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 1x5y_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPTS APQHLTVEDV TDTTTTLKWR PPDRIGAGGI DGYLVEYCLE DATA SEQUENCE GSEEWVPANK EPVERCGFTV KDLPTGARIL FRVVGVNIAG RSEPATLLQP DATA SEQUENCE VTIRESGPSS G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -0.814 114.885 115.700 -0.002 0.000 2.597 2 S HA 0.240 4.708 4.470 -0.003 0.000 0.274 2 S C -2.202 172.396 174.600 -0.003 0.000 1.132 2 S CA 0.287 58.485 58.200 -0.003 0.000 0.835 2 S CB 1.022 64.221 63.200 -0.003 0.000 1.092 2 S HN 0.027 8.336 8.310 -0.002 0.000 0.457 3 S N 0.686 116.384 115.700 -0.004 0.000 2.584 3 S HA 0.431 4.899 4.470 -0.004 0.000 0.282 3 S C -1.412 173.185 174.600 -0.006 0.000 1.138 3 S CA 0.424 58.621 58.200 -0.004 0.000 0.987 3 S CB 1.363 64.560 63.200 -0.004 0.000 1.137 3 S HN 0.518 8.825 8.310 -0.005 0.000 0.457 4 G N 4.811 113.607 108.800 -0.006 0.000 3.177 4 G HA2 -0.280 3.676 3.960 -0.008 0.000 0.682 4 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.682 4 G C -0.852 174.043 174.900 -0.009 0.000 1.002 4 G CA -0.277 44.819 45.100 -0.008 0.000 0.910 4 G HN 0.162 8.448 8.290 -0.005 0.000 0.538 5 S N 1.788 117.482 115.700 -0.010 0.000 2.576 5 S HA -0.108 4.357 4.470 -0.009 0.000 0.272 5 S C -0.152 174.440 174.600 -0.013 0.000 1.352 5 S CA 0.208 58.402 58.200 -0.011 0.000 1.021 5 S CB 0.666 63.859 63.200 -0.012 0.000 0.887 5 S HN 0.067 8.371 8.310 -0.010 0.000 0.542 6 S N 1.818 117.510 115.700 -0.014 0.000 2.594 6 S HA 0.242 4.702 4.470 -0.017 0.000 0.296 6 S C -1.262 173.327 174.600 -0.018 0.000 1.124 6 S CA -0.369 57.822 58.200 -0.016 0.000 1.011 6 S CB 0.509 63.701 63.200 -0.013 0.000 1.016 6 S HN 0.084 8.386 8.310 -0.012 0.000 0.485 7 G N 4.416 113.203 108.800 -0.022 0.000 2.629 7 G HA2 -0.192 3.752 3.960 -0.027 0.000 0.686 7 G HA3 -0.192 3.754 3.960 -0.023 0.000 0.686 7 G C -3.024 171.857 174.900 -0.032 0.000 1.232 7 G CA -1.034 44.050 45.100 -0.026 0.000 0.803 7 G HN 0.018 8.294 8.290 -0.023 0.000 0.638 8 P HA 0.160 4.661 4.420 -0.057 -0.115 0.275 8 P C -0.260 177.013 177.300 -0.046 0.000 1.227 8 P CA -0.565 62.504 63.100 -0.052 0.000 0.781 8 P CB 0.764 32.428 31.700 -0.061 0.000 0.906 9 T N -2.490 112.031 114.554 -0.056 0.000 2.576 9 T HA -0.305 4.030 4.350 -0.025 0.000 0.351 9 T C 0.578 175.264 174.700 -0.024 0.000 1.066 9 T CA 0.516 62.592 62.100 -0.039 0.000 1.046 9 T CB 0.576 69.411 68.868 -0.055 0.000 0.999 9 T HN -0.142 8.054 8.240 -0.073 0.000 0.544 10 S N 1.770 117.472 115.700 0.003 0.000 2.531 10 S HA -0.147 4.326 4.470 0.005 0.000 0.279 10 S C 0.034 174.657 174.600 0.039 0.000 1.305 10 S CA 0.980 59.192 58.200 0.019 0.000 1.058 10 S CB 0.780 64.001 63.200 0.035 0.000 0.899 10 S HN -0.108 8.210 8.310 0.012 0.000 0.493 11 A N 6.571 129.404 122.820 0.022 0.000 2.567 11 A HA -0.128 4.209 4.320 0.029 0.000 0.236 11 A C -1.716 175.912 177.584 0.075 0.000 1.088 11 A CA -0.670 51.384 52.037 0.029 0.000 0.776 11 A CB -0.806 18.188 19.000 -0.010 0.000 1.033 11 A HN 0.159 8.312 8.150 0.005 0.000 0.513 12 P HA 0.012 4.484 4.420 0.087 0.000 0.274 12 P C -1.677 175.622 177.300 -0.003 0.000 1.237 12 P CA -0.319 62.768 63.100 -0.022 0.000 0.793 12 P CB 0.974 32.396 31.700 -0.463 0.000 0.977 13 Q N -3.182 116.665 119.800 0.079 0.000 2.565 13 Q HA 0.299 4.660 4.340 0.035 0.000 0.294 13 Q C -1.396 174.749 176.000 0.242 0.000 1.005 13 Q CA -0.722 55.148 55.803 0.111 0.000 0.771 13 Q CB 2.974 31.791 28.738 0.132 0.000 1.486 13 Q HN -0.410 7.940 8.270 0.133 0.000 0.422 14 H N -3.579 115.533 119.070 0.071 0.000 2.862 14 H HA -0.359 4.233 4.556 0.060 0.000 0.290 14 H C -1.402 173.991 175.328 0.108 0.000 1.211 14 H CA 0.828 56.922 56.048 0.077 0.000 1.140 14 H CB -1.662 28.141 29.762 0.068 0.000 1.341 14 H HN 0.530 8.738 8.280 -0.120 0.000 0.392 15 L N 0.984 122.310 121.223 0.172 0.000 2.261 15 L HA 0.506 5.268 4.340 0.265 -0.263 0.289 15 L C -0.863 176.096 176.870 0.148 0.000 1.059 15 L CA -0.702 54.255 54.840 0.196 0.000 0.816 15 L CB 0.915 43.070 42.059 0.159 0.000 1.191 15 L HN -0.491 7.791 8.230 0.100 0.009 0.431 16 T N 4.794 119.437 114.554 0.150 0.000 2.838 16 T HA 0.327 4.753 4.350 0.128 0.000 0.292 16 T C -1.554 173.223 174.700 0.127 0.000 1.113 16 T CA -2.051 60.123 62.100 0.124 0.000 1.008 16 T CB 2.848 71.772 68.868 0.094 0.000 1.259 16 T HN 0.176 8.510 8.240 0.156 0.000 0.520 17 V N 2.367 122.354 119.914 0.122 0.000 2.368 17 V HA 0.091 4.429 4.120 0.123 -0.145 0.266 17 V C 0.110 176.246 176.094 0.070 0.000 1.045 17 V CA -0.087 62.283 62.300 0.117 0.000 0.899 17 V CB 0.518 32.431 31.823 0.151 0.000 1.006 17 V HN 0.399 8.657 8.190 0.113 0.000 0.470 18 E N 8.766 128.992 120.200 0.044 0.000 2.021 18 E HA -0.123 4.241 4.350 0.024 0.000 0.189 18 E C -0.604 176.005 176.600 0.015 0.000 0.980 18 E CA 1.321 57.732 56.400 0.018 0.000 0.803 18 E CB 0.460 30.155 29.700 -0.008 0.000 0.766 18 E HN 0.579 8.962 8.360 0.038 0.000 0.449 19 D N -2.899 117.506 120.400 0.010 0.000 2.559 19 D HA 0.172 4.820 4.640 0.013 0.000 0.250 19 D C -2.353 173.959 176.300 0.020 0.000 1.135 19 D CA -0.872 53.132 54.000 0.007 0.000 0.955 19 D CB 2.776 43.567 40.800 -0.014 0.000 1.442 19 D HN -0.532 7.841 8.370 0.004 0.000 0.471 20 V N 0.390 120.316 119.914 0.021 0.000 2.711 20 V HA 0.187 4.330 4.120 0.039 0.000 0.304 20 V C -1.194 174.910 176.094 0.017 0.000 1.097 20 V CA -0.775 61.546 62.300 0.035 0.000 0.906 20 V CB 3.198 35.058 31.823 0.062 0.000 1.015 20 V HN 0.338 8.536 8.190 0.013 0.000 0.427 21 T N 4.317 118.876 114.554 0.010 0.000 2.849 21 T HA 0.286 4.634 4.350 -0.002 0.000 0.272 21 T C -0.788 173.916 174.700 0.007 0.000 1.046 21 T CA -1.238 60.862 62.100 -0.001 0.000 0.983 21 T CB 1.492 70.349 68.868 -0.019 0.000 1.721 21 T HN 0.838 8.983 8.240 0.012 0.103 0.594 22 D N 0.621 121.021 120.400 -0.000 0.000 2.202 22 D HA -0.033 4.612 4.640 0.007 0.000 0.214 22 D C 0.837 177.139 176.300 0.004 0.000 0.967 22 D CA 3.489 57.491 54.000 0.003 0.000 0.871 22 D CB 0.094 40.893 40.800 -0.002 0.000 1.020 22 D HN 0.481 8.847 8.370 -0.007 0.000 0.474 23 T N -8.068 106.484 114.554 -0.005 0.000 3.200 23 T HA 0.247 4.733 4.350 -0.000 -0.137 0.284 23 T C -1.552 173.134 174.700 -0.023 0.000 1.009 23 T CA -0.935 61.160 62.100 -0.008 0.000 0.907 23 T CB 0.197 69.059 68.868 -0.009 0.000 1.120 23 T HN -0.250 7.983 8.240 -0.011 0.000 0.534 24 T N -2.875 111.664 114.554 -0.024 0.000 2.923 24 T HA 0.816 5.344 4.350 -0.070 -0.220 0.311 24 T C -1.682 172.994 174.700 -0.039 0.000 1.183 24 T CA -2.073 59.995 62.100 -0.053 0.000 1.020 24 T CB 3.433 72.258 68.868 -0.073 0.000 1.165 24 T HN -0.737 7.441 8.240 -0.012 0.055 0.482 25 T N 3.679 118.183 114.554 -0.083 0.000 2.896 25 T HA 0.420 4.759 4.350 -0.019 0.000 0.297 25 T C -1.376 173.237 174.700 -0.144 0.000 1.108 25 T CA -0.571 61.487 62.100 -0.069 0.000 1.004 25 T CB 3.538 72.408 68.868 0.004 0.000 1.159 25 T HN 0.795 8.952 8.240 -0.137 0.000 0.499 26 T N 4.567 119.066 114.554 -0.091 0.000 2.888 26 T HA 0.549 4.950 4.350 -0.145 -0.139 0.284 26 T C -1.132 173.534 174.700 -0.055 0.000 1.017 26 T CA -0.198 61.843 62.100 -0.099 0.000 1.022 26 T CB 1.996 70.817 68.868 -0.077 0.000 1.013 26 T HN 0.222 8.442 8.240 -0.034 0.000 0.465 27 L N 2.916 124.114 121.223 -0.041 0.000 2.422 27 L HA 0.544 5.071 4.340 0.063 -0.149 0.264 27 L C -2.060 174.798 176.870 -0.019 0.000 0.984 27 L CA -1.013 53.852 54.840 0.041 0.000 0.819 27 L CB 4.120 46.258 42.059 0.130 0.000 1.330 27 L HN 0.463 8.653 8.230 -0.067 0.000 0.410 28 K N 2.334 122.743 120.400 0.016 0.000 2.541 28 K HA 0.559 4.823 4.320 -0.321 -0.136 0.250 28 K C -1.870 174.754 176.600 0.041 0.000 0.950 28 K CA -0.898 55.325 56.287 -0.106 0.000 0.805 28 K CB 3.661 36.106 32.500 -0.091 0.000 1.166 28 K HN -0.066 8.239 8.250 0.091 0.000 0.430 29 W N 4.292 125.561 121.300 -0.052 0.000 3.021 29 W HA 0.859 5.667 4.660 -0.001 -0.148 0.337 29 W C -2.537 173.944 176.519 -0.063 0.000 1.171 29 W CA -2.899 54.404 57.345 -0.070 0.000 1.060 29 W CB 2.406 31.747 29.460 -0.198 0.000 1.472 29 W HN 0.616 8.269 8.180 -0.695 0.110 0.594 30 R N -2.377 118.336 120.500 0.356 0.000 2.803 30 R HA 0.458 4.846 4.340 0.080 0.000 0.276 30 R C -2.228 174.274 176.300 0.336 0.000 0.978 30 R CA -3.184 53.044 56.100 0.214 0.000 0.939 30 R CB 2.505 32.859 30.300 0.090 0.000 1.179 30 R HN 0.746 9.175 8.270 0.424 0.096 0.472 31 P HA 0.406 5.104 4.420 0.462 0.000 0.276 31 P C -2.012 175.421 177.300 0.220 0.000 1.252 31 P CA -2.259 61.026 63.100 0.308 0.000 0.802 31 P CB -0.963 30.874 31.700 0.227 0.000 1.035 32 P HA 0.108 4.611 4.420 0.137 0.000 0.277 32 P C -0.969 176.388 177.300 0.095 0.000 1.271 32 P CA -1.064 62.119 63.100 0.138 0.000 0.795 32 P CB 1.411 33.179 31.700 0.113 0.000 1.101 33 D N -0.899 119.544 120.400 0.071 0.000 2.431 33 D HA 0.020 4.692 4.640 0.052 0.000 0.227 33 D C -0.182 176.141 176.300 0.038 0.000 1.030 33 D CA 1.418 55.449 54.000 0.052 0.000 0.897 33 D CB 0.584 41.412 40.800 0.048 0.000 1.058 33 D HN 0.371 8.782 8.370 0.069 0.000 0.500 34 R N 1.670 122.190 120.500 0.034 0.000 2.825 34 R HA 0.198 4.550 4.340 0.019 0.000 0.261 34 R C -0.143 176.167 176.300 0.016 0.000 1.341 34 R CA -0.918 55.195 56.100 0.021 0.000 1.353 34 R CB -1.398 28.911 30.300 0.016 0.000 1.191 34 R HN -0.092 8.202 8.270 0.040 0.000 0.590 35 I N 1.048 121.627 120.570 0.016 0.000 2.962 35 I HA -0.051 4.120 4.170 0.001 0.000 0.246 35 I C 0.204 176.322 176.117 0.002 0.000 1.091 35 I CA 0.247 61.552 61.300 0.008 0.000 1.469 35 I CB 0.839 38.849 38.000 0.016 0.000 1.324 35 I HN -0.449 7.772 8.210 0.019 0.000 0.461 36 G N -1.923 106.880 108.800 0.005 0.000 2.562 36 G HA2 -0.365 3.597 3.960 0.004 0.000 0.250 36 G HA3 -0.365 3.595 3.960 0.000 0.000 0.250 36 G C -1.169 173.730 174.900 -0.000 0.000 1.269 36 G CA -0.700 44.401 45.100 0.002 0.000 0.919 36 G HN -0.043 8.253 8.290 0.010 0.000 0.574 37 A N 1.317 124.136 122.820 -0.003 0.000 2.386 37 A HA 0.069 4.388 4.320 -0.002 0.000 0.248 37 A C 1.028 178.607 177.584 -0.008 0.000 1.082 37 A CA 0.012 52.047 52.037 -0.004 0.000 0.789 37 A CB 0.253 19.251 19.000 -0.004 0.000 1.025 37 A HN 0.298 8.446 8.150 -0.003 0.000 0.490 38 G N 1.005 109.799 108.800 -0.009 0.000 3.400 38 G HA2 -0.194 3.758 3.960 -0.013 0.000 0.209 38 G HA3 -0.194 3.755 3.960 -0.017 0.000 0.209 38 G C -0.496 174.395 174.900 -0.015 0.000 1.411 38 G CA -0.530 44.562 45.100 -0.013 0.000 0.917 38 G HN 0.330 8.617 8.290 -0.006 0.000 0.570 39 G N 0.671 109.462 108.800 -0.015 0.000 2.722 39 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.686 39 G HA3 -0.294 3.662 3.960 -0.008 0.000 0.686 39 G C -1.768 173.112 174.900 -0.033 0.000 1.282 39 G CA -0.701 44.391 45.100 -0.014 0.000 0.817 39 G HN -0.497 7.736 8.290 -0.014 0.049 0.605 40 I N 2.536 123.081 120.570 -0.042 0.000 2.634 40 I HA -0.197 3.906 4.170 -0.111 0.000 0.284 40 I C -0.262 175.807 176.117 -0.079 0.000 1.124 40 I CA 0.079 61.322 61.300 -0.095 0.000 1.417 40 I CB 1.051 38.963 38.000 -0.147 0.000 1.396 40 I HN 0.093 8.289 8.210 -0.023 0.000 0.571 41 D N 6.481 126.818 120.400 -0.105 0.000 2.137 41 D HA -0.086 4.531 4.640 -0.038 0.000 0.202 41 D C 0.220 176.487 176.300 -0.055 0.000 0.970 41 D CA 1.790 55.750 54.000 -0.067 0.000 0.837 41 D CB 2.040 42.799 40.800 -0.068 0.000 0.981 41 D HN 0.018 8.306 8.370 -0.137 0.000 0.475 42 G N -4.735 103.984 108.800 -0.135 0.000 2.498 42 G HA2 0.149 4.143 3.960 0.066 0.000 0.181 42 G HA3 0.149 4.273 3.960 0.038 -0.141 0.181 42 G C -2.723 171.996 174.900 -0.301 0.000 1.169 42 G CA 0.193 45.259 45.100 -0.056 0.000 0.992 42 G HN -0.944 7.202 8.290 -0.240 0.000 0.490 43 Y N -1.494 118.820 120.300 0.022 0.000 2.513 43 Y HA 0.383 4.991 4.550 -0.179 -0.166 0.340 43 Y C -1.671 174.135 175.900 -0.157 0.000 1.055 43 Y CA -0.286 57.728 58.100 -0.143 0.000 1.020 43 Y CB 5.063 43.325 38.460 -0.330 0.000 1.301 43 Y HN -0.479 7.923 8.280 0.203 0.000 0.453 44 L N 2.134 123.335 121.223 -0.037 0.000 2.280 44 L HA 0.177 4.471 4.340 -0.077 0.000 0.287 44 L C -1.424 175.391 176.870 -0.091 0.000 1.023 44 L CA -0.833 53.964 54.840 -0.072 0.000 0.819 44 L CB 1.885 43.903 42.059 -0.068 0.000 1.212 44 L HN 1.141 9.224 8.230 -0.049 0.118 0.420 45 V N 6.684 126.539 119.914 -0.097 0.000 2.407 45 V HA 0.524 4.845 4.120 -0.025 -0.216 0.278 45 V C -0.582 175.579 176.094 0.112 0.000 1.037 45 V CA -1.840 60.447 62.300 -0.021 0.000 0.900 45 V CB 0.393 32.188 31.823 -0.046 0.000 0.983 45 V HN 0.755 9.170 8.190 -0.154 -0.318 0.459 46 E N 7.240 127.572 120.200 0.220 0.000 2.292 46 E HA 0.846 5.632 4.350 0.349 -0.227 0.272 46 E C -1.451 175.555 176.600 0.677 0.000 0.881 46 E CA -1.509 55.102 56.400 0.352 0.000 0.754 46 E CB 4.337 34.169 29.700 0.220 0.000 1.201 46 E HN 0.367 8.839 8.360 0.188 0.000 0.425 47 Y N -0.294 120.304 120.300 0.497 0.000 2.468 47 Y HA 1.073 6.212 4.550 0.614 -0.220 0.342 47 Y C -1.858 174.056 175.900 0.023 0.000 1.021 47 Y CA -3.686 54.675 58.100 0.436 0.000 1.079 47 Y CB 3.296 42.041 38.460 0.475 0.000 1.226 47 Y HN 0.966 9.370 8.280 0.206 0.000 0.460 48 C N 3.686 122.685 119.300 -0.502 0.000 2.322 48 C HA 0.438 4.500 4.460 -0.662 0.000 0.324 48 C C -1.015 173.697 174.990 -0.464 0.000 1.249 48 C CA -2.554 55.947 59.018 -0.862 0.000 1.453 48 C CB 1.874 28.431 27.740 -1.972 0.000 2.145 48 C HN 0.207 8.141 8.230 -0.493 0.000 0.466 49 L N 8.367 129.443 121.223 -0.245 0.000 2.490 49 L HA -0.053 4.234 4.340 -0.088 0.000 0.274 49 L C -0.458 176.303 176.870 -0.182 0.000 1.201 49 L CA 0.217 54.979 54.840 -0.129 0.000 0.869 49 L CB 0.514 42.551 42.059 -0.037 0.000 1.123 49 L HN 0.682 8.771 8.230 -0.235 0.000 0.484 50 E N 5.784 125.897 120.200 -0.145 0.000 2.652 50 E HA -0.369 3.887 4.350 -0.156 0.000 0.255 50 E C 0.929 177.467 176.600 -0.104 0.000 0.952 50 E CA 2.340 58.663 56.400 -0.127 0.000 0.947 50 E CB 0.269 29.914 29.700 -0.092 0.000 0.912 50 E HN -0.008 8.279 8.360 -0.122 0.000 0.489 51 G N 3.769 112.506 108.800 -0.105 0.000 2.284 51 G HA2 -0.424 3.497 3.960 -0.066 0.000 0.230 51 G HA3 -0.424 3.497 3.960 -0.066 0.000 0.230 51 G C -0.260 174.583 174.900 -0.094 0.000 1.021 51 G CA -0.405 44.647 45.100 -0.081 0.000 0.619 51 G HN 0.311 8.531 8.290 -0.115 0.000 0.510 52 S N 0.170 115.790 115.700 -0.133 0.000 2.617 52 S HA 0.053 4.461 4.470 -0.104 0.000 0.269 52 S C -0.389 174.098 174.600 -0.188 0.000 1.292 52 S CA -0.692 57.419 58.200 -0.148 0.000 1.010 52 S CB 1.397 64.494 63.200 -0.171 0.000 0.944 52 S HN -0.088 7.926 8.310 -0.151 0.206 0.536 53 E N 2.105 122.219 120.200 -0.142 0.000 2.660 53 E HA 0.042 4.307 4.350 -0.142 0.000 0.216 53 E C -1.313 175.239 176.600 -0.079 0.000 0.986 53 E CA -0.782 55.555 56.400 -0.105 0.000 1.037 53 E CB 0.746 30.428 29.700 -0.030 0.000 1.041 53 E HN 0.287 8.582 8.360 -0.108 0.000 0.480 54 E N 1.016 121.125 120.200 -0.151 0.000 2.155 54 E HA 0.239 4.610 4.350 0.035 0.000 0.264 54 E C -1.226 175.271 176.600 -0.171 0.000 0.886 54 E CA -1.279 55.074 56.400 -0.079 0.000 0.752 54 E CB 1.215 30.878 29.700 -0.061 0.000 1.133 54 E HN -0.561 7.623 8.360 -0.201 0.055 0.414 55 W N 5.137 126.369 121.300 -0.112 0.000 2.437 55 W HA -0.020 4.667 4.660 -0.184 -0.138 0.312 55 W C 0.009 176.389 176.519 -0.231 0.000 1.242 55 W CA 0.399 57.651 57.345 -0.155 0.000 1.340 55 W CB -0.132 29.278 29.460 -0.082 0.000 1.327 55 W HN 0.330 8.723 8.180 0.354 0.000 0.476 56 V N 5.553 125.268 119.914 -0.332 0.000 2.649 56 V HA 0.121 4.130 4.120 -0.184 0.000 0.292 56 V C -1.649 174.301 176.094 -0.240 0.000 1.055 56 V CA -2.444 59.601 62.300 -0.425 0.000 1.023 56 V CB 0.897 32.255 31.823 -0.775 0.000 0.992 56 V HN 0.943 8.683 8.190 -0.606 0.087 0.480 57 P HA 0.111 4.719 4.420 0.111 -0.122 0.275 57 P C -1.493 175.962 177.300 0.258 0.000 1.276 57 P CA -1.039 62.124 63.100 0.104 0.000 0.782 57 P CB -0.138 31.597 31.700 0.059 0.000 0.851 58 A N 5.661 128.689 122.820 0.347 0.000 1.873 58 A HA -0.225 4.432 4.320 0.562 0.000 0.215 58 A C -0.207 177.488 177.584 0.185 0.000 1.186 58 A CA 1.766 54.032 52.037 0.382 0.000 0.616 58 A CB 0.603 19.804 19.000 0.334 0.000 0.823 58 A HN 0.904 9.114 8.150 0.303 0.122 0.442 59 N N -2.599 116.061 118.700 -0.067 0.000 2.483 59 N HA 0.070 4.843 4.740 0.055 0.000 0.267 59 N C -0.882 174.598 175.510 -0.050 0.000 0.998 59 N CA -1.111 51.844 53.050 -0.157 0.000 0.918 59 N CB 0.475 38.532 38.487 -0.716 0.000 1.215 59 N HN -0.710 7.609 8.380 -0.102 0.000 0.500 60 K N 0.928 121.346 120.400 0.031 0.000 2.052 60 K HA -0.311 4.029 4.320 0.033 0.000 0.215 60 K C 0.379 176.981 176.600 0.004 0.000 1.053 60 K CA 2.069 58.374 56.287 0.030 0.000 0.934 60 K CB 0.248 32.777 32.500 0.049 0.000 0.717 60 K HN 0.370 8.665 8.250 0.075 0.000 0.450 61 E N -1.984 118.217 120.200 0.003 0.000 2.212 61 E HA 0.217 4.564 4.350 -0.005 0.000 0.270 61 E C -2.518 174.067 176.600 -0.026 0.000 0.956 61 E CA -3.170 53.230 56.400 -0.001 0.000 0.825 61 E CB 0.775 30.488 29.700 0.023 0.000 1.167 61 E HN -0.476 7.905 8.360 0.018 -0.010 0.400 62 P HA 0.098 4.684 4.420 -0.017 -0.176 0.282 62 P C 0.386 177.725 177.300 0.065 0.000 1.274 62 P CA -0.637 62.466 63.100 0.005 0.000 0.770 62 P CB 0.320 32.014 31.700 -0.011 0.000 0.867 63 V N 2.332 122.317 119.914 0.117 0.000 3.566 63 V HA -0.145 4.066 4.120 0.151 0.000 0.301 63 V C -0.281 175.944 176.094 0.219 0.000 1.105 63 V CA -0.736 61.679 62.300 0.191 0.000 1.142 63 V CB 0.696 32.687 31.823 0.280 0.000 1.107 63 V HN -0.401 7.840 8.190 0.085 0.000 0.481 64 E N -1.072 119.237 120.200 0.182 0.000 2.290 64 E HA -0.022 4.429 4.350 0.168 0.000 0.199 64 E C 0.718 177.423 176.600 0.175 0.000 0.912 64 E CA 0.366 56.861 56.400 0.159 0.000 0.924 64 E CB 0.668 30.424 29.700 0.094 0.000 0.901 64 E HN 0.304 8.758 8.360 0.156 0.000 0.487 65 R N -0.166 120.400 120.500 0.110 0.000 2.649 65 R HA 0.043 4.395 4.340 0.020 0.000 0.270 65 R C 0.470 176.689 176.300 -0.136 0.000 1.105 65 R CA -0.453 55.645 56.100 -0.004 0.000 1.193 65 R CB 0.984 31.240 30.300 -0.072 0.000 1.120 65 R HN 0.001 8.333 8.270 0.103 0.000 0.561 66 C N -1.553 117.514 119.300 -0.388 0.000 2.687 66 C HA 0.179 3.814 4.460 -1.374 0.000 0.465 66 C C -1.158 172.875 174.990 -1.595 0.000 1.304 66 C CA -1.641 56.684 59.018 -1.154 0.000 1.620 66 C CB -1.408 25.955 27.740 -0.628 0.000 2.212 66 C HN 0.281 8.351 8.230 -0.267 0.000 0.616 67 G N 0.455 108.427 108.800 -1.380 0.000 2.596 67 G HA2 0.218 3.735 3.960 -0.961 0.000 0.296 67 G HA3 0.218 3.861 3.960 -0.528 0.000 0.296 67 G C -2.970 171.748 174.900 -0.302 0.000 1.513 67 G CA 0.488 45.089 45.100 -0.833 0.000 0.851 67 G HN -0.628 6.962 8.290 -1.032 0.081 0.548 68 F N 0.075 119.866 119.950 -0.264 0.000 2.745 68 F HA 0.414 4.887 4.527 -0.090 0.000 0.316 68 F C -2.474 173.274 175.800 -0.086 0.000 1.155 68 F CA -1.055 56.894 58.000 -0.084 0.000 0.937 68 F CB 3.886 42.934 39.000 0.081 0.000 1.361 68 F HN -0.123 8.148 8.300 -0.048 0.000 0.472 69 T N 4.585 118.449 114.554 -1.151 0.000 2.890 69 T HA 0.574 4.874 4.350 -0.387 -0.182 0.295 69 T C -1.454 172.777 174.700 -0.782 0.000 0.993 69 T CA -0.895 60.764 62.100 -0.733 0.000 0.979 69 T CB 1.759 70.309 68.868 -0.530 0.000 0.967 69 T HN -0.075 6.577 8.240 -2.646 0.000 0.441 70 V N 7.231 126.969 119.914 -0.293 0.000 2.465 70 V HA 0.101 4.283 4.120 0.103 0.000 0.279 70 V C -1.241 174.763 176.094 -0.151 0.000 1.045 70 V CA -0.333 61.899 62.300 -0.114 0.000 0.938 70 V CB 0.854 32.552 31.823 -0.208 0.000 0.986 70 V HN 0.342 8.368 8.190 -0.273 0.000 0.467 71 K N 4.333 124.678 120.400 -0.093 0.000 2.313 71 K HA 0.583 5.000 4.320 -0.086 -0.148 0.235 71 K C -0.760 175.802 176.600 -0.064 0.000 1.035 71 K CA -2.127 54.114 56.287 -0.077 0.000 0.868 71 K CB 2.665 35.128 32.500 -0.061 0.000 1.232 71 K HN 0.115 8.350 8.250 -0.025 0.000 0.459 72 D N -0.174 120.203 120.400 -0.037 0.000 3.620 72 D HA -0.346 4.291 4.640 -0.005 0.000 0.237 72 D C -1.990 174.285 176.300 -0.042 0.000 1.111 72 D CA 1.378 55.368 54.000 -0.017 0.000 1.070 72 D CB -0.269 40.540 40.800 0.015 0.000 0.891 72 D HN -0.059 8.292 8.370 -0.032 0.000 0.412 73 L N 1.115 122.323 121.223 -0.024 0.000 2.466 73 L HA 0.445 4.777 4.340 -0.014 0.000 0.258 73 L C -2.594 174.282 176.870 0.010 0.000 0.973 73 L CA -2.566 52.266 54.840 -0.014 0.000 0.826 73 L CB 3.353 45.404 42.059 -0.012 0.000 1.372 73 L HN -0.203 8.019 8.230 -0.013 0.000 0.409 74 P HA 0.080 4.508 4.420 0.014 0.000 0.281 74 P C -1.333 175.974 177.300 0.011 0.000 1.286 74 P CA -0.729 62.380 63.100 0.016 0.000 0.772 74 P CB 0.129 31.840 31.700 0.018 0.000 0.862 75 T N 6.143 120.702 114.554 0.009 0.000 2.793 75 T HA -0.330 4.151 4.350 0.011 -0.125 0.289 75 T C 1.115 175.817 174.700 0.003 0.000 0.956 75 T CA 1.518 63.623 62.100 0.007 0.000 1.177 75 T CB -0.510 68.361 68.868 0.005 0.000 0.897 75 T HN 0.166 8.410 8.240 0.008 0.000 0.533 76 G N 5.821 114.623 108.800 0.002 0.000 2.255 76 G HA2 -0.382 3.627 3.960 -0.004 0.000 0.239 76 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.239 76 G C -1.898 172.995 174.900 -0.011 0.000 1.083 76 G CA 0.216 45.314 45.100 -0.004 0.000 0.826 76 G HN 0.292 8.585 8.290 0.006 0.000 0.493 77 A N -0.815 121.996 122.820 -0.015 0.000 2.374 77 A HA 0.247 4.550 4.320 -0.028 0.000 0.305 77 A C -1.167 176.384 177.584 -0.055 0.000 1.053 77 A CA -1.107 50.913 52.037 -0.028 0.000 0.726 77 A CB 2.401 21.391 19.000 -0.017 0.000 1.229 77 A HN -0.097 7.974 8.150 -0.011 0.072 0.431 78 R N 4.452 124.912 120.500 -0.067 0.000 2.609 78 R HA 0.006 4.518 4.340 -0.099 -0.231 0.271 78 R C -0.714 175.495 176.300 -0.152 0.000 1.403 78 R CA -0.027 56.014 56.100 -0.098 0.000 1.138 78 R CB -1.112 29.142 30.300 -0.077 0.000 1.142 78 R HN 0.407 8.643 8.270 -0.056 0.000 0.559 79 I N 2.837 123.270 120.570 -0.227 0.000 2.385 79 I HA 0.110 4.271 4.170 -0.233 -0.131 0.294 79 I C -1.138 174.655 176.117 -0.541 0.000 0.988 79 I CA -0.660 60.446 61.300 -0.323 0.000 1.265 79 I CB 2.245 40.096 38.000 -0.248 0.000 1.388 79 I HN 0.414 8.485 8.210 -0.231 0.000 0.480 80 L N 6.019 127.012 121.223 -0.383 0.000 2.282 80 L HA 0.299 4.483 4.340 -0.260 0.000 0.288 80 L C -1.445 175.472 176.870 0.079 0.000 1.033 80 L CA -0.885 53.838 54.840 -0.195 0.000 0.807 80 L CB 1.798 43.859 42.059 0.004 0.000 1.209 80 L HN -0.104 7.921 8.230 -0.342 0.000 0.423 81 F N 2.336 122.485 119.950 0.331 0.000 2.422 81 F HA 0.364 5.168 4.527 0.461 0.000 0.333 81 F C -1.035 174.938 175.800 0.288 0.000 1.095 81 F CA -2.278 55.935 58.000 0.355 0.000 1.038 81 F CB 2.438 41.581 39.000 0.237 0.000 1.156 81 F HN 0.485 8.830 8.300 0.075 0.000 0.483 82 R N -1.521 119.227 120.500 0.413 0.000 2.651 82 R HA 0.373 4.757 4.340 0.073 0.000 0.278 82 R C -2.376 173.908 176.300 -0.027 0.000 1.010 82 R CA -0.913 55.229 56.100 0.069 0.000 0.896 82 R CB 3.028 33.164 30.300 -0.274 0.000 1.211 82 R HN 0.220 8.787 8.270 0.496 0.000 0.456 83 V N 3.569 123.390 119.914 -0.155 0.000 2.495 83 V HA 0.452 4.566 4.120 -0.273 -0.158 0.298 83 V C -1.756 174.176 176.094 -0.270 0.000 1.031 83 V CA -1.232 60.864 62.300 -0.339 0.000 0.871 83 V CB 3.637 35.010 31.823 -0.751 0.000 0.988 83 V HN 0.360 8.461 8.190 -0.149 0.000 0.432 84 V N 2.728 122.546 119.914 -0.161 0.000 2.531 84 V HA 0.579 4.655 4.120 -0.073 0.000 0.301 84 V C -0.885 175.206 176.094 -0.005 0.000 1.034 84 V CA -3.130 59.123 62.300 -0.078 0.000 0.865 84 V CB 1.960 33.706 31.823 -0.129 0.000 0.995 84 V HN 0.355 8.451 8.190 -0.157 0.000 0.424 85 G N 5.382 114.139 108.800 -0.071 0.000 2.360 85 G HA2 0.208 3.607 3.960 -1.223 0.000 0.279 85 G HA3 0.208 3.773 3.960 -0.657 0.000 0.279 85 G C -0.995 173.695 174.900 -0.350 0.000 1.189 85 G CA -0.495 44.254 45.100 -0.585 0.000 0.941 85 G HN 0.181 8.471 8.290 -0.001 0.000 0.445 86 V N 0.661 120.369 119.914 -0.345 0.000 2.863 86 V HA 0.965 5.189 4.120 -0.161 -0.201 0.307 86 V C -0.803 175.179 176.094 -0.187 0.000 1.061 86 V CA -2.982 59.197 62.300 -0.201 0.000 1.024 86 V CB 1.335 33.072 31.823 -0.143 0.000 1.049 86 V HN -0.500 7.432 8.190 -0.429 0.000 0.471 87 N N -0.074 118.552 118.700 -0.123 0.000 3.501 87 N HA 0.176 4.859 4.740 -0.095 0.000 0.235 87 N C 0.141 175.610 175.510 -0.068 0.000 1.442 87 N CA -0.198 52.794 53.050 -0.097 0.000 0.872 87 N CB 1.302 39.729 38.487 -0.100 0.000 1.414 87 N HN 0.267 8.506 8.380 -0.104 0.079 0.485 88 I N -0.630 119.908 120.570 -0.053 0.000 2.399 88 I HA -0.403 3.744 4.170 -0.038 0.000 0.254 88 I C 0.266 176.359 176.117 -0.040 0.000 1.146 88 I CA 2.401 63.677 61.300 -0.040 0.000 1.412 88 I CB 0.258 38.239 38.000 -0.032 0.000 1.076 88 I HN 0.623 8.802 8.210 -0.052 0.000 0.432 89 A N -2.742 120.051 122.820 -0.046 0.000 1.968 89 A HA -0.083 4.216 4.320 -0.035 0.000 0.217 89 A C 0.014 177.570 177.584 -0.047 0.000 1.169 89 A CA 1.166 53.178 52.037 -0.043 0.000 0.638 89 A CB 0.591 19.565 19.000 -0.044 0.000 0.812 89 A HN -0.512 7.681 8.150 -0.052 -0.074 0.446 90 G N -2.297 106.469 108.800 -0.057 0.000 1.954 90 G HA2 -0.183 3.736 3.960 -0.055 0.000 0.169 90 G HA3 -0.183 3.745 3.960 -0.054 0.000 0.169 90 G C -2.827 172.025 174.900 -0.079 0.000 1.013 90 G CA -0.183 44.882 45.100 -0.060 0.000 1.258 90 G HN 0.138 8.389 8.290 -0.064 0.001 0.442 91 R N 1.122 121.575 120.500 -0.079 0.000 2.867 91 R HA 0.860 5.305 4.340 -0.115 -0.174 0.268 91 R C -1.250 174.996 176.300 -0.089 0.000 1.014 91 R CA -1.866 54.176 56.100 -0.096 0.000 0.946 91 R CB 3.529 33.773 30.300 -0.094 0.000 1.208 91 R HN -0.010 8.218 8.270 -0.069 0.000 0.477 92 S N -0.484 115.158 115.700 -0.096 0.000 2.759 92 S HA 0.170 4.599 4.470 -0.069 0.000 0.310 92 S C -0.533 174.018 174.600 -0.081 0.000 1.123 92 S CA -1.864 56.290 58.200 -0.077 0.000 0.959 92 S CB 2.909 66.070 63.200 -0.065 0.000 1.172 92 S HN -0.110 8.135 8.310 -0.110 0.000 0.539 93 E N -0.181 119.978 120.200 -0.068 0.000 2.502 93 E HA -0.010 4.285 4.350 -0.092 0.000 0.261 93 E C -1.093 175.446 176.600 -0.101 0.000 0.974 93 E CA -0.256 56.096 56.400 -0.080 0.000 0.936 93 E CB 0.132 29.796 29.700 -0.059 0.000 0.926 93 E HN 0.360 8.687 8.360 -0.054 0.000 0.459 94 P HA 0.099 4.581 4.420 -0.178 -0.169 0.276 94 P C -0.803 176.411 177.300 -0.143 0.000 1.243 94 P CA -0.495 62.494 63.100 -0.184 0.000 0.768 94 P CB 0.246 31.769 31.700 -0.294 0.000 0.856 95 A N 7.698 130.438 122.820 -0.133 0.000 3.033 95 A HA 0.126 4.404 4.320 -0.069 0.000 0.250 95 A C -0.817 176.738 177.584 -0.049 0.000 1.633 95 A CA -1.346 50.638 52.037 -0.088 0.000 1.290 95 A CB -1.418 17.517 19.000 -0.107 0.000 1.048 95 A HN 0.529 8.581 8.150 -0.163 0.000 0.648 96 T N 1.037 115.555 114.554 -0.060 0.000 2.902 96 T HA -0.480 4.020 4.350 0.021 -0.137 0.317 96 T C 0.217 174.954 174.700 0.062 0.000 1.064 96 T CA 2.704 64.805 62.100 0.003 0.000 1.130 96 T CB 0.456 69.319 68.868 -0.009 0.000 1.073 96 T HN -0.404 7.689 8.240 -0.101 0.087 0.524 97 L N 3.643 124.942 121.223 0.127 0.000 2.397 97 L HA -0.099 4.307 4.340 0.110 0.000 0.271 97 L C 1.357 178.277 176.870 0.084 0.000 1.148 97 L CA -0.086 54.828 54.840 0.124 0.000 0.825 97 L CB 0.548 42.713 42.059 0.177 0.000 1.117 97 L HN -0.305 8.035 8.230 0.183 0.000 0.456 98 L N 1.378 122.639 121.223 0.063 0.000 2.191 98 L HA -0.252 4.111 4.340 0.037 0.000 0.212 98 L C 0.058 176.953 176.870 0.041 0.000 1.103 98 L CA 1.655 56.520 54.840 0.042 0.000 0.769 98 L CB 0.322 42.398 42.059 0.030 0.000 0.908 98 L HN 0.154 8.423 8.230 0.065 0.000 0.438 99 Q N -4.916 114.913 119.800 0.047 0.000 2.379 99 Q HA 0.318 4.672 4.340 0.023 0.000 0.278 99 Q C -2.567 173.444 176.000 0.019 0.000 1.068 99 Q CA -2.987 52.834 55.803 0.030 0.000 0.816 99 Q CB 2.430 31.184 28.738 0.026 0.000 1.387 99 Q HN -0.447 7.844 8.270 0.062 0.017 0.413 100 P HA 0.017 4.365 4.420 -0.119 0.000 0.277 100 P C -1.650 175.601 177.300 -0.081 0.000 1.271 100 P CA -1.302 61.749 63.100 -0.083 0.000 0.795 100 P CB 0.905 32.551 31.700 -0.091 0.000 1.101 101 V N -1.298 118.515 119.914 -0.168 0.000 2.495 101 V HA 0.256 4.370 4.120 -0.011 0.000 0.298 101 V C 0.378 176.430 176.094 -0.070 0.000 1.031 101 V CA -1.955 60.297 62.300 -0.079 0.000 0.871 101 V CB 2.643 34.457 31.823 -0.016 0.000 0.988 101 V HN 0.319 8.326 8.190 -0.306 0.000 0.432 102 T N 7.272 121.815 114.554 -0.018 0.000 3.014 102 T HA -0.078 4.341 4.350 -0.031 -0.087 0.263 102 T C -0.964 173.737 174.700 0.002 0.000 1.078 102 T CA 2.064 64.155 62.100 -0.014 0.000 1.135 102 T CB 0.621 69.486 68.868 -0.004 0.000 0.895 102 T HN 0.443 8.685 8.240 0.004 0.000 0.480 103 I N -2.839 117.748 120.570 0.029 0.000 7.989 103 I HA -0.485 3.729 4.170 0.072 0.000 0.126 103 I C -2.051 174.082 176.117 0.026 0.000 1.847 103 I CA 1.088 62.415 61.300 0.045 0.000 2.041 103 I CB -2.477 35.551 38.000 0.046 0.000 3.747 103 I HN -0.307 7.907 8.210 0.042 0.021 0.170 104 R N 2.789 123.305 120.500 0.027 0.000 2.833 104 R HA 0.144 4.465 4.340 0.012 0.026 0.259 104 R C -2.692 173.616 176.300 0.014 0.000 1.047 104 R CA -0.473 55.636 56.100 0.015 0.000 0.916 104 R CB 4.366 34.672 30.300 0.011 0.000 1.259 104 R HN 0.099 8.390 8.270 0.035 0.000 0.482 105 E N 2.824 123.028 120.200 0.007 0.000 2.174 105 E HA 0.124 4.636 4.350 0.005 -0.159 0.282 105 E C -0.901 175.701 176.600 0.003 0.000 0.992 105 E CA -0.484 55.919 56.400 0.004 0.000 0.803 105 E CB 1.075 30.774 29.700 -0.001 0.000 1.090 105 E HN 0.088 8.451 8.360 0.005 0.000 0.396 106 S N 6.284 121.986 115.700 0.003 0.000 2.776 106 S HA 0.239 4.711 4.470 0.002 0.000 0.284 106 S C -0.338 174.263 174.600 0.001 0.000 1.160 106 S CA -0.375 57.827 58.200 0.003 0.000 1.051 106 S CB 1.616 64.819 63.200 0.005 0.000 1.037 106 S HN 0.240 8.552 8.310 0.004 0.000 0.485 107 G N 4.545 113.345 108.800 -0.000 0.000 2.531 107 G HA2 0.492 4.451 3.960 -0.002 0.000 0.313 107 G HA3 0.492 4.450 3.960 -0.003 0.000 0.313 107 G C -2.126 172.773 174.900 -0.001 0.000 1.238 107 G CA -1.224 43.875 45.100 -0.002 0.000 0.994 107 G HN -0.042 8.248 8.290 -0.001 0.000 0.493 108 P HA 0.425 4.845 4.420 -0.000 0.000 0.277 108 P C -1.360 175.940 177.300 -0.001 0.000 1.271 108 P CA -0.214 62.886 63.100 -0.001 0.000 0.795 108 P CB 1.533 33.232 31.700 -0.002 0.000 1.101 109 S N -1.438 114.261 115.700 -0.001 0.000 2.565 109 S HA 0.073 4.542 4.470 -0.001 0.000 0.269 109 S C -1.441 173.158 174.600 -0.001 0.000 1.153 109 S CA -0.244 57.955 58.200 -0.001 0.000 0.835 109 S CB 1.727 64.927 63.200 -0.001 0.000 1.122 109 S HN -0.239 8.071 8.310 -0.001 0.000 0.462 110 S N 1.481 117.180 115.700 -0.001 0.000 3.368 110 S HA -0.093 4.376 4.470 -0.001 0.000 0.470 110 S C -0.354 174.245 174.600 -0.001 0.000 0.774 110 S CA 0.026 58.225 58.200 -0.001 0.000 1.368 110 S CB 0.221 63.421 63.200 -0.001 0.000 0.978 110 S HN 0.162 8.472 8.310 -0.001 0.000 0.717 111 G N 0.000 108.799 108.800 -0.001 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 111 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 111 G HN 0.000 8.289 8.290 -0.002 0.000 0.925