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 2pei_1_G DATA FIRST_RESID 2 DATA SEQUENCE EFKKVAKETA ITLQSYLTYQ AVRLISQQLS ETNPGQAIWL GEFSKRHPIQ DATA SEQUENCE ESDLYLEAXX LENKELVLRI LTVRENLAEG VLEFLPEXVL SQIKQSNGNH DATA SEQUENCE RRSLLERL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.471 176.600 -0.215 0.000 1.382 2 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 2 E CB 0.000 29.618 29.700 -0.137 0.000 0.812 3 F N 0.974 120.923 119.950 -0.001 0.000 2.438 3 F HA 0.461 4.988 4.527 -0.001 0.000 0.315 3 F C 2.007 177.807 175.800 -0.001 0.000 1.258 3 F CA 0.317 58.317 58.000 -0.001 0.000 1.180 3 F CB 1.196 40.196 39.000 -0.001 0.000 1.412 3 F HN 0.368 nan 8.300 nan 0.000 0.544 4 K N 1.217 121.690 120.400 0.122 0.000 2.044 4 K HA -0.217 4.103 4.320 -0.001 0.000 0.210 4 K C 2.006 178.657 176.600 0.085 0.000 1.049 4 K CA 2.062 58.397 56.287 0.080 0.000 0.927 4 K CB -0.493 32.031 32.500 0.039 0.000 0.713 4 K HN 0.486 nan 8.250 nan 0.000 0.443 5 K N -0.022 120.433 120.400 0.092 0.000 2.002 5 K HA -0.089 4.231 4.320 -0.001 0.000 0.209 5 K C 2.168 178.805 176.600 0.061 0.000 1.048 5 K CA 1.523 57.851 56.287 0.069 0.000 0.930 5 K CB -0.375 32.166 32.500 0.067 0.000 0.714 5 K HN 0.170 nan 8.250 nan 0.000 0.438 6 V N 1.269 121.230 119.914 0.078 0.000 2.407 6 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 6 V C 2.392 178.497 176.094 0.018 0.000 1.055 6 V CA 1.930 64.243 62.300 0.022 0.000 1.049 6 V CB -0.583 31.214 31.823 -0.044 0.000 0.662 6 V HN 0.479 nan 8.190 nan 0.000 0.455 7 A N 0.235 123.086 122.820 0.052 0.000 1.902 7 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 7 A C 2.468 180.069 177.584 0.029 0.000 1.181 7 A CA 2.566 54.627 52.037 0.040 0.000 0.623 7 A CB -0.678 18.357 19.000 0.060 0.000 0.818 7 A HN 0.537 nan 8.150 nan 0.000 0.443 8 K N 0.310 120.730 120.400 0.033 0.000 2.097 8 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 8 K C 1.702 178.314 176.600 0.019 0.000 1.050 8 K CA 1.731 58.033 56.287 0.026 0.000 0.938 8 K CB -0.824 31.692 32.500 0.027 0.000 0.718 8 K HN 0.789 nan 8.250 nan 0.000 0.442 9 E N -0.149 120.060 120.200 0.015 0.000 2.152 9 E HA -0.070 4.280 4.350 -0.001 0.000 0.192 9 E C 2.213 178.813 176.600 0.001 0.000 0.983 9 E CA 1.328 57.732 56.400 0.007 0.000 0.818 9 E CB -0.039 29.661 29.700 0.001 0.000 0.758 9 E HN 0.530 nan 8.360 nan 0.000 0.467 10 T N 1.173 115.726 114.554 -0.002 0.000 2.732 10 T HA -0.098 4.252 4.350 -0.001 0.000 0.261 10 T C 2.122 176.825 174.700 0.004 0.000 1.040 10 T CA 1.146 63.241 62.100 -0.009 0.000 1.145 10 T CB -0.293 68.565 68.868 -0.016 0.000 0.866 10 T HN 0.246 nan 8.240 nan 0.000 0.427 11 A N 1.401 124.229 122.820 0.013 0.000 1.903 11 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 11 A C 2.277 179.877 177.584 0.028 0.000 1.191 11 A CA 1.757 53.807 52.037 0.022 0.000 0.638 11 A CB -1.032 17.981 19.000 0.023 0.000 0.823 11 A HN 0.540 nan 8.150 nan 0.000 0.451 12 I N -0.880 119.704 120.570 0.024 0.000 2.226 12 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 12 I C 2.642 178.778 176.117 0.033 0.000 1.100 12 I CA 1.735 63.052 61.300 0.028 0.000 1.374 12 I CB -0.574 37.440 38.000 0.023 0.000 1.057 12 I HN 0.281 nan 8.210 nan 0.000 0.413 13 T N 0.996 115.564 114.554 0.024 0.000 2.674 13 T HA -0.182 4.168 4.350 -0.001 0.000 0.265 13 T C 1.891 176.630 174.700 0.065 0.000 1.039 13 T CA 1.332 63.448 62.100 0.026 0.000 1.150 13 T CB -0.321 68.542 68.868 -0.008 0.000 0.864 13 T HN 0.111 nan 8.240 nan 0.000 0.427 14 L N 1.117 122.374 121.223 0.057 0.000 2.042 14 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 14 L C 2.692 179.638 176.870 0.126 0.000 1.076 14 L CA 1.760 56.660 54.840 0.101 0.000 0.749 14 L CB -0.663 41.435 42.059 0.065 0.000 0.893 14 L HN 0.318 nan 8.230 nan 0.000 0.432 15 Q N -1.658 118.191 119.800 0.080 0.000 2.084 15 Q HA -0.244 4.095 4.340 -0.001 0.000 0.202 15 Q C 2.389 178.430 176.000 0.068 0.000 0.978 15 Q CA 2.062 57.904 55.803 0.065 0.000 0.844 15 Q CB -0.167 28.598 28.738 0.046 0.000 0.898 15 Q HN 0.510 nan 8.270 nan 0.000 0.426 16 S N -0.863 114.882 115.700 0.074 0.000 2.368 16 S HA -0.186 4.283 4.470 -0.001 0.000 0.224 16 S C 1.763 176.421 174.600 0.097 0.000 1.029 16 S CA 1.097 59.331 58.200 0.057 0.000 0.988 16 S CB -0.485 62.743 63.200 0.047 0.000 0.838 16 S HN 0.652 nan 8.310 nan 0.000 0.462 17 Y N 1.699 122.017 120.300 0.030 0.000 2.242 17 Y HA 0.106 4.656 4.550 -0.001 0.000 0.291 17 Y C 1.843 177.826 175.900 0.138 0.000 1.137 17 Y CA 1.369 59.520 58.100 0.086 0.000 1.181 17 Y CB -0.254 38.239 38.460 0.055 0.000 0.989 17 Y HN 0.251 nan 8.280 nan 0.000 0.527 18 L N -1.218 120.053 121.223 0.079 0.000 2.156 18 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 18 L C 2.232 179.062 176.870 -0.067 0.000 1.095 18 L CA 1.489 56.320 54.840 -0.014 0.000 0.770 18 L CB -0.805 41.284 42.059 0.049 0.000 0.914 18 L HN 0.152 nan 8.230 nan 0.000 0.439 19 T N -0.808 113.726 114.554 -0.033 0.000 2.684 19 T HA -0.287 4.063 4.350 -0.001 0.000 0.267 19 T C 1.693 176.331 174.700 -0.103 0.000 1.036 19 T CA 1.784 63.849 62.100 -0.058 0.000 1.148 19 T CB -0.483 68.350 68.868 -0.057 0.000 0.863 19 T HN 0.364 nan 8.240 nan 0.000 0.436 20 Y N 2.015 122.171 120.300 -0.239 0.000 2.114 20 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 20 Y C 2.632 178.378 175.900 -0.257 0.000 1.165 20 Y CA 1.829 59.771 58.100 -0.264 0.000 1.148 20 Y CB -0.628 37.652 38.460 -0.299 0.000 0.972 20 Y HN 0.085 nan 8.280 nan 0.000 0.504 21 Q N 0.441 119.903 119.800 -0.564 0.000 2.079 21 Q HA -0.081 4.258 4.340 -0.001 0.000 0.200 21 Q C 2.451 178.241 176.000 -0.350 0.000 0.974 21 Q CA 1.888 57.339 55.803 -0.586 0.000 0.840 21 Q CB -0.686 27.817 28.738 -0.392 0.000 0.898 21 Q HN 0.609 nan 8.270 nan 0.000 0.430 22 A N -0.643 122.044 122.820 -0.222 0.000 1.865 22 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 22 A C 2.253 179.759 177.584 -0.131 0.000 1.191 22 A CA 1.824 53.781 52.037 -0.134 0.000 0.623 22 A CB -1.033 17.922 19.000 -0.076 0.000 0.826 22 A HN 0.269 nan 8.150 nan 0.000 0.444 23 V N -0.027 119.801 119.914 -0.142 0.000 2.469 23 V HA -0.255 3.865 4.120 -0.001 0.000 0.251 23 V C 2.652 178.674 176.094 -0.120 0.000 1.064 23 V CA 2.275 64.528 62.300 -0.078 0.000 1.066 23 V CB -0.820 30.994 31.823 -0.016 0.000 0.667 23 V HN 0.620 nan 8.190 nan 0.000 0.461 24 R N -0.525 119.817 120.500 -0.262 0.000 2.062 24 R HA -0.145 4.194 4.340 -0.001 0.000 0.231 24 R C 2.329 178.540 176.300 -0.149 0.000 1.136 24 R CA 1.591 57.539 56.100 -0.254 0.000 0.948 24 R CB -0.409 29.610 30.300 -0.468 0.000 0.845 24 R HN 0.387 nan 8.270 nan 0.000 0.430 25 L N 1.555 122.691 121.223 -0.146 0.000 1.990 25 L HA -0.199 4.141 4.340 -0.001 0.000 0.213 25 L C 2.109 178.946 176.870 -0.055 0.000 1.072 25 L CA 1.753 56.540 54.840 -0.088 0.000 0.755 25 L CB -0.621 41.388 42.059 -0.082 0.000 0.889 25 L HN 0.260 nan 8.230 nan 0.000 0.432 26 I N -1.634 118.907 120.570 -0.048 0.000 2.286 26 I HA -0.279 3.890 4.170 -0.001 0.000 0.248 26 I C 2.479 178.593 176.117 -0.006 0.000 1.115 26 I CA 1.163 62.451 61.300 -0.021 0.000 1.392 26 I CB -0.368 37.626 38.000 -0.009 0.000 1.065 26 I HN 0.191 nan 8.210 nan 0.000 0.418 27 S N 0.009 115.704 115.700 -0.009 0.000 2.382 27 S HA -0.184 4.286 4.470 -0.001 0.000 0.228 27 S C 2.010 176.612 174.600 0.003 0.000 1.027 27 S CA 1.215 59.420 58.200 0.008 0.000 0.991 27 S CB -0.084 63.118 63.200 0.002 0.000 0.823 27 S HN 0.442 nan 8.310 nan 0.000 0.469 28 Q N 0.509 120.301 119.800 -0.014 0.000 2.083 28 Q HA -0.063 4.277 4.340 -0.001 0.000 0.198 28 Q C 2.256 178.252 176.000 -0.006 0.000 0.969 28 Q CA 0.955 56.752 55.803 -0.011 0.000 0.838 28 Q CB -0.386 28.339 28.738 -0.021 0.000 0.900 28 Q HN 0.622 nan 8.270 nan 0.000 0.436 29 Q N 0.671 120.465 119.800 -0.009 0.000 2.050 29 Q HA -0.099 4.241 4.340 -0.001 0.000 0.202 29 Q C 2.265 178.265 176.000 -0.000 0.000 0.980 29 Q CA 1.089 56.888 55.803 -0.007 0.000 0.840 29 Q CB -0.138 28.594 28.738 -0.010 0.000 0.898 29 Q HN 0.297 nan 8.270 nan 0.000 0.424 30 L N 0.669 121.895 121.223 0.005 0.000 2.191 30 L HA -0.186 4.154 4.340 -0.001 0.000 0.212 30 L C 2.583 179.463 176.870 0.016 0.000 1.103 30 L CA 1.137 55.985 54.840 0.013 0.000 0.769 30 L CB -0.580 41.495 42.059 0.026 0.000 0.908 30 L HN 0.313 nan 8.230 nan 0.000 0.438 31 S N -0.159 115.551 115.700 0.016 0.000 2.399 31 S HA -0.193 4.277 4.470 -0.001 0.000 0.231 31 S C 1.919 176.527 174.600 0.012 0.000 1.022 31 S CA 1.272 59.482 58.200 0.017 0.000 0.983 31 S CB -0.465 62.744 63.200 0.015 0.000 0.803 31 S HN 0.528 nan 8.310 nan 0.000 0.480 32 E N 0.119 120.323 120.200 0.007 0.000 2.489 32 E HA 0.229 4.579 4.350 -0.001 0.000 0.193 32 E C 1.602 178.203 176.600 0.003 0.000 1.057 32 E CA 0.917 57.319 56.400 0.004 0.000 0.866 32 E CB -0.775 28.926 29.700 0.001 0.000 0.916 32 E HN 0.660 nan 8.360 nan 0.000 0.500 33 T N -0.761 113.795 114.554 0.003 0.000 3.313 33 T HA 0.128 4.478 4.350 -0.001 0.000 0.266 33 T C 0.079 174.778 174.700 -0.001 0.000 0.987 33 T CA 0.342 62.441 62.100 -0.001 0.000 1.086 33 T CB 0.390 69.256 68.868 -0.003 0.000 1.159 33 T HN 0.275 nan 8.240 nan 0.000 0.450 34 N N 1.621 120.323 118.700 0.003 0.000 2.790 34 N HA 0.295 5.035 4.740 -0.001 0.000 0.256 34 N C -2.360 173.161 175.510 0.019 0.000 1.409 34 N CA -1.924 51.129 53.050 0.004 0.000 0.799 34 N CB 1.754 40.237 38.487 -0.007 0.000 1.170 34 N HN 0.070 nan 8.380 nan 0.000 0.507 35 P HA -0.060 nan 4.420 nan 0.000 0.216 35 P C 1.362 178.692 177.300 0.050 0.000 1.150 35 P CA 1.017 64.137 63.100 0.033 0.000 0.837 35 P CB 0.195 31.910 31.700 0.025 0.000 0.786 36 G N 0.052 108.879 108.800 0.045 0.000 2.418 36 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.217 36 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.217 36 G C 1.742 176.703 174.900 0.102 0.000 1.158 36 G CA 0.565 45.703 45.100 0.063 0.000 0.771 36 G HN 0.313 nan 8.290 nan 0.000 0.545 37 Q N -0.175 119.668 119.800 0.071 0.000 2.172 37 Q HA 0.080 4.420 4.340 -0.001 0.000 0.200 37 Q C 2.871 178.982 176.000 0.185 0.000 0.964 37 Q CA 1.007 56.873 55.803 0.104 0.000 0.855 37 Q CB -0.192 28.553 28.738 0.013 0.000 0.918 37 Q HN 0.452 nan 8.270 nan 0.000 0.444 38 A N 0.395 123.288 122.820 0.122 0.000 1.902 38 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 38 A C 1.886 179.546 177.584 0.127 0.000 1.181 38 A CA 1.113 53.217 52.037 0.111 0.000 0.623 38 A CB -0.471 18.569 19.000 0.066 0.000 0.818 38 A HN 0.378 nan 8.150 nan 0.000 0.443 39 I N -2.435 118.212 120.570 0.129 0.000 2.142 39 I HA -0.241 3.929 4.170 -0.001 0.000 0.240 39 I C 2.256 178.460 176.117 0.146 0.000 1.078 39 I CA 1.648 63.017 61.300 0.114 0.000 1.343 39 I CB -0.374 37.687 38.000 0.102 0.000 1.046 39 I HN 0.686 nan 8.210 nan 0.000 0.405 40 W N 0.895 122.220 121.300 0.040 0.000 2.305 40 W HA -0.331 4.328 4.660 -0.001 0.000 0.308 40 W C 2.300 178.872 176.519 0.088 0.000 1.226 40 W CA 1.855 59.233 57.345 0.055 0.000 1.253 40 W CB -0.375 29.101 29.460 0.026 0.000 1.146 40 W HN 0.156 nan 8.180 nan 0.000 0.507 41 L N 0.977 122.338 121.223 0.229 0.000 2.141 41 L HA 0.092 4.432 4.340 -0.001 0.000 0.209 41 L C 2.335 179.198 176.870 -0.013 0.000 1.094 41 L CA 2.575 57.462 54.840 0.077 0.000 0.763 41 L CB -1.296 40.891 42.059 0.214 0.000 0.908 41 L HN 0.089 nan 8.230 nan 0.000 0.437 42 G N -1.743 107.065 108.800 0.014 0.000 2.411 42 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.213 42 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.213 42 G C 1.410 176.290 174.900 -0.035 0.000 1.166 42 G CA 0.504 45.617 45.100 0.021 0.000 0.802 42 G HN 0.343 nan 8.290 nan 0.000 0.533 43 E N 0.329 120.476 120.200 -0.087 0.000 2.065 43 E HA -0.186 4.164 4.350 -0.001 0.000 0.201 43 E C 1.952 178.420 176.600 -0.220 0.000 1.016 43 E CA 1.000 57.319 56.400 -0.135 0.000 0.818 43 E CB -0.562 29.054 29.700 -0.140 0.000 0.749 43 E HN 0.365 nan 8.360 nan 0.000 0.453 44 F N 0.758 120.362 119.950 -0.576 0.000 2.126 44 F HA -0.201 4.326 4.527 0.000 0.000 0.299 44 F C 2.161 177.768 175.800 -0.322 0.000 1.096 44 F CA 1.791 59.400 58.000 -0.653 0.000 1.255 44 F CB -0.372 37.863 39.000 -1.275 0.000 0.997 44 F HN 0.090 nan 8.300 nan 0.000 0.479 45 S N -0.288 115.395 115.700 -0.028 0.000 2.650 45 S HA -0.055 4.414 4.470 -0.001 0.000 0.219 45 S C 1.446 176.091 174.600 0.075 0.000 0.960 45 S CA 0.466 58.775 58.200 0.182 0.000 0.925 45 S CB -0.670 62.783 63.200 0.423 0.000 0.775 45 S HN 0.721 nan 8.310 nan 0.000 0.525 46 K N 0.426 120.797 120.400 -0.048 0.000 2.450 46 K HA 0.301 4.620 4.320 -0.001 0.000 0.206 46 K C 1.685 178.229 176.600 -0.093 0.000 1.148 46 K CA -0.527 55.735 56.287 -0.043 0.000 1.014 46 K CB 0.051 32.535 32.500 -0.027 0.000 0.966 46 K HN 0.159 nan 8.250 nan 0.000 0.566 47 R N 0.524 120.929 120.500 -0.157 0.000 2.236 47 R HA 0.086 4.426 4.340 -0.001 0.000 0.208 47 R C -0.063 176.059 176.300 -0.298 0.000 1.036 47 R CA 0.622 56.597 56.100 -0.209 0.000 1.001 47 R CB -0.029 30.132 30.300 -0.230 0.000 0.896 47 R HN 0.385 nan 8.270 nan 0.000 0.464 48 H N 0.064 118.909 119.070 -0.374 0.000 2.856 48 H HA 0.258 4.814 4.556 -0.000 0.000 0.355 48 H C -2.648 172.690 175.328 0.017 0.000 1.079 48 H CA -2.450 53.458 56.048 -0.235 0.000 1.240 48 H CB 2.369 31.895 29.762 -0.393 0.000 1.701 48 H HN -0.159 nan 8.280 nan 0.000 0.527 49 P HA 0.128 nan 4.420 nan 0.000 0.282 49 P C 0.769 178.185 177.300 0.193 0.000 1.274 49 P CA -0.165 63.019 63.100 0.139 0.000 0.770 49 P CB 1.093 32.829 31.700 0.061 0.000 0.867 50 I N 2.592 123.202 120.570 0.067 0.000 2.614 50 I HA -0.269 3.901 4.170 -0.001 0.000 0.258 50 I C 1.467 177.511 176.117 -0.122 0.000 1.189 50 I CA 1.310 62.451 61.300 -0.266 0.000 1.462 50 I CB 0.120 37.886 38.000 -0.391 0.000 1.092 50 I HN 0.340 nan 8.210 nan 0.000 0.442 51 Q N 0.503 120.279 119.800 -0.039 0.000 2.364 51 Q HA -0.128 4.211 4.340 -0.001 0.000 0.209 51 Q C 0.299 176.304 176.000 0.007 0.000 0.977 51 Q CA 0.864 56.656 55.803 -0.019 0.000 0.885 51 Q CB -0.040 28.686 28.738 -0.019 0.000 0.941 51 Q HN 0.383 nan 8.270 nan 0.000 0.464 52 E N -0.390 119.830 120.200 0.033 0.000 2.167 52 E HA 0.110 4.460 4.350 -0.001 0.000 0.247 52 E C 0.189 176.842 176.600 0.089 0.000 0.961 52 E CA -0.130 56.305 56.400 0.059 0.000 0.797 52 E CB 0.761 30.503 29.700 0.070 0.000 1.182 52 E HN 0.224 nan 8.360 nan 0.000 0.437 53 S N 1.952 117.685 115.700 0.055 0.000 2.395 53 S HA -0.124 4.346 4.470 -0.001 0.000 0.225 53 S C 1.265 175.940 174.600 0.124 0.000 1.027 53 S CA 0.726 58.952 58.200 0.042 0.000 0.965 53 S CB 0.110 63.307 63.200 -0.005 0.000 0.812 53 S HN 0.287 nan 8.310 nan 0.000 0.482 54 D N 1.644 122.109 120.400 0.107 0.000 2.117 54 D HA 0.018 4.657 4.640 -0.001 0.000 0.198 54 D C 1.871 178.261 176.300 0.151 0.000 0.982 54 D CA 0.606 54.676 54.000 0.116 0.000 0.828 54 D CB -0.347 40.501 40.800 0.081 0.000 0.967 54 D HN 0.254 nan 8.370 nan 0.000 0.464 55 L N 0.111 121.428 121.223 0.158 0.000 2.083 55 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 55 L C 2.202 179.226 176.870 0.257 0.000 1.083 55 L CA 1.284 56.229 54.840 0.175 0.000 0.752 55 L CB -1.374 40.775 42.059 0.150 0.000 0.899 55 L HN 0.185 nan 8.230 nan 0.000 0.433 56 Y N -0.352 120.034 120.300 0.143 0.000 2.163 56 Y HA -0.210 4.339 4.550 -0.001 0.000 0.288 56 Y C 2.446 178.454 175.900 0.181 0.000 1.136 56 Y CA 1.422 59.633 58.100 0.184 0.000 1.147 56 Y CB -0.037 38.520 38.460 0.161 0.000 0.987 56 Y HN 0.061 nan 8.280 nan 0.000 0.509 57 L N 0.178 121.646 121.223 0.407 0.000 2.093 57 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 57 L C 2.299 179.239 176.870 0.115 0.000 1.085 57 L CA 1.591 56.563 54.840 0.221 0.000 0.755 57 L CB -0.459 41.716 42.059 0.192 0.000 0.904 57 L HN 0.231 nan 8.230 nan 0.000 0.435 58 E N 0.122 120.401 120.200 0.132 0.000 2.204 58 E HA -0.084 4.265 4.350 -0.001 0.000 0.195 58 E C 1.064 177.727 176.600 0.105 0.000 0.990 58 E CA 0.662 57.123 56.400 0.101 0.000 0.821 58 E CB 0.068 29.829 29.700 0.102 0.000 0.750 58 E HN 0.506 nan 8.360 nan 0.000 0.477 63 E N -0.345 119.869 120.200 0.024 0.000 2.372 63 E HA 0.218 4.568 4.350 -0.001 0.000 0.201 63 E C 0.253 176.757 176.600 -0.161 0.000 0.938 63 E CA 0.227 56.625 56.400 -0.003 0.000 0.944 63 E CB 0.800 30.607 29.700 0.179 0.000 0.937 63 E HN 0.120 nan 8.360 nan 0.000 0.495 64 N N 0.576 119.172 118.700 -0.174 0.000 2.827 64 N HA 0.074 4.814 4.740 -0.001 0.000 0.240 64 N C -0.273 175.146 175.510 -0.152 0.000 1.352 64 N CA 0.051 52.958 53.050 -0.239 0.000 0.760 64 N CB 0.764 38.981 38.487 -0.451 0.000 1.426 64 N HN -0.139 nan 8.380 nan 0.000 0.561 65 K N 0.641 120.977 120.400 -0.108 0.000 2.097 65 K HA -0.072 4.248 4.320 -0.001 0.000 0.206 65 K C 1.340 177.900 176.600 -0.066 0.000 1.049 65 K CA 0.899 57.143 56.287 -0.071 0.000 0.933 65 K CB 0.335 32.803 32.500 -0.053 0.000 0.717 65 K HN 0.483 nan 8.250 nan 0.000 0.442 66 E N 1.104 121.257 120.200 -0.079 0.000 2.097 66 E HA -0.206 4.144 4.350 -0.001 0.000 0.196 66 E C 1.971 178.536 176.600 -0.058 0.000 1.000 66 E CA 1.087 57.447 56.400 -0.066 0.000 0.804 66 E CB 0.016 29.669 29.700 -0.078 0.000 0.740 66 E HN 0.293 nan 8.360 nan 0.000 0.454 67 L N 0.165 121.342 121.223 -0.076 0.000 2.109 67 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 67 L C 2.490 179.344 176.870 -0.027 0.000 1.086 67 L CA 0.490 55.300 54.840 -0.049 0.000 0.760 67 L CB -0.121 41.906 42.059 -0.053 0.000 0.910 67 L HN 0.082 nan 8.230 nan 0.000 0.437 68 V N 0.265 120.156 119.914 -0.037 0.000 2.295 68 V HA -0.309 3.811 4.120 -0.001 0.000 0.246 68 V C 2.385 178.479 176.094 -0.000 0.000 1.049 68 V CA 1.639 63.933 62.300 -0.011 0.000 1.024 68 V CB -0.366 31.447 31.823 -0.016 0.000 0.648 68 V HN 0.351 nan 8.190 nan 0.000 0.447 69 L N -0.379 120.837 121.223 -0.011 0.000 2.046 69 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 69 L C 2.704 179.570 176.870 -0.005 0.000 1.077 69 L CA 1.904 56.740 54.840 -0.007 0.000 0.747 69 L CB -0.632 41.419 42.059 -0.014 0.000 0.896 69 L HN 0.260 nan 8.230 nan 0.000 0.432 70 R N 0.919 121.413 120.500 -0.010 0.000 2.083 70 R HA -0.177 4.163 4.340 -0.001 0.000 0.237 70 R C 2.192 178.492 176.300 -0.001 0.000 1.137 70 R CA 1.713 57.809 56.100 -0.008 0.000 0.951 70 R CB -0.482 29.811 30.300 -0.012 0.000 0.851 70 R HN 0.221 nan 8.270 nan 0.000 0.434 71 I N 0.532 121.107 120.570 0.008 0.000 2.163 71 I HA -0.333 3.836 4.170 -0.001 0.000 0.243 71 I C 2.110 178.234 176.117 0.013 0.000 1.085 71 I CA 1.422 62.731 61.300 0.016 0.000 1.347 71 I CB -0.328 37.699 38.000 0.046 0.000 1.044 71 I HN 0.217 nan 8.210 nan 0.000 0.408 72 L N -0.341 120.892 121.223 0.016 0.000 2.046 72 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 72 L C 2.616 179.491 176.870 0.009 0.000 1.077 72 L CA 1.560 56.409 54.840 0.015 0.000 0.747 72 L CB -1.175 40.894 42.059 0.016 0.000 0.896 72 L HN 0.259 nan 8.230 nan 0.000 0.432 73 T N -0.356 114.201 114.554 0.004 0.000 2.701 73 T HA -0.125 4.225 4.350 -0.001 0.000 0.263 73 T C 2.007 176.707 174.700 0.000 0.000 1.040 73 T CA 1.327 63.428 62.100 0.002 0.000 1.147 73 T CB -0.106 68.761 68.868 -0.001 0.000 0.865 73 T HN 0.049 nan 8.240 nan 0.000 0.426 74 V N 2.701 122.613 119.914 -0.004 0.000 2.427 74 V HA -0.115 4.004 4.120 -0.001 0.000 0.248 74 V C 2.705 178.792 176.094 -0.011 0.000 1.051 74 V CA 1.586 63.880 62.300 -0.010 0.000 1.048 74 V CB -0.685 31.128 31.823 -0.017 0.000 0.666 74 V HN 0.478 nan 8.190 nan 0.000 0.456 75 R N 0.932 121.427 120.500 -0.009 0.000 2.115 75 R HA -0.180 4.159 4.340 -0.001 0.000 0.230 75 R C 1.996 178.298 176.300 0.004 0.000 1.111 75 R CA 2.082 58.177 56.100 -0.009 0.000 0.976 75 R CB -0.383 29.913 30.300 -0.007 0.000 0.870 75 R HN 0.612 nan 8.270 nan 0.000 0.445 76 E N 0.376 120.580 120.200 0.007 0.000 2.208 76 E HA -0.110 4.240 4.350 -0.001 0.000 0.193 76 E C 1.252 177.859 176.600 0.012 0.000 0.988 76 E CA 0.828 57.234 56.400 0.011 0.000 0.828 76 E CB 0.142 29.848 29.700 0.010 0.000 0.763 76 E HN 0.399 nan 8.360 nan 0.000 0.478 77 N N 0.394 119.099 118.700 0.009 0.000 2.207 77 N HA -0.112 4.628 4.740 -0.001 0.000 0.182 77 N C 1.708 177.231 175.510 0.021 0.000 1.020 77 N CA 0.520 53.578 53.050 0.013 0.000 0.858 77 N CB -0.259 38.233 38.487 0.008 0.000 0.991 77 N HN 0.125 nan 8.380 nan 0.000 0.427 78 L N 1.585 122.818 121.223 0.016 0.000 2.013 78 L HA -0.143 4.197 4.340 -0.001 0.000 0.212 78 L C 2.317 179.211 176.870 0.041 0.000 1.073 78 L CA 1.498 56.352 54.840 0.024 0.000 0.753 78 L CB -1.383 40.679 42.059 0.004 0.000 0.890 78 L HN 0.120 nan 8.230 nan 0.000 0.432 79 A N -1.225 121.615 122.820 0.033 0.000 1.877 79 A HA -0.244 4.075 4.320 -0.001 0.000 0.216 79 A C 2.305 179.910 177.584 0.035 0.000 1.186 79 A CA 1.754 53.815 52.037 0.039 0.000 0.620 79 A CB -0.612 18.406 19.000 0.029 0.000 0.822 79 A HN 0.458 nan 8.150 nan 0.000 0.443 80 E N -0.912 119.304 120.200 0.026 0.000 2.268 80 E HA -0.056 4.294 4.350 -0.001 0.000 0.195 80 E C 1.870 178.491 176.600 0.035 0.000 0.995 80 E CA 0.732 57.142 56.400 0.016 0.000 0.836 80 E CB -0.226 29.481 29.700 0.011 0.000 0.763 80 E HN 0.602 nan 8.360 nan 0.000 0.491 81 G N -0.757 108.084 108.800 0.067 0.000 2.494 81 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.216 81 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.216 81 G C 1.406 176.435 174.900 0.215 0.000 1.140 81 G CA 0.365 45.540 45.100 0.124 0.000 0.801 81 G HN 0.173 nan 8.290 nan 0.000 0.536 82 V N -0.159 119.854 119.914 0.164 0.000 3.219 82 V HA 0.218 4.337 4.120 -0.001 0.000 0.240 82 V C 2.588 178.793 176.094 0.185 0.000 1.222 82 V CA 0.148 62.581 62.300 0.222 0.000 1.181 82 V CB 0.112 32.022 31.823 0.145 0.000 0.941 82 V HN 0.234 nan 8.190 nan 0.000 0.471 83 L N 0.955 122.225 121.223 0.078 0.000 2.012 83 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 83 L C 3.038 179.884 176.870 -0.040 0.000 1.073 83 L CA 2.451 57.308 54.840 0.029 0.000 0.748 83 L CB -0.946 41.118 42.059 0.009 0.000 0.891 83 L HN 0.553 nan 8.230 nan 0.000 0.431 84 E N 0.300 120.391 120.200 -0.181 0.000 2.130 84 E HA -0.283 4.067 4.350 -0.001 0.000 0.196 84 E C 1.752 178.162 176.600 -0.318 0.000 0.998 84 E CA 2.137 58.332 56.400 -0.342 0.000 0.806 84 E CB -1.234 28.106 29.700 -0.599 0.000 0.738 84 E HN 0.599 nan 8.360 nan 0.000 0.459 85 F N -0.151 119.807 119.950 0.013 0.000 2.615 85 F HA 0.218 4.745 4.527 -0.001 0.000 0.297 85 F C 2.238 178.044 175.800 0.012 0.000 1.124 85 F CA 0.302 58.309 58.000 0.012 0.000 1.451 85 F CB 0.103 39.110 39.000 0.012 0.000 1.103 85 F HN 0.074 nan 8.300 nan 0.000 0.569 86 L N 0.221 121.540 121.223 0.160 0.000 2.093 86 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 86 L C -0.257 176.653 176.870 0.067 0.000 1.085 86 L CA 1.157 56.060 54.840 0.106 0.000 0.755 86 L CB -1.826 40.280 42.059 0.078 0.000 0.904 86 L HN 0.100 nan 8.230 nan 0.000 0.435 87 P HA -0.113 nan 4.420 nan 0.000 0.214 87 P C 0.831 178.154 177.300 0.038 0.000 1.163 87 P CA 1.678 64.797 63.100 0.032 0.000 0.883 87 P CB -0.136 31.575 31.700 0.019 0.000 0.788 91 L N 1.449 122.674 121.223 0.004 0.000 2.109 91 L HA 0.048 4.388 4.340 -0.001 0.000 0.207 91 L C 2.478 179.347 176.870 -0.002 0.000 1.086 91 L CA 2.952 57.793 54.840 0.001 0.000 0.760 91 L CB -0.249 41.815 42.059 0.008 0.000 0.910 91 L HN 0.514 nan 8.230 nan 0.000 0.437 92 S N -1.625 114.076 115.700 0.002 0.000 2.395 92 S HA -0.194 4.276 4.470 -0.001 0.000 0.225 92 S C 1.924 176.516 174.600 -0.013 0.000 1.027 92 S CA 0.953 59.151 58.200 -0.002 0.000 0.965 92 S CB -0.433 62.770 63.200 0.004 0.000 0.812 92 S HN 0.625 nan 8.310 nan 0.000 0.482 93 Q N 0.309 120.101 119.800 -0.013 0.000 2.124 93 Q HA 0.033 4.373 4.340 -0.001 0.000 0.202 93 Q C 2.123 178.103 176.000 -0.034 0.000 0.977 93 Q CA 1.783 57.572 55.803 -0.023 0.000 0.850 93 Q CB -0.282 28.446 28.738 -0.018 0.000 0.901 93 Q HN 0.641 nan 8.270 nan 0.000 0.429 94 I N 0.240 120.793 120.570 -0.027 0.000 2.353 94 I HA -0.239 3.931 4.170 -0.001 0.000 0.248 94 I C 2.005 178.101 176.117 -0.035 0.000 1.119 94 I CA 0.934 62.215 61.300 -0.030 0.000 1.417 94 I CB -0.046 37.941 38.000 -0.023 0.000 1.078 94 I HN 0.121 nan 8.210 nan 0.000 0.421 95 K N 0.352 120.735 120.400 -0.028 0.000 2.057 95 K HA -0.241 4.079 4.320 -0.001 0.000 0.206 95 K C 2.087 178.660 176.600 -0.043 0.000 1.050 95 K CA 1.330 57.601 56.287 -0.027 0.000 0.935 95 K CB -0.204 32.287 32.500 -0.016 0.000 0.715 95 K HN 0.370 nan 8.250 nan 0.000 0.439 96 Q N 0.847 120.617 119.800 -0.050 0.000 2.020 96 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 96 Q C 2.245 178.175 176.000 -0.117 0.000 0.982 96 Q CA 1.926 57.690 55.803 -0.066 0.000 0.838 96 Q CB -0.179 28.525 28.738 -0.056 0.000 0.899 96 Q HN 0.111 nan 8.270 nan 0.000 0.423 97 S N 0.423 116.037 115.700 -0.142 0.000 2.365 97 S HA -0.199 4.271 4.470 -0.001 0.000 0.225 97 S C 1.687 176.100 174.600 -0.311 0.000 1.039 97 S CA 1.675 59.711 58.200 -0.274 0.000 1.033 97 S CB -0.390 62.693 63.200 -0.194 0.000 0.887 97 S HN 0.486 nan 8.310 nan 0.000 0.447 98 N N 1.068 119.690 118.700 -0.131 0.000 2.043 98 N HA -0.054 4.686 4.740 -0.001 0.000 0.193 98 N C 1.892 177.371 175.510 -0.052 0.000 1.037 98 N CA 1.430 54.449 53.050 -0.052 0.000 0.851 98 N CB -1.360 37.117 38.487 -0.017 0.000 1.027 98 N HN 0.489 nan 8.380 nan 0.000 0.422 99 G N 1.530 110.294 108.800 -0.061 0.000 2.553 99 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.218 99 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.218 99 G C 1.541 176.413 174.900 -0.047 0.000 1.195 99 G CA 1.060 46.135 45.100 -0.043 0.000 0.779 99 G HN 0.290 nan 8.290 nan 0.000 0.577 100 N N 0.443 119.081 118.700 -0.105 0.000 2.043 100 N HA -0.109 4.631 4.740 -0.001 0.000 0.193 100 N C 1.943 177.454 175.510 0.002 0.000 1.037 100 N CA 1.436 54.433 53.050 -0.088 0.000 0.851 100 N CB -0.679 37.706 38.487 -0.170 0.000 1.027 100 N HN 0.374 nan 8.380 nan 0.000 0.422 101 H N 0.659 119.726 119.070 -0.006 0.000 2.357 101 H HA 0.080 4.635 4.556 -0.001 0.000 0.301 101 H C 2.159 177.484 175.328 -0.005 0.000 1.082 101 H CA 0.894 56.938 56.048 -0.006 0.000 1.342 101 H CB -0.174 29.583 29.762 -0.008 0.000 1.389 101 H HN 0.205 nan 8.280 nan 0.000 0.511 102 R N 0.285 120.853 120.500 0.113 0.000 2.096 102 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 102 R C 2.529 178.854 176.300 0.043 0.000 1.127 102 R CA 1.070 57.206 56.100 0.060 0.000 0.968 102 R CB 0.006 30.327 30.300 0.035 0.000 0.861 102 R HN 0.184 nan 8.270 nan 0.000 0.440 103 R N -0.378 120.143 120.500 0.036 0.000 2.066 103 R HA -0.091 4.249 4.340 -0.001 0.000 0.232 103 R C 2.429 178.747 176.300 0.030 0.000 1.131 103 R CA 1.730 57.844 56.100 0.024 0.000 0.955 103 R CB -0.249 30.059 30.300 0.013 0.000 0.851 103 R HN 0.093 nan 8.270 nan 0.000 0.432 104 S N 0.248 115.976 115.700 0.047 0.000 2.399 104 S HA -0.113 4.357 4.470 -0.001 0.000 0.231 104 S C 1.859 176.478 174.600 0.031 0.000 1.022 104 S CA 1.014 59.240 58.200 0.044 0.000 0.983 104 S CB -0.111 63.131 63.200 0.070 0.000 0.803 104 S HN 0.399 nan 8.310 nan 0.000 0.480 105 L N 0.418 121.661 121.223 0.034 0.000 2.131 105 L HA 0.189 4.529 4.340 -0.001 0.000 0.206 105 L C 2.215 179.093 176.870 0.013 0.000 1.087 105 L CA 0.901 55.752 54.840 0.018 0.000 0.767 105 L CB -0.165 41.907 42.059 0.020 0.000 0.917 105 L HN 0.352 nan 8.230 nan 0.000 0.441 106 L N -0.727 120.505 121.223 0.016 0.000 2.109 106 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 106 L C 2.436 179.311 176.870 0.009 0.000 1.086 106 L CA 0.587 55.434 54.840 0.011 0.000 0.760 106 L CB -0.431 41.635 42.059 0.012 0.000 0.910 106 L HN 0.201 nan 8.230 nan 0.000 0.437 107 E N 0.575 120.781 120.200 0.010 0.000 2.160 107 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 107 E C 2.397 179.001 176.600 0.006 0.000 0.991 107 E CA 1.529 57.934 56.400 0.008 0.000 0.810 107 E CB -0.268 29.437 29.700 0.010 0.000 0.742 107 E HN 0.413 nan 8.360 nan 0.000 0.466 108 R N 0.106 120.610 120.500 0.006 0.000 2.317 108 R HA 0.273 4.613 4.340 -0.001 0.000 0.208 108 R C 1.228 177.529 176.300 0.001 0.000 0.914 108 R CA 0.203 56.305 56.100 0.003 0.000 1.060 108 R CB -0.914 29.387 30.300 0.002 0.000 1.015 108 R HN 0.096 nan 8.270 nan 0.000 0.498 109 L N 0.000 121.224 121.223 0.002 0.000 2.949 109 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 109 L CA 0.000 54.841 54.840 0.001 0.000 0.813 109 L CB 0.000 42.060 42.059 0.002 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502