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 1pzj_1_F 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 0.004 0.000 1.109 1 T CA 0.000 62.104 62.100 0.006 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 P HA 0.346 nan 4.420 nan 0.000 0.269 2 P C 0.041 177.343 177.300 0.003 0.000 1.209 2 P CA -0.158 62.946 63.100 0.005 0.000 0.776 2 P CB 0.638 32.347 31.700 0.015 0.000 0.876 3 Q N 0.587 120.386 119.800 -0.001 0.000 2.356 3 Q HA 0.068 4.408 4.340 0.000 0.000 0.205 3 Q C -0.015 175.982 176.000 -0.005 0.000 0.901 3 Q CA 0.319 56.121 55.803 -0.003 0.000 0.938 3 Q CB 0.166 28.901 28.738 -0.004 0.000 1.081 3 Q HN 0.688 nan 8.270 nan 0.000 0.517 4 N N -1.827 116.869 118.700 -0.006 0.000 2.927 4 N HA 0.131 4.871 4.740 0.000 0.000 0.248 4 N C -0.099 175.402 175.510 -0.015 0.000 1.443 4 N CA -0.646 52.397 53.050 -0.011 0.000 0.870 4 N CB 0.246 38.725 38.487 -0.013 0.000 1.444 4 N HN -0.097 nan 8.380 nan 0.000 0.519 5 I N -0.423 120.133 120.570 -0.024 0.000 2.394 5 I HA -0.190 3.980 4.170 0.000 0.000 0.251 5 I C 1.005 177.099 176.117 -0.038 0.000 1.136 5 I CA 1.478 62.756 61.300 -0.037 0.000 1.425 5 I CB -0.085 37.884 38.000 -0.050 0.000 1.079 5 I HN 0.728 nan 8.210 nan 0.000 0.425 6 T N 0.581 115.116 114.554 -0.031 0.000 2.737 6 T HA -0.159 4.191 4.350 0.000 0.000 0.265 6 T C 1.431 176.119 174.700 -0.020 0.000 1.038 6 T CA 1.686 63.768 62.100 -0.029 0.000 1.144 6 T CB -0.285 68.568 68.868 -0.026 0.000 0.866 6 T HN 0.388 nan 8.240 nan 0.000 0.434 7 D N 0.929 121.320 120.400 -0.014 0.000 2.144 7 D HA 0.002 4.642 4.640 0.000 0.000 0.200 7 D C 2.048 178.350 176.300 0.004 0.000 0.978 7 D CA 0.434 54.429 54.000 -0.010 0.000 0.833 7 D CB -0.474 40.319 40.800 -0.010 0.000 0.961 7 D HN 0.246 nan 8.370 nan 0.000 0.470 8 L N 0.106 121.338 121.223 0.015 0.000 2.017 8 L HA -0.193 4.147 4.340 0.000 0.000 0.208 8 L C 2.459 179.396 176.870 0.111 0.000 1.073 8 L CA 1.320 56.197 54.840 0.062 0.000 0.745 8 L CB -0.243 41.840 42.059 0.040 0.000 0.894 8 L HN 0.101 nan 8.230 nan 0.000 0.432 9 c N -0.107 118.508 118.600 0.024 0.000 2.413 9 c HA -0.145 4.425 4.570 0.000 0.000 0.276 9 c C 2.959 177.082 174.090 0.055 0.000 1.248 9 c CA 0.900 57.224 56.329 -0.008 0.000 1.742 9 c CB -1.073 41.391 42.510 -0.077 0.000 2.017 9 c HN 0.686 nan 8.230 nan 0.000 0.481 10 A N -0.503 122.329 122.820 0.020 0.000 2.209 10 A HA -0.072 4.248 4.320 0.000 0.000 0.212 10 A C 1.886 179.442 177.584 -0.047 0.000 1.158 10 A CA 1.035 53.068 52.037 -0.008 0.000 0.742 10 A CB -0.545 18.443 19.000 -0.021 0.000 0.790 10 A HN 0.792 nan 8.150 nan 0.000 0.472 11 E N -1.590 118.580 120.200 -0.051 0.000 2.482 11 E HA -0.018 4.332 4.350 0.000 0.000 0.196 11 E C -0.775 175.533 176.600 -0.488 0.000 1.047 11 E CA 0.267 56.512 56.400 -0.259 0.000 0.869 11 E CB 0.021 29.525 29.700 -0.327 0.000 0.836 11 E HN 0.765 nan 8.360 nan 0.000 0.520 12 Y N -0.450 119.782 120.300 -0.114 0.000 2.468 12 Y HA 0.269 4.819 4.550 0.000 0.000 0.342 12 Y C 0.099 175.949 175.900 -0.083 0.000 1.021 12 Y CA -1.011 57.045 58.100 -0.072 0.000 1.079 12 Y CB 1.040 39.522 38.460 0.037 0.000 1.226 12 Y HN -0.085 nan 8.280 nan 0.000 0.460 13 H N 0.766 119.988 119.070 0.254 0.000 2.707 13 H HA 0.175 4.731 4.556 0.000 0.000 0.359 13 H C -0.119 175.366 175.328 0.262 0.000 1.113 13 H CA 0.371 56.535 56.048 0.193 0.000 1.422 13 H CB 0.210 30.059 29.762 0.146 0.000 1.443 13 H HN 0.702 nan 8.280 nan 0.000 0.591 14 N N -0.712 118.175 118.700 0.311 0.000 2.776 14 N HA -0.191 4.549 4.740 0.000 0.000 0.249 14 N C -0.899 174.741 175.510 0.216 0.000 1.111 14 N CA 0.672 53.874 53.050 0.254 0.000 0.711 14 N CB -0.938 37.724 38.487 0.290 0.000 1.065 14 N HN 0.738 nan 8.380 nan 0.000 0.556 15 T N -2.344 112.267 114.554 0.094 0.000 2.926 15 T HA 0.687 5.037 4.350 0.000 0.000 0.289 15 T C -0.485 174.194 174.700 -0.035 0.000 1.054 15 T CA -0.789 61.274 62.100 -0.061 0.000 1.015 15 T CB 2.783 71.530 68.868 -0.203 0.000 1.167 15 T HN 0.314 nan 8.240 nan 0.000 0.526 16 Q N 0.500 120.271 119.800 -0.048 0.000 2.534 16 Q HA 0.623 4.963 4.340 0.000 0.000 0.290 16 Q C -1.125 174.885 176.000 0.016 0.000 0.991 16 Q CA -1.334 54.463 55.803 -0.011 0.000 0.783 16 Q CB 1.647 30.388 28.738 0.006 0.000 1.470 16 Q HN 0.910 nan 8.270 nan 0.000 0.406 17 I N -0.488 120.079 120.570 -0.006 0.000 2.396 17 I HA 0.504 4.674 4.170 0.000 0.000 0.292 17 I C -1.022 175.106 176.117 0.019 0.000 0.999 17 I CA -0.769 60.536 61.300 0.009 0.000 1.310 17 I CB 0.602 38.582 38.000 -0.033 0.000 1.404 17 I HN 0.644 nan 8.210 nan 0.000 0.496 18 H N 2.945 121.978 119.070 -0.063 0.000 2.459 18 H HA 0.444 5.000 4.556 0.000 0.000 0.332 18 H C -0.536 174.726 175.328 -0.111 0.000 1.094 18 H CA -0.377 55.643 56.048 -0.046 0.000 1.224 18 H CB 1.781 31.533 29.762 -0.016 0.000 1.449 18 H HN 0.571 nan 8.280 nan 0.000 0.484 19 T N 5.424 119.973 114.554 -0.009 0.000 2.753 19 T HA 0.141 4.491 4.350 0.000 0.000 0.297 19 T C 0.839 175.493 174.700 -0.078 0.000 0.981 19 T CA -0.583 61.487 62.100 -0.050 0.000 0.956 19 T CB 0.614 69.457 68.868 -0.042 0.000 0.936 19 T HN 0.287 nan 8.240 nan 0.000 0.463 20 L N 2.193 123.327 121.223 -0.148 0.000 2.362 20 L HA 0.265 4.605 4.340 0.000 0.000 0.204 20 L C 1.112 177.923 176.870 -0.098 0.000 1.060 20 L CA 0.638 55.343 54.840 -0.225 0.000 0.827 20 L CB -1.031 40.677 42.059 -0.584 0.000 1.027 20 L HN 0.654 nan 8.230 nan 0.000 0.474 21 N N 2.243 120.909 118.700 -0.058 0.000 2.698 21 N HA -0.225 4.515 4.740 0.000 0.000 0.258 21 N C -0.349 175.186 175.510 0.042 0.000 0.978 21 N CA 1.037 54.086 53.050 -0.001 0.000 0.777 21 N CB -0.803 37.682 38.487 -0.002 0.000 0.907 21 N HN 0.452 nan 8.380 nan 0.000 0.543 22 D N -0.551 119.905 120.400 0.093 0.000 2.623 22 D HA 0.228 4.868 4.640 0.000 0.000 0.241 22 D C -0.670 175.821 176.300 0.318 0.000 1.241 22 D CA -0.698 53.417 54.000 0.192 0.000 0.788 22 D CB 1.130 42.073 40.800 0.239 0.000 1.413 22 D HN 0.198 nan 8.370 nan 0.000 0.429 23 K N 1.249 121.804 120.400 0.259 0.000 2.180 23 K HA 0.399 4.719 4.320 0.000 0.000 0.251 23 K C 0.136 176.891 176.600 0.258 0.000 1.014 23 K CA -0.488 55.933 56.287 0.224 0.000 0.913 23 K CB 0.728 33.289 32.500 0.102 0.000 1.008 23 K HN 0.377 nan 8.250 nan 0.000 0.490 24 I N 2.497 123.123 120.570 0.092 0.000 2.556 24 I HA -0.046 4.124 4.170 0.000 0.000 0.284 24 I C 0.856 177.036 176.117 0.105 0.000 1.114 24 I CA -0.164 61.036 61.300 -0.166 0.000 1.418 24 I CB 0.287 38.278 38.000 -0.016 0.000 1.394 24 I HN 0.698 nan 8.210 nan 0.000 0.552 25 F N 5.545 125.431 119.950 -0.106 0.000 2.270 25 F HA 0.010 4.537 4.527 0.000 0.000 0.295 25 F C 1.206 177.079 175.800 0.121 0.000 1.087 25 F CA 0.483 58.516 58.000 0.055 0.000 1.365 25 F CB 0.360 39.375 39.000 0.026 0.000 1.056 25 F HN 0.518 nan 8.300 nan 0.000 0.506 26 S N -1.351 114.361 115.700 0.021 0.000 2.556 26 S HA 0.424 4.894 4.470 0.000 0.000 0.271 26 S C -1.639 172.778 174.600 -0.305 0.000 1.135 26 S CA -0.598 57.469 58.200 -0.222 0.000 0.858 26 S CB 1.677 64.820 63.200 -0.096 0.000 1.114 26 S HN 0.228 nan 8.310 nan 0.000 0.468 27 Y N 1.087 120.974 120.300 -0.688 0.000 2.373 27 Y HA 0.647 5.197 4.550 0.000 0.000 0.336 27 Y C -0.985 174.716 175.900 -0.332 0.000 0.979 27 Y CA -0.119 57.669 58.100 -0.520 0.000 1.080 27 Y CB 2.140 40.172 38.460 -0.715 0.000 1.190 27 Y HN 0.890 nan 8.280 nan 0.000 0.446 28 T N 6.473 120.528 114.554 -0.832 0.000 2.861 28 T HA 0.460 4.810 4.350 0.000 0.000 0.287 28 T C -1.358 172.921 174.700 -0.702 0.000 1.003 28 T CA -0.861 60.902 62.100 -0.561 0.000 0.977 28 T CB 1.465 70.150 68.868 -0.306 0.000 0.996 28 T HN 0.723 nan 8.240 nan 0.000 0.448 29 E N 0.570 120.535 120.200 -0.392 0.000 2.383 29 E HA 0.723 5.073 4.350 0.000 0.000 0.275 29 E C -1.308 175.231 176.600 -0.102 0.000 0.918 29 E CA -0.956 55.306 56.400 -0.231 0.000 0.764 29 E CB 2.063 31.701 29.700 -0.104 0.000 1.252 29 E HN 0.419 nan 8.360 nan 0.000 0.449 30 S N 1.594 117.252 115.700 -0.069 0.000 2.536 30 S HA 0.397 4.867 4.470 0.000 0.000 0.287 30 S C -0.190 174.399 174.600 -0.020 0.000 1.101 30 S CA -0.817 57.358 58.200 -0.041 0.000 0.950 30 S CB 1.025 64.198 63.200 -0.045 0.000 1.056 30 S HN 0.652 nan 8.310 nan 0.000 0.481 31 L N 2.706 123.922 121.223 -0.012 0.000 2.693 31 L HA 0.728 5.068 4.340 0.000 0.000 0.235 31 L C 0.751 177.617 176.870 -0.006 0.000 1.127 31 L CA -0.206 54.632 54.840 -0.005 0.000 0.914 31 L CB -0.520 41.539 42.059 0.000 0.000 1.193 31 L HN 0.569 nan 8.230 nan 0.000 0.502 32 A N 0.919 123.734 122.820 -0.009 0.000 2.462 32 A HA 0.552 4.872 4.320 0.000 0.000 0.243 32 A C 0.979 178.560 177.584 -0.006 0.000 1.076 32 A CA 0.226 52.259 52.037 -0.008 0.000 0.773 32 A CB -0.361 18.633 19.000 -0.011 0.000 1.010 32 A HN 0.445 nan 8.150 nan 0.000 0.493 33 G N 1.049 109.846 108.800 -0.004 0.000 2.313 33 G HA2 0.394 4.354 3.960 0.000 0.000 0.250 33 G HA3 0.394 4.354 3.960 0.000 0.000 0.250 33 G C 0.518 175.417 174.900 -0.002 0.000 1.281 33 G CA 0.101 45.200 45.100 -0.002 0.000 0.917 33 G HN 0.919 nan 8.290 nan 0.000 0.501 34 K N 0.526 120.926 120.400 0.001 0.000 3.547 34 K HA -0.146 4.174 4.320 0.000 0.000 0.309 34 K C 0.752 177.353 176.600 0.002 0.000 1.324 34 K CA 1.144 57.432 56.287 0.002 0.000 0.988 34 K CB -0.894 31.606 32.500 0.001 0.000 1.261 34 K HN 0.607 nan 8.250 nan 0.000 0.444 35 R N 0.921 121.420 120.500 -0.002 0.000 2.734 35 R HA 0.124 4.464 4.340 0.000 0.000 0.395 35 R C -0.722 175.573 176.300 -0.008 0.000 1.096 35 R CA -0.239 55.858 56.100 -0.005 0.000 1.071 35 R CB 0.463 30.756 30.300 -0.011 0.000 1.348 35 R HN 0.149 nan 8.270 nan 0.000 0.600 36 E N 2.420 122.618 120.200 -0.002 0.000 1.791 36 E HA 0.149 4.499 4.350 0.000 0.000 0.263 36 E C 0.575 177.174 176.600 -0.002 0.000 1.213 36 E CA 0.168 56.567 56.400 -0.003 0.000 0.991 36 E CB 0.213 29.914 29.700 0.001 0.000 1.068 36 E HN 0.297 nan 8.360 nan 0.000 0.417 37 M N -0.669 118.923 119.600 -0.013 0.000 2.683 37 M HA 0.865 5.345 4.480 0.000 0.000 0.274 37 M C -1.497 174.773 176.300 -0.051 0.000 1.272 37 M CA -1.253 54.038 55.300 -0.015 0.000 0.833 37 M CB 1.918 34.512 32.600 -0.009 0.000 1.708 37 M HN 0.139 nan 8.290 nan 0.000 0.463 38 A N 1.421 124.207 122.820 -0.057 0.000 2.380 38 A HA 0.944 5.264 4.320 0.000 0.000 0.315 38 A C -1.264 176.241 177.584 -0.132 0.000 1.101 38 A CA -0.843 51.097 52.037 -0.162 0.000 0.771 38 A CB 1.412 20.340 19.000 -0.120 0.000 1.287 38 A HN 0.838 nan 8.150 nan 0.000 0.436 39 I N 2.053 122.483 120.570 -0.233 0.000 2.533 39 I HA 0.483 4.653 4.170 0.000 0.000 0.290 39 I C -0.605 175.412 176.117 -0.167 0.000 1.056 39 I CA -0.484 60.737 61.300 -0.132 0.000 1.057 39 I CB 1.926 39.856 38.000 -0.118 0.000 1.240 39 I HN 0.726 nan 8.210 nan 0.000 0.423 40 I N 2.192 122.750 120.570 -0.021 0.000 2.740 40 I HA 0.866 5.036 4.170 0.000 0.000 0.303 40 I C -0.297 175.831 176.117 0.018 0.000 1.044 40 I CA -0.379 60.911 61.300 -0.017 0.000 1.064 40 I CB 2.402 40.430 38.000 0.047 0.000 1.249 40 I HN 0.607 nan 8.210 nan 0.000 0.433 41 T N 0.419 114.938 114.554 -0.059 0.000 2.906 41 T HA 0.706 5.056 4.350 0.000 0.000 0.295 41 T C -0.951 173.657 174.700 -0.153 0.000 1.075 41 T CA -0.553 61.552 62.100 0.009 0.000 1.005 41 T CB 1.698 70.612 68.868 0.077 0.000 1.136 41 T HN 0.479 nan 8.240 nan 0.000 0.498 42 F N 0.617 120.673 119.950 0.175 0.000 2.575 42 F HA 0.514 5.041 4.527 0.000 0.000 0.330 42 F C 1.761 177.557 175.800 -0.007 0.000 1.056 42 F CA -1.333 56.772 58.000 0.176 0.000 0.964 42 F CB 2.164 41.273 39.000 0.182 0.000 1.258 42 F HN 0.830 nan 8.300 nan 0.000 0.484 43 K N -0.055 120.429 120.400 0.140 0.000 2.280 43 K HA -0.180 4.140 4.320 0.000 0.000 0.202 43 K C 0.894 177.423 176.600 -0.118 0.000 1.047 43 K CA 1.826 57.995 56.287 -0.197 0.000 0.942 43 K CB -0.418 32.048 32.500 -0.056 0.000 0.739 43 K HN 0.628 nan 8.250 nan 0.000 0.457 44 N N 0.640 119.357 118.700 0.028 0.000 2.571 44 N HA -0.023 4.717 4.740 0.000 0.000 0.189 44 N C 1.130 176.630 175.510 -0.017 0.000 1.154 44 N CA 1.066 54.121 53.050 0.009 0.000 0.907 44 N CB 0.211 38.723 38.487 0.043 0.000 0.977 44 N HN 0.533 nan 8.380 nan 0.000 0.449 45 G N -1.496 107.281 108.800 -0.039 0.000 2.195 45 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 45 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 45 G C 0.230 175.095 174.900 -0.059 0.000 0.984 45 G CA 0.150 45.211 45.100 -0.066 0.000 0.633 45 G HN 0.826 nan 8.290 nan 0.000 0.525 46 A N 0.409 123.226 122.820 -0.005 0.000 2.477 46 A HA 0.617 4.937 4.320 0.000 0.000 0.246 46 A C 0.584 178.022 177.584 -0.244 0.000 1.078 46 A CA 1.507 53.454 52.037 -0.150 0.000 0.770 46 A CB 0.321 19.320 19.000 -0.002 0.000 1.011 46 A HN 0.804 nan 8.150 nan 0.000 0.494 47 T N 2.292 116.499 114.554 -0.578 0.000 2.863 47 T HA 0.688 5.038 4.350 0.000 0.000 0.285 47 T C -1.015 173.211 174.700 -0.790 0.000 1.009 47 T CA 0.068 61.900 62.100 -0.447 0.000 0.989 47 T CB 0.562 69.282 68.868 -0.247 0.000 1.004 47 T HN 0.389 nan 8.240 nan 0.000 0.455 48 F N 1.441 121.419 119.950 0.045 0.000 2.599 48 F HA 0.525 5.052 4.527 0.000 0.000 0.311 48 F C -0.014 175.811 175.800 0.042 0.000 1.076 48 F CA -1.126 56.904 58.000 0.050 0.000 0.937 48 F CB 2.063 41.112 39.000 0.082 0.000 1.282 48 F HN 0.483 nan 8.300 nan 0.000 0.460 49 Q N 0.354 120.304 119.800 0.249 0.000 2.348 49 Q HA 0.825 5.165 4.340 0.000 0.000 0.271 49 Q C -1.857 174.241 176.000 0.163 0.000 1.067 49 Q CA -1.124 54.769 55.803 0.150 0.000 0.839 49 Q CB 2.506 31.308 28.738 0.107 0.000 1.354 49 Q HN 0.436 nan 8.270 nan 0.000 0.447 50 V N 2.324 122.304 119.914 0.110 0.000 2.348 50 V HA 0.165 4.285 4.120 0.000 0.000 0.270 50 V C 0.018 176.166 176.094 0.090 0.000 1.037 50 V CA -0.491 61.873 62.300 0.108 0.000 0.872 50 V CB 0.698 32.569 31.823 0.080 0.000 1.002 50 V HN 0.780 nan 8.190 nan 0.000 0.464 51 E N 2.656 122.932 120.200 0.125 0.000 2.415 51 E HA 0.135 4.486 4.350 0.000 0.000 0.262 51 E C -0.278 176.376 176.600 0.091 0.000 1.038 51 E CA -0.340 56.132 56.400 0.121 0.000 0.921 51 E CB 1.078 30.886 29.700 0.180 0.000 0.950 51 E HN 0.478 nan 8.360 nan 0.000 0.438 52 V N 4.586 124.546 119.914 0.076 0.000 2.694 52 V HA -0.017 4.103 4.120 0.000 0.000 0.306 52 V C -1.990 174.168 176.094 0.106 0.000 1.054 52 V CA -0.998 61.336 62.300 0.058 0.000 1.161 52 V CB 0.016 31.863 31.823 0.041 0.000 0.916 52 V HN 0.612 nan 8.190 nan 0.000 0.490 53 P HA 0.338 nan 4.420 nan 0.000 0.267 53 P C 0.206 177.620 177.300 0.189 0.000 1.205 53 P CA 0.545 63.700 63.100 0.092 0.000 0.765 53 P CB 0.666 32.355 31.700 -0.018 0.000 0.828 54 G N 0.467 109.480 108.800 0.355 0.000 2.827 54 G HA2 0.283 4.243 3.960 0.000 0.000 0.296 54 G HA3 0.283 4.243 3.960 0.000 0.000 0.296 54 G C 0.548 175.470 174.900 0.038 0.000 1.362 54 G CA -0.377 44.787 45.100 0.106 0.000 0.809 54 G HN 0.207 nan 8.290 nan 0.000 0.522 55 S N 0.168 115.849 115.700 -0.033 0.000 2.474 55 S HA -0.102 4.368 4.470 0.000 0.000 0.235 55 S C 2.361 176.900 174.600 -0.102 0.000 0.997 55 S CA 1.505 59.679 58.200 -0.044 0.000 0.949 55 S CB -0.071 63.106 63.200 -0.039 0.000 0.766 55 S HN 0.646 nan 8.310 nan 0.000 0.517 56 Q N 0.936 120.601 119.800 -0.226 0.000 2.369 56 Q HA -0.067 4.273 4.340 0.000 0.000 0.206 56 Q C -0.263 175.535 176.000 -0.336 0.000 0.963 56 Q CA 1.000 56.610 55.803 -0.322 0.000 0.894 56 Q CB -0.451 28.010 28.738 -0.462 0.000 0.965 56 Q HN 0.535 nan 8.270 nan 0.000 0.475 57 H N 1.788 120.811 119.070 -0.078 0.000 2.502 57 H HA 0.356 4.913 4.556 0.000 0.000 0.327 57 H C 0.559 175.875 175.328 -0.020 0.000 1.099 57 H CA -0.720 55.295 56.048 -0.055 0.000 1.323 57 H CB 1.152 30.888 29.762 -0.044 0.000 1.450 57 H HN 0.272 nan 8.280 nan 0.000 0.502 58 I N -1.277 119.369 120.570 0.127 0.000 2.886 58 I HA 0.119 4.289 4.170 0.000 0.000 0.299 58 I C 1.260 177.424 176.117 0.078 0.000 1.044 58 I CA -0.537 60.814 61.300 0.085 0.000 1.310 58 I CB 0.860 38.906 38.000 0.075 0.000 1.441 58 I HN 0.438 nan 8.210 nan 0.000 0.578 59 D N 1.840 122.273 120.400 0.054 0.000 2.123 59 D HA -0.236 4.404 4.640 0.000 0.000 0.196 59 D C 2.059 178.380 176.300 0.035 0.000 0.992 59 D CA 2.208 56.231 54.000 0.040 0.000 0.833 59 D CB 0.148 40.966 40.800 0.030 0.000 0.954 59 D HN 0.777 nan 8.370 nan 0.000 0.455 60 S N -0.707 115.019 115.700 0.042 0.000 2.440 60 S HA -0.226 4.244 4.470 0.000 0.000 0.238 60 S C 1.858 176.480 174.600 0.037 0.000 1.010 60 S CA 0.816 59.039 58.200 0.039 0.000 0.972 60 S CB -0.493 62.736 63.200 0.048 0.000 0.774 60 S HN 0.424 nan 8.310 nan 0.000 0.501 61 Q N 0.521 120.347 119.800 0.043 0.000 2.311 61 Q HA 0.063 4.403 4.340 0.000 0.000 0.203 61 Q C 1.794 177.769 176.000 -0.040 0.000 0.954 61 Q CA 0.564 56.379 55.803 0.021 0.000 0.885 61 Q CB -0.031 28.739 28.738 0.053 0.000 0.963 61 Q HN 0.399 nan 8.270 nan 0.000 0.471 62 K N 1.356 121.736 120.400 -0.033 0.000 2.026 62 K HA -0.129 4.191 4.320 0.000 0.000 0.208 62 K C 1.776 178.353 176.600 -0.039 0.000 1.048 62 K CA 1.276 57.529 56.287 -0.055 0.000 0.929 62 K CB -0.218 32.267 32.500 -0.025 0.000 0.713 62 K HN 0.151 nan 8.250 nan 0.000 0.439 63 K N 0.460 120.851 120.400 -0.015 0.000 2.147 63 K HA -0.039 4.281 4.320 0.000 0.000 0.205 63 K C 2.110 178.705 176.600 -0.008 0.000 1.049 63 K CA 1.111 57.393 56.287 -0.008 0.000 0.936 63 K CB -0.087 32.414 32.500 0.002 0.000 0.722 63 K HN 0.143 nan 8.250 nan 0.000 0.446 64 A N 1.090 123.905 122.820 -0.007 0.000 1.968 64 A HA -0.083 4.237 4.320 0.000 0.000 0.217 64 A C 2.012 179.591 177.584 -0.009 0.000 1.169 64 A CA 0.959 52.996 52.037 -0.000 0.000 0.638 64 A CB -0.383 18.625 19.000 0.014 0.000 0.812 64 A HN 0.149 nan 8.150 nan 0.000 0.446 65 I N -0.162 120.384 120.570 -0.040 0.000 2.179 65 I HA -0.224 3.946 4.170 0.000 0.000 0.242 65 I C 2.411 178.518 176.117 -0.017 0.000 1.088 65 I CA 1.247 62.517 61.300 -0.051 0.000 1.357 65 I CB -0.280 37.634 38.000 -0.143 0.000 1.051 65 I HN 0.264 nan 8.210 nan 0.000 0.409 66 E N 0.563 120.753 120.200 -0.017 0.000 2.077 66 E HA -0.259 4.091 4.350 0.000 0.000 0.193 66 E C 2.136 178.743 176.600 0.012 0.000 0.989 66 E CA 1.070 57.470 56.400 0.001 0.000 0.800 66 E CB -0.496 29.203 29.700 -0.002 0.000 0.746 66 E HN 0.435 nan 8.360 nan 0.000 0.452 67 R N 0.264 120.768 120.500 0.008 0.000 2.091 67 R HA -0.173 4.167 4.340 0.000 0.000 0.238 67 R C 2.346 178.658 176.300 0.019 0.000 1.136 67 R CA 1.899 58.005 56.100 0.011 0.000 0.959 67 R CB -0.234 30.071 30.300 0.008 0.000 0.856 67 R HN 0.089 nan 8.270 nan 0.000 0.437 68 M N 1.200 120.814 119.600 0.024 0.000 2.117 68 M HA -0.141 4.340 4.480 0.000 0.000 0.262 68 M C 1.679 178.017 176.300 0.063 0.000 1.065 68 M CA 1.857 57.180 55.300 0.038 0.000 1.114 68 M CB -0.022 32.602 32.600 0.040 0.000 1.361 68 M HN 0.031 nan 8.290 nan 0.000 0.408 69 K N -0.186 120.257 120.400 0.071 0.000 2.097 69 K HA -0.157 4.163 4.320 0.000 0.000 0.206 69 K C 1.623 178.276 176.600 0.089 0.000 1.049 69 K CA 1.509 57.869 56.287 0.121 0.000 0.933 69 K CB -0.371 32.198 32.500 0.115 0.000 0.717 69 K HN 0.387 nan 8.250 nan 0.000 0.442 70 D N 0.185 120.610 120.400 0.041 0.000 2.097 70 D HA -0.124 4.516 4.640 0.000 0.000 0.195 70 D C 1.877 178.168 176.300 -0.015 0.000 0.989 70 D CA 1.371 55.373 54.000 0.003 0.000 0.827 70 D CB -0.457 40.345 40.800 0.002 0.000 0.966 70 D HN 0.123 nan 8.370 nan 0.000 0.456 71 T N 1.162 115.720 114.554 0.007 0.000 2.746 71 T HA -0.063 4.287 4.350 0.000 0.000 0.267 71 T C 2.211 176.916 174.700 0.008 0.000 1.039 71 T CA 0.573 62.676 62.100 0.006 0.000 1.142 71 T CB -0.258 68.621 68.868 0.019 0.000 0.866 71 T HN 0.119 nan 8.240 nan 0.000 0.444 72 L N 0.449 121.697 121.223 0.042 0.000 2.093 72 L HA -0.047 4.293 4.340 0.000 0.000 0.208 72 L C 2.854 179.673 176.870 -0.086 0.000 1.085 72 L CA 1.244 56.132 54.840 0.079 0.000 0.755 72 L CB -0.509 41.686 42.059 0.226 0.000 0.904 72 L HN 0.178 nan 8.230 nan 0.000 0.435 73 R N 0.517 120.828 120.500 -0.315 0.000 2.070 73 R HA -0.218 4.122 4.340 0.000 0.000 0.233 73 R C 2.310 178.458 176.300 -0.253 0.000 1.137 73 R CA 1.859 57.562 56.100 -0.662 0.000 0.945 73 R CB -0.286 29.669 30.300 -0.576 0.000 0.845 73 R HN 0.193 nan 8.270 nan 0.000 0.430 74 I N 0.973 121.460 120.570 -0.138 0.000 2.439 74 I HA -0.079 4.091 4.170 0.000 0.000 0.251 74 I C 2.065 178.148 176.117 -0.056 0.000 1.139 74 I CA 1.357 62.608 61.300 -0.081 0.000 1.438 74 I CB -0.236 37.730 38.000 -0.057 0.000 1.085 74 I HN 0.303 nan 8.210 nan 0.000 0.427 75 A N -0.246 122.557 122.820 -0.028 0.000 1.902 75 A HA -0.301 4.019 4.320 0.000 0.000 0.217 75 A C 2.383 179.965 177.584 -0.005 0.000 1.181 75 A CA 2.046 54.083 52.037 0.001 0.000 0.623 75 A CB -1.361 17.666 19.000 0.043 0.000 0.818 75 A HN 0.606 nan 8.150 nan 0.000 0.443 76 Y N 0.554 120.795 120.300 -0.099 0.000 2.145 76 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 76 Y C 1.923 177.765 175.900 -0.096 0.000 1.145 76 Y CA 1.989 60.030 58.100 -0.098 0.000 1.148 76 Y CB -0.375 38.007 38.460 -0.129 0.000 0.981 76 Y HN 0.203 nan 8.280 nan 0.000 0.507 77 L N -0.320 120.768 121.223 -0.225 0.000 2.141 77 L HA -0.156 4.184 4.340 0.000 0.000 0.209 77 L C 2.273 179.003 176.870 -0.233 0.000 1.094 77 L CA 1.787 56.471 54.840 -0.260 0.000 0.763 77 L CB -0.821 41.181 42.059 -0.095 0.000 0.908 77 L HN 0.409 nan 8.230 nan 0.000 0.437 78 T N -4.491 109.963 114.554 -0.165 0.000 3.107 78 T HA 0.060 4.410 4.350 0.000 0.000 0.249 78 T C 0.640 175.269 174.700 -0.119 0.000 1.096 78 T CA -0.137 61.892 62.100 -0.118 0.000 1.012 78 T CB -0.054 68.772 68.868 -0.070 0.000 0.977 78 T HN 0.384 nan 8.240 nan 0.000 0.527 79 E N 0.345 120.443 120.200 -0.169 0.000 2.476 79 E HA -0.172 4.178 4.350 0.000 0.000 0.251 79 E C 0.218 176.792 176.600 -0.043 0.000 1.130 79 E CA 0.043 56.368 56.400 -0.125 0.000 0.736 79 E CB -2.120 27.511 29.700 -0.115 0.000 1.298 79 E HN 0.841 nan 8.360 nan 0.000 0.400 80 A N 1.508 124.312 122.820 -0.026 0.000 2.488 80 A HA 0.162 4.482 4.320 0.000 0.000 0.249 80 A C 0.495 178.110 177.584 0.052 0.000 1.083 80 A CA 0.160 52.203 52.037 0.010 0.000 0.768 80 A CB 0.454 19.460 19.000 0.010 0.000 1.017 80 A HN 0.237 nan 8.150 nan 0.000 0.496 81 K N 2.750 123.182 120.400 0.054 0.000 2.412 81 K HA 0.305 4.625 4.320 0.000 0.000 0.284 81 K C -0.701 175.954 176.600 0.091 0.000 1.046 81 K CA -0.196 56.140 56.287 0.083 0.000 0.999 81 K CB 0.252 32.785 32.500 0.055 0.000 0.941 81 K HN 0.439 nan 8.250 nan 0.000 0.474 82 V N 5.180 125.184 119.914 0.149 0.000 2.461 82 V HA 0.010 4.130 4.120 0.000 0.000 0.275 82 V C 1.352 177.469 176.094 0.038 0.000 1.047 82 V CA -0.100 62.273 62.300 0.122 0.000 0.955 82 V CB 1.144 33.119 31.823 0.253 0.000 0.988 82 V HN 0.961 nan 8.190 nan 0.000 0.471 83 E N 4.678 124.881 120.200 0.006 0.000 2.011 83 E HA 0.043 4.393 4.350 0.000 0.000 0.191 83 E C 0.333 176.899 176.600 -0.058 0.000 0.980 83 E CA 0.773 57.161 56.400 -0.021 0.000 0.814 83 E CB 0.391 30.082 29.700 -0.015 0.000 0.775 83 E HN 0.648 nan 8.360 nan 0.000 0.454 84 K N 0.038 120.400 120.400 -0.063 0.000 2.435 84 K HA 0.509 4.829 4.320 0.000 0.000 0.251 84 K C -1.153 175.373 176.600 -0.123 0.000 0.954 84 K CA -0.592 55.641 56.287 -0.090 0.000 0.820 84 K CB 2.289 34.750 32.500 -0.065 0.000 1.292 84 K HN 0.047 nan 8.250 nan 0.000 0.436 85 L N 1.217 122.334 121.223 -0.178 0.000 2.365 85 L HA 0.460 4.800 4.340 0.000 0.000 0.273 85 L C -0.710 176.052 176.870 -0.180 0.000 1.000 85 L CA -1.048 53.647 54.840 -0.241 0.000 0.819 85 L CB 1.915 43.672 42.059 -0.503 0.000 1.284 85 L HN 0.677 nan 8.230 nan 0.000 0.418 86 c N 5.009 123.494 118.600 -0.193 0.000 2.347 86 c HA 0.750 5.320 4.570 0.000 0.000 0.353 86 c C 0.169 174.078 174.090 -0.302 0.000 1.273 86 c CA -0.399 55.798 56.329 -0.219 0.000 1.861 86 c CB -0.029 42.324 42.510 -0.263 0.000 2.420 86 c HN 0.616 nan 8.230 nan 0.000 0.542 87 V N 4.524 124.288 119.914 -0.249 0.000 3.040 87 V HA 0.684 4.804 4.120 0.000 0.000 0.312 87 V C -0.838 175.096 176.094 -0.267 0.000 1.115 87 V CA -0.929 61.245 62.300 -0.210 0.000 0.998 87 V CB 1.671 33.502 31.823 0.014 0.000 1.042 87 V HN 0.919 nan 8.190 nan 0.000 0.433 88 W N 3.682 124.969 121.300 -0.021 0.000 2.345 88 W HA 0.327 4.987 4.660 -0.000 0.000 0.308 88 W C 0.490 176.930 176.519 -0.132 0.000 1.273 88 W CA -0.138 57.182 57.345 -0.042 0.000 1.243 88 W CB 1.141 30.594 29.460 -0.011 0.000 1.260 88 W HN 0.991 nan 8.180 nan 0.000 0.509 89 N N 1.783 120.445 118.700 -0.063 0.000 2.295 89 N HA -0.128 4.612 4.740 0.000 0.000 0.221 89 N C 0.214 175.681 175.510 -0.071 0.000 1.129 89 N CA -0.068 52.733 53.050 -0.415 0.000 0.836 89 N CB -0.644 37.478 38.487 -0.608 0.000 1.040 89 N HN 0.280 nan 8.380 nan 0.000 0.494 90 N N 0.068 118.811 118.700 0.072 0.000 2.251 90 N HA 0.066 4.806 4.740 0.000 0.000 0.217 90 N C -0.535 175.026 175.510 0.084 0.000 1.124 90 N CA -0.048 53.051 53.050 0.081 0.000 0.843 90 N CB 0.405 38.938 38.487 0.077 0.000 1.024 90 N HN -0.010 nan 8.380 nan 0.000 0.501 91 K N -0.356 120.121 120.400 0.127 0.000 2.482 91 K HA 0.483 4.803 4.320 0.000 0.000 0.257 91 K C -1.007 175.715 176.600 0.204 0.000 0.969 91 K CA -0.404 55.963 56.287 0.133 0.000 0.842 91 K CB 1.977 34.555 32.500 0.131 0.000 1.359 91 K HN -0.082 nan 8.250 nan 0.000 0.441 92 T N 2.835 117.474 114.554 0.142 0.000 2.881 92 T HA 0.409 4.759 4.350 0.000 0.000 0.291 92 T C -2.422 172.320 174.700 0.069 0.000 0.990 92 T CA -1.267 60.904 62.100 0.119 0.000 0.976 92 T CB 1.652 70.564 68.868 0.074 0.000 0.970 92 T HN 0.281 nan 8.240 nan 0.000 0.438 93 P HA 0.119 nan 4.420 nan 0.000 0.270 93 P C -0.002 177.419 177.300 0.202 0.000 1.227 93 P CA -0.311 62.811 63.100 0.037 0.000 0.788 93 P CB 0.252 31.940 31.700 -0.020 0.000 0.926 94 H N -0.489 118.639 119.070 0.097 0.000 3.038 94 H HA 0.206 4.762 4.556 0.000 0.000 0.338 94 H C 0.262 175.758 175.328 0.279 0.000 1.041 94 H CA -0.515 55.663 56.048 0.218 0.000 1.394 94 H CB 0.410 30.339 29.762 0.279 0.000 1.357 94 H HN 0.450 nan 8.280 nan 0.000 0.600 95 A N 4.878 127.932 122.820 0.389 0.000 2.276 95 A HA 0.318 4.638 4.320 0.000 0.000 0.316 95 A C 0.182 177.978 177.584 0.354 0.000 1.229 95 A CA -0.683 51.575 52.037 0.368 0.000 0.851 95 A CB 0.229 19.457 19.000 0.381 0.000 1.165 95 A HN 0.657 nan 8.150 nan 0.000 0.513 96 I N 2.553 123.268 120.570 0.242 0.000 2.533 96 I HA 0.124 4.294 4.170 0.000 0.000 0.284 96 I C 1.330 177.497 176.117 0.083 0.000 1.109 96 I CA 0.181 61.528 61.300 0.078 0.000 1.412 96 I CB 1.365 39.395 38.000 0.049 0.000 1.396 96 I HN 0.800 nan 8.210 nan 0.000 0.543 97 A N 5.491 128.158 122.820 -0.254 0.000 1.993 97 A HA 0.690 5.010 4.320 0.000 0.000 0.207 97 A C 0.826 178.248 177.584 -0.270 0.000 1.224 97 A CA 0.748 52.495 52.037 -0.484 0.000 0.749 97 A CB 0.279 18.435 19.000 -1.407 0.000 0.884 97 A HN 0.762 nan 8.150 nan 0.000 0.467 98 A N -1.120 121.559 122.820 -0.235 0.000 2.612 98 A HA 0.682 5.002 4.320 0.000 0.000 0.293 98 A C -1.368 176.143 177.584 -0.121 0.000 1.075 98 A CA -0.254 51.694 52.037 -0.148 0.000 0.680 98 A CB 0.676 19.583 19.000 -0.155 0.000 1.279 98 A HN 0.683 nan 8.150 nan 0.000 0.411 99 I N 0.993 121.518 120.570 -0.075 0.000 2.647 99 I HA 0.675 4.845 4.170 0.000 0.000 0.295 99 I C -0.273 175.821 176.117 -0.039 0.000 1.078 99 I CA -0.302 60.964 61.300 -0.057 0.000 1.048 99 I CB 2.238 40.226 38.000 -0.020 0.000 1.239 99 I HN 0.887 nan 8.210 nan 0.000 0.421 100 S N 7.231 122.909 115.700 -0.037 0.000 2.503 100 S HA 0.755 5.225 4.470 0.000 0.000 0.301 100 S C -0.804 173.793 174.600 -0.006 0.000 1.087 100 S CA -0.869 57.318 58.200 -0.022 0.000 1.042 100 S CB 1.924 65.107 63.200 -0.028 0.000 1.043 100 S HN 0.630 nan 8.310 nan 0.000 0.489 101 M N 2.170 121.771 119.600 0.002 0.000 2.326 101 M HA 0.749 5.229 4.480 0.000 0.000 0.306 101 M C -0.686 175.618 176.300 0.007 0.000 1.054 101 M CA -0.507 54.800 55.300 0.012 0.000 0.922 101 M CB 2.321 34.932 32.600 0.019 0.000 1.632 101 M HN 1.022 nan 8.290 nan 0.000 0.436 102 A N 3.177 126.003 122.820 0.009 0.000 2.594 102 A HA 0.845 5.165 4.320 0.000 0.000 0.295 102 A C -0.776 176.814 177.584 0.009 0.000 1.071 102 A CA -0.688 51.352 52.037 0.005 0.000 0.685 102 A CB 1.222 20.222 19.000 0.001 0.000 1.285 102 A HN 1.041 nan 8.150 nan 0.000 0.405 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 0.000 0.885 103 N CB 0.000 38.492 38.487 0.008 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667