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 1ltg_1_D DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.420 nan 4.420 nan 0.000 0.268 2 P C 0.162 177.470 177.300 0.013 0.000 1.208 2 P CA -0.039 63.072 63.100 0.017 0.000 0.777 2 P CB 0.506 32.224 31.700 0.029 0.000 0.875 3 Q N -0.517 119.288 119.800 0.008 0.000 2.280 3 Q HA 0.109 4.449 4.340 -0.001 0.000 0.228 3 Q C 0.229 176.230 176.000 0.001 0.000 0.857 3 Q CA 0.337 56.143 55.803 0.004 0.000 0.939 3 Q CB 0.649 29.389 28.738 0.002 0.000 1.114 3 Q HN 0.714 nan 8.270 nan 0.000 0.514 4 T N -3.588 110.966 114.554 0.000 0.000 2.896 4 T HA 0.371 4.720 4.350 -0.001 0.000 0.297 4 T C 0.661 175.358 174.700 -0.006 0.000 1.108 4 T CA -0.797 61.300 62.100 -0.005 0.000 1.004 4 T CB 1.311 70.175 68.868 -0.007 0.000 1.159 4 T HN 0.073 nan 8.240 nan 0.000 0.499 5 I N 1.088 121.649 120.570 -0.015 0.000 2.264 5 I HA -0.188 3.981 4.170 -0.001 0.000 0.248 5 I C 2.197 178.302 176.117 -0.020 0.000 1.111 5 I CA 1.900 63.185 61.300 -0.024 0.000 1.382 5 I CB -0.204 37.773 38.000 -0.039 0.000 1.060 5 I HN 0.922 nan 8.210 nan 0.000 0.418 6 T N -0.373 114.171 114.554 -0.017 0.000 2.821 6 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 6 T C 1.632 176.332 174.700 -0.000 0.000 1.046 6 T CA 1.302 63.394 62.100 -0.013 0.000 1.139 6 T CB -0.333 68.526 68.868 -0.016 0.000 0.871 6 T HN 0.493 nan 8.240 nan 0.000 0.454 7 E N 0.776 120.978 120.200 0.003 0.000 2.072 7 E HA -0.029 4.320 4.350 -0.001 0.000 0.191 7 E C 2.148 178.765 176.600 0.029 0.000 0.985 7 E CA 0.454 56.860 56.400 0.010 0.000 0.801 7 E CB -0.194 29.510 29.700 0.007 0.000 0.750 7 E HN 0.189 nan 8.360 nan 0.000 0.452 8 L N 1.178 122.425 121.223 0.041 0.000 2.017 8 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 8 L C 2.422 179.389 176.870 0.161 0.000 1.073 8 L CA 1.506 56.403 54.840 0.094 0.000 0.745 8 L CB -1.081 41.010 42.059 0.054 0.000 0.894 8 L HN 0.282 nan 8.230 nan 0.000 0.432 9 c N -0.498 118.145 118.600 0.071 0.000 2.419 9 c HA -0.111 4.459 4.570 -0.001 0.000 0.281 9 c C 2.924 177.096 174.090 0.136 0.000 1.336 9 c CA 1.240 57.608 56.329 0.064 0.000 1.770 9 c CB -0.863 41.630 42.510 -0.027 0.000 1.929 9 c HN 0.601 nan 8.230 nan 0.000 0.509 10 S N 0.277 116.024 115.700 0.077 0.000 2.515 10 S HA -0.065 4.405 4.470 -0.001 0.000 0.231 10 S C 1.256 175.853 174.600 -0.006 0.000 0.987 10 S CA 0.674 58.896 58.200 0.037 0.000 0.936 10 S CB -0.347 62.859 63.200 0.011 0.000 0.766 10 S HN 0.746 nan 8.310 nan 0.000 0.528 11 E N -0.110 120.054 120.200 -0.059 0.000 2.476 11 E HA 0.070 4.419 4.350 -0.001 0.000 0.191 11 E C -0.797 175.492 176.600 -0.517 0.000 1.064 11 E CA 0.262 56.485 56.400 -0.295 0.000 0.866 11 E CB 0.160 29.592 29.700 -0.447 0.000 0.952 11 E HN 0.509 nan 8.360 nan 0.000 0.492 12 Y N 0.096 120.410 120.300 0.024 0.000 2.485 12 Y HA 0.375 4.924 4.550 -0.001 0.000 0.345 12 Y C 0.573 176.523 175.900 0.083 0.000 0.998 12 Y CA -1.326 56.816 58.100 0.069 0.000 1.059 12 Y CB 1.030 39.525 38.460 0.058 0.000 1.234 12 Y HN -0.238 nan 8.280 nan 0.000 0.461 13 R N 1.253 121.910 120.500 0.262 0.000 2.459 13 R HA 0.220 4.560 4.340 -0.001 0.000 0.281 13 R C 0.141 176.608 176.300 0.280 0.000 1.050 13 R CA -0.313 55.907 56.100 0.201 0.000 1.055 13 R CB 0.166 30.555 30.300 0.148 0.000 1.045 13 R HN 0.949 nan 8.270 nan 0.000 0.495 14 N N -0.637 118.187 118.700 0.207 0.000 2.741 14 N HA -0.204 4.536 4.740 -0.001 0.000 0.250 14 N C -0.255 175.411 175.510 0.261 0.000 1.115 14 N CA 1.076 54.265 53.050 0.231 0.000 0.724 14 N CB -0.843 37.797 38.487 0.255 0.000 1.090 14 N HN 0.757 nan 8.380 nan 0.000 0.558 15 T N -2.119 112.524 114.554 0.148 0.000 2.849 15 T HA 0.566 4.916 4.350 -0.001 0.000 0.276 15 T C -0.106 174.622 174.700 0.047 0.000 0.971 15 T CA -0.472 61.624 62.100 -0.007 0.000 0.949 15 T CB 2.699 71.486 68.868 -0.135 0.000 1.093 15 T HN 0.267 nan 8.240 nan 0.000 0.545 16 Q N -0.529 119.293 119.800 0.037 0.000 2.545 16 Q HA 0.460 4.799 4.340 -0.001 0.000 0.273 16 Q C -2.024 174.029 176.000 0.088 0.000 0.975 16 Q CA -0.772 55.081 55.803 0.083 0.000 0.876 16 Q CB 1.806 30.655 28.738 0.185 0.000 1.472 16 Q HN 0.702 nan 8.270 nan 0.000 0.389 17 I N 3.577 124.166 120.570 0.032 0.000 2.331 17 I HA 0.309 4.478 4.170 -0.001 0.000 0.292 17 I C -0.975 175.156 176.117 0.023 0.000 0.998 17 I CA -0.404 60.911 61.300 0.026 0.000 1.267 17 I CB 0.696 38.681 38.000 -0.025 0.000 1.386 17 I HN 0.674 nan 8.210 nan 0.000 0.476 18 Y N 3.669 123.929 120.300 -0.066 0.000 2.352 18 Y HA 0.288 4.837 4.550 -0.001 0.000 0.339 18 Y C 0.603 176.445 175.900 -0.097 0.000 0.992 18 Y CA -0.535 57.537 58.100 -0.046 0.000 1.100 18 Y CB 1.910 40.362 38.460 -0.014 0.000 1.192 18 Y HN 0.388 nan 8.280 nan 0.000 0.458 19 T N 5.407 119.960 114.554 -0.000 0.000 2.744 19 T HA 0.293 4.642 4.350 -0.001 0.000 0.291 19 T C 0.958 175.624 174.700 -0.057 0.000 0.957 19 T CA -0.332 61.745 62.100 -0.037 0.000 1.002 19 T CB 0.604 69.443 68.868 -0.048 0.000 0.919 19 T HN 0.425 nan 8.240 nan 0.000 0.468 20 I N 2.504 122.995 120.570 -0.131 0.000 2.726 20 I HA 0.148 4.318 4.170 -0.001 0.000 0.243 20 I C 1.283 177.302 176.117 -0.165 0.000 1.082 20 I CA 0.423 61.573 61.300 -0.251 0.000 1.447 20 I CB -1.454 36.231 38.000 -0.524 0.000 1.250 20 I HN 0.767 nan 8.210 nan 0.000 0.453 21 N N 2.087 120.717 118.700 -0.118 0.000 2.696 21 N HA -0.221 4.519 4.740 -0.001 0.000 0.256 21 N C -0.887 174.603 175.510 -0.033 0.000 1.031 21 N CA 0.631 53.648 53.050 -0.056 0.000 0.730 21 N CB -0.589 37.875 38.487 -0.037 0.000 0.894 21 N HN 0.505 nan 8.380 nan 0.000 0.544 22 D N -0.848 119.540 120.400 -0.021 0.000 2.685 22 D HA 0.293 4.933 4.640 -0.001 0.000 0.236 22 D C -0.841 175.573 176.300 0.191 0.000 1.233 22 D CA -0.591 53.449 54.000 0.068 0.000 0.760 22 D CB 0.962 41.802 40.800 0.066 0.000 1.410 22 D HN 0.375 nan 8.370 nan 0.000 0.439 23 K N 0.847 121.369 120.400 0.203 0.000 2.140 23 K HA 0.583 4.903 4.320 -0.001 0.000 0.237 23 K C 0.233 177.027 176.600 0.324 0.000 1.045 23 K CA -0.640 55.774 56.287 0.212 0.000 0.896 23 K CB 0.770 33.328 32.500 0.096 0.000 1.122 23 K HN 0.325 nan 8.250 nan 0.000 0.503 24 I N 1.507 122.209 120.570 0.218 0.000 2.472 24 I HA 0.017 4.187 4.170 -0.001 0.000 0.290 24 I C 0.919 177.145 176.117 0.182 0.000 1.016 24 I CA -0.541 60.819 61.300 0.100 0.000 1.348 24 I CB 1.320 39.399 38.000 0.131 0.000 1.417 24 I HN 0.622 nan 8.210 nan 0.000 0.521 25 L N 5.384 126.651 121.223 0.072 0.000 2.084 25 L HA 0.082 4.421 4.340 -0.001 0.000 0.202 25 L C 0.864 177.828 176.870 0.156 0.000 1.074 25 L CA 1.338 56.254 54.840 0.126 0.000 0.757 25 L CB 0.076 42.181 42.059 0.076 0.000 0.918 25 L HN 0.767 nan 8.230 nan 0.000 0.444 26 S N -2.232 113.466 115.700 -0.003 0.000 2.595 26 S HA 0.502 4.972 4.470 -0.001 0.000 0.281 26 S C -1.287 173.165 174.600 -0.246 0.000 1.117 26 S CA -0.571 57.561 58.200 -0.113 0.000 0.873 26 S CB 1.529 64.678 63.200 -0.085 0.000 1.108 26 S HN 0.197 nan 8.310 nan 0.000 0.477 27 Y N 0.611 120.580 120.300 -0.552 0.000 2.346 27 Y HA 0.627 5.177 4.550 -0.001 0.000 0.332 27 Y C -1.147 174.562 175.900 -0.319 0.000 0.985 27 Y CA -0.177 57.623 58.100 -0.500 0.000 1.112 27 Y CB 1.988 39.948 38.460 -0.834 0.000 1.170 27 Y HN 0.845 nan 8.280 nan 0.000 0.447 28 T N 6.388 120.552 114.554 -0.649 0.000 2.841 28 T HA 0.312 4.661 4.350 -0.001 0.000 0.283 28 T C -1.415 172.880 174.700 -0.675 0.000 1.000 28 T CA -0.742 61.059 62.100 -0.499 0.000 0.977 28 T CB 1.419 70.122 68.868 -0.275 0.000 0.979 28 T HN 0.697 nan 8.240 nan 0.000 0.446 29 E N 1.639 121.532 120.200 -0.511 0.000 2.222 29 E HA 0.585 4.934 4.350 -0.001 0.000 0.267 29 E C -1.334 175.162 176.600 -0.173 0.000 0.884 29 E CA -0.593 55.588 56.400 -0.366 0.000 0.764 29 E CB 1.462 31.010 29.700 -0.255 0.000 1.169 29 E HN 0.524 nan 8.360 nan 0.000 0.413 30 S N 4.264 119.892 115.700 -0.120 0.000 2.614 30 S HA 0.311 4.780 4.470 -0.001 0.000 0.288 30 S C 0.070 174.641 174.600 -0.050 0.000 1.137 30 S CA -0.721 57.432 58.200 -0.078 0.000 0.992 30 S CB 0.854 64.007 63.200 -0.079 0.000 1.026 30 S HN 0.658 nan 8.310 nan 0.000 0.486 31 M N 3.745 123.324 119.600 -0.035 0.000 2.549 31 M HA 0.574 5.054 4.480 -0.001 0.000 0.273 31 M C 0.367 176.653 176.300 -0.023 0.000 1.213 31 M CA -0.604 54.682 55.300 -0.024 0.000 0.976 31 M CB 0.036 32.627 32.600 -0.016 0.000 1.457 31 M HN 0.486 nan 8.290 nan 0.000 0.485 32 A N 1.310 124.114 122.820 -0.027 0.000 2.407 32 A HA 0.621 4.940 4.320 -0.001 0.000 0.248 32 A C 0.758 178.330 177.584 -0.021 0.000 1.082 32 A CA -0.024 51.999 52.037 -0.024 0.000 0.785 32 A CB -0.039 18.945 19.000 -0.027 0.000 1.020 32 A HN 0.635 nan 8.150 nan 0.000 0.489 33 G N 0.743 109.533 108.800 -0.017 0.000 2.340 33 G HA2 0.406 4.366 3.960 -0.001 0.000 0.245 33 G HA3 0.406 4.366 3.960 -0.001 0.000 0.245 33 G C 0.480 175.371 174.900 -0.015 0.000 1.294 33 G CA 0.004 45.095 45.100 -0.015 0.000 0.896 33 G HN 0.890 nan 8.290 nan 0.000 0.522 34 K N 0.426 120.817 120.400 -0.014 0.000 3.529 34 K HA -0.157 4.163 4.320 -0.001 0.000 0.313 34 K C 0.745 177.336 176.600 -0.016 0.000 1.316 34 K CA 1.171 57.450 56.287 -0.013 0.000 0.988 34 K CB -0.804 31.689 32.500 -0.012 0.000 1.252 34 K HN 0.580 nan 8.250 nan 0.000 0.438 35 R N 1.084 121.572 120.500 -0.020 0.000 2.734 35 R HA 0.156 4.495 4.340 -0.001 0.000 0.395 35 R C -0.685 175.596 176.300 -0.031 0.000 1.096 35 R CA -0.234 55.851 56.100 -0.026 0.000 1.071 35 R CB 0.523 30.806 30.300 -0.029 0.000 1.348 35 R HN 0.179 nan 8.270 nan 0.000 0.600 36 E N 2.279 122.462 120.200 -0.028 0.000 2.223 36 E HA 0.379 4.729 4.350 -0.001 0.000 0.282 36 E C 0.530 177.109 176.600 -0.036 0.000 1.046 36 E CA 0.208 56.590 56.400 -0.031 0.000 0.857 36 E CB 0.830 30.515 29.700 -0.025 0.000 1.055 36 E HN 0.216 nan 8.360 nan 0.000 0.409 37 M N -0.792 118.778 119.600 -0.049 0.000 2.958 37 M HA 0.385 4.864 4.480 -0.001 0.000 0.265 37 M C -1.798 174.446 176.300 -0.093 0.000 0.976 37 M CA -0.986 54.283 55.300 -0.052 0.000 0.792 37 M CB 0.876 33.451 32.600 -0.041 0.000 1.668 37 M HN 0.137 nan 8.290 nan 0.000 0.559 38 V N 2.223 122.079 119.914 -0.096 0.000 2.667 38 V HA 0.716 4.836 4.120 -0.001 0.000 0.308 38 V C -0.533 175.470 176.094 -0.152 0.000 1.048 38 V CA -0.591 61.594 62.300 -0.192 0.000 0.928 38 V CB 2.188 33.926 31.823 -0.142 0.000 1.004 38 V HN 0.728 nan 8.190 nan 0.000 0.444 39 I N 5.237 125.674 120.570 -0.222 0.000 2.498 39 I HA 0.589 4.758 4.170 -0.001 0.000 0.290 39 I C -0.599 175.414 176.117 -0.173 0.000 1.032 39 I CA -0.563 60.650 61.300 -0.145 0.000 1.073 39 I CB 1.893 39.805 38.000 -0.148 0.000 1.251 39 I HN 0.571 nan 8.210 nan 0.000 0.426 40 I N 1.470 121.984 120.570 -0.093 0.000 2.892 40 I HA 0.789 4.958 4.170 -0.001 0.000 0.306 40 I C -0.743 175.262 176.117 -0.188 0.000 1.078 40 I CA -0.403 60.804 61.300 -0.155 0.000 1.032 40 I CB 2.524 40.428 38.000 -0.160 0.000 1.229 40 I HN 0.345 nan 8.210 nan 0.000 0.435 41 T N 2.562 116.932 114.554 -0.308 0.000 2.903 41 T HA 0.659 5.009 4.350 -0.001 0.000 0.299 41 T C -1.025 173.427 174.700 -0.413 0.000 1.093 41 T CA -0.286 61.663 62.100 -0.251 0.000 1.002 41 T CB 1.544 70.345 68.868 -0.112 0.000 1.127 41 T HN 0.400 nan 8.240 nan 0.000 0.488 42 F N 0.679 120.693 119.950 0.106 0.000 2.594 42 F HA 0.519 5.045 4.527 -0.001 0.000 0.335 42 F C 1.688 177.535 175.800 0.079 0.000 1.058 42 F CA -1.145 56.922 58.000 0.111 0.000 0.981 42 F CB 1.174 40.258 39.000 0.141 0.000 1.289 42 F HN 0.448 nan 8.300 nan 0.000 0.490 43 K N 0.069 120.632 120.400 0.271 0.000 2.074 43 K HA -0.136 4.183 4.320 -0.001 0.000 0.209 43 K C 1.552 178.234 176.600 0.137 0.000 1.048 43 K CA 1.941 58.323 56.287 0.159 0.000 0.926 43 K CB -0.311 32.266 32.500 0.129 0.000 0.713 43 K HN 0.616 nan 8.250 nan 0.000 0.444 44 S N -0.339 115.457 115.700 0.159 0.000 2.660 44 S HA 0.098 4.568 4.470 -0.001 0.000 0.228 44 S C 1.298 175.966 174.600 0.112 0.000 0.966 44 S CA 0.402 58.674 58.200 0.120 0.000 0.940 44 S CB 0.055 63.322 63.200 0.112 0.000 0.773 44 S HN 0.523 nan 8.310 nan 0.000 0.535 45 G N 0.602 109.474 108.800 0.119 0.000 2.179 45 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.260 45 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.260 45 G C -0.243 174.682 174.900 0.043 0.000 0.977 45 G CA -0.009 45.131 45.100 0.066 0.000 0.641 45 G HN 0.567 nan 8.290 nan 0.000 0.533 46 E N 1.011 121.279 120.200 0.114 0.000 2.376 46 E HA 0.499 4.848 4.350 -0.001 0.000 0.266 46 E C 0.198 176.718 176.600 -0.132 0.000 1.009 46 E CA 0.794 57.173 56.400 -0.034 0.000 0.902 46 E CB 0.709 30.538 29.700 0.215 0.000 0.972 46 E HN 0.148 nan 8.360 nan 0.000 0.439 47 T N 3.498 117.752 114.554 -0.499 0.000 2.848 47 T HA 0.563 4.912 4.350 -0.001 0.000 0.285 47 T C -1.080 173.210 174.700 -0.683 0.000 0.995 47 T CA -0.567 61.308 62.100 -0.374 0.000 0.970 47 T CB 0.318 69.049 68.868 -0.228 0.000 0.976 47 T HN 0.215 nan 8.240 nan 0.000 0.441 48 F N 1.527 121.457 119.950 -0.033 0.000 2.620 48 F HA 0.633 5.160 4.527 -0.001 0.000 0.320 48 F C 0.132 175.913 175.800 -0.033 0.000 1.069 48 F CA -1.177 56.806 58.000 -0.028 0.000 0.953 48 F CB 1.992 40.992 39.000 -0.001 0.000 1.322 48 F HN 0.465 nan 8.300 nan 0.000 0.479 49 Q N -0.116 119.796 119.800 0.187 0.000 2.433 49 Q HA 0.823 5.163 4.340 -0.001 0.000 0.279 49 Q C -2.085 173.984 176.000 0.116 0.000 1.105 49 Q CA -1.092 54.768 55.803 0.095 0.000 0.815 49 Q CB 2.392 31.159 28.738 0.048 0.000 1.403 49 Q HN 0.426 nan 8.270 nan 0.000 0.435 50 V N 2.650 122.605 119.914 0.069 0.000 2.370 50 V HA 0.199 4.319 4.120 -0.001 0.000 0.279 50 V C 0.197 176.326 176.094 0.057 0.000 1.029 50 V CA -0.603 61.745 62.300 0.080 0.000 0.870 50 V CB 0.820 32.675 31.823 0.052 0.000 0.984 50 V HN 0.904 nan 8.190 nan 0.000 0.451 51 E N 4.343 124.595 120.200 0.086 0.000 2.391 51 E HA 0.317 4.667 4.350 -0.001 0.000 0.255 51 E C -0.563 176.061 176.600 0.040 0.000 1.187 51 E CA -0.673 55.770 56.400 0.070 0.000 0.941 51 E CB 0.945 30.707 29.700 0.103 0.000 1.010 51 E HN 0.301 nan 8.360 nan 0.000 0.458 52 V N 2.490 122.427 119.914 0.038 0.000 2.637 52 V HA 0.103 4.223 4.120 -0.001 0.000 0.296 52 V C -1.977 174.129 176.094 0.020 0.000 1.046 52 V CA -1.226 61.082 62.300 0.013 0.000 1.066 52 V CB 0.552 32.383 31.823 0.013 0.000 0.968 52 V HN 0.686 nan 8.190 nan 0.000 0.483 53 P HA 0.443 nan 4.420 nan 0.000 0.268 53 P C 0.157 177.464 177.300 0.011 0.000 1.204 53 P CA 0.524 63.518 63.100 -0.176 0.000 0.768 53 P CB 0.666 32.273 31.700 -0.155 0.000 0.842 54 G N 0.815 109.725 108.800 0.183 0.000 2.322 54 G HA2 0.330 4.290 3.960 -0.001 0.000 0.295 54 G HA3 0.330 4.290 3.960 -0.001 0.000 0.295 54 G C -1.118 173.878 174.900 0.160 0.000 1.369 54 G CA -0.696 44.492 45.100 0.147 0.000 0.821 54 G HN 0.393 nan 8.290 nan 0.000 0.536 55 S N -0.431 115.299 115.700 0.051 0.000 2.670 55 S HA 0.450 4.920 4.470 -0.001 0.000 0.328 55 S C 0.453 175.019 174.600 -0.056 0.000 1.179 55 S CA 0.458 58.663 58.200 0.008 0.000 1.194 55 S CB 0.882 64.081 63.200 -0.003 0.000 1.359 55 S HN 0.765 nan 8.310 nan 0.000 0.555 56 Q N 0.319 120.058 119.800 -0.103 0.000 1.885 56 Q HA 0.063 4.403 4.340 -0.001 0.000 0.159 56 Q C -0.857 174.982 176.000 -0.268 0.000 0.688 56 Q CA -0.111 55.535 55.803 -0.261 0.000 0.776 56 Q CB -0.008 28.426 28.738 -0.508 0.000 1.171 56 Q HN 0.836 nan 8.270 nan 0.000 0.355 57 H N 2.071 121.100 119.070 -0.068 0.000 2.548 57 H HA 0.447 5.002 4.556 -0.001 0.000 0.331 57 H C 0.118 175.436 175.328 -0.016 0.000 1.093 57 H CA -0.581 55.440 56.048 -0.046 0.000 1.367 57 H CB 0.952 30.689 29.762 -0.042 0.000 1.455 57 H HN 0.266 nan 8.280 nan 0.000 0.519 58 I N -0.663 119.982 120.570 0.125 0.000 2.581 58 I HA 0.106 4.275 4.170 -0.001 0.000 0.288 58 I C 0.570 176.733 176.117 0.077 0.000 1.047 58 I CA -0.487 60.862 61.300 0.083 0.000 1.374 58 I CB 1.060 39.106 38.000 0.077 0.000 1.423 58 I HN 0.540 nan 8.210 nan 0.000 0.549 59 D N 2.821 123.252 120.400 0.051 0.000 2.158 59 D HA -0.194 4.445 4.640 -0.001 0.000 0.197 59 D C 2.238 178.556 176.300 0.030 0.000 0.995 59 D CA 2.122 56.142 54.000 0.034 0.000 0.846 59 D CB 0.073 40.888 40.800 0.025 0.000 0.941 59 D HN 0.854 nan 8.370 nan 0.000 0.456 60 S N 0.107 115.830 115.700 0.039 0.000 2.447 60 S HA -0.146 4.323 4.470 -0.001 0.000 0.233 60 S C 1.831 176.455 174.600 0.040 0.000 1.006 60 S CA 0.630 58.852 58.200 0.037 0.000 0.957 60 S CB -0.182 63.045 63.200 0.045 0.000 0.773 60 S HN 0.290 nan 8.310 nan 0.000 0.507 61 Q N 0.968 120.800 119.800 0.053 0.000 2.123 61 Q HA -0.026 4.313 4.340 -0.001 0.000 0.199 61 Q C 1.968 177.962 176.000 -0.011 0.000 0.966 61 Q CA 0.902 56.736 55.803 0.053 0.000 0.845 61 Q CB -0.085 28.721 28.738 0.114 0.000 0.907 61 Q HN 0.451 nan 8.270 nan 0.000 0.439 62 K N 1.433 121.809 120.400 -0.039 0.000 2.032 62 K HA -0.261 4.059 4.320 -0.001 0.000 0.218 62 K C 1.958 178.530 176.600 -0.046 0.000 1.054 62 K CA 2.138 58.380 56.287 -0.075 0.000 0.941 62 K CB -0.544 31.929 32.500 -0.045 0.000 0.720 62 K HN 0.380 nan 8.250 nan 0.000 0.449 63 K N 0.390 120.779 120.400 -0.017 0.000 2.147 63 K HA 0.011 4.330 4.320 -0.001 0.000 0.205 63 K C 2.180 178.779 176.600 -0.002 0.000 1.049 63 K CA 1.338 57.621 56.287 -0.007 0.000 0.936 63 K CB -0.183 32.318 32.500 0.002 0.000 0.722 63 K HN 0.078 nan 8.250 nan 0.000 0.446 64 A N 2.048 124.871 122.820 0.005 0.000 1.929 64 A HA 0.022 4.342 4.320 -0.001 0.000 0.216 64 A C 2.160 179.750 177.584 0.010 0.000 1.176 64 A CA 0.830 52.875 52.037 0.014 0.000 0.628 64 A CB -0.494 18.524 19.000 0.030 0.000 0.816 64 A HN 0.285 nan 8.150 nan 0.000 0.444 65 I N 0.065 120.630 120.570 -0.008 0.000 2.113 65 I HA -0.324 3.845 4.170 -0.001 0.000 0.242 65 I C 2.522 178.635 176.117 -0.008 0.000 1.064 65 I CA 1.763 63.050 61.300 -0.021 0.000 1.320 65 I CB -0.531 37.407 38.000 -0.103 0.000 1.028 65 I HN 0.357 nan 8.210 nan 0.000 0.406 66 E N 0.407 120.599 120.200 -0.015 0.000 2.058 66 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 66 E C 2.123 178.730 176.600 0.011 0.000 0.997 66 E CA 1.324 57.723 56.400 -0.002 0.000 0.801 66 E CB -0.519 29.177 29.700 -0.006 0.000 0.746 66 E HN 0.482 nan 8.360 nan 0.000 0.450 67 R N 0.206 120.713 120.500 0.011 0.000 2.081 67 R HA -0.148 4.192 4.340 -0.001 0.000 0.235 67 R C 2.333 178.647 176.300 0.023 0.000 1.131 67 R CA 1.685 57.794 56.100 0.015 0.000 0.960 67 R CB -0.244 30.064 30.300 0.013 0.000 0.856 67 R HN 0.060 nan 8.270 nan 0.000 0.436 68 M N 1.392 121.008 119.600 0.026 0.000 2.082 68 M HA -0.165 4.315 4.480 -0.001 0.000 0.258 68 M C 1.637 177.968 176.300 0.051 0.000 1.069 68 M CA 1.894 57.215 55.300 0.035 0.000 1.102 68 M CB -0.117 32.505 32.600 0.038 0.000 1.336 68 M HN 0.070 nan 8.290 nan 0.000 0.404 69 K N -0.402 120.031 120.400 0.055 0.000 2.097 69 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 69 K C 1.678 178.334 176.600 0.093 0.000 1.049 69 K CA 1.499 57.838 56.287 0.087 0.000 0.933 69 K CB -0.336 32.207 32.500 0.070 0.000 0.717 69 K HN 0.346 nan 8.250 nan 0.000 0.442 70 D N 0.120 120.553 120.400 0.055 0.000 2.123 70 D HA -0.125 4.515 4.640 -0.001 0.000 0.196 70 D C 1.854 178.169 176.300 0.026 0.000 0.992 70 D CA 1.327 55.348 54.000 0.035 0.000 0.833 70 D CB -0.352 40.461 40.800 0.022 0.000 0.954 70 D HN 0.109 nan 8.370 nan 0.000 0.455 71 T N 0.865 115.437 114.554 0.031 0.000 2.674 71 T HA -0.059 4.291 4.350 -0.001 0.000 0.265 71 T C 2.174 176.896 174.700 0.037 0.000 1.039 71 T CA 0.497 62.613 62.100 0.026 0.000 1.150 71 T CB -0.337 68.546 68.868 0.026 0.000 0.864 71 T HN 0.116 nan 8.240 nan 0.000 0.427 72 L N 0.553 121.816 121.223 0.068 0.000 2.127 72 L HA -0.148 4.192 4.340 -0.001 0.000 0.211 72 L C 2.833 179.733 176.870 0.051 0.000 1.089 72 L CA 1.371 56.273 54.840 0.103 0.000 0.757 72 L CB -0.475 41.681 42.059 0.162 0.000 0.899 72 L HN 0.213 nan 8.230 nan 0.000 0.434 73 R N 0.627 121.101 120.500 -0.043 0.000 2.061 73 R HA -0.185 4.154 4.340 -0.001 0.000 0.230 73 R C 2.378 178.584 176.300 -0.156 0.000 1.140 73 R CA 1.667 57.579 56.100 -0.314 0.000 0.940 73 R CB -0.286 29.869 30.300 -0.240 0.000 0.839 73 R HN 0.266 nan 8.270 nan 0.000 0.429 74 I N 0.646 121.172 120.570 -0.074 0.000 2.286 74 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 74 I C 1.538 177.634 176.117 -0.036 0.000 1.115 74 I CA 1.538 62.808 61.300 -0.051 0.000 1.392 74 I CB -0.023 37.957 38.000 -0.032 0.000 1.065 74 I HN 0.281 nan 8.210 nan 0.000 0.418 75 T N 0.028 114.580 114.554 -0.004 0.000 2.746 75 T HA -0.271 4.078 4.350 -0.001 0.000 0.267 75 T C 1.612 176.316 174.700 0.006 0.000 1.039 75 T CA 1.961 64.070 62.100 0.015 0.000 1.142 75 T CB -0.511 68.388 68.868 0.052 0.000 0.866 75 T HN 0.504 nan 8.240 nan 0.000 0.444 76 Y N 1.718 121.971 120.300 -0.078 0.000 2.114 76 Y HA -0.048 4.501 4.550 -0.001 0.000 0.284 76 Y C 1.993 177.840 175.900 -0.089 0.000 1.143 76 Y CA 1.144 59.192 58.100 -0.087 0.000 1.135 76 Y CB -0.575 37.789 38.460 -0.161 0.000 0.980 76 Y HN 0.120 nan 8.280 nan 0.000 0.499 77 L N -0.286 120.788 121.223 -0.248 0.000 2.201 77 L HA -0.155 4.184 4.340 -0.001 0.000 0.212 77 L C 2.193 178.913 176.870 -0.249 0.000 1.105 77 L CA 1.807 56.474 54.840 -0.288 0.000 0.775 77 L CB -0.777 41.217 42.059 -0.109 0.000 0.913 77 L HN 0.426 nan 8.230 nan 0.000 0.440 78 T N -4.837 109.612 114.554 -0.174 0.000 3.086 78 T HA 0.073 4.422 4.350 -0.001 0.000 0.250 78 T C 0.680 175.308 174.700 -0.120 0.000 1.074 78 T CA -0.175 61.853 62.100 -0.120 0.000 0.988 78 T CB 0.043 68.868 68.868 -0.070 0.000 0.988 78 T HN 0.348 nan 8.240 nan 0.000 0.530 79 E N 0.930 121.031 120.200 -0.164 0.000 2.586 79 E HA -0.154 4.195 4.350 -0.001 0.000 0.259 79 E C -0.612 175.965 176.600 -0.038 0.000 1.107 79 E CA 0.456 56.789 56.400 -0.112 0.000 0.754 79 E CB -2.254 27.380 29.700 -0.110 0.000 1.335 79 E HN 0.526 nan 8.360 nan 0.000 0.411 80 T N 0.927 115.467 114.554 -0.024 0.000 2.918 80 T HA 0.154 4.503 4.350 -0.001 0.000 0.302 80 T C 0.526 175.245 174.700 0.031 0.000 1.045 80 T CA -0.004 62.096 62.100 0.000 0.000 1.114 80 T CB 0.795 69.662 68.868 -0.001 0.000 0.965 80 T HN 0.062 nan 8.240 nan 0.000 0.540 81 K N 2.221 122.639 120.400 0.032 0.000 2.174 81 K HA 0.419 4.739 4.320 -0.001 0.000 0.275 81 K C -0.176 176.455 176.600 0.051 0.000 1.015 81 K CA -0.443 55.875 56.287 0.051 0.000 0.933 81 K CB 1.078 33.596 32.500 0.030 0.000 1.025 81 K HN 0.491 nan 8.250 nan 0.000 0.463 82 I N 2.355 122.971 120.570 0.077 0.000 2.365 82 I HA -0.048 4.122 4.170 -0.001 0.000 0.291 82 I C 1.027 177.132 176.117 -0.020 0.000 1.004 82 I CA 0.010 61.337 61.300 0.045 0.000 1.311 82 I CB 1.318 39.387 38.000 0.115 0.000 1.401 82 I HN 0.762 nan 8.210 nan 0.000 0.491 83 D N 5.833 126.217 120.400 -0.027 0.000 2.178 83 D HA 0.051 4.691 4.640 -0.001 0.000 0.217 83 D C 0.156 176.416 176.300 -0.066 0.000 0.992 83 D CA 1.564 55.539 54.000 -0.042 0.000 0.895 83 D CB 0.492 41.274 40.800 -0.030 0.000 1.031 83 D HN 0.383 nan 8.370 nan 0.000 0.453 84 K N -0.748 119.613 120.400 -0.064 0.000 2.443 84 K HA 0.515 4.835 4.320 -0.001 0.000 0.251 84 K C -1.477 175.064 176.600 -0.098 0.000 0.972 84 K CA -0.968 55.275 56.287 -0.073 0.000 0.833 84 K CB 2.455 34.923 32.500 -0.053 0.000 1.317 84 K HN -0.020 nan 8.250 nan 0.000 0.441 85 L N 1.316 122.469 121.223 -0.117 0.000 2.385 85 L HA 0.380 4.719 4.340 -0.001 0.000 0.273 85 L C -1.089 175.701 176.870 -0.134 0.000 0.990 85 L CA -0.817 53.909 54.840 -0.190 0.000 0.821 85 L CB 1.515 43.330 42.059 -0.407 0.000 1.279 85 L HN 0.823 nan 8.230 nan 0.000 0.412 86 c N 6.068 124.568 118.600 -0.167 0.000 2.281 86 c HA 0.862 5.431 4.570 -0.001 0.000 0.325 86 c C 0.055 173.993 174.090 -0.253 0.000 1.282 86 c CA -0.430 55.794 56.329 -0.175 0.000 1.640 86 c CB -0.225 42.156 42.510 -0.215 0.000 2.288 86 c HN 0.654 nan 8.230 nan 0.000 0.507 87 V N 3.897 123.718 119.914 -0.156 0.000 3.046 87 V HA 0.720 4.840 4.120 -0.001 0.000 0.316 87 V C -0.884 175.173 176.094 -0.062 0.000 1.104 87 V CA -0.859 61.388 62.300 -0.089 0.000 1.006 87 V CB 1.818 33.688 31.823 0.078 0.000 1.058 87 V HN 0.908 nan 8.190 nan 0.000 0.440 88 W N 3.323 124.667 121.300 0.075 0.000 2.291 88 W HA 0.361 5.020 4.660 -0.001 0.000 0.312 88 W C 0.535 177.108 176.519 0.091 0.000 1.061 88 W CA -0.319 57.068 57.345 0.069 0.000 1.296 88 W CB 1.628 31.111 29.460 0.038 0.000 1.223 88 W HN 1.027 nan 8.180 nan 0.000 0.421 89 N N 1.261 120.146 118.700 0.309 0.000 2.461 89 N HA -0.188 4.552 4.740 -0.001 0.000 0.188 89 N C 0.871 176.486 175.510 0.175 0.000 1.134 89 N CA 0.529 53.716 53.050 0.229 0.000 0.878 89 N CB -0.406 38.207 38.487 0.210 0.000 0.972 89 N HN 0.258 nan 8.380 nan 0.000 0.456 90 N N 0.727 119.535 118.700 0.181 0.000 2.512 90 N HA -0.145 4.595 4.740 -0.001 0.000 0.183 90 N C -0.049 175.504 175.510 0.072 0.000 1.073 90 N CA 0.595 53.709 53.050 0.108 0.000 0.911 90 N CB -0.065 38.472 38.487 0.083 0.000 0.964 90 N HN 0.653 nan 8.380 nan 0.000 0.447 91 K N -1.530 118.919 120.400 0.083 0.000 2.443 91 K HA 0.542 4.862 4.320 -0.001 0.000 0.251 91 K C -1.305 175.323 176.600 0.046 0.000 0.972 91 K CA -0.777 55.538 56.287 0.046 0.000 0.833 91 K CB 1.649 34.162 32.500 0.022 0.000 1.317 91 K HN -0.259 nan 8.250 nan 0.000 0.441 92 T N 2.874 117.439 114.554 0.018 0.000 2.823 92 T HA 0.410 4.760 4.350 -0.001 0.000 0.279 92 T C -2.312 172.380 174.700 -0.013 0.000 0.998 92 T CA -1.225 60.874 62.100 -0.002 0.000 0.994 92 T CB 1.275 70.136 68.868 -0.011 0.000 0.960 92 T HN 0.606 nan 8.240 nan 0.000 0.448 93 P HA 0.126 nan 4.420 nan 0.000 0.269 93 P C -0.327 176.982 177.300 0.015 0.000 1.215 93 P CA -0.377 62.691 63.100 -0.053 0.000 0.780 93 P CB 0.463 32.107 31.700 -0.094 0.000 0.898 94 N N -0.040 118.671 118.700 0.017 0.000 2.412 94 N HA 0.060 4.799 4.740 -0.001 0.000 0.254 94 N C 0.299 175.975 175.510 0.277 0.000 1.232 94 N CA 0.118 53.271 53.050 0.172 0.000 0.880 94 N CB 0.226 38.846 38.487 0.221 0.000 1.076 94 N HN 0.344 nan 8.380 nan 0.000 0.458 95 S N 1.685 117.570 115.700 0.309 0.000 2.565 95 S HA 0.312 4.781 4.470 -0.001 0.000 0.274 95 S C 0.063 174.880 174.600 0.362 0.000 1.309 95 S CA -0.666 57.745 58.200 0.351 0.000 1.043 95 S CB 0.320 63.767 63.200 0.411 0.000 0.939 95 S HN 0.284 nan 8.310 nan 0.000 0.504 96 I N 3.447 124.164 120.570 0.245 0.000 2.472 96 I HA 0.329 4.499 4.170 -0.001 0.000 0.290 96 I C 0.917 177.066 176.117 0.053 0.000 1.016 96 I CA -0.169 61.172 61.300 0.069 0.000 1.348 96 I CB 1.533 39.542 38.000 0.015 0.000 1.417 96 I HN 0.821 nan 8.210 nan 0.000 0.521 97 A N 4.789 127.448 122.820 -0.268 0.000 2.138 97 A HA 0.780 5.099 4.320 -0.001 0.000 0.203 97 A C 0.569 177.969 177.584 -0.306 0.000 1.286 97 A CA 0.525 52.244 52.037 -0.530 0.000 0.929 97 A CB 0.393 18.611 19.000 -1.305 0.000 0.975 97 A HN 0.742 nan 8.150 nan 0.000 0.480 98 A N -0.887 121.791 122.820 -0.237 0.000 2.608 98 A HA 0.694 5.013 4.320 -0.001 0.000 0.292 98 A C -1.475 176.035 177.584 -0.124 0.000 1.066 98 A CA -0.186 51.756 52.037 -0.158 0.000 0.676 98 A CB 0.681 19.579 19.000 -0.170 0.000 1.277 98 A HN 0.756 nan 8.150 nan 0.000 0.413 99 I N 0.945 121.467 120.570 -0.080 0.000 2.692 99 I HA 0.648 4.817 4.170 -0.001 0.000 0.293 99 I C -0.511 175.581 176.117 -0.042 0.000 1.200 99 I CA -0.159 61.103 61.300 -0.063 0.000 1.036 99 I CB 2.276 40.254 38.000 -0.038 0.000 1.258 99 I HN 0.985 nan 8.210 nan 0.000 0.421 100 S N 6.480 122.157 115.700 -0.039 0.000 2.568 100 S HA 0.869 5.338 4.470 -0.001 0.000 0.293 100 S C -0.842 173.748 174.600 -0.017 0.000 1.089 100 S CA -0.853 57.331 58.200 -0.026 0.000 0.945 100 S CB 2.324 65.507 63.200 -0.028 0.000 1.077 100 S HN 0.610 nan 8.310 nan 0.000 0.485 101 M N 1.492 121.086 119.600 -0.010 0.000 2.501 101 M HA 0.584 5.063 4.480 -0.001 0.000 0.293 101 M C -1.033 175.263 176.300 -0.006 0.000 1.192 101 M CA -0.270 55.029 55.300 -0.003 0.000 0.886 101 M CB 2.764 35.366 32.600 0.005 0.000 1.710 101 M HN 0.845 nan 8.290 nan 0.000 0.457 102 K N 2.358 122.755 120.400 -0.005 0.000 2.525 102 K HA 0.551 4.870 4.320 -0.001 0.000 0.254 102 K C -1.934 174.664 176.600 -0.005 0.000 0.934 102 K CA -0.562 55.721 56.287 -0.006 0.000 0.802 102 K CB 1.887 34.382 32.500 -0.009 0.000 1.295 102 K HN 0.980 nan 8.250 nan 0.000 0.433 103 N N 0.000 118.697 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667