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 3cq2_1_B DATA FIRST_RESID 5 DATA SEQUENCE NPLEAQAWAL LEAVYDPELG LDVVNLGLIY DLVVEPPRAY VRXTLTTPGC DATA SEQUENCE PLHDSLGEAV RQALSRLPGV EEVEVEVTFE PPWTLARLSE KARRLLGW 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 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.520 175.510 0.016 0.000 1.280 5 N CA 0.000 53.060 53.050 0.017 0.000 0.885 5 N CB 0.000 38.493 38.487 0.009 0.000 1.341 6 P HA 0.348 nan 4.420 nan 0.000 0.278 6 P C 1.227 178.542 177.300 0.025 0.000 1.258 6 P CA -0.370 62.738 63.100 0.013 0.000 0.811 6 P CB 1.139 32.841 31.700 0.003 0.000 1.063 7 L N -0.199 121.041 121.223 0.028 0.000 2.189 7 L HA -0.220 4.116 4.340 -0.007 0.000 0.214 7 L C 2.411 179.315 176.870 0.056 0.000 1.097 7 L CA 1.513 56.377 54.840 0.040 0.000 0.764 7 L CB -0.534 41.547 42.059 0.037 0.000 0.900 7 L HN 0.470 nan 8.230 nan 0.000 0.436 8 E N 0.164 120.391 120.200 0.044 0.000 2.047 8 E HA -0.170 4.177 4.350 -0.007 0.000 0.191 8 E C 2.192 178.837 176.600 0.075 0.000 0.987 8 E CA 1.456 57.886 56.400 0.051 0.000 0.799 8 E CB -0.150 29.550 29.700 -0.001 0.000 0.752 8 E HN 0.395 nan 8.360 nan 0.000 0.449 9 A N 0.230 123.078 122.820 0.046 0.000 1.969 9 A HA -0.209 4.107 4.320 -0.007 0.000 0.218 9 A C 2.060 179.726 177.584 0.136 0.000 1.169 9 A CA 1.540 53.620 52.037 0.071 0.000 0.635 9 A CB -0.442 18.577 19.000 0.031 0.000 0.810 9 A HN 0.281 nan 8.150 nan 0.000 0.445 10 Q N -0.559 119.301 119.800 0.102 0.000 2.079 10 Q HA -0.057 4.279 4.340 -0.007 0.000 0.200 10 Q C 2.464 178.535 176.000 0.118 0.000 0.974 10 Q CA 1.260 57.119 55.803 0.094 0.000 0.840 10 Q CB -0.400 28.376 28.738 0.063 0.000 0.898 10 Q HN 0.662 nan 8.270 nan 0.000 0.430 11 A N 1.027 123.929 122.820 0.136 0.000 1.883 11 A HA -0.222 4.095 4.320 -0.007 0.000 0.217 11 A C 1.770 179.470 177.584 0.194 0.000 1.186 11 A CA 1.119 53.242 52.037 0.143 0.000 0.624 11 A CB -1.196 17.899 19.000 0.159 0.000 0.822 11 A HN 0.638 nan 8.150 nan 0.000 0.444 12 W N 0.188 121.491 121.300 0.005 0.000 2.333 12 W HA -0.243 4.412 4.660 -0.007 0.000 0.316 12 W C 2.620 179.141 176.519 0.003 0.000 1.215 12 W CA 1.880 59.228 57.345 0.004 0.000 1.278 12 W CB -0.236 29.230 29.460 0.009 0.000 1.154 12 W HN 0.461 nan 8.180 nan 0.000 0.486 13 A N 0.336 123.272 122.820 0.194 0.000 1.940 13 A HA -0.209 4.107 4.320 -0.007 0.000 0.219 13 A C 2.047 179.639 177.584 0.014 0.000 1.176 13 A CA 1.687 53.773 52.037 0.083 0.000 0.631 13 A CB -1.115 17.942 19.000 0.094 0.000 0.814 13 A HN 0.360 nan 8.150 nan 0.000 0.446 14 L N -0.792 120.442 121.223 0.019 0.000 2.056 14 L HA -0.121 4.215 4.340 -0.007 0.000 0.207 14 L C 2.368 179.205 176.870 -0.055 0.000 1.078 14 L CA 0.878 55.714 54.840 -0.007 0.000 0.749 14 L CB -0.451 41.612 42.059 0.007 0.000 0.901 14 L HN 0.360 nan 8.230 nan 0.000 0.433 15 L N -0.459 120.696 121.223 -0.113 0.000 2.362 15 L HA -0.162 4.174 4.340 -0.007 0.000 0.219 15 L C 2.098 178.831 176.870 -0.229 0.000 1.134 15 L CA 0.845 55.567 54.840 -0.197 0.000 0.807 15 L CB -0.449 41.421 42.059 -0.315 0.000 0.927 15 L HN 0.320 nan 8.230 nan 0.000 0.447 16 E N 0.233 120.310 120.200 -0.204 0.000 2.478 16 E HA -0.093 4.253 4.350 -0.007 0.000 0.198 16 E C 1.968 178.557 176.600 -0.019 0.000 1.046 16 E CA 0.648 56.945 56.400 -0.172 0.000 0.870 16 E CB 0.073 29.700 29.700 -0.122 0.000 0.818 16 E HN 0.488 nan 8.360 nan 0.000 0.527 17 A N 0.774 123.605 122.820 0.018 0.000 2.147 17 A HA 0.070 4.386 4.320 -0.007 0.000 0.211 17 A C 1.068 178.754 177.584 0.170 0.000 1.160 17 A CA -0.040 52.067 52.037 0.117 0.000 0.781 17 A CB 0.485 19.509 19.000 0.041 0.000 0.842 17 A HN 0.018 nan 8.150 nan 0.000 0.475 18 V N 1.462 121.400 119.914 0.040 0.000 2.387 18 V HA 0.182 4.298 4.120 -0.007 0.000 0.260 18 V C -0.741 175.349 176.094 -0.006 0.000 1.054 18 V CA -0.123 62.183 62.300 0.010 0.000 0.967 18 V CB -0.663 31.105 31.823 -0.091 0.000 1.036 18 V HN 0.382 nan 8.190 nan 0.000 0.481 19 Y N 2.246 122.485 120.300 -0.101 0.000 2.342 19 Y HA 0.377 4.924 4.550 -0.006 0.000 0.334 19 Y C 0.497 176.335 175.900 -0.102 0.000 1.067 19 Y CA -1.168 56.873 58.100 -0.098 0.000 1.128 19 Y CB 1.286 39.699 38.460 -0.079 0.000 1.200 19 Y HN 0.565 nan 8.280 nan 0.000 0.464 20 D N 5.272 125.637 120.400 -0.058 0.000 2.365 20 D HA 0.195 4.831 4.640 -0.007 0.000 0.237 20 D C -1.965 174.330 176.300 -0.009 0.000 1.190 20 D CA -2.208 51.747 54.000 -0.076 0.000 0.867 20 D CB 1.571 42.280 40.800 -0.151 0.000 1.050 20 D HN 0.260 nan 8.370 nan 0.000 0.491 21 P HA -0.189 nan 4.420 nan 0.000 0.216 21 P C 0.992 178.295 177.300 0.005 0.000 1.157 21 P CA 1.348 64.455 63.100 0.012 0.000 0.880 21 P CB 0.342 32.039 31.700 -0.004 0.000 0.791 22 E N -0.769 119.424 120.200 -0.011 0.000 2.065 22 E HA -0.189 4.157 4.350 -0.007 0.000 0.201 22 E C 1.845 178.451 176.600 0.011 0.000 1.016 22 E CA 1.191 57.591 56.400 -0.000 0.000 0.818 22 E CB -0.588 29.106 29.700 -0.010 0.000 0.749 22 E HN 0.271 nan 8.360 nan 0.000 0.453 23 L N -1.180 120.039 121.223 -0.007 0.000 2.554 23 L HA 0.187 4.523 4.340 -0.007 0.000 0.225 23 L C 1.245 178.098 176.870 -0.027 0.000 1.104 23 L CA 0.270 55.098 54.840 -0.019 0.000 0.866 23 L CB 0.285 42.325 42.059 -0.032 0.000 1.047 23 L HN 0.326 nan 8.230 nan 0.000 0.468 24 G N 1.129 109.943 108.800 0.023 0.000 2.198 24 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.257 24 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.257 24 G C -0.477 174.524 174.900 0.169 0.000 1.042 24 G CA 0.069 45.235 45.100 0.109 0.000 0.791 24 G HN 0.134 nan 8.290 nan 0.000 0.502 25 L N 0.329 121.532 121.223 -0.034 0.000 2.359 25 L HA 0.556 4.892 4.340 -0.007 0.000 0.256 25 L C 0.266 176.620 176.870 -0.860 0.000 1.026 25 L CA -1.045 53.580 54.840 -0.358 0.000 0.828 25 L CB 1.491 43.416 42.059 -0.223 0.000 1.406 25 L HN 0.332 nan 8.230 nan 0.000 0.413 26 D N 0.391 120.065 120.400 -1.209 0.000 2.339 26 D HA 0.079 4.715 4.640 -0.007 0.000 0.245 26 D C 1.243 177.254 176.300 -0.481 0.000 1.115 26 D CA -0.204 53.219 54.000 -0.962 0.000 0.917 26 D CB 1.897 42.246 40.800 -0.751 0.000 1.192 26 D HN 0.414 nan 8.370 nan 0.000 0.428 27 V N 0.263 119.948 119.914 -0.381 0.000 2.568 27 V HA -0.221 3.895 4.120 -0.007 0.000 0.253 27 V C 1.992 177.915 176.094 -0.286 0.000 1.072 27 V CA 1.094 63.212 62.300 -0.302 0.000 1.084 27 V CB -0.769 30.885 31.823 -0.282 0.000 0.676 27 V HN 0.509 nan 8.190 nan 0.000 0.469 28 V N 1.128 120.818 119.914 -0.373 0.000 2.346 28 V HA -0.122 3.994 4.120 -0.007 0.000 0.244 28 V C 2.609 178.594 176.094 -0.182 0.000 1.037 28 V CA 2.254 64.295 62.300 -0.431 0.000 1.029 28 V CB -0.957 30.389 31.823 -0.795 0.000 0.663 28 V HN 0.562 nan 8.190 nan 0.000 0.454 29 N N 0.132 118.730 118.700 -0.169 0.000 2.381 29 N HA -0.016 4.720 4.740 -0.007 0.000 0.182 29 N C 1.645 177.163 175.510 0.013 0.000 1.025 29 N CA 0.978 53.995 53.050 -0.056 0.000 0.888 29 N CB -0.059 38.374 38.487 -0.090 0.000 0.965 29 N HN 0.400 nan 8.380 nan 0.000 0.438 30 L N -0.100 121.118 121.223 -0.010 0.000 2.478 30 L HA 0.061 4.398 4.340 -0.007 0.000 0.223 30 L C 1.113 178.195 176.870 0.353 0.000 1.140 30 L CA 0.254 55.177 54.840 0.138 0.000 0.842 30 L CB -0.298 41.756 42.059 -0.008 0.000 0.953 30 L HN 0.172 nan 8.230 nan 0.000 0.452 31 G N 0.128 109.066 108.800 0.230 0.000 2.176 31 G HA2 -0.285 3.672 3.960 -0.007 0.000 0.252 31 G HA3 -0.285 3.672 3.960 -0.007 0.000 0.252 31 G C 0.681 175.819 174.900 0.395 0.000 1.024 31 G CA 0.236 45.544 45.100 0.346 0.000 0.755 31 G HN 0.342 nan 8.290 nan 0.000 0.507 32 L N -0.378 120.898 121.223 0.087 0.000 2.492 32 L HA 0.242 4.578 4.340 -0.007 0.000 0.223 32 L C 0.951 177.672 176.870 -0.250 0.000 1.132 32 L CA 0.113 54.849 54.840 -0.174 0.000 0.850 32 L CB -0.049 41.803 42.059 -0.344 0.000 0.966 32 L HN 0.203 nan 8.230 nan 0.000 0.454 33 I N -0.361 120.171 120.570 -0.064 0.000 2.301 33 I HA 0.017 4.184 4.170 -0.007 0.000 0.292 33 I C 0.778 177.069 176.117 0.290 0.000 1.046 33 I CA 0.152 61.449 61.300 -0.004 0.000 1.282 33 I CB 0.333 38.310 38.000 -0.038 0.000 1.409 33 I HN 0.143 nan 8.210 nan 0.000 0.484 34 Y N 2.622 122.976 120.300 0.090 0.000 2.436 34 Y HA 0.041 4.587 4.550 -0.007 0.000 0.288 34 Y C 0.692 176.668 175.900 0.127 0.000 1.112 34 Y CA -0.262 57.906 58.100 0.114 0.000 1.220 34 Y CB 0.801 39.312 38.460 0.085 0.000 1.073 34 Y HN 0.479 nan 8.280 nan 0.000 0.552 35 D N -0.269 120.300 120.400 0.281 0.000 2.859 35 D HA 0.374 5.010 4.640 -0.007 0.000 0.223 35 D C -2.131 174.288 176.300 0.200 0.000 1.218 35 D CA -0.459 53.688 54.000 0.246 0.000 0.850 35 D CB 2.279 43.263 40.800 0.308 0.000 1.656 35 D HN -0.086 nan 8.370 nan 0.000 0.484 36 L N 3.591 124.947 121.223 0.222 0.000 2.482 36 L HA 0.658 4.994 4.340 -0.007 0.000 0.269 36 L C -1.967 175.020 176.870 0.196 0.000 0.967 36 L CA -0.521 54.440 54.840 0.202 0.000 0.851 36 L CB 1.738 43.954 42.059 0.261 0.000 1.242 36 L HN 0.271 nan 8.230 nan 0.000 0.404 37 V N 5.562 125.617 119.914 0.235 0.000 2.525 37 V HA 0.597 4.713 4.120 -0.007 0.000 0.299 37 V C -0.734 175.448 176.094 0.147 0.000 1.034 37 V CA -0.656 61.750 62.300 0.177 0.000 0.863 37 V CB 2.094 34.021 31.823 0.173 0.000 0.999 37 V HN 0.450 nan 8.190 nan 0.000 0.423 38 V N 3.649 123.622 119.914 0.097 0.000 2.350 38 V HA 0.615 4.731 4.120 -0.007 0.000 0.285 38 V C -0.413 175.715 176.094 0.055 0.000 1.014 38 V CA -0.490 61.857 62.300 0.078 0.000 0.831 38 V CB 1.553 33.417 31.823 0.069 0.000 1.000 38 V HN 0.896 nan 8.190 nan 0.000 0.433 39 E N 6.784 127.015 120.200 0.051 0.000 2.580 39 E HA 0.466 4.813 4.350 -0.007 0.000 0.248 39 E C -2.914 173.704 176.600 0.031 0.000 1.018 39 E CA -2.418 54.002 56.400 0.034 0.000 0.775 39 E CB 1.772 31.487 29.700 0.026 0.000 1.378 39 E HN 0.366 nan 8.360 nan 0.000 0.401 40 P HA -0.046 nan 4.420 nan 0.000 0.263 40 P C -2.026 175.286 177.300 0.020 0.000 1.168 40 P CA -0.490 62.624 63.100 0.024 0.000 0.759 40 P CB 0.348 32.060 31.700 0.020 0.000 0.782 41 P HA 0.089 nan 4.420 nan 0.000 0.255 41 P C -0.032 177.284 177.300 0.028 0.000 1.357 41 P CA 0.539 63.652 63.100 0.021 0.000 0.839 41 P CB 0.666 32.377 31.700 0.017 0.000 1.356 42 R N 0.236 120.756 120.500 0.034 0.000 2.720 42 R HA 0.770 5.106 4.340 -0.007 0.000 0.272 42 R C -0.529 175.808 176.300 0.062 0.000 0.991 42 R CA -0.705 55.424 56.100 0.048 0.000 1.010 42 R CB 2.007 32.338 30.300 0.053 0.000 1.141 42 R HN -0.034 nan 8.270 nan 0.000 0.494 43 A N 1.862 124.729 122.820 0.078 0.000 2.427 43 A HA 0.440 4.756 4.320 -0.007 0.000 0.298 43 A C -1.963 175.701 177.584 0.133 0.000 1.036 43 A CA -0.529 51.562 52.037 0.091 0.000 0.701 43 A CB 1.149 20.181 19.000 0.053 0.000 1.250 43 A HN 0.734 nan 8.150 nan 0.000 0.412 44 Y N 1.952 122.267 120.300 0.024 0.000 2.425 44 Y HA 0.692 5.243 4.550 0.003 0.000 0.344 44 Y C -1.207 174.712 175.900 0.032 0.000 0.969 44 Y CA -0.967 57.146 58.100 0.022 0.000 1.052 44 Y CB 1.990 40.463 38.460 0.021 0.000 1.215 44 Y HN 0.963 nan 8.280 nan 0.000 0.451 45 V N 7.558 127.003 119.914 -0.781 0.000 2.777 45 V HA 0.622 4.738 4.120 -0.007 0.000 0.306 45 V C -1.418 174.226 176.094 -0.750 0.000 1.112 45 V CA -0.596 61.373 62.300 -0.552 0.000 0.917 45 V CB 1.767 33.448 31.823 -0.237 0.000 1.018 45 V HN 1.018 nan 8.190 nan 0.000 0.426 49 L N 1.447 122.557 121.223 -0.188 0.000 2.319 49 L HA 0.513 4.849 4.340 -0.007 0.000 0.267 49 L C 2.013 178.712 176.870 -0.286 0.000 1.011 49 L CA -0.686 54.040 54.840 -0.189 0.000 0.818 49 L CB 1.999 44.076 42.059 0.030 0.000 1.316 49 L HN 1.007 nan 8.230 nan 0.000 0.432 50 T N -3.888 110.376 114.554 -0.482 0.000 2.995 50 T HA -0.022 4.324 4.350 -0.007 0.000 0.269 50 T C 0.739 175.386 174.700 -0.090 0.000 1.091 50 T CA 0.695 62.418 62.100 -0.629 0.000 1.128 50 T CB -0.196 68.279 68.868 -0.655 0.000 0.891 50 T HN 0.510 nan 8.240 nan 0.000 0.492 51 T N 3.895 118.420 114.554 -0.048 0.000 2.841 51 T HA 0.514 4.860 4.350 -0.007 0.000 0.283 51 T C -2.882 171.760 174.700 -0.097 0.000 1.000 51 T CA -1.459 60.632 62.100 -0.016 0.000 0.977 51 T CB 2.013 70.866 68.868 -0.025 0.000 0.979 51 T HN 0.098 nan 8.240 nan 0.000 0.446 52 P HA 0.442 nan 4.420 nan 0.000 0.275 52 P C -0.183 176.755 177.300 -0.604 0.000 1.276 52 P CA 0.087 62.787 63.100 -0.667 0.000 0.782 52 P CB 0.255 31.707 31.700 -0.413 0.000 0.851 53 G N 2.528 110.843 108.800 -0.810 0.000 2.277 53 G HA2 0.034 3.991 3.960 -0.007 0.000 0.272 53 G HA3 0.034 3.991 3.960 -0.007 0.000 0.272 53 G C -1.094 173.867 174.900 0.100 0.000 1.692 53 G CA -0.910 44.041 45.100 -0.247 0.000 0.926 53 G HN 0.536 nan 8.290 nan 0.000 0.720 54 C N 4.085 123.495 119.300 0.183 0.000 2.576 54 C HA 0.607 5.063 4.460 -0.007 0.000 0.401 54 C C -0.419 174.624 174.990 0.088 0.000 1.314 54 C CA -0.739 58.391 59.018 0.186 0.000 1.855 54 C CB 0.150 27.979 27.740 0.148 0.000 2.537 54 C HN 0.726 nan 8.230 nan 0.000 0.578 55 P HA 0.191 nan 4.420 nan 0.000 0.274 55 P C 0.579 177.906 177.300 0.046 0.000 1.246 55 P CA -0.321 62.800 63.100 0.035 0.000 0.795 55 P CB 0.812 32.515 31.700 0.005 0.000 1.006 56 L N -0.767 120.488 121.223 0.053 0.000 2.141 56 L HA -0.096 4.240 4.340 -0.007 0.000 0.209 56 L C 1.084 178.031 176.870 0.127 0.000 1.094 56 L CA 1.352 56.234 54.840 0.069 0.000 0.763 56 L CB -0.625 41.467 42.059 0.056 0.000 0.908 56 L HN 0.532 nan 8.230 nan 0.000 0.437 57 H N -0.793 118.275 119.070 -0.003 0.000 3.108 57 H HA 0.199 4.752 4.556 -0.007 0.000 0.329 57 H C -1.175 174.144 175.328 -0.015 0.000 0.978 57 H CA -1.484 54.558 56.048 -0.010 0.000 1.413 57 H CB 0.923 30.678 29.762 -0.011 0.000 1.670 57 H HN -0.147 nan 8.280 nan 0.000 0.512 58 D N 3.139 123.386 120.400 -0.255 0.000 2.608 58 D HA 0.080 4.716 4.640 -0.007 0.000 0.224 58 D C 0.365 176.377 176.300 -0.479 0.000 1.123 58 D CA 0.354 54.184 54.000 -0.284 0.000 1.030 58 D CB 0.177 40.887 40.800 -0.149 0.000 1.093 58 D HN 0.516 nan 8.370 nan 0.000 0.497 59 S N 1.493 116.844 115.700 -0.582 0.000 2.382 59 S HA -0.159 4.307 4.470 -0.007 0.000 0.228 59 S C 1.638 176.096 174.600 -0.237 0.000 1.027 59 S CA 0.298 58.225 58.200 -0.456 0.000 0.991 59 S CB -0.045 62.995 63.200 -0.267 0.000 0.823 59 S HN 0.454 nan 8.310 nan 0.000 0.469 60 L N 1.939 123.042 121.223 -0.201 0.000 2.056 60 L HA 0.053 4.389 4.340 -0.007 0.000 0.207 60 L C 2.353 179.123 176.870 -0.165 0.000 1.078 60 L CA 1.829 56.571 54.840 -0.163 0.000 0.749 60 L CB -1.367 40.591 42.059 -0.168 0.000 0.901 60 L HN 0.332 nan 8.230 nan 0.000 0.433 61 G N -1.444 107.249 108.800 -0.178 0.000 2.422 61 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.218 61 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.218 61 G C 1.493 176.315 174.900 -0.130 0.000 1.146 61 G CA 0.880 45.883 45.100 -0.162 0.000 0.769 61 G HN 0.430 nan 8.290 nan 0.000 0.547 62 E N 1.185 121.307 120.200 -0.130 0.000 2.077 62 E HA 0.036 4.382 4.350 -0.007 0.000 0.193 62 E C 2.627 179.187 176.600 -0.066 0.000 0.989 62 E CA 1.461 57.813 56.400 -0.081 0.000 0.800 62 E CB -0.594 29.068 29.700 -0.064 0.000 0.746 62 E HN 0.272 nan 8.360 nan 0.000 0.452 63 A N 0.005 122.777 122.820 -0.080 0.000 1.969 63 A HA -0.088 4.228 4.320 -0.007 0.000 0.218 63 A C 2.466 180.009 177.584 -0.067 0.000 1.169 63 A CA 1.437 53.438 52.037 -0.060 0.000 0.635 63 A CB -0.583 18.382 19.000 -0.059 0.000 0.810 63 A HN 0.201 nan 8.150 nan 0.000 0.445 64 V N -0.046 119.812 119.914 -0.092 0.000 2.358 64 V HA -0.226 3.890 4.120 -0.007 0.000 0.246 64 V C 2.628 178.675 176.094 -0.078 0.000 1.047 64 V CA 2.156 64.396 62.300 -0.101 0.000 1.035 64 V CB -0.750 30.991 31.823 -0.135 0.000 0.658 64 V HN 0.644 nan 8.190 nan 0.000 0.452 65 R N -0.346 120.111 120.500 -0.071 0.000 2.081 65 R HA -0.180 4.156 4.340 -0.007 0.000 0.235 65 R C 2.434 178.714 176.300 -0.033 0.000 1.131 65 R CA 1.538 57.608 56.100 -0.051 0.000 0.960 65 R CB -0.157 30.116 30.300 -0.044 0.000 0.856 65 R HN 0.534 nan 8.270 nan 0.000 0.436 66 Q N -0.006 119.775 119.800 -0.031 0.000 2.030 66 Q HA -0.161 4.175 4.340 -0.007 0.000 0.204 66 Q C 2.135 178.124 176.000 -0.018 0.000 0.986 66 Q CA 1.771 57.562 55.803 -0.020 0.000 0.843 66 Q CB -0.406 28.321 28.738 -0.018 0.000 0.904 66 Q HN 0.416 nan 8.270 nan 0.000 0.420 67 A N 1.146 123.951 122.820 -0.026 0.000 1.908 67 A HA -0.152 4.164 4.320 -0.007 0.000 0.218 67 A C 2.251 179.827 177.584 -0.013 0.000 1.181 67 A CA 1.263 53.287 52.037 -0.022 0.000 0.627 67 A CB -0.778 18.201 19.000 -0.036 0.000 0.818 67 A HN 0.313 nan 8.150 nan 0.000 0.445 68 L N -0.352 120.861 121.223 -0.016 0.000 2.201 68 L HA -0.104 4.232 4.340 -0.007 0.000 0.212 68 L C 2.526 179.399 176.870 0.006 0.000 1.105 68 L CA 1.130 55.969 54.840 -0.001 0.000 0.775 68 L CB -0.349 41.706 42.059 -0.007 0.000 0.913 68 L HN 0.296 nan 8.230 nan 0.000 0.440 69 S N -0.484 115.216 115.700 0.000 0.000 2.474 69 S HA -0.052 4.414 4.470 -0.007 0.000 0.235 69 S C 1.893 176.497 174.600 0.007 0.000 0.997 69 S CA 0.678 58.880 58.200 0.005 0.000 0.949 69 S CB -0.144 63.057 63.200 0.001 0.000 0.766 69 S HN 0.347 nan 8.310 nan 0.000 0.517 70 R N 0.740 121.244 120.500 0.007 0.000 2.236 70 R HA 0.204 4.540 4.340 -0.007 0.000 0.208 70 R C 0.481 176.790 176.300 0.014 0.000 1.036 70 R CA 0.045 56.150 56.100 0.009 0.000 1.001 70 R CB -0.684 29.620 30.300 0.007 0.000 0.896 70 R HN 0.396 nan 8.270 nan 0.000 0.464 71 L N 4.090 125.324 121.223 0.018 0.000 2.485 71 L HA 0.056 4.392 4.340 -0.007 0.000 0.275 71 L C -1.723 175.159 176.870 0.021 0.000 1.207 71 L CA -1.391 53.464 54.840 0.024 0.000 0.855 71 L CB 0.140 42.218 42.059 0.032 0.000 1.114 71 L HN -0.134 nan 8.230 nan 0.000 0.485 72 P HA 0.026 nan 4.420 nan 0.000 0.267 72 P C 0.645 177.956 177.300 0.019 0.000 1.209 72 P CA 0.495 63.606 63.100 0.018 0.000 0.763 72 P CB 1.071 32.782 31.700 0.018 0.000 0.816 73 G N 1.913 110.723 108.800 0.016 0.000 2.179 73 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.260 73 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.260 73 G C -0.056 174.855 174.900 0.018 0.000 0.977 73 G CA -0.072 45.037 45.100 0.016 0.000 0.641 73 G HN 0.542 nan 8.290 nan 0.000 0.533 74 V N 0.485 120.411 119.914 0.020 0.000 2.350 74 V HA 0.561 4.677 4.120 -0.007 0.000 0.276 74 V C 0.807 176.912 176.094 0.018 0.000 1.028 74 V CA 0.080 62.394 62.300 0.022 0.000 0.860 74 V CB 1.510 33.348 31.823 0.025 0.000 0.990 74 V HN 0.295 nan 8.190 nan 0.000 0.453 75 E N 2.185 122.395 120.200 0.018 0.000 2.465 75 E HA 0.130 4.476 4.350 -0.007 0.000 0.209 75 E C 0.216 176.825 176.600 0.016 0.000 0.951 75 E CA 0.153 56.562 56.400 0.015 0.000 0.997 75 E CB 0.614 30.322 29.700 0.013 0.000 1.025 75 E HN 0.887 nan 8.360 nan 0.000 0.500 76 E N 0.058 120.270 120.200 0.020 0.000 2.281 76 E HA 0.459 4.805 4.350 -0.007 0.000 0.266 76 E C -0.985 175.633 176.600 0.029 0.000 0.893 76 E CA -0.691 55.722 56.400 0.022 0.000 0.798 76 E CB 1.984 31.698 29.700 0.024 0.000 1.245 76 E HN -0.238 nan 8.360 nan 0.000 0.410 77 V N 2.552 122.478 119.914 0.021 0.000 2.398 77 V HA 0.294 4.410 4.120 -0.007 0.000 0.286 77 V C -0.061 176.040 176.094 0.013 0.000 1.026 77 V CA -0.663 61.647 62.300 0.017 0.000 0.868 77 V CB 1.409 33.230 31.823 -0.003 0.000 0.982 77 V HN 0.784 nan 8.190 nan 0.000 0.443 78 E N 3.896 124.113 120.200 0.029 0.000 2.133 78 E HA 0.537 4.883 4.350 -0.007 0.000 0.274 78 E C -1.586 174.960 176.600 -0.089 0.000 0.930 78 E CA -0.462 55.953 56.400 0.026 0.000 0.770 78 E CB 1.815 31.603 29.700 0.148 0.000 1.104 78 E HN 0.492 nan 8.360 nan 0.000 0.403 79 V N 5.437 125.288 119.914 -0.105 0.000 2.313 79 V HA 0.223 4.339 4.120 -0.007 0.000 0.278 79 V C -0.466 175.527 176.094 -0.168 0.000 1.017 79 V CA -0.753 61.438 62.300 -0.181 0.000 0.823 79 V CB 1.321 33.057 31.823 -0.144 0.000 1.010 79 V HN 0.655 nan 8.190 nan 0.000 0.443 80 E N 3.830 123.891 120.200 -0.232 0.000 2.134 80 E HA 0.403 4.749 4.350 -0.007 0.000 0.278 80 E C -0.764 175.718 176.600 -0.198 0.000 0.959 80 E CA -0.406 55.905 56.400 -0.148 0.000 0.783 80 E CB 2.265 31.934 29.700 -0.052 0.000 1.095 80 E HN 0.362 nan 8.360 nan 0.000 0.399 81 V N 3.412 123.199 119.914 -0.211 0.000 2.333 81 V HA 0.281 4.397 4.120 -0.007 0.000 0.274 81 V C 0.533 176.372 176.094 -0.425 0.000 1.028 81 V CA -0.353 61.751 62.300 -0.327 0.000 0.851 81 V CB 1.401 33.030 31.823 -0.323 0.000 1.000 81 V HN 0.585 nan 8.190 nan 0.000 0.456 82 T N 3.653 117.949 114.554 -0.430 0.000 2.940 82 T HA 0.658 5.004 4.350 -0.007 0.000 0.288 82 T C -0.362 174.043 174.700 -0.492 0.000 1.045 82 T CA -0.284 61.596 62.100 -0.367 0.000 1.018 82 T CB 1.195 70.039 68.868 -0.040 0.000 1.151 82 T HN 0.323 nan 8.240 nan 0.000 0.529 83 F N 0.912 120.925 119.950 0.104 0.000 2.764 83 F HA 0.470 4.994 4.527 -0.006 0.000 0.310 83 F C 0.565 176.473 175.800 0.180 0.000 1.124 83 F CA -0.611 57.468 58.000 0.131 0.000 1.252 83 F CB 0.564 39.614 39.000 0.083 0.000 1.010 83 F HN 0.460 nan 8.300 nan 0.000 0.518 84 E N 2.486 122.877 120.200 0.318 0.000 2.244 84 E HA 0.284 4.630 4.350 -0.007 0.000 0.260 84 E C -2.466 174.262 176.600 0.214 0.000 0.884 84 E CA -2.012 54.532 56.400 0.239 0.000 0.777 84 E CB 2.255 32.050 29.700 0.159 0.000 1.197 84 E HN -0.085 nan 8.360 nan 0.000 0.416 85 P HA 0.185 nan 4.420 nan 0.000 0.274 85 P C -2.617 174.855 177.300 0.287 0.000 1.237 85 P CA -1.587 61.581 63.100 0.113 0.000 0.793 85 P CB 0.162 31.847 31.700 -0.024 0.000 0.977 86 P HA 0.010 nan 4.420 nan 0.000 0.271 86 P C -0.464 177.048 177.300 0.353 0.000 1.220 86 P CA -0.117 63.168 63.100 0.308 0.000 0.768 86 P CB 0.450 32.262 31.700 0.186 0.000 0.848 87 W N 4.878 126.328 121.300 0.250 0.000 2.170 87 W HA 0.308 4.963 4.660 -0.008 0.000 0.336 87 W C -0.025 176.574 176.519 0.133 0.000 1.283 87 W CA 1.003 58.482 57.345 0.224 0.000 1.224 87 W CB 0.798 30.378 29.460 0.200 0.000 1.132 87 W HN 0.505 nan 8.180 nan 0.000 0.571 88 T N 2.239 116.381 114.554 -0.686 0.000 2.864 88 T HA 0.296 4.643 4.350 -0.007 0.000 0.299 88 T C 0.461 174.216 174.700 -1.575 0.000 1.166 88 T CA -0.888 60.737 62.100 -0.791 0.000 1.007 88 T CB 1.058 69.718 68.868 -0.347 0.000 1.219 88 T HN 0.518 nan 8.240 nan 0.000 0.506 89 L N 0.955 121.602 121.223 -0.961 0.000 2.349 89 L HA 0.028 4.365 4.340 -0.007 0.000 0.220 89 L C 3.025 179.699 176.870 -0.327 0.000 1.130 89 L CA 1.340 55.857 54.840 -0.538 0.000 0.791 89 L CB -0.834 41.168 42.059 -0.095 0.000 0.918 89 L HN 0.946 nan 8.230 nan 0.000 0.444 90 A N 0.213 122.828 122.820 -0.340 0.000 2.125 90 A HA -0.166 4.150 4.320 -0.007 0.000 0.219 90 A C 2.304 179.793 177.584 -0.160 0.000 1.156 90 A CA 1.164 53.089 52.037 -0.187 0.000 0.671 90 A CB -0.422 18.482 19.000 -0.161 0.000 0.794 90 A HN 0.381 nan 8.150 nan 0.000 0.459 91 R N -0.675 119.656 120.500 -0.282 0.000 2.313 91 R HA 0.222 4.558 4.340 -0.007 0.000 0.199 91 R C -0.123 176.215 176.300 0.063 0.000 0.958 91 R CA -0.220 55.820 56.100 -0.101 0.000 1.047 91 R CB -0.238 29.995 30.300 -0.112 0.000 0.955 91 R HN 0.438 nan 8.270 nan 0.000 0.481 92 L N 1.528 122.787 121.223 0.060 0.000 2.467 92 L HA 0.029 4.365 4.340 -0.007 0.000 0.270 92 L C 0.953 177.882 176.870 0.099 0.000 1.205 92 L CA -0.102 54.822 54.840 0.140 0.000 0.828 92 L CB 0.611 42.767 42.059 0.162 0.000 1.101 92 L HN 0.161 nan 8.230 nan 0.000 0.479 93 S N 0.245 116.002 115.700 0.094 0.000 2.614 93 S HA 0.063 4.529 4.470 -0.007 0.000 0.265 93 S C 0.742 175.378 174.600 0.061 0.000 1.303 93 S CA -0.620 57.627 58.200 0.080 0.000 1.000 93 S CB 1.561 64.808 63.200 0.079 0.000 0.935 93 S HN 0.635 nan 8.310 nan 0.000 0.551 94 E N 0.890 121.123 120.200 0.054 0.000 2.153 94 E HA -0.139 4.207 4.350 -0.007 0.000 0.194 94 E C 1.877 178.498 176.600 0.035 0.000 0.988 94 E CA 1.587 58.014 56.400 0.045 0.000 0.811 94 E CB -0.227 29.497 29.700 0.040 0.000 0.746 94 E HN 0.780 nan 8.360 nan 0.000 0.466 95 K N -0.449 119.970 120.400 0.032 0.000 2.025 95 K HA -0.094 4.222 4.320 -0.007 0.000 0.207 95 K C 2.040 178.638 176.600 -0.003 0.000 1.049 95 K CA 1.232 57.529 56.287 0.017 0.000 0.933 95 K CB -0.257 32.256 32.500 0.021 0.000 0.714 95 K HN 0.143 nan 8.250 nan 0.000 0.438 96 A N 1.529 124.347 122.820 -0.003 0.000 1.908 96 A HA -0.199 4.117 4.320 -0.007 0.000 0.218 96 A C 2.107 179.654 177.584 -0.063 0.000 1.181 96 A CA 1.688 53.703 52.037 -0.036 0.000 0.627 96 A CB -0.543 18.454 19.000 -0.005 0.000 0.818 96 A HN 0.362 nan 8.150 nan 0.000 0.445 97 R N -0.766 119.734 120.500 -0.000 0.000 2.080 97 R HA -0.151 4.185 4.340 -0.007 0.000 0.236 97 R C 2.512 178.799 176.300 -0.022 0.000 1.137 97 R CA 1.850 57.967 56.100 0.028 0.000 0.943 97 R CB -0.352 30.006 30.300 0.096 0.000 0.846 97 R HN 0.523 nan 8.270 nan 0.000 0.431 98 R N 0.290 120.785 120.500 -0.009 0.000 2.097 98 R HA -0.190 4.146 4.340 -0.007 0.000 0.236 98 R C 2.246 178.513 176.300 -0.055 0.000 1.135 98 R CA 1.743 57.834 56.100 -0.014 0.000 0.934 98 R CB -0.694 29.605 30.300 -0.002 0.000 0.846 98 R HN 0.063 nan 8.270 nan 0.000 0.431 99 L N 0.584 121.761 121.223 -0.076 0.000 2.081 99 L HA -0.199 4.137 4.340 -0.007 0.000 0.212 99 L C 2.181 178.944 176.870 -0.179 0.000 1.080 99 L CA 1.660 56.440 54.840 -0.099 0.000 0.754 99 L CB -0.513 41.495 42.059 -0.086 0.000 0.893 99 L HN 0.213 nan 8.230 nan 0.000 0.433 100 L N -1.219 119.812 121.223 -0.319 0.000 2.492 100 L HA 0.136 4.472 4.340 -0.007 0.000 0.223 100 L C 1.562 178.145 176.870 -0.479 0.000 1.132 100 L CA 0.599 55.073 54.840 -0.609 0.000 0.850 100 L CB -0.555 40.725 42.059 -1.298 0.000 0.966 100 L HN 0.537 nan 8.230 nan 0.000 0.454 101 G N -1.397 107.293 108.800 -0.183 0.000 2.136 101 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.242 101 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.242 101 G C -0.154 174.897 174.900 0.251 0.000 0.989 101 G CA -0.205 44.912 45.100 0.028 0.000 0.682 101 G HN 0.146 nan 8.290 nan 0.000 0.522 102 W N 0.000 121.312 121.300 0.020 0.000 2.388 102 W HA 0.000 4.656 4.660 -0.007 0.000 0.303 102 W CA 0.000 57.354 57.345 0.016 0.000 1.226 102 W CB 0.000 29.471 29.460 0.019 0.000 1.126 102 W HN 0.000 nan 8.180 nan 0.000 0.535