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 2hlj_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXPALITYRT TVQEDWVDYN GHLRDAFYLL IFSYATDALX DRIGLDADSR DATA SEQUENCE GQSGNSLFTL EAHINYLHEV KLGTEVWVQT QILGFDRKRL HVYHSLHRAG DATA SEQUENCE FDEVLAASEQ XLLHVDLXXX QSAPFGHTTV CRLNHLVEQQ EGAQAPQYXG DATA SEQUENCE RTIKLPA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.892 174.900 -0.013 0.000 0.946 0 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 3 A N 0.579 123.395 122.820 -0.007 0.000 2.507 3 A HA 0.378 4.699 4.320 0.001 0.000 0.235 3 A C 0.023 177.613 177.584 0.011 0.000 1.070 3 A CA -0.011 52.034 52.037 0.013 0.000 0.768 3 A CB -0.088 18.933 19.000 0.035 0.000 1.011 3 A HN 0.624 nan 8.150 nan 0.000 0.502 4 L N 2.400 123.644 121.223 0.035 0.000 2.433 4 L HA 0.350 4.691 4.340 0.001 0.000 0.275 4 L C -0.322 176.602 176.870 0.091 0.000 1.128 4 L CA 0.518 55.387 54.840 0.048 0.000 0.875 4 L CB -0.343 41.749 42.059 0.055 0.000 1.171 4 L HN 0.464 nan 8.230 nan 0.000 0.463 5 I N 5.016 125.626 120.570 0.066 0.000 2.321 5 I HA 0.234 4.404 4.170 0.001 0.000 0.291 5 I C 0.970 177.173 176.117 0.142 0.000 0.998 5 I CA -0.121 61.250 61.300 0.118 0.000 1.227 5 I CB 1.445 39.432 38.000 -0.021 0.000 1.368 5 I HN 0.774 nan 8.210 nan 0.000 0.466 6 T N 2.239 116.930 114.554 0.227 0.000 2.990 6 T HA 0.142 4.493 4.350 0.001 0.000 0.250 6 T C -0.148 174.745 174.700 0.323 0.000 1.041 6 T CA 0.084 62.325 62.100 0.235 0.000 1.010 6 T CB 0.143 69.161 68.868 0.249 0.000 1.003 6 T HN 0.440 nan 8.240 nan 0.000 0.499 7 Y N 0.998 121.405 120.300 0.179 0.000 2.474 7 Y HA 0.561 5.112 4.550 0.002 0.000 0.326 7 Y C -1.616 174.421 175.900 0.229 0.000 1.160 7 Y CA -1.479 56.729 58.100 0.181 0.000 1.056 7 Y CB 1.441 40.015 38.460 0.190 0.000 1.330 7 Y HN -0.021 nan 8.280 nan 0.000 0.447 8 R N 3.010 123.287 120.500 -0.371 0.000 2.686 8 R HA 0.808 5.149 4.340 0.001 0.000 0.283 8 R C -1.309 174.765 176.300 -0.376 0.000 0.978 8 R CA -1.086 54.919 56.100 -0.159 0.000 0.897 8 R CB 2.504 32.775 30.300 -0.048 0.000 1.192 8 R HN 0.703 nan 8.270 nan 0.000 0.457 9 T N -0.032 114.477 114.554 -0.075 0.000 2.769 9 T HA 0.357 4.708 4.350 0.001 0.000 0.306 9 T C -1.324 173.402 174.700 0.044 0.000 1.400 9 T CA -0.403 61.683 62.100 -0.024 0.000 1.007 9 T CB 2.048 71.016 68.868 0.166 0.000 1.392 9 T HN 0.452 nan 8.240 nan 0.000 0.500 10 T N 2.046 116.596 114.554 -0.007 0.000 2.794 10 T HA 0.512 4.862 4.350 0.001 0.000 0.280 10 T C -0.140 174.515 174.700 -0.075 0.000 0.987 10 T CA -0.400 61.683 62.100 -0.028 0.000 0.993 10 T CB 1.165 69.997 68.868 -0.060 0.000 0.939 10 T HN 0.528 nan 8.240 nan 0.000 0.449 11 V N 5.633 125.535 119.914 -0.021 0.000 2.493 11 V HA 0.058 4.179 4.120 0.001 0.000 0.292 11 V C 0.738 176.721 176.094 -0.185 0.000 1.016 11 V CA 0.060 62.348 62.300 -0.020 0.000 1.097 11 V CB -0.252 31.599 31.823 0.046 0.000 0.947 11 V HN 0.825 nan 8.190 nan 0.000 0.479 12 Q N 3.232 122.772 119.800 -0.434 0.000 2.205 12 Q HA 0.420 4.761 4.340 0.001 0.000 0.249 12 Q C 0.799 176.602 176.000 -0.327 0.000 0.948 12 Q CA -0.758 54.764 55.803 -0.469 0.000 0.895 12 Q CB 1.648 29.932 28.738 -0.757 0.000 1.249 12 Q HN 0.651 nan 8.270 nan 0.000 0.458 13 E N 0.759 120.816 120.200 -0.238 0.000 2.265 13 E HA -0.215 4.136 4.350 0.001 0.000 0.196 13 E C 0.526 177.048 176.600 -0.129 0.000 0.996 13 E CA 1.476 57.788 56.400 -0.147 0.000 0.832 13 E CB 0.187 29.817 29.700 -0.117 0.000 0.756 13 E HN 0.728 nan 8.360 nan 0.000 0.491 14 D N -1.190 119.079 120.400 -0.219 0.000 2.340 14 D HA -0.122 4.519 4.640 0.001 0.000 0.220 14 D C 0.621 176.863 176.300 -0.096 0.000 1.039 14 D CA 0.088 54.009 54.000 -0.132 0.000 0.866 14 D CB -0.402 40.327 40.800 -0.118 0.000 0.913 14 D HN 0.277 nan 8.370 nan 0.000 0.523 15 W N 1.308 122.359 121.300 -0.415 0.000 3.220 15 W HA 0.283 4.944 4.660 0.001 0.000 0.328 15 W C 0.417 176.879 176.519 -0.096 0.000 1.205 15 W CA -0.808 56.177 57.345 -0.599 0.000 1.773 15 W CB -0.183 28.911 29.460 -0.611 0.000 1.086 15 W HN -0.148 nan 8.180 nan 0.000 0.622 16 V N -0.415 119.589 119.914 0.151 0.000 2.919 16 V HA 0.634 4.755 4.120 0.001 0.000 0.316 16 V C 0.110 176.280 176.094 0.127 0.000 1.077 16 V CA -1.010 61.371 62.300 0.134 0.000 0.977 16 V CB 1.630 33.488 31.823 0.059 0.000 1.039 16 V HN -0.054 nan 8.190 nan 0.000 0.441 17 D N 1.519 121.992 120.400 0.121 0.000 2.447 17 D HA 0.126 4.767 4.640 0.001 0.000 0.265 17 D C 0.886 177.244 176.300 0.097 0.000 1.250 17 D CA -0.258 53.816 54.000 0.122 0.000 1.046 17 D CB 0.136 41.008 40.800 0.120 0.000 1.095 17 D HN 0.565 nan 8.370 nan 0.000 0.555 18 Y N -0.162 120.132 120.300 -0.010 0.000 2.256 18 Y HA -0.142 4.409 4.550 0.001 0.000 0.288 18 Y C 1.231 177.091 175.900 -0.067 0.000 1.155 18 Y CA 1.615 59.697 58.100 -0.029 0.000 1.203 18 Y CB -0.186 38.262 38.460 -0.020 0.000 0.980 18 Y HN 0.283 nan 8.280 nan 0.000 0.530 19 N N -0.405 118.260 118.700 -0.060 0.000 2.398 19 N HA 0.112 4.853 4.740 0.001 0.000 0.188 19 N C 1.293 176.576 175.510 -0.379 0.000 1.122 19 N CA 0.980 53.898 53.050 -0.221 0.000 0.866 19 N CB 0.141 38.516 38.487 -0.186 0.000 0.970 19 N HN 0.414 nan 8.380 nan 0.000 0.462 20 G N 0.346 109.000 108.800 -0.244 0.000 2.132 20 G HA2 -0.244 3.717 3.960 0.001 0.000 0.234 20 G HA3 -0.244 3.717 3.960 0.001 0.000 0.234 20 G C -0.426 174.416 174.900 -0.097 0.000 0.989 20 G CA -0.175 44.815 45.100 -0.182 0.000 0.676 20 G HN 0.558 nan 8.290 nan 0.000 0.522 21 H N -1.022 118.057 119.070 0.015 0.000 2.458 21 H HA 0.504 5.060 4.556 0.001 0.000 0.330 21 H C 0.373 175.732 175.328 0.051 0.000 1.111 21 H CA -1.257 54.806 56.048 0.025 0.000 1.245 21 H CB 1.796 31.579 29.762 0.035 0.000 1.456 21 H HN 0.184 nan 8.280 nan 0.000 0.488 22 L N 3.606 124.924 121.223 0.159 0.000 2.628 22 L HA -0.041 4.300 4.340 0.001 0.000 0.274 22 L C 0.648 177.629 176.870 0.186 0.000 1.209 22 L CA 0.490 55.378 54.840 0.079 0.000 0.930 22 L CB -0.114 41.803 42.059 -0.236 0.000 1.183 22 L HN 0.600 nan 8.230 nan 0.000 0.492 23 R N 3.479 124.129 120.500 0.250 0.000 2.643 23 R HA 0.019 4.360 4.340 0.001 0.000 0.270 23 R C 0.998 177.405 176.300 0.178 0.000 1.061 23 R CA 0.153 56.372 56.100 0.197 0.000 1.107 23 R CB 0.621 31.057 30.300 0.226 0.000 0.999 23 R HN 0.884 nan 8.270 nan 0.000 0.460 24 D N 3.783 124.180 120.400 -0.005 0.000 2.133 24 D HA -0.249 4.391 4.640 0.001 0.000 0.195 24 D C 1.416 177.739 176.300 0.038 0.000 0.997 24 D CA 1.926 55.837 54.000 -0.149 0.000 0.840 24 D CB -0.482 40.005 40.800 -0.522 0.000 0.947 24 D HN 0.569 nan 8.370 nan 0.000 0.452 25 A N -0.557 122.153 122.820 -0.183 0.000 2.015 25 A HA 0.008 4.328 4.320 0.001 0.000 0.219 25 A C 1.838 179.163 177.584 -0.432 0.000 1.163 25 A CA 0.727 52.562 52.037 -0.337 0.000 0.646 25 A CB -0.848 17.834 19.000 -0.529 0.000 0.806 25 A HN 0.217 nan 8.150 nan 0.000 0.448 26 F N -1.924 117.888 119.950 -0.230 0.000 2.512 26 F HA 0.074 4.601 4.527 0.001 0.000 0.296 26 F C 1.839 177.320 175.800 -0.531 0.000 1.110 26 F CA 0.082 57.740 58.000 -0.570 0.000 1.446 26 F CB -0.712 37.817 39.000 -0.785 0.000 1.092 26 F HN 0.265 nan 8.300 nan 0.000 0.554 27 Y N -0.571 119.578 120.300 -0.252 0.000 2.145 27 Y HA -0.218 4.332 4.550 0.001 0.000 0.286 27 Y C 2.391 177.904 175.900 -0.645 0.000 1.145 27 Y CA 1.143 58.989 58.100 -0.423 0.000 1.148 27 Y CB -0.922 37.406 38.460 -0.220 0.000 0.981 27 Y HN -0.008 nan 8.280 nan 0.000 0.507 28 L N -0.674 120.437 121.223 -0.186 0.000 2.131 28 L HA -0.168 4.173 4.340 0.001 0.000 0.210 28 L C 2.198 178.908 176.870 -0.267 0.000 1.092 28 L CA 1.172 55.917 54.840 -0.158 0.000 0.759 28 L CB -0.800 41.209 42.059 -0.082 0.000 0.903 28 L HN 0.244 nan 8.230 nan 0.000 0.435 29 L N -0.599 120.387 121.223 -0.395 0.000 2.017 29 L HA -0.208 4.132 4.340 0.001 0.000 0.208 29 L C 2.316 178.756 176.870 -0.717 0.000 1.073 29 L CA 1.853 56.351 54.840 -0.570 0.000 0.745 29 L CB -0.483 41.240 42.059 -0.559 0.000 0.894 29 L HN 0.251 nan 8.230 nan 0.000 0.432 30 I N -1.391 118.835 120.570 -0.572 0.000 2.163 30 I HA -0.327 3.844 4.170 0.001 0.000 0.243 30 I C 2.166 178.121 176.117 -0.270 0.000 1.085 30 I CA 1.200 62.295 61.300 -0.341 0.000 1.347 30 I CB -0.431 37.420 38.000 -0.247 0.000 1.044 30 I HN 0.164 nan 8.210 nan 0.000 0.408 31 F N 0.296 120.074 119.950 -0.288 0.000 2.171 31 F HA -0.202 4.325 4.527 0.001 0.000 0.300 31 F C 2.896 178.439 175.800 -0.427 0.000 1.090 31 F CA 1.248 58.993 58.000 -0.424 0.000 1.293 31 F CB -1.412 37.412 39.000 -0.293 0.000 1.013 31 F HN 0.003 nan 8.300 nan 0.000 0.486 32 S N -0.932 114.667 115.700 -0.169 0.000 2.368 32 S HA -0.202 4.269 4.470 0.001 0.000 0.225 32 S C 2.111 176.645 174.600 -0.109 0.000 1.030 32 S CA 1.125 59.234 58.200 -0.153 0.000 0.999 32 S CB -0.427 62.627 63.200 -0.242 0.000 0.844 32 S HN 0.290 nan 8.310 nan 0.000 0.459 33 Y N 1.675 121.803 120.300 -0.286 0.000 2.224 33 Y HA 0.048 4.599 4.550 0.001 0.000 0.289 33 Y C 2.685 178.329 175.900 -0.428 0.000 1.146 33 Y CA 0.160 57.985 58.100 -0.457 0.000 1.182 33 Y CB -1.379 36.511 38.460 -0.951 0.000 0.983 33 Y HN 0.330 nan 8.280 nan 0.000 0.524 34 A N -0.464 122.217 122.820 -0.231 0.000 1.902 34 A HA -0.191 4.130 4.320 0.001 0.000 0.217 34 A C 2.368 179.984 177.584 0.054 0.000 1.181 34 A CA 2.287 54.294 52.037 -0.051 0.000 0.623 34 A CB -1.212 17.689 19.000 -0.166 0.000 0.818 34 A HN 0.415 nan 8.150 nan 0.000 0.443 35 T N 0.385 114.968 114.554 0.048 0.000 2.720 35 T HA -0.137 4.214 4.350 0.001 0.000 0.268 35 T C 1.490 176.265 174.700 0.123 0.000 1.037 35 T CA 1.625 63.834 62.100 0.182 0.000 1.144 35 T CB -0.454 68.530 68.868 0.194 0.000 0.864 35 T HN 0.493 nan 8.240 nan 0.000 0.444 36 D N 1.442 121.901 120.400 0.098 0.000 2.097 36 D HA -0.019 4.621 4.640 0.001 0.000 0.195 36 D C 2.364 178.723 176.300 0.098 0.000 0.989 36 D CA 1.289 55.349 54.000 0.100 0.000 0.827 36 D CB -0.592 40.275 40.800 0.111 0.000 0.966 36 D HN 0.411 nan 8.370 nan 0.000 0.456 37 A N 0.521 123.408 122.820 0.113 0.000 1.933 37 A HA -0.078 4.243 4.320 0.001 0.000 0.218 37 A C 1.341 178.991 177.584 0.110 0.000 1.175 37 A CA 0.394 52.509 52.037 0.131 0.000 0.628 37 A CB -0.582 18.541 19.000 0.206 0.000 0.814 37 A HN 0.227 nan 8.150 nan 0.000 0.444 41 R N 1.129 121.647 120.500 0.030 0.000 2.081 41 R HA 0.038 4.379 4.340 0.001 0.000 0.235 41 R C 2.304 178.604 176.300 -0.001 0.000 1.131 41 R CA 1.544 57.657 56.100 0.022 0.000 0.960 41 R CB -0.187 30.134 30.300 0.034 0.000 0.856 41 R HN 0.356 nan 8.270 nan 0.000 0.436 42 I N -2.859 117.698 120.570 -0.023 0.000 3.793 42 I HA 0.317 4.487 4.170 0.001 0.000 0.315 42 I C 0.676 176.762 176.117 -0.052 0.000 1.275 42 I CA 0.479 61.744 61.300 -0.058 0.000 1.214 42 I CB 0.245 38.175 38.000 -0.117 0.000 1.018 42 I HN 0.173 nan 8.210 nan 0.000 0.439 43 G N 2.606 111.392 108.800 -0.023 0.000 2.221 43 G HA2 -0.299 3.662 3.960 0.001 0.000 0.265 43 G HA3 -0.299 3.662 3.960 0.001 0.000 0.265 43 G C -0.144 174.752 174.900 -0.007 0.000 1.041 43 G CA 0.381 45.477 45.100 -0.008 0.000 0.807 43 G HN 0.496 nan 8.290 nan 0.000 0.502 44 L N 0.411 121.625 121.223 -0.015 0.000 2.418 44 L HA 0.447 4.787 4.340 0.001 0.000 0.274 44 L C 0.777 177.678 176.870 0.052 0.000 1.135 44 L CA 0.563 55.397 54.840 -0.010 0.000 0.870 44 L CB 0.222 42.253 42.059 -0.048 0.000 1.154 44 L HN 0.334 nan 8.230 nan 0.000 0.462 45 D N 3.200 123.647 120.400 0.079 0.000 2.751 45 D HA -0.278 4.363 4.640 0.001 0.000 0.233 45 D C 1.217 177.563 176.300 0.076 0.000 1.149 45 D CA 0.959 55.023 54.000 0.107 0.000 0.682 45 D CB -0.716 40.184 40.800 0.168 0.000 1.068 45 D HN 0.814 nan 8.370 nan 0.000 0.429 46 A N 0.001 122.853 122.820 0.054 0.000 2.019 46 A HA -0.183 4.138 4.320 0.001 0.000 0.219 46 A C 1.642 179.251 177.584 0.042 0.000 1.164 46 A CA 1.272 53.335 52.037 0.043 0.000 0.644 46 A CB 0.201 19.219 19.000 0.031 0.000 0.805 46 A HN 0.156 nan 8.150 nan 0.000 0.449 47 D N -0.595 119.831 120.400 0.043 0.000 2.368 47 D HA 0.126 4.767 4.640 0.001 0.000 0.218 47 D C 0.639 176.963 176.300 0.040 0.000 1.112 47 D CA 0.840 54.863 54.000 0.038 0.000 0.834 47 D CB 0.307 41.128 40.800 0.034 0.000 0.953 47 D HN 0.529 nan 8.370 nan 0.000 0.505 48 S N -1.198 114.532 115.700 0.048 0.000 2.811 48 S HA 0.417 4.888 4.470 0.001 0.000 0.311 48 S C 0.844 175.474 174.600 0.050 0.000 1.152 48 S CA -0.797 57.431 58.200 0.048 0.000 0.864 48 S CB 2.099 65.331 63.200 0.053 0.000 1.226 48 S HN -0.161 nan 8.310 nan 0.000 0.541 49 R N -0.144 120.384 120.500 0.046 0.000 2.328 49 R HA 0.057 4.398 4.340 0.001 0.000 0.207 49 R C 1.855 178.193 176.300 0.062 0.000 1.056 49 R CA 0.909 57.038 56.100 0.049 0.000 1.016 49 R CB -0.760 29.564 30.300 0.040 0.000 0.872 49 R HN 0.824 nan 8.270 nan 0.000 0.471 50 G N 1.735 110.579 108.800 0.074 0.000 2.744 50 G HA2 -0.186 3.774 3.960 0.001 0.000 0.211 50 G HA3 -0.186 3.774 3.960 0.001 0.000 0.211 50 G C 0.491 175.458 174.900 0.112 0.000 1.143 50 G CA -0.306 44.855 45.100 0.102 0.000 0.788 50 G HN 0.421 nan 8.290 nan 0.000 0.534 51 Q N -0.332 119.521 119.800 0.088 0.000 2.479 51 Q HA 0.269 4.609 4.340 0.001 0.000 0.267 51 Q C 0.200 176.249 176.000 0.082 0.000 1.071 51 Q CA 0.546 56.397 55.803 0.079 0.000 0.935 51 Q CB 0.180 28.955 28.738 0.061 0.000 1.295 51 Q HN 0.021 nan 8.270 nan 0.000 0.476 52 S N 0.946 116.692 115.700 0.076 0.000 3.682 52 S HA -0.171 4.300 4.470 0.001 0.000 0.354 52 S C 0.859 175.514 174.600 0.093 0.000 1.034 52 S CA 0.890 59.136 58.200 0.077 0.000 1.084 52 S CB -2.023 61.219 63.200 0.070 0.000 0.903 52 S HN 1.560 nan 8.310 nan 0.000 0.470 53 G N 0.835 109.696 108.800 0.103 0.000 2.234 53 G HA2 -0.389 3.571 3.960 0.001 0.000 0.260 53 G HA3 -0.389 3.571 3.960 0.001 0.000 0.260 53 G C 0.679 175.658 174.900 0.131 0.000 0.987 53 G CA 0.503 45.674 45.100 0.119 0.000 0.625 53 G HN 0.583 nan 8.290 nan 0.000 0.532 54 N N 0.975 119.747 118.700 0.121 0.000 2.289 54 N HA -0.064 4.676 4.740 0.001 0.000 0.184 54 N C 2.282 177.872 175.510 0.134 0.000 1.016 54 N CA 1.711 54.832 53.050 0.118 0.000 0.872 54 N CB -0.243 38.302 38.487 0.096 0.000 0.973 54 N HN 0.816 nan 8.380 nan 0.000 0.433 55 S N -0.516 115.284 115.700 0.166 0.000 2.634 55 S HA 0.210 4.681 4.470 0.001 0.000 0.221 55 S C 0.550 175.303 174.600 0.255 0.000 0.952 55 S CA -0.289 58.024 58.200 0.189 0.000 0.930 55 S CB -0.130 63.234 63.200 0.274 0.000 0.780 55 S HN 0.081 nan 8.310 nan 0.000 0.498 56 L N 1.832 123.198 121.223 0.238 0.000 2.322 56 L HA 0.602 4.943 4.340 0.001 0.000 0.281 56 L C -0.920 176.100 176.870 0.250 0.000 1.014 56 L CA -0.918 54.072 54.840 0.250 0.000 0.815 56 L CB 1.544 43.729 42.059 0.211 0.000 1.247 56 L HN 0.240 nan 8.230 nan 0.000 0.421 57 F N 1.863 121.865 119.950 0.087 0.000 2.426 57 F HA 0.379 4.907 4.527 0.001 0.000 0.348 57 F C 0.325 176.163 175.800 0.064 0.000 1.124 57 F CA -0.461 57.575 58.000 0.059 0.000 1.008 57 F CB 1.475 40.497 39.000 0.037 0.000 1.139 57 F HN 0.329 nan 8.300 nan 0.000 0.452 58 T N 7.871 122.146 114.554 -0.466 0.000 2.799 58 T HA 0.184 4.534 4.350 0.001 0.000 0.296 58 T C 1.607 175.964 174.700 -0.571 0.000 0.947 58 T CA -0.095 61.785 62.100 -0.365 0.000 1.141 58 T CB 0.629 69.337 68.868 -0.266 0.000 0.891 58 T HN 0.633 nan 8.240 nan 0.000 0.533 59 L N 1.923 123.022 121.223 -0.207 0.000 2.162 59 L HA 0.281 4.621 4.340 0.001 0.000 0.205 59 L C 1.194 178.020 176.870 -0.073 0.000 1.086 59 L CA 0.892 55.688 54.840 -0.074 0.000 0.778 59 L CB 0.167 42.260 42.059 0.057 0.000 0.928 59 L HN 0.651 nan 8.230 nan 0.000 0.446 60 E N -1.298 118.863 120.200 -0.066 0.000 2.400 60 E HA 0.586 4.936 4.350 0.001 0.000 0.285 60 E C -1.907 174.688 176.600 -0.009 0.000 1.005 60 E CA -0.355 56.029 56.400 -0.026 0.000 0.816 60 E CB 2.037 31.737 29.700 -0.000 0.000 1.220 60 E HN 0.009 nan 8.360 nan 0.000 0.426 61 A N 3.376 126.200 122.820 0.007 0.000 2.547 61 A HA 0.525 4.845 4.320 0.001 0.000 0.297 61 A C -1.912 175.708 177.584 0.060 0.000 1.056 61 A CA -0.578 51.475 52.037 0.028 0.000 0.688 61 A CB 1.561 20.557 19.000 -0.007 0.000 1.282 61 A HN 0.605 nan 8.150 nan 0.000 0.400 62 H N 1.269 120.331 119.070 -0.013 0.000 2.529 62 H HA 0.764 5.320 4.556 0.001 0.000 0.348 62 H C -1.527 173.755 175.328 -0.075 0.000 1.152 62 H CA -0.379 55.655 56.048 -0.022 0.000 1.202 62 H CB 1.627 31.397 29.762 0.013 0.000 1.562 62 H HN 0.713 nan 8.280 nan 0.000 0.515 63 I N 3.658 123.961 120.570 -0.444 0.000 2.607 63 I HA 0.226 4.397 4.170 0.001 0.000 0.290 63 I C -1.480 174.297 176.117 -0.566 0.000 1.129 63 I CA -0.665 60.371 61.300 -0.440 0.000 1.042 63 I CB 1.613 39.316 38.000 -0.495 0.000 1.242 63 I HN 0.544 nan 8.210 nan 0.000 0.421 64 N N 6.147 124.561 118.700 -0.477 0.000 2.400 64 N HA 0.446 5.186 4.740 0.001 0.000 0.288 64 N C -1.861 173.282 175.510 -0.612 0.000 1.024 64 N CA -0.259 52.526 53.050 -0.441 0.000 0.894 64 N CB 1.102 39.338 38.487 -0.417 0.000 1.173 64 N HN 0.370 nan 8.380 nan 0.000 0.487 65 Y N 2.278 122.372 120.300 -0.344 0.000 2.369 65 Y HA 0.260 4.810 4.550 0.001 0.000 0.337 65 Y C 0.506 176.220 175.900 -0.311 0.000 0.961 65 Y CA -0.802 57.053 58.100 -0.408 0.000 1.186 65 Y CB 0.928 39.074 38.460 -0.522 0.000 1.139 65 Y HN 0.411 nan 8.280 nan 0.000 0.494 66 L N 2.553 123.680 121.223 -0.160 0.000 2.354 66 L HA 0.144 4.485 4.340 0.001 0.000 0.212 66 L C 0.387 176.929 176.870 -0.547 0.000 1.091 66 L CA 1.006 55.676 54.840 -0.283 0.000 0.828 66 L CB -0.542 41.412 42.059 -0.175 0.000 0.973 66 L HN 0.615 nan 8.230 nan 0.000 0.461 67 H N 0.426 119.517 119.070 0.035 0.000 2.974 67 H HA 0.203 4.760 4.556 0.002 0.000 0.366 67 H C -0.405 174.941 175.328 0.029 0.000 1.155 67 H CA -0.960 55.089 56.048 0.002 0.000 1.186 67 H CB 2.131 31.869 29.762 -0.040 0.000 1.799 67 H HN -0.004 nan 8.280 nan 0.000 0.541 68 E N 2.124 122.341 120.200 0.029 0.000 2.418 68 E HA 0.178 4.528 4.350 0.001 0.000 0.261 68 E C -0.707 175.851 176.600 -0.069 0.000 1.070 68 E CA -0.325 56.013 56.400 -0.104 0.000 0.931 68 E CB 1.015 30.384 29.700 -0.552 0.000 0.954 68 E HN 0.183 nan 8.360 nan 0.000 0.439 69 V N 2.834 122.713 119.914 -0.058 0.000 2.531 69 V HA 0.312 4.432 4.120 0.001 0.000 0.301 69 V C 0.153 176.252 176.094 0.009 0.000 1.034 69 V CA -0.928 61.323 62.300 -0.081 0.000 0.865 69 V CB 1.580 33.284 31.823 -0.198 0.000 0.995 69 V HN 0.578 nan 8.190 nan 0.000 0.424 70 K N 2.671 123.091 120.400 0.033 0.000 2.087 70 K HA 0.563 4.883 4.320 0.001 0.000 0.255 70 K C -0.420 176.194 176.600 0.024 0.000 0.988 70 K CA -1.011 55.334 56.287 0.097 0.000 0.915 70 K CB 1.463 34.013 32.500 0.082 0.000 1.043 70 K HN 0.480 nan 8.250 nan 0.000 0.457 71 L N 1.694 122.923 121.223 0.009 0.000 2.653 71 L HA -0.101 4.239 4.340 0.001 0.000 0.288 71 L C 1.073 177.921 176.870 -0.037 0.000 1.243 71 L CA 2.202 57.025 54.840 -0.029 0.000 0.906 71 L CB -0.487 41.541 42.059 -0.053 0.000 1.154 71 L HN 0.960 nan 8.230 nan 0.000 0.498 72 G N 1.972 110.743 108.800 -0.049 0.000 2.179 72 G HA2 -0.285 3.676 3.960 0.001 0.000 0.260 72 G HA3 -0.285 3.676 3.960 0.001 0.000 0.260 72 G C 0.527 175.410 174.900 -0.028 0.000 0.977 72 G CA 0.351 45.422 45.100 -0.047 0.000 0.641 72 G HN 0.872 nan 8.290 nan 0.000 0.533 73 T N 1.680 116.221 114.554 -0.022 0.000 2.888 73 T HA 0.397 4.748 4.350 0.001 0.000 0.301 73 T C 0.357 175.060 174.700 0.006 0.000 1.001 73 T CA 0.340 62.431 62.100 -0.015 0.000 1.147 73 T CB 1.031 69.878 68.868 -0.035 0.000 0.931 73 T HN 0.428 nan 8.240 nan 0.000 0.541 74 E N 2.036 122.257 120.200 0.034 0.000 2.194 74 E HA 0.415 4.766 4.350 0.001 0.000 0.284 74 E C 0.062 176.730 176.600 0.114 0.000 1.035 74 E CA -0.617 55.830 56.400 0.079 0.000 0.836 74 E CB 0.745 30.507 29.700 0.104 0.000 1.070 74 E HN 0.490 nan 8.360 nan 0.000 0.401 75 V N 0.550 120.538 119.914 0.123 0.000 3.001 75 V HA 0.826 4.947 4.120 0.001 0.000 0.314 75 V C -1.197 175.055 176.094 0.263 0.000 1.099 75 V CA -1.026 61.325 62.300 0.086 0.000 0.989 75 V CB 1.020 32.842 31.823 -0.001 0.000 1.040 75 V HN 0.790 nan 8.190 nan 0.000 0.434 76 W N 1.121 122.519 121.300 0.163 0.000 3.083 76 W HA 0.889 5.550 4.660 0.001 0.000 0.333 76 W C -1.976 174.722 176.519 0.297 0.000 1.217 76 W CA -1.353 56.101 57.345 0.180 0.000 1.170 76 W CB 1.162 30.690 29.460 0.115 0.000 1.437 76 W HN 0.505 nan 8.180 nan 0.000 0.557 77 V N 2.625 122.877 119.914 0.563 0.000 2.435 77 V HA 0.373 4.493 4.120 0.001 0.000 0.290 77 V C -0.159 176.251 176.094 0.526 0.000 1.030 77 V CA -0.825 61.787 62.300 0.521 0.000 0.881 77 V CB 1.076 33.173 31.823 0.457 0.000 0.983 77 V HN 0.667 nan 8.190 nan 0.000 0.445 78 Q N 1.834 121.922 119.800 0.480 0.000 2.245 78 Q HA 0.657 4.998 4.340 0.001 0.000 0.256 78 Q C -0.771 175.411 176.000 0.303 0.000 0.942 78 Q CA -0.455 55.555 55.803 0.345 0.000 0.896 78 Q CB 2.196 31.086 28.738 0.253 0.000 1.272 78 Q HN 0.800 nan 8.270 nan 0.000 0.442 79 T N 2.456 117.154 114.554 0.240 0.000 2.881 79 T HA 0.363 4.714 4.350 0.001 0.000 0.290 79 T C -0.982 173.779 174.700 0.102 0.000 1.000 79 T CA -0.762 61.449 62.100 0.185 0.000 0.978 79 T CB 1.326 70.343 68.868 0.248 0.000 0.997 79 T HN 0.418 nan 8.240 nan 0.000 0.443 80 Q N 1.966 121.804 119.800 0.065 0.000 2.365 80 Q HA 0.575 4.916 4.340 0.001 0.000 0.269 80 Q C -0.776 175.209 176.000 -0.026 0.000 1.061 80 Q CA -0.869 54.953 55.803 0.031 0.000 0.816 80 Q CB 2.684 31.447 28.738 0.041 0.000 1.325 80 Q HN 0.593 nan 8.270 nan 0.000 0.446 81 I N 3.161 123.718 120.570 -0.023 0.000 2.312 81 I HA 0.048 4.219 4.170 0.001 0.000 0.291 81 I C 0.815 176.912 176.117 -0.033 0.000 1.031 81 I CA 0.010 61.301 61.300 -0.015 0.000 1.293 81 I CB 0.717 38.731 38.000 0.024 0.000 1.403 81 I HN 0.553 nan 8.210 nan 0.000 0.484 82 L N 6.038 127.198 121.223 -0.105 0.000 2.375 82 L HA 0.380 4.720 4.340 0.001 0.000 0.215 82 L C 0.985 177.819 176.870 -0.061 0.000 1.108 82 L CA 0.034 54.759 54.840 -0.193 0.000 0.830 82 L CB -0.264 41.455 42.059 -0.566 0.000 0.959 82 L HN 0.791 nan 8.230 nan 0.000 0.457 83 G N 0.006 108.849 108.800 0.071 0.000 2.340 83 G HA2 0.411 4.371 3.960 0.001 0.000 0.298 83 G HA3 0.411 4.371 3.960 0.001 0.000 0.298 83 G C -1.812 173.248 174.900 0.267 0.000 1.498 83 G CA -0.552 44.613 45.100 0.108 0.000 0.847 83 G HN -0.031 nan 8.290 nan 0.000 0.594 84 F N -0.391 119.612 119.950 0.089 0.000 2.693 84 F HA 0.838 5.365 4.527 0.001 0.000 0.309 84 F C -0.804 175.078 175.800 0.138 0.000 1.129 84 F CA -0.892 57.184 58.000 0.126 0.000 0.948 84 F CB 1.452 40.498 39.000 0.076 0.000 1.315 84 F HN 0.770 nan 8.300 nan 0.000 0.447 85 D N 0.153 120.783 120.400 0.383 0.000 2.831 85 D HA 0.403 5.044 4.640 0.001 0.000 0.240 85 D C 0.697 177.239 176.300 0.404 0.000 1.183 85 D CA -0.583 53.562 54.000 0.242 0.000 1.079 85 D CB 0.473 41.345 40.800 0.120 0.000 1.262 85 D HN 0.552 nan 8.370 nan 0.000 0.634 86 R N -0.525 120.108 120.500 0.222 0.000 2.152 86 R HA -0.013 4.328 4.340 0.001 0.000 0.232 86 R C 1.132 177.414 176.300 -0.030 0.000 1.117 86 R CA 1.663 57.864 56.100 0.170 0.000 0.981 86 R CB -0.191 30.156 30.300 0.079 0.000 0.870 86 R HN 0.576 nan 8.270 nan 0.000 0.451 87 K N -1.195 119.158 120.400 -0.079 0.000 2.585 87 K HA 0.210 4.531 4.320 0.001 0.000 0.210 87 K C -0.003 176.537 176.600 -0.100 0.000 1.294 87 K CA -0.242 55.813 56.287 -0.387 0.000 1.025 87 K CB 0.878 33.253 32.500 -0.208 0.000 1.076 87 K HN -0.138 nan 8.250 nan 0.000 0.613 88 R N 1.121 121.754 120.500 0.221 0.000 2.670 88 R HA 0.557 4.898 4.340 0.001 0.000 0.289 88 R C -1.103 175.470 176.300 0.455 0.000 0.965 88 R CA -0.703 55.574 56.100 0.295 0.000 0.899 88 R CB 1.973 32.378 30.300 0.174 0.000 1.173 88 R HN 0.015 nan 8.270 nan 0.000 0.456 89 L N 2.047 123.487 121.223 0.362 0.000 2.341 89 L HA 0.417 4.758 4.340 0.001 0.000 0.278 89 L C -0.373 176.652 176.870 0.258 0.000 1.005 89 L CA -0.598 54.416 54.840 0.290 0.000 0.818 89 L CB 1.711 43.873 42.059 0.172 0.000 1.259 89 L HN 0.560 nan 8.230 nan 0.000 0.418 90 H N 3.796 122.941 119.070 0.126 0.000 2.541 90 H HA 0.617 5.174 4.556 0.001 0.000 0.316 90 H C -1.107 174.241 175.328 0.033 0.000 1.043 90 H CA -0.828 55.262 56.048 0.070 0.000 1.232 90 H CB 1.446 31.248 29.762 0.067 0.000 1.406 90 H HN 0.445 nan 8.280 nan 0.000 0.469 91 V N 2.896 122.851 119.914 0.069 0.000 3.001 91 V HA 0.485 4.606 4.120 0.001 0.000 0.314 91 V C -1.758 174.247 176.094 -0.148 0.000 1.099 91 V CA -0.993 61.239 62.300 -0.114 0.000 0.989 91 V CB 2.051 33.750 31.823 -0.207 0.000 1.040 91 V HN 0.706 nan 8.190 nan 0.000 0.434 92 Y N 2.143 122.220 120.300 -0.372 0.000 2.331 92 Y HA 0.675 5.225 4.550 0.001 0.000 0.326 92 Y C -0.652 175.019 175.900 -0.381 0.000 1.020 92 Y CA -0.469 57.441 58.100 -0.316 0.000 1.136 92 Y CB 1.403 39.748 38.460 -0.193 0.000 1.157 92 Y HN 0.905 nan 8.280 nan 0.000 0.444 93 H N 3.289 121.953 119.070 -0.677 0.000 2.472 93 H HA 0.625 5.181 4.556 0.001 0.000 0.338 93 H C -0.643 174.108 175.328 -0.962 0.000 1.133 93 H CA -0.490 55.106 56.048 -0.753 0.000 1.216 93 H CB 2.096 31.158 29.762 -1.167 0.000 1.497 93 H HN 0.650 nan 8.280 nan 0.000 0.500 94 S N 2.353 117.914 115.700 -0.232 0.000 2.548 94 S HA 0.526 4.996 4.470 0.001 0.000 0.286 94 S C -0.882 173.867 174.600 0.250 0.000 1.098 94 S CA -0.923 57.245 58.200 -0.053 0.000 0.930 94 S CB 2.249 65.524 63.200 0.124 0.000 1.070 94 S HN 0.329 nan 8.310 nan 0.000 0.480 95 L N 2.611 123.905 121.223 0.119 0.000 2.329 95 L HA 0.660 5.001 4.340 0.001 0.000 0.279 95 L C -0.778 175.847 176.870 -0.409 0.000 1.014 95 L CA 0.028 54.913 54.840 0.076 0.000 0.814 95 L CB 1.142 43.268 42.059 0.112 0.000 1.257 95 L HN 0.908 nan 8.230 nan 0.000 0.424 96 H N 3.763 122.598 119.070 -0.392 0.000 2.980 96 H HA 0.655 5.211 4.556 0.001 0.000 0.367 96 H C -1.049 173.718 175.328 -0.935 0.000 1.206 96 H CA -0.956 54.661 56.048 -0.717 0.000 1.126 96 H CB 2.329 31.361 29.762 -1.216 0.000 1.838 96 H HN 0.622 nan 8.280 nan 0.000 0.552 97 R N 0.145 120.303 120.500 -0.570 0.000 2.774 97 R HA 0.753 5.093 4.340 0.001 0.000 0.272 97 R C -1.165 175.109 176.300 -0.044 0.000 1.000 97 R CA -1.063 54.827 56.100 -0.349 0.000 0.906 97 R CB 1.721 31.952 30.300 -0.116 0.000 1.227 97 R HN 0.526 nan 8.270 nan 0.000 0.468 98 A N 0.547 123.528 122.820 0.268 0.000 2.462 98 A HA 0.459 4.780 4.320 0.001 0.000 0.243 98 A C 1.306 179.026 177.584 0.227 0.000 1.076 98 A CA 0.625 52.880 52.037 0.363 0.000 0.773 98 A CB -0.461 18.730 19.000 0.318 0.000 1.010 98 A HN 1.578 nan 8.150 nan 0.000 0.493 99 G N -0.278 108.653 108.800 0.219 0.000 2.143 99 G HA2 -0.191 3.770 3.960 0.001 0.000 0.249 99 G HA3 -0.191 3.770 3.960 0.001 0.000 0.249 99 G C -0.161 174.873 174.900 0.223 0.000 0.981 99 G CA 0.650 45.855 45.100 0.174 0.000 0.665 99 G HN 1.696 nan 8.290 nan 0.000 0.528 100 F N 1.967 121.936 119.950 0.033 0.000 2.671 100 F HA 0.501 5.029 4.527 0.001 0.000 0.332 100 F C -0.385 175.423 175.800 0.013 0.000 1.189 100 F CA -1.308 56.684 58.000 -0.015 0.000 0.988 100 F CB 1.452 40.402 39.000 -0.083 0.000 1.258 100 F HN 0.062 nan 8.300 nan 0.000 0.471 101 D N 4.297 124.479 120.400 -0.362 0.000 3.071 101 D HA 0.117 4.758 4.640 0.001 0.000 0.259 101 D C -0.476 175.667 176.300 -0.260 0.000 1.331 101 D CA -0.042 53.853 54.000 -0.175 0.000 0.861 101 D CB 0.016 40.776 40.800 -0.066 0.000 1.059 101 D HN 0.744 nan 8.370 nan 0.000 0.486 102 E N -1.277 118.671 120.200 -0.420 0.000 2.429 102 E HA 0.436 4.787 4.350 0.001 0.000 0.276 102 E C -0.236 176.367 176.600 0.004 0.000 0.953 102 E CA -1.313 54.990 56.400 -0.162 0.000 0.787 102 E CB 1.924 31.523 29.700 -0.168 0.000 1.307 102 E HN -0.054 nan 8.360 nan 0.000 0.458 103 V N 0.448 120.398 119.914 0.060 0.000 2.843 103 V HA 0.098 4.218 4.120 0.001 0.000 0.305 103 V C 1.042 177.225 176.094 0.149 0.000 1.065 103 V CA -0.246 62.021 62.300 -0.054 0.000 1.116 103 V CB 0.306 32.081 31.823 -0.079 0.000 0.968 103 V HN 0.827 nan 8.190 nan 0.000 0.487 104 L N 2.902 124.168 121.223 0.072 0.000 2.131 104 L HA 0.465 4.806 4.340 0.001 0.000 0.206 104 L C 1.149 178.111 176.870 0.154 0.000 1.087 104 L CA 1.443 56.403 54.840 0.200 0.000 0.767 104 L CB -0.369 41.746 42.059 0.094 0.000 0.917 104 L HN 1.004 nan 8.230 nan 0.000 0.441 105 A N -0.849 122.002 122.820 0.052 0.000 2.601 105 A HA 0.819 5.139 4.320 0.001 0.000 0.291 105 A C -1.699 175.867 177.584 -0.029 0.000 1.075 105 A CA 0.036 52.042 52.037 -0.050 0.000 0.671 105 A CB 1.252 20.266 19.000 0.023 0.000 1.277 105 A HN 0.014 nan 8.150 nan 0.000 0.417 106 A N -0.134 122.563 122.820 -0.205 0.000 2.572 106 A HA 0.929 5.249 4.320 0.001 0.000 0.295 106 A C -0.603 176.742 177.584 -0.398 0.000 1.072 106 A CA 0.076 51.897 52.037 -0.359 0.000 0.691 106 A CB 1.570 20.407 19.000 -0.272 0.000 1.291 106 A HN 2.138 nan 8.150 nan 0.000 0.404 107 S N 0.277 115.591 115.700 -0.643 0.000 2.572 107 S HA 0.492 4.962 4.470 0.001 0.000 0.274 107 S C -1.236 173.170 174.600 -0.323 0.000 1.150 107 S CA -0.381 57.596 58.200 -0.371 0.000 0.944 107 S CB 1.296 64.322 63.200 -0.291 0.000 1.071 107 S HN 0.771 nan 8.310 nan 0.000 0.479 108 E N 3.177 123.367 120.200 -0.018 0.000 2.197 108 E HA 0.481 4.832 4.350 0.001 0.000 0.281 108 E C -0.639 176.019 176.600 0.098 0.000 0.995 108 E CA -0.284 56.189 56.400 0.121 0.000 0.808 108 E CB 0.756 30.607 29.700 0.251 0.000 1.093 108 E HN 0.699 nan 8.360 nan 0.000 0.394 112 L N 1.944 123.289 121.223 0.204 0.000 2.322 112 L HA 0.491 4.831 4.340 0.001 0.000 0.281 112 L C -0.278 176.732 176.870 0.234 0.000 1.014 112 L CA 0.126 55.089 54.840 0.205 0.000 0.815 112 L CB 1.215 43.400 42.059 0.210 0.000 1.247 112 L HN 0.614 nan 8.230 nan 0.000 0.421 113 H N 4.949 124.043 119.070 0.039 0.000 2.690 113 H HA 0.522 5.079 4.556 0.001 0.000 0.314 113 H C -0.999 174.308 175.328 -0.034 0.000 1.069 113 H CA -0.498 55.548 56.048 -0.003 0.000 1.436 113 H CB 1.158 30.778 29.762 -0.237 0.000 1.462 113 H HN 0.603 nan 8.280 nan 0.000 0.511 114 V N 2.502 122.275 119.914 -0.235 0.000 2.628 114 V HA 0.224 4.345 4.120 0.001 0.000 0.306 114 V C -0.227 175.671 176.094 -0.326 0.000 1.045 114 V CA -1.180 60.987 62.300 -0.221 0.000 0.905 114 V CB 1.844 33.620 31.823 -0.079 0.000 0.997 114 V HN 0.742 nan 8.190 nan 0.000 0.436 115 D N 4.156 124.410 120.400 -0.243 0.000 2.339 115 D HA 0.515 5.156 4.640 0.001 0.000 0.256 115 D C 0.387 176.622 176.300 -0.107 0.000 1.214 115 D CA 0.441 54.334 54.000 -0.179 0.000 0.877 115 D CB 0.076 40.798 40.800 -0.128 0.000 1.111 115 D HN 0.863 nan 8.370 nan 0.000 0.478 121 S N 2.115 117.754 115.700 -0.100 0.000 2.713 121 S HA 0.999 5.470 4.470 0.001 0.000 0.283 121 S C 0.169 174.680 174.600 -0.149 0.000 1.161 121 S CA -0.122 58.003 58.200 -0.125 0.000 0.999 121 S CB 2.081 65.231 63.200 -0.084 0.000 1.039 121 S HN 1.901 nan 8.310 nan 0.000 0.548 122 A N 1.393 124.083 122.820 -0.217 0.000 2.455 122 A HA 0.801 5.122 4.320 0.001 0.000 0.300 122 A C -3.029 174.490 177.584 -0.109 0.000 1.040 122 A CA -1.971 49.954 52.037 -0.187 0.000 0.697 122 A CB 1.085 19.900 19.000 -0.310 0.000 1.265 122 A HN 0.673 nan 8.150 nan 0.000 0.407 123 P HA 0.325 nan 4.420 nan 0.000 0.272 123 P C -0.809 176.502 177.300 0.018 0.000 1.223 123 P CA 0.060 63.129 63.100 -0.052 0.000 0.784 123 P CB 0.257 31.970 31.700 0.021 0.000 0.923 124 F N 0.643 120.677 119.950 0.139 0.000 2.456 124 F HA 0.359 4.886 4.527 0.001 0.000 0.358 124 F C 1.706 177.536 175.800 0.050 0.000 1.095 124 F CA 0.330 58.347 58.000 0.027 0.000 1.216 124 F CB -0.244 38.728 39.000 -0.046 0.000 1.125 124 F HN 0.279 nan 8.300 nan 0.000 0.549 125 G N 1.342 110.283 108.800 0.236 0.000 2.572 125 G HA2 0.010 3.970 3.960 0.001 0.000 0.261 125 G HA3 0.010 3.970 3.960 0.001 0.000 0.261 125 G C 1.055 176.047 174.900 0.154 0.000 1.197 125 G CA -0.277 44.928 45.100 0.175 0.000 0.870 125 G HN 0.849 nan 8.290 nan 0.000 0.548 126 H N 0.142 119.259 119.070 0.077 0.000 2.357 126 H HA -0.160 4.397 4.556 0.001 0.000 0.296 126 H C 2.301 177.649 175.328 0.032 0.000 1.108 126 H CA 2.277 58.361 56.048 0.061 0.000 1.273 126 H CB -0.207 29.584 29.762 0.049 0.000 1.367 126 H HN 0.468 nan 8.280 nan 0.000 0.498 127 T N -0.160 114.415 114.554 0.035 0.000 2.777 127 T HA -0.110 4.240 4.350 0.001 0.000 0.266 127 T C 2.006 176.636 174.700 -0.117 0.000 1.040 127 T CA 1.778 63.855 62.100 -0.038 0.000 1.141 127 T CB -0.479 68.409 68.868 0.034 0.000 0.868 127 T HN 0.441 nan 8.240 nan 0.000 0.444 128 T N 2.009 116.500 114.554 -0.104 0.000 2.684 128 T HA -0.094 4.256 4.350 0.001 0.000 0.267 128 T C 2.193 176.705 174.700 -0.314 0.000 1.036 128 T CA 1.062 63.037 62.100 -0.208 0.000 1.148 128 T CB -0.609 68.134 68.868 -0.209 0.000 0.863 128 T HN 0.145 nan 8.240 nan 0.000 0.436 129 V N 1.211 120.980 119.914 -0.241 0.000 2.332 129 V HA -0.227 3.893 4.120 0.001 0.000 0.248 129 V C 2.887 178.881 176.094 -0.168 0.000 1.055 129 V CA 1.786 63.961 62.300 -0.209 0.000 1.038 129 V CB -0.905 30.924 31.823 0.011 0.000 0.651 129 V HN 0.788 nan 8.190 nan 0.000 0.450 130 C N 1.086 120.252 119.300 -0.224 0.000 2.413 130 C HA -0.179 4.281 4.460 0.001 0.000 0.276 130 C C 2.948 177.882 174.990 -0.092 0.000 1.248 130 C CA 1.418 60.334 59.018 -0.171 0.000 1.742 130 C CB -1.074 26.519 27.740 -0.246 0.000 2.017 130 C HN 0.554 nan 8.230 nan 0.000 0.481 131 R N 0.336 120.759 120.500 -0.129 0.000 2.092 131 R HA 0.019 4.360 4.340 0.001 0.000 0.231 131 R C 2.304 178.557 176.300 -0.077 0.000 1.119 131 R CA 1.508 57.558 56.100 -0.083 0.000 0.970 131 R CB -0.413 29.821 30.300 -0.110 0.000 0.864 131 R HN 0.540 nan 8.270 nan 0.000 0.440 132 L N 0.936 122.026 121.223 -0.222 0.000 2.046 132 L HA -0.201 4.140 4.340 0.001 0.000 0.208 132 L C 1.910 178.758 176.870 -0.035 0.000 1.077 132 L CA 1.100 55.773 54.840 -0.278 0.000 0.747 132 L CB -0.509 41.048 42.059 -0.837 0.000 0.896 132 L HN 0.218 nan 8.230 nan 0.000 0.432 133 N N -0.813 117.918 118.700 0.052 0.000 2.166 133 N HA -0.227 4.513 4.740 0.001 0.000 0.186 133 N C 1.801 177.365 175.510 0.089 0.000 1.019 133 N CA 1.311 54.439 53.050 0.130 0.000 0.856 133 N CB -0.443 38.120 38.487 0.125 0.000 0.993 133 N HN 0.412 nan 8.380 nan 0.000 0.426 134 H N 1.055 120.116 119.070 -0.016 0.000 2.319 134 H HA 0.053 4.609 4.556 0.001 0.000 0.299 134 H C 2.142 177.462 175.328 -0.013 0.000 1.092 134 H CA 1.455 57.493 56.048 -0.017 0.000 1.302 134 H CB -0.383 29.360 29.762 -0.031 0.000 1.373 134 H HN 0.081 nan 8.280 nan 0.000 0.497 135 L N -0.699 120.502 121.223 -0.036 0.000 2.017 135 L HA -0.182 4.159 4.340 0.001 0.000 0.208 135 L C 2.579 179.406 176.870 -0.072 0.000 1.073 135 L CA 1.171 55.963 54.840 -0.080 0.000 0.745 135 L CB -0.437 41.608 42.059 -0.025 0.000 0.894 135 L HN 0.222 nan 8.230 nan 0.000 0.432 136 V N -0.042 119.860 119.914 -0.021 0.000 2.287 136 V HA -0.317 3.803 4.120 0.001 0.000 0.248 136 V C 2.347 178.419 176.094 -0.035 0.000 1.053 136 V CA 1.982 64.281 62.300 -0.003 0.000 1.027 136 V CB -0.534 31.325 31.823 0.061 0.000 0.646 136 V HN 0.476 nan 8.190 nan 0.000 0.447 137 E N -0.311 119.857 120.200 -0.053 0.000 2.118 137 E HA -0.275 4.076 4.350 0.001 0.000 0.195 137 E C 2.177 178.720 176.600 -0.095 0.000 0.992 137 E CA 1.247 57.607 56.400 -0.067 0.000 0.804 137 E CB -0.175 29.484 29.700 -0.068 0.000 0.741 137 E HN 0.680 nan 8.360 nan 0.000 0.458 138 Q N 0.171 119.883 119.800 -0.147 0.000 2.515 138 Q HA -0.079 4.261 4.340 0.001 0.000 0.212 138 Q C 1.200 177.157 176.000 -0.072 0.000 0.970 138 Q CA 0.398 56.123 55.803 -0.130 0.000 0.941 138 Q CB 0.191 28.820 28.738 -0.182 0.000 0.998 138 Q HN 0.353 nan 8.270 nan 0.000 0.518 139 Q N -0.070 119.697 119.800 -0.055 0.000 2.365 139 Q HA -0.037 4.303 4.340 0.001 0.000 0.203 139 Q C 1.011 176.991 176.000 -0.032 0.000 0.929 139 Q CA -0.004 55.779 55.803 -0.035 0.000 0.948 139 Q CB 0.465 29.185 28.738 -0.030 0.000 1.043 139 Q HN 0.270 nan 8.270 nan 0.000 0.505 140 E N 0.241 120.420 120.200 -0.034 0.000 2.160 140 E HA -0.143 4.208 4.350 0.001 0.000 0.195 140 E C 1.816 178.402 176.600 -0.023 0.000 0.991 140 E CA 1.337 57.719 56.400 -0.029 0.000 0.810 140 E CB -0.161 29.523 29.700 -0.028 0.000 0.742 140 E HN 0.479 nan 8.360 nan 0.000 0.466 141 G N 0.388 109.176 108.800 -0.020 0.000 2.939 141 G HA2 0.212 4.173 3.960 0.001 0.000 0.210 141 G HA3 0.212 4.173 3.960 0.001 0.000 0.210 141 G C 0.666 175.563 174.900 -0.005 0.000 1.160 141 G CA 0.350 45.442 45.100 -0.013 0.000 0.770 141 G HN 0.313 nan 8.290 nan 0.000 0.543 142 A N 0.063 122.879 122.820 -0.005 0.000 2.445 142 A HA 0.490 4.811 4.320 0.001 0.000 0.242 142 A C 0.423 178.011 177.584 0.007 0.000 1.075 142 A CA -0.281 51.762 52.037 0.009 0.000 0.777 142 A CB 0.277 19.283 19.000 0.011 0.000 1.013 142 A HN 0.347 nan 8.150 nan 0.000 0.493 143 Q N 1.085 120.904 119.800 0.031 0.000 2.311 143 Q HA 0.422 4.763 4.340 0.001 0.000 0.272 143 Q C 0.311 176.305 176.000 -0.010 0.000 1.012 143 Q CA 0.305 56.124 55.803 0.026 0.000 0.891 143 Q CB 0.523 29.304 28.738 0.071 0.000 1.201 143 Q HN 0.984 nan 8.270 nan 0.000 0.391 144 A N 5.807 128.597 122.820 -0.049 0.000 2.540 144 A HA 0.266 4.587 4.320 0.001 0.000 0.239 144 A C -2.119 175.355 177.584 -0.183 0.000 1.061 144 A CA -1.053 50.916 52.037 -0.113 0.000 0.758 144 A CB -0.329 18.607 19.000 -0.107 0.000 0.991 144 A HN 0.684 nan 8.150 nan 0.000 0.502 145 P HA 0.102 nan 4.420 nan 0.000 0.271 145 P C 0.397 177.431 177.300 -0.443 0.000 1.233 145 P CA 0.022 62.685 63.100 -0.729 0.000 0.764 145 P CB 0.782 31.720 31.700 -1.269 0.000 0.825 146 Q N 2.913 122.570 119.800 -0.238 0.000 2.096 146 Q HA -0.075 4.265 4.340 0.001 0.000 0.197 146 Q C -0.089 175.680 176.000 -0.384 0.000 0.964 146 Q CA 1.145 56.759 55.803 -0.315 0.000 0.838 146 Q CB 0.013 28.511 28.738 -0.399 0.000 0.906 146 Q HN 0.432 nan 8.270 nan 0.000 0.444 150 R N 1.292 121.637 120.500 -0.258 0.000 2.490 150 R HA 0.658 4.998 4.340 0.001 0.000 0.278 150 R C 0.226 176.272 176.300 -0.424 0.000 1.069 150 R CA 0.131 56.034 56.100 -0.330 0.000 1.080 150 R CB 0.936 31.050 30.300 -0.311 0.000 1.030 150 R HN 0.445 nan 8.270 nan 0.000 0.491 151 T N -1.432 113.030 114.554 -0.154 0.000 2.903 151 T HA 0.616 4.967 4.350 0.001 0.000 0.299 151 T C 0.290 175.025 174.700 0.058 0.000 1.093 151 T CA -0.795 61.283 62.100 -0.036 0.000 1.002 151 T CB 1.388 70.241 68.868 -0.024 0.000 1.127 151 T HN 0.343 nan 8.240 nan 0.000 0.488 152 I N 2.125 122.754 120.570 0.099 0.000 2.385 152 I HA 0.627 4.798 4.170 0.001 0.000 0.294 152 I C -0.030 176.119 176.117 0.053 0.000 0.988 152 I CA -0.486 60.871 61.300 0.096 0.000 1.265 152 I CB 1.511 39.571 38.000 0.100 0.000 1.388 152 I HN 0.909 nan 8.210 nan 0.000 0.480 153 K N 5.362 125.788 120.400 0.043 0.000 2.557 153 K HA 0.546 4.867 4.320 0.001 0.000 0.261 153 K C -1.188 175.426 176.600 0.024 0.000 0.932 153 K CA -0.982 55.322 56.287 0.028 0.000 0.829 153 K CB 0.679 33.192 32.500 0.022 0.000 1.358 153 K HN 0.537 nan 8.250 nan 0.000 0.430 154 L N 2.865 124.098 121.223 0.017 0.000 2.456 154 L HA 0.381 4.722 4.340 0.001 0.000 0.272 154 L C -1.369 175.508 176.870 0.012 0.000 1.189 154 L CA -1.703 53.145 54.840 0.013 0.000 0.846 154 L CB 0.275 42.339 42.059 0.009 0.000 1.111 154 L HN 0.681 nan 8.230 nan 0.000 0.475 155 P HA 0.125 nan 4.420 nan 0.000 0.269 155 P C -0.444 176.861 177.300 0.008 0.000 1.209 155 P CA -0.385 62.722 63.100 0.011 0.000 0.776 155 P CB 0.758 32.465 31.700 0.011 0.000 0.876 156 A N 0.000 122.825 122.820 0.008 0.000 2.254 156 A HA 0.000 4.321 4.320 0.001 0.000 0.244 156 A CA 0.000 52.041 52.037 0.006 0.000 0.836 156 A CB 0.000 19.003 19.000 0.005 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486