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 1u84_1_A DATA FIRST_RESID 3 DATA SEQUENCE GQQLNRLLLE WIGAWDPFGL GKDAYDVEAA SVLQAVYETE DARTLAARIQ DATA SEQUENCE SIYEFAFDEP IPFPHCLKLA RRLLELKQAA S 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 3 G C 0.000 174.890 174.900 -0.016 0.000 0.946 3 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 4 Q N 0.016 119.806 119.800 -0.016 0.000 2.247 4 Q HA 0.053 4.393 4.340 -0.001 0.000 0.211 4 Q C 2.365 178.354 176.000 -0.018 0.000 0.861 4 Q CA 0.444 56.239 55.803 -0.014 0.000 0.949 4 Q CB 0.765 29.495 28.738 -0.014 0.000 1.115 4 Q HN 0.816 nan 8.270 nan 0.000 0.507 5 Q N 0.072 119.858 119.800 -0.023 0.000 2.030 5 Q HA -0.197 4.143 4.340 -0.001 0.000 0.204 5 Q C 1.834 177.795 176.000 -0.064 0.000 0.986 5 Q CA 1.289 57.071 55.803 -0.036 0.000 0.843 5 Q CB -0.659 28.061 28.738 -0.030 0.000 0.904 5 Q HN 0.272 nan 8.270 nan 0.000 0.420 6 L N 2.172 123.358 121.223 -0.061 0.000 2.012 6 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 6 L C 1.911 178.716 176.870 -0.108 0.000 1.073 6 L CA 2.072 56.852 54.840 -0.101 0.000 0.748 6 L CB -0.827 41.196 42.059 -0.059 0.000 0.891 6 L HN 0.169 nan 8.230 nan 0.000 0.431 7 N N -0.087 118.597 118.700 -0.028 0.000 2.120 7 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 7 N C 1.933 177.415 175.510 -0.046 0.000 1.024 7 N CA 1.430 54.478 53.050 -0.004 0.000 0.852 7 N CB -0.309 38.209 38.487 0.051 0.000 1.003 7 N HN 0.412 nan 8.380 nan 0.000 0.424 8 R N 0.125 120.596 120.500 -0.048 0.000 2.081 8 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 8 R C 1.991 178.238 176.300 -0.088 0.000 1.131 8 R CA 0.708 56.784 56.100 -0.041 0.000 0.960 8 R CB -0.442 29.845 30.300 -0.023 0.000 0.856 8 R HN 0.130 nan 8.270 nan 0.000 0.436 9 L N 1.108 122.224 121.223 -0.177 0.000 2.027 9 L HA -0.127 4.212 4.340 -0.001 0.000 0.206 9 L C 2.019 178.563 176.870 -0.544 0.000 1.074 9 L CA 1.567 56.197 54.840 -0.351 0.000 0.745 9 L CB -0.461 41.327 42.059 -0.451 0.000 0.898 9 L HN 0.121 nan 8.230 nan 0.000 0.433 10 L N -1.362 119.592 121.223 -0.448 0.000 2.012 10 L HA -0.283 4.056 4.340 -0.001 0.000 0.210 10 L C 2.515 179.325 176.870 -0.099 0.000 1.073 10 L CA 1.476 56.116 54.840 -0.333 0.000 0.748 10 L CB -0.661 41.267 42.059 -0.219 0.000 0.891 10 L HN 0.277 nan 8.230 nan 0.000 0.431 11 L N -0.608 120.588 121.223 -0.044 0.000 2.042 11 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 11 L C 2.574 179.503 176.870 0.099 0.000 1.076 11 L CA 1.364 56.231 54.840 0.046 0.000 0.749 11 L CB -0.547 41.542 42.059 0.051 0.000 0.893 11 L HN 0.290 nan 8.230 nan 0.000 0.432 12 E N -0.736 119.513 120.200 0.082 0.000 2.058 12 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 12 E C 2.059 178.841 176.600 0.303 0.000 0.997 12 E CA 1.608 58.111 56.400 0.172 0.000 0.801 12 E CB -0.195 29.602 29.700 0.162 0.000 0.746 12 E HN 0.451 nan 8.360 nan 0.000 0.450 13 W N 0.632 121.940 121.300 0.013 0.000 2.358 13 W HA -0.098 4.566 4.660 0.006 0.000 0.303 13 W C 2.057 178.572 176.519 -0.006 0.000 1.208 13 W CA 0.568 57.907 57.345 -0.010 0.000 1.274 13 W CB -0.800 28.627 29.460 -0.055 0.000 1.138 13 W HN 0.099 nan 8.180 nan 0.000 0.515 14 I N -0.343 120.365 120.570 0.229 0.000 2.202 14 I HA -0.146 4.024 4.170 -0.001 0.000 0.242 14 I C 2.709 178.947 176.117 0.202 0.000 1.091 14 I CA 1.645 63.033 61.300 0.147 0.000 1.368 14 I CB -1.219 36.858 38.000 0.128 0.000 1.058 14 I HN -0.025 nan 8.210 nan 0.000 0.410 15 G N 0.550 109.479 108.800 0.214 0.000 2.421 15 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.216 15 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.216 15 G C 1.844 176.850 174.900 0.177 0.000 1.171 15 G CA 0.815 46.057 45.100 0.237 0.000 0.775 15 G HN 0.486 nan 8.290 nan 0.000 0.543 16 A N -0.298 122.629 122.820 0.178 0.000 2.019 16 A HA -0.046 4.273 4.320 -0.001 0.000 0.219 16 A C 2.049 179.699 177.584 0.108 0.000 1.164 16 A CA 1.505 53.622 52.037 0.133 0.000 0.644 16 A CB -0.657 18.414 19.000 0.118 0.000 0.805 16 A HN 0.521 nan 8.150 nan 0.000 0.449 17 W N 1.131 122.353 121.300 -0.129 0.000 2.305 17 W HA -0.211 4.451 4.660 0.003 0.000 0.308 17 W C 0.305 176.677 176.519 -0.244 0.000 1.226 17 W CA 2.144 59.359 57.345 -0.216 0.000 1.253 17 W CB -0.390 28.899 29.460 -0.285 0.000 1.146 17 W HN 0.557 nan 8.180 nan 0.000 0.507 18 D N -0.869 119.355 120.400 -0.292 0.000 2.810 18 D HA -0.207 4.432 4.640 -0.001 0.000 0.224 18 D C -1.259 174.759 176.300 -0.471 0.000 1.222 18 D CA 1.181 55.000 54.000 -0.302 0.000 0.698 18 D CB -0.460 40.357 40.800 0.029 0.000 0.961 18 D HN 0.182 nan 8.370 nan 0.000 0.403 19 P HA -0.105 nan 4.420 nan 0.000 0.225 19 P C 0.972 177.682 177.300 -0.983 0.000 1.148 19 P CA 0.778 63.141 63.100 -1.228 0.000 0.779 19 P CB -0.065 30.503 31.700 -1.888 0.000 0.780 20 F N -0.867 118.949 119.950 -0.223 0.000 2.683 20 F HA 0.462 4.989 4.527 -0.000 0.000 0.306 20 F C 1.488 177.230 175.800 -0.098 0.000 1.102 20 F CA -0.348 57.535 58.000 -0.195 0.000 1.244 20 F CB -0.535 38.274 39.000 -0.318 0.000 1.029 20 F HN -0.053 nan 8.300 nan 0.000 0.545 21 G N 1.378 110.212 108.800 0.056 0.000 2.295 21 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.287 21 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.287 21 G C 0.631 175.580 174.900 0.081 0.000 1.055 21 G CA 0.511 45.641 45.100 0.051 0.000 0.922 21 G HN 0.477 nan 8.290 nan 0.000 0.503 22 L N -0.296 121.008 121.223 0.135 0.000 2.664 22 L HA 0.496 4.835 4.340 -0.001 0.000 0.233 22 L C 1.509 178.427 176.870 0.080 0.000 1.113 22 L CA 0.384 55.266 54.840 0.069 0.000 0.896 22 L CB 0.083 42.123 42.059 -0.032 0.000 1.163 22 L HN 1.200 nan 8.230 nan 0.000 0.497 23 G N 1.516 110.410 108.800 0.156 0.000 2.692 23 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.686 23 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.686 23 G C 0.452 175.510 174.900 0.263 0.000 1.243 23 G CA -0.030 45.163 45.100 0.155 0.000 0.782 23 G HN 0.330 nan 8.290 nan 0.000 0.625 24 K N -0.451 120.088 120.400 0.232 0.000 2.280 24 K HA -0.055 4.264 4.320 -0.001 0.000 0.202 24 K C 0.963 177.747 176.600 0.306 0.000 1.047 24 K CA 1.836 58.297 56.287 0.290 0.000 0.942 24 K CB 0.132 32.747 32.500 0.193 0.000 0.739 24 K HN 0.320 nan 8.250 nan 0.000 0.457 25 D N 0.995 121.514 120.400 0.197 0.000 2.340 25 D HA 0.079 4.719 4.640 -0.001 0.000 0.220 25 D C 1.316 177.675 176.300 0.099 0.000 1.039 25 D CA 0.549 54.635 54.000 0.142 0.000 0.866 25 D CB 0.510 41.363 40.800 0.089 0.000 0.913 25 D HN 0.414 nan 8.370 nan 0.000 0.523 26 A N -0.454 122.385 122.820 0.032 0.000 2.238 26 A HA -0.028 4.291 4.320 -0.001 0.000 0.208 26 A C 0.475 177.922 177.584 -0.227 0.000 1.177 26 A CA 0.321 52.248 52.037 -0.184 0.000 0.804 26 A CB -0.297 18.468 19.000 -0.392 0.000 0.823 26 A HN 0.201 nan 8.150 nan 0.000 0.482 27 Y N -0.855 119.560 120.300 0.191 0.000 2.706 27 Y HA 0.156 4.706 4.550 -0.000 0.000 0.255 27 Y C 0.832 176.815 175.900 0.139 0.000 1.163 27 Y CA -0.956 57.268 58.100 0.206 0.000 1.174 27 Y CB 0.284 38.930 38.460 0.312 0.000 1.200 27 Y HN 0.176 nan 8.280 nan 0.000 0.544 28 D N 0.110 120.635 120.400 0.208 0.000 2.149 28 D HA -0.159 4.481 4.640 -0.001 0.000 0.198 28 D C 2.176 178.548 176.300 0.120 0.000 0.990 28 D CA 1.310 55.401 54.000 0.152 0.000 0.839 28 D CB 0.005 40.865 40.800 0.100 0.000 0.948 28 D HN 0.206 nan 8.370 nan 0.000 0.460 29 V N 0.898 120.866 119.914 0.090 0.000 2.307 29 V HA -0.214 3.905 4.120 -0.001 0.000 0.245 29 V C 2.205 178.340 176.094 0.069 0.000 1.045 29 V CA 1.675 64.010 62.300 0.059 0.000 1.024 29 V CB -0.391 31.448 31.823 0.026 0.000 0.651 29 V HN 0.055 nan 8.190 nan 0.000 0.449 30 E N 0.673 120.917 120.200 0.072 0.000 2.106 30 E HA -0.088 4.262 4.350 -0.001 0.000 0.192 30 E C 2.230 178.917 176.600 0.145 0.000 0.984 30 E CA 1.347 57.766 56.400 0.032 0.000 0.806 30 E CB -0.678 28.901 29.700 -0.202 0.000 0.750 30 E HN 0.554 nan 8.360 nan 0.000 0.458 31 A N 1.149 124.092 122.820 0.204 0.000 1.908 31 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 31 A C 2.386 180.048 177.584 0.131 0.000 1.181 31 A CA 1.982 54.136 52.037 0.195 0.000 0.627 31 A CB -0.926 18.195 19.000 0.202 0.000 0.818 31 A HN 0.290 nan 8.150 nan 0.000 0.445 32 A N -0.657 122.228 122.820 0.108 0.000 1.902 32 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 32 A C 2.442 180.073 177.584 0.078 0.000 1.181 32 A CA 2.121 54.206 52.037 0.082 0.000 0.623 32 A CB -0.829 18.209 19.000 0.063 0.000 0.818 32 A HN 0.457 nan 8.150 nan 0.000 0.443 33 S N -0.612 115.136 115.700 0.080 0.000 2.383 33 S HA -0.098 4.372 4.470 -0.001 0.000 0.227 33 S C 1.855 176.507 174.600 0.086 0.000 1.026 33 S CA 1.344 59.587 58.200 0.073 0.000 0.981 33 S CB -0.328 62.912 63.200 0.067 0.000 0.818 33 S HN 0.344 nan 8.310 nan 0.000 0.472 34 V N 1.764 121.744 119.914 0.109 0.000 2.453 34 V HA -0.087 4.033 4.120 -0.001 0.000 0.247 34 V C 2.202 178.326 176.094 0.050 0.000 1.048 34 V CA 1.219 63.572 62.300 0.088 0.000 1.049 34 V CB -0.595 31.294 31.823 0.111 0.000 0.672 34 V HN 0.353 nan 8.190 nan 0.000 0.457 35 L N 0.325 121.589 121.223 0.068 0.000 2.012 35 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 35 L C 2.505 179.462 176.870 0.146 0.000 1.073 35 L CA 2.381 57.269 54.840 0.081 0.000 0.748 35 L CB -0.773 41.349 42.059 0.106 0.000 0.891 35 L HN 0.382 nan 8.230 nan 0.000 0.431 36 Q N -0.198 119.679 119.800 0.128 0.000 2.077 36 Q HA -0.202 4.138 4.340 -0.001 0.000 0.206 36 Q C 2.139 178.213 176.000 0.123 0.000 0.989 36 Q CA 2.438 58.322 55.803 0.136 0.000 0.853 36 Q CB -0.565 28.219 28.738 0.077 0.000 0.907 36 Q HN 0.611 nan 8.270 nan 0.000 0.418 37 A N -0.652 122.211 122.820 0.071 0.000 1.933 37 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 37 A C 2.296 179.883 177.584 0.004 0.000 1.175 37 A CA 1.477 53.538 52.037 0.041 0.000 0.628 37 A CB -0.827 18.191 19.000 0.030 0.000 0.814 37 A HN 0.282 nan 8.150 nan 0.000 0.444 38 V N -1.501 118.386 119.914 -0.044 0.000 2.380 38 V HA -0.298 3.822 4.120 -0.001 0.000 0.251 38 V C 2.155 178.101 176.094 -0.247 0.000 1.063 38 V CA 1.963 64.154 62.300 -0.182 0.000 1.055 38 V CB -1.004 30.641 31.823 -0.297 0.000 0.657 38 V HN 0.699 nan 8.190 nan 0.000 0.455 39 Y N -0.115 120.173 120.300 -0.020 0.000 2.529 39 Y HA 0.060 4.604 4.550 -0.011 0.000 0.290 39 Y C 2.148 178.040 175.900 -0.012 0.000 1.177 39 Y CA 0.461 58.550 58.100 -0.018 0.000 1.305 39 Y CB -0.087 38.361 38.460 -0.019 0.000 1.047 39 Y HN 0.389 nan 8.280 nan 0.000 0.522 40 E N -1.251 119.002 120.200 0.089 0.000 2.481 40 E HA 0.093 4.443 4.350 -0.001 0.000 0.198 40 E C 0.462 177.080 176.600 0.030 0.000 1.027 40 E CA 0.201 56.638 56.400 0.061 0.000 0.900 40 E CB 0.739 30.471 29.700 0.053 0.000 0.993 40 E HN 0.030 nan 8.360 nan 0.000 0.482 41 T N -0.693 113.865 114.554 0.006 0.000 2.821 41 T HA 0.170 4.519 4.350 -0.001 0.000 0.306 41 T C -0.879 173.805 174.700 -0.027 0.000 1.313 41 T CA -0.602 61.495 62.100 -0.005 0.000 1.012 41 T CB 1.477 70.342 68.868 -0.004 0.000 1.298 41 T HN -0.202 nan 8.240 nan 0.000 0.502 42 E N 1.115 121.303 120.200 -0.020 0.000 2.583 42 E HA 0.195 4.545 4.350 -0.001 0.000 0.213 42 E C -0.742 175.843 176.600 -0.026 0.000 0.989 42 E CA -0.062 56.320 56.400 -0.030 0.000 0.991 42 E CB 0.673 30.361 29.700 -0.020 0.000 1.040 42 E HN 0.576 nan 8.360 nan 0.000 0.481 43 D N 0.105 120.495 120.400 -0.017 0.000 2.303 43 D HA 0.375 5.015 4.640 -0.001 0.000 0.236 43 D C 0.972 177.266 176.300 -0.009 0.000 1.068 43 D CA -0.177 53.820 54.000 -0.005 0.000 0.830 43 D CB 1.466 42.273 40.800 0.011 0.000 1.109 43 D HN -0.059 nan 8.370 nan 0.000 0.496 44 A N 4.487 127.298 122.820 -0.015 0.000 1.908 44 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 44 A C 2.053 179.636 177.584 -0.002 0.000 1.181 44 A CA 1.251 53.267 52.037 -0.035 0.000 0.627 44 A CB -0.286 18.687 19.000 -0.044 0.000 0.818 44 A HN 0.696 nan 8.150 nan 0.000 0.445 45 R N -0.991 119.550 120.500 0.069 0.000 2.083 45 R HA -0.101 4.238 4.340 -0.001 0.000 0.237 45 R C 2.329 178.740 176.300 0.185 0.000 1.137 45 R CA 1.934 58.153 56.100 0.197 0.000 0.951 45 R CB -0.809 29.604 30.300 0.187 0.000 0.851 45 R HN 0.544 nan 8.270 nan 0.000 0.434 46 T N 1.597 116.208 114.554 0.096 0.000 2.708 46 T HA -0.137 4.212 4.350 -0.001 0.000 0.266 46 T C 1.691 176.424 174.700 0.055 0.000 1.037 46 T CA 1.187 63.333 62.100 0.076 0.000 1.146 46 T CB -0.244 68.650 68.868 0.043 0.000 0.865 46 T HN 0.078 nan 8.240 nan 0.000 0.435 47 L N 1.481 122.709 121.223 0.008 0.000 2.046 47 L HA 0.118 4.457 4.340 -0.001 0.000 0.208 47 L C 2.591 179.424 176.870 -0.063 0.000 1.077 47 L CA 1.825 56.645 54.840 -0.034 0.000 0.747 47 L CB -1.122 40.891 42.059 -0.076 0.000 0.896 47 L HN 0.223 nan 8.230 nan 0.000 0.432 48 A N -0.447 122.308 122.820 -0.108 0.000 1.902 48 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 48 A C 2.449 179.970 177.584 -0.106 0.000 1.181 48 A CA 1.843 53.718 52.037 -0.270 0.000 0.623 48 A CB -1.146 17.487 19.000 -0.612 0.000 0.818 48 A HN 0.577 nan 8.150 nan 0.000 0.443 49 A N -0.636 122.274 122.820 0.151 0.000 1.930 49 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 49 A C 2.222 179.903 177.584 0.161 0.000 1.175 49 A CA 1.333 53.533 52.037 0.272 0.000 0.627 49 A CB -0.402 18.771 19.000 0.289 0.000 0.815 49 A HN 0.398 nan 8.150 nan 0.000 0.443 50 R N -0.212 120.350 120.500 0.103 0.000 2.073 50 R HA -0.048 4.292 4.340 -0.001 0.000 0.234 50 R C 2.024 178.403 176.300 0.132 0.000 1.134 50 R CA 1.442 57.602 56.100 0.099 0.000 0.952 50 R CB -0.948 29.391 30.300 0.065 0.000 0.850 50 R HN 0.645 nan 8.270 nan 0.000 0.433 51 I N 1.053 121.673 120.570 0.083 0.000 2.151 51 I HA -0.354 3.815 4.170 -0.001 0.000 0.243 51 I C 2.872 179.147 176.117 0.263 0.000 1.080 51 I CA 1.526 62.899 61.300 0.122 0.000 1.339 51 I CB -0.383 37.534 38.000 -0.139 0.000 1.039 51 I HN 0.277 nan 8.210 nan 0.000 0.409 52 Q N 0.575 120.488 119.800 0.188 0.000 2.050 52 Q HA -0.206 4.134 4.340 -0.001 0.000 0.202 52 Q C 2.334 178.528 176.000 0.322 0.000 0.980 52 Q CA 2.289 58.251 55.803 0.266 0.000 0.840 52 Q CB 0.062 28.950 28.738 0.250 0.000 0.898 52 Q HN 0.447 nan 8.270 nan 0.000 0.424 53 S N 0.582 116.441 115.700 0.264 0.000 2.368 53 S HA -0.135 4.335 4.470 -0.001 0.000 0.225 53 S C 1.883 176.658 174.600 0.292 0.000 1.030 53 S CA 1.215 59.563 58.200 0.246 0.000 0.999 53 S CB -0.270 63.034 63.200 0.174 0.000 0.844 53 S HN 0.363 nan 8.310 nan 0.000 0.459 54 I N 0.006 120.756 120.570 0.301 0.000 2.163 54 I HA -0.242 3.927 4.170 -0.001 0.000 0.243 54 I C 2.047 178.376 176.117 0.353 0.000 1.085 54 I CA 1.569 63.044 61.300 0.292 0.000 1.347 54 I CB -0.322 37.842 38.000 0.274 0.000 1.044 54 I HN 0.265 nan 8.210 nan 0.000 0.408 55 Y N 0.198 120.725 120.300 0.379 0.000 2.337 55 Y HA -0.140 4.409 4.550 -0.002 0.000 0.293 55 Y C 2.548 178.748 175.900 0.501 0.000 1.123 55 Y CA 1.078 59.501 58.100 0.539 0.000 1.201 55 Y CB -0.259 38.558 38.460 0.594 0.000 1.011 55 Y HN 0.186 nan 8.280 nan 0.000 0.545 56 E N -0.244 120.261 120.200 0.508 0.000 2.072 56 E HA -0.240 4.110 4.350 -0.001 0.000 0.191 56 E C 1.962 178.720 176.600 0.264 0.000 0.985 56 E CA 1.129 57.747 56.400 0.363 0.000 0.801 56 E CB -0.327 29.549 29.700 0.295 0.000 0.750 56 E HN 0.405 nan 8.360 nan 0.000 0.452 57 F N 1.167 121.200 119.950 0.138 0.000 2.102 57 F HA -0.142 4.385 4.527 -0.001 0.000 0.298 57 F C 2.022 177.804 175.800 -0.030 0.000 1.105 57 F CA 1.720 59.748 58.000 0.048 0.000 1.239 57 F CB -0.561 38.455 39.000 0.026 0.000 0.991 57 F HN 0.074 nan 8.300 nan 0.000 0.474 58 A N -0.854 121.891 122.820 -0.124 0.000 1.930 58 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 58 A C 1.593 178.719 177.584 -0.763 0.000 1.175 58 A CA 1.718 53.432 52.037 -0.538 0.000 0.627 58 A CB -1.030 17.591 19.000 -0.631 0.000 0.815 58 A HN 0.449 nan 8.150 nan 0.000 0.443 59 F N -1.048 118.864 119.950 -0.062 0.000 2.746 59 F HA 0.215 4.741 4.527 -0.002 0.000 0.320 59 F C -0.155 175.551 175.800 -0.157 0.000 1.097 59 F CA -0.478 57.446 58.000 -0.127 0.000 1.195 59 F CB 0.546 39.462 39.000 -0.140 0.000 1.056 59 F HN 0.081 nan 8.300 nan 0.000 0.562 60 D N 2.077 122.488 120.400 0.019 0.000 2.699 60 D HA -0.217 4.422 4.640 -0.001 0.000 0.239 60 D C -0.211 176.115 176.300 0.044 0.000 1.136 60 D CA 0.961 54.964 54.000 0.005 0.000 0.668 60 D CB -0.983 39.782 40.800 -0.058 0.000 1.060 60 D HN 0.462 nan 8.370 nan 0.000 0.429 61 E N -0.247 120.028 120.200 0.124 0.000 2.343 61 E HA 0.238 4.587 4.350 -0.001 0.000 0.286 61 E C -2.670 174.087 176.600 0.262 0.000 0.915 61 E CA -1.425 55.058 56.400 0.139 0.000 0.784 61 E CB 2.702 32.421 29.700 0.032 0.000 1.251 61 E HN -0.139 nan 8.360 nan 0.000 0.407 62 P HA 0.268 nan 4.420 nan 0.000 0.292 62 P C -0.320 177.120 177.300 0.233 0.000 1.326 62 P CA -0.201 63.040 63.100 0.235 0.000 0.787 62 P CB 0.569 32.375 31.700 0.177 0.000 0.903 63 I N 6.076 126.802 120.570 0.259 0.000 2.556 63 I HA 0.111 4.281 4.170 -0.001 0.000 0.284 63 I C -1.780 174.432 176.117 0.159 0.000 1.114 63 I CA -2.140 59.252 61.300 0.152 0.000 1.418 63 I CB 0.157 38.209 38.000 0.086 0.000 1.394 63 I HN 0.122 nan 8.210 nan 0.000 0.552 64 P HA -0.119 nan 4.420 nan 0.000 0.261 64 P C 0.434 177.857 177.300 0.205 0.000 1.173 64 P CA 0.283 63.473 63.100 0.149 0.000 0.760 64 P CB 0.329 32.084 31.700 0.092 0.000 0.783 65 F N 7.349 127.359 119.950 0.100 0.000 2.087 65 F HA -0.189 4.338 4.527 -0.001 0.000 0.299 65 F C -0.800 175.052 175.800 0.087 0.000 1.100 65 F CA 2.194 60.248 58.000 0.090 0.000 1.226 65 F CB -1.613 37.425 39.000 0.064 0.000 0.983 65 F HN 0.422 nan 8.300 nan 0.000 0.479 66 P HA -0.168 nan 4.420 nan 0.000 0.220 66 P C 1.062 178.379 177.300 0.029 0.000 1.148 66 P CA 1.818 64.975 63.100 0.095 0.000 0.803 66 P CB -0.181 31.605 31.700 0.142 0.000 0.782 67 H N -0.991 118.077 119.070 -0.004 0.000 2.321 67 H HA -0.113 4.443 4.556 0.000 0.000 0.300 67 H C 1.763 177.134 175.328 0.072 0.000 1.087 67 H CA 1.701 57.781 56.048 0.052 0.000 1.319 67 H CB -0.866 28.924 29.762 0.046 0.000 1.379 67 H HN 0.022 nan 8.280 nan 0.000 0.501 68 C N -0.052 119.262 119.300 0.023 0.000 2.401 68 C HA -0.141 4.318 4.460 -0.001 0.000 0.276 68 C C 2.836 177.549 174.990 -0.461 0.000 1.233 68 C CA 1.026 59.887 59.018 -0.263 0.000 1.753 68 C CB -1.251 26.313 27.740 -0.292 0.000 2.029 68 C HN 0.575 nan 8.230 nan 0.000 0.478 69 L N 1.227 122.149 121.223 -0.502 0.000 2.083 69 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 69 L C 2.425 179.129 176.870 -0.276 0.000 1.083 69 L CA 1.835 56.428 54.840 -0.411 0.000 0.752 69 L CB -0.680 41.185 42.059 -0.323 0.000 0.899 69 L HN 0.280 nan 8.230 nan 0.000 0.433 70 K N -0.986 119.266 120.400 -0.246 0.000 2.063 70 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 70 K C 2.018 178.434 176.600 -0.307 0.000 1.048 70 K CA 1.702 57.854 56.287 -0.225 0.000 0.928 70 K CB -0.475 31.909 32.500 -0.194 0.000 0.713 70 K HN 0.247 nan 8.250 nan 0.000 0.442 71 L N 1.084 122.023 121.223 -0.474 0.000 2.017 71 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 71 L C 2.207 178.819 176.870 -0.431 0.000 1.073 71 L CA 1.950 56.409 54.840 -0.635 0.000 0.745 71 L CB -0.732 40.531 42.059 -1.326 0.000 0.894 71 L HN 0.135 nan 8.230 nan 0.000 0.432 72 A N -0.316 122.266 122.820 -0.396 0.000 1.883 72 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 72 A C 2.422 179.899 177.584 -0.178 0.000 1.186 72 A CA 2.052 53.929 52.037 -0.266 0.000 0.624 72 A CB -0.630 18.225 19.000 -0.242 0.000 0.822 72 A HN 0.536 nan 8.150 nan 0.000 0.444 73 R N -1.134 119.266 120.500 -0.166 0.000 2.091 73 R HA -0.110 4.230 4.340 -0.001 0.000 0.238 73 R C 2.381 178.634 176.300 -0.078 0.000 1.136 73 R CA 1.366 57.402 56.100 -0.106 0.000 0.959 73 R CB -0.276 29.966 30.300 -0.097 0.000 0.856 73 R HN 0.337 nan 8.270 nan 0.000 0.437 74 R N 0.801 121.241 120.500 -0.101 0.000 2.081 74 R HA -0.066 4.274 4.340 -0.001 0.000 0.235 74 R C 2.306 178.690 176.300 0.140 0.000 1.131 74 R CA 1.174 57.257 56.100 -0.029 0.000 0.960 74 R CB -0.842 29.371 30.300 -0.146 0.000 0.856 74 R HN 0.298 nan 8.270 nan 0.000 0.436 75 L N 0.296 121.548 121.223 0.049 0.000 2.056 75 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 75 L C 2.418 179.263 176.870 -0.042 0.000 1.078 75 L CA 1.016 55.878 54.840 0.037 0.000 0.749 75 L CB -0.467 41.547 42.059 -0.075 0.000 0.901 75 L HN 0.085 nan 8.230 nan 0.000 0.433 76 L N -0.564 120.621 121.223 -0.063 0.000 2.156 76 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 76 L C 2.470 179.315 176.870 -0.043 0.000 1.095 76 L CA 0.949 55.743 54.840 -0.077 0.000 0.770 76 L CB -0.385 41.629 42.059 -0.075 0.000 0.914 76 L HN 0.272 nan 8.230 nan 0.000 0.439 77 E N 0.031 120.230 120.200 -0.002 0.000 2.085 77 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 77 E C 2.064 178.685 176.600 0.035 0.000 0.994 77 E CA 1.257 57.671 56.400 0.024 0.000 0.801 77 E CB -0.137 29.592 29.700 0.048 0.000 0.743 77 E HN 0.237 nan 8.360 nan 0.000 0.453 78 L N 1.743 123.004 121.223 0.064 0.000 2.027 78 L HA -0.178 4.162 4.340 -0.001 0.000 0.206 78 L C 2.192 178.997 176.870 -0.107 0.000 1.074 78 L CA 1.883 56.701 54.840 -0.037 0.000 0.745 78 L CB -0.394 41.508 42.059 -0.261 0.000 0.898 78 L HN -0.081 nan 8.230 nan 0.000 0.433 79 K N -0.815 119.506 120.400 -0.132 0.000 2.074 79 K HA -0.263 4.056 4.320 -0.001 0.000 0.209 79 K C 2.082 178.630 176.600 -0.086 0.000 1.048 79 K CA 2.180 58.379 56.287 -0.147 0.000 0.926 79 K CB -0.131 32.245 32.500 -0.207 0.000 0.713 79 K HN 0.532 nan 8.250 nan 0.000 0.444 80 Q N -0.431 119.332 119.800 -0.061 0.000 2.079 80 Q HA -0.060 4.280 4.340 -0.001 0.000 0.200 80 Q C 2.058 178.044 176.000 -0.024 0.000 0.974 80 Q CA 1.360 57.141 55.803 -0.036 0.000 0.840 80 Q CB -0.095 28.627 28.738 -0.027 0.000 0.898 80 Q HN 0.422 nan 8.270 nan 0.000 0.430 81 A N 0.707 123.515 122.820 -0.020 0.000 2.019 81 A HA -0.071 4.249 4.320 -0.001 0.000 0.219 81 A C 2.059 179.632 177.584 -0.018 0.000 1.164 81 A CA 1.576 53.608 52.037 -0.010 0.000 0.644 81 A CB -0.436 18.568 19.000 0.006 0.000 0.805 81 A HN 0.369 nan 8.150 nan 0.000 0.449 82 A N -1.823 120.978 122.820 -0.033 0.000 2.267 82 A HA 0.504 4.824 4.320 -0.001 0.000 0.213 82 A C 1.090 178.664 177.584 -0.017 0.000 1.192 82 A CA 0.939 52.958 52.037 -0.030 0.000 0.851 82 A CB -0.139 18.831 19.000 -0.050 0.000 0.881 82 A HN 0.558 nan 8.150 nan 0.000 0.494 83 S N 0.000 115.691 115.700 -0.015 0.000 0.000 83 S HA 0.000 4.469 4.470 -0.001 0.000 0.000 83 S CA 0.000 58.198 58.200 -0.004 0.000 0.000 83 S CB 0.000 63.203 63.200 0.005 0.000 0.000 83 S HN 0.000 nan 8.310 nan 0.000 0.000