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_D DATA FIRST_RESID 7 DATA SEQUENCE KQQGELYMWD SIDQKWTRHF CAIADAKLSF SDDIEQTXXX XXPLGSLCRG DATA SEQUENCE ILDLNTYNVV KAPQGKNQKS FVFILEPKXX GDPPVEFATD KVEELFEWFQ DATA SEQUENCE SIREIT 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 0.000 176.519 176.600 -0.135 0.000 0.988 7 K CA 0.000 56.238 56.287 -0.081 0.000 0.838 7 K CB 0.000 32.476 32.500 -0.041 0.000 1.064 8 Q N 2.030 121.713 119.800 -0.195 0.000 2.271 8 Q HA 0.652 4.990 4.340 -0.004 0.000 0.258 8 Q C -0.548 175.255 176.000 -0.327 0.000 0.936 8 Q CA -0.224 55.358 55.803 -0.368 0.000 0.909 8 Q CB 1.277 29.692 28.738 -0.539 0.000 1.253 8 Q HN 0.806 nan 8.270 nan 0.000 0.440 9 Q N 2.338 121.938 119.800 -0.333 0.000 2.646 9 Q HA 0.578 4.916 4.340 -0.004 0.000 0.260 9 Q C -1.752 174.257 176.000 0.016 0.000 0.975 9 Q CA 0.026 55.766 55.803 -0.105 0.000 0.936 9 Q CB 0.707 29.412 28.738 -0.055 0.000 1.591 9 Q HN 0.850 nan 8.270 nan 0.000 0.412 10 G N 1.927 110.795 108.800 0.114 0.000 2.341 10 G HA2 0.360 4.318 3.960 -0.004 0.000 0.299 10 G HA3 0.360 4.318 3.960 -0.004 0.000 0.299 10 G C -1.615 173.334 174.900 0.081 0.000 1.274 10 G CA -0.135 45.067 45.100 0.170 0.000 0.853 10 G HN 0.825 nan 8.290 nan 0.000 0.493 11 E N -0.587 119.701 120.200 0.147 0.000 2.343 11 E HA 0.665 5.013 4.350 -0.004 0.000 0.269 11 E C -0.671 175.896 176.600 -0.056 0.000 1.047 11 E CA -0.529 55.912 56.400 0.067 0.000 0.874 11 E CB 1.268 31.007 29.700 0.064 0.000 1.033 11 E HN 0.454 nan 8.360 nan 0.000 0.409 12 L N 2.615 123.768 121.223 -0.117 0.000 2.415 12 L HA 0.423 4.761 4.340 -0.004 0.000 0.256 12 L C -1.061 175.752 176.870 -0.095 0.000 1.010 12 L CA -1.315 53.420 54.840 -0.174 0.000 0.826 12 L CB 1.709 43.596 42.059 -0.286 0.000 1.405 12 L HN 0.690 nan 8.230 nan 0.000 0.410 13 Y N 1.197 121.545 120.300 0.080 0.000 2.310 13 Y HA 0.518 5.065 4.550 -0.004 0.000 0.326 13 Y C 0.251 176.300 175.900 0.248 0.000 1.151 13 Y CA -0.266 57.939 58.100 0.176 0.000 1.195 13 Y CB 1.539 39.976 38.460 -0.039 0.000 1.210 13 Y HN 0.303 nan 8.280 nan 0.000 0.483 14 M N 2.932 122.804 119.600 0.452 0.000 2.465 14 M HA 0.185 4.663 4.480 -0.004 0.000 0.316 14 M C -1.202 175.249 176.300 0.251 0.000 1.121 14 M CA -0.531 54.816 55.300 0.079 0.000 0.934 14 M CB 2.396 34.639 32.600 -0.594 0.000 1.692 14 M HN 0.707 nan 8.290 nan 0.000 0.444 15 W N 3.932 125.032 121.300 -0.332 0.000 2.332 15 W HA 0.218 4.876 4.660 -0.002 0.000 0.306 15 W C -1.041 175.208 176.519 -0.451 0.000 1.149 15 W CA -0.218 56.694 57.345 -0.720 0.000 1.271 15 W CB 0.790 29.652 29.460 -0.997 0.000 1.243 15 W HN 0.568 nan 8.180 nan 0.000 0.459 16 D N 3.760 123.625 120.400 -0.892 0.000 2.411 16 D HA 0.037 4.675 4.640 -0.004 0.000 0.225 16 D C 1.256 176.888 176.300 -1.113 0.000 1.156 16 D CA -0.026 53.522 54.000 -0.754 0.000 0.874 16 D CB 1.188 41.728 40.800 -0.435 0.000 1.034 16 D HN 0.331 nan 8.370 nan 0.000 0.502 17 S N 2.757 117.950 115.700 -0.846 0.000 2.595 17 S HA -0.109 4.359 4.470 -0.004 0.000 0.235 17 S C 1.504 175.855 174.600 -0.415 0.000 0.974 17 S CA 0.026 57.843 58.200 -0.639 0.000 0.942 17 S CB 0.017 63.057 63.200 -0.267 0.000 0.766 17 S HN 0.439 nan 8.310 nan 0.000 0.536 18 I N 2.707 123.040 120.570 -0.396 0.000 2.834 18 I HA 0.094 4.262 4.170 -0.004 0.000 0.239 18 I C 1.445 177.409 176.117 -0.255 0.000 1.073 18 I CA 0.458 61.606 61.300 -0.253 0.000 1.459 18 I CB -0.660 37.232 38.000 -0.181 0.000 1.288 18 I HN 0.105 nan 8.210 nan 0.000 0.455 19 D N 1.317 121.551 120.400 -0.278 0.000 2.392 19 D HA -0.089 4.549 4.640 -0.004 0.000 0.228 19 D C 0.307 176.432 176.300 -0.292 0.000 1.003 19 D CA 0.302 54.167 54.000 -0.226 0.000 0.917 19 D CB -0.153 40.541 40.800 -0.177 0.000 0.890 19 D HN 0.349 nan 8.370 nan 0.000 0.532 20 Q N -1.364 118.139 119.800 -0.495 0.000 2.435 20 Q HA -0.213 4.125 4.340 -0.004 0.000 0.312 20 Q C 0.151 175.856 176.000 -0.492 0.000 1.333 20 Q CA 1.322 56.775 55.803 -0.584 0.000 0.883 20 Q CB -2.394 26.256 28.738 -0.146 0.000 1.170 20 Q HN 0.568 nan 8.270 nan 0.000 0.443 21 K N -0.595 119.380 120.400 -0.708 0.000 2.512 21 K HA 0.641 4.959 4.320 -0.004 0.000 0.263 21 K C -1.165 175.324 176.600 -0.185 0.000 0.966 21 K CA -0.579 55.579 56.287 -0.215 0.000 0.851 21 K CB 0.853 33.314 32.500 -0.065 0.000 1.395 21 K HN 0.199 nan 8.250 nan 0.000 0.440 22 W N 1.683 123.120 121.300 0.227 0.000 2.316 22 W HA 0.535 5.193 4.660 -0.003 0.000 0.321 22 W C 0.675 177.336 176.519 0.237 0.000 1.203 22 W CA 0.139 57.644 57.345 0.267 0.000 1.214 22 W CB 2.035 31.617 29.460 0.203 0.000 1.169 22 W HN 0.798 nan 8.180 nan 0.000 0.561 23 T N 0.116 115.005 114.554 0.558 0.000 2.907 23 T HA 0.606 4.954 4.350 -0.004 0.000 0.292 23 T C -0.623 174.405 174.700 0.548 0.000 1.043 23 T CA -1.351 61.018 62.100 0.448 0.000 1.003 23 T CB 1.610 70.683 68.868 0.342 0.000 1.084 23 T HN 0.338 nan 8.240 nan 0.000 0.483 24 R N 1.590 122.244 120.500 0.257 0.000 2.221 24 R HA 0.453 4.791 4.340 -0.004 0.000 0.327 24 R C -0.231 176.107 176.300 0.064 0.000 1.033 24 R CA -0.568 55.618 56.100 0.144 0.000 0.887 24 R CB 0.482 30.781 30.300 -0.001 0.000 1.057 24 R HN 0.686 nan 8.270 nan 0.000 0.455 25 H N 2.261 121.387 119.070 0.093 0.000 2.768 25 H HA 0.163 4.716 4.556 -0.004 0.000 0.371 25 H C -1.183 174.255 175.328 0.184 0.000 1.151 25 H CA -0.901 55.255 56.048 0.180 0.000 1.165 25 H CB 2.328 32.251 29.762 0.268 0.000 1.722 25 H HN 0.424 nan 8.280 nan 0.000 0.543 26 F N 2.729 122.803 119.950 0.206 0.000 2.420 26 F HA 0.365 4.890 4.527 -0.003 0.000 0.352 26 F C -0.601 175.313 175.800 0.191 0.000 1.108 26 F CA -0.428 57.665 58.000 0.156 0.000 1.162 26 F CB 0.308 39.373 39.000 0.109 0.000 1.118 26 F HN 0.438 nan 8.300 nan 0.000 0.510 27 C N 4.455 123.413 119.300 -0.569 0.000 2.779 27 C HA 0.985 5.443 4.460 -0.004 0.000 0.314 27 C C -0.134 174.606 174.990 -0.417 0.000 1.231 27 C CA -0.681 58.141 59.018 -0.326 0.000 1.652 27 C CB 0.788 28.403 27.740 -0.208 0.000 2.198 27 C HN 1.089 nan 8.230 nan 0.000 0.483 28 A N 1.095 123.862 122.820 -0.089 0.000 2.572 28 A HA 0.891 5.209 4.320 -0.004 0.000 0.295 28 A C -1.479 176.155 177.584 0.084 0.000 1.072 28 A CA -0.370 51.669 52.037 0.003 0.000 0.691 28 A CB 0.900 19.919 19.000 0.033 0.000 1.291 28 A HN 0.799 nan 8.150 nan 0.000 0.404 29 I N 1.396 121.999 120.570 0.054 0.000 2.410 29 I HA 0.585 4.753 4.170 -0.004 0.000 0.286 29 I C 0.176 176.302 176.117 0.016 0.000 1.009 29 I CA -0.297 61.028 61.300 0.042 0.000 1.111 29 I CB 1.716 39.722 38.000 0.011 0.000 1.262 29 I HN 0.800 nan 8.210 nan 0.000 0.443 30 A N 4.295 127.135 122.820 0.033 0.000 2.393 30 A HA 0.727 5.045 4.320 -0.004 0.000 0.306 30 A C -0.249 177.350 177.584 0.025 0.000 1.050 30 A CA -0.309 51.742 52.037 0.024 0.000 0.724 30 A CB 1.224 20.246 19.000 0.036 0.000 1.248 30 A HN 0.815 nan 8.150 nan 0.000 0.424 31 D N 0.556 120.964 120.400 0.014 0.000 3.927 31 D HA -0.275 4.363 4.640 -0.004 0.000 0.142 31 D C 0.896 177.206 176.300 0.016 0.000 0.830 31 D CA 3.093 57.101 54.000 0.014 0.000 1.091 31 D CB -0.833 39.980 40.800 0.022 0.000 0.495 31 D HN 1.440 nan 8.370 nan 0.000 0.489 32 A N 0.290 123.127 122.820 0.029 0.000 2.701 32 A HA 0.389 4.707 4.320 -0.004 0.000 0.297 32 A C -0.236 177.385 177.584 0.062 0.000 1.197 32 A CA -0.124 51.935 52.037 0.037 0.000 0.963 32 A CB 0.275 19.296 19.000 0.035 0.000 1.175 32 A HN 0.167 nan 8.150 nan 0.000 0.531 33 K N 0.099 120.537 120.400 0.064 0.000 2.324 33 K HA 0.590 4.908 4.320 -0.004 0.000 0.253 33 K C -1.472 175.185 176.600 0.095 0.000 0.932 33 K CA -0.450 55.890 56.287 0.089 0.000 0.799 33 K CB 2.664 35.213 32.500 0.083 0.000 1.154 33 K HN 0.295 nan 8.250 nan 0.000 0.425 34 L N 2.665 123.961 121.223 0.122 0.000 2.305 34 L HA 0.357 4.695 4.340 -0.004 0.000 0.284 34 L C -0.587 176.398 176.870 0.191 0.000 1.013 34 L CA -0.341 54.574 54.840 0.126 0.000 0.819 34 L CB 1.464 43.572 42.059 0.083 0.000 1.227 34 L HN 0.784 nan 8.230 nan 0.000 0.417 35 S N 4.102 119.907 115.700 0.174 0.000 2.509 35 S HA 0.726 5.194 4.470 -0.004 0.000 0.297 35 S C -0.709 174.057 174.600 0.277 0.000 1.118 35 S CA -0.655 57.660 58.200 0.193 0.000 1.074 35 S CB 1.558 64.829 63.200 0.117 0.000 1.038 35 S HN 0.496 nan 8.310 nan 0.000 0.498 36 F N 0.105 120.127 119.950 0.120 0.000 2.561 36 F HA 0.793 5.318 4.527 -0.003 0.000 0.313 36 F C -0.064 175.865 175.800 0.214 0.000 1.126 36 F CA -0.940 57.157 58.000 0.160 0.000 0.918 36 F CB 1.142 40.237 39.000 0.159 0.000 1.199 36 F HN 0.730 nan 8.300 nan 0.000 0.444 37 S N 1.352 117.233 115.700 0.301 0.000 2.671 37 S HA 0.395 4.863 4.470 -0.004 0.000 0.272 37 S C -0.420 174.335 174.600 0.258 0.000 1.174 37 S CA -0.781 57.535 58.200 0.194 0.000 1.004 37 S CB 0.865 64.202 63.200 0.228 0.000 1.077 37 S HN 0.705 nan 8.310 nan 0.000 0.553 38 D N 0.671 121.137 120.400 0.110 0.000 2.377 38 D HA 0.161 4.799 4.640 -0.004 0.000 0.245 38 D C -0.360 175.864 176.300 -0.126 0.000 1.196 38 D CA -0.063 53.966 54.000 0.049 0.000 0.962 38 D CB 0.282 41.090 40.800 0.014 0.000 1.127 38 D HN 0.635 nan 8.370 nan 0.000 0.471 39 D N 1.077 121.327 120.400 -0.249 0.000 2.536 39 D HA -0.093 4.545 4.640 -0.004 0.000 0.260 39 D C 1.395 177.610 176.300 -0.142 0.000 1.270 39 D CA 0.092 53.899 54.000 -0.323 0.000 0.934 39 D CB -0.045 40.653 40.800 -0.169 0.000 1.129 39 D HN 0.373 nan 8.370 nan 0.000 0.533 40 I N 0.674 121.176 120.570 -0.113 0.000 3.334 40 I HA -0.039 4.128 4.170 -0.004 0.000 0.282 40 I C 1.070 177.176 176.117 -0.018 0.000 1.313 40 I CA 0.622 61.903 61.300 -0.032 0.000 1.396 40 I CB 0.049 38.057 38.000 0.013 0.000 1.054 40 I HN 0.218 nan 8.210 nan 0.000 0.495 41 E N 1.172 121.359 120.200 -0.022 0.000 2.250 41 E HA -0.062 4.286 4.350 -0.004 0.000 0.192 41 E C 2.193 178.791 176.600 -0.003 0.000 0.986 41 E CA 0.848 57.249 56.400 0.002 0.000 0.849 41 E CB 0.085 29.799 29.700 0.023 0.000 0.797 41 E HN 0.766 nan 8.360 nan 0.000 0.482 42 Q N 1.204 120.994 119.800 -0.016 0.000 2.452 42 Q HA 0.179 4.517 4.340 -0.004 0.000 0.214 42 Q C 0.712 176.706 176.000 -0.009 0.000 0.966 42 Q CA 1.225 57.021 55.803 -0.012 0.000 0.964 42 Q CB -1.231 27.497 28.738 -0.018 0.000 0.992 42 Q HN 0.454 nan 8.270 nan 0.000 0.517 50 L N 0.554 121.773 121.223 -0.006 0.000 3.187 50 L HA 0.381 4.719 4.340 -0.004 0.000 0.348 50 L C 1.463 178.329 176.870 -0.007 0.000 1.142 50 L CA 1.646 56.483 54.840 -0.006 0.000 0.826 50 L CB -0.831 41.226 42.059 -0.004 0.000 1.209 50 L HN 1.139 nan 8.230 nan 0.000 0.589 51 G N 1.688 110.483 108.800 -0.008 0.000 2.611 51 G HA2 0.501 4.459 3.960 -0.004 0.000 0.147 51 G HA3 0.501 4.459 3.960 -0.004 0.000 0.147 51 G C 0.679 175.574 174.900 -0.007 0.000 1.798 51 G CA 1.284 46.380 45.100 -0.006 0.000 0.973 51 G HN 2.626 nan 8.290 nan 0.000 0.416 52 S N -3.401 112.295 115.700 -0.006 0.000 2.798 52 S HA -0.024 4.443 4.470 -0.004 0.000 0.277 52 S C -0.323 174.279 174.600 0.003 0.000 0.840 52 S CA 0.100 58.296 58.200 -0.008 0.000 0.967 52 S CB -0.382 62.809 63.200 -0.015 0.000 1.219 52 S HN 1.179 nan 8.310 nan 0.000 0.481 53 L N 2.478 123.705 121.223 0.006 0.000 2.629 53 L HA 0.605 4.943 4.340 -0.004 0.000 0.230 53 L C 0.213 177.119 176.870 0.060 0.000 1.151 53 L CA 0.412 55.274 54.840 0.037 0.000 0.924 53 L CB 0.104 42.168 42.059 0.007 0.000 1.137 53 L HN 0.681 nan 8.230 nan 0.000 0.457 54 C N -0.367 118.931 119.300 -0.003 0.000 2.777 54 C HA 0.230 4.688 4.460 -0.004 0.000 0.229 54 C C 1.443 176.340 174.990 -0.156 0.000 1.210 54 C CA -0.719 58.265 59.018 -0.057 0.000 0.959 54 C CB -0.284 27.448 27.740 -0.014 0.000 1.835 54 C HN 0.658 nan 8.230 nan 0.000 0.690 55 R N 1.201 121.561 120.500 -0.234 0.000 2.285 55 R HA 0.297 4.635 4.340 -0.004 0.000 0.213 55 R C 0.703 176.760 176.300 -0.406 0.000 1.068 55 R CA 1.615 57.567 56.100 -0.247 0.000 1.004 55 R CB -0.019 30.189 30.300 -0.154 0.000 0.873 55 R HN 0.696 nan 8.270 nan 0.000 0.467 56 G N -0.753 107.631 108.800 -0.692 0.000 2.667 56 G HA2 0.521 4.479 3.960 -0.004 0.000 0.294 56 G HA3 0.521 4.479 3.960 -0.004 0.000 0.294 56 G C -1.665 173.049 174.900 -0.311 0.000 1.467 56 G CA -0.738 44.008 45.100 -0.591 0.000 0.852 56 G HN 0.072 nan 8.290 nan 0.000 0.521 57 I N 1.047 121.632 120.570 0.025 0.000 2.534 57 I HA 0.400 4.568 4.170 -0.004 0.000 0.288 57 I C -0.742 175.507 176.117 0.221 0.000 1.077 57 I CA -0.679 60.701 61.300 0.133 0.000 1.051 57 I CB 2.278 40.324 38.000 0.076 0.000 1.234 57 I HN 0.176 nan 8.210 nan 0.000 0.425 58 L N 4.931 126.309 121.223 0.259 0.000 2.329 58 L HA 0.424 4.762 4.340 -0.004 0.000 0.279 58 L C -0.396 176.624 176.870 0.250 0.000 1.014 58 L CA -0.626 54.383 54.840 0.282 0.000 0.814 58 L CB 1.675 43.861 42.059 0.212 0.000 1.257 58 L HN 0.477 nan 8.230 nan 0.000 0.424 59 D N 3.150 123.722 120.400 0.286 0.000 2.411 59 D HA 0.182 4.820 4.640 -0.004 0.000 0.225 59 D C 0.985 177.449 176.300 0.274 0.000 1.156 59 D CA -0.106 54.019 54.000 0.208 0.000 0.874 59 D CB 1.106 41.983 40.800 0.129 0.000 1.034 59 D HN 0.410 nan 8.370 nan 0.000 0.502 60 L N 3.148 124.501 121.223 0.216 0.000 2.187 60 L HA -0.175 4.163 4.340 -0.004 0.000 0.213 60 L C 1.881 178.847 176.870 0.160 0.000 1.100 60 L CA 0.508 55.476 54.840 0.212 0.000 0.765 60 L CB -0.342 41.784 42.059 0.112 0.000 0.904 60 L HN 0.371 nan 8.230 nan 0.000 0.437 61 N N -0.136 118.624 118.700 0.101 0.000 2.272 61 N HA -0.172 4.565 4.740 -0.004 0.000 0.185 61 N C 1.940 177.469 175.510 0.032 0.000 1.014 61 N CA 1.996 55.078 53.050 0.054 0.000 0.870 61 N CB -0.271 38.237 38.487 0.035 0.000 0.975 61 N HN 0.478 nan 8.380 nan 0.000 0.433 62 T N -3.062 111.503 114.554 0.019 0.000 3.065 62 T HA 0.085 4.433 4.350 -0.004 0.000 0.252 62 T C 0.604 175.179 174.700 -0.208 0.000 1.099 62 T CA 0.053 62.081 62.100 -0.118 0.000 1.063 62 T CB -0.055 68.683 68.868 -0.217 0.000 0.948 62 T HN 0.009 nan 8.240 nan 0.000 0.506 63 Y N 0.552 120.874 120.300 0.038 0.000 2.631 63 Y HA 0.630 5.178 4.550 -0.004 0.000 0.328 63 Y C 0.405 176.324 175.900 0.033 0.000 1.118 63 Y CA -1.325 56.802 58.100 0.045 0.000 1.206 63 Y CB 1.591 40.093 38.460 0.070 0.000 1.337 63 Y HN 0.072 nan 8.280 nan 0.000 0.515 64 N N -0.860 117.986 118.700 0.244 0.000 2.321 64 N HA 0.651 5.389 4.740 -0.004 0.000 0.290 64 N C -2.059 173.528 175.510 0.128 0.000 1.212 64 N CA -0.829 52.299 53.050 0.131 0.000 0.767 64 N CB 2.395 40.937 38.487 0.091 0.000 1.494 64 N HN 0.274 nan 8.380 nan 0.000 0.479 65 V N 0.164 120.105 119.914 0.046 0.000 2.384 65 V HA 0.652 4.770 4.120 -0.004 0.000 0.287 65 V C -0.258 175.909 176.094 0.122 0.000 1.020 65 V CA -0.698 61.632 62.300 0.049 0.000 0.850 65 V CB 0.951 32.657 31.823 -0.193 0.000 0.987 65 V HN 0.252 nan 8.190 nan 0.000 0.436 66 V N 3.648 123.707 119.914 0.242 0.000 2.769 66 V HA 0.562 4.680 4.120 -0.004 0.000 0.312 66 V C 0.076 176.421 176.094 0.417 0.000 1.058 66 V CA -0.854 61.624 62.300 0.296 0.000 0.952 66 V CB 1.964 33.901 31.823 0.190 0.000 1.019 66 V HN 0.948 nan 8.190 nan 0.000 0.445 67 K N 1.545 122.167 120.400 0.370 0.000 2.118 67 K HA 0.793 5.111 4.320 -0.004 0.000 0.254 67 K C -0.528 176.159 176.600 0.146 0.000 0.961 67 K CA -0.584 55.857 56.287 0.256 0.000 0.876 67 K CB 1.686 34.176 32.500 -0.015 0.000 1.077 67 K HN 0.867 nan 8.250 nan 0.000 0.440 68 A N 4.811 127.706 122.820 0.125 0.000 2.316 68 A HA 0.347 4.665 4.320 -0.004 0.000 0.324 68 A C -2.192 175.419 177.584 0.045 0.000 1.375 68 A CA -1.639 50.440 52.037 0.070 0.000 0.882 68 A CB 0.615 19.647 19.000 0.053 0.000 1.152 68 A HN 0.583 nan 8.150 nan 0.000 0.512 69 P HA -0.250 nan 4.420 nan 0.000 0.214 69 P C 1.642 178.944 177.300 0.004 0.000 1.163 69 P CA 1.460 64.572 63.100 0.020 0.000 0.889 69 P CB 0.145 31.853 31.700 0.013 0.000 0.790 70 Q N 0.275 120.069 119.800 -0.010 0.000 2.437 70 Q HA 0.023 4.361 4.340 -0.004 0.000 0.210 70 Q C 1.010 176.975 176.000 -0.058 0.000 0.972 70 Q CA 1.538 57.322 55.803 -0.032 0.000 0.903 70 Q CB -1.002 27.718 28.738 -0.030 0.000 0.967 70 Q HN 0.208 nan 8.270 nan 0.000 0.486 71 G N 0.927 109.698 108.800 -0.049 0.000 2.660 71 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.215 71 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.215 71 G C -1.149 173.710 174.900 -0.069 0.000 1.345 71 G CA -0.115 44.938 45.100 -0.078 0.000 0.877 71 G HN 0.416 nan 8.290 nan 0.000 0.549 72 K N -0.076 120.277 120.400 -0.078 0.000 2.572 72 K HA 0.356 4.674 4.320 -0.004 0.000 0.263 72 K C 0.023 176.580 176.600 -0.071 0.000 0.932 72 K CA -0.355 55.876 56.287 -0.094 0.000 0.838 72 K CB 0.887 33.323 32.500 -0.107 0.000 1.366 72 K HN 0.950 nan 8.250 nan 0.000 0.425 73 N N 2.414 120.995 118.700 -0.198 0.000 2.705 73 N HA -0.319 4.419 4.740 -0.004 0.000 0.255 73 N C 0.150 175.692 175.510 0.053 0.000 1.008 73 N CA 1.725 54.642 53.050 -0.222 0.000 0.742 73 N CB -1.113 36.862 38.487 -0.854 0.000 0.906 73 N HN 0.983 nan 8.380 nan 0.000 0.541 74 Q N -3.283 116.505 119.800 -0.020 0.000 2.452 74 Q HA -0.271 4.067 4.340 -0.004 0.000 0.248 74 Q C -0.046 175.888 176.000 -0.111 0.000 0.874 74 Q CA 2.185 57.968 55.803 -0.034 0.000 1.208 74 Q CB -1.449 27.298 28.738 0.015 0.000 1.569 74 Q HN 0.468 nan 8.270 nan 0.000 0.579 75 K N -0.288 120.009 120.400 -0.172 0.000 2.221 75 K HA 0.650 4.968 4.320 -0.004 0.000 0.258 75 K C 0.901 177.271 176.600 -0.383 0.000 0.944 75 K CA -0.182 55.856 56.287 -0.414 0.000 0.823 75 K CB 1.686 33.678 32.500 -0.846 0.000 1.113 75 K HN 0.233 nan 8.250 nan 0.000 0.431 76 S N 1.505 116.890 115.700 -0.526 0.000 2.395 76 S HA 0.083 4.551 4.470 -0.004 0.000 0.225 76 S C 0.038 174.181 174.600 -0.761 0.000 1.027 76 S CA 0.876 58.616 58.200 -0.766 0.000 0.965 76 S CB -0.003 62.452 63.200 -1.243 0.000 0.812 76 S HN 0.423 nan 8.310 nan 0.000 0.482 77 F N 1.276 121.174 119.950 -0.086 0.000 2.434 77 F HA 0.598 5.123 4.527 -0.004 0.000 0.355 77 F C -0.184 175.611 175.800 -0.009 0.000 1.115 77 F CA -1.321 56.670 58.000 -0.015 0.000 1.010 77 F CB 1.231 40.249 39.000 0.031 0.000 1.234 77 F HN -0.153 nan 8.300 nan 0.000 0.439 78 V N 2.763 122.779 119.914 0.171 0.000 2.925 78 V HA 0.864 4.982 4.120 -0.004 0.000 0.311 78 V C -1.383 174.876 176.094 0.276 0.000 1.104 78 V CA -1.108 61.273 62.300 0.135 0.000 0.954 78 V CB 2.173 34.006 31.823 0.016 0.000 1.022 78 V HN 0.521 nan 8.190 nan 0.000 0.427 79 F N 2.923 122.986 119.950 0.189 0.000 2.593 79 F HA 0.910 5.435 4.527 -0.004 0.000 0.320 79 F C -0.943 174.983 175.800 0.211 0.000 1.060 79 F CA -1.485 56.654 58.000 0.230 0.000 0.940 79 F CB 1.663 40.847 39.000 0.308 0.000 1.268 79 F HN 0.500 nan 8.300 nan 0.000 0.475 80 I N 2.975 123.722 120.570 0.294 0.000 2.498 80 I HA 0.272 4.440 4.170 -0.004 0.000 0.290 80 I C -1.367 174.870 176.117 0.200 0.000 1.032 80 I CA -0.919 60.462 61.300 0.134 0.000 1.073 80 I CB 2.077 40.132 38.000 0.093 0.000 1.251 80 I HN 0.450 nan 8.210 nan 0.000 0.426 81 L N 6.800 128.096 121.223 0.122 0.000 2.302 81 L HA 0.242 4.580 4.340 -0.004 0.000 0.285 81 L C 0.313 177.281 176.870 0.163 0.000 1.090 81 L CA -0.053 54.843 54.840 0.094 0.000 0.866 81 L CB 0.143 42.102 42.059 -0.168 0.000 1.244 81 L HN 0.535 nan 8.230 nan 0.000 0.435 82 E N 4.456 124.800 120.200 0.239 0.000 2.175 82 E HA 0.598 4.946 4.350 -0.004 0.000 0.278 82 E C -2.726 174.045 176.600 0.286 0.000 0.969 82 E CA -2.227 54.320 56.400 0.246 0.000 0.796 82 E CB 1.350 31.134 29.700 0.139 0.000 1.104 82 E HN 0.199 nan 8.360 nan 0.000 0.395 83 P HA 0.215 nan 4.420 nan 0.000 0.276 83 P C -0.586 176.682 177.300 -0.053 0.000 1.244 83 P CA -0.277 62.786 63.100 -0.062 0.000 0.801 83 P CB 0.762 32.372 31.700 -0.150 0.000 1.006 88 D N 1.309 121.713 120.400 0.007 0.000 2.952 88 D HA -0.065 4.573 4.640 -0.004 0.000 0.247 88 D C -2.183 174.169 176.300 0.086 0.000 1.039 88 D CA 0.590 54.607 54.000 0.028 0.000 0.838 88 D CB -1.118 39.660 40.800 -0.036 0.000 1.033 88 D HN 0.310 nan 8.370 nan 0.000 0.429 89 P HA -0.061 nan 4.420 nan 0.000 0.277 89 P C -2.524 174.836 177.300 0.099 0.000 1.221 89 P CA -0.248 62.888 63.100 0.060 0.000 0.802 89 P CB -0.233 31.484 31.700 0.029 0.000 0.806 90 P HA 0.139 nan 4.420 nan 0.000 0.279 90 P C -0.868 176.405 177.300 -0.044 0.000 1.239 90 P CA -0.042 63.092 63.100 0.056 0.000 0.789 90 P CB 0.505 32.224 31.700 0.033 0.000 0.933 91 V N 3.373 123.204 119.914 -0.138 0.000 2.394 91 V HA 0.238 4.356 4.120 -0.004 0.000 0.282 91 V C 0.378 176.212 176.094 -0.433 0.000 1.031 91 V CA -0.308 61.773 62.300 -0.364 0.000 0.881 91 V CB 0.806 32.325 31.823 -0.507 0.000 0.982 91 V HN 0.489 nan 8.190 nan 0.000 0.451 92 E N 4.570 124.485 120.200 -0.475 0.000 2.129 92 E HA 0.514 4.862 4.350 -0.004 0.000 0.268 92 E C -1.312 175.026 176.600 -0.437 0.000 0.900 92 E CA -0.247 55.957 56.400 -0.328 0.000 0.755 92 E CB 1.578 31.203 29.700 -0.126 0.000 1.117 92 E HN 0.525 nan 8.360 nan 0.000 0.410 93 F N 1.523 121.233 119.950 -0.400 0.000 2.483 93 F HA 0.743 5.267 4.527 -0.004 0.000 0.329 93 F C 0.427 175.976 175.800 -0.418 0.000 1.064 93 F CA -0.736 56.947 58.000 -0.527 0.000 0.986 93 F CB 1.700 39.952 39.000 -1.246 0.000 1.218 93 F HN 0.422 nan 8.300 nan 0.000 0.484 94 A N 0.673 123.452 122.820 -0.068 0.000 2.594 94 A HA 0.751 5.069 4.320 -0.004 0.000 0.295 94 A C -0.747 176.900 177.584 0.106 0.000 1.071 94 A CA -0.498 51.459 52.037 -0.133 0.000 0.685 94 A CB 1.594 20.190 19.000 -0.673 0.000 1.285 94 A HN 0.765 nan 8.150 nan 0.000 0.405 95 T N -2.069 112.602 114.554 0.195 0.000 2.907 95 T HA 0.534 4.882 4.350 -0.004 0.000 0.290 95 T C -0.236 174.670 174.700 0.343 0.000 1.066 95 T CA -0.245 62.025 62.100 0.282 0.000 1.012 95 T CB 1.601 70.620 68.868 0.251 0.000 1.184 95 T HN 0.414 nan 8.240 nan 0.000 0.522 96 D N 0.772 121.370 120.400 0.330 0.000 2.106 96 D HA 0.050 4.688 4.640 -0.004 0.000 0.203 96 D C 0.279 176.755 176.300 0.294 0.000 0.977 96 D CA 1.184 55.371 54.000 0.313 0.000 0.844 96 D CB 0.203 41.156 40.800 0.255 0.000 1.002 96 D HN 0.493 nan 8.370 nan 0.000 0.461 97 K N 0.706 121.187 120.400 0.135 0.000 2.130 97 K HA 0.185 4.503 4.320 -0.004 0.000 0.268 97 K C 0.819 177.177 176.600 -0.403 0.000 0.983 97 K CA -0.343 55.910 56.287 -0.056 0.000 0.893 97 K CB 2.978 35.465 32.500 -0.022 0.000 1.066 97 K HN -0.220 nan 8.250 nan 0.000 0.450 98 V N 2.979 122.327 119.914 -0.944 0.000 2.392 98 V HA -0.264 3.854 4.120 -0.004 0.000 0.249 98 V C 1.828 177.691 176.094 -0.384 0.000 1.059 98 V CA 2.130 63.748 62.300 -1.135 0.000 1.051 98 V CB -0.411 30.807 31.823 -1.009 0.000 0.658 98 V HN 0.909 nan 8.190 nan 0.000 0.455 99 E N -0.053 120.006 120.200 -0.234 0.000 2.118 99 E HA -0.316 4.032 4.350 -0.004 0.000 0.195 99 E C 1.937 178.569 176.600 0.054 0.000 0.992 99 E CA 1.968 58.315 56.400 -0.088 0.000 0.804 99 E CB -0.555 29.086 29.700 -0.098 0.000 0.741 99 E HN 0.809 nan 8.360 nan 0.000 0.458 100 E N 0.969 121.201 120.200 0.054 0.000 2.031 100 E HA -0.171 4.177 4.350 -0.004 0.000 0.193 100 E C 2.186 178.961 176.600 0.292 0.000 0.994 100 E CA 1.099 57.610 56.400 0.184 0.000 0.800 100 E CB -0.276 29.563 29.700 0.231 0.000 0.752 100 E HN 0.116 nan 8.360 nan 0.000 0.447 101 L N 0.792 122.149 121.223 0.223 0.000 2.064 101 L HA -0.239 4.099 4.340 -0.004 0.000 0.216 101 L C 2.077 179.080 176.870 0.222 0.000 1.077 101 L CA 1.781 56.782 54.840 0.268 0.000 0.766 101 L CB -0.695 41.484 42.059 0.200 0.000 0.890 101 L HN 0.151 nan 8.230 nan 0.000 0.435 102 F N 0.175 120.138 119.950 0.022 0.000 2.171 102 F HA -0.171 4.355 4.527 -0.002 0.000 0.300 102 F C 2.321 178.135 175.800 0.023 0.000 1.090 102 F CA 1.886 59.885 58.000 -0.002 0.000 1.293 102 F CB -0.151 38.813 39.000 -0.059 0.000 1.013 102 F HN 0.240 nan 8.300 nan 0.000 0.486 103 E N -0.526 119.758 120.200 0.141 0.000 2.015 103 E HA -0.256 4.092 4.350 -0.004 0.000 0.191 103 E C 2.117 178.574 176.600 -0.238 0.000 0.991 103 E CA 1.864 58.220 56.400 -0.074 0.000 0.802 103 E CB -0.666 28.955 29.700 -0.132 0.000 0.759 103 E HN 0.541 nan 8.360 nan 0.000 0.447 104 W N 0.539 121.731 121.300 -0.181 0.000 2.318 104 W HA -0.231 4.426 4.660 -0.004 0.000 0.313 104 W C 2.187 178.417 176.519 -0.481 0.000 1.221 104 W CA 0.944 58.074 57.345 -0.358 0.000 1.266 104 W CB -0.764 28.409 29.460 -0.479 0.000 1.150 104 W HN 0.093 nan 8.180 nan 0.000 0.496 105 F N 1.173 120.913 119.950 -0.350 0.000 2.025 105 F HA -0.382 4.144 4.527 -0.002 0.000 0.297 105 F C 2.677 178.275 175.800 -0.336 0.000 1.132 105 F CA 2.355 60.120 58.000 -0.391 0.000 1.191 105 F CB -1.016 37.797 39.000 -0.312 0.000 0.963 105 F HN -0.201 nan 8.300 nan 0.000 0.481 106 Q N 0.400 120.079 119.800 -0.202 0.000 2.047 106 Q HA -0.230 4.108 4.340 -0.004 0.000 0.211 106 Q C 2.442 178.284 176.000 -0.262 0.000 1.005 106 Q CA 2.271 57.916 55.803 -0.264 0.000 0.866 106 Q CB -1.164 27.372 28.738 -0.337 0.000 0.938 106 Q HN 0.446 nan 8.270 nan 0.000 0.414 107 S N 0.653 116.194 115.700 -0.266 0.000 2.365 107 S HA -0.146 4.322 4.470 -0.004 0.000 0.225 107 S C 2.072 176.548 174.600 -0.207 0.000 1.039 107 S CA 1.330 59.389 58.200 -0.235 0.000 1.033 107 S CB -0.342 62.680 63.200 -0.296 0.000 0.887 107 S HN 0.339 nan 8.310 nan 0.000 0.447 108 I N 0.641 121.066 120.570 -0.241 0.000 2.286 108 I HA -0.158 4.010 4.170 -0.004 0.000 0.248 108 I C 2.744 178.725 176.117 -0.226 0.000 1.115 108 I CA 1.131 62.307 61.300 -0.205 0.000 1.392 108 I CB -0.249 37.614 38.000 -0.228 0.000 1.065 108 I HN 0.165 nan 8.210 nan 0.000 0.418 109 R N 0.999 121.296 120.500 -0.338 0.000 2.119 109 R HA -0.099 4.239 4.340 -0.004 0.000 0.222 109 R C 2.115 178.318 176.300 -0.161 0.000 1.088 109 R CA 1.262 57.195 56.100 -0.278 0.000 0.984 109 R CB -0.172 29.896 30.300 -0.387 0.000 0.884 109 R HN 0.371 nan 8.270 nan 0.000 0.447 110 E N 0.432 120.540 120.200 -0.153 0.000 2.482 110 E HA -0.056 4.292 4.350 -0.004 0.000 0.200 110 E C 1.203 177.754 176.600 -0.080 0.000 1.147 110 E CA 0.779 57.118 56.400 -0.102 0.000 0.912 110 E CB -0.548 29.091 29.700 -0.102 0.000 0.938 110 E HN 0.471 nan 8.360 nan 0.000 0.519 111 I N -1.282 119.239 120.570 -0.081 0.000 4.866 111 I HA 0.048 4.216 4.170 -0.004 0.000 0.325 111 I C 1.430 177.527 176.117 -0.033 0.000 1.240 111 I CA 0.779 62.048 61.300 -0.051 0.000 1.355 111 I CB 1.236 39.208 38.000 -0.047 0.000 1.395 111 I HN 0.354 nan 8.210 nan 0.000 0.479 112 T N 0.000 114.527 114.554 -0.045 0.000 3.816 112 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 112 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 112 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 112 T HN 0.000 nan 8.240 nan 0.000 0.658