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 1rdp_1_D 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 0.000 174.710 174.700 0.016 0.000 1.109 1 T CA 0.000 62.111 62.100 0.018 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 P HA 0.337 nan 4.420 nan 0.000 0.269 2 P C 0.530 177.838 177.300 0.014 0.000 1.215 2 P CA -0.089 63.022 63.100 0.019 0.000 0.780 2 P CB 0.702 32.419 31.700 0.030 0.000 0.898 3 Q N 0.557 120.362 119.800 0.008 0.000 2.356 3 Q HA 0.074 4.419 4.340 0.007 0.000 0.205 3 Q C -0.045 175.957 176.000 0.002 0.000 0.901 3 Q CA 0.285 56.091 55.803 0.005 0.000 0.938 3 Q CB 0.152 28.892 28.738 0.003 0.000 1.081 3 Q HN 0.685 nan 8.270 nan 0.000 0.517 4 N N -1.847 116.854 118.700 0.002 0.000 3.046 4 N HA 0.116 4.860 4.740 0.007 0.000 0.243 4 N C -0.068 175.439 175.510 -0.005 0.000 1.452 4 N CA -0.656 52.392 53.050 -0.003 0.000 0.882 4 N CB 0.182 38.665 38.487 -0.006 0.000 1.425 4 N HN -0.099 nan 8.380 nan 0.000 0.517 5 I N -0.417 120.144 120.570 -0.015 0.000 2.361 5 I HA -0.216 3.959 4.170 0.007 0.000 0.251 5 I C 1.007 177.110 176.117 -0.024 0.000 1.133 5 I CA 1.586 62.871 61.300 -0.026 0.000 1.413 5 I CB -0.088 37.888 38.000 -0.041 0.000 1.073 5 I HN 0.726 nan 8.210 nan 0.000 0.424 6 T N 0.475 115.017 114.554 -0.019 0.000 2.777 6 T HA -0.153 4.202 4.350 0.007 0.000 0.266 6 T C 1.434 176.132 174.700 -0.004 0.000 1.040 6 T CA 1.591 63.681 62.100 -0.016 0.000 1.141 6 T CB -0.274 68.585 68.868 -0.016 0.000 0.868 6 T HN 0.384 nan 8.240 nan 0.000 0.444 7 D N 0.905 121.306 120.400 0.001 0.000 2.144 7 D HA 0.010 4.654 4.640 0.007 0.000 0.200 7 D C 2.027 178.343 176.300 0.026 0.000 0.978 7 D CA 0.420 54.425 54.000 0.008 0.000 0.833 7 D CB -0.381 40.422 40.800 0.006 0.000 0.961 7 D HN 0.263 nan 8.370 nan 0.000 0.470 8 L N 0.031 121.275 121.223 0.036 0.000 2.027 8 L HA -0.158 4.186 4.340 0.007 0.000 0.206 8 L C 2.442 179.396 176.870 0.139 0.000 1.074 8 L CA 1.236 56.127 54.840 0.085 0.000 0.745 8 L CB -0.211 41.884 42.059 0.060 0.000 0.898 8 L HN 0.088 nan 8.230 nan 0.000 0.433 9 c N -0.029 118.603 118.600 0.054 0.000 2.425 9 c HA -0.094 4.481 4.570 0.007 0.000 0.277 9 c C 3.009 177.156 174.090 0.095 0.000 1.280 9 c CA 0.757 57.105 56.329 0.031 0.000 1.744 9 c CB -1.071 41.408 42.510 -0.052 0.000 1.989 9 c HN 0.683 nan 8.230 nan 0.000 0.491 10 A N -0.243 122.610 122.820 0.054 0.000 2.125 10 A HA -0.140 4.184 4.320 0.007 0.000 0.219 10 A C 1.935 179.530 177.584 0.018 0.000 1.156 10 A CA 1.398 53.452 52.037 0.028 0.000 0.671 10 A CB -0.567 18.437 19.000 0.006 0.000 0.794 10 A HN 0.797 nan 8.150 nan 0.000 0.459 11 E N -1.760 118.447 120.200 0.011 0.000 2.478 11 E HA -0.029 4.326 4.350 0.007 0.000 0.198 11 E C -0.773 175.601 176.600 -0.377 0.000 1.046 11 E CA 0.242 56.531 56.400 -0.185 0.000 0.870 11 E CB -0.009 29.517 29.700 -0.291 0.000 0.818 11 E HN 0.770 nan 8.360 nan 0.000 0.527 12 Y N -0.552 119.778 120.300 0.050 0.000 2.468 12 Y HA 0.221 4.775 4.550 0.005 0.000 0.342 12 Y C 0.476 176.462 175.900 0.143 0.000 1.021 12 Y CA -1.014 57.162 58.100 0.126 0.000 1.079 12 Y CB 1.001 39.535 38.460 0.123 0.000 1.226 12 Y HN -0.024 nan 8.280 nan 0.000 0.460 13 H N 3.675 122.899 119.070 0.256 0.000 2.690 13 H HA 0.032 4.592 4.556 0.007 0.000 0.365 13 H C 0.026 175.509 175.328 0.259 0.000 1.142 13 H CA 0.832 56.997 56.048 0.194 0.000 1.417 13 H CB 0.634 30.486 29.762 0.151 0.000 1.446 13 H HN 0.817 nan 8.280 nan 0.000 0.599 14 N N 1.583 120.306 118.700 0.038 0.000 2.735 14 N HA -0.184 4.560 4.740 0.007 0.000 0.248 14 N C -0.382 175.219 175.510 0.152 0.000 1.083 14 N CA 1.244 54.383 53.050 0.150 0.000 0.703 14 N CB -1.466 37.215 38.487 0.324 0.000 1.005 14 N HN 0.754 nan 8.380 nan 0.000 0.550 15 T N -2.338 112.238 114.554 0.036 0.000 2.942 15 T HA 0.696 5.050 4.350 0.007 0.000 0.289 15 T C -0.104 174.583 174.700 -0.022 0.000 1.044 15 T CA -0.801 61.260 62.100 -0.065 0.000 1.023 15 T CB 3.075 71.833 68.868 -0.184 0.000 1.123 15 T HN 0.294 nan 8.240 nan 0.000 0.512 16 Q N 0.793 120.596 119.800 0.006 0.000 2.482 16 Q HA 0.544 4.888 4.340 0.007 0.000 0.286 16 Q C -1.560 174.497 176.000 0.095 0.000 1.007 16 Q CA -1.226 54.615 55.803 0.064 0.000 0.801 16 Q CB 1.583 30.399 28.738 0.131 0.000 1.455 16 Q HN 0.563 nan 8.270 nan 0.000 0.398 17 I N 2.355 122.965 120.570 0.067 0.000 2.395 17 I HA 0.280 4.455 4.170 0.007 0.000 0.289 17 I C -0.569 175.626 176.117 0.129 0.000 1.023 17 I CA -0.348 60.992 61.300 0.066 0.000 1.350 17 I CB 0.595 38.593 38.000 -0.003 0.000 1.409 17 I HN 0.639 nan 8.210 nan 0.000 0.507 18 H N 3.301 122.331 119.070 -0.066 0.000 2.476 18 H HA 0.376 4.937 4.556 0.008 0.000 0.328 18 H C -0.248 175.003 175.328 -0.129 0.000 1.073 18 H CA -0.376 55.633 56.048 -0.065 0.000 1.229 18 H CB 1.279 31.012 29.762 -0.049 0.000 1.432 18 H HN 0.377 nan 8.280 nan 0.000 0.477 19 T N 5.512 120.043 114.554 -0.038 0.000 2.733 19 T HA 0.148 4.502 4.350 0.007 0.000 0.294 19 T C 0.980 175.614 174.700 -0.110 0.000 0.956 19 T CA -0.589 61.467 62.100 -0.074 0.000 0.987 19 T CB 0.651 69.483 68.868 -0.061 0.000 0.920 19 T HN 0.290 nan 8.240 nan 0.000 0.470 20 L N 2.283 123.399 121.223 -0.179 0.000 2.349 20 L HA 0.260 4.604 4.340 0.007 0.000 0.200 20 L C 1.105 177.895 176.870 -0.134 0.000 1.064 20 L CA 0.668 55.344 54.840 -0.273 0.000 0.821 20 L CB -1.020 40.657 42.059 -0.638 0.000 1.027 20 L HN 0.653 nan 8.230 nan 0.000 0.476 21 N N 2.029 120.678 118.700 -0.084 0.000 2.707 21 N HA -0.217 4.527 4.740 0.007 0.000 0.253 21 N C -0.393 175.131 175.510 0.024 0.000 0.998 21 N CA 1.052 54.090 53.050 -0.020 0.000 0.751 21 N CB -0.815 37.661 38.487 -0.018 0.000 0.920 21 N HN 0.470 nan 8.380 nan 0.000 0.539 22 D N -0.600 119.841 120.400 0.070 0.000 2.623 22 D HA 0.235 4.880 4.640 0.007 0.000 0.241 22 D C -0.723 175.757 176.300 0.300 0.000 1.241 22 D CA -0.692 53.410 54.000 0.170 0.000 0.788 22 D CB 1.079 42.003 40.800 0.207 0.000 1.413 22 D HN 0.192 nan 8.370 nan 0.000 0.429 23 K N 1.311 121.865 120.400 0.256 0.000 2.219 23 K HA 0.397 4.722 4.320 0.007 0.000 0.258 23 K C 0.180 176.952 176.600 0.288 0.000 1.008 23 K CA -0.500 55.926 56.287 0.231 0.000 0.928 23 K CB 0.715 33.278 32.500 0.105 0.000 0.983 23 K HN 0.381 nan 8.250 nan 0.000 0.484 24 I N 2.603 123.248 120.570 0.124 0.000 2.618 24 I HA -0.081 4.094 4.170 0.007 0.000 0.284 24 I C 0.911 177.090 176.117 0.102 0.000 1.146 24 I CA -0.082 61.133 61.300 -0.141 0.000 1.425 24 I CB 0.191 38.188 38.000 -0.006 0.000 1.383 24 I HN 0.699 nan 8.210 nan 0.000 0.562 25 F N 5.362 125.244 119.950 -0.112 0.000 2.219 25 F HA 0.007 4.538 4.527 0.007 0.000 0.294 25 F C 1.230 177.101 175.800 0.118 0.000 1.086 25 F CA 0.522 58.554 58.000 0.054 0.000 1.330 25 F CB 0.342 39.360 39.000 0.030 0.000 1.047 25 F HN 0.523 nan 8.300 nan 0.000 0.495 26 S N -1.285 114.396 115.700 -0.032 0.000 2.546 26 S HA 0.426 4.900 4.470 0.007 0.000 0.274 26 S C -1.592 172.821 174.600 -0.311 0.000 1.121 26 S CA -0.587 57.463 58.200 -0.250 0.000 0.887 26 S CB 1.653 64.785 63.200 -0.112 0.000 1.094 26 S HN 0.239 nan 8.310 nan 0.000 0.474 27 Y N 1.170 121.059 120.300 -0.684 0.000 2.361 27 Y HA 0.646 5.200 4.550 0.005 0.000 0.337 27 Y C -1.010 174.689 175.900 -0.336 0.000 0.965 27 Y CA -0.133 57.657 58.100 -0.518 0.000 1.091 27 Y CB 2.116 40.154 38.460 -0.704 0.000 1.182 27 Y HN 0.878 nan 8.280 nan 0.000 0.450 28 T N 6.489 120.560 114.554 -0.804 0.000 2.861 28 T HA 0.442 4.796 4.350 0.007 0.000 0.287 28 T C -1.384 172.918 174.700 -0.663 0.000 1.003 28 T CA -0.860 60.918 62.100 -0.537 0.000 0.977 28 T CB 1.452 70.140 68.868 -0.299 0.000 0.996 28 T HN 0.726 nan 8.240 nan 0.000 0.448 29 E N 0.626 120.611 120.200 -0.358 0.000 2.356 29 E HA 0.711 5.065 4.350 0.007 0.000 0.275 29 E C -1.337 175.208 176.600 -0.092 0.000 0.904 29 E CA -0.940 55.332 56.400 -0.213 0.000 0.757 29 E CB 2.060 31.715 29.700 -0.076 0.000 1.232 29 E HN 0.426 nan 8.360 nan 0.000 0.442 30 S N 1.873 117.535 115.700 -0.063 0.000 2.536 30 S HA 0.388 4.862 4.470 0.007 0.000 0.287 30 S C -0.154 174.436 174.600 -0.017 0.000 1.101 30 S CA -0.822 57.355 58.200 -0.038 0.000 0.950 30 S CB 1.023 64.198 63.200 -0.042 0.000 1.056 30 S HN 0.653 nan 8.310 nan 0.000 0.481 31 L N 2.794 124.011 121.223 -0.009 0.000 2.728 31 L HA 0.728 5.072 4.340 0.007 0.000 0.238 31 L C 0.739 177.606 176.870 -0.004 0.000 1.143 31 L CA -0.216 54.622 54.840 -0.003 0.000 0.937 31 L CB -0.507 41.553 42.059 0.002 0.000 1.225 31 L HN 0.579 nan 8.230 nan 0.000 0.507 32 A N 0.867 123.682 122.820 -0.008 0.000 2.462 32 A HA 0.553 4.877 4.320 0.007 0.000 0.243 32 A C 0.995 178.576 177.584 -0.005 0.000 1.076 32 A CA 0.210 52.243 52.037 -0.007 0.000 0.773 32 A CB -0.363 18.631 19.000 -0.010 0.000 1.010 32 A HN 0.452 nan 8.150 nan 0.000 0.493 33 G N 1.103 109.901 108.800 -0.004 0.000 2.305 33 G HA2 0.381 4.345 3.960 0.007 0.000 0.243 33 G HA3 0.381 4.345 3.960 0.007 0.000 0.243 33 G C 0.557 175.455 174.900 -0.002 0.000 1.288 33 G CA 0.185 45.284 45.100 -0.002 0.000 0.901 33 G HN 0.943 nan 8.290 nan 0.000 0.516 34 K N 0.516 120.916 120.400 -0.000 0.000 3.547 34 K HA -0.154 4.170 4.320 0.007 0.000 0.309 34 K C 0.746 177.346 176.600 0.001 0.000 1.324 34 K CA 1.219 57.506 56.287 0.001 0.000 0.988 34 K CB -0.864 31.635 32.500 -0.002 0.000 1.261 34 K HN 0.590 nan 8.250 nan 0.000 0.444 35 R N 1.129 121.628 120.500 -0.002 0.000 2.776 35 R HA 0.132 4.477 4.340 0.007 0.000 0.391 35 R C -0.710 175.585 176.300 -0.007 0.000 1.116 35 R CA -0.217 55.880 56.100 -0.005 0.000 1.056 35 R CB 0.439 30.733 30.300 -0.010 0.000 1.369 35 R HN 0.160 nan 8.270 nan 0.000 0.590 36 E N 2.359 122.558 120.200 -0.001 0.000 1.814 36 E HA 0.163 4.517 4.350 0.007 0.000 0.264 36 E C 0.570 177.170 176.600 0.000 0.000 1.179 36 E CA 0.128 56.528 56.400 -0.001 0.000 0.972 36 E CB 0.250 29.952 29.700 0.004 0.000 1.077 36 E HN 0.298 nan 8.360 nan 0.000 0.417 37 M N -0.680 118.912 119.600 -0.012 0.000 2.683 37 M HA 0.870 5.355 4.480 0.007 0.000 0.274 37 M C -1.497 174.771 176.300 -0.053 0.000 1.272 37 M CA -1.258 54.033 55.300 -0.015 0.000 0.833 37 M CB 1.965 34.560 32.600 -0.009 0.000 1.708 37 M HN 0.144 nan 8.290 nan 0.000 0.463 38 A N 1.510 124.293 122.820 -0.062 0.000 2.413 38 A HA 0.937 5.261 4.320 0.007 0.000 0.307 38 A C -1.284 176.216 177.584 -0.139 0.000 1.087 38 A CA -0.826 51.107 52.037 -0.172 0.000 0.750 38 A CB 1.410 20.325 19.000 -0.142 0.000 1.296 38 A HN 0.839 nan 8.150 nan 0.000 0.423 39 I N 2.122 122.550 120.570 -0.237 0.000 2.533 39 I HA 0.495 4.670 4.170 0.007 0.000 0.290 39 I C -0.608 175.403 176.117 -0.176 0.000 1.056 39 I CA -0.498 60.721 61.300 -0.134 0.000 1.057 39 I CB 1.950 39.880 38.000 -0.116 0.000 1.240 39 I HN 0.718 nan 8.210 nan 0.000 0.423 40 I N 2.122 122.675 120.570 -0.029 0.000 2.740 40 I HA 0.858 5.032 4.170 0.007 0.000 0.303 40 I C -0.301 175.828 176.117 0.019 0.000 1.044 40 I CA -0.387 60.895 61.300 -0.031 0.000 1.064 40 I CB 2.387 40.403 38.000 0.027 0.000 1.249 40 I HN 0.602 nan 8.210 nan 0.000 0.433 41 T N 0.408 114.928 114.554 -0.057 0.000 2.901 41 T HA 0.703 5.058 4.350 0.007 0.000 0.293 41 T C -0.903 173.701 174.700 -0.159 0.000 1.084 41 T CA -0.557 61.555 62.100 0.020 0.000 1.008 41 T CB 1.711 70.632 68.868 0.088 0.000 1.170 41 T HN 0.461 nan 8.240 nan 0.000 0.509 42 F N 0.664 120.744 119.950 0.217 0.000 2.541 42 F HA 0.505 5.036 4.527 0.006 0.000 0.331 42 F C 1.797 177.621 175.800 0.040 0.000 1.057 42 F CA -1.321 56.803 58.000 0.207 0.000 0.975 42 F CB 2.041 41.159 39.000 0.197 0.000 1.246 42 F HN 0.819 nan 8.300 nan 0.000 0.484 43 K N -0.269 120.222 120.400 0.152 0.000 2.360 43 K HA -0.170 4.154 4.320 0.007 0.000 0.201 43 K C 0.720 177.239 176.600 -0.136 0.000 1.046 43 K CA 1.738 57.885 56.287 -0.234 0.000 0.945 43 K CB -0.474 31.946 32.500 -0.132 0.000 0.750 43 K HN 0.629 nan 8.250 nan 0.000 0.464 44 N N 0.490 119.204 118.700 0.023 0.000 2.521 44 N HA 0.011 4.756 4.740 0.007 0.000 0.188 44 N C 1.149 176.654 175.510 -0.009 0.000 1.146 44 N CA 0.879 53.933 53.050 0.008 0.000 0.893 44 N CB 0.340 38.852 38.487 0.041 0.000 0.975 44 N HN 0.479 nan 8.380 nan 0.000 0.451 45 G N -1.409 107.382 108.800 -0.016 0.000 2.217 45 G HA2 -0.223 3.741 3.960 0.007 0.000 0.246 45 G HA3 -0.223 3.741 3.960 0.007 0.000 0.246 45 G C 0.269 175.154 174.900 -0.025 0.000 0.990 45 G CA 0.113 45.192 45.100 -0.035 0.000 0.627 45 G HN 0.828 nan 8.290 nan 0.000 0.522 46 A N 0.410 123.251 122.820 0.035 0.000 2.520 46 A HA 0.588 4.913 4.320 0.007 0.000 0.245 46 A C 0.580 178.056 177.584 -0.181 0.000 1.072 46 A CA 1.604 53.593 52.037 -0.081 0.000 0.761 46 A CB 0.262 19.342 19.000 0.133 0.000 1.004 46 A HN 0.869 nan 8.150 nan 0.000 0.499 47 T N 2.412 116.604 114.554 -0.603 0.000 2.861 47 T HA 0.672 5.026 4.350 0.007 0.000 0.287 47 T C -1.031 173.167 174.700 -0.837 0.000 1.003 47 T CA 0.034 61.857 62.100 -0.461 0.000 0.977 47 T CB 0.573 69.299 68.868 -0.236 0.000 0.996 47 T HN 0.394 nan 8.240 nan 0.000 0.448 48 F N 1.563 121.549 119.950 0.061 0.000 2.588 48 F HA 0.523 5.054 4.527 0.007 0.000 0.310 48 F C 0.023 175.851 175.800 0.046 0.000 1.082 48 F CA -1.156 56.881 58.000 0.061 0.000 0.929 48 F CB 2.043 41.095 39.000 0.087 0.000 1.254 48 F HN 0.478 nan 8.300 nan 0.000 0.455 49 Q N 0.480 120.426 119.800 0.242 0.000 2.301 49 Q HA 0.833 5.177 4.340 0.007 0.000 0.267 49 Q C -1.751 174.344 176.000 0.159 0.000 1.035 49 Q CA -1.134 54.756 55.803 0.146 0.000 0.856 49 Q CB 2.484 31.282 28.738 0.100 0.000 1.337 49 Q HN 0.439 nan 8.270 nan 0.000 0.450 50 V N 2.060 122.037 119.914 0.104 0.000 2.364 50 V HA 0.182 4.306 4.120 0.007 0.000 0.272 50 V C 0.027 176.175 176.094 0.089 0.000 1.036 50 V CA -0.558 61.804 62.300 0.104 0.000 0.880 50 V CB 0.884 32.751 31.823 0.074 0.000 0.991 50 V HN 0.782 nan 8.190 nan 0.000 0.460 51 E N 2.536 122.811 120.200 0.125 0.000 2.404 51 E HA 0.183 4.537 4.350 0.007 0.000 0.261 51 E C -0.371 176.291 176.600 0.103 0.000 1.074 51 E CA -0.416 56.058 56.400 0.123 0.000 0.917 51 E CB 1.187 30.996 29.700 0.182 0.000 0.965 51 E HN 0.485 nan 8.360 nan 0.000 0.433 52 V N 4.545 124.508 119.914 0.082 0.000 2.617 52 V HA -0.023 4.102 4.120 0.007 0.000 0.304 52 V C -1.996 174.178 176.094 0.134 0.000 1.040 52 V CA -0.956 61.386 62.300 0.069 0.000 1.149 52 V CB -0.048 31.800 31.823 0.042 0.000 0.914 52 V HN 0.606 nan 8.190 nan 0.000 0.487 53 P HA 0.354 nan 4.420 nan 0.000 0.267 53 P C 0.233 177.654 177.300 0.200 0.000 1.205 53 P CA 0.545 63.739 63.100 0.156 0.000 0.765 53 P CB 0.701 32.417 31.700 0.026 0.000 0.828 54 G N 0.378 109.369 108.800 0.319 0.000 2.782 54 G HA2 0.355 4.319 3.960 0.007 0.000 0.304 54 G HA3 0.355 4.319 3.960 0.007 0.000 0.304 54 G C 0.562 175.459 174.900 -0.005 0.000 1.315 54 G CA -0.253 44.887 45.100 0.066 0.000 0.791 54 G HN 0.313 nan 8.290 nan 0.000 0.519 55 S N -0.375 115.289 115.700 -0.060 0.000 2.555 55 S HA -0.121 4.353 4.470 0.007 0.000 0.230 55 S C 1.810 176.338 174.600 -0.121 0.000 0.978 55 S CA 1.502 59.665 58.200 -0.062 0.000 0.934 55 S CB -0.057 63.112 63.200 -0.052 0.000 0.766 55 S HN 0.714 nan 8.310 nan 0.000 0.533 56 Q N 1.181 120.830 119.800 -0.252 0.000 2.472 56 Q HA 0.000 4.344 4.340 0.007 0.000 0.208 56 Q C -0.475 175.303 176.000 -0.370 0.000 0.958 56 Q CA 0.754 56.342 55.803 -0.357 0.000 0.932 56 Q CB -0.600 27.835 28.738 -0.504 0.000 1.007 56 Q HN 0.772 nan 8.270 nan 0.000 0.508 57 H N 1.182 120.202 119.070 -0.084 0.000 2.459 57 H HA 0.455 5.016 4.556 0.007 0.000 0.332 57 H C 0.167 175.480 175.328 -0.024 0.000 1.094 57 H CA -0.974 55.039 56.048 -0.058 0.000 1.224 57 H CB 1.500 31.233 29.762 -0.048 0.000 1.449 57 H HN 0.230 nan 8.280 nan 0.000 0.484 58 I N -0.803 119.840 120.570 0.122 0.000 2.886 58 I HA 0.144 4.318 4.170 0.007 0.000 0.299 58 I C 0.452 176.610 176.117 0.069 0.000 1.044 58 I CA -0.656 60.690 61.300 0.077 0.000 1.310 58 I CB 0.948 38.988 38.000 0.067 0.000 1.441 58 I HN 0.503 nan 8.210 nan 0.000 0.578 59 D N 1.830 122.258 120.400 0.047 0.000 2.133 59 D HA -0.191 4.454 4.640 0.007 0.000 0.195 59 D C 2.311 178.628 176.300 0.029 0.000 0.997 59 D CA 2.131 56.151 54.000 0.033 0.000 0.840 59 D CB -0.209 40.606 40.800 0.026 0.000 0.947 59 D HN 0.807 nan 8.370 nan 0.000 0.452 60 S N 0.129 115.851 115.700 0.036 0.000 2.447 60 S HA -0.153 4.321 4.470 0.007 0.000 0.233 60 S C 1.774 176.391 174.600 0.029 0.000 1.006 60 S CA 0.664 58.885 58.200 0.033 0.000 0.957 60 S CB -0.311 62.916 63.200 0.044 0.000 0.773 60 S HN 0.325 nan 8.310 nan 0.000 0.507 61 Q N 0.592 120.411 119.800 0.032 0.000 2.311 61 Q HA 0.057 4.402 4.340 0.007 0.000 0.203 61 Q C 1.781 177.746 176.000 -0.059 0.000 0.954 61 Q CA 0.584 56.389 55.803 0.003 0.000 0.885 61 Q CB -0.043 28.711 28.738 0.027 0.000 0.963 61 Q HN 0.380 nan 8.270 nan 0.000 0.471 62 K N 1.394 121.767 120.400 -0.044 0.000 2.032 62 K HA -0.142 4.182 4.320 0.007 0.000 0.209 62 K C 1.793 178.368 176.600 -0.043 0.000 1.048 62 K CA 1.327 57.579 56.287 -0.059 0.000 0.927 62 K CB -0.238 32.249 32.500 -0.022 0.000 0.712 62 K HN 0.134 nan 8.250 nan 0.000 0.441 63 K N 0.386 120.775 120.400 -0.019 0.000 2.148 63 K HA -0.025 4.300 4.320 0.007 0.000 0.204 63 K C 2.090 178.682 176.600 -0.012 0.000 1.050 63 K CA 1.081 57.362 56.287 -0.011 0.000 0.942 63 K CB -0.083 32.417 32.500 -0.000 0.000 0.724 63 K HN 0.151 nan 8.250 nan 0.000 0.446 64 A N 0.950 123.761 122.820 -0.015 0.000 1.968 64 A HA -0.084 4.240 4.320 0.007 0.000 0.217 64 A C 1.986 179.559 177.584 -0.019 0.000 1.169 64 A CA 0.997 53.029 52.037 -0.009 0.000 0.638 64 A CB -0.394 18.608 19.000 0.003 0.000 0.812 64 A HN 0.164 nan 8.150 nan 0.000 0.446 65 I N -0.262 120.277 120.570 -0.052 0.000 2.252 65 I HA -0.200 3.974 4.170 0.007 0.000 0.245 65 I C 2.377 178.481 176.117 -0.023 0.000 1.102 65 I CA 1.134 62.396 61.300 -0.062 0.000 1.385 65 I CB -0.255 37.653 38.000 -0.153 0.000 1.064 65 I HN 0.261 nan 8.210 nan 0.000 0.414 66 E N 0.597 120.784 120.200 -0.020 0.000 2.077 66 E HA -0.251 4.103 4.350 0.007 0.000 0.193 66 E C 2.141 178.748 176.600 0.011 0.000 0.989 66 E CA 1.039 57.439 56.400 -0.000 0.000 0.800 66 E CB -0.469 29.230 29.700 -0.002 0.000 0.746 66 E HN 0.430 nan 8.360 nan 0.000 0.452 67 R N 0.269 120.773 120.500 0.006 0.000 2.091 67 R HA -0.157 4.187 4.340 0.007 0.000 0.238 67 R C 2.329 178.641 176.300 0.019 0.000 1.136 67 R CA 1.779 57.885 56.100 0.011 0.000 0.959 67 R CB -0.208 30.096 30.300 0.007 0.000 0.856 67 R HN 0.082 nan 8.270 nan 0.000 0.437 68 M N 1.180 120.793 119.600 0.022 0.000 2.117 68 M HA -0.126 4.358 4.480 0.007 0.000 0.262 68 M C 1.614 177.951 176.300 0.063 0.000 1.065 68 M CA 1.833 57.155 55.300 0.037 0.000 1.114 68 M CB 0.003 32.625 32.600 0.036 0.000 1.361 68 M HN 0.015 nan 8.290 nan 0.000 0.408 69 K N -0.189 120.253 120.400 0.070 0.000 2.097 69 K HA -0.146 4.179 4.320 0.007 0.000 0.206 69 K C 1.586 178.245 176.600 0.098 0.000 1.049 69 K CA 1.440 57.800 56.287 0.121 0.000 0.933 69 K CB -0.332 32.235 32.500 0.112 0.000 0.717 69 K HN 0.375 nan 8.250 nan 0.000 0.442 70 D N 0.201 120.629 120.400 0.046 0.000 2.117 70 D HA -0.123 4.521 4.640 0.007 0.000 0.197 70 D C 1.851 178.148 176.300 -0.005 0.000 0.987 70 D CA 1.356 55.362 54.000 0.010 0.000 0.829 70 D CB -0.421 40.382 40.800 0.006 0.000 0.961 70 D HN 0.111 nan 8.370 nan 0.000 0.460 71 T N 1.035 115.598 114.554 0.015 0.000 2.746 71 T HA -0.051 4.304 4.350 0.007 0.000 0.267 71 T C 2.196 176.908 174.700 0.020 0.000 1.039 71 T CA 0.541 62.649 62.100 0.014 0.000 1.142 71 T CB -0.232 68.650 68.868 0.023 0.000 0.866 71 T HN 0.116 nan 8.240 nan 0.000 0.444 72 L N 0.490 121.749 121.223 0.060 0.000 2.093 72 L HA -0.040 4.304 4.340 0.007 0.000 0.208 72 L C 2.851 179.694 176.870 -0.044 0.000 1.085 72 L CA 1.244 56.146 54.840 0.104 0.000 0.755 72 L CB -0.501 41.709 42.059 0.252 0.000 0.904 72 L HN 0.177 nan 8.230 nan 0.000 0.435 73 R N 0.786 121.136 120.500 -0.251 0.000 2.073 73 R HA -0.193 4.152 4.340 0.007 0.000 0.234 73 R C 2.341 178.493 176.300 -0.247 0.000 1.134 73 R CA 1.692 57.419 56.100 -0.622 0.000 0.952 73 R CB -0.259 29.704 30.300 -0.561 0.000 0.850 73 R HN 0.329 nan 8.270 nan 0.000 0.433 74 I N 0.436 120.929 120.570 -0.128 0.000 2.439 74 I HA -0.112 4.062 4.170 0.007 0.000 0.251 74 I C 2.101 178.185 176.117 -0.055 0.000 1.139 74 I CA 1.124 62.378 61.300 -0.078 0.000 1.438 74 I CB -0.112 37.856 38.000 -0.054 0.000 1.085 74 I HN 0.332 nan 8.210 nan 0.000 0.427 75 A N 0.473 123.278 122.820 -0.025 0.000 1.877 75 A HA -0.321 4.003 4.320 0.007 0.000 0.216 75 A C 2.231 179.809 177.584 -0.010 0.000 1.186 75 A CA 1.954 53.992 52.037 0.002 0.000 0.620 75 A CB -1.252 17.776 19.000 0.046 0.000 0.822 75 A HN 0.641 nan 8.150 nan 0.000 0.443 76 Y N 0.545 120.789 120.300 -0.092 0.000 2.097 76 Y HA -0.193 4.361 4.550 0.007 0.000 0.282 76 Y C 1.939 177.780 175.900 -0.098 0.000 1.152 76 Y CA 2.082 60.124 58.100 -0.097 0.000 1.136 76 Y CB -0.387 37.993 38.460 -0.133 0.000 0.975 76 Y HN 0.204 nan 8.280 nan 0.000 0.498 77 L N -0.378 120.707 121.223 -0.229 0.000 2.201 77 L HA -0.140 4.205 4.340 0.007 0.000 0.212 77 L C 2.178 178.908 176.870 -0.234 0.000 1.105 77 L CA 1.717 56.399 54.840 -0.262 0.000 0.775 77 L CB -0.720 41.281 42.059 -0.097 0.000 0.913 77 L HN 0.417 nan 8.230 nan 0.000 0.440 78 T N -4.720 109.732 114.554 -0.170 0.000 3.086 78 T HA 0.089 4.443 4.350 0.007 0.000 0.250 78 T C 0.633 175.261 174.700 -0.120 0.000 1.074 78 T CA -0.204 61.825 62.100 -0.120 0.000 0.988 78 T CB 0.018 68.843 68.868 -0.072 0.000 0.988 78 T HN 0.363 nan 8.240 nan 0.000 0.530 79 E N 0.304 120.400 120.200 -0.173 0.000 2.637 79 E HA -0.176 4.178 4.350 0.007 0.000 0.265 79 E C 0.257 176.831 176.600 -0.044 0.000 1.073 79 E CA 0.080 56.404 56.400 -0.127 0.000 0.778 79 E CB -2.119 27.512 29.700 -0.116 0.000 1.362 79 E HN 0.843 nan 8.360 nan 0.000 0.413 80 A N 1.344 124.147 122.820 -0.028 0.000 2.477 80 A HA 0.157 4.481 4.320 0.007 0.000 0.246 80 A C 0.507 178.121 177.584 0.051 0.000 1.078 80 A CA 0.200 52.242 52.037 0.008 0.000 0.770 80 A CB 0.461 19.466 19.000 0.008 0.000 1.011 80 A HN 0.145 nan 8.150 nan 0.000 0.494 81 K N 1.975 122.406 120.400 0.053 0.000 2.383 81 K HA 0.271 4.596 4.320 0.007 0.000 0.286 81 K C -0.660 175.991 176.600 0.084 0.000 1.051 81 K CA -0.148 56.187 56.287 0.079 0.000 0.974 81 K CB 0.851 33.382 32.500 0.051 0.000 0.968 81 K HN 0.459 nan 8.250 nan 0.000 0.475 82 V N 3.765 123.761 119.914 0.137 0.000 2.461 82 V HA 0.002 4.126 4.120 0.007 0.000 0.275 82 V C 1.546 177.652 176.094 0.020 0.000 1.047 82 V CA 0.019 62.382 62.300 0.104 0.000 0.955 82 V CB 1.173 33.128 31.823 0.220 0.000 0.988 82 V HN 0.864 nan 8.190 nan 0.000 0.471 83 E N 4.395 124.591 120.200 -0.008 0.000 2.022 83 E HA 0.068 4.422 4.350 0.007 0.000 0.190 83 E C 0.291 176.849 176.600 -0.071 0.000 0.973 83 E CA 0.722 57.102 56.400 -0.033 0.000 0.816 83 E CB 0.405 30.091 29.700 -0.022 0.000 0.781 83 E HN 0.646 nan 8.360 nan 0.000 0.456 84 K N 0.085 120.441 120.400 -0.073 0.000 2.435 84 K HA 0.499 4.823 4.320 0.007 0.000 0.251 84 K C -1.169 175.353 176.600 -0.131 0.000 0.954 84 K CA -0.575 55.653 56.287 -0.098 0.000 0.820 84 K CB 2.303 34.762 32.500 -0.068 0.000 1.292 84 K HN 0.044 nan 8.250 nan 0.000 0.436 85 L N 1.237 122.348 121.223 -0.188 0.000 2.346 85 L HA 0.475 4.819 4.340 0.007 0.000 0.276 85 L C -0.672 176.086 176.870 -0.187 0.000 1.006 85 L CA -1.058 53.632 54.840 -0.249 0.000 0.817 85 L CB 1.881 43.632 42.059 -0.514 0.000 1.272 85 L HN 0.673 nan 8.230 nan 0.000 0.421 86 c N 4.987 123.472 118.600 -0.192 0.000 2.307 86 c HA 0.769 5.343 4.570 0.007 0.000 0.340 86 c C 0.123 174.038 174.090 -0.292 0.000 1.275 86 c CA -0.401 55.803 56.329 -0.209 0.000 1.811 86 c CB 0.058 42.421 42.510 -0.245 0.000 2.372 86 c HN 0.627 nan 8.230 nan 0.000 0.531 87 V N 4.687 124.457 119.914 -0.240 0.000 2.962 87 V HA 0.693 4.818 4.120 0.007 0.000 0.313 87 V C -0.900 175.065 176.094 -0.215 0.000 1.099 87 V CA -0.886 61.304 62.300 -0.184 0.000 0.971 87 V CB 1.709 33.544 31.823 0.020 0.000 1.028 87 V HN 0.927 nan 8.190 nan 0.000 0.430 88 W N 3.391 124.688 121.300 -0.005 0.000 2.322 88 W HA 0.351 5.014 4.660 0.005 0.000 0.307 88 W C 0.482 176.908 176.519 -0.155 0.000 1.220 88 W CA -0.045 57.277 57.345 -0.038 0.000 1.210 88 W CB 1.439 30.890 29.460 -0.015 0.000 1.223 88 W HN 1.020 nan 8.180 nan 0.000 0.511 89 N N 1.154 119.832 118.700 -0.037 0.000 2.235 89 N HA -0.133 4.611 4.740 0.007 0.000 0.209 89 N C 0.284 175.689 175.510 -0.176 0.000 1.122 89 N CA 0.014 52.808 53.050 -0.427 0.000 0.845 89 N CB -0.463 37.822 38.487 -0.336 0.000 1.004 89 N HN 0.266 nan 8.380 nan 0.000 0.499 90 N N 0.315 119.014 118.700 -0.001 0.000 2.279 90 N HA 0.057 4.801 4.740 0.007 0.000 0.226 90 N C -0.621 174.899 175.510 0.017 0.000 1.126 90 N CA -0.038 53.026 53.050 0.024 0.000 0.846 90 N CB 0.312 38.834 38.487 0.059 0.000 1.050 90 N HN -0.012 nan 8.380 nan 0.000 0.502 91 K N 0.108 120.521 120.400 0.021 0.000 2.435 91 K HA 0.414 4.738 4.320 0.007 0.000 0.251 91 K C -0.703 175.958 176.600 0.100 0.000 0.954 91 K CA -0.402 55.916 56.287 0.051 0.000 0.820 91 K CB 2.058 34.602 32.500 0.073 0.000 1.292 91 K HN 0.237 nan 8.250 nan 0.000 0.436 92 T N -0.616 113.996 114.554 0.097 0.000 2.879 92 T HA 0.552 4.906 4.350 0.007 0.000 0.290 92 T C -2.470 172.273 174.700 0.073 0.000 0.993 92 T CA -1.677 60.496 62.100 0.121 0.000 0.975 92 T CB 1.264 70.190 68.868 0.097 0.000 0.981 92 T HN 0.166 nan 8.240 nan 0.000 0.439 93 P HA 0.156 nan 4.420 nan 0.000 0.270 93 P C 0.100 177.529 177.300 0.215 0.000 1.227 93 P CA -0.306 62.840 63.100 0.077 0.000 0.788 93 P CB 0.140 31.839 31.700 -0.002 0.000 0.926 94 H N -0.414 118.688 119.070 0.054 0.000 3.038 94 H HA 0.212 4.773 4.556 0.007 0.000 0.338 94 H C 0.212 175.689 175.328 0.248 0.000 1.041 94 H CA -0.443 55.706 56.048 0.169 0.000 1.394 94 H CB 0.459 30.335 29.762 0.190 0.000 1.357 94 H HN 0.456 nan 8.280 nan 0.000 0.600 95 A N 4.718 127.752 122.820 0.357 0.000 2.276 95 A HA 0.340 4.664 4.320 0.007 0.000 0.316 95 A C 0.187 177.981 177.584 0.350 0.000 1.229 95 A CA -0.685 51.564 52.037 0.354 0.000 0.851 95 A CB 0.307 19.525 19.000 0.363 0.000 1.165 95 A HN 0.647 nan 8.150 nan 0.000 0.513 96 I N 2.313 123.032 120.570 0.248 0.000 2.556 96 I HA 0.180 4.354 4.170 0.007 0.000 0.284 96 I C 1.288 177.460 176.117 0.093 0.000 1.114 96 I CA 0.225 61.579 61.300 0.091 0.000 1.418 96 I CB 1.490 39.525 38.000 0.059 0.000 1.394 96 I HN 0.796 nan 8.210 nan 0.000 0.552 97 A N 5.296 127.980 122.820 -0.226 0.000 2.055 97 A HA 0.729 5.053 4.320 0.007 0.000 0.205 97 A C 0.745 178.175 177.584 -0.256 0.000 1.235 97 A CA 0.669 52.434 52.037 -0.452 0.000 0.822 97 A CB 0.328 18.549 19.000 -1.299 0.000 0.903 97 A HN 0.760 nan 8.150 nan 0.000 0.473 98 A N -1.028 121.660 122.820 -0.218 0.000 2.612 98 A HA 0.682 5.007 4.320 0.007 0.000 0.293 98 A C -1.401 176.115 177.584 -0.115 0.000 1.075 98 A CA -0.233 51.721 52.037 -0.138 0.000 0.680 98 A CB 0.644 19.559 19.000 -0.141 0.000 1.279 98 A HN 0.706 nan 8.150 nan 0.000 0.411 99 I N 0.896 121.424 120.570 -0.071 0.000 2.686 99 I HA 0.697 4.871 4.170 0.007 0.000 0.295 99 I C -0.369 175.725 176.117 -0.037 0.000 1.114 99 I CA -0.327 60.940 61.300 -0.055 0.000 1.038 99 I CB 2.288 40.277 38.000 -0.019 0.000 1.238 99 I HN 0.912 nan 8.210 nan 0.000 0.420 100 S N 7.157 122.836 115.700 -0.036 0.000 2.513 100 S HA 0.747 5.221 4.470 0.007 0.000 0.299 100 S C -0.851 173.744 174.600 -0.008 0.000 1.087 100 S CA -0.872 57.316 58.200 -0.021 0.000 1.012 100 S CB 1.906 65.090 63.200 -0.027 0.000 1.044 100 S HN 0.624 nan 8.310 nan 0.000 0.485 101 M N 2.217 121.818 119.600 0.001 0.000 2.395 101 M HA 0.789 5.273 4.480 0.007 0.000 0.307 101 M C -0.628 175.675 176.300 0.005 0.000 1.091 101 M CA -0.480 54.826 55.300 0.011 0.000 0.919 101 M CB 2.302 34.913 32.600 0.018 0.000 1.662 101 M HN 1.062 nan 8.290 nan 0.000 0.440 102 A N 2.728 125.552 122.820 0.007 0.000 2.599 102 A HA 0.744 5.068 4.320 0.007 0.000 0.294 102 A C -1.737 175.851 177.584 0.007 0.000 1.055 102 A CA -0.860 51.180 52.037 0.004 0.000 0.683 102 A CB 1.516 20.515 19.000 -0.002 0.000 1.278 102 A HN 0.774 nan 8.150 nan 0.000 0.412 103 N N 0.000 118.703 118.700 0.005 0.000 1.763 103 N HA 0.000 4.744 4.740 0.007 0.000 0.220 103 N CA 0.000 53.054 53.050 0.007 0.000 0.885 103 N CB 0.000 38.491 38.487 0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667