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 3ge3_1_E DATA FIRST_RESID 2 DATA SEQUENCE STLADQALHN NNVGPIIRAG DLVEPVIETA EIDNPGKEIT VEDRRAYVRI DATA SEQUENCE AAEGELILTR KTLEEQLGRP FNMQELEINL ASFAGQIQAD EDQIRFYFDK DATA SEQUENCE TM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.007 0.000 1.055 2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 T N 1.274 115.829 114.554 0.002 0.000 2.708 3 T HA -0.077 4.275 4.350 0.005 0.000 0.266 3 T C 1.810 176.515 174.700 0.008 0.000 1.037 3 T CA 1.896 63.995 62.100 -0.001 0.000 1.146 3 T CB -0.599 68.266 68.868 -0.004 0.000 0.865 3 T HN 0.588 nan 8.240 nan 0.000 0.435 4 L N 1.259 122.488 121.223 0.011 0.000 2.046 4 L HA 0.060 4.402 4.340 0.005 0.000 0.208 4 L C 2.560 179.444 176.870 0.024 0.000 1.077 4 L CA 1.907 56.756 54.840 0.015 0.000 0.747 4 L CB -0.857 41.209 42.059 0.012 0.000 0.896 4 L HN 0.223 nan 8.230 nan 0.000 0.432 5 A N -1.167 121.668 122.820 0.025 0.000 1.929 5 A HA -0.157 4.166 4.320 0.005 0.000 0.216 5 A C 1.992 179.611 177.584 0.059 0.000 1.176 5 A CA 1.554 53.610 52.037 0.032 0.000 0.628 5 A CB -0.683 18.331 19.000 0.024 0.000 0.816 5 A HN 0.507 nan 8.150 nan 0.000 0.444 6 D N -0.260 120.179 120.400 0.066 0.000 2.117 6 D HA -0.143 4.500 4.640 0.005 0.000 0.197 6 D C 2.178 178.573 176.300 0.159 0.000 0.987 6 D CA 1.445 55.520 54.000 0.126 0.000 0.829 6 D CB -0.338 40.477 40.800 0.024 0.000 0.961 6 D HN 0.603 nan 8.370 nan 0.000 0.460 7 Q N 0.231 120.076 119.800 0.074 0.000 2.119 7 Q HA -0.035 4.308 4.340 0.005 0.000 0.201 7 Q C 2.186 178.234 176.000 0.080 0.000 0.972 7 Q CA 1.324 57.168 55.803 0.069 0.000 0.847 7 Q CB -0.066 28.693 28.738 0.035 0.000 0.903 7 Q HN 0.200 nan 8.270 nan 0.000 0.433 8 A N 0.636 123.493 122.820 0.061 0.000 1.933 8 A HA -0.162 4.161 4.320 0.005 0.000 0.218 8 A C 1.994 179.599 177.584 0.036 0.000 1.175 8 A CA 1.127 53.191 52.037 0.044 0.000 0.628 8 A CB -0.462 18.556 19.000 0.030 0.000 0.814 8 A HN 0.354 nan 8.150 nan 0.000 0.444 9 L N -0.996 120.250 121.223 0.037 0.000 2.131 9 L HA 0.051 4.394 4.340 0.005 0.000 0.206 9 L C 0.716 177.506 176.870 -0.133 0.000 1.087 9 L CA 1.402 56.212 54.840 -0.051 0.000 0.767 9 L CB -0.569 41.446 42.059 -0.075 0.000 0.917 9 L HN 0.458 nan 8.230 nan 0.000 0.441 10 H N 1.574 120.629 119.070 -0.025 0.000 2.799 10 H HA 0.268 4.827 4.556 0.005 0.000 0.225 10 H C -0.272 175.050 175.328 -0.011 0.000 1.904 10 H CA -0.213 55.817 56.048 -0.030 0.000 1.344 10 H CB -0.787 28.962 29.762 -0.022 0.000 1.744 10 H HN 0.449 nan 8.280 nan 0.000 0.542 11 N N -0.040 118.677 118.700 0.028 0.000 2.381 11 N HA 0.149 4.892 4.740 0.005 0.000 0.294 11 N C -0.566 174.989 175.510 0.074 0.000 1.216 11 N CA -0.859 52.230 53.050 0.066 0.000 0.803 11 N CB 1.563 40.098 38.487 0.081 0.000 1.372 11 N HN 0.238 nan 8.380 nan 0.000 0.500 12 N N -0.439 118.359 118.700 0.164 0.000 2.416 12 N HA 0.154 4.897 4.740 0.005 0.000 0.267 12 N C -1.284 174.454 175.510 0.380 0.000 1.294 12 N CA -0.446 52.803 53.050 0.331 0.000 0.891 12 N CB 0.147 38.778 38.487 0.241 0.000 1.238 12 N HN 0.520 nan 8.380 nan 0.000 0.508 13 N N 0.875 119.754 118.700 0.298 0.000 2.497 13 N HA 0.299 5.042 4.740 0.005 0.000 0.271 13 N C -0.656 174.861 175.510 0.011 0.000 1.142 13 N CA -0.366 52.765 53.050 0.135 0.000 0.965 13 N CB 1.203 39.745 38.487 0.091 0.000 1.077 13 N HN -0.027 nan 8.380 nan 0.000 0.462 14 V N -0.838 119.009 119.914 -0.111 0.000 2.962 14 V HA 1.047 5.170 4.120 0.005 0.000 0.313 14 V C 0.313 176.298 176.094 -0.182 0.000 1.099 14 V CA -0.586 61.566 62.300 -0.248 0.000 0.971 14 V CB 1.370 32.980 31.823 -0.355 0.000 1.028 14 V HN 0.833 nan 8.190 nan 0.000 0.430 15 G N 2.122 110.717 108.800 -0.341 0.000 2.368 15 G HA2 0.395 4.358 3.960 0.005 0.000 0.302 15 G HA3 0.395 4.358 3.960 0.005 0.000 0.302 15 G C -3.598 170.766 174.900 -0.893 0.000 1.329 15 G CA -0.156 44.554 45.100 -0.649 0.000 0.935 15 G HN 0.830 nan 8.290 nan 0.000 0.590 16 P HA 0.521 nan 4.420 nan 0.000 0.282 16 P C -0.440 176.746 177.300 -0.191 0.000 1.249 16 P CA -0.396 62.386 63.100 -0.531 0.000 0.806 16 P CB 1.323 32.850 31.700 -0.288 0.000 0.984 17 I N 4.006 124.526 120.570 -0.084 0.000 2.307 17 I HA 0.302 4.475 4.170 0.005 0.000 0.289 17 I C 0.454 176.586 176.117 0.025 0.000 1.021 17 I CA -0.754 60.529 61.300 -0.029 0.000 1.224 17 I CB 0.454 38.381 38.000 -0.122 0.000 1.376 17 I HN 0.193 nan 8.210 nan 0.000 0.470 18 I N 6.498 127.107 120.570 0.066 0.000 2.336 18 I HA 0.319 4.492 4.170 0.005 0.000 0.292 18 I C 0.824 177.006 176.117 0.108 0.000 0.991 18 I CA -0.591 60.754 61.300 0.075 0.000 1.227 18 I CB 1.263 39.297 38.000 0.055 0.000 1.366 18 I HN 0.619 nan 8.210 nan 0.000 0.466 19 R N 4.913 125.470 120.500 0.096 0.000 2.679 19 R HA 0.578 4.921 4.340 0.005 0.000 0.269 19 R C -0.015 176.334 176.300 0.081 0.000 1.076 19 R CA -0.577 55.588 56.100 0.108 0.000 1.160 19 R CB 0.471 30.821 30.300 0.083 0.000 1.054 19 R HN 0.599 nan 8.270 nan 0.000 0.507 20 A N 1.298 124.163 122.820 0.074 0.000 2.566 20 A HA 0.433 4.756 4.320 0.005 0.000 0.245 20 A C 0.694 178.300 177.584 0.036 0.000 1.056 20 A CA 0.911 52.973 52.037 0.042 0.000 0.757 20 A CB -0.561 18.457 19.000 0.030 0.000 0.979 20 A HN 1.088 nan 8.150 nan 0.000 0.508 21 G N 1.354 110.170 108.800 0.027 0.000 2.351 21 G HA2 0.316 4.279 3.960 0.005 0.000 0.279 21 G HA3 0.316 4.279 3.960 0.005 0.000 0.279 21 G C -0.164 174.747 174.900 0.018 0.000 1.297 21 G CA 0.229 45.344 45.100 0.025 0.000 0.886 21 G HN 0.786 nan 8.290 nan 0.000 0.493 22 D N -0.132 120.280 120.400 0.019 0.000 2.363 22 D HA 0.038 4.681 4.640 0.005 0.000 0.226 22 D C 1.792 178.089 176.300 -0.004 0.000 1.020 22 D CA 0.156 54.161 54.000 0.008 0.000 0.892 22 D CB 0.375 41.183 40.800 0.013 0.000 0.900 22 D HN 0.164 nan 8.370 nan 0.000 0.531 23 L N 0.553 121.779 121.223 0.005 0.000 2.554 23 L HA 0.110 4.453 4.340 0.005 0.000 0.225 23 L C 2.177 179.038 176.870 -0.015 0.000 1.104 23 L CA 0.230 55.060 54.840 -0.015 0.000 0.866 23 L CB 0.106 42.173 42.059 0.013 0.000 1.047 23 L HN -0.050 nan 8.230 nan 0.000 0.468 24 V N 0.120 120.033 119.914 -0.001 0.000 2.233 24 V HA -0.247 3.875 4.120 0.005 0.000 0.247 24 V C 2.536 178.623 176.094 -0.012 0.000 1.050 24 V CA 1.625 63.926 62.300 0.001 0.000 1.010 24 V CB -0.234 31.593 31.823 0.005 0.000 0.637 24 V HN 0.381 nan 8.190 nan 0.000 0.444 25 E N -0.498 119.691 120.200 -0.018 0.000 2.072 25 E HA -0.137 4.215 4.350 0.005 0.000 0.191 25 E C 0.242 176.822 176.600 -0.033 0.000 0.985 25 E CA 1.505 57.891 56.400 -0.022 0.000 0.801 25 E CB -1.747 27.941 29.700 -0.020 0.000 0.750 25 E HN 0.505 nan 8.360 nan 0.000 0.452 26 P HA -0.088 nan 4.420 nan 0.000 0.217 26 P C 1.739 178.995 177.300 -0.073 0.000 1.150 26 P CA 0.840 63.895 63.100 -0.075 0.000 0.832 26 P CB 0.082 31.711 31.700 -0.118 0.000 0.787 27 V N -0.601 119.279 119.914 -0.057 0.000 2.379 27 V HA -0.197 3.926 4.120 0.005 0.000 0.245 27 V C 2.317 178.401 176.094 -0.017 0.000 1.044 27 V CA 1.428 63.708 62.300 -0.034 0.000 1.036 27 V CB -0.987 30.831 31.823 -0.009 0.000 0.664 27 V HN 0.048 nan 8.190 nan 0.000 0.453 28 I N 0.099 120.658 120.570 -0.017 0.000 2.163 28 I HA -0.285 3.888 4.170 0.005 0.000 0.243 28 I C 2.553 178.663 176.117 -0.012 0.000 1.085 28 I CA 1.848 63.141 61.300 -0.012 0.000 1.347 28 I CB -0.385 37.608 38.000 -0.012 0.000 1.044 28 I HN 0.380 nan 8.210 nan 0.000 0.408 29 E N 0.117 120.305 120.200 -0.019 0.000 2.077 29 E HA -0.185 4.168 4.350 0.005 0.000 0.193 29 E C 2.128 178.718 176.600 -0.016 0.000 0.989 29 E CA 1.834 58.223 56.400 -0.018 0.000 0.800 29 E CB -0.167 29.518 29.700 -0.025 0.000 0.746 29 E HN 0.442 nan 8.360 nan 0.000 0.452 30 T N 0.791 115.332 114.554 -0.022 0.000 2.746 30 T HA -0.160 4.192 4.350 0.005 0.000 0.267 30 T C 1.987 176.690 174.700 0.004 0.000 1.039 30 T CA 1.190 63.281 62.100 -0.016 0.000 1.142 30 T CB -0.232 68.619 68.868 -0.029 0.000 0.866 30 T HN 0.265 nan 8.240 nan 0.000 0.444 31 A N 1.564 124.390 122.820 0.010 0.000 1.902 31 A HA -0.144 4.179 4.320 0.005 0.000 0.217 31 A C 2.183 179.777 177.584 0.016 0.000 1.181 31 A CA 1.680 53.730 52.037 0.023 0.000 0.623 31 A CB -0.513 18.498 19.000 0.019 0.000 0.818 31 A HN 0.581 nan 8.150 nan 0.000 0.443 32 E N -0.335 119.869 120.200 0.007 0.000 2.051 32 E HA -0.134 4.219 4.350 0.005 0.000 0.192 32 E C 1.875 178.478 176.600 0.006 0.000 0.991 32 E CA 1.313 57.716 56.400 0.006 0.000 0.799 32 E CB -0.270 29.431 29.700 0.001 0.000 0.748 32 E HN 0.697 nan 8.360 nan 0.000 0.449 33 I N 1.268 121.840 120.570 0.003 0.000 2.286 33 I HA -0.206 3.967 4.170 0.005 0.000 0.245 33 I C 1.456 177.577 176.117 0.006 0.000 1.104 33 I CA 0.942 62.243 61.300 0.002 0.000 1.397 33 I CB -0.025 37.974 38.000 -0.002 0.000 1.072 33 I HN -0.016 nan 8.210 nan 0.000 0.417 34 D N 0.637 121.043 120.400 0.010 0.000 2.355 34 D HA -0.017 4.626 4.640 0.005 0.000 0.218 34 D C 0.032 176.342 176.300 0.017 0.000 1.004 34 D CA 0.642 54.650 54.000 0.013 0.000 0.880 34 D CB -0.185 40.625 40.800 0.017 0.000 0.911 34 D HN 0.368 nan 8.370 nan 0.000 0.528 35 N N 0.415 119.126 118.700 0.019 0.000 2.723 35 N HA 0.127 4.869 4.740 0.005 0.000 0.290 35 N C -2.051 173.470 175.510 0.017 0.000 1.882 35 N CA -0.866 52.197 53.050 0.022 0.000 0.851 35 N CB 1.705 40.211 38.487 0.031 0.000 1.234 35 N HN -0.032 nan 8.380 nan 0.000 0.491 36 P HA -0.042 nan 4.420 nan 0.000 0.223 36 P C 1.251 178.559 177.300 0.012 0.000 1.151 36 P CA 0.888 63.994 63.100 0.011 0.000 0.787 36 P CB 0.245 31.950 31.700 0.008 0.000 0.788 37 G N -0.422 108.386 108.800 0.014 0.000 2.920 37 G HA2 -0.024 3.939 3.960 0.005 0.000 0.208 37 G HA3 -0.024 3.939 3.960 0.005 0.000 0.208 37 G C 0.623 175.535 174.900 0.019 0.000 1.159 37 G CA 0.074 45.184 45.100 0.016 0.000 0.784 37 G HN 0.175 nan 8.290 nan 0.000 0.535 38 K N 0.880 121.292 120.400 0.021 0.000 2.207 38 K HA 0.302 4.625 4.320 0.005 0.000 0.255 38 K C -0.675 175.937 176.600 0.020 0.000 0.941 38 K CA -0.662 55.639 56.287 0.024 0.000 0.825 38 K CB 2.349 34.866 32.500 0.029 0.000 1.119 38 K HN 0.195 nan 8.250 nan 0.000 0.430 39 E N 3.190 123.402 120.200 0.020 0.000 2.290 39 E HA 0.093 4.446 4.350 0.005 0.000 0.277 39 E C -0.523 176.087 176.600 0.016 0.000 1.035 39 E CA -0.464 55.946 56.400 0.017 0.000 0.873 39 E CB 0.539 30.250 29.700 0.018 0.000 1.029 39 E HN 0.262 nan 8.360 nan 0.000 0.419 40 I N 4.733 125.310 120.570 0.012 0.000 2.331 40 I HA 0.111 4.284 4.170 0.005 0.000 0.292 40 I C 0.687 176.808 176.117 0.006 0.000 0.998 40 I CA -0.374 60.931 61.300 0.008 0.000 1.267 40 I CB 0.795 38.798 38.000 0.006 0.000 1.386 40 I HN 0.516 nan 8.210 nan 0.000 0.476 41 T N 3.718 118.276 114.554 0.005 0.000 2.929 41 T HA 0.776 5.128 4.350 0.005 0.000 0.284 41 T C -0.312 174.389 174.700 0.001 0.000 1.014 41 T CA -0.693 61.410 62.100 0.005 0.000 1.051 41 T CB 2.079 70.954 68.868 0.010 0.000 1.028 41 T HN 0.228 nan 8.240 nan 0.000 0.485 42 V N 2.204 122.118 119.914 0.000 0.000 2.569 42 V HA 0.436 4.559 4.120 0.005 0.000 0.301 42 V C -0.585 175.507 176.094 -0.004 0.000 1.044 42 V CA -0.814 61.485 62.300 -0.002 0.000 0.874 42 V CB 1.702 33.521 31.823 -0.007 0.000 1.002 42 V HN 1.008 nan 8.190 nan 0.000 0.424 43 E N 2.866 123.066 120.200 0.001 0.000 2.155 43 E HA 0.330 4.683 4.350 0.005 0.000 0.264 43 E C -1.260 175.310 176.600 -0.049 0.000 0.886 43 E CA -0.617 55.775 56.400 -0.013 0.000 0.752 43 E CB 2.072 31.778 29.700 0.009 0.000 1.133 43 E HN 0.581 nan 8.360 nan 0.000 0.414 44 D N 2.810 123.163 120.400 -0.078 0.000 2.359 44 D HA 0.120 4.763 4.640 0.005 0.000 0.230 44 D C 0.034 176.212 176.300 -0.203 0.000 1.118 44 D CA -0.378 53.549 54.000 -0.122 0.000 0.844 44 D CB 0.607 41.359 40.800 -0.080 0.000 1.059 44 D HN 0.246 nan 8.370 nan 0.000 0.493 45 R N 3.339 123.605 120.500 -0.389 0.000 2.552 45 R HA 0.186 4.529 4.340 0.005 0.000 0.314 45 R C 1.250 177.314 176.300 -0.392 0.000 1.041 45 R CA -0.342 55.456 56.100 -0.503 0.000 1.076 45 R CB 0.044 29.731 30.300 -1.022 0.000 1.290 45 R HN 0.662 nan 8.270 nan 0.000 0.563 46 R N -0.529 119.823 120.500 -0.247 0.000 1.373 46 R HA -0.334 4.009 4.340 0.005 0.000 0.053 46 R C 1.247 177.488 176.300 -0.099 0.000 0.951 46 R CA 1.885 57.904 56.100 -0.135 0.000 1.972 46 R CB -1.745 28.496 30.300 -0.099 0.000 0.285 46 R HN 0.288 nan 8.270 nan 0.000 0.723 47 A N -0.343 122.413 122.820 -0.107 0.000 2.119 47 A HA 0.158 4.481 4.320 0.005 0.000 0.216 47 A C 0.446 178.096 177.584 0.110 0.000 1.152 47 A CA 1.467 53.511 52.037 0.013 0.000 0.708 47 A CB -0.070 18.978 19.000 0.079 0.000 0.805 47 A HN 0.592 nan 8.150 nan 0.000 0.460 48 Y N -5.001 115.296 120.300 -0.006 0.000 2.656 48 Y HA 0.632 5.184 4.550 0.003 0.000 0.334 48 Y C -1.382 174.511 175.900 -0.012 0.000 1.179 48 Y CA -1.962 56.134 58.100 -0.007 0.000 1.050 48 Y CB 0.756 39.211 38.460 -0.009 0.000 1.308 48 Y HN -0.133 nan 8.280 nan 0.000 0.456 49 V N 2.775 122.815 119.914 0.209 0.000 2.531 49 V HA 0.547 4.669 4.120 0.005 0.000 0.301 49 V C -0.562 175.646 176.094 0.191 0.000 1.034 49 V CA -0.905 61.458 62.300 0.106 0.000 0.865 49 V CB 1.660 33.503 31.823 0.032 0.000 0.995 49 V HN 0.826 nan 8.190 nan 0.000 0.424 50 R N 4.929 125.531 120.500 0.170 0.000 2.207 50 R HA 0.649 4.992 4.340 0.005 0.000 0.334 50 R C -1.254 175.062 176.300 0.028 0.000 1.013 50 R CA -0.344 55.823 56.100 0.112 0.000 0.858 50 R CB 0.561 30.949 30.300 0.147 0.000 1.094 50 R HN 0.719 nan 8.270 nan 0.000 0.457 51 I N 3.903 124.461 120.570 -0.020 0.000 2.378 51 I HA 0.552 4.725 4.170 0.005 0.000 0.291 51 I C -0.382 175.691 176.117 -0.072 0.000 0.992 51 I CA -0.589 60.688 61.300 -0.039 0.000 1.154 51 I CB 2.007 39.980 38.000 -0.045 0.000 1.315 51 I HN 0.730 nan 8.210 nan 0.000 0.448 52 A N 4.609 127.404 122.820 -0.042 0.000 2.587 52 A HA 0.981 5.304 4.320 0.005 0.000 0.293 52 A C -1.354 176.223 177.584 -0.012 0.000 1.087 52 A CA -0.495 51.515 52.037 -0.044 0.000 0.692 52 A CB 1.866 20.849 19.000 -0.027 0.000 1.291 52 A HN 0.814 nan 8.150 nan 0.000 0.407 53 A N 0.131 122.949 122.820 -0.004 0.000 2.532 53 A HA 0.799 5.122 4.320 0.005 0.000 0.290 53 A C -0.618 176.988 177.584 0.036 0.000 1.143 53 A CA -0.471 51.579 52.037 0.021 0.000 0.728 53 A CB 0.997 20.015 19.000 0.030 0.000 1.317 53 A HN 1.049 nan 8.150 nan 0.000 0.414 54 E N 0.016 120.248 120.200 0.053 0.000 2.324 54 E HA 0.430 4.783 4.350 0.005 0.000 0.271 54 E C 1.233 177.888 176.600 0.092 0.000 1.028 54 E CA 1.547 57.995 56.400 0.080 0.000 0.890 54 E CB 0.188 29.933 29.700 0.074 0.000 1.004 54 E HN 1.829 nan 8.360 nan 0.000 0.431 55 G N 4.168 113.047 108.800 0.133 0.000 2.779 55 G HA2 -0.385 3.578 3.960 0.005 0.000 0.230 55 G HA3 -0.385 3.578 3.960 0.005 0.000 0.230 55 G C 0.276 175.249 174.900 0.121 0.000 1.243 55 G CA 0.680 45.876 45.100 0.159 0.000 0.769 55 G HN 0.680 nan 8.290 nan 0.000 0.516 56 E N -0.841 119.415 120.200 0.093 0.000 2.352 56 E HA 0.673 5.026 4.350 0.005 0.000 0.280 56 E C -1.750 174.906 176.600 0.093 0.000 0.930 56 E CA -0.787 55.677 56.400 0.106 0.000 0.765 56 E CB 1.627 31.386 29.700 0.098 0.000 1.219 56 E HN 0.606 nan 8.360 nan 0.000 0.434 57 L N 5.934 127.239 121.223 0.136 0.000 2.482 57 L HA 0.566 4.909 4.340 0.005 0.000 0.269 57 L C -1.644 175.342 176.870 0.193 0.000 0.967 57 L CA -0.495 54.434 54.840 0.149 0.000 0.851 57 L CB 1.151 43.296 42.059 0.142 0.000 1.242 57 L HN 0.605 nan 8.230 nan 0.000 0.404 58 I N 5.237 125.872 120.570 0.107 0.000 2.412 58 I HA 0.406 4.579 4.170 0.005 0.000 0.296 58 I C -0.770 175.393 176.117 0.078 0.000 0.987 58 I CA -0.631 60.706 61.300 0.061 0.000 1.180 58 I CB 1.829 39.837 38.000 0.013 0.000 1.340 58 I HN 0.465 nan 8.210 nan 0.000 0.455 59 L N 5.499 126.761 121.223 0.066 0.000 2.343 59 L HA 0.405 4.748 4.340 0.005 0.000 0.278 59 L C 0.145 177.038 176.870 0.038 0.000 0.996 59 L CA -0.630 54.251 54.840 0.070 0.000 0.831 59 L CB 1.706 43.838 42.059 0.122 0.000 1.232 59 L HN 0.599 nan 8.230 nan 0.000 0.413 60 T N -1.452 113.120 114.554 0.031 0.000 2.889 60 T HA 0.254 4.607 4.350 0.005 0.000 0.291 60 T C 1.054 175.795 174.700 0.068 0.000 0.995 60 T CA -0.668 61.452 62.100 0.033 0.000 1.092 60 T CB 1.979 70.859 68.868 0.019 0.000 0.954 60 T HN 0.644 nan 8.240 nan 0.000 0.506 61 R N 1.438 121.998 120.500 0.101 0.000 2.091 61 R HA -0.148 4.195 4.340 0.005 0.000 0.238 61 R C 2.240 178.628 176.300 0.147 0.000 1.136 61 R CA 1.829 58.046 56.100 0.195 0.000 0.959 61 R CB -0.279 30.113 30.300 0.153 0.000 0.856 61 R HN 0.853 nan 8.270 nan 0.000 0.437 62 K N -0.583 119.865 120.400 0.079 0.000 2.026 62 K HA -0.098 4.225 4.320 0.005 0.000 0.208 62 K C 1.779 178.398 176.600 0.031 0.000 1.048 62 K CA 1.953 58.273 56.287 0.055 0.000 0.929 62 K CB -0.046 32.474 32.500 0.033 0.000 0.713 62 K HN 0.144 nan 8.250 nan 0.000 0.439 63 T N 1.902 116.465 114.554 0.016 0.000 2.777 63 T HA -0.135 4.218 4.350 0.005 0.000 0.266 63 T C 1.635 176.310 174.700 -0.042 0.000 1.040 63 T CA 1.086 63.181 62.100 -0.008 0.000 1.141 63 T CB -0.167 68.698 68.868 -0.006 0.000 0.868 63 T HN 0.129 nan 8.240 nan 0.000 0.444 64 L N 1.550 122.734 121.223 -0.064 0.000 2.046 64 L HA 0.015 4.358 4.340 0.005 0.000 0.208 64 L C 2.419 179.131 176.870 -0.264 0.000 1.077 64 L CA 1.840 56.557 54.840 -0.205 0.000 0.747 64 L CB -0.815 41.058 42.059 -0.311 0.000 0.896 64 L HN 0.298 nan 8.230 nan 0.000 0.432 65 E N -0.869 119.261 120.200 -0.116 0.000 2.085 65 E HA -0.269 4.084 4.350 0.005 0.000 0.194 65 E C 2.083 178.663 176.600 -0.033 0.000 0.994 65 E CA 1.400 57.787 56.400 -0.022 0.000 0.801 65 E CB -0.154 29.618 29.700 0.121 0.000 0.743 65 E HN 0.524 nan 8.360 nan 0.000 0.453 66 E N -0.169 120.016 120.200 -0.025 0.000 2.077 66 E HA -0.191 4.162 4.350 0.005 0.000 0.193 66 E C 2.117 178.694 176.600 -0.039 0.000 0.989 66 E CA 1.018 57.406 56.400 -0.021 0.000 0.800 66 E CB 0.103 29.796 29.700 -0.012 0.000 0.746 66 E HN 0.353 nan 8.360 nan 0.000 0.452 67 Q N 0.027 119.789 119.800 -0.063 0.000 2.245 67 Q HA -0.088 4.255 4.340 0.005 0.000 0.201 67 Q C 2.204 178.156 176.000 -0.079 0.000 0.955 67 Q CA 0.416 56.180 55.803 -0.065 0.000 0.870 67 Q CB -0.270 28.426 28.738 -0.070 0.000 0.945 67 Q HN 0.214 nan 8.270 nan 0.000 0.461 68 L N -0.076 121.077 121.223 -0.117 0.000 2.179 68 L HA 0.098 4.440 4.340 0.005 0.000 0.208 68 L C 1.098 177.938 176.870 -0.051 0.000 1.096 68 L CA 2.105 56.877 54.840 -0.112 0.000 0.779 68 L CB -0.399 41.541 42.059 -0.199 0.000 0.922 68 L HN 0.415 nan 8.230 nan 0.000 0.443 69 G N -0.228 108.551 108.800 -0.034 0.000 2.132 69 G HA2 -0.287 3.676 3.960 0.005 0.000 0.234 69 G HA3 -0.287 3.676 3.960 0.005 0.000 0.234 69 G C 0.334 175.239 174.900 0.009 0.000 0.989 69 G CA 0.379 45.474 45.100 -0.009 0.000 0.676 69 G HN 0.705 nan 8.290 nan 0.000 0.522 70 R N -1.657 118.858 120.500 0.024 0.000 2.734 70 R HA 0.677 5.020 4.340 0.005 0.000 0.271 70 R C -3.377 172.977 176.300 0.090 0.000 1.021 70 R CA -2.030 54.100 56.100 0.050 0.000 0.893 70 R CB 0.649 30.981 30.300 0.053 0.000 1.244 70 R HN 0.000 nan 8.270 nan 0.000 0.464 71 P HA 0.092 nan 4.420 nan 0.000 0.268 71 P C -1.538 175.875 177.300 0.188 0.000 1.204 71 P CA 0.221 63.386 63.100 0.108 0.000 0.768 71 P CB 0.193 31.930 31.700 0.062 0.000 0.842 72 F N 3.105 123.056 119.950 0.003 0.000 2.588 72 F HA 0.425 4.953 4.527 0.003 0.000 0.314 72 F C -1.185 174.615 175.800 0.001 0.000 1.134 72 F CA -0.819 57.183 58.000 0.004 0.000 0.961 72 F CB 1.351 40.354 39.000 0.006 0.000 1.239 72 F HN 0.285 nan 8.300 nan 0.000 0.448 73 N N 4.519 122.822 118.700 -0.662 0.000 2.370 73 N HA 0.370 5.112 4.740 0.005 0.000 0.303 73 N C 0.449 175.424 175.510 -0.892 0.000 1.103 73 N CA -0.850 51.872 53.050 -0.547 0.000 0.848 73 N CB 1.615 39.925 38.487 -0.295 0.000 1.235 73 N HN 0.691 nan 8.380 nan 0.000 0.496 74 M N 0.679 120.014 119.600 -0.442 0.000 2.144 74 M HA -0.169 4.313 4.480 0.005 0.000 0.260 74 M C 1.906 178.063 176.300 -0.239 0.000 1.067 74 M CA 1.766 56.914 55.300 -0.253 0.000 1.095 74 M CB -0.538 32.023 32.600 -0.064 0.000 1.365 74 M HN 0.861 nan 8.290 nan 0.000 0.406 75 Q N 0.191 119.857 119.800 -0.223 0.000 2.226 75 Q HA -0.170 4.172 4.340 0.005 0.000 0.204 75 Q C 1.597 177.514 176.000 -0.138 0.000 0.975 75 Q CA 1.820 57.540 55.803 -0.138 0.000 0.866 75 Q CB -0.180 28.490 28.738 -0.112 0.000 0.915 75 Q HN 0.648 nan 8.270 nan 0.000 0.440 76 E N -0.567 119.470 120.200 -0.273 0.000 2.265 76 E HA -0.174 4.179 4.350 0.005 0.000 0.196 76 E C 1.536 178.153 176.600 0.027 0.000 0.996 76 E CA 0.552 56.853 56.400 -0.166 0.000 0.832 76 E CB -0.126 29.415 29.700 -0.266 0.000 0.756 76 E HN 0.263 nan 8.360 nan 0.000 0.491 77 L N 1.838 123.124 121.223 0.105 0.000 2.261 77 L HA -0.212 4.130 4.340 0.005 0.000 0.216 77 L C 2.178 179.142 176.870 0.157 0.000 1.114 77 L CA 1.870 56.870 54.840 0.268 0.000 0.777 77 L CB -0.406 41.839 42.059 0.309 0.000 0.910 77 L HN 0.155 nan 8.230 nan 0.000 0.440 78 E N -0.917 119.340 120.200 0.094 0.000 2.333 78 E HA -0.225 4.128 4.350 0.005 0.000 0.198 78 E C 2.014 178.663 176.600 0.080 0.000 1.007 78 E CA 1.270 57.722 56.400 0.086 0.000 0.845 78 E CB -0.542 29.194 29.700 0.059 0.000 0.766 78 E HN 0.627 nan 8.360 nan 0.000 0.507 79 I N 1.204 121.822 120.570 0.079 0.000 2.454 79 I HA -0.192 3.981 4.170 0.005 0.000 0.254 79 I C 1.498 177.662 176.117 0.078 0.000 1.156 79 I CA 0.897 62.240 61.300 0.071 0.000 1.433 79 I CB -0.163 37.880 38.000 0.072 0.000 1.082 79 I HN 0.214 nan 8.210 nan 0.000 0.432 80 N N -0.124 118.635 118.700 0.098 0.000 2.143 80 N HA 0.137 4.880 4.740 0.005 0.000 0.222 80 N C 0.166 175.735 175.510 0.098 0.000 1.264 80 N CA -0.142 52.963 53.050 0.091 0.000 0.897 80 N CB 1.110 39.653 38.487 0.093 0.000 1.092 80 N HN 0.093 nan 8.380 nan 0.000 0.516 81 L N 2.095 123.389 121.223 0.118 0.000 2.401 81 L HA 0.336 4.679 4.340 0.005 0.000 0.283 81 L C 1.195 178.138 176.870 0.121 0.000 1.151 81 L CA -0.063 54.863 54.840 0.143 0.000 0.942 81 L CB 0.160 42.340 42.059 0.202 0.000 1.283 81 L HN 0.012 nan 8.230 nan 0.000 0.442 82 A N 2.497 125.359 122.820 0.070 0.000 2.016 82 A HA 0.250 4.573 4.320 0.005 0.000 0.217 82 A C 1.165 178.735 177.584 -0.023 0.000 1.162 82 A CA 1.060 53.108 52.037 0.018 0.000 0.662 82 A CB -0.026 18.964 19.000 -0.017 0.000 0.812 82 A HN 0.646 nan 8.150 nan 0.000 0.450 83 S N -2.632 113.057 115.700 -0.018 0.000 2.703 83 S HA 0.690 5.163 4.470 0.005 0.000 0.273 83 S C -1.801 172.805 174.600 0.011 0.000 1.178 83 S CA -0.186 57.941 58.200 -0.123 0.000 0.838 83 S CB 0.672 63.725 63.200 -0.244 0.000 1.178 83 S HN 1.171 nan 8.310 nan 0.000 0.494 84 F N -0.554 119.343 119.950 -0.089 0.000 2.725 84 F HA 0.867 5.396 4.527 0.003 0.000 0.309 84 F C -0.723 174.999 175.800 -0.131 0.000 1.132 84 F CA -0.877 57.019 58.000 -0.173 0.000 0.957 84 F CB 0.796 39.747 39.000 -0.083 0.000 1.286 84 F HN 0.719 nan 8.300 nan 0.000 0.440 85 A N 1.563 124.381 122.820 -0.004 0.000 2.312 85 A HA 0.932 5.254 4.320 0.005 0.000 0.328 85 A C 0.440 178.005 177.584 -0.032 0.000 1.158 85 A CA -0.227 51.795 52.037 -0.025 0.000 0.821 85 A CB 0.311 19.274 19.000 -0.062 0.000 1.170 85 A HN 2.691 nan 8.150 nan 0.000 0.490 86 G N 0.558 109.257 108.800 -0.168 0.000 2.661 86 G HA2 -0.023 3.939 3.960 0.005 0.000 0.685 86 G HA3 -0.023 3.939 3.960 0.005 0.000 0.685 86 G C -0.567 174.309 174.900 -0.040 0.000 1.298 86 G CA -0.445 44.350 45.100 -0.507 0.000 0.855 86 G HN 0.990 nan 8.290 nan 0.000 0.560 87 Q N -1.020 118.598 119.800 -0.303 0.000 2.312 87 Q HA 0.646 4.989 4.340 0.005 0.000 0.236 87 Q C 0.271 176.100 176.000 -0.285 0.000 0.965 87 Q CA -0.251 55.368 55.803 -0.306 0.000 0.894 87 Q CB 2.053 30.376 28.738 -0.692 0.000 1.225 87 Q HN 0.648 nan 8.270 nan 0.000 0.478 88 I N 0.543 121.036 120.570 -0.128 0.000 2.569 88 I HA 0.239 4.412 4.170 0.005 0.000 0.296 88 I C -1.280 174.818 176.117 -0.031 0.000 1.028 88 I CA -0.514 60.633 61.300 -0.255 0.000 1.082 88 I CB 1.570 39.172 38.000 -0.664 0.000 1.264 88 I HN 0.578 nan 8.210 nan 0.000 0.429 89 Q N 6.227 125.982 119.800 -0.076 0.000 2.304 89 Q HA 0.727 5.070 4.340 0.005 0.000 0.270 89 Q C -1.442 174.440 176.000 -0.196 0.000 1.035 89 Q CA -0.849 54.904 55.803 -0.083 0.000 0.781 89 Q CB 2.424 31.121 28.738 -0.068 0.000 1.261 89 Q HN 0.710 nan 8.270 nan 0.000 0.444 90 A N 2.727 125.450 122.820 -0.161 0.000 2.422 90 A HA 0.752 5.075 4.320 0.005 0.000 0.302 90 A C -1.396 176.123 177.584 -0.108 0.000 1.041 90 A CA -0.558 51.378 52.037 -0.168 0.000 0.708 90 A CB 1.202 20.095 19.000 -0.179 0.000 1.257 90 A HN 0.834 nan 8.150 nan 0.000 0.414 91 D N -0.322 120.021 120.400 -0.094 0.000 2.812 91 D HA 0.347 4.990 4.640 0.005 0.000 0.318 91 D C 0.678 176.941 176.300 -0.061 0.000 1.234 91 D CA -0.023 53.935 54.000 -0.070 0.000 0.989 91 D CB 0.290 41.052 40.800 -0.063 0.000 1.442 91 D HN 0.466 nan 8.370 nan 0.000 0.537 92 E N -0.605 119.564 120.200 -0.052 0.000 2.338 92 E HA -0.167 4.186 4.350 0.005 0.000 0.197 92 E C 0.126 176.705 176.600 -0.035 0.000 1.007 92 E CA 1.005 57.375 56.400 -0.049 0.000 0.849 92 E CB -0.190 29.483 29.700 -0.044 0.000 0.774 92 E HN 0.340 nan 8.360 nan 0.000 0.506 93 D N 0.448 120.830 120.400 -0.030 0.000 2.355 93 D HA 0.039 4.682 4.640 0.005 0.000 0.206 93 D C 0.599 176.896 176.300 -0.006 0.000 1.010 93 D CA 0.669 54.661 54.000 -0.014 0.000 0.875 93 D CB 0.504 41.293 40.800 -0.019 0.000 0.966 93 D HN 0.483 nan 8.370 nan 0.000 0.512 94 Q N -0.718 119.065 119.800 -0.029 0.000 2.756 94 Q HA 0.471 4.814 4.340 0.005 0.000 0.295 94 Q C -1.694 174.250 176.000 -0.092 0.000 0.903 94 Q CA -0.743 55.038 55.803 -0.036 0.000 0.768 94 Q CB 1.182 29.892 28.738 -0.045 0.000 1.472 94 Q HN -0.118 nan 8.270 nan 0.000 0.416 95 I N 0.855 121.346 120.570 -0.133 0.000 2.465 95 I HA 0.553 4.725 4.170 0.005 0.000 0.291 95 I C -0.677 175.203 176.117 -0.394 0.000 1.014 95 I CA -0.760 60.349 61.300 -0.318 0.000 1.093 95 I CB 2.108 39.863 38.000 -0.409 0.000 1.267 95 I HN 0.540 nan 8.210 nan 0.000 0.431 96 R N 6.124 126.354 120.500 -0.451 0.000 2.393 96 R HA 0.548 4.890 4.340 0.005 0.000 0.315 96 R C -1.826 174.233 176.300 -0.401 0.000 0.952 96 R CA -0.494 55.425 56.100 -0.303 0.000 0.842 96 R CB 1.027 31.230 30.300 -0.162 0.000 1.163 96 R HN 0.393 nan 8.270 nan 0.000 0.450 97 F N 5.535 125.495 119.950 0.015 0.000 2.420 97 F HA 0.430 4.960 4.527 0.005 0.000 0.342 97 F C -0.225 175.598 175.800 0.039 0.000 1.113 97 F CA -0.518 57.460 58.000 -0.037 0.000 1.059 97 F CB 1.124 40.059 39.000 -0.109 0.000 1.128 97 F HN 0.477 nan 8.300 nan 0.000 0.475 98 Y N 0.313 120.580 120.300 -0.056 0.000 2.656 98 Y HA 0.742 5.295 4.550 0.005 0.000 0.334 98 Y C -2.293 173.524 175.900 -0.138 0.000 1.179 98 Y CA -2.133 55.912 58.100 -0.092 0.000 1.050 98 Y CB 1.100 39.550 38.460 -0.016 0.000 1.308 98 Y HN 0.320 nan 8.280 nan 0.000 0.456 99 F N 1.813 121.821 119.950 0.095 0.000 2.508 99 F HA 0.397 4.927 4.527 0.005 0.000 0.325 99 F C 0.707 176.606 175.800 0.164 0.000 1.090 99 F CA -1.212 56.795 58.000 0.013 0.000 0.945 99 F CB 1.820 40.834 39.000 0.024 0.000 1.156 99 F HN 0.666 nan 8.300 nan 0.000 0.463 100 D N 1.056 121.666 120.400 0.351 0.000 2.162 100 D HA -0.041 4.602 4.640 0.005 0.000 0.203 100 D C 0.345 176.737 176.300 0.153 0.000 0.967 100 D CA 1.316 55.467 54.000 0.251 0.000 0.840 100 D CB 0.305 41.219 40.800 0.191 0.000 0.972 100 D HN 0.435 nan 8.370 nan 0.000 0.482 101 K N -0.148 120.305 120.400 0.088 0.000 2.166 101 K HA 0.461 4.784 4.320 0.005 0.000 0.245 101 K C -0.446 176.156 176.600 0.002 0.000 0.967 101 K CA -0.445 55.848 56.287 0.010 0.000 0.863 101 K CB 1.862 34.319 32.500 -0.071 0.000 1.107 101 K HN -0.259 nan 8.250 nan 0.000 0.436 102 T N 2.472 117.029 114.554 0.006 0.000 2.809 102 T HA 0.393 4.746 4.350 0.005 0.000 0.296 102 T C -0.180 174.519 174.700 -0.002 0.000 1.015 102 T CA -0.530 61.583 62.100 0.021 0.000 0.954 102 T CB 0.420 69.317 68.868 0.049 0.000 0.950 102 T HN 0.339 nan 8.240 nan 0.000 0.450 103 M N 0.000 119.586 119.600 -0.024 0.000 2.572 103 M HA 0.000 4.483 4.480 0.005 0.000 0.227 103 M CA 0.000 55.317 55.300 0.028 0.000 0.988 103 M CB 0.000 32.525 32.600 -0.126 0.000 1.302 103 M HN 0.000 nan 8.290 nan 0.000 0.411