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 1htl_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 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.015 19.000 0.024 0.000 0.831 2 P HA 0.473 nan 4.420 nan 0.000 0.274 2 P C -0.606 176.702 177.300 0.014 0.000 1.256 2 P CA -0.026 63.087 63.100 0.022 0.000 0.795 2 P CB 0.804 32.525 31.700 0.035 0.000 1.038 3 Q N -0.879 118.926 119.800 0.007 0.000 2.164 3 Q HA 0.169 4.510 4.340 0.002 0.000 0.226 3 Q C 0.043 176.041 176.000 -0.003 0.000 0.813 3 Q CA 0.021 55.826 55.803 0.002 0.000 0.978 3 Q CB 0.915 29.654 28.738 0.001 0.000 1.149 3 Q HN 0.707 nan 8.270 nan 0.000 0.489 4 T N -3.713 110.838 114.554 -0.005 0.000 2.843 4 T HA 0.366 4.717 4.350 0.002 0.000 0.302 4 T C 0.568 175.257 174.700 -0.019 0.000 1.232 4 T CA -0.806 61.286 62.100 -0.014 0.000 1.009 4 T CB 1.043 69.902 68.868 -0.015 0.000 1.254 4 T HN 0.063 nan 8.240 nan 0.000 0.504 5 I N 1.207 121.757 120.570 -0.033 0.000 2.208 5 I HA -0.216 3.955 4.170 0.002 0.000 0.245 5 I C 2.636 178.725 176.117 -0.046 0.000 1.097 5 I CA 2.606 63.875 61.300 -0.051 0.000 1.363 5 I CB -0.244 37.715 38.000 -0.067 0.000 1.051 5 I HN 1.025 nan 8.210 nan 0.000 0.413 6 T N -1.938 112.594 114.554 -0.037 0.000 2.708 6 T HA -0.220 4.131 4.350 0.002 0.000 0.266 6 T C 1.662 176.356 174.700 -0.010 0.000 1.037 6 T CA 1.601 63.683 62.100 -0.030 0.000 1.146 6 T CB -0.647 68.204 68.868 -0.029 0.000 0.865 6 T HN 0.497 nan 8.240 nan 0.000 0.435 7 E N 0.835 121.034 120.200 -0.002 0.000 2.110 7 E HA -0.018 4.334 4.350 0.002 0.000 0.193 7 E C 2.195 178.816 176.600 0.035 0.000 0.988 7 E CA 1.119 57.526 56.400 0.012 0.000 0.804 7 E CB -0.294 29.412 29.700 0.009 0.000 0.745 7 E HN 0.490 nan 8.360 nan 0.000 0.458 8 L N 0.330 121.575 121.223 0.036 0.000 2.072 8 L HA -0.134 4.208 4.340 0.002 0.000 0.205 8 L C 2.504 179.449 176.870 0.125 0.000 1.079 8 L CA 1.076 55.965 54.840 0.082 0.000 0.752 8 L CB -0.258 41.822 42.059 0.034 0.000 0.906 8 L HN 0.229 nan 8.230 nan 0.000 0.436 9 c N -0.296 118.320 118.600 0.027 0.000 2.411 9 c HA -0.150 4.421 4.570 0.002 0.000 0.279 9 c C 2.815 176.966 174.090 0.103 0.000 1.288 9 c CA 1.482 57.809 56.329 -0.003 0.000 1.764 9 c CB -0.995 41.478 42.510 -0.062 0.000 1.974 9 c HN 0.654 nan 8.230 nan 0.000 0.498 10 S N -0.014 115.738 115.700 0.088 0.000 2.607 10 S HA -0.032 4.439 4.470 0.002 0.000 0.224 10 S C 1.206 175.861 174.600 0.091 0.000 0.969 10 S CA 0.529 58.776 58.200 0.079 0.000 0.927 10 S CB -0.379 62.843 63.200 0.037 0.000 0.772 10 S HN 0.727 nan 8.310 nan 0.000 0.533 11 E N -0.127 120.164 120.200 0.153 0.000 2.476 11 E HA 0.137 4.488 4.350 0.002 0.000 0.196 11 E C -0.917 175.538 176.600 -0.242 0.000 1.029 11 E CA 0.057 56.430 56.400 -0.045 0.000 0.896 11 E CB 0.428 30.055 29.700 -0.123 0.000 1.012 11 E HN 0.453 nan 8.360 nan 0.000 0.475 12 Y N -0.045 120.299 120.300 0.073 0.000 2.524 12 Y HA 0.401 4.952 4.550 0.001 0.000 0.344 12 Y C 0.319 176.299 175.900 0.134 0.000 1.012 12 Y CA -1.178 57.004 58.100 0.137 0.000 1.068 12 Y CB 1.022 39.621 38.460 0.233 0.000 1.249 12 Y HN -0.267 nan 8.280 nan 0.000 0.468 13 R N 1.242 121.911 120.500 0.282 0.000 2.390 13 R HA 0.221 4.562 4.340 0.002 0.000 0.291 13 R C -0.552 175.908 176.300 0.266 0.000 1.070 13 R CA -0.077 56.141 56.100 0.197 0.000 1.014 13 R CB -0.003 30.372 30.300 0.125 0.000 1.007 13 R HN 0.941 nan 8.270 nan 0.000 0.466 14 N N 0.249 119.070 118.700 0.201 0.000 2.780 14 N HA -0.186 4.555 4.740 0.002 0.000 0.247 14 N C -1.222 174.457 175.510 0.282 0.000 1.076 14 N CA 1.100 54.277 53.050 0.212 0.000 0.688 14 N CB -0.901 37.699 38.487 0.188 0.000 0.957 14 N HN 0.725 nan 8.380 nan 0.000 0.551 15 T N -2.380 112.294 114.554 0.200 0.000 2.916 15 T HA 0.679 5.030 4.350 0.002 0.000 0.292 15 T C -0.687 174.040 174.700 0.045 0.000 1.055 15 T CA -0.901 61.265 62.100 0.111 0.000 1.009 15 T CB 2.854 71.731 68.868 0.015 0.000 1.118 15 T HN 0.321 nan 8.240 nan 0.000 0.497 16 Q N 1.568 121.373 119.800 0.009 0.000 2.340 16 Q HA 0.528 4.869 4.340 0.002 0.000 0.276 16 Q C -1.647 174.290 176.000 -0.105 0.000 1.048 16 Q CA -1.151 54.613 55.803 -0.065 0.000 0.832 16 Q CB 1.740 30.410 28.738 -0.114 0.000 1.373 16 Q HN 0.593 nan 8.270 nan 0.000 0.409 17 I N 2.643 123.120 120.570 -0.155 0.000 2.472 17 I HA 0.270 4.441 4.170 0.002 0.000 0.290 17 I C -0.805 175.165 176.117 -0.246 0.000 1.016 17 I CA -0.392 60.827 61.300 -0.135 0.000 1.348 17 I CB 0.438 38.376 38.000 -0.104 0.000 1.417 17 I HN 0.682 nan 8.210 nan 0.000 0.521 18 Y N 3.145 123.392 120.300 -0.089 0.000 2.338 18 Y HA 0.218 4.769 4.550 0.003 0.000 0.328 18 Y C 0.528 176.346 175.900 -0.136 0.000 0.965 18 Y CA -0.571 57.480 58.100 -0.081 0.000 1.208 18 Y CB 1.627 40.047 38.460 -0.065 0.000 1.132 18 Y HN 0.410 nan 8.280 nan 0.000 0.469 19 T N 5.837 120.397 114.554 0.010 0.000 2.775 19 T HA 0.125 4.476 4.350 0.002 0.000 0.287 19 T C 1.368 176.038 174.700 -0.049 0.000 0.909 19 T CA 0.059 62.141 62.100 -0.030 0.000 1.081 19 T CB 0.022 68.874 68.868 -0.027 0.000 0.891 19 T HN 0.439 nan 8.240 nan 0.000 0.544 20 I N 3.016 123.513 120.570 -0.123 0.000 2.315 20 I HA 0.037 4.208 4.170 0.002 0.000 0.233 20 I C 1.613 177.690 176.117 -0.066 0.000 1.067 20 I CA 0.778 61.964 61.300 -0.191 0.000 1.376 20 I CB -1.326 36.435 38.000 -0.398 0.000 1.143 20 I HN 0.813 nan 8.210 nan 0.000 0.421 21 N N 1.488 120.166 118.700 -0.036 0.000 2.756 21 N HA -0.211 4.530 4.740 0.002 0.000 0.248 21 N C -0.680 174.853 175.510 0.038 0.000 1.062 21 N CA 0.545 53.597 53.050 0.003 0.000 0.696 21 N CB -0.453 38.034 38.487 -0.001 0.000 0.946 21 N HN 0.563 nan 8.380 nan 0.000 0.548 22 D N -0.632 119.815 120.400 0.080 0.000 2.710 22 D HA 0.282 4.923 4.640 0.002 0.000 0.276 22 D C -1.394 175.035 176.300 0.215 0.000 1.267 22 D CA -0.589 53.494 54.000 0.137 0.000 0.772 22 D CB 0.932 41.836 40.800 0.173 0.000 1.299 22 D HN 0.331 nan 8.370 nan 0.000 0.421 23 K N 0.982 121.494 120.400 0.186 0.000 2.098 23 K HA 0.624 4.945 4.320 0.002 0.000 0.261 23 K C 0.170 176.867 176.600 0.162 0.000 0.987 23 K CA -0.720 55.665 56.287 0.163 0.000 0.916 23 K CB 0.953 33.493 32.500 0.067 0.000 1.039 23 K HN 0.357 nan 8.250 nan 0.000 0.455 24 I N 2.873 123.477 120.570 0.058 0.000 2.775 24 I HA -0.143 4.028 4.170 0.002 0.000 0.290 24 I C 1.015 177.108 176.117 -0.040 0.000 1.203 24 I CA 0.005 61.160 61.300 -0.242 0.000 1.433 24 I CB 0.277 38.232 38.000 -0.075 0.000 1.354 24 I HN 0.702 nan 8.210 nan 0.000 0.579 25 L N 5.520 126.641 121.223 -0.170 0.000 2.316 25 L HA 0.151 4.492 4.340 0.002 0.000 0.207 25 L C 0.829 177.731 176.870 0.053 0.000 1.070 25 L CA 0.988 55.832 54.840 0.006 0.000 0.820 25 L CB 0.244 42.296 42.059 -0.012 0.000 0.992 25 L HN 0.736 nan 8.230 nan 0.000 0.466 26 S N -1.732 113.899 115.700 -0.115 0.000 2.564 26 S HA 0.489 4.960 4.470 0.002 0.000 0.274 26 S C -1.518 172.855 174.600 -0.377 0.000 1.124 26 S CA -0.555 57.519 58.200 -0.210 0.000 0.869 26 S CB 1.330 64.453 63.200 -0.128 0.000 1.105 26 S HN 0.180 nan 8.310 nan 0.000 0.472 27 Y N 1.493 121.379 120.300 -0.689 0.000 2.386 27 Y HA 0.639 5.191 4.550 0.002 0.000 0.334 27 Y C -1.088 174.604 175.900 -0.347 0.000 1.002 27 Y CA -0.170 57.570 58.100 -0.600 0.000 1.068 27 Y CB 2.119 39.991 38.460 -0.979 0.000 1.203 27 Y HN 0.832 nan 8.280 nan 0.000 0.443 28 T N 6.174 120.316 114.554 -0.687 0.000 2.848 28 T HA 0.370 4.721 4.350 0.002 0.000 0.285 28 T C -1.450 172.846 174.700 -0.674 0.000 0.995 28 T CA -0.840 60.970 62.100 -0.484 0.000 0.970 28 T CB 1.670 70.371 68.868 -0.278 0.000 0.976 28 T HN 0.684 nan 8.240 nan 0.000 0.441 29 E N 1.581 121.519 120.200 -0.436 0.000 2.272 29 E HA 0.567 4.918 4.350 0.002 0.000 0.269 29 E C -1.399 175.123 176.600 -0.130 0.000 0.877 29 E CA -0.654 55.563 56.400 -0.305 0.000 0.755 29 E CB 1.664 31.277 29.700 -0.144 0.000 1.192 29 E HN 0.541 nan 8.360 nan 0.000 0.422 30 S N 4.421 120.063 115.700 -0.097 0.000 2.561 30 S HA 0.348 4.819 4.470 0.002 0.000 0.303 30 S C 0.146 174.728 174.600 -0.029 0.000 1.110 30 S CA -0.707 57.461 58.200 -0.055 0.000 1.034 30 S CB 0.843 64.009 63.200 -0.057 0.000 1.010 30 S HN 0.667 nan 8.310 nan 0.000 0.482 31 M N 3.862 123.453 119.600 -0.015 0.000 2.475 31 M HA 0.588 5.069 4.480 0.002 0.000 0.283 31 M C 0.332 176.628 176.300 -0.006 0.000 1.165 31 M CA -0.587 54.709 55.300 -0.005 0.000 0.976 31 M CB 0.228 32.829 32.600 0.002 0.000 1.428 31 M HN 0.494 nan 8.290 nan 0.000 0.495 32 A N 1.598 124.411 122.820 -0.011 0.000 2.450 32 A HA 0.609 4.931 4.320 0.002 0.000 0.255 32 A C 0.892 178.472 177.584 -0.007 0.000 1.096 32 A CA -0.070 51.961 52.037 -0.009 0.000 0.778 32 A CB -0.233 18.759 19.000 -0.013 0.000 1.031 32 A HN 0.647 nan 8.150 nan 0.000 0.494 33 G N 1.677 110.475 108.800 -0.004 0.000 2.187 33 G HA2 0.273 4.234 3.960 0.002 0.000 0.239 33 G HA3 0.273 4.234 3.960 0.002 0.000 0.239 33 G C 0.652 175.551 174.900 -0.002 0.000 1.200 33 G CA 0.428 45.527 45.100 -0.002 0.000 0.888 33 G HN 0.975 nan 8.290 nan 0.000 0.482 34 K N 0.545 120.946 120.400 0.001 0.000 3.572 34 K HA -0.204 4.118 4.320 0.002 0.000 0.306 34 K C 1.051 177.653 176.600 0.002 0.000 1.286 34 K CA 1.907 58.196 56.287 0.002 0.000 1.010 34 K CB -0.926 31.573 32.500 -0.000 0.000 1.268 34 K HN 0.755 nan 8.250 nan 0.000 0.438 35 R N 1.038 121.537 120.500 -0.002 0.000 2.698 35 R HA 0.105 4.446 4.340 0.002 0.000 0.422 35 R C -0.828 175.466 176.300 -0.010 0.000 1.073 35 R CA -0.334 55.763 56.100 -0.006 0.000 1.054 35 R CB 0.574 30.866 30.300 -0.012 0.000 1.373 35 R HN 0.071 nan 8.270 nan 0.000 0.593 36 E N 2.938 123.136 120.200 -0.004 0.000 1.881 36 E HA 0.035 4.386 4.350 0.002 0.000 0.264 36 E C 0.429 177.023 176.600 -0.010 0.000 1.243 36 E CA 0.436 56.832 56.400 -0.006 0.000 0.965 36 E CB 0.206 29.908 29.700 0.002 0.000 1.055 36 E HN 0.310 nan 8.360 nan 0.000 0.412 37 M N -1.009 118.574 119.600 -0.027 0.000 3.213 37 M HA 0.682 5.164 4.480 0.002 0.000 0.278 37 M C -1.416 174.836 176.300 -0.080 0.000 1.332 37 M CA -1.177 54.102 55.300 -0.035 0.000 0.810 37 M CB 1.533 34.118 32.600 -0.025 0.000 1.676 37 M HN -0.022 nan 8.290 nan 0.000 0.463 38 V N 1.479 121.341 119.914 -0.088 0.000 2.686 38 V HA 0.615 4.736 4.120 0.002 0.000 0.306 38 V C -1.215 174.796 176.094 -0.138 0.000 1.065 38 V CA -0.419 61.777 62.300 -0.173 0.000 0.894 38 V CB 2.121 33.862 31.823 -0.136 0.000 1.004 38 V HN 0.718 nan 8.190 nan 0.000 0.424 39 I N 5.842 126.284 120.570 -0.214 0.000 2.509 39 I HA 0.648 4.820 4.170 0.002 0.000 0.293 39 I C -0.381 175.630 176.117 -0.178 0.000 1.020 39 I CA -0.408 60.812 61.300 -0.132 0.000 1.088 39 I CB 1.957 39.883 38.000 -0.124 0.000 1.267 39 I HN 0.635 nan 8.210 nan 0.000 0.430 40 I N 1.609 122.142 120.570 -0.063 0.000 2.785 40 I HA 0.903 5.074 4.170 0.002 0.000 0.302 40 I C -0.657 175.418 176.117 -0.070 0.000 1.069 40 I CA -0.424 60.817 61.300 -0.100 0.000 1.045 40 I CB 2.527 40.499 38.000 -0.046 0.000 1.236 40 I HN 0.592 nan 8.210 nan 0.000 0.429 41 T N 0.332 114.754 114.554 -0.219 0.000 2.903 41 T HA 0.725 5.076 4.350 0.002 0.000 0.299 41 T C -0.956 173.549 174.700 -0.324 0.000 1.093 41 T CA -0.565 61.450 62.100 -0.142 0.000 1.002 41 T CB 1.748 70.561 68.868 -0.091 0.000 1.127 41 T HN 0.468 nan 8.240 nan 0.000 0.488 42 F N 0.263 120.256 119.950 0.073 0.000 2.579 42 F HA 0.654 5.182 4.527 0.003 0.000 0.324 42 F C 1.534 177.367 175.800 0.055 0.000 1.058 42 F CA -1.464 56.589 58.000 0.089 0.000 0.944 42 F CB 2.037 41.117 39.000 0.133 0.000 1.245 42 F HN 0.610 nan 8.300 nan 0.000 0.477 43 K N 0.811 121.361 120.400 0.251 0.000 2.044 43 K HA -0.187 4.134 4.320 0.002 0.000 0.210 43 K C 2.129 178.809 176.600 0.133 0.000 1.049 43 K CA 2.150 58.527 56.287 0.149 0.000 0.927 43 K CB -0.396 32.183 32.500 0.130 0.000 0.713 43 K HN 0.660 nan 8.250 nan 0.000 0.443 44 S N -1.672 114.125 115.700 0.162 0.000 2.420 44 S HA -0.109 4.362 4.470 0.002 0.000 0.237 44 S C 1.647 176.299 174.600 0.087 0.000 1.023 44 S CA 1.597 59.865 58.200 0.114 0.000 0.991 44 S CB -0.464 62.802 63.200 0.110 0.000 0.792 44 S HN 0.621 nan 8.310 nan 0.000 0.488 45 G N -0.064 108.792 108.800 0.093 0.000 2.380 45 G HA2 -0.138 3.823 3.960 0.002 0.000 0.197 45 G HA3 -0.138 3.823 3.960 0.002 0.000 0.197 45 G C -0.124 174.766 174.900 -0.016 0.000 1.001 45 G CA -0.006 45.116 45.100 0.037 0.000 0.668 45 G HN 0.497 nan 8.290 nan 0.000 0.483 46 E N 0.874 121.052 120.200 -0.037 0.000 2.409 46 E HA 0.552 4.903 4.350 0.002 0.000 0.257 46 E C -0.270 176.138 176.600 -0.319 0.000 1.150 46 E CA 0.521 56.753 56.400 -0.281 0.000 0.942 46 E CB 0.851 30.236 29.700 -0.525 0.000 0.979 46 E HN 0.173 nan 8.360 nan 0.000 0.447 47 T N 1.349 115.513 114.554 -0.650 0.000 2.921 47 T HA 0.570 4.921 4.350 0.002 0.000 0.297 47 T C -0.988 173.259 174.700 -0.755 0.000 1.013 47 T CA -0.520 61.306 62.100 -0.456 0.000 0.990 47 T CB 0.369 69.096 68.868 -0.235 0.000 1.023 47 T HN 0.202 nan 8.240 nan 0.000 0.447 48 F N 1.592 121.550 119.950 0.014 0.000 2.620 48 F HA 0.701 5.229 4.527 0.001 0.000 0.320 48 F C 0.207 176.009 175.800 0.004 0.000 1.069 48 F CA -1.037 56.970 58.000 0.012 0.000 0.953 48 F CB 1.974 41.001 39.000 0.046 0.000 1.322 48 F HN 0.518 nan 8.300 nan 0.000 0.479 49 Q N -0.459 119.471 119.800 0.217 0.000 2.605 49 Q HA 0.848 5.189 4.340 0.002 0.000 0.296 49 Q C -2.245 173.831 176.000 0.127 0.000 1.056 49 Q CA -1.116 54.754 55.803 0.111 0.000 0.778 49 Q CB 2.585 31.362 28.738 0.065 0.000 1.497 49 Q HN 0.431 nan 8.270 nan 0.000 0.443 50 V N 1.717 121.676 119.914 0.076 0.000 2.376 50 V HA 0.240 4.361 4.120 0.002 0.000 0.287 50 V C -0.404 175.729 176.094 0.066 0.000 1.015 50 V CA -0.593 61.753 62.300 0.077 0.000 0.834 50 V CB 1.109 32.957 31.823 0.042 0.000 1.001 50 V HN 0.792 nan 8.190 nan 0.000 0.428 51 E N 2.281 122.545 120.200 0.107 0.000 2.521 51 E HA 0.035 4.387 4.350 0.002 0.000 0.270 51 E C -0.326 176.317 176.600 0.072 0.000 1.082 51 E CA 0.109 56.576 56.400 0.111 0.000 0.997 51 E CB 0.616 30.439 29.700 0.204 0.000 0.990 51 E HN 0.485 nan 8.360 nan 0.000 0.458 52 V N 3.811 123.781 119.914 0.094 0.000 2.498 52 V HA 0.133 4.254 4.120 0.002 0.000 0.279 52 V C -2.097 174.089 176.094 0.153 0.000 1.048 52 V CA -1.615 60.731 62.300 0.076 0.000 0.967 52 V CB 0.954 32.810 31.823 0.056 0.000 0.988 52 V HN 0.594 nan 8.190 nan 0.000 0.473 53 P HA 0.167 nan 4.420 nan 0.000 0.263 53 P C 0.406 177.834 177.300 0.214 0.000 1.276 53 P CA 0.698 63.890 63.100 0.154 0.000 0.986 53 P CB 0.344 32.066 31.700 0.036 0.000 1.105 54 G N 1.105 110.082 108.800 0.296 0.000 3.175 54 G HA2 0.316 4.277 3.960 0.002 0.000 0.153 54 G HA3 0.316 4.277 3.960 0.002 0.000 0.153 54 G C -0.516 174.387 174.900 0.006 0.000 1.216 54 G CA -0.394 44.749 45.100 0.072 0.000 0.943 54 G HN 0.185 nan 8.290 nan 0.000 0.611 55 S N 0.392 116.016 115.700 -0.127 0.000 2.257 55 S HA 0.344 4.815 4.470 0.002 0.000 0.191 55 S C -0.325 174.122 174.600 -0.255 0.000 1.386 55 S CA -0.276 57.838 58.200 -0.145 0.000 1.233 55 S CB 0.728 63.889 63.200 -0.065 0.000 1.138 55 S HN 0.433 nan 8.310 nan 0.000 0.483 56 Q N 0.315 119.799 119.800 -0.527 0.000 2.055 56 Q HA 0.278 4.620 4.340 0.002 0.000 0.226 56 Q C -0.797 174.937 176.000 -0.442 0.000 0.805 56 Q CA -0.150 55.366 55.803 -0.478 0.000 1.072 56 Q CB 0.528 28.930 28.738 -0.560 0.000 1.219 56 Q HN 0.609 nan 8.270 nan 0.000 0.451 57 H N 0.041 119.093 119.070 -0.030 0.000 2.759 57 H HA 0.521 5.079 4.556 0.002 0.000 0.354 57 H C -0.499 174.838 175.328 0.015 0.000 1.074 57 H CA -1.290 54.759 56.048 0.002 0.000 1.226 57 H CB 1.995 31.763 29.762 0.009 0.000 1.648 57 H HN 0.210 nan 8.280 nan 0.000 0.529 58 I N -0.521 120.139 120.570 0.150 0.000 2.713 58 I HA 0.208 4.379 4.170 0.002 0.000 0.300 58 I C 0.657 176.827 176.117 0.088 0.000 1.009 58 I CA -0.551 60.805 61.300 0.094 0.000 1.305 58 I CB 1.150 39.197 38.000 0.079 0.000 1.430 58 I HN 0.585 nan 8.210 nan 0.000 0.546 59 D N 2.075 122.513 120.400 0.063 0.000 2.191 59 D HA -0.243 4.398 4.640 0.002 0.000 0.195 59 D C 1.813 178.140 176.300 0.044 0.000 1.003 59 D CA 1.949 55.978 54.000 0.050 0.000 0.867 59 D CB -0.051 40.771 40.800 0.037 0.000 0.926 59 D HN 0.732 nan 8.370 nan 0.000 0.450 60 S N -0.323 115.406 115.700 0.048 0.000 2.461 60 S HA -0.090 4.381 4.470 0.002 0.000 0.228 60 S C 1.803 176.428 174.600 0.042 0.000 1.005 60 S CA 0.406 58.631 58.200 0.042 0.000 0.942 60 S CB 0.087 63.314 63.200 0.045 0.000 0.776 60 S HN 0.185 nan 8.310 nan 0.000 0.514 61 Q N 0.080 119.915 119.800 0.057 0.000 2.230 61 Q HA -0.025 4.316 4.340 0.002 0.000 0.202 61 Q C 1.729 177.725 176.000 -0.006 0.000 0.963 61 Q CA 0.748 56.580 55.803 0.049 0.000 0.866 61 Q CB 0.111 28.912 28.738 0.103 0.000 0.931 61 Q HN 0.321 nan 8.270 nan 0.000 0.452 62 K N 0.756 121.160 120.400 0.006 0.000 2.026 62 K HA -0.139 4.183 4.320 0.002 0.000 0.208 62 K C 1.825 178.416 176.600 -0.015 0.000 1.048 62 K CA 1.210 57.486 56.287 -0.018 0.000 0.929 62 K CB -0.192 32.316 32.500 0.013 0.000 0.713 62 K HN 0.159 nan 8.250 nan 0.000 0.439 63 K N 0.669 121.071 120.400 0.002 0.000 2.097 63 K HA -0.045 4.276 4.320 0.002 0.000 0.206 63 K C 2.175 178.775 176.600 0.001 0.000 1.049 63 K CA 1.179 57.469 56.287 0.004 0.000 0.933 63 K CB -0.124 32.383 32.500 0.011 0.000 0.717 63 K HN 0.140 nan 8.250 nan 0.000 0.442 64 A N 1.091 123.911 122.820 0.001 0.000 1.968 64 A HA -0.068 4.254 4.320 0.002 0.000 0.217 64 A C 2.029 179.606 177.584 -0.012 0.000 1.169 64 A CA 0.955 52.992 52.037 0.000 0.000 0.638 64 A CB -0.401 18.606 19.000 0.012 0.000 0.812 64 A HN 0.145 nan 8.150 nan 0.000 0.446 65 I N -0.308 120.242 120.570 -0.033 0.000 2.252 65 I HA -0.191 3.980 4.170 0.002 0.000 0.245 65 I C 2.385 178.488 176.117 -0.022 0.000 1.102 65 I CA 1.105 62.375 61.300 -0.050 0.000 1.385 65 I CB -0.303 37.621 38.000 -0.127 0.000 1.064 65 I HN 0.283 nan 8.210 nan 0.000 0.414 66 E N 0.679 120.870 120.200 -0.015 0.000 2.077 66 E HA -0.250 4.101 4.350 0.002 0.000 0.193 66 E C 2.158 178.764 176.600 0.011 0.000 0.989 66 E CA 1.031 57.432 56.400 0.002 0.000 0.800 66 E CB -0.412 29.290 29.700 0.004 0.000 0.746 66 E HN 0.428 nan 8.360 nan 0.000 0.452 67 R N 0.335 120.839 120.500 0.007 0.000 2.091 67 R HA -0.159 4.182 4.340 0.002 0.000 0.238 67 R C 2.359 178.667 176.300 0.014 0.000 1.136 67 R CA 1.814 57.920 56.100 0.009 0.000 0.959 67 R CB -0.214 30.089 30.300 0.005 0.000 0.856 67 R HN 0.072 nan 8.270 nan 0.000 0.437 68 M N 0.998 120.605 119.600 0.011 0.000 2.159 68 M HA -0.115 4.367 4.480 0.002 0.000 0.263 68 M C 1.581 177.905 176.300 0.040 0.000 1.063 68 M CA 1.801 57.111 55.300 0.016 0.000 1.110 68 M CB 0.099 32.702 32.600 0.005 0.000 1.374 68 M HN 0.009 nan 8.290 nan 0.000 0.411 69 K N -0.280 120.146 120.400 0.044 0.000 2.211 69 K HA -0.119 4.202 4.320 0.002 0.000 0.203 69 K C 1.479 178.137 176.600 0.097 0.000 1.050 69 K CA 1.254 57.588 56.287 0.079 0.000 0.945 69 K CB -0.203 32.334 32.500 0.062 0.000 0.732 69 K HN 0.367 nan 8.250 nan 0.000 0.451 70 D N 0.221 120.656 120.400 0.058 0.000 2.084 70 D HA -0.108 4.533 4.640 0.002 0.000 0.196 70 D C 1.856 178.179 176.300 0.037 0.000 0.985 70 D CA 1.391 55.416 54.000 0.043 0.000 0.826 70 D CB -0.457 40.358 40.800 0.025 0.000 0.978 70 D HN 0.066 nan 8.370 nan 0.000 0.456 71 T N 1.246 115.820 114.554 0.035 0.000 2.720 71 T HA -0.080 4.271 4.350 0.002 0.000 0.268 71 T C 2.193 176.923 174.700 0.049 0.000 1.037 71 T CA 0.634 62.752 62.100 0.030 0.000 1.144 71 T CB -0.270 68.611 68.868 0.022 0.000 0.864 71 T HN 0.112 nan 8.240 nan 0.000 0.444 72 L N 0.397 121.670 121.223 0.083 0.000 2.056 72 L HA -0.031 4.311 4.340 0.002 0.000 0.207 72 L C 2.874 179.821 176.870 0.129 0.000 1.078 72 L CA 1.262 56.180 54.840 0.131 0.000 0.749 72 L CB -0.523 41.640 42.059 0.172 0.000 0.901 72 L HN 0.167 nan 8.230 nan 0.000 0.433 73 R N 0.873 121.425 120.500 0.087 0.000 2.073 73 R HA -0.175 4.167 4.340 0.002 0.000 0.234 73 R C 2.309 178.545 176.300 -0.107 0.000 1.134 73 R CA 1.552 57.551 56.100 -0.168 0.000 0.952 73 R CB -0.249 29.970 30.300 -0.134 0.000 0.850 73 R HN 0.257 nan 8.270 nan 0.000 0.433 74 I N 0.778 121.324 120.570 -0.039 0.000 2.127 74 I HA -0.310 3.861 4.170 0.002 0.000 0.241 74 I C 2.442 178.538 176.117 -0.034 0.000 1.075 74 I CA 2.072 63.349 61.300 -0.039 0.000 1.334 74 I CB -0.580 37.408 38.000 -0.019 0.000 1.040 74 I HN 0.436 nan 8.210 nan 0.000 0.405 75 T N -1.126 113.431 114.554 0.004 0.000 2.759 75 T HA -0.307 4.044 4.350 0.002 0.000 0.269 75 T C 1.785 176.488 174.700 0.006 0.000 1.042 75 T CA 1.675 63.784 62.100 0.015 0.000 1.140 75 T CB -0.876 68.024 68.868 0.053 0.000 0.864 75 T HN 0.430 nan 8.240 nan 0.000 0.455 76 Y N 2.162 122.413 120.300 -0.082 0.000 2.114 76 Y HA 0.163 4.714 4.550 0.002 0.000 0.284 76 Y C 2.211 178.040 175.900 -0.119 0.000 1.119 76 Y CA 0.750 58.788 58.100 -0.104 0.000 1.108 76 Y CB -0.641 37.734 38.460 -0.141 0.000 0.995 76 Y HN 0.093 nan 8.280 nan 0.000 0.491 77 L N 0.085 121.125 121.223 -0.305 0.000 2.197 77 L HA -0.254 4.087 4.340 0.002 0.000 0.215 77 L C 2.081 178.779 176.870 -0.286 0.000 1.095 77 L CA 2.156 56.797 54.840 -0.331 0.000 0.764 77 L CB -0.908 41.055 42.059 -0.162 0.000 0.897 77 L HN 0.528 nan 8.230 nan 0.000 0.436 78 T N -5.359 109.068 114.554 -0.211 0.000 3.054 78 T HA 0.111 4.462 4.350 0.002 0.000 0.255 78 T C 0.618 175.235 174.700 -0.137 0.000 1.035 78 T CA -0.163 61.848 62.100 -0.148 0.000 0.941 78 T CB 0.219 69.033 68.868 -0.089 0.000 1.026 78 T HN 0.396 nan 8.240 nan 0.000 0.533 79 E N 0.970 121.065 120.200 -0.175 0.000 2.637 79 E HA -0.141 4.210 4.350 0.002 0.000 0.265 79 E C -0.761 175.810 176.600 -0.048 0.000 1.073 79 E CA 0.420 56.750 56.400 -0.118 0.000 0.778 79 E CB -2.486 27.145 29.700 -0.115 0.000 1.362 79 E HN 0.528 nan 8.360 nan 0.000 0.413 80 T N 1.182 115.717 114.554 -0.033 0.000 2.901 80 T HA 0.155 4.506 4.350 0.002 0.000 0.301 80 T C 0.498 175.214 174.700 0.027 0.000 1.012 80 T CA -0.040 62.057 62.100 -0.005 0.000 1.135 80 T CB 0.878 69.745 68.868 -0.002 0.000 0.936 80 T HN 0.069 nan 8.240 nan 0.000 0.539 81 K N 3.097 123.516 120.400 0.030 0.000 2.312 81 K HA 0.351 4.672 4.320 0.002 0.000 0.287 81 K C 0.018 176.651 176.600 0.056 0.000 1.062 81 K CA -0.260 56.059 56.287 0.053 0.000 0.934 81 K CB 0.671 33.194 32.500 0.037 0.000 1.027 81 K HN 0.512 nan 8.250 nan 0.000 0.478 82 I N 2.009 122.635 120.570 0.094 0.000 2.612 82 I HA -0.024 4.147 4.170 0.002 0.000 0.295 82 I C 1.055 177.184 176.117 0.020 0.000 1.011 82 I CA 0.089 61.430 61.300 0.067 0.000 1.326 82 I CB 1.345 39.422 38.000 0.128 0.000 1.427 82 I HN 0.736 nan 8.210 nan 0.000 0.537 83 D N 3.414 123.804 120.400 -0.016 0.000 2.652 83 D HA 0.140 4.782 4.640 0.002 0.000 0.261 83 D C -0.130 176.131 176.300 -0.065 0.000 1.024 83 D CA 1.129 55.109 54.000 -0.032 0.000 0.958 83 D CB 0.619 41.403 40.800 -0.027 0.000 1.113 83 D HN 0.380 nan 8.370 nan 0.000 0.471 84 K N -0.245 120.106 120.400 -0.083 0.000 2.502 84 K HA 0.540 4.861 4.320 0.002 0.000 0.257 84 K C -1.249 175.267 176.600 -0.140 0.000 0.938 84 K CA -0.691 55.535 56.287 -0.102 0.000 0.819 84 K CB 2.737 35.191 32.500 -0.076 0.000 1.333 84 K HN -0.012 nan 8.250 nan 0.000 0.434 85 L N 0.886 122.005 121.223 -0.173 0.000 2.354 85 L HA 0.586 4.927 4.340 0.002 0.000 0.269 85 L C -0.890 175.888 176.870 -0.153 0.000 1.005 85 L CA -1.132 53.567 54.840 -0.235 0.000 0.819 85 L CB 2.069 43.839 42.059 -0.481 0.000 1.311 85 L HN 0.681 nan 8.230 nan 0.000 0.423 86 c N 3.829 122.315 118.600 -0.190 0.000 2.319 86 c HA 0.833 5.405 4.570 0.002 0.000 0.323 86 c C -0.226 173.716 174.090 -0.246 0.000 1.277 86 c CA -0.407 55.809 56.329 -0.188 0.000 1.517 86 c CB 0.303 42.667 42.510 -0.243 0.000 2.206 86 c HN 0.619 nan 8.230 nan 0.000 0.486 87 V N 3.655 123.501 119.914 -0.113 0.000 2.962 87 V HA 0.707 4.828 4.120 0.002 0.000 0.313 87 V C -0.941 175.158 176.094 0.007 0.000 1.099 87 V CA -0.801 61.463 62.300 -0.059 0.000 0.971 87 V CB 1.773 33.725 31.823 0.214 0.000 1.028 87 V HN 0.898 nan 8.190 nan 0.000 0.430 88 W N 4.046 125.408 121.300 0.103 0.000 2.416 88 W HA 0.313 4.973 4.660 0.000 0.000 0.318 88 W C 0.722 177.311 176.519 0.117 0.000 1.150 88 W CA -0.299 57.101 57.345 0.091 0.000 1.392 88 W CB 0.782 30.284 29.460 0.070 0.000 1.311 88 W HN 1.018 nan 8.180 nan 0.000 0.436 89 N N 1.014 119.901 118.700 0.312 0.000 2.501 89 N HA -0.174 4.567 4.740 0.002 0.000 0.195 89 N C 0.260 175.876 175.510 0.176 0.000 1.213 89 N CA 0.175 53.368 53.050 0.238 0.000 0.864 89 N CB -0.761 37.847 38.487 0.202 0.000 0.999 89 N HN 0.522 nan 8.380 nan 0.000 0.454 90 N N -0.407 118.400 118.700 0.178 0.000 2.451 90 N HA 0.105 4.846 4.740 0.002 0.000 0.264 90 N C -0.656 174.901 175.510 0.078 0.000 1.167 90 N CA -0.549 52.564 53.050 0.105 0.000 0.898 90 N CB 0.304 38.838 38.487 0.078 0.000 1.176 90 N HN -0.091 nan 8.380 nan 0.000 0.507 91 K N 0.010 120.471 120.400 0.100 0.000 2.533 91 K HA 0.397 4.718 4.320 0.002 0.000 0.272 91 K C -1.267 175.374 176.600 0.068 0.000 0.985 91 K CA -0.545 55.788 56.287 0.076 0.000 0.876 91 K CB 2.135 34.699 32.500 0.107 0.000 1.452 91 K HN -0.020 nan 8.250 nan 0.000 0.439 92 T N 2.794 117.373 114.554 0.041 0.000 3.031 92 T HA 0.364 4.715 4.350 0.002 0.000 0.305 92 T C -2.322 172.381 174.700 0.004 0.000 0.985 92 T CA -1.066 61.044 62.100 0.016 0.000 1.008 92 T CB 1.637 70.508 68.868 0.005 0.000 1.005 92 T HN 0.393 nan 8.240 nan 0.000 0.444 93 P HA 0.196 nan 4.420 nan 0.000 0.273 93 P C -0.097 177.216 177.300 0.021 0.000 1.250 93 P CA -0.572 62.502 63.100 -0.042 0.000 0.793 93 P CB 0.677 32.321 31.700 -0.092 0.000 1.011 94 N N -0.447 118.258 118.700 0.008 0.000 2.345 94 N HA 0.036 4.777 4.740 0.002 0.000 0.243 94 N C 0.175 175.843 175.510 0.263 0.000 1.246 94 N CA 0.346 53.494 53.050 0.163 0.000 0.863 94 N CB 0.220 38.835 38.487 0.213 0.000 1.096 94 N HN 0.326 nan 8.380 nan 0.000 0.446 95 S N 1.903 117.796 115.700 0.321 0.000 2.462 95 S HA 0.354 4.825 4.470 0.002 0.000 0.294 95 S C -0.019 174.775 174.600 0.323 0.000 1.144 95 S CA -0.816 57.601 58.200 0.362 0.000 1.088 95 S CB 0.420 63.882 63.200 0.438 0.000 1.009 95 S HN 0.304 nan 8.310 nan 0.000 0.484 96 I N 4.499 125.188 120.570 0.199 0.000 2.533 96 I HA 0.177 4.348 4.170 0.002 0.000 0.284 96 I C 1.086 177.087 176.117 -0.193 0.000 1.109 96 I CA -0.165 61.126 61.300 -0.015 0.000 1.412 96 I CB 1.108 39.095 38.000 -0.021 0.000 1.396 96 I HN 0.860 nan 8.210 nan 0.000 0.543 97 A N 5.494 128.016 122.820 -0.496 0.000 1.969 97 A HA 0.699 5.020 4.320 0.002 0.000 0.205 97 A C 0.795 178.123 177.584 -0.427 0.000 1.364 97 A CA 0.713 52.275 52.037 -0.792 0.000 0.756 97 A CB 0.203 18.383 19.000 -1.367 0.000 0.988 97 A HN 0.715 nan 8.150 nan 0.000 0.490 98 A N -1.146 121.471 122.820 -0.337 0.000 2.530 98 A HA 0.806 5.127 4.320 0.002 0.000 0.288 98 A C -1.090 176.389 177.584 -0.174 0.000 1.172 98 A CA -0.330 51.576 52.037 -0.219 0.000 0.733 98 A CB 1.025 19.901 19.000 -0.207 0.000 1.320 98 A HN 0.854 nan 8.150 nan 0.000 0.419 99 I N -0.019 120.478 120.570 -0.123 0.000 2.908 99 I HA 0.621 4.792 4.170 0.002 0.000 0.300 99 I C -1.012 175.063 176.117 -0.071 0.000 1.385 99 I CA -0.174 61.066 61.300 -0.101 0.000 1.004 99 I CB 2.282 40.238 38.000 -0.074 0.000 1.309 99 I HN 1.055 nan 8.210 nan 0.000 0.449 100 S N 6.827 122.490 115.700 -0.062 0.000 2.546 100 S HA 0.817 5.288 4.470 0.002 0.000 0.274 100 S C -1.109 173.474 174.600 -0.029 0.000 1.121 100 S CA -0.857 57.316 58.200 -0.043 0.000 0.887 100 S CB 2.060 65.232 63.200 -0.047 0.000 1.094 100 S HN 0.628 nan 8.310 nan 0.000 0.474 101 M N 1.895 121.484 119.600 -0.018 0.000 2.446 101 M HA 0.595 5.076 4.480 0.002 0.000 0.294 101 M C -0.989 175.306 176.300 -0.009 0.000 1.158 101 M CA -0.667 54.627 55.300 -0.008 0.000 0.899 101 M CB 2.693 35.292 32.600 -0.001 0.000 1.687 101 M HN 0.567 nan 8.290 nan 0.000 0.455 102 K N 1.780 122.177 120.400 -0.006 0.000 2.427 102 K HA 0.543 4.865 4.320 0.002 0.000 0.252 102 K C -1.601 174.997 176.600 -0.003 0.000 0.931 102 K CA -0.474 55.810 56.287 -0.006 0.000 0.793 102 K CB 2.995 35.490 32.500 -0.008 0.000 1.211 102 K HN 0.844 nan 8.250 nan 0.000 0.426 103 N N 0.000 118.698 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.741 4.740 0.002 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667