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 3k3s_1_H DATA FIRST_RESID 0 DATA SEQUENCE GXQYIKIHAL DNVAVALADL AEGTEVSVDN QTVTLRQDVA RGHKFALTDI DATA SEQUENCE AKGANVIKYG LPIGYALADI AAGEHVHAHN TRTN 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.831 174.900 -0.115 0.000 0.946 0 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 3 Y N -1.279 119.081 120.300 0.099 0.000 2.689 3 Y HA 0.802 5.352 4.550 -0.000 0.000 0.333 3 Y C -1.200 174.740 175.900 0.066 0.000 1.208 3 Y CA -1.449 56.727 58.100 0.126 0.000 1.055 3 Y CB 1.386 40.000 38.460 0.257 0.000 1.304 3 Y HN -0.064 nan 8.280 nan 0.000 0.455 4 I N 2.001 122.707 120.570 0.228 0.000 2.571 4 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 4 I C -1.411 174.752 176.117 0.076 0.000 1.115 4 I CA -0.929 60.444 61.300 0.122 0.000 1.045 4 I CB 1.683 39.718 38.000 0.058 0.000 1.238 4 I HN 0.792 nan 8.210 nan 0.000 0.424 5 K N 7.526 127.969 120.400 0.071 0.000 2.273 5 K HA 0.342 4.662 4.320 -0.000 0.000 0.287 5 K C 0.504 177.112 176.600 0.014 0.000 1.089 5 K CA -0.305 55.982 56.287 -0.000 0.000 0.909 5 K CB 0.788 33.292 32.500 0.006 0.000 1.123 5 K HN 0.726 nan 8.250 nan 0.000 0.473 6 I N 2.275 122.848 120.570 0.005 0.000 2.315 6 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 6 I C 1.145 177.327 176.117 0.107 0.000 1.117 6 I CA 0.885 62.220 61.300 0.058 0.000 1.404 6 I CB -0.116 37.925 38.000 0.069 0.000 1.071 6 I HN 0.618 nan 8.210 nan 0.000 0.419 7 H N -0.539 118.521 119.070 -0.016 0.000 2.851 7 H HA 0.376 4.932 4.556 -0.000 0.000 0.372 7 H C 0.478 175.796 175.328 -0.017 0.000 1.158 7 H CA -0.093 55.953 56.048 -0.003 0.000 1.159 7 H CB 2.147 31.913 29.762 0.008 0.000 1.757 7 H HN -0.019 nan 8.280 nan 0.000 0.546 8 A N 4.284 126.977 122.820 -0.213 0.000 1.986 8 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 8 A C 2.109 179.743 177.584 0.083 0.000 1.171 8 A CA 1.323 53.319 52.037 -0.068 0.000 0.640 8 A CB -0.453 18.462 19.000 -0.142 0.000 0.811 8 A HN 0.674 nan 8.150 nan 0.000 0.451 9 L N -0.381 121.020 121.223 0.297 0.000 2.492 9 L HA 0.022 4.362 4.340 -0.000 0.000 0.223 9 L C -0.145 176.764 176.870 0.066 0.000 1.132 9 L CA -0.267 54.676 54.840 0.172 0.000 0.850 9 L CB -0.461 41.700 42.059 0.170 0.000 0.966 9 L HN 0.216 nan 8.230 nan 0.000 0.454 10 D N 0.930 121.365 120.400 0.058 0.000 2.362 10 D HA 0.022 4.662 4.640 -0.000 0.000 0.242 10 D C 0.734 176.999 176.300 -0.059 0.000 1.132 10 D CA 0.121 54.096 54.000 -0.041 0.000 0.907 10 D CB 0.665 41.420 40.800 -0.076 0.000 1.195 10 D HN 0.128 nan 8.370 nan 0.000 0.429 11 N N -0.638 118.008 118.700 -0.091 0.000 2.200 11 N HA 0.090 4.829 4.740 -0.000 0.000 0.224 11 N C -0.463 174.971 175.510 -0.126 0.000 1.179 11 N CA -0.404 52.596 53.050 -0.084 0.000 0.877 11 N CB 0.214 38.666 38.487 -0.058 0.000 1.072 11 N HN 0.174 nan 8.380 nan 0.000 0.519 12 V N -3.874 115.929 119.914 -0.185 0.000 3.040 12 V HA 1.031 5.151 4.120 -0.000 0.000 0.312 12 V C -0.794 175.076 176.094 -0.373 0.000 1.115 12 V CA -1.267 60.864 62.300 -0.281 0.000 0.998 12 V CB 1.400 33.078 31.823 -0.240 0.000 1.042 12 V HN 0.225 nan 8.190 nan 0.000 0.433 13 A N 2.013 124.441 122.820 -0.653 0.000 2.454 13 A HA 0.901 5.220 4.320 -0.000 0.000 0.302 13 A C -0.861 176.422 177.584 -0.501 0.000 1.079 13 A CA -0.767 50.928 52.037 -0.571 0.000 0.731 13 A CB 2.053 20.681 19.000 -0.620 0.000 1.299 13 A HN 1.395 nan 8.150 nan 0.000 0.413 14 V N 1.618 121.438 119.914 -0.157 0.000 2.407 14 V HA 0.549 4.669 4.120 -0.000 0.000 0.278 14 V C 0.886 177.084 176.094 0.173 0.000 1.037 14 V CA -0.215 62.093 62.300 0.013 0.000 0.900 14 V CB 1.146 32.990 31.823 0.036 0.000 0.983 14 V HN 1.201 nan 8.190 nan 0.000 0.459 15 A N 5.244 128.232 122.820 0.280 0.000 2.488 15 A HA 0.481 4.801 4.320 -0.000 0.000 0.249 15 A C 0.657 178.352 177.584 0.184 0.000 1.083 15 A CA -0.082 52.148 52.037 0.321 0.000 0.768 15 A CB 0.063 19.238 19.000 0.291 0.000 1.017 15 A HN 0.918 nan 8.150 nan 0.000 0.496 16 L N 1.189 122.507 121.223 0.158 0.000 2.640 16 L HA 0.387 4.727 4.340 -0.000 0.000 0.230 16 L C 0.895 177.798 176.870 0.055 0.000 1.123 16 L CA 0.634 55.523 54.840 0.081 0.000 0.900 16 L CB -0.254 41.833 42.059 0.047 0.000 1.146 16 L HN 0.819 nan 8.230 nan 0.000 0.484 17 A N -1.256 121.606 122.820 0.071 0.000 2.588 17 A HA 0.517 4.837 4.320 -0.000 0.000 0.290 17 A C -1.527 176.089 177.584 0.053 0.000 1.136 17 A CA -0.689 51.375 52.037 0.046 0.000 0.681 17 A CB 0.991 20.012 19.000 0.036 0.000 1.282 17 A HN -0.063 nan 8.150 nan 0.000 0.421 18 D N 1.495 121.913 120.400 0.030 0.000 2.339 18 D HA 0.449 5.088 4.640 -0.000 0.000 0.256 18 D C -0.553 175.762 176.300 0.026 0.000 1.214 18 D CA 0.730 54.745 54.000 0.024 0.000 0.877 18 D CB 0.571 41.376 40.800 0.009 0.000 1.111 18 D HN 0.383 nan 8.370 nan 0.000 0.478 19 L N 1.653 122.891 121.223 0.025 0.000 2.307 19 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 19 L C 0.583 177.433 176.870 -0.035 0.000 1.023 19 L CA -1.087 53.752 54.840 -0.002 0.000 0.810 19 L CB 1.599 43.646 42.059 -0.020 0.000 1.231 19 L HN 0.271 nan 8.230 nan 0.000 0.423 20 A N 2.359 125.156 122.820 -0.039 0.000 2.340 20 A HA 0.248 4.568 4.320 -0.000 0.000 0.268 20 A C 0.121 177.659 177.584 -0.077 0.000 1.100 20 A CA -0.396 51.613 52.037 -0.047 0.000 0.803 20 A CB 0.479 19.459 19.000 -0.032 0.000 1.043 20 A HN 0.811 nan 8.150 nan 0.000 0.488 21 E N 0.519 120.673 120.200 -0.076 0.000 2.481 21 E HA 0.245 4.595 4.350 -0.000 0.000 0.263 21 E C 1.245 177.798 176.600 -0.077 0.000 0.992 21 E CA 1.185 57.532 56.400 -0.090 0.000 0.938 21 E CB 0.027 29.682 29.700 -0.075 0.000 0.933 21 E HN 1.535 nan 8.360 nan 0.000 0.453 22 G N 3.126 111.874 108.800 -0.088 0.000 2.217 22 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 22 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 22 G C 0.354 175.211 174.900 -0.072 0.000 0.990 22 G CA 0.255 45.313 45.100 -0.069 0.000 0.627 22 G HN 0.652 nan 8.290 nan 0.000 0.522 23 T N 2.221 116.721 114.554 -0.090 0.000 2.867 23 T HA 0.379 4.729 4.350 -0.000 0.000 0.297 23 T C 0.271 174.909 174.700 -0.103 0.000 0.989 23 T CA 0.506 62.557 62.100 -0.081 0.000 1.159 23 T CB 0.892 69.707 68.868 -0.088 0.000 0.928 23 T HN 0.413 nan 8.240 nan 0.000 0.538 24 E N 2.086 122.252 120.200 -0.057 0.000 2.167 24 E HA 0.392 4.742 4.350 -0.000 0.000 0.284 24 E C -0.030 176.550 176.600 -0.034 0.000 1.016 24 E CA -0.643 55.726 56.400 -0.052 0.000 0.817 24 E CB 1.170 30.858 29.700 -0.019 0.000 1.080 24 E HN 0.489 nan 8.360 nan 0.000 0.397 25 V N 0.672 120.523 119.914 -0.105 0.000 2.581 25 V HA 0.615 4.735 4.120 -0.000 0.000 0.303 25 V C -0.373 175.683 176.094 -0.063 0.000 1.041 25 V CA -0.533 61.672 62.300 -0.158 0.000 0.907 25 V CB 1.951 33.419 31.823 -0.592 0.000 0.994 25 V HN 0.473 nan 8.190 nan 0.000 0.442 26 S N 3.453 119.204 115.700 0.085 0.000 2.498 26 S HA 0.836 5.306 4.470 -0.000 0.000 0.317 26 S C -0.907 173.797 174.600 0.174 0.000 1.090 26 S CA -0.418 57.842 58.200 0.101 0.000 1.089 26 S CB 1.143 64.409 63.200 0.111 0.000 0.997 26 S HN 0.986 nan 8.310 nan 0.000 0.470 27 V N 4.899 124.876 119.914 0.104 0.000 2.760 27 V HA 0.413 4.533 4.120 -0.000 0.000 0.309 27 V C 0.037 176.171 176.094 0.066 0.000 1.077 27 V CA -0.726 61.648 62.300 0.125 0.000 0.910 27 V CB 1.937 33.827 31.823 0.112 0.000 1.008 27 V HN 1.014 nan 8.190 nan 0.000 0.424 28 D N 1.950 122.385 120.400 0.058 0.000 4.056 28 D HA -0.331 4.309 4.640 -0.000 0.000 0.169 28 D C 0.954 177.272 176.300 0.030 0.000 0.744 28 D CA 2.414 56.434 54.000 0.034 0.000 1.006 28 D CB -0.859 39.954 40.800 0.022 0.000 0.448 28 D HN 1.013 nan 8.370 nan 0.000 0.412 29 N N 1.807 120.521 118.700 0.022 0.000 2.498 29 N HA 0.442 5.182 4.740 -0.000 0.000 0.277 29 N C 1.019 176.542 175.510 0.022 0.000 1.208 29 N CA 2.449 55.510 53.050 0.019 0.000 1.029 29 N CB -0.603 37.892 38.487 0.013 0.000 1.403 29 N HN 0.884 nan 8.380 nan 0.000 0.500 30 Q N -0.422 119.394 119.800 0.026 0.000 1.045 30 Q HA -0.165 4.175 4.340 -0.000 0.000 0.370 30 Q C 0.707 176.720 176.000 0.022 0.000 1.031 30 Q CA 1.746 57.564 55.803 0.025 0.000 0.522 30 Q CB -2.093 26.655 28.738 0.017 0.000 5.031 30 Q HN 1.392 nan 8.270 nan 0.000 0.479 31 T N -0.210 114.352 114.554 0.014 0.000 2.902 31 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 31 T C -0.286 174.412 174.700 -0.003 0.000 1.009 31 T CA 0.040 62.142 62.100 0.004 0.000 1.051 31 T CB 1.685 70.554 68.868 0.002 0.000 0.999 31 T HN 1.209 nan 8.240 nan 0.000 0.474 32 V N 2.130 122.032 119.914 -0.019 0.000 2.789 32 V HA 0.517 4.637 4.120 -0.000 0.000 0.311 32 V C -0.233 175.820 176.094 -0.069 0.000 1.073 32 V CA -0.695 61.593 62.300 -0.021 0.000 0.921 32 V CB 2.579 34.418 31.823 0.027 0.000 1.009 32 V HN 1.008 nan 8.190 nan 0.000 0.426 33 T N 5.882 120.394 114.554 -0.070 0.000 2.770 33 T HA 0.528 4.878 4.350 -0.000 0.000 0.283 33 T C -0.178 174.442 174.700 -0.133 0.000 0.988 33 T CA -0.311 61.731 62.100 -0.096 0.000 0.957 33 T CB 0.737 69.568 68.868 -0.061 0.000 0.930 33 T HN 0.371 nan 8.240 nan 0.000 0.443 34 L N 3.864 124.961 121.223 -0.209 0.000 2.499 34 L HA 0.236 4.575 4.340 -0.000 0.000 0.273 34 L C 1.758 178.536 176.870 -0.153 0.000 1.195 34 L CA -0.006 54.683 54.840 -0.251 0.000 0.882 34 L CB 0.540 42.392 42.059 -0.346 0.000 1.133 34 L HN 0.598 nan 8.230 nan 0.000 0.483 35 R N 1.846 122.270 120.500 -0.127 0.000 2.300 35 R HA 0.037 4.377 4.340 -0.000 0.000 0.199 35 R C 0.018 176.245 176.300 -0.121 0.000 0.920 35 R CA 0.186 56.228 56.100 -0.096 0.000 1.046 35 R CB 0.275 30.538 30.300 -0.063 0.000 0.984 35 R HN 0.649 nan 8.270 nan 0.000 0.493 36 Q N -0.067 119.636 119.800 -0.162 0.000 2.630 36 Q HA 0.200 4.540 4.340 -0.000 0.000 0.295 36 Q C -1.649 174.264 176.000 -0.145 0.000 0.944 36 Q CA -0.821 54.877 55.803 -0.174 0.000 0.766 36 Q CB 0.524 29.082 28.738 -0.299 0.000 1.471 36 Q HN -0.231 nan 8.270 nan 0.000 0.416 37 D N 0.468 120.809 120.400 -0.099 0.000 2.455 37 D HA 0.332 4.972 4.640 -0.000 0.000 0.241 37 D C -0.427 175.864 176.300 -0.015 0.000 1.138 37 D CA 0.193 54.162 54.000 -0.053 0.000 0.877 37 D CB 0.866 41.654 40.800 -0.021 0.000 1.187 37 D HN 0.296 nan 8.370 nan 0.000 0.451 38 V N 1.990 121.913 119.914 0.015 0.000 2.407 38 V HA 0.503 4.622 4.120 -0.000 0.000 0.291 38 V C 0.426 176.588 176.094 0.113 0.000 1.018 38 V CA -1.097 61.277 62.300 0.123 0.000 0.842 38 V CB 1.444 33.350 31.823 0.139 0.000 0.996 38 V HN 0.690 nan 8.190 nan 0.000 0.426 39 A N 5.786 128.679 122.820 0.122 0.000 2.445 39 A HA 0.448 4.768 4.320 -0.000 0.000 0.242 39 A C 0.786 178.332 177.584 -0.064 0.000 1.075 39 A CA -0.337 51.679 52.037 -0.034 0.000 0.777 39 A CB 0.113 18.990 19.000 -0.206 0.000 1.013 39 A HN 1.015 nan 8.150 nan 0.000 0.493 40 R N 1.414 121.881 120.500 -0.054 0.000 2.583 40 R HA 0.330 4.670 4.340 -0.000 0.000 0.274 40 R C 0.880 177.135 176.300 -0.074 0.000 0.998 40 R CA 0.489 56.578 56.100 -0.017 0.000 1.081 40 R CB -0.229 30.067 30.300 -0.007 0.000 0.940 40 R HN 1.954 nan 8.270 nan 0.000 0.413 41 G N 1.014 109.825 108.800 0.019 0.000 2.253 41 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.251 41 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.251 41 G C 0.028 175.021 174.900 0.155 0.000 0.998 41 G CA 0.429 45.558 45.100 0.048 0.000 0.621 41 G HN 0.866 nan 8.290 nan 0.000 0.524 42 H N 0.968 120.106 119.070 0.113 0.000 2.505 42 H HA 0.602 5.157 4.556 -0.000 0.000 0.358 42 H C 0.571 175.990 175.328 0.151 0.000 1.304 42 H CA 0.076 56.200 56.048 0.128 0.000 1.393 42 H CB 0.889 30.745 29.762 0.157 0.000 1.591 42 H HN 0.492 nan 8.280 nan 0.000 0.595 43 K N 0.657 121.224 120.400 0.277 0.000 2.444 43 K HA 0.504 4.823 4.320 -0.000 0.000 0.252 43 K C -1.576 175.161 176.600 0.229 0.000 0.993 43 K CA -0.845 55.523 56.287 0.134 0.000 0.847 43 K CB 2.172 34.650 32.500 -0.036 0.000 1.340 43 K HN 0.485 nan 8.250 nan 0.000 0.446 44 F N -1.660 118.324 119.950 0.056 0.000 2.626 44 F HA 0.743 5.270 4.527 -0.000 0.000 0.311 44 F C -1.058 174.741 175.800 -0.001 0.000 1.088 44 F CA -1.470 56.558 58.000 0.048 0.000 0.949 44 F CB 1.151 40.175 39.000 0.041 0.000 1.322 44 F HN 0.658 nan 8.300 nan 0.000 0.461 45 A N 2.136 125.060 122.820 0.174 0.000 2.409 45 A HA 0.516 4.836 4.320 -0.000 0.000 0.262 45 A C 0.306 177.949 177.584 0.098 0.000 1.113 45 A CA -0.514 51.554 52.037 0.053 0.000 0.790 45 A CB 0.196 19.235 19.000 0.065 0.000 1.046 45 A HN 0.995 nan 8.150 nan 0.000 0.496 46 L N 1.465 122.680 121.223 -0.014 0.000 2.529 46 L HA 0.158 4.498 4.340 -0.000 0.000 0.223 46 L C 1.152 178.037 176.870 0.024 0.000 1.113 46 L CA 0.857 55.704 54.840 0.011 0.000 0.861 46 L CB 0.140 42.162 42.059 -0.062 0.000 1.012 46 L HN 0.811 nan 8.230 nan 0.000 0.461 47 T N -2.102 112.461 114.554 0.015 0.000 2.769 47 T HA 0.200 4.550 4.350 -0.000 0.000 0.306 47 T C -1.546 173.162 174.700 0.014 0.000 1.400 47 T CA -0.826 61.282 62.100 0.013 0.000 1.007 47 T CB 1.406 70.276 68.868 0.003 0.000 1.392 47 T HN -0.204 nan 8.240 nan 0.000 0.500 48 D N 1.667 122.075 120.400 0.013 0.000 2.472 48 D HA 0.287 4.927 4.640 -0.000 0.000 0.237 48 D C -0.118 176.187 176.300 0.008 0.000 1.141 48 D CA 0.635 54.643 54.000 0.013 0.000 0.875 48 D CB 0.342 41.149 40.800 0.012 0.000 1.192 48 D HN 0.417 nan 8.370 nan 0.000 0.450 49 I N 1.659 122.234 120.570 0.008 0.000 2.420 49 I HA 0.344 4.514 4.170 -0.000 0.000 0.282 49 I C 0.336 176.460 176.117 0.011 0.000 1.019 49 I CA -0.908 60.395 61.300 0.005 0.000 1.130 49 I CB 1.510 39.507 38.000 -0.006 0.000 1.262 49 I HN 0.263 nan 8.210 nan 0.000 0.454 50 A N 6.067 128.896 122.820 0.015 0.000 2.425 50 A HA 0.196 4.516 4.320 -0.000 0.000 0.242 50 A C 0.385 177.982 177.584 0.021 0.000 1.077 50 A CA -0.287 51.759 52.037 0.016 0.000 0.781 50 A CB 0.329 19.338 19.000 0.014 0.000 1.020 50 A HN 0.786 nan 8.150 nan 0.000 0.494 51 K N 0.522 120.931 120.400 0.015 0.000 2.491 51 K HA 0.218 4.538 4.320 -0.000 0.000 0.279 51 K C 1.215 177.824 176.600 0.016 0.000 1.026 51 K CA 1.305 57.601 56.287 0.014 0.000 1.070 51 K CB -0.328 32.175 32.500 0.005 0.000 0.887 51 K HN 1.647 nan 8.250 nan 0.000 0.481 52 G N 1.883 110.702 108.800 0.032 0.000 2.199 52 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 52 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 52 G C 0.151 175.120 174.900 0.115 0.000 0.982 52 G CA 0.131 45.239 45.100 0.014 0.000 0.632 52 G HN 0.936 nan 8.290 nan 0.000 0.529 53 A N -0.052 122.846 122.820 0.130 0.000 2.287 53 A HA 0.638 4.958 4.320 -0.000 0.000 0.273 53 A C 0.521 178.220 177.584 0.191 0.000 1.091 53 A CA -0.263 51.862 52.037 0.147 0.000 0.817 53 A CB 0.277 19.316 19.000 0.065 0.000 1.069 53 A HN 0.352 nan 8.150 nan 0.000 0.492 54 N N 0.012 118.772 118.700 0.100 0.000 2.513 54 N HA 0.219 4.959 4.740 -0.000 0.000 0.268 54 N C -0.689 174.768 175.510 -0.088 0.000 1.180 54 N CA 0.045 53.050 53.050 -0.075 0.000 0.948 54 N CB 1.166 39.591 38.487 -0.103 0.000 1.083 54 N HN 0.320 nan 8.380 nan 0.000 0.455 55 V N 4.339 124.164 119.914 -0.148 0.000 2.432 55 V HA 0.303 4.423 4.120 -0.000 0.000 0.271 55 V C 0.622 176.620 176.094 -0.160 0.000 1.046 55 V CA -0.316 61.903 62.300 -0.136 0.000 0.945 55 V CB 0.326 32.067 31.823 -0.136 0.000 0.992 55 V HN 0.440 nan 8.190 nan 0.000 0.471 56 I N 5.536 126.021 120.570 -0.143 0.000 2.389 56 I HA 0.574 4.744 4.170 -0.000 0.000 0.288 56 I C -0.174 175.828 176.117 -0.191 0.000 0.999 56 I CA -0.445 60.766 61.300 -0.148 0.000 1.129 56 I CB 1.577 39.513 38.000 -0.107 0.000 1.288 56 I HN 0.551 nan 8.210 nan 0.000 0.444 57 K N 5.379 125.632 120.400 -0.246 0.000 2.523 57 K HA 0.361 4.681 4.320 -0.000 0.000 0.257 57 K C -1.027 175.327 176.600 -0.410 0.000 0.932 57 K CA -0.489 55.522 56.287 -0.460 0.000 0.812 57 K CB 1.351 33.440 32.500 -0.686 0.000 1.326 57 K HN 0.488 nan 8.250 nan 0.000 0.433 58 Y N 0.764 121.027 120.300 -0.060 0.000 4.604 58 Y HA -0.266 4.284 4.550 -0.000 0.000 0.230 58 Y C 0.849 176.572 175.900 -0.294 0.000 1.066 58 Y CA 1.058 59.116 58.100 -0.070 0.000 1.990 58 Y CB -2.315 36.108 38.460 -0.062 0.000 1.619 58 Y HN 1.052 nan 8.280 nan 0.000 0.649 59 G N -0.639 107.904 108.800 -0.428 0.000 2.155 59 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 59 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 59 G C -0.168 174.504 174.900 -0.379 0.000 0.983 59 G CA 0.323 44.861 45.100 -0.938 0.000 0.676 59 G HN 0.554 nan 8.290 nan 0.000 0.528 60 L N 0.381 121.498 121.223 -0.176 0.000 2.354 60 L HA 0.580 4.920 4.340 -0.000 0.000 0.269 60 L C -2.264 174.548 176.870 -0.098 0.000 1.005 60 L CA -2.716 52.068 54.840 -0.092 0.000 0.819 60 L CB 2.468 44.528 42.059 0.001 0.000 1.311 60 L HN -0.157 nan 8.230 nan 0.000 0.423 61 P HA 0.169 nan 4.420 nan 0.000 0.281 61 P C 0.324 177.529 177.300 -0.159 0.000 1.286 61 P CA -0.106 62.901 63.100 -0.156 0.000 0.772 61 P CB 0.518 32.115 31.700 -0.172 0.000 0.862 62 I N 0.575 121.049 120.570 -0.161 0.000 3.968 62 I HA 0.546 4.716 4.170 -0.000 0.000 0.328 62 I C 0.638 176.655 176.117 -0.165 0.000 1.290 62 I CA -0.093 61.140 61.300 -0.113 0.000 1.163 62 I CB 0.305 38.279 38.000 -0.043 0.000 1.024 62 I HN 0.367 nan 8.210 nan 0.000 0.413 63 G N 0.069 108.698 108.800 -0.285 0.000 2.321 63 G HA2 0.372 4.332 3.960 -0.000 0.000 0.296 63 G HA3 0.372 4.332 3.960 -0.000 0.000 0.296 63 G C -2.146 172.437 174.900 -0.529 0.000 1.287 63 G CA -0.759 44.132 45.100 -0.348 0.000 0.846 63 G HN 0.063 nan 8.290 nan 0.000 0.508 64 Y N 0.333 120.611 120.300 -0.038 0.000 2.429 64 Y HA 0.652 5.202 4.550 -0.000 0.000 0.342 64 Y C 0.831 176.704 175.900 -0.045 0.000 1.004 64 Y CA -0.217 57.860 58.100 -0.037 0.000 1.075 64 Y CB 2.255 40.698 38.460 -0.028 0.000 1.214 64 Y HN 0.820 nan 8.280 nan 0.000 0.455 65 A N 3.254 126.145 122.820 0.119 0.000 2.520 65 A HA 0.175 4.495 4.320 -0.000 0.000 0.245 65 A C 0.609 178.225 177.584 0.052 0.000 1.072 65 A CA 0.026 52.089 52.037 0.043 0.000 0.761 65 A CB 0.095 19.110 19.000 0.025 0.000 1.004 65 A HN 1.039 nan 8.150 nan 0.000 0.499 66 L N 1.126 122.360 121.223 0.019 0.000 2.375 66 L HA 0.254 4.594 4.340 -0.000 0.000 0.215 66 L C 1.191 178.068 176.870 0.013 0.000 1.108 66 L CA 0.986 55.837 54.840 0.019 0.000 0.830 66 L CB -0.220 41.850 42.059 0.019 0.000 0.959 66 L HN 0.823 nan 8.230 nan 0.000 0.457 67 A N -1.472 121.352 122.820 0.007 0.000 2.569 67 A HA 0.451 4.771 4.320 -0.000 0.000 0.290 67 A C -1.318 176.271 177.584 0.008 0.000 1.136 67 A CA -0.747 51.296 52.037 0.010 0.000 0.710 67 A CB 0.850 19.860 19.000 0.017 0.000 1.303 67 A HN -0.075 nan 8.150 nan 0.000 0.413 68 D N 0.563 120.970 120.400 0.012 0.000 2.525 68 D HA 0.295 4.935 4.640 -0.000 0.000 0.235 68 D C -0.454 175.855 176.300 0.015 0.000 1.137 68 D CA 1.292 55.299 54.000 0.013 0.000 0.868 68 D CB 0.314 41.122 40.800 0.014 0.000 1.180 68 D HN 0.366 nan 8.370 nan 0.000 0.465 69 I N 1.654 122.232 120.570 0.013 0.000 2.418 69 I HA 0.363 4.533 4.170 -0.000 0.000 0.287 69 I C 0.238 176.372 176.117 0.028 0.000 1.008 69 I CA -0.920 60.392 61.300 0.020 0.000 1.104 69 I CB 1.771 39.773 38.000 0.003 0.000 1.264 69 I HN 0.268 nan 8.210 nan 0.000 0.438 70 A N 4.793 127.635 122.820 0.037 0.000 2.371 70 A HA 0.732 5.052 4.320 -0.000 0.000 0.257 70 A C 0.567 178.177 177.584 0.044 0.000 1.089 70 A CA -0.383 51.673 52.037 0.033 0.000 0.794 70 A CB 0.553 19.570 19.000 0.028 0.000 1.029 70 A HN 0.865 nan 8.150 nan 0.000 0.488 71 A N 0.841 123.683 122.820 0.037 0.000 2.584 71 A HA 0.441 4.761 4.320 -0.000 0.000 0.239 71 A C 1.639 179.257 177.584 0.057 0.000 1.043 71 A CA 1.024 53.091 52.037 0.050 0.000 0.756 71 A CB -0.894 18.125 19.000 0.032 0.000 0.963 71 A HN 2.766 nan 8.150 nan 0.000 0.511 72 G N 1.150 110.016 108.800 0.111 0.000 2.195 72 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.246 72 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.246 72 G C 0.185 175.118 174.900 0.056 0.000 0.984 72 G CA 0.535 45.669 45.100 0.057 0.000 0.633 72 G HN 1.120 nan 8.290 nan 0.000 0.525 73 E N 1.101 121.367 120.200 0.110 0.000 2.266 73 E HA 0.481 4.831 4.350 -0.000 0.000 0.277 73 E C 0.901 177.660 176.600 0.265 0.000 1.018 73 E CA -0.595 55.883 56.400 0.129 0.000 0.840 73 E CB 0.279 30.051 29.700 0.120 0.000 1.082 73 E HN 0.670 nan 8.360 nan 0.000 0.395 74 H N 0.514 119.675 119.070 0.151 0.000 2.790 74 H HA 0.289 4.845 4.556 -0.000 0.000 0.358 74 H C -0.669 174.734 175.328 0.125 0.000 1.103 74 H CA -1.158 55.010 56.048 0.200 0.000 1.426 74 H CB 0.654 30.554 29.762 0.230 0.000 1.424 74 H HN 0.060 nan 8.280 nan 0.000 0.599 75 V N 4.371 124.357 119.914 0.121 0.000 2.409 75 V HA 0.277 4.397 4.120 -0.000 0.000 0.291 75 V C -0.470 175.538 176.094 -0.143 0.000 1.020 75 V CA -0.520 61.710 62.300 -0.116 0.000 0.848 75 V CB 0.516 32.293 31.823 -0.076 0.000 0.990 75 V HN 1.089 nan 8.190 nan 0.000 0.430 76 H N 2.442 121.414 119.070 -0.162 0.000 2.905 76 H HA 0.762 5.318 4.556 -0.000 0.000 0.280 76 H C 0.749 175.974 175.328 -0.172 0.000 1.445 76 H CA -0.186 55.737 56.048 -0.209 0.000 1.165 76 H CB 1.182 30.750 29.762 -0.323 0.000 1.857 76 H HN 0.400 nan 8.280 nan 0.000 0.567 77 A N -0.594 122.231 122.820 0.010 0.000 2.067 77 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 77 A C 1.140 178.626 177.584 -0.162 0.000 1.158 77 A CA 1.443 53.390 52.037 -0.150 0.000 0.661 77 A CB -0.903 17.924 19.000 -0.288 0.000 0.801 77 A HN 0.745 nan 8.150 nan 0.000 0.452 78 H N -0.528 118.714 119.070 0.287 0.000 2.553 78 H HA 0.013 4.569 4.556 -0.000 0.000 0.265 78 H C 0.641 175.991 175.328 0.036 0.000 0.964 78 H CA 1.054 57.209 56.048 0.179 0.000 1.156 78 H CB 0.152 30.053 29.762 0.232 0.000 1.411 78 H HN 0.755 nan 8.280 nan 0.000 0.558 79 N N 0.118 118.726 118.700 -0.155 0.000 2.200 79 N HA 0.008 4.748 4.740 -0.000 0.000 0.224 79 N C -0.393 175.026 175.510 -0.151 0.000 1.179 79 N CA -0.140 52.803 53.050 -0.178 0.000 0.877 79 N CB 0.424 38.750 38.487 -0.269 0.000 1.072 79 N HN -0.169 nan 8.380 nan 0.000 0.519 80 T N 0.396 114.872 114.554 -0.130 0.000 2.886 80 T HA 0.381 4.731 4.350 -0.000 0.000 0.292 80 T C -0.874 173.805 174.700 -0.035 0.000 1.012 80 T CA -0.787 61.264 62.100 -0.081 0.000 0.982 80 T CB 2.353 71.153 68.868 -0.114 0.000 1.018 80 T HN 0.231 nan 8.240 nan 0.000 0.451 81 R N 2.308 122.818 120.500 0.016 0.000 2.215 81 R HA 0.494 4.834 4.340 -0.000 0.000 0.336 81 R C 0.124 176.437 176.300 0.023 0.000 0.996 81 R CA -0.511 55.611 56.100 0.037 0.000 0.847 81 R CB 0.345 30.701 30.300 0.093 0.000 1.127 81 R HN 0.765 nan 8.270 nan 0.000 0.465 82 T N 1.508 116.057 114.554 -0.009 0.000 2.899 82 T HA 0.240 4.590 4.350 -0.000 0.000 0.295 82 T C 0.295 174.989 174.700 -0.011 0.000 1.033 82 T CA -0.809 61.273 62.100 -0.030 0.000 1.084 82 T CB 0.848 69.698 68.868 -0.030 0.000 0.979 82 T HN 0.518 nan 8.240 nan 0.000 0.532 83 N N 0.000 118.677 118.700 -0.039 0.000 1.763 83 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 83 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 83 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 83 N HN 0.000 nan 8.380 nan 0.000 0.667