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_M 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 0.000 174.704 174.700 0.006 0.000 1.109 1 T CA 0.000 62.105 62.100 0.008 0.000 1.349 1 T CB 0.000 68.871 68.868 0.005 0.000 0.612 2 P HA 0.374 nan 4.420 nan 0.000 0.269 2 P C -0.095 177.210 177.300 0.007 0.000 1.209 2 P CA -0.001 63.105 63.100 0.010 0.000 0.776 2 P CB 0.807 32.520 31.700 0.022 0.000 0.876 3 Q N 0.495 120.297 119.800 0.002 0.000 2.247 3 Q HA 0.117 4.457 4.340 0.000 0.000 0.211 3 Q C 0.489 176.487 176.000 -0.002 0.000 0.861 3 Q CA 0.081 55.884 55.803 0.000 0.000 0.949 3 Q CB 0.369 29.106 28.738 -0.001 0.000 1.115 3 Q HN 0.645 nan 8.270 nan 0.000 0.507 4 N N -1.259 117.439 118.700 -0.004 0.000 3.116 4 N HA 0.139 4.879 4.740 0.000 0.000 0.244 4 N C 0.074 175.576 175.510 -0.013 0.000 1.485 4 N CA -0.513 52.532 53.050 -0.009 0.000 0.884 4 N CB 0.752 39.233 38.487 -0.011 0.000 1.415 4 N HN -0.087 nan 8.380 nan 0.000 0.524 5 I N 0.483 121.039 120.570 -0.023 0.000 2.394 5 I HA -0.189 3.982 4.170 0.000 0.000 0.251 5 I C 1.636 177.730 176.117 -0.038 0.000 1.136 5 I CA 1.446 62.723 61.300 -0.038 0.000 1.425 5 I CB -0.012 37.956 38.000 -0.052 0.000 1.079 5 I HN 0.631 nan 8.210 nan 0.000 0.425 6 T N 0.325 114.861 114.554 -0.030 0.000 2.812 6 T HA -0.134 4.216 4.350 0.000 0.000 0.264 6 T C 1.415 176.106 174.700 -0.014 0.000 1.042 6 T CA 1.489 63.573 62.100 -0.027 0.000 1.140 6 T CB -0.225 68.628 68.868 -0.025 0.000 0.870 6 T HN 0.358 nan 8.240 nan 0.000 0.445 7 D N 0.902 121.298 120.400 -0.008 0.000 2.149 7 D HA 0.029 4.669 4.640 0.000 0.000 0.201 7 D C 2.006 178.316 176.300 0.017 0.000 0.972 7 D CA 0.394 54.394 54.000 0.001 0.000 0.835 7 D CB -0.368 40.431 40.800 -0.001 0.000 0.966 7 D HN 0.246 nan 8.370 nan 0.000 0.476 8 L N -0.038 121.199 121.223 0.023 0.000 2.056 8 L HA -0.155 4.185 4.340 0.000 0.000 0.207 8 L C 2.358 179.299 176.870 0.118 0.000 1.078 8 L CA 1.166 56.048 54.840 0.071 0.000 0.749 8 L CB -0.162 41.921 42.059 0.040 0.000 0.901 8 L HN 0.073 nan 8.230 nan 0.000 0.433 9 c N -0.257 118.358 118.600 0.026 0.000 2.425 9 c HA -0.114 4.456 4.570 0.000 0.000 0.277 9 c C 3.028 177.162 174.090 0.073 0.000 1.280 9 c CA 0.784 57.114 56.329 0.001 0.000 1.744 9 c CB -1.032 41.436 42.510 -0.070 0.000 1.989 9 c HN 0.700 nan 8.230 nan 0.000 0.491 10 A N -0.132 122.714 122.820 0.044 0.000 2.067 10 A HA -0.157 4.163 4.320 0.000 0.000 0.219 10 A C 1.883 179.472 177.584 0.007 0.000 1.158 10 A CA 1.418 53.471 52.037 0.028 0.000 0.661 10 A CB -0.550 18.455 19.000 0.008 0.000 0.801 10 A HN 0.783 nan 8.150 nan 0.000 0.452 11 E N -1.782 118.418 120.200 -0.000 0.000 2.478 11 E HA -0.049 4.302 4.350 0.000 0.000 0.198 11 E C -0.713 175.639 176.600 -0.413 0.000 1.046 11 E CA 0.307 56.587 56.400 -0.200 0.000 0.870 11 E CB -0.056 29.480 29.700 -0.273 0.000 0.818 11 E HN 0.771 nan 8.360 nan 0.000 0.527 12 Y N -0.631 119.619 120.300 -0.082 0.000 2.524 12 Y HA 0.301 4.851 4.550 0.000 0.000 0.344 12 Y C 0.081 175.976 175.900 -0.010 0.000 1.012 12 Y CA -0.984 57.080 58.100 -0.060 0.000 1.068 12 Y CB 1.113 39.597 38.460 0.040 0.000 1.249 12 Y HN -0.105 nan 8.280 nan 0.000 0.468 13 H N 1.911 121.142 119.070 0.270 0.000 2.562 13 H HA 0.199 4.755 4.556 0.000 0.000 0.352 13 H C -0.181 175.302 175.328 0.259 0.000 1.125 13 H CA -0.246 55.920 56.048 0.196 0.000 1.379 13 H CB 0.483 30.332 29.762 0.145 0.000 1.464 13 H HN 0.643 nan 8.280 nan 0.000 0.563 14 N N 0.810 119.698 118.700 0.313 0.000 2.776 14 N HA -0.159 4.581 4.740 0.000 0.000 0.249 14 N C -0.586 175.043 175.510 0.199 0.000 1.111 14 N CA 1.161 54.355 53.050 0.241 0.000 0.711 14 N CB -1.406 37.250 38.487 0.282 0.000 1.065 14 N HN 0.756 nan 8.380 nan 0.000 0.556 15 T N -2.086 112.522 114.554 0.089 0.000 2.942 15 T HA 0.713 5.063 4.350 0.000 0.000 0.289 15 T C -0.057 174.606 174.700 -0.061 0.000 1.044 15 T CA -0.777 61.275 62.100 -0.079 0.000 1.023 15 T CB 3.060 71.805 68.868 -0.205 0.000 1.123 15 T HN 0.326 nan 8.240 nan 0.000 0.512 16 Q N 0.187 119.930 119.800 -0.095 0.000 2.575 16 Q HA 0.562 4.902 4.340 0.000 0.000 0.290 16 Q C -1.773 174.200 176.000 -0.045 0.000 0.963 16 Q CA -1.209 54.556 55.803 -0.064 0.000 0.783 16 Q CB 1.494 30.190 28.738 -0.069 0.000 1.467 16 Q HN 0.549 nan 8.270 nan 0.000 0.402 17 I N 2.330 122.864 120.570 -0.060 0.000 2.331 17 I HA 0.310 4.480 4.170 0.000 0.000 0.292 17 I C -0.683 175.395 176.117 -0.066 0.000 0.998 17 I CA -0.450 60.823 61.300 -0.045 0.000 1.267 17 I CB 0.759 38.722 38.000 -0.061 0.000 1.386 17 I HN 0.676 nan 8.210 nan 0.000 0.476 18 H N 3.444 122.467 119.070 -0.079 0.000 2.488 18 H HA 0.331 4.887 4.556 0.000 0.000 0.322 18 H C -0.167 175.092 175.328 -0.116 0.000 1.078 18 H CA -0.136 55.878 56.048 -0.057 0.000 1.260 18 H CB 1.113 30.861 29.762 -0.023 0.000 1.425 18 H HN 0.387 nan 8.280 nan 0.000 0.471 19 T N 5.816 120.357 114.554 -0.021 0.000 2.738 19 T HA 0.116 4.466 4.350 0.000 0.000 0.298 19 T C 0.876 175.532 174.700 -0.073 0.000 0.962 19 T CA -0.536 61.533 62.100 -0.052 0.000 0.972 19 T CB 0.557 69.398 68.868 -0.046 0.000 0.928 19 T HN 0.320 nan 8.240 nan 0.000 0.474 20 L N 2.949 124.091 121.223 -0.134 0.000 2.349 20 L HA 0.285 4.625 4.340 0.000 0.000 0.200 20 L C 1.095 177.910 176.870 -0.092 0.000 1.064 20 L CA 0.785 55.498 54.840 -0.211 0.000 0.821 20 L CB -1.339 40.401 42.059 -0.531 0.000 1.027 20 L HN 0.741 nan 8.230 nan 0.000 0.476 21 N N 1.219 119.891 118.700 -0.047 0.000 2.707 21 N HA -0.227 4.513 4.740 0.000 0.000 0.253 21 N C -0.584 174.958 175.510 0.053 0.000 0.998 21 N CA 0.647 53.702 53.050 0.008 0.000 0.751 21 N CB -0.651 37.838 38.487 0.003 0.000 0.920 21 N HN 0.357 nan 8.380 nan 0.000 0.539 22 D N -0.321 120.145 120.400 0.111 0.000 2.609 22 D HA 0.227 4.868 4.640 0.000 0.000 0.239 22 D C -0.927 175.576 176.300 0.339 0.000 1.229 22 D CA -0.837 53.289 54.000 0.210 0.000 0.808 22 D CB 1.157 42.104 40.800 0.245 0.000 1.448 22 D HN 0.192 nan 8.370 nan 0.000 0.433 23 K N 1.260 121.822 120.400 0.269 0.000 2.180 23 K HA 0.408 4.728 4.320 0.000 0.000 0.251 23 K C 0.167 176.901 176.600 0.224 0.000 1.014 23 K CA -0.523 55.901 56.287 0.229 0.000 0.913 23 K CB 0.754 33.325 32.500 0.119 0.000 1.008 23 K HN 0.380 nan 8.250 nan 0.000 0.490 24 I N 2.092 122.692 120.570 0.050 0.000 2.588 24 I HA -0.042 4.128 4.170 0.000 0.000 0.283 24 I C 0.812 176.996 176.117 0.111 0.000 1.119 24 I CA -0.169 60.993 61.300 -0.229 0.000 1.419 24 I CB 0.294 38.249 38.000 -0.075 0.000 1.394 24 I HN 0.690 nan 8.210 nan 0.000 0.562 25 F N 5.014 124.888 119.950 -0.126 0.000 2.446 25 F HA 0.074 4.601 4.527 0.000 0.000 0.292 25 F C 1.118 176.964 175.800 0.078 0.000 1.096 25 F CA 0.316 58.345 58.000 0.048 0.000 1.438 25 F CB 0.383 39.395 39.000 0.021 0.000 1.107 25 F HN 0.515 nan 8.300 nan 0.000 0.546 26 S N -1.139 114.501 115.700 -0.099 0.000 2.556 26 S HA 0.440 4.910 4.470 0.000 0.000 0.271 26 S C -1.670 172.688 174.600 -0.403 0.000 1.135 26 S CA -0.585 57.404 58.200 -0.351 0.000 0.858 26 S CB 1.683 64.765 63.200 -0.195 0.000 1.114 26 S HN 0.231 nan 8.310 nan 0.000 0.468 27 Y N 1.059 120.931 120.300 -0.714 0.000 2.373 27 Y HA 0.661 5.212 4.550 0.000 0.000 0.336 27 Y C -1.077 174.631 175.900 -0.320 0.000 0.979 27 Y CA -0.167 57.620 58.100 -0.522 0.000 1.080 27 Y CB 2.138 40.172 38.460 -0.710 0.000 1.190 27 Y HN 0.869 nan 8.280 nan 0.000 0.446 28 T N 6.484 120.575 114.554 -0.772 0.000 2.841 28 T HA 0.360 4.710 4.350 0.000 0.000 0.283 28 T C -1.504 172.807 174.700 -0.649 0.000 1.000 28 T CA -0.765 61.032 62.100 -0.505 0.000 0.977 28 T CB 1.441 70.138 68.868 -0.285 0.000 0.979 28 T HN 0.699 nan 8.240 nan 0.000 0.446 29 E N 1.628 121.610 120.200 -0.364 0.000 2.272 29 E HA 0.586 4.936 4.350 0.000 0.000 0.269 29 E C -1.431 175.113 176.600 -0.094 0.000 0.877 29 E CA -0.610 55.657 56.400 -0.221 0.000 0.755 29 E CB 1.729 31.402 29.700 -0.045 0.000 1.192 29 E HN 0.529 nan 8.360 nan 0.000 0.422 30 S N 3.364 119.023 115.700 -0.070 0.000 2.526 30 S HA 0.395 4.865 4.470 0.000 0.000 0.293 30 S C -0.136 174.453 174.600 -0.019 0.000 1.092 30 S CA -0.714 57.461 58.200 -0.041 0.000 0.980 30 S CB 0.962 64.135 63.200 -0.046 0.000 1.048 30 S HN 0.542 nan 8.310 nan 0.000 0.483 31 L N 2.699 123.916 121.223 -0.010 0.000 2.808 31 L HA 0.736 5.076 4.340 0.000 0.000 0.246 31 L C 0.685 177.552 176.870 -0.004 0.000 1.153 31 L CA -0.299 54.539 54.840 -0.003 0.000 0.956 31 L CB -0.392 41.668 42.059 0.002 0.000 1.270 31 L HN 0.562 nan 8.230 nan 0.000 0.528 32 A N 0.857 123.672 122.820 -0.008 0.000 2.462 32 A HA 0.558 4.878 4.320 0.000 0.000 0.243 32 A C 0.997 178.578 177.584 -0.005 0.000 1.076 32 A CA 0.222 52.255 52.037 -0.007 0.000 0.773 32 A CB -0.327 18.667 19.000 -0.010 0.000 1.010 32 A HN 0.453 nan 8.150 nan 0.000 0.493 33 G N 0.331 109.129 108.800 -0.003 0.000 2.272 33 G HA2 0.394 4.354 3.960 0.000 0.000 0.247 33 G HA3 0.394 4.354 3.960 0.000 0.000 0.247 33 G C 0.750 175.649 174.900 -0.001 0.000 1.272 33 G CA 0.446 45.545 45.100 -0.001 0.000 0.921 33 G HN 1.536 nan 8.290 nan 0.000 0.495 34 K N 0.718 121.119 120.400 0.002 0.000 3.547 34 K HA -0.146 4.175 4.320 0.000 0.000 0.309 34 K C 1.083 177.685 176.600 0.003 0.000 1.324 34 K CA 1.661 57.950 56.287 0.003 0.000 0.988 34 K CB -1.335 31.166 32.500 0.002 0.000 1.261 34 K HN 0.777 nan 8.250 nan 0.000 0.444 35 R N 0.302 120.802 120.500 -0.001 0.000 2.734 35 R HA 0.181 4.521 4.340 0.000 0.000 0.395 35 R C -0.940 175.356 176.300 -0.007 0.000 1.096 35 R CA -0.274 55.823 56.100 -0.004 0.000 1.071 35 R CB 0.731 31.025 30.300 -0.010 0.000 1.348 35 R HN 0.406 nan 8.270 nan 0.000 0.600 36 E N 2.542 122.741 120.200 -0.001 0.000 1.865 36 E HA 0.208 4.558 4.350 0.000 0.000 0.269 36 E C 0.579 177.178 176.600 -0.002 0.000 1.177 36 E CA 0.156 56.556 56.400 -0.002 0.000 0.932 36 E CB 0.414 30.117 29.700 0.004 0.000 1.066 36 E HN 0.294 nan 8.360 nan 0.000 0.405 37 M N -0.384 119.207 119.600 -0.015 0.000 2.880 37 M HA 0.848 5.328 4.480 0.000 0.000 0.269 37 M C -1.669 174.596 176.300 -0.057 0.000 1.248 37 M CA -1.210 54.079 55.300 -0.018 0.000 0.821 37 M CB 1.734 34.328 32.600 -0.010 0.000 1.650 37 M HN 0.191 nan 8.290 nan 0.000 0.479 38 A N 1.350 124.131 122.820 -0.067 0.000 2.401 38 A HA 0.936 5.256 4.320 0.000 0.000 0.310 38 A C -1.389 176.112 177.584 -0.138 0.000 1.075 38 A CA -0.785 51.149 52.037 -0.172 0.000 0.746 38 A CB 1.523 20.433 19.000 -0.149 0.000 1.277 38 A HN 0.819 nan 8.150 nan 0.000 0.425 39 I N 2.177 122.609 120.570 -0.231 0.000 2.545 39 I HA 0.507 4.677 4.170 0.000 0.000 0.292 39 I C -0.628 175.384 176.117 -0.176 0.000 1.040 39 I CA -0.569 60.648 61.300 -0.137 0.000 1.068 39 I CB 1.986 39.913 38.000 -0.122 0.000 1.251 39 I HN 0.716 nan 8.210 nan 0.000 0.424 40 I N 2.056 122.605 120.570 -0.035 0.000 2.740 40 I HA 0.831 5.001 4.170 0.000 0.000 0.303 40 I C -0.272 175.861 176.117 0.026 0.000 1.044 40 I CA -0.400 60.880 61.300 -0.034 0.000 1.064 40 I CB 2.338 40.349 38.000 0.019 0.000 1.249 40 I HN 0.584 nan 8.210 nan 0.000 0.433 41 T N 0.404 114.938 114.554 -0.034 0.000 2.916 41 T HA 0.710 5.060 4.350 0.000 0.000 0.292 41 T C -0.860 173.811 174.700 -0.048 0.000 1.064 41 T CA -0.533 61.604 62.100 0.060 0.000 1.011 41 T CB 1.730 70.660 68.868 0.102 0.000 1.152 41 T HN 0.450 nan 8.240 nan 0.000 0.510 42 F N 0.566 120.624 119.950 0.181 0.000 2.541 42 F HA 0.514 5.041 4.527 0.000 0.000 0.331 42 F C 1.788 177.572 175.800 -0.026 0.000 1.057 42 F CA -1.332 56.770 58.000 0.170 0.000 0.975 42 F CB 1.994 41.098 39.000 0.172 0.000 1.246 42 F HN 0.821 nan 8.300 nan 0.000 0.484 43 K N -0.371 120.063 120.400 0.058 0.000 2.362 43 K HA -0.155 4.165 4.320 0.000 0.000 0.200 43 K C 0.624 177.082 176.600 -0.238 0.000 1.046 43 K CA 1.765 57.806 56.287 -0.410 0.000 0.952 43 K CB -0.469 31.859 32.500 -0.286 0.000 0.753 43 K HN 0.622 nan 8.250 nan 0.000 0.466 44 N N 0.258 118.934 118.700 -0.039 0.000 2.461 44 N HA 0.054 4.794 4.740 0.000 0.000 0.188 44 N C 1.045 176.536 175.510 -0.031 0.000 1.134 44 N CA 0.674 53.706 53.050 -0.030 0.000 0.878 44 N CB 0.551 39.048 38.487 0.018 0.000 0.972 44 N HN 0.446 nan 8.380 nan 0.000 0.456 45 G N -1.606 107.173 108.800 -0.036 0.000 2.175 45 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 45 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 45 G C 0.229 175.105 174.900 -0.039 0.000 0.982 45 G CA -0.006 45.070 45.100 -0.040 0.000 0.641 45 G HN 0.801 nan 8.290 nan 0.000 0.527 46 A N 0.383 123.213 122.820 0.016 0.000 2.488 46 A HA 0.613 4.933 4.320 0.000 0.000 0.249 46 A C 0.589 178.024 177.584 -0.249 0.000 1.083 46 A CA 1.501 53.465 52.037 -0.121 0.000 0.768 46 A CB 0.313 19.349 19.000 0.059 0.000 1.017 46 A HN 0.810 nan 8.150 nan 0.000 0.496 47 T N 2.421 116.577 114.554 -0.664 0.000 2.841 47 T HA 0.685 5.035 4.350 0.000 0.000 0.283 47 T C -1.080 173.065 174.700 -0.925 0.000 1.000 47 T CA 0.048 61.830 62.100 -0.531 0.000 0.977 47 T CB 0.554 69.252 68.868 -0.284 0.000 0.979 47 T HN 0.387 nan 8.240 nan 0.000 0.446 48 F N 1.651 121.615 119.950 0.024 0.000 2.591 48 F HA 0.498 5.025 4.527 0.000 0.000 0.309 48 F C -0.043 175.772 175.800 0.025 0.000 1.098 48 F CA -1.114 56.907 58.000 0.034 0.000 0.937 48 F CB 2.063 41.107 39.000 0.073 0.000 1.250 48 F HN 0.481 nan 8.300 nan 0.000 0.447 49 Q N 0.579 120.516 119.800 0.229 0.000 2.348 49 Q HA 0.844 5.184 4.340 0.000 0.000 0.271 49 Q C -1.757 174.336 176.000 0.156 0.000 1.067 49 Q CA -1.165 54.721 55.803 0.137 0.000 0.839 49 Q CB 2.546 31.342 28.738 0.096 0.000 1.354 49 Q HN 0.426 nan 8.270 nan 0.000 0.447 50 V N 2.041 122.015 119.914 0.101 0.000 2.383 50 V HA 0.169 4.289 4.120 0.000 0.000 0.275 50 V C 0.089 176.232 176.094 0.083 0.000 1.036 50 V CA -0.512 61.846 62.300 0.096 0.000 0.889 50 V CB 0.870 32.730 31.823 0.062 0.000 0.985 50 V HN 0.775 nan 8.190 nan 0.000 0.459 51 E N 2.554 122.825 120.200 0.119 0.000 2.415 51 E HA 0.167 4.517 4.350 0.000 0.000 0.262 51 E C -0.396 176.260 176.600 0.093 0.000 1.038 51 E CA -0.379 56.099 56.400 0.130 0.000 0.921 51 E CB 1.235 31.070 29.700 0.226 0.000 0.950 51 E HN 0.483 nan 8.360 nan 0.000 0.438 52 V N 4.803 124.770 119.914 0.089 0.000 2.599 52 V HA -0.014 4.106 4.120 0.000 0.000 0.300 52 V C -2.029 174.147 176.094 0.136 0.000 1.034 52 V CA -1.033 61.310 62.300 0.072 0.000 1.115 52 V CB 0.089 31.942 31.823 0.051 0.000 0.934 52 V HN 0.609 nan 8.190 nan 0.000 0.485 53 P HA 0.243 nan 4.420 nan 0.000 0.260 53 P C 0.279 177.700 177.300 0.202 0.000 1.185 53 P CA 0.732 63.917 63.100 0.141 0.000 0.763 53 P CB 0.454 32.173 31.700 0.032 0.000 0.776 54 G N 0.745 109.743 108.800 0.329 0.000 2.870 54 G HA2 0.489 4.449 3.960 0.000 0.000 0.299 54 G HA3 0.489 4.449 3.960 0.000 0.000 0.299 54 G C 0.899 175.792 174.900 -0.012 0.000 1.324 54 G CA 0.117 45.259 45.100 0.071 0.000 0.808 54 G HN 0.296 nan 8.290 nan 0.000 0.535 55 S N -0.567 115.089 115.700 -0.074 0.000 2.481 55 S HA -0.044 4.426 4.470 0.000 0.000 0.231 55 S C 1.913 176.426 174.600 -0.145 0.000 0.996 55 S CA 1.785 59.939 58.200 -0.077 0.000 0.942 55 S CB -0.296 nan 63.200 nan 0.000 0.768 55 S HN 0.645 nan 8.310 nan 0.000 0.520 56 Q N 0.579 120.202 119.800 -0.295 0.000 2.488 56 Q HA -0.064 4.276 4.340 0.000 0.000 0.211 56 Q C -0.662 175.090 176.000 -0.413 0.000 0.967 56 Q CA 0.523 56.089 55.803 -0.395 0.000 0.926 56 Q CB -0.618 27.800 28.738 -0.534 0.000 0.992 56 Q HN 0.803 nan 8.270 nan 0.000 0.506 57 H N 1.088 120.114 119.070 -0.074 0.000 2.466 57 H HA 0.470 5.026 4.556 0.000 0.000 0.338 57 H C 0.174 175.491 175.328 -0.018 0.000 1.091 57 H CA -0.963 55.055 56.048 -0.049 0.000 1.207 57 H CB 1.466 31.206 29.762 -0.038 0.000 1.466 57 H HN 0.226 nan 8.280 nan 0.000 0.493 58 I N -0.894 119.750 120.570 0.124 0.000 2.970 58 I HA 0.163 4.333 4.170 0.000 0.000 0.310 58 I C 0.902 177.063 176.117 0.073 0.000 1.010 58 I CA -0.532 60.815 61.300 0.078 0.000 1.228 58 I CB 1.047 39.087 38.000 0.067 0.000 1.433 58 I HN 0.593 nan 8.210 nan 0.000 0.573 59 D N 1.478 121.909 120.400 0.051 0.000 2.104 59 D HA -0.188 4.452 4.640 0.000 0.000 0.194 59 D C 2.209 178.531 176.300 0.035 0.000 0.994 59 D CA 2.280 56.303 54.000 0.039 0.000 0.830 59 D CB 0.197 41.015 40.800 0.030 0.000 0.959 59 D HN 0.814 nan 8.370 nan 0.000 0.452 60 S N 0.122 115.846 115.700 0.040 0.000 2.465 60 S HA -0.174 4.297 4.470 0.000 0.000 0.241 60 S C 1.734 176.356 174.600 0.036 0.000 1.000 60 S CA 0.761 58.983 58.200 0.037 0.000 0.964 60 S CB -0.264 62.963 63.200 0.045 0.000 0.763 60 S HN 0.334 nan 8.310 nan 0.000 0.512 61 Q N 0.695 120.521 119.800 0.043 0.000 2.389 61 Q HA 0.126 4.466 4.340 0.000 0.000 0.204 61 Q C 1.958 177.940 176.000 -0.030 0.000 0.944 61 Q CA 0.570 56.388 55.803 0.024 0.000 0.908 61 Q CB -0.060 28.710 28.738 0.053 0.000 1.002 61 Q HN 0.623 nan 8.270 nan 0.000 0.493 62 K N 0.801 121.189 120.400 -0.020 0.000 2.057 62 K HA -0.144 4.176 4.320 0.000 0.000 0.207 62 K C 2.440 179.022 176.600 -0.029 0.000 1.049 62 K CA 1.653 57.917 56.287 -0.039 0.000 0.931 62 K CB -0.151 32.342 32.500 -0.011 0.000 0.714 62 K HN 0.053 nan 8.250 nan 0.000 0.440 63 K N 1.007 121.401 120.400 -0.010 0.000 2.148 63 K HA 0.031 4.352 4.320 0.000 0.000 0.204 63 K C 2.094 178.690 176.600 -0.006 0.000 1.050 63 K CA 1.471 57.755 56.287 -0.005 0.000 0.942 63 K CB -0.858 31.644 32.500 0.003 0.000 0.724 63 K HN 0.300 nan 8.250 nan 0.000 0.446 64 A N 0.612 123.428 122.820 -0.007 0.000 1.968 64 A HA 0.133 4.453 4.320 0.000 0.000 0.217 64 A C 2.380 179.956 177.584 -0.013 0.000 1.169 64 A CA 1.194 53.229 52.037 -0.003 0.000 0.638 64 A CB -0.233 18.772 19.000 0.008 0.000 0.812 64 A HN 0.468 nan 8.150 nan 0.000 0.446 65 I N -0.154 120.390 120.570 -0.043 0.000 2.226 65 I HA -0.230 3.940 4.170 0.000 0.000 0.245 65 I C 2.401 178.505 176.117 -0.022 0.000 1.100 65 I CA 1.259 62.524 61.300 -0.058 0.000 1.374 65 I CB -0.200 37.712 38.000 -0.146 0.000 1.057 65 I HN 0.277 nan 8.210 nan 0.000 0.413 66 E N 0.391 120.581 120.200 -0.017 0.000 2.072 66 E HA -0.222 4.128 4.350 0.000 0.000 0.191 66 E C 2.138 178.745 176.600 0.012 0.000 0.985 66 E CA 0.872 57.272 56.400 0.001 0.000 0.801 66 E CB -0.409 29.290 29.700 -0.000 0.000 0.750 66 E HN 0.416 nan 8.360 nan 0.000 0.452 67 R N 0.296 120.800 120.500 0.008 0.000 2.103 67 R HA -0.173 4.168 4.340 0.000 0.000 0.242 67 R C 2.307 178.619 176.300 0.019 0.000 1.142 67 R CA 1.899 58.006 56.100 0.012 0.000 0.960 67 R CB -0.203 30.102 30.300 0.008 0.000 0.858 67 R HN 0.073 nan 8.270 nan 0.000 0.439 68 M N 1.024 120.637 119.600 0.021 0.000 2.175 68 M HA -0.098 4.382 4.480 0.000 0.000 0.264 68 M C 1.612 177.947 176.300 0.057 0.000 1.063 68 M CA 1.783 57.102 55.300 0.033 0.000 1.119 68 M CB 0.044 32.662 32.600 0.030 0.000 1.377 68 M HN 0.019 nan 8.290 nan 0.000 0.415 69 K N -0.128 120.309 120.400 0.062 0.000 2.097 69 K HA -0.157 4.163 4.320 0.000 0.000 0.206 69 K C 1.552 178.214 176.600 0.103 0.000 1.049 69 K CA 1.487 57.837 56.287 0.106 0.000 0.933 69 K CB -0.354 32.201 32.500 0.092 0.000 0.717 69 K HN 0.383 nan 8.250 nan 0.000 0.442 70 D N 0.143 120.576 120.400 0.054 0.000 2.117 70 D HA -0.114 4.526 4.640 0.000 0.000 0.197 70 D C 1.863 178.172 176.300 0.015 0.000 0.987 70 D CA 1.305 55.320 54.000 0.024 0.000 0.829 70 D CB -0.403 40.405 40.800 0.013 0.000 0.961 70 D HN 0.102 nan 8.370 nan 0.000 0.460 71 T N 1.092 115.663 114.554 0.029 0.000 2.777 71 T HA -0.037 4.313 4.350 0.000 0.000 0.266 71 T C 2.181 176.905 174.700 0.040 0.000 1.040 71 T CA 0.524 62.640 62.100 0.026 0.000 1.141 71 T CB -0.199 68.685 68.868 0.028 0.000 0.868 71 T HN 0.115 nan 8.240 nan 0.000 0.444 72 L N 0.464 121.734 121.223 0.078 0.000 2.093 72 L HA -0.038 4.302 4.340 0.000 0.000 0.208 72 L C 2.820 179.718 176.870 0.046 0.000 1.085 72 L CA 1.247 56.160 54.840 0.123 0.000 0.755 72 L CB -0.529 41.660 42.059 0.217 0.000 0.904 72 L HN 0.165 nan 8.230 nan 0.000 0.435 73 R N 0.834 121.276 120.500 -0.096 0.000 2.073 73 R HA -0.190 4.150 4.340 0.000 0.000 0.234 73 R C 2.388 178.586 176.300 -0.170 0.000 1.134 73 R CA 1.700 57.560 56.100 -0.401 0.000 0.952 73 R CB -0.270 29.784 30.300 -0.410 0.000 0.850 73 R HN 0.325 nan 8.270 nan 0.000 0.433 74 I N 0.400 120.918 120.570 -0.086 0.000 2.394 74 I HA -0.147 4.023 4.170 0.000 0.000 0.251 74 I C 2.089 178.185 176.117 -0.036 0.000 1.136 74 I CA 1.388 62.653 61.300 -0.058 0.000 1.425 74 I CB -0.125 37.851 38.000 -0.040 0.000 1.079 74 I HN 0.306 nan 8.210 nan 0.000 0.425 75 A N 0.356 123.176 122.820 -0.001 0.000 1.902 75 A HA -0.310 4.011 4.320 0.000 0.000 0.217 75 A C 2.247 179.849 177.584 0.029 0.000 1.181 75 A CA 1.940 53.991 52.037 0.024 0.000 0.623 75 A CB -1.234 17.802 19.000 0.060 0.000 0.818 75 A HN 0.669 nan 8.150 nan 0.000 0.443 76 Y N 0.392 120.644 120.300 -0.080 0.000 2.145 76 Y HA -0.124 4.426 4.550 0.000 0.000 0.286 76 Y C 1.876 177.719 175.900 -0.094 0.000 1.145 76 Y CA 1.917 59.963 58.100 -0.090 0.000 1.148 76 Y CB -0.340 38.046 38.460 -0.123 0.000 0.981 76 Y HN 0.193 nan 8.280 nan 0.000 0.507 77 L N -0.338 120.753 121.223 -0.220 0.000 2.395 77 L HA -0.080 4.260 4.340 0.000 0.000 0.218 77 L C 1.966 178.699 176.870 -0.228 0.000 1.130 77 L CA 1.508 56.171 54.840 -0.295 0.000 0.826 77 L CB -0.538 41.438 42.059 -0.138 0.000 0.941 77 L HN 0.395 nan 8.230 nan 0.000 0.451 78 T N -4.868 109.592 114.554 -0.158 0.000 3.069 78 T HA 0.111 4.461 4.350 0.000 0.000 0.252 78 T C 0.566 175.203 174.700 -0.104 0.000 1.053 78 T CA -0.306 61.727 62.100 -0.110 0.000 0.964 78 T CB 0.064 68.893 68.868 -0.065 0.000 1.005 78 T HN 0.331 nan 8.240 nan 0.000 0.532 79 E N 0.451 120.564 120.200 -0.144 0.000 2.416 79 E HA -0.161 4.189 4.350 0.000 0.000 0.249 79 E C 0.140 176.725 176.600 -0.024 0.000 1.124 79 E CA 0.108 56.449 56.400 -0.099 0.000 0.732 79 E CB -2.077 27.565 29.700 -0.096 0.000 1.286 79 E HN 0.829 nan 8.360 nan 0.000 0.394 80 A N 1.557 124.374 122.820 -0.006 0.000 2.450 80 A HA 0.214 4.534 4.320 0.000 0.000 0.255 80 A C 0.474 178.096 177.584 0.064 0.000 1.096 80 A CA -0.017 52.034 52.037 0.023 0.000 0.778 80 A CB 0.510 19.523 19.000 0.022 0.000 1.031 80 A HN 0.240 nan 8.150 nan 0.000 0.494 81 K N 2.532 122.970 120.400 0.064 0.000 2.412 81 K HA 0.248 4.568 4.320 0.000 0.000 0.284 81 K C -0.066 176.595 176.600 0.102 0.000 1.046 81 K CA -0.107 56.236 56.287 0.093 0.000 0.999 81 K CB 0.294 32.833 32.500 0.064 0.000 0.941 81 K HN 0.668 nan 8.250 nan 0.000 0.474 82 V N 3.788 123.800 119.914 0.163 0.000 2.498 82 V HA 0.128 4.248 4.120 0.000 0.000 0.279 82 V C 0.859 176.983 176.094 0.051 0.000 1.048 82 V CA -0.019 62.357 62.300 0.126 0.000 0.967 82 V CB 1.543 33.489 31.823 0.205 0.000 0.988 82 V HN 1.063 nan 8.190 nan 0.000 0.473 83 E N 4.891 125.098 120.200 0.012 0.000 2.022 83 E HA 0.120 4.470 4.350 0.000 0.000 0.190 83 E C 0.216 176.785 176.600 -0.051 0.000 0.973 83 E CA 0.585 56.976 56.400 -0.015 0.000 0.816 83 E CB 0.366 30.059 29.700 -0.011 0.000 0.781 83 E HN 0.792 nan 8.360 nan 0.000 0.456 84 K N 0.188 120.552 120.400 -0.060 0.000 2.469 84 K HA 0.482 4.802 4.320 0.000 0.000 0.254 84 K C -1.201 175.328 176.600 -0.119 0.000 0.939 84 K CA -0.531 55.703 56.287 -0.087 0.000 0.812 84 K CB 2.404 34.864 32.500 -0.066 0.000 1.301 84 K HN 0.030 nan 8.250 nan 0.000 0.433 85 L N 1.384 122.503 121.223 -0.173 0.000 2.329 85 L HA 0.502 4.842 4.340 0.000 0.000 0.279 85 L C -0.614 176.155 176.870 -0.168 0.000 1.014 85 L CA -1.073 53.629 54.840 -0.231 0.000 0.814 85 L CB 1.818 43.584 42.059 -0.489 0.000 1.257 85 L HN 0.678 nan 8.230 nan 0.000 0.424 86 c N 4.938 123.424 118.600 -0.189 0.000 2.295 86 c HA 0.781 5.351 4.570 0.000 0.000 0.331 86 c C 0.074 173.988 174.090 -0.293 0.000 1.280 86 c CA -0.402 55.798 56.329 -0.215 0.000 1.746 86 c CB 0.143 42.502 42.510 -0.253 0.000 2.328 86 c HN 0.629 nan 8.230 nan 0.000 0.521 87 V N 4.396 124.162 119.914 -0.246 0.000 3.040 87 V HA 0.687 4.807 4.120 0.000 0.000 0.312 87 V C -0.836 175.087 176.094 -0.285 0.000 1.115 87 V CA -0.906 61.268 62.300 -0.209 0.000 0.998 87 V CB 1.658 33.517 31.823 0.061 0.000 1.042 87 V HN 0.929 nan 8.190 nan 0.000 0.433 88 W N 3.487 124.790 121.300 0.005 0.000 2.304 88 W HA 0.316 4.976 4.660 0.000 0.000 0.313 88 W C 0.526 177.004 176.519 -0.068 0.000 1.323 88 W CA 0.018 57.357 57.345 -0.009 0.000 1.223 88 W CB 1.074 30.548 29.460 0.024 0.000 1.237 88 W HN 1.020 nan 8.180 nan 0.000 0.535 89 N N 1.239 119.946 118.700 0.012 0.000 2.235 89 N HA -0.132 4.608 4.740 0.000 0.000 0.209 89 N C 0.284 175.824 175.510 0.051 0.000 1.122 89 N CA -0.014 52.863 53.050 -0.287 0.000 0.845 89 N CB -0.537 37.676 38.487 -0.456 0.000 1.004 89 N HN 0.268 nan 8.380 nan 0.000 0.499 90 N N 0.007 118.795 118.700 0.146 0.000 2.268 90 N HA 0.037 4.777 4.740 0.000 0.000 0.204 90 N C -0.477 175.116 175.510 0.137 0.000 1.124 90 N CA -0.006 53.123 53.050 0.132 0.000 0.838 90 N CB 0.357 38.907 38.487 0.105 0.000 0.994 90 N HN 0.013 nan 8.380 nan 0.000 0.489 91 K N -0.012 120.508 120.400 0.201 0.000 2.267 91 K HA 0.475 4.795 4.320 0.000 0.000 0.246 91 K C -0.754 175.980 176.600 0.223 0.000 0.954 91 K CA -0.396 55.998 56.287 0.180 0.000 0.824 91 K CB 1.819 34.432 32.500 0.187 0.000 1.167 91 K HN -0.079 nan 8.250 nan 0.000 0.431 92 T N 3.357 117.987 114.554 0.126 0.000 2.840 92 T HA 0.371 4.721 4.350 0.000 0.000 0.287 92 T C -2.197 172.521 174.700 0.031 0.000 0.991 92 T CA -1.278 60.862 62.100 0.067 0.000 0.964 92 T CB 1.548 70.436 68.868 0.033 0.000 0.954 92 T HN 0.380 nan 8.240 nan 0.000 0.438 93 P HA 0.221 nan 4.420 nan 0.000 0.274 93 P C -0.249 177.112 177.300 0.102 0.000 1.260 93 P CA -0.535 62.532 63.100 -0.054 0.000 0.793 93 P CB 0.418 32.047 31.700 -0.118 0.000 1.048 94 H N -1.014 118.092 119.070 0.059 0.000 2.897 94 H HA 0.302 4.858 4.556 0.000 0.000 0.347 94 H C 0.254 175.748 175.328 0.278 0.000 1.068 94 H CA -0.601 55.565 56.048 0.197 0.000 1.426 94 H CB 0.427 30.343 29.762 0.256 0.000 1.410 94 H HN 0.470 nan 8.280 nan 0.000 0.597 95 A N 4.468 127.545 122.820 0.428 0.000 2.276 95 A HA 0.320 4.640 4.320 0.000 0.000 0.316 95 A C 0.109 177.905 177.584 0.353 0.000 1.229 95 A CA -0.687 51.585 52.037 0.393 0.000 0.851 95 A CB 0.186 19.447 19.000 0.434 0.000 1.165 95 A HN 0.660 nan 8.150 nan 0.000 0.513 96 I N 2.310 123.023 120.570 0.238 0.000 2.618 96 I HA 0.120 4.290 4.170 0.000 0.000 0.284 96 I C 1.329 177.473 176.117 0.045 0.000 1.146 96 I CA 0.293 61.633 61.300 0.066 0.000 1.425 96 I CB 1.374 39.397 38.000 0.039 0.000 1.383 96 I HN 0.794 nan 8.210 nan 0.000 0.562 97 A N 5.326 127.980 122.820 -0.277 0.000 2.055 97 A HA 0.716 5.036 4.320 0.000 0.000 0.205 97 A C 0.752 178.173 177.584 -0.272 0.000 1.235 97 A CA 0.703 52.449 52.037 -0.484 0.000 0.822 97 A CB 0.315 18.548 19.000 -1.278 0.000 0.903 97 A HN 0.774 nan 8.150 nan 0.000 0.473 98 A N -1.018 121.662 122.820 -0.233 0.000 2.608 98 A HA 0.673 4.993 4.320 0.000 0.000 0.292 98 A C -1.373 176.136 177.584 -0.123 0.000 1.066 98 A CA -0.242 51.705 52.037 -0.151 0.000 0.676 98 A CB 0.618 19.523 19.000 -0.158 0.000 1.277 98 A HN 0.676 nan 8.150 nan 0.000 0.413 99 I N 0.921 121.444 120.570 -0.078 0.000 2.730 99 I HA 0.712 4.882 4.170 0.000 0.000 0.298 99 I C -0.323 175.769 176.117 -0.041 0.000 1.089 99 I CA -0.377 60.886 61.300 -0.060 0.000 1.041 99 I CB 2.290 40.274 38.000 -0.027 0.000 1.235 99 I HN 0.911 nan 8.210 nan 0.000 0.423 100 S N 7.172 122.850 115.700 -0.036 0.000 2.513 100 S HA 0.748 5.218 4.470 0.000 0.000 0.299 100 S C -0.868 173.729 174.600 -0.005 0.000 1.087 100 S CA -0.870 57.318 58.200 -0.021 0.000 1.012 100 S CB 1.887 65.070 63.200 -0.027 0.000 1.044 100 S HN 0.619 nan 8.310 nan 0.000 0.485 101 M N 2.237 121.839 119.600 0.004 0.000 2.326 101 M HA 0.767 5.247 4.480 0.000 0.000 0.306 101 M C -0.766 175.540 176.300 0.010 0.000 1.054 101 M CA -0.534 54.776 55.300 0.016 0.000 0.922 101 M CB 2.354 34.968 32.600 0.023 0.000 1.632 101 M HN 1.024 nan 8.290 nan 0.000 0.436 102 A N 2.817 125.645 122.820 0.013 0.000 2.566 102 A HA 0.793 5.113 4.320 0.000 0.000 0.297 102 A C -0.722 176.870 177.584 0.014 0.000 1.059 102 A CA -0.776 51.266 52.037 0.009 0.000 0.691 102 A CB 1.215 20.217 19.000 0.003 0.000 1.282 102 A HN 0.902 nan 8.150 nan 0.000 0.401 103 N N 0.000 118.707 118.700 0.011 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.058 53.050 0.013 0.000 0.885 103 N CB 0.000 38.494 38.487 0.012 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667