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 2qou_1_O DATA FIRST_RESID 2 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.541 174.600 -0.099 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 2 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 3 L N 1.696 122.875 121.223 -0.074 0.000 2.271 3 L HA 0.924 5.265 4.340 0.000 0.000 0.265 3 L C -0.352 176.486 176.870 -0.054 0.000 1.013 3 L CA -0.192 54.598 54.840 -0.084 0.000 0.820 3 L CB 1.890 43.917 42.059 -0.053 0.000 1.352 3 L HN 0.905 nan 8.230 nan 0.000 0.443 4 S N -1.455 114.220 115.700 -0.041 0.000 2.537 4 S HA 0.409 4.879 4.470 0.000 0.000 0.301 4 S C 0.977 175.572 174.600 -0.008 0.000 1.092 4 S CA 0.135 58.323 58.200 -0.020 0.000 1.048 4 S CB 1.147 64.340 63.200 -0.012 0.000 1.053 4 S HN 0.940 nan 8.310 nan 0.000 0.501 5 T N 0.457 115.008 114.554 -0.004 0.000 2.565 5 T HA -0.310 4.040 4.350 0.000 0.000 0.265 5 T C 1.463 176.167 174.700 0.006 0.000 1.082 5 T CA 2.063 64.164 62.100 0.001 0.000 1.173 5 T CB -1.185 67.684 68.868 0.002 0.000 0.864 5 T HN 0.786 nan 8.240 nan 0.000 0.425 6 E N 2.226 122.430 120.200 0.008 0.000 2.007 6 E HA -0.121 4.229 4.350 0.000 0.000 0.203 6 E C 2.548 179.157 176.600 0.016 0.000 1.020 6 E CA 1.921 58.328 56.400 0.012 0.000 0.845 6 E CB -1.172 28.536 29.700 0.013 0.000 0.779 6 E HN 0.606 nan 8.360 nan 0.000 0.466 7 A N -0.289 122.541 122.820 0.017 0.000 1.915 7 A HA -0.319 4.002 4.320 0.000 0.000 0.220 7 A C 2.467 180.066 177.584 0.025 0.000 1.198 7 A CA 3.012 55.063 52.037 0.024 0.000 0.647 7 A CB -1.562 17.450 19.000 0.020 0.000 0.825 7 A HN 0.504 nan 8.150 nan 0.000 0.456 8 T N 0.383 114.945 114.554 0.015 0.000 2.545 8 T HA -0.041 4.310 4.350 0.000 0.000 0.261 8 T C 2.269 176.985 174.700 0.025 0.000 1.097 8 T CA 2.143 64.253 62.100 0.016 0.000 1.189 8 T CB -0.948 67.924 68.868 0.006 0.000 0.863 8 T HN 0.760 nan 8.240 nan 0.000 0.405 9 A N 1.663 124.495 122.820 0.020 0.000 1.971 9 A HA -0.280 4.040 4.320 0.000 0.000 0.222 9 A C 2.180 179.781 177.584 0.029 0.000 1.182 9 A CA 2.515 54.566 52.037 0.022 0.000 0.649 9 A CB -0.733 18.277 19.000 0.016 0.000 0.818 9 A HN 0.429 nan 8.150 nan 0.000 0.458 10 K N -0.418 119.999 120.400 0.029 0.000 1.969 10 K HA -0.120 4.200 4.320 0.000 0.000 0.216 10 K C 1.717 178.346 176.600 0.049 0.000 1.048 10 K CA 1.778 58.084 56.287 0.032 0.000 0.948 10 K CB -0.603 31.915 32.500 0.031 0.000 0.726 10 K HN 0.360 nan 8.250 nan 0.000 0.442 11 I N 0.354 120.964 120.570 0.067 0.000 2.335 11 I HA -0.204 3.967 4.170 0.000 0.000 0.251 11 I C 1.665 177.863 176.117 0.134 0.000 1.129 11 I CA 1.080 62.449 61.300 0.114 0.000 1.402 11 I CB -0.125 37.943 38.000 0.114 0.000 1.069 11 I HN 0.052 nan 8.210 nan 0.000 0.424 12 V N 0.123 120.089 119.914 0.087 0.000 2.287 12 V HA -0.324 3.797 4.120 0.000 0.000 0.248 12 V C 2.564 178.711 176.094 0.089 0.000 1.053 12 V CA 2.351 64.700 62.300 0.081 0.000 1.027 12 V CB -0.931 30.921 31.823 0.048 0.000 0.646 12 V HN 0.507 nan 8.190 nan 0.000 0.447 13 S N -0.590 115.147 115.700 0.061 0.000 2.345 13 S HA -0.184 4.286 4.470 0.000 0.000 0.219 13 S C 1.835 176.454 174.600 0.032 0.000 1.031 13 S CA 1.336 59.561 58.200 0.042 0.000 0.984 13 S CB -0.372 62.841 63.200 0.022 0.000 0.874 13 S HN 0.685 nan 8.310 nan 0.000 0.451 14 E N -0.169 120.043 120.200 0.019 0.000 2.273 14 E HA -0.139 4.211 4.350 0.000 0.000 0.198 14 E C 0.874 177.381 176.600 -0.154 0.000 1.002 14 E CA 1.079 57.441 56.400 -0.064 0.000 0.828 14 E CB -0.139 29.527 29.700 -0.057 0.000 0.747 14 E HN 0.528 nan 8.360 nan 0.000 0.491 15 F N -0.678 119.277 119.950 0.009 0.000 2.767 15 F HA 0.242 4.769 4.527 -0.000 0.000 0.323 15 F C 1.199 177.007 175.800 0.013 0.000 1.091 15 F CA -0.525 57.481 58.000 0.011 0.000 1.192 15 F CB 1.218 40.225 39.000 0.011 0.000 1.056 15 F HN -0.138 nan 8.300 nan 0.000 0.571 16 G N 0.461 109.364 108.800 0.171 0.000 2.406 16 G HA2 0.087 4.047 3.960 0.000 0.000 0.251 16 G HA3 0.087 4.047 3.960 0.000 0.000 0.251 16 G C 0.833 175.783 174.900 0.084 0.000 1.271 16 G CA -0.388 44.780 45.100 0.113 0.000 0.859 16 G HN 0.015 nan 8.290 nan 0.000 0.540 17 R N 0.784 121.332 120.500 0.079 0.000 2.261 17 R HA -0.080 4.260 4.340 0.000 0.000 0.236 17 R C 0.362 176.685 176.300 0.039 0.000 1.141 17 R CA 1.670 57.806 56.100 0.060 0.000 1.001 17 R CB -0.388 29.946 30.300 0.056 0.000 0.866 17 R HN 0.920 nan 8.270 nan 0.000 0.468 18 D N -3.454 116.967 120.400 0.035 0.000 3.213 18 D HA 0.174 4.814 4.640 0.000 0.000 0.357 18 D C -1.479 174.835 176.300 0.022 0.000 1.446 18 D CA -0.545 53.469 54.000 0.023 0.000 0.893 18 D CB -0.105 40.707 40.800 0.020 0.000 1.466 18 D HN -0.077 nan 8.370 nan 0.000 0.541 19 A N 0.568 123.398 122.820 0.016 0.000 2.438 19 A HA 0.504 4.824 4.320 0.000 0.000 0.280 19 A C 0.291 177.885 177.584 0.017 0.000 1.160 19 A CA 0.877 52.922 52.037 0.015 0.000 0.821 19 A CB -1.584 17.422 19.000 0.010 0.000 1.101 19 A HN 1.291 nan 8.150 nan 0.000 0.515 20 N N 2.369 121.080 118.700 0.020 0.000 3.734 20 N HA -0.134 4.606 4.740 0.000 0.000 0.293 20 N C -0.783 174.740 175.510 0.022 0.000 2.048 20 N CA 1.170 54.232 53.050 0.020 0.000 2.515 20 N CB -0.362 38.134 38.487 0.014 0.000 0.580 20 N HN 0.984 nan 8.380 nan 0.000 0.627 21 D N 0.709 121.124 120.400 0.025 0.000 4.570 21 D HA -0.017 4.623 4.640 0.000 0.000 0.218 21 D C 0.863 177.179 176.300 0.027 0.000 1.436 21 D CA 0.252 54.267 54.000 0.026 0.000 0.881 21 D CB -1.162 39.657 40.800 0.031 0.000 1.344 21 D HN 0.656 nan 8.370 nan 0.000 0.934 22 T N -2.400 112.167 114.554 0.022 0.000 2.680 22 T HA -0.220 4.130 4.350 0.000 0.000 0.268 22 T C 2.197 176.904 174.700 0.011 0.000 1.033 22 T CA 2.016 64.127 62.100 0.018 0.000 1.152 22 T CB -0.947 67.928 68.868 0.011 0.000 0.859 22 T HN 0.309 nan 8.240 nan 0.000 0.452 23 G N 1.285 110.089 108.800 0.007 0.000 2.475 23 G HA2 -0.138 3.823 3.960 0.000 0.000 0.220 23 G HA3 -0.138 3.823 3.960 0.000 0.000 0.220 23 G C 0.851 175.753 174.900 0.004 0.000 1.125 23 G CA 0.754 45.853 45.100 -0.002 0.000 0.755 23 G HN 0.739 nan 8.290 nan 0.000 0.565 24 S N 0.242 115.955 115.700 0.021 0.000 2.642 24 S HA 0.051 4.521 4.470 0.000 0.000 0.308 24 S C 1.950 176.568 174.600 0.030 0.000 1.255 24 S CA 0.764 58.986 58.200 0.037 0.000 1.057 24 S CB 0.349 63.582 63.200 0.055 0.000 0.785 24 S HN 0.410 nan 8.310 nan 0.000 0.500 25 T N 5.371 119.952 114.554 0.045 0.000 2.570 25 T HA -0.206 4.144 4.350 0.000 0.000 0.266 25 T C 1.574 176.280 174.700 0.010 0.000 1.071 25 T CA 2.046 64.173 62.100 0.045 0.000 1.172 25 T CB -0.655 68.287 68.868 0.122 0.000 0.864 25 T HN 0.821 nan 8.240 nan 0.000 0.421 26 E N 0.487 120.696 120.200 0.014 0.000 2.108 26 E HA -0.173 4.178 4.350 0.000 0.000 0.203 26 E C 2.382 178.903 176.600 -0.131 0.000 1.022 26 E CA 1.477 57.829 56.400 -0.079 0.000 0.823 26 E CB -0.586 29.148 29.700 0.058 0.000 0.744 26 E HN 0.286 nan 8.360 nan 0.000 0.456 27 V N 1.392 121.299 119.914 -0.012 0.000 2.220 27 V HA -0.346 3.774 4.120 0.000 0.000 0.246 27 V C 2.417 178.489 176.094 -0.038 0.000 1.049 27 V CA 2.159 64.460 62.300 0.003 0.000 1.003 27 V CB -0.755 31.089 31.823 0.036 0.000 0.634 27 V HN 0.297 nan 8.190 nan 0.000 0.444 28 Q N -0.442 119.339 119.800 -0.032 0.000 2.012 28 Q HA -0.270 4.070 4.340 0.000 0.000 0.211 28 Q C 2.307 178.274 176.000 -0.056 0.000 1.009 28 Q CA 2.752 58.532 55.803 -0.037 0.000 0.866 28 Q CB -0.656 28.060 28.738 -0.036 0.000 0.945 28 Q HN 0.576 nan 8.270 nan 0.000 0.414 29 V N 1.150 121.018 119.914 -0.077 0.000 2.277 29 V HA -0.385 3.736 4.120 0.000 0.000 0.253 29 V C 2.344 178.367 176.094 -0.119 0.000 1.067 29 V CA 2.043 64.284 62.300 -0.098 0.000 1.047 29 V CB -1.402 30.339 31.823 -0.136 0.000 0.649 29 V HN 0.508 nan 8.190 nan 0.000 0.447 30 A N 0.391 123.111 122.820 -0.166 0.000 1.859 30 A HA -0.254 4.066 4.320 0.000 0.000 0.218 30 A C 2.198 179.752 177.584 -0.050 0.000 1.209 30 A CA 2.596 54.556 52.037 -0.128 0.000 0.639 30 A CB -0.808 18.139 19.000 -0.088 0.000 0.835 30 A HN 0.540 nan 8.150 nan 0.000 0.450 31 L N -0.649 120.554 121.223 -0.033 0.000 1.990 31 L HA -0.242 4.098 4.340 0.000 0.000 0.213 31 L C 2.629 179.485 176.870 -0.024 0.000 1.072 31 L CA 1.178 56.006 54.840 -0.019 0.000 0.755 31 L CB -0.987 41.063 42.059 -0.016 0.000 0.889 31 L HN 0.348 nan 8.230 nan 0.000 0.432 32 L N 0.041 121.245 121.223 -0.032 0.000 1.963 32 L HA -0.259 4.081 4.340 0.000 0.000 0.220 32 L C 2.816 179.669 176.870 -0.028 0.000 1.076 32 L CA 2.786 57.608 54.840 -0.030 0.000 0.772 32 L CB -1.743 40.295 42.059 -0.035 0.000 0.892 32 L HN 0.456 nan 8.230 nan 0.000 0.435 33 T N -0.274 114.260 114.554 -0.033 0.000 2.699 33 T HA -0.201 4.149 4.350 0.000 0.000 0.268 33 T C 1.952 176.653 174.700 0.002 0.000 1.036 33 T CA 1.277 63.363 62.100 -0.024 0.000 1.147 33 T CB -0.582 68.266 68.868 -0.034 0.000 0.862 33 T HN 0.443 nan 8.240 nan 0.000 0.446 34 A N 2.189 125.014 122.820 0.008 0.000 1.912 34 A HA -0.345 3.975 4.320 0.000 0.000 0.217 34 A C 2.325 179.942 177.584 0.054 0.000 1.309 34 A CA 2.527 54.585 52.037 0.035 0.000 0.726 34 A CB -1.329 17.677 19.000 0.011 0.000 0.840 34 A HN 0.478 nan 8.150 nan 0.000 0.473 35 Q N -0.462 119.342 119.800 0.006 0.000 2.156 35 Q HA -0.208 4.132 4.340 0.000 0.000 0.211 35 Q C 1.991 178.021 176.000 0.051 0.000 0.995 35 Q CA 2.006 57.816 55.803 0.012 0.000 0.877 35 Q CB -0.576 28.157 28.738 -0.007 0.000 0.920 35 Q HN 0.725 nan 8.270 nan 0.000 0.416 36 I N 0.708 121.281 120.570 0.006 0.000 2.032 36 I HA -0.311 3.860 4.170 0.000 0.000 0.231 36 I C 1.260 177.378 176.117 0.001 0.000 1.035 36 I CA 1.713 62.992 61.300 -0.034 0.000 1.312 36 I CB -1.500 36.473 38.000 -0.045 0.000 1.041 36 I HN 0.345 nan 8.210 nan 0.000 0.390 37 N N -0.236 118.478 118.700 0.023 0.000 2.680 37 N HA -0.188 4.553 4.740 0.000 0.000 0.197 37 N C 1.464 177.022 175.510 0.081 0.000 1.288 37 N CA 0.141 53.211 53.050 0.033 0.000 0.924 37 N CB -0.030 38.472 38.487 0.026 0.000 1.025 37 N HN 0.450 nan 8.380 nan 0.000 0.447 38 H N -0.447 118.631 119.070 0.012 0.000 3.400 38 H HA 0.176 4.732 4.556 0.000 0.000 0.251 38 H C 1.509 176.886 175.328 0.082 0.000 1.040 38 H CA -0.094 55.980 56.048 0.043 0.000 1.175 38 H CB 0.368 30.156 29.762 0.043 0.000 1.487 38 H HN 0.084 nan 8.280 nan 0.000 0.505 39 L N 1.438 122.819 121.223 0.263 0.000 2.291 39 L HA -0.058 4.282 4.340 0.000 0.000 0.214 39 L C 2.287 179.328 176.870 0.285 0.000 1.120 39 L CA 1.112 56.129 54.840 0.295 0.000 0.799 39 L CB -0.309 41.812 42.059 0.103 0.000 0.925 39 L HN 0.163 nan 8.230 nan 0.000 0.446 40 Q N -0.692 119.187 119.800 0.132 0.000 2.077 40 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 40 Q C 2.276 178.362 176.000 0.144 0.000 0.989 40 Q CA 1.799 57.674 55.803 0.120 0.000 0.853 40 Q CB -0.933 27.829 28.738 0.040 0.000 0.907 40 Q HN 0.529 nan 8.270 nan 0.000 0.418 41 G N -0.613 108.251 108.800 0.107 0.000 2.517 41 G HA2 -0.342 3.618 3.960 0.000 0.000 0.222 41 G HA3 -0.342 3.618 3.960 0.000 0.000 0.222 41 G C 1.233 176.252 174.900 0.199 0.000 1.109 41 G CA 1.620 46.773 45.100 0.089 0.000 0.746 41 G HN 0.490 nan 8.290 nan 0.000 0.576 42 H N -1.534 117.660 119.070 0.207 0.000 2.545 42 H HA 0.290 4.846 4.556 0.000 0.000 0.283 42 H C 1.826 177.319 175.328 0.275 0.000 0.997 42 H CA -0.114 56.095 56.048 0.268 0.000 1.269 42 H CB -0.146 29.778 29.762 0.270 0.000 1.451 42 H HN 0.199 nan 8.280 nan 0.000 0.508 43 F N 1.118 120.958 119.950 -0.183 0.000 2.098 43 F HA 0.131 4.659 4.527 0.001 0.000 0.294 43 F C 2.781 178.521 175.800 -0.100 0.000 1.107 43 F CA 1.454 59.311 58.000 -0.238 0.000 1.234 43 F CB -0.853 38.056 39.000 -0.151 0.000 1.002 43 F HN 0.328 nan 8.300 nan 0.000 0.472 44 A N -0.677 122.220 122.820 0.130 0.000 1.986 44 A HA -0.211 4.109 4.320 0.000 0.000 0.220 44 A C 1.251 178.816 177.584 -0.031 0.000 1.171 44 A CA 1.164 53.229 52.037 0.046 0.000 0.640 44 A CB -0.837 18.183 19.000 0.032 0.000 0.811 44 A HN 0.409 nan 8.150 nan 0.000 0.451 45 E N -2.374 117.778 120.200 -0.080 0.000 2.319 45 E HA 0.388 4.739 4.350 0.000 0.000 0.268 45 E C 0.514 176.917 176.600 -0.329 0.000 1.050 45 E CA -0.017 56.201 56.400 -0.303 0.000 0.878 45 E CB 0.304 29.720 29.700 -0.473 0.000 1.066 45 E HN 0.568 nan 8.360 nan 0.000 0.406 46 H N 2.160 121.210 119.070 -0.033 0.000 4.988 46 H HA -0.309 4.247 4.556 0.000 0.000 0.062 46 H C 0.635 175.893 175.328 -0.116 0.000 0.573 46 H CA 1.785 57.792 56.048 -0.069 0.000 0.989 46 H CB -0.999 28.723 29.762 -0.066 0.000 0.461 46 H HN 0.748 nan 8.280 nan 0.000 0.781 47 K N -0.815 119.558 120.400 -0.045 0.000 3.495 47 K HA -0.282 4.038 4.320 0.000 0.000 0.315 47 K C 0.302 176.817 176.600 -0.141 0.000 1.301 47 K CA 1.754 57.991 56.287 -0.083 0.000 0.985 47 K CB -0.786 31.696 32.500 -0.030 0.000 1.244 47 K HN 0.532 nan 8.250 nan 0.000 0.433 48 K N 0.818 121.093 120.400 -0.209 0.000 2.564 48 K HA 0.038 4.358 4.320 0.000 0.000 0.205 48 K C -0.244 175.993 176.600 -0.604 0.000 1.053 48 K CA -0.165 55.864 56.287 -0.430 0.000 1.072 48 K CB 0.580 32.901 32.500 -0.299 0.000 0.822 48 K HN 0.075 nan 8.250 nan 0.000 0.497 49 D N 1.542 121.672 120.400 -0.451 0.000 2.934 49 D HA -0.030 4.610 4.640 0.000 0.000 0.237 49 D C 1.000 177.165 176.300 -0.225 0.000 1.158 49 D CA 0.166 53.956 54.000 -0.349 0.000 0.971 49 D CB 0.031 40.592 40.800 -0.397 0.000 1.123 49 D HN 0.223 nan 8.370 nan 0.000 0.467 50 H N 0.887 119.952 119.070 -0.008 0.000 2.275 50 H HA -0.236 4.320 4.556 0.000 0.000 0.287 50 H C 1.452 176.835 175.328 0.092 0.000 1.097 50 H CA 1.873 57.952 56.048 0.053 0.000 1.169 50 H CB -0.689 29.126 29.762 0.088 0.000 1.349 50 H HN 0.529 nan 8.280 nan 0.000 0.501 51 H N 0.089 119.246 119.070 0.145 0.000 2.362 51 H HA -0.113 4.443 4.556 0.000 0.000 0.294 51 H C 2.583 177.978 175.328 0.113 0.000 1.113 51 H CA 1.801 57.909 56.048 0.101 0.000 1.253 51 H CB -0.271 29.531 29.762 0.067 0.000 1.363 51 H HN 0.190 nan 8.280 nan 0.000 0.494 52 S N -0.492 115.341 115.700 0.221 0.000 2.399 52 S HA -0.151 4.319 4.470 0.000 0.000 0.231 52 S C 2.127 177.008 174.600 0.469 0.000 1.022 52 S CA 1.036 59.395 58.200 0.264 0.000 0.983 52 S CB -0.084 63.219 63.200 0.171 0.000 0.803 52 S HN 0.278 nan 8.310 nan 0.000 0.480 53 R N 2.089 122.831 120.500 0.403 0.000 2.103 53 R HA -0.061 4.279 4.340 0.000 0.000 0.242 53 R C 2.258 178.711 176.300 0.255 0.000 1.142 53 R CA 1.728 58.133 56.100 0.508 0.000 0.960 53 R CB -0.461 30.037 30.300 0.329 0.000 0.858 53 R HN 0.358 nan 8.270 nan 0.000 0.439 54 R N -0.739 119.859 120.500 0.164 0.000 2.080 54 R HA -0.107 4.233 4.340 0.000 0.000 0.236 54 R C 2.128 178.478 176.300 0.083 0.000 1.137 54 R CA 1.940 58.089 56.100 0.081 0.000 0.943 54 R CB -0.946 29.373 30.300 0.031 0.000 0.846 54 R HN 0.419 nan 8.270 nan 0.000 0.431 55 G N 1.697 110.570 108.800 0.122 0.000 2.514 55 G HA2 -0.328 3.632 3.960 0.000 0.000 0.217 55 G HA3 -0.328 3.632 3.960 0.000 0.000 0.217 55 G C 1.349 176.285 174.900 0.061 0.000 1.198 55 G CA 1.022 46.182 45.100 0.100 0.000 0.780 55 G HN 0.363 nan 8.290 nan 0.000 0.565 56 L N 0.409 121.670 121.223 0.063 0.000 1.970 56 L HA -0.015 4.326 4.340 0.000 0.000 0.212 56 L C 2.512 179.321 176.870 -0.101 0.000 1.071 56 L CA 1.750 56.526 54.840 -0.106 0.000 0.751 56 L CB -0.621 41.146 42.059 -0.486 0.000 0.889 56 L HN 0.213 nan 8.230 nan 0.000 0.432 57 L N -0.220 120.964 121.223 -0.065 0.000 1.989 57 L HA -0.242 4.098 4.340 0.000 0.000 0.211 57 L C 2.771 179.627 176.870 -0.024 0.000 1.071 57 L CA 2.136 56.950 54.840 -0.043 0.000 0.749 57 L CB -0.991 41.066 42.059 -0.003 0.000 0.890 57 L HN 0.518 nan 8.230 nan 0.000 0.431 58 R N 0.793 121.291 120.500 -0.004 0.000 2.073 58 R HA -0.217 4.123 4.340 0.000 0.000 0.234 58 R C 2.437 178.731 176.300 -0.009 0.000 1.134 58 R CA 2.188 58.286 56.100 -0.003 0.000 0.952 58 R CB -0.679 29.626 30.300 0.007 0.000 0.850 58 R HN 0.697 nan 8.270 nan 0.000 0.433 59 M N -0.751 118.844 119.600 -0.009 0.000 2.346 59 M HA -0.083 4.398 4.480 0.000 0.000 0.263 59 M C 1.759 178.045 176.300 -0.024 0.000 1.064 59 M CA 1.535 56.827 55.300 -0.014 0.000 1.083 59 M CB -0.290 32.304 32.600 -0.011 0.000 1.399 59 M HN -0.133 nan 8.290 nan 0.000 0.435 60 V N 1.532 121.426 119.914 -0.033 0.000 2.270 60 V HA -0.237 3.883 4.120 0.000 0.000 0.245 60 V C 2.986 179.067 176.094 -0.021 0.000 1.043 60 V CA 2.211 64.490 62.300 -0.035 0.000 1.014 60 V CB -0.656 31.138 31.823 -0.048 0.000 0.645 60 V HN 0.827 nan 8.190 nan 0.000 0.447 61 S N 0.232 115.923 115.700 -0.016 0.000 2.368 61 S HA -0.444 4.027 4.470 0.000 0.000 0.226 61 S C 2.026 176.622 174.600 -0.006 0.000 1.044 61 S CA 2.369 60.564 58.200 -0.008 0.000 1.062 61 S CB -0.845 62.350 63.200 -0.007 0.000 0.931 61 S HN 0.685 nan 8.310 nan 0.000 0.440 62 Q N 1.464 121.258 119.800 -0.011 0.000 2.133 62 Q HA -0.263 4.077 4.340 0.000 0.000 0.208 62 Q C 2.464 178.457 176.000 -0.011 0.000 0.991 62 Q CA 1.930 57.725 55.803 -0.014 0.000 0.867 62 Q CB -0.254 28.473 28.738 -0.019 0.000 0.911 62 Q HN 0.725 nan 8.270 nan 0.000 0.417 63 R N -0.166 120.327 120.500 -0.011 0.000 2.070 63 R HA -0.232 4.108 4.340 0.000 0.000 0.233 63 R C 2.453 178.762 176.300 0.016 0.000 1.137 63 R CA 1.788 57.884 56.100 -0.006 0.000 0.945 63 R CB -0.255 30.036 30.300 -0.015 0.000 0.845 63 R HN 0.164 nan 8.270 nan 0.000 0.430 64 R N 1.299 121.808 120.500 0.016 0.000 2.122 64 R HA -0.176 4.164 4.340 0.000 0.000 0.236 64 R C 1.834 178.160 176.300 0.044 0.000 1.129 64 R CA 2.470 58.589 56.100 0.032 0.000 0.925 64 R CB -0.393 29.918 30.300 0.018 0.000 0.850 64 R HN 0.223 nan 8.270 nan 0.000 0.431 65 K N 0.047 120.464 120.400 0.029 0.000 2.280 65 K HA -0.061 4.259 4.320 0.000 0.000 0.202 65 K C 1.826 178.460 176.600 0.056 0.000 1.047 65 K CA 0.836 57.144 56.287 0.034 0.000 0.942 65 K CB -0.122 32.385 32.500 0.012 0.000 0.739 65 K HN 0.152 nan 8.250 nan 0.000 0.457 66 L N 0.732 121.981 121.223 0.044 0.000 2.131 66 L HA -0.013 4.327 4.340 0.000 0.000 0.206 66 L C 1.806 178.766 176.870 0.150 0.000 1.087 66 L CA 1.440 56.311 54.840 0.051 0.000 0.767 66 L CB -0.494 41.569 42.059 0.008 0.000 0.917 66 L HN 0.210 nan 8.230 nan 0.000 0.441 67 L N -1.017 120.287 121.223 0.134 0.000 2.022 67 L HA -0.159 4.182 4.340 0.000 0.000 0.204 67 L C 2.227 179.191 176.870 0.157 0.000 1.076 67 L CA 0.992 55.955 54.840 0.205 0.000 0.749 67 L CB -0.859 41.326 42.059 0.211 0.000 0.903 67 L HN 0.138 nan 8.230 nan 0.000 0.439 68 D N -0.342 120.106 120.400 0.079 0.000 2.191 68 D HA -0.279 4.361 4.640 0.000 0.000 0.195 68 D C 1.880 178.123 176.300 -0.095 0.000 1.003 68 D CA 1.636 55.600 54.000 -0.061 0.000 0.867 68 D CB -0.232 40.560 40.800 -0.014 0.000 0.926 68 D HN 0.364 nan 8.370 nan 0.000 0.450 69 Y N 1.409 121.661 120.300 -0.080 0.000 2.081 69 Y HA -0.248 4.303 4.550 0.001 0.000 0.280 69 Y C 2.192 178.039 175.900 -0.089 0.000 1.163 69 Y CA 1.211 59.269 58.100 -0.069 0.000 1.135 69 Y CB -0.552 37.889 38.460 -0.032 0.000 0.970 69 Y HN -0.082 nan 8.280 nan 0.000 0.498 70 L N 1.679 122.799 121.223 -0.171 0.000 1.997 70 L HA -0.323 4.017 4.340 0.000 0.000 0.216 70 L C 2.481 179.133 176.870 -0.362 0.000 1.074 70 L CA 2.630 57.338 54.840 -0.220 0.000 0.763 70 L CB -1.423 40.719 42.059 0.138 0.000 0.890 70 L HN 0.462 nan 8.230 nan 0.000 0.434 71 K N -0.071 119.998 120.400 -0.553 0.000 2.173 71 K HA -0.210 4.110 4.320 0.000 0.000 0.207 71 K C 1.606 177.998 176.600 -0.347 0.000 1.046 71 K CA 1.460 57.405 56.287 -0.571 0.000 0.929 71 K CB -0.033 32.002 32.500 -0.775 0.000 0.720 71 K HN 0.373 nan 8.250 nan 0.000 0.453 72 R N -0.395 119.882 120.500 -0.372 0.000 2.391 72 R HA 0.092 4.432 4.340 0.000 0.000 0.249 72 R C 0.974 177.067 176.300 -0.344 0.000 0.957 72 R CA 0.026 55.946 56.100 -0.301 0.000 1.093 72 R CB 0.439 30.590 30.300 -0.248 0.000 1.156 72 R HN -0.001 nan 8.270 nan 0.000 0.526 73 K N -0.706 119.466 120.400 -0.381 0.000 2.620 73 K HA 0.095 4.415 4.320 0.000 0.000 0.208 73 K C -0.459 176.045 176.600 -0.160 0.000 1.582 73 K CA 0.311 56.413 56.287 -0.308 0.000 1.083 73 K CB 1.206 33.400 32.500 -0.509 0.000 1.420 73 K HN -0.068 nan 8.250 nan 0.000 0.582 74 D N 0.953 121.272 120.400 -0.135 0.000 2.881 74 D HA 0.043 4.683 4.640 0.000 0.000 0.238 74 D C 0.949 177.247 176.300 -0.003 0.000 1.368 74 D CA 0.049 54.022 54.000 -0.046 0.000 0.871 74 D CB 0.611 41.406 40.800 -0.009 0.000 1.516 74 D HN -0.276 nan 8.370 nan 0.000 0.544 75 V N 1.706 121.611 119.914 -0.015 0.000 2.311 75 V HA -0.357 3.763 4.120 0.000 0.000 0.256 75 V C 2.626 178.792 176.094 0.119 0.000 1.077 75 V CA 2.632 64.958 62.300 0.043 0.000 1.067 75 V CB -0.935 30.899 31.823 0.019 0.000 0.659 75 V HN 0.587 nan 8.190 nan 0.000 0.451 76 A N 0.695 123.557 122.820 0.071 0.000 1.844 76 A HA -0.263 4.058 4.320 0.000 0.000 0.214 76 A C 2.312 179.947 177.584 0.085 0.000 1.217 76 A CA 2.333 54.410 52.037 0.067 0.000 0.644 76 A CB -0.756 18.270 19.000 0.043 0.000 0.850 76 A HN 0.504 nan 8.150 nan 0.000 0.456 77 R N -1.831 118.719 120.500 0.082 0.000 2.178 77 R HA -0.272 4.069 4.340 0.000 0.000 0.257 77 R C 2.073 178.437 176.300 0.107 0.000 1.163 77 R CA 2.023 58.178 56.100 0.091 0.000 0.981 77 R CB -1.050 29.305 30.300 0.092 0.000 0.878 77 R HN 0.734 nan 8.270 nan 0.000 0.454 78 Y N 2.443 122.744 120.300 0.003 0.000 2.030 78 Y HA -0.301 4.249 4.550 -0.000 0.000 0.274 78 Y C 2.727 178.629 175.900 0.004 0.000 1.153 78 Y CA 2.371 60.469 58.100 -0.004 0.000 1.115 78 Y CB -0.809 37.638 38.460 -0.022 0.000 0.969 78 Y HN 0.188 nan 8.280 nan 0.000 0.488 79 T N -1.475 113.019 114.554 -0.099 0.000 2.904 79 T HA -0.158 4.192 4.350 0.000 0.000 0.267 79 T C 1.616 176.254 174.700 -0.103 0.000 1.059 79 T CA 1.504 63.494 62.100 -0.184 0.000 1.137 79 T CB -0.445 68.413 68.868 -0.017 0.000 0.879 79 T HN 0.545 nan 8.240 nan 0.000 0.467 80 Q N 0.378 120.163 119.800 -0.026 0.000 2.230 80 Q HA 0.208 4.548 4.340 0.000 0.000 0.202 80 Q C 2.274 178.292 176.000 0.030 0.000 0.963 80 Q CA 0.757 56.565 55.803 0.009 0.000 0.866 80 Q CB -0.204 28.557 28.738 0.038 0.000 0.931 80 Q HN 0.546 nan 8.270 nan 0.000 0.452 81 L N 0.219 121.448 121.223 0.010 0.000 2.071 81 L HA -0.082 4.258 4.340 0.000 0.000 0.201 81 L C 2.161 179.010 176.870 -0.034 0.000 1.076 81 L CA 0.811 55.675 54.840 0.040 0.000 0.755 81 L CB -0.209 41.843 42.059 -0.013 0.000 0.915 81 L HN 0.119 nan 8.230 nan 0.000 0.445 82 I N 0.533 121.010 120.570 -0.156 0.000 2.161 82 I HA -0.451 3.720 4.170 0.000 0.000 0.246 82 I C 2.492 178.560 176.117 -0.082 0.000 1.048 82 I CA 1.937 63.132 61.300 -0.174 0.000 1.314 82 I CB -0.474 37.344 38.000 -0.304 0.000 1.014 82 I HN 0.508 nan 8.210 nan 0.000 0.418 83 E N 1.568 121.735 120.200 -0.054 0.000 2.055 83 E HA -0.278 4.073 4.350 0.000 0.000 0.209 83 E C 2.044 178.659 176.600 0.024 0.000 1.036 83 E CA 1.891 58.282 56.400 -0.014 0.000 0.849 83 E CB -0.231 29.469 29.700 -0.000 0.000 0.767 83 E HN 0.342 nan 8.360 nan 0.000 0.461 84 R N -0.669 119.880 120.500 0.082 0.000 2.395 84 R HA -0.084 4.256 4.340 0.000 0.000 0.203 84 R C 0.935 177.304 176.300 0.115 0.000 1.076 84 R CA 0.549 56.733 56.100 0.141 0.000 1.059 84 R CB -0.062 30.429 30.300 0.317 0.000 0.860 84 R HN 0.221 nan 8.270 nan 0.000 0.476 85 L N -2.741 118.505 121.223 0.038 0.000 2.803 85 L HA 0.337 4.677 4.340 0.000 0.000 0.246 85 L C 1.569 178.434 176.870 -0.010 0.000 1.100 85 L CA 0.792 55.632 54.840 0.000 0.000 0.919 85 L CB 0.301 42.326 42.059 -0.057 0.000 1.285 85 L HN 0.216 nan 8.230 nan 0.000 0.522 86 G N 0.371 109.162 108.800 -0.016 0.000 2.220 86 G HA2 -0.290 3.670 3.960 0.000 0.000 0.269 86 G HA3 -0.290 3.670 3.960 0.000 0.000 0.269 86 G C 0.599 175.481 174.900 -0.029 0.000 0.977 86 G CA 0.692 45.780 45.100 -0.019 0.000 0.634 86 G HN 0.245 nan 8.290 nan 0.000 0.539 87 L N -1.421 119.777 121.223 -0.040 0.000 2.435 87 L HA 0.342 4.682 4.340 0.000 0.000 0.258 87 L C 1.901 178.743 176.870 -0.045 0.000 1.257 87 L CA 0.443 55.259 54.840 -0.041 0.000 0.823 87 L CB -0.018 42.012 42.059 -0.048 0.000 1.111 87 L HN 0.283 nan 8.230 nan 0.000 0.543 88 R N -0.007 120.477 120.500 -0.028 0.000 3.826 88 R HA -0.223 4.117 4.340 0.000 0.000 0.295 88 R C -0.310 175.980 176.300 -0.017 0.000 1.200 88 R CA 0.834 56.925 56.100 -0.015 0.000 0.818 88 R CB -0.723 29.562 30.300 -0.025 0.000 1.216 88 R HN 0.692 nan 8.270 nan 0.000 0.513 89 R N 0.000 120.489 120.500 -0.018 0.000 2.786 89 R HA 0.000 4.340 4.340 0.000 0.000 0.208 89 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 89 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 89 R HN 0.000 nan 8.270 nan 0.000 0.535