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 1hx5_1_E DATA FIRST_RESID 5 DATA SEQUENCE IKPLEDKILV QAXXXXXTTA SGLVIPXXXX XXPQEGTVVA VGPGRWDEDG DATA SEQUENCE EKRIPLDVAE GDTVIYSKYG GTEIKYNGEE YLILSARDVL AVV 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.026 176.117 -0.152 0.000 1.063 5 I CA 0.000 61.185 61.300 -0.192 0.000 1.566 5 I CB 0.000 37.854 38.000 -0.244 0.000 1.214 6 K N 6.300 126.634 120.400 -0.110 0.000 2.334 6 K HA 0.533 4.853 4.320 -0.000 0.000 0.265 6 K C -2.538 174.018 176.600 -0.073 0.000 1.039 6 K CA -1.673 54.562 56.287 -0.087 0.000 0.920 6 K CB 0.999 33.459 32.500 -0.067 0.000 1.160 6 K HN 0.107 nan 8.250 nan 0.000 0.451 7 P HA -0.039 nan 4.420 nan 0.000 0.264 7 P C -0.631 176.640 177.300 -0.048 0.000 1.193 7 P CA -0.324 62.739 63.100 -0.062 0.000 0.763 7 P CB 0.382 32.042 31.700 -0.067 0.000 0.810 8 L N 2.982 124.185 121.223 -0.034 0.000 2.418 8 L HA 0.136 4.476 4.340 -0.000 0.000 0.265 8 L C 0.690 177.547 176.870 -0.022 0.000 1.143 8 L CA -0.345 54.483 54.840 -0.019 0.000 0.809 8 L CB -0.236 41.821 42.059 -0.003 0.000 1.124 8 L HN 0.535 nan 8.230 nan 0.000 0.456 9 E N 1.084 121.273 120.200 -0.019 0.000 3.666 9 E HA -0.256 4.094 4.350 -0.000 0.000 0.292 9 E C 0.232 176.810 176.600 -0.037 0.000 0.764 9 E CA 0.885 57.261 56.400 -0.040 0.000 1.027 9 E CB -0.326 29.367 29.700 -0.011 0.000 0.873 9 E HN 0.674 nan 8.360 nan 0.000 0.551 10 D N 1.224 121.590 120.400 -0.056 0.000 2.034 10 D HA -0.178 4.462 4.640 -0.000 0.000 0.191 10 D C -0.587 175.692 176.300 -0.036 0.000 1.386 10 D CA 1.877 55.852 54.000 -0.043 0.000 1.458 10 D CB -0.646 40.140 40.800 -0.024 0.000 1.379 10 D HN 0.460 nan 8.370 nan 0.000 0.579 11 K N 0.983 121.361 120.400 -0.036 0.000 2.138 11 K HA 0.617 4.937 4.320 -0.000 0.000 0.251 11 K C 0.802 177.371 176.600 -0.053 0.000 1.015 11 K CA -0.282 55.981 56.287 -0.040 0.000 0.917 11 K CB 0.606 33.083 32.500 -0.039 0.000 1.021 11 K HN 0.625 nan 8.250 nan 0.000 0.485 12 I N -1.323 119.210 120.570 -0.063 0.000 2.607 12 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 12 I C -1.436 174.627 176.117 -0.090 0.000 1.129 12 I CA -1.261 59.995 61.300 -0.073 0.000 1.042 12 I CB 1.760 39.719 38.000 -0.068 0.000 1.242 12 I HN 0.290 nan 8.210 nan 0.000 0.421 13 L N 7.677 128.844 121.223 -0.092 0.000 2.278 13 L HA 0.562 4.902 4.340 -0.000 0.000 0.287 13 L C -0.830 175.998 176.870 -0.070 0.000 1.072 13 L CA 0.012 54.792 54.840 -0.100 0.000 0.819 13 L CB 1.218 43.184 42.059 -0.155 0.000 1.176 13 L HN 0.550 nan 8.230 nan 0.000 0.435 14 V N 5.034 124.919 119.914 -0.048 0.000 2.581 14 V HA 0.393 4.513 4.120 -0.000 0.000 0.303 14 V C -0.168 176.028 176.094 0.169 0.000 1.041 14 V CA -0.689 61.600 62.300 -0.018 0.000 0.907 14 V CB 1.664 33.338 31.823 -0.249 0.000 0.994 14 V HN 0.775 nan 8.190 nan 0.000 0.442 15 Q N 2.711 122.645 119.800 0.224 0.000 2.303 15 Q HA 0.663 5.003 4.340 -0.000 0.000 0.257 15 Q C 0.058 176.123 176.000 0.108 0.000 0.941 15 Q CA -0.430 55.519 55.803 0.244 0.000 0.931 15 Q CB 1.495 30.393 28.738 0.267 0.000 1.215 15 Q HN 0.952 nan 8.270 nan 0.000 0.437 23 T N 1.787 116.326 114.554 -0.025 0.000 2.855 23 T HA 0.582 4.932 4.350 -0.000 0.000 0.281 23 T C 1.487 176.178 174.700 -0.015 0.000 1.007 23 T CA -0.033 62.053 62.100 -0.023 0.000 1.009 23 T CB 1.552 70.402 68.868 -0.031 0.000 0.983 23 T HN 0.796 nan 8.240 nan 0.000 0.455 24 A N 2.127 124.941 122.820 -0.011 0.000 2.204 24 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 24 A C 2.303 179.886 177.584 -0.003 0.000 1.165 24 A CA 1.944 53.977 52.037 -0.006 0.000 0.671 24 A CB -0.563 18.436 19.000 -0.002 0.000 0.792 24 A HN 0.664 nan 8.150 nan 0.000 0.473 25 S N -1.989 113.708 115.700 -0.005 0.000 2.458 25 S HA 0.333 4.802 4.470 -0.000 0.000 0.223 25 S C 1.261 175.859 174.600 -0.004 0.000 1.019 25 S CA 1.395 59.594 58.200 -0.002 0.000 0.937 25 S CB -0.092 63.106 63.200 -0.003 0.000 0.788 25 S HN 1.795 nan 8.310 nan 0.000 0.511 26 G N 0.688 109.483 108.800 -0.008 0.000 2.181 26 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.152 26 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.152 26 G C -0.482 174.412 174.900 -0.010 0.000 1.026 26 G CA -0.209 44.887 45.100 -0.008 0.000 0.699 26 G HN 0.423 nan 8.290 nan 0.000 0.497 27 L N 0.305 121.519 121.223 -0.014 0.000 2.386 27 L HA 0.698 5.038 4.340 -0.000 0.000 0.271 27 L C 0.094 176.950 176.870 -0.023 0.000 0.993 27 L CA -1.423 53.407 54.840 -0.018 0.000 0.819 27 L CB 2.451 44.497 42.059 -0.021 0.000 1.294 27 L HN -0.060 nan 8.230 nan 0.000 0.414 28 V N 4.439 124.340 119.914 -0.022 0.000 2.350 28 V HA 0.365 4.485 4.120 -0.000 0.000 0.276 28 V C 0.179 176.255 176.094 -0.029 0.000 1.028 28 V CA -0.215 62.071 62.300 -0.024 0.000 0.860 28 V CB 1.454 33.266 31.823 -0.018 0.000 0.990 28 V HN 0.496 nan 8.190 nan 0.000 0.453 29 I N 6.592 127.139 120.570 -0.038 0.000 2.361 29 I HA 0.319 4.489 4.170 -0.000 0.000 0.282 29 I C -1.387 174.705 176.117 -0.041 0.000 1.075 29 I CA -1.258 60.015 61.300 -0.046 0.000 1.205 29 I CB 1.086 39.044 38.000 -0.070 0.000 1.406 29 I HN 0.544 nan 8.210 nan 0.000 0.481 38 Q N 0.893 120.380 119.800 -0.522 0.000 2.286 38 Q HA 0.612 4.952 4.340 -0.000 0.000 0.250 38 Q C -0.771 174.823 176.000 -0.677 0.000 1.021 38 Q CA -0.820 54.675 55.803 -0.514 0.000 0.930 38 Q CB 2.461 30.934 28.738 -0.440 0.000 1.266 38 Q HN 0.550 nan 8.270 nan 0.000 0.491 39 E N -1.052 118.943 120.200 -0.341 0.000 2.299 39 E HA 0.716 5.066 4.350 -0.000 0.000 0.265 39 E C -1.243 175.397 176.600 0.066 0.000 0.911 39 E CA -0.721 55.589 56.400 -0.151 0.000 0.789 39 E CB 1.901 31.559 29.700 -0.071 0.000 1.246 39 E HN 0.720 nan 8.360 nan 0.000 0.427 40 G N 0.506 109.433 108.800 0.211 0.000 2.488 40 G HA2 0.342 4.302 3.960 -0.000 0.000 0.301 40 G HA3 0.342 4.302 3.960 -0.000 0.000 0.301 40 G C -1.422 173.578 174.900 0.166 0.000 1.339 40 G CA -0.562 44.681 45.100 0.238 0.000 0.803 40 G HN 0.384 nan 8.290 nan 0.000 0.482 41 T N 0.729 115.359 114.554 0.127 0.000 2.786 41 T HA 0.479 4.829 4.350 -0.000 0.000 0.283 41 T C 0.176 174.923 174.700 0.079 0.000 0.992 41 T CA -0.217 61.938 62.100 0.092 0.000 0.954 41 T CB 1.399 70.316 68.868 0.081 0.000 0.934 41 T HN 0.531 nan 8.240 nan 0.000 0.440 42 V N 5.016 124.960 119.914 0.050 0.000 2.493 42 V HA 0.040 4.160 4.120 -0.000 0.000 0.292 42 V C 1.134 177.239 176.094 0.018 0.000 1.016 42 V CA 0.339 62.650 62.300 0.018 0.000 1.097 42 V CB 0.786 32.611 31.823 0.004 0.000 0.947 42 V HN 0.812 nan 8.190 nan 0.000 0.479 43 V N 3.847 123.764 119.914 0.005 0.000 3.621 43 V HA 0.537 4.657 4.120 -0.000 0.000 0.263 43 V C 0.669 176.728 176.094 -0.058 0.000 1.272 43 V CA 1.046 63.339 62.300 -0.012 0.000 1.080 43 V CB 0.413 32.227 31.823 -0.015 0.000 0.816 43 V HN 0.982 nan 8.190 nan 0.000 0.451 44 A N -0.766 122.013 122.820 -0.069 0.000 2.605 44 A HA 0.755 5.075 4.320 -0.000 0.000 0.294 44 A C -1.667 175.876 177.584 -0.069 0.000 1.062 44 A CA -0.328 51.662 52.037 -0.079 0.000 0.682 44 A CB 1.930 20.861 19.000 -0.115 0.000 1.278 44 A HN -0.078 nan 8.150 nan 0.000 0.410 45 V N 0.408 120.284 119.914 -0.063 0.000 2.971 45 V HA 0.767 4.887 4.120 -0.000 0.000 0.309 45 V C 0.796 176.853 176.094 -0.062 0.000 1.130 45 V CA 0.128 62.392 62.300 -0.059 0.000 0.964 45 V CB 2.363 34.156 31.823 -0.049 0.000 1.029 45 V HN 1.614 nan 8.190 nan 0.000 0.427 46 G N 2.676 111.438 108.800 -0.064 0.000 2.537 46 G HA2 0.532 4.492 3.960 -0.000 0.000 0.297 46 G HA3 0.532 4.492 3.960 -0.000 0.000 0.297 46 G C -1.975 172.874 174.900 -0.085 0.000 1.310 46 G CA -0.967 44.092 45.100 -0.068 0.000 1.027 46 G HN 0.567 nan 8.290 nan 0.000 0.505 47 P HA 0.175 nan 4.420 nan 0.000 0.215 47 P C 0.811 177.991 177.300 -0.201 0.000 1.157 47 P CA 1.691 64.696 63.100 -0.158 0.000 0.859 47 P CB 0.047 31.639 31.700 -0.181 0.000 0.786 48 G N -1.225 107.464 108.800 -0.185 0.000 2.459 48 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.685 48 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.685 48 G C -1.243 173.526 174.900 -0.219 0.000 1.303 48 G CA -1.114 43.879 45.100 -0.180 0.000 0.907 48 G HN 0.084 nan 8.290 nan 0.000 0.632 49 R N -0.416 120.011 120.500 -0.123 0.000 2.489 49 R HA 0.251 4.591 4.340 -0.000 0.000 0.287 49 R C 0.191 176.447 176.300 -0.073 0.000 1.053 49 R CA -0.005 56.067 56.100 -0.046 0.000 1.036 49 R CB 0.506 30.810 30.300 0.008 0.000 0.966 49 R HN 0.508 nan 8.270 nan 0.000 0.432 50 W N 1.187 122.483 121.300 -0.006 0.000 2.148 50 W HA -0.001 4.659 4.660 -0.000 0.000 0.347 50 W C 1.222 177.738 176.519 -0.004 0.000 1.288 50 W CA 0.585 57.926 57.345 -0.005 0.000 1.252 50 W CB 0.182 29.638 29.460 -0.006 0.000 1.156 50 W HN 0.679 nan 8.180 nan 0.000 0.580 51 D N 1.328 121.942 120.400 0.357 0.000 2.354 51 D HA -0.029 4.611 4.640 -0.000 0.000 0.238 51 D C 0.998 177.401 176.300 0.172 0.000 1.250 51 D CA -0.112 54.003 54.000 0.192 0.000 0.911 51 D CB 0.512 41.408 40.800 0.159 0.000 1.163 51 D HN 0.574 nan 8.370 nan 0.000 0.456 52 E N -0.523 119.737 120.200 0.099 0.000 2.153 52 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 52 E C 2.260 178.887 176.600 0.045 0.000 0.988 52 E CA 1.470 57.909 56.400 0.066 0.000 0.811 52 E CB -0.766 28.959 29.700 0.042 0.000 0.746 52 E HN 0.797 nan 8.360 nan 0.000 0.466 53 D N -0.720 119.710 120.400 0.050 0.000 2.347 53 D HA 0.104 4.744 4.640 -0.000 0.000 0.215 53 D C 1.566 177.866 176.300 -0.000 0.000 0.976 53 D CA 1.145 55.159 54.000 0.023 0.000 0.884 53 D CB -0.432 40.386 40.800 0.030 0.000 0.915 53 D HN 0.233 nan 8.370 nan 0.000 0.526 54 G N 0.490 109.312 108.800 0.038 0.000 2.184 54 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.264 54 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.264 54 G C 1.086 175.981 174.900 -0.008 0.000 0.975 54 G CA 1.358 46.399 45.100 -0.099 0.000 0.642 54 G HN 0.809 nan 8.290 nan 0.000 0.536 55 E N 0.548 120.839 120.200 0.153 0.000 2.023 55 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 55 E C 1.246 178.091 176.600 0.409 0.000 1.003 55 E CA 1.308 57.821 56.400 0.187 0.000 0.809 55 E CB -0.214 29.557 29.700 0.118 0.000 0.755 55 E HN 0.756 nan 8.360 nan 0.000 0.449 56 K N -0.361 120.305 120.400 0.443 0.000 2.495 56 K HA 0.537 4.857 4.320 -0.000 0.000 0.268 56 K C -0.963 175.644 176.600 0.011 0.000 1.008 56 K CA -1.092 55.354 56.287 0.265 0.000 0.882 56 K CB 1.729 34.279 32.500 0.083 0.000 1.443 56 K HN -0.153 nan 8.250 nan 0.000 0.447 57 R N 0.752 120.939 120.500 -0.522 0.000 2.486 57 R HA 0.431 4.771 4.340 -0.000 0.000 0.286 57 R C -0.254 175.887 176.300 -0.264 0.000 0.999 57 R CA -0.691 55.055 56.100 -0.590 0.000 0.993 57 R CB 0.834 30.625 30.300 -0.849 0.000 1.084 57 R HN 0.473 nan 8.270 nan 0.000 0.487 58 I N 3.896 124.357 120.570 -0.182 0.000 2.395 58 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 58 I C -1.963 174.083 176.117 -0.118 0.000 1.023 58 I CA -2.216 59.020 61.300 -0.106 0.000 1.350 58 I CB 1.150 39.113 38.000 -0.061 0.000 1.409 58 I HN 0.268 nan 8.210 nan 0.000 0.507 59 P HA 0.356 nan 4.420 nan 0.000 0.281 59 P C -0.755 176.509 177.300 -0.061 0.000 1.249 59 P CA -0.539 62.510 63.100 -0.086 0.000 0.810 59 P CB 0.738 32.394 31.700 -0.073 0.000 1.008 60 L N 1.654 122.842 121.223 -0.058 0.000 2.418 60 L HA 0.269 4.609 4.340 -0.000 0.000 0.265 60 L C 0.884 177.736 176.870 -0.030 0.000 1.143 60 L CA -0.230 54.586 54.840 -0.041 0.000 0.809 60 L CB 0.305 42.339 42.059 -0.042 0.000 1.124 60 L HN 0.300 nan 8.230 nan 0.000 0.456 61 D N 1.111 121.500 120.400 -0.019 0.000 2.358 61 D HA 0.116 4.756 4.640 -0.000 0.000 0.224 61 D C -0.003 176.293 176.300 -0.007 0.000 1.123 61 D CA 0.361 54.354 54.000 -0.012 0.000 0.833 61 D CB 0.497 41.294 40.800 -0.006 0.000 0.946 61 D HN 0.287 nan 8.370 nan 0.000 0.505 62 V N -2.639 117.269 119.914 -0.010 0.000 2.864 62 V HA 0.953 5.072 4.120 -0.000 0.000 0.314 62 V C -0.533 175.553 176.094 -0.013 0.000 1.073 62 V CA -1.024 61.273 62.300 -0.005 0.000 0.956 62 V CB 2.046 33.870 31.823 0.001 0.000 1.023 62 V HN -0.001 nan 8.190 nan 0.000 0.435 63 A N 2.048 124.863 122.820 -0.009 0.000 2.530 63 A HA 0.754 5.074 4.320 -0.000 0.000 0.288 63 A C -0.401 177.178 177.584 -0.008 0.000 1.172 63 A CA -0.968 51.060 52.037 -0.014 0.000 0.733 63 A CB 1.094 20.086 19.000 -0.013 0.000 1.320 63 A HN 0.967 nan 8.150 nan 0.000 0.419 64 E N 0.005 120.198 120.200 -0.012 0.000 2.529 64 E HA 0.300 4.650 4.350 -0.000 0.000 0.259 64 E C 1.045 177.648 176.600 0.005 0.000 0.966 64 E CA 1.146 57.542 56.400 -0.006 0.000 0.937 64 E CB 0.140 29.834 29.700 -0.010 0.000 0.923 64 E HN 1.675 nan 8.360 nan 0.000 0.468 65 G N 3.268 112.077 108.800 0.015 0.000 2.241 65 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 65 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 65 G C 0.044 174.959 174.900 0.025 0.000 0.998 65 G CA 0.014 45.128 45.100 0.022 0.000 0.621 65 G HN 0.619 nan 8.290 nan 0.000 0.519 66 D N 1.357 121.770 120.400 0.022 0.000 2.488 66 D HA 0.373 5.013 4.640 -0.000 0.000 0.238 66 D C 0.560 176.885 176.300 0.042 0.000 1.138 66 D CA 1.308 55.325 54.000 0.027 0.000 0.873 66 D CB 1.208 42.021 40.800 0.023 0.000 1.183 66 D HN 0.197 nan 8.370 nan 0.000 0.458 67 T N 1.530 116.110 114.554 0.043 0.000 2.733 67 T HA 0.453 4.803 4.350 -0.000 0.000 0.294 67 T C -0.267 174.473 174.700 0.068 0.000 0.956 67 T CA -0.752 61.383 62.100 0.058 0.000 0.987 67 T CB 0.115 69.010 68.868 0.045 0.000 0.920 67 T HN 0.192 nan 8.240 nan 0.000 0.470 68 V N 3.937 123.915 119.914 0.108 0.000 2.815 68 V HA 0.728 4.848 4.120 -0.000 0.000 0.314 68 V C -0.353 175.847 176.094 0.177 0.000 1.064 68 V CA -1.208 61.173 62.300 0.135 0.000 0.952 68 V CB 1.652 33.571 31.823 0.160 0.000 1.020 68 V HN 0.833 nan 8.190 nan 0.000 0.439 69 I N 4.436 125.075 120.570 0.116 0.000 2.336 69 I HA 0.660 4.830 4.170 -0.000 0.000 0.292 69 I C -0.502 175.674 176.117 0.099 0.000 0.991 69 I CA -0.428 60.875 61.300 0.005 0.000 1.227 69 I CB 1.254 39.240 38.000 -0.024 0.000 1.366 69 I HN 0.940 nan 8.210 nan 0.000 0.466 70 Y N 3.203 123.515 120.300 0.020 0.000 2.689 70 Y HA 0.730 5.280 4.550 -0.000 0.000 0.333 70 Y C -0.522 175.395 175.900 0.029 0.000 1.190 70 Y CA -1.371 56.747 58.100 0.030 0.000 1.063 70 Y CB 0.792 39.270 38.460 0.030 0.000 1.294 70 Y HN 0.477 nan 8.280 nan 0.000 0.466 71 S N -0.233 115.647 115.700 0.300 0.000 2.593 71 S HA 0.481 4.951 4.470 -0.000 0.000 0.297 71 S C -0.381 174.405 174.600 0.310 0.000 1.112 71 S CA -0.981 57.332 58.200 0.188 0.000 1.043 71 S CB 1.870 65.234 63.200 0.273 0.000 1.054 71 S HN 0.762 nan 8.310 nan 0.000 0.516 72 K N 0.027 120.484 120.400 0.095 0.000 2.404 72 K HA 0.140 4.460 4.320 -0.000 0.000 0.194 72 K C -0.691 175.943 176.600 0.057 0.000 1.023 72 K CA -0.097 56.256 56.287 0.110 0.000 1.094 72 K CB -0.281 32.249 32.500 0.049 0.000 0.841 72 K HN 0.580 nan 8.250 nan 0.000 0.523 73 Y N 1.553 121.902 120.300 0.081 0.000 2.895 73 Y HA -0.099 4.451 4.550 0.000 0.000 0.334 73 Y C 1.780 177.705 175.900 0.042 0.000 1.261 73 Y CA 1.180 59.311 58.100 0.051 0.000 1.560 73 Y CB 0.142 38.627 38.460 0.043 0.000 1.253 73 Y HN 0.431 nan 8.280 nan 0.000 0.582 74 G N 2.040 110.958 108.800 0.196 0.000 2.186 74 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.266 74 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.266 74 G C 0.599 175.544 174.900 0.075 0.000 0.982 74 G CA 0.087 45.255 45.100 0.113 0.000 0.670 74 G HN 1.173 nan 8.290 nan 0.000 0.533 75 G N -0.910 107.934 108.800 0.074 0.000 2.527 75 G HA2 0.520 4.480 3.960 -0.000 0.000 0.248 75 G HA3 0.520 4.480 3.960 -0.000 0.000 0.248 75 G C -0.038 174.882 174.900 0.034 0.000 1.231 75 G CA 0.704 45.829 45.100 0.042 0.000 0.838 75 G HN 0.653 nan 8.290 nan 0.000 0.570 76 T N 1.299 115.866 114.554 0.022 0.000 2.912 76 T HA 0.267 4.617 4.350 -0.000 0.000 0.326 76 T C -0.071 174.648 174.700 0.032 0.000 1.080 76 T CA -0.415 61.700 62.100 0.025 0.000 1.000 76 T CB 1.227 70.106 68.868 0.018 0.000 1.008 76 T HN 0.645 nan 8.240 nan 0.000 0.473 77 E N 4.113 124.336 120.200 0.038 0.000 2.338 77 E HA 0.464 4.814 4.350 -0.000 0.000 0.272 77 E C -0.435 176.202 176.600 0.061 0.000 1.029 77 E CA -0.525 55.905 56.400 0.051 0.000 0.872 77 E CB 0.556 30.280 29.700 0.041 0.000 1.015 77 E HN 0.736 nan 8.360 nan 0.000 0.417 78 I N 0.834 121.461 120.570 0.094 0.000 2.656 78 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 78 I C -1.520 174.693 176.117 0.161 0.000 1.144 78 I CA -1.007 60.359 61.300 0.110 0.000 1.038 78 I CB 1.985 40.043 38.000 0.097 0.000 1.244 78 I HN 0.316 nan 8.210 nan 0.000 0.420 79 K N 4.867 125.351 120.400 0.141 0.000 2.156 79 K HA 0.546 4.866 4.320 -0.000 0.000 0.254 79 K C -1.805 174.946 176.600 0.251 0.000 0.950 79 K CA -0.807 55.562 56.287 0.137 0.000 0.849 79 K CB 2.158 34.693 32.500 0.058 0.000 1.100 79 K HN 0.609 nan 8.250 nan 0.000 0.434 80 Y N 1.687 122.052 120.300 0.108 0.000 2.323 80 Y HA 0.139 4.689 4.550 -0.000 0.000 0.322 80 Y C -1.043 174.915 175.900 0.097 0.000 1.133 80 Y CA -0.918 57.262 58.100 0.133 0.000 1.093 80 Y CB 0.751 39.350 38.460 0.232 0.000 1.203 80 Y HN 0.899 nan 8.280 nan 0.000 0.427 81 N N 4.436 122.805 118.700 -0.552 0.000 2.714 81 N HA -0.219 4.520 4.740 -0.000 0.000 0.252 81 N C 0.931 176.302 175.510 -0.231 0.000 1.014 81 N CA 1.201 53.966 53.050 -0.476 0.000 0.735 81 N CB -0.872 37.185 38.487 -0.717 0.000 0.924 81 N HN 1.374 nan 8.380 nan 0.000 0.540 82 G N -1.752 106.961 108.800 -0.146 0.000 2.205 82 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.261 82 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.261 82 G C -0.087 174.742 174.900 -0.117 0.000 0.980 82 G CA 0.552 45.590 45.100 -0.104 0.000 0.632 82 G HN 0.412 nan 8.290 nan 0.000 0.533 83 E N 0.484 120.592 120.200 -0.152 0.000 2.222 83 E HA 0.552 4.902 4.350 -0.000 0.000 0.272 83 E C -0.289 176.094 176.600 -0.362 0.000 0.982 83 E CA -0.610 55.611 56.400 -0.297 0.000 0.842 83 E CB 1.536 30.978 29.700 -0.430 0.000 1.144 83 E HN 0.466 nan 8.360 nan 0.000 0.397 84 E N 2.253 122.204 120.200 -0.416 0.000 2.158 84 E HA 0.293 4.643 4.350 -0.000 0.000 0.271 84 E C -1.181 175.196 176.600 -0.371 0.000 0.911 84 E CA -0.373 55.869 56.400 -0.263 0.000 0.767 84 E CB 0.752 30.379 29.700 -0.121 0.000 1.120 84 E HN 0.402 nan 8.360 nan 0.000 0.405 85 Y N 2.782 123.107 120.300 0.042 0.000 2.509 85 Y HA 0.511 5.061 4.550 -0.000 0.000 0.341 85 Y C -0.147 175.752 175.900 -0.002 0.000 1.038 85 Y CA -1.078 57.034 58.100 0.020 0.000 1.089 85 Y CB 1.822 40.297 38.460 0.024 0.000 1.241 85 Y HN 0.338 nan 8.280 nan 0.000 0.468 86 L N 3.528 124.848 121.223 0.162 0.000 2.409 86 L HA 0.489 4.829 4.340 -0.000 0.000 0.272 86 L C -1.106 175.752 176.870 -0.021 0.000 0.980 86 L CA -0.518 54.345 54.840 0.038 0.000 0.826 86 L CB 1.871 43.912 42.059 -0.030 0.000 1.268 86 L HN 0.560 nan 8.230 nan 0.000 0.407 87 I N 5.617 126.175 120.570 -0.020 0.000 2.282 87 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 87 I C -0.253 175.833 176.117 -0.051 0.000 1.090 87 I CA -0.338 60.935 61.300 -0.044 0.000 1.231 87 I CB 0.383 38.365 38.000 -0.029 0.000 1.434 87 I HN 0.379 nan 8.210 nan 0.000 0.487 88 L N 3.076 124.247 121.223 -0.088 0.000 2.322 88 L HA 0.715 5.055 4.340 -0.000 0.000 0.269 88 L C 0.315 177.156 176.870 -0.047 0.000 1.012 88 L CA -0.672 54.128 54.840 -0.067 0.000 0.815 88 L CB 1.571 43.565 42.059 -0.108 0.000 1.295 88 L HN 0.375 nan 8.230 nan 0.000 0.438 89 S N 0.776 116.468 115.700 -0.014 0.000 2.592 89 S HA 0.467 4.937 4.470 -0.000 0.000 0.271 89 S C 1.300 175.896 174.600 -0.007 0.000 1.326 89 S CA 0.013 58.209 58.200 -0.008 0.000 1.024 89 S CB 1.425 64.630 63.200 0.008 0.000 0.921 89 S HN 0.938 nan 8.310 nan 0.000 0.527 90 A N 4.214 127.028 122.820 -0.011 0.000 2.024 90 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 90 A C 2.195 179.787 177.584 0.012 0.000 1.164 90 A CA 1.412 53.445 52.037 -0.006 0.000 0.643 90 A CB -0.625 18.367 19.000 -0.013 0.000 0.806 90 A HN 0.957 nan 8.150 nan 0.000 0.451 91 R N -0.288 120.222 120.500 0.017 0.000 2.249 91 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 91 R C 0.800 177.130 176.300 0.050 0.000 1.121 91 R CA 1.258 57.374 56.100 0.027 0.000 0.997 91 R CB -0.196 30.116 30.300 0.021 0.000 0.867 91 R HN 0.541 nan 8.270 nan 0.000 0.465 92 D N -0.125 120.314 120.400 0.065 0.000 2.271 92 D HA -0.011 4.628 4.640 -0.000 0.000 0.206 92 D C 0.251 176.640 176.300 0.148 0.000 0.967 92 D CA 0.517 54.587 54.000 0.116 0.000 0.867 92 D CB 0.319 41.189 40.800 0.117 0.000 0.960 92 D HN -0.068 nan 8.370 nan 0.000 0.509 93 V N 2.707 122.682 119.914 0.102 0.000 2.439 93 V HA 0.047 4.167 4.120 -0.000 0.000 0.271 93 V C 1.547 177.702 176.094 0.101 0.000 1.040 93 V CA 0.114 62.491 62.300 0.128 0.000 1.002 93 V CB 1.044 32.911 31.823 0.073 0.000 1.000 93 V HN 0.009 nan 8.190 nan 0.000 0.477 94 L N 3.777 125.066 121.223 0.111 0.000 2.408 94 L HA 0.605 4.945 4.340 -0.000 0.000 0.215 94 L C 0.915 177.816 176.870 0.052 0.000 1.081 94 L CA 0.751 55.633 54.840 0.071 0.000 0.840 94 L CB -0.133 41.963 42.059 0.063 0.000 1.002 94 L HN 0.719 nan 8.230 nan 0.000 0.468 95 A N -0.053 122.801 122.820 0.056 0.000 2.581 95 A HA 0.711 5.031 4.320 -0.000 0.000 0.290 95 A C -1.296 176.316 177.584 0.046 0.000 1.119 95 A CA -0.443 51.618 52.037 0.040 0.000 0.670 95 A CB 1.503 20.520 19.000 0.027 0.000 1.280 95 A HN -0.116 nan 8.150 nan 0.000 0.425 96 V N -0.949 118.985 119.914 0.034 0.000 2.823 96 V HA 0.905 5.025 4.120 -0.000 0.000 0.312 96 V C 0.181 176.291 176.094 0.025 0.000 1.072 96 V CA -0.356 61.965 62.300 0.035 0.000 0.937 96 V CB 0.729 32.569 31.823 0.028 0.000 1.013 96 V HN 1.773 nan 8.190 nan 0.000 0.430 97 V N 0.000 119.929 119.914 0.025 0.000 2.409 97 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 97 V CA 0.000 62.310 62.300 0.016 0.000 1.235 97 V CB 0.000 31.831 31.823 0.013 0.000 1.184 97 V HN 0.000 nan 8.190 nan 0.000 0.556