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 3bue_1_D DATA FIRST_RESID 92 DATA SEQUENCE GGTDRMARLL GELLVSTDDS GNLAVLRTPP GAAHYLASAI DRAALPQVVG DATA SEQUENCE TIAGDDTILV VAREPTTGAQ LAGMFENLR 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 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 92 G C 0.000 174.901 174.900 0.002 0.000 0.946 92 G CA 0.000 45.102 45.100 0.004 0.000 0.502 93 G N 0.818 109.619 108.800 0.001 0.000 2.402 93 G HA2 -0.060 3.900 3.960 0.000 0.000 0.216 93 G HA3 -0.060 3.900 3.960 0.000 0.000 0.216 93 G C 1.949 176.849 174.900 -0.000 0.000 1.162 93 G CA 2.431 47.530 45.100 -0.002 0.000 0.777 93 G HN 1.034 nan 8.290 nan 0.000 0.539 94 T N -0.923 113.634 114.554 0.005 0.000 2.788 94 T HA -0.109 4.241 4.350 0.000 0.000 0.268 94 T C 1.782 176.488 174.700 0.010 0.000 1.044 94 T CA 1.695 63.801 62.100 0.011 0.000 1.139 94 T CB -0.240 68.634 68.868 0.009 0.000 0.867 94 T HN 0.164 nan 8.240 nan 0.000 0.454 95 D N 1.097 121.500 120.400 0.005 0.000 2.123 95 D HA -0.028 4.612 4.640 0.000 0.000 0.200 95 D C 2.340 178.642 176.300 0.003 0.000 0.976 95 D CA 0.864 54.868 54.000 0.006 0.000 0.831 95 D CB -0.314 40.489 40.800 0.006 0.000 0.974 95 D HN 0.405 nan 8.370 nan 0.000 0.469 96 R N 0.501 120.999 120.500 -0.003 0.000 2.083 96 R HA -0.133 4.207 4.340 0.000 0.000 0.237 96 R C 2.378 178.658 176.300 -0.034 0.000 1.137 96 R CA 1.235 57.325 56.100 -0.016 0.000 0.951 96 R CB -0.267 30.019 30.300 -0.023 0.000 0.851 96 R HN 0.138 nan 8.270 nan 0.000 0.434 97 M N -0.017 119.566 119.600 -0.028 0.000 2.065 97 M HA -0.186 4.294 4.480 0.000 0.000 0.259 97 M C 2.160 178.463 176.300 0.004 0.000 1.069 97 M CA 2.206 57.492 55.300 -0.023 0.000 1.110 97 M CB -0.239 32.369 32.600 0.013 0.000 1.328 97 M HN 0.296 nan 8.290 nan 0.000 0.405 98 A N 0.840 123.674 122.820 0.022 0.000 1.873 98 A HA -0.278 4.042 4.320 0.000 0.000 0.218 98 A C 2.202 179.797 177.584 0.019 0.000 1.193 98 A CA 2.316 54.371 52.037 0.031 0.000 0.629 98 A CB -1.019 17.996 19.000 0.025 0.000 0.826 98 A HN 0.695 nan 8.150 nan 0.000 0.447 99 R N -0.344 120.162 120.500 0.010 0.000 2.094 99 R HA -0.137 4.203 4.340 0.000 0.000 0.239 99 R C 2.021 178.326 176.300 0.008 0.000 1.137 99 R CA 1.994 58.101 56.100 0.011 0.000 0.943 99 R CB -0.478 29.830 30.300 0.012 0.000 0.850 99 R HN 0.520 nan 8.270 nan 0.000 0.433 100 L N 0.589 121.804 121.223 -0.014 0.000 2.141 100 L HA -0.147 4.193 4.340 0.000 0.000 0.209 100 L C 2.465 179.321 176.870 -0.022 0.000 1.094 100 L CA 0.834 55.658 54.840 -0.028 0.000 0.763 100 L CB -0.329 41.660 42.059 -0.118 0.000 0.908 100 L HN 0.274 nan 8.230 nan 0.000 0.437 101 L N -0.357 120.856 121.223 -0.017 0.000 2.046 101 L HA -0.147 4.193 4.340 0.000 0.000 0.208 101 L C 2.713 179.591 176.870 0.012 0.000 1.077 101 L CA 1.447 56.285 54.840 -0.004 0.000 0.747 101 L CB -1.182 40.902 42.059 0.043 0.000 0.896 101 L HN 0.310 nan 8.230 nan 0.000 0.432 102 G N -0.476 108.336 108.800 0.020 0.000 2.469 102 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 102 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 102 G C 1.476 176.387 174.900 0.020 0.000 1.150 102 G CA 0.857 45.969 45.100 0.021 0.000 0.763 102 G HN 0.440 nan 8.290 nan 0.000 0.561 103 E N -0.579 119.634 120.200 0.022 0.000 2.122 103 E HA 0.155 4.505 4.350 0.000 0.000 0.190 103 E C 2.278 178.895 176.600 0.027 0.000 0.977 103 E CA 0.356 56.773 56.400 0.029 0.000 0.820 103 E CB 0.051 29.778 29.700 0.045 0.000 0.770 103 E HN 0.393 nan 8.360 nan 0.000 0.462 104 L N 0.262 121.497 121.223 0.019 0.000 2.672 104 L HA 0.179 4.519 4.340 0.000 0.000 0.236 104 L C 0.225 177.093 176.870 -0.003 0.000 1.092 104 L CA -0.392 54.460 54.840 0.019 0.000 0.887 104 L CB 0.605 42.684 42.059 0.032 0.000 1.168 104 L HN 0.078 nan 8.230 nan 0.000 0.502 105 L N 0.527 121.743 121.223 -0.012 0.000 2.385 105 L HA 0.122 4.462 4.340 0.000 0.000 0.281 105 L C 0.871 177.738 176.870 -0.006 0.000 1.106 105 L CA 0.572 55.399 54.840 -0.022 0.000 0.856 105 L CB 1.167 43.213 42.059 -0.023 0.000 1.186 105 L HN -0.177 nan 8.230 nan 0.000 0.453 106 V N 2.796 122.704 119.914 -0.009 0.000 2.379 106 V HA 0.091 4.211 4.120 0.000 0.000 0.243 106 V C 0.932 177.026 176.094 0.000 0.000 1.035 106 V CA 1.320 63.619 62.300 -0.002 0.000 1.035 106 V CB -0.280 31.541 31.823 -0.003 0.000 0.673 106 V HN 0.921 nan 8.190 nan 0.000 0.457 107 S N -0.958 114.740 115.700 -0.004 0.000 2.588 107 S HA 0.630 5.100 4.470 0.000 0.000 0.269 107 S C -0.623 173.980 174.600 0.005 0.000 1.157 107 S CA -0.041 58.162 58.200 0.004 0.000 0.824 107 S CB 2.260 65.462 63.200 0.003 0.000 1.126 107 S HN 0.460 nan 8.310 nan 0.000 0.464 108 T N -1.100 113.467 114.554 0.021 0.000 2.906 108 T HA 0.853 5.203 4.350 0.000 0.000 0.295 108 T C -1.424 173.295 174.700 0.032 0.000 1.075 108 T CA -0.375 61.746 62.100 0.035 0.000 1.005 108 T CB 1.999 70.915 68.868 0.080 0.000 1.136 108 T HN 0.783 nan 8.240 nan 0.000 0.498 109 D N -0.616 119.805 120.400 0.035 0.000 2.738 109 D HA 0.423 5.063 4.640 0.000 0.000 0.308 109 D C -1.996 174.323 176.300 0.031 0.000 1.311 109 D CA -0.065 53.950 54.000 0.026 0.000 0.799 109 D CB 2.392 43.200 40.800 0.014 0.000 1.332 109 D HN 0.953 nan 8.370 nan 0.000 0.441 110 D N -1.084 119.331 120.400 0.023 0.000 2.671 110 D HA 0.476 5.116 4.640 0.000 0.000 0.273 110 D C -1.565 174.744 176.300 0.016 0.000 1.264 110 D CA -0.376 53.639 54.000 0.025 0.000 0.788 110 D CB 1.509 42.326 40.800 0.029 0.000 1.324 110 D HN 0.207 nan 8.370 nan 0.000 0.424 111 S N -0.135 115.574 115.700 0.015 0.000 2.582 111 S HA 0.567 5.037 4.470 0.000 0.000 0.287 111 S C 0.318 174.925 174.600 0.010 0.000 1.146 111 S CA 0.962 59.168 58.200 0.010 0.000 0.941 111 S CB 0.650 63.854 63.200 0.008 0.000 1.115 111 S HN 1.579 nan 8.310 nan 0.000 0.458 112 G N 5.031 113.836 108.800 0.008 0.000 2.574 112 G HA2 -0.332 3.628 3.960 0.000 0.000 0.286 112 G HA3 -0.332 3.628 3.960 0.000 0.000 0.286 112 G C 0.369 175.275 174.900 0.010 0.000 1.212 112 G CA 0.575 45.679 45.100 0.007 0.000 0.979 112 G HN 1.557 nan 8.290 nan 0.000 0.557 113 N N 1.061 119.767 118.700 0.010 0.000 2.421 113 N HA 0.176 4.916 4.740 0.000 0.000 0.201 113 N C 0.476 175.998 175.510 0.020 0.000 1.198 113 N CA 0.472 53.529 53.050 0.013 0.000 0.838 113 N CB -0.159 38.334 38.487 0.010 0.000 1.011 113 N HN 0.640 nan 8.380 nan 0.000 0.463 114 L N 0.371 121.606 121.223 0.021 0.000 2.341 114 L HA 0.684 5.024 4.340 0.000 0.000 0.278 114 L C -0.253 176.640 176.870 0.039 0.000 1.005 114 L CA -1.167 53.690 54.840 0.027 0.000 0.818 114 L CB 1.854 43.922 42.059 0.016 0.000 1.259 114 L HN -0.006 nan 8.230 nan 0.000 0.418 115 A N 3.478 126.335 122.820 0.062 0.000 2.305 115 A HA 0.727 5.047 4.320 0.000 0.000 0.322 115 A C -0.558 177.051 177.584 0.041 0.000 1.187 115 A CA -0.460 51.626 52.037 0.081 0.000 0.825 115 A CB 1.266 20.378 19.000 0.187 0.000 1.164 115 A HN 0.418 nan 8.150 nan 0.000 0.498 116 V N 4.233 124.162 119.914 0.026 0.000 2.357 116 V HA 0.371 4.491 4.120 0.000 0.000 0.284 116 V C -0.272 175.809 176.094 -0.020 0.000 1.018 116 V CA -0.181 62.115 62.300 -0.007 0.000 0.841 116 V CB 0.794 32.614 31.823 -0.005 0.000 0.991 116 V HN 0.741 nan 8.190 nan 0.000 0.437 117 L N 5.691 126.876 121.223 -0.063 0.000 2.334 117 L HA 0.745 5.085 4.340 0.000 0.000 0.276 117 L C -0.154 176.671 176.870 -0.076 0.000 1.014 117 L CA -0.853 53.932 54.840 -0.090 0.000 0.815 117 L CB 1.834 43.775 42.059 -0.196 0.000 1.268 117 L HN 0.457 nan 8.230 nan 0.000 0.428 118 R N 1.226 121.693 120.500 -0.055 0.000 2.637 118 R HA 0.679 5.019 4.340 0.000 0.000 0.291 118 R C -0.288 175.989 176.300 -0.039 0.000 0.963 118 R CA -0.562 55.514 56.100 -0.041 0.000 0.901 118 R CB 2.172 32.458 30.300 -0.023 0.000 1.160 118 R HN 0.821 nan 8.270 nan 0.000 0.457 119 T N -1.269 113.266 114.554 -0.032 0.000 2.831 119 T HA 0.675 5.025 4.350 0.000 0.000 0.287 119 T C -2.659 172.039 174.700 -0.004 0.000 1.070 119 T CA -2.264 59.825 62.100 -0.018 0.000 1.010 119 T CB 2.057 70.916 68.868 -0.016 0.000 1.264 119 T HN 0.147 nan 8.240 nan 0.000 0.532 120 P HA 0.352 nan 4.420 nan 0.000 0.272 120 P C -2.636 174.673 177.300 0.015 0.000 1.230 120 P CA -1.223 61.884 63.100 0.011 0.000 0.788 120 P CB -0.738 30.971 31.700 0.015 0.000 0.949 121 P HA 0.021 nan 4.420 nan 0.000 0.262 121 P C 0.957 178.273 177.300 0.027 0.000 1.182 121 P CA 1.646 64.757 63.100 0.018 0.000 0.761 121 P CB -0.090 31.618 31.700 0.013 0.000 0.795 122 G N 2.824 111.650 108.800 0.045 0.000 2.195 122 G HA2 -0.282 3.678 3.960 0.000 0.000 0.246 122 G HA3 -0.282 3.678 3.960 0.000 0.000 0.246 122 G C 0.880 175.829 174.900 0.081 0.000 0.984 122 G CA 0.274 45.409 45.100 0.058 0.000 0.633 122 G HN 0.694 nan 8.290 nan 0.000 0.525 123 A N -0.094 122.772 122.820 0.078 0.000 2.252 123 A HA 0.789 5.109 4.320 0.000 0.000 0.213 123 A C 2.449 180.101 177.584 0.112 0.000 1.188 123 A CA 1.553 53.657 52.037 0.112 0.000 0.863 123 A CB -0.321 18.733 19.000 0.091 0.000 0.893 123 A HN 1.643 nan 8.150 nan 0.000 0.495 124 A N 0.050 122.899 122.820 0.048 0.000 1.883 124 A HA -0.192 4.128 4.320 0.000 0.000 0.217 124 A C 1.857 179.412 177.584 -0.050 0.000 1.186 124 A CA 2.006 54.015 52.037 -0.048 0.000 0.624 124 A CB -0.913 18.006 19.000 -0.135 0.000 0.822 124 A HN 0.638 nan 8.150 nan 0.000 0.444 125 H N -3.103 115.992 119.070 0.041 0.000 2.387 125 H HA -0.141 4.415 4.556 0.000 0.000 0.299 125 H C 1.898 177.279 175.328 0.089 0.000 1.090 125 H CA 2.133 58.210 56.048 0.048 0.000 1.332 125 H CB -0.227 29.567 29.762 0.053 0.000 1.386 125 H HN 0.660 nan 8.280 nan 0.000 0.516 126 Y N 0.400 120.759 120.300 0.097 0.000 2.220 126 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 126 Y C 2.202 178.108 175.900 0.009 0.000 1.129 126 Y CA 0.828 58.955 58.100 0.046 0.000 1.161 126 Y CB -0.433 38.047 38.460 0.032 0.000 0.997 126 Y HN 0.197 nan 8.280 nan 0.000 0.522 127 L N 0.631 121.803 121.223 -0.084 0.000 2.056 127 L HA 0.010 4.350 4.340 0.000 0.000 0.207 127 L C 2.437 179.199 176.870 -0.181 0.000 1.078 127 L CA 2.112 56.833 54.840 -0.200 0.000 0.749 127 L CB -1.444 40.539 42.059 -0.127 0.000 0.901 127 L HN 0.218 nan 8.230 nan 0.000 0.433 128 A N -0.630 122.116 122.820 -0.123 0.000 1.908 128 A HA -0.269 4.051 4.320 0.000 0.000 0.218 128 A C 2.499 180.034 177.584 -0.082 0.000 1.181 128 A CA 2.433 54.403 52.037 -0.113 0.000 0.627 128 A CB -1.265 17.674 19.000 -0.101 0.000 0.818 128 A HN 0.684 nan 8.150 nan 0.000 0.445 129 S N -0.081 115.585 115.700 -0.056 0.000 2.423 129 S HA 0.100 4.570 4.470 0.000 0.000 0.231 129 S C 2.022 176.569 174.600 -0.089 0.000 1.014 129 S CA 1.263 59.438 58.200 -0.042 0.000 0.965 129 S CB -0.566 62.642 63.200 0.014 0.000 0.785 129 S HN 0.907 nan 8.310 nan 0.000 0.495 130 A N 1.980 124.695 122.820 -0.174 0.000 1.898 130 A HA 0.144 4.464 4.320 0.000 0.000 0.216 130 A C 2.176 179.706 177.584 -0.090 0.000 1.181 130 A CA 1.277 53.214 52.037 -0.168 0.000 0.620 130 A CB -0.791 18.050 19.000 -0.265 0.000 0.819 130 A HN 0.571 nan 8.150 nan 0.000 0.442 131 I N 0.084 120.601 120.570 -0.089 0.000 2.163 131 I HA -0.277 3.893 4.170 0.000 0.000 0.243 131 I C 1.995 178.113 176.117 0.001 0.000 1.085 131 I CA 1.556 62.838 61.300 -0.030 0.000 1.347 131 I CB -0.498 37.457 38.000 -0.076 0.000 1.044 131 I HN 0.256 nan 8.210 nan 0.000 0.408 132 D N 0.580 120.971 120.400 -0.016 0.000 2.103 132 D HA -0.246 4.394 4.640 0.000 0.000 0.190 132 D C 2.151 178.452 176.300 0.001 0.000 0.997 132 D CA 1.354 55.354 54.000 -0.000 0.000 0.833 132 D CB -0.454 40.344 40.800 -0.003 0.000 0.961 132 D HN 0.210 nan 8.370 nan 0.000 0.447 133 R N 0.731 121.225 120.500 -0.010 0.000 2.140 133 R HA -0.209 4.131 4.340 0.000 0.000 0.250 133 R C 1.996 178.295 176.300 -0.000 0.000 1.150 133 R CA 1.928 58.024 56.100 -0.007 0.000 0.966 133 R CB -0.284 30.004 30.300 -0.020 0.000 0.869 133 R HN 0.159 nan 8.270 nan 0.000 0.445 134 A N 0.235 123.057 122.820 0.003 0.000 2.121 134 A HA 0.205 4.525 4.320 0.000 0.000 0.218 134 A C 1.200 178.795 177.584 0.018 0.000 1.154 134 A CA 0.894 52.939 52.037 0.014 0.000 0.679 134 A CB -0.405 18.611 19.000 0.027 0.000 0.795 134 A HN 0.678 nan 8.150 nan 0.000 0.458 135 A N -1.509 121.323 122.820 0.020 0.000 2.415 135 A HA -0.089 4.231 4.320 0.000 0.000 0.292 135 A C -0.013 177.581 177.584 0.018 0.000 1.452 135 A CA 0.611 52.659 52.037 0.018 0.000 0.750 135 A CB -2.258 16.748 19.000 0.011 0.000 1.099 135 A HN 0.485 nan 8.150 nan 0.000 0.391 136 L N 0.510 121.750 121.223 0.028 0.000 2.456 136 L HA 0.237 4.577 4.340 0.000 0.000 0.272 136 L C -0.457 176.416 176.870 0.005 0.000 1.189 136 L CA -0.707 54.141 54.840 0.014 0.000 0.846 136 L CB -0.165 41.903 42.059 0.015 0.000 1.111 136 L HN 0.215 nan 8.230 nan 0.000 0.475 137 P HA -0.199 nan 4.420 nan 0.000 0.216 137 P C 0.666 177.961 177.300 -0.008 0.000 1.154 137 P CA 1.322 64.417 63.100 -0.008 0.000 0.865 137 P CB 0.257 31.947 31.700 -0.016 0.000 0.789 138 Q N -1.623 118.168 119.800 -0.016 0.000 2.280 138 Q HA 0.148 4.488 4.340 0.000 0.000 0.201 138 Q C -0.159 175.841 176.000 0.000 0.000 0.890 138 Q CA 0.126 55.919 55.803 -0.017 0.000 0.947 138 Q CB 0.234 28.947 28.738 -0.041 0.000 1.081 138 Q HN 0.073 nan 8.270 nan 0.000 0.502 139 V N 0.352 120.276 119.914 0.017 0.000 2.417 139 V HA 0.151 4.271 4.120 0.000 0.000 0.291 139 V C 0.781 176.895 176.094 0.032 0.000 1.024 139 V CA -0.324 62.002 62.300 0.044 0.000 0.861 139 V CB 1.787 33.662 31.823 0.086 0.000 0.985 139 V HN -0.014 nan 8.190 nan 0.000 0.436 140 V N 3.682 123.614 119.914 0.030 0.000 2.500 140 V HA 0.435 4.555 4.120 0.000 0.000 0.243 140 V C 1.057 177.163 176.094 0.021 0.000 1.039 140 V CA 1.623 63.935 62.300 0.021 0.000 1.053 140 V CB 0.038 31.870 31.823 0.016 0.000 0.695 140 V HN 1.008 nan 8.190 nan 0.000 0.463 141 G N -0.705 108.110 108.800 0.024 0.000 2.349 141 G HA2 0.519 4.479 3.960 0.000 0.000 0.294 141 G HA3 0.519 4.479 3.960 0.000 0.000 0.294 141 G C -0.976 173.932 174.900 0.014 0.000 1.380 141 G CA 0.214 45.324 45.100 0.018 0.000 0.811 141 G HN 0.269 nan 8.290 nan 0.000 0.519 142 T N -2.301 112.253 114.554 0.000 0.000 2.909 142 T HA 0.747 5.097 4.350 0.000 0.000 0.299 142 T C -1.376 173.309 174.700 -0.025 0.000 1.073 142 T CA -0.638 61.450 62.100 -0.020 0.000 0.999 142 T CB 2.133 70.977 68.868 -0.040 0.000 1.098 142 T HN 0.689 nan 8.240 nan 0.000 0.477 143 I N 1.727 122.272 120.570 -0.042 0.000 2.533 143 I HA 0.709 4.879 4.170 0.000 0.000 0.290 143 I C -0.202 175.852 176.117 -0.104 0.000 1.056 143 I CA -0.583 60.687 61.300 -0.049 0.000 1.057 143 I CB 1.877 39.860 38.000 -0.029 0.000 1.240 143 I HN 1.123 nan 8.210 nan 0.000 0.423 144 A N 4.375 127.089 122.820 -0.177 0.000 2.324 144 A HA 0.884 5.204 4.320 0.000 0.000 0.330 144 A C 0.210 177.557 177.584 -0.395 0.000 1.165 144 A CA 0.033 51.866 52.037 -0.341 0.000 0.813 144 A CB 0.943 19.622 19.000 -0.536 0.000 1.197 144 A HN 0.799 nan 8.150 nan 0.000 0.484 145 G N 0.006 108.638 108.800 -0.280 0.000 3.075 145 G HA2 0.348 4.308 3.960 0.000 0.000 0.156 145 G HA3 0.348 4.308 3.960 0.000 0.000 0.156 145 G C 0.458 175.275 174.900 -0.139 0.000 1.403 145 G CA 0.764 45.769 45.100 -0.158 0.000 1.033 145 G HN 0.685 nan 8.290 nan 0.000 0.589 146 D N -0.881 119.514 120.400 -0.008 0.000 2.149 146 D HA -0.037 4.603 4.640 0.000 0.000 0.206 146 D C 1.284 177.587 176.300 0.006 0.000 0.967 146 D CA 1.639 55.665 54.000 0.043 0.000 0.848 146 D CB 0.183 41.011 40.800 0.048 0.000 0.998 146 D HN 0.288 nan 8.370 nan 0.000 0.474 147 D N -1.321 119.067 120.400 -0.020 0.000 2.540 147 D HA 0.108 4.748 4.640 0.000 0.000 0.229 147 D C -0.248 176.026 176.300 -0.043 0.000 1.250 147 D CA -0.198 53.789 54.000 -0.022 0.000 0.817 147 D CB -0.057 40.738 40.800 -0.009 0.000 1.060 147 D HN 0.088 nan 8.370 nan 0.000 0.508 148 T N -0.676 113.837 114.554 -0.068 0.000 2.933 148 T HA 0.660 5.010 4.350 0.000 0.000 0.305 148 T C -1.482 173.155 174.700 -0.105 0.000 1.092 148 T CA -0.747 61.309 62.100 -0.073 0.000 1.008 148 T CB 1.266 70.105 68.868 -0.049 0.000 1.102 148 T HN 0.075 nan 8.240 nan 0.000 0.469 149 I N 3.585 124.090 120.570 -0.107 0.000 2.465 149 I HA 0.467 4.637 4.170 0.000 0.000 0.291 149 I C -1.002 175.061 176.117 -0.091 0.000 1.014 149 I CA -1.142 60.084 61.300 -0.124 0.000 1.093 149 I CB 1.985 39.886 38.000 -0.164 0.000 1.267 149 I HN 0.420 nan 8.210 nan 0.000 0.431 150 L N 7.054 128.234 121.223 -0.072 0.000 2.264 150 L HA 0.454 4.794 4.340 0.000 0.000 0.289 150 L C -0.309 176.542 176.870 -0.032 0.000 1.044 150 L CA -0.231 54.585 54.840 -0.040 0.000 0.807 150 L CB 1.487 43.530 42.059 -0.027 0.000 1.192 150 L HN 0.274 nan 8.230 nan 0.000 0.425 151 V N 4.809 124.720 119.914 -0.004 0.000 2.448 151 V HA 0.452 4.572 4.120 0.000 0.000 0.295 151 V C -0.230 175.897 176.094 0.054 0.000 1.025 151 V CA -0.879 61.441 62.300 0.033 0.000 0.859 151 V CB 1.984 33.867 31.823 0.100 0.000 0.988 151 V HN 0.356 nan 8.190 nan 0.000 0.431 152 V N 4.370 124.311 119.914 0.045 0.000 2.364 152 V HA 0.594 4.714 4.120 0.000 0.000 0.272 152 V C 0.727 176.846 176.094 0.041 0.000 1.036 152 V CA -0.444 61.877 62.300 0.035 0.000 0.880 152 V CB 1.332 33.168 31.823 0.021 0.000 0.991 152 V HN 0.996 nan 8.190 nan 0.000 0.460 153 A N 5.409 128.250 122.820 0.036 0.000 2.401 153 A HA 0.480 4.800 4.320 0.000 0.000 0.259 153 A C 0.468 178.060 177.584 0.013 0.000 1.103 153 A CA -0.373 51.679 52.037 0.025 0.000 0.789 153 A CB 0.093 19.103 19.000 0.016 0.000 1.035 153 A HN 0.880 nan 8.150 nan 0.000 0.491 154 R N 2.382 122.887 120.500 0.008 0.000 2.370 154 R HA 0.131 4.471 4.340 0.000 0.000 0.309 154 R C -0.331 175.969 176.300 -0.001 0.000 1.059 154 R CA -0.050 56.052 56.100 0.004 0.000 0.981 154 R CB 0.189 30.489 30.300 0.001 0.000 0.972 154 R HN 0.816 nan 8.270 nan 0.000 0.437 155 E N 5.452 125.652 120.200 -0.000 0.000 2.481 155 E HA -0.062 4.288 4.350 0.000 0.000 0.263 155 E C -1.566 175.031 176.600 -0.005 0.000 0.992 155 E CA -0.908 55.490 56.400 -0.002 0.000 0.938 155 E CB 0.498 30.198 29.700 -0.001 0.000 0.933 155 E HN 0.546 nan 8.360 nan 0.000 0.453 156 P HA 0.041 nan 4.420 nan 0.000 0.266 156 P C -0.519 176.775 177.300 -0.010 0.000 1.381 156 P CA -0.126 62.970 63.100 -0.007 0.000 0.940 156 P CB 0.330 32.026 31.700 -0.007 0.000 1.435 157 T N 1.257 115.803 114.554 -0.013 0.000 2.934 157 T HA 0.250 4.600 4.350 0.000 0.000 0.306 157 T C 0.804 175.498 174.700 -0.011 0.000 1.042 157 T CA 0.413 62.502 62.100 -0.018 0.000 1.145 157 T CB 0.287 69.140 68.868 -0.025 0.000 0.982 157 T HN 0.275 nan 8.240 nan 0.000 0.544 158 T N -0.245 114.302 114.554 -0.011 0.000 2.948 158 T HA 0.572 4.922 4.350 0.000 0.000 0.285 158 T C 1.736 176.437 174.700 0.002 0.000 1.019 158 T CA -0.438 61.660 62.100 -0.003 0.000 1.013 158 T CB 1.476 70.342 68.868 -0.003 0.000 1.117 158 T HN 0.482 nan 8.240 nan 0.000 0.533 159 G N 0.178 108.986 108.800 0.013 0.000 2.418 159 G HA2 -0.026 3.934 3.960 0.000 0.000 0.217 159 G HA3 -0.026 3.934 3.960 0.000 0.000 0.217 159 G C 1.741 176.658 174.900 0.028 0.000 1.158 159 G CA 0.798 45.915 45.100 0.029 0.000 0.771 159 G HN 1.110 nan 8.290 nan 0.000 0.545 160 A N 0.357 123.186 122.820 0.015 0.000 1.908 160 A HA -0.141 4.179 4.320 0.000 0.000 0.218 160 A C 2.336 179.918 177.584 -0.003 0.000 1.181 160 A CA 2.042 54.086 52.037 0.010 0.000 0.627 160 A CB -0.442 18.561 19.000 0.005 0.000 0.818 160 A HN 0.478 nan 8.150 nan 0.000 0.445 161 Q N -0.597 119.193 119.800 -0.017 0.000 2.046 161 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 161 Q C 2.157 178.109 176.000 -0.080 0.000 0.975 161 Q CA 1.391 57.169 55.803 -0.043 0.000 0.836 161 Q CB -0.302 28.409 28.738 -0.044 0.000 0.896 161 Q HN 0.685 nan 8.270 nan 0.000 0.428 162 L N 0.152 121.332 121.223 -0.072 0.000 2.017 162 L HA -0.206 4.134 4.340 0.000 0.000 0.208 162 L C 2.555 179.359 176.870 -0.110 0.000 1.073 162 L CA 0.999 55.747 54.840 -0.153 0.000 0.745 162 L CB -0.700 41.350 42.059 -0.015 0.000 0.894 162 L HN 0.237 nan 8.230 nan 0.000 0.432 163 A N 0.357 123.216 122.820 0.065 0.000 1.908 163 A HA -0.182 4.138 4.320 0.000 0.000 0.218 163 A C 2.376 180.004 177.584 0.074 0.000 1.181 163 A CA 2.004 54.125 52.037 0.141 0.000 0.627 163 A CB -1.269 17.787 19.000 0.093 0.000 0.818 163 A HN 0.470 nan 8.150 nan 0.000 0.445 164 G N -1.295 107.506 108.800 0.003 0.000 2.403 164 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 164 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 164 G C 1.626 176.501 174.900 -0.040 0.000 1.154 164 G CA 1.011 46.106 45.100 -0.009 0.000 0.784 164 G HN 0.452 nan 8.290 nan 0.000 0.538 165 M N -0.501 119.026 119.600 -0.122 0.000 2.086 165 M HA -0.005 4.475 4.480 0.000 0.000 0.261 165 M C 2.250 178.446 176.300 -0.173 0.000 1.067 165 M CA 1.405 56.588 55.300 -0.195 0.000 1.116 165 M CB -0.224 32.174 32.600 -0.336 0.000 1.348 165 M HN 0.209 nan 8.290 nan 0.000 0.407 166 F N 0.935 120.878 119.950 -0.011 0.000 2.134 166 F HA -0.203 4.324 4.527 0.000 0.000 0.299 166 F C 2.437 178.231 175.800 -0.010 0.000 1.097 166 F CA 1.770 59.763 58.000 -0.012 0.000 1.264 166 F CB -1.199 37.792 39.000 -0.014 0.000 1.001 166 F HN 0.238 nan 8.300 nan 0.000 0.479 167 E N 0.816 121.120 120.200 0.173 0.000 2.070 167 E HA -0.259 4.091 4.350 0.000 0.000 0.197 167 E C 1.521 178.157 176.600 0.060 0.000 1.004 167 E CA 2.031 58.488 56.400 0.094 0.000 0.805 167 E CB -0.608 29.130 29.700 0.062 0.000 0.744 167 E HN 0.451 nan 8.360 nan 0.000 0.451 168 N N -0.986 117.737 118.700 0.037 0.000 2.515 168 N HA 0.058 4.798 4.740 0.000 0.000 0.185 168 N C 0.960 176.485 175.510 0.025 0.000 1.109 168 N CA 0.158 53.220 53.050 0.020 0.000 0.903 168 N CB 0.123 38.609 38.487 -0.001 0.000 0.969 168 N HN 0.167 nan 8.380 nan 0.000 0.450 169 L N 0.154 121.406 121.223 0.048 0.000 2.558 169 L HA 0.131 4.471 4.340 0.000 0.000 0.225 169 L C 0.870 177.771 176.870 0.052 0.000 1.128 169 L CA 0.111 54.983 54.840 0.054 0.000 0.868 169 L CB 0.065 42.177 42.059 0.087 0.000 1.006 169 L HN 0.108 nan 8.230 nan 0.000 0.454 170 R N 0.000 120.530 120.500 0.051 0.000 2.786 170 R HA 0.000 4.340 4.340 0.000 0.000 0.208 170 R CA 0.000 56.123 56.100 0.038 0.000 0.921 170 R CB 0.000 30.321 30.300 0.036 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535