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 2w2w_1_E DATA FIRST_RESID 7 DATA SEQUENCE KQQGELYMWD SIDQKWTRHF CAIADAKLSF SDDIEQTMXX XXPLGSLCRG DATA SEQUENCE ILDLNTYNVV KAPQGKNQKS FVFILEPKQQ XXPPVEFATD KVEELFEWFQ DATA SEQUENCE SIREITW 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.523 176.600 -0.129 0.000 0.988 7 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 7 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 8 Q N 2.033 121.716 119.800 -0.195 0.000 2.271 8 Q HA 0.654 4.993 4.340 -0.001 0.000 0.258 8 Q C -0.502 175.320 176.000 -0.296 0.000 0.936 8 Q CA -0.225 55.356 55.803 -0.370 0.000 0.909 8 Q CB 1.274 29.649 28.738 -0.604 0.000 1.253 8 Q HN 0.818 nan 8.270 nan 0.000 0.440 9 Q N 2.316 121.974 119.800 -0.237 0.000 2.646 9 Q HA 0.591 4.931 4.340 -0.001 0.000 0.260 9 Q C -1.731 174.333 176.000 0.105 0.000 0.975 9 Q CA -0.007 55.800 55.803 0.006 0.000 0.936 9 Q CB 0.765 29.502 28.738 -0.002 0.000 1.591 9 Q HN 0.858 nan 8.270 nan 0.000 0.412 10 G N 1.801 110.676 108.800 0.126 0.000 2.340 10 G HA2 0.348 4.307 3.960 -0.001 0.000 0.299 10 G HA3 0.348 4.307 3.960 -0.001 0.000 0.299 10 G C -1.638 173.269 174.900 0.011 0.000 1.291 10 G CA -0.126 45.062 45.100 0.146 0.000 0.841 10 G HN 0.845 nan 8.290 nan 0.000 0.500 11 E N -0.657 119.604 120.200 0.100 0.000 2.343 11 E HA 0.693 5.042 4.350 -0.001 0.000 0.269 11 E C -0.658 175.881 176.600 -0.102 0.000 1.047 11 E CA -0.573 55.842 56.400 0.026 0.000 0.874 11 E CB 1.331 31.056 29.700 0.042 0.000 1.033 11 E HN 0.471 nan 8.360 nan 0.000 0.409 12 L N 2.328 123.460 121.223 -0.152 0.000 2.415 12 L HA 0.425 4.764 4.340 -0.001 0.000 0.256 12 L C -1.109 175.696 176.870 -0.108 0.000 1.010 12 L CA -1.296 53.430 54.840 -0.190 0.000 0.826 12 L CB 1.742 43.622 42.059 -0.299 0.000 1.405 12 L HN 0.691 nan 8.230 nan 0.000 0.410 13 Y N 1.073 121.419 120.300 0.077 0.000 2.310 13 Y HA 0.540 5.089 4.550 -0.001 0.000 0.326 13 Y C 0.219 176.273 175.900 0.257 0.000 1.151 13 Y CA -0.294 57.912 58.100 0.176 0.000 1.195 13 Y CB 1.604 40.041 38.460 -0.040 0.000 1.210 13 Y HN 0.295 nan 8.280 nan 0.000 0.483 14 M N 2.809 122.680 119.600 0.453 0.000 2.464 14 M HA 0.181 4.660 4.480 -0.001 0.000 0.308 14 M C -1.244 175.189 176.300 0.221 0.000 1.127 14 M CA -0.528 54.813 55.300 0.069 0.000 0.913 14 M CB 2.436 34.672 32.600 -0.607 0.000 1.689 14 M HN 0.708 nan 8.290 nan 0.000 0.445 15 W N 3.956 125.038 121.300 -0.363 0.000 2.332 15 W HA 0.214 4.873 4.660 -0.001 0.000 0.306 15 W C -1.026 175.224 176.519 -0.450 0.000 1.149 15 W CA -0.198 56.710 57.345 -0.727 0.000 1.271 15 W CB 0.762 29.628 29.460 -0.991 0.000 1.243 15 W HN 0.567 nan 8.180 nan 0.000 0.459 16 D N 3.701 123.577 120.400 -0.873 0.000 2.380 16 D HA 0.040 4.679 4.640 -0.001 0.000 0.230 16 D C 1.262 176.883 176.300 -1.132 0.000 1.154 16 D CA -0.018 53.531 54.000 -0.751 0.000 0.859 16 D CB 1.269 41.813 40.800 -0.426 0.000 1.045 16 D HN 0.333 nan 8.370 nan 0.000 0.495 17 S N 2.785 117.978 115.700 -0.844 0.000 2.595 17 S HA -0.108 4.361 4.470 -0.001 0.000 0.235 17 S C 1.530 175.880 174.600 -0.416 0.000 0.974 17 S CA 0.059 57.875 58.200 -0.641 0.000 0.942 17 S CB 0.020 63.057 63.200 -0.272 0.000 0.766 17 S HN 0.438 nan 8.310 nan 0.000 0.536 18 I N 2.803 123.137 120.570 -0.393 0.000 2.731 18 I HA 0.079 4.249 4.170 -0.001 0.000 0.235 18 I C 1.501 177.465 176.117 -0.254 0.000 1.064 18 I CA 0.513 61.663 61.300 -0.250 0.000 1.439 18 I CB -0.695 37.199 38.000 -0.178 0.000 1.255 18 I HN 0.112 nan 8.210 nan 0.000 0.446 19 D N 1.298 121.533 120.400 -0.275 0.000 2.392 19 D HA -0.088 4.552 4.640 -0.001 0.000 0.228 19 D C 0.298 176.425 176.300 -0.290 0.000 1.003 19 D CA 0.290 54.157 54.000 -0.223 0.000 0.917 19 D CB -0.165 40.533 40.800 -0.170 0.000 0.890 19 D HN 0.346 nan 8.370 nan 0.000 0.532 20 Q N -1.330 118.171 119.800 -0.498 0.000 2.435 20 Q HA -0.213 4.126 4.340 -0.001 0.000 0.312 20 Q C 0.156 175.867 176.000 -0.481 0.000 1.333 20 Q CA 1.324 56.774 55.803 -0.588 0.000 0.883 20 Q CB -2.374 26.279 28.738 -0.141 0.000 1.170 20 Q HN 0.574 nan 8.270 nan 0.000 0.443 21 K N -0.609 119.382 120.400 -0.683 0.000 2.512 21 K HA 0.634 4.953 4.320 -0.001 0.000 0.263 21 K C -1.105 175.406 176.600 -0.149 0.000 0.966 21 K CA -0.579 55.600 56.287 -0.181 0.000 0.851 21 K CB 0.825 33.302 32.500 -0.039 0.000 1.395 21 K HN 0.197 nan 8.250 nan 0.000 0.440 22 W N 1.682 123.134 121.300 0.252 0.000 2.316 22 W HA 0.520 5.180 4.660 -0.000 0.000 0.321 22 W C 0.706 177.372 176.519 0.245 0.000 1.203 22 W CA 0.206 57.718 57.345 0.279 0.000 1.214 22 W CB 1.936 31.521 29.460 0.208 0.000 1.169 22 W HN 0.787 nan 8.180 nan 0.000 0.561 23 T N 0.119 115.012 114.554 0.565 0.000 2.907 23 T HA 0.595 4.944 4.350 -0.001 0.000 0.292 23 T C -0.603 174.431 174.700 0.556 0.000 1.043 23 T CA -1.353 61.021 62.100 0.457 0.000 1.003 23 T CB 1.558 70.640 68.868 0.357 0.000 1.084 23 T HN 0.335 nan 8.240 nan 0.000 0.483 24 R N 1.727 122.386 120.500 0.265 0.000 2.221 24 R HA 0.423 4.762 4.340 -0.001 0.000 0.327 24 R C -0.182 176.156 176.300 0.064 0.000 1.033 24 R CA -0.515 55.667 56.100 0.137 0.000 0.887 24 R CB 0.404 30.695 30.300 -0.014 0.000 1.057 24 R HN 0.680 nan 8.270 nan 0.000 0.455 25 H N 2.373 121.493 119.070 0.084 0.000 2.637 25 H HA 0.155 4.711 4.556 -0.001 0.000 0.363 25 H C -1.119 174.310 175.328 0.168 0.000 1.131 25 H CA -0.910 55.239 56.048 0.170 0.000 1.183 25 H CB 2.269 32.187 29.762 0.259 0.000 1.637 25 H HN 0.425 nan 8.280 nan 0.000 0.531 26 F N 2.773 122.835 119.950 0.186 0.000 2.420 26 F HA 0.351 4.877 4.527 -0.002 0.000 0.352 26 F C -0.589 175.314 175.800 0.172 0.000 1.108 26 F CA -0.428 57.654 58.000 0.137 0.000 1.162 26 F CB 0.316 39.374 39.000 0.097 0.000 1.118 26 F HN 0.440 nan 8.300 nan 0.000 0.510 27 C N 4.485 123.406 119.300 -0.631 0.000 2.779 27 C HA 0.984 5.444 4.460 -0.001 0.000 0.314 27 C C -0.159 174.577 174.990 -0.424 0.000 1.231 27 C CA -0.677 58.120 59.018 -0.368 0.000 1.652 27 C CB 0.779 28.338 27.740 -0.301 0.000 2.198 27 C HN 1.094 nan 8.230 nan 0.000 0.483 28 A N 1.160 123.939 122.820 -0.068 0.000 2.572 28 A HA 0.887 5.207 4.320 -0.001 0.000 0.295 28 A C -1.504 176.155 177.584 0.126 0.000 1.072 28 A CA -0.360 51.705 52.037 0.048 0.000 0.691 28 A CB 0.893 19.931 19.000 0.064 0.000 1.291 28 A HN 0.797 nan 8.150 nan 0.000 0.404 29 I N 1.433 122.059 120.570 0.093 0.000 2.410 29 I HA 0.584 4.753 4.170 -0.001 0.000 0.286 29 I C 0.184 176.320 176.117 0.031 0.000 1.009 29 I CA -0.297 61.043 61.300 0.066 0.000 1.111 29 I CB 1.720 39.735 38.000 0.024 0.000 1.262 29 I HN 0.803 nan 8.210 nan 0.000 0.443 30 A N 4.268 127.117 122.820 0.048 0.000 2.371 30 A HA 0.737 5.056 4.320 -0.001 0.000 0.311 30 A C -0.233 177.374 177.584 0.038 0.000 1.068 30 A CA -0.299 51.760 52.037 0.037 0.000 0.744 30 A CB 1.204 20.232 19.000 0.047 0.000 1.239 30 A HN 0.816 nan 8.150 nan 0.000 0.435 31 D N 0.554 120.970 120.400 0.026 0.000 3.927 31 D HA -0.275 4.365 4.640 -0.001 0.000 0.142 31 D C 0.880 177.200 176.300 0.033 0.000 0.830 31 D CA 3.100 57.117 54.000 0.028 0.000 1.091 31 D CB -0.850 39.971 40.800 0.035 0.000 0.495 31 D HN 1.443 nan 8.370 nan 0.000 0.489 32 A N -0.235 122.613 122.820 0.048 0.000 2.676 32 A HA 0.609 4.928 4.320 -0.001 0.000 0.297 32 A C 0.176 177.811 177.584 0.085 0.000 1.132 32 A CA 0.869 52.942 52.037 0.060 0.000 0.972 32 A CB -0.036 19.000 19.000 0.060 0.000 1.197 32 A HN 0.586 nan 8.150 nan 0.000 0.524 33 K N 0.215 120.666 120.400 0.084 0.000 2.324 33 K HA 0.772 5.091 4.320 -0.001 0.000 0.253 33 K C -1.141 175.529 176.600 0.117 0.000 0.932 33 K CA -0.457 55.895 56.287 0.109 0.000 0.799 33 K CB 1.436 33.994 32.500 0.098 0.000 1.154 33 K HN 0.515 nan 8.250 nan 0.000 0.425 34 L N 2.774 124.085 121.223 0.147 0.000 2.298 34 L HA 0.551 4.890 4.340 -0.001 0.000 0.284 34 L C 0.026 177.024 176.870 0.214 0.000 1.013 34 L CA -0.618 54.314 54.840 0.154 0.000 0.824 34 L CB 1.727 43.856 42.059 0.116 0.000 1.221 34 L HN 0.942 nan 8.230 nan 0.000 0.418 35 S N 4.117 119.931 115.700 0.190 0.000 2.509 35 S HA 0.730 5.200 4.470 -0.001 0.000 0.297 35 S C -0.709 174.059 174.600 0.280 0.000 1.118 35 S CA -0.648 57.672 58.200 0.200 0.000 1.074 35 S CB 1.561 64.835 63.200 0.124 0.000 1.038 35 S HN 0.492 nan 8.310 nan 0.000 0.498 36 F N 0.101 120.125 119.950 0.123 0.000 2.561 36 F HA 0.785 5.311 4.527 -0.001 0.000 0.313 36 F C -0.075 175.852 175.800 0.213 0.000 1.126 36 F CA -0.934 57.161 58.000 0.159 0.000 0.918 36 F CB 1.103 40.200 39.000 0.162 0.000 1.199 36 F HN 0.734 nan 8.300 nan 0.000 0.444 37 S N 1.394 117.281 115.700 0.312 0.000 2.671 37 S HA 0.395 4.864 4.470 -0.001 0.000 0.272 37 S C -0.414 174.341 174.600 0.258 0.000 1.174 37 S CA -0.759 57.560 58.200 0.198 0.000 1.004 37 S CB 0.849 64.186 63.200 0.228 0.000 1.077 37 S HN 0.708 nan 8.310 nan 0.000 0.553 38 D N 0.655 121.120 120.400 0.108 0.000 2.377 38 D HA 0.166 4.806 4.640 -0.001 0.000 0.245 38 D C -0.385 175.835 176.300 -0.132 0.000 1.196 38 D CA -0.077 53.950 54.000 0.045 0.000 0.962 38 D CB 0.315 41.123 40.800 0.013 0.000 1.127 38 D HN 0.639 nan 8.370 nan 0.000 0.471 39 D N 1.125 121.374 120.400 -0.252 0.000 2.536 39 D HA -0.095 4.544 4.640 -0.001 0.000 0.260 39 D C 1.417 177.632 176.300 -0.142 0.000 1.270 39 D CA 0.089 53.896 54.000 -0.322 0.000 0.934 39 D CB -0.051 40.649 40.800 -0.167 0.000 1.129 39 D HN 0.375 nan 8.370 nan 0.000 0.533 40 I N 0.666 121.167 120.570 -0.115 0.000 3.334 40 I HA -0.050 4.119 4.170 -0.001 0.000 0.282 40 I C 1.072 177.177 176.117 -0.020 0.000 1.313 40 I CA 0.676 61.955 61.300 -0.035 0.000 1.396 40 I CB 0.048 38.053 38.000 0.008 0.000 1.054 40 I HN 0.225 nan 8.210 nan 0.000 0.495 41 E N 0.981 121.166 120.200 -0.024 0.000 2.276 41 E HA -0.075 4.275 4.350 -0.001 0.000 0.193 41 E C 2.444 179.042 176.600 -0.003 0.000 0.983 41 E CA 1.002 57.402 56.400 0.000 0.000 0.861 41 E CB 0.127 29.840 29.700 0.022 0.000 0.817 41 E HN 0.777 nan 8.360 nan 0.000 0.485 42 Q N 0.549 120.339 119.800 -0.016 0.000 2.389 42 Q HA -0.064 4.275 4.340 -0.001 0.000 0.204 42 Q C 2.054 178.048 176.000 -0.011 0.000 0.944 42 Q CA 1.379 57.175 55.803 -0.011 0.000 0.908 42 Q CB -0.871 27.857 28.738 -0.017 0.000 1.002 42 Q HN 0.398 nan 8.270 nan 0.000 0.493 43 T N -3.161 111.385 114.554 -0.014 0.000 2.821 43 T HA 0.219 4.568 4.350 -0.001 0.000 0.267 43 T C 1.543 176.239 174.700 -0.008 0.000 1.046 43 T CA 1.723 63.816 62.100 -0.012 0.000 1.139 43 T CB -0.939 67.921 68.868 -0.015 0.000 0.871 43 T HN 0.837 nan 8.240 nan 0.000 0.454 50 L N -0.911 120.306 121.223 -0.010 0.000 3.821 50 L HA 0.986 5.326 4.340 -0.001 0.000 0.188 50 L C 1.553 178.415 176.870 -0.013 0.000 1.156 50 L CA 0.958 55.792 54.840 -0.010 0.000 0.888 50 L CB -0.845 41.209 42.059 -0.008 0.000 1.614 50 L HN 2.089 nan 8.230 nan 0.000 0.671 51 G N -0.214 108.579 108.800 -0.011 0.000 2.862 51 G HA2 0.312 4.272 3.960 -0.001 0.000 0.686 51 G HA3 0.312 4.272 3.960 -0.001 0.000 0.686 51 G C -0.224 174.670 174.900 -0.011 0.000 1.134 51 G CA 0.405 45.497 45.100 -0.012 0.000 0.791 51 G HN 1.942 nan 8.290 nan 0.000 0.592 52 S N 0.343 116.039 115.700 -0.007 0.000 2.501 52 S HA 0.631 5.100 4.470 -0.001 0.000 0.301 52 S C 0.962 175.565 174.600 0.005 0.000 1.096 52 S CA -0.130 58.065 58.200 -0.007 0.000 1.063 52 S CB 1.480 64.672 63.200 -0.014 0.000 1.042 52 S HN 1.675 nan 8.310 nan 0.000 0.494 53 L N 4.093 125.320 121.223 0.007 0.000 2.629 53 L HA 0.509 4.848 4.340 -0.001 0.000 0.230 53 L C -0.097 176.811 176.870 0.063 0.000 1.151 53 L CA 0.223 55.087 54.840 0.040 0.000 0.924 53 L CB 0.188 42.253 42.059 0.009 0.000 1.137 53 L HN 0.730 nan 8.230 nan 0.000 0.457 54 C N -0.099 119.201 119.300 -0.000 0.000 2.945 54 C HA 0.342 4.801 4.460 -0.001 0.000 0.216 54 C C 1.766 176.663 174.990 -0.155 0.000 1.319 54 C CA 0.077 59.062 59.018 -0.056 0.000 1.036 54 C CB -0.477 27.256 27.740 -0.013 0.000 1.871 54 C HN 0.553 nan 8.230 nan 0.000 0.660 55 R N 0.448 120.810 120.500 -0.230 0.000 2.328 55 R HA 0.500 4.840 4.340 -0.001 0.000 0.207 55 R C 0.945 176.995 176.300 -0.417 0.000 1.056 55 R CA 1.364 57.318 56.100 -0.243 0.000 1.016 55 R CB -0.288 29.925 30.300 -0.145 0.000 0.872 55 R HN 1.089 nan 8.270 nan 0.000 0.471 56 G N -1.302 107.064 108.800 -0.723 0.000 2.703 56 G HA2 0.567 4.526 3.960 -0.001 0.000 0.294 56 G HA3 0.567 4.526 3.960 -0.001 0.000 0.294 56 G C -1.555 173.143 174.900 -0.336 0.000 1.451 56 G CA -0.500 44.215 45.100 -0.642 0.000 0.869 56 G HN 0.164 nan 8.290 nan 0.000 0.516 57 I N 0.860 121.438 120.570 0.014 0.000 2.569 57 I HA 0.410 4.579 4.170 -0.001 0.000 0.290 57 I C -0.795 175.462 176.117 0.233 0.000 1.088 57 I CA -0.700 60.681 61.300 0.136 0.000 1.047 57 I CB 2.362 40.411 38.000 0.082 0.000 1.237 57 I HN 0.173 nan 8.210 nan 0.000 0.421 58 L N 4.799 126.187 121.223 0.275 0.000 2.329 58 L HA 0.425 4.764 4.340 -0.001 0.000 0.279 58 L C -0.473 176.560 176.870 0.272 0.000 1.014 58 L CA -0.637 54.387 54.840 0.305 0.000 0.814 58 L CB 1.739 43.944 42.059 0.244 0.000 1.257 58 L HN 0.475 nan 8.230 nan 0.000 0.424 59 D N 3.146 123.730 120.400 0.306 0.000 2.411 59 D HA 0.182 4.822 4.640 -0.001 0.000 0.225 59 D C 0.971 177.455 176.300 0.306 0.000 1.156 59 D CA -0.086 54.052 54.000 0.230 0.000 0.874 59 D CB 1.141 42.028 40.800 0.145 0.000 1.034 59 D HN 0.412 nan 8.370 nan 0.000 0.502 60 L N 3.207 124.578 121.223 0.248 0.000 2.191 60 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 60 L C 1.878 178.870 176.870 0.204 0.000 1.103 60 L CA 0.479 55.470 54.840 0.252 0.000 0.769 60 L CB -0.322 41.828 42.059 0.152 0.000 0.908 60 L HN 0.376 nan 8.230 nan 0.000 0.438 61 N N -0.118 118.664 118.700 0.137 0.000 2.272 61 N HA -0.171 4.569 4.740 -0.001 0.000 0.185 61 N C 1.944 177.489 175.510 0.058 0.000 1.014 61 N CA 2.003 55.104 53.050 0.085 0.000 0.870 61 N CB -0.267 38.254 38.487 0.058 0.000 0.975 61 N HN 0.473 nan 8.380 nan 0.000 0.433 62 T N -3.059 111.521 114.554 0.043 0.000 3.065 62 T HA 0.076 4.426 4.350 -0.001 0.000 0.252 62 T C 0.628 175.227 174.700 -0.170 0.000 1.099 62 T CA 0.111 62.154 62.100 -0.095 0.000 1.063 62 T CB -0.070 68.679 68.868 -0.198 0.000 0.948 62 T HN 0.013 nan 8.240 nan 0.000 0.506 63 Y N 0.557 120.899 120.300 0.070 0.000 2.602 63 Y HA 0.624 5.173 4.550 -0.001 0.000 0.330 63 Y C 0.389 176.341 175.900 0.086 0.000 1.114 63 Y CA -1.342 56.808 58.100 0.082 0.000 1.182 63 Y CB 1.587 40.111 38.460 0.106 0.000 1.305 63 Y HN 0.066 nan 8.280 nan 0.000 0.502 64 N N -0.788 118.094 118.700 0.303 0.000 2.321 64 N HA 0.651 5.390 4.740 -0.001 0.000 0.290 64 N C -2.036 173.589 175.510 0.191 0.000 1.212 64 N CA -0.838 52.342 53.050 0.216 0.000 0.767 64 N CB 2.377 40.975 38.487 0.185 0.000 1.494 64 N HN 0.277 nan 8.380 nan 0.000 0.479 65 V N 0.135 120.113 119.914 0.106 0.000 2.357 65 V HA 0.652 4.771 4.120 -0.001 0.000 0.284 65 V C -0.270 175.893 176.094 0.115 0.000 1.018 65 V CA -0.693 61.640 62.300 0.056 0.000 0.841 65 V CB 0.952 32.635 31.823 -0.234 0.000 0.991 65 V HN 0.249 nan 8.190 nan 0.000 0.437 66 V N 3.702 123.771 119.914 0.259 0.000 2.667 66 V HA 0.554 4.673 4.120 -0.001 0.000 0.308 66 V C 0.086 176.453 176.094 0.454 0.000 1.048 66 V CA -0.856 61.637 62.300 0.322 0.000 0.928 66 V CB 1.978 33.932 31.823 0.218 0.000 1.004 66 V HN 0.947 nan 8.190 nan 0.000 0.444 67 K N 1.628 122.269 120.400 0.402 0.000 2.118 67 K HA 0.784 5.103 4.320 -0.001 0.000 0.254 67 K C -0.461 176.233 176.600 0.155 0.000 0.961 67 K CA -0.552 55.887 56.287 0.253 0.000 0.876 67 K CB 1.624 34.065 32.500 -0.099 0.000 1.077 67 K HN 0.864 nan 8.250 nan 0.000 0.440 68 A N 4.933 127.840 122.820 0.144 0.000 2.394 68 A HA 0.337 4.657 4.320 -0.001 0.000 0.333 68 A C -2.169 175.456 177.584 0.068 0.000 1.397 68 A CA -1.641 50.450 52.037 0.091 0.000 0.884 68 A CB 0.538 19.582 19.000 0.072 0.000 1.147 68 A HN 0.588 nan 8.150 nan 0.000 0.505 69 P HA -0.266 nan 4.420 nan 0.000 0.213 69 P C 1.643 178.955 177.300 0.021 0.000 1.170 69 P CA 1.544 64.671 63.100 0.045 0.000 0.902 69 P CB 0.120 31.840 31.700 0.033 0.000 0.789 70 Q N 0.316 120.117 119.800 0.002 0.000 2.439 70 Q HA 0.012 4.352 4.340 -0.001 0.000 0.211 70 Q C 1.028 176.997 176.000 -0.052 0.000 0.978 70 Q CA 1.552 57.340 55.803 -0.025 0.000 0.897 70 Q CB -1.050 27.674 28.738 -0.023 0.000 0.956 70 Q HN 0.233 nan 8.270 nan 0.000 0.483 71 G N 0.903 109.679 108.800 -0.039 0.000 2.615 71 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.218 71 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.218 71 G C -1.113 173.752 174.900 -0.058 0.000 1.339 71 G CA -0.104 44.955 45.100 -0.068 0.000 0.884 71 G HN 0.433 nan 8.290 nan 0.000 0.559 72 K N -0.134 120.225 120.400 -0.068 0.000 2.589 72 K HA 0.354 4.673 4.320 -0.001 0.000 0.265 72 K C 0.055 176.611 176.600 -0.073 0.000 0.935 72 K CA -0.319 55.915 56.287 -0.089 0.000 0.850 72 K CB 0.868 33.307 32.500 -0.103 0.000 1.372 72 K HN 0.947 nan 8.250 nan 0.000 0.420 73 N N 3.771 122.349 118.700 -0.202 0.000 2.707 73 N HA -0.231 4.508 4.740 -0.001 0.000 0.253 73 N C -0.707 174.830 175.510 0.045 0.000 0.998 73 N CA 1.706 54.619 53.050 -0.229 0.000 0.751 73 N CB -0.703 37.263 38.487 -0.868 0.000 0.920 73 N HN 0.836 nan 8.380 nan 0.000 0.539 74 Q N -4.152 115.635 119.800 -0.022 0.000 2.416 74 Q HA -0.218 4.121 4.340 -0.001 0.000 0.235 74 Q C -0.577 175.355 176.000 -0.113 0.000 0.773 74 Q CA 1.265 57.046 55.803 -0.036 0.000 1.286 74 Q CB -0.595 28.151 28.738 0.013 0.000 1.556 74 Q HN 0.343 nan 8.270 nan 0.000 0.650 75 K N -0.066 120.232 120.400 -0.171 0.000 2.244 75 K HA 0.430 4.750 4.320 -0.001 0.000 0.260 75 K C 0.707 177.083 176.600 -0.373 0.000 0.951 75 K CA -0.430 55.609 56.287 -0.413 0.000 0.826 75 K CB 1.750 33.741 32.500 -0.849 0.000 1.108 75 K HN -0.082 nan 8.250 nan 0.000 0.433 76 S N 1.566 116.961 115.700 -0.509 0.000 2.395 76 S HA 0.079 4.548 4.470 -0.001 0.000 0.225 76 S C 0.035 174.188 174.600 -0.743 0.000 1.027 76 S CA 0.878 58.628 58.200 -0.750 0.000 0.965 76 S CB -0.004 62.450 63.200 -1.242 0.000 0.812 76 S HN 0.428 nan 8.310 nan 0.000 0.482 77 F N 1.240 121.140 119.950 -0.083 0.000 2.434 77 F HA 0.595 5.121 4.527 -0.001 0.000 0.355 77 F C -0.184 175.624 175.800 0.013 0.000 1.115 77 F CA -1.253 56.748 58.000 0.001 0.000 1.010 77 F CB 1.237 40.261 39.000 0.040 0.000 1.234 77 F HN -0.155 nan 8.300 nan 0.000 0.439 78 V N 2.583 122.618 119.914 0.202 0.000 3.007 78 V HA 0.859 4.978 4.120 -0.001 0.000 0.311 78 V C -1.323 174.958 176.094 0.311 0.000 1.120 78 V CA -1.119 61.278 62.300 0.162 0.000 0.980 78 V CB 2.154 34.004 31.823 0.045 0.000 1.033 78 V HN 0.529 nan 8.190 nan 0.000 0.429 79 F N 2.774 122.863 119.950 0.233 0.000 2.579 79 F HA 0.909 5.436 4.527 -0.001 0.000 0.324 79 F C -0.880 175.065 175.800 0.242 0.000 1.058 79 F CA -1.486 56.676 58.000 0.270 0.000 0.944 79 F CB 1.583 40.795 39.000 0.353 0.000 1.245 79 F HN 0.498 nan 8.300 nan 0.000 0.477 80 I N 2.813 123.583 120.570 0.333 0.000 2.498 80 I HA 0.289 4.458 4.170 -0.001 0.000 0.290 80 I C -1.344 174.915 176.117 0.237 0.000 1.032 80 I CA -0.948 60.453 61.300 0.169 0.000 1.073 80 I CB 2.103 40.171 38.000 0.113 0.000 1.251 80 I HN 0.451 nan 8.210 nan 0.000 0.426 81 L N 6.553 127.866 121.223 0.151 0.000 2.288 81 L HA 0.251 4.591 4.340 -0.001 0.000 0.283 81 L C 0.247 177.225 176.870 0.180 0.000 1.072 81 L CA -0.113 54.797 54.840 0.116 0.000 0.862 81 L CB 0.221 42.191 42.059 -0.147 0.000 1.245 81 L HN 0.529 nan 8.230 nan 0.000 0.432 82 E N 4.219 124.578 120.200 0.265 0.000 2.175 82 E HA 0.566 4.915 4.350 -0.001 0.000 0.278 82 E C -2.704 174.092 176.600 0.328 0.000 0.969 82 E CA -2.237 54.327 56.400 0.273 0.000 0.796 82 E CB 1.211 31.010 29.700 0.164 0.000 1.104 82 E HN 0.197 nan 8.360 nan 0.000 0.395 83 P HA 0.132 nan 4.420 nan 0.000 0.277 83 P C 0.108 177.390 177.300 -0.029 0.000 1.240 83 P CA -0.302 62.773 63.100 -0.042 0.000 0.798 83 P CB 0.818 32.434 31.700 -0.139 0.000 0.979 84 K N -0.673 119.677 120.400 -0.084 0.000 2.487 84 K HA 0.300 4.619 4.320 -0.001 0.000 0.192 84 K C 1.060 177.632 176.600 -0.047 0.000 1.027 84 K CA 1.095 57.359 56.287 -0.038 0.000 1.054 84 K CB -1.105 31.376 32.500 -0.032 0.000 0.824 84 K HN 0.718 nan 8.250 nan 0.000 0.510 85 Q N -0.123 119.635 119.800 -0.070 0.000 2.331 85 Q HA 0.639 4.978 4.340 -0.001 0.000 0.267 85 Q C 0.517 176.498 176.000 -0.032 0.000 1.006 85 Q CA -0.153 55.619 55.803 -0.052 0.000 0.818 85 Q CB 0.021 28.719 28.738 -0.067 0.000 1.276 85 Q HN 1.142 nan 8.270 nan 0.000 0.450 90 P HA 0.416 nan 4.420 nan 0.000 0.279 90 P C -0.957 176.325 177.300 -0.030 0.000 1.239 90 P CA -0.403 62.739 63.100 0.071 0.000 0.789 90 P CB 0.672 32.400 31.700 0.047 0.000 0.933 91 V N 2.986 122.826 119.914 -0.124 0.000 2.394 91 V HA 0.234 4.354 4.120 -0.001 0.000 0.282 91 V C 0.314 176.157 176.094 -0.419 0.000 1.031 91 V CA -0.386 61.703 62.300 -0.351 0.000 0.881 91 V CB 0.867 32.392 31.823 -0.497 0.000 0.982 91 V HN 0.504 nan 8.190 nan 0.000 0.451 92 E N 4.622 124.549 120.200 -0.455 0.000 2.113 92 E HA 0.516 4.865 4.350 -0.001 0.000 0.273 92 E C -1.288 175.051 176.600 -0.434 0.000 0.924 92 E CA -0.240 55.966 56.400 -0.323 0.000 0.764 92 E CB 1.526 31.149 29.700 -0.129 0.000 1.104 92 E HN 0.527 nan 8.360 nan 0.000 0.406 93 F N 1.556 121.273 119.950 -0.388 0.000 2.483 93 F HA 0.745 5.271 4.527 -0.001 0.000 0.329 93 F C 0.430 175.986 175.800 -0.407 0.000 1.064 93 F CA -0.743 56.944 58.000 -0.521 0.000 0.986 93 F CB 1.683 39.925 39.000 -1.263 0.000 1.218 93 F HN 0.420 nan 8.300 nan 0.000 0.484 94 A N 0.690 123.482 122.820 -0.048 0.000 2.594 94 A HA 0.734 5.054 4.320 -0.001 0.000 0.295 94 A C -0.753 176.906 177.584 0.124 0.000 1.071 94 A CA -0.501 51.464 52.037 -0.119 0.000 0.685 94 A CB 1.556 20.147 19.000 -0.681 0.000 1.285 94 A HN 0.770 nan 8.150 nan 0.000 0.405 95 T N -2.030 112.650 114.554 0.209 0.000 2.907 95 T HA 0.542 4.891 4.350 -0.001 0.000 0.290 95 T C -0.234 174.663 174.700 0.329 0.000 1.066 95 T CA -0.239 62.034 62.100 0.288 0.000 1.012 95 T CB 1.617 70.638 68.868 0.255 0.000 1.184 95 T HN 0.413 nan 8.240 nan 0.000 0.522 96 D N 0.896 121.482 120.400 0.311 0.000 2.106 96 D HA 0.115 4.755 4.640 -0.001 0.000 0.203 96 D C 1.054 177.505 176.300 0.251 0.000 0.977 96 D CA 1.316 55.489 54.000 0.289 0.000 0.844 96 D CB -0.059 40.883 40.800 0.237 0.000 1.002 96 D HN 0.822 nan 8.370 nan 0.000 0.461 97 K N 1.223 121.674 120.400 0.085 0.000 2.110 97 K HA 0.360 4.679 4.320 -0.001 0.000 0.263 97 K C 0.816 177.119 176.600 -0.495 0.000 0.975 97 K CA -0.206 56.010 56.287 -0.119 0.000 0.895 97 K CB 1.309 33.767 32.500 -0.069 0.000 1.060 97 K HN -0.060 nan 8.250 nan 0.000 0.448 98 V N 1.378 120.655 119.914 -1.062 0.000 2.392 98 V HA -0.250 3.869 4.120 -0.001 0.000 0.249 98 V C 2.252 178.022 176.094 -0.541 0.000 1.059 98 V CA 2.857 64.393 62.300 -1.273 0.000 1.051 98 V CB -0.396 30.715 31.823 -1.186 0.000 0.658 98 V HN 0.999 nan 8.190 nan 0.000 0.455 99 E N -0.010 119.976 120.200 -0.357 0.000 2.118 99 E HA -0.320 4.030 4.350 -0.001 0.000 0.195 99 E C 1.933 178.498 176.600 -0.058 0.000 0.992 99 E CA 2.012 58.296 56.400 -0.194 0.000 0.804 99 E CB -0.568 29.048 29.700 -0.140 0.000 0.741 99 E HN 0.810 nan 8.360 nan 0.000 0.458 100 E N 0.939 121.127 120.200 -0.021 0.000 2.051 100 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 100 E C 2.183 178.924 176.600 0.235 0.000 0.991 100 E CA 1.049 57.522 56.400 0.122 0.000 0.799 100 E CB -0.263 29.548 29.700 0.185 0.000 0.748 100 E HN 0.117 nan 8.360 nan 0.000 0.449 101 L N 0.661 122.008 121.223 0.205 0.000 1.997 101 L HA -0.234 4.105 4.340 -0.001 0.000 0.216 101 L C 1.998 179.077 176.870 0.349 0.000 1.074 101 L CA 1.844 56.883 54.840 0.331 0.000 0.763 101 L CB -0.762 41.480 42.059 0.306 0.000 0.890 101 L HN 0.148 nan 8.230 nan 0.000 0.434 102 F N -0.358 119.583 119.950 -0.014 0.000 2.216 102 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 102 F C 2.404 178.203 175.800 -0.001 0.000 1.085 102 F CA 1.058 59.037 58.000 -0.035 0.000 1.326 102 F CB -0.027 38.916 39.000 -0.095 0.000 1.027 102 F HN 0.281 nan 8.300 nan 0.000 0.497 103 E N -0.665 119.604 120.200 0.114 0.000 2.015 103 E HA -0.255 4.094 4.350 -0.001 0.000 0.191 103 E C 1.835 178.331 176.600 -0.173 0.000 0.991 103 E CA 1.506 57.860 56.400 -0.076 0.000 0.802 103 E CB -0.412 29.180 29.700 -0.180 0.000 0.759 103 E HN 0.441 nan 8.360 nan 0.000 0.447 104 W N -0.086 121.117 121.300 -0.162 0.000 2.389 104 W HA -0.180 4.479 4.660 -0.001 0.000 0.267 104 W C 1.914 178.080 176.519 -0.588 0.000 1.219 104 W CA 0.469 57.579 57.345 -0.391 0.000 1.189 104 W CB -0.134 29.056 29.460 -0.449 0.000 1.129 104 W HN 0.126 nan 8.180 nan 0.000 0.581 105 F N 0.107 119.852 119.950 -0.340 0.000 2.220 105 F HA -0.130 4.396 4.527 -0.001 0.000 0.290 105 F C 2.554 178.170 175.800 -0.306 0.000 1.080 105 F CA 1.294 59.069 58.000 -0.376 0.000 1.318 105 F CB -0.590 38.202 39.000 -0.347 0.000 1.063 105 F HN -0.335 nan 8.300 nan 0.000 0.498 106 Q N 0.464 120.230 119.800 -0.057 0.000 2.002 106 Q HA -0.175 4.164 4.340 -0.001 0.000 0.204 106 Q C 2.427 178.294 176.000 -0.222 0.000 0.988 106 Q CA 2.076 57.797 55.803 -0.137 0.000 0.843 106 Q CB -0.979 27.701 28.738 -0.096 0.000 0.908 106 Q HN 0.351 nan 8.270 nan 0.000 0.420 107 S N 0.881 116.436 115.700 -0.241 0.000 2.365 107 S HA -0.149 4.320 4.470 -0.001 0.000 0.225 107 S C 2.070 176.544 174.600 -0.211 0.000 1.039 107 S CA 1.300 59.354 58.200 -0.243 0.000 1.033 107 S CB -0.349 62.645 63.200 -0.343 0.000 0.887 107 S HN 0.331 nan 8.310 nan 0.000 0.447 108 I N 0.572 120.997 120.570 -0.242 0.000 2.315 108 I HA -0.145 4.024 4.170 -0.001 0.000 0.248 108 I C 2.727 178.718 176.117 -0.210 0.000 1.117 108 I CA 1.106 62.290 61.300 -0.193 0.000 1.404 108 I CB -0.237 37.636 38.000 -0.212 0.000 1.071 108 I HN 0.160 nan 8.210 nan 0.000 0.419 109 R N 0.985 121.272 120.500 -0.356 0.000 2.119 109 R HA -0.082 4.257 4.340 -0.001 0.000 0.222 109 R C 2.133 178.292 176.300 -0.236 0.000 1.088 109 R CA 1.189 57.065 56.100 -0.374 0.000 0.984 109 R CB -0.127 29.775 30.300 -0.662 0.000 0.884 109 R HN 0.360 nan 8.270 nan 0.000 0.447 110 E N 0.439 120.521 120.200 -0.198 0.000 2.520 110 E HA -0.058 4.291 4.350 -0.001 0.000 0.201 110 E C 1.227 177.806 176.600 -0.035 0.000 1.122 110 E CA 0.788 57.125 56.400 -0.105 0.000 0.896 110 E CB -0.513 29.120 29.700 -0.110 0.000 0.891 110 E HN 0.466 nan 8.360 nan 0.000 0.533 111 I N -1.666 118.895 120.570 -0.014 0.000 4.866 111 I HA -0.032 4.138 4.170 -0.001 0.000 0.325 111 I C 2.361 178.530 176.117 0.086 0.000 1.240 111 I CA 1.080 62.396 61.300 0.027 0.000 1.355 111 I CB 1.104 39.105 38.000 0.002 0.000 1.395 111 I HN 0.357 nan 8.210 nan 0.000 0.479 112 T N -2.071 112.559 114.554 0.127 0.000 3.113 112 T HA 0.011 4.360 4.350 -0.001 0.000 0.256 112 T C 0.187 175.100 174.700 0.356 0.000 1.131 112 T CA 0.135 62.365 62.100 0.216 0.000 1.074 112 T CB -0.046 68.956 68.868 0.224 0.000 0.944 112 T HN 0.065 nan 8.240 nan 0.000 0.516 113 W N 0.000 121.280 121.300 -0.034 0.000 2.388 113 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 113 W CA 0.000 57.330 57.345 -0.025 0.000 1.226 113 W CB 0.000 29.442 29.460 -0.030 0.000 1.126 113 W HN 0.000 nan 8.180 nan 0.000 0.535