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_E 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 1.364 115.919 114.554 0.001 0.000 2.929 94 T HA -0.014 4.336 4.350 -0.000 0.000 0.271 94 T C 1.742 176.445 174.700 0.005 0.000 1.085 94 T CA 1.712 63.814 62.100 0.004 0.000 1.125 94 T CB -0.276 68.591 68.868 -0.001 0.000 0.874 94 T HN 0.341 nan 8.240 nan 0.000 0.494 95 D N 0.942 121.344 120.400 0.002 0.000 2.078 95 D HA -0.096 4.544 4.640 -0.000 0.000 0.193 95 D C 2.366 178.667 176.300 0.002 0.000 0.990 95 D CA 1.059 55.061 54.000 0.004 0.000 0.827 95 D CB -0.066 40.736 40.800 0.004 0.000 0.975 95 D HN 0.273 nan 8.370 nan 0.000 0.451 96 R N 0.052 120.550 120.500 -0.003 0.000 2.091 96 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 96 R C 2.546 178.829 176.300 -0.029 0.000 1.136 96 R CA 1.241 57.332 56.100 -0.014 0.000 0.959 96 R CB -0.282 30.004 30.300 -0.022 0.000 0.856 96 R HN 0.217 nan 8.270 nan 0.000 0.437 97 M N -0.097 119.490 119.600 -0.022 0.000 2.065 97 M HA -0.202 4.278 4.480 -0.000 0.000 0.259 97 M C 2.134 178.440 176.300 0.009 0.000 1.069 97 M CA 2.291 57.582 55.300 -0.015 0.000 1.110 97 M CB -0.210 32.403 32.600 0.022 0.000 1.328 97 M HN 0.302 nan 8.290 nan 0.000 0.405 98 A N 0.252 123.085 122.820 0.021 0.000 1.933 98 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 98 A C 2.189 179.785 177.584 0.021 0.000 1.175 98 A CA 1.966 54.021 52.037 0.030 0.000 0.628 98 A CB -0.836 18.178 19.000 0.023 0.000 0.814 98 A HN 0.672 nan 8.150 nan 0.000 0.444 99 R N -0.386 120.121 120.500 0.012 0.000 2.092 99 R HA -0.005 4.335 4.340 -0.000 0.000 0.231 99 R C 1.842 178.150 176.300 0.013 0.000 1.119 99 R CA 1.314 57.422 56.100 0.014 0.000 0.970 99 R CB -0.317 29.993 30.300 0.016 0.000 0.864 99 R HN 0.527 nan 8.270 nan 0.000 0.440 100 L N 0.533 121.751 121.223 -0.008 0.000 2.109 100 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 100 L C 2.319 179.182 176.870 -0.010 0.000 1.086 100 L CA 0.788 55.616 54.840 -0.020 0.000 0.760 100 L CB -0.287 41.705 42.059 -0.111 0.000 0.910 100 L HN 0.223 nan 8.230 nan 0.000 0.437 101 L N -0.363 120.857 121.223 -0.005 0.000 2.046 101 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 101 L C 2.722 179.602 176.870 0.017 0.000 1.077 101 L CA 1.419 56.263 54.840 0.006 0.000 0.747 101 L CB -1.248 40.842 42.059 0.051 0.000 0.896 101 L HN 0.287 nan 8.230 nan 0.000 0.432 102 G N -0.164 108.650 108.800 0.023 0.000 2.513 102 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 102 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 102 G C 1.473 176.386 174.900 0.022 0.000 1.160 102 G CA 1.053 46.167 45.100 0.023 0.000 0.767 102 G HN 0.461 nan 8.290 nan 0.000 0.571 103 E N -0.433 119.783 120.200 0.026 0.000 2.112 103 E HA 0.132 4.482 4.350 -0.000 0.000 0.190 103 E C 2.296 178.914 176.600 0.030 0.000 0.979 103 E CA 0.440 56.859 56.400 0.032 0.000 0.814 103 E CB 0.020 29.749 29.700 0.048 0.000 0.762 103 E HN 0.420 nan 8.360 nan 0.000 0.460 104 L N 0.238 121.476 121.223 0.025 0.000 2.701 104 L HA 0.193 4.533 4.340 -0.000 0.000 0.238 104 L C 0.207 177.078 176.870 0.000 0.000 1.106 104 L CA -0.425 54.429 54.840 0.023 0.000 0.898 104 L CB 0.559 42.643 42.059 0.042 0.000 1.188 104 L HN 0.078 nan 8.230 nan 0.000 0.508 105 L N 0.460 121.679 121.223 -0.008 0.000 2.325 105 L HA 0.170 4.510 4.340 -0.000 0.000 0.284 105 L C 0.824 177.689 176.870 -0.009 0.000 1.089 105 L CA 0.516 55.343 54.840 -0.022 0.000 0.836 105 L CB 1.125 43.171 42.059 -0.021 0.000 1.184 105 L HN -0.183 nan 8.230 nan 0.000 0.444 106 V N 2.979 122.886 119.914 -0.012 0.000 2.273 106 V HA 0.080 4.200 4.120 -0.000 0.000 0.242 106 V C 0.990 177.082 176.094 -0.003 0.000 1.035 106 V CA 1.418 63.715 62.300 -0.004 0.000 1.013 106 V CB -0.229 31.591 31.823 -0.004 0.000 0.652 106 V HN 0.928 nan 8.190 nan 0.000 0.452 107 S N -1.030 114.665 115.700 -0.009 0.000 2.607 107 S HA 0.636 5.106 4.470 -0.000 0.000 0.273 107 S C -0.604 173.991 174.600 -0.008 0.000 1.148 107 S CA -0.098 58.100 58.200 -0.003 0.000 0.833 107 S CB 2.205 65.404 63.200 -0.002 0.000 1.130 107 S HN 0.490 nan 8.310 nan 0.000 0.470 108 T N -1.035 113.523 114.554 0.007 0.000 2.924 108 T HA 0.832 5.182 4.350 -0.000 0.000 0.291 108 T C -1.285 173.425 174.700 0.015 0.000 1.045 108 T CA -0.443 61.666 62.100 0.014 0.000 1.015 108 T CB 1.826 70.724 68.868 0.049 0.000 1.103 108 T HN 0.695 nan 8.240 nan 0.000 0.496 109 D N -0.690 119.720 120.400 0.016 0.000 2.677 109 D HA 0.487 5.127 4.640 -0.000 0.000 0.298 109 D C -1.756 174.558 176.300 0.024 0.000 1.250 109 D CA -0.137 53.873 54.000 0.016 0.000 0.888 109 D CB 2.589 43.393 40.800 0.007 0.000 1.397 109 D HN 0.918 nan 8.370 nan 0.000 0.461 110 D N -1.297 119.116 120.400 0.021 0.000 2.622 110 D HA 0.464 5.104 4.640 -0.000 0.000 0.255 110 D C -1.478 174.831 176.300 0.016 0.000 1.246 110 D CA -0.447 53.568 54.000 0.024 0.000 0.795 110 D CB 1.589 42.408 40.800 0.031 0.000 1.369 110 D HN 0.176 nan 8.370 nan 0.000 0.425 111 S N -0.333 115.376 115.700 0.016 0.000 2.605 111 S HA 0.549 5.019 4.470 -0.000 0.000 0.279 111 S C 0.419 175.026 174.600 0.011 0.000 1.166 111 S CA 0.863 59.069 58.200 0.011 0.000 0.975 111 S CB 0.695 63.900 63.200 0.008 0.000 1.111 111 S HN 1.456 nan 8.310 nan 0.000 0.465 112 G N 5.229 114.034 108.800 0.010 0.000 2.629 112 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.313 112 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.313 112 G C 0.507 175.414 174.900 0.011 0.000 1.217 112 G CA 0.743 45.848 45.100 0.008 0.000 0.994 112 G HN 1.458 nan 8.290 nan 0.000 0.549 113 N N 1.298 120.005 118.700 0.011 0.000 2.370 113 N HA 0.197 4.937 4.740 -0.000 0.000 0.198 113 N C 0.488 176.012 175.510 0.022 0.000 1.156 113 N CA 0.399 53.457 53.050 0.014 0.000 0.839 113 N CB -0.079 38.414 38.487 0.010 0.000 0.989 113 N HN 0.630 nan 8.380 nan 0.000 0.468 114 L N 0.623 121.860 121.223 0.023 0.000 2.313 114 L HA 0.689 5.029 4.340 -0.000 0.000 0.283 114 L C -0.159 176.735 176.870 0.041 0.000 1.013 114 L CA -1.117 53.740 54.840 0.029 0.000 0.816 114 L CB 1.840 43.908 42.059 0.016 0.000 1.236 114 L HN -0.035 nan 8.230 nan 0.000 0.419 115 A N 3.499 126.358 122.820 0.064 0.000 2.305 115 A HA 0.765 5.085 4.320 -0.000 0.000 0.322 115 A C -0.552 177.047 177.584 0.025 0.000 1.187 115 A CA -0.472 51.611 52.037 0.077 0.000 0.825 115 A CB 1.324 20.436 19.000 0.186 0.000 1.164 115 A HN 0.428 nan 8.150 nan 0.000 0.498 116 V N 4.068 123.984 119.914 0.004 0.000 2.378 116 V HA 0.343 4.463 4.120 -0.000 0.000 0.288 116 V C -0.327 175.738 176.094 -0.049 0.000 1.016 116 V CA -0.198 62.085 62.300 -0.029 0.000 0.840 116 V CB 0.951 32.764 31.823 -0.017 0.000 0.994 116 V HN 0.754 nan 8.190 nan 0.000 0.431 117 L N 5.617 126.780 121.223 -0.101 0.000 2.322 117 L HA 0.715 5.055 4.340 -0.000 0.000 0.279 117 L C -0.013 176.802 176.870 -0.091 0.000 1.036 117 L CA -0.807 53.958 54.840 -0.125 0.000 0.807 117 L CB 1.470 43.382 42.059 -0.245 0.000 1.226 117 L HN 0.461 nan 8.230 nan 0.000 0.433 118 R N 1.314 121.775 120.500 -0.064 0.000 2.589 118 R HA 0.642 4.982 4.340 -0.000 0.000 0.293 118 R C -0.224 176.053 176.300 -0.039 0.000 0.963 118 R CA -0.535 55.539 56.100 -0.044 0.000 0.905 118 R CB 2.039 32.324 30.300 -0.025 0.000 1.144 118 R HN 0.801 nan 8.270 nan 0.000 0.459 119 T N -1.188 113.350 114.554 -0.026 0.000 2.864 119 T HA 0.624 4.974 4.350 -0.000 0.000 0.289 119 T C -2.675 172.027 174.700 0.004 0.000 1.082 119 T CA -2.369 59.724 62.100 -0.011 0.000 1.009 119 T CB 2.134 70.999 68.868 -0.005 0.000 1.234 119 T HN 0.129 nan 8.240 nan 0.000 0.526 120 P HA 0.269 nan 4.420 nan 0.000 0.269 120 P C -2.542 174.771 177.300 0.022 0.000 1.217 120 P CA -0.836 62.274 63.100 0.017 0.000 0.783 120 P CB -0.644 31.069 31.700 0.021 0.000 0.898 121 P HA -0.019 nan 4.420 nan 0.000 0.264 121 P C 0.972 178.289 177.300 0.029 0.000 1.183 121 P CA 1.471 64.585 63.100 0.022 0.000 0.763 121 P CB -0.020 31.689 31.700 0.013 0.000 0.807 122 G N 2.289 111.115 108.800 0.043 0.000 2.184 122 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.264 122 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.264 122 G C 0.834 175.777 174.900 0.072 0.000 0.975 122 G CA 0.363 45.490 45.100 0.046 0.000 0.642 122 G HN 0.753 nan 8.290 nan 0.000 0.536 123 A N -0.640 122.233 122.820 0.089 0.000 2.343 123 A HA 0.795 5.115 4.320 -0.000 0.000 0.223 123 A C 2.317 179.991 177.584 0.150 0.000 1.214 123 A CA 1.361 53.476 52.037 0.129 0.000 0.900 123 A CB -0.162 18.901 19.000 0.105 0.000 0.942 123 A HN 1.573 nan 8.150 nan 0.000 0.507 124 A N -0.374 122.516 122.820 0.116 0.000 1.929 124 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 124 A C 1.821 179.406 177.584 0.001 0.000 1.176 124 A CA 1.724 53.775 52.037 0.023 0.000 0.628 124 A CB -0.721 18.257 19.000 -0.037 0.000 0.816 124 A HN 0.586 nan 8.150 nan 0.000 0.444 125 H N -2.716 116.383 119.070 0.048 0.000 2.357 125 H HA -0.115 4.441 4.556 -0.000 0.000 0.301 125 H C 1.870 177.253 175.328 0.091 0.000 1.082 125 H CA 2.143 58.224 56.048 0.054 0.000 1.342 125 H CB -0.280 29.517 29.762 0.059 0.000 1.389 125 H HN 0.626 nan 8.280 nan 0.000 0.511 126 Y N 0.494 120.859 120.300 0.108 0.000 2.163 126 Y HA -0.152 4.398 4.550 -0.000 0.000 0.288 126 Y C 2.251 178.161 175.900 0.017 0.000 1.136 126 Y CA 0.889 59.021 58.100 0.052 0.000 1.147 126 Y CB -0.602 37.881 38.460 0.039 0.000 0.987 126 Y HN 0.199 nan 8.280 nan 0.000 0.509 127 L N 0.729 121.899 121.223 -0.088 0.000 2.046 127 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 127 L C 2.436 179.206 176.870 -0.167 0.000 1.077 127 L CA 2.206 56.931 54.840 -0.191 0.000 0.747 127 L CB -1.503 40.487 42.059 -0.115 0.000 0.896 127 L HN 0.246 nan 8.230 nan 0.000 0.432 128 A N -1.526 121.224 122.820 -0.117 0.000 1.908 128 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 128 A C 2.546 180.083 177.584 -0.077 0.000 1.181 128 A CA 2.086 54.056 52.037 -0.112 0.000 0.627 128 A CB -1.238 17.689 19.000 -0.121 0.000 0.818 128 A HN 0.545 nan 8.150 nan 0.000 0.445 129 S N -0.550 115.116 115.700 -0.058 0.000 2.383 129 S HA -0.062 4.408 4.470 -0.000 0.000 0.229 129 S C 2.119 176.676 174.600 -0.072 0.000 1.030 129 S CA 1.593 59.771 58.200 -0.036 0.000 1.002 129 S CB -0.446 62.762 63.200 0.014 0.000 0.829 129 S HN 0.832 nan 8.310 nan 0.000 0.467 130 A N 0.916 123.648 122.820 -0.147 0.000 1.930 130 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 130 A C 2.069 179.617 177.584 -0.061 0.000 1.175 130 A CA 1.210 53.163 52.037 -0.141 0.000 0.627 130 A CB -0.575 18.282 19.000 -0.237 0.000 0.815 130 A HN 0.623 nan 8.150 nan 0.000 0.443 131 I N -0.222 120.320 120.570 -0.047 0.000 2.233 131 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 131 I C 1.912 178.048 176.117 0.033 0.000 1.093 131 I CA 1.237 62.553 61.300 0.027 0.000 1.380 131 I CB -0.520 37.493 38.000 0.020 0.000 1.067 131 I HN 0.200 nan 8.210 nan 0.000 0.413 132 D N 1.060 121.464 120.400 0.006 0.000 2.127 132 D HA -0.200 4.440 4.640 -0.000 0.000 0.190 132 D C 2.249 178.554 176.300 0.008 0.000 1.000 132 D CA 1.280 55.286 54.000 0.009 0.000 0.839 132 D CB -0.380 40.421 40.800 0.002 0.000 0.955 132 D HN 0.127 nan 8.370 nan 0.000 0.446 133 R N 0.679 121.178 120.500 -0.001 0.000 2.127 133 R HA 0.023 4.363 4.340 -0.000 0.000 0.238 133 R C 2.130 178.431 176.300 0.003 0.000 1.134 133 R CA 0.972 57.072 56.100 -0.001 0.000 0.975 133 R CB -1.177 29.119 30.300 -0.007 0.000 0.865 133 R HN 0.227 nan 8.270 nan 0.000 0.447 134 A N 1.103 123.926 122.820 0.007 0.000 2.015 134 A HA 0.171 4.491 4.320 -0.000 0.000 0.219 134 A C 1.142 178.733 177.584 0.011 0.000 1.163 134 A CA 1.108 53.152 52.037 0.011 0.000 0.646 134 A CB -0.338 18.676 19.000 0.023 0.000 0.806 134 A HN 0.377 nan 8.150 nan 0.000 0.448 135 A N -1.208 121.621 122.820 0.015 0.000 2.362 135 A HA -0.126 4.194 4.320 -0.000 0.000 0.290 135 A C 0.123 177.710 177.584 0.005 0.000 1.441 135 A CA 0.780 52.824 52.037 0.012 0.000 0.743 135 A CB -2.389 16.615 19.000 0.007 0.000 1.125 135 A HN 0.602 nan 8.150 nan 0.000 0.378 136 L N 0.920 122.147 121.223 0.006 0.000 2.416 136 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 136 L C -0.392 176.467 176.870 -0.017 0.000 1.161 136 L CA -1.429 53.401 54.840 -0.016 0.000 0.845 136 L CB 0.315 42.353 42.059 -0.036 0.000 1.119 136 L HN 0.326 nan 8.230 nan 0.000 0.464 137 P HA -0.187 nan 4.420 nan 0.000 0.222 137 P C 0.832 178.117 177.300 -0.024 0.000 1.147 137 P CA 1.054 64.142 63.100 -0.021 0.000 0.790 137 P CB 0.113 31.799 31.700 -0.023 0.000 0.780 138 Q N -0.375 119.400 119.800 -0.040 0.000 2.360 138 Q HA 0.103 4.443 4.340 -0.000 0.000 0.202 138 Q C -0.030 175.955 176.000 -0.025 0.000 0.915 138 Q CA 0.319 56.096 55.803 -0.042 0.000 0.943 138 Q CB -0.134 28.562 28.738 -0.071 0.000 1.064 138 Q HN 0.067 nan 8.270 nan 0.000 0.511 139 V N 1.616 121.526 119.914 -0.005 0.000 2.417 139 V HA 0.139 4.259 4.120 -0.000 0.000 0.291 139 V C 1.102 177.211 176.094 0.025 0.000 1.024 139 V CA -0.484 61.834 62.300 0.032 0.000 0.861 139 V CB 1.795 33.664 31.823 0.076 0.000 0.985 139 V HN 0.009 nan 8.190 nan 0.000 0.436 140 V N 3.360 123.289 119.914 0.026 0.000 2.599 140 V HA 0.423 4.543 4.120 -0.000 0.000 0.245 140 V C 1.055 177.161 176.094 0.019 0.000 1.046 140 V CA 1.472 63.783 62.300 0.018 0.000 1.065 140 V CB -0.199 31.632 31.823 0.013 0.000 0.703 140 V HN 1.003 nan 8.190 nan 0.000 0.464 141 G N -0.569 108.246 108.800 0.025 0.000 2.466 141 G HA2 0.527 4.487 3.960 -0.000 0.000 0.291 141 G HA3 0.527 4.487 3.960 -0.000 0.000 0.291 141 G C -0.971 173.938 174.900 0.015 0.000 1.460 141 G CA 0.184 45.294 45.100 0.017 0.000 0.791 141 G HN 0.239 nan 8.290 nan 0.000 0.505 142 T N -1.672 112.881 114.554 -0.002 0.000 2.906 142 T HA 0.773 5.123 4.350 -0.000 0.000 0.295 142 T C -0.799 173.877 174.700 -0.040 0.000 1.061 142 T CA -0.825 61.260 62.100 -0.025 0.000 1.000 142 T CB 1.911 70.753 68.868 -0.044 0.000 1.103 142 T HN 0.662 nan 8.240 nan 0.000 0.486 143 I N 1.760 122.295 120.570 -0.059 0.000 2.447 143 I HA 0.583 4.753 4.170 -0.000 0.000 0.287 143 I C 0.115 176.155 176.117 -0.130 0.000 1.023 143 I CA -0.980 60.273 61.300 -0.078 0.000 1.083 143 I CB 1.360 39.328 38.000 -0.053 0.000 1.245 143 I HN 1.025 nan 8.210 nan 0.000 0.434 144 A N 4.612 127.301 122.820 -0.219 0.000 2.305 144 A HA 0.842 5.162 4.320 -0.000 0.000 0.322 144 A C 0.370 177.726 177.584 -0.380 0.000 1.187 144 A CA -0.192 51.633 52.037 -0.354 0.000 0.825 144 A CB 1.242 19.898 19.000 -0.573 0.000 1.164 144 A HN 0.874 nan 8.150 nan 0.000 0.498 145 G N 0.220 108.890 108.800 -0.218 0.000 2.849 145 G HA2 0.364 4.324 3.960 -0.000 0.000 0.174 145 G HA3 0.364 4.324 3.960 -0.000 0.000 0.174 145 G C 0.407 175.321 174.900 0.023 0.000 1.370 145 G CA 0.627 45.689 45.100 -0.063 0.000 1.040 145 G HN 0.675 nan 8.290 nan 0.000 0.582 146 D N -1.097 119.358 120.400 0.092 0.000 2.137 146 D HA -0.050 4.590 4.640 -0.000 0.000 0.202 146 D C 1.163 177.509 176.300 0.076 0.000 0.970 146 D CA 1.618 55.696 54.000 0.130 0.000 0.837 146 D CB 0.213 41.062 40.800 0.081 0.000 0.981 146 D HN 0.299 nan 8.370 nan 0.000 0.475 147 D N -1.406 119.011 120.400 0.028 0.000 2.582 147 D HA 0.118 4.758 4.640 -0.000 0.000 0.246 147 D C -0.668 175.620 176.300 -0.019 0.000 1.334 147 D CA -0.193 53.813 54.000 0.010 0.000 0.805 147 D CB 0.089 40.896 40.800 0.012 0.000 1.087 147 D HN -0.073 nan 8.370 nan 0.000 0.499 148 T N 0.638 115.170 114.554 -0.038 0.000 2.886 148 T HA 0.622 4.972 4.350 -0.000 0.000 0.292 148 T C -0.356 174.288 174.700 -0.093 0.000 1.012 148 T CA -0.512 61.553 62.100 -0.057 0.000 0.982 148 T CB 1.907 70.751 68.868 -0.042 0.000 1.018 148 T HN 0.026 nan 8.240 nan 0.000 0.451 149 I N 2.783 123.288 120.570 -0.108 0.000 2.466 149 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 149 I C -1.029 175.024 176.117 -0.107 0.000 1.026 149 I CA -0.995 60.226 61.300 -0.132 0.000 1.078 149 I CB 1.952 39.846 38.000 -0.177 0.000 1.249 149 I HN 0.329 nan 8.210 nan 0.000 0.429 150 L N 8.100 129.273 121.223 -0.083 0.000 2.260 150 L HA 0.469 4.809 4.340 -0.000 0.000 0.289 150 L C -0.505 176.340 176.870 -0.042 0.000 1.057 150 L CA -0.153 54.657 54.840 -0.052 0.000 0.811 150 L CB 1.173 43.211 42.059 -0.036 0.000 1.184 150 L HN 0.331 nan 8.230 nan 0.000 0.429 151 V N 5.931 125.835 119.914 -0.017 0.000 2.370 151 V HA 0.392 4.512 4.120 -0.000 0.000 0.283 151 V C -0.079 176.050 176.094 0.059 0.000 1.023 151 V CA -0.852 61.469 62.300 0.035 0.000 0.857 151 V CB 1.489 33.377 31.823 0.108 0.000 0.985 151 V HN 0.440 nan 8.190 nan 0.000 0.443 152 V N 4.451 124.394 119.914 0.048 0.000 2.406 152 V HA 0.611 4.731 4.120 -0.000 0.000 0.272 152 V C 0.743 176.864 176.094 0.045 0.000 1.043 152 V CA -0.330 61.992 62.300 0.037 0.000 0.915 152 V CB 1.278 33.114 31.823 0.022 0.000 0.988 152 V HN 1.007 nan 8.190 nan 0.000 0.466 153 A N 5.426 128.269 122.820 0.039 0.000 2.327 153 A HA 0.562 4.882 4.320 -0.000 0.000 0.283 153 A C 0.368 177.959 177.584 0.012 0.000 1.127 153 A CA -0.520 51.533 52.037 0.027 0.000 0.810 153 A CB 0.259 19.271 19.000 0.020 0.000 1.066 153 A HN 0.870 nan 8.150 nan 0.000 0.492 154 R N 2.021 122.523 120.500 0.003 0.000 2.347 154 R HA 0.158 4.498 4.340 -0.000 0.000 0.304 154 R C -0.378 175.919 176.300 -0.006 0.000 1.072 154 R CA -0.088 56.011 56.100 -0.001 0.000 0.980 154 R CB 0.271 30.568 30.300 -0.005 0.000 0.986 154 R HN 0.827 nan 8.270 nan 0.000 0.448 155 E N 4.930 125.128 120.200 -0.003 0.000 2.442 155 E HA -0.043 4.307 4.350 -0.000 0.000 0.262 155 E C -1.511 175.084 176.600 -0.008 0.000 1.004 155 E CA -1.006 55.391 56.400 -0.005 0.000 0.928 155 E CB 0.587 30.285 29.700 -0.003 0.000 0.937 155 E HN 0.540 nan 8.360 nan 0.000 0.446 156 P HA 0.029 nan 4.420 nan 0.000 0.261 156 P C -0.443 176.850 177.300 -0.011 0.000 1.352 156 P CA -0.039 63.056 63.100 -0.009 0.000 0.891 156 P CB 0.331 32.026 31.700 -0.009 0.000 1.383 157 T N 1.615 116.160 114.554 -0.015 0.000 2.902 157 T HA 0.204 4.554 4.350 -0.000 0.000 0.301 157 T C 0.839 175.532 174.700 -0.010 0.000 1.012 157 T CA 0.416 62.504 62.100 -0.020 0.000 1.151 157 T CB 0.312 69.161 68.868 -0.033 0.000 0.946 157 T HN 0.269 nan 8.240 nan 0.000 0.542 158 T N 0.636 115.185 114.554 -0.008 0.000 2.874 158 T HA 0.464 4.814 4.350 -0.000 0.000 0.281 158 T C 1.842 176.547 174.700 0.009 0.000 0.994 158 T CA -0.442 61.658 62.100 0.001 0.000 1.015 158 T CB 1.188 70.057 68.868 0.001 0.000 1.028 158 T HN 0.507 nan 8.240 nan 0.000 0.523 159 G N 0.447 109.259 108.800 0.020 0.000 2.469 159 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.219 159 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.219 159 G C 1.750 176.674 174.900 0.041 0.000 1.150 159 G CA 0.933 46.056 45.100 0.038 0.000 0.763 159 G HN 1.125 nan 8.290 nan 0.000 0.561 160 A N 0.401 123.235 122.820 0.024 0.000 1.908 160 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 160 A C 2.363 179.955 177.584 0.014 0.000 1.181 160 A CA 2.045 54.095 52.037 0.021 0.000 0.627 160 A CB -0.457 18.550 19.000 0.012 0.000 0.818 160 A HN 0.486 nan 8.150 nan 0.000 0.445 161 Q N -1.257 118.542 119.800 -0.002 0.000 2.167 161 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 161 Q C 2.037 178.007 176.000 -0.050 0.000 0.970 161 Q CA 1.150 56.939 55.803 -0.024 0.000 0.855 161 Q CB -0.268 28.452 28.738 -0.030 0.000 0.911 161 Q HN 0.537 nan 8.270 nan 0.000 0.438 162 L N 0.798 121.998 121.223 -0.038 0.000 2.005 162 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 162 L C 2.250 179.126 176.870 0.010 0.000 1.072 162 L CA 2.096 56.888 54.840 -0.080 0.000 0.744 162 L CB -1.007 41.065 42.059 0.021 0.000 0.895 162 L HN 0.150 nan 8.230 nan 0.000 0.433 163 A N -0.658 122.246 122.820 0.141 0.000 1.917 163 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 163 A C 2.337 179.992 177.584 0.119 0.000 1.182 163 A CA 1.911 54.066 52.037 0.197 0.000 0.633 163 A CB -1.631 17.438 19.000 0.115 0.000 0.819 163 A HN 0.549 nan 8.150 nan 0.000 0.448 164 G N -1.099 107.725 108.800 0.040 0.000 2.418 164 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 164 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 164 G C 1.577 176.471 174.900 -0.011 0.000 1.158 164 G CA 1.276 46.385 45.100 0.014 0.000 0.771 164 G HN 0.415 nan 8.290 nan 0.000 0.545 165 M N -0.189 119.362 119.600 -0.080 0.000 2.099 165 M HA 0.047 4.527 4.480 -0.000 0.000 0.262 165 M C 2.320 178.548 176.300 -0.119 0.000 1.067 165 M CA 1.321 56.529 55.300 -0.153 0.000 1.124 165 M CB -0.683 31.748 32.600 -0.283 0.000 1.353 165 M HN 0.205 nan 8.290 nan 0.000 0.410 166 F N 1.081 121.024 119.950 -0.012 0.000 2.134 166 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 166 F C 2.470 178.264 175.800 -0.011 0.000 1.097 166 F CA 1.552 59.544 58.000 -0.014 0.000 1.264 166 F CB -0.874 38.116 39.000 -0.015 0.000 1.001 166 F HN 0.304 nan 8.300 nan 0.000 0.479 167 E N -0.083 120.225 120.200 0.181 0.000 2.153 167 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 167 E C 1.523 178.160 176.600 0.060 0.000 0.988 167 E CA 0.991 57.451 56.400 0.099 0.000 0.811 167 E CB -0.098 29.646 29.700 0.073 0.000 0.746 167 E HN 0.349 nan 8.360 nan 0.000 0.466 168 N N 0.073 118.797 118.700 0.041 0.000 2.467 168 N HA -0.025 4.715 4.740 -0.000 0.000 0.184 168 N C 1.405 176.928 175.510 0.022 0.000 1.106 168 N CA 0.413 53.475 53.050 0.021 0.000 0.892 168 N CB 0.221 38.710 38.487 0.003 0.000 0.969 168 N HN 0.209 nan 8.380 nan 0.000 0.454 169 L N -0.619 120.626 121.223 0.038 0.000 2.446 169 L HA 0.180 4.520 4.340 -0.000 0.000 0.219 169 L C 0.615 177.510 176.870 0.041 0.000 1.116 169 L CA 0.477 55.339 54.840 0.037 0.000 0.844 169 L CB 0.108 42.198 42.059 0.052 0.000 0.970 169 L HN 0.042 nan 8.230 nan 0.000 0.457 170 R N 0.000 120.528 120.500 0.046 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 30.317 30.300 0.028 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535