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_C 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 0.000 174.900 174.900 0.001 0.000 0.000 93 G CA 0.000 45.100 45.100 0.001 0.000 0.000 94 T N -0.361 114.196 114.554 0.005 0.000 2.867 94 T HA 0.019 4.369 4.350 -0.000 0.000 0.268 94 T C 1.581 176.286 174.700 0.008 0.000 1.057 94 T CA 1.988 64.094 62.100 0.010 0.000 1.136 94 T CB -0.186 68.687 68.868 0.009 0.000 0.874 94 T HN 0.144 nan 8.240 nan 0.000 0.466 95 D N 1.338 121.741 120.400 0.004 0.000 2.117 95 D HA -0.048 4.592 4.640 -0.000 0.000 0.198 95 D C 2.298 178.597 176.300 -0.001 0.000 0.982 95 D CA 0.959 54.962 54.000 0.004 0.000 0.828 95 D CB -0.281 40.521 40.800 0.004 0.000 0.967 95 D HN 0.440 nan 8.370 nan 0.000 0.464 96 R N 0.490 120.985 120.500 -0.007 0.000 2.083 96 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 96 R C 2.370 178.644 176.300 -0.043 0.000 1.137 96 R CA 1.213 57.300 56.100 -0.022 0.000 0.951 96 R CB -0.308 29.977 30.300 -0.025 0.000 0.851 96 R HN 0.117 nan 8.270 nan 0.000 0.434 97 M N 0.237 119.817 119.600 -0.034 0.000 2.073 97 M HA -0.206 4.274 4.480 -0.000 0.000 0.258 97 M C 2.197 178.493 176.300 -0.007 0.000 1.070 97 M CA 2.322 57.603 55.300 -0.032 0.000 1.103 97 M CB -0.330 32.277 32.600 0.012 0.000 1.321 97 M HN 0.341 nan 8.290 nan 0.000 0.405 98 A N 0.734 123.564 122.820 0.016 0.000 1.903 98 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 98 A C 2.215 179.806 177.584 0.011 0.000 1.191 98 A CA 2.395 54.447 52.037 0.025 0.000 0.638 98 A CB -1.038 17.975 19.000 0.021 0.000 0.823 98 A HN 0.715 nan 8.150 nan 0.000 0.451 99 R N -0.402 120.098 120.500 0.000 0.000 2.081 99 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 99 R C 2.021 178.317 176.300 -0.007 0.000 1.131 99 R CA 1.649 57.749 56.100 0.001 0.000 0.960 99 R CB -0.406 29.896 30.300 0.004 0.000 0.856 99 R HN 0.526 nan 8.270 nan 0.000 0.436 100 L N 0.693 121.893 121.223 -0.038 0.000 2.093 100 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 100 L C 2.465 179.306 176.870 -0.049 0.000 1.085 100 L CA 0.960 55.760 54.840 -0.066 0.000 0.755 100 L CB -0.348 41.601 42.059 -0.184 0.000 0.904 100 L HN 0.272 nan 8.230 nan 0.000 0.435 101 L N -0.424 120.776 121.223 -0.039 0.000 2.042 101 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 101 L C 2.685 179.554 176.870 -0.002 0.000 1.076 101 L CA 1.440 56.266 54.840 -0.024 0.000 0.749 101 L CB -1.147 40.925 42.059 0.023 0.000 0.893 101 L HN 0.312 nan 8.230 nan 0.000 0.432 102 G N -0.416 108.389 108.800 0.008 0.000 2.440 102 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 102 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 102 G C 1.452 176.360 174.900 0.013 0.000 1.154 102 G CA 0.782 45.890 45.100 0.013 0.000 0.767 102 G HN 0.448 nan 8.290 nan 0.000 0.552 103 E N -0.420 119.788 120.200 0.014 0.000 2.112 103 E HA 0.114 4.464 4.350 -0.000 0.000 0.190 103 E C 2.297 178.909 176.600 0.021 0.000 0.979 103 E CA 0.456 56.870 56.400 0.024 0.000 0.814 103 E CB 0.013 29.738 29.700 0.041 0.000 0.762 103 E HN 0.417 nan 8.360 nan 0.000 0.460 104 L N 0.107 121.336 121.223 0.010 0.000 2.642 104 L HA 0.176 4.516 4.340 -0.000 0.000 0.233 104 L C 0.387 177.248 176.870 -0.014 0.000 1.077 104 L CA -0.406 54.439 54.840 0.008 0.000 0.879 104 L CB 0.463 42.531 42.059 0.015 0.000 1.151 104 L HN 0.082 nan 8.230 nan 0.000 0.495 105 L N 0.768 121.977 121.223 -0.024 0.000 2.407 105 L HA 0.105 4.445 4.340 -0.000 0.000 0.282 105 L C 0.904 177.767 176.870 -0.013 0.000 1.110 105 L CA 0.542 55.362 54.840 -0.033 0.000 0.863 105 L CB 0.981 43.020 42.059 -0.033 0.000 1.207 105 L HN -0.164 nan 8.230 nan 0.000 0.454 106 V N 2.844 122.749 119.914 -0.015 0.000 2.346 106 V HA 0.048 4.168 4.120 -0.000 0.000 0.244 106 V C 1.019 177.112 176.094 -0.002 0.000 1.037 106 V CA 1.413 63.709 62.300 -0.006 0.000 1.029 106 V CB -0.420 31.399 31.823 -0.007 0.000 0.663 106 V HN 0.928 nan 8.190 nan 0.000 0.454 107 S N -1.075 114.621 115.700 -0.006 0.000 2.596 107 S HA 0.644 5.114 4.470 -0.000 0.000 0.270 107 S C -0.614 173.987 174.600 0.002 0.000 1.155 107 S CA -0.050 58.151 58.200 0.002 0.000 0.827 107 S CB 2.274 65.475 63.200 0.001 0.000 1.130 107 S HN 0.489 nan 8.310 nan 0.000 0.467 108 T N -1.254 113.309 114.554 0.016 0.000 2.906 108 T HA 0.840 5.190 4.350 -0.000 0.000 0.295 108 T C -1.480 173.236 174.700 0.026 0.000 1.075 108 T CA -0.397 61.720 62.100 0.028 0.000 1.005 108 T CB 2.033 70.942 68.868 0.069 0.000 1.136 108 T HN 0.749 nan 8.240 nan 0.000 0.498 109 D N -0.542 119.875 120.400 0.029 0.000 2.692 109 D HA 0.444 5.084 4.640 -0.000 0.000 0.303 109 D C -1.919 174.398 176.300 0.028 0.000 1.278 109 D CA -0.085 53.929 54.000 0.023 0.000 0.852 109 D CB 2.579 43.386 40.800 0.011 0.000 1.375 109 D HN 0.936 nan 8.370 nan 0.000 0.453 110 D N -1.164 119.249 120.400 0.022 0.000 2.622 110 D HA 0.460 5.100 4.640 -0.000 0.000 0.255 110 D C -1.576 174.734 176.300 0.015 0.000 1.246 110 D CA -0.365 53.649 54.000 0.023 0.000 0.795 110 D CB 1.620 42.437 40.800 0.027 0.000 1.369 110 D HN 0.173 nan 8.370 nan 0.000 0.425 111 S N -0.048 115.661 115.700 0.015 0.000 2.605 111 S HA 0.563 5.033 4.470 -0.000 0.000 0.279 111 S C 0.335 174.941 174.600 0.010 0.000 1.166 111 S CA 0.898 59.104 58.200 0.010 0.000 0.975 111 S CB 0.511 63.716 63.200 0.008 0.000 1.111 111 S HN 1.471 nan 8.310 nan 0.000 0.465 112 G N 5.185 113.990 108.800 0.008 0.000 2.583 112 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.292 112 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.292 112 G C 0.379 175.285 174.900 0.009 0.000 1.203 112 G CA 0.564 45.668 45.100 0.007 0.000 0.987 112 G HN 1.484 nan 8.290 nan 0.000 0.554 113 N N 1.322 120.028 118.700 0.010 0.000 2.485 113 N HA 0.186 4.926 4.740 -0.000 0.000 0.199 113 N C 0.412 175.934 175.510 0.020 0.000 1.236 113 N CA 0.510 53.568 53.050 0.012 0.000 0.852 113 N CB -0.210 38.283 38.487 0.010 0.000 1.018 113 N HN 0.646 nan 8.380 nan 0.000 0.457 114 L N 0.276 121.512 121.223 0.022 0.000 2.356 114 L HA 0.680 5.020 4.340 -0.000 0.000 0.277 114 L C -0.361 176.531 176.870 0.038 0.000 0.996 114 L CA -1.149 53.707 54.840 0.027 0.000 0.822 114 L CB 1.896 43.965 42.059 0.017 0.000 1.256 114 L HN -0.009 nan 8.230 nan 0.000 0.413 115 A N 3.563 126.419 122.820 0.060 0.000 2.292 115 A HA 0.739 5.059 4.320 -0.000 0.000 0.319 115 A C -0.544 177.064 177.584 0.040 0.000 1.206 115 A CA -0.463 51.621 52.037 0.078 0.000 0.835 115 A CB 1.272 20.376 19.000 0.173 0.000 1.164 115 A HN 0.416 nan 8.150 nan 0.000 0.505 116 V N 4.198 124.125 119.914 0.023 0.000 2.357 116 V HA 0.359 4.479 4.120 -0.000 0.000 0.284 116 V C -0.252 175.830 176.094 -0.021 0.000 1.018 116 V CA -0.207 62.089 62.300 -0.008 0.000 0.841 116 V CB 0.887 32.706 31.823 -0.007 0.000 0.991 116 V HN 0.741 nan 8.190 nan 0.000 0.437 117 L N 5.634 126.818 121.223 -0.064 0.000 2.317 117 L HA 0.668 5.008 4.340 -0.000 0.000 0.281 117 L C 0.113 176.937 176.870 -0.077 0.000 1.024 117 L CA -0.674 54.111 54.840 -0.091 0.000 0.810 117 L CB 1.613 43.556 42.059 -0.194 0.000 1.240 117 L HN 0.528 nan 8.230 nan 0.000 0.427 118 R N 1.069 121.535 120.500 -0.056 0.000 2.514 118 R HA 0.632 4.972 4.340 -0.000 0.000 0.301 118 R C -0.273 176.001 176.300 -0.043 0.000 0.962 118 R CA -0.541 55.533 56.100 -0.044 0.000 0.882 118 R CB 2.240 32.525 30.300 -0.026 0.000 1.143 118 R HN 0.756 nan 8.270 nan 0.000 0.452 119 T N -0.616 113.915 114.554 -0.038 0.000 2.888 119 T HA 0.581 4.931 4.350 -0.000 0.000 0.288 119 T C -2.653 172.042 174.700 -0.009 0.000 1.063 119 T CA -2.462 59.624 62.100 -0.024 0.000 1.010 119 T CB 1.938 70.791 68.868 -0.025 0.000 1.214 119 T HN 0.177 nan 8.240 nan 0.000 0.533 120 P HA 0.299 nan 4.420 nan 0.000 0.272 120 P C -2.523 174.784 177.300 0.012 0.000 1.223 120 P CA -1.220 61.885 63.100 0.008 0.000 0.784 120 P CB -0.547 31.162 31.700 0.015 0.000 0.923 121 P HA -0.007 nan 4.420 nan 0.000 0.265 121 P C 0.910 178.225 177.300 0.025 0.000 1.193 121 P CA 1.009 64.118 63.100 0.015 0.000 0.765 121 P CB 0.163 31.870 31.700 0.012 0.000 0.823 122 G N 2.406 111.231 108.800 0.041 0.000 2.225 122 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 122 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 122 G C 0.835 175.780 174.900 0.076 0.000 0.988 122 G CA 0.320 45.453 45.100 0.055 0.000 0.625 122 G HN 0.766 nan 8.290 nan 0.000 0.527 123 A N -0.088 122.775 122.820 0.071 0.000 2.348 123 A HA 0.801 5.121 4.320 -0.000 0.000 0.224 123 A C 2.362 180.004 177.584 0.096 0.000 1.227 123 A CA 1.464 53.566 52.037 0.109 0.000 0.885 123 A CB -0.256 18.802 19.000 0.096 0.000 0.933 123 A HN 1.625 nan 8.150 nan 0.000 0.506 124 A N -0.305 122.531 122.820 0.026 0.000 1.873 124 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 124 A C 1.986 179.522 177.584 -0.081 0.000 1.186 124 A CA 1.508 53.501 52.037 -0.074 0.000 0.616 124 A CB -0.906 17.995 19.000 -0.164 0.000 0.823 124 A HN 0.597 nan 8.150 nan 0.000 0.442 125 H N -2.416 116.680 119.070 0.042 0.000 2.352 125 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 125 H C 2.037 177.423 175.328 0.097 0.000 1.097 125 H CA 2.191 58.270 56.048 0.052 0.000 1.311 125 H CB -0.466 29.327 29.762 0.051 0.000 1.377 125 H HN 0.659 nan 8.280 nan 0.000 0.504 126 Y N 1.258 121.613 120.300 0.092 0.000 2.133 126 Y HA -0.180 4.370 4.550 -0.000 0.000 0.287 126 Y C 2.562 178.466 175.900 0.007 0.000 1.134 126 Y CA 0.934 59.059 58.100 0.042 0.000 1.133 126 Y CB -0.730 37.747 38.460 0.029 0.000 0.987 126 Y HN 0.058 nan 8.280 nan 0.000 0.502 127 L N 0.735 121.897 121.223 -0.101 0.000 2.012 127 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 127 L C 2.482 179.248 176.870 -0.173 0.000 1.073 127 L CA 2.306 57.019 54.840 -0.210 0.000 0.748 127 L CB -1.492 40.478 42.059 -0.149 0.000 0.891 127 L HN 0.271 nan 8.230 nan 0.000 0.431 128 A N -0.942 121.809 122.820 -0.114 0.000 1.908 128 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 128 A C 2.505 180.052 177.584 -0.060 0.000 1.181 128 A CA 2.409 54.388 52.037 -0.098 0.000 0.627 128 A CB -1.213 17.738 19.000 -0.082 0.000 0.818 128 A HN 0.688 nan 8.150 nan 0.000 0.445 129 S N 0.222 115.904 115.700 -0.030 0.000 2.368 129 S HA -0.002 4.468 4.470 -0.000 0.000 0.225 129 S C 2.125 176.693 174.600 -0.052 0.000 1.030 129 S CA 1.485 59.680 58.200 -0.009 0.000 0.999 129 S CB -0.780 62.449 63.200 0.048 0.000 0.844 129 S HN 0.969 nan 8.310 nan 0.000 0.459 130 A N 1.894 124.637 122.820 -0.129 0.000 1.902 130 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 130 A C 2.234 179.774 177.584 -0.075 0.000 1.181 130 A CA 1.433 53.388 52.037 -0.136 0.000 0.623 130 A CB -0.868 17.983 19.000 -0.249 0.000 0.818 130 A HN 0.585 nan 8.150 nan 0.000 0.443 131 I N -0.272 120.252 120.570 -0.078 0.000 2.127 131 I HA -0.278 3.891 4.170 -0.000 0.000 0.241 131 I C 2.205 178.328 176.117 0.010 0.000 1.075 131 I CA 1.632 62.919 61.300 -0.021 0.000 1.334 131 I CB -0.474 37.484 38.000 -0.070 0.000 1.040 131 I HN 0.309 nan 8.210 nan 0.000 0.405 132 D N 0.612 121.008 120.400 -0.005 0.000 2.137 132 D HA -0.272 4.367 4.640 -0.000 0.000 0.189 132 D C 2.219 178.525 176.300 0.010 0.000 0.998 132 D CA 1.702 55.707 54.000 0.008 0.000 0.839 132 D CB -0.240 40.563 40.800 0.005 0.000 0.962 132 D HN 0.127 nan 8.370 nan 0.000 0.446 133 R N 1.010 121.511 120.500 0.002 0.000 2.159 133 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 133 R C 1.861 178.165 176.300 0.006 0.000 1.131 133 R CA 1.671 57.773 56.100 0.003 0.000 0.982 133 R CB -0.517 29.782 30.300 -0.002 0.000 0.868 133 R HN 0.111 nan 8.270 nan 0.000 0.453 134 A N 0.231 123.057 122.820 0.010 0.000 2.066 134 A HA 0.296 4.616 4.320 -0.000 0.000 0.218 134 A C 1.205 178.801 177.584 0.020 0.000 1.157 134 A CA 0.791 52.838 52.037 0.017 0.000 0.670 134 A CB -0.566 18.452 19.000 0.030 0.000 0.804 134 A HN 0.705 nan 8.150 nan 0.000 0.453 135 A N -1.093 121.741 122.820 0.023 0.000 2.362 135 A HA -0.131 4.189 4.320 -0.000 0.000 0.290 135 A C 0.143 177.738 177.584 0.019 0.000 1.441 135 A CA 0.792 52.842 52.037 0.021 0.000 0.743 135 A CB -2.426 16.582 19.000 0.014 0.000 1.125 135 A HN 0.604 nan 8.150 nan 0.000 0.378 136 L N -0.073 121.167 121.223 0.027 0.000 2.456 136 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 136 L C -0.715 176.157 176.870 0.003 0.000 1.189 136 L CA -1.509 53.337 54.840 0.010 0.000 0.846 136 L CB 0.213 42.275 42.059 0.005 0.000 1.111 136 L HN 0.205 nan 8.230 nan 0.000 0.475 137 P HA -0.157 nan 4.420 nan 0.000 0.219 137 P C 0.663 177.957 177.300 -0.010 0.000 1.146 137 P CA 1.078 64.172 63.100 -0.009 0.000 0.808 137 P CB 0.216 31.907 31.700 -0.014 0.000 0.779 138 Q N -1.632 118.156 119.800 -0.019 0.000 2.319 138 Q HA 0.138 4.478 4.340 -0.000 0.000 0.202 138 Q C -0.026 175.971 176.000 -0.004 0.000 0.896 138 Q CA 0.156 55.946 55.803 -0.022 0.000 0.942 138 Q CB 0.271 28.981 28.738 -0.048 0.000 1.083 138 Q HN 0.066 nan 8.270 nan 0.000 0.510 139 V N 0.469 120.392 119.914 0.014 0.000 2.398 139 V HA 0.154 4.274 4.120 -0.000 0.000 0.286 139 V C 0.753 176.866 176.094 0.033 0.000 1.026 139 V CA -0.289 62.037 62.300 0.044 0.000 0.868 139 V CB 1.775 33.649 31.823 0.085 0.000 0.982 139 V HN -0.019 nan 8.190 nan 0.000 0.443 140 V N 3.606 123.539 119.914 0.031 0.000 2.575 140 V HA 0.468 4.588 4.120 -0.000 0.000 0.242 140 V C 1.019 177.127 176.094 0.023 0.000 1.045 140 V CA 1.472 63.785 62.300 0.022 0.000 1.065 140 V CB 0.166 31.999 31.823 0.017 0.000 0.717 140 V HN 0.988 nan 8.190 nan 0.000 0.467 141 G N -0.609 108.207 108.800 0.027 0.000 2.441 141 G HA2 0.527 4.487 3.960 -0.000 0.000 0.294 141 G HA3 0.527 4.487 3.960 -0.000 0.000 0.294 141 G C -0.972 173.940 174.900 0.020 0.000 1.393 141 G CA 0.249 45.363 45.100 0.023 0.000 0.796 141 G HN 0.236 nan 8.290 nan 0.000 0.494 142 T N -2.070 112.489 114.554 0.009 0.000 2.906 142 T HA 0.783 5.133 4.350 -0.000 0.000 0.295 142 T C -0.413 174.279 174.700 -0.014 0.000 1.075 142 T CA -0.626 61.468 62.100 -0.009 0.000 1.005 142 T CB 1.708 70.558 68.868 -0.030 0.000 1.136 142 T HN 1.521 nan 8.240 nan 0.000 0.498 143 I N -0.704 119.848 120.570 -0.030 0.000 2.619 143 I HA 0.866 5.036 4.170 -0.000 0.000 0.292 143 I C -0.553 175.512 176.117 -0.087 0.000 1.100 143 I CA -1.611 59.669 61.300 -0.034 0.000 1.043 143 I CB 1.808 39.799 38.000 -0.014 0.000 1.239 143 I HN 0.924 nan 8.210 nan 0.000 0.420 144 A N 3.992 126.724 122.820 -0.147 0.000 2.305 144 A HA 0.877 5.197 4.320 -0.000 0.000 0.322 144 A C 0.353 177.727 177.584 -0.350 0.000 1.187 144 A CA 0.006 51.853 52.037 -0.316 0.000 0.825 144 A CB 1.087 19.769 19.000 -0.531 0.000 1.164 144 A HN 1.047 nan 8.150 nan 0.000 0.498 145 G N 0.252 108.901 108.800 -0.253 0.000 2.975 145 G HA2 0.319 4.279 3.960 -0.000 0.000 0.159 145 G HA3 0.319 4.279 3.960 -0.000 0.000 0.159 145 G C 0.465 175.255 174.900 -0.185 0.000 1.525 145 G CA 0.823 45.832 45.100 -0.152 0.000 1.075 145 G HN 0.675 nan 8.290 nan 0.000 0.574 146 D N -1.192 119.178 120.400 -0.051 0.000 2.259 146 D HA 0.014 4.654 4.640 -0.000 0.000 0.216 146 D C 1.175 177.464 176.300 -0.018 0.000 0.961 146 D CA 1.385 55.390 54.000 0.008 0.000 0.878 146 D CB 0.193 41.014 40.800 0.036 0.000 1.009 146 D HN 0.333 nan 8.370 nan 0.000 0.490 147 D N -1.318 119.062 120.400 -0.034 0.000 2.582 147 D HA 0.143 4.783 4.640 -0.000 0.000 0.246 147 D C -0.216 176.054 176.300 -0.050 0.000 1.334 147 D CA -0.329 53.652 54.000 -0.031 0.000 0.805 147 D CB 0.234 41.026 40.800 -0.014 0.000 1.087 147 D HN 0.044 nan 8.370 nan 0.000 0.499 148 T N -0.798 113.712 114.554 -0.073 0.000 2.909 148 T HA 0.680 5.030 4.350 -0.000 0.000 0.299 148 T C -1.462 173.172 174.700 -0.109 0.000 1.073 148 T CA -0.764 61.290 62.100 -0.077 0.000 0.999 148 T CB 1.321 70.158 68.868 -0.051 0.000 1.098 148 T HN 0.113 nan 8.240 nan 0.000 0.477 149 I N 3.114 123.620 120.570 -0.107 0.000 2.545 149 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 149 I C -1.187 174.878 176.117 -0.087 0.000 1.040 149 I CA -1.182 60.045 61.300 -0.121 0.000 1.068 149 I CB 2.129 40.034 38.000 -0.159 0.000 1.251 149 I HN 0.436 nan 8.210 nan 0.000 0.424 150 L N 6.804 127.987 121.223 -0.067 0.000 2.272 150 L HA 0.466 4.806 4.340 -0.000 0.000 0.289 150 L C -0.386 176.468 176.870 -0.026 0.000 1.032 150 L CA -0.343 54.476 54.840 -0.035 0.000 0.810 150 L CB 1.597 43.642 42.059 -0.022 0.000 1.205 150 L HN 0.258 nan 8.230 nan 0.000 0.422 151 V N 5.034 124.948 119.914 0.000 0.000 2.384 151 V HA 0.418 4.538 4.120 -0.000 0.000 0.287 151 V C -0.148 175.981 176.094 0.058 0.000 1.020 151 V CA -0.928 61.397 62.300 0.042 0.000 0.850 151 V CB 1.694 33.586 31.823 0.116 0.000 0.987 151 V HN 0.365 nan 8.190 nan 0.000 0.436 152 V N 4.491 124.433 119.914 0.047 0.000 2.385 152 V HA 0.545 4.665 4.120 -0.000 0.000 0.269 152 V C 0.835 176.955 176.094 0.042 0.000 1.043 152 V CA -0.374 61.948 62.300 0.037 0.000 0.906 152 V CB 1.147 32.984 31.823 0.024 0.000 0.995 152 V HN 0.999 nan 8.190 nan 0.000 0.467 153 A N 5.604 128.445 122.820 0.036 0.000 2.409 153 A HA 0.430 4.750 4.320 -0.000 0.000 0.262 153 A C 0.525 178.117 177.584 0.013 0.000 1.113 153 A CA -0.323 51.728 52.037 0.024 0.000 0.790 153 A CB 0.062 19.071 19.000 0.016 0.000 1.046 153 A HN 0.874 nan 8.150 nan 0.000 0.496 154 R N 2.583 123.087 120.500 0.008 0.000 2.347 154 R HA 0.094 4.434 4.340 -0.000 0.000 0.304 154 R C -0.213 176.086 176.300 -0.002 0.000 1.072 154 R CA -0.265 55.837 56.100 0.003 0.000 0.980 154 R CB 0.361 30.662 30.300 0.001 0.000 0.986 154 R HN 0.788 nan 8.270 nan 0.000 0.448 155 E N 4.665 124.865 120.200 -0.001 0.000 2.415 155 E HA -0.018 4.332 4.350 -0.000 0.000 0.262 155 E C -1.556 175.041 176.600 -0.005 0.000 1.038 155 E CA -1.019 55.379 56.400 -0.003 0.000 0.921 155 E CB 0.996 30.695 29.700 -0.001 0.000 0.950 155 E HN 0.576 nan 8.360 nan 0.000 0.438 156 P HA 0.065 nan 4.420 nan 0.000 0.261 156 P C -0.253 177.041 177.300 -0.010 0.000 1.352 156 P CA -0.023 63.072 63.100 -0.007 0.000 0.891 156 P CB 0.227 31.922 31.700 -0.008 0.000 1.383 157 T N 1.176 115.722 114.554 -0.013 0.000 2.930 157 T HA 0.270 4.620 4.350 -0.000 0.000 0.306 157 T C 0.823 175.516 174.700 -0.011 0.000 1.045 157 T CA 0.301 62.390 62.100 -0.018 0.000 1.134 157 T CB 0.501 69.353 68.868 -0.027 0.000 0.961 157 T HN 0.261 nan 8.240 nan 0.000 0.545 158 T N -0.590 113.957 114.554 -0.012 0.000 2.936 158 T HA 0.567 4.917 4.350 -0.000 0.000 0.282 158 T C 1.735 176.436 174.700 0.002 0.000 1.003 158 T CA -0.419 61.679 62.100 -0.004 0.000 1.005 158 T CB 1.382 70.248 68.868 -0.004 0.000 1.097 158 T HN 0.493 nan 8.240 nan 0.000 0.532 159 G N 0.170 108.978 108.800 0.013 0.000 2.418 159 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.217 159 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.217 159 G C 1.754 176.670 174.900 0.027 0.000 1.158 159 G CA 0.814 45.931 45.100 0.028 0.000 0.771 159 G HN 1.110 nan 8.290 nan 0.000 0.545 160 A N 0.333 123.162 122.820 0.015 0.000 1.908 160 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 160 A C 2.334 179.917 177.584 -0.001 0.000 1.181 160 A CA 2.060 54.104 52.037 0.011 0.000 0.627 160 A CB -0.462 18.541 19.000 0.005 0.000 0.818 160 A HN 0.477 nan 8.150 nan 0.000 0.445 161 Q N -1.248 118.543 119.800 -0.015 0.000 2.050 161 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 161 Q C 2.052 178.007 176.000 -0.075 0.000 0.980 161 Q CA 1.330 57.109 55.803 -0.040 0.000 0.840 161 Q CB -0.305 28.408 28.738 -0.042 0.000 0.898 161 Q HN 0.503 nan 8.270 nan 0.000 0.424 162 L N 0.463 121.643 121.223 -0.071 0.000 2.012 162 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 162 L C 2.281 179.101 176.870 -0.084 0.000 1.073 162 L CA 2.080 56.831 54.840 -0.148 0.000 0.748 162 L CB -1.141 40.917 42.059 -0.001 0.000 0.891 162 L HN 0.172 nan 8.230 nan 0.000 0.431 163 A N -1.000 121.861 122.820 0.070 0.000 1.972 163 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 163 A C 2.385 180.019 177.584 0.082 0.000 1.169 163 A CA 1.486 53.613 52.037 0.150 0.000 0.635 163 A CB -1.233 17.826 19.000 0.099 0.000 0.810 163 A HN 0.461 nan 8.150 nan 0.000 0.446 164 G N -0.584 108.223 108.800 0.010 0.000 2.421 164 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 164 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 164 G C 1.664 176.547 174.900 -0.028 0.000 1.171 164 G CA 1.202 46.298 45.100 -0.007 0.000 0.775 164 G HN 0.486 nan 8.290 nan 0.000 0.543 165 M N -0.642 118.895 119.600 -0.106 0.000 2.086 165 M HA 0.018 4.498 4.480 -0.000 0.000 0.261 165 M C 2.310 178.531 176.300 -0.131 0.000 1.067 165 M CA 1.464 56.660 55.300 -0.173 0.000 1.116 165 M CB -0.191 32.217 32.600 -0.320 0.000 1.348 165 M HN 0.184 nan 8.290 nan 0.000 0.407 166 F N 0.974 120.917 119.950 -0.012 0.000 2.171 166 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 166 F C 2.460 178.253 175.800 -0.012 0.000 1.090 166 F CA 1.766 59.757 58.000 -0.015 0.000 1.293 166 F CB -1.105 37.885 39.000 -0.017 0.000 1.013 166 F HN 0.278 nan 8.300 nan 0.000 0.486 167 E N 0.767 121.066 120.200 0.164 0.000 2.077 167 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 167 E C 1.446 178.082 176.600 0.059 0.000 0.989 167 E CA 1.779 58.234 56.400 0.091 0.000 0.800 167 E CB -0.543 29.195 29.700 0.062 0.000 0.746 167 E HN 0.406 nan 8.360 nan 0.000 0.452 168 N N -0.844 117.880 118.700 0.039 0.000 2.461 168 N HA 0.076 4.816 4.740 -0.000 0.000 0.188 168 N C 0.915 176.440 175.510 0.026 0.000 1.134 168 N CA 0.104 53.166 53.050 0.021 0.000 0.878 168 N CB 0.170 38.658 38.487 0.002 0.000 0.972 168 N HN 0.170 nan 8.380 nan 0.000 0.456 169 L N 0.125 121.378 121.223 0.049 0.000 2.529 169 L HA 0.135 4.475 4.340 -0.000 0.000 0.223 169 L C 0.999 177.897 176.870 0.047 0.000 1.113 169 L CA 0.087 54.958 54.840 0.052 0.000 0.861 169 L CB 0.058 42.169 42.059 0.086 0.000 1.012 169 L HN 0.135 nan 8.230 nan 0.000 0.461 170 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 56.119 56.100 0.032 0.000 0.921 170 R CB 0.000 30.317 30.300 0.029 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535