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 2dhg_1_A DATA FIRST_RESID 87 DATA SEQUENCE GSSGSSGPEY SLFVGDLTPD VDDGMLYEFF VKVYPSCRGG KVVLDQTGVS DATA SEQUENCE KGYGFVKFTD ELEQKRALTE CQGAVGLGSK PVRLSVAIPK ASRVKPVESG DATA SEQUENCE PSSG 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 87 G HA2 0.000 nan 3.960 nan 0.000 0.244 87 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 87 G C 0.000 174.908 174.900 0.014 0.000 0.946 87 G CA 0.000 45.107 45.100 0.012 0.000 0.502 88 S N 4.042 119.753 115.700 0.018 0.000 2.815 88 S HA 0.098 4.576 4.470 0.013 0.000 0.254 88 S C -0.512 174.099 174.600 0.018 0.000 1.197 88 S CA -0.758 57.453 58.200 0.018 0.000 1.216 88 S CB -1.016 62.198 63.200 0.023 0.000 0.871 88 S HN -0.070 8.253 8.310 0.022 0.000 0.473 89 S N 1.887 117.596 115.700 0.016 0.000 2.546 89 S HA -0.096 4.386 4.470 0.019 0.000 0.290 89 S C 0.352 174.958 174.600 0.009 0.000 1.262 89 S CA 1.248 59.457 58.200 0.015 0.000 1.083 89 S CB 0.125 63.332 63.200 0.012 0.000 0.859 89 S HN -0.651 7.558 8.310 0.014 0.109 0.495 90 G N 4.214 113.019 108.800 0.008 0.000 2.761 90 G HA2 -0.133 3.828 3.960 0.001 0.000 0.230 90 G HA3 -0.133 3.827 3.960 0.000 0.000 0.230 90 G C -1.471 173.427 174.900 -0.004 0.000 1.659 90 G CA -0.438 44.663 45.100 0.002 0.000 0.998 90 G HN 0.101 8.398 8.290 0.012 0.000 0.506 91 S N 1.015 116.714 115.700 -0.002 0.000 2.653 91 S HA 0.150 4.608 4.470 -0.020 0.000 0.268 91 S C -0.674 173.920 174.600 -0.009 0.000 1.153 91 S CA 0.138 58.330 58.200 -0.013 0.000 1.036 91 S CB 1.727 64.914 63.200 -0.022 0.000 1.103 91 S HN -0.340 7.973 8.310 0.004 0.000 0.466 92 S N 5.850 121.542 115.700 -0.014 0.000 3.483 92 S HA 0.044 4.514 4.470 0.000 0.000 0.274 92 S C 0.706 175.297 174.600 -0.015 0.000 1.289 92 S CA -0.261 57.934 58.200 -0.008 0.000 0.938 92 S CB -0.753 62.443 63.200 -0.008 0.000 1.453 92 S HN 0.438 8.737 8.310 -0.018 0.000 0.494 93 G N 6.659 115.452 108.800 -0.011 0.000 2.643 93 G HA2 -0.211 3.753 3.960 0.006 0.000 0.280 93 G HA3 -0.211 3.742 3.960 -0.012 0.000 0.280 93 G C -1.664 173.194 174.900 -0.070 0.000 1.120 93 G CA -0.736 44.354 45.100 -0.018 0.000 1.165 93 G HN -0.455 7.807 8.290 0.001 0.028 0.540 94 P HA 0.126 4.433 4.420 -0.188 0.000 0.288 94 P C -1.312 175.755 177.300 -0.389 0.000 1.291 94 P CA -0.250 62.695 63.100 -0.259 0.000 0.766 94 P CB 0.929 32.430 31.700 -0.331 0.000 1.242 95 E N -1.106 118.796 120.200 -0.497 0.000 2.266 95 E HA 0.125 4.287 4.350 -0.312 0.000 0.268 95 E C -1.231 175.040 176.600 -0.549 0.000 0.879 95 E CA -0.892 55.265 56.400 -0.405 0.000 0.762 95 E CB 1.878 31.469 29.700 -0.183 0.000 1.199 95 E HN -0.090 8.000 8.360 -0.451 0.000 0.422 96 Y N 2.862 123.204 120.300 0.070 0.000 2.749 96 Y HA 0.239 4.831 4.550 0.071 0.000 0.343 96 Y C -1.228 174.780 175.900 0.180 0.000 1.015 96 Y CA -0.520 57.641 58.100 0.101 0.000 1.270 96 Y CB 0.137 38.653 38.460 0.093 0.000 1.097 96 Y HN 0.430 8.728 8.280 0.030 0.000 0.571 97 S N 1.147 116.984 115.700 0.228 0.000 2.687 97 S HA 0.506 5.222 4.470 0.209 -0.120 0.283 97 S C -1.373 173.389 174.600 0.270 0.000 1.170 97 S CA -0.667 57.658 58.200 0.209 0.000 1.008 97 S CB 2.192 65.457 63.200 0.108 0.000 1.026 97 S HN -0.217 8.302 8.310 0.151 -0.118 0.541 98 L N -0.355 121.042 121.223 0.290 0.000 2.381 98 L HA 0.491 5.137 4.340 0.299 -0.127 0.268 98 L C -1.423 175.697 176.870 0.418 0.000 0.997 98 L CA -1.586 53.441 54.840 0.312 0.000 0.818 98 L CB 4.196 46.419 42.059 0.274 0.000 1.310 98 L HN 0.090 8.456 8.230 0.227 0.000 0.416 99 F N 5.542 125.657 119.950 0.275 0.000 2.404 99 F HA 0.386 5.281 4.527 0.419 -0.117 0.358 99 F C -1.824 174.042 175.800 0.111 0.000 1.120 99 F CA -2.717 55.450 58.000 0.279 0.000 1.144 99 F CB 1.071 40.251 39.000 0.301 0.000 1.133 99 F HN 0.192 8.660 8.300 0.459 0.108 0.495 100 V N 2.596 122.290 119.914 -0.367 0.000 2.630 100 V HA 0.867 4.992 4.120 -0.390 -0.240 0.305 100 V C -1.305 174.418 176.094 -0.618 0.000 1.046 100 V CA -2.805 59.243 62.300 -0.419 0.000 0.934 100 V CB 3.545 35.327 31.823 -0.069 0.000 1.003 100 V HN 0.232 8.211 8.190 -0.180 0.103 0.451 101 G N 0.133 108.660 108.800 -0.456 0.000 2.949 101 G HA2 0.449 4.426 3.960 -0.099 0.000 0.285 101 G HA3 0.449 4.219 3.960 -0.317 0.000 0.285 101 G C -1.616 173.212 174.900 -0.119 0.000 1.395 101 G CA -1.042 43.904 45.100 -0.257 0.000 0.901 101 G HN -0.446 7.718 8.290 -0.358 -0.090 0.519 102 D N -2.798 117.576 120.400 -0.043 0.000 2.697 102 D HA -0.387 4.248 4.640 -0.009 0.000 0.238 102 D C -1.824 174.440 176.300 -0.060 0.000 1.152 102 D CA 1.353 55.330 54.000 -0.037 0.000 0.666 102 D CB -1.432 39.338 40.800 -0.050 0.000 1.037 102 D HN -0.181 8.192 8.370 0.005 0.000 0.423 103 L N -0.577 120.614 121.223 -0.053 0.000 2.270 103 L HA 0.187 4.465 4.340 -0.104 0.000 0.286 103 L C 0.462 177.293 176.870 -0.065 0.000 1.059 103 L CA -1.023 53.769 54.840 -0.080 0.000 0.839 103 L CB -0.003 42.000 42.059 -0.094 0.000 1.221 103 L HN -0.044 7.994 8.230 -0.021 0.179 0.431 104 T N 1.865 116.378 114.554 -0.067 0.000 2.934 104 T HA 0.025 4.352 4.350 -0.038 0.000 0.321 104 T C -0.077 174.594 174.700 -0.048 0.000 1.080 104 T CA -1.156 60.913 62.100 -0.051 0.000 1.132 104 T CB -0.233 68.603 68.868 -0.053 0.000 1.039 104 T HN 0.142 8.333 8.240 -0.082 0.000 0.543 105 P HA 0.014 4.411 4.420 -0.038 0.000 0.239 105 P C -0.940 176.342 177.300 -0.030 0.000 1.184 105 P CA 1.335 64.416 63.100 -0.032 0.000 0.760 105 P CB -0.012 31.675 31.700 -0.022 0.000 0.884 106 D N -3.246 117.133 120.400 -0.034 0.000 2.366 106 D HA -0.010 4.616 4.640 -0.023 0.000 0.205 106 D C -0.090 176.190 176.300 -0.033 0.000 1.022 106 D CA 0.749 54.731 54.000 -0.029 0.000 0.868 106 D CB 0.518 41.301 40.800 -0.028 0.000 0.953 106 D HN -0.177 8.057 8.370 -0.039 0.113 0.514 107 V N 0.382 120.268 119.914 -0.046 0.000 2.644 107 V HA -0.092 4.005 4.120 -0.039 0.000 0.295 107 V C -1.012 175.061 176.094 -0.036 0.000 1.053 107 V CA -0.675 61.596 62.300 -0.049 0.000 0.987 107 V CB 0.884 32.657 31.823 -0.084 0.000 1.006 107 V HN -0.569 7.441 8.190 -0.052 0.149 0.472 108 D N 1.799 122.190 120.400 -0.016 0.000 2.687 108 D HA 0.165 4.795 4.640 -0.016 0.000 0.264 108 D C 0.229 176.543 176.300 0.023 0.000 1.091 108 D CA -1.208 52.790 54.000 -0.003 0.000 1.123 108 D CB 3.973 44.775 40.800 0.004 0.000 1.407 108 D HN -0.116 8.248 8.370 -0.009 0.000 0.591 109 D N 0.916 121.334 120.400 0.030 0.000 2.092 109 D HA -0.285 4.397 4.640 0.070 0.000 0.193 109 D C 1.983 178.349 176.300 0.110 0.000 0.994 109 D CA 3.547 57.584 54.000 0.061 0.000 0.828 109 D CB -0.420 40.402 40.800 0.037 0.000 0.963 109 D HN 0.352 8.732 8.370 0.016 0.000 0.450 110 G N -1.235 107.620 108.800 0.092 0.000 2.596 110 G HA2 -0.328 3.726 3.960 0.157 0.000 0.223 110 G HA3 -0.328 3.688 3.960 0.093 0.000 0.223 110 G C 1.648 176.644 174.900 0.160 0.000 1.120 110 G CA 2.200 47.376 45.100 0.127 0.000 0.752 110 G HN 0.430 8.756 8.290 0.060 0.000 0.596 111 M N 1.149 120.821 119.600 0.119 0.000 2.171 111 M HA -0.205 4.346 4.480 0.120 0.000 0.260 111 M C 1.910 178.320 176.300 0.185 0.000 1.087 111 M CA 3.076 58.447 55.300 0.118 0.000 1.154 111 M CB 0.333 32.964 32.600 0.052 0.000 1.331 111 M HN -0.755 7.463 8.290 0.087 0.124 0.431 112 L N -0.066 121.258 121.223 0.167 0.000 2.085 112 L HA -0.479 4.002 4.340 0.235 0.000 0.218 112 L C 1.817 178.951 176.870 0.441 0.000 1.080 112 L CA 3.380 58.380 54.840 0.267 0.000 0.776 112 L CB -0.785 41.396 42.059 0.203 0.000 0.891 112 L HN -0.401 7.893 8.230 0.106 0.000 0.437 113 Y N -1.232 119.193 120.300 0.208 0.000 2.070 113 Y HA -0.443 4.215 4.550 0.179 0.000 0.279 113 Y C 1.556 177.595 175.900 0.231 0.000 1.134 113 Y CA 1.989 60.200 58.100 0.185 0.000 1.113 113 Y CB -0.390 38.126 38.460 0.093 0.000 0.981 113 Y HN -0.017 8.473 8.280 0.366 0.009 0.487 114 E N -0.966 119.184 120.200 -0.083 0.000 2.033 114 E HA -0.544 3.519 4.350 -0.479 0.000 0.199 114 E C 2.296 178.876 176.600 -0.033 0.000 1.011 114 E CA 2.836 59.121 56.400 -0.192 0.000 0.815 114 E CB -0.279 29.397 29.700 -0.040 0.000 0.755 114 E HN -0.777 7.668 8.360 0.141 0.000 0.451 115 F N -1.070 118.847 119.950 -0.055 0.000 2.176 115 F HA -0.404 4.051 4.527 -0.120 0.000 0.301 115 F C 1.400 177.107 175.800 -0.155 0.000 1.071 115 F CA 3.286 61.218 58.000 -0.114 0.000 1.289 115 F CB 0.131 39.048 39.000 -0.139 0.000 1.028 115 F HN 0.242 8.591 8.300 0.255 0.105 0.494 116 F N -2.583 117.435 119.950 0.113 0.000 2.287 116 F HA -0.153 4.465 4.527 0.152 0.000 0.276 116 F C 1.999 177.846 175.800 0.077 0.000 1.047 116 F CA 2.724 60.823 58.000 0.165 0.000 1.194 116 F CB 0.554 39.745 39.000 0.318 0.000 1.118 116 F HN -0.659 7.709 8.300 0.358 0.147 0.556 117 V N 2.067 122.082 119.914 0.167 0.000 2.418 117 V HA -0.508 3.921 4.120 0.173 -0.205 0.258 117 V C 1.707 177.780 176.094 -0.034 0.000 1.088 117 V CA 3.540 65.833 62.300 -0.012 0.000 1.091 117 V CB -0.299 31.218 31.823 -0.511 0.000 0.669 117 V HN 0.344 8.615 8.190 0.135 0.000 0.461 118 K N -1.188 119.149 120.400 -0.104 0.000 2.001 118 K HA -0.240 4.009 4.320 -0.119 0.000 0.208 118 K C 1.749 178.245 176.600 -0.172 0.000 1.048 118 K CA 3.165 59.367 56.287 -0.142 0.000 0.932 118 K CB -0.100 32.289 32.500 -0.185 0.000 0.715 118 K HN -0.189 7.947 8.250 -0.115 0.045 0.437 119 V N -0.946 118.822 119.914 -0.243 0.000 2.548 119 V HA -0.238 3.624 4.120 -0.431 0.000 0.249 119 V C -0.687 175.042 176.094 -0.608 0.000 1.055 119 V CA 1.601 63.627 62.300 -0.458 0.000 1.065 119 V CB 1.167 32.649 31.823 -0.568 0.000 0.681 119 V HN -0.536 7.450 8.190 -0.227 0.068 0.462 120 Y N -2.822 117.523 120.300 0.075 0.000 2.322 120 Y HA 0.395 4.979 4.550 0.057 0.000 0.324 120 Y C -2.109 173.879 175.900 0.146 0.000 1.027 120 Y CA -3.056 55.114 58.100 0.117 0.000 1.179 120 Y CB 1.484 40.048 38.460 0.173 0.000 1.136 120 Y HN -0.012 8.230 8.280 0.150 0.128 0.449 121 P HA 0.029 4.630 4.420 0.131 -0.102 0.239 121 P C -0.797 176.629 177.300 0.210 0.000 1.184 121 P CA 0.500 63.698 63.100 0.162 0.000 0.760 121 P CB 0.078 31.838 31.700 0.100 0.000 0.884 122 S N -2.036 113.838 115.700 0.289 0.000 2.622 122 S HA 0.020 4.622 4.470 0.220 0.000 0.236 122 S C -0.815 174.040 174.600 0.425 0.000 0.956 122 S CA -0.239 58.136 58.200 0.291 0.000 0.971 122 S CB -0.409 62.928 63.200 0.229 0.000 0.782 122 S HN -0.285 8.130 8.310 0.351 0.105 0.468 123 C N 1.948 121.491 119.300 0.405 0.000 2.514 123 C HA -0.032 4.599 4.460 0.081 -0.122 0.392 123 C C -0.249 174.842 174.990 0.169 0.000 1.294 123 C CA 0.197 59.359 59.018 0.241 0.000 1.957 123 C CB 1.377 29.277 27.740 0.267 0.000 2.541 123 C HN -0.717 7.629 8.230 0.356 0.097 0.569 124 R N 6.074 126.556 120.500 -0.030 0.000 2.128 124 R HA 0.060 4.425 4.340 0.041 0.000 0.211 124 R C 0.137 176.374 176.300 -0.105 0.000 1.067 124 R CA -0.116 55.969 56.100 -0.024 0.000 1.010 124 R CB 1.366 31.628 30.300 -0.063 0.000 0.922 124 R HN 0.554 8.535 8.270 -0.273 0.125 0.457 125 G N -3.832 104.892 108.800 -0.127 0.000 2.384 125 G HA2 -0.006 3.724 3.960 -0.382 0.000 0.300 125 G HA3 -0.006 3.777 3.960 -0.295 0.000 0.300 125 G C -2.888 171.969 174.900 -0.071 0.000 1.582 125 G CA -0.375 44.602 45.100 -0.205 0.000 0.875 125 G HN -0.914 7.262 8.290 -0.190 0.000 0.628 126 G N -1.630 107.201 108.800 0.052 0.000 2.371 126 G HA2 0.552 4.527 3.960 0.025 0.000 0.326 126 G HA3 0.552 4.705 3.960 0.201 -0.072 0.326 126 G C -1.578 173.354 174.900 0.053 0.000 1.127 126 G CA -1.119 44.036 45.100 0.091 0.000 0.885 126 G HN 0.172 8.496 8.290 0.057 0.000 0.477 127 K N 3.439 123.878 120.400 0.066 0.000 2.471 127 K HA 0.363 4.710 4.320 0.044 0.000 0.252 127 K C -1.944 174.694 176.600 0.063 0.000 0.938 127 K CA -1.470 54.860 56.287 0.071 0.000 0.796 127 K CB 3.611 36.175 32.500 0.107 0.000 1.161 127 K HN 0.205 8.500 8.250 0.077 0.000 0.425 128 V N 5.318 125.240 119.914 0.014 0.000 2.448 128 V HA 0.169 4.230 4.120 -0.098 0.000 0.295 128 V C -1.172 174.867 176.094 -0.093 0.000 1.025 128 V CA -2.960 59.303 62.300 -0.060 0.000 0.859 128 V CB 2.574 34.359 31.823 -0.062 0.000 0.988 128 V HN 0.206 8.406 8.190 0.016 0.000 0.431 129 V N 4.896 124.680 119.914 -0.216 0.000 2.715 129 V HA 0.178 4.246 4.120 -0.088 0.000 0.299 129 V C -1.593 174.365 176.094 -0.226 0.000 1.054 129 V CA 0.148 62.304 62.300 -0.239 0.000 1.077 129 V CB 0.922 32.441 31.823 -0.505 0.000 0.972 129 V HN -0.112 7.880 8.190 -0.330 0.000 0.484 130 L N 2.412 123.563 121.223 -0.120 0.000 2.327 130 L HA 0.447 4.878 4.340 -0.102 -0.152 0.258 130 L C -0.844 176.001 176.870 -0.043 0.000 1.024 130 L CA -1.987 52.804 54.840 -0.081 0.000 0.825 130 L CB 3.880 45.910 42.059 -0.048 0.000 1.386 130 L HN -0.369 7.815 8.230 -0.076 0.000 0.417 131 D N -1.219 119.166 120.400 -0.025 0.000 2.466 131 D HA 0.101 4.747 4.640 0.010 0.000 0.262 131 D C 1.164 177.465 176.300 0.002 0.000 1.177 131 D CA -1.119 52.881 54.000 -0.000 0.000 1.035 131 D CB 2.778 43.582 40.800 0.007 0.000 1.105 131 D HN -0.341 8.084 8.370 -0.030 -0.073 0.551 132 Q N 0.909 120.715 119.800 0.009 0.000 2.156 132 Q HA -0.299 4.046 4.340 0.007 0.000 0.211 132 Q C 0.927 176.929 176.000 0.003 0.000 0.995 132 Q CA 2.985 58.792 55.803 0.007 0.000 0.877 132 Q CB -0.063 28.680 28.738 0.010 0.000 0.920 132 Q HN 0.487 8.765 8.270 0.014 0.000 0.416 133 T N -5.965 108.591 114.554 0.002 0.000 2.951 133 T HA -0.116 4.234 4.350 0.000 0.000 0.268 133 T C 1.097 175.794 174.700 -0.004 0.000 1.073 133 T CA 0.366 62.465 62.100 -0.001 0.000 1.134 133 T CB 1.093 69.961 68.868 -0.000 0.000 0.884 133 T HN -0.328 7.902 8.240 0.003 0.013 0.479 134 G N 2.446 111.242 108.800 -0.008 0.000 2.135 134 G HA2 -0.263 3.726 3.960 -0.015 0.000 0.183 134 G HA3 -0.263 3.691 3.960 -0.010 0.000 0.183 134 G C -1.351 173.537 174.900 -0.019 0.000 1.004 134 G CA -0.351 44.741 45.100 -0.013 0.000 0.677 134 G HN 0.040 8.166 8.290 -0.007 0.159 0.512 135 V N -3.887 116.015 119.914 -0.020 0.000 2.439 135 V HA 0.351 4.456 4.120 -0.025 0.000 0.282 135 V C -0.189 175.880 176.094 -0.042 0.000 1.039 135 V CA -2.459 59.826 62.300 -0.025 0.000 0.913 135 V CB 1.604 33.417 31.823 -0.016 0.000 0.983 135 V HN -0.914 7.267 8.190 -0.015 0.000 0.460 136 S N 6.563 122.231 115.700 -0.053 0.000 2.811 136 S HA -0.299 4.313 4.470 -0.115 -0.211 0.325 136 S C 0.744 175.296 174.600 -0.080 0.000 1.224 136 S CA 1.370 59.519 58.200 -0.086 0.000 1.125 136 S CB -0.214 62.939 63.200 -0.078 0.000 0.867 136 S HN 0.466 8.749 8.310 -0.044 0.000 0.512 137 K N 6.566 126.891 120.400 -0.125 0.000 2.211 137 K HA -0.170 4.148 4.320 -0.004 0.000 0.204 137 K C 0.840 177.451 176.600 0.018 0.000 1.047 137 K CA 1.202 57.457 56.287 -0.053 0.000 0.935 137 K CB 0.095 32.549 32.500 -0.076 0.000 0.728 137 K HN -0.060 8.076 8.250 -0.190 0.000 0.452 138 G N -3.449 105.326 108.800 -0.043 0.000 2.155 138 G HA2 -0.153 3.972 3.960 -0.012 0.000 0.130 138 G HA3 -0.153 3.860 3.960 0.087 0.000 0.130 138 G C -1.818 173.144 174.900 0.103 0.000 1.027 138 G CA -0.532 44.589 45.100 0.035 0.000 0.705 138 G HN -0.306 7.860 8.290 -0.157 0.030 0.496 139 Y N -4.137 116.123 120.300 -0.066 0.000 2.713 139 Y HA 0.723 5.212 4.550 -0.186 -0.051 0.335 139 Y C -2.611 173.160 175.900 -0.215 0.000 1.222 139 Y CA -2.340 55.679 58.100 -0.135 0.000 1.061 139 Y CB 1.433 39.881 38.460 -0.019 0.000 1.314 139 Y HN -0.708 7.387 8.280 -0.308 0.000 0.453 140 G N -2.360 106.271 108.800 -0.281 0.000 2.570 140 G HA2 0.637 4.251 3.960 -0.575 0.000 0.310 140 G HA3 0.637 4.551 3.960 -0.257 -0.109 0.310 140 G C -3.168 171.201 174.900 -0.885 0.000 1.266 140 G CA 0.201 44.991 45.100 -0.516 0.000 0.825 140 G HN 0.493 8.549 8.290 -0.194 0.118 0.483 141 F N -4.174 115.884 119.950 0.179 0.000 2.641 141 F HA 0.963 5.811 4.527 0.199 -0.201 0.308 141 F C -1.361 174.456 175.800 0.027 0.000 1.105 141 F CA -0.950 57.143 58.000 0.155 0.000 0.964 141 F CB 4.753 43.854 39.000 0.168 0.000 1.294 141 F HN 0.646 8.892 8.300 0.090 0.107 0.442 142 V N -6.056 113.925 119.914 0.111 0.000 3.158 142 V HA 0.831 4.993 4.120 -0.114 -0.110 0.315 142 V C -1.300 174.644 176.094 -0.251 0.000 1.148 142 V CA -2.954 59.238 62.300 -0.180 0.000 1.042 142 V CB 3.212 34.694 31.823 -0.568 0.000 1.101 142 V HN 0.594 8.892 8.190 0.181 0.000 0.448 143 K N -1.518 118.587 120.400 -0.492 0.000 2.395 143 K HA 0.414 4.644 4.320 -0.150 0.000 0.247 143 K C -1.025 175.144 176.600 -0.719 0.000 0.973 143 K CA -1.152 54.914 56.287 -0.368 0.000 0.828 143 K CB 3.949 36.349 32.500 -0.166 0.000 1.272 143 K HN -0.190 7.725 8.250 -0.559 0.000 0.439 144 F N -2.248 117.730 119.950 0.046 0.000 2.692 144 F HA 0.649 5.410 4.527 0.070 -0.192 0.320 144 F C 0.392 176.261 175.800 0.116 0.000 1.123 144 F CA -0.880 57.162 58.000 0.069 0.000 0.961 144 F CB 4.717 43.736 39.000 0.031 0.000 1.383 144 F HN -0.306 8.083 8.300 0.148 0.000 0.483 145 T N -2.504 112.248 114.554 0.331 0.000 3.000 145 T HA 0.133 4.614 4.350 0.220 0.000 0.248 145 T C -0.265 174.578 174.700 0.238 0.000 1.034 145 T CA 0.153 62.395 62.100 0.237 0.000 1.060 145 T CB 1.393 70.360 68.868 0.166 0.000 0.983 145 T HN 0.641 9.006 8.240 0.375 0.099 0.482 146 D N 1.471 121.975 120.400 0.173 0.000 2.308 146 D HA 0.143 4.812 4.640 0.049 0.000 0.242 146 D C -0.143 176.050 176.300 -0.178 0.000 1.059 146 D CA -0.998 53.018 54.000 0.026 0.000 0.830 146 D CB 2.247 43.050 40.800 0.005 0.000 1.161 146 D HN -0.680 7.813 8.370 0.205 0.000 0.494 147 E N 6.775 126.690 120.200 -0.475 0.000 2.106 147 E HA -0.243 3.492 4.350 -1.025 0.000 0.192 147 E C 1.433 177.750 176.600 -0.472 0.000 0.984 147 E CA 2.537 58.399 56.400 -0.896 0.000 0.806 147 E CB 0.309 29.192 29.700 -1.362 0.000 0.750 147 E HN 0.501 8.647 8.360 -0.357 0.000 0.458 148 L N -2.179 118.860 121.223 -0.306 0.000 2.043 148 L HA -0.380 3.842 4.340 -0.196 0.000 0.212 148 L C 2.595 179.321 176.870 -0.241 0.000 1.075 148 L CA 2.923 57.637 54.840 -0.210 0.000 0.752 148 L CB -0.505 41.479 42.059 -0.124 0.000 0.891 148 L HN -0.604 7.580 8.230 -0.268 -0.115 0.432 149 E N -3.063 116.965 120.200 -0.286 0.000 2.072 149 E HA -0.302 3.841 4.350 -0.344 0.000 0.190 149 E C 2.237 178.393 176.600 -0.739 0.000 0.982 149 E CA 1.998 58.129 56.400 -0.449 0.000 0.803 149 E CB -0.860 28.620 29.700 -0.367 0.000 0.755 149 E HN -0.490 7.722 8.360 -0.242 0.004 0.453 150 Q N 0.387 119.766 119.800 -0.701 0.000 2.065 150 Q HA -0.509 3.052 4.340 -1.298 0.000 0.213 150 Q C 2.244 177.948 176.000 -0.494 0.000 1.012 150 Q CA 3.471 58.828 55.803 -0.743 0.000 0.876 150 Q CB -0.104 28.401 28.738 -0.389 0.000 0.954 150 Q HN -0.453 7.426 8.270 -0.544 0.065 0.413 151 K N -2.617 117.586 120.400 -0.328 0.000 2.026 151 K HA -0.280 3.956 4.320 -0.140 0.000 0.208 151 K C 2.550 179.037 176.600 -0.188 0.000 1.048 151 K CA 2.280 58.449 56.287 -0.196 0.000 0.929 151 K CB -0.646 31.768 32.500 -0.143 0.000 0.713 151 K HN -0.646 7.405 8.250 -0.332 0.000 0.439 152 R N -0.955 119.408 120.500 -0.230 0.000 2.140 152 R HA -0.388 3.920 4.340 -0.054 0.000 0.250 152 R C 2.542 178.786 176.300 -0.093 0.000 1.150 152 R CA 3.113 59.132 56.100 -0.135 0.000 0.966 152 R CB -0.353 29.886 30.300 -0.102 0.000 0.869 152 R HN -0.683 7.426 8.270 -0.268 0.000 0.445 153 A N -0.576 122.044 122.820 -0.334 0.000 1.898 153 A HA -0.161 4.291 4.320 0.221 0.000 0.216 153 A C 1.535 179.160 177.584 0.068 0.000 1.181 153 A CA 2.920 54.908 52.037 -0.082 0.000 0.620 153 A CB -0.663 18.203 19.000 -0.224 0.000 0.819 153 A HN 0.048 7.823 8.150 -0.604 0.012 0.442 154 L N -3.811 117.410 121.223 -0.004 0.000 2.051 154 L HA -0.472 3.928 4.340 0.100 0.000 0.214 154 L C 2.133 179.036 176.870 0.055 0.000 1.076 154 L CA 2.661 57.530 54.840 0.049 0.000 0.758 154 L CB -0.290 41.780 42.059 0.017 0.000 0.890 154 L HN -0.637 7.446 8.230 -0.108 0.083 0.433 155 T N -4.844 109.731 114.554 0.035 0.000 3.031 155 T HA -0.178 4.195 4.350 0.038 0.000 0.254 155 T C 1.558 176.292 174.700 0.056 0.000 1.060 155 T CA 2.484 64.607 62.100 0.038 0.000 1.135 155 T CB 0.155 69.036 68.868 0.021 0.000 0.896 155 T HN -0.630 7.606 8.240 0.010 0.011 0.472 156 E N 1.206 121.457 120.200 0.084 0.000 2.011 156 E HA -0.064 4.325 4.350 0.065 0.000 0.191 156 E C 1.310 177.970 176.600 0.101 0.000 0.980 156 E CA 1.971 58.432 56.400 0.102 0.000 0.814 156 E CB 0.354 30.164 29.700 0.182 0.000 0.775 156 E HN 0.194 8.423 8.360 0.085 0.183 0.454 157 C N -0.558 118.840 119.300 0.162 0.000 2.466 157 C HA -0.244 4.257 4.460 0.068 0.000 0.283 157 C C -0.501 174.570 174.990 0.133 0.000 1.472 157 C CA 0.870 59.973 59.018 0.141 0.000 1.765 157 C CB 0.601 28.474 27.740 0.222 0.000 1.724 157 C HN -0.146 8.114 8.230 0.227 0.107 0.560 158 Q N -0.140 119.726 119.800 0.110 0.000 2.431 158 Q HA -0.388 4.005 4.340 0.089 0.000 0.349 158 Q C 0.909 176.947 176.000 0.064 0.000 1.119 158 Q CA 1.897 57.748 55.803 0.081 0.000 1.065 158 Q CB -0.297 28.475 28.738 0.057 0.000 1.149 158 Q HN -0.806 7.525 8.270 0.108 0.004 0.403 159 G N 2.219 111.046 108.800 0.044 0.000 2.422 159 G HA2 -0.465 3.645 3.960 0.002 0.000 0.301 159 G HA3 -0.465 3.505 3.960 0.017 0.000 0.301 159 G C -1.053 173.868 174.900 0.036 0.000 0.981 159 G CA 0.664 45.778 45.100 0.022 0.000 0.994 159 G HN -0.094 8.219 8.290 0.039 0.000 0.514 160 A N -1.066 121.797 122.820 0.071 0.000 2.526 160 A HA -0.167 4.251 4.320 0.162 0.000 0.267 160 A C -0.125 177.484 177.584 0.041 0.000 1.095 160 A CA 0.181 52.308 52.037 0.149 0.000 0.775 160 A CB 0.181 19.402 19.000 0.369 0.000 1.036 160 A HN -0.359 7.829 8.150 0.079 0.010 0.510 161 V N 5.358 125.309 119.914 0.061 0.000 2.446 161 V HA -0.254 3.838 4.120 -0.046 0.000 0.244 161 V C 1.765 177.857 176.094 -0.003 0.000 1.039 161 V CA 2.697 64.997 62.300 -0.000 0.000 1.045 161 V CB -0.381 31.449 31.823 0.011 0.000 0.681 161 V HN 0.144 8.389 8.190 0.092 0.000 0.459 162 G N 0.396 109.280 108.800 0.140 0.000 2.606 162 G HA2 -0.351 3.681 3.960 0.122 0.000 0.223 162 G HA3 -0.351 3.884 3.960 0.460 0.000 0.223 162 G C -0.620 174.304 174.900 0.041 0.000 1.106 162 G CA 1.628 46.863 45.100 0.226 0.000 0.745 162 G HN 0.062 8.465 8.290 0.189 0.000 0.597 163 L N 0.521 121.451 121.223 -0.487 0.000 2.260 163 L HA -0.025 3.989 4.340 -0.543 0.000 0.289 163 L C -0.334 176.297 176.870 -0.399 0.000 1.057 163 L CA -0.312 54.028 54.840 -0.833 0.000 0.811 163 L CB 0.354 41.291 42.059 -1.870 0.000 1.184 163 L HN -0.648 7.248 8.230 -0.510 0.028 0.429 164 G N 3.684 112.345 108.800 -0.232 0.000 2.978 164 G HA2 -0.349 3.547 3.960 -0.106 0.000 0.686 164 G HA3 -0.349 3.518 3.960 -0.155 0.000 0.686 164 G C -0.213 174.623 174.900 -0.107 0.000 1.288 164 G CA -0.071 44.942 45.100 -0.145 0.000 1.026 164 G HN -0.126 8.045 8.290 -0.198 0.000 0.587 165 S N 0.707 116.366 115.700 -0.069 0.000 2.421 165 S HA -0.358 4.088 4.470 -0.041 0.000 0.239 165 S C 0.307 174.876 174.600 -0.051 0.000 1.054 165 S CA 2.336 60.507 58.200 -0.048 0.000 1.035 165 S CB 0.245 63.423 63.200 -0.035 0.000 0.840 165 S HN 0.323 8.596 8.310 -0.062 0.000 0.475 166 K N 0.097 120.459 120.400 -0.064 0.000 2.118 166 K HA 0.274 4.567 4.320 -0.045 0.000 0.254 166 K C -2.297 174.253 176.600 -0.084 0.000 0.961 166 K CA -2.887 53.364 56.287 -0.060 0.000 0.876 166 K CB 0.832 33.302 32.500 -0.050 0.000 1.077 166 K HN -0.533 7.638 8.250 -0.072 0.035 0.440 167 P HA 0.028 4.521 4.420 -0.079 -0.121 0.282 167 P C -1.456 175.789 177.300 -0.090 0.000 1.286 167 P CA -0.760 62.298 63.100 -0.069 0.000 0.777 167 P CB 0.670 32.349 31.700 -0.035 0.000 1.184 168 V N -9.482 110.384 119.914 -0.079 0.000 2.577 168 V HA 0.392 4.714 4.120 -0.110 -0.268 0.303 168 V C -0.935 175.121 176.094 -0.064 0.000 1.042 168 V CA -2.719 59.529 62.300 -0.087 0.000 0.872 168 V CB 3.342 35.115 31.823 -0.084 0.000 0.998 168 V HN -0.016 8.110 8.190 -0.050 0.034 0.423 169 R N 6.658 127.080 120.500 -0.131 0.000 2.210 169 R HA 0.091 4.393 4.340 -0.064 0.000 0.338 169 R C -0.608 175.582 176.300 -0.184 0.000 1.062 169 R CA -1.057 54.958 56.100 -0.141 0.000 0.902 169 R CB 0.250 30.445 30.300 -0.175 0.000 1.050 169 R HN 0.326 8.551 8.270 -0.176 -0.060 0.461 170 L N 7.923 129.125 121.223 -0.034 0.000 2.350 170 L HA 0.602 5.124 4.340 0.022 -0.169 0.275 170 L C -0.274 176.635 176.870 0.065 0.000 1.099 170 L CA 0.187 55.051 54.840 0.040 0.000 0.808 170 L CB 0.835 42.974 42.059 0.132 0.000 1.149 170 L HN -0.366 8.078 8.230 0.005 -0.212 0.442 171 S N 1.086 116.875 115.700 0.148 0.000 2.661 171 S HA 0.154 4.719 4.470 0.159 0.000 0.268 171 S C -1.792 172.959 174.600 0.251 0.000 1.162 171 S CA -0.783 57.551 58.200 0.225 0.000 0.817 171 S CB 2.518 65.945 63.200 0.378 0.000 1.141 171 S HN -0.283 8.129 8.310 0.170 0.000 0.477 172 V N 1.153 121.191 119.914 0.206 0.000 2.304 172 V HA 0.093 4.323 4.120 0.183 0.000 0.269 172 V C 0.071 176.262 176.094 0.161 0.000 1.036 172 V CA -1.496 60.906 62.300 0.170 0.000 0.840 172 V CB -0.841 31.049 31.823 0.112 0.000 1.036 172 V HN 0.295 8.595 8.190 0.183 0.000 0.466 173 A N 8.620 131.551 122.820 0.186 0.000 2.271 173 A HA 0.238 4.592 4.320 0.057 0.000 0.288 173 A C -1.059 176.543 177.584 0.030 0.000 1.094 173 A CA 0.024 52.121 52.037 0.099 0.000 0.828 173 A CB 1.066 20.144 19.000 0.131 0.000 1.091 173 A HN 0.182 8.472 8.150 0.233 0.000 0.493 174 I N 0.563 121.114 120.570 -0.033 0.000 2.582 174 I HA 0.278 4.433 4.170 -0.024 0.000 0.292 174 I C -1.016 175.051 176.117 -0.083 0.000 1.066 174 I CA -2.507 58.767 61.300 -0.042 0.000 1.053 174 I CB 1.090 39.072 38.000 -0.031 0.000 1.241 174 I HN -0.016 8.155 8.210 -0.066 0.000 0.421 175 P HA 0.080 4.428 4.420 -0.120 0.000 0.288 175 P C -1.118 176.134 177.300 -0.079 0.000 1.291 175 P CA -1.063 61.981 63.100 -0.093 0.000 0.766 175 P CB 0.808 32.458 31.700 -0.082 0.000 1.242 176 K N -0.459 119.896 120.400 -0.075 0.000 2.161 176 K HA -0.253 4.029 4.320 -0.063 0.000 0.260 176 K C -0.377 176.193 176.600 -0.049 0.000 1.158 176 K CA 0.698 56.948 56.287 -0.061 0.000 1.172 176 K CB -0.882 31.585 32.500 -0.054 0.000 0.917 176 K HN 0.226 8.428 8.250 -0.080 0.000 0.410 177 A N 6.498 129.290 122.820 -0.046 0.000 2.969 177 A HA 0.326 4.626 4.320 -0.034 0.000 0.328 177 A C -0.937 176.628 177.584 -0.031 0.000 1.355 177 A CA -0.341 51.674 52.037 -0.036 0.000 1.018 177 A CB -0.571 18.409 19.000 -0.033 0.000 1.159 177 A HN 0.339 8.459 8.150 -0.051 0.000 0.505 178 S N -0.005 115.678 115.700 -0.029 0.000 2.643 178 S HA 0.081 4.538 4.470 -0.021 0.000 0.266 178 S C -2.007 172.580 174.600 -0.022 0.000 1.130 178 S CA 0.163 58.348 58.200 -0.024 0.000 0.817 178 S CB 0.713 63.898 63.200 -0.025 0.000 1.107 178 S HN -0.124 8.168 8.310 -0.030 0.000 0.471 179 R N 2.024 122.512 120.500 -0.019 0.000 2.388 179 R HA 0.477 4.806 4.340 -0.018 0.000 0.314 179 R C -1.015 175.275 176.300 -0.016 0.000 0.959 179 R CA -1.143 54.947 56.100 -0.017 0.000 0.851 179 R CB 0.888 31.179 30.300 -0.015 0.000 1.168 179 R HN 0.187 8.446 8.270 -0.018 0.000 0.472 180 V N -0.981 118.923 119.914 -0.017 0.000 2.637 180 V HA 0.062 4.173 4.120 -0.015 0.000 0.296 180 V C -0.445 175.641 176.094 -0.013 0.000 1.046 180 V CA 0.688 62.979 62.300 -0.015 0.000 1.066 180 V CB 0.622 32.435 31.823 -0.016 0.000 0.968 180 V HN 0.074 8.253 8.190 -0.018 0.000 0.483 181 K N 6.015 126.408 120.400 -0.011 0.000 2.422 181 K HA 0.393 4.707 4.320 -0.010 0.000 0.251 181 K C -2.331 174.264 176.600 -0.009 0.000 0.933 181 K CA -2.440 53.841 56.287 -0.010 0.000 0.798 181 K CB 0.844 33.338 32.500 -0.009 0.000 1.238 181 K HN 0.195 8.438 8.250 -0.012 0.000 0.428 182 P HA 0.137 4.553 4.420 -0.007 0.000 0.271 182 P C -1.217 176.079 177.300 -0.006 0.000 1.216 182 P CA -0.161 62.935 63.100 -0.007 0.000 0.771 182 P CB 0.497 32.193 31.700 -0.007 0.000 0.864 183 V N -1.034 118.876 119.914 -0.006 0.000 2.975 183 V HA 0.481 4.598 4.120 -0.005 0.000 0.318 183 V C -1.224 174.867 176.094 -0.005 0.000 1.077 183 V CA -1.480 60.816 62.300 -0.005 0.000 1.000 183 V CB 2.401 34.221 31.823 -0.005 0.000 1.066 183 V HN 0.056 8.242 8.190 -0.006 0.000 0.452 184 E N 2.531 122.728 120.200 -0.004 0.000 2.380 184 E HA 0.582 4.930 4.350 -0.004 0.000 0.281 184 E C -2.013 174.585 176.600 -0.003 0.000 0.999 184 E CA -0.934 55.464 56.400 -0.004 0.000 0.800 184 E CB 2.421 32.119 29.700 -0.004 0.000 1.228 184 E HN 0.408 8.765 8.360 -0.004 0.000 0.436 185 S N 0.338 116.036 115.700 -0.003 0.000 2.536 185 S HA 0.630 5.099 4.470 -0.003 0.000 0.271 185 S C -1.540 173.059 174.600 -0.002 0.000 1.134 185 S CA -0.690 57.509 58.200 -0.003 0.000 0.897 185 S CB 2.409 65.608 63.200 -0.002 0.000 1.094 185 S HN 0.649 8.957 8.310 -0.003 0.000 0.473 186 G N 2.440 111.238 108.800 -0.002 0.000 3.705 186 G HA2 0.108 4.067 3.960 -0.002 0.000 0.237 186 G HA3 0.108 4.067 3.960 -0.002 0.000 0.237 186 G C -2.562 172.337 174.900 -0.002 0.000 3.926 186 G CA -0.589 44.510 45.100 -0.002 0.000 0.492 186 G HN 0.271 8.560 8.290 -0.002 0.000 0.257 187 P HA 0.719 5.138 4.420 -0.002 0.000 0.275 187 P C -1.153 176.146 177.300 -0.001 0.000 1.270 187 P CA -0.251 62.848 63.100 -0.002 0.000 0.791 187 P CB 1.498 33.197 31.700 -0.002 0.000 1.089 188 S N -1.107 114.592 115.700 -0.001 0.000 2.558 188 S HA 0.481 4.950 4.470 -0.001 0.000 0.277 188 S C -1.439 173.161 174.600 -0.001 0.000 1.143 188 S CA -0.477 57.722 58.200 -0.001 0.000 0.865 188 S CB 1.871 65.070 63.200 -0.001 0.000 1.102 188 S HN 0.177 8.487 8.310 -0.001 0.000 0.454 189 S N 0.889 116.588 115.700 -0.001 0.000 2.599 189 S HA 0.905 5.374 4.470 -0.001 0.000 0.294 189 S C -0.526 174.074 174.600 -0.001 0.000 1.094 189 S CA -0.250 57.950 58.200 -0.001 0.000 0.931 189 S CB 1.384 64.583 63.200 -0.001 0.000 1.093 189 S HN 0.730 9.039 8.310 -0.001 0.000 0.488 190 G N 0.000 108.799 108.800 -0.001 0.000 5.446 190 G HA2 0.000 nan 3.960 nan 0.000 0.244 190 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 190 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 190 G HN 0.000 8.289 8.290 -0.001 0.000 0.925