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 2gqh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGARF TEGLRNEEAM EGATATLQCE LSKAAPVEWR KGLEALRDGD DATA SEQUENCE KYSLRQDGAV CELQIHGLAM ADNGVYSCVC GQERTSATLT VRALPARFIE DATA SEQUENCE DSGPSSG 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 2.025 117.723 115.700 -0.004 0.000 2.536 2 S HA 0.204 4.672 4.470 -0.004 0.000 0.287 2 S C 0.224 174.821 174.600 -0.005 0.000 1.101 2 S CA -0.235 57.963 58.200 -0.004 0.000 0.950 2 S CB 2.842 66.040 63.200 -0.004 0.000 1.056 2 S HN -0.105 8.203 8.310 -0.004 0.000 0.481 3 S N 3.257 118.954 115.700 -0.006 0.000 2.560 3 S HA -0.096 4.370 4.470 -0.007 0.000 0.323 3 S C 0.177 174.772 174.600 -0.008 0.000 1.191 3 S CA 0.808 59.003 58.200 -0.007 0.000 1.231 3 S CB -0.073 63.123 63.200 -0.007 0.000 1.224 3 S HN 0.218 8.525 8.310 -0.005 0.000 0.545 4 G N 4.460 113.254 108.800 -0.009 0.000 4.885 4 G HA2 0.081 4.035 3.960 -0.011 0.000 0.263 4 G HA3 0.081 4.036 3.960 -0.009 0.000 0.263 4 G C -0.376 174.516 174.900 -0.013 0.000 1.168 4 G CA -0.124 44.970 45.100 -0.010 0.000 0.906 4 G HN 0.115 8.400 8.290 -0.009 0.000 0.575 5 S N 0.815 116.506 115.700 -0.015 0.000 2.572 5 S HA 0.129 4.588 4.470 -0.017 0.000 0.279 5 S C 0.292 174.879 174.600 -0.023 0.000 1.341 5 S CA 0.812 59.001 58.200 -0.018 0.000 1.043 5 S CB 0.867 64.056 63.200 -0.018 0.000 0.887 5 S HN -0.225 8.077 8.310 -0.013 0.000 0.516 6 S N 2.933 118.617 115.700 -0.028 0.000 2.521 6 S HA 0.215 4.663 4.470 -0.036 0.000 0.295 6 S C -0.794 173.778 174.600 -0.047 0.000 1.098 6 S CA -0.568 57.610 58.200 -0.037 0.000 0.999 6 S CB 0.773 63.951 63.200 -0.036 0.000 1.034 6 S HN 0.077 8.371 8.310 -0.026 0.000 0.483 7 G N 2.670 111.435 108.800 -0.059 0.000 2.269 7 G HA2 0.123 4.034 3.960 -0.083 0.000 0.297 7 G HA3 0.123 4.047 3.960 -0.060 0.000 0.297 7 G C -2.413 172.430 174.900 -0.095 0.000 1.340 7 G CA 0.403 45.459 45.100 -0.074 0.000 1.240 7 G HN -0.074 8.181 8.290 -0.058 0.000 0.596 8 A N 3.275 126.010 122.820 -0.143 0.000 2.423 8 A HA 0.411 4.651 4.320 -0.133 0.000 0.304 8 A C -1.874 175.561 177.584 -0.247 0.000 1.104 8 A CA -1.146 50.782 52.037 -0.182 0.000 0.757 8 A CB 2.613 21.486 19.000 -0.212 0.000 1.313 8 A HN -0.031 8.024 8.150 -0.159 0.000 0.423 9 R N -1.921 118.448 120.500 -0.218 0.000 2.637 9 R HA 0.168 4.370 4.340 -0.230 0.000 0.291 9 R C -1.338 174.839 176.300 -0.205 0.000 0.963 9 R CA -1.558 54.426 56.100 -0.194 0.000 0.901 9 R CB 2.175 32.433 30.300 -0.070 0.000 1.160 9 R HN -0.015 8.154 8.270 -0.168 0.000 0.457 10 F N 3.549 123.476 119.950 -0.038 0.000 2.556 10 F HA 0.056 4.561 4.527 -0.037 0.000 0.344 10 F C 0.489 176.276 175.800 -0.022 0.000 1.255 10 F CA 0.557 58.536 58.000 -0.036 0.000 1.091 10 F CB -1.442 37.529 39.000 -0.048 0.000 1.325 10 F HN 0.413 8.961 8.300 -0.011 -0.254 0.627 11 T N 3.395 118.016 114.554 0.112 0.000 3.055 11 T HA -0.134 4.254 4.350 0.064 0.000 0.265 11 T C 0.592 175.341 174.700 0.083 0.000 1.111 11 T CA 1.720 63.864 62.100 0.073 0.000 1.118 11 T CB 0.308 69.196 68.868 0.034 0.000 0.909 11 T HN 0.050 8.327 8.240 0.062 0.000 0.501 12 E N -0.157 120.114 120.200 0.119 0.000 2.256 12 E HA 0.058 4.446 4.350 0.063 0.000 0.198 12 E C -0.103 176.542 176.600 0.075 0.000 0.908 12 E CA -0.155 56.299 56.400 0.090 0.000 0.915 12 E CB 1.492 31.248 29.700 0.093 0.000 0.890 12 E HN -0.709 7.706 8.360 0.172 0.048 0.484 13 G N -0.492 108.367 108.800 0.099 0.000 2.801 13 G HA2 -0.391 3.461 3.960 -0.180 0.000 0.686 13 G HA3 -0.391 3.550 3.960 -0.032 0.000 0.686 13 G C -1.135 173.724 174.900 -0.069 0.000 1.507 13 G CA -0.434 44.640 45.100 -0.043 0.000 0.980 13 G HN -0.387 8.032 8.290 0.215 0.000 0.589 14 L N 1.427 122.555 121.223 -0.160 0.000 2.439 14 L HA 0.002 4.330 4.340 -0.019 0.000 0.269 14 L C 0.513 177.363 176.870 -0.033 0.000 1.179 14 L CA 0.314 55.110 54.840 -0.074 0.000 0.828 14 L CB 0.637 42.642 42.059 -0.090 0.000 1.106 14 L HN -0.232 7.821 8.230 -0.295 0.000 0.467 15 R N 1.441 121.940 120.500 -0.001 0.000 2.873 15 R HA 0.290 4.628 4.340 -0.004 0.000 0.264 15 R C -0.881 175.424 176.300 0.008 0.000 1.026 15 R CA -1.616 54.486 56.100 0.002 0.000 1.002 15 R CB 2.197 32.501 30.300 0.007 0.000 1.174 15 R HN 0.380 8.659 8.270 0.014 0.000 0.488 16 N N 1.271 119.976 118.700 0.008 0.000 2.412 16 N HA -0.284 4.467 4.740 0.019 0.000 0.254 16 N C -0.809 174.704 175.510 0.005 0.000 1.232 16 N CA 0.392 53.449 53.050 0.011 0.000 0.880 16 N CB 0.264 38.757 38.487 0.010 0.000 1.076 16 N HN -0.001 8.382 8.380 0.005 0.000 0.458 17 E N 2.654 122.856 120.200 0.004 0.000 2.299 17 E HA 0.283 4.625 4.350 -0.014 0.000 0.265 17 E C -1.902 174.693 176.600 -0.009 0.000 0.911 17 E CA -1.521 54.872 56.400 -0.012 0.000 0.789 17 E CB 4.201 33.879 29.700 -0.037 0.000 1.246 17 E HN -0.108 8.261 8.360 0.015 0.000 0.427 18 E N 3.038 123.227 120.200 -0.017 0.000 2.308 18 E HA 0.317 4.665 4.350 -0.005 0.000 0.275 18 E C -1.870 174.716 176.600 -0.023 0.000 0.890 18 E CA -1.010 55.383 56.400 -0.012 0.000 0.754 18 E CB 2.572 32.268 29.700 -0.007 0.000 1.207 18 E HN 0.347 8.692 8.360 -0.025 0.000 0.426 19 A N 4.936 127.744 122.820 -0.020 0.000 2.610 19 A HA 0.438 4.741 4.320 -0.028 0.000 0.291 19 A C -2.501 175.073 177.584 -0.017 0.000 1.086 19 A CA -0.372 51.648 52.037 -0.027 0.000 0.677 19 A CB 3.327 22.299 19.000 -0.047 0.000 1.278 19 A HN 0.768 8.912 8.150 -0.010 0.000 0.414 20 M N -0.970 118.619 119.600 -0.019 0.000 2.283 20 M HA 0.093 4.569 4.480 -0.007 0.000 0.314 20 M C 0.311 176.604 176.300 -0.011 0.000 1.153 20 M CA -1.665 53.628 55.300 -0.012 0.000 1.084 20 M CB 0.944 33.537 32.600 -0.012 0.000 1.468 20 M HN 0.129 8.403 8.290 -0.025 0.000 0.474 21 E N 1.134 121.331 120.200 -0.005 0.000 2.384 21 E HA -0.384 3.966 4.350 0.000 0.000 0.266 21 E C 0.473 177.069 176.600 -0.007 0.000 1.012 21 E CA 1.466 57.865 56.400 -0.002 0.000 0.901 21 E CB 0.453 30.154 29.700 0.002 0.000 0.967 21 E HN 0.077 8.434 8.360 -0.003 0.000 0.435 22 G N 5.594 114.389 108.800 -0.008 0.000 2.304 22 G HA2 -0.476 3.554 3.960 -0.009 0.000 0.252 22 G HA3 -0.476 3.479 3.960 -0.007 0.000 0.252 22 G C -0.714 174.175 174.900 -0.020 0.000 1.014 22 G CA 0.062 45.155 45.100 -0.011 0.000 0.619 22 G HN 0.438 8.561 8.290 -0.005 0.164 0.525 23 A N 0.527 123.330 122.820 -0.028 0.000 2.281 23 A HA 0.043 4.342 4.320 -0.035 0.000 0.271 23 A C -1.593 175.944 177.584 -0.078 0.000 1.196 23 A CA 0.201 52.212 52.037 -0.044 0.000 0.807 23 A CB 0.441 19.414 19.000 -0.044 0.000 1.138 23 A HN -0.593 7.421 8.150 -0.023 0.121 0.506 24 T N 0.236 114.719 114.554 -0.118 0.000 2.929 24 T HA 0.308 4.719 4.350 -0.242 -0.206 0.331 24 T C -0.467 174.103 174.700 -0.218 0.000 1.120 24 T CA -0.404 61.559 62.100 -0.228 0.000 0.973 24 T CB -0.020 68.645 68.868 -0.338 0.000 1.036 24 T HN -0.048 8.134 8.240 -0.097 0.000 0.502 25 A N 7.159 129.861 122.820 -0.196 0.000 2.555 25 A HA -0.169 4.063 4.320 -0.147 0.000 0.233 25 A C -1.050 176.400 177.584 -0.224 0.000 1.060 25 A CA 0.696 52.620 52.037 -0.187 0.000 0.759 25 A CB 0.405 19.287 19.000 -0.197 0.000 0.995 25 A HN 0.065 8.109 8.150 -0.177 0.000 0.506 26 T N 3.730 118.169 114.554 -0.191 0.000 3.170 26 T HA 0.500 4.932 4.350 -0.229 -0.219 0.315 26 T C -1.014 173.592 174.700 -0.156 0.000 0.967 26 T CA -0.232 61.757 62.100 -0.185 0.000 1.024 26 T CB 1.513 70.298 68.868 -0.138 0.000 1.018 26 T HN -0.079 8.065 8.240 -0.161 0.000 0.449 27 L N 6.064 127.170 121.223 -0.196 0.000 2.375 27 L HA 0.337 4.636 4.340 -0.068 0.000 0.268 27 L C -1.261 175.596 176.870 -0.021 0.000 1.058 27 L CA -1.048 53.729 54.840 -0.105 0.000 0.803 27 L CB 2.231 44.226 42.059 -0.106 0.000 1.212 27 L HN 0.613 8.673 8.230 -0.284 0.000 0.451 28 Q N 0.005 119.845 119.800 0.066 0.000 2.331 28 Q HA 0.619 5.191 4.340 0.122 -0.159 0.272 28 Q C -1.317 174.774 176.000 0.151 0.000 1.062 28 Q CA -0.698 55.167 55.803 0.104 0.000 0.806 28 Q CB 3.206 31.975 28.738 0.052 0.000 1.312 28 Q HN 0.159 8.467 8.270 0.064 0.000 0.431 29 C N 1.281 120.696 119.300 0.191 0.000 3.241 29 C HA 0.600 5.233 4.460 0.128 -0.097 0.348 29 C C -2.397 172.707 174.990 0.189 0.000 1.180 29 C CA -2.239 56.887 59.018 0.179 0.000 1.273 29 C CB 3.433 31.281 27.740 0.180 0.000 1.620 29 C HN 0.395 8.746 8.230 0.203 0.000 0.510 30 E N 0.434 120.737 120.200 0.172 0.000 2.263 30 E HA 0.334 4.756 4.350 0.121 0.000 0.264 30 E C -1.670 175.012 176.600 0.136 0.000 0.923 30 E CA -2.120 54.359 56.400 0.132 0.000 0.802 30 E CB 3.220 32.971 29.700 0.086 0.000 1.228 30 E HN -0.254 8.244 8.360 0.167 -0.038 0.417 31 L N 1.104 122.352 121.223 0.040 0.000 2.319 31 L HA 0.263 4.552 4.340 -0.084 0.000 0.267 31 L C 0.282 177.122 176.870 -0.050 0.000 1.011 31 L CA -1.419 53.381 54.840 -0.066 0.000 0.818 31 L CB 2.660 44.620 42.059 -0.165 0.000 1.316 31 L HN 0.220 8.471 8.230 0.036 0.000 0.432 32 S N 1.010 116.663 115.700 -0.079 0.000 2.440 32 S HA -0.284 4.171 4.470 -0.024 0.000 0.238 32 S C -0.861 173.713 174.600 -0.044 0.000 1.010 32 S CA 2.456 60.626 58.200 -0.050 0.000 0.972 32 S CB 0.084 63.248 63.200 -0.059 0.000 0.774 32 S HN 0.504 8.735 8.310 -0.132 0.000 0.501 33 K N -3.014 117.350 120.400 -0.059 0.000 2.598 33 K HA 0.071 4.374 4.320 -0.028 0.000 0.271 33 K C -2.014 174.556 176.600 -0.049 0.000 0.947 33 K CA -0.854 55.407 56.287 -0.044 0.000 0.854 33 K CB 2.081 34.556 32.500 -0.041 0.000 1.401 33 K HN -0.989 7.165 8.250 -0.087 0.044 0.415 34 A N 2.879 125.682 122.820 -0.028 0.000 2.600 34 A HA -0.218 4.093 4.320 -0.015 0.000 0.244 34 A C -0.821 176.741 177.584 -0.036 0.000 1.016 34 A CA 1.228 53.251 52.037 -0.022 0.000 0.778 34 A CB -0.235 18.760 19.000 -0.009 0.000 0.920 34 A HN 0.242 8.380 8.150 -0.020 0.000 0.513 35 A N 3.525 126.322 122.820 -0.039 0.000 2.590 35 A HA 0.304 4.602 4.320 -0.037 0.000 0.296 35 A C -3.339 174.221 177.584 -0.040 0.000 1.050 35 A CA -1.473 50.534 52.037 -0.051 0.000 0.697 35 A CB 1.201 20.146 19.000 -0.091 0.000 1.277 35 A HN 0.163 8.297 8.150 -0.027 0.000 0.411 36 P HA 0.135 4.567 4.420 0.020 0.000 0.271 36 P C -1.475 175.808 177.300 -0.029 0.000 1.216 36 P CA -0.158 62.938 63.100 -0.006 0.000 0.776 36 P CB 0.691 32.391 31.700 -0.000 0.000 0.881 37 V N -2.729 117.184 119.914 -0.001 0.000 3.145 37 V HA 0.456 4.528 4.120 -0.079 0.000 0.311 37 V C -1.300 174.780 176.094 -0.022 0.000 1.238 37 V CA -3.347 58.922 62.300 -0.052 0.000 1.066 37 V CB 3.360 35.120 31.823 -0.105 0.000 1.144 37 V HN -0.102 8.116 8.190 0.048 0.000 0.465 38 E N 0.150 120.278 120.200 -0.119 0.000 2.311 38 E HA 0.311 4.735 4.350 0.123 0.000 0.281 38 E C -1.802 174.723 176.600 -0.125 0.000 0.905 38 E CA -0.768 55.618 56.400 -0.023 0.000 0.778 38 E CB 3.457 33.160 29.700 0.006 0.000 1.240 38 E HN -0.293 7.938 8.360 -0.215 0.000 0.410 39 W N 2.928 124.237 121.300 0.014 0.000 2.469 39 W HA 0.422 5.243 4.660 0.031 -0.143 0.320 39 W C -0.286 176.218 176.519 -0.026 0.000 1.086 39 W CA -1.161 56.188 57.345 0.006 0.000 1.211 39 W CB 1.562 31.018 29.460 -0.006 0.000 1.298 39 W HN 0.391 8.846 8.180 0.459 0.000 0.525 40 R N 1.138 121.748 120.500 0.183 0.000 2.502 40 R HA 0.786 5.291 4.340 0.052 -0.134 0.298 40 R C -1.289 175.051 176.300 0.067 0.000 1.018 40 R CA -1.119 55.030 56.100 0.081 0.000 0.899 40 R CB 3.502 33.821 30.300 0.032 0.000 1.181 40 R HN 0.819 9.204 8.270 0.192 0.000 0.444 41 K N 3.271 123.682 120.400 0.019 0.000 2.172 41 K HA 0.264 4.494 4.320 -0.149 0.000 0.276 41 K C 0.801 177.335 176.600 -0.111 0.000 1.013 41 K CA -0.762 55.469 56.287 -0.093 0.000 0.913 41 K CB 0.576 33.023 32.500 -0.088 0.000 1.055 41 K HN -0.112 8.136 8.250 -0.003 0.000 0.461 42 G N 5.715 114.416 108.800 -0.165 0.000 2.422 42 G HA2 -0.390 3.505 3.960 -0.109 0.000 0.301 42 G HA3 -0.390 3.507 3.960 -0.104 0.000 0.301 42 G C -0.226 174.640 174.900 -0.057 0.000 0.981 42 G CA 1.447 46.483 45.100 -0.107 0.000 0.994 42 G HN 0.828 8.967 8.290 -0.251 0.000 0.514 43 L N -4.674 116.522 121.223 -0.044 0.000 3.717 43 L HA -0.384 3.945 4.340 -0.019 0.000 0.411 43 L C -1.406 175.455 176.870 -0.016 0.000 1.233 43 L CA 0.879 55.705 54.840 -0.024 0.000 0.917 43 L CB -0.872 41.174 42.059 -0.021 0.000 1.902 43 L HN 0.230 8.422 8.230 -0.050 0.008 0.894 44 E N -1.281 118.909 120.200 -0.017 0.000 2.256 44 E HA 0.189 4.537 4.350 -0.004 0.000 0.267 44 E C -2.241 174.354 176.600 -0.008 0.000 0.892 44 E CA -1.360 55.034 56.400 -0.009 0.000 0.775 44 E CB 4.111 33.806 29.700 -0.007 0.000 1.207 44 E HN -0.454 7.775 8.360 -0.023 0.117 0.420 45 A N 3.795 126.614 122.820 -0.002 0.000 2.527 45 A HA 0.009 4.333 4.320 0.007 0.000 0.313 45 A C -0.326 177.247 177.584 -0.019 0.000 1.410 45 A CA -0.449 51.589 52.037 0.001 0.000 1.060 45 A CB -0.430 18.576 19.000 0.010 0.000 1.137 45 A HN 0.275 8.427 8.150 0.003 0.000 0.542 46 L N 3.792 124.981 121.223 -0.057 0.000 2.417 46 L HA 0.012 4.238 4.340 -0.189 0.000 0.268 46 L C -0.520 176.311 176.870 -0.064 0.000 1.158 46 L CA 0.271 55.008 54.840 -0.170 0.000 0.819 46 L CB 0.595 42.426 42.059 -0.379 0.000 1.112 46 L HN -0.467 7.747 8.230 -0.027 0.000 0.458 47 R N -0.183 120.300 120.500 -0.029 0.000 2.912 47 R HA 0.257 4.623 4.340 0.043 0.000 0.262 47 R C -1.610 174.746 176.300 0.093 0.000 1.057 47 R CA -1.845 54.282 56.100 0.046 0.000 0.981 47 R CB 2.391 32.727 30.300 0.060 0.000 1.201 47 R HN -0.244 8.005 8.270 -0.035 0.000 0.484 48 D N -0.131 120.320 120.400 0.085 0.000 2.280 48 D HA 0.022 4.736 4.640 0.124 0.000 0.243 48 D C -1.188 175.160 176.300 0.081 0.000 1.129 48 D CA -0.519 53.536 54.000 0.092 0.000 0.848 48 D CB 0.451 41.292 40.800 0.067 0.000 1.107 48 D HN 0.046 8.458 8.370 0.069 0.000 0.471 49 G N 3.967 112.820 108.800 0.087 0.000 3.504 49 G HA2 -0.028 3.951 3.960 0.031 0.000 0.162 49 G HA3 -0.028 3.965 3.960 0.054 0.000 0.162 49 G C -0.903 173.997 174.900 0.001 0.000 1.311 49 G CA 1.131 46.258 45.100 0.045 0.000 1.322 49 G HN -0.236 8.125 8.290 0.118 0.000 0.738 50 D N -0.739 119.648 120.400 -0.022 0.000 2.766 50 D HA 0.199 4.749 4.640 -0.149 0.000 0.284 50 D C 1.044 177.247 176.300 -0.162 0.000 1.050 50 D CA 0.618 54.551 54.000 -0.111 0.000 0.945 50 D CB -0.220 40.522 40.800 -0.097 0.000 1.272 50 D HN -0.238 8.138 8.370 0.010 0.000 0.482 51 K N -1.199 119.128 120.400 -0.122 0.000 2.097 51 K HA -0.166 4.027 4.320 -0.213 0.000 0.206 51 K C -1.139 175.248 176.600 -0.355 0.000 1.049 51 K CA 1.669 57.791 56.287 -0.274 0.000 0.933 51 K CB 0.459 32.730 32.500 -0.382 0.000 0.717 51 K HN -0.188 8.025 8.250 -0.061 0.000 0.442 52 Y N -6.242 114.109 120.300 0.085 0.000 2.429 52 Y HA 0.655 5.454 4.550 0.109 -0.183 0.342 52 Y C -1.017 174.922 175.900 0.064 0.000 1.004 52 Y CA -1.877 56.270 58.100 0.077 0.000 1.075 52 Y CB 3.315 41.785 38.460 0.017 0.000 1.214 52 Y HN -0.635 7.710 8.280 0.108 0.000 0.455 53 S N 1.862 117.687 115.700 0.208 0.000 2.601 53 S HA 0.331 4.862 4.470 0.102 0.000 0.312 53 S C -1.608 173.006 174.600 0.023 0.000 1.107 53 S CA -1.379 56.894 58.200 0.121 0.000 1.129 53 S CB 0.424 63.742 63.200 0.198 0.000 0.982 53 S HN 0.098 8.520 8.310 0.187 0.000 0.469 54 L N 7.044 128.281 121.223 0.023 0.000 2.260 54 L HA 0.150 4.441 4.340 -0.081 0.000 0.289 54 L C -0.120 176.764 176.870 0.023 0.000 1.057 54 L CA -0.380 54.457 54.840 -0.004 0.000 0.811 54 L CB -0.715 41.368 42.059 0.040 0.000 1.184 54 L HN 0.545 8.807 8.230 0.052 0.000 0.429 55 R N 5.276 125.786 120.500 0.017 0.000 2.561 55 R HA 0.415 4.782 4.340 0.045 0.000 0.266 55 R C -2.455 173.875 176.300 0.051 0.000 1.091 55 R CA -0.909 55.212 56.100 0.035 0.000 0.927 55 R CB 2.269 32.581 30.300 0.021 0.000 1.240 55 R HN 0.154 8.416 8.270 -0.013 0.000 0.449 56 Q N 0.969 120.806 119.800 0.063 0.000 2.435 56 Q HA 0.257 4.689 4.340 0.071 -0.049 0.282 56 Q C -1.957 174.076 176.000 0.054 0.000 1.020 56 Q CA -0.942 54.906 55.803 0.074 0.000 0.820 56 Q CB 3.366 32.171 28.738 0.112 0.000 1.436 56 Q HN 0.096 8.399 8.270 0.056 0.000 0.395 57 D N 2.202 122.632 120.400 0.050 0.000 2.477 57 D HA 0.163 4.823 4.640 0.033 0.000 0.239 57 D C 0.419 176.740 176.300 0.035 0.000 1.102 57 D CA -0.649 53.373 54.000 0.037 0.000 0.901 57 D CB 0.492 41.310 40.800 0.030 0.000 1.026 57 D HN -0.114 8.290 8.370 0.056 0.000 0.515 58 G N 6.011 114.830 108.800 0.031 0.000 4.026 58 G HA2 -0.443 3.529 3.960 0.020 0.000 0.309 58 G HA3 -0.443 3.530 3.960 0.021 0.000 0.309 58 G C -0.976 173.940 174.900 0.026 0.000 1.411 58 G CA 1.121 46.235 45.100 0.024 0.000 1.037 58 G HN 0.235 8.544 8.290 0.032 0.000 0.687 59 A N 2.507 125.344 122.820 0.029 0.000 1.997 59 A HA 0.218 4.550 4.320 0.020 0.000 0.198 59 A C -0.889 176.728 177.584 0.056 0.000 1.449 59 A CA 0.020 52.074 52.037 0.028 0.000 0.908 59 A CB 1.823 20.831 19.000 0.013 0.000 0.984 59 A HN -0.343 7.824 8.150 0.029 0.000 0.487 60 V N 1.286 121.236 119.914 0.061 0.000 2.452 60 V HA -0.217 4.076 4.120 0.094 -0.117 0.286 60 V C -0.630 175.533 176.094 0.115 0.000 0.995 60 V CA 0.689 63.039 62.300 0.083 0.000 1.116 60 V CB -2.274 29.587 31.823 0.064 0.000 0.954 60 V HN -0.402 7.817 8.190 0.047 0.000 0.473 61 C N 8.993 128.398 119.300 0.174 0.000 2.382 61 C HA 0.008 4.598 4.460 0.215 0.000 0.363 61 C C -1.664 173.474 174.990 0.246 0.000 1.213 61 C CA 0.247 59.422 59.018 0.263 0.000 2.363 61 C CB 2.264 30.252 27.740 0.414 0.000 2.397 61 C HN 0.903 9.241 8.230 0.180 0.000 0.573 62 E N 1.146 121.458 120.200 0.186 0.000 2.349 62 E HA 0.417 4.973 4.350 0.022 -0.193 0.290 62 E C -2.460 174.003 176.600 -0.228 0.000 0.901 62 E CA -0.577 55.825 56.400 0.003 0.000 0.800 62 E CB 3.642 33.339 29.700 -0.004 0.000 1.303 62 E HN 0.215 8.701 8.360 0.209 0.000 0.397 63 L N 6.007 126.894 121.223 -0.560 0.000 2.325 63 L HA 0.539 4.512 4.340 -0.611 0.000 0.278 63 L C -2.181 174.415 176.870 -0.457 0.000 1.023 63 L CA -1.376 52.991 54.840 -0.788 0.000 0.811 63 L CB 3.916 44.941 42.059 -1.723 0.000 1.249 63 L HN -0.211 7.708 8.230 -0.518 0.000 0.431 64 Q N 3.115 122.732 119.800 -0.305 0.000 2.356 64 Q HA 0.692 5.082 4.340 -0.292 -0.224 0.270 64 Q C -1.141 174.754 176.000 -0.176 0.000 1.058 64 Q CA -1.566 54.081 55.803 -0.260 0.000 0.802 64 Q CB 4.300 32.885 28.738 -0.255 0.000 1.303 64 Q HN -0.098 8.016 8.270 -0.260 0.000 0.444 65 I N 3.579 124.006 120.570 -0.238 0.000 2.405 65 I HA 0.251 4.344 4.170 -0.128 0.000 0.280 65 I C -0.922 175.031 176.117 -0.273 0.000 1.027 65 I CA -0.857 60.340 61.300 -0.171 0.000 1.161 65 I CB 0.696 38.673 38.000 -0.040 0.000 1.300 65 I HN 0.362 8.293 8.210 -0.290 0.105 0.463 66 H N 8.699 127.642 119.070 -0.213 0.000 2.819 66 H HA -0.095 4.391 4.556 -0.116 0.000 0.303 66 H C 0.428 175.658 175.328 -0.163 0.000 1.058 66 H CA 0.356 56.308 56.048 -0.161 0.000 1.471 66 H CB 0.059 29.734 29.762 -0.145 0.000 1.480 66 H HN 0.528 8.765 8.280 -0.072 0.000 0.517 67 G N 3.400 112.187 108.800 -0.023 0.000 3.026 67 G HA2 -0.383 3.568 3.960 -0.015 0.000 0.252 67 G HA3 -0.383 3.556 3.960 -0.035 0.000 0.252 67 G C -1.476 173.405 174.900 -0.031 0.000 1.070 67 G CA -0.291 44.792 45.100 -0.029 0.000 1.183 67 G HN -0.054 8.216 8.290 -0.033 0.000 0.571 68 L N 0.283 121.491 121.223 -0.025 0.000 2.418 68 L HA 0.129 4.684 4.340 0.011 -0.209 0.265 68 L C -1.289 175.586 176.870 0.008 0.000 1.143 68 L CA -0.309 54.529 54.840 -0.004 0.000 0.809 68 L CB 0.973 43.024 42.059 -0.013 0.000 1.124 68 L HN -0.691 7.402 8.230 -0.030 0.119 0.456 69 A N -1.837 120.997 122.820 0.024 0.000 2.536 69 A HA 0.170 4.499 4.320 0.014 0.000 0.293 69 A C -0.534 177.067 177.584 0.029 0.000 1.119 69 A CA -0.324 51.726 52.037 0.021 0.000 0.654 69 A CB 3.157 22.168 19.000 0.018 0.000 1.291 69 A HN -0.130 8.045 8.150 0.041 0.000 0.439 70 M N -0.218 119.395 119.600 0.022 0.000 2.159 70 M HA -0.359 4.135 4.480 0.023 0.000 0.263 70 M C 1.966 178.280 176.300 0.025 0.000 1.063 70 M CA 3.022 58.334 55.300 0.021 0.000 1.110 70 M CB -0.386 32.221 32.600 0.013 0.000 1.374 70 M HN 0.820 9.120 8.290 0.016 0.000 0.411 71 A N -1.110 121.724 122.820 0.024 0.000 1.902 71 A HA -0.280 4.048 4.320 0.014 0.000 0.217 71 A C 0.682 178.285 177.584 0.032 0.000 1.181 71 A CA 2.153 54.203 52.037 0.022 0.000 0.623 71 A CB -0.993 18.020 19.000 0.022 0.000 0.818 71 A HN 0.051 8.205 8.150 0.022 0.010 0.443 72 D N -3.167 117.269 120.400 0.061 0.000 2.133 72 D HA -0.236 4.474 4.640 0.117 0.000 0.192 72 D C 1.251 177.614 176.300 0.105 0.000 1.001 72 D CA 1.918 55.987 54.000 0.115 0.000 0.844 72 D CB -0.388 40.506 40.800 0.157 0.000 0.944 72 D HN 0.002 8.405 8.370 0.056 0.000 0.447 73 N N -1.923 116.830 118.700 0.088 0.000 2.181 73 N HA -0.467 4.485 4.740 0.130 -0.135 0.251 73 N C 0.686 176.209 175.510 0.021 0.000 1.234 73 N CA 1.756 54.853 53.050 0.078 0.000 0.835 73 N CB 0.026 38.542 38.487 0.047 0.000 1.082 73 N HN -0.649 7.774 8.380 0.074 0.002 0.460 74 G N 0.722 109.537 108.800 0.026 0.000 2.451 74 G HA2 -0.066 3.879 3.960 -0.025 0.000 0.083 74 G HA3 -0.066 3.824 3.960 -0.116 0.000 0.083 74 G C -2.974 171.913 174.900 -0.023 0.000 1.107 74 G CA -0.238 44.836 45.100 -0.043 0.000 1.117 74 G HN -0.016 8.323 8.290 0.082 0.000 0.454 75 V N 2.418 122.262 119.914 -0.118 0.000 2.610 75 V HA 0.674 5.039 4.120 0.104 -0.183 0.298 75 V C -2.043 173.991 176.094 -0.100 0.000 1.067 75 V CA -1.575 60.711 62.300 -0.024 0.000 0.894 75 V CB 1.590 33.406 31.823 -0.011 0.000 1.015 75 V HN 0.006 8.062 8.190 -0.223 0.000 0.432 76 Y N 6.967 127.295 120.300 0.045 0.000 2.310 76 Y HA 0.126 4.718 4.550 0.069 0.000 0.326 76 Y C -0.774 175.156 175.900 0.049 0.000 1.151 76 Y CA -0.576 57.570 58.100 0.077 0.000 1.195 76 Y CB 1.568 40.111 38.460 0.139 0.000 1.210 76 Y HN -0.222 8.336 8.280 0.463 0.000 0.483 77 S N 1.064 116.861 115.700 0.161 0.000 2.503 77 S HA 0.616 5.246 4.470 -0.013 -0.168 0.301 77 S C -1.601 172.979 174.600 -0.032 0.000 1.087 77 S CA -0.922 57.295 58.200 0.028 0.000 1.042 77 S CB 2.598 65.792 63.200 -0.010 0.000 1.043 77 S HN 0.147 8.557 8.310 0.167 0.000 0.489 78 C N 5.980 125.142 119.300 -0.230 0.000 2.344 78 C HA 0.493 4.834 4.460 -0.452 -0.152 0.326 78 C C -1.798 173.066 174.990 -0.210 0.000 1.201 78 C CA -2.297 56.441 59.018 -0.466 0.000 1.410 78 C CB 1.421 28.550 27.740 -1.018 0.000 2.070 78 C HN 0.938 9.019 8.230 -0.249 0.000 0.445 79 V N 9.611 129.452 119.914 -0.122 0.000 2.320 79 V HA 0.311 4.623 4.120 0.102 -0.130 0.265 79 V C 0.710 176.797 176.094 -0.012 0.000 1.048 79 V CA -0.072 62.231 62.300 0.005 0.000 0.865 79 V CB -0.701 31.112 31.823 -0.016 0.000 1.043 79 V HN 0.666 8.752 8.190 -0.173 0.000 0.474 80 C N 6.076 125.392 119.300 0.027 0.000 2.486 80 C HA -0.098 4.280 4.460 -0.137 0.000 0.279 80 C C 0.557 175.463 174.990 -0.140 0.000 1.302 80 C CA 0.524 59.441 59.018 -0.170 0.000 1.720 80 C CB 0.834 28.222 27.740 -0.587 0.000 2.030 80 C HN 0.091 8.448 8.230 0.211 0.000 0.490 81 G N -0.095 108.640 108.800 -0.109 0.000 4.460 81 G HA2 -0.225 3.702 3.960 -0.054 0.000 0.182 81 G HA3 -0.225 3.678 3.960 -0.094 0.000 0.182 81 G C 0.208 175.072 174.900 -0.060 0.000 1.512 81 G CA 0.808 45.860 45.100 -0.079 0.000 0.856 81 G HN -0.836 7.403 8.290 -0.085 0.000 0.289 82 Q N 1.684 121.434 119.800 -0.082 0.000 2.089 82 Q HA -0.056 4.261 4.340 -0.038 0.000 0.195 82 Q C 0.567 176.558 176.000 -0.015 0.000 0.963 82 Q CA 1.356 57.129 55.803 -0.051 0.000 0.834 82 Q CB 0.882 29.580 28.738 -0.066 0.000 0.906 82 Q HN 0.094 8.284 8.270 -0.133 0.000 0.452 83 E N -3.221 116.982 120.200 0.006 0.000 2.404 83 E HA 0.408 4.795 4.350 0.062 0.000 0.264 83 E C -2.051 174.685 176.600 0.226 0.000 0.946 83 E CA -1.541 54.918 56.400 0.099 0.000 0.806 83 E CB 2.869 32.651 29.700 0.137 0.000 1.334 83 E HN -0.381 7.945 8.360 -0.056 0.000 0.429 84 R N -0.759 119.854 120.500 0.190 0.000 2.564 84 R HA 0.721 5.411 4.340 0.292 -0.174 0.284 84 R C -1.346 174.895 176.300 -0.098 0.000 1.031 84 R CA -1.537 54.630 56.100 0.113 0.000 0.904 84 R CB 2.391 32.706 30.300 0.024 0.000 1.199 84 R HN 0.120 8.462 8.270 0.121 0.000 0.443 85 T N 3.061 117.357 114.554 -0.429 0.000 2.888 85 T HA 0.240 4.430 4.350 -0.267 0.000 0.284 85 T C -1.085 173.438 174.700 -0.295 0.000 1.017 85 T CA -1.548 60.278 62.100 -0.457 0.000 1.022 85 T CB 1.475 69.850 68.868 -0.822 0.000 1.013 85 T HN 0.325 8.204 8.240 -0.603 0.000 0.465 86 S N 5.543 121.146 115.700 -0.162 0.000 2.600 86 S HA 1.021 5.668 4.470 -0.042 -0.202 0.300 86 S C -1.764 172.822 174.600 -0.024 0.000 1.087 86 S CA -2.202 55.960 58.200 -0.062 0.000 0.965 86 S CB 3.733 66.915 63.200 -0.031 0.000 1.089 86 S HN 0.103 8.324 8.310 -0.148 0.000 0.496 87 A N -1.269 121.583 122.820 0.054 0.000 2.564 87 A HA 0.338 4.676 4.320 0.030 0.000 0.288 87 A C -2.398 175.257 177.584 0.117 0.000 1.164 87 A CA -0.639 51.439 52.037 0.068 0.000 0.712 87 A CB 2.906 21.949 19.000 0.071 0.000 1.303 87 A HN 0.568 8.781 8.150 0.105 0.000 0.418 88 T N 0.550 115.160 114.554 0.094 0.000 2.824 88 T HA 0.262 4.839 4.350 0.139 -0.144 0.282 88 T C -1.640 173.126 174.700 0.110 0.000 0.993 88 T CA -0.606 61.558 62.100 0.106 0.000 0.967 88 T CB 1.610 70.514 68.868 0.059 0.000 0.960 88 T HN -0.095 8.183 8.240 0.063 0.000 0.441 89 L N 8.012 129.334 121.223 0.164 0.000 2.280 89 L HA 0.398 4.910 4.340 0.059 -0.136 0.287 89 L C -1.700 175.226 176.870 0.092 0.000 1.023 89 L CA -0.958 53.957 54.840 0.125 0.000 0.819 89 L CB 2.408 44.590 42.059 0.206 0.000 1.212 89 L HN 0.183 8.541 8.230 0.213 0.000 0.420 90 T N 9.953 124.536 114.554 0.048 0.000 2.762 90 T HA 0.157 4.532 4.350 0.041 0.000 0.303 90 T C -1.198 173.518 174.700 0.025 0.000 0.977 90 T CA 0.577 62.698 62.100 0.035 0.000 0.961 90 T CB 0.178 69.058 68.868 0.021 0.000 0.944 90 T HN -0.053 8.206 8.240 0.033 0.000 0.481 91 V N 8.414 128.347 119.914 0.032 0.000 2.364 91 V HA 0.386 4.754 4.120 0.013 -0.240 0.272 91 V C -0.559 175.543 176.094 0.014 0.000 1.036 91 V CA -1.033 61.280 62.300 0.022 0.000 0.880 91 V CB 0.689 32.532 31.823 0.032 0.000 0.991 91 V HN 0.507 9.051 8.190 0.040 -0.330 0.460 92 R N 7.622 128.126 120.500 0.006 0.000 2.297 92 R HA 0.115 4.458 4.340 0.005 0.000 0.308 92 R C -1.016 175.285 176.300 0.002 0.000 1.029 92 R CA -1.071 55.031 56.100 0.003 0.000 0.929 92 R CB 1.990 32.290 30.300 0.000 0.000 1.046 92 R HN -0.117 8.155 8.270 0.003 0.000 0.461 93 A N 4.097 126.918 122.820 0.002 0.000 2.440 93 A HA 0.092 4.414 4.320 0.002 0.000 0.251 93 A C -0.309 177.275 177.584 -0.000 0.000 1.089 93 A CA -0.474 51.564 52.037 0.001 0.000 0.779 93 A CB 0.435 19.435 19.000 -0.000 0.000 1.022 93 A HN 0.355 8.506 8.150 0.002 0.000 0.492 94 L N 5.129 126.353 121.223 0.000 0.000 2.397 94 L HA 0.180 4.521 4.340 0.001 0.000 0.271 94 L C -0.211 176.660 176.870 0.002 0.000 1.148 94 L CA -1.667 53.173 54.840 0.001 0.000 0.825 94 L CB -0.204 41.856 42.059 0.002 0.000 1.117 94 L HN -0.017 8.443 8.230 0.001 -0.230 0.456 95 P HA 0.109 4.528 4.420 -0.003 0.000 0.274 95 P C -1.347 175.960 177.300 0.011 0.000 1.260 95 P CA -0.563 62.539 63.100 0.003 0.000 0.793 95 P CB 0.499 32.203 31.700 0.006 0.000 1.048 96 A N -1.116 121.712 122.820 0.014 0.000 2.299 96 A HA 0.226 4.564 4.320 0.031 0.000 0.332 96 A C -0.660 176.963 177.584 0.065 0.000 1.131 96 A CA -0.864 51.192 52.037 0.033 0.000 0.844 96 A CB 1.627 20.642 19.000 0.024 0.000 1.251 96 A HN -0.002 8.151 8.150 0.005 0.000 0.486 97 R N 0.354 120.905 120.500 0.086 0.000 2.254 97 R HA 0.329 4.730 4.340 0.101 0.000 0.318 97 R C -1.351 175.075 176.300 0.211 0.000 1.031 97 R CA -0.070 56.096 56.100 0.109 0.000 0.905 97 R CB 0.515 30.854 30.300 0.065 0.000 1.050 97 R HN 0.151 8.465 8.270 0.072 0.000 0.456 98 F N 5.435 125.385 119.950 -0.001 0.000 2.640 98 F HA 0.311 4.837 4.527 -0.001 0.000 0.324 98 F C -0.797 175.003 175.800 -0.001 0.000 1.077 98 F CA -1.885 56.115 58.000 -0.001 0.000 0.965 98 F CB 1.558 40.558 39.000 -0.001 0.000 1.351 98 F HN -0.073 8.357 8.300 0.216 0.000 0.487 99 I N 0.922 121.069 120.570 -0.706 0.000 2.996 99 I HA 0.014 4.001 4.170 -0.304 0.000 0.310 99 I C -1.413 174.615 176.117 -0.149 0.000 1.225 99 I CA 1.093 62.132 61.300 -0.435 0.000 1.442 99 I CB 0.485 38.141 38.000 -0.573 0.000 1.334 99 I HN 0.206 7.357 8.210 -1.764 0.000 0.550 100 E N 5.572 125.722 120.200 -0.084 0.000 2.396 100 E HA 0.058 4.400 4.350 -0.014 0.000 0.280 100 E C -1.759 174.825 176.600 -0.026 0.000 1.065 100 E CA -0.630 55.755 56.400 -0.025 0.000 0.831 100 E CB 2.695 32.402 29.700 0.012 0.000 1.272 100 E HN 0.202 8.501 8.360 -0.101 0.000 0.443 101 D N 1.422 121.814 120.400 -0.013 0.000 2.440 101 D HA 0.366 4.995 4.640 -0.017 0.000 0.252 101 D C -0.871 175.426 176.300 -0.005 0.000 1.180 101 D CA 0.100 54.092 54.000 -0.013 0.000 0.894 101 D CB 0.180 40.972 40.800 -0.013 0.000 1.111 101 D HN 0.132 8.499 8.370 -0.004 0.000 0.544 102 S N 2.356 118.054 115.700 -0.005 0.000 2.535 102 S HA 0.160 4.630 4.470 -0.001 0.000 0.272 102 S C -0.888 173.710 174.600 -0.003 0.000 1.149 102 S CA 0.217 58.416 58.200 -0.001 0.000 0.888 102 S CB 1.588 64.789 63.200 0.003 0.000 1.110 102 S HN 0.199 8.505 8.310 -0.008 0.000 0.463 103 G N 3.026 111.825 108.800 -0.002 0.000 2.506 103 G HA2 0.349 4.307 3.960 -0.003 0.000 0.188 103 G HA3 0.349 4.307 3.960 -0.003 0.000 0.188 103 G C -2.395 172.504 174.900 -0.001 0.000 1.780 103 G CA 0.147 45.245 45.100 -0.002 0.000 0.727 103 G HN 0.141 8.431 8.290 -0.001 0.000 0.784 104 P HA 0.224 4.643 4.420 -0.001 0.000 0.271 104 P C -0.555 176.745 177.300 0.000 0.000 1.226 104 P CA -0.193 62.907 63.100 -0.001 0.000 0.765 104 P CB 0.973 32.672 31.700 -0.001 0.000 0.835 105 S N 1.577 117.277 115.700 0.000 0.000 2.593 105 S HA -0.044 4.427 4.470 0.001 0.000 0.217 105 S C 0.546 175.146 174.600 0.001 0.000 0.966 105 S CA 0.568 58.769 58.200 0.001 0.000 0.914 105 S CB 0.054 63.255 63.200 0.001 0.000 0.776 105 S HN 0.085 8.395 8.310 0.000 0.000 0.523 106 S N 1.423 117.123 115.700 0.000 0.000 2.430 106 S HA 0.170 4.640 4.470 0.000 0.000 0.289 106 S C -0.700 173.900 174.600 0.000 0.000 1.143 106 S CA -0.141 58.059 58.200 0.000 0.000 1.067 106 S CB -0.059 63.140 63.200 -0.000 0.000 0.964 106 S HN -0.445 7.779 8.310 0.000 0.085 0.485 107 G N 0.000 108.800 108.800 0.000 0.000 5.446 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 107 G CA 0.000 45.100 45.100 0.001 0.000 0.502 107 G HN 0.000 8.290 8.290 0.001 0.000 0.925