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 3afq_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGDTTITIVG NLTADPELRF TSSGAAVVNF TVASTPRIYD RXXGEWKDGE DATA SEQUENCE ALFLRCNIWR EAAENVAESL TRGARVIVTG RLKQRSFXXX XGEKRTVVEV DATA SEQUENCE EVDEIGPSLR YATAKVNKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 G N -0.072 108.728 108.800 -0.001 0.000 2.978 3 G HA2 0.147 4.115 3.960 0.013 0.000 0.686 3 G HA3 0.147 4.115 3.960 0.013 0.000 0.686 3 G C -0.746 174.154 174.900 -0.000 0.000 1.288 3 G CA 0.395 45.495 45.100 -0.000 0.000 1.026 3 G HN 1.252 nan 8.290 nan 0.000 0.587 4 D N 0.032 120.433 120.400 0.001 0.000 2.549 4 D HA 0.622 5.270 4.640 0.013 0.000 0.251 4 D C 0.994 177.296 176.300 0.002 0.000 1.153 4 D CA 0.128 54.129 54.000 0.001 0.000 0.861 4 D CB 0.996 41.797 40.800 0.001 0.000 1.207 4 D HN 0.737 nan 8.370 nan 0.000 0.543 5 T N -0.188 114.368 114.554 0.002 0.000 3.252 5 T HA 0.196 4.554 4.350 0.013 0.000 0.286 5 T C 0.518 175.221 174.700 0.004 0.000 1.013 5 T CA -0.383 61.719 62.100 0.003 0.000 0.914 5 T CB -0.444 68.426 68.868 0.003 0.000 1.131 5 T HN 0.361 nan 8.240 nan 0.000 0.529 6 T N 1.080 115.637 114.554 0.005 0.000 2.930 6 T HA 0.588 4.946 4.350 0.013 0.000 0.306 6 T C -0.036 174.668 174.700 0.008 0.000 1.045 6 T CA -0.647 61.457 62.100 0.007 0.000 1.134 6 T CB 0.927 69.800 68.868 0.007 0.000 0.961 6 T HN 0.518 nan 8.240 nan 0.000 0.545 7 I N 1.003 121.579 120.570 0.010 0.000 2.865 7 I HA 0.532 4.710 4.170 0.013 0.000 0.302 7 I C -1.005 175.120 176.117 0.013 0.000 1.140 7 I CA -0.734 60.571 61.300 0.010 0.000 1.021 7 I CB 2.509 40.514 38.000 0.008 0.000 1.233 7 I HN 0.752 nan 8.210 nan 0.000 0.427 8 T N 6.968 121.530 114.554 0.012 0.000 2.848 8 T HA 0.621 4.979 4.350 0.013 0.000 0.285 8 T C -0.627 174.081 174.700 0.013 0.000 0.995 8 T CA -0.385 61.724 62.100 0.015 0.000 0.970 8 T CB 1.302 70.177 68.868 0.012 0.000 0.976 8 T HN 0.482 nan 8.240 nan 0.000 0.441 9 I N -0.540 120.041 120.570 0.018 0.000 2.828 9 I HA 0.902 5.080 4.170 0.013 0.000 0.302 9 I C -1.322 174.805 176.117 0.017 0.000 1.101 9 I CA -1.410 59.898 61.300 0.014 0.000 1.031 9 I CB 2.190 40.198 38.000 0.013 0.000 1.231 9 I HN 0.245 nan 8.210 nan 0.000 0.427 10 V N 3.563 123.481 119.914 0.007 0.000 2.444 10 V HA 0.928 5.056 4.120 0.013 0.000 0.294 10 V C 0.377 176.471 176.094 0.001 0.000 1.022 10 V CA 0.056 62.360 62.300 0.006 0.000 0.850 10 V CB 0.899 32.721 31.823 -0.000 0.000 0.992 10 V HN 1.164 nan 8.190 nan 0.000 0.426 11 G N 3.847 112.650 108.800 0.005 0.000 2.634 11 G HA2 0.444 4.411 3.960 0.013 0.000 0.309 11 G HA3 0.444 4.411 3.960 0.013 0.000 0.309 11 G C -1.753 173.148 174.900 0.001 0.000 1.299 11 G CA -0.752 44.342 45.100 -0.011 0.000 0.798 11 G HN 0.493 nan 8.290 nan 0.000 0.490 12 N N 0.510 119.202 118.700 -0.012 0.000 2.314 12 N HA 0.378 5.125 4.740 0.013 0.000 0.294 12 N C -0.356 175.162 175.510 0.013 0.000 1.029 12 N CA -0.535 52.514 53.050 -0.001 0.000 0.845 12 N CB 2.626 41.110 38.487 -0.005 0.000 1.321 12 N HN 0.341 nan 8.380 nan 0.000 0.481 13 L N 1.271 122.504 121.223 0.017 0.000 2.525 13 L HA -0.007 4.341 4.340 0.013 0.000 0.278 13 L C 2.051 178.955 176.870 0.057 0.000 1.218 13 L CA 0.187 55.055 54.840 0.047 0.000 0.878 13 L CB 0.170 42.218 42.059 -0.019 0.000 1.127 13 L HN 0.726 nan 8.230 nan 0.000 0.492 14 T N -0.876 113.739 114.554 0.102 0.000 3.043 14 T HA 0.318 4.676 4.350 0.013 0.000 0.263 14 T C 0.520 175.267 174.700 0.078 0.000 1.094 14 T CA 0.445 62.613 62.100 0.114 0.000 1.127 14 T CB 0.279 69.257 68.868 0.182 0.000 0.905 14 T HN 0.700 nan 8.240 nan 0.000 0.490 15 A N 0.453 123.313 122.820 0.066 0.000 2.586 15 A HA 0.557 4.885 4.320 0.013 0.000 0.290 15 A C -1.702 175.897 177.584 0.024 0.000 1.086 15 A CA -0.972 51.089 52.037 0.041 0.000 0.665 15 A CB 0.509 19.535 19.000 0.042 0.000 1.279 15 A HN 0.123 nan 8.150 nan 0.000 0.423 16 D N 1.553 121.957 120.400 0.007 0.000 2.506 16 D HA 0.333 4.981 4.640 0.013 0.000 0.234 16 D C -2.227 174.068 176.300 -0.009 0.000 1.143 16 D CA 0.177 54.170 54.000 -0.012 0.000 0.871 16 D CB 0.128 40.922 40.800 -0.011 0.000 1.190 16 D HN 0.158 nan 8.370 nan 0.000 0.459 17 P HA 0.029 nan 4.420 nan 0.000 0.265 17 P C -0.366 176.925 177.300 -0.015 0.000 1.193 17 P CA 0.175 63.255 63.100 -0.033 0.000 0.765 17 P CB 0.456 32.089 31.700 -0.112 0.000 0.823 18 E N 3.450 123.655 120.200 0.009 0.000 2.055 18 E HA 0.299 4.657 4.350 0.013 0.000 0.274 18 E C -1.271 175.291 176.600 -0.064 0.000 0.949 18 E CA -0.665 55.724 56.400 -0.018 0.000 0.775 18 E CB -0.098 29.597 29.700 -0.007 0.000 1.097 18 E HN 0.136 nan 8.360 nan 0.000 0.404 19 L N 5.345 126.517 121.223 -0.085 0.000 2.350 19 L HA 0.547 4.895 4.340 0.013 0.000 0.275 19 L C -0.293 176.469 176.870 -0.180 0.000 1.099 19 L CA 0.259 54.997 54.840 -0.170 0.000 0.808 19 L CB 0.381 42.343 42.059 -0.162 0.000 1.149 19 L HN 0.754 nan 8.230 nan 0.000 0.442 20 R N 2.212 122.516 120.500 -0.327 0.000 2.733 20 R HA 0.651 4.998 4.340 0.013 0.000 0.272 20 R C -1.502 174.512 176.300 -0.476 0.000 1.029 20 R CA -0.842 55.119 56.100 -0.233 0.000 0.888 20 R CB 0.773 31.017 30.300 -0.093 0.000 1.251 20 R HN 0.354 nan 8.270 nan 0.000 0.464 21 F N -0.526 119.404 119.950 -0.033 0.000 2.790 21 F HA 0.731 5.265 4.527 0.012 0.000 0.386 21 F C 0.523 176.324 175.800 0.001 0.000 1.206 21 F CA -0.218 57.773 58.000 -0.014 0.000 1.109 21 F CB 2.021 41.026 39.000 0.007 0.000 1.469 21 F HN 0.878 nan 8.300 nan 0.000 0.513 22 T N -3.715 111.004 114.554 0.275 0.000 2.716 22 T HA 0.300 4.658 4.350 0.013 0.000 0.286 22 T C 0.533 175.327 174.700 0.157 0.000 1.052 22 T CA -0.285 61.925 62.100 0.183 0.000 1.024 22 T CB 0.953 69.947 68.868 0.210 0.000 1.349 22 T HN 0.315 nan 8.240 nan 0.000 0.525 23 S N 1.171 116.944 115.700 0.121 0.000 2.381 23 S HA -0.190 4.288 4.470 0.013 0.000 0.230 23 S C 2.241 176.891 174.600 0.083 0.000 1.052 23 S CA 2.135 60.387 58.200 0.087 0.000 1.068 23 S CB -1.039 62.206 63.200 0.075 0.000 0.918 23 S HN 0.777 nan 8.310 nan 0.000 0.448 24 S N 0.400 116.163 115.700 0.106 0.000 2.370 24 S HA 0.128 4.606 4.470 0.013 0.000 0.226 24 S C 1.931 176.587 174.600 0.093 0.000 1.033 24 S CA 1.141 59.400 58.200 0.098 0.000 1.011 24 S CB -0.708 62.565 63.200 0.121 0.000 0.852 24 S HN 0.918 nan 8.310 nan 0.000 0.457 25 G N 0.760 109.641 108.800 0.136 0.000 2.184 25 G HA2 -0.052 3.915 3.960 0.013 0.000 0.206 25 G HA3 -0.052 3.915 3.960 0.013 0.000 0.206 25 G C 0.127 175.220 174.900 0.323 0.000 0.995 25 G CA -0.177 44.999 45.100 0.127 0.000 0.651 25 G HN 0.952 nan 8.290 nan 0.000 0.511 26 A N 0.638 123.634 122.820 0.293 0.000 2.492 26 A HA 0.747 5.075 4.320 0.013 0.000 0.254 26 A C 1.075 178.835 177.584 0.293 0.000 1.091 26 A CA 1.165 53.382 52.037 0.300 0.000 0.768 26 A CB 0.214 19.382 19.000 0.279 0.000 1.028 26 A HN 2.094 nan 8.150 nan 0.000 0.498 27 A N 2.437 125.352 122.820 0.158 0.000 2.425 27 A HA 0.556 4.884 4.320 0.013 0.000 0.242 27 A C -0.036 177.376 177.584 -0.286 0.000 1.077 27 A CA -0.043 51.819 52.037 -0.293 0.000 0.781 27 A CB 0.229 19.066 19.000 -0.273 0.000 1.020 27 A HN 1.400 nan 8.150 nan 0.000 0.494 28 V N 1.883 121.497 119.914 -0.500 0.000 2.851 28 V HA 0.476 4.604 4.120 0.013 0.000 0.307 28 V C -0.738 175.079 176.094 -0.461 0.000 1.129 28 V CA -0.532 61.393 62.300 -0.625 0.000 0.932 28 V CB 1.838 33.148 31.823 -0.855 0.000 1.024 28 V HN 0.750 nan 8.190 nan 0.000 0.426 29 V N 3.709 123.401 119.914 -0.369 0.000 2.656 29 V HA 0.625 4.752 4.120 0.013 0.000 0.307 29 V C -0.701 175.315 176.094 -0.129 0.000 1.051 29 V CA -0.740 61.462 62.300 -0.164 0.000 0.893 29 V CB 2.348 34.163 31.823 -0.014 0.000 0.999 29 V HN 0.913 nan 8.190 nan 0.000 0.426 30 N N 3.878 122.534 118.700 -0.072 0.000 2.284 30 N HA 0.760 5.507 4.740 0.013 0.000 0.300 30 N C -1.042 174.497 175.510 0.049 0.000 1.047 30 N CA -0.232 52.746 53.050 -0.120 0.000 0.821 30 N CB 2.737 41.142 38.487 -0.135 0.000 1.337 30 N HN 0.646 nan 8.380 nan 0.000 0.482 31 F N -1.774 118.142 119.950 -0.056 0.000 2.715 31 F HA 0.662 5.195 4.527 0.011 0.000 0.318 31 F C -0.609 175.186 175.800 -0.009 0.000 1.141 31 F CA -0.886 57.096 58.000 -0.032 0.000 0.950 31 F CB 1.284 40.264 39.000 -0.032 0.000 1.374 31 F HN 0.036 nan 8.300 nan 0.000 0.477 32 T N 1.429 116.115 114.554 0.221 0.000 2.841 32 T HA 0.636 4.994 4.350 0.013 0.000 0.283 32 T C -1.152 173.677 174.700 0.215 0.000 1.000 32 T CA -0.619 61.565 62.100 0.141 0.000 0.977 32 T CB 1.926 70.884 68.868 0.151 0.000 0.979 32 T HN 0.577 nan 8.240 nan 0.000 0.446 33 V N 2.536 122.532 119.914 0.136 0.000 2.394 33 V HA 0.684 4.811 4.120 0.013 0.000 0.282 33 V C 0.241 176.291 176.094 -0.075 0.000 1.031 33 V CA -0.932 61.417 62.300 0.082 0.000 0.881 33 V CB 1.301 33.181 31.823 0.094 0.000 0.982 33 V HN 1.065 nan 8.190 nan 0.000 0.451 34 A N 3.805 126.529 122.820 -0.160 0.000 2.294 34 A HA 0.664 4.992 4.320 0.013 0.000 0.316 34 A C 0.173 177.579 177.584 -0.296 0.000 1.359 34 A CA -0.184 51.578 52.037 -0.458 0.000 0.956 34 A CB 0.653 19.397 19.000 -0.427 0.000 1.155 34 A HN 0.757 nan 8.150 nan 0.000 0.544 35 S N 2.100 117.619 115.700 -0.302 0.000 2.454 35 S HA 0.703 5.180 4.470 0.013 0.000 0.306 35 S C -0.055 174.440 174.600 -0.175 0.000 1.100 35 S CA 0.053 58.150 58.200 -0.171 0.000 1.087 35 S CB 0.893 64.031 63.200 -0.103 0.000 1.019 35 S HN 1.249 nan 8.310 nan 0.000 0.480 36 T N 3.216 117.703 114.554 -0.112 0.000 2.864 36 T HA 0.613 4.971 4.350 0.013 0.000 0.310 36 T C -2.684 171.988 174.700 -0.046 0.000 1.040 36 T CA -1.573 60.478 62.100 -0.082 0.000 0.977 36 T CB 0.933 69.758 68.868 -0.072 0.000 0.976 36 T HN 0.493 nan 8.240 nan 0.000 0.459 37 P HA 0.397 nan 4.420 nan 0.000 0.271 37 P C -0.264 177.021 177.300 -0.025 0.000 1.218 37 P CA -0.357 62.732 63.100 -0.018 0.000 0.780 37 P CB 0.390 32.085 31.700 -0.009 0.000 0.901 38 R N 2.961 123.448 120.500 -0.021 0.000 2.346 38 R HA 0.435 4.783 4.340 0.013 0.000 0.309 38 R C 0.226 176.477 176.300 -0.081 0.000 1.119 38 R CA -0.548 55.513 56.100 -0.064 0.000 1.112 38 R CB -0.948 29.311 30.300 -0.069 0.000 1.132 38 R HN 0.515 nan 8.270 nan 0.000 0.538 39 I N 1.527 122.046 120.570 -0.085 0.000 2.519 39 I HA 0.305 4.483 4.170 0.013 0.000 0.287 39 I C -0.333 175.718 176.117 -0.109 0.000 1.047 39 I CA -0.704 60.574 61.300 -0.035 0.000 1.381 39 I CB 1.109 39.101 38.000 -0.013 0.000 1.417 39 I HN 0.523 nan 8.210 nan 0.000 0.540 40 Y N 4.444 124.746 120.300 0.002 0.000 2.331 40 Y HA 0.371 4.929 4.550 0.014 0.000 0.338 40 Y C -0.189 175.713 175.900 0.002 0.000 0.976 40 Y CA -0.458 57.644 58.100 0.002 0.000 1.137 40 Y CB 1.020 39.481 38.460 0.002 0.000 1.172 40 Y HN 0.637 nan 8.280 nan 0.000 0.478 41 D N 1.252 121.737 120.400 0.142 0.000 2.643 41 D HA 0.735 5.383 4.640 0.013 0.000 0.283 41 D C -0.756 175.594 176.300 0.082 0.000 1.242 41 D CA -0.750 53.310 54.000 0.099 0.000 0.863 41 D CB 0.866 41.699 40.800 0.054 0.000 1.382 41 D HN 0.559 nan 8.370 nan 0.000 0.444 46 E N -1.856 118.429 120.200 0.142 0.000 3.287 46 E HA 0.457 4.815 4.350 0.013 0.000 0.355 46 E C -0.130 176.400 176.600 -0.117 0.000 1.027 46 E CA 0.388 56.814 56.400 0.043 0.000 0.840 46 E CB -1.042 28.668 29.700 0.015 0.000 1.273 46 E HN 2.131 nan 8.360 nan 0.000 0.458 47 W N -0.024 121.109 121.300 -0.278 0.000 2.345 47 W HA 0.489 5.157 4.660 0.013 0.000 0.346 47 W C 1.078 177.440 176.519 -0.261 0.000 1.243 47 W CA 1.308 58.360 57.345 -0.488 0.000 1.327 47 W CB -0.256 28.980 29.460 -0.374 0.000 1.187 47 W HN 2.067 nan 8.180 nan 0.000 0.588 48 K N 1.198 121.449 120.400 -0.247 0.000 2.608 48 K HA 0.321 4.649 4.320 0.013 0.000 0.209 48 K C 0.601 177.142 176.600 -0.098 0.000 1.369 48 K CA 0.853 57.059 56.287 -0.135 0.000 1.029 48 K CB -0.708 31.729 32.500 -0.105 0.000 1.139 48 K HN 0.977 nan 8.250 nan 0.000 0.623 49 D N -0.994 119.342 120.400 -0.107 0.000 3.452 49 D HA -0.163 4.485 4.640 0.013 0.000 0.164 49 D C 0.685 176.954 176.300 -0.052 0.000 1.074 49 D CA 2.852 56.810 54.000 -0.070 0.000 1.069 49 D CB -1.196 39.574 40.800 -0.051 0.000 0.527 49 D HN 1.631 nan 8.370 nan 0.000 0.558 50 G N -0.561 108.219 108.800 -0.034 0.000 2.335 50 G HA2 0.229 4.197 3.960 0.013 0.000 0.592 50 G HA3 0.229 4.197 3.960 0.013 0.000 0.592 50 G C -1.176 173.717 174.900 -0.010 0.000 1.442 50 G CA -0.056 45.032 45.100 -0.020 0.000 0.976 50 G HN 0.357 nan 8.290 nan 0.000 0.652 51 E N 0.013 120.216 120.200 0.004 0.000 2.765 51 E HA 0.367 4.724 4.350 0.013 0.000 0.256 51 E C 1.175 177.784 176.600 0.015 0.000 0.935 51 E CA 0.920 57.334 56.400 0.024 0.000 0.954 51 E CB 0.614 30.336 29.700 0.036 0.000 0.908 51 E HN 1.241 nan 8.360 nan 0.000 0.500 52 A N 3.623 126.460 122.820 0.028 0.000 2.498 52 A HA 0.185 4.513 4.320 0.013 0.000 0.239 52 A C -0.063 177.491 177.584 -0.050 0.000 1.068 52 A CA -0.280 51.717 52.037 -0.066 0.000 0.766 52 A CB 0.180 19.130 19.000 -0.084 0.000 1.003 52 A HN 0.459 nan 8.150 nan 0.000 0.497 53 L N 2.015 123.109 121.223 -0.215 0.000 2.317 53 L HA 0.780 5.128 4.340 0.013 0.000 0.281 53 L C -1.371 175.288 176.870 -0.351 0.000 1.024 53 L CA -0.251 54.520 54.840 -0.116 0.000 0.810 53 L CB 1.011 43.024 42.059 -0.077 0.000 1.240 53 L HN 0.497 nan 8.230 nan 0.000 0.427 54 F N 5.831 125.771 119.950 -0.017 0.000 2.434 54 F HA 0.521 5.062 4.527 0.023 0.000 0.355 54 F C -0.622 175.156 175.800 -0.036 0.000 1.115 54 F CA -0.440 57.547 58.000 -0.022 0.000 1.010 54 F CB 1.183 40.165 39.000 -0.029 0.000 1.234 54 F HN 0.204 nan 8.300 nan 0.000 0.439 55 L N 3.520 124.784 121.223 0.068 0.000 2.313 55 L HA 0.582 4.930 4.340 0.013 0.000 0.283 55 L C 0.036 176.888 176.870 -0.030 0.000 1.013 55 L CA -1.001 53.847 54.840 0.013 0.000 0.816 55 L CB 1.868 43.919 42.059 -0.013 0.000 1.236 55 L HN 0.458 nan 8.230 nan 0.000 0.419 56 R N 1.925 122.381 120.500 -0.072 0.000 2.298 56 R HA 0.454 4.802 4.340 0.013 0.000 0.310 56 R C -1.251 174.892 176.300 -0.262 0.000 1.068 56 R CA -0.018 55.988 56.100 -0.157 0.000 0.957 56 R CB 0.509 30.731 30.300 -0.130 0.000 1.003 56 R HN 0.670 nan 8.270 nan 0.000 0.454 57 C N 3.893 122.865 119.300 -0.546 0.000 2.561 57 C HA 0.617 5.085 4.460 0.013 0.000 0.319 57 C C -0.974 173.590 174.990 -0.709 0.000 1.198 57 C CA -1.148 57.475 59.018 -0.660 0.000 1.665 57 C CB 1.681 28.897 27.740 -0.874 0.000 2.258 57 C HN 0.835 nan 8.230 nan 0.000 0.493 58 N N 1.741 120.241 118.700 -0.333 0.000 2.296 58 N HA 0.684 5.432 4.740 0.013 0.000 0.294 58 N C -1.359 174.134 175.510 -0.028 0.000 1.033 58 N CA -0.239 52.689 53.050 -0.204 0.000 0.839 58 N CB 2.566 41.039 38.487 -0.024 0.000 1.395 58 N HN 0.786 nan 8.380 nan 0.000 0.479 59 I N 0.786 121.324 120.570 -0.054 0.000 2.582 59 I HA 0.532 4.710 4.170 0.013 0.000 0.292 59 I C -1.529 174.544 176.117 -0.074 0.000 1.066 59 I CA -0.679 60.692 61.300 0.117 0.000 1.053 59 I CB 1.554 39.690 38.000 0.227 0.000 1.241 59 I HN 0.424 nan 8.210 nan 0.000 0.421 60 W N 6.790 128.105 121.300 0.024 0.000 2.655 60 W HA 0.779 5.449 4.660 0.017 0.000 0.358 60 W C 0.444 176.967 176.519 0.007 0.000 1.100 60 W CA -0.028 57.320 57.345 0.006 0.000 1.195 60 W CB 0.800 30.265 29.460 0.008 0.000 1.403 60 W HN 0.608 nan 8.180 nan 0.000 0.589 61 R N -0.037 120.604 120.500 0.235 0.000 3.938 61 R HA -0.317 4.031 4.340 0.013 0.000 0.421 61 R C 1.237 177.592 176.300 0.092 0.000 0.241 61 R CA 1.446 57.641 56.100 0.160 0.000 1.341 61 R CB -1.009 29.390 30.300 0.164 0.000 1.049 61 R HN 0.560 nan 8.270 nan 0.000 0.540 62 E N 0.261 120.512 120.200 0.086 0.000 2.118 62 E HA -0.171 4.187 4.350 0.013 0.000 0.195 62 E C 1.918 178.545 176.600 0.045 0.000 0.992 62 E CA 1.918 58.355 56.400 0.061 0.000 0.804 62 E CB -0.180 29.555 29.700 0.057 0.000 0.741 62 E HN 0.523 nan 8.360 nan 0.000 0.458 63 A N 0.862 123.715 122.820 0.056 0.000 1.933 63 A HA -0.086 4.242 4.320 0.013 0.000 0.218 63 A C 2.352 179.953 177.584 0.030 0.000 1.175 63 A CA 1.777 53.842 52.037 0.047 0.000 0.628 63 A CB -0.763 18.281 19.000 0.072 0.000 0.814 63 A HN 0.298 nan 8.150 nan 0.000 0.444 64 A N 0.036 122.873 122.820 0.029 0.000 1.898 64 A HA -0.158 4.170 4.320 0.013 0.000 0.216 64 A C 1.906 179.459 177.584 -0.052 0.000 1.181 64 A CA 1.531 53.557 52.037 -0.019 0.000 0.620 64 A CB -0.537 18.420 19.000 -0.072 0.000 0.819 64 A HN 0.637 nan 8.150 nan 0.000 0.442 65 E N 0.177 120.355 120.200 -0.036 0.000 2.085 65 E HA -0.223 4.134 4.350 0.013 0.000 0.194 65 E C 1.823 178.409 176.600 -0.022 0.000 0.994 65 E CA 1.495 57.878 56.400 -0.028 0.000 0.801 65 E CB -0.402 29.308 29.700 0.017 0.000 0.743 65 E HN 0.776 nan 8.360 nan 0.000 0.453 66 N N 0.456 119.148 118.700 -0.013 0.000 2.166 66 N HA -0.132 4.615 4.740 0.013 0.000 0.186 66 N C 1.949 177.433 175.510 -0.043 0.000 1.019 66 N CA 0.949 53.988 53.050 -0.018 0.000 0.856 66 N CB 0.031 38.514 38.487 -0.008 0.000 0.993 66 N HN -0.071 nan 8.380 nan 0.000 0.426 67 V N 1.521 121.399 119.914 -0.061 0.000 2.261 67 V HA -0.242 3.886 4.120 0.013 0.000 0.246 67 V C 2.451 178.474 176.094 -0.118 0.000 1.047 67 V CA 1.967 64.199 62.300 -0.113 0.000 1.015 67 V CB -0.988 30.742 31.823 -0.155 0.000 0.642 67 V HN 0.350 nan 8.190 nan 0.000 0.446 68 A N -0.476 122.287 122.820 -0.095 0.000 1.917 68 A HA -0.332 3.996 4.320 0.013 0.000 0.219 68 A C 2.302 179.851 177.584 -0.057 0.000 1.182 68 A CA 2.367 54.356 52.037 -0.080 0.000 0.633 68 A CB -0.567 18.389 19.000 -0.073 0.000 0.819 68 A HN 0.660 nan 8.150 nan 0.000 0.448 69 E N -0.716 119.458 120.200 -0.044 0.000 2.152 69 E HA -0.091 4.267 4.350 0.013 0.000 0.192 69 E C 1.971 178.550 176.600 -0.035 0.000 0.983 69 E CA 1.200 57.584 56.400 -0.028 0.000 0.818 69 E CB 0.042 29.733 29.700 -0.014 0.000 0.758 69 E HN 0.598 nan 8.360 nan 0.000 0.467 70 S N 0.185 115.856 115.700 -0.048 0.000 2.412 70 S HA 0.154 4.632 4.470 0.013 0.000 0.223 70 S C 0.874 175.437 174.600 -0.061 0.000 1.048 70 S CA 0.034 58.205 58.200 -0.049 0.000 0.954 70 S CB 0.209 63.379 63.200 -0.050 0.000 0.840 70 S HN 0.122 nan 8.310 nan 0.000 0.503 71 L N 1.842 123.011 121.223 -0.090 0.000 2.399 71 L HA 0.534 4.882 4.340 0.013 0.000 0.265 71 L C 0.518 177.336 176.870 -0.088 0.000 1.089 71 L CA -0.474 54.303 54.840 -0.105 0.000 0.802 71 L CB 1.331 43.287 42.059 -0.171 0.000 1.180 71 L HN 0.250 nan 8.230 nan 0.000 0.454 72 T N -1.677 112.833 114.554 -0.073 0.000 2.812 72 T HA 0.476 4.834 4.350 0.013 0.000 0.294 72 T C -0.440 174.234 174.700 -0.044 0.000 1.159 72 T CA -1.123 60.946 62.100 -0.051 0.000 1.008 72 T CB 1.596 70.444 68.868 -0.032 0.000 1.289 72 T HN 0.676 nan 8.240 nan 0.000 0.514 73 R N 0.061 120.547 120.500 -0.024 0.000 2.756 73 R HA 0.468 4.815 4.340 0.013 0.000 0.264 73 R C 1.389 177.684 176.300 -0.007 0.000 1.026 73 R CA 1.055 57.150 56.100 -0.008 0.000 1.121 73 R CB -0.773 29.529 30.300 0.004 0.000 0.999 73 R HN 1.750 nan 8.270 nan 0.000 0.449 74 G N 0.796 109.597 108.800 0.001 0.000 2.245 74 G HA2 -0.349 3.619 3.960 0.013 0.000 0.264 74 G HA3 -0.349 3.619 3.960 0.013 0.000 0.264 74 G C 0.337 175.235 174.900 -0.004 0.000 0.985 74 G CA 0.247 45.346 45.100 -0.000 0.000 0.625 74 G HN 1.109 nan 8.290 nan 0.000 0.536 75 A N 0.296 123.106 122.820 -0.016 0.000 2.440 75 A HA 0.619 4.947 4.320 0.013 0.000 0.251 75 A C 0.773 178.349 177.584 -0.013 0.000 1.089 75 A CA 0.564 52.589 52.037 -0.020 0.000 0.779 75 A CB 0.255 19.227 19.000 -0.048 0.000 1.022 75 A HN 0.743 nan 8.150 nan 0.000 0.492 76 R N 2.204 122.708 120.500 0.008 0.000 2.202 76 R HA 0.471 4.819 4.340 0.013 0.000 0.334 76 R C -0.614 175.686 176.300 -0.001 0.000 1.036 76 R CA -0.212 55.902 56.100 0.023 0.000 0.878 76 R CB 0.334 30.680 30.300 0.076 0.000 1.067 76 R HN 0.700 nan 8.270 nan 0.000 0.457 77 V N 2.335 122.246 119.914 -0.006 0.000 2.960 77 V HA 0.633 4.761 4.120 0.013 0.000 0.315 77 V C -0.193 175.903 176.094 0.003 0.000 1.087 77 V CA -1.081 61.210 62.300 -0.015 0.000 0.982 77 V CB 2.107 33.907 31.823 -0.038 0.000 1.039 77 V HN 0.644 nan 8.190 nan 0.000 0.437 78 I N 2.264 122.836 120.570 0.003 0.000 2.382 78 I HA 0.542 4.720 4.170 0.013 0.000 0.285 78 I C -0.844 175.293 176.117 0.033 0.000 1.007 78 I CA -0.712 60.596 61.300 0.012 0.000 1.142 78 I CB 1.805 39.805 38.000 -0.000 0.000 1.289 78 I HN 0.401 nan 8.210 nan 0.000 0.453 79 V N 4.713 124.659 119.914 0.054 0.000 2.459 79 V HA 0.541 4.668 4.120 0.013 0.000 0.295 79 V C 0.254 176.382 176.094 0.058 0.000 1.029 79 V CA -0.435 61.914 62.300 0.083 0.000 0.874 79 V CB 2.024 33.934 31.823 0.144 0.000 0.985 79 V HN 0.839 nan 8.190 nan 0.000 0.438 80 T N 1.155 115.743 114.554 0.056 0.000 2.885 80 T HA 0.961 5.319 4.350 0.013 0.000 0.285 80 T C -0.005 174.723 174.700 0.046 0.000 1.019 80 T CA -0.023 62.102 62.100 0.041 0.000 1.010 80 T CB 2.103 70.990 68.868 0.031 0.000 1.022 80 T HN 1.292 nan 8.240 nan 0.000 0.466 81 G N 1.441 110.262 108.800 0.034 0.000 2.356 81 G HA2 0.543 4.511 3.960 0.013 0.000 0.281 81 G HA3 0.543 4.511 3.960 0.013 0.000 0.281 81 G C -1.822 173.090 174.900 0.021 0.000 1.246 81 G CA -1.093 44.026 45.100 0.033 0.000 0.889 81 G HN 0.949 nan 8.290 nan 0.000 0.486 82 R N -0.241 120.270 120.500 0.019 0.000 2.686 82 R HA 0.687 5.034 4.340 0.013 0.000 0.286 82 R C -0.830 175.475 176.300 0.009 0.000 0.969 82 R CA -0.946 55.160 56.100 0.011 0.000 0.898 82 R CB 2.072 32.377 30.300 0.007 0.000 1.183 82 R HN 0.404 nan 8.270 nan 0.000 0.456 83 L N 2.731 123.957 121.223 0.005 0.000 2.360 83 L HA 0.304 4.652 4.340 0.013 0.000 0.276 83 L C 0.330 177.203 176.870 0.005 0.000 1.121 83 L CA 0.169 55.011 54.840 0.003 0.000 0.845 83 L CB 0.514 42.574 42.059 0.002 0.000 1.143 83 L HN 0.525 nan 8.230 nan 0.000 0.452 84 K N 3.051 123.455 120.400 0.007 0.000 2.350 84 K HA 0.479 4.806 4.320 0.013 0.000 0.241 84 K C -1.063 175.544 176.600 0.012 0.000 0.994 84 K CA -0.884 55.410 56.287 0.011 0.000 0.839 84 K CB 2.556 35.067 32.500 0.019 0.000 1.244 84 K HN 0.460 nan 8.250 nan 0.000 0.443 85 Q N 1.729 121.539 119.800 0.016 0.000 2.333 85 Q HA 0.287 4.634 4.340 0.013 0.000 0.267 85 Q C -1.084 174.935 176.000 0.031 0.000 1.012 85 Q CA -0.705 55.111 55.803 0.021 0.000 0.824 85 Q CB 1.640 30.389 28.738 0.019 0.000 1.290 85 Q HN 0.556 nan 8.270 nan 0.000 0.449 86 R N -0.045 120.481 120.500 0.043 0.000 2.930 86 R HA 0.713 5.060 4.340 0.013 0.000 0.257 86 R C -1.098 175.251 176.300 0.081 0.000 1.107 86 R CA -0.954 55.183 56.100 0.061 0.000 0.999 86 R CB 1.153 31.498 30.300 0.075 0.000 1.209 86 R HN 0.506 nan 8.270 nan 0.000 0.486 87 S N 0.617 116.370 115.700 0.089 0.000 2.520 87 S HA 0.367 4.845 4.470 0.013 0.000 0.324 87 S C -0.656 174.023 174.600 0.132 0.000 1.069 87 S CA -0.825 57.432 58.200 0.094 0.000 1.121 87 S CB 0.249 63.480 63.200 0.051 0.000 0.971 87 S HN 0.487 nan 8.310 nan 0.000 0.463 94 E N 1.370 121.570 120.200 -0.000 0.000 3.203 94 E HA 0.237 4.595 4.350 0.013 0.000 0.200 94 E C 0.403 176.984 176.600 -0.033 0.000 1.089 94 E CA -0.004 56.384 56.400 -0.019 0.000 1.430 94 E CB 0.530 30.218 29.700 -0.020 0.000 1.328 94 E HN 0.233 nan 8.360 nan 0.000 0.580 95 K N 1.437 121.827 120.400 -0.017 0.000 2.357 95 K HA 0.371 4.699 4.320 0.013 0.000 0.251 95 K C -0.528 176.091 176.600 0.032 0.000 1.069 95 K CA -0.218 56.062 56.287 -0.013 0.000 0.994 95 K CB 1.237 33.728 32.500 -0.015 0.000 1.411 95 K HN 0.049 nan 8.250 nan 0.000 0.450 96 R N 0.991 121.535 120.500 0.074 0.000 2.582 96 R HA 0.230 4.577 4.340 0.013 0.000 0.271 96 R C 0.361 176.753 176.300 0.153 0.000 1.078 96 R CA -0.264 55.913 56.100 0.129 0.000 1.127 96 R CB -0.176 30.245 30.300 0.203 0.000 1.038 96 R HN 0.644 nan 8.270 nan 0.000 0.500 97 T N -1.720 112.896 114.554 0.104 0.000 2.823 97 T HA 0.604 4.962 4.350 0.013 0.000 0.279 97 T C -0.660 174.073 174.700 0.055 0.000 0.998 97 T CA -0.725 61.425 62.100 0.083 0.000 0.994 97 T CB 1.573 70.472 68.868 0.051 0.000 0.960 97 T HN 0.877 nan 8.240 nan 0.000 0.448 98 V N 3.449 123.387 119.914 0.040 0.000 2.623 98 V HA 0.518 4.646 4.120 0.013 0.000 0.304 98 V C -0.639 175.449 176.094 -0.010 0.000 1.054 98 V CA -0.792 61.500 62.300 -0.013 0.000 0.882 98 V CB 2.044 33.810 31.823 -0.095 0.000 1.002 98 V HN 0.984 nan 8.190 nan 0.000 0.424 99 V N 7.128 127.034 119.914 -0.015 0.000 2.508 99 V HA 0.418 4.546 4.120 0.013 0.000 0.281 99 V C 0.300 176.381 176.094 -0.023 0.000 1.041 99 V CA 0.023 62.317 62.300 -0.010 0.000 1.016 99 V CB 0.776 32.596 31.823 -0.005 0.000 0.984 99 V HN 0.937 nan 8.190 nan 0.000 0.478 100 E N 2.968 123.157 120.200 -0.020 0.000 2.359 100 E HA 0.621 4.979 4.350 0.013 0.000 0.266 100 E C -1.528 175.055 176.600 -0.029 0.000 0.920 100 E CA -0.956 55.422 56.400 -0.036 0.000 0.788 100 E CB 2.716 32.397 29.700 -0.033 0.000 1.279 100 E HN 0.383 nan 8.360 nan 0.000 0.438 101 V N 1.940 121.822 119.914 -0.053 0.000 2.394 101 V HA 0.113 4.240 4.120 0.013 0.000 0.282 101 V C 0.007 176.089 176.094 -0.019 0.000 1.031 101 V CA -0.615 61.664 62.300 -0.035 0.000 0.881 101 V CB 1.312 33.108 31.823 -0.046 0.000 0.982 101 V HN 0.557 nan 8.190 nan 0.000 0.451 102 E N 3.631 123.845 120.200 0.022 0.000 1.892 102 E HA 0.158 4.516 4.350 0.013 0.000 0.271 102 E C -0.154 176.489 176.600 0.072 0.000 1.146 102 E CA -0.211 56.229 56.400 0.067 0.000 1.096 102 E CB 0.946 30.679 29.700 0.056 0.000 1.155 102 E HN 0.504 nan 8.360 nan 0.000 0.458 103 V N 2.776 122.735 119.914 0.076 0.000 2.780 103 V HA -0.215 3.912 4.120 0.013 0.000 0.301 103 V C 1.424 177.585 176.094 0.111 0.000 1.168 103 V CA 1.176 63.540 62.300 0.107 0.000 1.305 103 V CB 0.210 32.135 31.823 0.170 0.000 0.858 103 V HN 0.561 nan 8.190 nan 0.000 0.502 104 D N 2.628 123.080 120.400 0.086 0.000 2.615 104 D HA 0.103 4.751 4.640 0.013 0.000 0.259 104 D C 0.436 176.777 176.300 0.068 0.000 0.999 104 D CA 0.492 54.533 54.000 0.068 0.000 0.938 104 D CB 0.594 41.421 40.800 0.045 0.000 1.121 104 D HN 0.645 nan 8.370 nan 0.000 0.487 105 E N 0.161 120.400 120.200 0.066 0.000 2.343 105 E HA 0.394 4.752 4.350 0.013 0.000 0.278 105 E C -1.176 175.461 176.600 0.062 0.000 0.910 105 E CA -0.632 55.801 56.400 0.055 0.000 0.757 105 E CB 2.732 32.454 29.700 0.037 0.000 1.218 105 E HN 0.214 nan 8.360 nan 0.000 0.435 106 I N 0.363 120.962 120.570 0.049 0.000 2.802 106 I HA 0.770 4.948 4.170 0.013 0.000 0.298 106 I C -0.986 175.130 176.117 -0.001 0.000 1.176 106 I CA -0.407 60.915 61.300 0.036 0.000 1.025 106 I CB 2.164 40.193 38.000 0.047 0.000 1.243 106 I HN 0.621 nan 8.210 nan 0.000 0.424 107 G N 4.936 113.727 108.800 -0.014 0.000 2.623 107 G HA2 0.562 4.530 3.960 0.013 0.000 0.290 107 G HA3 0.562 4.530 3.960 0.013 0.000 0.290 107 G C -3.362 171.517 174.900 -0.034 0.000 1.437 107 G CA -0.927 44.157 45.100 -0.028 0.000 0.798 107 G HN 0.296 nan 8.290 nan 0.000 0.488 108 P HA 0.316 nan 4.420 nan 0.000 0.287 108 P C 0.082 177.365 177.300 -0.027 0.000 1.307 108 P CA -0.230 62.850 63.100 -0.033 0.000 0.777 108 P CB 1.526 33.207 31.700 -0.032 0.000 0.883 109 S N 3.692 119.377 115.700 -0.026 0.000 2.546 109 S HA 0.044 4.522 4.470 0.013 0.000 0.290 109 S C 1.003 175.574 174.600 -0.050 0.000 1.262 109 S CA -0.304 57.871 58.200 -0.042 0.000 1.083 109 S CB -0.567 62.604 63.200 -0.049 0.000 0.859 109 S HN 0.314 nan 8.310 nan 0.000 0.495 110 L N 5.304 126.491 121.223 -0.059 0.000 2.713 110 L HA 0.156 4.504 4.340 0.013 0.000 0.245 110 L C 2.338 179.144 176.870 -0.106 0.000 1.169 110 L CA 0.102 54.907 54.840 -0.058 0.000 0.962 110 L CB -0.471 41.562 42.059 -0.044 0.000 1.161 110 L HN 0.693 nan 8.230 nan 0.000 0.427 111 R N -0.039 120.342 120.500 -0.198 0.000 2.119 111 R HA -0.097 4.250 4.340 0.013 0.000 0.222 111 R C 0.845 176.831 176.300 -0.524 0.000 1.088 111 R CA 1.327 57.175 56.100 -0.420 0.000 0.984 111 R CB 0.175 30.100 30.300 -0.625 0.000 0.884 111 R HN 0.383 nan 8.270 nan 0.000 0.447 112 Y N -1.241 119.053 120.300 -0.010 0.000 2.707 112 Y HA 0.512 5.070 4.550 0.013 0.000 0.249 112 Y C -0.133 175.760 175.900 -0.011 0.000 1.166 112 Y CA -0.501 57.593 58.100 -0.010 0.000 1.184 112 Y CB 1.511 39.964 38.460 -0.011 0.000 1.240 112 Y HN 0.102 nan 8.280 nan 0.000 0.547 113 A N 0.087 122.958 122.820 0.085 0.000 2.586 113 A HA 0.685 5.013 4.320 0.013 0.000 0.290 113 A C -0.487 177.109 177.584 0.019 0.000 1.086 113 A CA -0.469 51.600 52.037 0.053 0.000 0.665 113 A CB 0.781 19.811 19.000 0.050 0.000 1.279 113 A HN 0.036 nan 8.150 nan 0.000 0.423 114 T N -1.447 113.115 114.554 0.013 0.000 2.949 114 T HA 0.940 5.297 4.350 0.013 0.000 0.287 114 T C -0.160 174.540 174.700 -0.001 0.000 1.034 114 T CA -0.116 61.986 62.100 0.003 0.000 1.018 114 T CB 1.766 70.636 68.868 0.004 0.000 1.135 114 T HN 2.370 nan 8.240 nan 0.000 0.532 115 A N -0.141 122.676 122.820 -0.005 0.000 2.549 115 A HA 0.829 5.157 4.320 0.013 0.000 0.297 115 A C -0.363 177.217 177.584 -0.007 0.000 1.061 115 A CA -0.848 51.185 52.037 -0.007 0.000 0.690 115 A CB 0.891 19.884 19.000 -0.011 0.000 1.287 115 A HN 1.375 nan 8.150 nan 0.000 0.402 116 K N 1.145 121.541 120.400 -0.007 0.000 2.263 116 K HA 0.610 4.938 4.320 0.013 0.000 0.282 116 K C -0.492 176.104 176.600 -0.007 0.000 1.089 116 K CA -0.306 55.978 56.287 -0.006 0.000 0.907 116 K CB 0.551 33.048 32.500 -0.004 0.000 1.148 116 K HN 1.012 nan 8.250 nan 0.000 0.470 117 V N 2.851 122.761 119.914 -0.006 0.000 2.509 117 V HA 0.398 4.526 4.120 0.013 0.000 0.284 117 V C -0.157 175.935 176.094 -0.004 0.000 1.047 117 V CA -0.890 61.406 62.300 -0.006 0.000 0.952 117 V CB 1.500 33.319 31.823 -0.007 0.000 0.988 117 V HN 0.968 nan 8.190 nan 0.000 0.469 118 N N 4.249 122.947 118.700 -0.003 0.000 2.519 118 N HA 0.309 5.057 4.740 0.013 0.000 0.286 118 N C -0.473 175.038 175.510 0.000 0.000 1.079 118 N CA -0.496 52.553 53.050 -0.001 0.000 0.878 118 N CB 1.495 39.982 38.487 -0.001 0.000 1.375 118 N HN 0.582 nan 8.380 nan 0.000 0.514 119 K N 0.960 121.362 120.400 0.002 0.000 2.136 119 K HA 0.583 4.911 4.320 0.013 0.000 0.237 119 K C -0.036 176.568 176.600 0.006 0.000 1.048 119 K CA -0.367 55.922 56.287 0.004 0.000 0.880 119 K CB 0.545 33.048 32.500 0.004 0.000 1.105 119 K HN 0.600 nan 8.250 nan 0.000 0.507 120 A N 0.000 122.825 122.820 0.009 0.000 2.254 120 A HA 0.000 4.328 4.320 0.013 0.000 0.244 120 A CA 0.000 52.044 52.037 0.011 0.000 0.836 120 A CB 0.000 19.009 19.000 0.015 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486