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 1s5e_1_L DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.706 174.700 0.011 0.000 1.109 1 T CA 0.000 62.107 62.100 0.012 0.000 1.349 1 T CB 0.000 68.876 68.868 0.014 0.000 0.612 2 P HA 0.325 nan 4.420 nan 0.000 0.271 2 P C -0.010 177.296 177.300 0.010 0.000 1.218 2 P CA -0.304 62.804 63.100 0.013 0.000 0.780 2 P CB 0.968 32.683 31.700 0.025 0.000 0.901 3 Q N 0.687 120.489 119.800 0.004 0.000 2.282 3 Q HA 0.093 4.433 4.340 0.000 0.000 0.206 3 Q C -0.043 175.956 176.000 -0.002 0.000 0.878 3 Q CA 0.145 55.949 55.803 0.001 0.000 0.944 3 Q CB 0.224 28.962 28.738 -0.000 0.000 1.100 3 Q HN 0.677 nan 8.270 nan 0.000 0.509 4 N N -1.580 117.119 118.700 -0.003 0.000 2.927 4 N HA 0.127 4.867 4.740 0.000 0.000 0.248 4 N C -0.143 175.359 175.510 -0.013 0.000 1.443 4 N CA -0.681 52.364 53.050 -0.009 0.000 0.870 4 N CB 0.232 38.712 38.487 -0.012 0.000 1.444 4 N HN -0.074 nan 8.380 nan 0.000 0.519 5 I N -0.527 120.029 120.570 -0.024 0.000 2.546 5 I HA -0.153 4.017 4.170 0.000 0.000 0.255 5 I C 0.962 177.055 176.117 -0.040 0.000 1.163 5 I CA 1.385 62.662 61.300 -0.038 0.000 1.457 5 I CB -0.068 37.899 38.000 -0.054 0.000 1.092 5 I HN 0.715 nan 8.210 nan 0.000 0.434 6 T N 0.629 115.163 114.554 -0.034 0.000 2.737 6 T HA -0.148 4.202 4.350 0.000 0.000 0.265 6 T C 1.424 176.112 174.700 -0.019 0.000 1.038 6 T CA 1.666 63.746 62.100 -0.034 0.000 1.144 6 T CB -0.262 68.587 68.868 -0.030 0.000 0.866 6 T HN 0.385 nan 8.240 nan 0.000 0.434 7 D N 0.827 121.221 120.400 -0.010 0.000 2.178 7 D HA -0.047 4.593 4.640 0.000 0.000 0.202 7 D C 2.213 178.523 176.300 0.016 0.000 0.974 7 D CA 0.360 54.359 54.000 -0.001 0.000 0.841 7 D CB -0.749 40.050 40.800 -0.002 0.000 0.953 7 D HN 0.158 nan 8.370 nan 0.000 0.478 8 L N 0.028 121.267 121.223 0.027 0.000 1.994 8 L HA -0.143 4.197 4.340 0.000 0.000 0.208 8 L C 2.675 179.627 176.870 0.136 0.000 1.071 8 L CA 1.680 56.568 54.840 0.079 0.000 0.745 8 L CB -1.116 40.976 42.059 0.054 0.000 0.892 8 L HN 0.339 nan 8.230 nan 0.000 0.431 9 c N -0.081 118.546 118.600 0.045 0.000 2.413 9 c HA -0.104 4.466 4.570 0.000 0.000 0.277 9 c C 3.145 177.282 174.090 0.078 0.000 1.265 9 c CA 1.028 57.370 56.329 0.022 0.000 1.752 9 c CB -1.484 40.977 42.510 -0.082 0.000 1.998 9 c HN 0.771 nan 8.230 nan 0.000 0.489 10 A N -0.486 122.357 122.820 0.037 0.000 2.125 10 A HA -0.166 4.154 4.320 0.000 0.000 0.219 10 A C 1.930 179.521 177.584 0.011 0.000 1.156 10 A CA 1.463 53.513 52.037 0.020 0.000 0.671 10 A CB -0.537 18.463 19.000 0.000 0.000 0.794 10 A HN 0.797 nan 8.150 nan 0.000 0.459 11 E N -1.877 118.321 120.200 -0.003 0.000 2.435 11 E HA 0.013 4.363 4.350 0.000 0.000 0.195 11 E C -0.756 175.627 176.600 -0.361 0.000 1.029 11 E CA 0.137 56.423 56.400 -0.190 0.000 0.865 11 E CB 0.063 29.583 29.700 -0.300 0.000 0.833 11 E HN 0.768 nan 8.360 nan 0.000 0.510 12 Y N 0.060 120.393 120.300 0.056 0.000 2.468 12 Y HA 0.208 4.759 4.550 0.000 0.000 0.342 12 Y C 0.285 176.261 175.900 0.127 0.000 1.021 12 Y CA -1.361 56.813 58.100 0.124 0.000 1.079 12 Y CB 0.877 39.392 38.460 0.091 0.000 1.226 12 Y HN 0.014 nan 8.280 nan 0.000 0.460 13 H N -0.799 118.419 119.070 0.247 0.000 2.562 13 H HA 0.369 4.925 4.556 0.000 0.000 0.352 13 H C -0.390 175.081 175.328 0.238 0.000 1.125 13 H CA -0.627 55.528 56.048 0.177 0.000 1.379 13 H CB 0.320 30.159 29.762 0.128 0.000 1.464 13 H HN 0.771 nan 8.280 nan 0.000 0.563 14 N N 0.067 118.799 118.700 0.053 0.000 2.758 14 N HA -0.206 4.534 4.740 0.000 0.000 0.248 14 N C -1.156 174.370 175.510 0.025 0.000 1.076 14 N CA 1.080 54.145 53.050 0.024 0.000 0.696 14 N CB -0.848 37.638 38.487 -0.002 0.000 0.979 14 N HN 0.817 nan 8.380 nan 0.000 0.550 15 T N 0.031 114.564 114.554 -0.035 0.000 2.903 15 T HA 0.635 4.985 4.350 0.000 0.000 0.299 15 T C -1.378 173.231 174.700 -0.151 0.000 1.093 15 T CA -0.610 61.395 62.100 -0.157 0.000 1.002 15 T CB 1.888 70.649 68.868 -0.178 0.000 1.127 15 T HN 0.319 nan 8.240 nan 0.000 0.488 16 Q N 2.040 121.707 119.800 -0.221 0.000 2.522 16 Q HA 0.527 4.867 4.340 0.000 0.000 0.285 16 Q C -1.773 174.060 176.000 -0.278 0.000 0.982 16 Q CA -1.008 54.662 55.803 -0.221 0.000 0.805 16 Q CB 1.098 29.690 28.738 -0.243 0.000 1.457 16 Q HN 0.413 nan 8.270 nan 0.000 0.394 17 I N 2.352 122.779 120.570 -0.237 0.000 2.365 17 I HA 0.290 4.460 4.170 0.000 0.000 0.291 17 I C -0.523 175.436 176.117 -0.263 0.000 1.004 17 I CA -0.311 60.864 61.300 -0.209 0.000 1.311 17 I CB 0.735 38.663 38.000 -0.121 0.000 1.401 17 I HN 0.705 nan 8.210 nan 0.000 0.491 18 H N 3.421 122.456 119.070 -0.059 0.000 2.504 18 H HA 0.306 4.862 4.556 0.000 0.000 0.322 18 H C -0.231 175.030 175.328 -0.112 0.000 1.055 18 H CA -0.330 55.690 56.048 -0.046 0.000 1.231 18 H CB 1.202 30.953 29.762 -0.017 0.000 1.417 18 H HN 0.425 nan 8.280 nan 0.000 0.472 19 T N 5.579 120.151 114.554 0.029 0.000 2.728 19 T HA 0.085 4.435 4.350 0.000 0.000 0.296 19 T C 0.673 175.327 174.700 -0.077 0.000 0.940 19 T CA -0.522 61.556 62.100 -0.036 0.000 1.013 19 T CB 0.708 69.561 68.868 -0.025 0.000 0.912 19 T HN 0.322 nan 8.240 nan 0.000 0.484 20 L N 2.855 123.986 121.223 -0.153 0.000 2.445 20 L HA 0.316 4.656 4.340 0.000 0.000 0.207 20 L C 1.092 177.892 176.870 -0.115 0.000 1.053 20 L CA 0.631 55.327 54.840 -0.239 0.000 0.841 20 L CB -1.524 40.189 42.059 -0.576 0.000 1.074 20 L HN 0.725 nan 8.230 nan 0.000 0.479 21 N N 1.198 119.856 118.700 -0.069 0.000 2.705 21 N HA -0.226 4.514 4.740 0.000 0.000 0.255 21 N C -0.615 174.910 175.510 0.025 0.000 1.008 21 N CA 0.714 53.756 53.050 -0.013 0.000 0.742 21 N CB -0.650 37.831 38.487 -0.011 0.000 0.906 21 N HN 0.372 nan 8.380 nan 0.000 0.541 22 D N -0.440 120.001 120.400 0.068 0.000 2.623 22 D HA 0.225 4.865 4.640 0.000 0.000 0.241 22 D C -0.995 175.478 176.300 0.289 0.000 1.241 22 D CA -0.836 53.261 54.000 0.162 0.000 0.788 22 D CB 1.122 42.034 40.800 0.187 0.000 1.413 22 D HN 0.198 nan 8.370 nan 0.000 0.429 23 K N 1.192 121.739 120.400 0.245 0.000 2.180 23 K HA 0.430 4.750 4.320 0.000 0.000 0.251 23 K C 0.126 176.878 176.600 0.254 0.000 1.014 23 K CA -0.548 55.869 56.287 0.217 0.000 0.913 23 K CB 0.746 33.310 32.500 0.107 0.000 1.008 23 K HN 0.368 nan 8.250 nan 0.000 0.490 24 I N 2.404 123.024 120.570 0.083 0.000 2.556 24 I HA -0.063 4.107 4.170 0.000 0.000 0.284 24 I C 0.923 177.095 176.117 0.092 0.000 1.114 24 I CA -0.153 61.034 61.300 -0.188 0.000 1.418 24 I CB 0.264 38.221 38.000 -0.072 0.000 1.394 24 I HN 0.678 nan 8.210 nan 0.000 0.552 25 F N 5.485 125.357 119.950 -0.131 0.000 2.187 25 F HA -0.014 4.513 4.527 -0.000 0.000 0.295 25 F C 1.266 177.109 175.800 0.072 0.000 1.091 25 F CA 0.684 58.704 58.000 0.033 0.000 1.308 25 F CB 0.266 39.269 39.000 0.005 0.000 1.030 25 F HN 0.521 nan 8.300 nan 0.000 0.487 26 S N -1.496 114.112 115.700 -0.154 0.000 2.556 26 S HA 0.440 4.910 4.470 0.000 0.000 0.271 26 S C -1.638 172.717 174.600 -0.409 0.000 1.135 26 S CA -0.604 57.348 58.200 -0.413 0.000 0.858 26 S CB 1.710 64.765 63.200 -0.241 0.000 1.114 26 S HN 0.228 nan 8.310 nan 0.000 0.468 27 Y N 1.028 120.884 120.300 -0.740 0.000 2.373 27 Y HA 0.650 5.200 4.550 0.000 0.000 0.336 27 Y C -1.007 174.698 175.900 -0.325 0.000 0.979 27 Y CA -0.145 57.656 58.100 -0.499 0.000 1.080 27 Y CB 2.193 40.297 38.460 -0.593 0.000 1.190 27 Y HN 0.879 nan 8.280 nan 0.000 0.446 28 T N 6.204 120.261 114.554 -0.828 0.000 2.848 28 T HA 0.358 4.708 4.350 0.000 0.000 0.285 28 T C -1.473 172.799 174.700 -0.713 0.000 0.995 28 T CA -0.748 61.007 62.100 -0.575 0.000 0.970 28 T CB 1.458 70.139 68.868 -0.312 0.000 0.976 28 T HN 0.692 nan 8.240 nan 0.000 0.441 29 E N 1.494 121.443 120.200 -0.419 0.000 2.272 29 E HA 0.606 4.956 4.350 0.000 0.000 0.269 29 E C -1.344 175.191 176.600 -0.109 0.000 0.877 29 E CA -0.618 55.637 56.400 -0.242 0.000 0.755 29 E CB 1.572 31.243 29.700 -0.048 0.000 1.192 29 E HN 0.519 nan 8.360 nan 0.000 0.422 30 S N 4.396 120.053 115.700 -0.072 0.000 2.538 30 S HA 0.334 4.804 4.470 0.000 0.000 0.288 30 S C 0.085 174.676 174.600 -0.016 0.000 1.108 30 S CA -0.858 57.317 58.200 -0.042 0.000 0.971 30 S CB 1.005 64.178 63.200 -0.046 0.000 1.041 30 S HN 0.604 nan 8.310 nan 0.000 0.483 31 L N 2.555 123.772 121.223 -0.009 0.000 2.808 31 L HA 0.643 4.983 4.340 0.000 0.000 0.246 31 L C 0.520 177.389 176.870 -0.002 0.000 1.153 31 L CA -0.394 54.446 54.840 -0.000 0.000 0.956 31 L CB -0.660 41.402 42.059 0.005 0.000 1.270 31 L HN 0.632 nan 8.230 nan 0.000 0.528 32 A N 1.086 123.902 122.820 -0.006 0.000 2.498 32 A HA 0.478 4.798 4.320 0.000 0.000 0.239 32 A C 0.962 178.545 177.584 -0.002 0.000 1.068 32 A CA 0.450 52.483 52.037 -0.006 0.000 0.766 32 A CB -0.020 18.974 19.000 -0.010 0.000 1.003 32 A HN 0.510 nan 8.150 nan 0.000 0.497 33 G N 0.342 109.141 108.800 -0.001 0.000 2.272 33 G HA2 0.404 4.364 3.960 0.000 0.000 0.247 33 G HA3 0.404 4.364 3.960 0.000 0.000 0.247 33 G C 0.744 175.645 174.900 0.001 0.000 1.272 33 G CA 0.422 45.522 45.100 0.001 0.000 0.921 33 G HN 1.554 nan 8.290 nan 0.000 0.495 34 K N 0.739 121.142 120.400 0.003 0.000 3.553 34 K HA -0.143 4.177 4.320 0.000 0.000 0.303 34 K C 1.091 177.693 176.600 0.005 0.000 1.327 34 K CA 1.596 57.885 56.287 0.004 0.000 0.983 34 K CB -1.375 31.126 32.500 0.001 0.000 1.275 34 K HN 0.768 nan 8.250 nan 0.000 0.453 35 R N 0.348 120.850 120.500 0.003 0.000 2.734 35 R HA 0.171 4.511 4.340 0.000 0.000 0.395 35 R C -0.942 175.358 176.300 -0.000 0.000 1.096 35 R CA -0.263 55.837 56.100 0.001 0.000 1.071 35 R CB 0.734 31.030 30.300 -0.007 0.000 1.348 35 R HN 0.423 nan 8.270 nan 0.000 0.600 36 E N 2.587 122.792 120.200 0.008 0.000 1.858 36 E HA 0.173 4.523 4.350 0.000 0.000 0.267 36 E C 0.639 177.249 176.600 0.016 0.000 1.215 36 E CA 0.198 56.605 56.400 0.011 0.000 0.952 36 E CB 0.317 30.026 29.700 0.017 0.000 1.058 36 E HN 0.295 nan 8.360 nan 0.000 0.407 37 M N -0.414 119.187 119.600 0.003 0.000 2.880 37 M HA 0.847 5.327 4.480 0.000 0.000 0.269 37 M C -1.662 174.617 176.300 -0.036 0.000 1.248 37 M CA -1.203 54.100 55.300 0.004 0.000 0.821 37 M CB 1.663 34.268 32.600 0.009 0.000 1.650 37 M HN 0.190 nan 8.290 nan 0.000 0.479 38 A N 1.127 123.923 122.820 -0.040 0.000 2.454 38 A HA 0.943 5.263 4.320 0.000 0.000 0.302 38 A C -1.434 176.079 177.584 -0.118 0.000 1.079 38 A CA -0.798 51.151 52.037 -0.147 0.000 0.731 38 A CB 1.659 20.612 19.000 -0.078 0.000 1.299 38 A HN 0.822 nan 8.150 nan 0.000 0.413 39 I N 2.118 122.550 120.570 -0.230 0.000 2.534 39 I HA 0.452 4.622 4.170 0.000 0.000 0.288 39 I C -0.674 175.353 176.117 -0.151 0.000 1.077 39 I CA -0.468 60.759 61.300 -0.121 0.000 1.051 39 I CB 1.921 39.853 38.000 -0.113 0.000 1.234 39 I HN 0.736 nan 8.210 nan 0.000 0.425 40 I N 2.554 123.125 120.570 0.002 0.000 2.693 40 I HA 0.861 5.031 4.170 0.000 0.000 0.303 40 I C -0.298 175.848 176.117 0.048 0.000 1.025 40 I CA -0.349 60.951 61.300 -0.000 0.000 1.086 40 I CB 2.376 40.406 38.000 0.050 0.000 1.268 40 I HN 0.585 nan 8.210 nan 0.000 0.440 41 T N 0.396 114.925 114.554 -0.042 0.000 2.906 41 T HA 0.695 5.045 4.350 0.000 0.000 0.295 41 T C -0.924 173.698 174.700 -0.129 0.000 1.075 41 T CA -0.546 61.579 62.100 0.043 0.000 1.005 41 T CB 1.679 70.609 68.868 0.103 0.000 1.136 41 T HN 0.460 nan 8.240 nan 0.000 0.498 42 F N 0.801 120.869 119.950 0.198 0.000 2.541 42 F HA 0.510 5.037 4.527 -0.000 0.000 0.331 42 F C 1.850 177.663 175.800 0.023 0.000 1.057 42 F CA -1.369 56.740 58.000 0.181 0.000 0.975 42 F CB 1.966 41.059 39.000 0.155 0.000 1.246 42 F HN 0.821 nan 8.300 nan 0.000 0.484 43 K N -0.063 120.426 120.400 0.147 0.000 2.281 43 K HA -0.192 4.128 4.320 0.000 0.000 0.203 43 K C 0.799 177.297 176.600 -0.171 0.000 1.046 43 K CA 1.847 57.995 56.287 -0.233 0.000 0.938 43 K CB -0.464 31.975 32.500 -0.103 0.000 0.737 43 K HN 0.632 nan 8.250 nan 0.000 0.458 44 N N 0.554 119.247 118.700 -0.012 0.000 2.461 44 N HA 0.003 4.743 4.740 0.000 0.000 0.188 44 N C 1.076 176.559 175.510 -0.044 0.000 1.134 44 N CA 0.914 53.947 53.050 -0.029 0.000 0.878 44 N CB 0.385 38.874 38.487 0.002 0.000 0.972 44 N HN 0.510 nan 8.380 nan 0.000 0.456 45 G N -1.228 107.544 108.800 -0.047 0.000 2.195 45 G HA2 -0.207 3.753 3.960 0.000 0.000 0.246 45 G HA3 -0.207 3.753 3.960 0.000 0.000 0.246 45 G C 0.232 175.099 174.900 -0.056 0.000 0.984 45 G CA 0.124 45.188 45.100 -0.060 0.000 0.633 45 G HN 0.815 nan 8.290 nan 0.000 0.525 46 A N 0.367 123.183 122.820 -0.005 0.000 2.488 46 A HA 0.616 4.936 4.320 0.000 0.000 0.249 46 A C 0.572 178.065 177.584 -0.153 0.000 1.083 46 A CA 1.524 53.482 52.037 -0.133 0.000 0.768 46 A CB 0.322 19.315 19.000 -0.012 0.000 1.017 46 A HN 0.820 nan 8.150 nan 0.000 0.496 47 T N 2.263 116.486 114.554 -0.552 0.000 2.861 47 T HA 0.681 5.031 4.350 0.000 0.000 0.287 47 T C -1.063 173.194 174.700 -0.738 0.000 1.003 47 T CA 0.036 61.904 62.100 -0.386 0.000 0.977 47 T CB 0.608 69.339 68.868 -0.228 0.000 0.996 47 T HN 0.395 nan 8.240 nan 0.000 0.448 48 F N 1.600 121.591 119.950 0.068 0.000 2.601 48 F HA 0.501 5.028 4.527 -0.000 0.000 0.309 48 F C -0.019 175.828 175.800 0.078 0.000 1.089 48 F CA -1.125 56.938 58.000 0.104 0.000 0.940 48 F CB 2.084 41.184 39.000 0.167 0.000 1.273 48 F HN 0.471 nan 8.300 nan 0.000 0.450 49 Q N 0.610 120.572 119.800 0.270 0.000 2.301 49 Q HA 0.820 5.160 4.340 0.000 0.000 0.267 49 Q C -1.739 174.379 176.000 0.197 0.000 1.035 49 Q CA -1.132 54.775 55.803 0.174 0.000 0.856 49 Q CB 2.522 31.336 28.738 0.127 0.000 1.337 49 Q HN 0.439 nan 8.270 nan 0.000 0.450 50 V N 2.340 122.338 119.914 0.140 0.000 2.364 50 V HA 0.152 4.272 4.120 0.000 0.000 0.272 50 V C 0.075 176.241 176.094 0.120 0.000 1.036 50 V CA -0.486 61.896 62.300 0.136 0.000 0.880 50 V CB 0.795 32.683 31.823 0.107 0.000 0.991 50 V HN 0.781 nan 8.190 nan 0.000 0.460 51 E N 2.646 122.939 120.200 0.156 0.000 2.418 51 E HA 0.128 4.479 4.350 0.000 0.000 0.261 51 E C -0.333 176.353 176.600 0.142 0.000 1.070 51 E CA -0.343 56.151 56.400 0.158 0.000 0.931 51 E CB 1.050 30.886 29.700 0.226 0.000 0.954 51 E HN 0.479 nan 8.360 nan 0.000 0.439 52 V N 4.613 124.595 119.914 0.114 0.000 2.617 52 V HA -0.012 4.108 4.120 0.000 0.000 0.304 52 V C -2.002 174.204 176.094 0.187 0.000 1.040 52 V CA -1.038 61.323 62.300 0.102 0.000 1.149 52 V CB 0.019 31.877 31.823 0.057 0.000 0.914 52 V HN 0.603 nan 8.190 nan 0.000 0.487 53 P HA 0.310 nan 4.420 nan 0.000 0.264 53 P C 0.308 177.726 177.300 0.197 0.000 1.193 53 P CA 0.709 63.970 63.100 0.269 0.000 0.763 53 P CB 0.581 32.350 31.700 0.115 0.000 0.810 54 G N 0.661 109.571 108.800 0.183 0.000 2.731 54 G HA2 0.321 4.281 3.960 0.000 0.000 0.309 54 G HA3 0.321 4.281 3.960 0.000 0.000 0.309 54 G C 0.716 175.548 174.900 -0.113 0.000 1.273 54 G CA 0.039 45.118 45.100 -0.035 0.000 0.798 54 G HN 0.312 nan 8.290 nan 0.000 0.509 55 S N -0.397 115.228 115.700 -0.125 0.000 2.507 55 S HA -0.143 4.327 4.470 0.000 0.000 0.235 55 S C 1.808 176.313 174.600 -0.159 0.000 0.988 55 S CA 1.907 60.045 58.200 -0.104 0.000 0.944 55 S CB -0.167 62.988 63.200 -0.075 0.000 0.762 55 S HN 0.702 nan 8.310 nan 0.000 0.526 56 Q N 0.683 120.291 119.800 -0.320 0.000 2.482 56 Q HA 0.051 4.392 4.340 0.000 0.000 0.209 56 Q C -0.432 175.389 176.000 -0.298 0.000 0.961 56 Q CA 0.556 56.148 55.803 -0.351 0.000 0.945 56 Q CB -0.673 27.786 28.738 -0.465 0.000 1.012 56 Q HN 0.814 nan 8.270 nan 0.000 0.515 57 H N 0.925 119.946 119.070 -0.080 0.000 2.472 57 H HA 0.497 5.053 4.556 0.000 0.000 0.338 57 H C 0.130 175.447 175.328 -0.018 0.000 1.133 57 H CA -1.073 54.942 56.048 -0.055 0.000 1.216 57 H CB 1.556 31.293 29.762 -0.042 0.000 1.497 57 H HN 0.196 nan 8.280 nan 0.000 0.500 58 I N -1.091 119.560 120.570 0.135 0.000 2.970 58 I HA 0.194 4.364 4.170 0.000 0.000 0.310 58 I C 0.454 176.617 176.117 0.077 0.000 1.010 58 I CA -0.709 60.642 61.300 0.086 0.000 1.228 58 I CB 0.937 38.984 38.000 0.078 0.000 1.433 58 I HN 0.479 nan 8.210 nan 0.000 0.573 59 D N 1.489 121.922 120.400 0.055 0.000 2.123 59 D HA -0.180 4.460 4.640 0.000 0.000 0.196 59 D C 2.300 178.622 176.300 0.037 0.000 0.992 59 D CA 2.126 56.152 54.000 0.043 0.000 0.833 59 D CB -0.159 40.661 40.800 0.034 0.000 0.954 59 D HN 0.796 nan 8.370 nan 0.000 0.455 60 S N -0.169 115.555 115.700 0.041 0.000 2.474 60 S HA -0.140 4.330 4.470 0.000 0.000 0.235 60 S C 1.738 176.356 174.600 0.030 0.000 0.997 60 S CA 0.661 58.883 58.200 0.037 0.000 0.949 60 S CB -0.250 62.977 63.200 0.045 0.000 0.766 60 S HN 0.294 nan 8.310 nan 0.000 0.517 61 Q N 0.621 120.439 119.800 0.029 0.000 2.389 61 Q HA 0.013 4.353 4.340 0.000 0.000 0.204 61 Q C 2.081 178.052 176.000 -0.047 0.000 0.944 61 Q CA 0.695 56.495 55.803 -0.005 0.000 0.908 61 Q CB -0.037 28.691 28.738 -0.017 0.000 1.002 61 Q HN 0.565 nan 8.270 nan 0.000 0.493 62 K N 1.344 121.730 120.400 -0.023 0.000 2.057 62 K HA -0.169 4.151 4.320 0.000 0.000 0.207 62 K C 1.956 178.543 176.600 -0.020 0.000 1.049 62 K CA 1.685 57.955 56.287 -0.028 0.000 0.931 62 K CB -0.374 32.129 32.500 0.004 0.000 0.714 62 K HN 0.502 nan 8.250 nan 0.000 0.440 63 K N 0.722 121.119 120.400 -0.005 0.000 2.147 63 K HA -0.004 4.316 4.320 0.000 0.000 0.205 63 K C 2.296 178.894 176.600 -0.004 0.000 1.049 63 K CA 1.578 57.865 56.287 -0.000 0.000 0.936 63 K CB -0.354 32.150 32.500 0.007 0.000 0.722 63 K HN 0.185 nan 8.250 nan 0.000 0.446 64 A N 1.500 124.315 122.820 -0.009 0.000 1.970 64 A HA 0.073 4.393 4.320 0.000 0.000 0.216 64 A C 2.096 179.672 177.584 -0.014 0.000 1.170 64 A CA 0.653 52.686 52.037 -0.006 0.000 0.645 64 A CB -0.407 18.593 19.000 0.001 0.000 0.816 64 A HN 0.300 nan 8.150 nan 0.000 0.447 65 I N -0.092 120.453 120.570 -0.042 0.000 2.226 65 I HA -0.219 3.951 4.170 0.000 0.000 0.245 65 I C 2.318 178.433 176.117 -0.004 0.000 1.100 65 I CA 1.161 62.435 61.300 -0.044 0.000 1.374 65 I CB -0.209 37.724 38.000 -0.112 0.000 1.057 65 I HN 0.265 nan 8.210 nan 0.000 0.413 66 E N 0.487 120.686 120.200 -0.002 0.000 2.072 66 E HA -0.222 4.128 4.350 0.000 0.000 0.191 66 E C 2.141 178.752 176.600 0.018 0.000 0.985 66 E CA 0.892 57.300 56.400 0.013 0.000 0.801 66 E CB -0.388 29.318 29.700 0.011 0.000 0.750 66 E HN 0.432 nan 8.360 nan 0.000 0.452 67 R N 0.228 120.734 120.500 0.011 0.000 2.091 67 R HA -0.152 4.188 4.340 0.000 0.000 0.238 67 R C 2.316 178.626 176.300 0.017 0.000 1.136 67 R CA 1.756 57.863 56.100 0.011 0.000 0.959 67 R CB -0.187 30.117 30.300 0.006 0.000 0.856 67 R HN 0.064 nan 8.270 nan 0.000 0.437 68 M N 1.124 120.738 119.600 0.023 0.000 2.117 68 M HA -0.117 4.363 4.480 0.000 0.000 0.262 68 M C 1.630 177.967 176.300 0.061 0.000 1.065 68 M CA 1.816 57.138 55.300 0.036 0.000 1.114 68 M CB -0.012 32.612 32.600 0.040 0.000 1.361 68 M HN 0.016 nan 8.290 nan 0.000 0.408 69 K N -0.129 120.316 120.400 0.075 0.000 2.063 69 K HA -0.177 4.143 4.320 0.000 0.000 0.208 69 K C 1.641 178.283 176.600 0.070 0.000 1.048 69 K CA 1.571 57.930 56.287 0.121 0.000 0.928 69 K CB -0.431 32.143 32.500 0.123 0.000 0.713 69 K HN 0.392 nan 8.250 nan 0.000 0.442 70 D N 0.150 120.567 120.400 0.029 0.000 2.097 70 D HA -0.116 4.524 4.640 0.000 0.000 0.195 70 D C 1.909 178.187 176.300 -0.036 0.000 0.989 70 D CA 1.353 55.347 54.000 -0.010 0.000 0.827 70 D CB -0.413 40.384 40.800 -0.004 0.000 0.966 70 D HN 0.121 nan 8.370 nan 0.000 0.456 71 T N 1.075 115.622 114.554 -0.011 0.000 2.777 71 T HA -0.042 4.308 4.350 0.000 0.000 0.266 71 T C 2.196 176.882 174.700 -0.022 0.000 1.040 71 T CA 0.537 62.629 62.100 -0.014 0.000 1.141 71 T CB -0.196 68.673 68.868 0.003 0.000 0.868 71 T HN 0.107 nan 8.240 nan 0.000 0.444 72 L N 0.504 121.728 121.223 0.002 0.000 2.056 72 L HA -0.014 4.326 4.340 0.000 0.000 0.207 72 L C 2.845 179.609 176.870 -0.177 0.000 1.078 72 L CA 1.191 56.045 54.840 0.023 0.000 0.749 72 L CB -0.525 41.639 42.059 0.175 0.000 0.901 72 L HN 0.176 nan 8.230 nan 0.000 0.433 73 R N 0.505 120.742 120.500 -0.439 0.000 2.083 73 R HA -0.218 4.122 4.340 0.000 0.000 0.237 73 R C 2.191 178.284 176.300 -0.345 0.000 1.137 73 R CA 1.862 57.438 56.100 -0.873 0.000 0.951 73 R CB -0.206 29.703 30.300 -0.651 0.000 0.851 73 R HN 0.208 nan 8.270 nan 0.000 0.434 74 I N 0.571 121.030 120.570 -0.185 0.000 3.030 74 I HA 0.061 4.231 4.170 0.000 0.000 0.270 74 I C 1.966 178.036 176.117 -0.079 0.000 1.211 74 I CA 0.803 62.037 61.300 -0.109 0.000 1.479 74 I CB 0.153 38.105 38.000 -0.080 0.000 1.105 74 I HN 0.274 nan 8.210 nan 0.000 0.447 75 A N -0.164 122.625 122.820 -0.052 0.000 1.902 75 A HA -0.287 4.033 4.320 0.000 0.000 0.217 75 A C 2.323 179.894 177.584 -0.023 0.000 1.181 75 A CA 1.902 53.926 52.037 -0.021 0.000 0.623 75 A CB -1.200 17.811 19.000 0.017 0.000 0.818 75 A HN 0.565 nan 8.150 nan 0.000 0.443 76 Y N 0.609 120.840 120.300 -0.114 0.000 2.097 76 Y HA -0.195 4.355 4.550 0.000 0.000 0.282 76 Y C 1.912 177.753 175.900 -0.098 0.000 1.152 76 Y CA 2.025 60.061 58.100 -0.106 0.000 1.136 76 Y CB -0.455 37.932 38.460 -0.122 0.000 0.975 76 Y HN 0.201 nan 8.280 nan 0.000 0.498 77 L N -0.251 120.779 121.223 -0.322 0.000 2.093 77 L HA -0.173 4.167 4.340 0.000 0.000 0.208 77 L C 2.416 179.120 176.870 -0.276 0.000 1.085 77 L CA 1.868 56.490 54.840 -0.362 0.000 0.755 77 L CB -0.942 41.031 42.059 -0.142 0.000 0.904 77 L HN 0.413 nan 8.230 nan 0.000 0.435 78 T N -3.979 110.466 114.554 -0.181 0.000 3.148 78 T HA -0.016 4.334 4.350 0.000 0.000 0.253 78 T C 0.662 175.287 174.700 -0.125 0.000 1.134 78 T CA 0.088 62.112 62.100 -0.127 0.000 1.051 78 T CB -0.203 68.618 68.868 -0.079 0.000 0.959 78 T HN 0.414 nan 8.240 nan 0.000 0.525 79 E N 0.180 120.276 120.200 -0.172 0.000 2.476 79 E HA -0.169 4.181 4.350 0.000 0.000 0.251 79 E C 0.168 176.742 176.600 -0.043 0.000 1.130 79 E CA 0.020 56.348 56.400 -0.120 0.000 0.736 79 E CB -2.054 27.579 29.700 -0.112 0.000 1.298 79 E HN 0.843 nan 8.360 nan 0.000 0.400 80 A N 1.503 124.306 122.820 -0.029 0.000 2.450 80 A HA 0.204 4.524 4.320 0.000 0.000 0.255 80 A C 0.471 178.079 177.584 0.041 0.000 1.096 80 A CA -0.002 52.036 52.037 0.002 0.000 0.778 80 A CB 0.552 19.552 19.000 -0.000 0.000 1.031 80 A HN 0.219 nan 8.150 nan 0.000 0.494 81 K N 2.431 122.857 120.400 0.042 0.000 2.379 81 K HA 0.282 4.602 4.320 0.000 0.000 0.284 81 K C -0.291 176.352 176.600 0.071 0.000 1.044 81 K CA -0.135 56.192 56.287 0.067 0.000 0.974 81 K CB 0.503 33.029 32.500 0.045 0.000 0.962 81 K HN 0.626 nan 8.250 nan 0.000 0.474 82 V N 4.399 124.384 119.914 0.117 0.000 2.407 82 V HA 0.119 4.239 4.120 0.000 0.000 0.278 82 V C 0.928 177.034 176.094 0.021 0.000 1.037 82 V CA -0.063 62.289 62.300 0.087 0.000 0.900 82 V CB 1.385 33.302 31.823 0.156 0.000 0.983 82 V HN 1.061 nan 8.190 nan 0.000 0.459 83 E N 5.262 125.459 120.200 -0.005 0.000 2.005 83 E HA 0.041 4.391 4.350 0.000 0.000 0.191 83 E C 0.291 176.855 176.600 -0.060 0.000 0.987 83 E CA 0.889 57.272 56.400 -0.027 0.000 0.814 83 E CB 0.311 29.999 29.700 -0.021 0.000 0.772 83 E HN 0.776 nan 8.360 nan 0.000 0.453 84 K N -0.094 120.267 120.400 -0.066 0.000 2.477 84 K HA 0.491 4.811 4.320 0.000 0.000 0.255 84 K C -1.283 175.248 176.600 -0.115 0.000 0.952 84 K CA -0.562 55.671 56.287 -0.090 0.000 0.826 84 K CB 2.277 34.734 32.500 -0.072 0.000 1.331 84 K HN 0.021 nan 8.250 nan 0.000 0.437 85 L N 1.499 122.631 121.223 -0.152 0.000 2.362 85 L HA 0.462 4.802 4.340 0.000 0.000 0.275 85 L C -0.750 176.029 176.870 -0.153 0.000 0.998 85 L CA -1.022 53.705 54.840 -0.189 0.000 0.820 85 L CB 1.857 43.686 42.059 -0.383 0.000 1.270 85 L HN 0.679 nan 8.230 nan 0.000 0.415 86 c N 5.345 123.835 118.600 -0.184 0.000 2.307 86 c HA 0.753 5.323 4.570 0.000 0.000 0.340 86 c C 0.138 174.047 174.090 -0.300 0.000 1.275 86 c CA -0.397 55.786 56.329 -0.244 0.000 1.811 86 c CB 0.038 42.378 42.510 -0.283 0.000 2.372 86 c HN 0.610 nan 8.230 nan 0.000 0.531 87 V N 4.479 124.229 119.914 -0.273 0.000 2.962 87 V HA 0.689 4.809 4.120 0.000 0.000 0.313 87 V C -0.865 175.044 176.094 -0.309 0.000 1.099 87 V CA -0.911 61.277 62.300 -0.186 0.000 0.971 87 V CB 1.645 33.599 31.823 0.219 0.000 1.028 87 V HN 0.919 nan 8.190 nan 0.000 0.430 88 W N 3.496 124.769 121.300 -0.045 0.000 2.311 88 W HA 0.345 5.006 4.660 0.000 0.000 0.310 88 W C 0.477 176.884 176.519 -0.186 0.000 1.274 88 W CA -0.097 57.182 57.345 -0.110 0.000 1.215 88 W CB 1.218 30.631 29.460 -0.080 0.000 1.227 88 W HN 1.014 nan 8.180 nan 0.000 0.523 89 N N 1.174 119.805 118.700 -0.115 0.000 2.230 89 N HA -0.134 4.606 4.740 0.000 0.000 0.202 89 N C 0.331 175.757 175.510 -0.140 0.000 1.119 89 N CA 0.007 52.753 53.050 -0.507 0.000 0.851 89 N CB -0.512 37.651 38.487 -0.541 0.000 0.990 89 N HN 0.273 nan 8.380 nan 0.000 0.497 90 N N -0.610 118.099 118.700 0.014 0.000 2.268 90 N HA 0.096 4.836 4.740 0.000 0.000 0.204 90 N C -0.131 175.429 175.510 0.082 0.000 1.124 90 N CA 0.038 53.122 53.050 0.056 0.000 0.838 90 N CB -0.181 38.334 38.487 0.047 0.000 0.994 90 N HN 0.392 nan 8.380 nan 0.000 0.489 91 K N -0.407 120.073 120.400 0.134 0.000 2.328 91 K HA 0.738 5.058 4.320 0.000 0.000 0.246 91 K C -0.762 175.971 176.600 0.221 0.000 0.955 91 K CA -0.639 55.737 56.287 0.148 0.000 0.817 91 K CB 0.928 33.518 32.500 0.150 0.000 1.208 91 K HN 0.154 nan 8.250 nan 0.000 0.432 92 T N 3.999 118.635 114.554 0.136 0.000 2.847 92 T HA 0.553 4.903 4.350 0.000 0.000 0.291 92 T C -2.233 172.496 174.700 0.049 0.000 0.998 92 T CA -0.977 61.177 62.100 0.091 0.000 0.967 92 T CB 1.427 70.325 68.868 0.049 0.000 0.954 92 T HN 0.716 nan 8.240 nan 0.000 0.441 93 P HA 0.258 nan 4.420 nan 0.000 0.274 93 P C -0.428 176.967 177.300 0.159 0.000 1.260 93 P CA -0.558 62.536 63.100 -0.010 0.000 0.793 93 P CB 0.507 32.157 31.700 -0.083 0.000 1.048 94 H N -0.891 118.214 119.070 0.057 0.000 2.897 94 H HA 0.340 4.896 4.556 0.000 0.000 0.347 94 H C 0.269 175.784 175.328 0.312 0.000 1.068 94 H CA -0.153 56.025 56.048 0.216 0.000 1.426 94 H CB -0.158 29.806 29.762 0.336 0.000 1.410 94 H HN 0.470 nan 8.280 nan 0.000 0.597 95 A N 4.453 127.544 122.820 0.452 0.000 2.276 95 A HA 0.413 4.733 4.320 0.000 0.000 0.316 95 A C 0.219 178.051 177.584 0.412 0.000 1.229 95 A CA -0.727 51.565 52.037 0.426 0.000 0.851 95 A CB 0.173 19.432 19.000 0.431 0.000 1.165 95 A HN 0.691 nan 8.150 nan 0.000 0.513 96 I N 2.489 123.241 120.570 0.303 0.000 2.533 96 I HA 0.160 4.330 4.170 0.000 0.000 0.284 96 I C 1.318 177.453 176.117 0.029 0.000 1.109 96 I CA 0.160 61.530 61.300 0.118 0.000 1.412 96 I CB 1.442 39.501 38.000 0.098 0.000 1.396 96 I HN 0.799 nan 8.210 nan 0.000 0.543 97 A N 5.446 128.052 122.820 -0.357 0.000 2.035 97 A HA 0.698 5.018 4.320 0.000 0.000 0.208 97 A C 0.825 178.218 177.584 -0.318 0.000 1.206 97 A CA 0.735 52.399 52.037 -0.621 0.000 0.773 97 A CB 0.277 18.407 19.000 -1.450 0.000 0.878 97 A HN 0.763 nan 8.150 nan 0.000 0.469 98 A N -1.102 121.565 122.820 -0.254 0.000 2.612 98 A HA 0.675 4.995 4.320 0.000 0.000 0.293 98 A C -1.337 176.175 177.584 -0.120 0.000 1.075 98 A CA -0.251 51.692 52.037 -0.157 0.000 0.680 98 A CB 0.655 19.556 19.000 -0.164 0.000 1.279 98 A HN 0.642 nan 8.150 nan 0.000 0.411 99 I N 0.933 121.458 120.570 -0.075 0.000 2.730 99 I HA 0.694 4.864 4.170 0.000 0.000 0.298 99 I C -0.378 175.714 176.117 -0.042 0.000 1.089 99 I CA -0.401 60.865 61.300 -0.057 0.000 1.041 99 I CB 2.311 40.297 38.000 -0.024 0.000 1.235 99 I HN 0.898 nan 8.210 nan 0.000 0.423 100 S N 7.195 122.871 115.700 -0.039 0.000 2.500 100 S HA 0.724 5.194 4.470 0.000 0.000 0.301 100 S C -0.858 173.735 174.600 -0.012 0.000 1.092 100 S CA -0.862 57.323 58.200 -0.026 0.000 1.030 100 S CB 1.774 64.956 63.200 -0.031 0.000 1.031 100 S HN 0.613 nan 8.310 nan 0.000 0.483 101 M N 2.500 122.097 119.600 -0.004 0.000 2.383 101 M HA 0.805 5.285 4.480 0.000 0.000 0.325 101 M C -0.499 175.802 176.300 0.001 0.000 1.092 101 M CA -0.507 54.797 55.300 0.006 0.000 0.961 101 M CB 2.282 34.889 32.600 0.011 0.000 1.672 101 M HN 1.033 nan 8.290 nan 0.000 0.438 102 A N 2.491 125.313 122.820 0.004 0.000 2.599 102 A HA 0.774 5.094 4.320 0.000 0.000 0.294 102 A C -0.959 176.628 177.584 0.005 0.000 1.055 102 A CA -0.891 51.147 52.037 0.001 0.000 0.683 102 A CB 1.161 20.160 19.000 -0.003 0.000 1.278 102 A HN 0.911 nan 8.150 nan 0.000 0.412 103 N N 0.000 118.702 118.700 0.003 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.053 53.050 0.005 0.000 0.885 103 N CB 0.000 38.490 38.487 0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667