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 3lo3_1_J DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.609 174.600 0.015 0.000 1.055 -1 S CA 0.000 58.208 58.200 0.014 0.000 1.107 -1 S CB 0.000 63.210 63.200 0.016 0.000 0.593 0 N N 0.734 119.444 118.700 0.017 0.000 2.430 0 N HA 0.578 5.317 4.740 -0.000 0.000 0.292 0 N C -0.315 175.209 175.510 0.022 0.000 1.051 0 N CA -0.198 52.861 53.050 0.016 0.000 0.917 0 N CB 1.524 40.016 38.487 0.009 0.000 1.164 0 N HN 0.690 nan 8.380 nan 0.000 0.484 1 A N 3.016 125.849 122.820 0.022 0.000 3.118 1 A HA 0.160 4.480 4.320 -0.000 0.000 0.256 1 A C 0.252 177.850 177.584 0.024 0.000 1.667 1 A CA -0.367 51.689 52.037 0.032 0.000 1.338 1 A CB -0.898 18.120 19.000 0.030 0.000 1.127 1 A HN 0.672 nan 8.150 nan 0.000 0.634 2 T N 1.667 116.228 114.554 0.012 0.000 2.933 2 T HA 0.356 4.706 4.350 -0.000 0.000 0.306 2 T C 0.578 175.202 174.700 -0.127 0.000 1.045 2 T CA 1.045 63.095 62.100 -0.083 0.000 1.143 2 T CB 0.656 69.467 68.868 -0.096 0.000 1.003 2 T HN 0.850 nan 8.240 nan 0.000 0.540 3 A N 2.690 125.364 122.820 -0.242 0.000 2.384 3 A HA 0.814 5.134 4.320 -0.000 0.000 0.312 3 A C -1.534 175.867 177.584 -0.304 0.000 1.113 3 A CA -0.810 51.153 52.037 -0.122 0.000 0.779 3 A CB 1.168 20.191 19.000 0.039 0.000 1.307 3 A HN 0.784 nan 8.150 nan 0.000 0.436 4 Y N -0.540 119.872 120.300 0.187 0.000 2.524 4 Y HA 0.616 5.166 4.550 -0.000 0.000 0.347 4 Y C -0.335 175.686 175.900 0.202 0.000 1.005 4 Y CA -0.479 57.727 58.100 0.177 0.000 1.025 4 Y CB 2.163 40.670 38.460 0.078 0.000 1.275 4 Y HN 0.516 nan 8.280 nan 0.000 0.460 5 I N 4.587 125.389 120.570 0.387 0.000 2.406 5 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 5 I C -0.779 175.446 176.117 0.181 0.000 0.999 5 I CA -0.874 60.603 61.300 0.295 0.000 1.124 5 I CB 1.567 39.812 38.000 0.408 0.000 1.289 5 I HN 0.524 nan 8.210 nan 0.000 0.441 6 I N 6.240 126.870 120.570 0.100 0.000 2.525 6 I HA 0.704 4.874 4.170 -0.000 0.000 0.301 6 I C -1.127 174.930 176.117 -0.100 0.000 0.992 6 I CA -0.373 60.935 61.300 0.014 0.000 1.162 6 I CB 1.873 39.883 38.000 0.017 0.000 1.332 6 I HN 0.219 nan 8.210 nan 0.000 0.458 7 V N 5.380 125.194 119.914 -0.167 0.000 2.540 7 V HA 0.789 4.909 4.120 -0.000 0.000 0.302 7 V C 0.483 176.482 176.094 -0.158 0.000 1.035 7 V CA -0.386 61.704 62.300 -0.350 0.000 0.873 7 V CB 1.387 32.882 31.823 -0.547 0.000 0.992 7 V HN 1.021 nan 8.190 nan 0.000 0.428 8 G N 4.026 112.710 108.800 -0.194 0.000 2.379 8 G HA2 0.788 4.748 3.960 -0.000 0.000 0.327 8 G HA3 0.788 4.748 3.960 -0.000 0.000 0.327 8 G C -1.192 173.362 174.900 -0.577 0.000 1.145 8 G CA -0.506 44.495 45.100 -0.165 0.000 0.905 8 G HN 0.941 nan 8.290 nan 0.000 0.466 9 L N -1.062 119.929 121.223 -0.386 0.000 2.506 9 L HA 0.871 5.211 4.340 -0.000 0.000 0.257 9 L C -0.631 176.277 176.870 0.063 0.000 0.964 9 L CA -0.805 53.874 54.840 -0.268 0.000 0.836 9 L CB 2.038 44.047 42.059 -0.084 0.000 1.384 9 L HN 0.290 nan 8.230 nan 0.000 0.410 10 T N 1.923 116.579 114.554 0.169 0.000 2.864 10 T HA 0.559 4.908 4.350 -0.000 0.000 0.299 10 T C -2.724 172.033 174.700 0.096 0.000 1.011 10 T CA -1.003 61.199 62.100 0.169 0.000 0.975 10 T CB 1.507 70.488 68.868 0.188 0.000 0.962 10 T HN 0.509 nan 8.240 nan 0.000 0.448 11 P HA 0.174 nan 4.420 nan 0.000 0.261 11 P C 0.422 177.751 177.300 0.048 0.000 1.183 11 P CA 0.080 63.217 63.100 0.061 0.000 0.761 11 P CB 0.857 32.592 31.700 0.058 0.000 0.785 12 K N 1.339 121.762 120.400 0.039 0.000 2.325 12 K HA 0.089 4.409 4.320 -0.000 0.000 0.203 12 K C 0.147 176.761 176.600 0.024 0.000 1.128 12 K CA 0.388 56.691 56.287 0.028 0.000 0.931 12 K CB 0.530 33.042 32.500 0.021 0.000 1.125 12 K HN 0.432 nan 8.250 nan 0.000 0.487 13 D N -0.138 120.278 120.400 0.026 0.000 2.402 13 D HA 0.245 4.885 4.640 -0.000 0.000 0.252 13 D C 0.166 176.487 176.300 0.034 0.000 1.294 13 D CA -0.072 53.943 54.000 0.025 0.000 0.948 13 D CB 1.817 42.627 40.800 0.017 0.000 1.202 13 D HN 0.131 nan 8.370 nan 0.000 0.561 14 A N 4.147 126.988 122.820 0.035 0.000 1.917 14 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 14 A C 1.780 179.390 177.584 0.044 0.000 1.182 14 A CA 1.326 53.388 52.037 0.041 0.000 0.633 14 A CB -0.128 18.892 19.000 0.034 0.000 0.819 14 A HN 0.619 nan 8.150 nan 0.000 0.448 15 E N -0.035 120.186 120.200 0.035 0.000 2.051 15 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 15 E C 1.914 178.539 176.600 0.042 0.000 0.991 15 E CA 1.495 57.915 56.400 0.033 0.000 0.799 15 E CB -0.324 29.390 29.700 0.024 0.000 0.748 15 E HN 0.490 nan 8.360 nan 0.000 0.449 16 K N 1.005 121.429 120.400 0.041 0.000 2.228 16 K HA 0.078 4.398 4.320 -0.000 0.000 0.202 16 K C 2.133 178.788 176.600 0.091 0.000 1.051 16 K CA 0.107 56.424 56.287 0.050 0.000 0.960 16 K CB -0.342 32.172 32.500 0.025 0.000 0.743 16 K HN 0.038 nan 8.250 nan 0.000 0.458 17 L N 1.021 122.297 121.223 0.089 0.000 1.989 17 L HA -0.336 4.004 4.340 -0.000 0.000 0.211 17 L C 2.536 179.509 176.870 0.171 0.000 1.071 17 L CA 2.072 56.995 54.840 0.139 0.000 0.749 17 L CB -0.371 41.752 42.059 0.107 0.000 0.890 17 L HN 0.333 nan 8.230 nan 0.000 0.431 18 Q N -0.753 119.112 119.800 0.107 0.000 2.119 18 Q HA -0.247 4.093 4.340 -0.000 0.000 0.201 18 Q C 1.973 178.020 176.000 0.079 0.000 0.972 18 Q CA 1.596 57.449 55.803 0.083 0.000 0.847 18 Q CB -0.344 28.427 28.738 0.055 0.000 0.903 18 Q HN 0.485 nan 8.270 nan 0.000 0.433 19 Q N -0.556 119.294 119.800 0.084 0.000 2.045 19 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 19 Q C 1.996 178.055 176.000 0.098 0.000 0.991 19 Q CA 1.917 57.764 55.803 0.073 0.000 0.851 19 Q CB -0.500 28.278 28.738 0.067 0.000 0.911 19 Q HN 0.561 nan 8.270 nan 0.000 0.418 20 Y N 0.824 121.135 120.300 0.018 0.000 2.081 20 Y HA -0.231 4.319 4.550 -0.000 0.000 0.280 20 Y C 2.248 178.186 175.900 0.064 0.000 1.163 20 Y CA 1.976 60.092 58.100 0.027 0.000 1.135 20 Y CB -0.896 37.583 38.460 0.033 0.000 0.970 20 Y HN 0.099 nan 8.280 nan 0.000 0.498 21 G N -0.489 108.270 108.800 -0.068 0.000 2.432 21 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.219 21 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.219 21 G C 1.627 176.463 174.900 -0.106 0.000 1.135 21 G CA 0.750 45.765 45.100 -0.141 0.000 0.767 21 G HN 0.646 nan 8.290 nan 0.000 0.550 22 A N 0.463 123.253 122.820 -0.050 0.000 2.235 22 A HA 0.234 4.554 4.320 -0.000 0.000 0.208 22 A C 2.016 179.583 177.584 -0.029 0.000 1.172 22 A CA 1.081 53.103 52.037 -0.025 0.000 0.786 22 A CB -0.169 18.831 19.000 0.000 0.000 0.804 22 A HN 0.560 nan 8.150 nan 0.000 0.479 23 R N -2.721 117.744 120.500 -0.059 0.000 2.539 23 R HA 0.287 4.627 4.340 -0.000 0.000 0.342 23 R C 0.539 176.831 176.300 -0.013 0.000 0.941 23 R CA 0.260 56.345 56.100 -0.025 0.000 1.146 23 R CB -0.384 29.910 30.300 -0.009 0.000 1.541 23 R HN 0.029 nan 8.270 nan 0.000 0.525 24 V N 1.763 121.628 119.914 -0.082 0.000 2.343 24 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 24 V C 2.661 178.847 176.094 0.152 0.000 1.051 24 V CA 2.404 64.724 62.300 0.033 0.000 1.036 24 V CB -0.392 31.379 31.823 -0.085 0.000 0.654 24 V HN 0.535 nan 8.190 nan 0.000 0.451 25 A N 0.753 123.611 122.820 0.063 0.000 1.917 25 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 25 A C 2.553 180.192 177.584 0.091 0.000 1.182 25 A CA 2.551 54.621 52.037 0.055 0.000 0.633 25 A CB -0.870 18.137 19.000 0.013 0.000 0.819 25 A HN 0.720 nan 8.150 nan 0.000 0.448 26 S N -0.196 115.561 115.700 0.095 0.000 2.399 26 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 26 S C 1.914 176.623 174.600 0.181 0.000 1.022 26 S CA 2.008 60.270 58.200 0.104 0.000 0.983 26 S CB -1.419 61.827 63.200 0.077 0.000 0.803 26 S HN 0.873 nan 8.310 nan 0.000 0.480 27 T N -0.494 114.225 114.554 0.275 0.000 2.995 27 T HA 0.175 4.524 4.350 -0.000 0.000 0.269 27 T C 1.588 176.681 174.700 0.654 0.000 1.091 27 T CA 0.630 63.000 62.100 0.450 0.000 1.128 27 T CB -0.487 68.699 68.868 0.531 0.000 0.891 27 T HN 0.275 nan 8.240 nan 0.000 0.492 28 L N 0.890 122.360 121.223 0.413 0.000 2.209 28 L HA 0.397 4.737 4.340 -0.000 0.000 0.207 28 L C 2.994 179.959 176.870 0.157 0.000 1.094 28 L CA 1.055 55.985 54.840 0.150 0.000 0.790 28 L CB -0.808 41.178 42.059 -0.122 0.000 0.932 28 L HN 0.358 nan 8.230 nan 0.000 0.447 29 A N 0.110 123.009 122.820 0.132 0.000 1.869 29 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 29 A C 2.232 179.854 177.584 0.062 0.000 1.203 29 A CA 2.042 54.121 52.037 0.070 0.000 0.638 29 A CB -0.500 18.532 19.000 0.053 0.000 0.831 29 A HN 0.308 nan 8.150 nan 0.000 0.450 30 K N -0.965 119.474 120.400 0.066 0.000 2.127 30 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 30 K C 0.910 177.315 176.600 -0.324 0.000 1.047 30 K CA 1.743 57.919 56.287 -0.185 0.000 0.927 30 K CB -0.687 31.610 32.500 -0.339 0.000 0.716 30 K HN 0.761 nan 8.250 nan 0.000 0.450 31 Y N 0.602 121.012 120.300 0.183 0.000 2.636 31 Y HA 0.155 4.705 4.550 -0.000 0.000 0.260 31 Y C 0.249 176.251 175.900 0.170 0.000 1.177 31 Y CA -0.349 57.873 58.100 0.204 0.000 1.209 31 Y CB 0.190 38.841 38.460 0.318 0.000 1.166 31 Y HN -0.019 nan 8.280 nan 0.000 0.531 32 S N -0.720 115.074 115.700 0.157 0.000 3.521 32 S HA -0.209 4.261 4.470 -0.000 0.000 0.328 32 S C 1.064 175.633 174.600 -0.052 0.000 1.165 32 S CA 0.261 58.491 58.200 0.049 0.000 0.941 32 S CB -1.817 61.413 63.200 0.050 0.000 0.951 32 S HN 0.772 nan 8.310 nan 0.000 0.539 33 G N 0.365 109.093 108.800 -0.120 0.000 2.667 33 G HA2 0.460 4.420 3.960 -0.000 0.000 0.250 33 G HA3 0.460 4.420 3.960 -0.000 0.000 0.250 33 G C -0.310 174.280 174.900 -0.517 0.000 1.212 33 G CA -0.010 44.697 45.100 -0.655 0.000 0.874 33 G HN 0.514 nan 8.290 nan 0.000 0.561 34 E N -0.857 118.958 120.200 -0.642 0.000 2.422 34 E HA 0.255 4.605 4.350 -0.000 0.000 0.289 34 E C -1.517 174.878 176.600 -0.340 0.000 0.985 34 E CA -0.660 55.517 56.400 -0.372 0.000 0.812 34 E CB 2.101 31.649 29.700 -0.253 0.000 1.226 34 E HN 0.294 nan 8.360 nan 0.000 0.419 35 V N 5.856 125.638 119.914 -0.220 0.000 2.455 35 V HA 0.115 4.235 4.120 -0.000 0.000 0.273 35 V C 1.225 177.260 176.094 -0.098 0.000 1.045 35 V CA 0.111 62.322 62.300 -0.148 0.000 0.976 35 V CB 0.721 32.486 31.823 -0.097 0.000 0.993 35 V HN 0.643 nan 8.190 nan 0.000 0.475 36 L N 4.592 125.774 121.223 -0.068 0.000 2.515 36 L HA 0.545 4.885 4.340 -0.000 0.000 0.223 36 L C 0.101 176.953 176.870 -0.030 0.000 1.079 36 L CA 0.290 55.107 54.840 -0.037 0.000 0.857 36 L CB 0.614 42.671 42.059 -0.003 0.000 1.050 36 L HN 0.403 nan 8.230 nan 0.000 0.476 37 V N 0.170 120.066 119.914 -0.030 0.000 2.969 37 V HA 0.524 4.644 4.120 -0.000 0.000 0.304 37 V C -1.090 174.990 176.094 -0.023 0.000 1.192 37 V CA -0.899 61.385 62.300 -0.028 0.000 0.962 37 V CB 1.680 33.483 31.823 -0.034 0.000 1.045 37 V HN 0.369 nan 8.190 nan 0.000 0.428 38 K N 1.648 122.039 120.400 -0.015 0.000 2.482 38 K HA 1.018 5.338 4.320 -0.000 0.000 0.257 38 K C -0.273 176.327 176.600 -0.001 0.000 0.969 38 K CA -0.722 55.563 56.287 -0.004 0.000 0.842 38 K CB 2.939 35.444 32.500 0.008 0.000 1.359 38 K HN 1.516 nan 8.250 nan 0.000 0.441 39 G N 0.117 108.923 108.800 0.009 0.000 2.328 39 G HA2 0.187 4.147 3.960 -0.000 0.000 0.299 39 G HA3 0.187 4.147 3.960 -0.000 0.000 0.299 39 G C -1.426 173.489 174.900 0.025 0.000 1.435 39 G CA -1.046 44.061 45.100 0.012 0.000 0.865 39 G HN 0.465 nan 8.290 nan 0.000 0.601 40 S N -1.048 114.669 115.700 0.029 0.000 2.572 40 S HA 0.423 4.893 4.470 -0.000 0.000 0.279 40 S C 0.622 175.239 174.600 0.029 0.000 1.341 40 S CA -0.396 57.830 58.200 0.043 0.000 1.043 40 S CB 1.559 64.782 63.200 0.038 0.000 0.887 40 S HN 0.774 nan 8.310 nan 0.000 0.516 41 V N 2.687 122.632 119.914 0.052 0.000 2.546 41 V HA 0.252 4.372 4.120 -0.000 0.000 0.284 41 V C 0.396 176.499 176.094 0.016 0.000 1.050 41 V CA -0.211 62.095 62.300 0.010 0.000 0.981 41 V CB 1.454 33.294 31.823 0.028 0.000 0.990 41 V HN 0.811 nan 8.190 nan 0.000 0.474 42 E N 3.215 123.405 120.200 -0.016 0.000 2.145 42 E HA 0.291 4.641 4.350 -0.000 0.000 0.270 42 E C -0.903 175.686 176.600 -0.018 0.000 0.906 42 E CA -0.886 55.511 56.400 -0.004 0.000 0.761 42 E CB 1.509 31.206 29.700 -0.005 0.000 1.116 42 E HN 0.586 nan 8.360 nan 0.000 0.408 43 Q N 3.798 123.600 119.800 0.004 0.000 2.281 43 Q HA 0.090 4.430 4.340 -0.000 0.000 0.267 43 Q C 0.399 176.402 176.000 0.005 0.000 1.053 43 Q CA 0.475 56.280 55.803 0.003 0.000 0.905 43 Q CB 0.728 29.485 28.738 0.031 0.000 1.195 43 Q HN 0.713 nan 8.270 nan 0.000 0.398 44 L N 2.518 123.746 121.223 0.008 0.000 2.253 44 L HA 0.187 4.527 4.340 -0.000 0.000 0.205 44 L C 0.339 177.269 176.870 0.099 0.000 1.078 44 L CA 0.279 55.140 54.840 0.035 0.000 0.805 44 L CB 0.184 42.255 42.059 0.021 0.000 0.963 44 L HN 0.693 nan 8.230 nan 0.000 0.459 45 H N -1.230 117.831 119.070 -0.015 0.000 3.029 45 H HA 0.505 5.061 4.556 -0.000 0.000 0.358 45 H C -0.036 175.298 175.328 0.011 0.000 1.129 45 H CA -0.049 55.997 56.048 -0.003 0.000 1.230 45 H CB 1.364 31.122 29.762 -0.008 0.000 1.827 45 H HN 0.164 nan 8.280 nan 0.000 0.530 46 G N 3.163 111.541 108.800 -0.704 0.000 2.645 46 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.239 46 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.239 46 G C -1.086 173.738 174.900 -0.127 0.000 1.331 46 G CA -0.218 44.606 45.100 -0.460 0.000 0.890 46 G HN 0.662 nan 8.290 nan 0.000 0.572 47 K N -0.793 119.588 120.400 -0.032 0.000 2.208 47 K HA 0.778 5.098 4.320 -0.000 0.000 0.247 47 K C -1.297 175.404 176.600 0.169 0.000 0.953 47 K CA -0.566 55.747 56.287 0.043 0.000 0.837 47 K CB 2.030 34.532 32.500 0.004 0.000 1.131 47 K HN 0.943 nan 8.250 nan 0.000 0.431 48 F N 1.592 121.527 119.950 -0.024 0.000 2.688 48 F HA 0.101 4.628 4.527 -0.000 0.000 0.332 48 F C -0.933 174.851 175.800 -0.026 0.000 1.131 48 F CA -0.610 57.388 58.000 -0.003 0.000 1.113 48 F CB 0.977 39.989 39.000 0.021 0.000 1.359 48 F HN 0.503 nan 8.300 nan 0.000 0.551 49 E N 3.344 123.223 120.200 -0.534 0.000 2.569 49 E HA 0.282 4.632 4.350 -0.000 0.000 0.205 49 E C -0.542 175.682 176.600 -0.628 0.000 1.006 49 E CA -0.139 56.004 56.400 -0.428 0.000 0.985 49 E CB -0.220 29.284 29.700 -0.327 0.000 1.060 49 E HN 0.442 nan 8.360 nan 0.000 0.460 50 H N 0.663 119.309 119.070 -0.707 0.000 2.544 50 H HA 0.384 4.939 4.556 -0.000 0.000 0.342 50 H C 0.488 175.798 175.328 -0.031 0.000 1.185 50 H CA -0.563 55.266 56.048 -0.365 0.000 1.264 50 H CB 1.717 31.239 29.762 -0.399 0.000 1.607 50 H HN -0.006 nan 8.280 nan 0.000 0.550 51 K N 0.311 120.827 120.400 0.193 0.000 2.314 51 K HA 0.306 4.626 4.320 -0.000 0.000 0.198 51 K C 0.314 177.042 176.600 0.213 0.000 1.045 51 K CA 0.350 56.742 56.287 0.176 0.000 0.988 51 K CB 0.782 33.347 32.500 0.108 0.000 0.783 51 K HN 0.509 nan 8.250 nan 0.000 0.484 52 A N 0.535 123.501 122.820 0.244 0.000 2.602 52 A HA 0.499 4.819 4.320 -0.000 0.000 0.290 52 A C -1.587 176.107 177.584 0.183 0.000 1.114 52 A CA -0.838 51.306 52.037 0.179 0.000 0.683 52 A CB 1.456 20.518 19.000 0.103 0.000 1.281 52 A HN -0.041 nan 8.150 nan 0.000 0.416 53 Q N -0.570 119.285 119.800 0.091 0.000 2.456 53 Q HA 0.718 5.058 4.340 -0.000 0.000 0.283 53 Q C -1.598 174.403 176.000 0.002 0.000 1.084 53 Q CA -0.868 54.963 55.803 0.047 0.000 0.801 53 Q CB 2.625 31.362 28.738 -0.002 0.000 1.434 53 Q HN 0.610 nan 8.270 nan 0.000 0.419 54 V N 1.470 121.368 119.914 -0.027 0.000 2.971 54 V HA 0.577 4.697 4.120 -0.000 0.000 0.309 54 V C -1.037 175.037 176.094 -0.034 0.000 1.130 54 V CA -0.646 61.638 62.300 -0.027 0.000 0.964 54 V CB 2.503 34.316 31.823 -0.018 0.000 1.029 54 V HN 0.625 nan 8.190 nan 0.000 0.427 55 I N 4.491 125.048 120.570 -0.020 0.000 2.468 55 I HA 0.405 4.575 4.170 -0.000 0.000 0.285 55 I C -1.242 174.876 176.117 0.002 0.000 1.039 55 I CA -0.585 60.719 61.300 0.008 0.000 1.074 55 I CB 1.788 39.790 38.000 0.003 0.000 1.228 55 I HN 0.223 nan 8.210 nan 0.000 0.436 56 L N 5.491 126.721 121.223 0.011 0.000 2.343 56 L HA 0.521 4.860 4.340 -0.000 0.000 0.275 56 L C 0.007 176.744 176.870 -0.223 0.000 1.056 56 L CA -0.238 54.494 54.840 -0.180 0.000 0.804 56 L CB 1.409 43.348 42.059 -0.200 0.000 1.203 56 L HN 0.655 nan 8.230 nan 0.000 0.440 57 E N 2.019 121.844 120.200 -0.625 0.000 2.241 57 E HA 0.530 4.880 4.350 -0.000 0.000 0.263 57 E C -1.745 174.320 176.600 -0.892 0.000 0.882 57 E CA -0.369 55.669 56.400 -0.604 0.000 0.769 57 E CB 1.261 30.763 29.700 -0.330 0.000 1.185 57 E HN 0.316 nan 8.360 nan 0.000 0.415 58 F N 3.317 123.080 119.950 -0.311 0.000 2.598 58 F HA 0.430 4.957 4.527 -0.000 0.000 0.327 58 F C -1.629 174.067 175.800 -0.173 0.000 1.057 58 F CA -2.251 55.635 58.000 -0.190 0.000 0.957 58 F CB 1.398 40.330 39.000 -0.112 0.000 1.278 58 F HN 0.388 nan 8.300 nan 0.000 0.484 59 P HA -0.046 nan 4.420 nan 0.000 0.222 59 P C -0.455 176.870 177.300 0.041 0.000 1.147 59 P CA 1.125 64.248 63.100 0.038 0.000 0.790 59 P CB 0.188 31.924 31.700 0.061 0.000 0.780 60 S N -3.548 112.200 115.700 0.080 0.000 2.565 60 S HA 0.310 4.780 4.470 -0.000 0.000 0.274 60 S C 0.596 175.228 174.600 0.053 0.000 1.144 60 S CA -0.983 57.249 58.200 0.054 0.000 0.849 60 S CB 1.163 64.395 63.200 0.053 0.000 1.103 60 S HN -0.121 nan 8.310 nan 0.000 0.455 61 R N 0.919 121.441 120.500 0.035 0.000 2.133 61 R HA -0.179 4.161 4.340 -0.000 0.000 0.247 61 R C 1.771 178.086 176.300 0.025 0.000 1.151 61 R CA 2.261 58.378 56.100 0.029 0.000 0.971 61 R CB -0.480 29.836 30.300 0.026 0.000 0.866 61 R HN 0.881 nan 8.270 nan 0.000 0.447 62 E N -0.020 120.200 120.200 0.032 0.000 2.038 62 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 62 E C 1.553 178.205 176.600 0.086 0.000 1.000 62 E CA 1.864 58.297 56.400 0.055 0.000 0.803 62 E CB 0.027 29.762 29.700 0.057 0.000 0.750 62 E HN 0.391 nan 8.360 nan 0.000 0.448 63 D N -0.264 120.185 120.400 0.082 0.000 2.144 63 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 63 D C 1.804 177.979 176.300 -0.208 0.000 0.978 63 D CA 1.089 55.165 54.000 0.126 0.000 0.833 63 D CB -0.228 40.726 40.800 0.257 0.000 0.961 63 D HN 0.211 nan 8.370 nan 0.000 0.470 64 A N 0.462 122.954 122.820 -0.547 0.000 1.858 64 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 64 A C 2.215 179.551 177.584 -0.415 0.000 1.190 64 A CA 1.342 52.633 52.037 -1.244 0.000 0.617 64 A CB -1.143 17.399 19.000 -0.762 0.000 0.827 64 A HN 0.330 nan 8.150 nan 0.000 0.443 65 Y N 1.021 121.184 120.300 -0.228 0.000 2.200 65 Y HA -0.180 4.370 4.550 -0.000 0.000 0.290 65 Y C 2.293 178.188 175.900 -0.009 0.000 1.137 65 Y CA 2.030 60.100 58.100 -0.050 0.000 1.163 65 Y CB -0.101 38.367 38.460 0.013 0.000 0.988 65 Y HN 0.318 nan 8.280 nan 0.000 0.518 66 N N -0.519 118.256 118.700 0.124 0.000 2.244 66 N HA -0.202 4.538 4.740 -0.000 0.000 0.183 66 N C 1.494 176.683 175.510 -0.536 0.000 1.016 66 N CA 1.342 54.388 53.050 -0.007 0.000 0.866 66 N CB -0.813 37.771 38.487 0.162 0.000 0.980 66 N HN 0.601 nan 8.380 nan 0.000 0.430 67 W N 1.396 122.139 121.300 -0.929 0.000 2.354 67 W HA -0.205 4.455 4.660 0.000 0.000 0.315 67 W C 2.264 178.426 176.519 -0.594 0.000 1.206 67 W CA 1.157 57.845 57.345 -1.095 0.000 1.290 67 W CB -0.972 28.110 29.460 -0.630 0.000 1.152 67 W HN 0.044 nan 8.180 nan 0.000 0.489 68 Y N 0.382 120.181 120.300 -0.834 0.000 2.207 68 Y HA -0.284 4.266 4.550 -0.000 0.000 0.287 68 Y C 2.034 177.406 175.900 -0.880 0.000 1.156 68 Y CA 2.680 60.095 58.100 -1.143 0.000 1.182 68 Y CB -0.810 37.138 38.460 -0.854 0.000 0.979 68 Y HN 0.085 nan 8.280 nan 0.000 0.521 69 H N -0.656 118.143 119.070 -0.451 0.000 2.526 69 H HA 0.166 4.722 4.556 -0.000 0.000 0.274 69 H C 1.030 176.203 175.328 -0.259 0.000 0.999 69 H CA 0.170 56.024 56.048 -0.324 0.000 1.157 69 H CB -0.100 29.504 29.762 -0.264 0.000 1.407 69 H HN 0.171 nan 8.280 nan 0.000 0.568 70 S N -0.050 115.495 115.700 -0.259 0.000 2.580 70 S HA -0.045 4.425 4.470 -0.000 0.000 0.266 70 S C 1.269 175.827 174.600 -0.069 0.000 1.354 70 S CA -0.406 57.737 58.200 -0.095 0.000 1.008 70 S CB 1.233 64.397 63.200 -0.060 0.000 0.898 70 S HN 0.458 nan 8.310 nan 0.000 0.555 71 E N 1.081 121.285 120.200 0.007 0.000 2.072 71 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 71 E C 1.972 178.552 176.600 -0.034 0.000 0.982 71 E CA 1.391 57.781 56.400 -0.017 0.000 0.803 71 E CB -0.187 29.520 29.700 0.013 0.000 0.755 71 E HN 0.799 nan 8.360 nan 0.000 0.453 72 E N 0.254 120.467 120.200 0.020 0.000 2.058 72 E HA -0.224 4.125 4.350 -0.000 0.000 0.194 72 E C 1.742 178.330 176.600 -0.021 0.000 0.997 72 E CA 1.178 57.597 56.400 0.032 0.000 0.801 72 E CB -0.294 29.477 29.700 0.118 0.000 0.746 72 E HN 0.320 nan 8.360 nan 0.000 0.450 73 Y N 1.131 121.303 120.300 -0.212 0.000 2.314 73 Y HA -0.122 4.428 4.550 -0.000 0.000 0.293 73 Y C 1.984 177.666 175.900 -0.364 0.000 1.129 73 Y CA 1.098 58.987 58.100 -0.351 0.000 1.201 73 Y CB 0.220 38.194 38.460 -0.811 0.000 0.999 73 Y HN -0.041 nan 8.280 nan 0.000 0.541 74 Q N 0.040 119.630 119.800 -0.351 0.000 2.167 74 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 74 Q C 2.281 178.092 176.000 -0.314 0.000 0.970 74 Q CA 1.224 56.806 55.803 -0.368 0.000 0.855 74 Q CB -0.563 28.040 28.738 -0.225 0.000 0.911 74 Q HN 0.577 nan 8.270 nan 0.000 0.438 75 A N 0.197 122.879 122.820 -0.230 0.000 2.239 75 A HA -0.003 4.317 4.320 -0.000 0.000 0.209 75 A C 1.813 179.281 177.584 -0.192 0.000 1.171 75 A CA 0.493 52.429 52.037 -0.168 0.000 0.768 75 A CB -0.295 18.644 19.000 -0.101 0.000 0.790 75 A HN 0.261 nan 8.150 nan 0.000 0.478 76 L N -1.542 119.488 121.223 -0.322 0.000 2.515 76 L HA 0.153 4.493 4.340 -0.000 0.000 0.223 76 L C 2.015 178.699 176.870 -0.310 0.000 1.079 76 L CA 0.199 54.888 54.840 -0.251 0.000 0.857 76 L CB -0.293 41.624 42.059 -0.236 0.000 1.050 76 L HN 0.310 nan 8.230 nan 0.000 0.476 77 I N 0.072 120.368 120.570 -0.458 0.000 2.194 77 I HA -0.327 3.842 4.170 -0.000 0.000 0.246 77 I C 2.613 178.569 176.117 -0.268 0.000 1.093 77 I CA 1.204 62.258 61.300 -0.411 0.000 1.355 77 I CB -0.125 37.652 38.000 -0.372 0.000 1.046 77 I HN 0.205 nan 8.210 nan 0.000 0.413 78 S N 0.066 115.648 115.700 -0.198 0.000 2.377 78 S HA -0.297 4.173 4.470 -0.000 0.000 0.224 78 S C 2.178 176.707 174.600 -0.119 0.000 1.042 78 S CA 2.471 60.592 58.200 -0.132 0.000 1.086 78 S CB -0.698 62.443 63.200 -0.100 0.000 0.995 78 S HN 0.681 nan 8.310 nan 0.000 0.428 79 T N 1.672 116.165 114.554 -0.103 0.000 2.777 79 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 79 T C 1.916 176.541 174.700 -0.124 0.000 1.040 79 T CA 1.261 63.322 62.100 -0.065 0.000 1.141 79 T CB -0.387 68.480 68.868 -0.002 0.000 0.868 79 T HN 0.253 nan 8.240 nan 0.000 0.444 80 R N 1.155 121.492 120.500 -0.271 0.000 2.113 80 R HA -0.166 4.174 4.340 -0.000 0.000 0.244 80 R C 1.719 177.821 176.300 -0.331 0.000 1.142 80 R CA 2.422 58.155 56.100 -0.611 0.000 0.953 80 R CB -0.893 28.760 30.300 -1.078 0.000 0.860 80 R HN 0.509 nan 8.270 nan 0.000 0.438 81 D N 0.409 120.677 120.400 -0.221 0.000 2.234 81 D HA -0.068 4.572 4.640 -0.000 0.000 0.205 81 D C 2.103 178.360 176.300 -0.073 0.000 0.962 81 D CA 0.612 54.540 54.000 -0.120 0.000 0.855 81 D CB -0.024 40.718 40.800 -0.097 0.000 0.951 81 D HN 0.282 nan 8.370 nan 0.000 0.500 82 L N 0.873 122.053 121.223 -0.071 0.000 2.046 82 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 82 L C 1.803 178.658 176.870 -0.024 0.000 1.077 82 L CA 0.928 55.745 54.840 -0.038 0.000 0.747 82 L CB -0.727 41.313 42.059 -0.031 0.000 0.896 82 L HN -0.031 nan 8.230 nan 0.000 0.432 86 S N 1.037 116.778 115.700 0.067 0.000 2.651 86 S HA 0.811 5.281 4.470 -0.000 0.000 0.279 86 S C -1.235 173.391 174.600 0.042 0.000 1.148 86 S CA -0.941 57.201 58.200 -0.096 0.000 0.837 86 S CB 2.637 65.906 63.200 0.115 0.000 1.138 86 S HN 0.381 nan 8.310 nan 0.000 0.478 87 Q N 0.289 120.050 119.800 -0.064 0.000 2.321 87 Q HA 0.629 4.968 4.340 -0.000 0.000 0.270 87 Q C -1.884 174.186 176.000 0.118 0.000 1.032 87 Q CA -0.717 55.156 55.803 0.116 0.000 0.784 87 Q CB 1.234 30.018 28.738 0.077 0.000 1.264 87 Q HN 0.655 nan 8.270 nan 0.000 0.448 88 F N 2.008 121.957 119.950 -0.001 0.000 2.402 88 F HA 0.344 4.870 4.527 -0.000 0.000 0.355 88 F C -0.240 175.540 175.800 -0.034 0.000 1.123 88 F CA -0.877 57.119 58.000 -0.005 0.000 1.021 88 F CB 1.993 40.962 39.000 -0.052 0.000 1.160 88 F HN 0.488 nan 8.300 nan 0.000 0.451 89 Q N 3.798 123.671 119.800 0.122 0.000 2.307 89 Q HA 0.414 4.754 4.340 -0.000 0.000 0.262 89 Q C -0.735 175.327 176.000 0.102 0.000 0.961 89 Q CA -0.393 55.466 55.803 0.092 0.000 0.882 89 Q CB 2.395 31.182 28.738 0.081 0.000 1.264 89 Q HN 0.610 nan 8.270 nan 0.000 0.446 90 L N 4.828 126.102 121.223 0.084 0.000 2.260 90 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 90 L C -1.191 175.746 176.870 0.112 0.000 1.057 90 L CA -0.336 54.566 54.840 0.104 0.000 0.811 90 L CB 0.342 42.451 42.059 0.084 0.000 1.184 90 L HN 0.703 nan 8.230 nan 0.000 0.429 91 I N 4.546 125.204 120.570 0.147 0.000 2.441 91 I HA 0.780 4.950 4.170 -0.000 0.000 0.295 91 I C 0.491 176.707 176.117 0.166 0.000 0.994 91 I CA -0.407 60.979 61.300 0.144 0.000 1.144 91 I CB 1.828 39.916 38.000 0.147 0.000 1.314 91 I HN 0.744 nan 8.210 nan 0.000 0.445 92 G N 0.000 108.875 108.800 0.125 0.000 5.446 92 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 92 G CA 0.000 45.166 45.100 0.109 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925