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 1wgr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRPH VVKVYSEDGA CRSVEVAAGA TARHVCEMLV QRAHALSDET DATA SEQUENCE WGLVECHPHL ALERGLEDHE SVVEVQAAWP VGGDSRFVFR KNFASGPSSG 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 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 S N 1.027 116.729 115.700 0.004 0.000 2.446 2 S HA 0.151 4.623 4.470 0.004 0.000 0.230 2 S C -0.979 173.622 174.600 0.003 0.000 1.051 2 S CA 0.335 58.537 58.200 0.004 0.000 1.113 2 S CB 0.911 64.115 63.200 0.006 0.000 1.184 2 S HN -0.151 8.161 8.310 0.003 0.000 0.435 3 S N 4.359 120.060 115.700 0.002 0.000 2.677 3 S HA 0.252 4.725 4.470 0.005 0.000 0.283 3 S C -1.073 173.529 174.600 0.003 0.000 1.159 3 S CA 0.612 58.813 58.200 0.001 0.000 1.001 3 S CB 0.881 64.077 63.200 -0.006 0.000 1.032 3 S HN 0.226 8.536 8.310 0.001 0.000 0.487 4 G N 3.236 112.040 108.800 0.006 0.000 3.743 4 G HA2 0.066 4.029 3.960 0.005 0.000 0.289 4 G HA3 0.066 4.029 3.960 0.005 0.000 0.289 4 G C -1.174 173.732 174.900 0.010 0.000 2.097 4 G CA 0.637 45.741 45.100 0.006 0.000 0.624 4 G HN 0.115 8.411 8.290 0.009 0.000 0.402 5 S N -0.010 115.699 115.700 0.015 0.000 2.639 5 S HA 0.440 4.916 4.470 0.011 0.000 0.319 5 S C -1.434 173.184 174.600 0.030 0.000 0.991 5 S CA -0.070 58.141 58.200 0.017 0.000 0.858 5 S CB 1.168 64.377 63.200 0.016 0.000 1.068 5 S HN 0.126 8.446 8.310 0.017 0.000 0.458 6 S N 3.055 118.769 115.700 0.023 0.000 2.689 6 S HA 0.240 4.744 4.470 0.058 0.000 0.274 6 S C -1.004 173.600 174.600 0.006 0.000 1.176 6 S CA 0.659 58.879 58.200 0.033 0.000 1.014 6 S CB 0.583 63.805 63.200 0.037 0.000 1.071 6 S HN 0.198 8.516 8.310 0.012 0.000 0.478 7 G N 4.174 112.965 108.800 -0.014 0.000 2.574 7 G HA2 0.130 4.078 3.960 -0.020 0.000 0.158 7 G HA3 0.130 4.070 3.960 -0.032 0.000 0.158 7 G C -0.082 174.782 174.900 -0.059 0.000 1.494 7 G CA 0.548 45.629 45.100 -0.031 0.000 0.742 7 G HN 0.163 8.438 8.290 -0.025 0.000 0.718 8 R N 2.335 122.777 120.500 -0.096 0.000 2.738 8 R HA 0.246 4.533 4.340 -0.089 0.000 0.268 8 R C -1.552 174.623 176.300 -0.208 0.000 1.062 8 R CA -1.565 54.456 56.100 -0.130 0.000 1.158 8 R CB -0.530 29.687 30.300 -0.138 0.000 1.046 8 R HN 0.005 8.219 8.270 -0.094 0.000 0.493 9 P HA -0.020 4.346 4.420 -0.091 0.000 0.276 9 P C -1.096 176.047 177.300 -0.262 0.000 1.261 9 P CA -0.551 62.467 63.100 -0.137 0.000 0.800 9 P CB 0.828 32.495 31.700 -0.056 0.000 1.066 10 H N 0.518 119.571 119.070 -0.028 0.000 2.638 10 H HA 0.246 4.792 4.556 -0.016 0.000 0.303 10 H C -0.643 174.670 175.328 -0.025 0.000 1.034 10 H CA -0.839 55.194 56.048 -0.025 0.000 1.225 10 H CB 0.935 30.676 29.762 -0.036 0.000 1.394 10 H HN 0.873 9.092 8.280 0.116 0.131 0.477 11 V N 7.486 127.434 119.914 0.057 0.000 2.313 11 V HA -0.006 4.285 4.120 0.016 -0.161 0.252 11 V C -0.582 175.544 176.094 0.054 0.000 1.112 11 V CA 0.207 62.525 62.300 0.031 0.000 0.984 11 V CB -0.518 31.308 31.823 0.006 0.000 1.157 11 V HN 0.547 8.752 8.190 0.025 0.000 0.493 12 V N 9.117 129.056 119.914 0.041 0.000 2.488 12 V HA -0.036 4.157 4.120 0.122 0.000 0.277 12 V C -1.138 174.975 176.094 0.031 0.000 1.046 12 V CA 0.296 62.632 62.300 0.060 0.000 0.986 12 V CB 0.459 32.282 31.823 -0.000 0.000 0.989 12 V HN -0.352 7.849 8.190 0.019 0.000 0.475 13 K N 7.799 128.248 120.400 0.082 0.000 2.299 13 K HA 0.169 4.419 4.320 -0.116 0.000 0.268 13 K C -1.527 175.055 176.600 -0.030 0.000 1.075 13 K CA -0.799 55.460 56.287 -0.047 0.000 0.936 13 K CB -0.108 32.352 32.500 -0.067 0.000 1.228 13 K HN 0.379 8.734 8.250 0.176 0.000 0.454 14 V N 5.448 125.310 119.914 -0.087 0.000 2.407 14 V HA 0.043 4.452 4.120 0.260 -0.133 0.278 14 V C -1.239 174.805 176.094 -0.083 0.000 1.037 14 V CA -0.486 61.837 62.300 0.037 0.000 0.900 14 V CB 1.568 33.393 31.823 0.002 0.000 0.983 14 V HN -0.223 7.889 8.190 -0.130 0.000 0.459 15 Y N 7.149 127.532 120.300 0.138 0.000 2.334 15 Y HA 0.117 4.719 4.550 0.087 0.000 0.328 15 Y C -0.976 175.008 175.900 0.139 0.000 1.130 15 Y CA -0.300 57.865 58.100 0.108 0.000 1.163 15 Y CB 2.191 40.700 38.460 0.081 0.000 1.207 15 Y HN 0.777 9.358 8.280 0.502 0.000 0.471 16 S N -0.586 115.275 115.700 0.267 0.000 2.593 16 S HA 0.304 4.954 4.470 0.301 0.000 0.297 16 S C 0.954 175.667 174.600 0.188 0.000 1.112 16 S CA -2.418 55.929 58.200 0.246 0.000 1.043 16 S CB 1.963 65.294 63.200 0.218 0.000 1.054 16 S HN -0.092 8.357 8.310 0.233 0.000 0.516 17 E N 6.124 126.418 120.200 0.156 0.000 2.086 17 E HA -0.435 3.958 4.350 0.072 0.000 0.205 17 E C 0.984 177.637 176.600 0.089 0.000 1.027 17 E CA 3.175 59.632 56.400 0.095 0.000 0.830 17 E CB -0.041 29.702 29.700 0.072 0.000 0.751 17 E HN 0.747 9.215 8.360 0.180 0.000 0.456 18 D N -3.022 117.438 120.400 0.100 0.000 2.133 18 D HA -0.234 4.447 4.640 0.067 0.000 0.192 18 D C 1.023 177.373 176.300 0.083 0.000 1.001 18 D CA 1.562 55.611 54.000 0.082 0.000 0.844 18 D CB 0.272 41.122 40.800 0.085 0.000 0.944 18 D HN 0.073 8.514 8.370 0.118 0.000 0.447 19 G N -1.857 107.010 108.800 0.112 0.000 2.797 19 G HA2 -0.245 3.813 3.960 0.145 0.000 0.195 19 G HA3 -0.245 3.775 3.960 0.099 0.000 0.195 19 G C -1.031 173.967 174.900 0.163 0.000 1.026 19 G CA -0.518 44.660 45.100 0.131 0.000 0.759 19 G HN -0.285 7.984 8.290 0.132 0.100 0.475 20 A N 1.835 124.722 122.820 0.111 0.000 2.566 20 A HA -0.033 4.329 4.320 0.069 0.000 0.245 20 A C -0.712 176.906 177.584 0.056 0.000 1.056 20 A CA -0.002 52.080 52.037 0.075 0.000 0.757 20 A CB 0.322 19.351 19.000 0.049 0.000 0.979 20 A HN -0.066 8.140 8.150 0.095 0.000 0.508 21 C N 4.715 124.004 119.300 -0.018 0.000 2.307 21 C HA 0.277 4.721 4.460 -0.220 -0.116 0.340 21 C C -0.703 174.177 174.990 -0.184 0.000 1.275 21 C CA -1.224 57.656 59.018 -0.230 0.000 1.811 21 C CB 1.455 28.844 27.740 -0.585 0.000 2.372 21 C HN 0.178 8.408 8.230 -0.000 0.000 0.531 22 R N 7.409 127.799 120.500 -0.182 0.000 2.360 22 R HA 0.345 4.613 4.340 -0.120 0.000 0.318 22 R C -1.265 174.940 176.300 -0.157 0.000 0.950 22 R CA -1.023 54.992 56.100 -0.142 0.000 0.837 22 R CB 2.120 32.346 30.300 -0.123 0.000 1.165 22 R HN 0.875 9.031 8.270 -0.190 0.000 0.458 23 S N 4.570 120.192 115.700 -0.129 0.000 2.646 23 S HA 0.798 5.395 4.470 -0.110 -0.193 0.276 23 S C -0.005 174.541 174.600 -0.090 0.000 1.222 23 S CA -1.345 56.793 58.200 -0.103 0.000 1.014 23 S CB 2.101 65.254 63.200 -0.078 0.000 0.991 23 S HN 0.348 8.590 8.310 -0.113 0.000 0.533 24 V N -4.776 115.093 119.914 -0.075 0.000 2.808 24 V HA 0.405 4.484 4.120 -0.068 0.000 0.308 24 V C -1.819 174.250 176.094 -0.042 0.000 1.099 24 V CA -2.151 60.108 62.300 -0.069 0.000 0.920 24 V CB 3.781 35.547 31.823 -0.095 0.000 1.014 24 V HN -0.072 8.081 8.190 -0.062 0.000 0.425 25 E N 5.740 125.920 120.200 -0.033 0.000 2.070 25 E HA -0.093 4.250 4.350 -0.012 0.000 0.282 25 E C -0.882 175.713 176.600 -0.008 0.000 1.104 25 E CA 0.545 56.934 56.400 -0.018 0.000 0.876 25 E CB -0.112 29.576 29.700 -0.020 0.000 1.055 25 E HN 0.310 8.647 8.360 -0.039 0.000 0.401 26 V N 1.057 120.976 119.914 0.008 0.000 3.164 26 V HA 0.450 4.573 4.120 0.004 0.000 0.313 26 V C -2.477 173.653 176.094 0.059 0.000 1.188 26 V CA -2.986 59.321 62.300 0.012 0.000 1.058 26 V CB 4.091 35.904 31.823 -0.017 0.000 1.110 26 V HN -0.041 8.163 8.190 0.022 0.000 0.453 27 A N -2.274 120.573 122.820 0.044 0.000 2.556 27 A HA 0.424 4.928 4.320 0.306 0.000 0.294 27 A C -1.556 176.043 177.584 0.025 0.000 1.091 27 A CA -1.675 50.436 52.037 0.123 0.000 0.704 27 A CB 2.935 21.973 19.000 0.063 0.000 1.300 27 A HN 0.125 8.268 8.150 -0.011 0.000 0.406 28 A N -0.204 122.651 122.820 0.058 0.000 2.504 28 A HA -0.278 3.871 4.320 -0.285 0.000 0.280 28 A C -0.238 177.283 177.584 -0.106 0.000 1.125 28 A CA 1.809 53.773 52.037 -0.121 0.000 0.873 28 A CB -1.658 17.315 19.000 -0.046 0.000 0.997 28 A HN 0.727 9.054 8.150 0.295 0.000 0.542 29 G N 2.226 110.930 108.800 -0.160 0.000 4.205 29 G HA2 -0.200 3.670 3.960 -0.149 0.000 0.200 29 G HA3 -0.200 3.662 3.960 -0.162 0.000 0.200 29 G C -1.016 173.713 174.900 -0.284 0.000 1.190 29 G CA 0.325 45.317 45.100 -0.180 0.000 0.861 29 G HN -0.330 7.842 8.290 -0.196 0.000 0.326 30 A N 5.008 127.637 122.820 -0.319 0.000 2.566 30 A HA -0.106 3.655 4.320 -0.932 0.000 0.245 30 A C -0.634 176.789 177.584 -0.269 0.000 1.056 30 A CA 0.904 52.686 52.037 -0.424 0.000 0.757 30 A CB 0.236 19.118 19.000 -0.197 0.000 0.979 30 A HN -0.253 7.759 8.150 -0.231 0.000 0.508 31 T N -0.549 113.878 114.554 -0.211 0.000 2.852 31 T HA 0.106 4.377 4.350 -0.132 0.000 0.281 31 T C 0.329 174.991 174.700 -0.063 0.000 0.993 31 T CA -2.164 59.884 62.100 -0.086 0.000 0.933 31 T CB 1.878 70.748 68.868 0.004 0.000 1.187 31 T HN -0.544 7.520 8.240 -0.294 0.000 0.559 32 A N -1.652 121.120 122.820 -0.081 0.000 2.172 32 A HA -0.199 3.978 4.320 -0.238 0.000 0.216 32 A C 1.681 179.266 177.584 0.002 0.000 1.154 32 A CA 2.765 54.739 52.037 -0.104 0.000 0.701 32 A CB -0.451 18.515 19.000 -0.057 0.000 0.789 32 A HN 1.030 9.025 8.150 -0.076 0.110 0.465 33 R N -1.398 119.140 120.500 0.062 0.000 2.112 33 R HA -0.145 4.259 4.340 0.107 0.000 0.216 33 R C 1.244 177.575 176.300 0.051 0.000 1.080 33 R CA 1.901 58.055 56.100 0.090 0.000 0.996 33 R CB -0.520 29.844 30.300 0.106 0.000 0.902 33 R HN -0.439 7.822 8.270 0.076 0.055 0.449 34 H N 0.815 119.856 119.070 -0.048 0.000 2.387 34 H HA -0.237 4.292 4.556 -0.045 0.000 0.299 34 H C 2.644 177.912 175.328 -0.100 0.000 1.099 34 H CA 4.758 60.768 56.048 -0.064 0.000 1.315 34 H CB -0.341 29.381 29.762 -0.068 0.000 1.380 34 H HN -0.598 7.741 8.280 0.268 0.101 0.513 35 V N -0.795 119.105 119.914 -0.024 0.000 2.323 35 V HA -0.446 3.595 4.120 -0.131 0.000 0.244 35 V C 1.085 177.048 176.094 -0.218 0.000 1.041 35 V CA 5.182 67.398 62.300 -0.140 0.000 1.025 35 V CB -0.080 31.621 31.823 -0.203 0.000 0.656 35 V HN -0.413 7.761 8.190 -0.015 0.007 0.451 36 C N 0.656 119.883 119.300 -0.123 0.000 2.398 36 C HA -0.546 3.687 4.460 -0.380 0.000 0.276 36 C C 1.768 176.679 174.990 -0.132 0.000 1.222 36 C CA 4.064 63.040 59.018 -0.070 0.000 1.746 36 C CB -1.146 26.771 27.740 0.296 0.000 2.039 36 C HN -0.621 7.522 8.230 -0.032 0.068 0.470 37 E N -0.112 120.032 120.200 -0.094 0.000 2.023 37 E HA -0.367 3.931 4.350 -0.086 0.000 0.196 37 E C 2.577 179.089 176.600 -0.148 0.000 1.003 37 E CA 3.649 59.981 56.400 -0.115 0.000 0.809 37 E CB -0.206 29.406 29.700 -0.147 0.000 0.755 37 E HN 0.100 8.417 8.360 -0.070 0.000 0.449 38 M N -1.281 118.229 119.600 -0.151 0.000 2.082 38 M HA -0.476 3.935 4.480 -0.115 0.000 0.258 38 M C 2.846 179.030 176.300 -0.193 0.000 1.071 38 M CA 3.749 58.962 55.300 -0.144 0.000 1.103 38 M CB -0.088 32.439 32.600 -0.121 0.000 1.307 38 M HN -0.119 8.088 8.290 -0.137 0.000 0.409 39 L N -2.679 118.369 121.223 -0.292 0.000 1.963 39 L HA -0.549 3.616 4.340 -0.292 0.000 0.220 39 L C 2.933 179.612 176.870 -0.319 0.000 1.076 39 L CA 2.369 56.977 54.840 -0.386 0.000 0.772 39 L CB -0.548 41.075 42.059 -0.725 0.000 0.892 39 L HN 0.154 8.085 8.230 -0.318 0.109 0.435 40 V N -4.160 115.549 119.914 -0.342 0.000 2.222 40 V HA -0.437 3.529 4.120 -0.256 0.000 0.252 40 V C 0.389 176.386 176.094 -0.163 0.000 1.060 40 V CA 2.928 65.084 62.300 -0.241 0.000 1.027 40 V CB 0.291 31.986 31.823 -0.213 0.000 0.644 40 V HN -0.015 7.826 8.190 -0.411 0.102 0.448 41 Q N -5.857 113.863 119.800 -0.133 0.000 2.848 41 Q HA 0.116 4.402 4.340 -0.090 0.000 0.288 41 Q C -1.785 174.171 176.000 -0.073 0.000 0.907 41 Q CA -0.730 55.020 55.803 -0.088 0.000 0.792 41 Q CB 1.677 30.379 28.738 -0.060 0.000 1.534 41 Q HN 0.109 8.295 8.270 -0.141 0.000 0.419 42 R N 0.042 120.512 120.500 -0.050 0.000 2.191 42 R HA 0.150 4.458 4.340 -0.055 0.000 0.187 42 R C -0.282 176.009 176.300 -0.015 0.000 1.078 42 R CA 0.461 56.536 56.100 -0.042 0.000 1.139 42 R CB 0.704 30.978 30.300 -0.042 0.000 1.120 42 R HN 0.245 8.490 8.270 -0.041 0.000 0.536 43 A N 2.024 124.847 122.820 0.005 0.000 2.477 43 A HA -0.025 4.306 4.320 0.020 0.000 0.246 43 A C -0.211 177.445 177.584 0.120 0.000 1.078 43 A CA 0.982 53.045 52.037 0.044 0.000 0.770 43 A CB 0.102 19.134 19.000 0.053 0.000 1.011 43 A HN 0.128 8.276 8.150 -0.004 0.000 0.494 44 H N 0.576 119.630 119.070 -0.027 0.000 2.828 44 H HA -0.504 4.040 4.556 -0.020 0.000 0.088 44 H C -0.392 174.920 175.328 -0.027 0.000 0.590 44 H CA 2.352 58.386 56.048 -0.023 0.000 1.697 44 H CB -0.127 29.622 29.762 -0.020 0.000 1.949 44 H HN 0.576 8.863 8.280 0.011 0.000 0.926 45 A N -0.211 122.681 122.820 0.120 0.000 1.701 45 A HA -0.339 3.997 4.320 0.027 0.000 0.223 45 A C -0.505 177.107 177.584 0.046 0.000 1.303 45 A CA 0.529 52.590 52.037 0.041 0.000 0.689 45 A CB -0.270 18.727 19.000 -0.005 0.000 1.177 45 A HN 0.138 8.351 8.150 0.143 0.023 0.227 46 L N 1.685 122.943 121.223 0.057 0.000 1.973 46 L HA -0.251 4.129 4.340 0.067 0.000 0.208 46 L C 1.357 178.247 176.870 0.032 0.000 1.073 46 L CA 2.392 57.264 54.840 0.055 0.000 0.746 46 L CB 0.106 42.197 42.059 0.054 0.000 0.891 46 L HN 0.499 8.760 8.230 0.051 0.000 0.433 47 S N -5.373 110.345 115.700 0.029 0.000 5.309 47 S HA -0.045 4.438 4.470 0.022 0.000 0.106 47 S C -1.119 173.509 174.600 0.047 0.000 1.057 47 S CA 0.442 58.661 58.200 0.032 0.000 1.384 47 S CB 1.057 64.279 63.200 0.038 0.000 1.547 47 S HN -0.455 7.871 8.310 0.027 0.000 0.431 48 D N 0.408 120.842 120.400 0.057 0.000 8.589 48 D HA -0.223 4.471 4.640 0.090 0.000 0.344 48 D C -0.942 175.451 176.300 0.154 0.000 2.817 48 D CA 1.151 55.205 54.000 0.090 0.000 1.929 48 D CB 0.177 41.001 40.800 0.040 0.000 1.170 48 D HN -0.200 8.200 8.370 0.051 0.000 1.202 49 E N -1.062 119.298 120.200 0.266 0.000 2.455 49 E HA -0.149 4.310 4.350 0.182 0.000 0.259 49 E C 0.415 177.229 176.600 0.356 0.000 1.245 49 E CA 0.618 57.202 56.400 0.307 0.000 1.013 49 E CB 0.575 30.473 29.700 0.331 0.000 0.978 49 E HN 0.120 8.668 8.360 0.313 0.000 0.479 50 T N -3.953 110.745 114.554 0.240 0.000 2.643 50 T HA -0.224 4.240 4.350 0.190 0.000 0.264 50 T C -0.242 174.673 174.700 0.357 0.000 1.045 50 T CA 1.563 63.792 62.100 0.215 0.000 1.155 50 T CB 0.229 69.167 68.868 0.118 0.000 0.863 50 T HN 0.060 8.389 8.240 0.149 0.000 0.420 51 W N -2.718 118.590 121.300 0.014 0.000 3.071 51 W HA -0.374 4.223 4.660 -0.106 0.000 0.185 51 W C -0.942 175.613 176.519 0.061 0.000 0.627 51 W CA 1.077 58.406 57.345 -0.026 0.000 0.460 51 W CB -0.345 29.097 29.460 -0.031 0.000 2.843 51 W HN -0.446 7.776 8.180 0.070 0.000 0.415 52 G N -5.357 103.682 108.800 0.399 0.000 2.325 52 G HA2 0.201 4.358 3.960 0.328 0.000 0.295 52 G HA3 0.201 4.303 3.960 0.237 0.000 0.295 52 G C -2.996 172.150 174.900 0.411 0.000 1.274 52 G CA -0.408 44.894 45.100 0.336 0.000 0.857 52 G HN -0.284 8.286 8.290 0.467 0.000 0.499 53 L N -1.174 120.237 121.223 0.313 0.000 2.333 53 L HA 0.756 5.492 4.340 0.433 -0.137 0.269 53 L C -1.651 175.417 176.870 0.330 0.000 1.010 53 L CA -1.493 53.553 54.840 0.343 0.000 0.818 53 L CB 4.573 46.750 42.059 0.197 0.000 1.306 53 L HN -0.046 8.334 8.230 0.250 0.000 0.430 54 V N 1.065 121.170 119.914 0.318 0.000 2.524 54 V HA 0.317 4.663 4.120 0.212 -0.098 0.297 54 V C -1.452 174.712 176.094 0.117 0.000 1.035 54 V CA -1.221 61.160 62.300 0.135 0.000 0.867 54 V CB 3.013 34.680 31.823 -0.261 0.000 1.004 54 V HN 0.942 9.253 8.190 0.368 0.100 0.426 55 E N 6.425 126.671 120.200 0.077 0.000 2.324 55 E HA 0.255 4.619 4.350 -0.262 -0.172 0.271 55 E C -1.209 175.082 176.600 -0.514 0.000 1.028 55 E CA -0.860 55.390 56.400 -0.251 0.000 0.890 55 E CB 0.498 30.093 29.700 -0.174 0.000 1.004 55 E HN 0.543 9.001 8.360 0.163 0.000 0.431 56 C N 3.867 122.811 119.300 -0.592 0.000 2.411 56 C HA 0.337 4.630 4.460 -0.485 -0.124 0.330 56 C C -1.120 173.492 174.990 -0.630 0.000 1.224 56 C CA -0.800 57.906 59.018 -0.520 0.000 1.770 56 C CB 3.764 31.323 27.740 -0.300 0.000 2.297 56 C HN 1.077 8.845 8.230 -0.559 0.126 0.507 57 H N 5.244 124.148 119.070 -0.278 0.000 2.683 57 H HA 0.398 4.899 4.556 -0.092 0.000 0.270 57 H C -1.794 173.483 175.328 -0.084 0.000 1.201 57 H CA -2.776 53.146 56.048 -0.211 0.000 1.277 57 H CB 0.580 30.078 29.762 -0.439 0.000 1.400 57 H HN 0.480 8.584 8.280 -0.292 0.000 0.504 58 P HA 0.039 4.468 4.420 0.014 0.000 0.232 58 P C -1.219 176.230 177.300 0.249 0.000 1.738 58 P CA 0.129 63.291 63.100 0.104 0.000 0.948 58 P CB -1.499 30.179 31.700 -0.037 0.000 1.943 59 H N -4.362 114.669 119.070 -0.064 0.000 1.975 59 H HA 0.109 4.632 4.556 -0.055 0.000 0.133 59 H C -0.815 174.481 175.328 -0.054 0.000 0.926 59 H CA 0.875 56.886 56.048 -0.061 0.000 0.597 59 H CB -0.013 29.705 29.762 -0.074 0.000 0.530 59 H HN 0.376 8.547 8.280 -0.042 0.084 0.320 60 L N -0.831 120.051 121.223 -0.568 0.000 2.640 60 L HA 0.368 4.569 4.340 -0.231 0.000 0.230 60 L C 0.144 176.894 176.870 -0.199 0.000 1.123 60 L CA -0.498 54.120 54.840 -0.371 0.000 0.900 60 L CB 0.316 42.079 42.059 -0.493 0.000 1.146 60 L HN -0.772 6.822 8.230 -1.060 0.000 0.484 61 A N -1.840 120.882 122.820 -0.163 0.000 2.739 61 A HA -0.322 3.991 4.320 -0.083 -0.043 0.296 61 A C -1.188 176.353 177.584 -0.072 0.000 1.488 61 A CA 0.850 52.833 52.037 -0.091 0.000 0.746 61 A CB -1.976 16.985 19.000 -0.064 0.000 1.047 61 A HN -0.423 7.649 8.150 -0.184 -0.032 0.477 62 L N -2.032 119.148 121.223 -0.070 0.000 2.313 62 L HA 0.266 4.600 4.340 -0.010 0.000 0.268 62 L C -1.818 175.008 176.870 -0.073 0.000 1.010 62 L CA -0.961 53.867 54.840 -0.020 0.000 0.814 62 L CB 4.250 46.343 42.059 0.057 0.000 1.304 62 L HN -0.962 7.217 8.230 -0.084 0.000 0.441 63 E N -0.467 119.725 120.200 -0.012 0.000 2.343 63 E HA 0.502 4.889 4.350 -0.198 -0.156 0.260 63 E C -1.614 175.089 176.600 0.172 0.000 0.908 63 E CA -0.481 55.905 56.400 -0.022 0.000 0.814 63 E CB 2.228 31.934 29.700 0.010 0.000 1.302 63 E HN 0.100 8.491 8.360 0.052 0.000 0.408 64 R N 5.760 126.297 120.500 0.061 0.000 2.562 64 R HA 0.346 4.848 4.340 0.269 0.000 0.298 64 R C -1.765 174.699 176.300 0.272 0.000 0.961 64 R CA -1.623 54.591 56.100 0.190 0.000 0.881 64 R CB 3.324 33.697 30.300 0.121 0.000 1.159 64 R HN 0.478 8.662 8.270 -0.143 0.000 0.450 65 G N 2.926 111.969 108.800 0.405 0.000 2.379 65 G HA2 0.514 4.698 3.960 0.373 0.000 0.327 65 G HA3 0.514 4.793 3.960 0.532 0.000 0.327 65 G C -1.226 173.829 174.900 0.258 0.000 1.145 65 G CA -0.977 44.370 45.100 0.413 0.000 0.905 65 G HN 0.019 8.513 8.290 0.340 0.000 0.466 66 L N -0.216 121.156 121.223 0.249 0.000 2.319 66 L HA 0.661 5.091 4.340 0.150 0.000 0.267 66 L C -0.498 176.454 176.870 0.136 0.000 1.011 66 L CA -1.781 53.166 54.840 0.179 0.000 0.818 66 L CB 2.636 44.819 42.059 0.207 0.000 1.316 66 L HN 0.060 8.459 8.230 0.282 0.000 0.432 67 E N -0.212 120.026 120.200 0.063 0.000 2.869 67 E HA -0.059 4.371 4.350 0.133 0.000 0.258 67 E C -0.031 176.595 176.600 0.043 0.000 1.354 67 E CA 0.031 56.484 56.400 0.088 0.000 1.065 67 E CB 1.489 31.311 29.700 0.202 0.000 1.215 67 E HN 0.163 8.525 8.360 0.005 0.000 0.659 68 D N -3.456 117.016 120.400 0.119 0.000 2.110 68 D HA -0.248 4.447 4.640 0.091 0.000 0.202 68 D C 1.548 177.889 176.300 0.068 0.000 0.975 68 D CA 2.956 57.021 54.000 0.108 0.000 0.839 68 D CB -0.107 40.780 40.800 0.145 0.000 0.996 68 D HN 0.322 8.810 8.370 0.196 0.000 0.464 69 H N -2.200 116.909 119.070 0.064 0.000 2.460 69 H HA -0.361 4.225 4.556 0.050 0.000 0.297 69 H C 0.083 175.434 175.328 0.038 0.000 1.103 69 H CA 1.587 57.664 56.048 0.049 0.000 1.292 69 H CB -0.804 28.983 29.762 0.042 0.000 1.376 69 H HN 0.159 8.677 8.280 0.396 0.000 0.531 70 E N -0.111 119.736 120.200 -0.589 0.000 2.452 70 E HA -0.144 3.950 4.350 -0.426 0.000 0.261 70 E C -0.392 176.114 176.600 -0.158 0.000 0.987 70 E CA 0.968 57.136 56.400 -0.386 0.000 0.926 70 E CB 0.157 29.694 29.700 -0.273 0.000 0.934 70 E HN -0.007 7.829 8.360 -0.662 0.127 0.452 71 S N 3.293 118.921 115.700 -0.119 0.000 2.430 71 S HA 0.174 4.568 4.470 -0.127 0.000 0.289 71 S C 1.150 175.683 174.600 -0.112 0.000 1.143 71 S CA -0.550 57.580 58.200 -0.117 0.000 1.067 71 S CB 0.790 63.923 63.200 -0.111 0.000 0.964 71 S HN 0.405 8.649 8.310 -0.111 0.000 0.485 72 V N 4.961 124.769 119.914 -0.176 0.000 2.324 72 V HA -0.483 3.625 4.120 -0.020 0.000 0.250 72 V C 0.739 176.770 176.094 -0.105 0.000 1.060 72 V CA 3.785 65.953 62.300 -0.222 0.000 1.042 72 V CB -0.339 31.104 31.823 -0.633 0.000 0.650 72 V HN 0.531 8.595 8.190 -0.210 0.000 0.450 73 V N 0.096 119.894 119.914 -0.193 0.000 2.229 73 V HA -0.578 3.403 4.120 -0.233 0.000 0.243 73 V C 1.882 177.847 176.094 -0.216 0.000 1.042 73 V CA 4.732 66.888 62.300 -0.241 0.000 1.000 73 V CB -1.235 30.379 31.823 -0.347 0.000 0.637 73 V HN -0.220 7.841 8.190 -0.213 0.001 0.446 74 E N -1.476 118.623 120.200 -0.169 0.000 2.130 74 E HA -0.416 3.861 4.350 -0.122 0.000 0.196 74 E C 2.548 179.065 176.600 -0.138 0.000 0.998 74 E CA 3.267 59.591 56.400 -0.127 0.000 0.806 74 E CB -0.426 29.222 29.700 -0.086 0.000 0.738 74 E HN 0.062 8.324 8.360 -0.162 0.000 0.459 75 V N -1.729 118.097 119.914 -0.146 0.000 2.591 75 V HA -0.402 3.661 4.120 -0.094 0.000 0.249 75 V C 1.481 177.188 176.094 -0.644 0.000 1.053 75 V CA 3.638 65.834 62.300 -0.174 0.000 1.068 75 V CB 0.139 31.982 31.823 0.033 0.000 0.689 75 V HN 0.520 8.521 8.190 -0.112 0.122 0.462 76 Q N 0.801 120.172 119.800 -0.715 0.000 2.172 76 Q HA -0.236 2.440 4.340 -2.774 0.000 0.200 76 Q C 1.173 176.816 176.000 -0.594 0.000 0.964 76 Q CA 2.663 57.747 55.803 -1.200 0.000 0.855 76 Q CB 0.056 28.416 28.738 -0.629 0.000 0.918 76 Q HN 0.243 8.036 8.270 -0.381 0.248 0.444 77 A N -1.704 120.927 122.820 -0.315 0.000 2.119 77 A HA -0.115 4.153 4.320 -0.087 0.000 0.217 77 A C 0.709 178.251 177.584 -0.070 0.000 1.153 77 A CA 1.607 53.564 52.037 -0.134 0.000 0.692 77 A CB -0.005 18.936 19.000 -0.098 0.000 0.799 77 A HN 0.352 8.127 8.150 -0.294 0.199 0.458 78 A N -2.128 120.628 122.820 -0.107 0.000 1.930 78 A HA 0.010 4.351 4.320 0.035 0.000 0.215 78 A C 0.522 178.212 177.584 0.178 0.000 1.176 78 A CA 0.543 52.597 52.037 0.029 0.000 0.632 78 A CB 0.049 19.077 19.000 0.047 0.000 0.819 78 A HN -0.727 7.113 8.150 -0.240 0.166 0.445 79 W N -1.717 119.607 121.300 0.039 0.000 2.391 79 W HA -0.078 4.613 4.660 0.052 0.000 0.339 79 W C -1.798 174.726 176.519 0.008 0.000 1.252 79 W CA -1.926 55.442 57.345 0.038 0.000 1.304 79 W CB -1.905 27.581 29.460 0.045 0.000 1.179 79 W HN -0.747 7.300 8.180 -0.078 0.086 0.567 80 P HA 0.051 4.525 4.420 0.089 0.000 0.274 80 P C -0.785 176.554 177.300 0.064 0.000 1.256 80 P CA -1.274 61.881 63.100 0.093 0.000 0.795 80 P CB 0.957 32.684 31.700 0.045 0.000 1.038 81 V N -0.523 119.411 119.914 0.034 0.000 2.323 81 V HA -0.147 3.992 4.120 0.032 0.000 0.244 81 V C 1.567 177.643 176.094 -0.030 0.000 1.041 81 V CA 2.284 64.593 62.300 0.015 0.000 1.025 81 V CB -0.147 31.685 31.823 0.016 0.000 0.656 81 V HN 0.094 8.303 8.190 0.032 0.000 0.451 82 G N 0.973 109.751 108.800 -0.036 0.000 3.284 82 G HA2 -0.051 3.869 3.960 -0.067 0.000 0.251 82 G HA3 -0.051 3.890 3.960 -0.033 0.000 0.251 82 G C -1.441 173.357 174.900 -0.170 0.000 0.913 82 G CA -0.026 45.034 45.100 -0.066 0.000 1.947 82 G HN 0.097 8.379 8.290 -0.014 0.000 0.635 83 G N 1.430 110.041 108.800 -0.316 0.000 1.885 83 G HA2 -0.076 3.132 3.960 -1.255 0.000 0.309 83 G HA3 -0.076 3.235 3.960 -1.082 0.000 0.309 83 G C -1.835 172.736 174.900 -0.548 0.000 1.751 83 G CA 0.636 45.204 45.100 -0.888 0.000 0.949 83 G HN -0.282 7.817 8.290 -0.204 0.069 0.564 84 D N 5.860 125.988 120.400 -0.454 0.000 2.745 84 D HA -0.066 4.519 4.640 -0.090 0.000 0.229 84 D C -0.290 175.899 176.300 -0.185 0.000 1.088 84 D CA 0.359 54.245 54.000 -0.189 0.000 1.054 84 D CB -0.938 39.792 40.800 -0.117 0.000 1.132 84 D HN 0.266 8.341 8.370 -0.492 0.000 0.464 85 S N 1.122 116.689 115.700 -0.223 0.000 2.566 85 S HA -0.150 4.227 4.470 -0.357 -0.122 0.280 85 S C -0.127 174.165 174.600 -0.514 0.000 1.343 85 S CA 2.314 60.192 58.200 -0.537 0.000 1.036 85 S CB 0.701 63.189 63.200 -1.187 0.000 0.866 85 S HN 0.117 8.257 8.310 -0.172 0.067 0.526 86 R N -2.070 117.969 120.500 -0.769 0.000 2.766 86 R HA 0.321 4.836 4.340 0.293 0.000 0.270 86 R C -2.229 173.976 176.300 -0.158 0.000 1.035 86 R CA -1.767 54.254 56.100 -0.133 0.000 0.911 86 R CB 1.869 32.218 30.300 0.081 0.000 1.243 86 R HN 0.372 8.052 8.270 -0.982 0.000 0.460 87 F N -2.136 118.045 119.950 0.384 0.000 2.470 87 F HA 0.327 5.122 4.527 0.262 -0.111 0.329 87 F C -1.138 174.807 175.800 0.242 0.000 1.072 87 F CA -0.250 57.938 58.000 0.314 0.000 0.989 87 F CB 3.246 42.443 39.000 0.328 0.000 1.193 87 F HN -0.122 8.569 8.300 0.651 0.000 0.481 88 V N 0.051 120.197 119.914 0.386 0.000 2.789 88 V HA 0.752 5.307 4.120 0.335 -0.233 0.311 88 V C -1.742 174.565 176.094 0.354 0.000 1.073 88 V CA -1.762 60.706 62.300 0.280 0.000 0.921 88 V CB 3.693 35.562 31.823 0.075 0.000 1.009 88 V HN 0.959 9.269 8.190 0.403 0.121 0.426 89 F N 7.494 127.552 119.950 0.181 0.000 2.385 89 F HA 0.523 5.205 4.527 0.258 0.000 0.360 89 F C -2.036 173.940 175.800 0.293 0.000 1.122 89 F CA -2.192 55.963 58.000 0.258 0.000 1.090 89 F CB 2.052 41.202 39.000 0.250 0.000 1.150 89 F HN 0.007 8.574 8.300 0.444 0.000 0.472 90 R N 5.757 126.207 120.500 -0.083 0.000 2.643 90 R HA 0.447 4.583 4.340 -0.340 0.000 0.269 90 R C -1.811 174.081 176.300 -0.680 0.000 1.037 90 R CA -0.757 55.142 56.100 -0.334 0.000 0.894 90 R CB 2.877 33.066 30.300 -0.185 0.000 1.238 90 R HN -0.558 7.704 8.270 -0.013 0.000 0.459 91 K N -0.065 119.644 120.400 -1.151 0.000 2.354 91 K HA -0.024 3.689 4.320 -1.012 0.000 0.194 91 K C -0.978 175.298 176.600 -0.540 0.000 1.045 91 K CA 0.627 56.187 56.287 -1.211 0.000 1.026 91 K CB -0.109 31.121 32.500 -2.116 0.000 0.866 91 K HN 0.323 7.923 8.250 -1.083 0.000 0.530 92 N N 0.192 118.679 118.700 -0.354 0.000 2.524 92 N HA 0.033 4.680 4.740 -0.156 0.000 0.261 92 N C -1.762 173.770 175.510 0.038 0.000 0.998 92 N CA -0.522 52.437 53.050 -0.152 0.000 0.915 92 N CB 0.375 38.779 38.487 -0.138 0.000 1.187 92 N HN -0.504 7.647 8.380 -0.382 0.000 0.507 93 F N 5.711 125.579 119.950 -0.135 0.000 3.719 93 F HA -0.072 4.410 4.527 -0.074 0.000 0.371 93 F C -2.551 173.213 175.800 -0.059 0.000 1.007 93 F CA 0.876 58.825 58.000 -0.085 0.000 1.585 93 F CB 0.047 39.001 39.000 -0.076 0.000 2.064 93 F HN 0.164 8.466 8.300 0.002 0.000 0.853 94 A N 5.717 128.270 122.820 -0.444 0.000 2.428 94 A HA 0.232 4.152 4.320 -0.667 0.000 0.304 94 A C -1.881 175.540 177.584 -0.272 0.000 1.085 94 A CA -0.203 51.574 52.037 -0.433 0.000 0.605 94 A CB 1.640 20.497 19.000 -0.239 0.000 1.393 94 A HN -0.154 7.829 8.150 -0.277 0.000 0.541 95 S N 0.848 116.429 115.700 -0.198 0.000 2.733 95 S HA 0.197 4.592 4.470 -0.124 0.000 0.307 95 S C -0.963 173.582 174.600 -0.091 0.000 1.127 95 S CA 0.203 58.325 58.200 -0.131 0.000 1.097 95 S CB -0.250 62.879 63.200 -0.119 0.000 1.003 95 S HN 0.198 8.395 8.310 -0.188 0.000 0.477 96 G N 4.916 113.671 108.800 -0.074 0.000 3.067 96 G HA2 -0.193 3.738 3.960 -0.047 0.000 0.686 96 G HA3 -0.193 3.736 3.960 -0.050 0.000 0.686 96 G C -2.761 172.107 174.900 -0.053 0.000 1.119 96 G CA -1.231 43.836 45.100 -0.055 0.000 0.790 96 G HN 0.145 8.390 8.290 -0.076 0.000 0.605 97 P HA 0.319 4.711 4.420 -0.046 0.000 0.277 97 P C -1.414 175.866 177.300 -0.032 0.000 1.240 97 P CA -0.543 62.533 63.100 -0.039 0.000 0.798 97 P CB 0.840 32.520 31.700 -0.033 0.000 0.979 98 S N 0.731 116.413 115.700 -0.031 0.000 3.770 98 S HA -0.012 4.446 4.470 -0.019 0.000 0.238 98 S C -0.588 174.001 174.600 -0.018 0.000 1.143 98 S CA -0.175 58.011 58.200 -0.022 0.000 0.869 98 S CB 0.921 64.108 63.200 -0.021 0.000 1.057 98 S HN -0.043 8.246 8.310 -0.035 0.000 0.507 99 S N 1.607 117.294 115.700 -0.022 0.000 3.312 99 S HA -0.136 4.322 4.470 -0.021 0.000 0.667 99 S C -0.095 174.501 174.600 -0.006 0.000 0.777 99 S CA 0.610 58.800 58.200 -0.016 0.000 1.365 99 S CB -0.112 63.079 63.200 -0.016 0.000 1.146 99 S HN 0.004 8.297 8.310 -0.029 0.000 0.726 100 G N 0.000 108.800 108.800 -0.001 0.000 5.446 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 100 G CA 0.000 45.105 45.100 0.008 0.000 0.502 100 G HN 0.000 8.289 8.290 -0.002 0.000 0.925