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 1bwo_1_A DATA FIRST_RESID 1 DATA SEQUENCE IDcGHVDSLV RPcLSYVQGG PGPSGQccDG VKNLHNQARS QSDRQSAcNc DATA SEQUENCE LKGIARGIHN LNEDNARSIP PKcGVNLPYT ISLNIDcSRV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.151 176.117 0.057 0.000 1.063 1 I CA 0.000 61.332 61.300 0.053 0.000 1.566 1 I CB 0.000 38.044 38.000 0.074 0.000 1.214 2 D N 4.701 125.145 120.400 0.074 0.000 2.348 2 D HA 0.140 4.783 4.640 0.005 0.000 0.253 2 D C 0.883 177.237 176.300 0.089 0.000 1.161 2 D CA -0.106 53.937 54.000 0.072 0.000 0.876 2 D CB 1.467 42.306 40.800 0.064 0.000 1.160 2 D HN 0.634 nan 8.370 nan 0.000 0.459 3 c N 3.219 121.853 118.600 0.057 0.000 2.419 3 c HA -0.056 4.517 4.570 0.005 0.000 0.281 3 c C 2.474 176.594 174.090 0.049 0.000 1.336 3 c CA 0.916 57.272 56.329 0.045 0.000 1.770 3 c CB -0.967 41.561 42.510 0.031 0.000 1.929 3 c HN 0.819 nan 8.230 nan 0.000 0.509 4 G N -0.857 107.981 108.800 0.062 0.000 2.402 4 G HA2 -0.246 3.717 3.960 0.005 0.000 0.216 4 G HA3 -0.246 3.717 3.960 0.005 0.000 0.216 4 G C 1.297 176.253 174.900 0.095 0.000 1.162 4 G CA 1.222 46.360 45.100 0.063 0.000 0.777 4 G HN 0.636 nan 8.290 nan 0.000 0.539 5 H N 0.337 119.413 119.070 0.009 0.000 2.326 5 H HA 0.007 4.563 4.556 -0.000 0.000 0.301 5 H C 2.595 177.931 175.328 0.012 0.000 1.081 5 H CA 1.447 57.500 56.048 0.009 0.000 1.334 5 H CB -0.384 29.384 29.762 0.009 0.000 1.385 5 H HN 0.084 nan 8.280 nan 0.000 0.504 6 V N 0.641 120.532 119.914 -0.039 0.000 2.252 6 V HA -0.300 3.822 4.120 0.005 0.000 0.249 6 V C 2.266 178.312 176.094 -0.079 0.000 1.056 6 V CA 2.388 64.631 62.300 -0.094 0.000 1.022 6 V CB -0.694 31.122 31.823 -0.012 0.000 0.641 6 V HN 0.543 nan 8.190 nan 0.000 0.445 7 D N -0.306 120.077 120.400 -0.029 0.000 2.133 7 D HA -0.180 4.462 4.640 0.005 0.000 0.195 7 D C 2.231 178.513 176.300 -0.030 0.000 0.997 7 D CA 1.779 55.768 54.000 -0.018 0.000 0.840 7 D CB -0.067 40.734 40.800 0.002 0.000 0.947 7 D HN 0.409 nan 8.370 nan 0.000 0.452 8 S N -0.632 115.046 115.700 -0.036 0.000 2.382 8 S HA -0.078 4.395 4.470 0.005 0.000 0.228 8 S C 2.009 176.571 174.600 -0.063 0.000 1.027 8 S CA 0.503 58.684 58.200 -0.031 0.000 0.991 8 S CB -0.214 62.989 63.200 0.005 0.000 0.823 8 S HN 0.319 nan 8.310 nan 0.000 0.469 9 L N 1.193 122.337 121.223 -0.131 0.000 2.056 9 L HA -0.042 4.300 4.340 0.005 0.000 0.207 9 L C 2.226 179.059 176.870 -0.061 0.000 1.078 9 L CA 1.099 55.866 54.840 -0.123 0.000 0.749 9 L CB -0.558 41.385 42.059 -0.195 0.000 0.901 9 L HN 0.352 nan 8.230 nan 0.000 0.433 10 V N -4.195 115.691 119.914 -0.047 0.000 3.647 10 V HA 0.085 4.208 4.120 0.005 0.000 0.279 10 V C 2.265 178.355 176.094 -0.006 0.000 1.314 10 V CA 0.186 62.475 62.300 -0.018 0.000 1.125 10 V CB -0.235 31.584 31.823 -0.008 0.000 0.907 10 V HN 0.263 nan 8.190 nan 0.000 0.434 11 R N 1.788 122.282 120.500 -0.011 0.000 2.119 11 R HA -0.107 4.236 4.340 0.005 0.000 0.246 11 R C -0.316 175.987 176.300 0.004 0.000 1.146 11 R CA 2.621 58.718 56.100 -0.004 0.000 0.962 11 R CB -1.482 28.814 30.300 -0.007 0.000 0.863 11 R HN 0.514 nan 8.270 nan 0.000 0.442 12 P HA -0.069 nan 4.420 nan 0.000 0.228 12 P C 0.279 177.593 177.300 0.025 0.000 1.151 12 P CA 0.922 64.027 63.100 0.008 0.000 0.770 12 P CB 0.016 31.716 31.700 -0.001 0.000 0.786 13 c N -2.053 116.568 118.600 0.036 0.000 2.618 13 c HA 0.145 4.718 4.570 0.005 0.000 0.264 13 c C 2.440 176.587 174.090 0.096 0.000 1.334 13 c CA -0.350 56.026 56.329 0.079 0.000 1.731 13 c CB -1.888 40.670 42.510 0.081 0.000 1.852 13 c HN 0.201 nan 8.230 nan 0.000 0.566 14 L N 2.845 124.099 121.223 0.052 0.000 1.997 14 L HA -0.208 4.135 4.340 0.005 0.000 0.216 14 L C 2.767 179.662 176.870 0.041 0.000 1.074 14 L CA 2.843 57.703 54.840 0.034 0.000 0.763 14 L CB -0.788 41.278 42.059 0.011 0.000 0.890 14 L HN 0.424 nan 8.230 nan 0.000 0.434 15 S N -1.799 113.933 115.700 0.054 0.000 2.383 15 S HA -0.313 4.160 4.470 0.005 0.000 0.229 15 S C 2.092 176.747 174.600 0.091 0.000 1.030 15 S CA 1.476 59.711 58.200 0.058 0.000 1.002 15 S CB -1.304 61.931 63.200 0.058 0.000 0.829 15 S HN 0.616 nan 8.310 nan 0.000 0.467 16 Y N 3.432 123.729 120.300 -0.004 0.000 2.184 16 Y HA -0.000 4.553 4.550 0.006 0.000 0.290 16 Y C 2.439 178.338 175.900 -0.001 0.000 1.129 16 Y CA 1.302 59.400 58.100 -0.003 0.000 1.144 16 Y CB -0.611 37.846 38.460 -0.005 0.000 0.995 16 Y HN 0.216 nan 8.280 nan 0.000 0.513 17 V N -1.097 118.759 119.914 -0.096 0.000 3.078 17 V HA -0.163 3.960 4.120 0.005 0.000 0.265 17 V C 1.199 177.208 176.094 -0.142 0.000 1.122 17 V CA 1.757 63.950 62.300 -0.177 0.000 1.141 17 V CB -0.786 31.011 31.823 -0.044 0.000 0.735 17 V HN 0.500 nan 8.190 nan 0.000 0.498 18 Q N 0.751 120.494 119.800 -0.096 0.000 2.246 18 Q HA 0.398 4.741 4.340 0.005 0.000 0.202 18 Q C 1.559 177.516 176.000 -0.073 0.000 0.883 18 Q CA 0.492 56.259 55.803 -0.060 0.000 0.952 18 Q CB 0.836 29.562 28.738 -0.021 0.000 1.078 18 Q HN 0.888 nan 8.270 nan 0.000 0.493 19 G N 0.156 108.876 108.800 -0.134 0.000 2.179 19 G HA2 -0.204 3.759 3.960 0.005 0.000 0.220 19 G HA3 -0.204 3.759 3.960 0.005 0.000 0.220 19 G C 0.388 175.257 174.900 -0.052 0.000 0.990 19 G CA -0.392 44.642 45.100 -0.110 0.000 0.646 19 G HN 0.511 nan 8.290 nan 0.000 0.517 20 G N 0.254 109.047 108.800 -0.011 0.000 2.588 20 G HA2 0.692 4.655 3.960 0.005 0.000 0.281 20 G HA3 0.692 4.655 3.960 0.005 0.000 0.281 20 G C -1.709 173.285 174.900 0.157 0.000 1.236 20 G CA -0.508 44.628 45.100 0.059 0.000 0.969 20 G HN 0.263 nan 8.290 nan 0.000 0.504 21 P HA 0.478 nan 4.420 nan 0.000 0.272 21 P C 0.332 177.738 177.300 0.178 0.000 1.223 21 P CA 0.453 63.647 63.100 0.157 0.000 0.784 21 P CB 1.530 33.273 31.700 0.072 0.000 0.923 22 G N 1.453 110.288 108.800 0.058 0.000 2.356 22 G HA2 0.180 4.143 3.960 0.005 0.000 0.266 22 G HA3 0.180 4.143 3.960 0.005 0.000 0.266 22 G C -3.266 171.214 174.900 -0.699 0.000 1.312 22 G CA -0.775 44.169 45.100 -0.260 0.000 0.922 22 G HN 0.502 nan 8.290 nan 0.000 0.480 23 P HA 0.405 nan 4.420 nan 0.000 0.275 23 P C 0.459 177.577 177.300 -0.305 0.000 1.227 23 P CA 0.224 62.883 63.100 -0.736 0.000 0.781 23 P CB 1.404 32.727 31.700 -0.628 0.000 0.906 24 S N 1.154 116.750 115.700 -0.172 0.000 2.600 24 S HA 0.237 4.710 4.470 0.005 0.000 0.265 24 S C 1.778 176.328 174.600 -0.084 0.000 1.325 24 S CA 0.128 58.271 58.200 -0.096 0.000 1.002 24 S CB 0.205 63.376 63.200 -0.048 0.000 0.921 24 S HN 0.567 nan 8.310 nan 0.000 0.554 25 G N 0.521 109.285 108.800 -0.060 0.000 2.432 25 G HA2 -0.161 3.802 3.960 0.005 0.000 0.219 25 G HA3 -0.161 3.802 3.960 0.005 0.000 0.219 25 G C 1.255 176.132 174.900 -0.039 0.000 1.135 25 G CA 0.740 45.811 45.100 -0.049 0.000 0.767 25 G HN 0.694 nan 8.290 nan 0.000 0.550 26 Q N -0.415 119.366 119.800 -0.031 0.000 2.119 26 Q HA -0.047 4.296 4.340 0.005 0.000 0.201 26 Q C 2.538 178.524 176.000 -0.024 0.000 0.972 26 Q CA 1.173 56.963 55.803 -0.022 0.000 0.847 26 Q CB -0.919 27.810 28.738 -0.015 0.000 0.903 26 Q HN 0.538 nan 8.270 nan 0.000 0.433 27 c N -0.793 117.789 118.600 -0.031 0.000 2.462 27 c HA -0.174 4.399 4.570 0.005 0.000 0.278 27 c C 2.662 176.732 174.090 -0.034 0.000 1.253 27 c CA 0.857 57.170 56.329 -0.026 0.000 1.713 27 c CB -1.079 41.412 42.510 -0.032 0.000 2.049 27 c HN 0.665 nan 8.230 nan 0.000 0.477 28 c N 0.872 119.441 118.600 -0.052 0.000 2.413 28 c HA -0.095 4.478 4.570 0.005 0.000 0.276 28 c C 2.289 176.360 174.090 -0.031 0.000 1.248 28 c CA 1.602 57.901 56.329 -0.050 0.000 1.742 28 c CB -1.428 41.044 42.510 -0.063 0.000 2.017 28 c HN 0.637 nan 8.230 nan 0.000 0.481 29 D N 0.471 120.856 120.400 -0.025 0.000 2.117 29 D HA -0.049 4.594 4.640 0.005 0.000 0.197 29 D C 2.333 178.627 176.300 -0.010 0.000 0.987 29 D CA 1.768 55.760 54.000 -0.014 0.000 0.829 29 D CB -0.836 39.956 40.800 -0.012 0.000 0.961 29 D HN 0.558 nan 8.370 nan 0.000 0.460 30 G N 0.571 109.361 108.800 -0.017 0.000 2.418 30 G HA2 -0.210 3.753 3.960 0.005 0.000 0.217 30 G HA3 -0.210 3.753 3.960 0.005 0.000 0.217 30 G C 1.856 176.746 174.900 -0.017 0.000 1.158 30 G CA 0.739 45.824 45.100 -0.024 0.000 0.771 30 G HN 0.244 nan 8.290 nan 0.000 0.545 31 V N 0.468 120.376 119.914 -0.010 0.000 2.427 31 V HA -0.129 3.994 4.120 0.005 0.000 0.248 31 V C 2.774 178.884 176.094 0.026 0.000 1.051 31 V CA 2.105 64.406 62.300 0.001 0.000 1.048 31 V CB -0.329 31.485 31.823 -0.015 0.000 0.666 31 V HN 0.335 nan 8.190 nan 0.000 0.456 32 K N -0.086 120.326 120.400 0.019 0.000 2.057 32 K HA -0.125 4.198 4.320 0.005 0.000 0.206 32 K C 2.087 178.735 176.600 0.081 0.000 1.050 32 K CA 1.321 57.641 56.287 0.055 0.000 0.935 32 K CB -0.216 32.300 32.500 0.027 0.000 0.715 32 K HN 0.406 nan 8.250 nan 0.000 0.439 33 N N 1.202 119.926 118.700 0.041 0.000 2.120 33 N HA -0.160 4.583 4.740 0.005 0.000 0.188 33 N C 1.771 177.303 175.510 0.037 0.000 1.024 33 N CA 0.849 53.920 53.050 0.034 0.000 0.852 33 N CB -0.206 38.288 38.487 0.013 0.000 1.003 33 N HN 0.064 nan 8.380 nan 0.000 0.424 34 L N 1.017 122.258 121.223 0.029 0.000 2.046 34 L HA -0.133 4.209 4.340 0.005 0.000 0.208 34 L C 2.297 179.214 176.870 0.078 0.000 1.077 34 L CA 1.722 56.581 54.840 0.030 0.000 0.747 34 L CB -0.753 41.315 42.059 0.015 0.000 0.896 34 L HN 0.336 nan 8.230 nan 0.000 0.432 35 H N -0.617 118.453 119.070 0.000 0.000 2.387 35 H HA -0.156 4.402 4.556 0.003 0.000 0.299 35 H C 1.772 177.106 175.328 0.010 0.000 1.090 35 H CA 1.980 58.030 56.048 0.005 0.000 1.332 35 H CB 0.172 29.930 29.762 -0.006 0.000 1.386 35 H HN 0.562 nan 8.280 nan 0.000 0.516 36 N N -0.338 118.347 118.700 -0.024 0.000 2.354 36 N HA -0.093 4.650 4.740 0.005 0.000 0.179 36 N C 1.783 177.263 175.510 -0.050 0.000 1.021 36 N CA 0.468 53.477 53.050 -0.069 0.000 0.887 36 N CB 0.209 38.697 38.487 0.002 0.000 0.974 36 N HN 0.517 nan 8.380 nan 0.000 0.437 37 Q N 0.150 119.945 119.800 -0.008 0.000 2.259 37 Q HA 0.198 4.541 4.340 0.005 0.000 0.201 37 Q C 0.314 176.319 176.000 0.008 0.000 0.938 37 Q CA 0.186 56.000 55.803 0.018 0.000 0.872 37 Q CB 0.434 29.218 28.738 0.076 0.000 0.971 37 Q HN 0.164 nan 8.270 nan 0.000 0.494 38 A N 1.360 124.182 122.820 0.004 0.000 2.915 38 A HA 0.155 4.478 4.320 0.005 0.000 0.292 38 A C 0.563 178.133 177.584 -0.023 0.000 1.632 38 A CA -0.109 51.933 52.037 0.009 0.000 1.337 38 A CB -0.145 18.875 19.000 0.035 0.000 1.111 38 A HN 0.219 nan 8.150 nan 0.000 0.569 39 R N 0.920 121.403 120.500 -0.027 0.000 2.103 39 R HA 0.050 4.393 4.340 0.005 0.000 0.212 39 R C 1.121 177.412 176.300 -0.015 0.000 1.107 39 R CA 0.958 57.034 56.100 -0.041 0.000 1.025 39 R CB -0.157 30.114 30.300 -0.047 0.000 0.929 39 R HN 0.730 nan 8.270 nan 0.000 0.456 40 S N 0.930 116.627 115.700 -0.004 0.000 2.593 40 S HA -0.018 4.455 4.470 0.005 0.000 0.269 40 S C 1.074 175.680 174.600 0.010 0.000 1.334 40 S CA -0.644 57.558 58.200 0.003 0.000 1.015 40 S CB 1.700 64.902 63.200 0.003 0.000 0.912 40 S HN 0.125 nan 8.310 nan 0.000 0.541 41 Q N 1.338 121.145 119.800 0.012 0.000 2.112 41 Q HA -0.188 4.155 4.340 0.005 0.000 0.206 41 Q C 2.178 178.187 176.000 0.015 0.000 0.987 41 Q CA 2.516 58.329 55.803 0.015 0.000 0.858 41 Q CB -0.820 27.925 28.738 0.012 0.000 0.905 41 Q HN 0.985 nan 8.270 nan 0.000 0.420 42 S N 0.474 116.181 115.700 0.012 0.000 2.368 42 S HA -0.147 4.326 4.470 0.005 0.000 0.225 42 S C 1.526 176.136 174.600 0.017 0.000 1.030 42 S CA 1.374 59.581 58.200 0.012 0.000 0.999 42 S CB -0.316 62.889 63.200 0.009 0.000 0.844 42 S HN 0.310 nan 8.310 nan 0.000 0.459 43 D N 1.519 121.930 120.400 0.019 0.000 2.149 43 D HA 0.024 4.667 4.640 0.005 0.000 0.201 43 D C 2.333 178.652 176.300 0.032 0.000 0.972 43 D CA 0.766 54.781 54.000 0.025 0.000 0.835 43 D CB -0.194 40.620 40.800 0.023 0.000 0.966 43 D HN 0.446 nan 8.370 nan 0.000 0.476 44 R N 0.394 120.914 120.500 0.033 0.000 2.075 44 R HA -0.107 4.236 4.340 0.005 0.000 0.232 44 R C 2.288 178.613 176.300 0.041 0.000 1.126 44 R CA 0.882 57.011 56.100 0.048 0.000 0.963 44 R CB -0.370 29.965 30.300 0.058 0.000 0.858 44 R HN 0.278 nan 8.270 nan 0.000 0.435 45 Q N 0.586 120.402 119.800 0.026 0.000 2.079 45 Q HA -0.134 4.209 4.340 0.005 0.000 0.200 45 Q C 2.185 178.196 176.000 0.018 0.000 0.974 45 Q CA 1.781 57.594 55.803 0.016 0.000 0.840 45 Q CB -0.014 28.728 28.738 0.008 0.000 0.898 45 Q HN 0.169 nan 8.270 nan 0.000 0.430 46 S N -0.507 115.206 115.700 0.022 0.000 2.356 46 S HA -0.142 4.331 4.470 0.005 0.000 0.223 46 S C 1.937 176.555 174.600 0.029 0.000 1.032 46 S CA 1.228 59.442 58.200 0.024 0.000 1.005 46 S CB -0.421 62.795 63.200 0.026 0.000 0.867 46 S HN 0.567 nan 8.310 nan 0.000 0.449 47 A N 0.134 122.975 122.820 0.036 0.000 1.933 47 A HA -0.134 4.189 4.320 0.005 0.000 0.218 47 A C 2.598 180.205 177.584 0.038 0.000 1.175 47 A CA 1.686 53.747 52.037 0.040 0.000 0.628 47 A CB -1.553 17.475 19.000 0.048 0.000 0.814 47 A HN 0.740 nan 8.150 nan 0.000 0.444 48 c N 0.079 118.702 118.600 0.039 0.000 2.436 48 c HA -0.129 4.443 4.570 0.005 0.000 0.277 48 c C 2.507 176.611 174.090 0.024 0.000 1.241 48 c CA 1.552 57.902 56.329 0.035 0.000 1.721 48 c CB -1.838 40.687 42.510 0.025 0.000 2.043 48 c HN 0.727 nan 8.230 nan 0.000 0.472 49 N N -0.611 118.100 118.700 0.018 0.000 2.149 49 N HA -0.161 4.582 4.740 0.005 0.000 0.188 49 N C 1.771 177.291 175.510 0.017 0.000 1.019 49 N CA 1.849 54.907 53.050 0.014 0.000 0.857 49 N CB -0.237 38.257 38.487 0.012 0.000 0.997 49 N HN 0.586 nan 8.380 nan 0.000 0.426 50 c N 0.558 119.170 118.600 0.021 0.000 2.436 50 c HA -0.052 4.520 4.570 0.005 0.000 0.277 50 c C 2.572 176.674 174.090 0.020 0.000 1.241 50 c CA 0.455 56.797 56.329 0.021 0.000 1.721 50 c CB -1.131 41.394 42.510 0.024 0.000 2.043 50 c HN 0.451 nan 8.230 nan 0.000 0.472 51 L N 0.727 121.963 121.223 0.023 0.000 2.079 51 L HA -0.188 4.155 4.340 0.005 0.000 0.210 51 L C 2.656 179.539 176.870 0.022 0.000 1.081 51 L CA 1.612 56.466 54.840 0.023 0.000 0.752 51 L CB -0.637 41.441 42.059 0.031 0.000 0.896 51 L HN 0.426 nan 8.230 nan 0.000 0.433 52 K N 0.106 120.518 120.400 0.021 0.000 2.097 52 K HA -0.116 4.207 4.320 0.005 0.000 0.205 52 K C 2.016 178.626 176.600 0.017 0.000 1.050 52 K CA 1.240 57.538 56.287 0.018 0.000 0.938 52 K CB -0.159 32.349 32.500 0.013 0.000 0.718 52 K HN 0.324 nan 8.250 nan 0.000 0.442 53 G N 1.055 109.865 108.800 0.016 0.000 2.421 53 G HA2 -0.145 3.818 3.960 0.005 0.000 0.217 53 G HA3 -0.145 3.818 3.960 0.005 0.000 0.217 53 G C 1.456 176.367 174.900 0.018 0.000 1.143 53 G CA 0.429 45.539 45.100 0.016 0.000 0.784 53 G HN 0.215 nan 8.290 nan 0.000 0.541 54 I N 1.178 121.758 120.570 0.017 0.000 2.286 54 I HA -0.080 4.093 4.170 0.005 0.000 0.245 54 I C 3.241 179.368 176.117 0.017 0.000 1.104 54 I CA 0.811 62.120 61.300 0.015 0.000 1.397 54 I CB -0.155 37.852 38.000 0.012 0.000 1.072 54 I HN 0.227 nan 8.210 nan 0.000 0.417 55 A N 0.753 123.585 122.820 0.019 0.000 1.902 55 A HA -0.165 4.158 4.320 0.005 0.000 0.217 55 A C 2.252 179.852 177.584 0.027 0.000 1.181 55 A CA 1.251 53.300 52.037 0.021 0.000 0.623 55 A CB -0.401 18.610 19.000 0.020 0.000 0.818 55 A HN 0.223 nan 8.150 nan 0.000 0.443 56 R N -0.409 120.107 120.500 0.026 0.000 2.285 56 R HA -0.067 4.276 4.340 0.005 0.000 0.213 56 R C 1.748 178.078 176.300 0.050 0.000 1.068 56 R CA 0.920 57.039 56.100 0.031 0.000 1.004 56 R CB -0.780 29.533 30.300 0.022 0.000 0.873 56 R HN 0.524 nan 8.270 nan 0.000 0.467 57 G N -0.378 108.454 108.800 0.054 0.000 3.126 57 G HA2 0.150 4.113 3.960 0.005 0.000 0.224 57 G HA3 0.150 4.113 3.960 0.005 0.000 0.224 57 G C 0.421 175.385 174.900 0.106 0.000 1.142 57 G CA -0.352 44.797 45.100 0.082 0.000 0.759 57 G HN 0.091 nan 8.290 nan 0.000 0.550 58 I N 2.314 122.937 120.570 0.088 0.000 2.325 58 I HA 0.226 4.399 4.170 0.005 0.000 0.291 58 I C -0.193 176.039 176.117 0.192 0.000 1.019 58 I CA -1.059 60.284 61.300 0.071 0.000 1.302 58 I CB 0.861 38.877 38.000 0.026 0.000 1.401 58 I HN 0.020 nan 8.210 nan 0.000 0.485 59 H N 5.436 124.502 119.070 -0.008 0.000 2.764 59 H HA 0.123 4.682 4.556 0.006 0.000 0.341 59 H C 0.385 175.705 175.328 -0.014 0.000 1.072 59 H CA -0.510 55.532 56.048 -0.009 0.000 1.444 59 H CB -0.002 29.756 29.762 -0.007 0.000 1.458 59 H HN 0.541 nan 8.280 nan 0.000 0.572 60 N N -0.087 118.670 118.700 0.096 0.000 2.740 60 N HA -0.232 4.511 4.740 0.005 0.000 0.248 60 N C -0.678 174.841 175.510 0.015 0.000 1.062 60 N CA -0.104 52.969 53.050 0.038 0.000 0.704 60 N CB -0.789 37.720 38.487 0.037 0.000 0.968 60 N HN 0.382 nan 8.380 nan 0.000 0.547 61 L N 0.533 121.766 121.223 0.017 0.000 2.453 61 L HA 0.235 4.577 4.340 0.005 0.000 0.272 61 L C 0.324 177.176 176.870 -0.031 0.000 1.182 61 L CA 0.166 55.002 54.840 -0.007 0.000 0.858 61 L CB 0.645 42.707 42.059 0.005 0.000 1.120 61 L HN 0.129 nan 8.230 nan 0.000 0.474 62 N N 3.668 122.330 118.700 -0.064 0.000 2.546 62 N HA 0.068 4.810 4.740 0.005 0.000 0.238 62 N C 0.498 175.959 175.510 -0.081 0.000 0.984 62 N CA -0.069 52.931 53.050 -0.083 0.000 0.935 62 N CB 0.949 39.355 38.487 -0.136 0.000 1.122 62 N HN 0.925 nan 8.380 nan 0.000 0.510 63 E N 2.302 122.474 120.200 -0.047 0.000 2.153 63 E HA -0.227 4.126 4.350 0.005 0.000 0.194 63 E C 0.649 177.230 176.600 -0.031 0.000 0.988 63 E CA 1.227 57.609 56.400 -0.030 0.000 0.811 63 E CB 0.222 29.914 29.700 -0.013 0.000 0.746 63 E HN 0.662 nan 8.360 nan 0.000 0.466 64 D N -0.179 120.196 120.400 -0.042 0.000 2.144 64 D HA -0.161 4.482 4.640 0.005 0.000 0.199 64 D C 1.738 178.011 176.300 -0.045 0.000 0.984 64 D CA 1.278 55.259 54.000 -0.032 0.000 0.834 64 D CB -0.019 40.761 40.800 -0.032 0.000 0.955 64 D HN 0.076 nan 8.370 nan 0.000 0.465 65 N N -0.283 118.340 118.700 -0.130 0.000 2.171 65 N HA -0.000 4.743 4.740 0.005 0.000 0.184 65 N C 1.598 177.048 175.510 -0.099 0.000 1.021 65 N CA 1.281 54.173 53.050 -0.264 0.000 0.854 65 N CB -0.522 37.554 38.487 -0.684 0.000 0.994 65 N HN 0.274 nan 8.380 nan 0.000 0.426 66 A N 0.835 123.610 122.820 -0.075 0.000 1.933 66 A HA -0.126 4.197 4.320 0.005 0.000 0.218 66 A C 2.222 179.842 177.584 0.060 0.000 1.175 66 A CA 1.350 53.400 52.037 0.021 0.000 0.628 66 A CB -0.475 18.526 19.000 0.001 0.000 0.814 66 A HN 0.254 nan 8.150 nan 0.000 0.444 67 R N 0.322 120.845 120.500 0.039 0.000 2.120 67 R HA -0.113 4.230 4.340 0.005 0.000 0.234 67 R C 2.146 178.479 176.300 0.056 0.000 1.123 67 R CA 1.748 57.875 56.100 0.045 0.000 0.975 67 R CB -0.228 30.091 30.300 0.031 0.000 0.866 67 R HN 0.622 nan 8.270 nan 0.000 0.446 68 S N -0.644 115.106 115.700 0.083 0.000 2.603 68 S HA 0.024 4.497 4.470 0.005 0.000 0.220 68 S C 1.745 176.406 174.600 0.100 0.000 0.967 68 S CA 0.061 58.316 58.200 0.092 0.000 0.920 68 S CB -0.212 63.061 63.200 0.121 0.000 0.773 68 S HN 0.308 nan 8.310 nan 0.000 0.529 69 I N 2.267 122.912 120.570 0.126 0.000 2.142 69 I HA -0.054 4.119 4.170 0.005 0.000 0.240 69 I C -0.703 175.411 176.117 -0.004 0.000 1.078 69 I CA 0.914 62.260 61.300 0.077 0.000 1.343 69 I CB -1.027 37.034 38.000 0.103 0.000 1.046 69 I HN 0.266 nan 8.210 nan 0.000 0.405 70 P HA -0.147 nan 4.420 nan 0.000 0.214 70 P C -1.357 175.899 177.300 -0.073 0.000 1.163 70 P CA 2.095 65.155 63.100 -0.066 0.000 0.889 70 P CB -1.358 30.290 31.700 -0.086 0.000 0.790 71 P HA -0.139 nan 4.420 nan 0.000 0.217 71 P C 1.250 178.522 177.300 -0.046 0.000 1.150 71 P CA 1.855 64.926 63.100 -0.049 0.000 0.832 71 P CB -0.294 31.388 31.700 -0.030 0.000 0.787 72 K N -1.014 119.362 120.400 -0.040 0.000 2.288 72 K HA -0.008 4.315 4.320 0.005 0.000 0.201 72 K C 1.686 178.239 176.600 -0.078 0.000 1.048 72 K CA 0.875 57.128 56.287 -0.058 0.000 0.956 72 K CB -0.309 32.148 32.500 -0.071 0.000 0.746 72 K HN 0.159 nan 8.250 nan 0.000 0.461 73 c N 0.125 118.679 118.600 -0.078 0.000 2.697 73 c HA 0.200 4.773 4.570 0.005 0.000 0.267 73 c C 1.376 175.423 174.090 -0.073 0.000 1.278 73 c CA 0.243 56.525 56.329 -0.080 0.000 1.708 73 c CB -0.633 41.830 42.510 -0.078 0.000 1.860 73 c HN 0.761 nan 8.230 nan 0.000 0.589 74 G N 0.647 109.403 108.800 -0.072 0.000 2.143 74 G HA2 -0.213 3.750 3.960 0.005 0.000 0.249 74 G HA3 -0.213 3.750 3.960 0.005 0.000 0.249 74 G C 0.017 174.859 174.900 -0.095 0.000 0.981 74 G CA 0.348 45.406 45.100 -0.070 0.000 0.665 74 G HN 0.406 nan 8.290 nan 0.000 0.528 75 V N 1.024 120.859 119.914 -0.133 0.000 2.318 75 V HA 0.396 4.518 4.120 0.005 0.000 0.271 75 V C 0.479 176.436 176.094 -0.229 0.000 1.030 75 V CA -0.494 61.670 62.300 -0.225 0.000 0.844 75 V CB 1.198 32.844 31.823 -0.295 0.000 1.015 75 V HN 0.465 nan 8.190 nan 0.000 0.460 76 N N 5.479 124.057 118.700 -0.204 0.000 2.422 76 N HA 0.464 5.207 4.740 0.005 0.000 0.264 76 N C -0.919 174.460 175.510 -0.219 0.000 1.063 76 N CA -0.234 52.714 53.050 -0.170 0.000 0.959 76 N CB 0.580 39.005 38.487 -0.104 0.000 1.087 76 N HN 0.622 nan 8.380 nan 0.000 0.483 77 L N 4.564 125.626 121.223 -0.268 0.000 2.346 77 L HA 0.525 4.868 4.340 0.005 0.000 0.274 77 L C -1.398 175.240 176.870 -0.387 0.000 1.007 77 L CA -1.917 52.671 54.840 -0.421 0.000 0.818 77 L CB 2.108 43.769 42.059 -0.664 0.000 1.284 77 L HN 0.575 nan 8.230 nan 0.000 0.424 78 P HA 0.022 nan 4.420 nan 0.000 0.258 78 P C -1.231 176.071 177.300 0.002 0.000 1.319 78 P CA 0.549 63.582 63.100 -0.111 0.000 0.785 78 P CB -0.326 31.390 31.700 0.026 0.000 1.252 79 Y N -4.889 115.415 120.300 0.007 0.000 2.713 79 Y HA 0.585 5.138 4.550 0.005 0.000 0.335 79 Y C -0.611 175.292 175.900 0.004 0.000 1.222 79 Y CA -1.438 56.666 58.100 0.006 0.000 1.061 79 Y CB -0.080 38.386 38.460 0.010 0.000 1.314 79 Y HN -0.421 nan 8.280 nan 0.000 0.453 80 T N 3.325 118.035 114.554 0.260 0.000 2.907 80 T HA 0.659 5.012 4.350 0.005 0.000 0.284 80 T C -0.120 174.723 174.700 0.238 0.000 1.004 80 T CA -0.519 61.678 62.100 0.161 0.000 1.063 80 T CB 0.811 69.735 68.868 0.094 0.000 0.992 80 T HN 0.755 nan 8.240 nan 0.000 0.483 81 I N -0.053 120.614 120.570 0.162 0.000 2.607 81 I HA 0.879 5.052 4.170 0.005 0.000 0.305 81 I C -0.061 176.104 176.117 0.080 0.000 0.995 81 I CA -0.634 60.756 61.300 0.149 0.000 1.148 81 I CB 1.976 40.062 38.000 0.143 0.000 1.323 81 I HN 0.733 nan 8.210 nan 0.000 0.461 82 S N 4.161 119.896 115.700 0.058 0.000 2.672 82 S HA 0.409 4.882 4.470 0.005 0.000 0.271 82 S C 0.219 174.833 174.600 0.024 0.000 1.171 82 S CA -0.965 57.256 58.200 0.034 0.000 0.817 82 S CB 1.246 64.461 63.200 0.025 0.000 1.150 82 S HN 0.780 nan 8.310 nan 0.000 0.478 83 L N 0.703 121.935 121.223 0.015 0.000 2.275 83 L HA 0.015 4.357 4.340 0.005 0.000 0.215 83 L C 0.994 177.868 176.870 0.006 0.000 1.119 83 L CA 1.191 56.038 54.840 0.011 0.000 0.790 83 L CB -0.677 41.387 42.059 0.007 0.000 0.919 83 L HN 0.706 nan 8.230 nan 0.000 0.443 84 N N -0.553 118.148 118.700 0.003 0.000 2.273 84 N HA 0.172 4.915 4.740 0.005 0.000 0.231 84 N C 0.313 175.815 175.510 -0.014 0.000 1.134 84 N CA -0.233 52.814 53.050 -0.005 0.000 0.856 84 N CB 0.640 39.124 38.487 -0.005 0.000 1.068 84 N HN 0.187 nan 8.380 nan 0.000 0.510 85 I N 1.256 121.817 120.570 -0.015 0.000 2.815 85 I HA -0.103 4.070 4.170 0.005 0.000 0.291 85 I C -0.052 176.031 176.117 -0.056 0.000 1.209 85 I CA 0.192 61.467 61.300 -0.042 0.000 1.431 85 I CB 0.529 38.509 38.000 -0.034 0.000 1.351 85 I HN 0.103 nan 8.210 nan 0.000 0.585 86 D N 6.499 126.849 120.400 -0.084 0.000 2.339 86 D HA 0.127 4.770 4.640 0.005 0.000 0.241 86 D C 0.601 176.848 176.300 -0.089 0.000 1.183 86 D CA -0.356 53.601 54.000 -0.073 0.000 0.859 86 D CB 0.895 41.653 40.800 -0.071 0.000 1.067 86 D HN 0.580 nan 8.370 nan 0.000 0.484 87 c N 2.270 120.837 118.600 -0.056 0.000 2.449 87 c HA -0.053 4.520 4.570 0.005 0.000 0.283 87 c C 2.350 176.415 174.090 -0.042 0.000 1.453 87 c CA 0.876 57.178 56.329 -0.046 0.000 1.779 87 c CB -1.470 41.028 42.510 -0.019 0.000 1.779 87 c HN 0.770 nan 8.230 nan 0.000 0.546 88 S N 0.009 115.684 115.700 -0.043 0.000 2.603 88 S HA 0.097 4.570 4.470 0.005 0.000 0.220 88 S C 1.341 175.917 174.600 -0.041 0.000 0.967 88 S CA 0.460 58.641 58.200 -0.032 0.000 0.920 88 S CB -0.153 63.032 63.200 -0.025 0.000 0.773 88 S HN 0.591 nan 8.310 nan 0.000 0.529 89 R N 1.157 121.615 120.500 -0.071 0.000 2.549 89 R HA 0.326 4.668 4.340 0.005 0.000 0.344 89 R C 0.546 176.775 176.300 -0.118 0.000 0.979 89 R CA 0.189 56.240 56.100 -0.081 0.000 1.140 89 R CB 0.151 30.394 30.300 -0.094 0.000 1.377 89 R HN 0.499 nan 8.270 nan 0.000 0.541 90 V N 0.000 119.843 119.914 -0.119 0.000 2.409 90 V HA 0.000 4.123 4.120 0.005 0.000 0.244 90 V CA 0.000 62.239 62.300 -0.102 0.000 1.235 90 V CB 0.000 31.793 31.823 -0.051 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556