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 2z45_1_B DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSYLTYQA VRLISQQLSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAMML ENKELVLRIL TVRENLAEGV LEFLPEMVLS QIKQSNGNHR DATA SEQUENCE RSLLERLT 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.799 175.800 -0.001 0.000 0.967 3 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 3 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 4 K N 1.419 121.914 120.400 0.159 0.000 2.002 4 K HA -0.162 4.158 4.320 0.000 0.000 0.209 4 K C 2.100 178.740 176.600 0.067 0.000 1.048 4 K CA 1.906 58.252 56.287 0.098 0.000 0.930 4 K CB -0.008 32.531 32.500 0.064 0.000 0.714 4 K HN 0.128 nan 8.250 nan 0.000 0.438 5 K N 0.397 120.826 120.400 0.047 0.000 2.032 5 K HA -0.143 4.178 4.320 0.000 0.000 0.209 5 K C 1.918 178.543 176.600 0.041 0.000 1.048 5 K CA 1.571 57.878 56.287 0.034 0.000 0.927 5 K CB -0.032 32.479 32.500 0.018 0.000 0.712 5 K HN 0.004 nan 8.250 nan 0.000 0.441 6 V N 1.377 121.325 119.914 0.057 0.000 2.261 6 V HA -0.281 3.839 4.120 0.000 0.000 0.246 6 V C 2.490 178.618 176.094 0.056 0.000 1.047 6 V CA 2.034 64.370 62.300 0.061 0.000 1.015 6 V CB -0.905 30.972 31.823 0.090 0.000 0.642 6 V HN 0.506 nan 8.190 nan 0.000 0.446 7 A N -0.070 122.792 122.820 0.071 0.000 1.884 7 A HA -0.350 3.971 4.320 0.000 0.000 0.219 7 A C 2.369 179.973 177.584 0.034 0.000 1.197 7 A CA 2.642 54.707 52.037 0.047 0.000 0.637 7 A CB -0.623 18.407 19.000 0.050 0.000 0.827 7 A HN 0.555 nan 8.150 nan 0.000 0.450 8 K N -0.324 120.097 120.400 0.036 0.000 2.026 8 K HA -0.200 4.120 4.320 0.000 0.000 0.208 8 K C 1.946 178.561 176.600 0.026 0.000 1.048 8 K CA 1.757 58.061 56.287 0.029 0.000 0.929 8 K CB -0.260 32.257 32.500 0.028 0.000 0.713 8 K HN 0.642 nan 8.250 nan 0.000 0.439 9 E N -0.302 119.914 120.200 0.025 0.000 2.110 9 E HA -0.140 4.210 4.350 0.000 0.000 0.193 9 E C 1.918 178.530 176.600 0.019 0.000 0.988 9 E CA 1.714 58.127 56.400 0.021 0.000 0.804 9 E CB -0.031 29.680 29.700 0.018 0.000 0.745 9 E HN 0.410 nan 8.360 nan 0.000 0.458 10 T N 0.869 115.434 114.554 0.019 0.000 2.777 10 T HA -0.100 4.250 4.350 0.000 0.000 0.266 10 T C 2.038 176.749 174.700 0.018 0.000 1.040 10 T CA 1.108 63.216 62.100 0.013 0.000 1.141 10 T CB -0.169 68.704 68.868 0.010 0.000 0.868 10 T HN 0.234 nan 8.240 nan 0.000 0.444 11 A N 1.170 124.003 122.820 0.022 0.000 1.902 11 A HA -0.001 4.319 4.320 0.000 0.000 0.217 11 A C 2.281 179.885 177.584 0.034 0.000 1.181 11 A CA 1.121 53.174 52.037 0.027 0.000 0.623 11 A CB -0.794 18.221 19.000 0.024 0.000 0.818 11 A HN 0.506 nan 8.150 nan 0.000 0.443 12 I N -0.430 120.159 120.570 0.032 0.000 2.179 12 I HA -0.236 3.934 4.170 0.000 0.000 0.242 12 I C 2.593 178.736 176.117 0.043 0.000 1.088 12 I CA 1.797 63.118 61.300 0.036 0.000 1.357 12 I CB -0.569 37.449 38.000 0.030 0.000 1.051 12 I HN 0.261 nan 8.210 nan 0.000 0.409 13 T N 1.006 115.582 114.554 0.037 0.000 2.746 13 T HA -0.172 4.178 4.350 0.000 0.000 0.267 13 T C 1.848 176.596 174.700 0.079 0.000 1.039 13 T CA 1.182 63.308 62.100 0.043 0.000 1.142 13 T CB -0.304 68.572 68.868 0.014 0.000 0.866 13 T HN 0.123 nan 8.240 nan 0.000 0.444 14 L N 1.170 122.435 121.223 0.070 0.000 2.093 14 L HA -0.027 4.313 4.340 0.000 0.000 0.208 14 L C 2.622 179.569 176.870 0.129 0.000 1.085 14 L CA 1.696 56.600 54.840 0.106 0.000 0.755 14 L CB -0.803 41.296 42.059 0.067 0.000 0.904 14 L HN 0.271 nan 8.230 nan 0.000 0.435 15 Q N -1.581 118.271 119.800 0.088 0.000 2.096 15 Q HA -0.239 4.102 4.340 0.000 0.000 0.204 15 Q C 2.356 178.405 176.000 0.082 0.000 0.982 15 Q CA 2.104 57.952 55.803 0.075 0.000 0.850 15 Q CB -0.166 28.605 28.738 0.055 0.000 0.901 15 Q HN 0.542 nan 8.270 nan 0.000 0.422 16 S N -0.847 114.906 115.700 0.088 0.000 2.368 16 S HA -0.186 4.285 4.470 0.000 0.000 0.224 16 S C 1.768 176.438 174.600 0.117 0.000 1.029 16 S CA 1.072 59.320 58.200 0.080 0.000 0.988 16 S CB -0.501 62.738 63.200 0.065 0.000 0.838 16 S HN 0.638 nan 8.310 nan 0.000 0.462 17 Y N 1.684 122.012 120.300 0.046 0.000 2.224 17 Y HA 0.034 4.585 4.550 0.000 0.000 0.289 17 Y C 1.896 177.882 175.900 0.144 0.000 1.146 17 Y CA 1.555 59.714 58.100 0.099 0.000 1.182 17 Y CB -0.259 38.242 38.460 0.068 0.000 0.983 17 Y HN 0.255 nan 8.280 nan 0.000 0.524 18 L N -1.273 120.020 121.223 0.116 0.000 2.217 18 L HA -0.175 4.165 4.340 0.000 0.000 0.211 18 L C 2.218 179.064 176.870 -0.040 0.000 1.107 18 L CA 1.448 56.301 54.840 0.021 0.000 0.783 18 L CB -0.662 41.440 42.059 0.073 0.000 0.919 18 L HN 0.162 nan 8.230 nan 0.000 0.442 19 T N -1.052 113.496 114.554 -0.010 0.000 2.746 19 T HA -0.262 4.088 4.350 0.000 0.000 0.267 19 T C 1.672 176.318 174.700 -0.089 0.000 1.039 19 T CA 1.602 63.682 62.100 -0.032 0.000 1.142 19 T CB -0.386 68.478 68.868 -0.006 0.000 0.866 19 T HN 0.362 nan 8.240 nan 0.000 0.444 20 Y N 2.138 122.294 120.300 -0.241 0.000 2.145 20 Y HA -0.170 4.381 4.550 0.000 0.000 0.286 20 Y C 2.550 178.274 175.900 -0.294 0.000 1.145 20 Y CA 1.297 59.215 58.100 -0.303 0.000 1.148 20 Y CB -0.509 37.744 38.460 -0.344 0.000 0.981 20 Y HN 0.040 nan 8.280 nan 0.000 0.507 21 Q N 0.546 119.979 119.800 -0.611 0.000 2.096 21 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 21 Q C 2.578 178.368 176.000 -0.351 0.000 0.982 21 Q CA 1.552 57.007 55.803 -0.580 0.000 0.850 21 Q CB -0.870 27.648 28.738 -0.365 0.000 0.901 21 Q HN 0.667 nan 8.270 nan 0.000 0.422 22 A N 0.400 123.085 122.820 -0.224 0.000 1.883 22 A HA -0.148 4.172 4.320 0.000 0.000 0.217 22 A C 2.460 179.964 177.584 -0.133 0.000 1.186 22 A CA 1.728 53.685 52.037 -0.134 0.000 0.624 22 A CB -0.769 18.188 19.000 -0.072 0.000 0.822 22 A HN 0.217 nan 8.150 nan 0.000 0.444 23 V N 0.199 120.020 119.914 -0.156 0.000 2.343 23 V HA -0.263 3.857 4.120 0.000 0.000 0.247 23 V C 2.702 178.709 176.094 -0.144 0.000 1.051 23 V CA 2.108 64.346 62.300 -0.103 0.000 1.036 23 V CB -0.835 30.943 31.823 -0.076 0.000 0.654 23 V HN 0.480 nan 8.190 nan 0.000 0.451 24 R N -0.691 119.633 120.500 -0.294 0.000 2.083 24 R HA -0.160 4.180 4.340 0.000 0.000 0.237 24 R C 2.242 178.446 176.300 -0.161 0.000 1.137 24 R CA 1.473 57.411 56.100 -0.269 0.000 0.951 24 R CB -0.771 29.257 30.300 -0.454 0.000 0.851 24 R HN 0.344 nan 8.270 nan 0.000 0.434 25 L N 0.878 122.006 121.223 -0.158 0.000 2.017 25 L HA -0.146 4.195 4.340 0.000 0.000 0.208 25 L C 2.329 179.163 176.870 -0.061 0.000 1.073 25 L CA 1.552 56.333 54.840 -0.098 0.000 0.745 25 L CB -0.435 41.569 42.059 -0.091 0.000 0.894 25 L HN 0.115 nan 8.230 nan 0.000 0.432 26 I N -1.857 118.681 120.570 -0.054 0.000 2.226 26 I HA -0.337 3.833 4.170 0.000 0.000 0.245 26 I C 2.679 178.792 176.117 -0.007 0.000 1.100 26 I CA 1.456 62.743 61.300 -0.022 0.000 1.374 26 I CB -0.441 37.554 38.000 -0.008 0.000 1.057 26 I HN 0.277 nan 8.210 nan 0.000 0.413 27 S N 0.188 115.880 115.700 -0.012 0.000 2.359 27 S HA -0.308 4.163 4.470 0.000 0.000 0.224 27 S C 2.101 176.701 174.600 0.000 0.000 1.035 27 S CA 1.901 60.105 58.200 0.006 0.000 1.018 27 S CB -0.295 62.904 63.200 -0.001 0.000 0.876 27 S HN 0.479 nan 8.310 nan 0.000 0.448 28 Q N 0.042 119.831 119.800 -0.019 0.000 2.061 28 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 28 Q C 2.325 178.320 176.000 -0.008 0.000 0.984 28 Q CA 1.893 57.686 55.803 -0.016 0.000 0.846 28 Q CB -0.224 28.496 28.738 -0.030 0.000 0.902 28 Q HN 0.690 nan 8.270 nan 0.000 0.421 29 Q N -0.007 119.787 119.800 -0.011 0.000 2.050 29 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 29 Q C 2.271 178.272 176.000 0.003 0.000 0.980 29 Q CA 1.476 57.276 55.803 -0.006 0.000 0.840 29 Q CB -0.081 28.651 28.738 -0.010 0.000 0.898 29 Q HN 0.415 nan 8.270 nan 0.000 0.424 30 L N 0.171 121.401 121.223 0.011 0.000 2.083 30 L HA -0.194 4.146 4.340 0.000 0.000 0.209 30 L C 2.378 179.262 176.870 0.024 0.000 1.083 30 L CA 0.828 55.682 54.840 0.023 0.000 0.752 30 L CB -0.389 41.697 42.059 0.044 0.000 0.899 30 L HN 0.143 nan 8.230 nan 0.000 0.433 31 S N -0.469 115.243 115.700 0.021 0.000 2.419 31 S HA -0.199 4.271 4.470 0.000 0.000 0.235 31 S C 1.814 176.422 174.600 0.013 0.000 1.019 31 S CA 1.336 59.547 58.200 0.019 0.000 0.982 31 S CB -0.139 63.070 63.200 0.015 0.000 0.789 31 S HN 0.489 nan 8.310 nan 0.000 0.490 32 E N 0.037 120.242 120.200 0.008 0.000 2.102 32 E HA -0.032 4.318 4.350 0.000 0.000 0.190 32 E C 2.173 178.776 176.600 0.005 0.000 0.971 32 E CA 1.403 57.806 56.400 0.005 0.000 0.821 32 E CB 0.105 29.805 29.700 0.001 0.000 0.777 32 E HN 0.659 nan 8.360 nan 0.000 0.460 33 T N -2.547 112.010 114.554 0.005 0.000 2.971 33 T HA 0.127 4.478 4.350 0.000 0.000 0.252 33 T C 0.741 175.443 174.700 0.003 0.000 1.022 33 T CA -0.213 61.889 62.100 0.002 0.000 0.980 33 T CB 0.371 69.238 68.868 -0.001 0.000 1.044 33 T HN -0.138 nan 8.240 nan 0.000 0.501 34 N N 1.561 120.266 118.700 0.009 0.000 2.639 34 N HA 0.285 5.025 4.740 0.000 0.000 0.265 34 N C -2.382 173.143 175.510 0.026 0.000 1.689 34 N CA -1.663 51.394 53.050 0.012 0.000 0.813 34 N CB 1.380 39.870 38.487 0.006 0.000 1.353 34 N HN 0.026 nan 8.380 nan 0.000 0.510 35 P HA -0.082 nan 4.420 nan 0.000 0.216 35 P C 1.475 178.807 177.300 0.054 0.000 1.153 35 P CA 1.231 64.353 63.100 0.036 0.000 0.858 35 P CB 0.036 31.752 31.700 0.027 0.000 0.789 36 G N 0.153 108.983 108.800 0.050 0.000 2.475 36 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 36 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 36 G C 1.653 176.622 174.900 0.115 0.000 1.125 36 G CA 0.622 45.763 45.100 0.069 0.000 0.755 36 G HN 0.257 nan 8.290 nan 0.000 0.565 37 Q N 0.029 119.890 119.800 0.101 0.000 2.331 37 Q HA 0.233 4.573 4.340 0.000 0.000 0.203 37 Q C 2.838 178.971 176.000 0.222 0.000 0.944 37 Q CA 0.843 56.746 55.803 0.166 0.000 0.892 37 Q CB -0.171 28.610 28.738 0.071 0.000 0.983 37 Q HN 0.464 nan 8.270 nan 0.000 0.482 38 A N 1.031 123.933 122.820 0.137 0.000 1.902 38 A HA -0.142 4.178 4.320 0.000 0.000 0.217 38 A C 2.135 179.789 177.584 0.118 0.000 1.181 38 A CA 1.000 53.104 52.037 0.112 0.000 0.623 38 A CB -0.582 18.459 19.000 0.067 0.000 0.818 38 A HN 0.289 nan 8.150 nan 0.000 0.443 39 I N -2.440 118.203 120.570 0.121 0.000 2.179 39 I HA -0.285 3.885 4.170 0.000 0.000 0.242 39 I C 2.421 178.622 176.117 0.139 0.000 1.088 39 I CA 1.772 63.138 61.300 0.109 0.000 1.357 39 I CB -0.416 37.644 38.000 0.101 0.000 1.051 39 I HN 0.710 nan 8.210 nan 0.000 0.409 40 W N 1.575 122.903 121.300 0.047 0.000 2.318 40 W HA -0.282 4.379 4.660 0.000 0.000 0.313 40 W C 2.303 178.886 176.519 0.106 0.000 1.221 40 W CA 1.543 58.927 57.345 0.065 0.000 1.266 40 W CB -0.364 29.120 29.460 0.040 0.000 1.150 40 W HN 0.090 nan 8.180 nan 0.000 0.496 41 L N 1.377 122.649 121.223 0.081 0.000 2.083 41 L HA 0.048 4.388 4.340 0.000 0.000 0.209 41 L C 2.395 179.215 176.870 -0.083 0.000 1.083 41 L CA 2.609 57.387 54.840 -0.103 0.000 0.752 41 L CB -1.456 40.672 42.059 0.115 0.000 0.899 41 L HN 0.113 nan 8.230 nan 0.000 0.433 42 G N -1.107 107.677 108.800 -0.026 0.000 2.421 42 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 42 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 42 G C 1.422 176.286 174.900 -0.059 0.000 1.171 42 G CA 0.793 45.888 45.100 -0.009 0.000 0.775 42 G HN 0.535 nan 8.290 nan 0.000 0.543 43 E N -0.402 119.723 120.200 -0.124 0.000 2.077 43 E HA -0.111 4.240 4.350 0.000 0.000 0.193 43 E C 2.087 178.555 176.600 -0.220 0.000 0.989 43 E CA 0.800 57.108 56.400 -0.155 0.000 0.800 43 E CB -0.272 29.339 29.700 -0.148 0.000 0.746 43 E HN 0.453 nan 8.360 nan 0.000 0.452 44 F N 1.671 121.277 119.950 -0.574 0.000 2.126 44 F HA -0.235 4.292 4.527 0.000 0.000 0.299 44 F C 2.287 177.981 175.800 -0.177 0.000 1.096 44 F CA 1.542 59.225 58.000 -0.528 0.000 1.255 44 F CB -0.015 38.330 39.000 -1.092 0.000 0.997 44 F HN -0.142 nan 8.300 nan 0.000 0.479 45 S N -0.127 115.623 115.700 0.084 0.000 2.453 45 S HA -0.107 4.363 4.470 0.000 0.000 0.231 45 S C 1.749 176.378 174.600 0.049 0.000 1.005 45 S CA 0.668 58.997 58.200 0.214 0.000 0.949 45 S CB -0.166 63.198 63.200 0.274 0.000 0.774 45 S HN 0.239 nan 8.310 nan 0.000 0.510 46 K N 1.401 121.772 120.400 -0.048 0.000 2.167 46 K HA 0.180 4.500 4.320 0.000 0.000 0.203 46 K C 2.011 178.515 176.600 -0.160 0.000 1.052 46 K CA 0.576 56.817 56.287 -0.077 0.000 0.956 46 K CB -0.277 32.181 32.500 -0.071 0.000 0.735 46 K HN 0.079 nan 8.250 nan 0.000 0.451 47 R N 0.815 121.144 120.500 -0.285 0.000 2.100 47 R HA 0.004 4.344 4.340 0.000 0.000 0.220 47 R C -0.052 175.824 176.300 -0.708 0.000 1.091 47 R CA 0.949 56.745 56.100 -0.506 0.000 0.986 47 R CB 0.212 30.132 30.300 -0.633 0.000 0.888 47 R HN 0.315 nan 8.270 nan 0.000 0.444 48 H N 1.414 120.262 119.070 -0.369 0.000 2.792 48 H HA 0.312 4.868 4.556 0.001 0.000 0.298 48 H C -2.239 173.113 175.328 0.039 0.000 1.042 48 H CA -2.314 53.570 56.048 -0.274 0.000 1.300 48 H CB 1.650 31.018 29.762 -0.657 0.000 1.431 48 H HN 0.054 nan 8.280 nan 0.000 0.496 49 P HA -0.043 nan 4.420 nan 0.000 0.267 49 P C 1.176 178.595 177.300 0.197 0.000 1.205 49 P CA -0.202 62.974 63.100 0.127 0.000 0.765 49 P CB 1.272 32.999 31.700 0.044 0.000 0.828 50 I N 3.601 124.215 120.570 0.073 0.000 2.567 50 I HA -0.260 3.910 4.170 0.000 0.000 0.257 50 I C 1.952 178.015 176.117 -0.090 0.000 1.184 50 I CA 1.729 62.914 61.300 -0.192 0.000 1.451 50 I CB -0.446 37.390 38.000 -0.272 0.000 1.089 50 I HN 0.246 nan 8.210 nan 0.000 0.441 51 Q N 0.629 120.404 119.800 -0.041 0.000 2.226 51 Q HA -0.091 4.250 4.340 0.000 0.000 0.204 51 Q C 0.556 176.566 176.000 0.016 0.000 0.975 51 Q CA 1.059 56.845 55.803 -0.029 0.000 0.866 51 Q CB -0.162 28.556 28.738 -0.033 0.000 0.915 51 Q HN 0.550 nan 8.270 nan 0.000 0.440 52 E N -0.094 120.139 120.200 0.055 0.000 2.026 52 E HA 0.133 4.483 4.350 0.000 0.000 0.253 52 E C 0.185 176.862 176.600 0.129 0.000 1.056 52 E CA -0.211 56.239 56.400 0.083 0.000 0.927 52 E CB 0.728 30.482 29.700 0.089 0.000 1.172 52 E HN 0.067 nan 8.360 nan 0.000 0.445 53 S N 2.522 118.278 115.700 0.093 0.000 2.368 53 S HA -0.201 4.269 4.470 0.000 0.000 0.224 53 S C 1.613 176.308 174.600 0.158 0.000 1.029 53 S CA 1.768 60.030 58.200 0.104 0.000 0.988 53 S CB 0.085 63.320 63.200 0.058 0.000 0.838 53 S HN 0.518 nan 8.310 nan 0.000 0.462 54 D N 0.383 120.855 120.400 0.119 0.000 2.097 54 D HA -0.052 4.588 4.640 0.000 0.000 0.197 54 D C 1.906 178.285 176.300 0.131 0.000 0.984 54 D CA 0.780 54.847 54.000 0.112 0.000 0.826 54 D CB -0.298 40.549 40.800 0.078 0.000 0.973 54 D HN 0.237 nan 8.370 nan 0.000 0.460 55 L N 0.152 121.454 121.223 0.132 0.000 2.127 55 L HA -0.145 4.195 4.340 0.000 0.000 0.211 55 L C 2.064 179.028 176.870 0.157 0.000 1.089 55 L CA 1.409 56.325 54.840 0.126 0.000 0.757 55 L CB -1.397 40.734 42.059 0.121 0.000 0.899 55 L HN 0.255 nan 8.230 nan 0.000 0.434 56 Y N -0.284 120.078 120.300 0.103 0.000 2.114 56 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 56 Y C 2.429 178.438 175.900 0.180 0.000 1.143 56 Y CA 1.762 59.964 58.100 0.170 0.000 1.135 56 Y CB -0.115 38.452 38.460 0.178 0.000 0.980 56 Y HN 0.093 nan 8.280 nan 0.000 0.499 57 L N -0.271 121.134 121.223 0.304 0.000 2.093 57 L HA -0.173 4.167 4.340 0.000 0.000 0.208 57 L C 2.420 179.337 176.870 0.078 0.000 1.085 57 L CA 1.186 56.130 54.840 0.174 0.000 0.755 57 L CB -0.551 41.600 42.059 0.155 0.000 0.904 57 L HN 0.229 nan 8.230 nan 0.000 0.435 58 E N 0.479 120.726 120.200 0.078 0.000 2.072 58 E HA -0.188 4.162 4.350 0.000 0.000 0.191 58 E C 2.336 178.952 176.600 0.027 0.000 0.985 58 E CA 1.377 57.805 56.400 0.047 0.000 0.801 58 E CB -0.193 29.538 29.700 0.050 0.000 0.750 58 E HN 0.472 nan 8.360 nan 0.000 0.452 59 A N 1.304 124.127 122.820 0.004 0.000 1.877 59 A HA -0.144 4.176 4.320 0.000 0.000 0.216 59 A C 2.230 179.861 177.584 0.078 0.000 1.186 59 A CA 1.595 53.605 52.037 -0.046 0.000 0.620 59 A CB -0.519 18.206 19.000 -0.459 0.000 0.822 59 A HN 0.193 nan 8.150 nan 0.000 0.443 60 M N -1.251 118.371 119.600 0.037 0.000 2.229 60 M HA -0.077 4.403 4.480 0.000 0.000 0.264 60 M C 2.100 178.359 176.300 -0.068 0.000 1.063 60 M CA 1.350 56.546 55.300 -0.173 0.000 1.114 60 M CB -0.220 32.093 32.600 -0.478 0.000 1.387 60 M HN 0.461 nan 8.290 nan 0.000 0.420 61 M N -0.248 119.336 119.600 -0.026 0.000 2.267 61 M HA -0.244 4.237 4.480 0.000 0.000 0.263 61 M C 1.685 177.980 176.300 -0.007 0.000 1.063 61 M CA 1.421 56.712 55.300 -0.015 0.000 1.090 61 M CB -0.267 32.335 32.600 0.003 0.000 1.392 61 M HN 0.319 nan 8.290 nan 0.000 0.422 62 L N -1.206 120.025 121.223 0.015 0.000 2.375 62 L HA -0.063 4.277 4.340 0.000 0.000 0.215 62 L C 1.830 178.721 176.870 0.036 0.000 1.108 62 L CA 0.800 55.657 54.840 0.028 0.000 0.830 62 L CB -0.192 41.895 42.059 0.046 0.000 0.959 62 L HN 0.317 nan 8.230 nan 0.000 0.457 63 E N -1.016 119.218 120.200 0.057 0.000 2.364 63 E HA 0.071 4.421 4.350 0.000 0.000 0.203 63 E C 0.163 176.697 176.600 -0.110 0.000 0.888 63 E CA 0.032 56.483 56.400 0.085 0.000 0.989 63 E CB 0.617 30.542 29.700 0.374 0.000 0.985 63 E HN 0.093 nan 8.360 nan 0.000 0.499 64 N N 0.624 119.235 118.700 -0.148 0.000 2.793 64 N HA 0.087 4.828 4.740 0.000 0.000 0.251 64 N C -0.289 175.125 175.510 -0.161 0.000 1.308 64 N CA 0.041 52.928 53.050 -0.272 0.000 0.781 64 N CB 0.849 39.007 38.487 -0.548 0.000 1.439 64 N HN -0.137 nan 8.380 nan 0.000 0.562 65 K N 0.993 121.320 120.400 -0.122 0.000 2.103 65 K HA -0.055 4.266 4.320 0.000 0.000 0.204 65 K C 0.992 177.548 176.600 -0.072 0.000 1.052 65 K CA 1.390 57.630 56.287 -0.079 0.000 0.945 65 K CB 0.387 32.851 32.500 -0.060 0.000 0.722 65 K HN 0.541 nan 8.250 nan 0.000 0.443 66 E N 0.850 120.998 120.200 -0.087 0.000 2.077 66 E HA -0.204 4.146 4.350 0.000 0.000 0.193 66 E C 1.858 178.423 176.600 -0.058 0.000 0.989 66 E CA 0.834 57.193 56.400 -0.068 0.000 0.800 66 E CB -0.118 29.535 29.700 -0.077 0.000 0.746 66 E HN 0.055 nan 8.360 nan 0.000 0.452 67 L N 0.791 121.969 121.223 -0.075 0.000 2.056 67 L HA -0.077 4.263 4.340 0.000 0.000 0.207 67 L C 2.302 179.157 176.870 -0.025 0.000 1.078 67 L CA 1.151 55.966 54.840 -0.042 0.000 0.749 67 L CB -0.387 41.656 42.059 -0.027 0.000 0.901 67 L HN 0.059 nan 8.230 nan 0.000 0.433 68 V N -0.658 119.231 119.914 -0.042 0.000 2.343 68 V HA -0.282 3.838 4.120 0.000 0.000 0.247 68 V C 2.499 178.591 176.094 -0.003 0.000 1.051 68 V CA 1.880 64.169 62.300 -0.018 0.000 1.036 68 V CB -0.147 31.659 31.823 -0.029 0.000 0.654 68 V HN 0.443 nan 8.190 nan 0.000 0.451 69 L N -0.361 120.854 121.223 -0.014 0.000 2.042 69 L HA -0.213 4.128 4.340 0.000 0.000 0.210 69 L C 2.713 179.580 176.870 -0.005 0.000 1.076 69 L CA 2.160 56.995 54.840 -0.008 0.000 0.749 69 L CB -0.637 41.412 42.059 -0.016 0.000 0.893 69 L HN 0.301 nan 8.230 nan 0.000 0.432 70 R N 0.773 121.268 120.500 -0.008 0.000 2.081 70 R HA -0.137 4.203 4.340 0.000 0.000 0.235 70 R C 2.096 178.397 176.300 0.002 0.000 1.131 70 R CA 1.504 57.601 56.100 -0.005 0.000 0.960 70 R CB -0.435 29.860 30.300 -0.008 0.000 0.856 70 R HN 0.271 nan 8.270 nan 0.000 0.436 71 I N 0.230 120.807 120.570 0.011 0.000 2.226 71 I HA -0.300 3.870 4.170 0.000 0.000 0.245 71 I C 2.011 178.138 176.117 0.016 0.000 1.100 71 I CA 1.224 62.536 61.300 0.020 0.000 1.374 71 I CB -0.300 37.732 38.000 0.053 0.000 1.057 71 I HN 0.183 nan 8.210 nan 0.000 0.413 72 L N -0.032 121.202 121.223 0.019 0.000 2.012 72 L HA -0.230 4.110 4.340 0.000 0.000 0.210 72 L C 2.651 179.527 176.870 0.011 0.000 1.073 72 L CA 1.727 56.578 54.840 0.018 0.000 0.748 72 L CB -1.181 40.888 42.059 0.017 0.000 0.891 72 L HN 0.274 nan 8.230 nan 0.000 0.431 73 T N -0.472 114.085 114.554 0.006 0.000 2.708 73 T HA -0.138 4.212 4.350 0.000 0.000 0.266 73 T C 2.027 176.727 174.700 0.001 0.000 1.037 73 T CA 1.344 63.446 62.100 0.003 0.000 1.146 73 T CB -0.231 68.637 68.868 -0.001 0.000 0.865 73 T HN 0.049 nan 8.240 nan 0.000 0.435 74 V N 2.783 122.695 119.914 -0.003 0.000 2.343 74 V HA -0.207 3.913 4.120 0.000 0.000 0.247 74 V C 2.706 178.795 176.094 -0.010 0.000 1.051 74 V CA 2.050 64.344 62.300 -0.010 0.000 1.036 74 V CB -0.736 31.075 31.823 -0.020 0.000 0.654 74 V HN 0.542 nan 8.190 nan 0.000 0.451 75 R N 0.756 121.252 120.500 -0.007 0.000 2.120 75 R HA -0.198 4.142 4.340 0.000 0.000 0.234 75 R C 2.109 178.415 176.300 0.010 0.000 1.123 75 R CA 2.078 58.176 56.100 -0.003 0.000 0.975 75 R CB -0.538 29.763 30.300 0.001 0.000 0.866 75 R HN 0.605 nan 8.270 nan 0.000 0.446 76 E N 1.050 121.257 120.200 0.012 0.000 2.072 76 E HA -0.162 4.188 4.350 0.000 0.000 0.191 76 E C 1.446 178.057 176.600 0.018 0.000 0.985 76 E CA 1.395 57.805 56.400 0.016 0.000 0.801 76 E CB -0.026 29.682 29.700 0.014 0.000 0.750 76 E HN 0.580 nan 8.360 nan 0.000 0.452 77 N N 0.135 118.843 118.700 0.013 0.000 2.120 77 N HA -0.152 4.588 4.740 0.000 0.000 0.188 77 N C 2.007 177.530 175.510 0.022 0.000 1.024 77 N CA 0.934 53.993 53.050 0.015 0.000 0.852 77 N CB -0.037 38.455 38.487 0.007 0.000 1.003 77 N HN 0.129 nan 8.380 nan 0.000 0.424 78 L N 0.815 122.047 121.223 0.015 0.000 2.046 78 L HA -0.168 4.172 4.340 0.000 0.000 0.208 78 L C 2.614 179.511 176.870 0.045 0.000 1.077 78 L CA 0.955 55.807 54.840 0.021 0.000 0.747 78 L CB -0.586 41.474 42.059 0.002 0.000 0.896 78 L HN 0.231 nan 8.230 nan 0.000 0.432 79 A N 0.097 122.942 122.820 0.042 0.000 1.883 79 A HA -0.250 4.070 4.320 0.000 0.000 0.217 79 A C 2.142 179.760 177.584 0.056 0.000 1.186 79 A CA 1.919 53.987 52.037 0.052 0.000 0.624 79 A CB -0.523 18.501 19.000 0.040 0.000 0.822 79 A HN 0.464 nan 8.150 nan 0.000 0.444 80 E N -0.907 119.321 120.200 0.046 0.000 2.153 80 E HA -0.091 4.259 4.350 0.000 0.000 0.194 80 E C 2.031 178.676 176.600 0.076 0.000 0.988 80 E CA 0.782 57.209 56.400 0.045 0.000 0.811 80 E CB -0.305 29.415 29.700 0.033 0.000 0.746 80 E HN 0.623 nan 8.360 nan 0.000 0.466 81 G N 0.540 109.395 108.800 0.092 0.000 2.464 81 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 81 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 81 G C 1.631 176.675 174.900 0.239 0.000 1.138 81 G CA 0.961 46.144 45.100 0.138 0.000 0.793 81 G HN 0.297 nan 8.290 nan 0.000 0.539 82 V N -2.569 117.466 119.914 0.202 0.000 3.484 82 V HA 0.359 4.480 4.120 0.000 0.000 0.252 82 V C 2.410 178.669 176.094 0.276 0.000 1.282 82 V CA 0.206 62.669 62.300 0.272 0.000 1.104 82 V CB -0.278 31.630 31.823 0.141 0.000 0.868 82 V HN 0.179 nan 8.190 nan 0.000 0.457 83 L N 0.318 121.630 121.223 0.148 0.000 2.012 83 L HA -0.075 4.265 4.340 0.000 0.000 0.210 83 L C 2.903 179.798 176.870 0.042 0.000 1.073 83 L CA 2.072 56.963 54.840 0.085 0.000 0.748 83 L CB -0.567 41.521 42.059 0.047 0.000 0.891 83 L HN 0.328 nan 8.230 nan 0.000 0.431 84 E N -0.460 119.717 120.200 -0.039 0.000 2.409 84 E HA -0.144 4.206 4.350 0.000 0.000 0.198 84 E C 1.957 178.405 176.600 -0.252 0.000 1.024 84 E CA 0.943 57.237 56.400 -0.176 0.000 0.861 84 E CB -0.029 29.507 29.700 -0.274 0.000 0.788 84 E HN 0.477 nan 8.360 nan 0.000 0.521 85 F N 0.071 120.021 119.950 -0.001 0.000 2.512 85 F HA 0.023 4.550 4.527 0.000 0.000 0.296 85 F C 2.159 177.956 175.800 -0.006 0.000 1.110 85 F CA 0.315 58.313 58.000 -0.002 0.000 1.446 85 F CB -0.270 38.731 39.000 0.002 0.000 1.092 85 F HN -0.051 nan 8.300 nan 0.000 0.554 86 L N 0.133 121.446 121.223 0.150 0.000 2.017 86 L HA -0.130 4.210 4.340 0.000 0.000 0.208 86 L C -0.354 176.538 176.870 0.037 0.000 1.073 86 L CA 1.280 56.172 54.840 0.087 0.000 0.745 86 L CB -2.046 40.052 42.059 0.066 0.000 0.894 86 L HN 0.053 nan 8.230 nan 0.000 0.432 87 P HA -0.158 nan 4.420 nan 0.000 0.215 87 P C 1.233 178.527 177.300 -0.011 0.000 1.153 87 P CA 1.250 64.341 63.100 -0.015 0.000 0.853 87 P CB 0.106 31.785 31.700 -0.035 0.000 0.788 88 E N -1.167 119.035 120.200 0.003 0.000 2.072 88 E HA -0.103 4.247 4.350 0.000 0.000 0.191 88 E C 2.070 178.682 176.600 0.020 0.000 0.985 88 E CA 1.278 57.684 56.400 0.010 0.000 0.801 88 E CB -0.813 28.901 29.700 0.023 0.000 0.750 88 E HN 0.213 nan 8.360 nan 0.000 0.452 89 M N -0.217 119.410 119.600 0.045 0.000 2.086 89 M HA -0.163 4.317 4.480 0.000 0.000 0.261 89 M C 2.159 178.464 176.300 0.007 0.000 1.067 89 M CA 1.132 56.453 55.300 0.036 0.000 1.116 89 M CB -0.213 32.420 32.600 0.054 0.000 1.348 89 M HN 0.018 nan 8.290 nan 0.000 0.407 90 V N 0.257 120.172 119.914 0.001 0.000 2.358 90 V HA -0.226 3.894 4.120 0.000 0.000 0.246 90 V C 2.280 178.356 176.094 -0.032 0.000 1.047 90 V CA 1.423 63.712 62.300 -0.017 0.000 1.035 90 V CB -0.639 31.172 31.823 -0.021 0.000 0.658 90 V HN 0.391 nan 8.190 nan 0.000 0.452 91 L N 0.101 121.302 121.223 -0.037 0.000 2.056 91 L HA -0.091 4.249 4.340 0.000 0.000 0.207 91 L C 2.640 179.466 176.870 -0.074 0.000 1.078 91 L CA 2.296 57.100 54.840 -0.059 0.000 0.749 91 L CB -0.725 41.299 42.059 -0.059 0.000 0.901 91 L HN 0.336 nan 8.230 nan 0.000 0.433 92 S N -1.093 114.578 115.700 -0.049 0.000 2.370 92 S HA -0.265 4.205 4.470 0.000 0.000 0.226 92 S C 1.953 176.527 174.600 -0.044 0.000 1.033 92 S CA 1.687 59.860 58.200 -0.044 0.000 1.011 92 S CB -0.240 62.951 63.200 -0.016 0.000 0.852 92 S HN 0.676 nan 8.310 nan 0.000 0.457 93 Q N 0.171 119.951 119.800 -0.033 0.000 2.061 93 Q HA -0.063 4.277 4.340 0.000 0.000 0.204 93 Q C 2.267 178.243 176.000 -0.040 0.000 0.984 93 Q CA 1.898 57.684 55.803 -0.029 0.000 0.846 93 Q CB -0.316 28.409 28.738 -0.022 0.000 0.902 93 Q HN 0.595 nan 8.270 nan 0.000 0.421 94 I N 0.627 121.164 120.570 -0.054 0.000 2.226 94 I HA -0.283 3.887 4.170 0.000 0.000 0.245 94 I C 2.162 178.222 176.117 -0.095 0.000 1.100 94 I CA 1.234 62.497 61.300 -0.062 0.000 1.374 94 I CB -0.169 37.795 38.000 -0.060 0.000 1.057 94 I HN 0.159 nan 8.210 nan 0.000 0.413 95 K N 0.277 120.580 120.400 -0.162 0.000 2.057 95 K HA -0.206 4.114 4.320 0.000 0.000 0.206 95 K C 2.196 178.730 176.600 -0.109 0.000 1.050 95 K CA 1.358 57.470 56.287 -0.291 0.000 0.935 95 K CB -0.143 32.063 32.500 -0.490 0.000 0.715 95 K HN 0.296 nan 8.250 nan 0.000 0.439 96 Q N 0.311 120.077 119.800 -0.056 0.000 2.046 96 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 96 Q C 2.225 178.229 176.000 0.006 0.000 0.975 96 Q CA 2.001 57.802 55.803 -0.004 0.000 0.836 96 Q CB 0.018 28.753 28.738 -0.004 0.000 0.896 96 Q HN 0.344 nan 8.270 nan 0.000 0.428 97 S N 0.412 116.108 115.700 -0.006 0.000 2.423 97 S HA -0.116 4.354 4.470 0.000 0.000 0.231 97 S C 0.920 175.527 174.600 0.011 0.000 1.014 97 S CA 0.716 58.917 58.200 0.001 0.000 0.965 97 S CB -0.176 63.020 63.200 -0.006 0.000 0.785 97 S HN 0.197 nan 8.310 nan 0.000 0.495 98 N N 1.903 120.612 118.700 0.015 0.000 2.482 98 N HA 0.366 5.106 4.740 0.000 0.000 0.242 98 N C 0.961 176.510 175.510 0.065 0.000 1.100 98 N CA 0.146 53.217 53.050 0.035 0.000 0.946 98 N CB 0.601 39.109 38.487 0.035 0.000 1.227 98 N HN 0.265 nan 8.380 nan 0.000 0.508 99 G N 2.890 111.718 108.800 0.046 0.000 2.498 99 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 99 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 99 G C 1.365 176.294 174.900 0.048 0.000 1.119 99 G CA 0.388 45.515 45.100 0.045 0.000 0.766 99 G HN 0.623 nan 8.290 nan 0.000 0.552 100 N N -0.276 118.457 118.700 0.054 0.000 2.331 100 N HA -0.094 4.647 4.740 0.000 0.000 0.180 100 N C 1.808 177.355 175.510 0.061 0.000 1.019 100 N CA 1.118 54.195 53.050 0.046 0.000 0.881 100 N CB -0.263 38.249 38.487 0.042 0.000 0.972 100 N HN 0.512 nan 8.380 nan 0.000 0.435 101 H N 0.224 119.297 119.070 0.004 0.000 2.326 101 H HA 0.072 4.628 4.556 0.000 0.000 0.301 101 H C 2.254 177.585 175.328 0.004 0.000 1.081 101 H CA 1.719 57.769 56.048 0.005 0.000 1.334 101 H CB -0.084 29.681 29.762 0.005 0.000 1.385 101 H HN 0.058 nan 8.280 nan 0.000 0.504 102 R N 0.463 120.983 120.500 0.033 0.000 2.096 102 R HA -0.205 4.135 4.340 0.000 0.000 0.240 102 R C 2.599 178.860 176.300 -0.064 0.000 1.139 102 R CA 2.156 58.242 56.100 -0.024 0.000 0.952 102 R CB -0.231 30.089 30.300 0.035 0.000 0.854 102 R HN 0.506 nan 8.270 nan 0.000 0.436 103 R N -0.531 119.947 120.500 -0.036 0.000 2.115 103 R HA -0.034 4.306 4.340 0.000 0.000 0.230 103 R C 2.203 178.469 176.300 -0.056 0.000 1.111 103 R CA 1.872 57.952 56.100 -0.034 0.000 0.976 103 R CB -0.513 29.779 30.300 -0.013 0.000 0.870 103 R HN 0.073 nan 8.270 nan 0.000 0.445 104 S N 0.454 116.104 115.700 -0.084 0.000 2.399 104 S HA -0.004 4.466 4.470 0.000 0.000 0.231 104 S C 1.858 176.381 174.600 -0.128 0.000 1.022 104 S CA 0.918 59.060 58.200 -0.097 0.000 0.983 104 S CB -0.143 62.996 63.200 -0.103 0.000 0.803 104 S HN 0.420 nan 8.310 nan 0.000 0.480 105 L N 0.728 121.837 121.223 -0.190 0.000 2.072 105 L HA -0.021 4.319 4.340 0.000 0.000 0.205 105 L C 2.371 179.191 176.870 -0.083 0.000 1.079 105 L CA 0.867 55.614 54.840 -0.156 0.000 0.752 105 L CB -0.464 41.481 42.059 -0.190 0.000 0.906 105 L HN 0.327 nan 8.230 nan 0.000 0.436 106 L N 0.033 121.216 121.223 -0.068 0.000 1.994 106 L HA -0.232 4.108 4.340 0.000 0.000 0.208 106 L C 2.690 179.541 176.870 -0.033 0.000 1.071 106 L CA 1.843 56.659 54.840 -0.040 0.000 0.745 106 L CB -0.696 41.345 42.059 -0.030 0.000 0.892 106 L HN 0.408 nan 8.230 nan 0.000 0.431 107 E N 0.128 120.308 120.200 -0.034 0.000 2.333 107 E HA -0.260 4.090 4.350 0.000 0.000 0.198 107 E C 2.208 178.793 176.600 -0.025 0.000 1.007 107 E CA 0.876 57.261 56.400 -0.025 0.000 0.845 107 E CB -0.195 29.491 29.700 -0.022 0.000 0.766 107 E HN 0.415 nan 8.360 nan 0.000 0.507 108 R N 0.354 120.834 120.500 -0.034 0.000 2.119 108 R HA 0.115 4.455 4.340 0.000 0.000 0.222 108 R C 2.167 178.453 176.300 -0.023 0.000 1.088 108 R CA 0.543 56.626 56.100 -0.029 0.000 0.984 108 R CB 0.026 30.302 30.300 -0.039 0.000 0.884 108 R HN 0.232 nan 8.270 nan 0.000 0.447 109 L N -0.212 120.996 121.223 -0.025 0.000 2.552 109 L HA 0.034 4.375 4.340 0.000 0.000 0.227 109 L C 0.991 177.853 176.870 -0.014 0.000 1.146 109 L CA 0.511 55.340 54.840 -0.019 0.000 0.858 109 L CB 0.323 42.371 42.059 -0.019 0.000 0.969 109 L HN 0.123 nan 8.230 nan 0.000 0.451 110 T N 0.000 114.545 114.554 -0.014 0.000 3.816 110 T HA 0.000 4.350 4.350 0.000 0.000 0.228 110 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 110 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 110 T HN 0.000 nan 8.240 nan 0.000 0.658