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 2cqg_1_A DATA FIRST_RESID 89 DATA SEQUENCE GSSGSSGVKR AVQKTSDLIV LGLPWKTTEQ DLKEYFSTFG EVLMVQVKKD DATA SEQUENCE LKTGHSKGFG FVRFTEYETQ VKVMSQRHMI DGRWCDCKLP NSKQSQDSGP DATA SEQUENCE SSG 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 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 89 G C 0.000 174.898 174.900 -0.003 0.000 0.946 89 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 90 S N 2.452 118.150 115.700 -0.003 0.000 2.465 90 S HA 0.426 4.895 4.470 -0.003 0.000 0.280 90 S C -0.507 174.091 174.600 -0.004 0.000 1.232 90 S CA 1.107 59.305 58.200 -0.003 0.000 1.066 90 S CB -0.108 63.090 63.200 -0.003 0.000 0.929 90 S HN 0.090 8.399 8.310 -0.003 0.000 0.494 91 S N 3.271 118.968 115.700 -0.004 0.000 2.583 91 S HA 0.170 4.638 4.470 -0.004 0.000 0.294 91 S C -0.929 173.668 174.600 -0.004 0.000 1.121 91 S CA -0.023 58.174 58.200 -0.004 0.000 0.910 91 S CB 1.397 64.594 63.200 -0.005 0.000 1.102 91 S HN 0.222 8.530 8.310 -0.003 0.000 0.451 92 G N 1.961 110.759 108.800 -0.004 0.000 2.621 92 G HA2 -0.145 3.812 3.960 -0.004 0.000 0.355 92 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.355 92 G C -1.912 172.987 174.900 -0.003 0.000 1.509 92 G CA -0.403 44.694 45.100 -0.004 0.000 1.000 92 G HN -0.041 8.246 8.290 -0.004 0.000 0.646 93 S N 1.317 117.016 115.700 -0.003 0.000 2.542 93 S HA 0.287 4.756 4.470 -0.001 0.000 0.293 93 S C -0.258 174.341 174.600 -0.001 0.000 1.089 93 S CA -0.642 57.557 58.200 -0.002 0.000 0.961 93 S CB 2.087 65.286 63.200 -0.001 0.000 1.062 93 S HN -0.082 8.226 8.310 -0.003 0.000 0.483 94 S N 4.732 120.432 115.700 -0.000 0.000 2.622 94 S HA 0.118 4.588 4.470 0.000 0.000 0.283 94 S C -0.723 173.878 174.600 0.002 0.000 1.197 94 S CA 0.219 58.419 58.200 0.000 0.000 1.146 94 S CB 0.427 63.627 63.200 0.000 0.000 1.007 94 S HN 0.408 8.718 8.310 0.000 0.000 0.478 95 G N 4.542 113.343 108.800 0.002 0.000 2.846 95 G HA2 -0.277 3.686 3.960 0.005 0.000 0.254 95 G HA3 -0.277 3.686 3.960 0.005 0.000 0.254 95 G C -1.181 173.722 174.900 0.005 0.000 1.017 95 G CA -0.284 44.819 45.100 0.004 0.000 1.188 95 G HN 0.253 8.544 8.290 0.002 0.000 0.518 96 V N -2.183 117.734 119.914 0.006 0.000 3.237 96 V HA -0.159 3.964 4.120 0.005 0.000 0.305 96 V C -0.239 175.861 176.094 0.010 0.000 1.096 96 V CA -0.804 61.500 62.300 0.007 0.000 1.130 96 V CB 0.947 32.774 31.823 0.006 0.000 1.048 96 V HN -0.486 7.707 8.190 0.005 0.000 0.484 97 K N 2.742 123.148 120.400 0.010 0.000 2.323 97 K HA -0.269 4.058 4.320 0.011 0.000 0.262 97 K C -0.342 176.269 176.600 0.017 0.000 1.238 97 K CA 1.001 57.295 56.287 0.013 0.000 1.249 97 K CB -1.387 31.121 32.500 0.013 0.000 0.805 97 K HN 0.114 8.369 8.250 0.008 0.000 0.489 98 R N 5.090 125.600 120.500 0.017 0.000 2.435 98 R HA 0.160 4.516 4.340 0.027 0.000 0.308 98 R C -1.237 175.074 176.300 0.019 0.000 0.975 98 R CA -0.527 55.586 56.100 0.022 0.000 0.867 98 R CB 1.359 31.671 30.300 0.020 0.000 1.171 98 R HN 0.162 8.441 8.270 0.014 0.000 0.470 99 A N 3.548 126.382 122.820 0.023 0.000 2.414 99 A HA 0.303 4.630 4.320 0.012 0.000 0.306 99 A C -0.832 176.761 177.584 0.015 0.000 1.054 99 A CA -0.735 51.312 52.037 0.016 0.000 0.724 99 A CB 2.066 21.075 19.000 0.014 0.000 1.267 99 A HN 0.224 8.391 8.150 0.029 0.000 0.418 100 V N -1.531 118.385 119.914 0.003 0.000 2.655 100 V HA 0.054 4.167 4.120 -0.010 0.000 0.300 100 V C -0.765 175.315 176.094 -0.024 0.000 1.044 100 V CA 0.489 62.782 62.300 -0.013 0.000 1.095 100 V CB 0.227 32.038 31.823 -0.020 0.000 0.952 100 V HN 0.001 8.192 8.190 0.002 0.000 0.485 101 Q N 5.196 124.964 119.800 -0.052 0.000 2.633 101 Q HA 0.127 4.435 4.340 -0.054 0.000 0.289 101 Q C -1.710 174.194 176.000 -0.159 0.000 0.940 101 Q CA 0.096 55.861 55.803 -0.062 0.000 0.785 101 Q CB 2.164 30.897 28.738 -0.008 0.000 1.467 101 Q HN -0.096 8.131 8.270 -0.072 0.000 0.401 102 K N 1.138 121.456 120.400 -0.137 0.000 2.210 102 K HA 0.302 4.362 4.320 -0.432 0.000 0.236 102 K C 0.029 176.579 176.600 -0.083 0.000 1.016 102 K CA -0.780 55.380 56.287 -0.212 0.000 0.913 102 K CB 1.410 33.834 32.500 -0.126 0.000 1.141 102 K HN 0.319 8.523 8.250 -0.075 0.000 0.462 103 T N -1.168 113.376 114.554 -0.016 0.000 2.860 103 T HA -0.305 4.379 4.350 0.385 -0.103 0.295 103 T C -0.614 174.162 174.700 0.126 0.000 1.041 103 T CA 1.300 63.511 62.100 0.185 0.000 1.132 103 T CB -0.085 68.892 68.868 0.182 0.000 1.072 103 T HN 0.024 8.204 8.240 -0.101 0.000 0.504 104 S N 4.073 119.867 115.700 0.156 0.000 2.570 104 S HA 0.207 4.729 4.470 0.087 0.000 0.270 104 S C -1.694 172.978 174.600 0.120 0.000 1.149 104 S CA -0.595 57.674 58.200 0.115 0.000 0.837 104 S CB 3.794 67.059 63.200 0.108 0.000 1.124 104 S HN -0.450 8.174 8.310 0.209 -0.188 0.465 105 D N 0.893 121.362 120.400 0.115 0.000 2.450 105 D HA -0.111 4.691 4.640 0.093 -0.107 0.247 105 D C -0.563 175.840 176.300 0.171 0.000 1.162 105 D CA 0.440 54.529 54.000 0.148 0.000 0.879 105 D CB -0.121 40.804 40.800 0.207 0.000 1.163 105 D HN 0.049 8.479 8.370 0.100 0.000 0.472 106 L N 0.614 121.892 121.223 0.092 0.000 2.317 106 L HA 0.312 4.685 4.340 0.056 0.000 0.281 106 L C -0.785 176.031 176.870 -0.090 0.000 1.024 106 L CA -1.379 53.478 54.840 0.030 0.000 0.810 106 L CB 2.120 44.200 42.059 0.036 0.000 1.240 106 L HN 0.594 8.744 8.230 0.038 0.103 0.427 107 I N 3.478 123.939 120.570 -0.181 0.000 2.353 107 I HA 0.694 4.723 4.170 -0.575 -0.204 0.293 107 I C -1.720 174.310 176.117 -0.146 0.000 0.992 107 I CA -2.212 58.861 61.300 -0.378 0.000 1.268 107 I CB 2.576 40.269 38.000 -0.511 0.000 1.387 107 I HN 0.736 8.886 8.210 -0.100 0.000 0.478 108 V N 8.633 128.501 119.914 -0.077 0.000 2.435 108 V HA 0.769 5.159 4.120 0.064 -0.232 0.290 108 V C -1.259 174.897 176.094 0.104 0.000 1.030 108 V CA -1.434 60.899 62.300 0.056 0.000 0.881 108 V CB 1.486 33.395 31.823 0.143 0.000 0.983 108 V HN 0.137 8.253 8.190 -0.124 0.000 0.445 109 L N 3.572 124.856 121.223 0.101 0.000 2.346 109 L HA 0.462 4.905 4.340 0.171 0.000 0.274 109 L C 0.505 177.455 176.870 0.134 0.000 1.007 109 L CA -1.450 53.459 54.840 0.115 0.000 0.818 109 L CB 2.228 44.314 42.059 0.045 0.000 1.284 109 L HN 0.565 9.001 8.230 0.096 -0.149 0.424 110 G N -0.608 108.278 108.800 0.144 0.000 2.203 110 G HA2 -0.399 3.646 3.960 0.142 0.000 0.231 110 G HA3 -0.399 3.778 3.960 0.160 -0.121 0.231 110 G C -0.656 174.318 174.900 0.123 0.000 1.058 110 G CA -0.024 45.163 45.100 0.145 0.000 0.781 110 G HN 0.064 8.451 8.290 0.162 0.000 0.496 111 L N 0.713 121.999 121.223 0.106 0.000 2.334 111 L HA 0.364 4.709 4.340 0.007 0.000 0.277 111 L C -1.537 175.355 176.870 0.038 0.000 1.075 111 L CA -2.808 52.057 54.840 0.043 0.000 0.804 111 L CB 0.429 42.508 42.059 0.033 0.000 1.174 111 L HN 0.197 8.403 8.230 0.133 0.104 0.438 112 P HA 0.049 4.514 4.420 0.074 0.000 0.273 112 P C -0.065 177.228 177.300 -0.013 0.000 1.250 112 P CA -0.518 62.562 63.100 -0.032 0.000 0.793 112 P CB 0.763 32.351 31.700 -0.188 0.000 1.011 113 W N -1.851 119.425 121.300 -0.039 0.000 2.480 113 W HA -0.065 4.563 4.660 -0.054 0.000 0.299 113 W C -0.255 176.216 176.519 -0.079 0.000 1.187 113 W CA 1.940 59.250 57.345 -0.059 0.000 1.347 113 W CB -0.862 28.558 29.460 -0.066 0.000 1.121 113 W HN -0.022 8.246 8.180 0.147 0.000 0.533 114 K N -1.025 118.641 120.400 -1.223 0.000 2.074 114 K HA -0.246 3.437 4.320 -1.062 0.000 0.209 114 K C -0.113 176.204 176.600 -0.471 0.000 1.048 114 K CA 1.687 57.316 56.287 -1.096 0.000 0.926 114 K CB -1.102 30.650 32.500 -1.247 0.000 0.713 114 K HN -0.397 6.611 8.250 -2.071 0.000 0.444 115 T N 3.296 117.623 114.554 -0.378 0.000 2.817 115 T HA -0.076 4.254 4.350 -0.243 -0.126 0.295 115 T C -0.332 174.274 174.700 -0.156 0.000 0.958 115 T CA 1.051 63.001 62.100 -0.250 0.000 1.157 115 T CB -0.115 68.596 68.868 -0.262 0.000 0.898 115 T HN -0.505 7.465 8.240 -0.433 0.010 0.536 116 T N 2.019 116.500 114.554 -0.121 0.000 2.841 116 T HA 0.400 4.717 4.350 -0.056 0.000 0.276 116 T C 0.812 175.484 174.700 -0.045 0.000 1.003 116 T CA -2.904 59.156 62.100 -0.068 0.000 0.995 116 T CB 3.264 72.100 68.868 -0.053 0.000 1.260 116 T HN 0.143 8.615 8.240 -0.133 -0.312 0.581 117 E N 0.636 120.823 120.200 -0.021 0.000 2.085 117 E HA -0.503 3.861 4.350 0.023 0.000 0.194 117 E C 2.279 178.879 176.600 0.001 0.000 0.994 117 E CA 4.291 60.692 56.400 0.002 0.000 0.801 117 E CB -0.716 28.984 29.700 0.001 0.000 0.743 117 E HN 0.553 8.900 8.360 -0.022 0.000 0.453 118 Q N -2.405 117.386 119.800 -0.016 0.000 2.079 118 Q HA -0.270 4.065 4.340 -0.009 0.000 0.200 118 Q C 2.343 178.327 176.000 -0.027 0.000 0.974 118 Q CA 2.963 58.755 55.803 -0.018 0.000 0.840 118 Q CB -0.285 28.439 28.738 -0.023 0.000 0.898 118 Q HN 0.256 8.513 8.270 -0.021 0.000 0.430 119 D N 0.226 120.596 120.400 -0.050 0.000 2.117 119 D HA -0.192 4.412 4.640 -0.059 0.000 0.198 119 D C 2.357 178.608 176.300 -0.082 0.000 0.982 119 D CA 2.671 56.628 54.000 -0.073 0.000 0.828 119 D CB -0.206 40.526 40.800 -0.113 0.000 0.967 119 D HN -0.775 7.488 8.370 -0.055 0.074 0.464 120 L N -0.244 120.930 121.223 -0.081 0.000 2.079 120 L HA -0.415 3.703 4.340 -0.369 0.000 0.210 120 L C 1.932 178.841 176.870 0.066 0.000 1.081 120 L CA 3.209 57.987 54.840 -0.102 0.000 0.752 120 L CB -0.356 41.769 42.059 0.111 0.000 0.896 120 L HN 0.489 8.578 8.230 -0.059 0.106 0.433 121 K N -0.900 119.551 120.400 0.085 0.000 2.057 121 K HA -0.400 4.005 4.320 0.142 0.000 0.207 121 K C 2.168 178.789 176.600 0.035 0.000 1.049 121 K CA 3.488 59.825 56.287 0.083 0.000 0.931 121 K CB -0.382 32.138 32.500 0.032 0.000 0.714 121 K HN -0.418 7.848 8.250 0.046 0.011 0.440 122 E N -1.932 118.265 120.200 -0.006 0.000 2.072 122 E HA -0.292 4.041 4.350 -0.028 0.000 0.190 122 E C 2.084 178.638 176.600 -0.076 0.000 0.982 122 E CA 2.820 59.200 56.400 -0.033 0.000 0.803 122 E CB -0.257 29.423 29.700 -0.033 0.000 0.755 122 E HN -0.635 7.634 8.360 -0.010 0.084 0.453 123 Y N 0.325 120.474 120.300 -0.252 0.000 2.089 123 Y HA -0.392 3.994 4.550 -0.273 0.000 0.282 123 Y C 2.148 177.722 175.900 -0.543 0.000 1.139 123 Y CA 3.608 61.477 58.100 -0.386 0.000 1.123 123 Y CB 0.376 38.522 38.460 -0.524 0.000 0.980 123 Y HN -0.214 8.054 8.280 -0.021 0.000 0.493 124 F N -2.491 117.358 119.950 -0.168 0.000 2.202 124 F HA -0.322 3.590 4.527 -1.024 0.000 0.301 124 F C 2.602 178.159 175.800 -0.405 0.000 1.082 124 F CA 2.871 60.587 58.000 -0.472 0.000 1.313 124 F CB -0.890 37.958 39.000 -0.253 0.000 1.024 124 F HN 0.690 8.730 8.300 -0.255 0.107 0.495 125 S N -1.220 114.451 115.700 -0.048 0.000 2.465 125 S HA -0.245 4.278 4.470 0.089 0.000 0.241 125 S C 1.879 176.456 174.600 -0.040 0.000 1.000 125 S CA 2.801 61.001 58.200 0.001 0.000 0.964 125 S CB -0.609 62.589 63.200 -0.004 0.000 0.763 125 S HN -0.249 7.935 8.310 -0.032 0.108 0.512 126 T N 0.445 114.880 114.554 -0.199 0.000 2.833 126 T HA -0.236 4.085 4.350 -0.048 0.000 0.269 126 T C 1.538 176.342 174.700 0.173 0.000 1.054 126 T CA 2.864 64.907 62.100 -0.095 0.000 1.135 126 T CB -0.041 68.691 68.868 -0.226 0.000 0.869 126 T HN -0.250 7.590 8.240 -0.363 0.182 0.466 127 F N -0.886 119.112 119.950 0.079 0.000 2.407 127 F HA -0.132 4.397 4.527 0.004 0.000 0.299 127 F C 0.140 175.952 175.800 0.020 0.000 1.097 127 F CA -0.830 57.192 58.000 0.037 0.000 1.422 127 F CB -0.207 38.796 39.000 0.005 0.000 1.067 127 F HN -0.305 7.702 8.300 -0.278 0.126 0.539 128 G N -3.153 105.788 108.800 0.235 0.000 2.556 128 G HA2 -0.084 3.946 3.960 0.116 0.000 0.114 128 G HA3 -0.084 3.969 3.960 0.155 0.000 0.114 128 G C -2.183 172.809 174.900 0.154 0.000 0.956 128 G CA 0.422 45.619 45.100 0.161 0.000 1.263 128 G HN -0.775 7.489 8.290 0.217 0.156 0.486 129 E N 1.508 121.836 120.200 0.214 0.000 2.294 129 E HA 0.312 4.731 4.350 0.115 0.000 0.272 129 E C -1.678 175.030 176.600 0.180 0.000 0.896 129 E CA -1.423 55.071 56.400 0.157 0.000 0.802 129 E CB 2.531 32.297 29.700 0.110 0.000 1.267 129 E HN -0.025 8.513 8.360 0.298 0.000 0.406 130 V N 6.782 126.751 119.914 0.092 0.000 2.479 130 V HA -0.214 3.828 4.120 -0.130 0.000 0.281 130 V C -0.650 175.424 176.094 -0.033 0.000 1.031 130 V CA 1.462 63.745 62.300 -0.028 0.000 1.038 130 V CB 0.092 31.893 31.823 -0.036 0.000 0.981 130 V HN 0.493 8.730 8.190 0.079 0.000 0.478 131 L N 7.874 129.052 121.223 -0.075 0.000 2.357 131 L HA 0.174 4.510 4.340 -0.007 0.000 0.211 131 L C -0.533 176.300 176.870 -0.061 0.000 1.075 131 L CA 0.520 55.339 54.840 -0.036 0.000 0.830 131 L CB 1.720 43.778 42.059 -0.001 0.000 0.996 131 L HN 0.685 8.724 8.230 -0.161 0.094 0.467 132 M N -2.149 117.380 119.600 -0.119 0.000 2.371 132 M HA 0.192 4.636 4.480 -0.060 0.000 0.287 132 M C -2.327 173.896 176.300 -0.128 0.000 1.149 132 M CA 0.015 55.258 55.300 -0.095 0.000 0.929 132 M CB 4.052 36.611 32.600 -0.069 0.000 1.683 132 M HN -0.344 7.827 8.290 -0.198 0.000 0.470 133 V N 2.640 122.516 119.914 -0.062 0.000 2.760 133 V HA 0.525 4.716 4.120 -0.068 -0.112 0.309 133 V C -2.234 173.866 176.094 0.010 0.000 1.077 133 V CA -1.706 60.575 62.300 -0.031 0.000 0.910 133 V CB 2.848 34.677 31.823 0.010 0.000 1.008 133 V HN 0.089 8.254 8.190 -0.041 0.000 0.424 134 Q N 7.358 127.184 119.800 0.044 0.000 2.426 134 Q HA 0.260 4.770 4.340 0.027 -0.154 0.278 134 Q C -2.440 173.596 176.000 0.059 0.000 1.007 134 Q CA -0.967 54.869 55.803 0.055 0.000 0.850 134 Q CB 4.753 33.538 28.738 0.077 0.000 1.427 134 Q HN 0.393 8.693 8.270 0.050 0.000 0.391 135 V N 4.211 124.133 119.914 0.014 0.000 2.482 135 V HA 0.135 4.225 4.120 -0.050 0.000 0.295 135 V C -1.495 174.539 176.094 -0.099 0.000 1.026 135 V CA -1.597 60.679 62.300 -0.041 0.000 0.856 135 V CB 1.759 33.560 31.823 -0.037 0.000 1.001 135 V HN 0.557 9.127 8.190 0.006 -0.376 0.424 136 K N 8.560 128.814 120.400 -0.243 0.000 2.298 136 K HA 0.050 4.275 4.320 -0.157 0.000 0.280 136 K C -0.941 175.502 176.600 -0.261 0.000 1.032 136 K CA -0.575 55.520 56.287 -0.320 0.000 0.958 136 K CB 1.007 33.067 32.500 -0.733 0.000 0.978 136 K HN 0.029 8.082 8.250 -0.329 0.000 0.472 137 K N 3.220 123.544 120.400 -0.125 0.000 2.426 137 K HA 0.113 4.486 4.320 -0.054 -0.085 0.251 137 K C -1.786 174.811 176.600 -0.005 0.000 0.941 137 K CA -1.393 54.864 56.287 -0.050 0.000 0.808 137 K CB 3.326 35.816 32.500 -0.016 0.000 1.265 137 K HN 0.018 8.213 8.250 -0.091 0.000 0.432 138 D N 1.952 122.371 120.400 0.032 0.000 2.354 138 D HA 0.107 4.777 4.640 0.051 0.000 0.247 138 D C 0.395 176.720 176.300 0.043 0.000 1.138 138 D CA -0.145 53.884 54.000 0.049 0.000 0.958 138 D CB 1.369 42.206 40.800 0.063 0.000 1.144 138 D HN -0.001 8.397 8.370 0.046 0.000 0.458 139 L N 0.522 121.768 121.223 0.038 0.000 2.731 139 L HA 0.137 4.496 4.340 0.031 0.000 0.240 139 L C 0.708 177.593 176.870 0.025 0.000 1.120 139 L CA 0.122 54.980 54.840 0.030 0.000 0.913 139 L CB 0.977 43.051 42.059 0.025 0.000 1.213 139 L HN 0.036 8.290 8.230 0.040 0.000 0.515 140 K N 0.699 121.113 120.400 0.023 0.000 2.166 140 K HA -0.139 4.186 4.320 0.009 0.000 0.201 140 K C 0.751 177.351 176.600 -0.000 0.000 1.052 140 K CA 2.503 58.796 56.287 0.010 0.000 0.969 140 K CB 0.512 33.017 32.500 0.007 0.000 0.761 140 K HN -0.317 8.233 8.250 0.029 -0.282 0.459 141 T N -6.422 108.135 114.554 0.004 0.000 2.955 141 T HA 0.030 4.358 4.350 -0.037 0.000 0.251 141 T C 0.573 175.326 174.700 0.089 0.000 1.002 141 T CA -0.129 61.959 62.100 -0.019 0.000 0.970 141 T CB 2.072 70.861 68.868 -0.133 0.000 1.091 141 T HN -0.474 7.777 8.240 0.020 0.000 0.495 142 G N 1.428 110.292 108.800 0.106 0.000 2.199 142 G HA2 -0.280 3.867 3.960 0.077 0.000 0.254 142 G HA3 -0.280 3.755 3.960 0.125 0.000 0.254 142 G C -0.752 174.252 174.900 0.174 0.000 0.982 142 G CA -0.023 45.153 45.100 0.127 0.000 0.632 142 G HN -0.163 8.170 8.290 0.072 0.000 0.529 143 H N 0.896 119.961 119.070 -0.008 0.000 2.610 143 H HA 0.078 4.643 4.556 0.014 0.000 0.336 143 H C -0.068 175.275 175.328 0.026 0.000 1.087 143 H CA -1.264 54.785 56.048 0.003 0.000 1.405 143 H CB 1.038 30.781 29.762 -0.032 0.000 1.460 143 H HN -0.633 7.740 8.280 0.299 0.086 0.538 144 S N 2.645 118.420 115.700 0.125 0.000 2.554 144 S HA -0.345 4.135 4.470 0.015 0.000 0.290 144 S C 0.861 175.505 174.600 0.073 0.000 1.309 144 S CA 1.068 59.307 58.200 0.066 0.000 1.047 144 S CB 0.370 63.610 63.200 0.067 0.000 0.828 144 S HN 0.508 8.880 8.310 0.104 0.000 0.509 145 K N 4.351 124.741 120.400 -0.016 0.000 2.439 145 K HA -0.045 4.353 4.320 0.130 0.000 0.197 145 K C 0.776 177.481 176.600 0.175 0.000 1.041 145 K CA 0.331 56.657 56.287 0.064 0.000 0.970 145 K CB 0.298 32.771 32.500 -0.045 0.000 0.773 145 K HN 0.189 8.261 8.250 -0.118 0.108 0.479 146 G N -1.869 106.985 108.800 0.091 0.000 2.157 146 G HA2 -0.275 3.944 3.960 0.119 0.000 0.239 146 G HA3 -0.275 3.802 3.960 0.196 0.000 0.239 146 G C -1.770 173.259 174.900 0.214 0.000 0.982 146 G CA 0.122 45.316 45.100 0.156 0.000 0.650 146 G HN -0.274 7.962 8.290 0.007 0.058 0.527 147 F N -3.496 116.475 119.950 0.036 0.000 2.645 147 F HA 1.106 5.783 4.527 -0.003 -0.152 0.310 147 F C -2.448 173.349 175.800 -0.004 0.000 1.102 147 F CA -2.681 55.317 58.000 -0.003 0.000 0.952 147 F CB 2.863 41.842 39.000 -0.035 0.000 1.326 147 F HN -0.875 7.257 8.300 -0.190 0.054 0.456 148 G N -2.109 106.708 108.800 0.029 0.000 2.706 148 G HA2 0.489 4.409 3.960 -0.067 0.000 0.307 148 G HA3 0.489 4.590 3.960 -0.007 -0.145 0.307 148 G C -3.163 171.677 174.900 -0.099 0.000 1.307 148 G CA -0.240 44.844 45.100 -0.028 0.000 0.790 148 G HN -0.246 8.124 8.290 0.133 0.000 0.503 149 F N -2.065 117.899 119.950 0.024 0.000 2.532 149 F HA 0.816 5.509 4.527 0.010 -0.159 0.321 149 F C -1.658 174.072 175.800 -0.116 0.000 1.089 149 F CA -0.816 57.177 58.000 -0.013 0.000 0.926 149 F CB 4.523 43.524 39.000 0.002 0.000 1.168 149 F HN -0.311 8.058 8.300 0.283 0.102 0.459 150 V N -0.765 119.114 119.914 -0.058 0.000 3.120 150 V HA 0.688 4.872 4.120 -0.248 -0.213 0.303 150 V C -2.440 173.454 176.094 -0.333 0.000 1.238 150 V CA -2.078 60.023 62.300 -0.332 0.000 1.008 150 V CB 4.742 36.065 31.823 -0.833 0.000 1.064 150 V HN 0.812 8.990 8.190 -0.020 0.000 0.434 151 R N 3.959 124.216 120.500 -0.404 0.000 2.604 151 R HA 0.310 4.535 4.340 -0.192 0.000 0.281 151 R C -2.192 173.892 176.300 -0.359 0.000 1.020 151 R CA -1.175 54.765 56.100 -0.267 0.000 0.899 151 R CB 4.017 34.272 30.300 -0.074 0.000 1.205 151 R HN 0.490 8.402 8.270 -0.434 0.097 0.450 152 F N 1.560 121.500 119.950 -0.015 0.000 2.411 152 F HA 0.437 5.075 4.527 0.003 -0.108 0.324 152 F C 1.252 177.075 175.800 0.038 0.000 1.086 152 F CA -0.632 57.376 58.000 0.014 0.000 1.028 152 F CB 1.943 40.966 39.000 0.038 0.000 1.284 152 F HN 0.624 9.019 8.300 0.158 0.000 0.501 153 T N -2.091 112.621 114.554 0.263 0.000 2.896 153 T HA -0.187 4.238 4.350 0.124 0.000 0.263 153 T C 0.285 175.080 174.700 0.159 0.000 1.050 153 T CA 1.697 63.893 62.100 0.161 0.000 1.140 153 T CB 0.454 69.397 68.868 0.125 0.000 0.877 153 T HN -0.037 8.402 8.240 0.331 0.000 0.457 154 E N 1.076 121.380 120.200 0.173 0.000 2.166 154 E HA 0.174 4.609 4.350 0.142 0.000 0.275 154 E C -0.465 176.229 176.600 0.158 0.000 0.941 154 E CA -1.525 54.959 56.400 0.139 0.000 0.784 154 E CB 1.611 31.361 29.700 0.082 0.000 1.115 154 E HN -0.495 7.989 8.360 0.206 0.000 0.399 155 Y N 6.737 127.072 120.300 0.058 0.000 2.274 155 Y HA -0.415 4.182 4.550 0.079 0.000 0.290 155 Y C 0.475 176.389 175.900 0.024 0.000 1.145 155 Y CA 4.191 62.323 58.100 0.053 0.000 1.203 155 Y CB 0.395 38.880 38.460 0.040 0.000 0.984 155 Y HN 0.657 9.103 8.280 0.278 0.000 0.533 156 E N -3.318 116.820 120.200 -0.102 0.000 2.153 156 E HA -0.391 3.756 4.350 -0.338 0.000 0.194 156 E C 2.051 178.509 176.600 -0.237 0.000 0.988 156 E CA 2.914 59.192 56.400 -0.203 0.000 0.811 156 E CB -1.209 28.454 29.700 -0.062 0.000 0.746 156 E HN 0.483 8.870 8.360 0.074 0.018 0.466 157 T N 3.041 117.474 114.554 -0.201 0.000 2.770 157 T HA -0.371 3.796 4.350 -0.304 0.000 0.263 157 T C 1.699 176.083 174.700 -0.526 0.000 1.039 157 T CA 4.563 66.456 62.100 -0.345 0.000 1.142 157 T CB -0.055 68.611 68.868 -0.338 0.000 0.868 157 T HN -0.758 7.295 8.240 -0.111 0.121 0.435 158 Q N 1.833 121.444 119.800 -0.314 0.000 2.119 158 Q HA -0.285 4.039 4.340 -0.027 0.000 0.201 158 Q C 2.379 178.308 176.000 -0.118 0.000 0.972 158 Q CA 3.102 58.885 55.803 -0.034 0.000 0.847 158 Q CB -0.492 28.417 28.738 0.286 0.000 0.903 158 Q HN -0.507 7.674 8.270 -0.148 0.000 0.433 159 V N 1.606 121.338 119.914 -0.303 0.000 2.307 159 V HA -0.476 3.517 4.120 -0.212 0.000 0.245 159 V C 1.787 177.768 176.094 -0.188 0.000 1.045 159 V CA 3.481 65.592 62.300 -0.315 0.000 1.024 159 V CB -0.503 30.959 31.823 -0.601 0.000 0.651 159 V HN 0.106 8.045 8.190 -0.417 0.000 0.449 160 K N -0.431 119.843 120.400 -0.210 0.000 2.209 160 K HA -0.276 3.967 4.320 -0.128 0.000 0.204 160 K C 2.367 178.903 176.600 -0.107 0.000 1.048 160 K CA 3.168 59.361 56.287 -0.157 0.000 0.940 160 K CB -0.239 32.154 32.500 -0.178 0.000 0.729 160 K HN -0.456 7.635 8.250 -0.265 0.000 0.451 161 V N -0.658 119.193 119.914 -0.104 0.000 2.307 161 V HA -0.369 3.837 4.120 0.144 0.000 0.245 161 V C 2.144 178.362 176.094 0.208 0.000 1.045 161 V CA 4.060 66.403 62.300 0.072 0.000 1.024 161 V CB -0.440 31.410 31.823 0.046 0.000 0.651 161 V HN -0.354 7.595 8.190 -0.182 0.132 0.449 162 M N -3.274 116.386 119.600 0.100 0.000 2.374 162 M HA -0.233 4.448 4.480 0.141 -0.116 0.264 162 M C 1.451 177.786 176.300 0.058 0.000 1.067 162 M CA 2.962 58.319 55.300 0.095 0.000 1.103 162 M CB -0.112 32.523 32.600 0.057 0.000 1.402 162 M HN -0.470 7.845 8.290 0.042 0.000 0.444 163 S N -1.098 114.612 115.700 0.015 0.000 2.345 163 S HA -0.190 4.271 4.470 -0.014 0.000 0.220 163 S C 0.740 175.325 174.600 -0.025 0.000 1.031 163 S CA 1.570 59.760 58.200 -0.017 0.000 0.996 163 S CB 0.737 63.908 63.200 -0.048 0.000 0.882 163 S HN -0.492 7.677 8.310 -0.000 0.140 0.445 164 Q N 0.832 120.605 119.800 -0.046 0.000 2.248 164 Q HA 0.206 4.491 4.340 -0.091 0.000 0.263 164 Q C -1.100 174.819 176.000 -0.135 0.000 1.007 164 Q CA -1.458 54.273 55.803 -0.121 0.000 0.877 164 Q CB 1.987 30.597 28.738 -0.214 0.000 1.315 164 Q HN -0.728 7.522 8.270 -0.034 0.000 0.454 165 R N -0.497 119.917 120.500 -0.144 0.000 2.531 165 R HA 0.005 4.487 4.340 0.237 0.000 0.260 165 R C 0.154 176.313 176.300 -0.235 0.000 1.144 165 R CA -0.152 55.958 56.100 0.017 0.000 1.171 165 R CB 2.002 32.347 30.300 0.075 0.000 1.199 165 R HN 0.107 8.298 8.270 -0.131 0.000 0.594 166 H N -2.384 116.863 119.070 0.295 0.000 3.029 166 H HA 0.298 5.026 4.556 0.286 0.000 0.358 166 H C -1.544 173.967 175.328 0.304 0.000 1.129 166 H CA -0.917 55.327 56.048 0.327 0.000 1.230 166 H CB 2.833 32.855 29.762 0.434 0.000 1.827 166 H HN -0.237 8.339 8.280 0.494 0.000 0.530 167 M N 3.470 123.251 119.600 0.302 0.000 2.055 167 M HA 0.381 5.013 4.480 -0.055 -0.184 0.347 167 M C -1.008 175.302 176.300 0.016 0.000 1.123 167 M CA -0.219 55.084 55.300 0.006 0.000 1.035 167 M CB 0.754 33.206 32.600 -0.247 0.000 1.484 167 M HN 0.447 8.927 8.290 0.317 0.000 0.428 168 I N 5.346 125.828 120.570 -0.148 0.000 2.312 168 I HA -0.008 3.957 4.170 -0.342 0.000 0.290 168 I C -0.410 175.556 176.117 -0.251 0.000 1.008 168 I CA -0.022 61.062 61.300 -0.359 0.000 1.226 168 I CB 0.658 38.266 38.000 -0.654 0.000 1.371 168 I HN 0.435 8.571 8.210 -0.123 0.000 0.468 169 D N 8.767 129.062 120.400 -0.174 0.000 2.837 169 D HA -0.324 4.245 4.640 -0.118 0.000 0.230 169 D C 0.173 176.374 176.300 -0.166 0.000 1.152 169 D CA 1.013 54.916 54.000 -0.162 0.000 0.736 169 D CB -2.274 38.397 40.800 -0.215 0.000 1.084 169 D HN 0.963 9.278 8.370 -0.093 0.000 0.429 170 G N -6.264 102.423 108.800 -0.188 0.000 2.179 170 G HA2 -0.484 3.302 3.960 -0.289 0.000 0.260 170 G HA3 -0.484 3.360 3.960 -0.192 0.000 0.260 170 G C -1.012 173.683 174.900 -0.341 0.000 0.977 170 G CA 0.064 45.014 45.100 -0.250 0.000 0.641 170 G HN 0.307 8.470 8.290 -0.167 0.026 0.533 171 R N 0.158 120.490 120.500 -0.281 0.000 2.486 171 R HA 0.261 4.461 4.340 -0.233 0.000 0.286 171 R C -1.426 174.748 176.300 -0.209 0.000 0.999 171 R CA -2.094 53.873 56.100 -0.221 0.000 0.993 171 R CB 1.978 32.219 30.300 -0.099 0.000 1.084 171 R HN -0.217 7.696 8.270 -0.236 0.216 0.487 172 W N 2.438 123.754 121.300 0.026 0.000 2.345 172 W HA 0.007 4.697 4.660 0.050 0.000 0.308 172 W C -0.806 175.743 176.519 0.050 0.000 1.273 172 W CA -0.895 56.475 57.345 0.042 0.000 1.243 172 W CB 1.099 30.583 29.460 0.040 0.000 1.260 172 W HN 0.187 8.419 8.180 0.086 0.000 0.509 173 C N 2.789 122.322 119.300 0.390 0.000 2.626 173 C HA 1.100 5.896 4.460 0.220 -0.204 0.310 173 C C -1.736 173.429 174.990 0.293 0.000 1.191 173 C CA -2.955 56.221 59.018 0.264 0.000 1.517 173 C CB 3.517 31.362 27.740 0.174 0.000 2.102 173 C HN 0.218 8.749 8.230 0.501 0.000 0.479 174 D N 0.434 120.964 120.400 0.217 0.000 2.738 174 D HA 0.386 5.181 4.640 0.257 0.000 0.237 174 D C -1.310 175.088 176.300 0.163 0.000 1.123 174 D CA -1.109 53.007 54.000 0.194 0.000 0.856 174 D CB 3.122 43.989 40.800 0.113 0.000 1.552 174 D HN 0.277 8.755 8.370 0.180 0.000 0.480 175 C N 1.249 120.653 119.300 0.174 0.000 2.303 175 C HA 0.687 5.363 4.460 0.092 -0.161 0.326 175 C C -0.598 174.439 174.990 0.079 0.000 1.285 175 C CA -1.705 57.388 59.018 0.125 0.000 1.675 175 C CB 0.846 28.686 27.740 0.167 0.000 2.289 175 C HN 0.710 9.068 8.230 0.213 0.000 0.512 176 K N 2.966 123.387 120.400 0.035 0.000 2.512 176 K HA 0.407 4.750 4.320 0.037 0.000 0.263 176 K C -1.817 174.789 176.600 0.011 0.000 0.966 176 K CA -1.265 55.035 56.287 0.022 0.000 0.851 176 K CB 4.292 36.794 32.500 0.004 0.000 1.395 176 K HN 0.775 9.032 8.250 0.011 0.000 0.440 177 L N 1.602 122.842 121.223 0.028 0.000 2.371 177 L HA 0.234 4.608 4.340 0.056 0.000 0.272 177 L C -1.318 175.572 176.870 0.034 0.000 1.124 177 L CA -2.130 52.738 54.840 0.045 0.000 0.816 177 L CB 0.303 42.399 42.059 0.062 0.000 1.129 177 L HN 0.256 8.504 8.230 0.031 0.000 0.448 178 P HA 0.050 4.493 4.420 0.038 0.000 0.271 178 P C -1.716 175.623 177.300 0.066 0.000 1.226 178 P CA -0.135 63.015 63.100 0.082 0.000 0.765 178 P CB 0.320 32.145 31.700 0.209 0.000 0.835 179 N N 2.973 121.696 118.700 0.039 0.000 2.563 179 N HA 0.121 4.882 4.740 0.035 0.000 0.288 179 N C 1.247 176.776 175.510 0.031 0.000 1.246 179 N CA -1.342 51.726 53.050 0.030 0.000 0.946 179 N CB 1.963 40.458 38.487 0.013 0.000 1.213 179 N HN -0.185 8.209 8.380 0.023 0.000 0.578 180 S N 0.136 115.851 115.700 0.024 0.000 2.374 180 S HA -0.293 4.193 4.470 0.027 0.000 0.227 180 S C 0.572 175.183 174.600 0.018 0.000 1.037 180 S CA 2.594 60.807 58.200 0.022 0.000 1.024 180 S CB 0.238 63.447 63.200 0.015 0.000 0.861 180 S HN 0.280 8.603 8.310 0.021 0.000 0.456 181 K N -0.777 119.627 120.400 0.008 0.000 2.032 181 K HA -0.286 4.034 4.320 -0.000 0.000 0.218 181 K C 0.351 176.952 176.600 0.002 0.000 1.054 181 K CA 1.793 58.079 56.287 -0.001 0.000 0.941 181 K CB -0.070 32.421 32.500 -0.015 0.000 0.720 181 K HN -0.309 7.935 8.250 0.006 0.010 0.449 182 Q N -1.166 118.638 119.800 0.006 0.000 2.398 182 Q HA 0.108 4.458 4.340 0.017 0.000 0.251 182 Q C -1.350 174.693 176.000 0.073 0.000 0.999 182 Q CA -0.014 55.803 55.803 0.023 0.000 0.874 182 Q CB 0.596 29.325 28.738 -0.014 0.000 1.215 182 Q HN -0.367 7.905 8.270 0.003 0.000 0.470 183 S N 4.966 120.707 115.700 0.068 0.000 2.406 183 S HA 0.141 4.660 4.470 0.081 0.000 0.224 183 S C -0.482 174.158 174.600 0.066 0.000 1.426 183 S CA -1.098 57.142 58.200 0.067 0.000 1.179 183 S CB -0.018 63.206 63.200 0.040 0.000 1.042 183 S HN 0.315 8.657 8.310 0.054 0.000 0.479 184 Q N 4.308 124.162 119.800 0.091 0.000 2.269 184 Q HA -0.068 4.329 4.340 0.096 0.000 0.300 184 Q C -0.682 175.324 176.000 0.009 0.000 1.070 184 Q CA 0.413 56.253 55.803 0.063 0.000 0.957 184 Q CB 0.154 28.904 28.738 0.019 0.000 1.131 184 Q HN -0.057 8.295 8.270 0.136 0.000 0.377 185 D N 3.212 123.621 120.400 0.016 0.000 2.358 185 D HA 0.066 4.706 4.640 -0.000 0.000 0.244 185 D C -0.627 175.662 176.300 -0.017 0.000 1.163 185 D CA 0.300 54.301 54.000 0.002 0.000 0.945 185 D CB 0.739 41.546 40.800 0.012 0.000 1.152 185 D HN 0.212 8.604 8.370 0.036 0.000 0.451 186 S N 0.176 115.864 115.700 -0.020 0.000 2.615 186 S HA 0.015 4.468 4.470 -0.028 0.000 0.269 186 S C -0.044 174.545 174.600 -0.019 0.000 1.161 186 S CA -0.745 57.438 58.200 -0.028 0.000 0.817 186 S CB 1.462 64.635 63.200 -0.045 0.000 1.131 186 S HN -0.033 8.269 8.310 -0.013 0.000 0.467 187 G N 1.216 110.004 108.800 -0.020 0.000 2.713 187 G HA2 -0.257 3.695 3.960 -0.014 0.000 0.368 187 G HA3 -0.257 3.694 3.960 -0.015 0.000 0.368 187 G C -1.708 173.187 174.900 -0.010 0.000 1.095 187 G CA 0.791 45.883 45.100 -0.015 0.000 0.935 187 G HN 0.137 8.412 8.290 -0.025 0.000 0.696 188 P HA 0.042 4.459 4.420 -0.004 0.000 0.268 188 P C -1.687 175.611 177.300 -0.002 0.000 1.282 188 P CA 0.184 63.281 63.100 -0.005 0.000 0.880 188 P CB -0.602 31.095 31.700 -0.004 0.000 0.971 189 S N 4.691 120.391 115.700 -0.001 0.000 2.596 189 S HA 0.177 4.649 4.470 0.003 0.000 0.318 189 S C -0.371 174.231 174.600 0.004 0.000 1.097 189 S CA -0.872 57.329 58.200 0.002 0.000 1.080 189 S CB 1.344 64.546 63.200 0.003 0.000 0.991 189 S HN -0.159 8.150 8.310 -0.001 0.000 0.471 190 S N 5.661 121.364 115.700 0.005 0.000 2.465 190 S HA -0.026 4.446 4.470 0.004 0.000 0.307 190 S C -0.019 174.585 174.600 0.006 0.000 1.187 190 S CA 0.681 58.884 58.200 0.005 0.000 1.141 190 S CB -0.115 63.089 63.200 0.006 0.000 1.108 190 S HN 0.573 8.886 8.310 0.005 0.000 0.525 191 G N 0.000 108.803 108.800 0.005 0.000 5.446 191 G HA2 0.000 nan 3.960 nan 0.000 0.244 191 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 191 G CA 0.000 45.104 45.100 0.006 0.000 0.502 191 G HN 0.000 8.293 8.290 0.004 0.000 0.925