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 3etx_1_A DATA FIRST_RESID 5 DATA SEQUENCE ASLVGELQAA DAEYQNLANQ EEARFNEERA QADAARQALA QNEQVYNELS DATA SEQUENCE QRAQRLQAEA NTRFYKSQYQ ELASKYEDAL KKLEAEMEQQ KAVISDFEKI DATA SEQUENCE QALRAG 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.583 177.584 -0.001 0.000 1.274 5 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 5 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 6 S N 0.238 115.938 115.700 -0.001 0.000 2.825 6 S HA 0.186 4.656 4.470 -0.001 0.000 0.242 6 S C 0.909 175.508 174.600 -0.001 0.000 0.980 6 S CA 0.262 58.462 58.200 -0.001 0.000 1.107 6 S CB -0.371 62.829 63.200 0.000 0.000 1.172 6 S HN 1.298 nan 8.310 nan 0.000 0.483 7 L N 1.713 122.934 121.223 -0.002 0.000 2.189 7 L HA 0.012 4.352 4.340 -0.001 0.000 0.214 7 L C 1.743 178.611 176.870 -0.004 0.000 1.097 7 L CA 1.985 56.823 54.840 -0.003 0.000 0.764 7 L CB -0.490 41.566 42.059 -0.005 0.000 0.900 7 L HN 0.413 nan 8.230 nan 0.000 0.436 8 V N -0.332 119.580 119.914 -0.004 0.000 2.626 8 V HA -0.109 4.010 4.120 -0.001 0.000 0.252 8 V C 2.527 178.620 176.094 -0.002 0.000 1.067 8 V CA 1.439 63.736 62.300 -0.004 0.000 1.081 8 V CB -1.449 30.372 31.823 -0.003 0.000 0.686 8 V HN 0.614 nan 8.190 nan 0.000 0.468 9 G N 0.029 108.829 108.800 -0.000 0.000 2.404 9 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.214 9 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.214 9 G C 1.391 176.293 174.900 0.003 0.000 1.189 9 G CA 0.632 45.733 45.100 0.002 0.000 0.789 9 G HN 0.539 nan 8.290 nan 0.000 0.533 10 E N 0.193 120.394 120.200 0.002 0.000 2.171 10 E HA -0.109 4.240 4.350 -0.001 0.000 0.197 10 E C 2.469 179.070 176.600 0.002 0.000 0.997 10 E CA 0.610 57.012 56.400 0.003 0.000 0.810 10 E CB -0.194 29.507 29.700 0.002 0.000 0.738 10 E HN 0.369 nan 8.360 nan 0.000 0.467 11 L N 0.501 121.722 121.223 -0.002 0.000 2.072 11 L HA -0.188 4.152 4.340 -0.001 0.000 0.205 11 L C 2.410 179.277 176.870 -0.004 0.000 1.079 11 L CA 1.115 55.950 54.840 -0.008 0.000 0.752 11 L CB -0.205 41.845 42.059 -0.014 0.000 0.906 11 L HN 0.146 nan 8.230 nan 0.000 0.436 12 Q N -0.605 119.195 119.800 0.000 0.000 2.297 12 Q HA -0.108 4.232 4.340 -0.001 0.000 0.204 12 Q C 2.271 178.281 176.000 0.015 0.000 0.962 12 Q CA 1.087 56.893 55.803 0.006 0.000 0.879 12 Q CB -0.037 28.704 28.738 0.006 0.000 0.947 12 Q HN 0.533 nan 8.270 nan 0.000 0.462 13 A N 1.034 123.863 122.820 0.015 0.000 1.874 13 A HA -0.003 4.317 4.320 -0.001 0.000 0.214 13 A C 2.293 179.895 177.584 0.031 0.000 1.189 13 A CA 1.255 53.304 52.037 0.020 0.000 0.615 13 A CB -0.693 18.317 19.000 0.016 0.000 0.830 13 A HN 0.361 nan 8.150 nan 0.000 0.443 14 A N -0.064 122.772 122.820 0.027 0.000 1.978 14 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 14 A C 1.785 179.409 177.584 0.067 0.000 1.170 14 A CA 2.236 54.297 52.037 0.040 0.000 0.636 14 A CB -0.682 18.329 19.000 0.017 0.000 0.810 14 A HN 0.584 nan 8.150 nan 0.000 0.448 15 D N -0.538 119.890 120.400 0.046 0.000 2.123 15 D HA 0.035 4.675 4.640 -0.001 0.000 0.200 15 D C 2.070 178.442 176.300 0.120 0.000 0.976 15 D CA 1.410 55.452 54.000 0.069 0.000 0.831 15 D CB -0.186 40.629 40.800 0.025 0.000 0.974 15 D HN 0.324 nan 8.370 nan 0.000 0.469 16 A N 0.565 123.429 122.820 0.075 0.000 1.865 16 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 16 A C 2.114 179.741 177.584 0.071 0.000 1.191 16 A CA 1.921 53.996 52.037 0.063 0.000 0.623 16 A CB -0.851 18.173 19.000 0.040 0.000 0.826 16 A HN 0.342 nan 8.150 nan 0.000 0.444 17 E N -1.717 118.527 120.200 0.073 0.000 2.038 17 E HA -0.254 4.095 4.350 -0.001 0.000 0.195 17 E C 1.935 178.585 176.600 0.083 0.000 1.000 17 E CA 1.663 58.102 56.400 0.065 0.000 0.803 17 E CB -0.394 29.344 29.700 0.064 0.000 0.750 17 E HN 0.778 nan 8.360 nan 0.000 0.448 18 Y N 1.810 122.111 120.300 0.003 0.000 2.207 18 Y HA -0.288 4.262 4.550 -0.001 0.000 0.287 18 Y C 2.286 178.187 175.900 0.002 0.000 1.156 18 Y CA 1.614 59.715 58.100 0.002 0.000 1.182 18 Y CB 0.081 38.541 38.460 0.000 0.000 0.979 18 Y HN 0.003 nan 8.280 nan 0.000 0.521 19 Q N 0.238 120.098 119.800 0.100 0.000 2.046 19 Q HA -0.214 4.125 4.340 -0.001 0.000 0.200 19 Q C 2.091 178.048 176.000 -0.072 0.000 0.975 19 Q CA 1.450 57.259 55.803 0.010 0.000 0.836 19 Q CB -0.822 27.962 28.738 0.078 0.000 0.896 19 Q HN 0.573 nan 8.270 nan 0.000 0.428 20 N N 0.905 119.583 118.700 -0.035 0.000 2.039 20 N HA -0.149 4.591 4.740 -0.001 0.000 0.193 20 N C 1.925 177.394 175.510 -0.070 0.000 1.044 20 N CA 0.871 53.899 53.050 -0.037 0.000 0.847 20 N CB -0.132 38.349 38.487 -0.010 0.000 1.030 20 N HN 0.129 nan 8.380 nan 0.000 0.422 21 L N 1.559 122.731 121.223 -0.085 0.000 2.089 21 L HA -0.145 4.195 4.340 -0.001 0.000 0.213 21 L C 2.296 179.079 176.870 -0.145 0.000 1.079 21 L CA 2.022 56.804 54.840 -0.096 0.000 0.758 21 L CB -0.904 41.102 42.059 -0.089 0.000 0.891 21 L HN 0.247 nan 8.230 nan 0.000 0.433 22 A N -0.956 121.713 122.820 -0.251 0.000 1.930 22 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 22 A C 2.089 179.594 177.584 -0.132 0.000 1.175 22 A CA 1.611 53.492 52.037 -0.261 0.000 0.627 22 A CB -0.601 18.146 19.000 -0.421 0.000 0.815 22 A HN 0.598 nan 8.150 nan 0.000 0.443 23 N N -0.295 118.346 118.700 -0.098 0.000 2.216 23 N HA -0.107 4.632 4.740 -0.001 0.000 0.183 23 N C 1.789 177.287 175.510 -0.021 0.000 1.017 23 N CA 1.121 54.144 53.050 -0.045 0.000 0.861 23 N CB -0.274 38.195 38.487 -0.031 0.000 0.986 23 N HN 0.440 nan 8.380 nan 0.000 0.428 24 Q N 1.001 120.786 119.800 -0.025 0.000 2.079 24 Q HA -0.122 4.217 4.340 -0.001 0.000 0.200 24 Q C 1.869 177.876 176.000 0.012 0.000 0.974 24 Q CA 0.993 56.794 55.803 -0.004 0.000 0.840 24 Q CB -0.395 28.338 28.738 -0.008 0.000 0.898 24 Q HN 0.390 nan 8.270 nan 0.000 0.430 25 E N 1.349 121.548 120.200 -0.001 0.000 2.077 25 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 25 E C 1.830 178.472 176.600 0.070 0.000 0.989 25 E CA 1.297 57.711 56.400 0.023 0.000 0.800 25 E CB -0.042 29.647 29.700 -0.017 0.000 0.746 25 E HN 0.295 nan 8.360 nan 0.000 0.452 26 E N -0.619 119.607 120.200 0.043 0.000 2.106 26 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 26 E C 1.889 178.572 176.600 0.138 0.000 0.984 26 E CA 0.880 57.331 56.400 0.085 0.000 0.806 26 E CB -0.126 29.590 29.700 0.027 0.000 0.750 26 E HN 0.356 nan 8.360 nan 0.000 0.458 27 A N 1.348 124.217 122.820 0.081 0.000 1.873 27 A HA -0.201 4.119 4.320 -0.001 0.000 0.215 27 A C 2.147 179.777 177.584 0.077 0.000 1.186 27 A CA 1.715 53.792 52.037 0.067 0.000 0.616 27 A CB -0.451 18.569 19.000 0.035 0.000 0.823 27 A HN 0.099 nan 8.150 nan 0.000 0.442 28 R N -0.889 119.660 120.500 0.083 0.000 2.091 28 R HA -0.150 4.190 4.340 -0.001 0.000 0.238 28 R C 1.783 178.145 176.300 0.104 0.000 1.136 28 R CA 2.055 58.200 56.100 0.076 0.000 0.959 28 R CB -1.006 29.340 30.300 0.078 0.000 0.856 28 R HN 0.468 nan 8.270 nan 0.000 0.437 29 F N 1.044 121.028 119.950 0.058 0.000 2.095 29 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 29 F C 1.549 177.428 175.800 0.132 0.000 1.104 29 F CA 2.363 60.431 58.000 0.113 0.000 1.232 29 F CB -0.460 38.592 39.000 0.087 0.000 0.987 29 F HN 0.199 nan 8.300 nan 0.000 0.475 30 N N -0.465 118.307 118.700 0.120 0.000 2.166 30 N HA -0.215 4.524 4.740 -0.001 0.000 0.186 30 N C 1.719 177.165 175.510 -0.107 0.000 1.019 30 N CA 1.022 54.081 53.050 0.015 0.000 0.856 30 N CB -0.224 38.314 38.487 0.084 0.000 0.993 30 N HN 0.244 nan 8.380 nan 0.000 0.426 31 E N 1.591 121.749 120.200 -0.070 0.000 2.051 31 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 31 E C 1.649 178.155 176.600 -0.157 0.000 0.991 31 E CA 1.248 57.595 56.400 -0.089 0.000 0.799 31 E CB -0.096 29.579 29.700 -0.043 0.000 0.748 31 E HN 0.150 nan 8.360 nan 0.000 0.449 32 E N 0.095 120.199 120.200 -0.161 0.000 2.153 32 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 32 E C 2.034 178.343 176.600 -0.485 0.000 0.988 32 E CA 1.222 57.514 56.400 -0.180 0.000 0.811 32 E CB -0.138 29.541 29.700 -0.035 0.000 0.746 32 E HN 0.226 nan 8.360 nan 0.000 0.466 33 R N -0.608 119.481 120.500 -0.684 0.000 2.075 33 R HA 0.027 4.366 4.340 -0.001 0.000 0.226 33 R C 2.140 178.043 176.300 -0.661 0.000 1.114 33 R CA 1.070 56.457 56.100 -1.188 0.000 0.972 33 R CB -0.234 29.629 30.300 -0.729 0.000 0.869 33 R HN 0.181 nan 8.270 nan 0.000 0.437 34 A N 1.169 123.767 122.820 -0.371 0.000 1.865 34 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 34 A C 2.081 179.523 177.584 -0.237 0.000 1.191 34 A CA 1.696 53.592 52.037 -0.235 0.000 0.623 34 A CB -0.645 18.266 19.000 -0.149 0.000 0.826 34 A HN 0.513 nan 8.150 nan 0.000 0.444 35 Q N -0.792 118.866 119.800 -0.238 0.000 2.096 35 Q HA -0.118 4.222 4.340 -0.001 0.000 0.204 35 Q C 2.388 178.257 176.000 -0.218 0.000 0.982 35 Q CA 1.485 57.175 55.803 -0.188 0.000 0.850 35 Q CB -0.411 28.239 28.738 -0.148 0.000 0.901 35 Q HN 0.703 nan 8.270 nan 0.000 0.422 36 A N 1.180 123.784 122.820 -0.359 0.000 1.969 36 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 36 A C 1.554 178.993 177.584 -0.242 0.000 1.169 36 A CA 1.642 53.481 52.037 -0.330 0.000 0.635 36 A CB -0.280 18.352 19.000 -0.613 0.000 0.810 36 A HN 0.233 nan 8.150 nan 0.000 0.445 37 D N 0.065 120.304 120.400 -0.269 0.000 2.149 37 D HA 0.005 4.645 4.640 -0.001 0.000 0.201 37 D C 2.260 178.493 176.300 -0.112 0.000 0.972 37 D CA 1.348 55.248 54.000 -0.166 0.000 0.835 37 D CB -0.377 40.328 40.800 -0.159 0.000 0.966 37 D HN 0.408 nan 8.370 nan 0.000 0.476 38 A N 1.329 124.080 122.820 -0.116 0.000 1.877 38 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 38 A C 2.345 179.890 177.584 -0.065 0.000 1.186 38 A CA 2.268 54.258 52.037 -0.080 0.000 0.620 38 A CB -0.808 18.145 19.000 -0.078 0.000 0.822 38 A HN 0.226 nan 8.150 nan 0.000 0.443 39 A N -0.675 122.101 122.820 -0.074 0.000 1.978 39 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 39 A C 2.238 179.797 177.584 -0.042 0.000 1.170 39 A CA 1.759 53.764 52.037 -0.053 0.000 0.636 39 A CB -0.490 18.477 19.000 -0.055 0.000 0.810 39 A HN 0.540 nan 8.150 nan 0.000 0.448 40 R N -1.107 119.364 120.500 -0.050 0.000 2.115 40 R HA -0.115 4.224 4.340 -0.001 0.000 0.230 40 R C 2.239 178.523 176.300 -0.027 0.000 1.111 40 R CA 1.381 57.460 56.100 -0.034 0.000 0.976 40 R CB -0.089 30.189 30.300 -0.037 0.000 0.870 40 R HN 0.545 nan 8.270 nan 0.000 0.445 41 Q N -0.451 119.330 119.800 -0.031 0.000 2.062 41 Q HA 0.016 4.355 4.340 -0.001 0.000 0.196 41 Q C 2.102 178.091 176.000 -0.017 0.000 0.967 41 Q CA 1.385 57.174 55.803 -0.023 0.000 0.832 41 Q CB -0.338 28.384 28.738 -0.026 0.000 0.899 41 Q HN 0.310 nan 8.270 nan 0.000 0.442 42 A N 1.337 124.144 122.820 -0.021 0.000 1.908 42 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 42 A C 2.139 179.717 177.584 -0.010 0.000 1.181 42 A CA 1.556 53.585 52.037 -0.014 0.000 0.627 42 A CB -0.705 18.285 19.000 -0.018 0.000 0.818 42 A HN 0.326 nan 8.150 nan 0.000 0.445 43 L N -0.375 120.839 121.223 -0.015 0.000 2.083 43 L HA -0.012 4.327 4.340 -0.001 0.000 0.209 43 L C 2.573 179.437 176.870 -0.010 0.000 1.083 43 L CA 2.132 56.963 54.840 -0.015 0.000 0.752 43 L CB -0.761 41.286 42.059 -0.021 0.000 0.899 43 L HN 0.321 nan 8.230 nan 0.000 0.433 44 A N -1.205 121.610 122.820 -0.008 0.000 1.972 44 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 44 A C 2.221 179.809 177.584 0.006 0.000 1.169 44 A CA 1.636 53.672 52.037 -0.002 0.000 0.635 44 A CB -0.510 18.487 19.000 -0.004 0.000 0.810 44 A HN 0.558 nan 8.150 nan 0.000 0.446 45 Q N 0.332 120.136 119.800 0.007 0.000 1.990 45 Q HA -0.112 4.228 4.340 -0.001 0.000 0.200 45 Q C 1.842 177.859 176.000 0.028 0.000 0.980 45 Q CA 2.157 57.968 55.803 0.014 0.000 0.832 45 Q CB -0.387 28.357 28.738 0.011 0.000 0.897 45 Q HN 0.838 nan 8.270 nan 0.000 0.427 46 N N -0.268 118.450 118.700 0.030 0.000 2.289 46 N HA -0.191 4.549 4.740 -0.001 0.000 0.184 46 N C 1.440 176.995 175.510 0.074 0.000 1.016 46 N CA 0.698 53.781 53.050 0.055 0.000 0.872 46 N CB -0.058 38.454 38.487 0.041 0.000 0.973 46 N HN 0.195 nan 8.380 nan 0.000 0.433 47 E N 1.486 121.708 120.200 0.036 0.000 2.085 47 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 47 E C 2.151 178.795 176.600 0.073 0.000 0.994 47 E CA 1.453 57.871 56.400 0.031 0.000 0.801 47 E CB 0.036 29.739 29.700 0.005 0.000 0.743 47 E HN 0.520 nan 8.360 nan 0.000 0.453 48 Q N -0.789 119.044 119.800 0.055 0.000 2.062 48 Q HA -0.049 4.290 4.340 -0.001 0.000 0.196 48 Q C 2.170 178.203 176.000 0.056 0.000 0.967 48 Q CA 1.414 57.247 55.803 0.049 0.000 0.832 48 Q CB -0.370 28.384 28.738 0.027 0.000 0.899 48 Q HN 0.112 nan 8.270 nan 0.000 0.442 49 V N 0.780 120.729 119.914 0.059 0.000 2.287 49 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 49 V C 2.189 178.313 176.094 0.049 0.000 1.053 49 V CA 2.121 64.448 62.300 0.045 0.000 1.027 49 V CB -0.907 30.948 31.823 0.053 0.000 0.646 49 V HN 0.432 nan 8.190 nan 0.000 0.447 50 Y N 1.495 121.788 120.300 -0.013 0.000 2.193 50 Y HA -0.298 4.251 4.550 -0.001 0.000 0.285 50 Y C 2.391 178.272 175.900 -0.032 0.000 1.166 50 Y CA 2.123 60.214 58.100 -0.016 0.000 1.181 50 Y CB -0.298 38.157 38.460 -0.008 0.000 0.976 50 Y HN 0.327 nan 8.280 nan 0.000 0.520 51 N N 0.284 119.051 118.700 0.111 0.000 2.013 51 N HA -0.212 4.528 4.740 -0.001 0.000 0.195 51 N C 1.888 177.355 175.510 -0.073 0.000 1.051 51 N CA 2.073 55.147 53.050 0.039 0.000 0.851 51 N CB -0.522 37.995 38.487 0.050 0.000 1.044 51 N HN 0.624 nan 8.380 nan 0.000 0.422 52 E N 0.259 120.414 120.200 -0.075 0.000 2.051 52 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 52 E C 1.856 178.327 176.600 -0.216 0.000 0.991 52 E CA 0.963 57.294 56.400 -0.115 0.000 0.799 52 E CB -0.619 29.032 29.700 -0.081 0.000 0.748 52 E HN 0.165 nan 8.360 nan 0.000 0.449 53 L N 1.805 122.874 121.223 -0.258 0.000 2.042 53 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 53 L C 2.753 179.345 176.870 -0.462 0.000 1.076 53 L CA 1.842 56.424 54.840 -0.429 0.000 0.749 53 L CB -1.031 40.844 42.059 -0.306 0.000 0.893 53 L HN 0.184 nan 8.230 nan 0.000 0.432 54 S N -1.758 113.689 115.700 -0.423 0.000 2.402 54 S HA -0.206 4.264 4.470 -0.001 0.000 0.229 54 S C 2.001 176.462 174.600 -0.231 0.000 1.021 54 S CA 1.007 58.978 58.200 -0.381 0.000 0.974 54 S CB -0.005 62.938 63.200 -0.428 0.000 0.800 54 S HN 0.414 nan 8.310 nan 0.000 0.484 55 Q N 1.321 121.002 119.800 -0.197 0.000 2.049 55 Q HA 0.133 4.472 4.340 -0.001 0.000 0.198 55 Q C 2.218 178.125 176.000 -0.154 0.000 0.971 55 Q CA 1.432 57.156 55.803 -0.132 0.000 0.833 55 Q CB -0.369 28.311 28.738 -0.097 0.000 0.896 55 Q HN 0.560 nan 8.270 nan 0.000 0.434 56 R N -0.583 119.775 120.500 -0.237 0.000 2.080 56 R HA -0.138 4.202 4.340 -0.001 0.000 0.236 56 R C 2.018 178.171 176.300 -0.245 0.000 1.137 56 R CA 1.491 57.431 56.100 -0.266 0.000 0.943 56 R CB -0.435 29.599 30.300 -0.443 0.000 0.846 56 R HN 0.283 nan 8.270 nan 0.000 0.431 57 A N 0.666 123.288 122.820 -0.330 0.000 1.948 57 A HA -0.244 4.075 4.320 -0.001 0.000 0.220 57 A C 2.041 179.587 177.584 -0.062 0.000 1.177 57 A CA 1.687 53.625 52.037 -0.166 0.000 0.636 57 A CB -0.492 18.415 19.000 -0.155 0.000 0.815 57 A HN 0.545 nan 8.150 nan 0.000 0.449 58 Q N -1.365 118.391 119.800 -0.073 0.000 2.172 58 Q HA -0.108 4.231 4.340 -0.001 0.000 0.200 58 Q C 2.328 178.326 176.000 -0.003 0.000 0.964 58 Q CA 1.185 56.971 55.803 -0.028 0.000 0.855 58 Q CB -0.110 28.609 28.738 -0.032 0.000 0.918 58 Q HN 0.735 nan 8.270 nan 0.000 0.444 59 R N 0.885 121.378 120.500 -0.012 0.000 2.062 59 R HA -0.118 4.221 4.340 -0.001 0.000 0.231 59 R C 2.166 178.514 176.300 0.081 0.000 1.136 59 R CA 0.973 57.086 56.100 0.023 0.000 0.948 59 R CB -0.255 30.048 30.300 0.005 0.000 0.845 59 R HN 0.192 nan 8.270 nan 0.000 0.430 60 L N 0.650 121.921 121.223 0.081 0.000 1.990 60 L HA -0.245 4.095 4.340 -0.001 0.000 0.213 60 L C 2.666 179.663 176.870 0.212 0.000 1.072 60 L CA 1.667 56.605 54.840 0.163 0.000 0.755 60 L CB -0.457 41.643 42.059 0.068 0.000 0.889 60 L HN 0.313 nan 8.230 nan 0.000 0.432 61 Q N -0.532 119.338 119.800 0.117 0.000 2.436 61 Q HA -0.063 4.277 4.340 -0.001 0.000 0.209 61 Q C 1.750 177.794 176.000 0.073 0.000 0.965 61 Q CA 1.250 57.111 55.803 0.097 0.000 0.910 61 Q CB 0.080 28.855 28.738 0.061 0.000 0.980 61 Q HN 0.475 nan 8.270 nan 0.000 0.491 62 A N -0.338 122.523 122.820 0.069 0.000 1.901 62 A HA -0.008 4.312 4.320 -0.001 0.000 0.210 62 A C 1.802 179.402 177.584 0.026 0.000 1.208 62 A CA 0.840 52.900 52.037 0.037 0.000 0.644 62 A CB -0.168 18.848 19.000 0.027 0.000 0.863 62 A HN 0.416 nan 8.150 nan 0.000 0.454 63 E N 0.155 120.387 120.200 0.052 0.000 2.072 63 E HA -0.020 4.330 4.350 -0.001 0.000 0.190 63 E C 2.242 178.780 176.600 -0.105 0.000 0.982 63 E CA 0.696 57.086 56.400 -0.016 0.000 0.803 63 E CB -0.371 29.349 29.700 0.032 0.000 0.755 63 E HN 0.536 nan 8.360 nan 0.000 0.453 64 A N 2.430 125.245 122.820 -0.008 0.000 1.941 64 A HA -0.403 3.917 4.320 -0.001 0.000 0.233 64 A C 2.007 179.527 177.584 -0.106 0.000 1.649 64 A CA 2.362 54.380 52.037 -0.032 0.000 0.726 64 A CB -1.230 17.857 19.000 0.145 0.000 0.843 64 A HN 0.292 nan 8.150 nan 0.000 0.511 65 N N -1.007 117.653 118.700 -0.067 0.000 2.205 65 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 65 N C 1.456 176.889 175.510 -0.128 0.000 1.015 65 N CA 2.105 55.111 53.050 -0.074 0.000 0.862 65 N CB -0.143 38.314 38.487 -0.049 0.000 0.986 65 N HN 0.763 nan 8.380 nan 0.000 0.429 66 T N -2.375 112.075 114.554 -0.174 0.000 3.044 66 T HA 0.296 4.645 4.350 -0.001 0.000 0.260 66 T C 0.739 175.235 174.700 -0.340 0.000 1.019 66 T CA -0.561 61.402 62.100 -0.229 0.000 0.921 66 T CB 0.509 69.262 68.868 -0.191 0.000 1.053 66 T HN -0.141 nan 8.240 nan 0.000 0.533 67 R N 0.534 120.807 120.500 -0.379 0.000 2.641 67 R HA 0.419 4.759 4.340 -0.001 0.000 0.269 67 R C 0.625 176.681 176.300 -0.406 0.000 1.074 67 R CA -1.257 54.550 56.100 -0.488 0.000 1.133 67 R CB -0.161 29.610 30.300 -0.881 0.000 1.029 67 R HN 0.232 nan 8.270 nan 0.000 0.488 68 F N 0.588 120.302 119.950 -0.393 0.000 2.146 68 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 68 F C 0.864 176.374 175.800 -0.483 0.000 1.096 68 F CA 1.272 58.981 58.000 -0.485 0.000 1.275 68 F CB -0.013 38.549 39.000 -0.730 0.000 1.008 68 F HN 0.420 nan 8.300 nan 0.000 0.480 69 Y N 1.063 121.448 120.300 0.142 0.000 2.960 69 Y HA 0.150 4.700 4.550 -0.001 0.000 0.393 69 Y C 1.503 177.467 175.900 0.108 0.000 1.118 69 Y CA -1.043 57.144 58.100 0.145 0.000 1.850 69 Y CB -1.031 37.567 38.460 0.230 0.000 1.827 69 Y HN 0.014 nan 8.280 nan 0.000 0.463 70 K N 0.219 120.663 120.400 0.074 0.000 2.015 70 K HA -0.282 4.038 4.320 -0.001 0.000 0.220 70 K C 1.925 178.625 176.600 0.167 0.000 1.055 70 K CA 2.459 58.777 56.287 0.052 0.000 0.951 70 K CB -0.223 32.278 32.500 0.002 0.000 0.725 70 K HN 0.385 nan 8.250 nan 0.000 0.449 71 S N 0.862 116.653 115.700 0.151 0.000 2.378 71 S HA -0.243 4.226 4.470 -0.001 0.000 0.229 71 S C 1.974 176.668 174.600 0.157 0.000 1.052 71 S CA 2.012 60.294 58.200 0.136 0.000 1.084 71 S CB -0.470 62.798 63.200 0.115 0.000 0.950 71 S HN 0.401 nan 8.310 nan 0.000 0.440 72 Q N -0.400 119.524 119.800 0.205 0.000 2.170 72 Q HA -0.031 4.309 4.340 -0.001 0.000 0.203 72 Q C 1.815 177.916 176.000 0.168 0.000 0.976 72 Q CA 1.400 57.298 55.803 0.158 0.000 0.858 72 Q CB -0.428 28.404 28.738 0.157 0.000 0.907 72 Q HN 0.606 nan 8.270 nan 0.000 0.433 73 Y N 0.616 120.971 120.300 0.093 0.000 2.133 73 Y HA -0.185 4.364 4.550 -0.000 0.000 0.287 73 Y C 2.230 178.167 175.900 0.062 0.000 1.134 73 Y CA 1.465 59.614 58.100 0.082 0.000 1.133 73 Y CB -0.244 38.267 38.460 0.085 0.000 0.987 73 Y HN 0.166 nan 8.280 nan 0.000 0.502 74 Q N -0.290 119.642 119.800 0.220 0.000 2.181 74 Q HA -0.255 4.084 4.340 -0.001 0.000 0.205 74 Q C 2.190 178.237 176.000 0.078 0.000 0.980 74 Q CA 1.769 57.648 55.803 0.127 0.000 0.862 74 Q CB -0.151 28.647 28.738 0.100 0.000 0.905 74 Q HN 0.584 nan 8.270 nan 0.000 0.429 75 E N 0.472 120.712 120.200 0.067 0.000 2.046 75 E HA -0.198 4.151 4.350 -0.001 0.000 0.190 75 E C 1.934 178.529 176.600 -0.007 0.000 0.982 75 E CA 0.677 57.093 56.400 0.026 0.000 0.800 75 E CB 0.022 29.735 29.700 0.020 0.000 0.756 75 E HN 0.232 nan 8.360 nan 0.000 0.449 76 L N 0.929 122.138 121.223 -0.023 0.000 2.093 76 L HA 0.004 4.344 4.340 -0.001 0.000 0.208 76 L C 2.231 179.096 176.870 -0.008 0.000 1.085 76 L CA 1.999 56.791 54.840 -0.080 0.000 0.755 76 L CB -0.645 41.343 42.059 -0.119 0.000 0.904 76 L HN 0.188 nan 8.230 nan 0.000 0.435 77 A N -1.585 121.270 122.820 0.058 0.000 1.902 77 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 77 A C 2.531 180.170 177.584 0.091 0.000 1.181 77 A CA 1.889 53.995 52.037 0.114 0.000 0.623 77 A CB -1.057 18.002 19.000 0.099 0.000 0.818 77 A HN 0.508 nan 8.150 nan 0.000 0.443 78 S N -0.734 114.994 115.700 0.047 0.000 2.383 78 S HA -0.152 4.317 4.470 -0.001 0.000 0.227 78 S C 2.066 176.673 174.600 0.010 0.000 1.026 78 S CA 1.734 59.953 58.200 0.031 0.000 0.981 78 S CB -0.288 62.924 63.200 0.020 0.000 0.818 78 S HN 0.623 nan 8.310 nan 0.000 0.472 79 K N -0.944 119.434 120.400 -0.037 0.000 2.097 79 K HA -0.104 4.216 4.320 -0.001 0.000 0.205 79 K C 1.687 178.227 176.600 -0.099 0.000 1.050 79 K CA 1.379 57.605 56.287 -0.102 0.000 0.938 79 K CB -0.275 32.108 32.500 -0.194 0.000 0.718 79 K HN 0.396 nan 8.250 nan 0.000 0.442 80 Y N 1.122 121.399 120.300 -0.039 0.000 2.220 80 Y HA -0.122 4.428 4.550 -0.001 0.000 0.291 80 Y C 2.292 178.163 175.900 -0.049 0.000 1.129 80 Y CA 1.418 59.487 58.100 -0.052 0.000 1.161 80 Y CB -0.405 38.015 38.460 -0.067 0.000 0.997 80 Y HN 0.197 nan 8.280 nan 0.000 0.522 81 E N 0.598 120.875 120.200 0.129 0.000 2.097 81 E HA -0.195 4.154 4.350 -0.001 0.000 0.196 81 E C 1.563 178.196 176.600 0.055 0.000 1.000 81 E CA 1.972 58.413 56.400 0.067 0.000 0.804 81 E CB -0.283 29.448 29.700 0.051 0.000 0.740 81 E HN 0.399 nan 8.360 nan 0.000 0.454 82 D N -0.463 119.963 120.400 0.042 0.000 2.123 82 D HA -0.073 4.567 4.640 -0.001 0.000 0.200 82 D C 1.780 178.104 176.300 0.040 0.000 0.976 82 D CA 1.413 55.432 54.000 0.031 0.000 0.831 82 D CB -0.358 40.448 40.800 0.010 0.000 0.974 82 D HN 0.317 nan 8.370 nan 0.000 0.469 83 A N 0.908 123.754 122.820 0.043 0.000 1.933 83 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 83 A C 2.163 179.795 177.584 0.080 0.000 1.175 83 A CA 0.810 52.880 52.037 0.056 0.000 0.628 83 A CB -0.573 18.465 19.000 0.063 0.000 0.814 83 A HN 0.130 nan 8.150 nan 0.000 0.444 84 L N -0.080 121.189 121.223 0.076 0.000 2.046 84 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 84 L C 2.343 179.304 176.870 0.152 0.000 1.077 84 L CA 1.843 56.718 54.840 0.057 0.000 0.747 84 L CB -0.439 41.594 42.059 -0.044 0.000 0.896 84 L HN 0.247 nan 8.230 nan 0.000 0.432 85 K N -0.298 120.167 120.400 0.108 0.000 2.057 85 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 85 K C 2.062 178.716 176.600 0.090 0.000 1.049 85 K CA 1.316 57.664 56.287 0.102 0.000 0.931 85 K CB -0.264 32.276 32.500 0.066 0.000 0.714 85 K HN 0.389 nan 8.250 nan 0.000 0.440 86 K N 0.691 121.135 120.400 0.074 0.000 2.097 86 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 86 K C 2.177 178.820 176.600 0.071 0.000 1.049 86 K CA 0.859 57.181 56.287 0.059 0.000 0.933 86 K CB -0.201 32.325 32.500 0.044 0.000 0.717 86 K HN -0.012 nan 8.250 nan 0.000 0.442 87 L N 1.698 122.986 121.223 0.108 0.000 2.072 87 L HA -0.112 4.227 4.340 -0.001 0.000 0.205 87 L C 2.194 179.133 176.870 0.114 0.000 1.079 87 L CA 1.682 56.599 54.840 0.128 0.000 0.752 87 L CB -0.316 41.862 42.059 0.198 0.000 0.906 87 L HN 0.144 nan 8.230 nan 0.000 0.436 88 E N -0.706 119.584 120.200 0.150 0.000 2.160 88 E HA -0.253 4.097 4.350 -0.001 0.000 0.195 88 E C 2.008 178.611 176.600 0.004 0.000 0.991 88 E CA 1.099 57.526 56.400 0.045 0.000 0.810 88 E CB -0.058 29.703 29.700 0.101 0.000 0.742 88 E HN 0.636 nan 8.360 nan 0.000 0.466 89 A N 0.722 123.560 122.820 0.030 0.000 1.930 89 A HA -0.156 4.164 4.320 -0.001 0.000 0.215 89 A C 1.992 179.581 177.584 0.007 0.000 1.176 89 A CA 1.205 53.251 52.037 0.015 0.000 0.632 89 A CB -0.321 18.692 19.000 0.022 0.000 0.819 89 A HN 0.297 nan 8.150 nan 0.000 0.445 90 E N -0.688 119.521 120.200 0.015 0.000 2.106 90 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 90 E C 1.977 178.574 176.600 -0.004 0.000 0.984 90 E CA 1.079 57.484 56.400 0.009 0.000 0.806 90 E CB -0.146 29.566 29.700 0.020 0.000 0.750 90 E HN 0.644 nan 8.360 nan 0.000 0.458 91 M N 0.450 120.041 119.600 -0.014 0.000 2.175 91 M HA -0.138 4.341 4.480 -0.001 0.000 0.264 91 M C 1.929 178.205 176.300 -0.039 0.000 1.063 91 M CA 1.046 56.324 55.300 -0.038 0.000 1.119 91 M CB 0.135 32.685 32.600 -0.083 0.000 1.377 91 M HN -0.038 nan 8.290 nan 0.000 0.415 92 E N 0.109 120.288 120.200 -0.035 0.000 2.106 92 E HA -0.171 4.179 4.350 -0.001 0.000 0.192 92 E C 2.072 178.662 176.600 -0.016 0.000 0.984 92 E CA 0.990 57.373 56.400 -0.028 0.000 0.806 92 E CB -0.289 29.398 29.700 -0.022 0.000 0.750 92 E HN 0.513 nan 8.360 nan 0.000 0.458 93 Q N 0.656 120.449 119.800 -0.011 0.000 2.079 93 Q HA -0.109 4.231 4.340 -0.001 0.000 0.200 93 Q C 2.172 178.167 176.000 -0.009 0.000 0.974 93 Q CA 1.110 56.909 55.803 -0.007 0.000 0.840 93 Q CB -0.217 28.518 28.738 -0.005 0.000 0.898 93 Q HN 0.471 nan 8.270 nan 0.000 0.430 94 Q N 0.540 120.332 119.800 -0.013 0.000 2.020 94 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 94 Q C 2.072 178.064 176.000 -0.013 0.000 0.982 94 Q CA 1.259 57.052 55.803 -0.016 0.000 0.838 94 Q CB -0.140 28.586 28.738 -0.020 0.000 0.899 94 Q HN 0.304 nan 8.270 nan 0.000 0.423 95 K N 0.478 120.869 120.400 -0.015 0.000 2.113 95 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 95 K C 2.107 178.709 176.600 0.002 0.000 1.047 95 K CA 1.247 57.528 56.287 -0.010 0.000 0.928 95 K CB -0.229 32.260 32.500 -0.019 0.000 0.716 95 K HN 0.167 nan 8.250 nan 0.000 0.446 96 A N 1.067 123.888 122.820 0.001 0.000 1.873 96 A HA -0.098 4.222 4.320 -0.001 0.000 0.215 96 A C 2.408 180.005 177.584 0.021 0.000 1.186 96 A CA 1.174 53.217 52.037 0.010 0.000 0.616 96 A CB -0.652 18.351 19.000 0.005 0.000 0.823 96 A HN 0.076 nan 8.150 nan 0.000 0.442 97 V N 0.232 120.154 119.914 0.014 0.000 2.332 97 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 97 V C 2.426 178.549 176.094 0.049 0.000 1.055 97 V CA 2.124 64.436 62.300 0.020 0.000 1.038 97 V CB -0.538 31.278 31.823 -0.011 0.000 0.651 97 V HN 0.578 nan 8.190 nan 0.000 0.450 98 I N -0.635 119.956 120.570 0.035 0.000 2.142 98 I HA -0.247 3.922 4.170 -0.001 0.000 0.240 98 I C 2.727 178.917 176.117 0.122 0.000 1.078 98 I CA 1.925 63.265 61.300 0.066 0.000 1.343 98 I CB -0.486 37.533 38.000 0.032 0.000 1.046 98 I HN 0.329 nan 8.210 nan 0.000 0.405 99 S N 0.641 116.384 115.700 0.072 0.000 2.353 99 S HA -0.255 4.215 4.470 -0.001 0.000 0.222 99 S C 1.683 176.319 174.600 0.060 0.000 1.035 99 S CA 2.119 60.354 58.200 0.058 0.000 1.025 99 S CB -0.369 62.848 63.200 0.030 0.000 0.902 99 S HN 0.362 nan 8.310 nan 0.000 0.440 100 D N 0.004 120.441 120.400 0.062 0.000 2.190 100 D HA -0.087 4.552 4.640 -0.001 0.000 0.200 100 D C 1.440 177.783 176.300 0.070 0.000 0.992 100 D CA 1.099 55.130 54.000 0.053 0.000 0.854 100 D CB -0.343 40.489 40.800 0.053 0.000 0.936 100 D HN 0.547 nan 8.370 nan 0.000 0.462 101 F N 1.467 121.401 119.950 -0.027 0.000 2.149 101 F HA -0.023 4.503 4.527 -0.001 0.000 0.294 101 F C 2.025 177.820 175.800 -0.008 0.000 1.095 101 F CA 1.113 59.087 58.000 -0.043 0.000 1.276 101 F CB -0.081 38.868 39.000 -0.085 0.000 1.023 101 F HN -0.136 nan 8.300 nan 0.000 0.480 102 E N 0.649 120.820 120.200 -0.050 0.000 2.058 102 E HA -0.310 4.039 4.350 -0.001 0.000 0.194 102 E C 2.200 178.702 176.600 -0.163 0.000 0.997 102 E CA 1.663 57.988 56.400 -0.124 0.000 0.801 102 E CB -0.417 29.306 29.700 0.038 0.000 0.746 102 E HN 0.441 nan 8.360 nan 0.000 0.450 103 K N 1.181 121.527 120.400 -0.089 0.000 2.032 103 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 103 K C 2.164 178.703 176.600 -0.102 0.000 1.048 103 K CA 1.371 57.616 56.287 -0.070 0.000 0.927 103 K CB -0.173 32.307 32.500 -0.034 0.000 0.712 103 K HN 0.066 nan 8.250 nan 0.000 0.441 104 I N 0.948 121.436 120.570 -0.138 0.000 2.226 104 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 104 I C 2.871 178.906 176.117 -0.136 0.000 1.100 104 I CA 1.288 62.519 61.300 -0.116 0.000 1.374 104 I CB -0.327 37.622 38.000 -0.086 0.000 1.057 104 I HN 0.456 nan 8.210 nan 0.000 0.413 105 Q N 0.915 120.528 119.800 -0.313 0.000 2.050 105 Q HA -0.244 4.096 4.340 -0.001 0.000 0.202 105 Q C 2.332 178.266 176.000 -0.109 0.000 0.980 105 Q CA 2.056 57.743 55.803 -0.194 0.000 0.840 105 Q CB -0.068 28.423 28.738 -0.412 0.000 0.898 105 Q HN 0.553 nan 8.270 nan 0.000 0.424 106 A N 1.203 123.954 122.820 -0.115 0.000 1.834 106 A HA -0.234 4.086 4.320 -0.001 0.000 0.216 106 A C 2.017 179.567 177.584 -0.057 0.000 1.203 106 A CA 2.021 54.018 52.037 -0.067 0.000 0.621 106 A CB -1.143 17.824 19.000 -0.055 0.000 0.841 106 A HN 0.518 nan 8.150 nan 0.000 0.446 107 L N -1.757 119.434 121.223 -0.054 0.000 2.265 107 L HA 0.020 4.360 4.340 -0.001 0.000 0.215 107 L C 1.901 178.744 176.870 -0.046 0.000 1.117 107 L CA 1.937 56.752 54.840 -0.042 0.000 0.782 107 L CB -0.835 41.204 42.059 -0.032 0.000 0.914 107 L HN 0.245 nan 8.230 nan 0.000 0.441 108 R N -0.141 120.325 120.500 -0.057 0.000 2.346 108 R HA 0.210 4.550 4.340 -0.001 0.000 0.199 108 R C 1.240 177.484 176.300 -0.093 0.000 1.015 108 R CA 0.569 56.625 56.100 -0.073 0.000 1.058 108 R CB -0.069 30.178 30.300 -0.089 0.000 0.921 108 R HN 0.693 nan 8.270 nan 0.000 0.475 109 A N -1.055 121.721 122.820 -0.072 0.000 1.791 109 A HA 0.579 4.898 4.320 -0.001 0.000 0.177 109 A C 0.517 178.074 177.584 -0.044 0.000 1.851 109 A CA 0.521 52.519 52.037 -0.066 0.000 1.130 109 A CB 0.596 19.555 19.000 -0.068 0.000 0.958 109 A HN 0.318 nan 8.150 nan 0.000 0.637 110 G N 0.000 108.778 108.800 -0.037 0.000 5.446 110 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 110 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 110 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 110 G HN 0.000 nan 8.290 nan 0.000 0.925