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_B DATA FIRST_RESID 93 DATA SEQUENCE GTDRMARLLG ELLVSTDDSG NLAVLRTPPG AAHYLASAID RAALPQVVGT DATA SEQUENCE IAGDDTILVV AREPTTGAQL AGMFENLR 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 93 G HA2 0.000 nan 3.960 nan 0.000 0.000 93 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 93 G C 0.000 174.899 174.900 -0.001 0.000 0.000 93 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 94 T N 1.635 116.191 114.554 0.003 0.000 2.951 94 T HA 0.044 4.394 4.350 0.000 0.000 0.268 94 T C 1.732 176.436 174.700 0.007 0.000 1.073 94 T CA 1.554 63.658 62.100 0.007 0.000 1.134 94 T CB -0.151 68.719 68.868 0.004 0.000 0.884 94 T HN 0.186 nan 8.240 nan 0.000 0.479 95 D N 1.108 121.511 120.400 0.004 0.000 2.097 95 D HA -0.030 4.610 4.640 0.000 0.000 0.197 95 D C 2.299 178.601 176.300 0.003 0.000 0.984 95 D CA 0.890 54.894 54.000 0.005 0.000 0.826 95 D CB -0.200 40.603 40.800 0.006 0.000 0.973 95 D HN 0.255 nan 8.370 nan 0.000 0.460 96 R N 0.103 120.601 120.500 -0.003 0.000 2.083 96 R HA -0.109 4.231 4.340 0.000 0.000 0.237 96 R C 2.378 178.658 176.300 -0.032 0.000 1.137 96 R CA 1.149 57.240 56.100 -0.016 0.000 0.951 96 R CB -0.260 30.025 30.300 -0.024 0.000 0.851 96 R HN 0.164 nan 8.270 nan 0.000 0.434 97 M N -0.134 119.451 119.600 -0.024 0.000 2.065 97 M HA -0.199 4.281 4.480 0.000 0.000 0.259 97 M C 2.138 178.441 176.300 0.004 0.000 1.069 97 M CA 2.306 57.594 55.300 -0.019 0.000 1.110 97 M CB -0.211 32.403 32.600 0.023 0.000 1.328 97 M HN 0.284 nan 8.290 nan 0.000 0.405 98 A N 0.295 123.129 122.820 0.023 0.000 1.972 98 A HA -0.223 4.097 4.320 0.000 0.000 0.219 98 A C 2.153 179.750 177.584 0.022 0.000 1.169 98 A CA 1.952 54.009 52.037 0.033 0.000 0.635 98 A CB -0.825 18.192 19.000 0.028 0.000 0.810 98 A HN 0.696 nan 8.150 nan 0.000 0.446 99 R N -0.174 120.333 120.500 0.012 0.000 2.066 99 R HA -0.028 4.312 4.340 0.000 0.000 0.232 99 R C 1.861 178.169 176.300 0.013 0.000 1.131 99 R CA 1.522 57.631 56.100 0.015 0.000 0.955 99 R CB -0.409 29.901 30.300 0.017 0.000 0.851 99 R HN 0.490 nan 8.270 nan 0.000 0.432 100 L N 0.795 122.014 121.223 -0.007 0.000 2.093 100 L HA -0.156 4.184 4.340 0.000 0.000 0.208 100 L C 2.458 179.320 176.870 -0.013 0.000 1.085 100 L CA 0.963 55.792 54.840 -0.018 0.000 0.755 100 L CB -0.423 41.570 42.059 -0.111 0.000 0.904 100 L HN 0.261 nan 8.230 nan 0.000 0.435 101 L N -0.211 121.005 121.223 -0.011 0.000 2.079 101 L HA -0.153 4.187 4.340 0.000 0.000 0.210 101 L C 2.702 179.580 176.870 0.014 0.000 1.081 101 L CA 1.436 56.276 54.840 -0.000 0.000 0.752 101 L CB -1.144 40.941 42.059 0.044 0.000 0.896 101 L HN 0.305 nan 8.230 nan 0.000 0.433 102 G N -0.419 108.394 108.800 0.021 0.000 2.418 102 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 102 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 102 G C 1.457 176.370 174.900 0.022 0.000 1.158 102 G CA 0.705 45.819 45.100 0.022 0.000 0.771 102 G HN 0.450 nan 8.290 nan 0.000 0.545 103 E N -0.281 119.935 120.200 0.026 0.000 2.076 103 E HA 0.092 4.442 4.350 0.000 0.000 0.190 103 E C 2.311 178.928 176.600 0.029 0.000 0.979 103 E CA 0.550 56.969 56.400 0.032 0.000 0.807 103 E CB -0.037 29.692 29.700 0.049 0.000 0.761 103 E HN 0.397 nan 8.360 nan 0.000 0.454 104 L N 0.289 121.527 121.223 0.025 0.000 2.672 104 L HA 0.170 4.510 4.340 0.000 0.000 0.236 104 L C 0.390 177.258 176.870 -0.003 0.000 1.092 104 L CA -0.433 54.420 54.840 0.022 0.000 0.887 104 L CB 0.475 42.558 42.059 0.040 0.000 1.168 104 L HN 0.090 nan 8.230 nan 0.000 0.502 105 L N 0.691 121.907 121.223 -0.013 0.000 2.407 105 L HA 0.089 4.429 4.340 0.000 0.000 0.282 105 L C 0.847 177.712 176.870 -0.008 0.000 1.110 105 L CA 0.614 55.439 54.840 -0.024 0.000 0.863 105 L CB 1.020 43.065 42.059 -0.023 0.000 1.207 105 L HN -0.171 nan 8.230 nan 0.000 0.454 106 V N 2.865 122.771 119.914 -0.012 0.000 2.500 106 V HA 0.142 4.263 4.120 0.000 0.000 0.243 106 V C 0.899 176.992 176.094 -0.003 0.000 1.039 106 V CA 1.234 63.532 62.300 -0.004 0.000 1.053 106 V CB -0.159 31.661 31.823 -0.005 0.000 0.695 106 V HN 0.929 nan 8.190 nan 0.000 0.463 107 S N -1.048 114.648 115.700 -0.008 0.000 2.587 107 S HA 0.592 5.062 4.470 0.000 0.000 0.269 107 S C -0.614 173.983 174.600 -0.005 0.000 1.154 107 S CA -0.020 58.179 58.200 -0.002 0.000 0.824 107 S CB 2.137 65.337 63.200 -0.001 0.000 1.118 107 S HN 0.439 nan 8.310 nan 0.000 0.462 108 T N -1.103 113.457 114.554 0.010 0.000 2.907 108 T HA 0.891 5.241 4.350 0.000 0.000 0.290 108 T C -1.386 173.325 174.700 0.018 0.000 1.066 108 T CA -0.380 61.730 62.100 0.018 0.000 1.012 108 T CB 1.916 70.817 68.868 0.054 0.000 1.184 108 T HN 0.807 nan 8.240 nan 0.000 0.522 109 D N -0.975 119.439 120.400 0.023 0.000 2.764 109 D HA 0.369 5.009 4.640 0.000 0.000 0.293 109 D C -2.119 174.196 176.300 0.025 0.000 1.287 109 D CA -0.096 53.916 54.000 0.019 0.000 0.768 109 D CB 2.248 43.053 40.800 0.009 0.000 1.288 109 D HN 0.955 nan 8.370 nan 0.000 0.426 110 D N -1.064 119.348 120.400 0.021 0.000 2.623 110 D HA 0.477 5.117 4.640 0.000 0.000 0.241 110 D C -1.513 174.796 176.300 0.015 0.000 1.241 110 D CA -0.436 53.578 54.000 0.023 0.000 0.788 110 D CB 1.630 42.448 40.800 0.029 0.000 1.413 110 D HN 0.174 nan 8.370 nan 0.000 0.429 111 S N 0.501 116.209 115.700 0.014 0.000 2.626 111 S HA 0.587 5.057 4.470 0.000 0.000 0.275 111 S C 0.441 175.047 174.600 0.010 0.000 1.175 111 S CA 0.883 59.089 58.200 0.010 0.000 0.982 111 S CB 0.700 63.904 63.200 0.007 0.000 1.093 111 S HN 1.471 nan 8.310 nan 0.000 0.472 112 G N 5.194 113.999 108.800 0.009 0.000 2.583 112 G HA2 -0.342 3.618 3.960 0.000 0.000 0.292 112 G HA3 -0.342 3.618 3.960 0.000 0.000 0.292 112 G C 0.409 175.315 174.900 0.010 0.000 1.203 112 G CA 0.518 45.622 45.100 0.008 0.000 0.987 112 G HN 1.464 nan 8.290 nan 0.000 0.554 113 N N 1.264 119.970 118.700 0.010 0.000 2.434 113 N HA 0.190 4.930 4.740 0.000 0.000 0.196 113 N C 0.493 176.016 175.510 0.021 0.000 1.183 113 N CA 0.503 53.561 53.050 0.013 0.000 0.849 113 N CB -0.180 38.313 38.487 0.010 0.000 0.992 113 N HN 0.661 nan 8.380 nan 0.000 0.460 114 L N 0.280 121.517 121.223 0.022 0.000 2.341 114 L HA 0.721 5.061 4.340 0.000 0.000 0.278 114 L C -0.299 176.594 176.870 0.039 0.000 1.005 114 L CA -1.193 53.664 54.840 0.028 0.000 0.818 114 L CB 1.914 43.983 42.059 0.017 0.000 1.259 114 L HN -0.043 nan 8.230 nan 0.000 0.418 115 A N 3.230 126.086 122.820 0.060 0.000 2.304 115 A HA 0.753 5.073 4.320 0.000 0.000 0.323 115 A C -0.599 177.004 177.584 0.031 0.000 1.195 115 A CA -0.496 51.586 52.037 0.075 0.000 0.826 115 A CB 1.394 20.495 19.000 0.169 0.000 1.184 115 A HN 0.418 nan 8.150 nan 0.000 0.496 116 V N 3.873 123.795 119.914 0.013 0.000 2.347 116 V HA 0.352 4.472 4.120 0.000 0.000 0.280 116 V C -0.770 175.302 176.094 -0.036 0.000 1.021 116 V CA -0.414 61.876 62.300 -0.018 0.000 0.847 116 V CB 0.926 32.742 31.823 -0.013 0.000 0.990 116 V HN 0.712 nan 8.190 nan 0.000 0.444 117 L N 6.461 127.634 121.223 -0.082 0.000 2.317 117 L HA 0.667 5.007 4.340 0.000 0.000 0.281 117 L C 0.181 176.999 176.870 -0.086 0.000 1.024 117 L CA -0.407 54.367 54.840 -0.110 0.000 0.810 117 L CB 1.570 43.498 42.059 -0.219 0.000 1.240 117 L HN 0.475 nan 8.230 nan 0.000 0.427 118 R N 1.169 121.632 120.500 -0.061 0.000 2.460 118 R HA 0.778 5.119 4.340 0.000 0.000 0.303 118 R C -0.001 176.274 176.300 -0.041 0.000 0.968 118 R CA -0.553 55.521 56.100 -0.044 0.000 0.889 118 R CB 1.612 31.897 30.300 -0.026 0.000 1.123 118 R HN 0.793 nan 8.270 nan 0.000 0.455 119 T N -1.118 113.417 114.554 -0.031 0.000 2.858 119 T HA 0.687 5.037 4.350 0.000 0.000 0.285 119 T C -2.604 172.095 174.700 -0.001 0.000 1.052 119 T CA -2.290 59.801 62.100 -0.016 0.000 1.009 119 T CB 2.020 70.881 68.868 -0.012 0.000 1.241 119 T HN 0.149 nan 8.240 nan 0.000 0.542 120 P HA 0.360 nan 4.420 nan 0.000 0.272 120 P C -2.602 174.708 177.300 0.017 0.000 1.230 120 P CA -1.186 61.921 63.100 0.012 0.000 0.788 120 P CB -0.649 31.060 31.700 0.016 0.000 0.949 121 P HA -0.007 nan 4.420 nan 0.000 0.265 121 P C 1.025 178.342 177.300 0.029 0.000 1.187 121 P CA 1.406 64.518 63.100 0.020 0.000 0.766 121 P CB -0.017 31.691 31.700 0.013 0.000 0.820 122 G N 2.166 110.994 108.800 0.047 0.000 2.189 122 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 122 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 122 G C 0.985 175.934 174.900 0.082 0.000 0.975 122 G CA 0.462 45.597 45.100 0.059 0.000 0.644 122 G HN 0.728 nan 8.290 nan 0.000 0.537 123 A N -0.244 122.625 122.820 0.081 0.000 2.169 123 A HA 0.741 5.061 4.320 0.000 0.000 0.210 123 A C 2.549 180.214 177.584 0.135 0.000 1.168 123 A CA 1.538 53.643 52.037 0.114 0.000 0.813 123 A CB -0.369 18.684 19.000 0.088 0.000 0.861 123 A HN 1.619 nan 8.150 nan 0.000 0.481 124 A N -0.231 122.636 122.820 0.078 0.000 1.930 124 A HA -0.130 4.190 4.320 0.000 0.000 0.217 124 A C 1.851 179.420 177.584 -0.025 0.000 1.175 124 A CA 1.822 53.849 52.037 -0.018 0.000 0.627 124 A CB -0.803 18.135 19.000 -0.104 0.000 0.815 124 A HN 0.625 nan 8.150 nan 0.000 0.443 125 H N -2.959 116.139 119.070 0.048 0.000 2.389 125 H HA -0.104 4.452 4.556 0.000 0.000 0.299 125 H C 1.864 177.249 175.328 0.095 0.000 1.081 125 H CA 2.004 58.084 56.048 0.054 0.000 1.345 125 H CB -0.247 29.549 29.762 0.056 0.000 1.393 125 H HN 0.647 nan 8.280 nan 0.000 0.520 126 Y N 0.576 120.941 120.300 0.108 0.000 2.184 126 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 126 Y C 2.249 178.159 175.900 0.016 0.000 1.129 126 Y CA 0.842 58.973 58.100 0.052 0.000 1.144 126 Y CB -0.623 37.859 38.460 0.036 0.000 0.995 126 Y HN 0.185 nan 8.280 nan 0.000 0.513 127 L N 0.876 122.048 121.223 -0.085 0.000 1.989 127 L HA -0.114 4.226 4.340 0.000 0.000 0.211 127 L C 2.501 179.274 176.870 -0.161 0.000 1.071 127 L CA 2.357 57.090 54.840 -0.179 0.000 0.749 127 L CB -1.563 40.433 42.059 -0.105 0.000 0.890 127 L HN 0.266 nan 8.230 nan 0.000 0.431 128 A N -0.903 121.850 122.820 -0.111 0.000 1.917 128 A HA -0.296 4.024 4.320 0.000 0.000 0.219 128 A C 2.519 180.062 177.584 -0.069 0.000 1.182 128 A CA 2.664 54.640 52.037 -0.102 0.000 0.633 128 A CB -1.273 17.669 19.000 -0.097 0.000 0.819 128 A HN 0.705 nan 8.150 nan 0.000 0.448 129 S N -0.294 115.377 115.700 -0.048 0.000 2.406 129 S HA 0.166 4.637 4.470 0.000 0.000 0.228 129 S C 2.076 176.634 174.600 -0.070 0.000 1.020 129 S CA 1.214 59.396 58.200 -0.029 0.000 0.965 129 S CB -0.557 62.655 63.200 0.021 0.000 0.798 129 S HN 0.919 nan 8.310 nan 0.000 0.488 130 A N 2.450 125.180 122.820 -0.150 0.000 1.858 130 A HA 0.048 4.368 4.320 0.000 0.000 0.216 130 A C 2.200 179.742 177.584 -0.069 0.000 1.190 130 A CA 1.589 53.538 52.037 -0.148 0.000 0.617 130 A CB -0.998 17.856 19.000 -0.243 0.000 0.827 130 A HN 0.596 nan 8.150 nan 0.000 0.443 131 I N 0.030 120.564 120.570 -0.059 0.000 2.151 131 I HA -0.321 3.849 4.170 0.000 0.000 0.243 131 I C 2.051 178.183 176.117 0.024 0.000 1.080 131 I CA 1.778 63.084 61.300 0.011 0.000 1.339 131 I CB -0.663 37.331 38.000 -0.010 0.000 1.039 131 I HN 0.273 nan 8.210 nan 0.000 0.409 132 D N 0.790 121.190 120.400 0.001 0.000 2.092 132 D HA -0.164 4.476 4.640 0.000 0.000 0.193 132 D C 2.333 178.638 176.300 0.008 0.000 0.994 132 D CA 1.308 55.313 54.000 0.009 0.000 0.828 132 D CB -0.344 40.459 40.800 0.005 0.000 0.963 132 D HN 0.274 nan 8.370 nan 0.000 0.450 133 R N 0.418 120.917 120.500 -0.002 0.000 2.159 133 R HA -0.021 4.319 4.340 0.000 0.000 0.237 133 R C 2.079 178.380 176.300 0.002 0.000 1.131 133 R CA 0.980 57.079 56.100 -0.001 0.000 0.982 133 R CB -0.169 30.127 30.300 -0.008 0.000 0.868 133 R HN 0.102 nan 8.270 nan 0.000 0.453 134 A N 0.986 123.810 122.820 0.007 0.000 2.066 134 A HA 0.177 4.498 4.320 0.000 0.000 0.218 134 A C 1.219 178.812 177.584 0.015 0.000 1.157 134 A CA 0.749 52.794 52.037 0.013 0.000 0.670 134 A CB -0.057 18.958 19.000 0.026 0.000 0.804 134 A HN 0.328 nan 8.150 nan 0.000 0.453 135 A N -1.099 121.732 122.820 0.018 0.000 2.519 135 A HA -0.129 4.191 4.320 0.000 0.000 0.297 135 A C 0.133 177.723 177.584 0.010 0.000 1.472 135 A CA 0.726 52.772 52.037 0.014 0.000 0.739 135 A CB -2.473 16.532 19.000 0.008 0.000 1.096 135 A HN 0.574 nan 8.150 nan 0.000 0.414 136 L N 0.509 121.741 121.223 0.015 0.000 2.455 136 L HA 0.151 4.491 4.340 0.000 0.000 0.272 136 L C -0.159 176.707 176.870 -0.008 0.000 1.174 136 L CA -1.152 53.685 54.840 -0.004 0.000 0.869 136 L CB 0.258 42.307 42.059 -0.017 0.000 1.130 136 L HN 0.353 nan 8.230 nan 0.000 0.474 137 P HA -0.209 nan 4.420 nan 0.000 0.219 137 P C 0.951 178.239 177.300 -0.019 0.000 1.146 137 P CA 1.145 64.236 63.100 -0.015 0.000 0.808 137 P CB 0.099 31.788 31.700 -0.018 0.000 0.779 138 Q N -0.206 119.574 119.800 -0.033 0.000 2.451 138 Q HA 0.057 4.397 4.340 0.000 0.000 0.206 138 Q C 0.299 176.287 176.000 -0.020 0.000 0.947 138 Q CA 0.536 56.317 55.803 -0.038 0.000 0.937 138 Q CB -0.433 28.264 28.738 -0.070 0.000 1.025 138 Q HN 0.088 nan 8.270 nan 0.000 0.511 139 V N 1.873 121.786 119.914 -0.002 0.000 2.394 139 V HA 0.095 4.215 4.120 0.000 0.000 0.282 139 V C 1.211 177.321 176.094 0.027 0.000 1.031 139 V CA -0.386 61.935 62.300 0.034 0.000 0.881 139 V CB 1.718 33.586 31.823 0.074 0.000 0.982 139 V HN 0.012 nan 8.190 nan 0.000 0.451 140 V N 3.570 123.500 119.914 0.027 0.000 2.599 140 V HA 0.426 4.546 4.120 0.000 0.000 0.245 140 V C 1.055 177.161 176.094 0.021 0.000 1.046 140 V CA 1.506 63.818 62.300 0.020 0.000 1.065 140 V CB -0.175 31.657 31.823 0.015 0.000 0.703 140 V HN 1.044 nan 8.190 nan 0.000 0.464 141 G N -0.588 108.228 108.800 0.027 0.000 2.328 141 G HA2 0.503 4.464 3.960 0.000 0.000 0.295 141 G HA3 0.503 4.464 3.960 0.000 0.000 0.295 141 G C -0.922 173.989 174.900 0.019 0.000 1.413 141 G CA 0.170 45.283 45.100 0.021 0.000 0.817 141 G HN 0.279 nan 8.290 nan 0.000 0.546 142 T N -1.901 112.656 114.554 0.005 0.000 2.903 142 T HA 0.781 5.131 4.350 0.000 0.000 0.299 142 T C -0.941 173.744 174.700 -0.026 0.000 1.093 142 T CA -0.812 61.279 62.100 -0.015 0.000 1.002 142 T CB 1.952 70.801 68.868 -0.032 0.000 1.127 142 T HN 0.784 nan 8.240 nan 0.000 0.488 143 I N 1.485 122.029 120.570 -0.044 0.000 2.533 143 I HA 0.640 4.810 4.170 0.000 0.000 0.290 143 I C -0.090 175.962 176.117 -0.108 0.000 1.056 143 I CA -1.025 60.241 61.300 -0.058 0.000 1.057 143 I CB 1.654 39.631 38.000 -0.038 0.000 1.240 143 I HN 1.065 nan 8.210 nan 0.000 0.423 144 A N 4.126 126.838 122.820 -0.179 0.000 2.337 144 A HA 0.878 5.198 4.320 0.000 0.000 0.329 144 A C 0.188 177.553 177.584 -0.366 0.000 1.146 144 A CA -0.266 51.578 52.037 -0.321 0.000 0.800 144 A CB 1.530 20.216 19.000 -0.522 0.000 1.220 144 A HN 0.872 nan 8.150 nan 0.000 0.472 145 G N 0.055 108.700 108.800 -0.258 0.000 2.849 145 G HA2 0.376 4.336 3.960 0.000 0.000 0.174 145 G HA3 0.376 4.336 3.960 0.000 0.000 0.174 145 G C 0.402 175.226 174.900 -0.127 0.000 1.370 145 G CA 0.611 45.624 45.100 -0.146 0.000 1.040 145 G HN 0.649 nan 8.290 nan 0.000 0.582 146 D N -0.720 119.691 120.400 0.019 0.000 2.097 146 D HA -0.078 4.562 4.640 0.000 0.000 0.197 146 D C 1.245 177.564 176.300 0.032 0.000 0.984 146 D CA 1.752 55.800 54.000 0.078 0.000 0.826 146 D CB 0.201 41.041 40.800 0.066 0.000 0.973 146 D HN 0.329 nan 8.370 nan 0.000 0.460 147 D N -1.656 118.741 120.400 -0.005 0.000 2.582 147 D HA 0.108 4.748 4.640 0.000 0.000 0.246 147 D C -0.645 175.632 176.300 -0.038 0.000 1.334 147 D CA -0.167 53.826 54.000 -0.013 0.000 0.805 147 D CB 0.102 40.901 40.800 -0.002 0.000 1.087 147 D HN -0.073 nan 8.370 nan 0.000 0.499 148 T N 0.869 115.386 114.554 -0.062 0.000 2.921 148 T HA 0.573 4.923 4.350 0.000 0.000 0.297 148 T C -0.324 174.312 174.700 -0.105 0.000 1.013 148 T CA -0.496 61.562 62.100 -0.071 0.000 0.990 148 T CB 1.813 70.650 68.868 -0.052 0.000 1.023 148 T HN 0.026 nan 8.240 nan 0.000 0.447 149 I N 3.047 123.551 120.570 -0.110 0.000 2.436 149 I HA 0.457 4.627 4.170 0.000 0.000 0.289 149 I C -0.894 175.165 176.117 -0.097 0.000 1.010 149 I CA -1.033 60.191 61.300 -0.127 0.000 1.098 149 I CB 1.816 39.715 38.000 -0.167 0.000 1.266 149 I HN 0.318 nan 8.210 nan 0.000 0.434 150 L N 8.096 129.274 121.223 -0.075 0.000 2.257 150 L HA 0.500 4.840 4.340 0.000 0.000 0.290 150 L C -0.552 176.300 176.870 -0.031 0.000 1.044 150 L CA -0.177 54.637 54.840 -0.043 0.000 0.810 150 L CB 1.210 43.251 42.059 -0.031 0.000 1.193 150 L HN 0.343 nan 8.230 nan 0.000 0.425 151 V N 5.825 125.737 119.914 -0.004 0.000 2.417 151 V HA 0.415 4.535 4.120 0.000 0.000 0.291 151 V C -0.209 175.921 176.094 0.060 0.000 1.024 151 V CA -0.855 61.471 62.300 0.043 0.000 0.861 151 V CB 1.644 33.537 31.823 0.116 0.000 0.985 151 V HN 0.425 nan 8.190 nan 0.000 0.436 152 V N 4.470 124.413 119.914 0.048 0.000 2.364 152 V HA 0.579 4.699 4.120 0.000 0.000 0.272 152 V C 0.778 176.897 176.094 0.042 0.000 1.036 152 V CA -0.400 61.921 62.300 0.036 0.000 0.880 152 V CB 1.218 33.054 31.823 0.022 0.000 0.991 152 V HN 1.001 nan 8.190 nan 0.000 0.460 153 A N 5.477 128.319 122.820 0.037 0.000 2.401 153 A HA 0.477 4.797 4.320 0.000 0.000 0.259 153 A C 0.481 178.071 177.584 0.011 0.000 1.103 153 A CA -0.372 51.679 52.037 0.024 0.000 0.789 153 A CB 0.110 19.120 19.000 0.017 0.000 1.035 153 A HN 0.876 nan 8.150 nan 0.000 0.491 154 R N 2.424 122.926 120.500 0.004 0.000 2.316 154 R HA 0.129 4.469 4.340 0.000 0.000 0.314 154 R C -0.369 175.928 176.300 -0.005 0.000 1.069 154 R CA -0.081 56.019 56.100 -0.001 0.000 0.959 154 R CB 0.212 30.509 30.300 -0.004 0.000 0.987 154 R HN 0.819 nan 8.270 nan 0.000 0.446 155 E N 5.366 125.564 120.200 -0.003 0.000 2.502 155 E HA -0.066 4.285 4.350 0.000 0.000 0.261 155 E C -1.513 175.082 176.600 -0.008 0.000 0.974 155 E CA -0.826 55.571 56.400 -0.005 0.000 0.936 155 E CB 0.618 30.317 29.700 -0.003 0.000 0.926 155 E HN 0.557 nan 8.360 nan 0.000 0.459 156 P HA 0.043 nan 4.420 nan 0.000 0.268 156 P C -0.334 176.959 177.300 -0.011 0.000 1.329 156 P CA -0.083 63.011 63.100 -0.009 0.000 0.899 156 P CB 0.442 32.137 31.700 -0.009 0.000 1.378 157 T N 1.560 116.105 114.554 -0.016 0.000 2.928 157 T HA 0.234 4.584 4.350 0.000 0.000 0.305 157 T C 0.839 175.531 174.700 -0.013 0.000 1.035 157 T CA 0.485 62.572 62.100 -0.021 0.000 1.145 157 T CB 0.434 69.282 68.868 -0.033 0.000 0.963 157 T HN 0.271 nan 8.240 nan 0.000 0.545 158 T N 0.163 114.710 114.554 -0.012 0.000 2.897 158 T HA 0.523 4.873 4.350 0.000 0.000 0.278 158 T C 1.792 176.495 174.700 0.005 0.000 0.981 158 T CA -0.402 61.697 62.100 -0.002 0.000 0.973 158 T CB 1.168 70.035 68.868 -0.001 0.000 1.092 158 T HN 0.485 nan 8.240 nan 0.000 0.543 159 G N -0.089 108.721 108.800 0.016 0.000 2.422 159 G HA2 0.011 3.971 3.960 0.000 0.000 0.218 159 G HA3 0.011 3.971 3.960 0.000 0.000 0.218 159 G C 1.728 176.648 174.900 0.035 0.000 1.146 159 G CA 0.746 45.865 45.100 0.033 0.000 0.769 159 G HN 1.064 nan 8.290 nan 0.000 0.547 160 A N 0.535 123.367 122.820 0.020 0.000 1.902 160 A HA -0.103 4.217 4.320 0.000 0.000 0.217 160 A C 2.332 179.920 177.584 0.007 0.000 1.181 160 A CA 1.946 53.994 52.037 0.017 0.000 0.623 160 A CB -0.440 18.566 19.000 0.010 0.000 0.818 160 A HN 0.454 nan 8.150 nan 0.000 0.443 161 Q N -1.264 118.531 119.800 -0.008 0.000 2.167 161 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 161 Q C 2.017 177.979 176.000 -0.064 0.000 0.970 161 Q CA 1.292 57.076 55.803 -0.032 0.000 0.855 161 Q CB -0.243 28.474 28.738 -0.035 0.000 0.911 161 Q HN 0.567 nan 8.270 nan 0.000 0.438 162 L N 0.341 121.534 121.223 -0.051 0.000 2.044 162 L HA -0.031 4.309 4.340 0.000 0.000 0.205 162 L C 2.193 179.037 176.870 -0.043 0.000 1.075 162 L CA 1.741 56.514 54.840 -0.111 0.000 0.747 162 L CB -0.758 41.293 42.059 -0.013 0.000 0.903 162 L HN 0.118 nan 8.230 nan 0.000 0.435 163 A N -0.545 122.346 122.820 0.118 0.000 1.917 163 A HA -0.174 4.146 4.320 0.000 0.000 0.219 163 A C 2.315 179.966 177.584 0.111 0.000 1.182 163 A CA 1.839 53.990 52.037 0.190 0.000 0.633 163 A CB -1.603 17.467 19.000 0.117 0.000 0.819 163 A HN 0.527 nan 8.150 nan 0.000 0.448 164 G N -1.100 107.718 108.800 0.031 0.000 2.418 164 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 164 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 164 G C 1.587 176.476 174.900 -0.019 0.000 1.158 164 G CA 1.166 46.272 45.100 0.009 0.000 0.771 164 G HN 0.404 nan 8.290 nan 0.000 0.545 165 M N -0.147 119.397 119.600 -0.095 0.000 2.082 165 M HA -0.061 4.419 4.480 0.000 0.000 0.258 165 M C 2.329 178.543 176.300 -0.143 0.000 1.069 165 M CA 1.536 56.731 55.300 -0.176 0.000 1.102 165 M CB -0.600 31.806 32.600 -0.324 0.000 1.336 165 M HN 0.216 nan 8.290 nan 0.000 0.404 166 F N 0.946 120.889 119.950 -0.011 0.000 2.171 166 F HA -0.155 4.372 4.527 0.000 0.000 0.300 166 F C 2.428 178.222 175.800 -0.010 0.000 1.090 166 F CA 1.471 59.464 58.000 -0.012 0.000 1.293 166 F CB -0.853 38.138 39.000 -0.014 0.000 1.013 166 F HN 0.308 nan 8.300 nan 0.000 0.486 167 E N 0.115 120.418 120.200 0.171 0.000 2.072 167 E HA -0.197 4.153 4.350 0.000 0.000 0.191 167 E C 1.256 177.892 176.600 0.060 0.000 0.985 167 E CA 1.256 57.713 56.400 0.095 0.000 0.801 167 E CB -0.414 29.327 29.700 0.067 0.000 0.750 167 E HN 0.536 nan 8.360 nan 0.000 0.452 168 N N 0.258 118.981 118.700 0.038 0.000 2.627 168 N HA -0.075 4.665 4.740 0.000 0.000 0.196 168 N C 0.868 176.391 175.510 0.022 0.000 1.268 168 N CA -0.171 52.890 53.050 0.019 0.000 0.904 168 N CB 0.247 38.734 38.487 0.000 0.000 1.016 168 N HN 0.020 nan 8.380 nan 0.000 0.448 169 L N 0.282 121.531 121.223 0.043 0.000 2.642 169 L HA 0.226 4.566 4.340 0.000 0.000 0.233 169 L C 0.723 177.619 176.870 0.043 0.000 1.077 169 L CA 0.324 55.190 54.840 0.043 0.000 0.879 169 L CB 0.196 42.294 42.059 0.066 0.000 1.151 169 L HN -0.038 nan 8.230 nan 0.000 0.495 170 R N 0.000 120.528 120.500 0.047 0.000 2.786 170 R HA 0.000 4.340 4.340 0.000 0.000 0.208 170 R CA 0.000 56.121 56.100 0.035 0.000 0.921 170 R CB 0.000 30.320 30.300 0.033 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535