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 1rcv_1_E 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 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1 T CB 0.000 68.871 68.868 0.004 0.000 0.612 2 P HA 0.347 nan 4.420 nan 0.000 0.271 2 P C 0.234 177.537 177.300 0.005 0.000 1.218 2 P CA -0.359 62.745 63.100 0.006 0.000 0.780 2 P CB 1.083 32.792 31.700 0.014 0.000 0.901 3 Q N 0.820 120.621 119.800 0.002 0.000 2.384 3 Q HA 0.066 4.408 4.340 0.004 0.000 0.207 3 Q C 0.087 176.086 176.000 -0.001 0.000 0.904 3 Q CA 0.502 56.305 55.803 0.000 0.000 0.933 3 Q CB 0.176 28.913 28.738 -0.001 0.000 1.077 3 Q HN 0.710 nan 8.270 nan 0.000 0.522 4 N N -1.729 116.970 118.700 -0.002 0.000 2.927 4 N HA 0.150 4.892 4.740 0.004 0.000 0.248 4 N C 0.015 175.519 175.510 -0.009 0.000 1.443 4 N CA -0.647 52.399 53.050 -0.006 0.000 0.870 4 N CB 0.275 38.758 38.487 -0.008 0.000 1.444 4 N HN -0.114 nan 8.380 nan 0.000 0.519 5 I N -0.467 120.093 120.570 -0.018 0.000 2.361 5 I HA -0.214 3.958 4.170 0.004 0.000 0.251 5 I C 1.032 177.132 176.117 -0.028 0.000 1.133 5 I CA 1.546 62.828 61.300 -0.030 0.000 1.413 5 I CB -0.076 37.896 38.000 -0.046 0.000 1.073 5 I HN 0.724 nan 8.210 nan 0.000 0.424 6 T N 0.479 115.021 114.554 -0.020 0.000 2.777 6 T HA -0.146 4.206 4.350 0.004 0.000 0.266 6 T C 1.418 176.115 174.700 -0.004 0.000 1.040 6 T CA 1.615 63.706 62.100 -0.014 0.000 1.141 6 T CB -0.257 68.604 68.868 -0.011 0.000 0.868 6 T HN 0.387 nan 8.240 nan 0.000 0.444 7 D N 0.974 121.374 120.400 -0.001 0.000 2.144 7 D HA 0.009 4.651 4.640 0.004 0.000 0.200 7 D C 2.049 178.359 176.300 0.016 0.000 0.978 7 D CA 0.416 54.419 54.000 0.004 0.000 0.833 7 D CB -0.489 40.312 40.800 0.001 0.000 0.961 7 D HN 0.243 nan 8.370 nan 0.000 0.470 8 L N 0.159 121.396 121.223 0.024 0.000 1.989 8 L HA -0.213 4.129 4.340 0.004 0.000 0.211 8 L C 2.475 179.414 176.870 0.116 0.000 1.071 8 L CA 1.386 56.266 54.840 0.066 0.000 0.749 8 L CB -0.267 41.818 42.059 0.042 0.000 0.890 8 L HN 0.117 nan 8.230 nan 0.000 0.431 9 c N -0.109 118.514 118.600 0.038 0.000 2.413 9 c HA -0.149 4.423 4.570 0.004 0.000 0.277 9 c C 2.974 177.114 174.090 0.083 0.000 1.265 9 c CA 0.852 57.190 56.329 0.014 0.000 1.752 9 c CB -1.089 41.384 42.510 -0.061 0.000 1.998 9 c HN 0.683 nan 8.230 nan 0.000 0.489 10 A N -0.361 122.491 122.820 0.052 0.000 2.172 10 A HA -0.103 4.220 4.320 0.004 0.000 0.216 10 A C 1.885 179.484 177.584 0.025 0.000 1.154 10 A CA 1.227 53.290 52.037 0.044 0.000 0.701 10 A CB -0.545 18.468 19.000 0.022 0.000 0.789 10 A HN 0.807 nan 8.150 nan 0.000 0.465 11 E N -1.649 118.544 120.200 -0.011 0.000 2.427 11 E HA -0.013 4.339 4.350 0.004 0.000 0.196 11 E C -0.719 175.624 176.600 -0.427 0.000 1.028 11 E CA 0.253 56.516 56.400 -0.228 0.000 0.864 11 E CB 0.015 29.503 29.700 -0.354 0.000 0.813 11 E HN 0.778 nan 8.360 nan 0.000 0.514 12 Y N -0.269 120.017 120.300 -0.024 0.000 2.468 12 Y HA 0.286 4.838 4.550 0.004 0.000 0.342 12 Y C 0.329 176.290 175.900 0.101 0.000 1.021 12 Y CA -0.923 57.175 58.100 -0.003 0.000 1.079 12 Y CB 1.016 39.492 38.460 0.028 0.000 1.226 12 Y HN -0.090 nan 8.280 nan 0.000 0.460 13 H N 0.701 119.912 119.070 0.236 0.000 2.607 13 H HA 0.166 4.724 4.556 0.005 0.000 0.367 13 H C -0.153 175.314 175.328 0.232 0.000 1.181 13 H CA -0.241 55.912 56.048 0.176 0.000 1.402 13 H CB 0.357 30.198 29.762 0.131 0.000 1.474 13 H HN 0.753 nan 8.280 nan 0.000 0.596 14 N N -0.479 118.391 118.700 0.284 0.000 2.747 14 N HA -0.190 4.552 4.740 0.004 0.000 0.249 14 N C -0.873 174.743 175.510 0.176 0.000 1.107 14 N CA 0.746 53.929 53.050 0.221 0.000 0.707 14 N CB -0.878 37.771 38.487 0.269 0.000 1.054 14 N HN 0.695 nan 8.380 nan 0.000 0.555 15 T N -2.342 112.259 114.554 0.078 0.000 2.942 15 T HA 0.672 5.024 4.350 0.004 0.000 0.289 15 T C -0.569 174.106 174.700 -0.041 0.000 1.044 15 T CA -0.830 61.220 62.100 -0.084 0.000 1.023 15 T CB 2.754 71.483 68.868 -0.232 0.000 1.123 15 T HN 0.275 nan 8.240 nan 0.000 0.512 16 Q N 0.660 120.418 119.800 -0.069 0.000 2.482 16 Q HA 0.530 4.873 4.340 0.004 0.000 0.286 16 Q C -1.637 174.384 176.000 0.034 0.000 1.007 16 Q CA -1.217 54.602 55.803 0.026 0.000 0.801 16 Q CB 1.536 30.350 28.738 0.126 0.000 1.455 16 Q HN 0.564 nan 8.270 nan 0.000 0.398 17 I N 2.436 123.052 120.570 0.078 0.000 2.365 17 I HA 0.297 4.469 4.170 0.004 0.000 0.291 17 I C -0.592 175.676 176.117 0.253 0.000 1.004 17 I CA -0.367 60.980 61.300 0.079 0.000 1.311 17 I CB 0.603 38.616 38.000 0.021 0.000 1.401 17 I HN 0.624 nan 8.210 nan 0.000 0.491 18 H N 3.553 122.593 119.070 -0.049 0.000 2.476 18 H HA 0.388 4.947 4.556 0.005 0.000 0.328 18 H C -0.230 175.037 175.328 -0.101 0.000 1.073 18 H CA -0.462 55.570 56.048 -0.027 0.000 1.229 18 H CB 1.313 31.092 29.762 0.028 0.000 1.432 18 H HN 0.378 nan 8.280 nan 0.000 0.477 19 T N 5.412 119.962 114.554 -0.008 0.000 2.744 19 T HA 0.156 4.508 4.350 0.004 0.000 0.291 19 T C 0.972 175.611 174.700 -0.102 0.000 0.957 19 T CA -0.571 61.495 62.100 -0.057 0.000 1.002 19 T CB 0.798 69.639 68.868 -0.045 0.000 0.919 19 T HN 0.264 nan 8.240 nan 0.000 0.468 20 L N 2.313 123.435 121.223 -0.169 0.000 2.349 20 L HA 0.295 4.637 4.340 0.004 0.000 0.200 20 L C 1.072 177.863 176.870 -0.132 0.000 1.064 20 L CA 0.691 55.373 54.840 -0.263 0.000 0.821 20 L CB -1.014 40.672 42.059 -0.622 0.000 1.027 20 L HN 0.656 nan 8.230 nan 0.000 0.476 21 N N 2.109 120.759 118.700 -0.082 0.000 2.705 21 N HA -0.219 4.524 4.740 0.004 0.000 0.255 21 N C -0.439 175.086 175.510 0.024 0.000 1.008 21 N CA 1.051 54.089 53.050 -0.019 0.000 0.742 21 N CB -0.799 37.679 38.487 -0.015 0.000 0.906 21 N HN 0.464 nan 8.380 nan 0.000 0.541 22 D N -0.622 119.817 120.400 0.066 0.000 2.623 22 D HA 0.225 4.867 4.640 0.004 0.000 0.241 22 D C -0.707 175.776 176.300 0.306 0.000 1.241 22 D CA -0.694 53.408 54.000 0.170 0.000 0.788 22 D CB 1.070 41.992 40.800 0.204 0.000 1.413 22 D HN 0.202 nan 8.370 nan 0.000 0.429 23 K N 1.398 121.960 120.400 0.271 0.000 2.219 23 K HA 0.388 4.711 4.320 0.004 0.000 0.258 23 K C 0.113 176.915 176.600 0.336 0.000 1.008 23 K CA -0.484 55.956 56.287 0.256 0.000 0.928 23 K CB 0.677 33.253 32.500 0.127 0.000 0.983 23 K HN 0.394 nan 8.250 nan 0.000 0.484 24 I N 2.701 123.378 120.570 0.179 0.000 2.618 24 I HA -0.074 4.099 4.170 0.004 0.000 0.284 24 I C 0.922 177.130 176.117 0.153 0.000 1.146 24 I CA -0.113 61.133 61.300 -0.089 0.000 1.425 24 I CB 0.170 38.187 38.000 0.028 0.000 1.383 24 I HN 0.692 nan 8.210 nan 0.000 0.562 25 F N 5.458 125.358 119.950 -0.084 0.000 2.219 25 F HA -0.006 4.523 4.527 0.003 0.000 0.294 25 F C 1.292 177.164 175.800 0.121 0.000 1.086 25 F CA 0.661 58.700 58.000 0.065 0.000 1.330 25 F CB 0.325 39.344 39.000 0.032 0.000 1.047 25 F HN 0.536 nan 8.300 nan 0.000 0.495 26 S N -1.454 114.256 115.700 0.017 0.000 2.564 26 S HA 0.427 4.899 4.470 0.004 0.000 0.274 26 S C -1.635 172.764 174.600 -0.334 0.000 1.124 26 S CA -0.586 57.474 58.200 -0.233 0.000 0.869 26 S CB 1.672 64.813 63.200 -0.098 0.000 1.105 26 S HN 0.229 nan 8.310 nan 0.000 0.472 27 Y N 1.122 121.000 120.300 -0.704 0.000 2.346 27 Y HA 0.639 5.190 4.550 0.001 0.000 0.332 27 Y C -0.993 174.709 175.900 -0.330 0.000 0.985 27 Y CA -0.129 57.653 58.100 -0.530 0.000 1.112 27 Y CB 2.118 40.141 38.460 -0.728 0.000 1.170 27 Y HN 0.880 nan 8.280 nan 0.000 0.447 28 T N 6.524 120.575 114.554 -0.838 0.000 2.861 28 T HA 0.440 4.793 4.350 0.004 0.000 0.287 28 T C -1.358 172.929 174.700 -0.689 0.000 1.003 28 T CA -0.838 60.927 62.100 -0.559 0.000 0.977 28 T CB 1.368 70.051 68.868 -0.308 0.000 0.996 28 T HN 0.722 nan 8.240 nan 0.000 0.448 29 E N 0.767 120.742 120.200 -0.375 0.000 2.356 29 E HA 0.695 5.048 4.350 0.004 0.000 0.275 29 E C -1.305 175.240 176.600 -0.092 0.000 0.904 29 E CA -0.925 55.345 56.400 -0.217 0.000 0.757 29 E CB 2.016 31.675 29.700 -0.068 0.000 1.232 29 E HN 0.432 nan 8.360 nan 0.000 0.442 30 S N 2.214 117.875 115.700 -0.064 0.000 2.526 30 S HA 0.407 4.879 4.470 0.004 0.000 0.293 30 S C -0.109 174.481 174.600 -0.017 0.000 1.092 30 S CA -0.820 57.357 58.200 -0.038 0.000 0.980 30 S CB 1.038 64.212 63.200 -0.043 0.000 1.048 30 S HN 0.667 nan 8.310 nan 0.000 0.483 31 L N 2.658 123.875 121.223 -0.009 0.000 2.808 31 L HA 0.735 5.077 4.340 0.004 0.000 0.246 31 L C 0.690 177.557 176.870 -0.004 0.000 1.153 31 L CA -0.239 54.600 54.840 -0.003 0.000 0.956 31 L CB -0.403 41.658 42.059 0.002 0.000 1.270 31 L HN 0.586 nan 8.230 nan 0.000 0.528 32 A N 0.848 123.663 122.820 -0.008 0.000 2.462 32 A HA 0.588 4.911 4.320 0.004 0.000 0.243 32 A C 0.939 178.520 177.584 -0.005 0.000 1.076 32 A CA 0.196 52.229 52.037 -0.007 0.000 0.773 32 A CB -0.283 18.711 19.000 -0.010 0.000 1.010 32 A HN 0.430 nan 8.150 nan 0.000 0.493 33 G N 0.725 109.523 108.800 -0.004 0.000 2.340 33 G HA2 0.394 4.357 3.960 0.004 0.000 0.245 33 G HA3 0.394 4.357 3.960 0.004 0.000 0.245 33 G C 0.560 175.458 174.900 -0.002 0.000 1.294 33 G CA 0.177 45.276 45.100 -0.002 0.000 0.896 33 G HN 0.950 nan 8.290 nan 0.000 0.522 34 K N 0.239 120.639 120.400 -0.000 0.000 3.547 34 K HA -0.150 4.172 4.320 0.004 0.000 0.309 34 K C 0.561 177.161 176.600 0.000 0.000 1.324 34 K CA 1.116 57.404 56.287 0.001 0.000 0.988 34 K CB -0.571 31.929 32.500 -0.001 0.000 1.261 34 K HN 0.512 nan 8.250 nan 0.000 0.444 35 R N 1.145 121.644 120.500 -0.003 0.000 2.772 35 R HA 0.125 4.468 4.340 0.004 0.000 0.358 35 R C -0.867 175.427 176.300 -0.008 0.000 1.143 35 R CA -0.168 55.928 56.100 -0.006 0.000 1.153 35 R CB 0.503 30.797 30.300 -0.011 0.000 1.329 35 R HN 0.165 nan 8.270 nan 0.000 0.615 36 E N 2.410 122.608 120.200 -0.003 0.000 1.814 36 E HA 0.187 4.540 4.350 0.004 0.000 0.264 36 E C 0.532 177.130 176.600 -0.003 0.000 1.179 36 E CA 0.116 56.514 56.400 -0.003 0.000 0.972 36 E CB 0.350 30.051 29.700 0.001 0.000 1.077 36 E HN 0.300 nan 8.360 nan 0.000 0.417 37 M N -0.566 119.025 119.600 -0.014 0.000 2.683 37 M HA 0.869 5.351 4.480 0.004 0.000 0.274 37 M C -1.511 174.757 176.300 -0.053 0.000 1.272 37 M CA -1.250 54.041 55.300 -0.016 0.000 0.833 37 M CB 1.932 34.526 32.600 -0.010 0.000 1.708 37 M HN 0.157 nan 8.290 nan 0.000 0.463 38 A N 1.476 124.260 122.820 -0.061 0.000 2.380 38 A HA 0.943 5.266 4.320 0.004 0.000 0.315 38 A C -1.279 176.221 177.584 -0.141 0.000 1.101 38 A CA -0.829 51.104 52.037 -0.172 0.000 0.771 38 A CB 1.442 20.365 19.000 -0.129 0.000 1.287 38 A HN 0.843 nan 8.150 nan 0.000 0.436 39 I N 2.214 122.636 120.570 -0.245 0.000 2.533 39 I HA 0.449 4.621 4.170 0.004 0.000 0.290 39 I C -0.635 175.374 176.117 -0.180 0.000 1.056 39 I CA -0.478 60.739 61.300 -0.138 0.000 1.057 39 I CB 1.914 39.843 38.000 -0.118 0.000 1.240 39 I HN 0.725 nan 8.210 nan 0.000 0.423 40 I N 2.470 123.023 120.570 -0.029 0.000 2.693 40 I HA 0.839 5.012 4.170 0.004 0.000 0.303 40 I C -0.246 175.877 176.117 0.010 0.000 1.025 40 I CA -0.331 60.951 61.300 -0.029 0.000 1.086 40 I CB 2.320 40.338 38.000 0.030 0.000 1.268 40 I HN 0.590 nan 8.210 nan 0.000 0.440 41 T N 0.595 115.106 114.554 -0.072 0.000 2.901 41 T HA 0.709 5.061 4.350 0.004 0.000 0.293 41 T C -0.899 173.692 174.700 -0.182 0.000 1.084 41 T CA -0.562 61.536 62.100 -0.003 0.000 1.008 41 T CB 1.742 70.657 68.868 0.078 0.000 1.170 41 T HN 0.474 nan 8.240 nan 0.000 0.509 42 F N 0.464 120.531 119.950 0.195 0.000 2.575 42 F HA 0.545 5.074 4.527 0.003 0.000 0.330 42 F C 1.711 177.495 175.800 -0.027 0.000 1.056 42 F CA -1.347 56.762 58.000 0.183 0.000 0.964 42 F CB 2.205 41.321 39.000 0.194 0.000 1.258 42 F HN 0.833 nan 8.300 nan 0.000 0.484 43 K N 0.296 120.765 120.400 0.114 0.000 2.283 43 K HA -0.162 4.160 4.320 0.004 0.000 0.202 43 K C 0.912 177.427 176.600 -0.143 0.000 1.048 43 K CA 1.776 57.905 56.287 -0.263 0.000 0.948 43 K CB -0.335 32.113 32.500 -0.087 0.000 0.742 43 K HN 0.658 nan 8.250 nan 0.000 0.458 44 N N 0.463 119.174 118.700 0.018 0.000 2.571 44 N HA -0.026 4.717 4.740 0.004 0.000 0.189 44 N C 1.125 176.621 175.510 -0.023 0.000 1.154 44 N CA 1.136 54.187 53.050 0.001 0.000 0.907 44 N CB 0.197 38.704 38.487 0.033 0.000 0.977 44 N HN 0.513 nan 8.380 nan 0.000 0.449 45 G N -1.601 107.173 108.800 -0.043 0.000 2.213 45 G HA2 -0.186 3.776 3.960 0.004 0.000 0.236 45 G HA3 -0.186 3.776 3.960 0.004 0.000 0.236 45 G C 0.220 175.095 174.900 -0.042 0.000 0.991 45 G CA 0.127 45.190 45.100 -0.062 0.000 0.629 45 G HN 0.818 nan 8.290 nan 0.000 0.517 46 A N 0.396 123.232 122.820 0.026 0.000 2.477 46 A HA 0.649 4.972 4.320 0.004 0.000 0.246 46 A C 0.494 177.983 177.584 -0.159 0.000 1.078 46 A CA 1.429 53.421 52.037 -0.076 0.000 0.770 46 A CB 0.397 19.460 19.000 0.105 0.000 1.011 46 A HN 0.814 nan 8.150 nan 0.000 0.494 47 T N 2.244 116.493 114.554 -0.508 0.000 2.861 47 T HA 0.665 5.018 4.350 0.004 0.000 0.287 47 T C -1.049 173.211 174.700 -0.734 0.000 1.003 47 T CA 0.054 61.916 62.100 -0.396 0.000 0.977 47 T CB 0.540 69.280 68.868 -0.212 0.000 0.996 47 T HN 0.387 nan 8.240 nan 0.000 0.448 48 F N 1.556 121.566 119.950 0.099 0.000 2.599 48 F HA 0.564 5.093 4.527 0.003 0.000 0.311 48 F C 0.070 175.908 175.800 0.064 0.000 1.076 48 F CA -1.138 56.922 58.000 0.099 0.000 0.937 48 F CB 2.038 41.124 39.000 0.144 0.000 1.282 48 F HN 0.479 nan 8.300 nan 0.000 0.460 49 Q N 0.256 120.215 119.800 0.266 0.000 2.348 49 Q HA 0.816 5.158 4.340 0.004 0.000 0.271 49 Q C -1.884 174.213 176.000 0.162 0.000 1.067 49 Q CA -1.119 54.776 55.803 0.154 0.000 0.839 49 Q CB 2.477 31.277 28.738 0.104 0.000 1.354 49 Q HN 0.439 nan 8.270 nan 0.000 0.447 50 V N 2.365 122.343 119.914 0.107 0.000 2.348 50 V HA 0.160 4.282 4.120 0.004 0.000 0.270 50 V C 0.047 176.191 176.094 0.083 0.000 1.037 50 V CA -0.488 61.873 62.300 0.103 0.000 0.872 50 V CB 0.753 32.621 31.823 0.076 0.000 1.002 50 V HN 0.793 nan 8.190 nan 0.000 0.464 51 E N 2.602 122.871 120.200 0.116 0.000 2.459 51 E HA 0.085 4.438 4.350 0.004 0.000 0.264 51 E C -0.255 176.393 176.600 0.080 0.000 1.055 51 E CA -0.268 56.198 56.400 0.110 0.000 0.957 51 E CB 0.911 30.713 29.700 0.170 0.000 0.952 51 E HN 0.488 nan 8.360 nan 0.000 0.448 52 V N 4.675 124.631 119.914 0.070 0.000 2.617 52 V HA -0.021 4.101 4.120 0.004 0.000 0.304 52 V C -1.988 174.173 176.094 0.112 0.000 1.040 52 V CA -0.994 61.339 62.300 0.056 0.000 1.149 52 V CB 0.005 31.852 31.823 0.040 0.000 0.914 52 V HN 0.619 nan 8.190 nan 0.000 0.487 53 P HA 0.285 nan 4.420 nan 0.000 0.264 53 P C 0.255 177.668 177.300 0.188 0.000 1.193 53 P CA 0.679 63.818 63.100 0.065 0.000 0.763 53 P CB 0.543 32.229 31.700 -0.023 0.000 0.810 54 G N 0.597 109.621 108.800 0.374 0.000 2.827 54 G HA2 0.355 4.317 3.960 0.004 0.000 0.296 54 G HA3 0.355 4.317 3.960 0.004 0.000 0.296 54 G C 0.775 175.695 174.900 0.034 0.000 1.362 54 G CA -0.065 45.100 45.100 0.107 0.000 0.809 54 G HN 0.323 nan 8.290 nan 0.000 0.522 55 S N -0.506 115.172 115.700 -0.036 0.000 2.469 55 S HA -0.167 4.305 4.470 0.004 0.000 0.238 55 S C 1.913 176.447 174.600 -0.111 0.000 0.998 55 S CA 1.950 60.121 58.200 -0.050 0.000 0.957 55 S CB -0.235 62.939 63.200 -0.044 0.000 0.764 55 S HN 0.693 nan 8.310 nan 0.000 0.514 56 Q N 0.586 120.245 119.800 -0.235 0.000 2.369 56 Q HA -0.028 4.314 4.340 0.004 0.000 0.206 56 Q C -0.319 175.454 176.000 -0.379 0.000 0.963 56 Q CA 0.843 56.433 55.803 -0.355 0.000 0.894 56 Q CB -0.702 27.728 28.738 -0.513 0.000 0.965 56 Q HN 0.800 nan 8.270 nan 0.000 0.475 57 H N 1.151 120.167 119.070 -0.090 0.000 2.467 57 H HA 0.474 5.032 4.556 0.003 0.000 0.331 57 H C 0.262 175.571 175.328 -0.032 0.000 1.120 57 H CA -0.830 55.177 56.048 -0.069 0.000 1.270 57 H CB 1.368 31.096 29.762 -0.056 0.000 1.466 57 H HN 0.235 nan 8.280 nan 0.000 0.504 58 I N -1.179 119.459 120.570 0.115 0.000 2.934 58 I HA 0.206 4.378 4.170 0.004 0.000 0.315 58 I C 0.527 176.685 176.117 0.068 0.000 0.997 58 I CA -0.718 60.624 61.300 0.071 0.000 1.184 58 I CB 1.052 39.088 38.000 0.060 0.000 1.400 58 I HN 0.486 nan 8.210 nan 0.000 0.549 59 D N 1.586 122.013 120.400 0.045 0.000 2.149 59 D HA -0.170 4.472 4.640 0.004 0.000 0.198 59 D C 2.266 178.584 176.300 0.029 0.000 0.990 59 D CA 2.096 56.116 54.000 0.033 0.000 0.839 59 D CB 0.002 40.817 40.800 0.024 0.000 0.948 59 D HN 0.792 nan 8.370 nan 0.000 0.460 60 S N -0.007 115.714 115.700 0.036 0.000 2.474 60 S HA -0.116 4.356 4.470 0.004 0.000 0.235 60 S C 1.719 176.339 174.600 0.034 0.000 0.997 60 S CA 0.533 58.754 58.200 0.034 0.000 0.949 60 S CB -0.212 63.013 63.200 0.041 0.000 0.766 60 S HN 0.312 nan 8.310 nan 0.000 0.517 61 Q N 0.911 120.736 119.800 0.040 0.000 2.311 61 Q HA 0.107 4.449 4.340 0.004 0.000 0.203 61 Q C 1.896 177.872 176.000 -0.039 0.000 0.954 61 Q CA 0.574 56.389 55.803 0.021 0.000 0.885 61 Q CB -0.131 28.641 28.738 0.056 0.000 0.963 61 Q HN 0.591 nan 8.270 nan 0.000 0.471 62 K N 1.264 121.644 120.400 -0.034 0.000 2.001 62 K HA -0.200 4.122 4.320 0.004 0.000 0.214 62 K C 1.971 178.547 176.600 -0.041 0.000 1.050 62 K CA 1.437 57.693 56.287 -0.053 0.000 0.934 62 K CB -0.044 32.443 32.500 -0.022 0.000 0.718 62 K HN 0.024 nan 8.250 nan 0.000 0.443 63 K N 0.081 120.471 120.400 -0.018 0.000 2.103 63 K HA -0.134 4.188 4.320 0.004 0.000 0.207 63 K C 2.123 178.716 176.600 -0.011 0.000 1.048 63 K CA 1.297 57.578 56.287 -0.010 0.000 0.930 63 K CB -0.105 32.394 32.500 -0.001 0.000 0.716 63 K HN 0.191 nan 8.250 nan 0.000 0.444 64 A N 0.908 123.722 122.820 -0.010 0.000 1.968 64 A HA -0.092 4.231 4.320 0.004 0.000 0.217 64 A C 1.995 179.572 177.584 -0.012 0.000 1.169 64 A CA 1.013 53.048 52.037 -0.003 0.000 0.638 64 A CB -0.411 18.595 19.000 0.009 0.000 0.812 64 A HN 0.186 nan 8.150 nan 0.000 0.446 65 I N -0.175 120.368 120.570 -0.045 0.000 2.226 65 I HA -0.221 3.951 4.170 0.004 0.000 0.245 65 I C 2.379 178.483 176.117 -0.023 0.000 1.100 65 I CA 1.201 62.466 61.300 -0.059 0.000 1.374 65 I CB -0.238 37.668 38.000 -0.157 0.000 1.057 65 I HN 0.272 nan 8.210 nan 0.000 0.413 66 E N 0.509 120.697 120.200 -0.021 0.000 2.077 66 E HA -0.240 4.113 4.350 0.004 0.000 0.193 66 E C 2.147 178.753 176.600 0.011 0.000 0.989 66 E CA 0.997 57.396 56.400 -0.002 0.000 0.800 66 E CB -0.451 29.246 29.700 -0.004 0.000 0.746 66 E HN 0.438 nan 8.360 nan 0.000 0.452 67 R N 0.295 120.799 120.500 0.007 0.000 2.091 67 R HA -0.150 4.193 4.340 0.004 0.000 0.238 67 R C 2.343 178.655 176.300 0.020 0.000 1.136 67 R CA 1.758 57.864 56.100 0.011 0.000 0.959 67 R CB -0.217 30.088 30.300 0.007 0.000 0.856 67 R HN 0.081 nan 8.270 nan 0.000 0.437 68 M N 1.211 120.825 119.600 0.024 0.000 2.108 68 M HA -0.143 4.340 4.480 0.004 0.000 0.261 68 M C 1.656 177.995 176.300 0.065 0.000 1.066 68 M CA 1.854 57.177 55.300 0.039 0.000 1.107 68 M CB -0.006 32.618 32.600 0.039 0.000 1.356 68 M HN 0.020 nan 8.290 nan 0.000 0.406 69 K N -0.179 120.265 120.400 0.073 0.000 2.097 69 K HA -0.145 4.178 4.320 0.004 0.000 0.205 69 K C 1.622 178.278 176.600 0.094 0.000 1.050 69 K CA 1.491 57.852 56.287 0.123 0.000 0.938 69 K CB -0.360 32.208 32.500 0.112 0.000 0.718 69 K HN 0.385 nan 8.250 nan 0.000 0.442 70 D N 0.272 120.699 120.400 0.045 0.000 2.104 70 D HA -0.138 4.505 4.640 0.004 0.000 0.194 70 D C 1.883 178.180 176.300 -0.006 0.000 0.994 70 D CA 1.421 55.426 54.000 0.008 0.000 0.830 70 D CB -0.542 40.261 40.800 0.004 0.000 0.959 70 D HN 0.117 nan 8.370 nan 0.000 0.452 71 T N 1.197 115.760 114.554 0.015 0.000 2.746 71 T HA -0.075 4.277 4.350 0.004 0.000 0.267 71 T C 2.203 176.917 174.700 0.023 0.000 1.039 71 T CA 0.603 62.712 62.100 0.015 0.000 1.142 71 T CB -0.265 68.619 68.868 0.026 0.000 0.866 71 T HN 0.122 nan 8.240 nan 0.000 0.444 72 L N 0.396 121.655 121.223 0.061 0.000 2.093 72 L HA -0.037 4.306 4.340 0.004 0.000 0.208 72 L C 2.846 179.692 176.870 -0.040 0.000 1.085 72 L CA 1.241 56.144 54.840 0.105 0.000 0.755 72 L CB -0.511 41.696 42.059 0.247 0.000 0.904 72 L HN 0.173 nan 8.230 nan 0.000 0.435 73 R N 0.505 120.851 120.500 -0.257 0.000 2.073 73 R HA -0.218 4.124 4.340 0.004 0.000 0.234 73 R C 2.307 178.467 176.300 -0.233 0.000 1.134 73 R CA 1.832 57.570 56.100 -0.603 0.000 0.952 73 R CB -0.279 29.683 30.300 -0.562 0.000 0.850 73 R HN 0.189 nan 8.270 nan 0.000 0.433 74 I N 0.982 121.478 120.570 -0.123 0.000 2.439 74 I HA -0.079 4.093 4.170 0.004 0.000 0.251 74 I C 2.063 178.153 176.117 -0.045 0.000 1.139 74 I CA 1.334 62.591 61.300 -0.072 0.000 1.438 74 I CB -0.266 37.704 38.000 -0.050 0.000 1.085 74 I HN 0.302 nan 8.210 nan 0.000 0.427 75 A N -0.241 122.571 122.820 -0.013 0.000 1.883 75 A HA -0.306 4.016 4.320 0.004 0.000 0.217 75 A C 2.392 179.985 177.584 0.016 0.000 1.186 75 A CA 2.065 54.113 52.037 0.018 0.000 0.624 75 A CB -1.386 17.651 19.000 0.062 0.000 0.822 75 A HN 0.595 nan 8.150 nan 0.000 0.444 76 Y N 0.519 120.776 120.300 -0.072 0.000 2.128 76 Y HA -0.171 4.381 4.550 0.004 0.000 0.284 76 Y C 1.926 177.778 175.900 -0.080 0.000 1.154 76 Y CA 1.997 60.053 58.100 -0.073 0.000 1.149 76 Y CB -0.354 38.045 38.460 -0.101 0.000 0.976 76 Y HN 0.205 nan 8.280 nan 0.000 0.505 77 L N -0.400 120.693 121.223 -0.216 0.000 2.217 77 L HA -0.140 4.203 4.340 0.004 0.000 0.211 77 L C 2.263 179.000 176.870 -0.222 0.000 1.107 77 L CA 1.699 56.380 54.840 -0.266 0.000 0.783 77 L CB -0.764 41.231 42.059 -0.106 0.000 0.919 77 L HN 0.396 nan 8.230 nan 0.000 0.442 78 T N -4.525 109.937 114.554 -0.154 0.000 3.081 78 T HA 0.045 4.398 4.350 0.004 0.000 0.250 78 T C 0.660 175.295 174.700 -0.108 0.000 1.100 78 T CA -0.081 61.955 62.100 -0.107 0.000 1.038 78 T CB -0.008 68.822 68.868 -0.063 0.000 0.962 78 T HN 0.373 nan 8.240 nan 0.000 0.516 79 E N 0.302 120.411 120.200 -0.152 0.000 2.637 79 E HA -0.158 4.194 4.350 0.004 0.000 0.265 79 E C 0.177 176.760 176.600 -0.027 0.000 1.073 79 E CA 0.037 56.370 56.400 -0.110 0.000 0.778 79 E CB -2.089 27.546 29.700 -0.108 0.000 1.362 79 E HN 0.830 nan 8.360 nan 0.000 0.413 80 A N 1.494 124.308 122.820 -0.009 0.000 2.440 80 A HA 0.199 4.521 4.320 0.004 0.000 0.251 80 A C 0.501 178.125 177.584 0.066 0.000 1.089 80 A CA 0.011 52.062 52.037 0.023 0.000 0.779 80 A CB 0.566 19.578 19.000 0.021 0.000 1.022 80 A HN 0.210 nan 8.150 nan 0.000 0.492 81 K N 2.691 123.129 120.400 0.064 0.000 2.416 81 K HA 0.288 4.611 4.320 0.004 0.000 0.283 81 K C -0.793 175.861 176.600 0.091 0.000 1.037 81 K CA -0.151 56.189 56.287 0.088 0.000 0.995 81 K CB 0.285 32.820 32.500 0.058 0.000 0.938 81 K HN 0.432 nan 8.250 nan 0.000 0.475 82 V N 5.371 125.370 119.914 0.141 0.000 2.432 82 V HA 0.008 4.131 4.120 0.004 0.000 0.271 82 V C 1.429 177.534 176.094 0.019 0.000 1.046 82 V CA -0.068 62.297 62.300 0.108 0.000 0.945 82 V CB 1.078 33.034 31.823 0.223 0.000 0.992 82 V HN 0.944 nan 8.190 nan 0.000 0.471 83 E N 4.659 124.857 120.200 -0.004 0.000 2.004 83 E HA 0.011 4.364 4.350 0.004 0.000 0.192 83 E C 0.356 176.917 176.600 -0.065 0.000 0.987 83 E CA 0.884 57.267 56.400 -0.029 0.000 0.822 83 E CB 0.363 30.052 29.700 -0.019 0.000 0.779 83 E HN 0.628 nan 8.360 nan 0.000 0.458 84 K N 0.018 120.377 120.400 -0.068 0.000 2.435 84 K HA 0.500 4.823 4.320 0.004 0.000 0.251 84 K C -1.127 175.397 176.600 -0.127 0.000 0.954 84 K CA -0.562 55.670 56.287 -0.092 0.000 0.820 84 K CB 2.265 34.727 32.500 -0.064 0.000 1.292 84 K HN 0.047 nan 8.250 nan 0.000 0.436 85 L N 1.379 122.491 121.223 -0.186 0.000 2.341 85 L HA 0.460 4.802 4.340 0.004 0.000 0.278 85 L C -0.660 176.071 176.870 -0.231 0.000 1.005 85 L CA -1.053 53.630 54.840 -0.262 0.000 0.818 85 L CB 1.863 43.617 42.059 -0.509 0.000 1.259 85 L HN 0.690 nan 8.230 nan 0.000 0.418 86 c N 5.159 123.619 118.600 -0.233 0.000 2.347 86 c HA 0.758 5.331 4.570 0.004 0.000 0.353 86 c C 0.124 173.995 174.090 -0.364 0.000 1.273 86 c CA -0.401 55.768 56.329 -0.266 0.000 1.861 86 c CB 0.042 42.387 42.510 -0.275 0.000 2.420 86 c HN 0.619 nan 8.230 nan 0.000 0.542 87 V N 4.580 124.281 119.914 -0.356 0.000 2.962 87 V HA 0.677 4.799 4.120 0.004 0.000 0.313 87 V C -0.847 175.048 176.094 -0.332 0.000 1.099 87 V CA -0.901 61.216 62.300 -0.306 0.000 0.971 87 V CB 1.645 33.367 31.823 -0.169 0.000 1.028 87 V HN 0.933 nan 8.190 nan 0.000 0.430 88 W N 3.491 124.720 121.300 -0.119 0.000 2.311 88 W HA 0.328 4.991 4.660 0.004 0.000 0.310 88 W C 0.503 176.859 176.519 -0.272 0.000 1.274 88 W CA -0.019 57.247 57.345 -0.131 0.000 1.215 88 W CB 1.277 30.695 29.460 -0.070 0.000 1.227 88 W HN 1.025 nan 8.180 nan 0.000 0.523 89 N N 1.083 119.687 118.700 -0.161 0.000 2.268 89 N HA -0.133 4.610 4.740 0.004 0.000 0.204 89 N C 0.265 175.730 175.510 -0.074 0.000 1.124 89 N CA 0.011 52.748 53.050 -0.521 0.000 0.838 89 N CB -0.447 37.784 38.487 -0.427 0.000 0.994 89 N HN 0.240 nan 8.380 nan 0.000 0.489 90 N N 0.252 118.979 118.700 0.046 0.000 2.279 90 N HA 0.079 4.821 4.740 0.004 0.000 0.226 90 N C -0.597 174.957 175.510 0.072 0.000 1.126 90 N CA -0.059 53.033 53.050 0.069 0.000 0.846 90 N CB 0.338 38.860 38.487 0.057 0.000 1.050 90 N HN -0.015 nan 8.380 nan 0.000 0.502 91 K N -0.347 120.125 120.400 0.119 0.000 2.477 91 K HA 0.468 4.790 4.320 0.004 0.000 0.255 91 K C -1.056 175.663 176.600 0.199 0.000 0.952 91 K CA -0.378 55.983 56.287 0.122 0.000 0.826 91 K CB 2.033 34.599 32.500 0.111 0.000 1.331 91 K HN -0.062 nan 8.250 nan 0.000 0.437 92 T N 3.000 117.632 114.554 0.130 0.000 2.840 92 T HA 0.418 4.770 4.350 0.004 0.000 0.287 92 T C -2.405 172.331 174.700 0.060 0.000 0.991 92 T CA -1.297 60.864 62.100 0.102 0.000 0.964 92 T CB 1.616 70.518 68.868 0.057 0.000 0.954 92 T HN 0.279 nan 8.240 nan 0.000 0.438 93 P HA 0.207 nan 4.420 nan 0.000 0.271 93 P C -0.148 177.269 177.300 0.194 0.000 1.233 93 P CA -0.471 62.648 63.100 0.032 0.000 0.789 93 P CB 0.311 31.998 31.700 -0.022 0.000 0.951 94 H N -0.445 118.676 119.070 0.084 0.000 3.092 94 H HA 0.219 4.777 4.556 0.004 0.000 0.332 94 H C 0.417 175.902 175.328 0.262 0.000 1.029 94 H CA 0.078 56.238 56.048 0.187 0.000 1.376 94 H CB -0.337 29.556 29.762 0.218 0.000 1.329 94 H HN 0.416 nan 8.280 nan 0.000 0.598 95 A N 4.976 128.010 122.820 0.356 0.000 2.274 95 A HA 0.391 4.714 4.320 0.004 0.000 0.309 95 A C 0.310 178.091 177.584 0.329 0.000 1.226 95 A CA -0.709 51.533 52.037 0.342 0.000 0.853 95 A CB 0.098 19.304 19.000 0.343 0.000 1.146 95 A HN 0.692 nan 8.150 nan 0.000 0.518 96 I N 2.500 123.209 120.570 0.231 0.000 2.533 96 I HA 0.155 4.328 4.170 0.004 0.000 0.284 96 I C 1.315 177.476 176.117 0.073 0.000 1.109 96 I CA 0.209 61.552 61.300 0.070 0.000 1.412 96 I CB 1.440 39.466 38.000 0.044 0.000 1.396 96 I HN 0.791 nan 8.210 nan 0.000 0.543 97 A N 5.395 128.070 122.820 -0.241 0.000 2.035 97 A HA 0.714 5.036 4.320 0.004 0.000 0.208 97 A C 0.794 178.217 177.584 -0.267 0.000 1.206 97 A CA 0.698 52.469 52.037 -0.443 0.000 0.773 97 A CB 0.298 18.495 19.000 -1.339 0.000 0.878 97 A HN 0.756 nan 8.150 nan 0.000 0.469 98 A N -1.033 121.647 122.820 -0.233 0.000 2.612 98 A HA 0.683 5.005 4.320 0.004 0.000 0.293 98 A C -1.365 176.144 177.584 -0.124 0.000 1.075 98 A CA -0.247 51.700 52.037 -0.151 0.000 0.680 98 A CB 0.687 19.593 19.000 -0.156 0.000 1.279 98 A HN 0.675 nan 8.150 nan 0.000 0.411 99 I N 0.969 121.493 120.570 -0.076 0.000 2.686 99 I HA 0.681 4.854 4.170 0.004 0.000 0.295 99 I C -0.386 175.708 176.117 -0.038 0.000 1.114 99 I CA -0.337 60.929 61.300 -0.057 0.000 1.038 99 I CB 2.289 40.278 38.000 -0.018 0.000 1.238 99 I HN 0.900 nan 8.210 nan 0.000 0.420 100 S N 7.209 122.887 115.700 -0.036 0.000 2.513 100 S HA 0.734 5.207 4.470 0.004 0.000 0.299 100 S C -0.831 173.766 174.600 -0.006 0.000 1.087 100 S CA -0.885 57.303 58.200 -0.021 0.000 1.012 100 S CB 1.938 65.122 63.200 -0.026 0.000 1.044 100 S HN 0.617 nan 8.310 nan 0.000 0.485 101 M N 2.294 121.896 119.600 0.003 0.000 2.321 101 M HA 0.758 5.241 4.480 0.004 0.000 0.315 101 M C -0.603 175.702 176.300 0.008 0.000 1.052 101 M CA -0.498 54.811 55.300 0.014 0.000 0.936 101 M CB 2.200 34.813 32.600 0.022 0.000 1.639 101 M HN 1.033 nan 8.290 nan 0.000 0.433 102 A N 2.327 125.153 122.820 0.010 0.000 2.604 102 A HA 0.716 5.038 4.320 0.004 0.000 0.295 102 A C -1.252 176.338 177.584 0.011 0.000 1.067 102 A CA -0.971 51.070 52.037 0.007 0.000 0.683 102 A CB 1.376 20.377 19.000 0.001 0.000 1.281 102 A HN 0.873 nan 8.150 nan 0.000 0.407 103 N N 0.000 118.705 118.700 0.009 0.000 1.763 103 N HA 0.000 4.742 4.740 0.004 0.000 0.220 103 N CA 0.000 53.057 53.050 0.011 0.000 0.885 103 N CB 0.000 38.492 38.487 0.009 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667