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 1l0h_1_A DATA FIRST_RESID 1 DATA SEQUENCE STIEERVKKI IGEQLGVKQE EVTNNASFVE DLGADSLDTV ELVMALEEEF DATA SEQUENCE DTEIPDEEAE KITTVQAAID YINGHQ 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.631 174.600 0.052 0.000 0.000 1 S CA 0.000 58.222 58.200 0.036 0.000 0.000 1 S CB 0.000 63.220 63.200 0.033 0.000 0.000 2 T N 0.350 114.942 114.554 0.063 0.000 2.938 2 T HA 0.641 4.988 4.350 -0.005 0.000 0.285 2 T C 1.517 176.291 174.700 0.124 0.000 1.028 2 T CA -0.848 61.298 62.100 0.077 0.000 1.005 2 T CB 0.637 69.540 68.868 0.057 0.000 1.157 2 T HN 0.479 nan 8.240 nan 0.000 0.550 3 I N 0.381 121.030 120.570 0.132 0.000 2.252 3 I HA -0.122 4.045 4.170 -0.005 0.000 0.245 3 I C 2.550 178.764 176.117 0.161 0.000 1.102 3 I CA 1.325 62.739 61.300 0.191 0.000 1.385 3 I CB -0.366 37.653 38.000 0.032 0.000 1.064 3 I HN 0.710 nan 8.210 nan 0.000 0.414 4 E N 0.721 120.975 120.200 0.090 0.000 2.058 4 E HA -0.282 4.065 4.350 -0.005 0.000 0.194 4 E C 2.038 178.696 176.600 0.098 0.000 0.997 4 E CA 1.366 57.814 56.400 0.079 0.000 0.801 4 E CB -0.188 29.543 29.700 0.052 0.000 0.746 4 E HN 0.421 nan 8.360 nan 0.000 0.450 5 E N 0.413 120.668 120.200 0.091 0.000 2.106 5 E HA -0.169 4.178 4.350 -0.005 0.000 0.192 5 E C 2.019 178.677 176.600 0.097 0.000 0.984 5 E CA 0.683 57.130 56.400 0.079 0.000 0.806 5 E CB 0.094 29.829 29.700 0.059 0.000 0.750 5 E HN 0.124 nan 8.360 nan 0.000 0.458 6 R N -0.039 120.546 120.500 0.142 0.000 2.081 6 R HA -0.121 4.216 4.340 -0.005 0.000 0.235 6 R C 2.461 178.879 176.300 0.197 0.000 1.131 6 R CA 1.407 57.598 56.100 0.152 0.000 0.960 6 R CB -0.272 30.156 30.300 0.215 0.000 0.856 6 R HN 0.102 nan 8.270 nan 0.000 0.436 7 V N 1.553 121.633 119.914 0.277 0.000 2.295 7 V HA -0.264 3.853 4.120 -0.005 0.000 0.246 7 V C 2.121 178.300 176.094 0.142 0.000 1.049 7 V CA 1.779 64.223 62.300 0.240 0.000 1.024 7 V CB -0.404 31.532 31.823 0.188 0.000 0.648 7 V HN 0.314 nan 8.190 nan 0.000 0.447 8 K N 0.082 120.551 120.400 0.115 0.000 2.097 8 K HA -0.236 4.081 4.320 -0.005 0.000 0.206 8 K C 2.251 178.886 176.600 0.058 0.000 1.049 8 K CA 1.592 57.932 56.287 0.087 0.000 0.933 8 K CB -0.210 32.336 32.500 0.075 0.000 0.717 8 K HN 0.366 nan 8.250 nan 0.000 0.442 9 K N 1.394 121.825 120.400 0.051 0.000 2.057 9 K HA -0.107 4.210 4.320 -0.005 0.000 0.207 9 K C 1.978 178.583 176.600 0.008 0.000 1.049 9 K CA 1.117 57.418 56.287 0.024 0.000 0.931 9 K CB -0.019 32.491 32.500 0.017 0.000 0.714 9 K HN 0.040 nan 8.250 nan 0.000 0.440 10 I N 0.802 121.381 120.570 0.015 0.000 2.252 10 I HA -0.272 3.895 4.170 -0.005 0.000 0.245 10 I C 2.164 178.258 176.117 -0.039 0.000 1.102 10 I CA 1.137 62.431 61.300 -0.009 0.000 1.385 10 I CB -0.195 37.815 38.000 0.016 0.000 1.064 10 I HN 0.186 nan 8.210 nan 0.000 0.414 11 I N 0.661 121.212 120.570 -0.032 0.000 2.226 11 I HA -0.207 3.960 4.170 -0.005 0.000 0.245 11 I C 2.694 178.771 176.117 -0.068 0.000 1.100 11 I CA 1.579 62.819 61.300 -0.100 0.000 1.374 11 I CB -0.964 37.015 38.000 -0.034 0.000 1.057 11 I HN 0.267 nan 8.210 nan 0.000 0.413 12 G N 0.569 109.359 108.800 -0.018 0.000 2.459 12 G HA2 -0.333 3.624 3.960 -0.005 0.000 0.217 12 G HA3 -0.333 3.624 3.960 -0.005 0.000 0.217 12 G C 1.507 176.392 174.900 -0.025 0.000 1.183 12 G CA 1.141 46.235 45.100 -0.010 0.000 0.776 12 G HN 0.343 nan 8.290 nan 0.000 0.552 13 E N 0.394 120.577 120.200 -0.028 0.000 2.038 13 E HA -0.149 4.198 4.350 -0.005 0.000 0.195 13 E C 2.599 179.172 176.600 -0.046 0.000 1.000 13 E CA 1.441 57.822 56.400 -0.033 0.000 0.803 13 E CB -0.299 29.381 29.700 -0.033 0.000 0.750 13 E HN 0.392 nan 8.360 nan 0.000 0.448 14 Q N -0.358 119.402 119.800 -0.066 0.000 2.119 14 Q HA -0.048 4.289 4.340 -0.005 0.000 0.201 14 Q C 2.116 178.063 176.000 -0.088 0.000 0.972 14 Q CA 1.036 56.788 55.803 -0.085 0.000 0.847 14 Q CB 0.009 28.675 28.738 -0.120 0.000 0.903 14 Q HN 0.409 nan 8.270 nan 0.000 0.433 15 L N -0.687 120.483 121.223 -0.090 0.000 2.607 15 L HA 0.224 4.561 4.340 -0.005 0.000 0.228 15 L C 0.748 177.597 176.870 -0.035 0.000 1.123 15 L CA 0.221 55.019 54.840 -0.070 0.000 0.890 15 L CB -0.092 41.920 42.059 -0.079 0.000 1.103 15 L HN 0.242 nan 8.230 nan 0.000 0.468 16 G N 2.013 110.794 108.800 -0.030 0.000 2.314 16 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.292 16 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.292 16 G C -0.012 174.884 174.900 -0.007 0.000 1.059 16 G CA 0.469 45.559 45.100 -0.017 0.000 0.982 16 G HN 0.306 nan 8.290 nan 0.000 0.505 17 V N -3.237 116.675 119.914 -0.003 0.000 2.823 17 V HA 0.888 5.005 4.120 -0.005 0.000 0.312 17 V C 0.410 176.509 176.094 0.009 0.000 1.072 17 V CA -1.308 60.996 62.300 0.007 0.000 0.937 17 V CB 1.883 33.717 31.823 0.018 0.000 1.013 17 V HN 0.638 nan 8.190 nan 0.000 0.430 18 K N 2.185 122.592 120.400 0.011 0.000 2.355 18 K HA 0.283 4.600 4.320 -0.005 0.000 0.270 18 K C 0.569 177.179 176.600 0.017 0.000 1.003 18 K CA -0.528 55.765 56.287 0.011 0.000 0.957 18 K CB 0.766 33.272 32.500 0.010 0.000 0.939 18 K HN 0.597 nan 8.250 nan 0.000 0.482 19 Q N 1.957 121.767 119.800 0.016 0.000 2.197 19 Q HA -0.258 4.079 4.340 -0.005 0.000 0.211 19 Q C 1.767 177.782 176.000 0.025 0.000 0.993 19 Q CA 2.507 58.323 55.803 0.021 0.000 0.883 19 Q CB -0.254 28.496 28.738 0.019 0.000 0.916 19 Q HN 0.914 nan 8.270 nan 0.000 0.418 20 E N -0.302 119.910 120.200 0.021 0.000 2.268 20 E HA -0.160 4.187 4.350 -0.005 0.000 0.195 20 E C 1.514 178.128 176.600 0.024 0.000 0.995 20 E CA 0.903 57.315 56.400 0.021 0.000 0.836 20 E CB -0.146 29.563 29.700 0.016 0.000 0.763 20 E HN 0.397 nan 8.360 nan 0.000 0.491 21 E N 0.783 120.999 120.200 0.027 0.000 2.299 21 E HA -0.011 4.336 4.350 -0.005 0.000 0.193 21 E C 0.108 176.735 176.600 0.045 0.000 0.998 21 E CA 0.127 56.546 56.400 0.032 0.000 0.851 21 E CB 0.562 30.280 29.700 0.030 0.000 0.795 21 E HN 0.063 nan 8.360 nan 0.000 0.492 22 V N 3.273 123.217 119.914 0.049 0.000 2.055 22 V HA 0.015 4.132 4.120 -0.005 0.000 0.248 22 V C 0.361 176.492 176.094 0.062 0.000 1.476 22 V CA 0.134 62.476 62.300 0.069 0.000 1.417 22 V CB -0.776 31.088 31.823 0.068 0.000 1.465 22 V HN 0.203 nan 8.190 nan 0.000 0.502 23 T N -0.403 114.183 114.554 0.053 0.000 2.899 23 T HA 0.232 4.579 4.350 -0.005 0.000 0.284 23 T C 1.121 175.843 174.700 0.037 0.000 1.004 23 T CA -0.587 61.536 62.100 0.038 0.000 1.043 23 T CB 0.995 69.878 68.868 0.025 0.000 1.013 23 T HN 0.369 nan 8.240 nan 0.000 0.518 24 N N 1.112 119.828 118.700 0.026 0.000 2.272 24 N HA -0.082 4.655 4.740 -0.005 0.000 0.185 24 N C 1.426 176.933 175.510 -0.005 0.000 1.014 24 N CA 1.061 54.121 53.050 0.018 0.000 0.870 24 N CB -0.359 38.137 38.487 0.015 0.000 0.975 24 N HN 0.626 nan 8.380 nan 0.000 0.433 25 N N 0.008 118.702 118.700 -0.009 0.000 2.415 25 N HA 0.176 4.913 4.740 -0.005 0.000 0.176 25 N C -0.076 175.408 175.510 -0.045 0.000 1.042 25 N CA 0.206 53.239 53.050 -0.028 0.000 0.902 25 N CB 0.043 38.519 38.487 -0.018 0.000 0.986 25 N HN 0.181 nan 8.380 nan 0.000 0.447 26 A N 0.570 123.378 122.820 -0.020 0.000 2.584 26 A HA 0.091 4.408 4.320 -0.005 0.000 0.239 26 A C 0.539 178.075 177.584 -0.080 0.000 1.043 26 A CA 0.386 52.417 52.037 -0.010 0.000 0.756 26 A CB -0.057 18.973 19.000 0.049 0.000 0.963 26 A HN 0.179 nan 8.150 nan 0.000 0.511 27 S N 2.282 117.938 115.700 -0.073 0.000 2.480 27 S HA 0.504 4.971 4.470 -0.005 0.000 0.286 27 S C 0.930 175.532 174.600 0.004 0.000 1.180 27 S CA -0.635 57.476 58.200 -0.148 0.000 1.075 27 S CB -0.094 63.053 63.200 -0.089 0.000 0.996 27 S HN 0.496 nan 8.310 nan 0.000 0.487 28 F N 3.183 123.132 119.950 -0.001 0.000 2.065 28 F HA -0.166 4.361 4.527 -0.001 0.000 0.298 28 F C 2.312 178.110 175.800 -0.002 0.000 1.112 28 F CA 0.996 58.995 58.000 -0.002 0.000 1.212 28 F CB -0.371 38.626 39.000 -0.005 0.000 0.975 28 F HN 0.435 nan 8.300 nan 0.000 0.476 29 V N -0.094 119.935 119.914 0.191 0.000 2.273 29 V HA -0.182 3.935 4.120 -0.005 0.000 0.242 29 V C 2.237 178.369 176.094 0.063 0.000 1.035 29 V CA 1.675 64.037 62.300 0.102 0.000 1.013 29 V CB -0.528 31.338 31.823 0.072 0.000 0.652 29 V HN 0.235 nan 8.190 nan 0.000 0.452 30 E N 0.430 120.654 120.200 0.039 0.000 2.038 30 E HA -0.223 4.124 4.350 -0.005 0.000 0.195 30 E C 1.868 178.485 176.600 0.028 0.000 1.000 30 E CA 1.756 58.170 56.400 0.022 0.000 0.803 30 E CB -0.330 29.372 29.700 0.004 0.000 0.750 30 E HN 0.622 nan 8.360 nan 0.000 0.448 31 D N -0.172 120.249 120.400 0.035 0.000 2.277 31 D HA 0.048 4.685 4.640 -0.005 0.000 0.209 31 D C 1.812 178.146 176.300 0.056 0.000 0.970 31 D CA 0.351 54.374 54.000 0.038 0.000 0.874 31 D CB 0.305 41.122 40.800 0.029 0.000 0.982 31 D HN 0.123 nan 8.370 nan 0.000 0.504 32 L N -0.047 121.230 121.223 0.090 0.000 2.667 32 L HA 0.300 4.637 4.340 -0.005 0.000 0.232 32 L C 1.060 177.967 176.870 0.063 0.000 1.138 32 L CA 0.022 54.916 54.840 0.090 0.000 0.921 32 L CB 0.176 42.323 42.059 0.147 0.000 1.180 32 L HN 0.017 nan 8.230 nan 0.000 0.487 33 G N 1.147 109.980 108.800 0.055 0.000 2.198 33 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.260 33 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.260 33 G C 0.390 175.309 174.900 0.032 0.000 1.025 33 G CA 0.248 45.370 45.100 0.036 0.000 0.769 33 G HN 0.522 nan 8.290 nan 0.000 0.507 34 A N -0.054 122.796 122.820 0.050 0.000 2.388 34 A HA 0.627 4.944 4.320 -0.005 0.000 0.257 34 A C 0.428 178.030 177.584 0.029 0.000 1.095 34 A CA 0.510 52.567 52.037 0.033 0.000 0.791 34 A CB 0.460 19.490 19.000 0.049 0.000 1.029 34 A HN 1.037 nan 8.150 nan 0.000 0.489 35 D N -0.152 120.255 120.400 0.011 0.000 2.414 35 D HA 0.440 5.077 4.640 -0.005 0.000 0.241 35 D C 1.191 177.494 176.300 0.006 0.000 1.008 35 D CA 0.046 54.052 54.000 0.010 0.000 1.001 35 D CB 0.808 41.610 40.800 0.003 0.000 1.277 35 D HN 0.413 nan 8.370 nan 0.000 0.538 36 S N 0.662 116.366 115.700 0.007 0.000 2.390 36 S HA -0.352 4.115 4.470 -0.005 0.000 0.234 36 S C 1.813 176.409 174.600 -0.006 0.000 1.063 36 S CA 1.556 59.758 58.200 0.004 0.000 1.108 36 S CB -0.817 62.384 63.200 0.002 0.000 0.975 36 S HN 0.571 nan 8.310 nan 0.000 0.442 37 L N 2.177 123.393 121.223 -0.012 0.000 2.201 37 L HA 0.020 4.357 4.340 -0.005 0.000 0.212 37 L C 1.515 178.365 176.870 -0.032 0.000 1.105 37 L CA 2.004 56.833 54.840 -0.020 0.000 0.775 37 L CB -0.891 41.157 42.059 -0.018 0.000 0.913 37 L HN 0.143 nan 8.230 nan 0.000 0.440 38 D N -1.063 119.316 120.400 -0.035 0.000 2.149 38 D HA -0.142 4.495 4.640 -0.005 0.000 0.201 38 D C 2.234 178.481 176.300 -0.088 0.000 0.972 38 D CA 1.789 55.754 54.000 -0.059 0.000 0.835 38 D CB -0.196 40.574 40.800 -0.051 0.000 0.966 38 D HN 0.543 nan 8.370 nan 0.000 0.476 39 T N -1.922 112.599 114.554 -0.055 0.000 2.985 39 T HA -0.022 4.325 4.350 -0.005 0.000 0.266 39 T C 2.071 176.740 174.700 -0.052 0.000 1.076 39 T CA 0.385 62.453 62.100 -0.053 0.000 1.135 39 T CB -0.512 68.378 68.868 0.036 0.000 0.890 39 T HN -0.050 nan 8.240 nan 0.000 0.480 40 V N 1.918 121.809 119.914 -0.039 0.000 2.379 40 V HA -0.076 4.041 4.120 -0.005 0.000 0.245 40 V C 2.661 178.726 176.094 -0.048 0.000 1.044 40 V CA 1.787 64.065 62.300 -0.036 0.000 1.036 40 V CB -0.488 31.320 31.823 -0.025 0.000 0.664 40 V HN 0.562 nan 8.190 nan 0.000 0.453 41 E N -0.336 119.831 120.200 -0.054 0.000 2.216 41 E HA -0.154 4.193 4.350 -0.005 0.000 0.192 41 E C 2.020 178.575 176.600 -0.074 0.000 0.988 41 E CA 0.695 57.062 56.400 -0.056 0.000 0.834 41 E CB -0.078 29.591 29.700 -0.052 0.000 0.772 41 E HN 0.400 nan 8.360 nan 0.000 0.479 42 L N 0.748 121.905 121.223 -0.110 0.000 2.027 42 L HA -0.133 4.204 4.340 -0.005 0.000 0.206 42 L C 2.146 178.954 176.870 -0.102 0.000 1.074 42 L CA 1.502 56.252 54.840 -0.150 0.000 0.745 42 L CB -0.519 41.363 42.059 -0.295 0.000 0.898 42 L HN -0.075 nan 8.230 nan 0.000 0.433 43 V N -0.156 119.705 119.914 -0.088 0.000 2.407 43 V HA -0.330 3.787 4.120 -0.005 0.000 0.248 43 V C 2.652 178.719 176.094 -0.045 0.000 1.055 43 V CA 2.126 64.386 62.300 -0.068 0.000 1.049 43 V CB -0.597 31.182 31.823 -0.074 0.000 0.662 43 V HN 0.634 nan 8.190 nan 0.000 0.455 44 M N 0.046 119.620 119.600 -0.042 0.000 2.132 44 M HA -0.130 4.347 4.480 -0.005 0.000 0.263 44 M C 2.131 178.420 176.300 -0.019 0.000 1.065 44 M CA 2.117 57.400 55.300 -0.028 0.000 1.122 44 M CB -0.258 32.324 32.600 -0.030 0.000 1.365 44 M HN 0.312 nan 8.290 nan 0.000 0.411 45 A N 0.697 123.500 122.820 -0.029 0.000 1.902 45 A HA -0.125 4.192 4.320 -0.005 0.000 0.217 45 A C 1.997 179.585 177.584 0.006 0.000 1.181 45 A CA 1.524 53.545 52.037 -0.026 0.000 0.623 45 A CB -1.047 17.926 19.000 -0.044 0.000 0.818 45 A HN 0.600 nan 8.150 nan 0.000 0.443 46 L N -0.726 120.525 121.223 0.046 0.000 2.131 46 L HA -0.193 4.144 4.340 -0.005 0.000 0.210 46 L C 2.555 179.548 176.870 0.206 0.000 1.092 46 L CA 1.447 56.391 54.840 0.172 0.000 0.759 46 L CB -0.562 41.588 42.059 0.153 0.000 0.903 46 L HN 0.485 nan 8.230 nan 0.000 0.435 47 E N 0.002 120.259 120.200 0.096 0.000 2.072 47 E HA -0.205 4.142 4.350 -0.005 0.000 0.191 47 E C 2.071 178.717 176.600 0.077 0.000 0.985 47 E CA 1.136 57.591 56.400 0.092 0.000 0.801 47 E CB 0.027 29.750 29.700 0.038 0.000 0.750 47 E HN 0.546 nan 8.360 nan 0.000 0.452 48 E N 0.653 120.870 120.200 0.028 0.000 2.046 48 E HA -0.199 4.148 4.350 -0.005 0.000 0.190 48 E C 2.077 178.647 176.600 -0.050 0.000 0.982 48 E CA 0.856 57.253 56.400 -0.005 0.000 0.800 48 E CB -0.014 29.672 29.700 -0.024 0.000 0.756 48 E HN 0.065 nan 8.360 nan 0.000 0.449 49 E N 0.741 120.875 120.200 -0.110 0.000 2.086 49 E HA -0.197 4.150 4.350 -0.005 0.000 0.200 49 E C 1.012 177.338 176.600 -0.456 0.000 1.012 49 E CA 1.445 57.646 56.400 -0.331 0.000 0.812 49 E CB -0.209 29.199 29.700 -0.486 0.000 0.743 49 E HN 0.229 nan 8.360 nan 0.000 0.453 50 F N 0.626 120.592 119.950 0.026 0.000 2.639 50 F HA 0.223 4.750 4.527 -0.001 0.000 0.300 50 F C 0.008 175.830 175.800 0.036 0.000 1.109 50 F CA -0.124 57.897 58.000 0.036 0.000 1.335 50 F CB 0.300 39.333 39.000 0.054 0.000 1.014 50 F HN -0.193 nan 8.300 nan 0.000 0.537 51 D N 1.966 122.435 120.400 0.114 0.000 2.802 51 D HA -0.220 4.417 4.640 -0.005 0.000 0.229 51 D C 0.163 176.532 176.300 0.114 0.000 1.203 51 D CA 1.208 55.260 54.000 0.086 0.000 0.712 51 D CB -0.642 40.194 40.800 0.060 0.000 0.973 51 D HN 0.316 nan 8.370 nan 0.000 0.407 52 T N -0.256 114.375 114.554 0.128 0.000 3.012 52 T HA 0.222 4.569 4.350 -0.005 0.000 0.330 52 T C -1.120 173.644 174.700 0.107 0.000 1.321 52 T CA -0.756 61.419 62.100 0.126 0.000 1.067 52 T CB 1.671 70.637 68.868 0.163 0.000 1.235 52 T HN -0.086 nan 8.240 nan 0.000 0.479 53 E N 2.904 123.158 120.200 0.089 0.000 2.331 53 E HA 0.405 4.752 4.350 -0.005 0.000 0.272 53 E C -0.266 176.380 176.600 0.076 0.000 1.036 53 E CA -0.309 56.129 56.400 0.064 0.000 0.864 53 E CB 1.188 30.919 29.700 0.051 0.000 1.035 53 E HN 0.565 nan 8.360 nan 0.000 0.408 54 I N 5.142 125.719 120.570 0.010 0.000 2.354 54 I HA 0.180 4.347 4.170 -0.005 0.000 0.286 54 I C -1.967 174.118 176.117 -0.053 0.000 1.007 54 I CA -2.056 59.202 61.300 -0.071 0.000 1.167 54 I CB 1.559 39.377 38.000 -0.304 0.000 1.320 54 I HN 0.110 nan 8.210 nan 0.000 0.458 55 P HA 0.036 nan 4.420 nan 0.000 0.268 55 P C -0.077 177.211 177.300 -0.019 0.000 1.205 55 P CA -0.051 63.059 63.100 0.018 0.000 0.771 55 P CB 1.126 32.864 31.700 0.064 0.000 0.858 56 D N 1.962 122.354 120.400 -0.014 0.000 2.149 56 D HA -0.198 4.439 4.640 -0.005 0.000 0.194 56 D C 1.554 177.844 176.300 -0.016 0.000 1.001 56 D CA 1.518 55.506 54.000 -0.021 0.000 0.849 56 D CB -0.080 40.715 40.800 -0.008 0.000 0.939 56 D HN 0.505 nan 8.370 nan 0.000 0.449 57 E N 0.538 120.740 120.200 0.004 0.000 2.268 57 E HA -0.117 4.230 4.350 -0.005 0.000 0.195 57 E C 1.900 178.511 176.600 0.017 0.000 0.995 57 E CA 0.540 56.948 56.400 0.013 0.000 0.836 57 E CB 0.004 29.720 29.700 0.026 0.000 0.763 57 E HN 0.546 nan 8.360 nan 0.000 0.491 58 E N 0.251 120.461 120.200 0.016 0.000 2.140 58 E HA 0.042 4.389 4.350 -0.005 0.000 0.191 58 E C 2.049 178.591 176.600 -0.096 0.000 0.973 58 E CA 0.525 56.941 56.400 0.027 0.000 0.829 58 E CB 0.066 29.855 29.700 0.148 0.000 0.781 58 E HN 0.123 nan 8.360 nan 0.000 0.466 59 A N 2.239 124.967 122.820 -0.154 0.000 1.908 59 A HA -0.266 4.051 4.320 -0.005 0.000 0.218 59 A C 2.072 179.611 177.584 -0.076 0.000 1.181 59 A CA 1.937 53.869 52.037 -0.175 0.000 0.627 59 A CB -0.671 18.244 19.000 -0.142 0.000 0.818 59 A HN 0.365 nan 8.150 nan 0.000 0.445 60 E N 0.358 120.534 120.200 -0.040 0.000 2.267 60 E HA -0.211 4.136 4.350 -0.005 0.000 0.197 60 E C 1.601 178.195 176.600 -0.009 0.000 0.998 60 E CA 1.667 58.059 56.400 -0.014 0.000 0.830 60 E CB -0.277 29.419 29.700 -0.007 0.000 0.751 60 E HN 0.636 nan 8.360 nan 0.000 0.491 61 K N 0.434 120.826 120.400 -0.013 0.000 2.361 61 K HA 0.163 4.480 4.320 -0.005 0.000 0.196 61 K C 0.409 176.995 176.600 -0.023 0.000 1.039 61 K CA 0.228 56.509 56.287 -0.010 0.000 1.001 61 K CB 0.169 32.676 32.500 0.011 0.000 0.795 61 K HN 0.210 nan 8.250 nan 0.000 0.495 62 I N 3.147 123.708 120.570 -0.015 0.000 2.501 62 I HA -0.065 4.101 4.170 -0.005 0.000 0.305 62 I C 0.905 177.042 176.117 0.034 0.000 1.197 62 I CA 0.364 61.676 61.300 0.019 0.000 1.793 62 I CB -0.285 37.735 38.000 0.033 0.000 1.521 62 I HN 0.199 nan 8.210 nan 0.000 0.843 63 T N -1.386 113.059 114.554 -0.182 0.000 3.010 63 T HA 0.133 4.480 4.350 -0.005 0.000 0.257 63 T C 0.642 174.791 174.700 -0.919 0.000 1.020 63 T CA -0.025 61.873 62.100 -0.338 0.000 0.938 63 T CB 0.170 68.937 68.868 -0.167 0.000 1.049 63 T HN 0.502 nan 8.240 nan 0.000 0.522 64 T N -1.711 112.277 114.554 -0.943 0.000 2.883 64 T HA 0.601 4.948 4.350 -0.005 0.000 0.296 64 T C 1.086 175.389 174.700 -0.662 0.000 1.117 64 T CA -0.463 61.107 62.100 -0.882 0.000 1.006 64 T CB 1.671 70.322 68.868 -0.361 0.000 1.191 64 T HN -0.204 nan 8.240 nan 0.000 0.508 65 V N 0.964 120.712 119.914 -0.276 0.000 2.287 65 V HA -0.170 3.947 4.120 -0.005 0.000 0.248 65 V C 2.953 179.071 176.094 0.039 0.000 1.053 65 V CA 2.315 64.664 62.300 0.080 0.000 1.027 65 V CB -0.999 30.891 31.823 0.113 0.000 0.646 65 V HN 0.971 nan 8.190 nan 0.000 0.447 66 Q N 0.392 120.178 119.800 -0.024 0.000 2.124 66 Q HA -0.131 4.206 4.340 -0.005 0.000 0.202 66 Q C 2.130 178.130 176.000 -0.000 0.000 0.977 66 Q CA 2.100 57.899 55.803 -0.007 0.000 0.850 66 Q CB -0.629 28.095 28.738 -0.023 0.000 0.901 66 Q HN 0.617 nan 8.270 nan 0.000 0.429 67 A N 0.014 122.811 122.820 -0.037 0.000 1.933 67 A HA -0.031 4.286 4.320 -0.005 0.000 0.218 67 A C 2.251 179.873 177.584 0.064 0.000 1.175 67 A CA 1.744 53.778 52.037 -0.006 0.000 0.628 67 A CB -1.052 17.910 19.000 -0.063 0.000 0.814 67 A HN 0.492 nan 8.150 nan 0.000 0.444 68 A N 0.015 122.891 122.820 0.094 0.000 1.898 68 A HA -0.064 4.253 4.320 -0.005 0.000 0.216 68 A C 2.119 179.774 177.584 0.119 0.000 1.181 68 A CA 1.481 53.613 52.037 0.158 0.000 0.620 68 A CB -0.585 18.579 19.000 0.272 0.000 0.819 68 A HN 0.488 nan 8.150 nan 0.000 0.442 69 I N -0.007 120.614 120.570 0.085 0.000 2.179 69 I HA -0.248 3.918 4.170 -0.005 0.000 0.242 69 I C 1.863 177.996 176.117 0.026 0.000 1.088 69 I CA 1.551 62.876 61.300 0.042 0.000 1.357 69 I CB -0.499 37.525 38.000 0.039 0.000 1.051 69 I HN 0.262 nan 8.210 nan 0.000 0.409 70 D N 0.025 120.451 120.400 0.044 0.000 2.149 70 D HA -0.242 4.395 4.640 -0.005 0.000 0.198 70 D C 1.900 178.235 176.300 0.059 0.000 0.990 70 D CA 1.415 55.438 54.000 0.038 0.000 0.839 70 D CB -0.394 40.431 40.800 0.040 0.000 0.948 70 D HN 0.398 nan 8.370 nan 0.000 0.460 71 Y N 1.374 121.671 120.300 -0.005 0.000 2.114 71 Y HA -0.195 4.350 4.550 -0.007 0.000 0.284 71 Y C 2.195 178.081 175.900 -0.023 0.000 1.143 71 Y CA 1.295 59.389 58.100 -0.010 0.000 1.135 71 Y CB -0.161 38.241 38.460 -0.096 0.000 0.980 71 Y HN -0.161 nan 8.280 nan 0.000 0.499 72 I N 0.964 121.534 120.570 0.001 0.000 2.226 72 I HA -0.333 3.834 4.170 -0.005 0.000 0.245 72 I C 1.949 177.943 176.117 -0.205 0.000 1.100 72 I CA 1.725 62.897 61.300 -0.214 0.000 1.374 72 I CB -1.609 36.110 38.000 -0.469 0.000 1.057 72 I HN 0.433 nan 8.210 nan 0.000 0.413 73 N N 0.626 119.248 118.700 -0.130 0.000 2.043 73 N HA -0.151 4.586 4.740 -0.005 0.000 0.193 73 N C 1.988 177.443 175.510 -0.091 0.000 1.037 73 N CA 1.285 54.278 53.050 -0.096 0.000 0.851 73 N CB -0.398 38.055 38.487 -0.057 0.000 1.027 73 N HN 0.410 nan 8.380 nan 0.000 0.422 74 G N -0.085 108.668 108.800 -0.078 0.000 2.499 74 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.221 74 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.221 74 G C 0.242 174.970 174.900 -0.287 0.000 1.109 74 G CA 1.044 46.061 45.100 -0.138 0.000 0.749 74 G HN 0.451 nan 8.290 nan 0.000 0.568 75 H N -0.159 118.718 119.070 -0.323 0.000 2.591 75 H HA 0.499 5.051 4.556 -0.007 0.000 0.302 75 H C 0.361 175.590 175.328 -0.165 0.000 1.163 75 H CA -0.230 55.652 56.048 -0.277 0.000 1.049 75 H CB -0.202 29.310 29.762 -0.417 0.000 1.543 75 H HN 0.386 nan 8.280 nan 0.000 0.523 76 Q N 0.000 119.751 119.800 -0.082 0.000 2.315 76 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 76 Q CA 0.000 55.773 55.803 -0.051 0.000 1.022 76 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 76 Q HN 0.000 nan 8.270 nan 0.000 0.481