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 2ubp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHLNPAEKEK LQIFLASELL LRRKARGLKL NYPEAVAIIT SFIMEGARDG DATA SEQUENCE KTVAMLMEEG KHVLTRDDVM EGVPEMIDDI QAEATFPDGT KLVTVHNPIS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.423 176.300 0.204 0.000 1.140 1 M CA 0.000 55.371 55.300 0.118 0.000 0.988 1 M CB 0.000 32.631 32.600 0.051 0.000 1.302 2 H N 1.193 120.257 119.070 -0.010 0.000 2.819 2 H HA -0.055 4.501 4.556 0.000 0.000 0.323 2 H C -0.808 174.514 175.328 -0.009 0.000 1.243 2 H CA 0.615 56.658 56.048 -0.008 0.000 1.163 2 H CB -1.916 27.841 29.762 -0.008 0.000 1.493 2 H HN 0.314 nan 8.280 nan 0.000 0.434 3 L N 1.273 122.529 121.223 0.055 0.000 2.455 3 L HA 0.071 4.411 4.340 0.000 0.000 0.272 3 L C 1.233 178.117 176.870 0.022 0.000 1.174 3 L CA -0.081 54.778 54.840 0.032 0.000 0.869 3 L CB 0.313 42.380 42.059 0.013 0.000 1.130 3 L HN 0.481 nan 8.230 nan 0.000 0.474 4 N N 4.021 122.736 118.700 0.025 0.000 2.478 4 N HA 0.379 5.119 4.740 0.000 0.000 0.275 4 N C -2.240 173.278 175.510 0.012 0.000 1.221 4 N CA -2.095 50.967 53.050 0.019 0.000 0.979 4 N CB 0.073 38.574 38.487 0.024 0.000 1.202 4 N HN 0.076 nan 8.380 nan 0.000 0.564 5 P HA -0.127 nan 4.420 nan 0.000 0.215 5 P C 1.025 178.332 177.300 0.012 0.000 1.157 5 P CA 2.604 65.710 63.100 0.010 0.000 0.874 5 P CB -0.182 31.524 31.700 0.010 0.000 0.790 6 A N -0.390 122.438 122.820 0.013 0.000 1.969 6 A HA -0.221 4.099 4.320 0.000 0.000 0.218 6 A C 2.130 179.721 177.584 0.011 0.000 1.169 6 A CA 1.607 53.652 52.037 0.013 0.000 0.635 6 A CB -1.145 17.863 19.000 0.014 0.000 0.810 6 A HN 0.193 nan 8.150 nan 0.000 0.445 7 E N -0.265 119.940 120.200 0.008 0.000 2.077 7 E HA -0.187 4.163 4.350 0.000 0.000 0.193 7 E C 2.004 178.608 176.600 0.007 0.000 0.989 7 E CA 1.447 57.848 56.400 0.002 0.000 0.800 7 E CB -0.102 29.599 29.700 0.001 0.000 0.746 7 E HN 0.588 nan 8.360 nan 0.000 0.452 8 K N 0.568 120.975 120.400 0.011 0.000 2.103 8 K HA -0.085 4.235 4.320 0.000 0.000 0.204 8 K C 2.019 178.633 176.600 0.022 0.000 1.052 8 K CA 0.771 57.068 56.287 0.016 0.000 0.945 8 K CB 0.103 32.610 32.500 0.013 0.000 0.722 8 K HN 0.081 nan 8.250 nan 0.000 0.443 9 E N 0.884 121.096 120.200 0.020 0.000 2.077 9 E HA -0.191 4.159 4.350 0.000 0.000 0.193 9 E C 1.700 178.319 176.600 0.031 0.000 0.989 9 E CA 1.266 57.680 56.400 0.023 0.000 0.800 9 E CB 0.110 29.822 29.700 0.020 0.000 0.746 9 E HN 0.205 nan 8.360 nan 0.000 0.452 10 K N 0.424 120.841 120.400 0.029 0.000 2.288 10 K HA -0.055 4.265 4.320 0.000 0.000 0.201 10 K C 2.147 178.784 176.600 0.062 0.000 1.048 10 K CA 0.333 56.641 56.287 0.036 0.000 0.956 10 K CB 0.005 32.517 32.500 0.019 0.000 0.746 10 K HN 0.111 nan 8.250 nan 0.000 0.461 11 L N 1.077 122.336 121.223 0.060 0.000 2.079 11 L HA -0.259 4.081 4.340 0.000 0.000 0.210 11 L C 2.304 179.260 176.870 0.143 0.000 1.081 11 L CA 1.129 56.032 54.840 0.104 0.000 0.752 11 L CB -0.258 41.845 42.059 0.073 0.000 0.896 11 L HN 0.230 nan 8.230 nan 0.000 0.433 12 Q N -0.404 119.445 119.800 0.083 0.000 2.224 12 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 12 Q C 2.172 178.202 176.000 0.050 0.000 0.970 12 Q CA 1.335 57.173 55.803 0.058 0.000 0.865 12 Q CB -0.229 28.530 28.738 0.036 0.000 0.922 12 Q HN 0.585 nan 8.270 nan 0.000 0.445 13 I N -0.116 120.494 120.570 0.068 0.000 2.202 13 I HA -0.241 3.929 4.170 0.000 0.000 0.242 13 I C 2.110 178.274 176.117 0.079 0.000 1.091 13 I CA 0.902 62.237 61.300 0.058 0.000 1.368 13 I CB -0.375 37.662 38.000 0.062 0.000 1.058 13 I HN 0.042 nan 8.210 nan 0.000 0.410 14 F N 1.739 121.684 119.950 -0.008 0.000 2.091 14 F HA -0.289 4.238 4.527 -0.000 0.000 0.299 14 F C 2.203 178.000 175.800 -0.005 0.000 1.103 14 F CA 1.701 59.696 58.000 -0.009 0.000 1.228 14 F CB -0.531 38.460 39.000 -0.014 0.000 0.984 14 F HN -0.042 nan 8.300 nan 0.000 0.477 15 L N 1.137 122.260 121.223 -0.167 0.000 1.989 15 L HA -0.087 4.253 4.340 0.000 0.000 0.211 15 L C 2.512 179.253 176.870 -0.215 0.000 1.071 15 L CA 2.321 57.009 54.840 -0.253 0.000 0.749 15 L CB -1.602 40.421 42.059 -0.060 0.000 0.890 15 L HN 0.208 nan 8.230 nan 0.000 0.431 16 A N -1.702 121.050 122.820 -0.113 0.000 1.978 16 A HA -0.241 4.079 4.320 0.000 0.000 0.220 16 A C 2.542 180.061 177.584 -0.109 0.000 1.170 16 A CA 1.991 53.976 52.037 -0.086 0.000 0.636 16 A CB -1.083 17.891 19.000 -0.045 0.000 0.810 16 A HN 0.575 nan 8.150 nan 0.000 0.448 17 S N -0.813 114.807 115.700 -0.133 0.000 2.406 17 S HA -0.132 4.338 4.470 0.000 0.000 0.228 17 S C 1.879 176.373 174.600 -0.177 0.000 1.020 17 S CA 1.312 59.440 58.200 -0.119 0.000 0.965 17 S CB -0.341 62.819 63.200 -0.066 0.000 0.798 17 S HN 0.567 nan 8.310 nan 0.000 0.488 18 E N 1.051 121.056 120.200 -0.325 0.000 2.077 18 E HA -0.114 4.236 4.350 0.000 0.000 0.193 18 E C 2.103 178.604 176.600 -0.164 0.000 0.989 18 E CA 0.969 57.191 56.400 -0.297 0.000 0.800 18 E CB -0.676 28.749 29.700 -0.459 0.000 0.746 18 E HN 0.505 nan 8.360 nan 0.000 0.452 19 L N 1.249 122.384 121.223 -0.146 0.000 1.989 19 L HA -0.197 4.143 4.340 0.000 0.000 0.211 19 L C 2.346 179.176 176.870 -0.066 0.000 1.071 19 L CA 1.557 56.343 54.840 -0.089 0.000 0.749 19 L CB -0.600 41.413 42.059 -0.076 0.000 0.890 19 L HN 0.056 nan 8.230 nan 0.000 0.431 20 L N -1.461 119.722 121.223 -0.067 0.000 2.046 20 L HA -0.227 4.113 4.340 0.000 0.000 0.208 20 L C 2.554 179.399 176.870 -0.041 0.000 1.077 20 L CA 1.385 56.197 54.840 -0.048 0.000 0.747 20 L CB -1.058 40.971 42.059 -0.050 0.000 0.896 20 L HN 0.257 nan 8.230 nan 0.000 0.432 21 L N -0.328 120.866 121.223 -0.047 0.000 2.079 21 L HA -0.177 4.163 4.340 0.000 0.000 0.210 21 L C 3.014 179.867 176.870 -0.028 0.000 1.081 21 L CA 1.294 56.115 54.840 -0.031 0.000 0.752 21 L CB -0.489 41.553 42.059 -0.030 0.000 0.896 21 L HN 0.207 nan 8.230 nan 0.000 0.433 22 R N -0.273 120.205 120.500 -0.037 0.000 2.081 22 R HA -0.136 4.204 4.340 0.000 0.000 0.235 22 R C 2.449 178.737 176.300 -0.021 0.000 1.131 22 R CA 1.266 57.349 56.100 -0.028 0.000 0.960 22 R CB -0.282 29.998 30.300 -0.034 0.000 0.856 22 R HN 0.361 nan 8.270 nan 0.000 0.436 23 R N 0.689 121.175 120.500 -0.024 0.000 2.083 23 R HA -0.157 4.183 4.340 0.000 0.000 0.237 23 R C 2.327 178.619 176.300 -0.013 0.000 1.137 23 R CA 1.547 57.637 56.100 -0.017 0.000 0.951 23 R CB -0.239 30.050 30.300 -0.018 0.000 0.851 23 R HN 0.131 nan 8.270 nan 0.000 0.434 24 K N 0.632 121.023 120.400 -0.015 0.000 2.097 24 K HA -0.099 4.221 4.320 0.000 0.000 0.206 24 K C 1.980 178.576 176.600 -0.007 0.000 1.049 24 K CA 1.396 57.676 56.287 -0.011 0.000 0.933 24 K CB -0.062 32.431 32.500 -0.012 0.000 0.717 24 K HN 0.178 nan 8.250 nan 0.000 0.442 25 A N 1.872 124.687 122.820 -0.008 0.000 2.015 25 A HA -0.133 4.187 4.320 0.000 0.000 0.219 25 A C 1.767 179.348 177.584 -0.004 0.000 1.163 25 A CA 1.228 53.262 52.037 -0.005 0.000 0.646 25 A CB -0.447 18.551 19.000 -0.004 0.000 0.806 25 A HN 0.527 nan 8.150 nan 0.000 0.448 26 R N -1.399 119.098 120.500 -0.006 0.000 2.356 26 R HA 0.362 4.702 4.340 0.000 0.000 0.234 26 R C 0.947 177.245 176.300 -0.004 0.000 0.929 26 R CA 0.727 56.824 56.100 -0.005 0.000 1.084 26 R CB -0.431 29.866 30.300 -0.006 0.000 1.105 26 R HN 0.647 nan 8.270 nan 0.000 0.515 27 G N 0.871 109.669 108.800 -0.004 0.000 2.184 27 G HA2 -0.201 3.759 3.960 0.000 0.000 0.206 27 G HA3 -0.201 3.759 3.960 0.000 0.000 0.206 27 G C -0.062 174.836 174.900 -0.003 0.000 0.995 27 G CA -0.322 44.776 45.100 -0.003 0.000 0.651 27 G HN 0.174 nan 8.290 nan 0.000 0.511 28 L N 0.928 122.149 121.223 -0.004 0.000 2.395 28 L HA 0.410 4.750 4.340 0.000 0.000 0.269 28 L C 0.901 177.769 176.870 -0.003 0.000 1.133 28 L CA -0.531 54.307 54.840 -0.003 0.000 0.812 28 L CB 0.720 42.777 42.059 -0.004 0.000 1.125 28 L HN -0.024 nan 8.230 nan 0.000 0.452 29 K N 3.427 123.826 120.400 -0.001 0.000 2.339 29 K HA 0.347 4.667 4.320 0.000 0.000 0.286 29 K C -0.600 176.001 176.600 0.001 0.000 1.050 29 K CA -0.304 55.983 56.287 -0.000 0.000 0.956 29 K CB 0.742 33.244 32.500 0.003 0.000 0.990 29 K HN 0.410 nan 8.250 nan 0.000 0.475 30 L N 3.083 124.305 121.223 -0.002 0.000 2.436 30 L HA 0.082 4.422 4.340 0.000 0.000 0.265 30 L C 0.855 177.730 176.870 0.009 0.000 1.168 30 L CA -0.612 54.226 54.840 -0.003 0.000 0.815 30 L CB 0.234 42.283 42.059 -0.016 0.000 1.109 30 L HN 0.747 nan 8.230 nan 0.000 0.462 31 N N 0.109 118.819 118.700 0.017 0.000 2.566 31 N HA 0.008 4.748 4.740 0.000 0.000 0.299 31 N C 0.647 176.197 175.510 0.067 0.000 1.277 31 N CA -0.389 52.692 53.050 0.051 0.000 0.965 31 N CB 0.058 38.580 38.487 0.057 0.000 1.142 31 N HN 0.568 nan 8.380 nan 0.000 0.596 32 Y N 0.377 120.672 120.300 -0.009 0.000 2.070 32 Y HA -0.010 4.540 4.550 0.000 0.000 0.280 32 Y C -0.869 175.027 175.900 -0.008 0.000 1.148 32 Y CA 2.505 60.600 58.100 -0.009 0.000 1.125 32 Y CB -1.268 37.188 38.460 -0.007 0.000 0.975 32 Y HN 0.478 nan 8.280 nan 0.000 0.492 33 P HA -0.166 nan 4.420 nan 0.000 0.217 33 P C 0.910 178.147 177.300 -0.105 0.000 1.150 33 P CA 2.177 65.237 63.100 -0.067 0.000 0.832 33 P CB -0.074 31.664 31.700 0.062 0.000 0.787 34 E N 0.175 120.338 120.200 -0.062 0.000 2.051 34 E HA -0.128 4.222 4.350 0.000 0.000 0.192 34 E C 2.298 178.847 176.600 -0.085 0.000 0.991 34 E CA 1.352 57.717 56.400 -0.060 0.000 0.799 34 E CB -0.612 29.068 29.700 -0.033 0.000 0.748 34 E HN 0.171 nan 8.360 nan 0.000 0.449 35 A N 0.924 123.678 122.820 -0.110 0.000 1.877 35 A HA -0.148 4.172 4.320 0.000 0.000 0.216 35 A C 2.531 180.022 177.584 -0.154 0.000 1.186 35 A CA 1.252 53.217 52.037 -0.119 0.000 0.620 35 A CB -0.748 18.181 19.000 -0.117 0.000 0.822 35 A HN 0.120 nan 8.150 nan 0.000 0.443 36 V N 0.016 119.775 119.914 -0.257 0.000 2.287 36 V HA -0.288 3.832 4.120 0.000 0.000 0.248 36 V C 3.065 179.084 176.094 -0.124 0.000 1.053 36 V CA 2.067 64.222 62.300 -0.241 0.000 1.027 36 V CB -1.363 30.238 31.823 -0.370 0.000 0.646 36 V HN 0.626 nan 8.190 nan 0.000 0.447 37 A N -0.116 122.642 122.820 -0.103 0.000 1.883 37 A HA -0.194 4.126 4.320 0.000 0.000 0.217 37 A C 2.203 179.775 177.584 -0.020 0.000 1.186 37 A CA 2.076 54.083 52.037 -0.051 0.000 0.624 37 A CB -0.575 18.394 19.000 -0.051 0.000 0.822 37 A HN 0.504 nan 8.150 nan 0.000 0.444 38 I N -0.459 120.094 120.570 -0.028 0.000 2.179 38 I HA -0.269 3.901 4.170 0.000 0.000 0.242 38 I C 2.280 178.426 176.117 0.049 0.000 1.088 38 I CA 1.497 62.802 61.300 0.008 0.000 1.357 38 I CB -0.317 37.675 38.000 -0.014 0.000 1.051 38 I HN 0.310 nan 8.210 nan 0.000 0.409 39 I N 0.061 120.633 120.570 0.003 0.000 2.315 39 I HA -0.228 3.942 4.170 0.000 0.000 0.248 39 I C 2.474 178.649 176.117 0.096 0.000 1.117 39 I CA 1.282 62.596 61.300 0.023 0.000 1.404 39 I CB -0.543 37.427 38.000 -0.050 0.000 1.071 39 I HN 0.209 nan 8.210 nan 0.000 0.419 40 T N -0.504 114.080 114.554 0.051 0.000 2.708 40 T HA -0.199 4.151 4.350 0.000 0.000 0.266 40 T C 2.105 176.860 174.700 0.093 0.000 1.037 40 T CA 1.905 64.041 62.100 0.060 0.000 1.146 40 T CB -0.265 68.617 68.868 0.023 0.000 0.865 40 T HN 0.286 nan 8.240 nan 0.000 0.435 41 S N 0.288 116.051 115.700 0.105 0.000 2.402 41 S HA -0.048 4.422 4.470 0.000 0.000 0.229 41 S C 1.722 176.400 174.600 0.131 0.000 1.021 41 S CA 0.637 58.912 58.200 0.125 0.000 0.974 41 S CB -0.583 62.710 63.200 0.154 0.000 0.800 41 S HN 0.458 nan 8.310 nan 0.000 0.484 42 F N 2.078 122.045 119.950 0.029 0.000 2.095 42 F HA -0.095 4.432 4.527 0.000 0.000 0.298 42 F C 1.784 177.592 175.800 0.013 0.000 1.104 42 F CA 1.771 59.785 58.000 0.024 0.000 1.232 42 F CB -0.352 38.660 39.000 0.021 0.000 0.987 42 F HN 0.223 nan 8.300 nan 0.000 0.475 43 I N -0.162 120.544 120.570 0.226 0.000 2.179 43 I HA -0.376 3.794 4.170 0.000 0.000 0.242 43 I C 2.495 178.582 176.117 -0.049 0.000 1.088 43 I CA 1.639 63.011 61.300 0.121 0.000 1.357 43 I CB -0.508 37.586 38.000 0.158 0.000 1.051 43 I HN 0.213 nan 8.210 nan 0.000 0.409 44 M N -0.103 119.470 119.600 -0.045 0.000 2.086 44 M HA -0.187 4.293 4.480 0.000 0.000 0.261 44 M C 2.228 178.413 176.300 -0.191 0.000 1.067 44 M CA 1.599 56.830 55.300 -0.115 0.000 1.116 44 M CB -0.567 32.001 32.600 -0.054 0.000 1.348 44 M HN 0.164 nan 8.290 nan 0.000 0.407 45 E N 0.226 120.322 120.200 -0.174 0.000 2.150 45 E HA -0.087 4.263 4.350 0.000 0.000 0.193 45 E C 2.119 178.547 176.600 -0.286 0.000 0.985 45 E CA 1.396 57.666 56.400 -0.216 0.000 0.814 45 E CB -0.624 28.971 29.700 -0.175 0.000 0.752 45 E HN 0.607 nan 8.360 nan 0.000 0.466 46 G N 1.119 109.704 108.800 -0.358 0.000 2.422 46 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 46 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 46 G C 1.724 176.461 174.900 -0.271 0.000 1.140 46 G CA 0.927 45.834 45.100 -0.321 0.000 0.775 46 G HN 0.384 nan 8.290 nan 0.000 0.545 47 A N 0.778 123.336 122.820 -0.437 0.000 1.930 47 A HA 0.044 4.364 4.320 0.000 0.000 0.217 47 A C 2.312 179.579 177.584 -0.529 0.000 1.175 47 A CA 1.947 53.450 52.037 -0.889 0.000 0.627 47 A CB -0.316 17.788 19.000 -1.493 0.000 0.815 47 A HN 0.301 nan 8.150 nan 0.000 0.443 48 R N 0.562 120.848 120.500 -0.355 0.000 2.148 48 R HA -0.070 4.270 4.340 0.000 0.000 0.227 48 R C 0.692 176.890 176.300 -0.171 0.000 1.103 48 R CA 1.666 57.625 56.100 -0.234 0.000 0.983 48 R CB -0.529 29.651 30.300 -0.201 0.000 0.874 48 R HN 0.416 nan 8.270 nan 0.000 0.451 49 D N -0.834 119.463 120.400 -0.171 0.000 2.363 49 D HA 0.097 4.737 4.640 0.000 0.000 0.220 49 D C 0.847 177.104 176.300 -0.073 0.000 0.994 49 D CA 1.234 55.165 54.000 -0.115 0.000 0.890 49 D CB 0.225 40.954 40.800 -0.118 0.000 0.906 49 D HN 0.476 nan 8.370 nan 0.000 0.530 50 G N 0.900 109.658 108.800 -0.069 0.000 2.141 50 G HA2 -0.291 3.669 3.960 0.000 0.000 0.231 50 G HA3 -0.291 3.669 3.960 0.000 0.000 0.231 50 G C 0.372 175.316 174.900 0.073 0.000 0.984 50 G CA -0.107 45.000 45.100 0.011 0.000 0.660 50 G HN 0.297 nan 8.290 nan 0.000 0.525 51 K N 0.941 121.381 120.400 0.067 0.000 2.230 51 K HA 0.460 4.780 4.320 0.000 0.000 0.253 51 K C 1.355 178.113 176.600 0.263 0.000 1.008 51 K CA 0.610 56.972 56.287 0.125 0.000 0.910 51 K CB 0.288 32.845 32.500 0.096 0.000 0.994 51 K HN 0.389 nan 8.250 nan 0.000 0.495 52 T N -2.674 111.988 114.554 0.181 0.000 2.881 52 T HA 0.115 4.465 4.350 0.000 0.000 0.278 52 T C 1.398 176.158 174.700 0.101 0.000 0.982 52 T CA -0.993 61.172 62.100 0.109 0.000 0.989 52 T CB 1.120 70.006 68.868 0.031 0.000 1.058 52 T HN 0.179 nan 8.240 nan 0.000 0.529 53 V N 1.464 121.288 119.914 -0.151 0.000 2.332 53 V HA -0.134 3.986 4.120 0.000 0.000 0.248 53 V C 3.038 179.136 176.094 0.007 0.000 1.055 53 V CA 2.390 64.607 62.300 -0.138 0.000 1.038 53 V CB -1.544 30.102 31.823 -0.295 0.000 0.651 53 V HN 1.075 nan 8.190 nan 0.000 0.450 54 A N -0.938 121.883 122.820 0.000 0.000 1.930 54 A HA -0.176 4.144 4.320 0.000 0.000 0.217 54 A C 2.217 179.842 177.584 0.069 0.000 1.175 54 A CA 1.867 53.923 52.037 0.032 0.000 0.627 54 A CB -0.428 18.581 19.000 0.015 0.000 0.815 54 A HN 0.492 nan 8.150 nan 0.000 0.443 55 M N -0.590 119.060 119.600 0.083 0.000 2.117 55 M HA -0.096 4.384 4.480 0.000 0.000 0.262 55 M C 1.934 178.327 176.300 0.154 0.000 1.065 55 M CA 1.374 56.740 55.300 0.111 0.000 1.114 55 M CB -0.420 32.246 32.600 0.111 0.000 1.361 55 M HN 0.359 nan 8.290 nan 0.000 0.408 56 L N -0.872 120.458 121.223 0.178 0.000 2.240 56 L HA -0.112 4.228 4.340 0.000 0.000 0.211 56 L C 2.418 179.401 176.870 0.188 0.000 1.106 56 L CA 0.722 55.700 54.840 0.230 0.000 0.793 56 L CB -0.428 41.786 42.059 0.257 0.000 0.927 56 L HN 0.369 nan 8.230 nan 0.000 0.446 57 M N -0.609 119.075 119.600 0.139 0.000 2.175 57 M HA -0.167 4.313 4.480 0.000 0.000 0.264 57 M C 2.013 178.373 176.300 0.100 0.000 1.063 57 M CA 1.672 57.039 55.300 0.112 0.000 1.119 57 M CB -0.213 32.447 32.600 0.100 0.000 1.377 57 M HN 0.235 nan 8.290 nan 0.000 0.415 58 E N 0.231 120.501 120.200 0.116 0.000 2.033 58 E HA -0.141 4.209 4.350 0.000 0.000 0.189 58 E C 1.838 178.546 176.600 0.180 0.000 0.979 58 E CA 0.960 57.440 56.400 0.133 0.000 0.802 58 E CB -0.172 29.611 29.700 0.139 0.000 0.763 58 E HN 0.543 nan 8.360 nan 0.000 0.449 59 E N 0.659 120.981 120.200 0.203 0.000 2.153 59 E HA -0.131 4.219 4.350 0.000 0.000 0.194 59 E C 2.166 178.787 176.600 0.036 0.000 0.988 59 E CA 0.806 57.337 56.400 0.220 0.000 0.811 59 E CB -0.223 29.688 29.700 0.351 0.000 0.746 59 E HN 0.321 nan 8.360 nan 0.000 0.466 60 G N 1.341 110.158 108.800 0.028 0.000 2.470 60 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 60 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 60 G C 1.369 176.164 174.900 -0.175 0.000 1.121 60 G CA 0.363 45.408 45.100 -0.092 0.000 0.766 60 G HN 0.124 nan 8.290 nan 0.000 0.553 61 K N -0.191 120.074 120.400 -0.225 0.000 2.444 61 K HA 0.079 4.399 4.320 0.000 0.000 0.193 61 K C 0.747 176.985 176.600 -0.604 0.000 1.024 61 K CA 0.237 56.291 56.287 -0.389 0.000 1.077 61 K CB 0.138 32.373 32.500 -0.442 0.000 0.833 61 K HN 0.404 nan 8.250 nan 0.000 0.517 62 H N -1.235 117.764 119.070 -0.118 0.000 3.078 62 H HA 0.107 4.663 4.556 0.000 0.000 0.263 62 H C 1.571 176.788 175.328 -0.186 0.000 1.177 62 H CA -0.019 55.959 56.048 -0.117 0.000 1.128 62 H CB 0.660 30.373 29.762 -0.081 0.000 1.623 62 H HN -0.113 nan 8.280 nan 0.000 0.592 63 V N 0.837 120.612 119.914 -0.232 0.000 2.379 63 V HA -0.069 4.051 4.120 0.000 0.000 0.245 63 V C 1.086 177.087 176.094 -0.154 0.000 1.044 63 V CA 1.310 63.424 62.300 -0.310 0.000 1.036 63 V CB 0.081 31.590 31.823 -0.523 0.000 0.664 63 V HN 0.130 nan 8.190 nan 0.000 0.453 64 L N -0.138 121.012 121.223 -0.122 0.000 2.381 64 L HA 0.539 4.879 4.340 0.000 0.000 0.268 64 L C -0.063 176.773 176.870 -0.056 0.000 0.997 64 L CA -0.330 54.465 54.840 -0.074 0.000 0.818 64 L CB 2.293 44.310 42.059 -0.071 0.000 1.310 64 L HN 0.218 nan 8.230 nan 0.000 0.416 65 T N -2.535 112.000 114.554 -0.032 0.000 2.938 65 T HA 0.359 4.709 4.350 0.000 0.000 0.285 65 T C 0.920 175.610 174.700 -0.016 0.000 1.028 65 T CA -0.806 61.282 62.100 -0.020 0.000 1.005 65 T CB 1.542 70.408 68.868 -0.003 0.000 1.157 65 T HN 0.745 nan 8.240 nan 0.000 0.550 66 R N 0.275 120.769 120.500 -0.010 0.000 2.120 66 R HA -0.096 4.244 4.340 0.000 0.000 0.234 66 R C 1.396 177.694 176.300 -0.002 0.000 1.123 66 R CA 1.909 58.006 56.100 -0.005 0.000 0.975 66 R CB -0.805 29.494 30.300 -0.002 0.000 0.866 66 R HN 0.656 nan 8.270 nan 0.000 0.446 67 D N 0.390 120.789 120.400 -0.002 0.000 2.348 67 D HA -0.097 4.543 4.640 0.000 0.000 0.216 67 D C 0.771 177.069 176.300 -0.003 0.000 0.970 67 D CA 0.745 54.745 54.000 -0.001 0.000 0.889 67 D CB -0.057 40.743 40.800 0.000 0.000 0.912 67 D HN 0.246 nan 8.370 nan 0.000 0.524 68 D N -0.425 119.971 120.400 -0.006 0.000 2.289 68 D HA -0.007 4.633 4.640 0.000 0.000 0.207 68 D C 0.781 177.076 176.300 -0.008 0.000 0.966 68 D CA 0.446 54.441 54.000 -0.009 0.000 0.868 68 D CB 0.550 41.340 40.800 -0.016 0.000 0.943 68 D HN 0.223 nan 8.370 nan 0.000 0.514 69 V N -2.619 117.292 119.914 -0.005 0.000 3.046 69 V HA 0.495 4.615 4.120 0.000 0.000 0.316 69 V C 0.274 176.373 176.094 0.008 0.000 1.104 69 V CA -1.213 61.087 62.300 0.000 0.000 1.006 69 V CB 2.033 33.856 31.823 0.000 0.000 1.058 69 V HN -0.224 nan 8.190 nan 0.000 0.440 70 M N 1.549 121.158 119.600 0.015 0.000 2.207 70 M HA 0.254 4.734 4.480 0.000 0.000 0.311 70 M C 0.532 176.843 176.300 0.019 0.000 1.127 70 M CA 0.283 55.593 55.300 0.017 0.000 1.181 70 M CB 0.175 32.789 32.600 0.023 0.000 1.409 70 M HN 0.964 nan 8.290 nan 0.000 0.461 71 E N 0.462 120.671 120.200 0.014 0.000 2.465 71 E HA 0.105 4.455 4.350 0.000 0.000 0.260 71 E C 0.910 177.521 176.600 0.017 0.000 0.980 71 E CA 0.920 57.327 56.400 0.013 0.000 0.927 71 E CB 0.152 29.857 29.700 0.008 0.000 0.934 71 E HN 0.784 nan 8.360 nan 0.000 0.459 72 G N 2.706 111.517 108.800 0.018 0.000 2.253 72 G HA2 -0.335 3.625 3.960 0.000 0.000 0.251 72 G HA3 -0.335 3.625 3.960 0.000 0.000 0.251 72 G C 0.900 175.824 174.900 0.039 0.000 0.998 72 G CA 0.222 45.334 45.100 0.020 0.000 0.621 72 G HN 0.501 nan 8.290 nan 0.000 0.524 73 V N 2.193 122.139 119.914 0.053 0.000 2.343 73 V HA -0.108 4.012 4.120 0.000 0.000 0.247 73 V C 0.841 176.983 176.094 0.080 0.000 1.051 73 V CA 2.797 65.153 62.300 0.093 0.000 1.036 73 V CB -1.200 30.673 31.823 0.084 0.000 0.654 73 V HN 0.409 nan 8.190 nan 0.000 0.451 74 P HA -0.187 nan 4.420 nan 0.000 0.216 74 P C 1.434 178.756 177.300 0.038 0.000 1.157 74 P CA 1.559 64.675 63.100 0.027 0.000 0.880 74 P CB -0.008 31.699 31.700 0.012 0.000 0.791 75 E N -1.695 118.528 120.200 0.037 0.000 2.285 75 E HA -0.011 4.339 4.350 0.000 0.000 0.194 75 E C 1.951 178.578 176.600 0.045 0.000 0.997 75 E CA 0.837 57.257 56.400 0.033 0.000 0.845 75 E CB -0.656 29.056 29.700 0.020 0.000 0.782 75 E HN 0.276 nan 8.360 nan 0.000 0.491 76 M N -0.144 119.499 119.600 0.072 0.000 2.349 76 M HA 0.037 4.517 4.480 0.000 0.000 0.266 76 M C 0.264 176.672 176.300 0.179 0.000 1.076 76 M CA 0.787 56.141 55.300 0.089 0.000 1.126 76 M CB 0.177 32.832 32.600 0.091 0.000 1.392 76 M HN -0.039 nan 8.290 nan 0.000 0.440 77 I N 1.323 121.997 120.570 0.175 0.000 2.282 77 I HA 0.023 4.193 4.170 0.000 0.000 0.290 77 I C 0.201 176.358 176.117 0.066 0.000 1.090 77 I CA -0.398 60.985 61.300 0.138 0.000 1.231 77 I CB 0.461 38.490 38.000 0.048 0.000 1.434 77 I HN 0.070 nan 8.210 nan 0.000 0.487 78 D N 4.176 124.614 120.400 0.063 0.000 2.183 78 D HA -0.013 4.627 4.640 0.000 0.000 0.205 78 D C 0.151 176.462 176.300 0.018 0.000 0.962 78 D CA 1.154 55.179 54.000 0.043 0.000 0.849 78 D CB 0.263 41.090 40.800 0.045 0.000 0.978 78 D HN 0.726 nan 8.370 nan 0.000 0.488 79 D N -1.521 118.871 120.400 -0.013 0.000 2.639 79 D HA 0.459 5.099 4.640 0.000 0.000 0.271 79 D C -1.095 175.165 176.300 -0.066 0.000 1.254 79 D CA -0.695 53.256 54.000 -0.082 0.000 0.810 79 D CB 1.354 42.031 40.800 -0.206 0.000 1.351 79 D HN -0.181 nan 8.370 nan 0.000 0.427 80 I N 0.200 120.716 120.570 -0.090 0.000 2.499 80 I HA 0.312 4.482 4.170 0.000 0.000 0.288 80 I C -1.043 175.040 176.117 -0.058 0.000 1.048 80 I CA -0.555 60.708 61.300 -0.061 0.000 1.062 80 I CB 1.866 39.834 38.000 -0.054 0.000 1.238 80 I HN 0.288 nan 8.210 nan 0.000 0.426 81 Q N 4.911 124.691 119.800 -0.034 0.000 2.365 81 Q HA 0.883 5.223 4.340 0.000 0.000 0.269 81 Q C -1.099 174.909 176.000 0.013 0.000 1.061 81 Q CA -0.802 54.991 55.803 -0.016 0.000 0.816 81 Q CB 3.082 31.807 28.738 -0.021 0.000 1.325 81 Q HN 0.731 nan 8.270 nan 0.000 0.446 82 A N 2.048 124.891 122.820 0.037 0.000 2.547 82 A HA 0.547 4.867 4.320 0.000 0.000 0.297 82 A C -1.469 176.164 177.584 0.082 0.000 1.056 82 A CA -0.742 51.326 52.037 0.052 0.000 0.688 82 A CB 1.602 20.634 19.000 0.055 0.000 1.282 82 A HN 0.664 nan 8.150 nan 0.000 0.400 83 E N 0.357 120.600 120.200 0.073 0.000 2.187 83 E HA 0.662 5.012 4.350 0.000 0.000 0.268 83 E C -0.463 176.180 176.600 0.072 0.000 0.896 83 E CA -0.593 55.866 56.400 0.098 0.000 0.766 83 E CB 2.241 31.984 29.700 0.071 0.000 1.142 83 E HN 0.970 nan 8.360 nan 0.000 0.408 84 A N 1.942 124.825 122.820 0.103 0.000 2.594 84 A HA 0.531 4.851 4.320 0.000 0.000 0.291 84 A C -0.653 176.929 177.584 -0.002 0.000 1.105 84 A CA -0.761 51.259 52.037 -0.029 0.000 0.694 84 A CB 1.709 20.595 19.000 -0.190 0.000 1.291 84 A HN 0.419 nan 8.150 nan 0.000 0.410 85 T N 2.230 116.735 114.554 -0.082 0.000 2.776 85 T HA 0.441 4.791 4.350 0.000 0.000 0.292 85 T C -0.264 174.359 174.700 -0.130 0.000 0.921 85 T CA 0.628 62.713 62.100 -0.025 0.000 1.038 85 T CB -1.005 67.844 68.868 -0.032 0.000 0.910 85 T HN 0.313 nan 8.240 nan 0.000 0.536 86 F N 3.621 123.562 119.950 -0.015 0.000 2.373 86 F HA 0.290 4.817 4.527 0.000 0.000 0.302 86 F C -0.985 174.806 175.800 -0.016 0.000 1.247 86 F CA -2.053 55.938 58.000 -0.016 0.000 1.169 86 F CB -0.007 38.987 39.000 -0.009 0.000 1.309 86 F HN 0.335 nan 8.300 nan 0.000 0.537 87 P HA -0.122 nan 4.420 nan 0.000 0.220 87 P C 0.099 177.448 177.300 0.082 0.000 1.148 87 P CA 1.385 64.537 63.100 0.087 0.000 0.803 87 P CB -0.042 31.701 31.700 0.072 0.000 0.782 88 D N -1.259 119.209 120.400 0.113 0.000 2.587 88 D HA 0.302 4.942 4.640 0.000 0.000 0.233 88 D C 0.860 177.207 176.300 0.078 0.000 1.213 88 D CA -0.303 53.739 54.000 0.071 0.000 0.827 88 D CB -0.522 40.300 40.800 0.037 0.000 1.006 88 D HN 0.126 nan 8.370 nan 0.000 0.490 89 G N -0.083 108.778 108.800 0.103 0.000 2.655 89 G HA2 -0.165 3.795 3.960 0.000 0.000 0.680 89 G HA3 -0.165 3.795 3.960 0.000 0.000 0.680 89 G C -0.281 174.708 174.900 0.148 0.000 1.302 89 G CA -0.565 44.588 45.100 0.089 0.000 0.872 89 G HN 0.224 nan 8.290 nan 0.000 0.540 90 T N 2.539 117.161 114.554 0.113 0.000 2.888 90 T HA 0.498 4.848 4.350 0.000 0.000 0.301 90 T C 0.295 175.083 174.700 0.147 0.000 1.001 90 T CA 0.252 62.439 62.100 0.145 0.000 1.147 90 T CB 0.643 69.561 68.868 0.083 0.000 0.931 90 T HN 0.609 nan 8.240 nan 0.000 0.541 91 K N 1.831 122.371 120.400 0.233 0.000 2.482 91 K HA 0.494 4.814 4.320 0.000 0.000 0.257 91 K C -1.068 175.616 176.600 0.140 0.000 0.969 91 K CA -1.048 55.281 56.287 0.069 0.000 0.842 91 K CB 2.364 34.703 32.500 -0.267 0.000 1.359 91 K HN 0.382 nan 8.250 nan 0.000 0.441 92 L N 1.331 122.583 121.223 0.048 0.000 2.275 92 L HA 0.401 4.741 4.340 0.000 0.000 0.288 92 L C -1.053 175.850 176.870 0.054 0.000 1.046 92 L CA -0.443 54.436 54.840 0.064 0.000 0.805 92 L CB 1.396 43.474 42.059 0.032 0.000 1.193 92 L HN 0.314 nan 8.230 nan 0.000 0.426 93 V N 4.175 124.149 119.914 0.101 0.000 2.459 93 V HA 0.550 4.670 4.120 0.000 0.000 0.295 93 V C -0.032 176.087 176.094 0.041 0.000 1.029 93 V CA -0.437 61.918 62.300 0.092 0.000 0.874 93 V CB 1.724 33.648 31.823 0.169 0.000 0.985 93 V HN 0.862 nan 8.190 nan 0.000 0.438 94 T N 4.237 118.796 114.554 0.009 0.000 2.809 94 T HA 0.482 4.832 4.350 0.000 0.000 0.284 94 T C -0.441 174.193 174.700 -0.110 0.000 0.992 94 T CA -0.343 61.699 62.100 -0.096 0.000 0.957 94 T CB 1.497 70.256 68.868 -0.182 0.000 0.942 94 T HN 0.325 nan 8.240 nan 0.000 0.439 95 V N 5.539 125.378 119.914 -0.124 0.000 2.333 95 V HA 0.274 4.394 4.120 0.000 0.000 0.274 95 V C 0.214 176.230 176.094 -0.129 0.000 1.028 95 V CA -0.882 61.385 62.300 -0.056 0.000 0.851 95 V CB 0.255 32.067 31.823 -0.017 0.000 1.000 95 V HN 0.843 nan 8.190 nan 0.000 0.456 96 H N 5.271 124.335 119.070 -0.010 0.000 2.646 96 H HA 0.218 4.774 4.556 0.000 0.000 0.325 96 H C 0.351 175.663 175.328 -0.027 0.000 1.075 96 H CA -0.414 55.627 56.048 -0.012 0.000 1.421 96 H CB 0.687 30.445 29.762 -0.007 0.000 1.461 96 H HN 0.646 nan 8.280 nan 0.000 0.525 97 N N 2.926 121.668 118.700 0.070 0.000 2.650 97 N HA -0.143 4.597 4.740 0.000 0.000 0.272 97 N C -1.757 173.743 175.510 -0.017 0.000 1.058 97 N CA 0.099 53.164 53.050 0.026 0.000 0.765 97 N CB -0.543 37.963 38.487 0.032 0.000 0.902 97 N HN 0.585 nan 8.380 nan 0.000 0.551 98 P HA -0.082 nan 4.420 nan 0.000 0.218 98 P C 0.672 177.912 177.300 -0.100 0.000 1.149 98 P CA 1.212 64.263 63.100 -0.081 0.000 0.817 98 P CB 0.465 32.116 31.700 -0.081 0.000 0.785 99 I N -0.551 119.980 120.570 -0.065 0.000 2.406 99 I HA 0.202 4.372 4.170 0.000 0.000 0.290 99 I C 0.403 176.498 176.117 -0.037 0.000 0.999 99 I CA -0.572 60.694 61.300 -0.057 0.000 1.124 99 I CB 1.926 39.901 38.000 -0.041 0.000 1.289 99 I HN -0.199 nan 8.210 nan 0.000 0.441 100 S N 0.000 115.680 115.700 -0.033 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 100 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517