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 3jr8_1_B DATA FIRST_RESID 1 DATA SEQUENCE DLWQFGQMIL KETGXKLPFP YYTTYGcYcG WGGQGQPKDA TDRccFVHDc DATA SEQUENCE cYGKLTXXNX cXXXXXKPKT DRYSYSRENG VIIcGEGTXP cEKQIcEcDK DATA SEQUENCE AAAVcFRENL RTYKKRYMAY PDXVLcKKPA EKc 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.470 176.300 0.283 0.000 2.045 1 D CA 0.000 54.094 54.000 0.157 0.000 0.868 1 D CB 0.000 40.871 40.800 0.118 0.000 0.688 2 L N -0.684 120.726 121.223 0.311 0.000 2.083 2 L HA -0.003 4.343 4.340 0.009 0.000 0.209 2 L C 2.024 179.104 176.870 0.350 0.000 1.083 2 L CA 1.183 56.255 54.840 0.385 0.000 0.752 2 L CB -0.343 41.917 42.059 0.335 0.000 0.899 2 L HN 0.530 nan 8.230 nan 0.000 0.433 3 W N 1.120 122.510 121.300 0.149 0.000 2.318 3 W HA -0.264 4.397 4.660 0.002 0.000 0.313 3 W C 2.615 179.204 176.519 0.117 0.000 1.221 3 W CA 1.824 59.233 57.345 0.107 0.000 1.266 3 W CB -0.149 29.348 29.460 0.062 0.000 1.150 3 W HN 0.124 nan 8.180 nan 0.000 0.496 4 Q N -1.206 118.695 119.800 0.168 0.000 2.049 4 Q HA -0.196 4.150 4.340 0.009 0.000 0.198 4 Q C 2.230 178.259 176.000 0.048 0.000 0.971 4 Q CA 1.571 57.376 55.803 0.002 0.000 0.833 4 Q CB -0.862 27.870 28.738 -0.010 0.000 0.896 4 Q HN 0.278 nan 8.270 nan 0.000 0.434 5 F N 1.307 121.291 119.950 0.056 0.000 2.085 5 F HA -0.239 4.295 4.527 0.012 0.000 0.299 5 F C 2.018 177.771 175.800 -0.077 0.000 1.096 5 F CA 1.937 59.953 58.000 0.025 0.000 1.227 5 F CB -0.932 38.136 39.000 0.114 0.000 0.983 5 F HN 0.057 nan 8.300 nan 0.000 0.482 6 G N -0.684 108.003 108.800 -0.189 0.000 2.440 6 G HA2 -0.262 3.704 3.960 0.009 0.000 0.218 6 G HA3 -0.262 3.704 3.960 0.009 0.000 0.218 6 G C 1.435 176.115 174.900 -0.367 0.000 1.154 6 G CA 0.795 45.696 45.100 -0.332 0.000 0.767 6 G HN 0.357 nan 8.290 nan 0.000 0.552 7 Q N 0.107 119.627 119.800 -0.467 0.000 2.124 7 Q HA 0.077 4.422 4.340 0.009 0.000 0.202 7 Q C 2.661 178.539 176.000 -0.203 0.000 0.977 7 Q CA 0.875 56.440 55.803 -0.397 0.000 0.850 7 Q CB -0.504 27.879 28.738 -0.592 0.000 0.901 7 Q HN 0.545 nan 8.270 nan 0.000 0.429 8 M N -0.466 119.016 119.600 -0.196 0.000 2.117 8 M HA -0.131 4.354 4.480 0.009 0.000 0.262 8 M C 1.800 177.995 176.300 -0.175 0.000 1.065 8 M CA 1.039 56.241 55.300 -0.163 0.000 1.114 8 M CB -0.343 32.168 32.600 -0.149 0.000 1.361 8 M HN 0.140 nan 8.290 nan 0.000 0.408 9 I N 0.829 121.223 120.570 -0.293 0.000 2.179 9 I HA -0.265 3.911 4.170 0.009 0.000 0.242 9 I C 2.511 178.512 176.117 -0.194 0.000 1.088 9 I CA 1.487 62.611 61.300 -0.294 0.000 1.357 9 I CB -1.353 36.365 38.000 -0.470 0.000 1.051 9 I HN 0.385 nan 8.210 nan 0.000 0.409 10 L N 0.806 121.921 121.223 -0.179 0.000 2.046 10 L HA -0.184 4.162 4.340 0.009 0.000 0.208 10 L C 2.462 179.275 176.870 -0.095 0.000 1.077 10 L CA 1.670 56.434 54.840 -0.127 0.000 0.747 10 L CB -0.380 41.607 42.059 -0.120 0.000 0.896 10 L HN 0.092 nan 8.230 nan 0.000 0.432 11 K N -0.516 119.837 120.400 -0.078 0.000 2.288 11 K HA -0.054 4.271 4.320 0.009 0.000 0.201 11 K C 1.604 178.181 176.600 -0.037 0.000 1.048 11 K CA 0.836 57.100 56.287 -0.038 0.000 0.956 11 K CB 0.162 32.665 32.500 0.006 0.000 0.746 11 K HN 0.412 nan 8.250 nan 0.000 0.461 12 E N -0.570 119.596 120.200 -0.056 0.000 2.389 12 E HA -0.027 4.329 4.350 0.009 0.000 0.199 12 E C 1.691 178.262 176.600 -0.048 0.000 0.978 12 E CA 0.975 57.349 56.400 -0.044 0.000 0.912 12 E CB 0.610 30.284 29.700 -0.043 0.000 0.907 12 E HN 0.346 nan 8.360 nan 0.000 0.494 13 T N -2.491 112.021 114.554 -0.070 0.000 2.971 13 T HA 0.395 4.751 4.350 0.009 0.000 0.252 13 T C 1.104 175.742 174.700 -0.103 0.000 1.022 13 T CA 0.484 62.542 62.100 -0.070 0.000 0.980 13 T CB 0.594 69.431 68.868 -0.052 0.000 1.044 13 T HN 0.217 nan 8.240 nan 0.000 0.501 17 L N 3.258 124.401 121.223 -0.134 0.000 2.397 17 L HA 0.197 4.543 4.340 0.009 0.000 0.271 17 L C -1.441 175.502 176.870 0.122 0.000 1.148 17 L CA -1.547 53.302 54.840 0.015 0.000 0.825 17 L CB 0.482 42.592 42.059 0.085 0.000 1.117 17 L HN 0.482 nan 8.230 nan 0.000 0.456 18 P HA -0.230 nan 4.420 nan 0.000 0.215 18 P C -0.057 177.389 177.300 0.242 0.000 1.163 18 P CA 1.253 64.449 63.100 0.160 0.000 0.894 18 P CB 0.084 31.823 31.700 0.064 0.000 0.791 19 F N 0.715 120.735 119.950 0.117 0.000 2.394 19 F HA 0.329 4.860 4.527 0.007 0.000 0.340 19 F C -1.668 174.194 175.800 0.103 0.000 1.105 19 F CA -2.648 55.412 58.000 0.100 0.000 1.124 19 F CB 1.037 40.085 39.000 0.079 0.000 1.145 19 F HN -0.090 nan 8.300 nan 0.000 0.505 20 P HA -0.007 nan 4.420 nan 0.000 0.252 20 P C 1.038 178.085 177.300 -0.421 0.000 1.218 20 P CA 0.846 63.309 63.100 -1.063 0.000 0.807 20 P CB -0.067 30.863 31.700 -1.283 0.000 1.072 21 Y N -0.533 119.588 120.300 -0.298 0.000 2.139 21 Y HA -0.241 4.315 4.550 0.010 0.000 0.282 21 Y C 2.133 177.730 175.900 -0.504 0.000 1.179 21 Y CA 1.776 59.671 58.100 -0.342 0.000 1.161 21 Y CB -1.242 36.915 38.460 -0.505 0.000 0.970 21 Y HN -0.032 nan 8.280 nan 0.000 0.511 22 Y N -1.610 118.718 120.300 0.048 0.000 2.422 22 Y HA -0.063 4.491 4.550 0.008 0.000 0.291 22 Y C 2.720 178.686 175.900 0.110 0.000 1.144 22 Y CA 0.963 59.025 58.100 -0.064 0.000 1.208 22 Y CB -1.046 37.153 38.460 -0.435 0.000 1.195 22 Y HN 0.103 nan 8.280 nan 0.000 0.535 23 T N -2.340 112.369 114.554 0.259 0.000 2.778 23 T HA -0.208 4.148 4.350 0.009 0.000 0.269 23 T C 1.622 176.477 174.700 0.258 0.000 1.050 23 T CA 1.853 64.127 62.100 0.289 0.000 1.137 23 T CB -0.942 68.144 68.868 0.364 0.000 0.860 23 T HN 0.423 nan 8.240 nan 0.000 0.468 24 T N -2.655 112.007 114.554 0.179 0.000 3.105 24 T HA 0.257 4.612 4.350 0.009 0.000 0.253 24 T C 0.171 174.962 174.700 0.152 0.000 1.047 24 T CA -0.879 61.307 62.100 0.144 0.000 0.944 24 T CB -0.752 68.140 68.868 0.040 0.000 1.016 24 T HN 0.464 nan 8.240 nan 0.000 0.544 25 Y N 2.588 122.925 120.300 0.061 0.000 2.465 25 Y HA 0.407 4.963 4.550 0.010 0.000 0.331 25 Y C 1.499 177.425 175.900 0.044 0.000 1.102 25 Y CA 0.955 59.070 58.100 0.025 0.000 1.358 25 Y CB -0.034 38.433 38.460 0.012 0.000 1.213 25 Y HN 0.579 nan 8.280 nan 0.000 0.525 26 G N 3.164 111.721 108.800 -0.404 0.000 2.614 26 G HA2 -0.365 3.601 3.960 0.009 0.000 0.303 26 G HA3 -0.365 3.601 3.960 0.009 0.000 0.303 26 G C 0.736 175.558 174.900 -0.130 0.000 1.270 26 G CA 0.318 45.126 45.100 -0.486 0.000 0.988 26 G HN 0.821 nan 8.290 nan 0.000 0.551 27 c N -1.726 116.832 118.600 -0.069 0.000 3.230 27 c HA 0.502 5.077 4.570 0.009 0.000 0.300 27 c C 1.780 176.061 174.090 0.317 0.000 1.292 27 c CA 0.919 57.328 56.329 0.134 0.000 1.707 27 c CB -0.679 41.851 42.510 0.034 0.000 2.181 27 c HN 0.527 nan 8.230 nan 0.000 0.655 28 Y N -0.394 120.019 120.300 0.187 0.000 2.576 28 Y HA 0.060 4.615 4.550 0.009 0.000 0.282 28 Y C 2.431 178.491 175.900 0.266 0.000 1.139 28 Y CA 1.175 59.412 58.100 0.228 0.000 1.265 28 Y CB -0.276 38.309 38.460 0.208 0.000 1.376 28 Y HN 0.209 nan 8.280 nan 0.000 0.511 29 c N 0.149 119.058 118.600 0.515 0.000 2.429 29 c HA -0.067 4.509 4.570 0.009 0.000 0.277 29 c C 2.677 176.962 174.090 0.325 0.000 1.262 29 c CA 1.585 58.191 56.329 0.461 0.000 1.733 29 c CB -1.528 41.278 42.510 0.493 0.000 2.010 29 c HN 0.781 nan 8.230 nan 0.000 0.483 30 G N -2.792 106.190 108.800 0.303 0.000 2.887 30 G HA2 -0.028 3.938 3.960 0.009 0.000 0.211 30 G HA3 -0.028 3.938 3.960 0.009 0.000 0.211 30 G C 0.788 175.876 174.900 0.313 0.000 1.152 30 G CA 0.112 45.371 45.100 0.266 0.000 0.769 30 G HN 0.590 nan 8.290 nan 0.000 0.541 31 W N 1.257 122.582 121.300 0.041 0.000 2.357 31 W HA 0.435 5.101 4.660 0.009 0.000 0.386 31 W C 1.223 177.704 176.519 -0.063 0.000 0.889 31 W CA -1.334 56.011 57.345 -0.000 0.000 2.425 31 W CB -0.036 29.426 29.460 0.004 0.000 1.244 31 W HN 0.246 nan 8.180 nan 0.000 0.646 32 G N 1.128 109.918 108.800 -0.016 0.000 2.258 32 G HA2 -0.085 3.881 3.960 0.009 0.000 0.274 32 G HA3 -0.085 3.881 3.960 0.009 0.000 0.274 32 G C 1.188 175.875 174.900 -0.355 0.000 1.021 32 G CA 0.783 45.795 45.100 -0.146 0.000 0.798 32 G HN 1.491 nan 8.290 nan 0.000 0.507 33 G N -1.652 106.765 108.800 -0.638 0.000 2.147 33 G HA2 -0.293 3.673 3.960 0.009 0.000 0.244 33 G HA3 -0.293 3.673 3.960 0.009 0.000 0.244 33 G C 0.755 175.257 174.900 -0.664 0.000 1.005 33 G CA 1.224 45.490 45.100 -1.391 0.000 0.713 33 G HN 0.876 nan 8.290 nan 0.000 0.515 34 Q N -0.795 118.718 119.800 -0.478 0.000 2.398 34 Q HA 0.324 4.669 4.340 0.009 0.000 0.204 34 Q C 1.571 177.512 176.000 -0.097 0.000 0.932 34 Q CA 0.765 56.255 55.803 -0.521 0.000 0.916 34 Q CB 0.511 28.359 28.738 -1.482 0.000 1.024 34 Q HN 0.638 nan 8.270 nan 0.000 0.504 35 G N -0.277 108.670 108.800 0.245 0.000 2.600 35 G HA2 0.349 4.315 3.960 0.009 0.000 0.303 35 G HA3 0.349 4.315 3.960 0.009 0.000 0.303 35 G C -1.092 173.951 174.900 0.240 0.000 1.253 35 G CA -0.673 44.637 45.100 0.349 0.000 0.974 35 G HN -0.022 nan 8.290 nan 0.000 0.483 36 Q N 0.440 120.308 119.800 0.114 0.000 2.337 36 Q HA 0.140 4.485 4.340 0.009 0.000 0.270 36 Q C -2.202 173.787 176.000 -0.017 0.000 1.002 36 Q CA -1.174 54.622 55.803 -0.012 0.000 0.888 36 Q CB 0.804 29.507 28.738 -0.057 0.000 1.222 36 Q HN 0.178 nan 8.270 nan 0.000 0.400 37 P HA -0.095 nan 4.420 nan 0.000 0.262 37 P C 0.136 177.364 177.300 -0.119 0.000 1.182 37 P CA 0.376 63.443 63.100 -0.054 0.000 0.761 37 P CB 0.567 32.215 31.700 -0.087 0.000 0.795 38 K N 1.742 122.014 120.400 -0.213 0.000 2.314 38 K HA 0.029 4.355 4.320 0.009 0.000 0.198 38 K C 0.579 177.090 176.600 -0.149 0.000 1.045 38 K CA 1.062 57.144 56.287 -0.341 0.000 0.988 38 K CB -0.002 31.947 32.500 -0.918 0.000 0.783 38 K HN 0.645 nan 8.250 nan 0.000 0.484 39 D N -2.586 117.800 120.400 -0.024 0.000 2.692 39 D HA 0.201 4.847 4.640 0.009 0.000 0.303 39 D C 0.437 176.818 176.300 0.136 0.000 1.278 39 D CA -0.182 53.886 54.000 0.113 0.000 0.852 39 D CB 0.447 41.408 40.800 0.269 0.000 1.375 39 D HN -0.171 nan 8.370 nan 0.000 0.453 40 A N 0.066 122.970 122.820 0.141 0.000 1.883 40 A HA -0.102 4.224 4.320 0.009 0.000 0.217 40 A C 1.963 179.649 177.584 0.169 0.000 1.186 40 A CA 2.747 54.860 52.037 0.126 0.000 0.624 40 A CB -1.427 17.636 19.000 0.105 0.000 0.822 40 A HN 0.664 nan 8.150 nan 0.000 0.444 41 T N -0.035 114.643 114.554 0.207 0.000 2.665 41 T HA -0.203 4.152 4.350 0.009 0.000 0.268 41 T C 1.730 176.621 174.700 0.318 0.000 1.035 41 T CA 1.806 64.055 62.100 0.249 0.000 1.151 41 T CB -0.497 68.332 68.868 -0.065 0.000 0.862 41 T HN 0.542 nan 8.240 nan 0.000 0.438 42 D N 0.492 121.094 120.400 0.336 0.000 2.149 42 D HA -0.073 4.572 4.640 0.009 0.000 0.198 42 D C 2.270 178.720 176.300 0.249 0.000 0.990 42 D CA 0.945 55.161 54.000 0.360 0.000 0.839 42 D CB -0.194 40.752 40.800 0.243 0.000 0.948 42 D HN 0.249 nan 8.370 nan 0.000 0.460 43 R N -0.674 119.923 120.500 0.163 0.000 2.189 43 R HA -0.022 4.324 4.340 0.009 0.000 0.218 43 R C 2.219 178.582 176.300 0.105 0.000 1.074 43 R CA 0.648 56.812 56.100 0.106 0.000 0.991 43 R CB -0.154 30.186 30.300 0.068 0.000 0.883 43 R HN 0.265 nan 8.270 nan 0.000 0.457 44 c N -0.707 117.951 118.600 0.097 0.000 2.440 44 c HA -0.103 4.472 4.570 0.009 0.000 0.278 44 c C 2.741 176.787 174.090 -0.074 0.000 1.295 44 c CA 0.171 56.455 56.329 -0.076 0.000 1.738 44 c CB -0.890 41.432 42.510 -0.314 0.000 1.987 44 c HN 0.632 nan 8.230 nan 0.000 0.492 45 c N 0.142 118.831 118.600 0.148 0.000 2.425 45 c HA -0.124 4.451 4.570 0.009 0.000 0.277 45 c C 2.435 176.569 174.090 0.074 0.000 1.280 45 c CA 0.890 57.370 56.329 0.251 0.000 1.744 45 c CB -1.654 41.172 42.510 0.526 0.000 1.989 45 c HN 0.685 nan 8.230 nan 0.000 0.491 46 F N 1.477 121.207 119.950 -0.367 0.000 2.171 46 F HA -0.100 4.433 4.527 0.009 0.000 0.300 46 F C 2.114 177.706 175.800 -0.346 0.000 1.090 46 F CA 1.490 59.012 58.000 -0.796 0.000 1.293 46 F CB -0.312 38.169 39.000 -0.865 0.000 1.013 46 F HN 0.034 nan 8.300 nan 0.000 0.486 47 V N 0.088 119.826 119.914 -0.294 0.000 2.407 47 V HA -0.265 3.861 4.120 0.009 0.000 0.245 47 V C 2.531 178.440 176.094 -0.308 0.000 1.041 47 V CA 2.055 64.157 62.300 -0.330 0.000 1.040 47 V CB -1.011 30.712 31.823 -0.167 0.000 0.671 47 V HN 0.484 nan 8.190 nan 0.000 0.455 48 H N 0.258 119.118 119.070 -0.349 0.000 2.289 48 H HA -0.252 4.310 4.556 0.010 0.000 0.296 48 H C 2.211 177.243 175.328 -0.493 0.000 1.091 48 H CA 2.471 58.248 56.048 -0.452 0.000 1.274 48 H CB -0.034 29.438 29.762 -0.483 0.000 1.364 48 H HN 0.400 nan 8.280 nan 0.000 0.490 49 D N -0.150 120.030 120.400 -0.366 0.000 2.106 49 D HA -0.162 4.483 4.640 0.009 0.000 0.191 49 D C 2.630 178.767 176.300 -0.271 0.000 0.997 49 D CA 1.637 55.478 54.000 -0.266 0.000 0.834 49 D CB -0.571 40.237 40.800 0.015 0.000 0.956 49 D HN 0.383 nan 8.370 nan 0.000 0.448 50 c N -0.227 118.147 118.600 -0.378 0.000 2.413 50 c HA -0.192 4.384 4.570 0.009 0.000 0.277 50 c C 3.061 177.015 174.090 -0.226 0.000 1.228 50 c CA 0.535 56.667 56.329 -0.329 0.000 1.731 50 c CB -1.198 41.028 42.510 -0.474 0.000 2.042 50 c HN 0.543 nan 8.230 nan 0.000 0.468 51 c N -0.047 118.396 118.600 -0.261 0.000 2.401 51 c HA -0.178 4.397 4.570 0.009 0.000 0.276 51 c C 2.672 176.720 174.090 -0.071 0.000 1.233 51 c CA 1.188 57.409 56.329 -0.180 0.000 1.753 51 c CB -1.576 40.803 42.510 -0.219 0.000 2.029 51 c HN 0.650 nan 8.230 nan 0.000 0.478 52 Y N 1.247 121.340 120.300 -0.345 0.000 2.224 52 Y HA 0.035 4.590 4.550 0.009 0.000 0.289 52 Y C 2.723 178.518 175.900 -0.174 0.000 1.146 52 Y CA 1.274 59.209 58.100 -0.274 0.000 1.182 52 Y CB -1.548 36.726 38.460 -0.310 0.000 0.983 52 Y HN 0.428 nan 8.280 nan 0.000 0.524 53 G N 0.219 109.018 108.800 -0.002 0.000 2.450 53 G HA2 -0.324 3.642 3.960 0.009 0.000 0.220 53 G HA3 -0.324 3.642 3.960 0.009 0.000 0.220 53 G C 1.652 176.527 174.900 -0.041 0.000 1.130 53 G CA 1.278 46.361 45.100 -0.028 0.000 0.760 53 G HN 0.524 nan 8.290 nan 0.000 0.557 54 K N -0.068 120.300 120.400 -0.054 0.000 2.459 54 K HA 0.249 4.575 4.320 0.009 0.000 0.193 54 K C 0.986 177.553 176.600 -0.054 0.000 1.030 54 K CA 0.159 56.413 56.287 -0.055 0.000 1.026 54 K CB -0.067 32.394 32.500 -0.065 0.000 0.809 54 K HN 0.223 nan 8.250 nan 0.000 0.504 55 L N 3.879 125.066 121.223 -0.061 0.000 2.598 55 L HA 0.171 4.517 4.340 0.009 0.000 0.241 55 L C 0.093 176.920 176.870 -0.072 0.000 1.244 55 L CA -0.661 54.133 54.840 -0.077 0.000 1.198 55 L CB -0.479 41.509 42.059 -0.119 0.000 1.448 55 L HN 0.342 nan 8.230 nan 0.000 0.406 68 P HA 0.036 nan 4.420 nan 0.000 0.224 68 P C 0.724 177.867 177.300 -0.262 0.000 1.157 68 P CA 0.725 63.546 63.100 -0.465 0.000 0.799 68 P CB 0.468 31.429 31.700 -1.231 0.000 0.809 69 K N -0.670 119.662 120.400 -0.113 0.000 2.288 69 K HA 0.017 4.343 4.320 0.009 0.000 0.201 69 K C 1.333 177.982 176.600 0.082 0.000 1.048 69 K CA 1.725 58.055 56.287 0.072 0.000 0.956 69 K CB -0.399 32.172 32.500 0.118 0.000 0.746 69 K HN 0.289 nan 8.250 nan 0.000 0.461 70 T N -2.936 111.637 114.554 0.031 0.000 3.016 70 T HA 0.042 4.398 4.350 0.009 0.000 0.271 70 T C -0.002 174.713 174.700 0.025 0.000 0.968 70 T CA -0.475 61.648 62.100 0.038 0.000 0.891 70 T CB 0.162 69.044 68.868 0.024 0.000 1.149 70 T HN -0.098 nan 8.240 nan 0.000 0.524 71 D N 1.965 122.376 120.400 0.019 0.000 2.210 71 D HA 0.440 5.086 4.640 0.009 0.000 0.249 71 D C -0.446 175.879 176.300 0.043 0.000 1.078 71 D CA -0.490 53.527 54.000 0.028 0.000 0.875 71 D CB 0.986 41.800 40.800 0.023 0.000 1.175 71 D HN 0.214 nan 8.370 nan 0.000 0.440 72 R N 2.536 123.045 120.500 0.014 0.000 2.393 72 R HA 0.504 4.850 4.340 0.009 0.000 0.310 72 R C -0.727 175.572 176.300 -0.003 0.000 0.968 72 R CA -0.767 55.288 56.100 -0.075 0.000 0.867 72 R CB 0.606 30.875 30.300 -0.052 0.000 1.124 72 R HN 0.437 nan 8.270 nan 0.000 0.450 73 Y N -1.295 119.089 120.300 0.139 0.000 2.730 73 Y HA 0.760 5.315 4.550 0.009 0.000 0.325 73 Y C 0.032 176.040 175.900 0.180 0.000 1.132 73 Y CA -1.817 56.360 58.100 0.129 0.000 1.206 73 Y CB 0.814 39.342 38.460 0.113 0.000 1.390 73 Y HN 0.485 nan 8.280 nan 0.000 0.555 74 S N 0.643 116.613 115.700 0.450 0.000 2.475 74 S HA 0.734 5.210 4.470 0.009 0.000 0.298 74 S C -1.396 173.481 174.600 0.461 0.000 1.119 74 S CA -0.349 58.048 58.200 0.328 0.000 1.085 74 S CB 0.055 63.360 63.200 0.174 0.000 1.028 74 S HN 0.926 nan 8.310 nan 0.000 0.489 75 Y N 0.628 121.059 120.300 0.219 0.000 2.656 75 Y HA 0.727 5.282 4.550 0.009 0.000 0.334 75 Y C -1.096 174.875 175.900 0.117 0.000 1.179 75 Y CA -0.922 57.279 58.100 0.167 0.000 1.050 75 Y CB 1.000 39.589 38.460 0.215 0.000 1.308 75 Y HN 0.496 nan 8.280 nan 0.000 0.456 76 S N 1.757 117.470 115.700 0.021 0.000 2.779 76 S HA 0.408 4.883 4.470 0.009 0.000 0.293 76 S C -0.294 174.341 174.600 0.060 0.000 1.150 76 S CA -0.788 57.364 58.200 -0.080 0.000 1.057 76 S CB 0.969 64.161 63.200 -0.013 0.000 1.021 76 S HN 0.864 nan 8.310 nan 0.000 0.485 77 R N 2.453 122.972 120.500 0.030 0.000 2.362 77 R HA 0.215 4.561 4.340 0.009 0.000 0.227 77 R C 0.207 176.529 176.300 0.037 0.000 0.905 77 R CA 0.101 56.262 56.100 0.101 0.000 1.067 77 R CB 0.142 30.547 30.300 0.175 0.000 1.078 77 R HN 0.500 nan 8.270 nan 0.000 0.516 78 E N 0.328 120.526 120.200 -0.002 0.000 2.526 78 E HA -0.101 4.255 4.350 0.009 0.000 0.206 78 E C 0.326 176.932 176.600 0.010 0.000 1.139 78 E CA 0.497 56.895 56.400 -0.004 0.000 0.913 78 E CB -0.131 29.557 29.700 -0.021 0.000 0.868 78 E HN 0.178 nan 8.360 nan 0.000 0.564 79 N N -1.286 117.429 118.700 0.026 0.000 2.240 79 N HA 0.066 4.812 4.740 0.009 0.000 0.240 79 N C 0.833 176.362 175.510 0.033 0.000 1.277 79 N CA 0.620 53.687 53.050 0.028 0.000 0.873 79 N CB 0.767 39.273 38.487 0.032 0.000 1.222 79 N HN 0.182 nan 8.380 nan 0.000 0.507 80 G N 0.485 109.306 108.800 0.035 0.000 2.855 80 G HA2 -0.348 3.618 3.960 0.009 0.000 0.231 80 G HA3 -0.348 3.618 3.960 0.009 0.000 0.231 80 G C 0.290 175.211 174.900 0.034 0.000 1.242 80 G CA 1.141 46.259 45.100 0.030 0.000 0.789 80 G HN 0.522 nan 8.290 nan 0.000 0.517 81 V N -0.308 119.628 119.914 0.036 0.000 2.834 81 V HA 0.786 4.912 4.120 0.009 0.000 0.313 81 V C 0.899 177.030 176.094 0.062 0.000 1.060 81 V CA -1.450 60.871 62.300 0.036 0.000 0.989 81 V CB 1.730 33.567 31.823 0.022 0.000 1.041 81 V HN 0.456 nan 8.190 nan 0.000 0.459 82 I N 3.546 124.155 120.570 0.064 0.000 2.496 82 I HA 0.384 4.559 4.170 0.009 0.000 0.285 82 I C -0.078 176.094 176.117 0.092 0.000 1.080 82 I CA 0.234 61.599 61.300 0.109 0.000 1.404 82 I CB 1.039 39.071 38.000 0.054 0.000 1.403 82 I HN 0.642 nan 8.210 nan 0.000 0.539 83 I N 6.675 127.332 120.570 0.144 0.000 2.468 83 I HA 0.325 4.501 4.170 0.009 0.000 0.285 83 I C -0.525 175.681 176.117 0.149 0.000 1.039 83 I CA -0.315 61.047 61.300 0.104 0.000 1.074 83 I CB 0.903 38.947 38.000 0.074 0.000 1.228 83 I HN 0.585 nan 8.210 nan 0.000 0.436 84 c N 6.473 125.131 118.600 0.097 0.000 2.585 84 c HA 0.566 5.142 4.570 0.009 0.000 0.406 84 c C 1.333 175.480 174.090 0.095 0.000 1.312 84 c CA -0.151 56.241 56.329 0.105 0.000 1.924 84 c CB -0.216 42.296 42.510 0.003 0.000 2.578 84 c HN 0.946 nan 8.230 nan 0.000 0.580 85 G N 2.481 111.358 108.800 0.130 0.000 2.531 85 G HA2 0.467 4.433 3.960 0.009 0.000 0.253 85 G HA3 0.467 4.433 3.960 0.009 0.000 0.253 85 G C -0.199 174.746 174.900 0.074 0.000 1.439 85 G CA -0.204 44.952 45.100 0.093 0.000 1.056 85 G HN 0.819 nan 8.290 nan 0.000 0.555 86 E N -0.532 119.706 120.200 0.064 0.000 2.283 86 E HA 0.613 4.968 4.350 0.009 0.000 0.271 86 E C -0.024 176.615 176.600 0.065 0.000 1.031 86 E CA -0.256 56.175 56.400 0.051 0.000 0.868 86 E CB 1.477 31.198 29.700 0.036 0.000 1.094 86 E HN 0.944 nan 8.360 nan 0.000 0.401 87 G N 0.769 109.602 108.800 0.055 0.000 2.342 87 G HA2 0.285 4.250 3.960 0.009 0.000 0.297 87 G HA3 0.285 4.250 3.960 0.009 0.000 0.297 87 G C -0.296 174.628 174.900 0.041 0.000 1.313 87 G CA -0.216 44.921 45.100 0.061 0.000 0.830 87 G HN 0.750 nan 8.290 nan 0.000 0.506 91 c N 0.887 119.479 118.600 -0.012 0.000 2.413 91 c HA -0.116 4.460 4.570 0.009 0.000 0.277 91 c C 2.386 176.472 174.090 -0.007 0.000 1.228 91 c CA 1.693 58.009 56.329 -0.022 0.000 1.731 91 c CB -0.747 41.751 42.510 -0.021 0.000 2.042 91 c HN 0.450 nan 8.230 nan 0.000 0.468 92 E N 0.211 120.432 120.200 0.035 0.000 2.086 92 E HA -0.261 4.094 4.350 0.009 0.000 0.200 92 E C 2.302 178.918 176.600 0.027 0.000 1.012 92 E CA 1.337 57.796 56.400 0.099 0.000 0.812 92 E CB -0.158 29.623 29.700 0.135 0.000 0.743 92 E HN 0.513 nan 8.360 nan 0.000 0.453 93 K N 0.252 120.648 120.400 -0.007 0.000 2.097 93 K HA -0.123 4.202 4.320 0.009 0.000 0.205 93 K C 2.183 178.724 176.600 -0.099 0.000 1.050 93 K CA 0.877 57.136 56.287 -0.047 0.000 0.938 93 K CB 0.074 32.562 32.500 -0.021 0.000 0.718 93 K HN 0.162 nan 8.250 nan 0.000 0.442 94 Q N 0.373 120.125 119.800 -0.081 0.000 2.050 94 Q HA -0.127 4.218 4.340 0.009 0.000 0.202 94 Q C 2.269 178.194 176.000 -0.124 0.000 0.980 94 Q CA 1.240 56.988 55.803 -0.092 0.000 0.840 94 Q CB -0.304 28.388 28.738 -0.077 0.000 0.898 94 Q HN 0.362 nan 8.270 nan 0.000 0.424 95 I N 0.304 120.790 120.570 -0.141 0.000 2.252 95 I HA -0.257 3.919 4.170 0.009 0.000 0.245 95 I C 2.784 178.734 176.117 -0.277 0.000 1.102 95 I CA 0.601 61.813 61.300 -0.147 0.000 1.385 95 I CB -0.352 37.610 38.000 -0.064 0.000 1.064 95 I HN 0.268 nan 8.210 nan 0.000 0.414 96 c N 1.205 119.439 118.600 -0.610 0.000 2.413 96 c HA -0.186 4.390 4.570 0.009 0.000 0.276 96 c C 2.853 176.700 174.090 -0.406 0.000 1.236 96 c CA 1.295 57.052 56.329 -0.955 0.000 1.735 96 c CB -0.907 41.086 42.510 -0.862 0.000 2.031 96 c HN 0.448 nan 8.230 nan 0.000 0.474 97 E N -0.178 119.875 120.200 -0.245 0.000 2.110 97 E HA -0.168 4.187 4.350 0.009 0.000 0.193 97 E C 2.286 178.819 176.600 -0.113 0.000 0.988 97 E CA 1.533 57.846 56.400 -0.145 0.000 0.804 97 E CB -0.673 28.963 29.700 -0.107 0.000 0.745 97 E HN 0.773 nan 8.360 nan 0.000 0.458 98 c N 1.250 119.793 118.600 -0.096 0.000 2.442 98 c HA -0.144 4.431 4.570 0.009 0.000 0.279 98 c C 2.325 176.405 174.090 -0.017 0.000 1.237 98 c CA 0.783 57.077 56.329 -0.059 0.000 1.722 98 c CB -0.837 41.671 42.510 -0.004 0.000 2.056 98 c HN 0.414 nan 8.230 nan 0.000 0.469 99 D N 0.496 120.889 120.400 -0.011 0.000 2.123 99 D HA -0.142 4.504 4.640 0.009 0.000 0.196 99 D C 2.203 178.533 176.300 0.049 0.000 0.992 99 D CA 1.067 55.069 54.000 0.004 0.000 0.833 99 D CB -0.529 40.362 40.800 0.151 0.000 0.954 99 D HN 0.513 nan 8.370 nan 0.000 0.455 100 K N 0.717 121.081 120.400 -0.060 0.000 2.032 100 K HA -0.102 4.223 4.320 0.009 0.000 0.209 100 K C 1.854 178.412 176.600 -0.070 0.000 1.048 100 K CA 1.397 57.637 56.287 -0.078 0.000 0.927 100 K CB -0.067 32.368 32.500 -0.107 0.000 0.712 100 K HN 0.053 nan 8.250 nan 0.000 0.441 101 A N 0.514 123.286 122.820 -0.079 0.000 2.067 101 A HA 0.096 4.421 4.320 0.009 0.000 0.217 101 A C 2.157 179.653 177.584 -0.145 0.000 1.156 101 A CA 1.309 53.289 52.037 -0.096 0.000 0.683 101 A CB -0.303 18.643 19.000 -0.090 0.000 0.808 101 A HN 0.460 nan 8.150 nan 0.000 0.455 102 A N 0.043 122.768 122.820 -0.159 0.000 1.874 102 A HA 0.290 4.615 4.320 0.009 0.000 0.214 102 A C 2.476 179.773 177.584 -0.478 0.000 1.189 102 A CA 1.626 53.445 52.037 -0.362 0.000 0.615 102 A CB -0.979 17.803 19.000 -0.363 0.000 0.830 102 A HN 0.908 nan 8.150 nan 0.000 0.443 103 A N -0.459 122.253 122.820 -0.180 0.000 1.877 103 A HA -0.056 4.269 4.320 0.009 0.000 0.216 103 A C 2.343 179.868 177.584 -0.099 0.000 1.186 103 A CA 1.884 53.844 52.037 -0.127 0.000 0.620 103 A CB -1.220 17.735 19.000 -0.075 0.000 0.822 103 A HN 0.950 nan 8.150 nan 0.000 0.443 104 V N -0.693 119.165 119.914 -0.093 0.000 2.392 104 V HA -0.276 3.849 4.120 0.009 0.000 0.249 104 V C 2.448 178.505 176.094 -0.062 0.000 1.059 104 V CA 2.572 64.834 62.300 -0.062 0.000 1.051 104 V CB -0.848 30.944 31.823 -0.051 0.000 0.658 104 V HN 0.734 nan 8.190 nan 0.000 0.455 105 c N -0.165 118.358 118.600 -0.128 0.000 2.432 105 c HA -0.131 4.445 4.570 0.009 0.000 0.277 105 c C 2.396 176.478 174.090 -0.013 0.000 1.249 105 c CA 1.279 57.542 56.329 -0.111 0.000 1.725 105 c CB -1.534 40.849 42.510 -0.212 0.000 2.028 105 c HN 0.645 nan 8.230 nan 0.000 0.477 106 F N 1.322 121.200 119.950 -0.119 0.000 2.043 106 F HA -0.132 4.400 4.527 0.009 0.000 0.297 106 F C 2.606 178.364 175.800 -0.070 0.000 1.118 106 F CA 2.123 60.022 58.000 -0.169 0.000 1.202 106 F CB -1.495 37.194 39.000 -0.518 0.000 0.965 106 F HN 0.281 nan 8.300 nan 0.000 0.482 107 R N 0.583 121.147 120.500 0.107 0.000 2.115 107 R HA -0.227 4.118 4.340 0.009 0.000 0.239 107 R C 2.090 178.425 176.300 0.057 0.000 1.133 107 R CA 2.284 58.414 56.100 0.051 0.000 0.935 107 R CB -0.435 29.872 30.300 0.012 0.000 0.853 107 R HN 0.380 nan 8.270 nan 0.000 0.433 108 E N -0.539 119.689 120.200 0.047 0.000 2.265 108 E HA -0.140 4.215 4.350 0.009 0.000 0.196 108 E C 0.745 177.383 176.600 0.064 0.000 0.996 108 E CA 0.681 57.105 56.400 0.040 0.000 0.832 108 E CB -0.013 29.700 29.700 0.022 0.000 0.756 108 E HN 0.443 nan 8.360 nan 0.000 0.491 109 N N 0.215 118.977 118.700 0.102 0.000 2.204 109 N HA 0.115 4.860 4.740 0.009 0.000 0.219 109 N C 1.340 176.945 175.510 0.159 0.000 1.151 109 N CA -0.012 53.113 53.050 0.126 0.000 0.867 109 N CB 0.619 39.195 38.487 0.148 0.000 1.043 109 N HN 0.139 nan 8.380 nan 0.000 0.516 110 L N 1.306 122.612 121.223 0.138 0.000 2.189 110 L HA -0.259 4.086 4.340 0.009 0.000 0.214 110 L C 2.989 179.932 176.870 0.123 0.000 1.097 110 L CA 1.678 56.594 54.840 0.126 0.000 0.764 110 L CB -0.473 41.611 42.059 0.042 0.000 0.900 110 L HN 0.265 nan 8.230 nan 0.000 0.436 111 R N 0.064 120.619 120.500 0.092 0.000 2.159 111 R HA -0.159 4.187 4.340 0.009 0.000 0.237 111 R C 2.022 178.377 176.300 0.092 0.000 1.131 111 R CA 1.927 58.071 56.100 0.074 0.000 0.982 111 R CB -1.856 28.476 30.300 0.055 0.000 0.868 111 R HN 0.624 nan 8.270 nan 0.000 0.453 112 T N -4.718 109.910 114.554 0.122 0.000 3.085 112 T HA 0.223 4.579 4.350 0.009 0.000 0.264 112 T C 0.351 175.153 174.700 0.170 0.000 1.019 112 T CA -0.479 61.693 62.100 0.119 0.000 0.910 112 T CB -0.581 68.350 68.868 0.105 0.000 1.059 112 T HN 0.461 nan 8.240 nan 0.000 0.542 113 Y N 3.252 123.599 120.300 0.079 0.000 2.717 113 Y HA 0.285 4.842 4.550 0.012 0.000 0.330 113 Y C -0.081 175.892 175.900 0.122 0.000 1.217 113 Y CA -0.044 58.120 58.100 0.107 0.000 1.506 113 Y CB 0.387 38.854 38.460 0.012 0.000 1.268 113 Y HN 0.077 nan 8.280 nan 0.000 0.561 114 K N 5.620 125.943 120.400 -0.129 0.000 2.339 114 K HA 0.325 4.651 4.320 0.009 0.000 0.264 114 K C 0.872 177.362 176.600 -0.182 0.000 0.986 114 K CA -0.101 56.083 56.287 -0.171 0.000 0.866 114 K CB 1.547 33.758 32.500 -0.482 0.000 1.103 114 K HN 0.717 nan 8.250 nan 0.000 0.441 115 K N 2.159 122.591 120.400 0.053 0.000 2.160 115 K HA -0.224 4.102 4.320 0.009 0.000 0.206 115 K C 2.007 178.576 176.600 -0.052 0.000 1.047 115 K CA 2.001 58.345 56.287 0.095 0.000 0.930 115 K CB -0.426 32.124 32.500 0.084 0.000 0.720 115 K HN 0.439 nan 8.250 nan 0.000 0.450 116 R N -0.933 119.480 120.500 -0.144 0.000 2.189 116 R HA 0.083 4.428 4.340 0.009 0.000 0.223 116 R C 1.781 178.050 176.300 -0.052 0.000 1.092 116 R CA 1.076 57.101 56.100 -0.125 0.000 0.989 116 R CB -0.531 29.660 30.300 -0.182 0.000 0.876 116 R HN 0.768 nan 8.270 nan 0.000 0.457 117 Y N -1.242 118.865 120.300 -0.322 0.000 2.544 117 Y HA 0.087 4.642 4.550 0.009 0.000 0.286 117 Y C 0.764 176.323 175.900 -0.569 0.000 1.141 117 Y CA -0.748 56.998 58.100 -0.590 0.000 1.299 117 Y CB 0.196 37.939 38.460 -1.196 0.000 1.030 117 Y HN -0.006 nan 8.280 nan 0.000 0.543 118 M N 0.546 120.020 119.600 -0.211 0.000 2.252 118 M HA 0.131 4.617 4.480 0.009 0.000 0.348 118 M C 0.941 177.212 176.300 -0.048 0.000 1.334 118 M CA 0.606 55.857 55.300 -0.083 0.000 1.071 118 M CB 0.480 33.049 32.600 -0.052 0.000 1.763 118 M HN 0.356 nan 8.290 nan 0.000 0.452 119 A N 4.010 126.814 122.820 -0.026 0.000 2.832 119 A HA -0.257 4.068 4.320 0.009 0.000 0.280 119 A C -0.272 177.305 177.584 -0.012 0.000 1.464 119 A CA 0.656 52.683 52.037 -0.017 0.000 0.804 119 A CB -2.631 16.342 19.000 -0.046 0.000 1.020 119 A HN 0.866 nan 8.150 nan 0.000 0.563 120 Y N 0.222 120.440 120.300 -0.137 0.000 2.721 120 Y HA 0.364 4.919 4.550 0.009 0.000 0.329 120 Y C -1.903 173.880 175.900 -0.195 0.000 1.211 120 Y CA -0.633 57.372 58.100 -0.159 0.000 1.512 120 Y CB 0.414 38.742 38.460 -0.220 0.000 1.249 120 Y HN 0.311 nan 8.280 nan 0.000 0.549 121 P HA 0.031 nan 4.420 nan 0.000 0.268 121 P C -0.753 176.204 177.300 -0.572 0.000 1.282 121 P CA -0.115 62.688 63.100 -0.496 0.000 0.880 121 P CB 0.012 31.441 31.700 -0.453 0.000 0.971 125 L N 0.205 121.242 121.223 -0.311 0.000 3.016 125 L HA 0.395 4.741 4.340 0.009 0.000 0.267 125 L C 0.484 177.342 176.870 -0.020 0.000 1.182 125 L CA 0.101 54.839 54.840 -0.169 0.000 0.997 125 L CB 1.058 42.963 42.059 -0.256 0.000 1.354 125 L HN 0.332 nan 8.230 nan 0.000 0.569 126 c N 1.750 120.274 118.600 -0.126 0.000 2.536 126 c HA 0.209 4.785 4.570 0.009 0.000 0.396 126 c C 0.683 174.794 174.090 0.035 0.000 1.279 126 c CA -0.797 55.507 56.329 -0.041 0.000 2.148 126 c CB 0.433 42.839 42.510 -0.173 0.000 2.584 126 c HN 0.303 nan 8.230 nan 0.000 0.579 127 K N 2.672 123.110 120.400 0.062 0.000 2.201 127 K HA 0.575 4.901 4.320 0.009 0.000 0.278 127 K C -0.567 176.107 176.600 0.123 0.000 1.027 127 K CA -0.388 55.942 56.287 0.072 0.000 0.909 127 K CB 0.985 33.503 32.500 0.029 0.000 1.062 127 K HN 0.783 nan 8.250 nan 0.000 0.465 128 K N 2.198 122.672 120.400 0.124 0.000 2.400 128 K HA 0.541 4.866 4.320 0.009 0.000 0.246 128 K C -2.442 174.198 176.600 0.066 0.000 0.995 128 K CA -1.474 54.883 56.287 0.116 0.000 0.840 128 K CB 1.012 33.602 32.500 0.149 0.000 1.293 128 K HN 0.514 nan 8.250 nan 0.000 0.445 129 P HA 0.178 nan 4.420 nan 0.000 0.274 129 P C -0.935 176.397 177.300 0.052 0.000 1.231 129 P CA -0.562 62.568 63.100 0.050 0.000 0.790 129 P CB 0.969 32.692 31.700 0.038 0.000 0.951 130 A N 1.908 124.770 122.820 0.071 0.000 2.491 130 A HA 0.071 4.397 4.320 0.009 0.000 0.261 130 A C 0.644 178.284 177.584 0.094 0.000 1.101 130 A CA -0.212 51.885 52.037 0.099 0.000 0.772 130 A CB -0.626 18.488 19.000 0.190 0.000 1.043 130 A HN 0.675 nan 8.150 nan 0.000 0.501 131 E N 1.951 122.148 120.200 -0.005 0.000 2.438 131 E HA 0.051 4.407 4.350 0.009 0.000 0.261 131 E C 0.441 177.183 176.600 0.236 0.000 1.103 131 E CA 0.098 56.527 56.400 0.049 0.000 0.959 131 E CB 0.455 30.121 29.700 -0.057 0.000 0.958 131 E HN 0.614 nan 8.360 nan 0.000 0.447 132 K N 2.192 122.704 120.400 0.187 0.000 2.237 132 K HA 0.099 4.425 4.320 0.009 0.000 0.270 132 K C -0.652 176.083 176.600 0.225 0.000 1.015 132 K CA -0.780 55.616 56.287 0.182 0.000 0.949 132 K CB 0.672 33.230 32.500 0.097 0.000 0.976 132 K HN 0.523 nan 8.250 nan 0.000 0.472 133 c N 0.000 118.675 118.600 0.126 0.000 2.653 133 c HA 0.000 4.576 4.570 0.009 0.000 0.325 133 c CA 0.000 56.347 56.329 0.031 0.000 1.963 133 c CB 0.000 42.391 42.510 -0.199 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568