628 119.914 -0.020 0.000 2.323 17 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 17 V C 2.244 178.331 176.094 -0.012 0.000 1.041 17 V CA 2.056 64.358 62.300 0.003 0.000 1.025 17 V CB -0.945 30.901 31.823 0.039 0.000 0.656 17 V HN 0.518 nan 8.190 nan 0.000 0.451 18 N N -0.052 118.621 118.700 -0.046 0.000 2.205 18 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 18 N C 2.094 177.564 175.510 -0.066 0.000 1.015 18 N CA 1.721 54.708 53.050 -0.104 0.000 0.862 18 N CB -0.408 37.997 38.487 -0.136 0.000 0.986 18 N HN 0.385 nan 8.380 nan 0.000 0.429 19 S N 0.032 115.715 115.700 -0.029 0.000 2.371 19 S HA 0.019 4.489 4.470 -0.000 0.000 0.224 19 S C 1.723 176.345 174.600 0.036 0.000 1.029 19 S CA 0.299 58.497 58.200 -0.002 0.000 0.978 19 S CB -0.197 63.001 63.200 -0.003 0.000 0.833 19 S HN 0.225 nan 8.310 nan 0.000 0.466 20 L N 1.584 122.839 121.223 0.052 0.000 2.141 20 L HA 0.075 4.415 4.340 -0.000 0.000 0.209 20 L C 2.108 179.101 176.870 0.205 0.000 1.094 20 L CA 1.413 56.326 54.840 0.122 0.000 0.763 20 L CB -0.649 41.468 42.059 0.095 0.000 0.908 20 L HN 0.163 nan 8.230 nan 0.000 0.437 21 V N 0.194 120.183 119.914 0.126 0.000 2.343 21 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 21 V C 2.520 178.696 176.094 0.135 0.000 1.051 21 V CA 1.938 64.328 62.300 0.150 0.000 1.036 21 V CB -0.897 30.953 31.823 0.045 0.000 0.654 21 V HN 0.616 nan 8.190 nan 0.000 0.451 22 N N 0.132 118.877 118.700 0.076 0.000 2.166 22 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 22 N C 1.824 177.389 175.510 0.092 0.000 1.019 22 N CA 1.297 54.388 53.050 0.069 0.000 0.856 22 N CB -0.113 38.402 38.487 0.046 0.000 0.993 22 N HN 0.357 nan 8.380 nan 0.000 0.426 23 L N 0.439 121.730 121.223 0.113 0.000 2.046 23 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 23 L C 1.799 178.732 176.870 0.105 0.000 1.077 23 L CA 1.548 56.440 54.840 0.087 0.000 0.747 23 L CB -1.079 41.022 42.059 0.069 0.000 0.896 23 L HN 0.152 nan 8.230 nan 0.000 0.432 24 Y N -1.097 119.286 120.300 0.138 0.000 2.242 24 Y HA -0.174 4.376 4.550 -0.000 0.000 0.291 24 Y C 2.376 178.422 175.900 0.244 0.000 1.137 24 Y CA 1.325 59.566 58.100 0.235 0.000 1.181 24 Y CB -0.184 38.486 38.460 0.349 0.000 0.989 24 Y HN 0.112 nan 8.280 nan 0.000 0.527 25 L N -0.520 120.833 121.223 0.216 0.000 2.046 25 L HA -0.284 4.056 4.340 -0.000 0.000 0.208 25 L C 2.522 179.477 176.870 0.143 0.000 1.077 25 L CA 1.640 56.481 54.840 0.000 0.000 0.747 25 L CB -0.481 41.465 42.059 -0.190 0.000 0.896 25 L HN 0.209 nan 8.230 nan 0.000 0.432 26 Q N -0.039 119.839 119.800 0.130 0.000 2.061 26 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 26 Q C 2.215 178.272 176.000 0.095 0.000 0.984 26 Q CA 2.167 58.043 55.803 0.122 0.000 0.846 26 Q CB -0.224 28.552 28.738 0.063 0.000 0.902 26 Q HN 0.456 nan 8.270 nan 0.000 0.421 27 A N -0.402 122.451 122.820 0.055 0.000 1.902 27 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 27 A C 2.269 179.908 177.584 0.093 0.000 1.181 27 A CA 1.824 53.840 52.037 -0.034 0.000 0.623 27 A CB -1.180 17.788 19.000 -0.054 0.000 0.818 27 A HN 0.479 nan 8.150 nan 0.000 0.443 28 S N -1.789 114.084 115.700 0.289 0.000 2.353 28 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 28 S C 1.979 176.788 174.600 0.348 0.000 1.035 28 S CA 1.667 60.096 58.200 0.382 0.000 1.025 28 S CB -0.566 62.907 63.200 0.454 0.000 0.902 28 S HN 0.601 nan 8.310 nan 0.000 0.440 29 Y N 2.443 122.824 120.300 0.136 0.000 2.165 29 Y HA -0.078 4.472 4.550 -0.000 0.000 0.286 29 Y C 2.682 178.624 175.900 0.070 0.000 1.155 29 Y CA 1.848 60.010 58.100 0.102 0.000 1.164 29 Y CB -1.297 37.205 38.460 0.070 0.000 0.978 29 Y HN 0.302 nan 8.280 nan 0.000 0.513 30 T N -0.234 114.374 114.554 0.090 0.000 2.746 30 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 30 T C 1.590 176.149 174.700 -0.236 0.000 1.039 30 T CA 1.753 63.765 62.100 -0.147 0.000 1.142 30 T CB -0.517 68.163 68.868 -0.313 0.000 0.866 30 T HN 0.300 nan 8.240 nan 0.000 0.444 31 Y N 0.717 120.976 120.300 -0.069 0.000 2.373 31 Y HA 0.117 4.667 4.550 -0.000 0.000 0.293 31 Y C 2.019 177.946 175.900 0.045 0.000 1.129 31 Y CA -0.246 57.794 58.100 -0.099 0.000 1.226 31 Y CB -0.636 37.830 38.460 0.011 0.000 1.000 31 Y HN 0.131 nan 8.280 nan 0.000 0.549 32 L N -1.152 120.264 121.223 0.321 0.000 2.093 32 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 32 L C 2.482 179.602 176.870 0.417 0.000 1.085 32 L CA 1.938 57.013 54.840 0.391 0.000 0.755 32 L CB -0.999 41.306 42.059 0.410 0.000 0.904 32 L HN 0.104 nan 8.230 nan 0.000 0.435 33 S N -0.858 115.019 115.700 0.295 0.000 2.355 33 S HA -0.126 4.344 4.470 -0.000 0.000 0.222 33 S C 2.055 176.823 174.600 0.279 0.000 1.031 33 S CA 1.443 59.827 58.200 0.307 0.000 0.993 33 S CB -0.425 62.938 63.200 0.272 0.000 0.859 33 S HN 0.496 nan 8.310 nan 0.000 0.453 34 L N 0.805 121.952 121.223 -0.127 0.000 2.079 34 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 34 L C 2.648 179.695 176.870 0.296 0.000 1.081 34 L CA 1.288 55.884 54.840 -0.406 0.000 0.752 34 L CB -0.874 40.484 42.059 -1.169 0.000 0.896 34 L HN 0.509 nan 8.230 nan 0.000 0.433 35 G N -0.800 108.193 108.800 0.321 0.000 2.404 35 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.215 35 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.215 35 G C 1.278 176.315 174.900 0.228 0.000 1.174 35 G CA 0.392 45.697 45.100 0.343 0.000 0.780 35 G HN 0.250 nan 8.290 nan 0.000 0.537 36 F N -0.666 119.466 119.950 0.304 0.000 2.661 36 F HA 0.145 4.672 4.527 0.000 0.000 0.298 36 F C 2.126 178.095 175.800 0.280 0.000 1.137 36 F CA 0.160 58.315 58.000 0.257 0.000 1.454 36 F CB -0.091 39.034 39.000 0.207 0.000 1.103 36 F HN 0.221 nan 8.300 nan 0.000 0.577 37 Y N -0.326 120.176 120.300 0.337 0.000 2.163 37 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 37 Y C 1.660 177.601 175.900 0.069 0.000 1.136 37 Y CA 1.393 59.612 58.100 0.198 0.000 1.147 37 Y CB -0.920 37.679 38.460 0.232 0.000 0.987 37 Y HN 0.016 nan 8.280 nan 0.000 0.509 38 F N 0.116 120.080 119.950 0.023 0.000 2.748 38 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 38 F C 1.757 177.515 175.800 -0.070 0.000 1.154 38 F CA 1.205 59.146 58.000 -0.098 0.000 1.446 38 F CB -0.214 38.830 39.000 0.072 0.000 1.112 38 F HN 0.120 nan 8.300 nan 0.000 0.584 39 D N -0.102 120.362 120.400 0.107 0.000 2.349 39 D HA 0.005 4.645 4.640 -0.000 0.000 0.215 39 D C 0.740 177.070 176.300 0.049 0.000 1.016 39 D CA 0.108 54.141 54.000 0.056 0.000 0.870 39 D CB 0.192 40.989 40.800 -0.005 0.000 0.917 39 D HN 0.023 nan 8.370 nan 0.000 0.524 40 R N 1.004 121.509 120.500 0.009 0.000 2.640 40 R HA 0.018 4.358 4.340 -0.000 0.000 0.270 40 R C 1.362 177.650 176.300 -0.021 0.000 1.024 40 R CA 0.634 56.730 56.100 -0.005 0.000 1.085 40 R CB 0.446 30.701 30.300 -0.074 0.000 0.963 40 R HN 0.315 nan 8.270 nan 0.000 0.426 41 D N 1.809 122.211 120.400 0.004 0.000 2.263 41 D HA -0.172 4.468 4.640 -0.000 0.000 0.208 41 D C 0.263 176.554 176.300 -0.015 0.000 0.971 41 D CA 1.120 55.121 54.000 0.002 0.000 0.867 41 D CB 0.007 40.816 40.800 0.014 0.000 0.929 41 D HN 0.611 nan 8.370 nan 0.000 0.492 42 D N 0.137 120.518 120.400 -0.032 0.000 2.340 42 D HA 0.016 4.656 4.640 -0.000 0.000 0.217 42 D C 1.528 177.781 176.300 -0.077 0.000 1.081 42 D CA -0.171 53.805 54.000 -0.039 0.000 0.842 42 D CB 0.577 41.363 40.800 -0.024 0.000 0.934 42 D HN 0.251 nan 8.370 nan 0.000 0.511 43 V N -0.223 119.620 119.914 -0.117 0.000 3.137 43 V HA 0.352 4.472 4.120 -0.000 0.000 0.236 43 V C 1.161 177.226 176.094 -0.048 0.000 1.260 43 V CA 0.056 62.256 62.300 -0.166 0.000 1.244 43 V CB -0.368 31.183 31.823 -0.454 0.000 1.016 43 V HN 0.283 nan 8.190 nan 0.000 0.477 44 A N 1.475 124.279 122.820 -0.028 0.000 2.208 44 A HA -0.217 4.103 4.320 -0.000 0.000 0.277 44 A C 0.118 177.730 177.584 0.046 0.000 1.377 44 A CA 1.044 53.090 52.037 0.014 0.000 0.758 44 A CB -1.729 17.274 19.000 0.006 0.000 1.122 44 A HN 0.521 nan 8.150 nan 0.000 0.350 45 L N 0.471 121.755 121.223 0.102 0.000 2.502 45 L HA 0.217 4.557 4.340 -0.000 0.000 0.247 45 L C 1.393 178.295 176.870 0.055 0.000 1.180 45 L CA 0.022 54.922 54.840 0.100 0.000 0.956 45 L CB 0.751 42.933 42.059 0.205 0.000 1.282 45 L HN 0.798 nan 8.230 nan 0.000 0.470 46 E N 1.894 122.105 120.200 0.017 0.000 2.086 46 E HA -0.228 4.122 4.350 -0.000 0.000 0.200 46 E C 1.907 178.494 176.600 -0.022 0.000 1.012 46 E CA 1.917 58.315 56.400 -0.003 0.000 0.812 46 E CB 0.228 29.913 29.700 -0.025 0.000 0.743 46 E HN 0.790 nan 8.360 nan 0.000 0.453 47 G N 0.203 108.968 108.800 -0.058 0.000 2.440 47 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 47 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 47 G C 1.628 176.453 174.900 -0.125 0.000 1.154 47 G CA 1.065 46.116 45.100 -0.081 0.000 0.767 47 G HN 0.252 nan 8.290 nan 0.000 0.552 48 V N 0.639 120.413 119.914 -0.233 0.000 2.323 48 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 48 V C 2.967 178.848 176.094 -0.354 0.000 1.041 48 V CA 2.082 64.082 62.300 -0.499 0.000 1.025 48 V CB -0.523 30.790 31.823 -0.851 0.000 0.656 48 V HN 0.475 nan 8.190 nan 0.000 0.451 49 S N -0.929 114.712 115.700 -0.097 0.000 2.365 49 S HA -0.329 4.141 4.470 -0.000 0.000 0.225 49 S C 2.136 176.752 174.600 0.027 0.000 1.039 49 S CA 2.112 60.353 58.200 0.069 0.000 1.033 49 S CB -0.593 62.651 63.200 0.074 0.000 0.887 49 S HN 0.757 nan 8.310 nan 0.000 0.447 50 H N -0.859 118.161 119.070 -0.083 0.000 2.319 50 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 50 H C 2.092 177.362 175.328 -0.098 0.000 1.092 50 H CA 2.057 58.056 56.048 -0.081 0.000 1.302 50 H CB -0.555 29.164 29.762 -0.071 0.000 1.373 50 H HN 0.583 nan 8.280 nan 0.000 0.497 51 F N 0.635 120.425 119.950 -0.267 0.000 2.091 51 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 51 F C 2.154 177.701 175.800 -0.421 0.000 1.103 51 F CA 1.801 59.551 58.000 -0.417 0.000 1.228 51 F CB -0.842 37.784 39.000 -0.623 0.000 0.984 51 F HN 0.073 nan 8.300 nan 0.000 0.477 52 F N 0.128 120.017 119.950 -0.101 0.000 2.206 52 F HA -0.091 4.436 4.527 0.000 0.000 0.298 52 F C 2.469 178.127 175.800 -0.236 0.000 1.090 52 F CA 0.814 58.706 58.000 -0.180 0.000 1.323 52 F CB -0.377 38.655 39.000 0.054 0.000 1.028 52 F HN -0.197 nan 8.300 nan 0.000 0.492 53 R N 0.457 120.944 120.500 -0.021 0.000 2.120 53 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 53 R C 1.848 178.043 176.300 -0.176 0.000 1.123 53 R CA 1.363 57.427 56.100 -0.060 0.000 0.975 53 R CB -0.480 29.763 30.300 -0.094 0.000 0.866 53 R HN 0.414 nan 8.270 nan 0.000 0.446 54 E N 0.775 120.771 120.200 -0.339 0.000 2.106 54 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 54 E C 2.039 178.429 176.600 -0.349 0.000 0.984 54 E CA 0.853 57.034 56.400 -0.365 0.000 0.806 54 E CB -0.014 29.410 29.700 -0.460 0.000 0.750 54 E HN 0.298 nan 8.360 nan 0.000 0.458 55 L N 0.426 121.354 121.223 -0.491 0.000 2.109 55 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 55 L C 2.577 179.262 176.870 -0.309 0.000 1.086 55 L CA 0.732 55.224 54.840 -0.581 0.000 0.760 55 L CB -0.419 40.929 42.059 -1.185 0.000 0.910 55 L HN 0.134 nan 8.230 nan 0.000 0.437 56 A N -0.090 122.643 122.820 -0.145 0.000 1.940 56 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 56 A C 2.176 179.805 177.584 0.075 0.000 1.176 56 A CA 2.030 54.140 52.037 0.121 0.000 0.631 56 A CB -0.375 18.733 19.000 0.181 0.000 0.814 56 A HN 0.360 nan 8.150 nan 0.000 0.446 57 E N -0.022 120.162 120.200 -0.027 0.000 2.112 57 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 57 E C 1.925 178.478 176.600 -0.078 0.000 0.979 57 E CA 1.274 57.645 56.400 -0.050 0.000 0.814 57 E CB -0.193 29.459 29.700 -0.080 0.000 0.762 57 E HN 0.708 nan 8.360 nan 0.000 0.460 58 E N -0.030 120.113 120.200 -0.095 0.000 2.110 58 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 58 E C 1.796 178.398 176.600 0.005 0.000 0.988 58 E CA 0.850 57.200 56.400 -0.084 0.000 0.804 58 E CB 0.066 29.697 29.700 -0.116 0.000 0.745 58 E HN 0.035 nan 8.360 nan 0.000 0.458 59 K N 0.653 121.124 120.400 0.118 0.000 2.155 59 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 59 K C 2.005 178.706 176.600 0.168 0.000 1.052 59 K CA 0.587 57.083 56.287 0.347 0.000 0.948 59 K CB -0.236 32.551 32.500 0.478 0.000 0.728 59 K HN 0.064 nan 8.250 nan 0.000 0.448 60 R N 1.575 122.034 120.500 -0.068 0.000 2.081 60 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 60 R C 1.716 177.568 176.300 -0.747 0.000 1.131 60 R CA 1.539 57.258 56.100 -0.635 0.000 0.960 60 R CB 0.053 30.200 30.300 -0.254 0.000 0.856 60 R HN 0.242 nan 8.270 nan 0.000 0.436 61 E N -1.095 118.902 120.200 -0.338 0.000 2.204 61 E HA -0.103 4.246 4.350 -0.000 0.000 0.194 61 E C 1.798 178.254 176.600 -0.241 0.000 0.989 61 E CA 0.937 57.180 56.400 -0.261 0.000 0.824 61 E CB -0.075 29.513 29.700 -0.187 0.000 0.756 61 E HN 0.555 nan 8.360 nan 0.000 0.477 62 G N 1.069 109.744 108.800 -0.209 0.000 2.394 62 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.214 62 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.214 62 G C 1.497 176.352 174.900 -0.075 0.000 1.176 62 G CA 1.008 45.991 45.100 -0.195 0.000 0.786 62 G HN 0.411 nan 8.290 nan 0.000 0.533 63 Y N 0.061 120.351 120.300 -0.018 0.000 2.314 63 Y HA 0.244 4.794 4.550 0.000 0.000 0.293 63 Y C 2.331 178.294 175.900 0.106 0.000 1.129 63 Y CA 1.048 59.187 58.100 0.065 0.000 1.201 63 Y CB -0.582 37.985 38.460 0.178 0.000 0.999 63 Y HN 0.270 nan 8.280 nan 0.000 0.541 64 E N 0.710 120.910 120.200 0.000 0.000 2.051 64 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 64 E C 2.362 179.017 176.600 0.091 0.000 0.991 64 E CA 1.106 57.538 56.400 0.054 0.000 0.799 64 E CB -0.161 29.467 29.700 -0.120 0.000 0.748 64 E HN 0.458 nan 8.360 nan 0.000 0.449 65 R N 0.422 120.964 120.500 0.069 0.000 2.120 65 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 65 R C 2.279 178.772 176.300 0.322 0.000 1.123 65 R CA 0.867 57.059 56.100 0.153 0.000 0.975 65 R CB -0.090 30.259 30.300 0.082 0.000 0.866 65 R HN 0.188 nan 8.270 nan 0.000 0.446 66 L N 0.345 121.771 121.223 0.338 0.000 2.027 66 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 66 L C 2.368 179.306 176.870 0.113 0.000 1.074 66 L CA 1.091 56.092 54.840 0.267 0.000 0.745 66 L CB -0.348 41.818 42.059 0.179 0.000 0.898 66 L HN 0.247 nan 8.230 nan 0.000 0.433 67 L N -0.347 120.960 121.223 0.139 0.000 2.131 67 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 67 L C 2.613 179.515 176.870 0.053 0.000 1.092 67 L CA 0.911 55.813 54.840 0.103 0.000 0.759 67 L CB -0.378 41.799 42.059 0.196 0.000 0.903 67 L HN 0.191 nan 8.230 nan 0.000 0.435 68 K N 0.108 120.544 120.400 0.059 0.000 2.002 68 K HA -0.195 4.124 4.320 -0.000 0.000 0.209 68 K C 2.117 178.690 176.600 -0.044 0.000 1.048 68 K CA 1.519 57.819 56.287 0.022 0.000 0.930 68 K CB -0.284 32.242 32.500 0.044 0.000 0.714 68 K HN 0.045 nan 8.250 nan 0.000 0.438 69 M N 0.659 120.200 119.600 -0.098 0.000 2.117 69 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 69 M C 2.027 178.175 176.300 -0.254 0.000 1.065 69 M CA 1.841 56.977 55.300 -0.275 0.000 1.114 69 M CB -0.510 31.647 32.600 -0.740 0.000 1.361 69 M HN 0.241 nan 8.290 nan 0.000 0.408 70 Q N 1.037 120.739 119.800 -0.164 0.000 2.077 70 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 70 Q C 1.641 177.538 176.000 -0.172 0.000 0.989 70 Q CA 2.466 58.188 55.803 -0.134 0.000 0.853 70 Q CB -0.375 28.336 28.738 -0.045 0.000 0.907 70 Q HN 0.530 nan 8.270 nan 0.000 0.418 71 N N -0.410 118.223 118.700 -0.113 0.000 2.142 71 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 71 N C 1.627 177.053 175.510 -0.141 0.000 1.023 71 N CA 1.236 54.228 53.050 -0.098 0.000 0.852 71 N CB -0.156 38.304 38.487 -0.045 0.000 0.998 71 N HN 0.419 nan 8.380 nan 0.000 0.424 72 Q N 0.162 119.865 119.800 -0.160 0.000 2.135 72 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 72 Q C 1.486 177.327 176.000 -0.266 0.000 0.981 72 Q CA 0.985 56.680 55.803 -0.179 0.000 0.856 72 Q CB 0.054 28.695 28.738 -0.162 0.000 0.902 72 Q HN 0.254 nan 8.270 nan 0.000 0.425 73 R N -1.137 119.124 120.500 -0.399 0.000 2.200 73 R HA 0.028 4.368 4.340 -0.000 0.000 0.208 73 R C 1.408 177.445 176.300 -0.438 0.000 1.033 73 R CA 0.937 56.683 56.100 -0.591 0.000 1.000 73 R CB 0.056 29.595 30.300 -1.270 0.000 0.906 73 R HN 0.457 nan 8.270 nan 0.000 0.462 74 G N -0.288 108.337 108.800 -0.293 0.000 2.148 74 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.203 74 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.203 74 G C 0.499 175.346 174.900 -0.088 0.000 0.993 74 G CA -0.080 44.929 45.100 -0.150 0.000 0.661 74 G HN 0.619 nan 8.290 nan 0.000 0.518 75 G N -0.754 107.972 108.800 -0.122 0.000 2.621 75 G HA2 0.578 4.538 3.960 -0.000 0.000 0.271 75 G HA3 0.578 4.538 3.960 -0.000 0.000 0.271 75 G C -0.190 174.714 174.900 0.005 0.000 1.236 75 G CA -0.536 44.588 45.100 0.040 0.000 0.958 75 G HN 0.332 nan 8.290 nan 0.000 0.512 76 R N -0.378 120.133 120.500 0.019 0.000 2.483 76 R HA 0.500 4.840 4.340 -0.000 0.000 0.303 76 R C -0.088 176.186 176.300 -0.044 0.000 0.987 76 R CA -0.782 55.314 56.100 -0.007 0.000 0.881 76 R CB 1.239 31.540 30.300 0.002 0.000 1.177 76 R HN 0.684 nan 8.270 nan 0.000 0.451 77 A N 4.321 127.097 122.820 -0.072 0.000 2.511 77 A HA 0.407 4.727 4.320 -0.000 0.000 0.242 77 A C -0.170 177.257 177.584 -0.262 0.000 1.069 77 A CA 0.125 52.027 52.037 -0.225 0.000 0.763 77 A CB 0.249 19.098 19.000 -0.250 0.000 1.001 77 A HN 0.624 nan 8.150 nan 0.000 0.498 78 L N 2.470 123.451 121.223 -0.403 0.000 2.406 78 L HA 0.476 4.816 4.340 -0.000 0.000 0.272 78 L C -1.249 175.379 176.870 -0.404 0.000 0.980 78 L CA -0.235 54.454 54.840 -0.252 0.000 0.831 78 L CB 1.566 43.553 42.059 -0.120 0.000 1.253 78 L HN 0.684 nan 8.230 nan 0.000 0.406 79 F N 1.798 121.749 119.950 0.001 0.000 2.422 79 F HA 0.547 5.074 4.527 -0.000 0.000 0.333 79 F C 0.416 176.212 175.800 -0.006 0.000 1.095 79 F CA -0.484 57.512 58.000 -0.008 0.000 1.038 79 F CB 1.465 40.454 39.000 -0.017 0.000 1.156 79 F HN 0.360 nan 8.300 nan 0.000 0.483 80 Q N 0.848 120.747 119.800 0.164 0.000 2.458 80 Q HA 0.309 4.649 4.340 -0.000 0.000 0.282 80 Q C -1.231 174.827 176.000 0.097 0.000 1.106 80 Q CA -1.098 54.763 55.803 0.096 0.000 0.814 80 Q CB 1.824 30.593 28.738 0.051 0.000 1.425 80 Q HN 0.577 nan 8.270 nan 0.000 0.437 81 D N 0.630 121.071 120.400 0.068 0.000 2.443 81 D HA 0.089 4.729 4.640 -0.000 0.000 0.234 81 D C -0.167 176.175 176.300 0.069 0.000 1.172 81 D CA 0.576 54.611 54.000 0.059 0.000 0.878 81 D CB 0.460 41.289 40.800 0.048 0.000 1.204 81 D HN 0.257 nan 8.370 nan 0.000 0.453 82 I N 1.563 122.180 120.570 0.079 0.000 2.312 82 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 82 I C 0.613 176.825 176.117 0.158 0.000 1.008 82 I CA -0.793 60.576 61.300 0.115 0.000 1.226 82 I CB 0.797 38.865 38.000 0.114 0.000 1.371 82 I HN 0.056 nan 8.210 nan 0.000 0.468 83 K N 6.446 126.914 120.400 0.113 0.000 2.436 83 K HA 0.101 4.421 4.320 -0.000 0.000 0.275 83 K C 0.156 176.789 176.600 0.056 0.000 0.999 83 K CA -0.322 56.009 56.287 0.073 0.000 0.980 83 K CB 0.768 33.287 32.500 0.031 0.000 0.919 83 K HN 0.552 nan 8.250 nan 0.000 0.484 84 K N 2.370 122.758 120.400 -0.019 0.000 2.286 84 K HA 0.129 4.449 4.320 -0.000 0.000 0.256 84 K C -2.472 173.991 176.600 -0.228 0.000 0.999 84 K CA -1.274 54.889 56.287 -0.206 0.000 0.908 84 K CB -0.341 32.077 32.500 -0.138 0.000 0.981 84 K HN 0.178 nan 8.250 nan 0.000 0.500 85 P HA -0.017 nan 4.420 nan 0.000 0.272 85 P C -0.031 177.223 177.300 -0.077 0.000 1.223 85 P CA -0.100 62.931 63.100 -0.116 0.000 0.784 85 P CB 0.826 32.523 31.700 -0.006 0.000 0.923 86 A N 1.660 124.475 122.820 -0.009 0.000 2.131 86 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 86 A C 0.802 178.203 177.584 -0.305 0.000 1.158 86 A CA 1.576 53.550 52.037 -0.106 0.000 0.665 86 A CB -0.439 18.541 19.000 -0.034 0.000 0.795 86 A HN 0.518 nan 8.150 nan 0.000 0.460 87 E N -2.045 117.833 120.200 -0.536 0.000 2.445 87 E HA 0.334 4.684 4.350 -0.000 0.000 0.273 87 E C -0.946 175.264 176.600 -0.650 0.000 0.961 87 E CA -0.599 55.303 56.400 -0.829 0.000 0.807 87 E CB 0.845 29.566 29.700 -1.632 0.000 1.362 87 E HN 0.157 nan 8.360 nan 0.000 0.453 88 D N 0.188 120.230 120.400 -0.597 0.000 2.500 88 D HA 0.160 4.800 4.640 -0.000 0.000 0.218 88 D C -0.607 175.440 176.300 -0.421 0.000 1.140 88 D CA 0.405 54.195 54.000 -0.349 0.000 0.830 88 D CB 1.516 42.193 40.800 -0.205 0.000 1.055 88 D HN 0.279 nan 8.370 nan 0.000 0.512 89 E N -0.562 119.174 120.200 -0.772 0.000 2.321 89 E HA 0.204 4.554 4.350 -0.000 0.000 0.278 89 E C -0.773 175.066 176.600 -1.268 0.000 0.902 89 E CA -0.548 55.318 56.400 -0.890 0.000 0.758 89 E CB 1.645 31.102 29.700 -0.405 0.000 1.213 89 E HN -0.020 nan 8.360 nan 0.000 0.426 90 W N 1.809 122.295 121.300 -1.356 0.000 2.991 90 W HA 0.328 4.988 4.660 -0.000 0.000 0.391 90 W C 1.127 177.517 176.519 -0.215 0.000 1.054 90 W CA 0.386 57.355 57.345 -0.626 0.000 1.856 90 W CB 0.763 29.962 29.460 -0.435 0.000 1.132 90 W HN 0.969 nan 8.180 nan 0.000 0.601 91 G N 1.594 110.380 108.800 -0.023 0.000 2.556 91 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.283 91 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.283 91 G C 0.354 175.427 174.900 0.289 0.000 1.177 91 G CA 0.208 45.407 45.100 0.164 0.000 0.978 91 G HN 0.148 nan 8.290 nan 0.000 0.554 92 K N -0.128 120.417 120.400 0.241 0.000 2.109 92 K HA 0.561 4.881 4.320 -0.000 0.000 0.243 92 K C 1.860 178.696 176.600 0.393 0.000 1.006 92 K CA -0.016 56.430 56.287 0.266 0.000 0.917 92 K CB 0.634 33.237 32.500 0.171 0.000 1.081 92 K HN 0.463 nan 8.250 nan 0.000 0.468 93 T N 1.780 116.576 114.554 0.403 0.000 2.653 93 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 93 T C -1.138 173.715 174.700 0.255 0.000 1.035 93 T CA 1.668 63.985 62.100 0.362 0.000 1.154 93 T CB -0.904 68.057 68.868 0.156 0.000 0.862 93 T HN 0.487 nan 8.240 nan 0.000 0.441 94 P HA 0.020 nan 4.420 nan 0.000 0.221 94 P C 1.084 178.498 177.300 0.190 0.000 1.150 94 P CA 0.838 64.033 63.100 0.158 0.000 0.800 94 P CB -0.030 31.745 31.700 0.127 0.000 0.787 95 D N -0.194 120.339 120.400 0.221 0.000 2.084 95 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 95 D C 2.012 178.482 176.300 0.283 0.000 0.985 95 D CA 1.599 55.731 54.000 0.220 0.000 0.826 95 D CB -0.617 40.306 40.800 0.205 0.000 0.978 95 D HN 0.057 nan 8.370 nan 0.000 0.456 96 A N 1.042 124.098 122.820 0.392 0.000 1.902 96 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 96 A C 2.152 179.935 177.584 0.332 0.000 1.181 96 A CA 1.622 53.904 52.037 0.408 0.000 0.623 96 A CB -0.505 18.885 19.000 0.650 0.000 0.818 96 A HN 0.136 nan 8.150 nan 0.000 0.443 97 M N -0.038 119.771 119.600 0.349 0.000 2.213 97 M HA -0.083 4.396 4.480 -0.000 0.000 0.263 97 M C 1.724 178.161 176.300 0.227 0.000 1.062 97 M CA 1.728 57.204 55.300 0.295 0.000 1.105 97 M CB -0.421 32.270 32.600 0.151 0.000 1.385 97 M HN 0.367 nan 8.290 nan 0.000 0.417 98 K N -0.718 119.797 120.400 0.191 0.000 2.103 98 K HA 0.020 4.340 4.320 -0.000 0.000 0.204 98 K C 1.945 178.629 176.600 0.140 0.000 1.052 98 K CA 1.152 57.529 56.287 0.150 0.000 0.945 98 K CB -0.293 32.286 32.500 0.132 0.000 0.722 98 K HN 0.431 nan 8.250 nan 0.000 0.443 99 A N 1.388 124.303 122.820 0.158 0.000 1.930 99 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 99 A C 2.309 179.924 177.584 0.052 0.000 1.175 99 A CA 1.681 53.795 52.037 0.128 0.000 0.627 99 A CB -0.509 18.623 19.000 0.220 0.000 0.815 99 A HN 0.314 nan 8.150 nan 0.000 0.443 100 A N -0.606 122.272 122.820 0.097 0.000 1.855 100 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 100 A C 2.192 179.888 177.584 0.187 0.000 1.191 100 A CA 2.133 54.277 52.037 0.178 0.000 0.613 100 A CB -0.549 18.735 19.000 0.475 0.000 0.829 100 A HN 0.601 nan 8.150 nan 0.000 0.442 101 M N 0.482 120.192 119.600 0.183 0.000 2.149 101 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 101 M C 2.047 178.406 176.300 0.098 0.000 1.064 101 M CA 1.927 57.313 55.300 0.144 0.000 1.102 101 M CB -0.516 32.160 32.600 0.126 0.000 1.369 101 M HN 0.374 nan 8.290 nan 0.000 0.408 102 A N -0.008 122.860 122.820 0.080 0.000 1.858 102 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 102 A C 2.109 179.711 177.584 0.030 0.000 1.190 102 A CA 1.782 53.850 52.037 0.052 0.000 0.617 102 A CB -1.293 17.736 19.000 0.050 0.000 0.827 102 A HN 0.568 nan 8.150 nan 0.000 0.443 103 L N -0.042 121.187 121.223 0.010 0.000 2.043 103 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 103 L C 2.232 179.097 176.870 -0.008 0.000 1.075 103 L CA 2.390 57.207 54.840 -0.039 0.000 0.752 103 L CB -0.709 41.262 42.059 -0.147 0.000 0.891 103 L HN 0.392 nan 8.230 nan 0.000 0.432 104 E N -0.190 120.046 120.200 0.059 0.000 2.072 104 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 104 E C 2.228 178.860 176.600 0.053 0.000 0.985 104 E CA 1.038 57.485 56.400 0.078 0.000 0.801 104 E CB -0.222 29.559 29.700 0.134 0.000 0.750 104 E HN 0.543 nan 8.360 nan 0.000 0.452 105 K N 0.850 121.281 120.400 0.051 0.000 2.147 105 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 105 K C 2.178 178.793 176.600 0.026 0.000 1.049 105 K CA 0.871 57.183 56.287 0.042 0.000 0.936 105 K CB -0.017 32.508 32.500 0.040 0.000 0.722 105 K HN -0.017 nan 8.250 nan 0.000 0.446 106 K N 1.366 121.773 120.400 0.012 0.000 2.002 106 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 106 K C 2.076 178.670 176.600 -0.009 0.000 1.048 106 K CA 1.063 57.349 56.287 -0.002 0.000 0.930 106 K CB -0.055 32.434 32.500 -0.017 0.000 0.714 106 K HN 0.038 nan 8.250 nan 0.000 0.438 107 L N 1.218 122.420 121.223 -0.035 0.000 2.017 107 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 107 L C 2.498 179.385 176.870 0.029 0.000 1.073 107 L CA 1.309 56.113 54.840 -0.061 0.000 0.745 107 L CB -0.731 41.208 42.059 -0.200 0.000 0.894 107 L HN 0.349 nan 8.230 nan 0.000 0.432 108 N N 0.040 118.770 118.700 0.051 0.000 2.192 108 N HA -0.265 4.475 4.740 -0.000 0.000 0.188 108 N C 1.855 177.403 175.510 0.062 0.000 1.013 108 N CA 1.454 54.552 53.050 0.080 0.000 0.863 108 N CB -0.032 38.498 38.487 0.072 0.000 0.990 108 N HN 0.212 nan 8.380 nan 0.000 0.430 109 Q N 0.113 119.938 119.800 0.042 0.000 2.079 109 Q HA 0.160 4.500 4.340 -0.000 0.000 0.200 109 Q C 1.904 177.927 176.000 0.039 0.000 0.974 109 Q CA 1.827 57.650 55.803 0.033 0.000 0.840 109 Q CB -0.761 27.991 28.738 0.022 0.000 0.898 109 Q HN 0.388 nan 8.270 nan 0.000 0.430 110 A N 0.193 123.036 122.820 0.039 0.000 1.933 110 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 110 A C 2.128 179.748 177.584 0.060 0.000 1.175 110 A CA 1.424 53.487 52.037 0.044 0.000 0.628 110 A CB -0.770 18.256 19.000 0.043 0.000 0.814 110 A HN 0.446 nan 8.150 nan 0.000 0.444 111 L N -0.838 120.432 121.223 0.079 0.000 1.994 111 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 111 L C 2.585 179.515 176.870 0.100 0.000 1.071 111 L CA 1.277 56.169 54.840 0.086 0.000 0.745 111 L CB -0.624 41.511 42.059 0.127 0.000 0.892 111 L HN 0.367 nan 8.230 nan 0.000 0.431 112 L N -0.501 120.773 121.223 0.085 0.000 2.079 112 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 112 L C 2.259 179.174 176.870 0.075 0.000 1.081 112 L CA 1.084 55.965 54.840 0.069 0.000 0.752 112 L CB -0.666 41.411 42.059 0.029 0.000 0.896 112 L HN 0.294 nan 8.230 nan 0.000 0.433 113 D N -0.080 120.356 120.400 0.059 0.000 2.084 113 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 113 D C 2.077 178.413 176.300 0.061 0.000 0.990 113 D CA 1.079 55.108 54.000 0.048 0.000 0.826 113 D CB -0.257 40.563 40.800 0.033 0.000 0.971 113 D HN 0.099 nan 8.370 nan 0.000 0.453 114 L N 0.926 122.185 121.223 0.060 0.000 2.042 114 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 114 L C 2.206 179.122 176.870 0.076 0.000 1.076 114 L CA 1.808 56.675 54.840 0.046 0.000 0.749 114 L CB -0.875 41.200 42.059 0.027 0.000 0.893 114 L HN 0.165 nan 8.230 nan 0.000 0.432 115 H N -0.310 118.769 119.070 0.016 0.000 2.387 115 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 115 H C 1.956 177.294 175.328 0.016 0.000 1.090 115 H CA 1.519 57.580 56.048 0.022 0.000 1.332 115 H CB 0.041 29.817 29.762 0.023 0.000 1.386 115 H HN 0.454 nan 8.280 nan 0.000 0.516 116 A N 1.064 124.015 122.820 0.217 0.000 1.858 116 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 116 A C 2.575 180.211 177.584 0.087 0.000 1.190 116 A CA 1.419 53.534 52.037 0.130 0.000 0.617 116 A CB -1.008 18.030 19.000 0.064 0.000 0.827 116 A HN 0.408 nan 8.150 nan 0.000 0.443 117 L N 0.366 121.621 121.223 0.053 0.000 2.081 117 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 117 L C 2.315 179.187 176.870 0.004 0.000 1.080 117 L CA 2.310 57.160 54.840 0.016 0.000 0.754 117 L CB -1.097 40.959 42.059 -0.005 0.000 0.893 117 L HN 0.326 nan 8.230 nan 0.000 0.433 118 G N -1.662 107.143 108.800 0.008 0.000 2.453 118 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.215 118 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.215 118 G C 1.559 176.464 174.900 0.008 0.000 1.201 118 G CA 0.864 45.953 45.100 -0.018 0.000 0.784 118 G HN 0.478 nan 8.290 nan 0.000 0.545 119 S N 1.273 117.005 115.700 0.054 0.000 2.374 119 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 119 S C 2.772 177.396 174.600 0.040 0.000 1.037 119 S CA 1.432 59.673 58.200 0.068 0.000 1.024 119 S CB -0.516 62.754 63.200 0.116 0.000 0.861 119 S HN 0.632 nan 8.310 nan 0.000 0.456 120 A N 1.682 124.522 122.820 0.033 0.000 1.908 120 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 120 A C 1.938 179.526 177.584 0.006 0.000 1.181 120 A CA 1.218 53.266 52.037 0.017 0.000 0.627 120 A CB -0.280 18.727 19.000 0.011 0.000 0.818 120 A HN 0.248 nan 8.150 nan 0.000 0.445 121 R N 0.134 120.632 120.500 -0.003 0.000 2.356 121 R HA 0.077 4.417 4.340 -0.000 0.000 0.234 121 R C 0.140 176.440 176.300 0.000 0.000 0.929 121 R CA 0.848 56.940 56.100 -0.013 0.000 1.084 121 R CB -1.220 29.056 30.300 -0.040 0.000 1.105 121 R HN 0.689 nan 8.270 nan 0.000 0.515 122 T N -0.265 114.296 114.554 0.012 0.000 3.720 122 T HA -0.207 4.143 4.350 -0.000 0.000 0.381 122 T C -0.222 174.495 174.700 0.029 0.000 0.763 122 T CA 0.821 62.934 62.100 0.022 0.000 1.957 122 T CB -1.399 67.482 68.868 0.020 0.000 1.767 122 T HN 0.179 nan 8.240 nan 0.000 0.743 123 D N 1.521 121.938 120.400 0.028 0.000 2.479 123 D HA 0.316 4.956 4.640 -0.000 0.000 0.247 123 D C -0.649 175.683 176.300 0.052 0.000 1.119 123 D CA -2.536 51.497 54.000 0.054 0.000 0.922 123 D CB 1.376 42.208 40.800 0.054 0.000 1.014 123 D HN 0.186 nan 8.370 nan 0.000 0.510 124 P HA -0.172 nan 4.420 nan 0.000 0.220 124 P C 1.361 178.699 177.300 0.063 0.000 1.148 124 P CA 0.839 63.969 63.100 0.051 0.000 0.803 124 P CB 0.259 31.994 31.700 0.059 0.000 0.782 125 H N 0.264 119.357 119.070 0.038 0.000 2.321 125 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 125 H C 1.950 177.331 175.328 0.089 0.000 1.087 125 H CA 1.173 57.255 56.048 0.056 0.000 1.319 125 H CB -0.398 29.386 29.762 0.037 0.000 1.379 125 H HN -0.060 nan 8.280 nan 0.000 0.501 126 L N 0.883 122.149 121.223 0.071 0.000 2.042 126 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 126 L C 2.701 179.553 176.870 -0.029 0.000 1.076 126 L CA 1.609 56.484 54.840 0.058 0.000 0.749 126 L CB -1.051 41.059 42.059 0.086 0.000 0.893 126 L HN 0.354 nan 8.230 nan 0.000 0.432 127 C N -0.480 118.725 119.300 -0.159 0.000 2.453 127 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 127 C C 2.502 177.373 174.990 -0.198 0.000 1.262 127 C CA 0.854 59.621 59.018 -0.419 0.000 1.718 127 C CB -1.035 26.437 27.740 -0.446 0.000 2.031 127 C HN 0.689 nan 8.230 nan 0.000 0.480 128 D N 0.004 120.345 120.400 -0.098 0.000 2.117 128 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 128 D C 1.853 178.098 176.300 -0.091 0.000 0.987 128 D CA 1.134 55.091 54.000 -0.072 0.000 0.829 128 D CB -0.417 40.346 40.800 -0.062 0.000 0.961 128 D HN 0.517 nan 8.370 nan 0.000 0.460 129 F N 0.611 120.413 119.950 -0.246 0.000 2.095 129 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 129 F C 1.978 177.788 175.800 0.017 0.000 1.104 129 F CA 1.389 59.297 58.000 -0.152 0.000 1.232 129 F CB -0.132 38.774 39.000 -0.157 0.000 0.987 129 F HN -0.010 nan 8.300 nan 0.000 0.475 130 L N -0.002 121.186 121.223 -0.059 0.000 2.093 130 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 130 L C 2.354 179.236 176.870 0.020 0.000 1.085 130 L CA 1.431 56.256 54.840 -0.026 0.000 0.755 130 L CB -0.773 41.305 42.059 0.032 0.000 0.904 130 L HN 0.202 nan 8.230 nan 0.000 0.435 131 E N -0.297 119.901 120.200 -0.003 0.000 2.051 131 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 131 E C 2.112 178.651 176.600 -0.102 0.000 0.991 131 E CA 1.850 58.255 56.400 0.009 0.000 0.799 131 E CB -0.122 29.597 29.700 0.032 0.000 0.748 131 E HN 0.444 nan 8.360 nan 0.000 0.449 132 T N 0.331 114.731 114.554 -0.256 0.000 2.737 132 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 132 T C 1.422 175.821 174.700 -0.503 0.000 1.038 132 T CA 1.217 63.053 62.100 -0.441 0.000 1.144 132 T CB -0.156 68.285 68.868 -0.712 0.000 0.866 132 T HN 0.256 nan 8.240 nan 0.000 0.434 133 H N -1.308 117.607 119.070 -0.259 0.000 2.648 133 H HA 0.355 4.911 4.556 -0.000 0.000 0.265 133 H C 1.040 175.996 175.328 -0.621 0.000 0.961 133 H CA 0.093 55.871 56.048 -0.450 0.000 1.185 133 H CB 0.252 29.632 29.762 -0.638 0.000 1.449 133 H HN 0.380 nan 8.280 nan 0.000 0.523 134 F N -0.285 119.576 119.950 -0.148 0.000 2.537 134 F HA 0.143 4.670 4.527 -0.000 0.000 0.275 134 F C 2.240 178.042 175.800 0.004 0.000 0.947 134 F CA -0.084 57.883 58.000 -0.054 0.000 1.238 134 F CB -0.096 38.871 39.000 -0.055 0.000 1.071 134 F HN -0.126 nan 8.300 nan 0.000 0.749 135 L N 0.358 121.693 121.223 0.186 0.000 1.955 135 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 135 L C 2.111 179.022 176.870 0.069 0.000 1.072 135 L CA 2.088 57.001 54.840 0.122 0.000 0.755 135 L CB -0.681 41.437 42.059 0.097 0.000 0.888 135 L HN 0.147 nan 8.230 nan 0.000 0.432 136 D N -0.440 119.977 120.400 0.030 0.000 2.221 136 D HA -0.190 4.450 4.640 -0.000 0.000 0.204 136 D C 2.116 178.422 176.300 0.009 0.000 0.982 136 D CA 0.902 54.908 54.000 0.010 0.000 0.857 136 D CB 0.122 40.915 40.800 -0.012 0.000 0.934 136 D HN 0.165 nan 8.370 nan 0.000 0.475 137 E N 0.346 120.549 120.200 0.006 0.000 2.047 137 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 137 E C 2.052 178.675 176.600 0.038 0.000 0.987 137 E CA 0.697 57.096 56.400 -0.002 0.000 0.799 137 E CB -0.124 29.547 29.700 -0.048 0.000 0.752 137 E HN 0.417 nan 8.360 nan 0.000 0.449 138 E N 0.514 120.763 120.200 0.083 0.000 2.031 138 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 138 E C 2.364 179.007 176.600 0.070 0.000 0.994 138 E CA 0.598 57.059 56.400 0.102 0.000 0.800 138 E CB -0.433 29.350 29.700 0.138 0.000 0.752 138 E HN 0.054 nan 8.360 nan 0.000 0.447 139 V N 1.843 121.789 119.914 0.055 0.000 2.282 139 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 139 V C 2.372 178.483 176.094 0.028 0.000 1.057 139 V CA 2.090 64.412 62.300 0.037 0.000 1.032 139 V CB -0.410 31.428 31.823 0.025 0.000 0.645 139 V HN 0.259 nan 8.190 nan 0.000 0.447 140 K N -0.742 119.670 120.400 0.021 0.000 2.057 140 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 140 K C 2.085 178.697 176.600 0.020 0.000 1.049 140 K CA 1.487 57.780 56.287 0.010 0.000 0.931 140 K CB -0.385 32.115 32.500 -0.001 0.000 0.714 140 K HN 0.298 nan 8.250 nan 0.000 0.440 141 L N 1.580 122.824 121.223 0.035 0.000 2.056 141 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 141 L C 1.910 178.829 176.870 0.083 0.000 1.078 141 L CA 1.412 56.286 54.840 0.057 0.000 0.749 141 L CB -0.277 41.817 42.059 0.060 0.000 0.901 141 L HN 0.124 nan 8.230 nan 0.000 0.433 142 I N -0.263 120.352 120.570 0.075 0.000 2.127 142 I HA -0.337 3.833 4.170 -0.000 0.000 0.241 142 I C 2.495 178.644 176.117 0.053 0.000 1.075 142 I CA 1.703 63.049 61.300 0.077 0.000 1.334 142 I CB -0.331 37.707 38.000 0.064 0.000 1.040 142 I HN 0.258 nan 8.210 nan 0.000 0.405 143 K N 1.440 121.857 120.400 0.028 0.000 2.218 143 K HA -0.236 4.084 4.320 -0.000 0.000 0.205 143 K C 2.023 178.609 176.600 -0.023 0.000 1.046 143 K CA 1.628 57.916 56.287 0.003 0.000 0.933 143 K CB -0.190 32.306 32.500 -0.006 0.000 0.728 143 K HN 0.132 nan 8.250 nan 0.000 0.454 144 K N -0.293 120.098 120.400 -0.015 0.000 2.076 144 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 144 K C 2.004 178.542 176.600 -0.103 0.000 1.051 144 K CA 1.394 57.629 56.287 -0.085 0.000 0.949 144 K CB -0.048 32.439 32.500 -0.022 0.000 0.726 144 K HN 0.197 nan 8.250 nan 0.000 0.443 145 M N -0.192 119.454 119.600 0.077 0.000 2.175 145 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 145 M C 2.189 178.544 176.300 0.091 0.000 1.063 145 M CA 1.588 56.985 55.300 0.162 0.000 1.119 145 M CB -0.381 32.349 32.600 0.217 0.000 1.377 145 M HN 0.299 nan 8.290 nan 0.000 0.415 146 G N 0.686 109.513 108.800 0.044 0.000 2.459 146 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 146 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 146 G C 0.941 175.842 174.900 0.001 0.000 1.183 146 G CA 1.385 46.500 45.100 0.025 0.000 0.776 146 G HN 0.357 nan 8.290 nan 0.000 0.552 147 D N -0.124 120.245 120.400 -0.052 0.000 2.178 147 D HA -0.068 4.572 4.640 -0.000 0.000 0.201 147 D C 2.176 178.447 176.300 -0.048 0.000 0.980 147 D CA 0.764 54.715 54.000 -0.080 0.000 0.842 147 D CB -0.351 40.359 40.800 -0.149 0.000 0.948 147 D HN 0.290 nan 8.370 nan 0.000 0.472 148 H N 0.081 119.125 119.070 -0.043 0.000 2.357 148 H HA 0.053 4.609 4.556 -0.000 0.000 0.301 148 H C 2.355 177.654 175.328 -0.048 0.000 1.082 148 H CA 0.551 56.547 56.048 -0.088 0.000 1.342 148 H CB -0.386 29.269 29.762 -0.177 0.000 1.389 148 H HN 0.174 nan 8.280 nan 0.000 0.511 149 L N -0.243 121.049 121.223 0.115 0.000 2.027 149 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 149 L C 2.525 179.447 176.870 0.088 0.000 1.074 149 L CA 1.448 56.343 54.840 0.092 0.000 0.745 149 L CB -0.547 41.560 42.059 0.080 0.000 0.898 149 L HN 0.219 nan 8.230 nan 0.000 0.433 150 T N -0.404 114.179 114.554 0.049 0.000 2.665 150 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 150 T C 1.711 176.460 174.700 0.081 0.000 1.035 150 T CA 1.575 63.693 62.100 0.030 0.000 1.151 150 T CB -0.273 68.593 68.868 -0.004 0.000 0.862 150 T HN 0.336 nan 8.240 nan 0.000 0.438 151 N N 0.858 119.599 118.700 0.068 0.000 2.244 151 N HA 0.044 4.783 4.740 -0.000 0.000 0.183 151 N C 1.934 177.487 175.510 0.071 0.000 1.016 151 N CA 0.752 53.841 53.050 0.066 0.000 0.866 151 N CB -0.229 38.291 38.487 0.055 0.000 0.980 151 N HN 0.352 nan 8.380 nan 0.000 0.430 152 L N 0.398 121.667 121.223 0.077 0.000 2.056 152 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 152 L C 2.586 179.508 176.870 0.086 0.000 1.078 152 L CA 1.022 55.898 54.840 0.060 0.000 0.749 152 L CB -0.649 41.441 42.059 0.052 0.000 0.901 152 L HN 0.326 nan 8.230 nan 0.000 0.433 153 H N 0.888 119.973 119.070 0.024 0.000 2.321 153 H HA -0.210 4.345 4.556 -0.000 0.000 0.300 153 H C 2.359 177.698 175.328 0.018 0.000 1.087 153 H CA 1.901 57.963 56.048 0.024 0.000 1.319 153 H CB 0.111 29.888 29.762 0.025 0.000 1.379 153 H HN 0.197 nan 8.280 nan 0.000 0.501 154 R N 0.354 120.959 120.500 0.176 0.000 2.159 154 R HA -0.036 4.304 4.340 -0.000 0.000 0.237 154 R C 0.857 177.172 176.300 0.024 0.000 1.131 154 R CA 0.338 56.500 56.100 0.103 0.000 0.982 154 R CB -0.015 30.341 30.300 0.093 0.000 0.868 154 R HN 0.216 nan 8.270 nan 0.000 0.453 155 L N 0.000 121.229 121.223 0.010 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 155 L CB 0.000 42.059 42.059 0.000 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502