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 1kj2_1_A DATA FIRST_RESID 1 DATA SEQUENCE QQVRQSPQSL TVWEGETAIL NcSYEDSTFN YFPWYQQFPG EGPALLISIR DATA SEQUENCE SVSDKKEDGX RFTIFFNKRE KKLSLHITDS QPGDSATYFc AARYQGGXXX DATA SEQUENCE RXALIFGTGT TVSVSP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.085 176.000 0.141 0.000 1.003 1 Q CA 0.000 55.867 55.803 0.106 0.000 1.022 1 Q CB 0.000 28.788 28.738 0.083 0.000 1.108 2 Q N 0.676 120.589 119.800 0.188 0.000 2.137 2 Q HA 0.210 4.550 4.340 0.000 0.000 0.198 2 Q C 0.339 176.560 176.000 0.368 0.000 0.960 2 Q CA 1.192 57.165 55.803 0.284 0.000 0.847 2 Q CB 0.832 29.797 28.738 0.378 0.000 0.915 2 Q HN 0.284 nan 8.270 nan 0.000 0.448 3 V N 1.534 121.621 119.914 0.288 0.000 2.735 3 V HA 0.546 4.666 4.120 0.000 0.000 0.310 3 V C -0.571 175.636 176.094 0.188 0.000 1.061 3 V CA -1.016 61.451 62.300 0.279 0.000 0.913 3 V CB 2.445 34.395 31.823 0.212 0.000 1.005 3 V HN 0.285 nan 8.190 nan 0.000 0.428 4 R N 3.218 123.817 120.500 0.166 0.000 2.523 4 R HA 0.577 4.917 4.340 0.000 0.000 0.278 4 R C -1.154 175.212 176.300 0.109 0.000 1.150 4 R CA -0.830 55.343 56.100 0.121 0.000 0.987 4 R CB 1.769 32.131 30.300 0.103 0.000 1.232 4 R HN 0.765 nan 8.270 nan 0.000 0.424 5 Q N 1.783 121.640 119.800 0.094 0.000 2.427 5 Q HA 0.770 5.111 4.340 0.000 0.000 0.232 5 Q C -0.731 175.321 176.000 0.087 0.000 1.018 5 Q CA -1.000 54.865 55.803 0.103 0.000 0.965 5 Q CB 1.973 30.770 28.738 0.098 0.000 1.232 5 Q HN 0.812 nan 8.270 nan 0.000 0.510 6 S N -1.303 114.457 115.700 0.100 0.000 2.614 6 S HA 0.439 4.909 4.470 0.000 0.000 0.280 6 S C -3.100 171.547 174.600 0.078 0.000 1.111 6 S CA -1.022 57.221 58.200 0.072 0.000 0.847 6 S CB 1.403 64.636 63.200 0.054 0.000 1.079 6 S HN 0.611 nan 8.310 nan 0.000 0.452 7 P HA 0.278 nan 4.420 nan 0.000 0.276 7 P C 0.380 177.701 177.300 0.035 0.000 1.244 7 P CA -0.428 62.694 63.100 0.036 0.000 0.801 7 P CB 0.803 32.517 31.700 0.024 0.000 1.006 8 Q N 0.045 119.858 119.800 0.021 0.000 2.369 8 Q HA 0.074 4.414 4.340 0.000 0.000 0.206 8 Q C -0.068 175.934 176.000 0.002 0.000 0.963 8 Q CA 0.671 56.478 55.803 0.007 0.000 0.894 8 Q CB -0.027 28.712 28.738 0.002 0.000 0.965 8 Q HN 0.211 nan 8.270 nan 0.000 0.475 9 S N 0.313 116.019 115.700 0.009 0.000 2.549 9 S HA 0.711 5.181 4.470 0.000 0.000 0.280 9 S C -1.616 172.990 174.600 0.010 0.000 1.109 9 S CA -0.874 57.329 58.200 0.005 0.000 0.905 9 S CB 2.016 65.215 63.200 -0.002 0.000 1.081 9 S HN 0.345 nan 8.310 nan 0.000 0.477 10 L N 1.759 122.988 121.223 0.010 0.000 2.592 10 L HA 0.727 5.067 4.340 0.000 0.000 0.258 10 L C -1.344 175.520 176.870 -0.010 0.000 0.926 10 L CA 0.187 55.029 54.840 0.004 0.000 0.885 10 L CB 1.797 43.866 42.059 0.016 0.000 1.380 10 L HN 0.653 nan 8.230 nan 0.000 0.415 11 T N 3.456 117.989 114.554 -0.034 0.000 2.893 11 T HA 0.843 5.193 4.350 0.000 0.000 0.291 11 T C -1.463 173.188 174.700 -0.082 0.000 1.028 11 T CA -0.541 61.513 62.100 -0.077 0.000 0.995 11 T CB 1.951 70.750 68.868 -0.116 0.000 1.051 11 T HN 0.734 nan 8.240 nan 0.000 0.470 12 V N 2.245 122.088 119.914 -0.118 0.000 3.048 12 V HA 0.567 4.687 4.120 0.000 0.000 0.303 12 V C -1.860 174.171 176.094 -0.106 0.000 1.214 12 V CA -1.078 61.184 62.300 -0.064 0.000 0.984 12 V CB 1.799 33.617 31.823 -0.009 0.000 1.054 12 V HN 0.953 nan 8.190 nan 0.000 0.430 13 W N 3.176 124.471 121.300 -0.009 0.000 2.238 13 W HA 0.428 5.088 4.660 0.000 0.000 0.321 13 W C 0.772 177.286 176.519 -0.007 0.000 1.293 13 W CA 0.328 57.670 57.345 -0.005 0.000 1.204 13 W CB 0.516 29.971 29.460 -0.008 0.000 1.167 13 W HN 0.761 nan 8.180 nan 0.000 0.553 14 E N 1.942 122.267 120.200 0.208 0.000 2.534 14 E HA 0.133 4.484 4.350 0.000 0.000 0.264 14 E C 1.355 178.026 176.600 0.119 0.000 0.981 14 E CA 1.427 57.903 56.400 0.127 0.000 0.948 14 E CB 0.208 29.976 29.700 0.113 0.000 0.934 14 E HN 0.804 nan 8.360 nan 0.000 0.459 15 G N 2.989 111.827 108.800 0.064 0.000 2.199 15 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 15 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 15 G C 0.137 175.054 174.900 0.029 0.000 0.982 15 G CA 0.323 45.446 45.100 0.039 0.000 0.632 15 G HN 0.577 nan 8.290 nan 0.000 0.529 16 E N 0.374 120.603 120.200 0.048 0.000 2.280 16 E HA 0.557 4.908 4.350 0.000 0.000 0.264 16 E C -0.238 176.352 176.600 -0.016 0.000 1.064 16 E CA -0.177 56.243 56.400 0.033 0.000 0.900 16 E CB 1.087 30.841 29.700 0.090 0.000 1.123 16 E HN 0.053 nan 8.360 nan 0.000 0.418 17 T N 1.231 115.761 114.554 -0.041 0.000 2.738 17 T HA 0.457 4.807 4.350 0.000 0.000 0.298 17 T C -0.214 174.414 174.700 -0.121 0.000 0.962 17 T CA -0.380 61.665 62.100 -0.092 0.000 0.972 17 T CB 0.476 69.283 68.868 -0.103 0.000 0.928 17 T HN 0.434 nan 8.240 nan 0.000 0.474 18 A N 4.387 127.128 122.820 -0.131 0.000 2.302 18 A HA 0.794 5.114 4.320 0.000 0.000 0.285 18 A C -0.226 177.233 177.584 -0.209 0.000 1.105 18 A CA -0.541 51.417 52.037 -0.131 0.000 0.816 18 A CB 0.293 19.236 19.000 -0.095 0.000 1.067 18 A HN 0.864 nan 8.150 nan 0.000 0.489 19 I N 2.160 122.612 120.570 -0.197 0.000 2.529 19 I HA 0.236 4.407 4.170 0.000 0.000 0.284 19 I C -1.068 174.989 176.117 -0.100 0.000 1.088 19 I CA -0.085 61.062 61.300 -0.254 0.000 1.062 19 I CB 1.556 39.310 38.000 -0.410 0.000 1.218 19 I HN 0.506 nan 8.210 nan 0.000 0.442 20 L N 4.966 126.165 121.223 -0.040 0.000 2.296 20 L HA 0.619 4.959 4.340 0.000 0.000 0.286 20 L C -0.329 176.650 176.870 0.181 0.000 1.023 20 L CA -0.853 54.034 54.840 0.079 0.000 0.812 20 L CB 0.861 43.001 42.059 0.135 0.000 1.223 20 L HN 0.453 nan 8.230 nan 0.000 0.421 21 N N 1.375 120.193 118.700 0.196 0.000 2.458 21 N HA 0.648 5.389 4.740 0.000 0.000 0.271 21 N C -0.796 174.902 175.510 0.314 0.000 1.210 21 N CA -0.382 52.800 53.050 0.220 0.000 0.978 21 N CB 1.908 40.468 38.487 0.121 0.000 1.206 21 N HN 0.714 nan 8.380 nan 0.000 0.536 22 c N -0.202 118.563 118.600 0.275 0.000 3.283 22 c HA 0.679 5.249 4.570 0.000 0.000 0.359 22 c C -1.188 173.015 174.090 0.188 0.000 1.160 22 c CA -0.476 55.998 56.329 0.242 0.000 1.232 22 c CB 0.322 43.015 42.510 0.304 0.000 1.571 22 c HN 0.882 nan 8.230 nan 0.000 0.522 23 S N 3.142 118.938 115.700 0.161 0.000 2.570 23 S HA 0.933 5.403 4.470 0.000 0.000 0.270 23 S C -1.338 173.375 174.600 0.189 0.000 1.149 23 S CA -0.432 57.818 58.200 0.083 0.000 0.837 23 S CB 1.768 64.964 63.200 -0.007 0.000 1.124 23 S HN 1.944 nan 8.310 nan 0.000 0.465 24 Y N -0.393 120.000 120.300 0.156 0.000 2.644 24 Y HA 0.817 5.367 4.550 0.000 0.000 0.338 24 Y C 0.174 176.146 175.900 0.120 0.000 1.119 24 Y CA -1.063 57.172 58.100 0.224 0.000 1.060 24 Y CB 0.745 39.486 38.460 0.469 0.000 1.294 24 Y HN 0.497 nan 8.280 nan 0.000 0.472 25 E N -0.256 120.109 120.200 0.275 0.000 2.490 25 E HA 0.049 4.399 4.350 0.000 0.000 0.209 25 E C -0.809 175.795 176.600 0.007 0.000 0.971 25 E CA 0.334 56.784 56.400 0.082 0.000 0.988 25 E CB 0.483 30.212 29.700 0.050 0.000 1.029 25 E HN 0.673 nan 8.360 nan 0.000 0.496 26 D N 1.222 121.509 120.400 -0.187 0.000 2.396 26 D HA 0.055 4.695 4.640 0.000 0.000 0.225 26 D C 0.826 176.963 176.300 -0.272 0.000 1.121 26 D CA -0.108 53.580 54.000 -0.521 0.000 0.853 26 D CB 0.872 40.911 40.800 -1.269 0.000 1.043 26 D HN -0.150 nan 8.370 nan 0.000 0.500 27 S N 1.547 117.242 115.700 -0.007 0.000 2.595 27 S HA -0.095 4.375 4.470 0.000 0.000 0.235 27 S C 1.528 176.203 174.600 0.126 0.000 0.974 27 S CA 0.351 58.653 58.200 0.170 0.000 0.942 27 S CB 0.065 63.326 63.200 0.102 0.000 0.766 27 S HN 0.390 nan 8.310 nan 0.000 0.536 28 T N 1.396 115.942 114.554 -0.013 0.000 3.065 28 T HA 0.312 4.662 4.350 0.000 0.000 0.252 28 T C 0.124 174.944 174.700 0.200 0.000 1.099 28 T CA -0.401 61.722 62.100 0.039 0.000 1.063 28 T CB -0.302 68.508 68.868 -0.097 0.000 0.948 28 T HN 0.476 nan 8.240 nan 0.000 0.506 29 F N 3.303 123.291 119.950 0.062 0.000 2.590 29 F HA 0.038 4.565 4.527 0.000 0.000 0.389 29 F C 1.583 177.256 175.800 -0.212 0.000 1.049 29 F CA -0.259 57.657 58.000 -0.139 0.000 1.199 29 F CB 0.354 39.154 39.000 -0.333 0.000 1.058 29 F HN 0.359 nan 8.300 nan 0.000 0.556 30 N N 2.362 120.995 118.700 -0.112 0.000 2.227 30 N HA 0.001 4.741 4.740 0.000 0.000 0.196 30 N C -0.658 174.688 175.510 -0.274 0.000 1.142 30 N CA -0.294 52.696 53.050 -0.100 0.000 0.887 30 N CB 0.454 38.950 38.487 0.016 0.000 1.022 30 N HN 0.470 nan 8.380 nan 0.000 0.500 31 Y N 0.770 120.586 120.300 -0.807 0.000 2.406 31 Y HA 0.484 5.034 4.550 0.000 0.000 0.340 31 Y C -1.942 173.315 175.900 -1.072 0.000 0.975 31 Y CA -1.896 55.782 58.100 -0.703 0.000 1.056 31 Y CB 1.195 39.411 38.460 -0.406 0.000 1.210 31 Y HN -0.070 nan 8.280 nan 0.000 0.448 32 F N 7.819 127.296 119.950 -0.788 0.000 2.532 32 F HA 0.471 4.998 4.527 0.000 0.000 0.365 32 F C -2.609 172.787 175.800 -0.673 0.000 1.112 32 F CA -1.963 55.654 58.000 -0.637 0.000 1.082 32 F CB 1.433 40.227 39.000 -0.342 0.000 1.319 32 F HN 0.259 nan 8.300 nan 0.000 0.457 33 P HA 0.239 nan 4.420 nan 0.000 0.293 33 P C -1.312 175.925 177.300 -0.104 0.000 1.291 33 P CA -0.541 62.335 63.100 -0.373 0.000 0.867 33 P CB 1.442 32.897 31.700 -0.407 0.000 1.074 34 W N 2.227 123.459 121.300 -0.113 0.000 2.429 34 W HA 0.402 5.062 4.660 0.000 0.000 0.314 34 W C -0.475 176.068 176.519 0.040 0.000 1.062 34 W CA 0.180 57.574 57.345 0.082 0.000 1.211 34 W CB 0.965 30.469 29.460 0.073 0.000 1.305 34 W HN 0.289 nan 8.180 nan 0.000 0.476 35 Y N 1.704 122.230 120.300 0.376 0.000 2.387 35 Y HA 0.302 4.853 4.550 0.000 0.000 0.336 35 Y C 0.249 176.342 175.900 0.322 0.000 1.067 35 Y CA -1.107 57.172 58.100 0.299 0.000 1.114 35 Y CB 1.717 40.332 38.460 0.259 0.000 1.208 35 Y HN 0.293 nan 8.280 nan 0.000 0.458 36 Q N 3.557 123.527 119.800 0.282 0.000 2.372 36 Q HA 0.288 4.629 4.340 0.000 0.000 0.259 36 Q C -1.329 174.558 176.000 -0.188 0.000 0.993 36 Q CA -0.728 55.048 55.803 -0.046 0.000 0.854 36 Q CB 1.098 29.776 28.738 -0.100 0.000 1.231 36 Q HN 0.759 nan 8.270 nan 0.000 0.462 37 Q N 4.292 123.946 119.800 -0.244 0.000 2.348 37 Q HA 0.345 4.685 4.340 0.000 0.000 0.265 37 Q C -1.561 174.279 176.000 -0.267 0.000 0.998 37 Q CA -0.589 55.128 55.803 -0.143 0.000 0.831 37 Q CB 0.851 29.654 28.738 0.110 0.000 1.251 37 Q HN 0.545 nan 8.270 nan 0.000 0.456 38 F N 5.446 125.385 119.950 -0.018 0.000 2.394 38 F HA 0.363 4.890 4.527 0.000 0.000 0.340 38 F C -1.676 174.117 175.800 -0.012 0.000 1.105 38 F CA -2.381 55.604 58.000 -0.025 0.000 1.124 38 F CB 0.782 39.777 39.000 -0.009 0.000 1.145 38 F HN 0.456 nan 8.300 nan 0.000 0.505 39 P HA 0.106 nan 4.420 nan 0.000 0.258 39 P C 0.614 177.968 177.300 0.089 0.000 1.172 39 P CA 1.097 64.255 63.100 0.097 0.000 0.762 39 P CB 0.620 32.362 31.700 0.071 0.000 0.764 40 G N 3.275 112.111 108.800 0.060 0.000 3.031 40 G HA2 -0.129 3.831 3.960 0.000 0.000 0.198 40 G HA3 -0.129 3.831 3.960 0.000 0.000 0.198 40 G C -0.483 174.439 174.900 0.037 0.000 1.242 40 G CA -0.215 44.910 45.100 0.043 0.000 0.878 40 G HN 0.580 nan 8.290 nan 0.000 0.493 41 E N 0.485 120.721 120.200 0.060 0.000 2.378 41 E HA 0.638 4.988 4.350 0.000 0.000 0.265 41 E C 0.638 177.255 176.600 0.028 0.000 0.932 41 E CA -0.356 56.069 56.400 0.042 0.000 0.795 41 E CB 0.131 29.865 29.700 0.057 0.000 1.296 41 E HN 0.861 nan 8.360 nan 0.000 0.438 42 G N 0.501 109.301 108.800 -0.000 0.000 2.825 42 G HA2 0.272 4.232 3.960 0.000 0.000 0.241 42 G HA3 0.272 4.232 3.960 0.000 0.000 0.241 42 G C -2.163 172.723 174.900 -0.024 0.000 1.239 42 G CA -0.757 44.318 45.100 -0.042 0.000 0.859 42 G HN 0.332 nan 8.290 nan 0.000 0.598 43 P HA 0.422 nan 4.420 nan 0.000 0.276 43 P C -0.543 176.886 177.300 0.214 0.000 1.230 43 P CA 0.066 63.150 63.100 -0.027 0.000 0.776 43 P CB 1.360 32.836 31.700 -0.373 0.000 0.888 44 A N 3.520 126.516 122.820 0.294 0.000 2.343 44 A HA 0.517 4.838 4.320 0.000 0.000 0.316 44 A C -0.661 177.037 177.584 0.189 0.000 1.104 44 A CA -0.867 51.326 52.037 0.261 0.000 0.768 44 A CB 0.561 19.649 19.000 0.147 0.000 1.213 44 A HN 0.583 nan 8.150 nan 0.000 0.456 45 L N 2.527 123.730 121.223 -0.035 0.000 2.540 45 L HA 0.142 4.483 4.340 0.000 0.000 0.276 45 L C 0.741 177.522 176.870 -0.149 0.000 1.212 45 L CA 0.392 55.018 54.840 -0.358 0.000 0.893 45 L CB 0.533 42.386 42.059 -0.344 0.000 1.138 45 L HN 0.813 nan 8.230 nan 0.000 0.491 46 L N 6.658 127.805 121.223 -0.127 0.000 2.347 46 L HA 0.529 4.870 4.340 0.000 0.000 0.196 46 L C 0.147 176.911 176.870 -0.177 0.000 1.072 46 L CA 0.794 55.545 54.840 -0.149 0.000 0.817 46 L CB 0.242 42.249 42.059 -0.087 0.000 1.029 46 L HN 0.614 nan 8.230 nan 0.000 0.478 47 I N -0.183 120.337 120.570 -0.084 0.000 2.785 47 I HA 0.395 4.565 4.170 0.000 0.000 0.293 47 I C -1.527 174.602 176.117 0.020 0.000 1.446 47 I CA -0.168 61.099 61.300 -0.055 0.000 1.028 47 I CB 1.962 39.913 38.000 -0.081 0.000 1.349 47 I HN 0.278 nan 8.210 nan 0.000 0.438 48 S N 7.323 123.026 115.700 0.005 0.000 2.632 48 S HA 0.815 5.285 4.470 0.000 0.000 0.289 48 S C -1.065 173.546 174.600 0.018 0.000 1.115 48 S CA -0.703 57.485 58.200 -0.020 0.000 0.889 48 S CB 2.413 65.577 63.200 -0.059 0.000 1.116 48 S HN 0.700 nan 8.310 nan 0.000 0.486 49 I N 0.303 120.859 120.570 -0.023 0.000 2.894 49 I HA 0.525 4.696 4.170 0.000 0.000 0.302 49 I C -1.261 174.883 176.117 0.046 0.000 1.188 49 I CA -0.993 60.319 61.300 0.020 0.000 1.014 49 I CB 2.035 40.027 38.000 -0.014 0.000 1.242 49 I HN 0.741 nan 8.210 nan 0.000 0.430 50 R N 3.254 123.797 120.500 0.071 0.000 2.540 50 R HA 0.290 4.631 4.340 0.000 0.000 0.287 50 R C 1.026 177.323 176.300 -0.005 0.000 0.980 50 R CA -0.157 55.998 56.100 0.091 0.000 0.966 50 R CB 1.647 32.001 30.300 0.090 0.000 1.106 50 R HN 0.789 nan 8.270 nan 0.000 0.480 51 S N 0.486 116.197 115.700 0.018 0.000 2.465 51 S HA -0.152 4.318 4.470 0.000 0.000 0.241 51 S C 1.830 176.573 174.600 0.238 0.000 1.000 51 S CA 1.342 59.607 58.200 0.108 0.000 0.964 51 S CB -0.558 62.815 63.200 0.288 0.000 0.763 51 S HN 0.587 nan 8.310 nan 0.000 0.512 52 V N -1.458 118.544 119.914 0.147 0.000 3.217 52 V HA 0.230 4.350 4.120 0.000 0.000 0.264 52 V C 0.675 176.852 176.094 0.138 0.000 1.135 52 V CA 0.461 62.844 62.300 0.139 0.000 1.142 52 V CB -0.826 31.050 31.823 0.087 0.000 0.754 52 V HN 0.428 nan 8.190 nan 0.000 0.484 53 S N 1.380 117.164 115.700 0.140 0.000 2.739 53 S HA 0.539 5.009 4.470 0.000 0.000 0.306 53 S C 0.327 175.066 174.600 0.232 0.000 1.115 53 S CA 0.099 58.376 58.200 0.128 0.000 0.985 53 S CB 1.688 64.928 63.200 0.066 0.000 1.133 53 S HN 0.762 nan 8.310 nan 0.000 0.541 54 D N -0.660 119.842 120.400 0.170 0.000 2.525 54 D HA 0.195 4.835 4.640 0.000 0.000 0.231 54 D C -0.293 176.045 176.300 0.064 0.000 1.216 54 D CA -0.023 54.108 54.000 0.218 0.000 0.813 54 D CB 0.526 41.414 40.800 0.147 0.000 1.108 54 D HN 0.204 nan 8.370 nan 0.000 0.524 55 K N 0.316 120.698 120.400 -0.029 0.000 2.550 55 K HA 0.312 4.633 4.320 0.000 0.000 0.252 55 K C -1.594 174.918 176.600 -0.147 0.000 0.943 55 K CA -0.579 55.590 56.287 -0.196 0.000 0.806 55 K CB 2.316 34.663 32.500 -0.255 0.000 1.289 55 K HN -0.247 nan 8.250 nan 0.000 0.435 56 K N 2.900 123.188 120.400 -0.187 0.000 2.578 56 K HA 0.313 4.633 4.320 0.000 0.000 0.250 56 K C -1.543 174.981 176.600 -0.128 0.000 0.955 56 K CA -0.401 55.818 56.287 -0.113 0.000 0.825 56 K CB 1.826 34.288 32.500 -0.064 0.000 1.151 56 K HN 0.687 nan 8.250 nan 0.000 0.432 57 E N 1.879 122.025 120.200 -0.090 0.000 2.176 57 E HA 0.260 4.610 4.350 0.000 0.000 0.267 57 E C -1.493 175.104 176.600 -0.005 0.000 0.893 57 E CA -0.532 55.833 56.400 -0.059 0.000 0.761 57 E CB 1.446 31.104 29.700 -0.071 0.000 1.133 57 E HN 0.306 nan 8.360 nan 0.000 0.409 58 D N 3.267 123.693 120.400 0.043 0.000 2.478 58 D HA 0.374 5.014 4.640 0.000 0.000 0.240 58 D C -0.019 176.376 176.300 0.158 0.000 1.364 58 D CA 0.420 54.465 54.000 0.074 0.000 0.987 58 D CB 0.899 41.729 40.800 0.049 0.000 1.328 58 D HN 0.669 nan 8.370 nan 0.000 0.584 62 F N 0.798 120.728 119.950 -0.035 0.000 2.425 62 F HA 0.588 5.115 4.527 0.000 0.000 0.331 62 F C 0.461 176.202 175.800 -0.098 0.000 1.085 62 F CA -0.465 57.487 58.000 -0.080 0.000 1.028 62 F CB 1.933 40.870 39.000 -0.105 0.000 1.177 62 F HN -0.318 nan 8.300 nan 0.000 0.487 63 T N 3.465 118.034 114.554 0.026 0.000 3.109 63 T HA 0.498 4.849 4.350 0.000 0.000 0.311 63 T C -0.619 173.969 174.700 -0.186 0.000 1.011 63 T CA -0.489 61.548 62.100 -0.104 0.000 1.026 63 T CB 0.987 69.788 68.868 -0.111 0.000 1.047 63 T HN 0.318 nan 8.240 nan 0.000 0.448 64 I N 3.037 123.461 120.570 -0.245 0.000 2.353 64 I HA 0.466 4.636 4.170 0.000 0.000 0.293 64 I C -0.753 175.216 176.117 -0.246 0.000 0.992 64 I CA -0.652 60.532 61.300 -0.193 0.000 1.268 64 I CB 0.888 38.821 38.000 -0.112 0.000 1.387 64 I HN 0.524 nan 8.210 nan 0.000 0.478 65 F N 6.112 125.997 119.950 -0.109 0.000 2.426 65 F HA 0.421 4.948 4.527 0.000 0.000 0.348 65 F C -0.350 175.515 175.800 0.108 0.000 1.124 65 F CA -0.543 57.423 58.000 -0.057 0.000 1.008 65 F CB 1.438 40.333 39.000 -0.175 0.000 1.139 65 F HN 0.247 nan 8.300 nan 0.000 0.452 66 F N 4.718 124.714 119.950 0.077 0.000 2.507 66 F HA 0.427 4.955 4.527 0.000 0.000 0.325 66 F C -0.643 175.196 175.800 0.066 0.000 1.116 66 F CA -1.033 57.000 58.000 0.055 0.000 0.930 66 F CB 1.176 40.195 39.000 0.032 0.000 1.146 66 F HN 0.357 nan 8.300 nan 0.000 0.447 67 N N 5.634 123.953 118.700 -0.635 0.000 2.804 67 N HA 0.081 4.822 4.740 0.000 0.000 0.251 67 N C 0.702 175.759 175.510 -0.754 0.000 1.250 67 N CA -0.093 52.662 53.050 -0.493 0.000 0.820 67 N CB 1.079 39.427 38.487 -0.232 0.000 1.156 67 N HN 0.756 nan 8.380 nan 0.000 0.512 68 K N 2.463 122.331 120.400 -0.887 0.000 2.218 68 K HA -0.108 4.213 4.320 0.000 0.000 0.205 68 K C 1.795 178.280 176.600 -0.191 0.000 1.046 68 K CA 1.385 57.372 56.287 -0.500 0.000 0.933 68 K CB 0.013 32.482 32.500 -0.053 0.000 0.728 68 K HN 0.422 nan 8.250 nan 0.000 0.454 69 R N 0.566 120.961 120.500 -0.175 0.000 2.062 69 R HA -0.071 4.269 4.340 0.000 0.000 0.231 69 R C 1.402 177.626 176.300 -0.127 0.000 1.136 69 R CA 1.977 58.016 56.100 -0.103 0.000 0.948 69 R CB -0.110 30.142 30.300 -0.080 0.000 0.845 69 R HN 0.354 nan 8.270 nan 0.000 0.430 70 E N 0.246 120.341 120.200 -0.174 0.000 2.489 70 E HA 0.010 4.361 4.350 0.000 0.000 0.193 70 E C -0.553 175.883 176.600 -0.274 0.000 1.057 70 E CA -0.036 56.256 56.400 -0.179 0.000 0.866 70 E CB 0.403 30.016 29.700 -0.145 0.000 0.916 70 E HN 0.183 nan 8.360 nan 0.000 0.500 71 K N 1.174 121.347 120.400 -0.377 0.000 3.393 71 K HA -0.198 4.122 4.320 0.000 0.000 0.272 71 K C -0.973 175.225 176.600 -0.671 0.000 1.004 71 K CA 0.748 56.566 56.287 -0.781 0.000 0.764 71 K CB -1.122 30.853 32.500 -0.875 0.000 1.373 71 K HN 0.093 nan 8.250 nan 0.000 0.458 72 K N 0.411 120.598 120.400 -0.355 0.000 2.525 72 K HA 0.507 4.827 4.320 0.000 0.000 0.254 72 K C -1.008 175.598 176.600 0.010 0.000 0.934 72 K CA -0.978 55.231 56.287 -0.130 0.000 0.802 72 K CB 1.444 33.880 32.500 -0.105 0.000 1.295 72 K HN -0.056 nan 8.250 nan 0.000 0.433 73 L N 0.226 121.560 121.223 0.185 0.000 2.277 73 L HA 0.712 5.052 4.340 0.000 0.000 0.254 73 L C -0.305 176.762 176.870 0.328 0.000 1.044 73 L CA -0.820 54.207 54.840 0.311 0.000 0.842 73 L CB 1.632 43.962 42.059 0.452 0.000 1.422 73 L HN 0.805 nan 8.230 nan 0.000 0.422 74 S N -0.002 115.879 115.700 0.302 0.000 2.547 74 S HA 0.817 5.287 4.470 0.000 0.000 0.270 74 S C -1.787 172.806 174.600 -0.012 0.000 1.150 74 S CA -0.679 57.647 58.200 0.210 0.000 0.850 74 S CB 1.641 64.950 63.200 0.181 0.000 1.118 74 S HN 0.690 nan 8.310 nan 0.000 0.461 75 L N 2.244 123.318 121.223 -0.249 0.000 2.341 75 L HA 0.715 5.055 4.340 0.000 0.000 0.278 75 L C -1.592 175.304 176.870 0.043 0.000 1.005 75 L CA -0.148 54.434 54.840 -0.431 0.000 0.818 75 L CB 1.316 42.670 42.059 -1.175 0.000 1.259 75 L HN 0.929 nan 8.230 nan 0.000 0.418 76 H N 5.834 124.825 119.070 -0.132 0.000 2.595 76 H HA 0.468 5.024 4.556 0.000 0.000 0.313 76 H C -0.458 174.752 175.328 -0.197 0.000 1.023 76 H CA -0.571 55.414 56.048 -0.104 0.000 1.218 76 H CB 1.115 30.907 29.762 0.049 0.000 1.403 76 H HN 0.488 nan 8.280 nan 0.000 0.477 77 I N 3.105 123.567 120.570 -0.181 0.000 2.257 77 I HA 0.039 4.209 4.170 0.000 0.000 0.290 77 I C 0.783 176.739 176.117 -0.268 0.000 1.137 77 I CA -0.217 60.857 61.300 -0.376 0.000 1.255 77 I CB 0.092 37.885 38.000 -0.344 0.000 1.485 77 I HN 0.410 nan 8.210 nan 0.000 0.534 78 T N 3.692 118.112 114.554 -0.223 0.000 2.901 78 T HA 0.037 4.387 4.350 0.000 0.000 0.301 78 T C 0.305 174.916 174.700 -0.150 0.000 1.012 78 T CA 0.344 62.366 62.100 -0.130 0.000 1.135 78 T CB 0.123 68.957 68.868 -0.057 0.000 0.936 78 T HN 0.785 nan 8.240 nan 0.000 0.539 79 D N 3.404 123.750 120.400 -0.091 0.000 2.990 79 D HA -0.149 4.491 4.640 0.000 0.000 0.245 79 D C 0.235 176.488 176.300 -0.078 0.000 1.120 79 D CA 0.645 54.607 54.000 -0.063 0.000 0.838 79 D CB -0.904 39.864 40.800 -0.054 0.000 1.000 79 D HN 0.513 nan 8.370 nan 0.000 0.420 80 S N 1.120 116.785 115.700 -0.059 0.000 2.695 80 S HA 0.310 4.780 4.470 0.000 0.000 0.250 80 S C 0.435 175.037 174.600 0.004 0.000 1.355 80 S CA 0.019 58.194 58.200 -0.042 0.000 0.965 80 S CB 0.658 63.851 63.200 -0.012 0.000 0.987 80 S HN 0.587 nan 8.310 nan 0.000 0.576 81 Q N -0.006 119.818 119.800 0.040 0.000 2.791 81 Q HA 0.219 4.559 4.340 0.000 0.000 0.280 81 Q C -3.046 173.003 176.000 0.082 0.000 0.928 81 Q CA -1.234 54.606 55.803 0.063 0.000 0.819 81 Q CB 2.008 30.789 28.738 0.071 0.000 1.552 81 Q HN 0.315 nan 8.270 nan 0.000 0.410 82 P HA 0.136 nan 4.420 nan 0.000 0.277 82 P C 0.151 177.505 177.300 0.091 0.000 1.354 82 P CA 0.842 63.982 63.100 0.066 0.000 0.891 82 P CB 0.490 32.217 31.700 0.045 0.000 1.058 83 G N 4.199 113.083 108.800 0.140 0.000 3.345 83 G HA2 -0.170 3.791 3.960 0.000 0.000 0.199 83 G HA3 -0.170 3.791 3.960 0.000 0.000 0.199 83 G C 0.687 175.806 174.900 0.365 0.000 1.057 83 G CA -0.305 44.911 45.100 0.193 0.000 0.865 83 G HN 0.359 nan 8.290 nan 0.000 0.449 84 D N 1.797 122.382 120.400 0.307 0.000 2.378 84 D HA 0.162 4.803 4.640 0.000 0.000 0.222 84 D C 1.147 177.661 176.300 0.357 0.000 0.980 84 D CA 0.795 55.027 54.000 0.386 0.000 0.907 84 D CB 0.041 41.012 40.800 0.285 0.000 0.899 84 D HN 0.322 nan 8.370 nan 0.000 0.527 85 S N 0.409 116.271 115.700 0.270 0.000 2.498 85 S HA 0.507 4.977 4.470 0.000 0.000 0.281 85 S C 0.321 175.008 174.600 0.146 0.000 1.265 85 S CA -0.196 58.117 58.200 0.188 0.000 1.071 85 S CB 0.987 64.264 63.200 0.129 0.000 0.894 85 S HN 0.347 nan 8.310 nan 0.000 0.491 86 A N 3.357 126.146 122.820 -0.052 0.000 2.375 86 A HA 0.647 4.967 4.320 0.000 0.000 0.299 86 A C -0.694 176.633 177.584 -0.427 0.000 1.044 86 A CA -0.925 50.940 52.037 -0.287 0.000 0.585 86 A CB 0.373 18.925 19.000 -0.747 0.000 1.438 86 A HN 0.487 nan 8.150 nan 0.000 0.574 87 T N 0.945 115.220 114.554 -0.465 0.000 2.837 87 T HA 0.610 4.960 4.350 0.000 0.000 0.285 87 T C -1.497 172.835 174.700 -0.613 0.000 0.984 87 T CA 0.487 62.329 62.100 -0.430 0.000 1.049 87 T CB 0.154 68.831 68.868 -0.317 0.000 0.947 87 T HN 0.341 nan 8.240 nan 0.000 0.472 88 Y N 2.417 122.593 120.300 -0.207 0.000 2.328 88 Y HA 0.522 5.072 4.550 0.000 0.000 0.333 88 Y C -0.390 175.428 175.900 -0.137 0.000 0.958 88 Y CA -1.261 56.839 58.100 0.000 0.000 1.167 88 Y CB 0.660 39.258 38.460 0.229 0.000 1.151 88 Y HN 0.536 nan 8.280 nan 0.000 0.470 89 F N 1.867 121.982 119.950 0.275 0.000 2.425 89 F HA 0.533 5.060 4.527 0.000 0.000 0.331 89 F C 0.082 175.793 175.800 -0.150 0.000 1.085 89 F CA -0.974 57.092 58.000 0.111 0.000 1.028 89 F CB 1.176 40.256 39.000 0.132 0.000 1.177 89 F HN 0.383 nan 8.300 nan 0.000 0.487 90 c N 3.358 121.793 118.600 -0.276 0.000 2.301 90 c HA 0.912 5.482 4.570 0.000 0.000 0.323 90 c C -0.176 173.718 174.090 -0.327 0.000 1.265 90 c CA -0.267 55.496 56.329 -0.944 0.000 1.503 90 c CB -1.157 40.670 42.510 -1.139 0.000 2.195 90 c HN 0.929 nan 8.230 nan 0.000 0.477 91 A N 4.422 127.037 122.820 -0.342 0.000 2.346 91 A HA 1.040 5.360 4.320 0.000 0.000 0.313 91 A C -0.411 176.940 177.584 -0.387 0.000 1.140 91 A CA 0.001 51.790 52.037 -0.414 0.000 0.826 91 A CB 1.496 20.050 19.000 -0.744 0.000 1.332 91 A HN 2.079 nan 8.150 nan 0.000 0.457 92 A N 0.191 122.662 122.820 -0.582 0.000 2.606 92 A HA 0.894 5.215 4.320 0.000 0.000 0.293 92 A C -0.568 176.335 177.584 -1.136 0.000 1.082 92 A CA -0.331 51.180 52.037 -0.876 0.000 0.685 92 A CB 1.305 19.837 19.000 -0.781 0.000 1.284 92 A HN 1.718 nan 8.150 nan 0.000 0.408 93 R N -0.735 119.082 120.500 -1.138 0.000 2.733 93 R HA 0.732 5.072 4.340 0.000 0.000 0.272 93 R C -1.797 174.297 176.300 -0.342 0.000 1.029 93 R CA -0.814 54.821 56.100 -0.775 0.000 0.888 93 R CB 0.873 30.883 30.300 -0.484 0.000 1.251 93 R HN 1.284 nan 8.270 nan 0.000 0.464 94 Y N -1.148 119.113 120.300 -0.065 0.000 2.485 94 Y HA 0.391 4.941 4.550 0.000 0.000 0.345 94 Y C -0.162 175.733 175.900 -0.008 0.000 0.998 94 Y CA -1.516 56.621 58.100 0.061 0.000 1.059 94 Y CB 1.181 39.768 38.460 0.212 0.000 1.234 94 Y HN 0.579 nan 8.280 nan 0.000 0.461 95 Q N 1.934 121.848 119.800 0.190 0.000 2.308 95 Q HA 0.175 4.515 4.340 0.000 0.000 0.313 95 Q C 1.117 177.202 176.000 0.141 0.000 1.075 95 Q CA 2.234 58.093 55.803 0.094 0.000 0.995 95 Q CB 0.216 28.999 28.738 0.075 0.000 1.107 95 Q HN 1.359 nan 8.270 nan 0.000 0.380 96 G N 2.871 111.691 108.800 0.033 0.000 2.179 96 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 96 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 96 G C 0.470 175.374 174.900 0.008 0.000 0.977 96 G CA 0.204 45.329 45.100 0.042 0.000 0.641 96 G HN 0.942 nan 8.290 nan 0.000 0.533 104 L N 1.695 122.759 121.223 -0.265 0.000 2.294 104 L HA 0.750 5.090 4.340 0.000 0.000 0.283 104 L C -1.202 175.388 176.870 -0.466 0.000 1.015 104 L CA -0.505 54.080 54.840 -0.424 0.000 0.831 104 L CB 0.576 42.368 42.059 -0.445 0.000 1.217 104 L HN 0.518 nan 8.230 nan 0.000 0.420 105 I N 6.014 126.293 120.570 -0.484 0.000 2.371 105 I HA 0.281 4.451 4.170 0.000 0.000 0.290 105 I C -0.294 175.599 176.117 -0.373 0.000 1.028 105 I CA 0.526 61.647 61.300 -0.299 0.000 1.345 105 I CB 0.367 38.271 38.000 -0.160 0.000 1.407 105 I HN 0.376 nan 8.210 nan 0.000 0.501 106 F N 3.668 123.558 119.950 -0.100 0.000 2.422 106 F HA 0.624 5.151 4.527 0.000 0.000 0.333 106 F C 1.127 176.943 175.800 0.027 0.000 1.095 106 F CA -0.487 57.471 58.000 -0.070 0.000 1.038 106 F CB 1.433 40.349 39.000 -0.139 0.000 1.156 106 F HN 0.545 nan 8.300 nan 0.000 0.483 107 G N 0.025 108.990 108.800 0.276 0.000 2.634 107 G HA2 0.270 4.230 3.960 0.000 0.000 0.255 107 G HA3 0.270 4.230 3.960 0.000 0.000 0.255 107 G C 0.814 175.867 174.900 0.255 0.000 1.205 107 G CA -0.142 45.074 45.100 0.194 0.000 0.884 107 G HN 0.742 nan 8.290 nan 0.000 0.549 108 T N -2.235 112.413 114.554 0.157 0.000 3.227 108 T HA 0.389 4.739 4.350 0.000 0.000 0.257 108 T C 1.243 175.970 174.700 0.045 0.000 1.162 108 T CA 0.804 62.983 62.100 0.133 0.000 1.051 108 T CB -0.872 68.046 68.868 0.082 0.000 0.953 108 T HN 2.252 nan 8.240 nan 0.000 0.535 109 G N -0.234 108.521 108.800 -0.076 0.000 2.731 109 G HA2 0.003 3.964 3.960 0.000 0.000 0.686 109 G HA3 0.003 3.964 3.960 0.000 0.000 0.686 109 G C -0.517 174.240 174.900 -0.238 0.000 1.395 109 G CA -0.499 44.294 45.100 -0.512 0.000 0.870 109 G HN 0.624 nan 8.290 nan 0.000 0.591 110 T N 2.021 116.437 114.554 -0.229 0.000 3.050 110 T HA 0.585 4.936 4.350 0.000 0.000 0.310 110 T C 0.230 174.914 174.700 -0.025 0.000 0.978 110 T CA 0.121 62.199 62.100 -0.037 0.000 1.013 110 T CB 1.100 70.032 68.868 0.108 0.000 1.000 110 T HN 0.907 nan 8.240 nan 0.000 0.447 111 T N 2.913 117.440 114.554 -0.045 0.000 2.832 111 T HA 0.490 4.840 4.350 0.000 0.000 0.296 111 T C 0.091 174.812 174.700 0.035 0.000 0.968 111 T CA -0.501 61.576 62.100 -0.039 0.000 1.107 111 T CB 0.947 69.786 68.868 -0.049 0.000 0.916 111 T HN 0.292 nan 8.240 nan 0.000 0.517 112 V N 2.883 122.842 119.914 0.074 0.000 2.487 112 V HA 0.600 4.720 4.120 0.000 0.000 0.298 112 V C -0.096 176.045 176.094 0.077 0.000 1.028 112 V CA -0.651 61.721 62.300 0.121 0.000 0.860 112 V CB 2.049 34.044 31.823 0.288 0.000 0.991 112 V HN 0.923 nan 8.190 nan 0.000 0.427 113 S N 4.217 119.936 115.700 0.032 0.000 2.596 113 S HA 0.621 5.091 4.470 0.000 0.000 0.318 113 S C -0.891 173.689 174.600 -0.033 0.000 1.097 113 S CA -0.451 57.750 58.200 0.001 0.000 1.080 113 S CB 1.348 64.528 63.200 -0.033 0.000 0.991 113 S HN 0.458 nan 8.310 nan 0.000 0.471 114 V N 4.950 124.856 119.914 -0.015 0.000 2.277 114 V HA 0.402 4.522 4.120 0.000 0.000 0.269 114 V C 0.367 176.407 176.094 -0.089 0.000 1.036 114 V CA -0.468 61.806 62.300 -0.045 0.000 0.821 114 V CB 0.954 32.789 31.823 0.020 0.000 1.052 114 V HN 0.833 nan 8.190 nan 0.000 0.462 115 S N 6.830 122.397 115.700 -0.222 0.000 2.475 115 S HA 0.535 5.005 4.470 0.000 0.000 0.281 115 S C -2.076 172.386 174.600 -0.230 0.000 1.198 115 S CA -1.101 56.940 58.200 -0.265 0.000 1.063 115 S CB 1.279 64.228 63.200 -0.418 0.000 0.972 115 S HN 0.522 nan 8.310 nan 0.000 0.486 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 63.166 63.100 0.109 0.000 0.800 116 P CB 0.000 31.747 31.700 0.079 0.000 0.726