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 1eef_1_H DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.310 nan 4.420 nan 0.000 0.269 2 P C -0.272 177.035 177.300 0.012 0.000 1.215 2 P CA 0.042 63.151 63.100 0.015 0.000 0.780 2 P CB 0.705 32.422 31.700 0.027 0.000 0.898 3 Q N -0.441 119.362 119.800 0.006 0.000 2.281 3 Q HA 0.115 4.455 4.340 -0.001 0.000 0.215 3 Q C 0.462 176.461 176.000 -0.001 0.000 0.867 3 Q CA 0.360 56.165 55.803 0.002 0.000 0.940 3 Q CB 0.683 29.421 28.738 0.000 0.000 1.111 3 Q HN 0.731 nan 8.270 nan 0.000 0.513 4 T N -3.661 110.891 114.554 -0.002 0.000 2.864 4 T HA 0.376 4.726 4.350 -0.001 0.000 0.299 4 T C 0.574 175.269 174.700 -0.010 0.000 1.166 4 T CA -0.808 61.288 62.100 -0.008 0.000 1.007 4 T CB 1.219 70.080 68.868 -0.012 0.000 1.219 4 T HN 0.052 nan 8.240 nan 0.000 0.506 5 I N 0.759 121.317 120.570 -0.020 0.000 2.361 5 I HA -0.139 4.031 4.170 -0.001 0.000 0.251 5 I C 2.145 178.243 176.117 -0.031 0.000 1.133 5 I CA 1.648 62.929 61.300 -0.031 0.000 1.413 5 I CB -0.188 37.782 38.000 -0.049 0.000 1.073 5 I HN 0.872 nan 8.210 nan 0.000 0.424 6 T N 0.476 115.012 114.554 -0.029 0.000 2.777 6 T HA -0.173 4.176 4.350 -0.001 0.000 0.266 6 T C 1.619 176.312 174.700 -0.012 0.000 1.040 6 T CA 1.596 63.679 62.100 -0.028 0.000 1.141 6 T CB -0.239 68.610 68.868 -0.031 0.000 0.868 6 T HN 0.465 nan 8.240 nan 0.000 0.444 7 E N 0.840 121.037 120.200 -0.005 0.000 2.038 7 E HA -0.107 4.242 4.350 -0.001 0.000 0.195 7 E C 2.207 178.821 176.600 0.023 0.000 1.000 7 E CA 0.956 57.358 56.400 0.003 0.000 0.803 7 E CB -0.342 29.360 29.700 0.002 0.000 0.750 7 E HN 0.326 nan 8.360 nan 0.000 0.448 8 L N 0.680 121.925 121.223 0.037 0.000 1.990 8 L HA -0.252 4.087 4.340 -0.001 0.000 0.213 8 L C 2.612 179.583 176.870 0.168 0.000 1.072 8 L CA 1.534 56.431 54.840 0.096 0.000 0.755 8 L CB -0.349 41.755 42.059 0.074 0.000 0.889 8 L HN 0.326 nan 8.230 nan 0.000 0.432 9 c N -0.531 118.114 118.600 0.075 0.000 2.403 9 c HA -0.177 4.392 4.570 -0.001 0.000 0.277 9 c C 3.005 177.166 174.090 0.118 0.000 1.248 9 c CA 1.543 57.905 56.329 0.056 0.000 1.762 9 c CB -0.921 41.557 42.510 -0.052 0.000 2.014 9 c HN 0.673 nan 8.230 nan 0.000 0.486 10 S N 0.102 115.839 115.700 0.061 0.000 2.507 10 S HA -0.100 4.369 4.470 -0.001 0.000 0.235 10 S C 1.386 175.995 174.600 0.014 0.000 0.988 10 S CA 0.847 59.066 58.200 0.033 0.000 0.944 10 S CB -0.403 62.799 63.200 0.004 0.000 0.762 10 S HN 0.735 nan 8.310 nan 0.000 0.526 11 E N -0.323 119.874 120.200 -0.004 0.000 2.511 11 E HA 0.023 4.373 4.350 -0.001 0.000 0.196 11 E C -0.649 175.679 176.600 -0.453 0.000 1.066 11 E CA 0.450 56.709 56.400 -0.236 0.000 0.871 11 E CB 0.165 29.658 29.700 -0.345 0.000 0.863 11 E HN 0.536 nan 8.360 nan 0.000 0.520 12 Y N -0.482 119.840 120.300 0.036 0.000 2.562 12 Y HA 0.451 5.001 4.550 -0.001 0.000 0.343 12 Y C 0.346 176.298 175.900 0.086 0.000 1.025 12 Y CA -1.372 56.780 58.100 0.088 0.000 1.082 12 Y CB 1.005 39.543 38.460 0.130 0.000 1.264 12 Y HN -0.242 nan 8.280 nan 0.000 0.478 13 R N 0.742 121.411 120.500 0.282 0.000 2.532 13 R HA 0.349 4.689 4.340 -0.001 0.000 0.272 13 R C -0.385 176.073 176.300 0.264 0.000 1.032 13 R CA -0.534 55.686 56.100 0.200 0.000 1.089 13 R CB -0.077 30.313 30.300 0.150 0.000 1.098 13 R HN 0.798 nan 8.270 nan 0.000 0.526 14 N N -0.814 118.002 118.700 0.193 0.000 2.741 14 N HA -0.235 4.504 4.740 -0.001 0.000 0.250 14 N C -1.179 174.465 175.510 0.223 0.000 1.115 14 N CA 1.320 54.500 53.050 0.217 0.000 0.724 14 N CB -1.140 37.506 38.487 0.266 0.000 1.090 14 N HN 0.811 nan 8.380 nan 0.000 0.558 15 T N -2.307 112.316 114.554 0.116 0.000 2.930 15 T HA 0.687 5.037 4.350 -0.001 0.000 0.290 15 T C -0.611 174.081 174.700 -0.013 0.000 1.052 15 T CA -0.815 61.272 62.100 -0.022 0.000 1.017 15 T CB 2.811 71.585 68.868 -0.156 0.000 1.137 15 T HN 0.294 nan 8.240 nan 0.000 0.511 16 Q N 0.468 120.239 119.800 -0.048 0.000 2.578 16 Q HA 0.520 4.860 4.340 -0.001 0.000 0.284 16 Q C -1.790 174.156 176.000 -0.090 0.000 0.960 16 Q CA -1.205 54.556 55.803 -0.069 0.000 0.809 16 Q CB 1.348 30.032 28.738 -0.089 0.000 1.462 16 Q HN 0.546 nan 8.270 nan 0.000 0.392 17 I N 2.154 122.646 120.570 -0.129 0.000 2.342 17 I HA 0.326 4.496 4.170 -0.001 0.000 0.291 17 I C -0.926 175.087 176.117 -0.172 0.000 1.010 17 I CA -0.494 60.736 61.300 -0.116 0.000 1.308 17 I CB 0.388 38.328 38.000 -0.101 0.000 1.400 17 I HN 0.643 nan 8.210 nan 0.000 0.488 18 Y N 3.849 124.063 120.300 -0.142 0.000 2.328 18 Y HA 0.268 4.818 4.550 -0.001 0.000 0.337 18 Y C 0.654 176.455 175.900 -0.165 0.000 0.966 18 Y CA -0.360 57.666 58.100 -0.123 0.000 1.136 18 Y CB 1.757 40.125 38.460 -0.153 0.000 1.170 18 Y HN 0.415 nan 8.280 nan 0.000 0.470 19 T N 5.673 120.232 114.554 0.007 0.000 2.743 19 T HA 0.254 4.604 4.350 -0.001 0.000 0.293 19 T C 1.009 175.665 174.700 -0.073 0.000 0.945 19 T CA -0.277 61.795 62.100 -0.048 0.000 1.030 19 T CB 0.525 69.366 68.868 -0.045 0.000 0.912 19 T HN 0.460 nan 8.240 nan 0.000 0.483 20 I N 2.628 123.104 120.570 -0.156 0.000 2.726 20 I HA 0.129 4.299 4.170 -0.001 0.000 0.243 20 I C 1.109 177.134 176.117 -0.152 0.000 1.082 20 I CA 0.411 61.550 61.300 -0.268 0.000 1.447 20 I CB -1.365 36.325 38.000 -0.516 0.000 1.250 20 I HN 0.726 nan 8.210 nan 0.000 0.453 21 N N 1.965 120.604 118.700 -0.101 0.000 2.725 21 N HA -0.217 4.522 4.740 -0.001 0.000 0.251 21 N C -0.675 174.827 175.510 -0.013 0.000 1.031 21 N CA 0.715 53.740 53.050 -0.042 0.000 0.720 21 N CB -0.627 37.842 38.487 -0.030 0.000 0.930 21 N HN 0.481 nan 8.380 nan 0.000 0.543 22 D N -0.595 119.809 120.400 0.006 0.000 2.648 22 D HA 0.212 4.852 4.640 -0.001 0.000 0.244 22 D C -1.095 175.325 176.300 0.201 0.000 1.244 22 D CA -0.804 53.250 54.000 0.090 0.000 0.772 22 D CB 1.057 41.922 40.800 0.108 0.000 1.379 22 D HN 0.187 nan 8.370 nan 0.000 0.428 23 K N 1.206 121.729 120.400 0.206 0.000 2.138 23 K HA 0.460 4.780 4.320 -0.001 0.000 0.251 23 K C 0.087 176.897 176.600 0.349 0.000 1.015 23 K CA -0.612 55.809 56.287 0.223 0.000 0.917 23 K CB 0.776 33.336 32.500 0.100 0.000 1.021 23 K HN 0.407 nan 8.250 nan 0.000 0.485 24 I N 2.744 123.464 120.570 0.250 0.000 2.556 24 I HA -0.105 4.065 4.170 -0.001 0.000 0.284 24 I C 1.323 177.500 176.117 0.101 0.000 1.114 24 I CA -0.329 60.966 61.300 -0.009 0.000 1.418 24 I CB 0.735 38.788 38.000 0.090 0.000 1.394 24 I HN 0.671 nan 8.210 nan 0.000 0.552 25 L N 6.331 127.524 121.223 -0.050 0.000 2.068 25 L HA 0.021 4.361 4.340 -0.001 0.000 0.204 25 L C 0.935 177.868 176.870 0.105 0.000 1.076 25 L CA 1.430 56.309 54.840 0.065 0.000 0.753 25 L CB -0.061 42.015 42.059 0.028 0.000 0.910 25 L HN 0.760 nan 8.230 nan 0.000 0.439 26 S N -2.158 113.497 115.700 -0.075 0.000 2.546 26 S HA 0.440 4.910 4.470 -0.001 0.000 0.274 26 S C -1.221 173.175 174.600 -0.340 0.000 1.121 26 S CA -0.633 57.456 58.200 -0.186 0.000 0.887 26 S CB 1.198 64.315 63.200 -0.138 0.000 1.094 26 S HN 0.195 nan 8.310 nan 0.000 0.474 27 Y N 1.443 121.316 120.300 -0.712 0.000 2.341 27 Y HA 0.655 5.205 4.550 0.000 0.000 0.338 27 Y C -0.878 174.809 175.900 -0.354 0.000 0.965 27 Y CA -0.149 57.601 58.100 -0.584 0.000 1.108 27 Y CB 1.997 39.929 38.460 -0.881 0.000 1.180 27 Y HN 0.841 nan 8.280 nan 0.000 0.458 28 T N 6.648 120.695 114.554 -0.844 0.000 2.848 28 T HA 0.312 4.662 4.350 -0.001 0.000 0.285 28 T C -1.466 172.803 174.700 -0.718 0.000 0.995 28 T CA -0.784 60.958 62.100 -0.597 0.000 0.970 28 T CB 1.306 69.975 68.868 -0.333 0.000 0.976 28 T HN 0.707 nan 8.240 nan 0.000 0.441 29 E N 1.818 121.739 120.200 -0.464 0.000 2.256 29 E HA 0.564 4.914 4.350 -0.001 0.000 0.268 29 E C -1.356 175.163 176.600 -0.135 0.000 0.877 29 E CA -0.600 55.626 56.400 -0.292 0.000 0.757 29 E CB 1.628 31.250 29.700 -0.131 0.000 1.183 29 E HN 0.520 nan 8.360 nan 0.000 0.418 30 S N 4.001 119.642 115.700 -0.099 0.000 2.500 30 S HA 0.379 4.849 4.470 -0.001 0.000 0.301 30 S C 0.242 174.822 174.600 -0.034 0.000 1.092 30 S CA -0.665 57.498 58.200 -0.060 0.000 1.030 30 S CB 0.922 64.085 63.200 -0.063 0.000 1.031 30 S HN 0.670 nan 8.310 nan 0.000 0.483 31 M N 3.650 123.237 119.600 -0.022 0.000 2.346 31 M HA 0.588 5.067 4.480 -0.001 0.000 0.280 31 M C 0.433 176.726 176.300 -0.012 0.000 1.075 31 M CA -0.540 54.753 55.300 -0.012 0.000 0.989 31 M CB 0.220 32.817 32.600 -0.005 0.000 1.447 31 M HN 0.485 nan 8.290 nan 0.000 0.511 32 A N 1.752 124.562 122.820 -0.018 0.000 2.498 32 A HA 0.555 4.874 4.320 -0.001 0.000 0.239 32 A C 0.874 178.450 177.584 -0.013 0.000 1.068 32 A CA 0.114 52.142 52.037 -0.016 0.000 0.766 32 A CB -0.312 18.676 19.000 -0.020 0.000 1.003 32 A HN 0.623 nan 8.150 nan 0.000 0.497 33 G N 1.282 110.076 108.800 -0.010 0.000 2.225 33 G HA2 0.347 4.306 3.960 -0.001 0.000 0.245 33 G HA3 0.347 4.306 3.960 -0.001 0.000 0.245 33 G C 0.579 175.474 174.900 -0.008 0.000 1.249 33 G CA 0.272 45.367 45.100 -0.008 0.000 0.919 33 G HN 0.947 nan 8.290 nan 0.000 0.486 34 K N 0.567 120.963 120.400 -0.006 0.000 3.547 34 K HA -0.152 4.168 4.320 -0.001 0.000 0.309 34 K C 0.849 177.444 176.600 -0.007 0.000 1.324 34 K CA 1.230 57.514 56.287 -0.006 0.000 0.988 34 K CB -0.841 31.655 32.500 -0.007 0.000 1.261 34 K HN 0.599 nan 8.250 nan 0.000 0.444 35 R N 0.873 121.366 120.500 -0.011 0.000 2.698 35 R HA 0.121 4.460 4.340 -0.001 0.000 0.422 35 R C -0.687 175.601 176.300 -0.019 0.000 1.073 35 R CA -0.232 55.858 56.100 -0.016 0.000 1.054 35 R CB 0.449 30.735 30.300 -0.022 0.000 1.373 35 R HN 0.141 nan 8.270 nan 0.000 0.593 36 E N 2.360 122.553 120.200 -0.012 0.000 1.791 36 E HA 0.125 4.475 4.350 -0.001 0.000 0.263 36 E C 0.629 177.221 176.600 -0.013 0.000 1.213 36 E CA 0.238 56.630 56.400 -0.012 0.000 0.991 36 E CB 0.113 29.810 29.700 -0.005 0.000 1.068 36 E HN 0.289 nan 8.360 nan 0.000 0.417 37 M N -1.293 118.290 119.600 -0.028 0.000 2.924 37 M HA 0.694 5.173 4.480 -0.001 0.000 0.271 37 M C -1.310 174.947 176.300 -0.072 0.000 1.280 37 M CA -1.229 54.052 55.300 -0.031 0.000 0.813 37 M CB 1.554 34.140 32.600 -0.024 0.000 1.658 37 M HN -0.054 nan 8.290 nan 0.000 0.467 38 V N 1.343 121.210 119.914 -0.078 0.000 2.789 38 V HA 0.679 4.799 4.120 -0.001 0.000 0.311 38 V C -0.993 175.018 176.094 -0.139 0.000 1.073 38 V CA -0.538 61.662 62.300 -0.167 0.000 0.921 38 V CB 2.316 34.066 31.823 -0.123 0.000 1.009 38 V HN 0.741 nan 8.190 nan 0.000 0.426 39 I N 5.296 125.731 120.570 -0.226 0.000 2.582 39 I HA 0.604 4.773 4.170 -0.001 0.000 0.292 39 I C -0.668 175.324 176.117 -0.208 0.000 1.066 39 I CA -0.591 60.615 61.300 -0.157 0.000 1.053 39 I CB 2.002 39.909 38.000 -0.155 0.000 1.241 39 I HN 0.574 nan 8.210 nan 0.000 0.421 40 I N 2.086 122.586 120.570 -0.117 0.000 2.689 40 I HA 0.834 5.003 4.170 -0.001 0.000 0.299 40 I C -0.389 175.590 176.117 -0.229 0.000 1.059 40 I CA -0.379 60.809 61.300 -0.186 0.000 1.055 40 I CB 2.347 40.267 38.000 -0.134 0.000 1.243 40 I HN 0.601 nan 8.210 nan 0.000 0.425 41 T N 0.790 115.128 114.554 -0.361 0.000 2.901 41 T HA 0.737 5.087 4.350 -0.001 0.000 0.293 41 T C -0.999 173.398 174.700 -0.505 0.000 1.084 41 T CA -0.535 61.386 62.100 -0.299 0.000 1.008 41 T CB 1.839 70.612 68.868 -0.160 0.000 1.170 41 T HN 0.482 nan 8.240 nan 0.000 0.509 42 F N 0.135 120.111 119.950 0.043 0.000 2.593 42 F HA 0.565 5.092 4.527 -0.001 0.000 0.320 42 F C 1.530 177.356 175.800 0.043 0.000 1.060 42 F CA -1.347 56.697 58.000 0.072 0.000 0.940 42 F CB 2.054 41.119 39.000 0.108 0.000 1.268 42 F HN 0.589 nan 8.300 nan 0.000 0.475 43 K N 0.004 120.548 120.400 0.241 0.000 2.218 43 K HA -0.155 4.164 4.320 -0.001 0.000 0.205 43 K C 1.932 178.607 176.600 0.125 0.000 1.046 43 K CA 1.638 58.010 56.287 0.141 0.000 0.933 43 K CB -0.239 32.334 32.500 0.122 0.000 0.728 43 K HN 0.653 nan 8.250 nan 0.000 0.454 44 S N -0.528 115.270 115.700 0.163 0.000 2.442 44 S HA -0.063 4.407 4.470 -0.001 0.000 0.236 44 S C 1.709 176.362 174.600 0.089 0.000 1.007 44 S CA 0.990 59.259 58.200 0.115 0.000 0.965 44 S CB -0.250 63.023 63.200 0.122 0.000 0.773 44 S HN 0.496 nan 8.310 nan 0.000 0.504 45 G N 0.267 109.125 108.800 0.096 0.000 2.213 45 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.226 45 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.226 45 G C -0.193 174.701 174.900 -0.010 0.000 0.992 45 G CA -0.017 45.104 45.100 0.035 0.000 0.632 45 G HN 0.505 nan 8.290 nan 0.000 0.511 46 E N 1.198 121.413 120.200 0.026 0.000 2.398 46 E HA 0.454 4.804 4.350 -0.001 0.000 0.263 46 E C -0.086 176.342 176.600 -0.285 0.000 1.046 46 E CA 0.702 56.999 56.400 -0.173 0.000 0.908 46 E CB 0.953 30.620 29.700 -0.055 0.000 0.963 46 E HN 0.241 nan 8.360 nan 0.000 0.431 47 T N 2.736 116.855 114.554 -0.724 0.000 2.886 47 T HA 0.616 4.966 4.350 -0.001 0.000 0.292 47 T C -0.806 173.326 174.700 -0.946 0.000 1.012 47 T CA -0.533 61.227 62.100 -0.567 0.000 0.982 47 T CB 0.452 69.125 68.868 -0.325 0.000 1.018 47 T HN 0.200 nan 8.240 nan 0.000 0.451 48 F N 1.376 121.316 119.950 -0.017 0.000 2.613 48 F HA 0.599 5.126 4.527 -0.001 0.000 0.314 48 F C -0.047 175.746 175.800 -0.012 0.000 1.075 48 F CA -1.092 56.904 58.000 -0.007 0.000 0.945 48 F CB 2.096 41.115 39.000 0.033 0.000 1.310 48 F HN 0.513 nan 8.300 nan 0.000 0.467 49 Q N 0.058 119.979 119.800 0.202 0.000 2.433 49 Q HA 0.850 5.190 4.340 -0.001 0.000 0.279 49 Q C -2.074 174.007 176.000 0.136 0.000 1.105 49 Q CA -1.130 54.738 55.803 0.110 0.000 0.815 49 Q CB 2.607 31.385 28.738 0.066 0.000 1.403 49 Q HN 0.432 nan 8.270 nan 0.000 0.435 50 V N 2.091 122.059 119.914 0.089 0.000 2.347 50 V HA 0.213 4.332 4.120 -0.001 0.000 0.280 50 V C -0.200 175.940 176.094 0.077 0.000 1.021 50 V CA -0.566 61.792 62.300 0.097 0.000 0.847 50 V CB 1.041 32.902 31.823 0.064 0.000 0.990 50 V HN 0.777 nan 8.190 nan 0.000 0.444 51 E N 2.642 122.909 120.200 0.111 0.000 2.418 51 E HA 0.172 4.522 4.350 -0.001 0.000 0.261 51 E C -0.353 176.294 176.600 0.078 0.000 1.070 51 E CA -0.369 56.091 56.400 0.100 0.000 0.931 51 E CB 1.078 30.866 29.700 0.146 0.000 0.954 51 E HN 0.465 nan 8.360 nan 0.000 0.439 52 V N 4.277 124.229 119.914 0.063 0.000 2.673 52 V HA 0.004 4.124 4.120 -0.001 0.000 0.303 52 V C -1.995 174.160 176.094 0.102 0.000 1.046 52 V CA -1.094 61.235 62.300 0.048 0.000 1.126 52 V CB 0.146 31.987 31.823 0.029 0.000 0.934 52 V HN 0.606 nan 8.190 nan 0.000 0.487 53 P HA 0.267 nan 4.420 nan 0.000 0.264 53 P C 0.223 177.636 177.300 0.188 0.000 1.193 53 P CA 0.695 63.865 63.100 0.118 0.000 0.763 53 P CB 0.535 32.247 31.700 0.019 0.000 0.810 54 G N 0.456 109.455 108.800 0.333 0.000 2.866 54 G HA2 0.360 4.320 3.960 -0.001 0.000 0.289 54 G HA3 0.360 4.320 3.960 -0.001 0.000 0.289 54 G C 0.748 175.641 174.900 -0.012 0.000 1.396 54 G CA -0.304 44.834 45.100 0.063 0.000 0.848 54 G HN 0.324 nan 8.290 nan 0.000 0.515 55 S N -0.382 115.279 115.700 -0.065 0.000 2.469 55 S HA -0.181 4.289 4.470 -0.001 0.000 0.238 55 S C 1.899 176.424 174.600 -0.124 0.000 0.998 55 S CA 1.786 59.946 58.200 -0.068 0.000 0.957 55 S CB -0.164 63.001 63.200 -0.058 0.000 0.764 55 S HN 0.714 nan 8.310 nan 0.000 0.514 56 Q N 1.420 121.061 119.800 -0.264 0.000 2.378 56 Q HA -0.019 4.321 4.340 -0.001 0.000 0.205 56 Q C -0.310 175.507 176.000 -0.304 0.000 0.954 56 Q CA 0.788 56.393 55.803 -0.330 0.000 0.901 56 Q CB -0.766 27.687 28.738 -0.475 0.000 0.981 56 Q HN 0.762 nan 8.270 nan 0.000 0.483 57 H N 1.583 120.603 119.070 -0.084 0.000 2.548 57 H HA 0.399 4.955 4.556 -0.000 0.000 0.331 57 H C 0.390 175.701 175.328 -0.028 0.000 1.093 57 H CA -0.687 55.325 56.048 -0.062 0.000 1.367 57 H CB 1.035 30.764 29.762 -0.055 0.000 1.455 57 H HN 0.248 nan 8.280 nan 0.000 0.519 58 I N -0.900 119.745 120.570 0.125 0.000 2.970 58 I HA 0.170 4.340 4.170 -0.001 0.000 0.310 58 I C 0.441 176.598 176.117 0.066 0.000 1.010 58 I CA -0.794 60.551 61.300 0.075 0.000 1.228 58 I CB 0.950 38.989 38.000 0.064 0.000 1.433 58 I HN 0.454 nan 8.210 nan 0.000 0.573 59 D N 1.476 121.903 120.400 0.044 0.000 2.123 59 D HA -0.188 4.451 4.640 -0.001 0.000 0.196 59 D C 2.342 178.658 176.300 0.026 0.000 0.992 59 D CA 2.109 56.127 54.000 0.031 0.000 0.833 59 D CB -0.252 40.563 40.800 0.024 0.000 0.954 59 D HN 0.793 nan 8.370 nan 0.000 0.455 60 S N 0.186 115.906 115.700 0.034 0.000 2.419 60 S HA -0.211 4.259 4.470 -0.001 0.000 0.235 60 S C 1.831 176.448 174.600 0.027 0.000 1.019 60 S CA 0.898 59.117 58.200 0.032 0.000 0.982 60 S CB -0.412 62.814 63.200 0.043 0.000 0.789 60 S HN 0.327 nan 8.310 nan 0.000 0.490 61 Q N 0.578 120.397 119.800 0.030 0.000 2.245 61 Q HA 0.051 4.390 4.340 -0.001 0.000 0.201 61 Q C 1.952 177.911 176.000 -0.068 0.000 0.955 61 Q CA 0.642 56.445 55.803 -0.000 0.000 0.870 61 Q CB -0.042 28.711 28.738 0.026 0.000 0.945 61 Q HN 0.410 nan 8.270 nan 0.000 0.461 62 K N 1.290 121.660 120.400 -0.050 0.000 2.009 62 K HA -0.169 4.150 4.320 -0.001 0.000 0.210 62 K C 1.828 178.400 176.600 -0.046 0.000 1.049 62 K CA 1.271 57.519 56.287 -0.064 0.000 0.929 62 K CB -0.301 32.185 32.500 -0.023 0.000 0.714 62 K HN 0.123 nan 8.250 nan 0.000 0.440 63 K N 0.388 120.776 120.400 -0.020 0.000 2.097 63 K HA -0.048 4.271 4.320 -0.001 0.000 0.206 63 K C 2.103 178.696 176.600 -0.011 0.000 1.049 63 K CA 1.109 57.390 56.287 -0.010 0.000 0.933 63 K CB -0.062 32.438 32.500 0.001 0.000 0.717 63 K HN 0.147 nan 8.250 nan 0.000 0.442 64 A N 1.061 123.874 122.820 -0.012 0.000 1.930 64 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 64 A C 1.997 179.571 177.584 -0.016 0.000 1.175 64 A CA 1.147 53.181 52.037 -0.005 0.000 0.627 64 A CB -0.448 18.558 19.000 0.009 0.000 0.815 64 A HN 0.248 nan 8.150 nan 0.000 0.443 65 I N -0.186 120.352 120.570 -0.053 0.000 2.179 65 I HA -0.230 3.940 4.170 -0.001 0.000 0.242 65 I C 2.355 178.457 176.117 -0.025 0.000 1.088 65 I CA 1.304 62.565 61.300 -0.065 0.000 1.357 65 I CB -0.250 37.656 38.000 -0.158 0.000 1.051 65 I HN 0.266 nan 8.210 nan 0.000 0.409 66 E N 0.376 120.563 120.200 -0.021 0.000 2.153 66 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 66 E C 2.125 178.732 176.600 0.012 0.000 0.988 66 E CA 0.907 57.307 56.400 -0.001 0.000 0.811 66 E CB -0.402 29.296 29.700 -0.002 0.000 0.746 66 E HN 0.457 nan 8.360 nan 0.000 0.466 67 R N 0.177 120.682 120.500 0.009 0.000 2.066 67 R HA -0.104 4.235 4.340 -0.001 0.000 0.232 67 R C 2.311 178.625 176.300 0.024 0.000 1.131 67 R CA 1.461 57.570 56.100 0.015 0.000 0.955 67 R CB -0.183 30.124 30.300 0.011 0.000 0.851 67 R HN 0.061 nan 8.270 nan 0.000 0.432 68 M N 1.389 121.003 119.600 0.025 0.000 2.108 68 M HA -0.157 4.323 4.480 -0.001 0.000 0.261 68 M C 1.669 178.005 176.300 0.059 0.000 1.066 68 M CA 1.858 57.181 55.300 0.038 0.000 1.107 68 M CB -0.064 32.559 32.600 0.039 0.000 1.356 68 M HN 0.020 nan 8.290 nan 0.000 0.406 69 K N -0.269 120.168 120.400 0.061 0.000 2.057 69 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 69 K C 1.646 178.305 176.600 0.098 0.000 1.049 69 K CA 1.522 57.868 56.287 0.097 0.000 0.931 69 K CB -0.379 32.170 32.500 0.081 0.000 0.714 69 K HN 0.383 nan 8.250 nan 0.000 0.440 70 D N 0.202 120.636 120.400 0.057 0.000 2.104 70 D HA -0.126 4.514 4.640 -0.001 0.000 0.194 70 D C 1.879 178.195 176.300 0.028 0.000 0.994 70 D CA 1.379 55.400 54.000 0.034 0.000 0.830 70 D CB -0.475 40.338 40.800 0.021 0.000 0.959 70 D HN 0.129 nan 8.370 nan 0.000 0.452 71 T N 1.217 115.793 114.554 0.037 0.000 2.708 71 T HA -0.074 4.276 4.350 -0.001 0.000 0.266 71 T C 2.202 176.933 174.700 0.052 0.000 1.037 71 T CA 0.571 62.693 62.100 0.035 0.000 1.146 71 T CB -0.289 68.600 68.868 0.035 0.000 0.865 71 T HN 0.128 nan 8.240 nan 0.000 0.435 72 L N 0.469 121.746 121.223 0.089 0.000 2.083 72 L HA -0.081 4.259 4.340 -0.001 0.000 0.209 72 L C 2.876 179.796 176.870 0.084 0.000 1.083 72 L CA 1.333 56.256 54.840 0.137 0.000 0.752 72 L CB -0.524 41.661 42.059 0.210 0.000 0.899 72 L HN 0.196 nan 8.230 nan 0.000 0.433 73 R N 0.444 120.925 120.500 -0.032 0.000 2.073 73 R HA -0.206 4.133 4.340 -0.001 0.000 0.234 73 R C 2.306 178.505 176.300 -0.168 0.000 1.134 73 R CA 1.705 57.580 56.100 -0.374 0.000 0.952 73 R CB -0.252 29.832 30.300 -0.359 0.000 0.850 73 R HN 0.185 nan 8.270 nan 0.000 0.433 74 I N 0.896 121.422 120.570 -0.073 0.000 2.394 74 I HA -0.160 4.010 4.170 -0.001 0.000 0.251 74 I C 1.599 177.699 176.117 -0.028 0.000 1.136 74 I CA 1.655 62.926 61.300 -0.048 0.000 1.425 74 I CB -0.221 37.761 38.000 -0.030 0.000 1.079 74 I HN 0.164 nan 8.210 nan 0.000 0.425 75 T N -0.345 114.215 114.554 0.009 0.000 2.821 75 T HA -0.221 4.129 4.350 -0.001 0.000 0.267 75 T C 1.704 176.418 174.700 0.023 0.000 1.046 75 T CA 1.838 63.955 62.100 0.029 0.000 1.139 75 T CB -0.531 68.381 68.868 0.073 0.000 0.871 75 T HN 0.460 nan 8.240 nan 0.000 0.454 76 Y N 1.967 122.231 120.300 -0.059 0.000 2.114 76 Y HA -0.067 4.483 4.550 -0.001 0.000 0.284 76 Y C 2.002 177.858 175.900 -0.073 0.000 1.143 76 Y CA 1.096 59.156 58.100 -0.066 0.000 1.135 76 Y CB -0.671 37.712 38.460 -0.127 0.000 0.980 76 Y HN 0.102 nan 8.280 nan 0.000 0.499 77 L N -0.300 120.789 121.223 -0.224 0.000 2.079 77 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 77 L C 2.285 179.019 176.870 -0.227 0.000 1.081 77 L CA 2.066 56.756 54.840 -0.249 0.000 0.752 77 L CB -1.045 40.953 42.059 -0.101 0.000 0.896 77 L HN 0.421 nan 8.230 nan 0.000 0.433 78 T N -4.365 110.095 114.554 -0.157 0.000 3.129 78 T HA 0.051 4.400 4.350 -0.001 0.000 0.251 78 T C 0.648 175.278 174.700 -0.117 0.000 1.117 78 T CA -0.085 61.948 62.100 -0.111 0.000 1.034 78 T CB -0.109 68.720 68.868 -0.064 0.000 0.968 78 T HN 0.395 nan 8.240 nan 0.000 0.526 79 E N 0.870 120.965 120.200 -0.175 0.000 2.476 79 E HA -0.147 4.203 4.350 -0.001 0.000 0.251 79 E C -0.752 175.820 176.600 -0.046 0.000 1.130 79 E CA 0.405 56.724 56.400 -0.134 0.000 0.736 79 E CB -2.243 27.381 29.700 -0.126 0.000 1.298 79 E HN 0.522 nan 8.360 nan 0.000 0.400 80 T N 1.294 115.834 114.554 -0.024 0.000 2.870 80 T HA 0.124 4.474 4.350 -0.001 0.000 0.300 80 T C 0.489 175.215 174.700 0.044 0.000 0.989 80 T CA -0.198 61.907 62.100 0.008 0.000 1.139 80 T CB 0.771 69.645 68.868 0.009 0.000 0.920 80 T HN 0.057 nan 8.240 nan 0.000 0.537 81 K N 3.185 123.609 120.400 0.040 0.000 2.368 81 K HA 0.270 4.590 4.320 -0.001 0.000 0.282 81 K C -0.026 176.609 176.600 0.057 0.000 1.035 81 K CA -0.090 56.232 56.287 0.059 0.000 0.973 81 K CB 0.649 33.170 32.500 0.036 0.000 0.957 81 K HN 0.516 nan 8.250 nan 0.000 0.474 82 I N 2.158 122.778 120.570 0.083 0.000 2.440 82 I HA -0.041 4.128 4.170 -0.001 0.000 0.294 82 I C 1.247 177.352 176.117 -0.019 0.000 0.995 82 I CA -0.075 61.254 61.300 0.047 0.000 1.306 82 I CB 1.261 39.318 38.000 0.095 0.000 1.407 82 I HN 0.729 nan 8.210 nan 0.000 0.501 83 D N 4.589 124.970 120.400 -0.032 0.000 2.429 83 D HA 0.103 4.743 4.640 -0.001 0.000 0.242 83 D C 0.194 176.447 176.300 -0.079 0.000 1.076 83 D CA 1.372 55.343 54.000 -0.047 0.000 0.955 83 D CB 0.518 41.298 40.800 -0.033 0.000 1.076 83 D HN 0.383 nan 8.370 nan 0.000 0.448 84 K N -0.770 119.583 120.400 -0.080 0.000 2.400 84 K HA 0.556 4.876 4.320 -0.001 0.000 0.246 84 K C -1.371 175.152 176.600 -0.129 0.000 0.995 84 K CA -0.900 55.326 56.287 -0.102 0.000 0.840 84 K CB 2.430 34.882 32.500 -0.080 0.000 1.293 84 K HN -0.045 nan 8.250 nan 0.000 0.445 85 L N 1.152 122.274 121.223 -0.168 0.000 2.409 85 L HA 0.350 4.690 4.340 -0.001 0.000 0.272 85 L C -1.105 175.649 176.870 -0.193 0.000 0.980 85 L CA -0.635 54.067 54.840 -0.230 0.000 0.826 85 L CB 1.605 43.394 42.059 -0.451 0.000 1.268 85 L HN 0.760 nan 8.230 nan 0.000 0.407 86 c N 5.775 124.249 118.600 -0.209 0.000 2.285 86 c HA 0.857 5.426 4.570 -0.001 0.000 0.335 86 c C 0.068 173.967 174.090 -0.318 0.000 1.267 86 c CA -0.411 55.779 56.329 -0.233 0.000 1.762 86 c CB -0.366 41.986 42.510 -0.263 0.000 2.365 86 c HN 0.677 nan 8.230 nan 0.000 0.527 87 V N 4.638 124.413 119.914 -0.231 0.000 2.962 87 V HA 0.698 4.818 4.120 -0.001 0.000 0.313 87 V C -0.877 175.122 176.094 -0.159 0.000 1.099 87 V CA -0.878 61.310 62.300 -0.186 0.000 0.971 87 V CB 1.722 33.568 31.823 0.039 0.000 1.028 87 V HN 0.914 nan 8.190 nan 0.000 0.430 88 W N 3.475 124.825 121.300 0.084 0.000 2.335 88 W HA 0.348 5.007 4.660 -0.001 0.000 0.306 88 W C 0.501 177.090 176.519 0.117 0.000 1.216 88 W CA -0.121 57.272 57.345 0.080 0.000 1.237 88 W CB 1.347 30.839 29.460 0.053 0.000 1.243 88 W HN 1.021 nan 8.180 nan 0.000 0.493 89 N N 1.179 120.057 118.700 0.297 0.000 2.268 89 N HA -0.139 4.601 4.740 -0.001 0.000 0.204 89 N C 0.324 175.947 175.510 0.190 0.000 1.124 89 N CA 0.072 53.266 53.050 0.240 0.000 0.838 89 N CB -0.408 38.201 38.487 0.203 0.000 0.994 89 N HN 0.250 nan 8.380 nan 0.000 0.489 90 N N 0.305 119.124 118.700 0.198 0.000 2.320 90 N HA 0.070 4.810 4.740 -0.001 0.000 0.237 90 N C -0.635 174.933 175.510 0.097 0.000 1.129 90 N CA -0.056 53.069 53.050 0.125 0.000 0.854 90 N CB 0.323 38.872 38.487 0.103 0.000 1.083 90 N HN -0.023 nan 8.380 nan 0.000 0.504 91 K N -0.312 120.162 120.400 0.123 0.000 2.512 91 K HA 0.459 4.779 4.320 -0.001 0.000 0.263 91 K C -1.058 175.594 176.600 0.087 0.000 0.966 91 K CA -0.388 55.953 56.287 0.090 0.000 0.851 91 K CB 1.966 34.528 32.500 0.104 0.000 1.395 91 K HN -0.066 nan 8.250 nan 0.000 0.440 92 T N 2.878 117.463 114.554 0.051 0.000 2.890 92 T HA 0.423 4.773 4.350 -0.001 0.000 0.295 92 T C -2.420 172.286 174.700 0.011 0.000 0.993 92 T CA -1.222 60.895 62.100 0.028 0.000 0.979 92 T CB 1.666 70.543 68.868 0.014 0.000 0.967 92 T HN 0.245 nan 8.240 nan 0.000 0.441 93 P HA 0.208 nan 4.420 nan 0.000 0.272 93 P C 0.092 177.430 177.300 0.064 0.000 1.240 93 P CA -0.584 62.503 63.100 -0.022 0.000 0.791 93 P CB 0.447 32.105 31.700 -0.069 0.000 0.978 94 N N -0.504 118.252 118.700 0.093 0.000 2.395 94 N HA 0.096 4.835 4.740 -0.001 0.000 0.246 94 N C -0.078 175.622 175.510 0.317 0.000 1.246 94 N CA 0.212 53.409 53.050 0.246 0.000 0.879 94 N CB 0.216 38.913 38.487 0.350 0.000 1.098 94 N HN 0.279 nan 8.380 nan 0.000 0.444 95 S N 1.981 117.883 115.700 0.337 0.000 2.457 95 S HA 0.328 4.797 4.470 -0.001 0.000 0.289 95 S C -0.059 174.747 174.600 0.344 0.000 1.163 95 S CA -0.825 57.599 58.200 0.374 0.000 1.078 95 S CB 0.244 63.716 63.200 0.454 0.000 0.987 95 S HN 0.310 nan 8.310 nan 0.000 0.482 96 I N 4.847 125.556 120.570 0.232 0.000 2.517 96 I HA 0.147 4.317 4.170 -0.001 0.000 0.285 96 I C 1.194 177.319 176.117 0.013 0.000 1.106 96 I CA -0.212 61.120 61.300 0.053 0.000 1.402 96 I CB 0.944 38.969 38.000 0.042 0.000 1.399 96 I HN 0.842 nan 8.210 nan 0.000 0.535 97 A N 5.528 128.123 122.820 -0.375 0.000 1.993 97 A HA 0.690 5.009 4.320 -0.001 0.000 0.207 97 A C 0.862 178.261 177.584 -0.308 0.000 1.224 97 A CA 0.790 52.429 52.037 -0.664 0.000 0.749 97 A CB 0.267 18.400 19.000 -1.445 0.000 0.884 97 A HN 0.764 nan 8.150 nan 0.000 0.467 98 A N -1.036 121.633 122.820 -0.252 0.000 2.610 98 A HA 0.656 4.976 4.320 -0.001 0.000 0.291 98 A C -1.599 175.912 177.584 -0.121 0.000 1.086 98 A CA -0.488 51.460 52.037 -0.149 0.000 0.677 98 A CB 0.531 19.442 19.000 -0.148 0.000 1.278 98 A HN 0.545 nan 8.150 nan 0.000 0.414 99 I N -0.424 120.102 120.570 -0.074 0.000 2.934 99 I HA 0.813 4.983 4.170 -0.001 0.000 0.306 99 I C 0.097 176.189 176.117 -0.042 0.000 1.110 99 I CA -0.828 60.438 61.300 -0.057 0.000 1.019 99 I CB 2.195 40.186 38.000 -0.016 0.000 1.227 99 I HN 0.811 nan 8.210 nan 0.000 0.434 100 S N 3.136 118.813 115.700 -0.038 0.000 2.540 100 S HA 0.916 5.385 4.470 -0.001 0.000 0.275 100 S C -0.981 173.608 174.600 -0.017 0.000 1.123 100 S CA -0.771 57.413 58.200 -0.028 0.000 0.907 100 S CB 1.510 64.689 63.200 -0.035 0.000 1.081 100 S HN 0.592 nan 8.310 nan 0.000 0.476 101 M N 2.193 121.789 119.600 -0.008 0.000 2.457 101 M HA 0.583 5.063 4.480 -0.001 0.000 0.300 101 M C -0.856 175.441 176.300 -0.004 0.000 1.141 101 M CA -0.346 54.953 55.300 -0.001 0.000 0.901 101 M CB 2.759 35.364 32.600 0.009 0.000 1.687 101 M HN 0.846 nan 8.290 nan 0.000 0.449 102 K N 1.671 122.069 120.400 -0.004 0.000 2.469 102 K HA 0.418 4.738 4.320 -0.001 0.000 0.254 102 K C -1.246 175.352 176.600 -0.003 0.000 0.939 102 K CA -0.719 55.565 56.287 -0.005 0.000 0.812 102 K CB 2.036 34.530 32.500 -0.009 0.000 1.301 102 K HN 0.863 nan 8.250 nan 0.000 0.433 103 N N 0.000 118.698 118.700 -0.003 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667