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 1xo3_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAAPLCVKVE FGGGAELLFD GVKKHQVALP GQEEPWDIRN LLVWIKKNLL DATA SEQUENCE KERPELFIQG DSVRPGILVL INDADWELLG ELDYQLQDQD SILFISTLHG DATA SEQUENCE 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 S HA 0.000 4.456 4.470 -0.023 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 2 A N 5.741 128.560 122.820 -0.003 0.000 2.317 2 A HA 0.356 4.688 4.320 0.021 0.000 0.327 2 A C -0.725 176.866 177.584 0.011 0.000 1.178 2 A CA -0.574 51.472 52.037 0.015 0.000 0.817 2 A CB 1.737 20.756 19.000 0.031 0.000 1.189 2 A HN 0.046 8.191 8.150 -0.009 0.000 0.489 3 A N 4.086 126.914 122.820 0.014 0.000 1.858 3 A HA -0.175 4.149 4.320 0.005 0.000 0.216 3 A C -0.263 177.326 177.584 0.008 0.000 1.190 3 A CA 1.880 53.923 52.037 0.009 0.000 0.617 3 A CB -2.087 16.918 19.000 0.009 0.000 0.827 3 A HN 0.455 8.616 8.150 0.019 0.000 0.443 4 P HA -0.095 4.330 4.420 0.007 0.000 0.209 4 P C -1.177 176.129 177.300 0.011 0.000 1.203 4 P CA 1.254 64.361 63.100 0.011 0.000 0.916 4 P CB 0.250 31.957 31.700 0.013 0.000 0.763 5 L N -8.080 113.154 121.223 0.018 0.000 2.518 5 L HA 0.403 4.747 4.340 0.006 0.000 0.257 5 L C -2.326 174.557 176.870 0.021 0.000 0.980 5 L CA -0.716 54.132 54.840 0.014 0.000 0.837 5 L CB 2.157 44.223 42.059 0.012 0.000 1.410 5 L HN -0.467 7.779 8.230 0.027 0.000 0.410 6 C N 2.058 121.361 119.300 0.004 0.000 2.712 6 C HA 0.429 4.900 4.460 0.019 0.000 0.308 6 C C -1.665 173.311 174.990 -0.024 0.000 1.201 6 C CA -1.835 57.181 59.018 -0.003 0.000 1.554 6 C CB 2.012 29.741 27.740 -0.018 0.000 2.117 6 C HN 0.257 8.484 8.230 -0.005 0.000 0.480 7 V N -0.702 119.191 119.914 -0.035 0.000 3.046 7 V HA 0.443 4.531 4.120 -0.054 0.000 0.316 7 V C -2.893 173.157 176.094 -0.073 0.000 1.104 7 V CA -2.429 59.839 62.300 -0.053 0.000 1.006 7 V CB 3.116 34.911 31.823 -0.047 0.000 1.058 7 V HN 0.343 8.512 8.190 -0.034 0.000 0.440 8 K N 1.651 122.006 120.400 -0.074 0.000 2.345 8 K HA 0.494 4.763 4.320 -0.085 0.000 0.255 8 K C -2.004 174.546 176.600 -0.082 0.000 0.934 8 K CA -1.692 54.547 56.287 -0.080 0.000 0.801 8 K CB 3.818 36.274 32.500 -0.075 0.000 1.137 8 K HN 0.831 8.930 8.250 -0.073 0.107 0.424 9 V N 6.510 126.373 119.914 -0.084 0.000 2.398 9 V HA 0.753 5.031 4.120 -0.082 -0.208 0.286 9 V C -1.977 173.967 176.094 -0.251 0.000 1.026 9 V CA -1.141 61.087 62.300 -0.119 0.000 0.868 9 V CB 1.900 33.651 31.823 -0.120 0.000 0.982 9 V HN 0.937 9.090 8.190 -0.061 0.000 0.443 10 E N 6.060 126.082 120.200 -0.297 0.000 2.429 10 E HA 0.716 4.965 4.350 -0.520 -0.212 0.276 10 E C -2.197 174.145 176.600 -0.430 0.000 0.953 10 E CA -2.852 53.317 56.400 -0.384 0.000 0.787 10 E CB 5.051 34.668 29.700 -0.138 0.000 1.307 10 E HN 0.886 9.150 8.360 -0.160 0.000 0.458 11 F N -0.283 119.716 119.950 0.082 0.000 2.469 11 F HA 0.555 5.341 4.527 0.229 -0.121 0.332 11 F C 0.245 176.113 175.800 0.113 0.000 1.103 11 F CA -0.846 57.233 58.000 0.130 0.000 0.979 11 F CB 2.384 41.439 39.000 0.093 0.000 1.137 11 F HN 0.264 8.409 8.300 -0.084 0.105 0.463 12 G N 1.785 110.768 108.800 0.305 0.000 2.571 12 G HA2 0.234 4.287 3.960 0.155 0.000 0.204 12 G HA3 0.234 4.264 3.960 0.117 0.000 0.204 12 G C 0.134 175.116 174.900 0.136 0.000 1.315 12 G CA 0.943 46.145 45.100 0.170 0.000 0.593 12 G HN 0.864 9.379 8.290 0.375 0.000 1.002 13 G N 2.309 111.192 108.800 0.139 0.000 3.353 13 G HA2 -0.053 3.868 3.960 -0.065 0.000 0.247 13 G HA3 -0.053 3.951 3.960 0.007 -0.041 0.247 13 G C -0.518 174.442 174.900 0.100 0.000 1.025 13 G CA -0.823 44.292 45.100 0.025 0.000 1.863 13 G HN -0.412 7.996 8.290 0.197 0.000 0.635 14 G N -0.425 108.489 108.800 0.189 0.000 2.180 14 G HA2 -0.503 3.591 3.960 0.223 0.000 0.263 14 G HA3 -0.503 3.792 3.960 0.558 0.000 0.263 14 G C 0.387 175.433 174.900 0.244 0.000 0.989 14 G CA 1.193 46.476 45.100 0.305 0.000 0.692 14 G HN 0.296 8.580 8.290 0.146 0.093 0.526 15 A N -0.170 122.803 122.820 0.254 0.000 2.015 15 A HA -0.326 4.091 4.320 0.162 0.000 0.219 15 A C 1.156 178.755 177.584 0.024 0.000 1.163 15 A CA 2.157 54.313 52.037 0.200 0.000 0.646 15 A CB -0.447 18.800 19.000 0.412 0.000 0.806 15 A HN 0.274 8.532 8.150 0.282 0.060 0.448 16 E N -2.110 118.164 120.200 0.124 0.000 2.209 16 E HA -0.338 4.086 4.350 0.123 0.000 0.196 16 E C 1.371 177.973 176.600 0.005 0.000 0.993 16 E CA 2.129 58.602 56.400 0.121 0.000 0.819 16 E CB -1.419 28.397 29.700 0.193 0.000 0.745 16 E HN 0.111 8.574 8.360 0.218 0.028 0.477 17 L N -2.639 118.555 121.223 -0.048 0.000 2.353 17 L HA -0.251 4.048 4.340 -0.070 0.000 0.220 17 L C 1.821 178.538 176.870 -0.254 0.000 1.133 17 L CA 1.698 56.473 54.840 -0.108 0.000 0.798 17 L CB -0.313 41.697 42.059 -0.082 0.000 0.922 17 L HN -0.758 7.443 8.230 0.003 0.031 0.445 18 L N -3.218 117.719 121.223 -0.478 0.000 2.418 18 L HA -0.176 3.822 4.340 -0.570 0.000 0.218 18 L C 0.343 176.571 176.870 -1.069 0.000 1.125 18 L CA 2.101 56.427 54.840 -0.858 0.000 0.835 18 L CB 0.217 41.510 42.059 -1.276 0.000 0.953 18 L HN -0.104 7.695 8.230 -0.421 0.178 0.454 19 F N -5.411 114.319 119.950 -0.367 0.000 2.735 19 F HA 0.554 5.059 4.527 -0.293 -0.155 0.304 19 F C -0.255 175.443 175.800 -0.170 0.000 1.119 19 F CA -2.002 55.809 58.000 -0.315 0.000 1.280 19 F CB 0.163 38.896 39.000 -0.444 0.000 0.994 19 F HN -0.048 7.807 8.300 -0.391 0.210 0.520 20 D N -0.284 120.081 120.400 -0.057 0.000 2.439 20 D HA -0.352 4.253 4.640 -0.058 0.000 0.172 20 D C 0.509 176.813 176.300 0.007 0.000 1.026 20 D CA 1.538 55.521 54.000 -0.028 0.000 1.043 20 D CB -0.081 40.715 40.800 -0.008 0.000 1.098 20 D HN -0.489 7.620 8.370 -0.155 0.167 0.467 21 G N -5.022 103.805 108.800 0.044 0.000 2.273 21 G HA2 -0.313 3.810 3.960 0.066 0.000 0.162 21 G HA3 -0.313 3.673 3.960 0.044 0.000 0.162 21 G C -1.417 173.544 174.900 0.101 0.000 1.006 21 G CA -0.326 44.813 45.100 0.064 0.000 0.704 21 G HN -0.111 8.110 8.290 0.067 0.110 0.487 22 V N 2.116 122.107 119.914 0.129 0.000 2.432 22 V HA 0.029 4.218 4.120 0.115 0.000 0.271 22 V C -0.961 175.290 176.094 0.260 0.000 1.046 22 V CA -0.453 61.937 62.300 0.150 0.000 0.945 22 V CB 0.918 32.819 31.823 0.129 0.000 0.992 22 V HN -0.958 7.309 8.190 0.128 0.000 0.471 23 K N 7.121 127.651 120.400 0.217 0.000 2.157 23 K HA -0.005 4.662 4.320 0.579 0.000 0.207 23 K C -0.158 176.469 176.600 0.044 0.000 1.030 23 K CA 1.409 57.853 56.287 0.261 0.000 0.965 23 K CB 0.383 32.982 32.500 0.166 0.000 0.877 23 K HN 0.196 8.530 8.250 0.140 0.000 0.460 24 K N 1.232 121.640 120.400 0.015 0.000 2.349 24 K HA -0.019 4.358 4.320 -0.096 -0.114 0.288 24 K C -0.705 175.880 176.600 -0.025 0.000 1.058 24 K CA 0.146 56.407 56.287 -0.044 0.000 0.953 24 K CB 0.157 32.638 32.500 -0.033 0.000 0.997 24 K HN -0.084 8.192 8.250 0.044 0.000 0.477 25 H N 8.617 127.575 119.070 -0.185 0.000 2.800 25 H HA 0.262 4.741 4.556 -0.128 0.000 0.322 25 H C -2.223 172.988 175.328 -0.194 0.000 0.979 25 H CA -0.980 54.961 56.048 -0.178 0.000 1.277 25 H CB 2.766 32.396 29.762 -0.219 0.000 1.484 25 H HN 1.202 9.326 8.280 -0.076 0.110 0.512 26 Q N 7.785 127.380 119.800 -0.342 0.000 2.243 26 Q HA 0.218 4.460 4.340 -0.163 0.000 0.252 26 Q C -1.422 174.366 176.000 -0.353 0.000 0.909 26 Q CA -0.274 55.373 55.803 -0.259 0.000 0.922 26 Q CB 1.174 29.788 28.738 -0.207 0.000 1.215 26 Q HN 0.409 8.421 8.270 -0.430 0.000 0.427 27 V N 6.381 126.141 119.914 -0.257 0.000 2.612 27 V HA 0.248 4.106 4.120 -0.436 0.000 0.301 27 V C -2.654 173.304 176.094 -0.227 0.000 1.059 27 V CA -1.324 60.756 62.300 -0.367 0.000 0.886 27 V CB 3.812 35.318 31.823 -0.528 0.000 1.007 27 V HN 0.278 8.360 8.190 -0.180 0.000 0.426 28 A N 7.923 130.648 122.820 -0.159 0.000 2.301 28 A HA 0.311 4.632 4.320 0.002 0.000 0.298 28 A C -1.223 176.489 177.584 0.214 0.000 1.185 28 A CA -1.850 50.191 52.037 0.007 0.000 0.830 28 A CB 0.904 19.905 19.000 0.002 0.000 1.112 28 A HN 0.186 8.206 8.150 -0.216 0.000 0.508 29 L N 2.000 123.362 121.223 0.232 0.000 2.426 29 L HA -0.054 4.627 4.340 0.569 0.000 0.271 29 L C -1.275 175.679 176.870 0.141 0.000 1.169 29 L CA -1.703 53.306 54.840 0.283 0.000 0.836 29 L CB -0.669 41.479 42.059 0.149 0.000 1.112 29 L HN -0.442 7.867 8.230 0.133 0.000 0.465 30 P HA -0.151 4.298 4.420 0.048 0.000 0.215 30 P C -0.209 177.090 177.300 -0.002 0.000 1.157 30 P CA 0.857 63.958 63.100 0.002 0.000 0.868 30 P CB 0.563 32.199 31.700 -0.107 0.000 0.788 31 G N -5.060 103.730 108.800 -0.016 0.000 2.186 31 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.130 31 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.130 31 G C -1.311 173.576 174.900 -0.022 0.000 1.031 31 G CA -0.354 44.740 45.100 -0.010 0.000 0.697 31 G HN -0.045 8.731 8.290 -0.031 -0.505 0.494 32 Q N -1.576 118.200 119.800 -0.040 0.000 1.730 32 Q HA 0.102 4.425 4.340 -0.028 0.000 0.146 32 Q C -0.935 175.033 176.000 -0.053 0.000 0.511 32 Q CA 0.156 55.935 55.803 -0.041 0.000 0.816 32 Q CB 0.866 29.577 28.738 -0.044 0.000 0.925 32 Q HN 0.258 8.935 8.270 -0.053 -0.439 0.232 33 E N -0.709 119.441 120.200 -0.084 0.000 2.251 33 E HA -0.018 4.294 4.350 -0.062 0.000 0.194 33 E C -1.431 175.102 176.600 -0.112 0.000 0.964 33 E CA 0.421 56.767 56.400 -0.091 0.000 0.868 33 E CB 0.583 30.218 29.700 -0.109 0.000 0.828 33 E HN 0.053 8.352 8.360 -0.102 0.000 0.481 34 E N -2.659 117.441 120.200 -0.167 0.000 2.811 34 E HA -0.135 4.042 4.350 -0.287 0.000 0.150 34 E C -1.997 174.469 176.600 -0.223 0.000 1.823 34 E CA -0.159 56.126 56.400 -0.191 0.000 0.661 34 E CB -1.714 27.953 29.700 -0.053 0.000 1.086 34 E HN -0.016 8.237 8.360 -0.178 0.000 0.354 35 P HA 0.109 4.431 4.420 -0.164 0.000 0.258 35 P C -1.835 175.375 177.300 -0.151 0.000 1.416 35 P CA -0.262 62.623 63.100 -0.359 0.000 0.927 35 P CB 0.288 31.664 31.700 -0.540 0.000 1.444 36 W N -1.324 119.985 121.300 0.015 0.000 3.221 36 W HA 0.039 4.698 4.660 -0.002 0.000 0.436 36 W C -1.275 175.263 176.519 0.031 0.000 0.913 36 W CA -1.568 55.778 57.345 0.000 0.000 2.004 36 W CB -0.114 29.321 29.460 -0.042 0.000 1.007 36 W HN -0.570 7.453 8.180 -0.085 0.105 0.838 37 D N -2.413 118.151 120.400 0.273 0.000 2.390 37 D HA -0.141 4.774 4.640 0.220 -0.143 0.236 37 D C 1.663 178.099 176.300 0.226 0.000 1.189 37 D CA 0.351 54.485 54.000 0.223 0.000 0.887 37 D CB 0.338 41.245 40.800 0.179 0.000 1.198 37 D HN -0.714 7.688 8.370 0.221 0.101 0.444 38 I N 0.143 120.840 120.570 0.213 0.000 2.248 38 I HA -0.474 3.795 4.170 0.166 0.000 0.248 38 I C 1.835 178.081 176.117 0.215 0.000 1.107 38 I CA 2.663 64.079 61.300 0.192 0.000 1.373 38 I CB -1.355 36.757 38.000 0.187 0.000 1.055 38 I HN 0.500 8.855 8.210 0.242 0.000 0.418 39 R N 0.035 120.657 120.500 0.203 0.000 2.094 39 R HA -0.329 4.378 4.340 0.190 -0.253 0.239 39 R C 2.361 178.790 176.300 0.216 0.000 1.137 39 R CA 3.316 59.532 56.100 0.192 0.000 0.943 39 R CB -0.727 29.667 30.300 0.157 0.000 0.850 39 R HN 0.083 8.385 8.270 0.198 0.086 0.433 40 N N -0.802 118.040 118.700 0.236 0.000 2.331 40 N HA -0.155 4.740 4.740 0.258 0.000 0.180 40 N C 2.396 178.089 175.510 0.305 0.000 1.019 40 N CA 2.866 56.087 53.050 0.284 0.000 0.881 40 N CB -0.044 38.649 38.487 0.344 0.000 0.972 40 N HN -0.462 7.961 8.380 0.231 0.096 0.435 41 L N -0.501 120.870 121.223 0.246 0.000 2.109 41 L HA -0.096 4.308 4.340 0.106 0.000 0.207 41 L C 2.150 179.140 176.870 0.200 0.000 1.086 41 L CA 2.744 57.674 54.840 0.151 0.000 0.760 41 L CB -0.854 41.239 42.059 0.057 0.000 0.910 41 L HN -0.233 8.025 8.230 0.241 0.116 0.437 42 L N -0.133 121.258 121.223 0.280 0.000 2.083 42 L HA -0.292 4.232 4.340 0.307 0.000 0.209 42 L C 1.642 178.682 176.870 0.282 0.000 1.083 42 L CA 3.660 58.697 54.840 0.327 0.000 0.752 42 L CB -0.864 41.426 42.059 0.385 0.000 0.899 42 L HN -0.185 8.217 8.230 0.287 0.000 0.433 43 V N -0.386 119.684 119.914 0.259 0.000 2.295 43 V HA -0.469 3.771 4.120 0.199 0.000 0.246 43 V C 1.452 177.668 176.094 0.203 0.000 1.049 43 V CA 5.277 67.709 62.300 0.220 0.000 1.024 43 V CB -0.598 31.350 31.823 0.209 0.000 0.648 43 V HN -0.615 7.641 8.190 0.261 0.091 0.447 44 W N 0.410 121.736 121.300 0.044 0.000 2.338 44 W HA -0.390 4.280 4.660 0.016 0.000 0.304 44 W C 2.197 178.675 176.519 -0.068 0.000 1.212 44 W CA 3.832 61.166 57.345 -0.018 0.000 1.264 44 W CB 0.040 29.448 29.460 -0.087 0.000 1.142 44 W HN -0.179 8.239 8.180 0.397 0.000 0.512 45 I N -2.088 118.585 120.570 0.173 0.000 2.286 45 I HA -0.602 3.559 4.170 -0.016 0.000 0.245 45 I C 2.075 178.211 176.117 0.032 0.000 1.104 45 I CA 3.575 64.878 61.300 0.005 0.000 1.397 45 I CB -0.103 37.815 38.000 -0.137 0.000 1.072 45 I HN -0.025 8.230 8.210 0.214 0.083 0.417 46 K N 0.547 121.018 120.400 0.119 0.000 1.985 46 K HA -0.332 4.041 4.320 0.088 0.000 0.210 46 K C 2.690 179.312 176.600 0.038 0.000 1.047 46 K CA 3.619 59.985 56.287 0.132 0.000 0.932 46 K CB -0.133 32.518 32.500 0.251 0.000 0.716 46 K HN 0.412 8.578 8.250 0.175 0.189 0.439 47 K N -3.270 117.136 120.400 0.010 0.000 2.155 47 K HA -0.146 4.161 4.320 -0.021 0.000 0.203 47 K C 1.542 178.083 176.600 -0.099 0.000 1.052 47 K CA 2.821 59.082 56.287 -0.043 0.000 0.948 47 K CB 0.063 32.529 32.500 -0.055 0.000 0.728 47 K HN -0.001 8.269 8.250 0.033 0.000 0.448 48 N N -2.542 116.069 118.700 -0.149 0.000 2.428 48 N HA -0.084 4.557 4.740 -0.165 0.000 0.181 48 N C 0.760 176.223 175.510 -0.078 0.000 1.028 48 N CA 1.914 54.857 53.050 -0.179 0.000 0.877 48 N CB 1.303 39.569 38.487 -0.368 0.000 1.064 48 N HN -0.557 7.736 8.380 -0.145 0.000 0.434 49 L N -1.355 119.855 121.223 -0.021 0.000 2.416 49 L HA 0.080 4.454 4.340 0.058 0.000 0.216 49 L C -0.072 176.905 176.870 0.179 0.000 1.098 49 L CA 0.093 54.984 54.840 0.086 0.000 0.840 49 L CB 1.593 43.681 42.059 0.048 0.000 0.981 49 L HN -0.237 7.858 8.230 -0.034 0.114 0.462 50 L N -0.332 120.924 121.223 0.055 0.000 2.678 50 L HA -0.253 3.736 4.340 -0.585 0.000 0.276 50 L C 0.521 177.256 176.870 -0.224 0.000 1.142 50 L CA 0.695 55.395 54.840 -0.234 0.000 0.961 50 L CB -1.913 40.006 42.059 -0.232 0.000 1.291 50 L HN -0.475 7.776 8.230 0.035 0.000 0.476 51 K N 5.703 125.928 120.400 -0.293 0.000 2.186 51 K HA -0.025 4.213 4.320 -0.138 0.000 0.202 51 K C 0.958 177.431 176.600 -0.213 0.000 1.052 51 K CA 0.863 57.029 56.287 -0.202 0.000 0.965 51 K CB 0.468 32.864 32.500 -0.174 0.000 0.746 51 K HN 0.622 8.608 8.250 -0.440 0.000 0.457 52 E N -0.201 119.817 120.200 -0.303 0.000 3.218 52 E HA 0.021 4.262 4.350 -0.180 0.000 0.265 52 E C -0.438 176.053 176.600 -0.182 0.000 1.393 52 E CA -1.026 55.232 56.400 -0.237 0.000 1.160 52 E CB 0.809 30.338 29.700 -0.284 0.000 1.272 52 E HN -0.696 7.396 8.360 -0.445 0.000 0.720 53 R N 0.456 120.879 120.500 -0.128 0.000 2.297 53 R HA 0.304 4.600 4.340 -0.074 0.000 0.308 53 R C -1.073 175.196 176.300 -0.051 0.000 1.029 53 R CA -1.831 54.222 56.100 -0.078 0.000 0.929 53 R CB -0.161 30.109 30.300 -0.050 0.000 1.046 53 R HN 0.099 8.296 8.270 -0.123 0.000 0.461 54 P HA -0.149 4.357 4.420 0.143 0.000 0.231 54 P C 0.454 177.822 177.300 0.114 0.000 1.158 54 P CA 1.806 64.966 63.100 0.101 0.000 0.763 54 P CB -0.163 31.614 31.700 0.129 0.000 0.805 55 E N -1.278 118.952 120.200 0.050 0.000 2.204 55 E HA -0.303 4.074 4.350 0.045 0.000 0.195 55 E C 1.070 177.696 176.600 0.044 0.000 0.990 55 E CA 2.590 59.014 56.400 0.039 0.000 0.821 55 E CB -1.028 28.681 29.700 0.015 0.000 0.750 55 E HN 0.615 8.895 8.360 0.023 0.093 0.477 56 L N -6.039 115.211 121.223 0.046 0.000 2.567 56 L HA 0.188 4.551 4.340 0.038 0.000 0.225 56 L C -0.847 176.095 176.870 0.120 0.000 1.119 56 L CA 0.107 54.976 54.840 0.048 0.000 0.871 56 L CB -0.633 41.427 42.059 0.002 0.000 1.036 56 L HN -0.627 7.600 8.230 0.031 0.022 0.459 57 F N -0.118 119.809 119.950 -0.037 0.000 2.362 57 F HA 0.217 4.746 4.527 0.003 0.000 0.340 57 F C -0.708 175.123 175.800 0.052 0.000 1.088 57 F CA -1.954 56.042 58.000 -0.006 0.000 1.096 57 F CB 2.715 41.685 39.000 -0.050 0.000 1.486 57 F HN -0.584 7.627 8.300 0.203 0.212 0.500 58 I N -3.120 116.904 120.570 -0.910 0.000 2.945 58 I HA 0.163 4.195 4.170 -0.282 -0.031 0.292 58 I C -2.039 173.950 176.117 -0.213 0.000 1.093 58 I CA -0.715 60.262 61.300 -0.539 0.000 1.336 58 I CB 1.862 39.468 38.000 -0.658 0.000 1.435 58 I HN -0.154 6.424 8.210 -2.720 0.000 0.593 59 Q N 1.193 120.946 119.800 -0.078 0.000 2.364 59 Q HA -0.059 4.298 4.340 0.028 0.000 0.267 59 Q C 0.076 176.104 176.000 0.047 0.000 0.999 59 Q CA -0.062 55.748 55.803 0.010 0.000 0.886 59 Q CB 0.072 28.827 28.738 0.028 0.000 1.243 59 Q HN 0.107 8.423 8.270 -0.077 -0.092 0.415 60 G N 1.382 110.231 108.800 0.081 0.000 3.008 60 G HA2 -0.165 3.883 3.960 0.146 0.000 0.272 60 G HA3 -0.165 3.864 3.960 0.114 0.000 0.272 60 G C -1.260 173.706 174.900 0.111 0.000 0.764 60 G CA 0.293 45.462 45.100 0.115 0.000 2.029 60 G HN 0.388 8.723 8.290 0.074 0.000 0.587 61 D N 1.615 122.086 120.400 0.118 0.000 1.791 61 D HA 0.125 4.841 4.640 0.126 0.000 0.548 61 D C -1.329 175.056 176.300 0.143 0.000 0.912 61 D CA 1.207 55.280 54.000 0.120 0.000 1.042 61 D CB 2.402 43.259 40.800 0.095 0.000 1.657 61 D HN 0.005 8.387 8.370 0.116 0.058 0.524 62 S N -1.364 114.421 115.700 0.141 0.000 5.328 62 S HA 0.191 4.768 4.470 0.179 0.000 0.141 62 S C -1.707 172.959 174.600 0.110 0.000 1.049 62 S CA 0.557 58.855 58.200 0.163 0.000 1.374 62 S CB 1.736 65.062 63.200 0.211 0.000 2.027 62 S HN -0.506 7.873 8.310 0.116 0.000 0.659 63 V N -3.192 116.770 119.914 0.080 0.000 3.242 63 V HA 0.308 4.372 4.120 -0.093 0.000 0.298 63 V C -2.114 173.982 176.094 0.004 0.000 1.352 63 V CA -1.640 60.640 62.300 -0.032 0.000 1.052 63 V CB 2.691 34.405 31.823 -0.183 0.000 1.101 63 V HN -0.209 8.067 8.190 0.143 0.000 0.446 64 R N -0.603 119.859 120.500 -0.063 0.000 2.580 64 R HA 0.309 4.660 4.340 0.018 0.000 0.267 64 R C -1.329 174.991 176.300 0.033 0.000 1.125 64 R CA -1.345 54.748 56.100 -0.012 0.000 1.188 64 R CB -0.891 29.384 30.300 -0.043 0.000 1.155 64 R HN 0.074 8.253 8.270 -0.151 0.000 0.586 65 P HA -0.071 4.428 4.420 0.132 0.000 0.228 65 P C 0.425 177.760 177.300 0.059 0.000 1.151 65 P CA 1.227 64.376 63.100 0.083 0.000 0.770 65 P CB -0.185 31.555 31.700 0.067 0.000 0.786 66 G N -1.719 107.099 108.800 0.029 0.000 2.408 66 G HA2 -0.098 3.886 3.960 0.039 0.000 0.213 66 G HA3 -0.098 3.882 3.960 0.033 0.000 0.213 66 G C -1.261 173.642 174.900 0.005 0.000 1.177 66 G CA 0.169 45.286 45.100 0.028 0.000 0.802 66 G HN 0.078 8.304 8.290 0.019 0.075 0.533 67 I N 0.585 121.135 120.570 -0.034 0.000 2.353 67 I HA 0.117 4.413 4.170 -0.029 -0.144 0.293 67 I C -0.546 175.417 176.117 -0.257 0.000 0.992 67 I CA -0.320 60.941 61.300 -0.066 0.000 1.268 67 I CB 1.031 39.041 38.000 0.016 0.000 1.387 67 I HN -0.505 7.677 8.210 -0.047 0.000 0.478 68 L N 7.168 128.173 121.223 -0.364 0.000 2.360 68 L HA 0.304 3.850 4.340 -1.324 0.000 0.271 68 L C -1.247 175.069 176.870 -0.924 0.000 1.057 68 L CA -1.172 53.151 54.840 -0.862 0.000 0.803 68 L CB 1.956 43.690 42.059 -0.541 0.000 1.207 68 L HN 0.958 8.951 8.230 -0.215 0.108 0.445 69 V N 1.206 120.232 119.914 -1.479 0.000 2.588 69 V HA 0.892 4.899 4.120 -0.695 -0.304 0.304 69 V C -0.848 175.007 176.094 -0.397 0.000 1.042 69 V CA -1.937 59.824 62.300 -0.900 0.000 0.877 69 V CB 3.147 34.369 31.823 -1.001 0.000 0.996 69 V HN 0.206 6.729 8.190 -2.779 0.000 0.425 70 L N 6.514 127.596 121.223 -0.235 0.000 2.260 70 L HA 0.523 5.143 4.340 0.061 -0.243 0.289 70 L C -0.323 176.503 176.870 -0.072 0.000 1.057 70 L CA -1.052 53.753 54.840 -0.058 0.000 0.811 70 L CB 0.734 42.760 42.059 -0.054 0.000 1.184 70 L HN 0.399 8.455 8.230 -0.291 0.000 0.429 71 I N 5.159 125.734 120.570 0.009 0.000 2.308 71 I HA 0.065 4.153 4.170 -0.136 0.000 0.293 71 I C 0.370 176.430 176.117 -0.095 0.000 1.078 71 I CA -1.031 60.221 61.300 -0.080 0.000 1.292 71 I CB -2.159 35.789 38.000 -0.087 0.000 1.423 71 I HN 0.361 8.640 8.210 0.115 0.000 0.493 72 N N 7.333 125.962 118.700 -0.117 0.000 1.922 72 N HA -0.384 4.406 4.740 -0.091 -0.104 0.219 72 N C -0.526 174.952 175.510 -0.052 0.000 0.931 72 N CA 2.663 55.660 53.050 -0.088 0.000 3.603 72 N CB -1.117 37.316 38.487 -0.089 0.000 0.737 72 N HN 0.660 8.893 8.380 -0.135 0.067 0.353 73 D N -0.545 119.836 120.400 -0.031 0.000 3.603 73 D HA 0.028 4.657 4.640 -0.018 0.000 0.284 73 D C -1.949 174.360 176.300 0.015 0.000 1.200 73 D CA 0.357 54.349 54.000 -0.012 0.000 0.850 73 D CB 1.343 42.136 40.800 -0.012 0.000 1.770 73 D HN 0.120 8.376 8.370 -0.028 0.098 0.383 74 A N -1.566 121.275 122.820 0.035 0.000 2.530 74 A HA 0.326 4.685 4.320 0.065 0.000 0.288 74 A C -2.388 175.285 177.584 0.148 0.000 1.172 74 A CA -1.021 51.059 52.037 0.071 0.000 0.733 74 A CB 2.767 21.801 19.000 0.056 0.000 1.320 74 A HN -0.366 7.680 8.150 0.023 0.118 0.419 75 D N 0.889 121.385 120.400 0.160 0.000 2.349 75 D HA -0.083 4.874 4.640 0.528 0.000 0.266 75 D C 1.326 177.750 176.300 0.207 0.000 1.293 75 D CA 1.443 55.595 54.000 0.253 0.000 0.926 75 D CB -0.848 39.980 40.800 0.047 0.000 1.090 75 D HN 0.203 8.633 8.370 0.100 0.000 0.502 76 W N 4.389 125.692 121.300 0.005 0.000 2.302 76 W HA -0.531 4.191 4.660 0.103 0.000 0.320 76 W C 0.738 177.291 176.519 0.057 0.000 1.241 76 W CA 4.092 61.464 57.345 0.044 0.000 1.264 76 W CB -0.968 28.480 29.460 -0.019 0.000 1.154 76 W HN -0.175 8.706 8.180 1.167 0.000 0.483 77 E N -1.117 118.316 120.200 -1.278 0.000 2.077 77 E HA -0.397 3.732 4.350 -0.754 -0.232 0.193 77 E C 1.250 177.570 176.600 -0.466 0.000 0.989 77 E CA 1.901 57.692 56.400 -1.014 0.000 0.800 77 E CB -1.182 27.734 29.700 -1.308 0.000 0.746 77 E HN 0.111 7.100 8.360 -2.284 0.000 0.452 78 L N -2.498 118.500 121.223 -0.375 0.000 2.313 78 L HA -0.188 4.032 4.340 -0.201 0.000 0.214 78 L C 1.293 178.094 176.870 -0.115 0.000 1.119 78 L CA 1.571 56.290 54.840 -0.202 0.000 0.809 78 L CB 0.025 41.994 42.059 -0.150 0.000 0.933 78 L HN -0.676 7.267 8.230 -0.455 0.014 0.449 79 L N -3.901 117.288 121.223 -0.058 0.000 2.354 79 L HA 0.008 4.364 4.340 0.028 0.000 0.212 79 L C 0.968 177.730 176.870 -0.180 0.000 1.091 79 L CA 0.298 55.168 54.840 0.050 0.000 0.828 79 L CB 1.268 43.515 42.059 0.314 0.000 0.973 79 L HN -0.476 7.529 8.230 -0.077 0.179 0.461 80 G N -5.163 103.504 108.800 -0.223 0.000 2.738 80 G HA2 -0.207 3.573 3.960 -0.300 0.000 0.195 80 G HA3 -0.207 3.241 3.960 -0.853 0.000 0.195 80 G C -1.372 173.403 174.900 -0.208 0.000 1.001 80 G CA -0.237 44.604 45.100 -0.431 0.000 0.759 80 G HN -0.056 8.167 8.290 -0.112 0.000 0.494 81 E N -0.707 119.569 120.200 0.128 0.000 3.422 81 E HA -0.626 4.029 4.350 0.507 0.000 0.426 81 E C 0.245 177.020 176.600 0.291 0.000 1.588 81 E CA 2.305 58.910 56.400 0.342 0.000 1.437 81 E CB -1.733 28.157 29.700 0.316 0.000 1.496 81 E HN -0.322 8.190 8.360 0.253 0.000 0.445 82 L N -4.597 116.750 121.223 0.206 0.000 2.010 82 L HA -0.316 4.195 4.340 0.193 -0.054 0.219 82 L C 1.314 178.270 176.870 0.144 0.000 1.077 82 L CA 2.518 57.460 54.840 0.169 0.000 0.773 82 L CB -0.233 41.904 42.059 0.129 0.000 0.892 82 L HN -0.380 7.975 8.230 0.208 0.000 0.436 83 D N -2.174 118.265 120.400 0.066 0.000 2.767 83 D HA 0.041 4.726 4.640 0.075 0.000 0.241 83 D C -1.613 174.677 176.300 -0.016 0.000 1.187 83 D CA -1.013 53.005 54.000 0.030 0.000 0.999 83 D CB -0.582 40.207 40.800 -0.017 0.000 1.042 83 D HN -0.666 7.720 8.370 0.027 0.000 0.510 84 Y N 2.257 122.589 120.300 0.054 0.000 2.341 84 Y HA 0.056 4.625 4.550 0.033 0.000 0.337 84 Y C -0.298 175.630 175.900 0.047 0.000 1.014 84 Y CA -0.992 57.136 58.100 0.046 0.000 1.111 84 Y CB 2.727 41.218 38.460 0.052 0.000 1.194 84 Y HN -0.541 7.831 8.280 0.247 0.056 0.462 85 Q N 4.562 124.540 119.800 0.297 0.000 2.291 85 Q HA -0.053 4.367 4.340 0.133 0.000 0.211 85 Q C -1.370 174.731 176.000 0.168 0.000 0.925 85 Q CA -0.469 55.440 55.803 0.176 0.000 0.949 85 Q CB -0.366 28.437 28.738 0.108 0.000 1.015 85 Q HN 0.409 8.861 8.270 0.303 0.000 0.477 86 L N -5.512 115.829 121.223 0.197 0.000 0.590 86 L HA -0.391 3.901 4.340 -0.080 0.000 0.356 86 L C -1.010 175.862 176.870 0.003 0.000 1.004 86 L CA 1.567 56.430 54.840 0.038 0.000 1.223 86 L CB -1.522 40.576 42.059 0.064 0.000 0.012 86 L HN -0.398 7.865 8.230 0.317 0.157 0.094 87 Q N -0.359 119.385 119.800 -0.093 0.000 2.416 87 Q HA 0.314 4.650 4.340 -0.007 0.000 0.279 87 Q C -1.645 174.327 176.000 -0.047 0.000 1.101 87 Q CA -1.830 53.939 55.803 -0.056 0.000 0.830 87 Q CB 3.191 31.875 28.738 -0.089 0.000 1.402 87 Q HN 0.791 9.448 8.270 -0.171 -0.490 0.445 88 D N -1.479 118.906 120.400 -0.026 0.000 2.390 88 D HA -0.294 4.335 4.640 -0.017 0.000 0.249 88 D C -0.122 176.158 176.300 -0.034 0.000 1.144 88 D CA 0.950 54.937 54.000 -0.022 0.000 0.880 88 D CB 0.076 40.870 40.800 -0.011 0.000 1.182 88 D HN 0.049 8.409 8.370 -0.017 0.000 0.451 89 Q N -2.191 117.588 119.800 -0.035 0.000 2.468 89 Q HA -0.504 3.912 4.340 -0.041 -0.100 0.289 89 Q C -1.400 174.567 176.000 -0.055 0.000 1.299 89 Q CA 1.246 57.025 55.803 -0.041 0.000 0.838 89 Q CB -2.019 26.700 28.738 -0.032 0.000 1.195 89 Q HN 0.148 8.401 8.270 -0.029 0.000 0.456 90 D N -0.322 120.034 120.400 -0.072 0.000 2.401 90 D HA -0.080 4.499 4.640 -0.102 0.000 0.254 90 D C -0.604 175.642 176.300 -0.089 0.000 1.192 90 D CA 0.908 54.848 54.000 -0.101 0.000 0.885 90 D CB 0.650 41.363 40.800 -0.145 0.000 1.147 90 D HN -0.630 7.676 8.370 -0.067 0.024 0.478 91 S N 4.345 119.995 115.700 -0.083 0.000 2.473 91 S HA 0.215 4.748 4.470 -0.076 -0.109 0.312 91 S C -0.888 173.654 174.600 -0.097 0.000 1.087 91 S CA -0.739 57.414 58.200 -0.078 0.000 1.077 91 S CB -0.084 63.081 63.200 -0.059 0.000 1.065 91 S HN 0.386 8.560 8.310 -0.079 0.088 0.510 92 I N 7.521 128.025 120.570 -0.110 0.000 2.291 92 I HA 0.402 4.815 4.170 -0.173 -0.347 0.292 92 I C -1.656 174.367 176.117 -0.157 0.000 1.064 92 I CA -2.550 58.658 61.300 -0.153 0.000 1.269 92 I CB -1.117 36.802 38.000 -0.135 0.000 1.418 92 I HN 1.114 9.160 8.210 -0.098 0.106 0.485 93 L N 7.276 128.384 121.223 -0.192 0.000 2.333 93 L HA 0.635 5.175 4.340 -0.031 -0.219 0.280 93 L C -1.376 175.384 176.870 -0.183 0.000 1.004 93 L CA -1.944 52.831 54.840 -0.108 0.000 0.820 93 L CB 3.417 45.439 42.059 -0.062 0.000 1.247 93 L HN 0.079 8.182 8.230 -0.212 0.000 0.416 94 F N 5.363 125.282 119.950 -0.051 0.000 2.421 94 F HA 0.313 4.944 4.527 -0.070 -0.146 0.358 94 F C -0.803 175.048 175.800 0.085 0.000 1.115 94 F CA -0.746 57.289 58.000 0.057 0.000 1.160 94 F CB 0.609 39.826 39.000 0.360 0.000 1.123 94 F HN 0.899 9.459 8.300 0.433 0.000 0.508 95 I N 5.246 125.861 120.570 0.075 0.000 2.405 95 I HA 0.299 4.643 4.170 0.099 -0.115 0.280 95 I C -1.145 174.978 176.117 0.011 0.000 1.027 95 I CA -2.218 59.104 61.300 0.037 0.000 1.161 95 I CB 0.567 38.540 38.000 -0.044 0.000 1.300 95 I HN 1.297 9.337 8.210 -0.090 0.116 0.463 96 S N 8.117 123.856 115.700 0.065 0.000 2.455 96 S HA -0.032 4.584 4.470 0.054 -0.114 0.278 96 S C 0.736 175.298 174.600 -0.063 0.000 1.216 96 S CA 0.241 58.472 58.200 0.051 0.000 1.055 96 S CB -0.000 63.309 63.200 0.183 0.000 0.939 96 S HN 0.851 9.232 8.310 0.118 0.000 0.494 97 T N 9.180 123.716 114.554 -0.030 0.000 3.122 97 T HA 0.114 4.411 4.350 -0.089 0.000 0.250 97 T C 0.569 175.273 174.700 0.008 0.000 1.067 97 T CA -1.261 60.816 62.100 -0.038 0.000 0.966 97 T CB -0.211 68.649 68.868 -0.013 0.000 1.002 97 T HN 0.768 9.003 8.240 -0.008 0.000 0.542 98 L N -1.250 120.011 121.223 0.064 0.000 2.191 98 L HA -0.221 4.168 4.340 0.082 0.000 0.212 98 L C -0.121 176.853 176.870 0.174 0.000 1.103 98 L CA 1.269 56.181 54.840 0.119 0.000 0.769 98 L CB 0.286 42.437 42.059 0.153 0.000 0.908 98 L HN -0.779 7.418 8.230 0.073 0.077 0.438 99 H N -4.772 114.313 119.070 0.026 0.000 3.092 99 H HA 0.250 4.818 4.556 0.020 0.000 0.308 99 H C -0.176 175.168 175.328 0.026 0.000 1.047 99 H CA -1.460 54.602 56.048 0.023 0.000 1.466 99 H CB 0.691 30.465 29.762 0.020 0.000 1.597 99 H HN -0.923 7.341 8.280 0.023 0.030 0.512 100 G N 2.497 111.282 108.800 -0.026 0.000 2.545 100 G HA2 -0.028 3.855 3.960 -0.129 0.000 0.212 100 G HA3 -0.028 3.914 3.960 -0.030 0.000 0.212 100 G C -1.166 173.728 174.900 -0.010 0.000 1.144 100 G CA -0.248 44.817 45.100 -0.057 0.000 0.813 100 G HN 0.450 8.761 8.290 0.034 0.000 0.531 101 G N 0.000 108.821 108.800 0.035 0.000 5.446 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.979 3.960 0.031 0.000 0.244 101 G CA 0.000 45.127 45.100 0.045 0.000 0.502 101 G HN 0.000 8.319 8.290 0.048 0.000 0.925