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 1gao_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECI DCASCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.036 0.000 1.274 1 A CA 0.000 52.100 52.037 0.105 0.000 0.836 1 A CB 0.000 19.034 19.000 0.056 0.000 0.831 2 F N 0.738 120.697 119.950 0.016 0.000 2.397 2 F HA 0.646 5.171 4.527 -0.002 0.000 0.331 2 F C 0.347 176.173 175.800 0.045 0.000 1.090 2 F CA -0.216 57.806 58.000 0.037 0.000 1.065 2 F CB 2.149 41.158 39.000 0.015 0.000 1.184 2 F HN 0.365 nan 8.300 nan 0.000 0.499 3 V N 3.739 123.734 119.914 0.135 0.000 2.531 3 V HA 0.383 4.500 4.120 -0.004 0.000 0.301 3 V C -0.690 175.543 176.094 0.232 0.000 1.034 3 V CA -0.978 61.417 62.300 0.160 0.000 0.865 3 V CB 1.674 33.568 31.823 0.118 0.000 0.995 3 V HN 0.456 nan 8.190 nan 0.000 0.424 4 V N 4.320 124.369 119.914 0.225 0.000 2.546 4 V HA 0.568 4.685 4.120 -0.004 0.000 0.284 4 V C 0.761 177.017 176.094 0.271 0.000 1.050 4 V CA 0.033 62.458 62.300 0.208 0.000 0.981 4 V CB 1.397 33.232 31.823 0.020 0.000 0.990 4 V HN 1.079 nan 8.190 nan 0.000 0.474 5 T N -0.655 113.981 114.554 0.136 0.000 2.804 5 T HA 0.263 4.611 4.350 -0.004 0.000 0.272 5 T C 0.971 175.435 174.700 -0.393 0.000 0.986 5 T CA -0.198 61.664 62.100 -0.397 0.000 0.999 5 T CB 1.317 70.045 68.868 -0.234 0.000 1.307 5 T HN 0.583 nan 8.240 nan 0.000 0.586 6 D N 0.172 120.048 120.400 -0.874 0.000 2.149 6 D HA -0.202 4.436 4.640 -0.004 0.000 0.194 6 D C 1.579 177.890 176.300 0.018 0.000 1.001 6 D CA 1.508 55.323 54.000 -0.309 0.000 0.849 6 D CB -0.240 40.490 40.800 -0.116 0.000 0.939 6 D HN 0.497 nan 8.370 nan 0.000 0.449 7 N N -0.055 118.686 118.700 0.068 0.000 2.443 7 N HA -0.122 4.616 4.740 -0.004 0.000 0.184 7 N C 1.752 177.379 175.510 0.194 0.000 1.037 7 N CA 0.387 53.524 53.050 0.145 0.000 0.896 7 N CB -0.543 38.035 38.487 0.151 0.000 0.959 7 N HN 0.267 nan 8.380 nan 0.000 0.442 8 C N 0.079 119.535 119.300 0.261 0.000 2.448 8 C HA 0.177 4.635 4.460 -0.004 0.000 0.280 8 C C 0.815 175.997 174.990 0.319 0.000 1.398 8 C CA -0.468 58.733 59.018 0.306 0.000 1.774 8 C CB -1.197 26.750 27.740 0.346 0.000 1.888 8 C HN 0.253 nan 8.230 nan 0.000 0.519 9 I N 2.457 123.199 120.570 0.287 0.000 2.581 9 I HA 0.103 4.271 4.170 -0.004 0.000 0.285 9 I C 0.903 176.995 176.117 -0.042 0.000 1.129 9 I CA 0.593 61.965 61.300 0.121 0.000 1.397 9 I CB 0.100 38.081 38.000 -0.032 0.000 1.399 9 I HN 0.384 nan 8.210 nan 0.000 0.537 10 K N 2.505 122.835 120.400 -0.118 0.000 3.391 10 K HA -0.185 4.133 4.320 -0.004 0.000 0.307 10 K C 0.450 176.937 176.600 -0.188 0.000 1.304 10 K CA 0.591 56.709 56.287 -0.281 0.000 0.904 10 K CB -1.899 30.161 32.500 -0.733 0.000 1.293 10 K HN 0.779 nan 8.250 nan 0.000 0.470 11 C N 0.268 119.479 119.300 -0.148 0.000 2.463 11 C HA 0.105 4.563 4.460 -0.004 0.000 0.322 11 C C 1.099 175.837 174.990 -0.420 0.000 1.556 11 C CA 0.212 59.010 59.018 -0.366 0.000 2.225 11 C CB 0.062 27.602 27.740 -0.332 0.000 1.995 11 C HN 0.599 nan 8.230 nan 0.000 0.678 12 K N 0.560 120.853 120.400 -0.177 0.000 3.777 12 K HA -0.254 4.063 4.320 -0.004 0.000 0.276 12 K C -0.047 176.489 176.600 -0.106 0.000 0.877 12 K CA 0.192 56.427 56.287 -0.087 0.000 0.724 12 K CB -1.084 31.378 32.500 -0.063 0.000 1.589 12 K HN 0.686 nan 8.250 nan 0.000 0.444 13 Y N 0.377 120.657 120.300 -0.035 0.000 2.274 13 Y HA -0.202 4.346 4.550 -0.003 0.000 0.290 13 Y C 2.106 177.953 175.900 -0.089 0.000 1.145 13 Y CA 1.960 60.031 58.100 -0.049 0.000 1.203 13 Y CB -0.074 38.362 38.460 -0.041 0.000 0.984 13 Y HN 0.766 nan 8.280 nan 0.000 0.533 14 T N -3.329 111.240 114.554 0.025 0.000 4.543 14 T HA -0.289 4.058 4.350 -0.004 0.000 0.313 14 T C 0.657 175.277 174.700 -0.133 0.000 1.051 14 T CA 0.915 62.944 62.100 -0.119 0.000 2.160 14 T CB -1.910 66.890 68.868 -0.113 0.000 1.904 14 T HN 0.459 nan 8.240 nan 0.000 0.924 15 D N 0.640 120.989 120.400 -0.085 0.000 2.178 15 D HA -0.067 4.571 4.640 -0.004 0.000 0.202 15 D C 2.702 178.904 176.300 -0.163 0.000 0.974 15 D CA 1.543 55.479 54.000 -0.108 0.000 0.841 15 D CB -0.547 40.192 40.800 -0.102 0.000 0.953 15 D HN 0.961 nan 8.370 nan 0.000 0.478 16 C N 1.037 120.198 119.300 -0.231 0.000 2.385 16 C HA -0.160 4.297 4.460 -0.004 0.000 0.275 16 C C 2.871 177.617 174.990 -0.408 0.000 1.199 16 C CA 1.068 59.892 59.018 -0.324 0.000 1.782 16 C CB -1.685 25.741 27.740 -0.523 0.000 2.068 16 C HN 0.262 nan 8.230 nan 0.000 0.471 17 V N -0.611 118.994 119.914 -0.515 0.000 2.913 17 V HA -0.046 4.071 4.120 -0.004 0.000 0.260 17 V C 2.353 178.383 176.094 -0.106 0.000 1.098 17 V CA 2.187 64.288 62.300 -0.332 0.000 1.121 17 V CB -0.865 30.788 31.823 -0.283 0.000 0.714 17 V HN 0.541 nan 8.190 nan 0.000 0.487 18 E N 0.232 120.371 120.200 -0.102 0.000 2.358 18 E HA 0.068 4.416 4.350 -0.004 0.000 0.195 18 E C 1.978 178.559 176.600 -0.032 0.000 1.010 18 E CA 1.041 57.408 56.400 -0.056 0.000 0.856 18 E CB 0.638 30.303 29.700 -0.058 0.000 0.795 18 E HN 0.570 nan 8.360 nan 0.000 0.504 19 V N 0.216 120.115 119.914 -0.025 0.000 3.660 19 V HA 0.066 4.183 4.120 -0.004 0.000 0.276 19 V C 0.565 176.666 176.094 0.012 0.000 1.317 19 V CA -0.035 62.257 62.300 -0.014 0.000 1.097 19 V CB 0.374 32.179 31.823 -0.029 0.000 0.863 19 V HN 0.210 nan 8.190 nan 0.000 0.438 20 C N 3.857 123.194 119.300 0.061 0.000 2.555 20 C HA 0.358 4.816 4.460 -0.004 0.000 0.385 20 C C 0.169 175.182 174.990 0.040 0.000 1.296 20 C CA -1.107 57.965 59.018 0.089 0.000 1.757 20 C CB 0.628 28.510 27.740 0.238 0.000 2.445 20 C HN 0.483 nan 8.230 nan 0.000 0.571 21 P HA -0.072 nan 4.420 nan 0.000 0.223 21 P C 0.796 178.097 177.300 0.003 0.000 1.151 21 P CA 1.611 64.710 63.100 -0.000 0.000 0.787 21 P CB -0.072 31.620 31.700 -0.013 0.000 0.788 22 V N -5.027 114.891 119.914 0.006 0.000 3.477 22 V HA 0.300 4.418 4.120 -0.004 0.000 0.297 22 V C -0.303 175.799 176.094 0.014 0.000 1.433 22 V CA -0.243 62.060 62.300 0.005 0.000 1.052 22 V CB -0.972 30.848 31.823 -0.004 0.000 0.895 22 V HN -0.120 nan 8.190 nan 0.000 0.438 23 D N 1.214 121.632 120.400 0.029 0.000 2.697 23 D HA -0.203 4.435 4.640 -0.004 0.000 0.238 23 D C 0.814 177.106 176.300 -0.015 0.000 1.152 23 D CA 1.296 55.312 54.000 0.026 0.000 0.666 23 D CB -1.546 39.257 40.800 0.005 0.000 1.037 23 D HN 0.953 nan 8.370 nan 0.000 0.423 24 C N -1.443 117.843 119.300 -0.022 0.000 2.435 24 C HA 0.514 4.972 4.460 -0.004 0.000 0.326 24 C C 0.601 175.498 174.990 -0.155 0.000 1.328 24 C CA -1.069 57.947 59.018 -0.004 0.000 1.741 24 C CB -1.648 26.085 27.740 -0.011 0.000 1.998 24 C HN 0.189 nan 8.230 nan 0.000 0.585 25 F N 1.149 120.946 119.950 -0.254 0.000 2.420 25 F HA 0.572 5.096 4.527 -0.004 0.000 0.342 25 F C -0.053 175.365 175.800 -0.638 0.000 1.113 25 F CA -0.514 57.338 58.000 -0.247 0.000 1.059 25 F CB 0.954 39.868 39.000 -0.143 0.000 1.128 25 F HN 0.159 nan 8.300 nan 0.000 0.475 26 Y N 1.606 122.120 120.300 0.358 0.000 2.364 26 Y HA 0.264 4.812 4.550 -0.003 0.000 0.340 26 Y C -0.064 176.077 175.900 0.402 0.000 0.975 26 Y CA -1.051 57.259 58.100 0.351 0.000 1.089 26 Y CB 1.496 40.167 38.460 0.353 0.000 1.192 26 Y HN 0.459 nan 8.280 nan 0.000 0.454 27 E N 2.384 122.749 120.200 0.276 0.000 2.089 27 E HA 0.395 4.743 4.350 -0.004 0.000 0.284 27 E C -0.106 176.126 176.600 -0.614 0.000 1.023 27 E CA -0.371 55.996 56.400 -0.056 0.000 0.819 27 E CB 0.621 30.270 29.700 -0.084 0.000 1.076 27 E HN 0.935 nan 8.360 nan 0.000 0.396 28 G N 4.150 112.199 108.800 -1.251 0.000 2.502 28 G HA2 0.235 4.192 3.960 -0.004 0.000 0.305 28 G HA3 0.235 4.192 3.960 -0.004 0.000 0.305 28 G C -1.892 172.591 174.900 -0.694 0.000 1.190 28 G CA -1.275 42.681 45.100 -1.906 0.000 0.933 28 G HN 0.383 nan 8.290 nan 0.000 0.503 29 P HA -0.106 nan 4.420 nan 0.000 0.216 29 P C 0.885 178.100 177.300 -0.142 0.000 1.153 29 P CA 1.562 64.533 63.100 -0.214 0.000 0.858 29 P CB 0.230 31.850 31.700 -0.134 0.000 0.789 30 N N -3.159 115.489 118.700 -0.086 0.000 2.305 30 N HA 0.157 4.895 4.740 -0.004 0.000 0.248 30 N C -0.600 174.996 175.510 0.143 0.000 1.290 30 N CA -0.500 52.534 53.050 -0.026 0.000 0.873 30 N CB -0.447 38.002 38.487 -0.063 0.000 1.261 30 N HN 0.135 nan 8.380 nan 0.000 0.504 31 F N -0.297 119.602 119.950 -0.084 0.000 2.713 31 F HA 0.622 5.147 4.527 -0.003 0.000 0.311 31 F C -2.043 173.809 175.800 0.086 0.000 1.141 31 F CA -1.160 56.884 58.000 0.073 0.000 0.939 31 F CB 1.246 40.410 39.000 0.275 0.000 1.325 31 F HN -0.134 nan 8.300 nan 0.000 0.453 32 L N 3.737 124.740 121.223 -0.366 0.000 2.401 32 L HA 0.781 5.119 4.340 -0.004 0.000 0.266 32 L C -1.073 175.616 176.870 -0.302 0.000 0.991 32 L CA -0.761 53.992 54.840 -0.145 0.000 0.818 32 L CB 2.140 44.146 42.059 -0.088 0.000 1.321 32 L HN 0.465 nan 8.230 nan 0.000 0.413 33 V N 0.429 120.460 119.914 0.195 0.000 2.960 33 V HA 0.664 4.782 4.120 -0.004 0.000 0.315 33 V C -0.358 175.866 176.094 0.216 0.000 1.087 33 V CA -0.829 61.569 62.300 0.164 0.000 0.982 33 V CB 2.127 34.065 31.823 0.192 0.000 1.039 33 V HN 0.531 nan 8.190 nan 0.000 0.437 34 I N 2.519 123.123 120.570 0.056 0.000 2.339 34 I HA 0.341 4.509 4.170 -0.004 0.000 0.290 34 I C -0.123 176.029 176.117 0.058 0.000 0.994 34 I CA -0.529 60.694 61.300 -0.127 0.000 1.191 34 I CB 1.026 38.899 38.000 -0.212 0.000 1.343 34 I HN 0.771 nan 8.210 nan 0.000 0.458 35 H N 9.561 128.689 119.070 0.097 0.000 3.026 35 H HA 0.096 4.650 4.556 -0.004 0.000 0.289 35 H C -1.691 173.646 175.328 0.014 0.000 1.022 35 H CA -1.672 54.411 56.048 0.057 0.000 1.477 35 H CB 1.317 31.141 29.762 0.103 0.000 1.510 35 H HN 0.391 nan 8.280 nan 0.000 0.535 36 P HA -0.098 nan 4.420 nan 0.000 0.221 36 P C 0.599 178.001 177.300 0.170 0.000 1.150 36 P CA 0.758 63.931 63.100 0.121 0.000 0.800 36 P CB 0.690 32.407 31.700 0.028 0.000 0.787 37 D N 0.227 120.819 120.400 0.320 0.000 2.194 37 D HA -0.073 4.565 4.640 -0.004 0.000 0.204 37 D C 1.938 178.266 176.300 0.046 0.000 0.964 37 D CA 0.984 55.081 54.000 0.161 0.000 0.846 37 D CB -0.208 40.687 40.800 0.159 0.000 0.962 37 D HN 0.361 nan 8.370 nan 0.000 0.490 38 E N -0.210 119.999 120.200 0.015 0.000 2.190 38 E HA 0.013 4.361 4.350 -0.004 0.000 0.191 38 E C 0.767 177.375 176.600 0.013 0.000 0.978 38 E CA -0.069 56.307 56.400 -0.040 0.000 0.839 38 E CB 0.253 29.903 29.700 -0.083 0.000 0.787 38 E HN 0.086 nan 8.360 nan 0.000 0.473 39 C N 2.198 121.526 119.300 0.047 0.000 2.633 39 C HA 0.072 4.530 4.460 -0.004 0.000 0.415 39 C C 1.460 176.481 174.990 0.052 0.000 1.393 39 C CA -0.372 58.665 59.018 0.033 0.000 1.700 39 C CB -0.899 26.880 27.740 0.064 0.000 2.541 39 C HN 0.459 nan 8.230 nan 0.000 0.603 40 I N 1.899 122.485 120.570 0.026 0.000 3.884 40 I HA 0.331 4.499 4.170 -0.004 0.000 0.330 40 I C 0.467 176.609 176.117 0.041 0.000 1.451 40 I CA 0.020 61.338 61.300 0.029 0.000 1.165 40 I CB -0.508 37.495 38.000 0.006 0.000 1.097 40 I HN 0.573 nan 8.210 nan 0.000 0.404 41 D N 1.391 121.845 120.400 0.091 0.000 2.882 41 D HA -0.247 4.391 4.640 -0.004 0.000 0.229 41 D C 1.627 177.902 176.300 -0.043 0.000 1.167 41 D CA 1.269 55.357 54.000 0.147 0.000 0.759 41 D CB -1.218 39.728 40.800 0.242 0.000 1.088 41 D HN 0.846 nan 8.370 nan 0.000 0.425 42 C N -1.245 117.961 119.300 -0.157 0.000 2.446 42 C HA 0.432 4.889 4.460 -0.004 0.000 0.279 42 C C 2.038 176.867 174.990 -0.269 0.000 1.366 42 C CA 1.033 59.956 59.018 -0.159 0.000 1.763 42 C CB -0.514 27.157 27.740 -0.116 0.000 1.929 42 C HN 1.017 nan 8.230 nan 0.000 0.509 43 A N 0.407 122.862 122.820 -0.608 0.000 2.861 43 A HA -0.244 4.074 4.320 -0.004 0.000 0.261 43 A C 1.637 179.011 177.584 -0.350 0.000 1.351 43 A CA 1.206 52.775 52.037 -0.781 0.000 0.904 43 A CB -2.529 16.207 19.000 -0.440 0.000 1.076 43 A HN 0.835 nan 8.150 nan 0.000 0.729 44 S N -1.221 114.336 115.700 -0.238 0.000 2.400 44 S HA -0.255 4.213 4.470 -0.004 0.000 0.232 44 S C 2.165 176.710 174.600 -0.091 0.000 1.025 44 S CA 1.930 60.056 58.200 -0.123 0.000 0.993 44 S CB -0.812 62.339 63.200 -0.081 0.000 0.808 44 S HN 1.609 nan 8.310 nan 0.000 0.478 45 C N 1.230 120.480 119.300 -0.083 0.000 2.457 45 C HA 0.125 4.582 4.460 -0.004 0.000 0.278 45 C C 2.353 177.342 174.990 -0.003 0.000 1.309 45 C CA 0.281 59.305 59.018 0.009 0.000 1.735 45 C CB -1.224 26.632 27.740 0.192 0.000 1.992 45 C HN 0.522 nan 8.230 nan 0.000 0.493 46 E N 2.436 122.619 120.200 -0.028 0.000 2.058 46 E HA -0.178 4.170 4.350 -0.004 0.000 0.194 46 E C -0.303 176.274 176.600 -0.038 0.000 0.997 46 E CA 2.051 58.458 56.400 0.011 0.000 0.801 46 E CB -0.977 28.773 29.700 0.082 0.000 0.746 46 E HN 0.460 nan 8.360 nan 0.000 0.450 47 P HA -0.131 nan 4.420 nan 0.000 0.218 47 P C 0.743 178.001 177.300 -0.069 0.000 1.148 47 P CA 1.102 64.168 63.100 -0.057 0.000 0.822 47 P CB -0.013 31.658 31.700 -0.049 0.000 0.784 48 E N -1.407 118.753 120.200 -0.067 0.000 2.482 48 E HA -0.056 4.292 4.350 -0.004 0.000 0.196 48 E C 0.415 176.952 176.600 -0.105 0.000 1.047 48 E CA 0.228 56.577 56.400 -0.084 0.000 0.869 48 E CB -0.809 28.844 29.700 -0.078 0.000 0.836 48 E HN 0.189 nan 8.360 nan 0.000 0.520 49 C N 2.615 121.862 119.300 -0.089 0.000 2.322 49 C HA 0.235 4.692 4.460 -0.004 0.000 0.343 49 C C -1.242 173.662 174.990 -0.144 0.000 1.190 49 C CA -2.055 56.910 59.018 -0.088 0.000 1.704 49 C CB 0.124 27.847 27.740 -0.029 0.000 2.293 49 C HN 0.073 nan 8.230 nan 0.000 0.523 50 P HA -0.107 nan 4.420 nan 0.000 0.216 50 P C 1.422 178.619 177.300 -0.172 0.000 1.150 50 P CA 2.095 64.957 63.100 -0.398 0.000 0.843 50 P CB 0.067 31.175 31.700 -0.987 0.000 0.787 51 A N -0.928 121.895 122.820 0.005 0.000 2.067 51 A HA -0.159 4.159 4.320 -0.004 0.000 0.219 51 A C 0.993 178.620 177.584 0.072 0.000 1.158 51 A CA 0.846 52.990 52.037 0.178 0.000 0.661 51 A CB -0.944 18.229 19.000 0.287 0.000 0.801 51 A HN 0.077 nan 8.150 nan 0.000 0.452 52 Q N -2.739 117.055 119.800 -0.009 0.000 2.451 52 Q HA -0.266 4.072 4.340 -0.004 0.000 0.305 52 Q C 0.821 176.755 176.000 -0.110 0.000 1.345 52 Q CA 0.825 56.575 55.803 -0.088 0.000 0.854 52 Q CB -2.165 26.525 28.738 -0.081 0.000 1.162 52 Q HN 0.886 nan 8.270 nan 0.000 0.440 53 A N -0.849 121.961 122.820 -0.018 0.000 2.252 53 A HA 0.263 4.581 4.320 -0.004 0.000 0.213 53 A C 0.890 178.529 177.584 0.092 0.000 1.188 53 A CA -0.116 51.973 52.037 0.087 0.000 0.863 53 A CB 0.553 19.644 19.000 0.151 0.000 0.893 53 A HN 0.361 nan 8.150 nan 0.000 0.495 54 I N 0.427 120.987 120.570 -0.017 0.000 2.428 54 I HA 0.373 4.541 4.170 -0.004 0.000 0.289 54 I C -0.925 175.132 176.117 -0.101 0.000 1.019 54 I CA 0.061 61.413 61.300 0.088 0.000 1.351 54 I CB 0.780 38.884 38.000 0.174 0.000 1.412 54 I HN 0.129 nan 8.210 nan 0.000 0.513 55 F N 3.069 123.079 119.950 0.099 0.000 2.591 55 F HA 0.239 4.764 4.527 -0.003 0.000 0.309 55 F C 0.376 175.942 175.800 -0.390 0.000 1.098 55 F CA -0.817 57.160 58.000 -0.038 0.000 0.937 55 F CB 1.859 40.824 39.000 -0.059 0.000 1.250 55 F HN 0.329 nan 8.300 nan 0.000 0.447 56 S N 1.592 116.985 115.700 -0.513 0.000 2.552 56 S HA -0.037 4.431 4.470 -0.004 0.000 0.289 56 S C 1.300 175.645 174.600 -0.425 0.000 1.304 56 S CA 0.017 57.577 58.200 -1.067 0.000 1.063 56 S CB 0.660 63.536 63.200 -0.539 0.000 0.848 56 S HN 0.891 nan 8.310 nan 0.000 0.499 57 E N 2.572 122.547 120.200 -0.376 0.000 2.130 57 E HA -0.269 4.079 4.350 -0.004 0.000 0.196 57 E C 1.119 177.652 176.600 -0.111 0.000 0.998 57 E CA 2.118 58.421 56.400 -0.163 0.000 0.806 57 E CB -0.235 29.399 29.700 -0.109 0.000 0.738 57 E HN 0.999 nan 8.360 nan 0.000 0.459 58 D N -0.468 119.867 120.400 -0.107 0.000 2.317 58 D HA -0.164 4.474 4.640 -0.004 0.000 0.211 58 D C 1.182 177.448 176.300 -0.057 0.000 0.966 58 D CA 0.950 54.911 54.000 -0.065 0.000 0.876 58 D CB -0.138 40.637 40.800 -0.041 0.000 0.927 58 D HN 0.443 nan 8.370 nan 0.000 0.519 59 E N 0.695 120.862 120.200 -0.056 0.000 2.569 59 E HA 0.150 4.498 4.350 -0.004 0.000 0.205 59 E C -0.402 176.119 176.600 -0.132 0.000 1.006 59 E CA -0.461 55.927 56.400 -0.021 0.000 0.985 59 E CB 0.482 30.232 29.700 0.082 0.000 1.060 59 E HN -0.000 nan 8.360 nan 0.000 0.460 60 V N 3.277 123.060 119.914 -0.218 0.000 2.521 60 V HA 0.117 4.234 4.120 -0.004 0.000 0.286 60 V C -1.931 173.914 176.094 -0.415 0.000 1.034 60 V CA -1.311 60.713 62.300 -0.459 0.000 1.045 60 V CB 0.590 32.286 31.823 -0.211 0.000 0.974 60 V HN 0.261 nan 8.190 nan 0.000 0.480 61 P HA -0.048 nan 4.420 nan 0.000 0.264 61 P C 0.949 178.147 177.300 -0.169 0.000 1.179 61 P CA 0.168 63.070 63.100 -0.330 0.000 0.763 61 P CB 0.522 32.009 31.700 -0.355 0.000 0.806 62 E N 2.865 123.004 120.200 -0.102 0.000 2.097 62 E HA -0.267 4.081 4.350 -0.004 0.000 0.196 62 E C 0.878 177.458 176.600 -0.033 0.000 1.000 62 E CA 1.965 58.331 56.400 -0.057 0.000 0.804 62 E CB -0.284 29.393 29.700 -0.040 0.000 0.740 62 E HN 0.529 nan 8.360 nan 0.000 0.454 63 D N -1.150 119.234 120.400 -0.027 0.000 2.349 63 D HA -0.092 4.545 4.640 -0.004 0.000 0.224 63 D C 1.389 177.720 176.300 0.051 0.000 1.029 63 D CA 0.272 54.276 54.000 0.007 0.000 0.879 63 D CB -0.247 40.559 40.800 0.010 0.000 0.906 63 D HN 0.243 nan 8.370 nan 0.000 0.528 64 M N -0.120 119.508 119.600 0.047 0.000 2.502 64 M HA 0.128 4.606 4.480 -0.004 0.000 0.351 64 M C 0.957 177.414 176.300 0.261 0.000 1.118 64 M CA -0.291 55.129 55.300 0.200 0.000 0.952 64 M CB 0.934 33.553 32.600 0.032 0.000 1.424 64 M HN -0.188 nan 8.290 nan 0.000 0.529 65 Q N 0.885 120.744 119.800 0.098 0.000 2.234 65 Q HA -0.191 4.147 4.340 -0.004 0.000 0.206 65 Q C 1.137 177.170 176.000 0.055 0.000 0.980 65 Q CA 1.607 57.444 55.803 0.056 0.000 0.869 65 Q CB -0.146 28.594 28.738 0.004 0.000 0.912 65 Q HN 0.573 nan 8.270 nan 0.000 0.436 66 E N -0.098 120.110 120.200 0.014 0.000 2.160 66 E HA -0.154 4.194 4.350 -0.004 0.000 0.195 66 E C 1.563 178.063 176.600 -0.167 0.000 0.991 66 E CA 0.866 57.183 56.400 -0.137 0.000 0.810 66 E CB -0.463 29.053 29.700 -0.306 0.000 0.742 66 E HN 0.347 nan 8.360 nan 0.000 0.466 67 F N 0.311 120.262 119.950 0.001 0.000 2.333 67 F HA -0.067 4.458 4.527 -0.004 0.000 0.300 67 F C 1.883 177.712 175.800 0.048 0.000 1.083 67 F CA 0.649 58.681 58.000 0.052 0.000 1.395 67 F CB -0.255 38.809 39.000 0.107 0.000 1.056 67 F HN 0.004 nan 8.300 nan 0.000 0.529 68 I N -0.357 120.312 120.570 0.165 0.000 2.113 68 I HA -0.348 3.820 4.170 -0.004 0.000 0.238 68 I C 2.614 178.748 176.117 0.027 0.000 1.070 68 I CA 1.634 62.982 61.300 0.080 0.000 1.332 68 I CB -0.612 37.407 38.000 0.032 0.000 1.044 68 I HN 0.169 nan 8.210 nan 0.000 0.402 69 Q N 0.931 120.724 119.800 -0.012 0.000 2.084 69 Q HA -0.188 4.149 4.340 -0.004 0.000 0.202 69 Q C 2.423 178.378 176.000 -0.075 0.000 0.978 69 Q CA 1.398 57.169 55.803 -0.054 0.000 0.844 69 Q CB 0.011 28.706 28.738 -0.071 0.000 0.898 69 Q HN 0.511 nan 8.270 nan 0.000 0.426 70 L N 0.668 121.845 121.223 -0.077 0.000 2.083 70 L HA -0.223 4.115 4.340 -0.004 0.000 0.209 70 L C 2.202 179.047 176.870 -0.041 0.000 1.083 70 L CA 1.017 55.800 54.840 -0.094 0.000 0.752 70 L CB -0.516 41.459 42.059 -0.140 0.000 0.899 70 L HN 0.379 nan 8.230 nan 0.000 0.433 71 N N -0.172 118.561 118.700 0.054 0.000 2.142 71 N HA -0.158 4.580 4.740 -0.004 0.000 0.186 71 N C 1.884 177.336 175.510 -0.097 0.000 1.023 71 N CA 1.333 54.409 53.050 0.044 0.000 0.852 71 N CB 0.027 38.575 38.487 0.102 0.000 0.998 71 N HN 0.309 nan 8.380 nan 0.000 0.424 72 A N 1.834 124.587 122.820 -0.112 0.000 1.877 72 A HA -0.146 4.171 4.320 -0.004 0.000 0.216 72 A C 2.070 179.509 177.584 -0.243 0.000 1.186 72 A CA 1.261 53.183 52.037 -0.192 0.000 0.620 72 A CB -0.263 18.658 19.000 -0.131 0.000 0.822 72 A HN 0.188 nan 8.150 nan 0.000 0.443 73 E N 0.056 120.131 120.200 -0.207 0.000 2.047 73 E HA -0.084 4.264 4.350 -0.004 0.000 0.191 73 E C 2.037 178.448 176.600 -0.315 0.000 0.987 73 E CA 0.972 57.235 56.400 -0.228 0.000 0.799 73 E CB -0.433 29.151 29.700 -0.194 0.000 0.752 73 E HN 0.672 nan 8.360 nan 0.000 0.449 74 L N 0.381 121.355 121.223 -0.416 0.000 2.313 74 L HA 0.012 4.350 4.340 -0.004 0.000 0.214 74 L C 2.356 178.878 176.870 -0.580 0.000 1.119 74 L CA 0.628 55.023 54.840 -0.742 0.000 0.809 74 L CB -0.356 40.991 42.059 -1.187 0.000 0.933 74 L HN 0.018 nan 8.230 nan 0.000 0.449 75 A N -0.387 122.216 122.820 -0.362 0.000 2.014 75 A HA -0.116 4.201 4.320 -0.004 0.000 0.218 75 A C 2.117 179.413 177.584 -0.480 0.000 1.163 75 A CA 0.993 52.827 52.037 -0.339 0.000 0.652 75 A CB -0.151 18.618 19.000 -0.385 0.000 0.808 75 A HN 0.269 nan 8.150 nan 0.000 0.449 76 E N -0.267 119.710 120.200 -0.371 0.000 2.274 76 E HA -0.075 4.272 4.350 -0.004 0.000 0.194 76 E C 1.877 178.388 176.600 -0.148 0.000 0.996 76 E CA 1.551 57.806 56.400 -0.242 0.000 0.840 76 E CB -0.041 29.546 29.700 -0.189 0.000 0.772 76 E HN 0.674 nan 8.360 nan 0.000 0.491 77 V N -4.385 115.447 119.914 -0.138 0.000 3.612 77 V HA 0.243 4.361 4.120 -0.004 0.000 0.268 77 V C 0.484 176.706 176.094 0.214 0.000 1.365 77 V CA -0.497 61.800 62.300 -0.004 0.000 1.044 77 V CB -0.056 31.749 31.823 -0.030 0.000 0.820 77 V HN -0.059 nan 8.190 nan 0.000 0.444 78 W N 2.813 124.154 121.300 0.067 0.000 2.313 78 W HA 0.627 5.285 4.660 -0.004 0.000 0.328 78 W C -2.176 174.494 176.519 0.252 0.000 1.197 78 W CA -2.910 54.527 57.345 0.153 0.000 1.235 78 W CB 0.163 29.746 29.460 0.204 0.000 1.158 78 W HN 0.064 nan 8.180 nan 0.000 0.578 79 P HA -0.042 nan 4.420 nan 0.000 0.272 79 P C -0.296 177.226 177.300 0.370 0.000 1.240 79 P CA -0.185 63.112 63.100 0.329 0.000 0.791 79 P CB 0.935 32.734 31.700 0.165 0.000 0.978 80 N N 0.889 119.731 118.700 0.237 0.000 2.514 80 N HA 0.246 4.984 4.740 -0.004 0.000 0.277 80 N C -0.744 174.715 175.510 -0.084 0.000 1.126 80 N CA -0.472 52.525 53.050 -0.089 0.000 0.978 80 N CB 0.414 38.885 38.487 -0.027 0.000 1.106 80 N HN 0.364 nan 8.380 nan 0.000 0.461 81 I N 3.500 123.976 120.570 -0.157 0.000 2.382 81 I HA 0.139 4.306 4.170 -0.004 0.000 0.286 81 I C 1.119 177.189 176.117 -0.079 0.000 1.002 81 I CA -0.251 60.996 61.300 -0.088 0.000 1.135 81 I CB 1.309 39.262 38.000 -0.078 0.000 1.288 81 I HN 0.698 nan 8.210 nan 0.000 0.448 82 T N 1.593 116.112 114.554 -0.058 0.000 2.978 82 T HA 0.318 4.666 4.350 -0.004 0.000 0.248 82 T C 0.547 175.220 174.700 -0.046 0.000 1.018 82 T CA -0.055 62.020 62.100 -0.040 0.000 1.026 82 T CB 0.046 68.898 68.868 -0.026 0.000 1.032 82 T HN 0.506 nan 8.240 nan 0.000 0.485 83 E N 1.388 121.557 120.200 -0.051 0.000 2.204 83 E HA 0.428 4.776 4.350 -0.004 0.000 0.276 83 E C -0.555 176.005 176.600 -0.067 0.000 0.974 83 E CA -0.683 55.686 56.400 -0.051 0.000 0.815 83 E CB 1.502 31.180 29.700 -0.038 0.000 1.119 83 E HN 0.195 nan 8.360 nan 0.000 0.393 84 K N 3.193 123.554 120.400 -0.065 0.000 2.350 84 K HA 0.073 4.390 4.320 -0.004 0.000 0.279 84 K C -0.304 176.267 176.600 -0.049 0.000 1.027 84 K CA -0.037 56.209 56.287 -0.068 0.000 0.969 84 K CB 0.448 32.912 32.500 -0.059 0.000 0.954 84 K HN 0.493 nan 8.250 nan 0.000 0.474 85 K N 2.453 122.825 120.400 -0.047 0.000 2.279 85 K HA 0.329 4.647 4.320 -0.004 0.000 0.238 85 K C -0.851 175.738 176.600 -0.019 0.000 1.084 85 K CA -0.984 55.282 56.287 -0.034 0.000 0.885 85 K CB 0.802 33.276 32.500 -0.043 0.000 1.319 85 K HN 0.362 nan 8.250 nan 0.000 0.494 86 D N 1.859 122.251 120.400 -0.013 0.000 2.341 86 D HA 0.250 4.888 4.640 -0.004 0.000 0.245 86 D C -2.044 174.254 176.300 -0.003 0.000 1.106 86 D CA -0.965 53.036 54.000 0.003 0.000 0.905 86 D CB 1.084 41.884 40.800 0.000 0.000 1.202 86 D HN 0.283 nan 8.370 nan 0.000 0.426 87 P HA 0.060 nan 4.420 nan 0.000 0.271 87 P C 0.075 177.322 177.300 -0.088 0.000 1.244 87 P CA -0.309 62.758 63.100 -0.055 0.000 0.793 87 P CB 0.640 32.309 31.700 -0.053 0.000 0.984 88 L N 2.086 123.219 121.223 -0.150 0.000 2.461 88 L HA 0.062 4.400 4.340 -0.004 0.000 0.272 88 L C -1.143 175.691 176.870 -0.061 0.000 1.197 88 L CA -1.216 53.561 54.840 -0.105 0.000 0.836 88 L CB 0.153 42.133 42.059 -0.131 0.000 1.105 88 L HN 0.366 nan 8.230 nan 0.000 0.477 89 P HA -0.175 nan 4.420 nan 0.000 0.216 89 P C -0.088 177.235 177.300 0.038 0.000 1.154 89 P CA 1.354 64.460 63.100 0.009 0.000 0.865 89 P CB 0.140 31.848 31.700 0.013 0.000 0.789 90 D N -2.150 118.303 120.400 0.087 0.000 2.670 90 D HA 0.269 4.907 4.640 -0.004 0.000 0.255 90 D C 1.216 177.630 176.300 0.190 0.000 1.286 90 D CA -0.246 53.837 54.000 0.138 0.000 0.830 90 D CB -0.452 40.468 40.800 0.200 0.000 1.065 90 D HN 0.026 nan 8.370 nan 0.000 0.486 91 A N 1.675 124.537 122.820 0.070 0.000 1.917 91 A HA -0.281 4.037 4.320 -0.004 0.000 0.219 91 A C 2.071 179.696 177.584 0.069 0.000 1.182 91 A CA 1.817 53.840 52.037 -0.025 0.000 0.633 91 A CB -0.516 18.282 19.000 -0.336 0.000 0.819 91 A HN 0.411 nan 8.150 nan 0.000 0.448 92 E N -0.325 119.942 120.200 0.112 0.000 2.418 92 E HA -0.131 4.216 4.350 -0.004 0.000 0.197 92 E C 0.805 177.459 176.600 0.090 0.000 1.026 92 E CA 1.100 57.591 56.400 0.152 0.000 0.862 92 E CB -0.178 29.604 29.700 0.138 0.000 0.799 92 E HN 0.612 nan 8.360 nan 0.000 0.518 93 D N 0.688 121.109 120.400 0.034 0.000 2.149 93 D HA -0.094 4.544 4.640 -0.004 0.000 0.206 93 D C 1.331 177.573 176.300 -0.097 0.000 0.967 93 D CA 0.752 54.700 54.000 -0.087 0.000 0.848 93 D CB -0.438 40.228 40.800 -0.223 0.000 0.998 93 D HN 0.365 nan 8.370 nan 0.000 0.474 94 W N 1.818 123.123 121.300 0.008 0.000 2.425 94 W HA -0.072 4.585 4.660 -0.005 0.000 0.277 94 W C 0.808 177.351 176.519 0.041 0.000 1.231 94 W CA -0.203 57.150 57.345 0.015 0.000 1.248 94 W CB -0.027 29.425 29.460 -0.012 0.000 1.117 94 W HN -0.178 nan 8.180 nan 0.000 0.568 95 D N -0.049 120.512 120.400 0.267 0.000 2.451 95 D HA 0.134 4.772 4.640 -0.004 0.000 0.254 95 D C 1.216 177.618 176.300 0.169 0.000 1.204 95 D CA 1.810 55.946 54.000 0.225 0.000 0.896 95 D CB 0.545 41.494 40.800 0.249 0.000 1.136 95 D HN 0.292 nan 8.370 nan 0.000 0.499 96 G N 2.575 111.475 108.800 0.166 0.000 2.213 96 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.236 96 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.236 96 G C 0.396 175.374 174.900 0.130 0.000 0.991 96 G CA 0.091 45.267 45.100 0.126 0.000 0.629 96 G HN 0.576 nan 8.290 nan 0.000 0.517 97 V N 3.127 123.148 119.914 0.179 0.000 2.479 97 V HA 0.265 4.383 4.120 -0.004 0.000 0.281 97 V C 1.063 177.279 176.094 0.204 0.000 1.031 97 V CA 0.112 62.533 62.300 0.201 0.000 1.038 97 V CB 1.058 33.089 31.823 0.347 0.000 0.981 97 V HN 0.337 nan 8.190 nan 0.000 0.478 98 K N 3.282 123.773 120.400 0.152 0.000 2.138 98 K HA 0.406 4.723 4.320 -0.004 0.000 0.251 98 K C 1.170 177.853 176.600 0.138 0.000 1.015 98 K CA 0.325 56.689 56.287 0.129 0.000 0.917 98 K CB 0.486 33.042 32.500 0.093 0.000 1.021 98 K HN 1.021 nan 8.250 nan 0.000 0.485 99 G N 1.759 110.627 108.800 0.112 0.000 2.305 99 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.287 99 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.287 99 G C 0.436 175.379 174.900 0.071 0.000 1.036 99 G CA 0.555 45.708 45.100 0.088 0.000 0.887 99 G HN 0.666 nan 8.290 nan 0.000 0.505 100 K N -0.882 119.586 120.400 0.112 0.000 2.555 100 K HA 0.114 4.432 4.320 -0.004 0.000 0.193 100 K C 2.432 179.038 176.600 0.009 0.000 1.032 100 K CA 0.654 56.999 56.287 0.097 0.000 1.004 100 K CB 0.014 32.581 32.500 0.112 0.000 0.804 100 K HN 0.428 nan 8.250 nan 0.000 0.496 101 L N 2.428 123.671 121.223 0.033 0.000 2.043 101 L HA -0.286 4.052 4.340 -0.004 0.000 0.212 101 L C 2.394 179.192 176.870 -0.120 0.000 1.075 101 L CA 1.853 56.679 54.840 -0.024 0.000 0.752 101 L CB -0.637 41.416 42.059 -0.010 0.000 0.891 101 L HN 0.274 nan 8.230 nan 0.000 0.432 102 Q N -1.933 117.761 119.800 -0.178 0.000 2.197 102 Q HA -0.247 4.090 4.340 -0.004 0.000 0.207 102 Q C 1.061 176.910 176.000 -0.252 0.000 0.984 102 Q CA 2.016 57.665 55.803 -0.255 0.000 0.869 102 Q CB -0.755 27.767 28.738 -0.361 0.000 0.906 102 Q HN 0.618 nan 8.270 nan 0.000 0.426 103 H N -0.227 118.802 119.070 -0.069 0.000 2.517 103 H HA 0.220 4.773 4.556 -0.004 0.000 0.282 103 H C -0.136 175.128 175.328 -0.107 0.000 1.023 103 H CA -0.526 55.462 56.048 -0.101 0.000 1.169 103 H CB 0.153 29.811 29.762 -0.174 0.000 1.454 103 H HN 0.172 nan 8.280 nan 0.000 0.556 104 L N 2.474 123.681 121.223 -0.028 0.000 2.462 104 L HA 0.059 4.397 4.340 -0.004 0.000 0.272 104 L C 0.269 177.161 176.870 0.036 0.000 1.166 104 L CA 0.062 54.880 54.840 -0.036 0.000 0.880 104 L CB 0.374 42.363 42.059 -0.117 0.000 1.142 104 L HN 0.069 nan 8.230 nan 0.000 0.473 105 E N 3.986 124.232 120.200 0.076 0.000 2.134 105 E HA 0.292 4.639 4.350 -0.004 0.000 0.278 105 E C -0.389 176.344 176.600 0.222 0.000 0.959 105 E CA -0.854 55.603 56.400 0.095 0.000 0.783 105 E CB 1.324 31.043 29.700 0.030 0.000 1.095 105 E HN 0.410 nan 8.360 nan 0.000 0.399 106 R N 0.000 120.637 120.500 0.229 0.000 2.786 106 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 106 R CA 0.000 56.315 56.100 0.358 0.000 0.921 106 R CB 0.000 30.418 30.300 0.197 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535