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 3bku_1_B DATA FIRST_RESID 49 DATA SEQUENCE GTQGFAVLSY VYEHXXRDLA SRIVSTQHHH HDLSVATLHV HINHDDCLEI DATA SEQUENCE AVLKGDMGDV QHFADDVIAQ RGVRHGHLQC LPKE 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 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 49 G C 0.000 174.884 174.900 -0.027 0.000 0.946 49 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 50 T N 0.736 115.274 114.554 -0.025 0.000 2.937 50 T HA 0.398 4.748 4.350 -0.000 0.000 0.316 50 T C 0.258 174.940 174.700 -0.030 0.000 1.079 50 T CA 0.611 62.699 62.100 -0.020 0.000 1.131 50 T CB 1.137 69.996 68.868 -0.014 0.000 1.000 50 T HN 0.552 nan 8.240 nan 0.000 0.549 51 Q N 0.015 119.801 119.800 -0.023 0.000 2.297 51 Q HA 0.759 5.099 4.340 -0.000 0.000 0.269 51 Q C 0.147 176.136 176.000 -0.017 0.000 1.051 51 Q CA 0.034 55.814 55.803 -0.039 0.000 0.869 51 Q CB 1.946 30.662 28.738 -0.037 0.000 1.346 51 Q HN 0.992 nan 8.270 nan 0.000 0.457 52 G N -0.182 108.585 108.800 -0.055 0.000 2.333 52 G HA2 0.280 4.240 3.960 -0.000 0.000 0.288 52 G HA3 0.280 4.240 3.960 -0.000 0.000 0.288 52 G C -1.799 173.038 174.900 -0.105 0.000 1.286 52 G CA -0.837 44.280 45.100 0.028 0.000 0.865 52 G HN 0.370 nan 8.290 nan 0.000 0.506 53 F N 0.276 120.215 119.950 -0.019 0.000 2.594 53 F HA 0.874 5.401 4.527 -0.000 0.000 0.335 53 F C 0.701 176.497 175.800 -0.006 0.000 1.058 53 F CA 0.113 58.103 58.000 -0.018 0.000 0.981 53 F CB 2.546 41.537 39.000 -0.014 0.000 1.289 53 F HN 0.947 nan 8.300 nan 0.000 0.490 54 A N 0.297 123.235 122.820 0.196 0.000 2.594 54 A HA 0.673 4.993 4.320 -0.000 0.000 0.296 54 A C -2.107 175.557 177.584 0.133 0.000 1.061 54 A CA -0.653 51.462 52.037 0.130 0.000 0.689 54 A CB 1.230 20.275 19.000 0.076 0.000 1.280 54 A HN 0.431 nan 8.150 nan 0.000 0.406 55 V N 2.264 122.256 119.914 0.131 0.000 2.311 55 V HA 0.435 4.554 4.120 -0.000 0.000 0.275 55 V C -0.516 175.679 176.094 0.167 0.000 1.022 55 V CA -0.316 62.062 62.300 0.129 0.000 0.830 55 V CB 0.894 32.781 31.823 0.105 0.000 1.012 55 V HN 0.792 nan 8.190 nan 0.000 0.452 56 L N 6.573 127.903 121.223 0.179 0.000 2.259 56 L HA 0.668 5.008 4.340 -0.000 0.000 0.288 56 L C 0.392 177.415 176.870 0.256 0.000 1.051 56 L CA 0.442 55.430 54.840 0.247 0.000 0.824 56 L CB 1.045 43.289 42.059 0.308 0.000 1.206 56 L HN 0.723 nan 8.230 nan 0.000 0.429 57 S N 4.257 120.107 115.700 0.250 0.000 2.578 57 S HA 0.918 5.388 4.470 -0.000 0.000 0.301 57 S C -0.876 173.881 174.600 0.262 0.000 1.091 57 S CA -0.500 57.772 58.200 0.120 0.000 1.032 57 S CB 1.642 64.876 63.200 0.056 0.000 1.064 57 S HN 0.731 nan 8.310 nan 0.000 0.508 58 Y N -2.123 118.249 120.300 0.120 0.000 2.620 58 Y HA 0.682 5.231 4.550 -0.000 0.000 0.331 58 Y C -1.917 174.099 175.900 0.193 0.000 1.173 58 Y CA -1.507 56.687 58.100 0.156 0.000 1.076 58 Y CB 0.359 38.898 38.460 0.131 0.000 1.336 58 Y HN 0.523 nan 8.280 nan 0.000 0.459 59 V N 3.401 123.526 119.914 0.352 0.000 2.513 59 V HA 0.731 4.851 4.120 -0.000 0.000 0.299 59 V C -1.091 175.251 176.094 0.413 0.000 1.035 59 V CA -0.683 61.782 62.300 0.276 0.000 0.889 59 V CB 1.329 33.291 31.823 0.233 0.000 0.988 59 V HN 0.955 nan 8.190 nan 0.000 0.440 60 Y N 0.963 121.377 120.300 0.189 0.000 2.641 60 Y HA 0.616 5.166 4.550 -0.000 0.000 0.333 60 Y C -0.824 175.196 175.900 0.199 0.000 1.174 60 Y CA -1.281 56.933 58.100 0.191 0.000 1.057 60 Y CB 1.190 39.781 38.460 0.218 0.000 1.322 60 Y HN 0.592 nan 8.280 nan 0.000 0.457 61 E N 4.232 124.533 120.200 0.169 0.000 2.180 61 E HA 0.119 4.469 4.350 -0.000 0.000 0.283 61 E C -0.309 176.425 176.600 0.223 0.000 1.061 61 E CA -0.551 55.930 56.400 0.135 0.000 0.861 61 E CB 0.333 30.116 29.700 0.139 0.000 1.056 61 E HN 0.642 nan 8.360 nan 0.000 0.407 66 D N 0.555 120.970 120.400 0.025 0.000 2.363 66 D HA 0.519 5.159 4.640 -0.000 0.000 0.220 66 D C 2.181 178.464 176.300 -0.029 0.000 0.994 66 D CA 1.809 55.808 54.000 -0.002 0.000 0.890 66 D CB -0.394 40.416 40.800 0.016 0.000 0.906 66 D HN 1.070 nan 8.370 nan 0.000 0.530 67 L N 0.315 121.555 121.223 0.028 0.000 1.988 67 L HA 0.433 4.773 4.340 -0.000 0.000 0.207 67 L C 3.226 180.098 176.870 0.004 0.000 1.071 67 L CA 2.404 57.264 54.840 0.033 0.000 0.744 67 L CB -1.614 40.514 42.059 0.114 0.000 0.893 67 L HN 0.595 nan 8.230 nan 0.000 0.433 68 A N -1.237 121.592 122.820 0.015 0.000 1.978 68 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 68 A C 2.785 180.362 177.584 -0.012 0.000 1.170 68 A CA 2.380 54.422 52.037 0.008 0.000 0.636 68 A CB -0.954 18.052 19.000 0.010 0.000 0.810 68 A HN 0.866 nan 8.150 nan 0.000 0.448 69 S N -0.619 115.065 115.700 -0.027 0.000 2.351 69 S HA -0.232 4.238 4.470 -0.000 0.000 0.220 69 S C 2.458 177.014 174.600 -0.072 0.000 1.035 69 S CA 2.569 60.741 58.200 -0.047 0.000 1.031 69 S CB -0.568 62.599 63.200 -0.056 0.000 0.928 69 S HN 0.832 nan 8.310 nan 0.000 0.433 70 R N 0.666 121.100 120.500 -0.110 0.000 2.083 70 R HA 0.010 4.350 4.340 -0.000 0.000 0.237 70 R C 2.657 178.919 176.300 -0.064 0.000 1.137 70 R CA 2.186 58.197 56.100 -0.149 0.000 0.951 70 R CB -2.202 27.958 30.300 -0.233 0.000 0.851 70 R HN 0.880 nan 8.270 nan 0.000 0.434 71 I N 0.547 121.107 120.570 -0.017 0.000 2.361 71 I HA 0.183 4.353 4.170 -0.000 0.000 0.251 71 I C 2.988 179.123 176.117 0.029 0.000 1.133 71 I CA 2.364 63.682 61.300 0.031 0.000 1.413 71 I CB -1.475 36.546 38.000 0.035 0.000 1.073 71 I HN 0.587 nan 8.210 nan 0.000 0.424 72 V N -1.155 118.763 119.914 0.007 0.000 2.515 72 V HA -0.179 3.940 4.120 -0.000 0.000 0.250 72 V C 2.662 178.778 176.094 0.036 0.000 1.058 72 V CA 3.044 65.352 62.300 0.013 0.000 1.064 72 V CB -0.749 31.072 31.823 -0.003 0.000 0.675 72 V HN 0.561 nan 8.190 nan 0.000 0.461 73 S N -0.948 114.758 115.700 0.009 0.000 2.335 73 S HA -0.188 4.282 4.470 -0.000 0.000 0.217 73 S C 2.209 176.902 174.600 0.156 0.000 1.032 73 S CA 1.972 60.181 58.200 0.014 0.000 0.985 73 S CB -0.314 62.786 63.200 -0.167 0.000 0.896 73 S HN 0.715 nan 8.310 nan 0.000 0.445 74 T N 0.909 115.555 114.554 0.155 0.000 2.751 74 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 74 T C 1.687 176.652 174.700 0.442 0.000 1.045 74 T CA 2.027 64.374 62.100 0.411 0.000 1.142 74 T CB -0.174 68.853 68.868 0.265 0.000 0.851 74 T HN 0.364 nan 8.240 nan 0.000 0.474 75 Q N -1.613 118.330 119.800 0.237 0.000 2.274 75 Q HA 0.224 4.564 4.340 -0.000 0.000 0.172 75 Q C 2.364 178.426 176.000 0.103 0.000 0.613 75 Q CA 1.203 57.048 55.803 0.070 0.000 0.789 75 Q CB -0.821 27.860 28.738 -0.095 0.000 1.125 75 Q HN 0.573 nan 8.270 nan 0.000 0.501 76 H N -1.430 117.675 119.070 0.059 0.000 2.321 76 H HA -0.179 4.377 4.556 -0.000 0.000 0.295 76 H C 1.937 177.307 175.328 0.070 0.000 1.102 76 H CA 3.628 59.705 56.048 0.048 0.000 1.266 76 H CB -1.727 28.049 29.762 0.023 0.000 1.363 76 H HN 0.684 nan 8.280 nan 0.000 0.492 77 H N 0.028 119.157 119.070 0.099 0.000 2.317 77 H HA 0.177 4.733 4.556 -0.000 0.000 0.304 77 H C 1.044 176.341 175.328 -0.051 0.000 1.067 77 H CA 0.901 56.949 56.048 0.000 0.000 1.352 77 H CB -0.142 29.615 29.762 -0.008 0.000 1.398 77 H HN 0.880 nan 8.280 nan 0.000 0.510 78 H N -1.209 117.991 119.070 0.215 0.000 2.600 78 H HA 0.575 5.130 4.556 -0.000 0.000 0.357 78 H C -1.029 174.454 175.328 0.258 0.000 1.106 78 H CA -0.080 56.106 56.048 0.229 0.000 1.193 78 H CB 1.986 31.974 29.762 0.378 0.000 1.594 78 H HN 0.827 nan 8.280 nan 0.000 0.526 79 H N 0.038 119.179 119.070 0.117 0.000 2.849 79 H HA 0.339 4.895 4.556 -0.000 0.000 0.271 79 H C 0.095 175.385 175.328 -0.063 0.000 1.461 79 H CA 0.880 56.909 56.048 -0.031 0.000 1.146 79 H CB 0.497 30.287 29.762 0.046 0.000 1.834 79 H HN 0.752 nan 8.280 nan 0.000 0.555 80 D N -0.679 118.967 120.400 -1.257 0.000 2.954 80 D HA -0.152 4.488 4.640 -0.000 0.000 0.200 80 D C 0.654 176.686 176.300 -0.447 0.000 1.022 80 D CA 1.123 54.596 54.000 -0.879 0.000 1.003 80 D CB -2.172 38.322 40.800 -0.509 0.000 1.073 80 D HN 0.523 nan 8.370 nan 0.000 0.438 81 L N -0.029 120.943 121.223 -0.418 0.000 2.513 81 L HA 0.338 4.678 4.340 -0.000 0.000 0.222 81 L C 1.715 178.388 176.870 -0.328 0.000 1.096 81 L CA 0.735 55.359 54.840 -0.360 0.000 0.857 81 L CB 0.688 42.486 42.059 -0.436 0.000 1.026 81 L HN 0.344 nan 8.230 nan 0.000 0.469 82 S N -0.524 115.006 115.700 -0.283 0.000 2.523 82 S HA 0.227 4.697 4.470 -0.000 0.000 0.275 82 S C 0.897 175.444 174.600 -0.088 0.000 1.281 82 S CA -0.503 57.605 58.200 -0.153 0.000 1.050 82 S CB 1.697 64.872 63.200 -0.042 0.000 0.937 82 S HN -0.014 nan 8.310 nan 0.000 0.492 83 V N 3.997 123.888 119.914 -0.038 0.000 2.521 83 V HA 0.523 4.643 4.120 -0.000 0.000 0.239 83 V C 0.803 176.915 176.094 0.029 0.000 1.053 83 V CA 1.226 63.532 62.300 0.010 0.000 1.073 83 V CB -0.247 31.627 31.823 0.085 0.000 0.746 83 V HN 1.008 nan 8.190 nan 0.000 0.476 84 A N -1.180 121.658 122.820 0.031 0.000 2.583 84 A HA 0.649 4.969 4.320 -0.000 0.000 0.292 84 A C -0.806 176.781 177.584 0.005 0.000 1.045 84 A CA -0.290 51.763 52.037 0.026 0.000 0.672 84 A CB 1.256 20.270 19.000 0.023 0.000 1.283 84 A HN 0.053 nan 8.150 nan 0.000 0.419 85 T N 1.379 115.917 114.554 -0.026 0.000 2.841 85 T HA 0.557 4.907 4.350 -0.000 0.000 0.285 85 T C -0.989 173.553 174.700 -0.263 0.000 0.991 85 T CA -0.299 61.722 62.100 -0.132 0.000 0.966 85 T CB 1.184 69.969 68.868 -0.140 0.000 0.962 85 T HN 0.787 nan 8.240 nan 0.000 0.438 86 L N 3.693 124.747 121.223 -0.282 0.000 2.307 86 L HA 0.551 4.890 4.340 -0.000 0.000 0.282 86 L C -0.919 175.697 176.870 -0.423 0.000 1.051 86 L CA -0.229 54.456 54.840 -0.258 0.000 0.804 86 L CB 0.591 42.561 42.059 -0.148 0.000 1.197 86 L HN 0.699 nan 8.230 nan 0.000 0.431 87 H N 3.208 122.200 119.070 -0.131 0.000 2.547 87 H HA 0.726 5.282 4.556 -0.000 0.000 0.342 87 H C -1.134 174.010 175.328 -0.306 0.000 1.048 87 H CA -0.661 55.258 56.048 -0.215 0.000 1.204 87 H CB 1.817 31.453 29.762 -0.210 0.000 1.493 87 H HN 0.361 nan 8.280 nan 0.000 0.511 88 V N 3.791 123.559 119.914 -0.244 0.000 2.623 88 V HA 0.115 4.235 4.120 -0.000 0.000 0.304 88 V C -0.546 175.351 176.094 -0.328 0.000 1.054 88 V CA -0.984 61.145 62.300 -0.286 0.000 0.882 88 V CB 1.546 33.271 31.823 -0.164 0.000 1.002 88 V HN 0.850 nan 8.190 nan 0.000 0.424 89 H N 5.748 124.746 119.070 -0.120 0.000 2.864 89 H HA 0.304 4.860 4.556 -0.000 0.000 0.281 89 H C 1.043 176.304 175.328 -0.111 0.000 1.093 89 H CA -0.117 55.845 56.048 -0.142 0.000 1.453 89 H CB 1.097 30.798 29.762 -0.102 0.000 1.462 89 H HN 0.739 nan 8.280 nan 0.000 0.480 90 I N 0.122 120.684 120.570 -0.013 0.000 3.684 90 I HA 0.045 4.215 4.170 -0.000 0.000 0.304 90 I C -0.219 175.863 176.117 -0.059 0.000 1.278 90 I CA -0.146 61.128 61.300 -0.043 0.000 1.272 90 I CB -0.199 37.765 38.000 -0.060 0.000 1.029 90 I HN 0.397 nan 8.210 nan 0.000 0.458 91 N N -1.675 116.989 118.700 -0.060 0.000 3.576 91 N HA -0.006 4.733 4.740 -0.000 0.000 0.264 91 N C 0.333 175.756 175.510 -0.145 0.000 1.356 91 N CA -0.611 52.328 53.050 -0.185 0.000 0.797 91 N CB 0.051 38.447 38.487 -0.150 0.000 1.568 91 N HN -0.122 nan 8.380 nan 0.000 0.405 92 H N -0.539 118.545 119.070 0.023 0.000 2.390 92 H HA -0.074 4.482 4.556 -0.000 0.000 0.298 92 H C -0.036 175.306 175.328 0.024 0.000 1.106 92 H CA 2.211 58.261 56.048 0.004 0.000 1.297 92 H CB -0.092 29.663 29.762 -0.011 0.000 1.375 92 H HN 0.565 nan 8.280 nan 0.000 0.509 93 D N 0.344 120.835 120.400 0.150 0.000 2.490 93 D HA -0.004 4.636 4.640 -0.000 0.000 0.244 93 D C 0.235 176.645 176.300 0.184 0.000 0.979 93 D CA 0.180 54.252 54.000 0.120 0.000 0.924 93 D CB 0.132 40.985 40.800 0.088 0.000 1.075 93 D HN 0.218 nan 8.370 nan 0.000 0.488 94 D N 0.832 121.298 120.400 0.110 0.000 2.308 94 D HA 0.121 4.761 4.640 -0.000 0.000 0.251 94 D C -0.356 175.908 176.300 -0.060 0.000 1.127 94 D CA -0.115 53.905 54.000 0.034 0.000 0.876 94 D CB 1.971 42.788 40.800 0.029 0.000 1.176 94 D HN -0.005 nan 8.370 nan 0.000 0.446 95 C N 3.497 122.634 119.300 -0.272 0.000 2.329 95 C HA 0.506 4.966 4.460 -0.000 0.000 0.329 95 C C -0.488 174.340 174.990 -0.269 0.000 1.275 95 C CA -0.828 57.954 59.018 -0.393 0.000 1.726 95 C CB -0.162 27.140 27.740 -0.729 0.000 2.291 95 C HN 0.512 nan 8.230 nan 0.000 0.514 96 L N 5.967 127.069 121.223 -0.202 0.000 2.264 96 L HA 0.590 4.930 4.340 -0.000 0.000 0.289 96 L C -0.174 176.565 176.870 -0.218 0.000 1.044 96 L CA 0.709 55.449 54.840 -0.166 0.000 0.807 96 L CB 0.618 42.593 42.059 -0.140 0.000 1.192 96 L HN 0.743 nan 8.230 nan 0.000 0.425 97 E N 5.149 125.150 120.200 -0.332 0.000 2.199 97 E HA 0.545 4.895 4.350 -0.000 0.000 0.269 97 E C -1.251 175.042 176.600 -0.512 0.000 0.899 97 E CA -0.535 55.583 56.400 -0.469 0.000 0.772 97 E CB 1.925 31.290 29.700 -0.559 0.000 1.155 97 E HN 0.622 nan 8.360 nan 0.000 0.408 98 I N 2.563 122.933 120.570 -0.334 0.000 2.439 98 I HA 0.394 4.564 4.170 -0.000 0.000 0.283 98 I C -0.593 175.462 176.117 -0.102 0.000 1.023 98 I CA -0.568 60.627 61.300 -0.175 0.000 1.100 98 I CB 1.787 39.713 38.000 -0.124 0.000 1.238 98 I HN 0.424 nan 8.210 nan 0.000 0.445 99 A N 6.560 129.392 122.820 0.019 0.000 2.271 99 A HA 0.723 5.043 4.320 -0.000 0.000 0.317 99 A C -0.465 177.169 177.584 0.083 0.000 1.245 99 A CA -0.499 51.584 52.037 0.077 0.000 0.857 99 A CB 0.946 20.077 19.000 0.218 0.000 1.175 99 A HN 0.442 nan 8.150 nan 0.000 0.512 100 V N 4.614 124.562 119.914 0.057 0.000 2.406 100 V HA 0.330 4.450 4.120 -0.000 0.000 0.272 100 V C -0.019 176.111 176.094 0.059 0.000 1.043 100 V CA 0.072 62.424 62.300 0.087 0.000 0.915 100 V CB 0.511 32.394 31.823 0.100 0.000 0.988 100 V HN 0.741 nan 8.190 nan 0.000 0.466 101 L N 5.115 126.362 121.223 0.039 0.000 2.330 101 L HA 0.761 5.101 4.340 -0.000 0.000 0.271 101 L C -0.316 176.443 176.870 -0.184 0.000 1.013 101 L CA -0.753 54.033 54.840 -0.090 0.000 0.816 101 L CB 1.913 43.905 42.059 -0.111 0.000 1.287 101 L HN 0.649 nan 8.230 nan 0.000 0.435 102 K N 1.136 121.325 120.400 -0.352 0.000 2.535 102 K HA 0.832 5.152 4.320 -0.000 0.000 0.251 102 K C -0.756 175.581 176.600 -0.439 0.000 0.942 102 K CA -0.250 55.646 56.287 -0.652 0.000 0.798 102 K CB 2.338 34.185 32.500 -1.089 0.000 1.267 102 K HN 0.807 nan 8.250 nan 0.000 0.434 103 G N 1.645 110.217 108.800 -0.380 0.000 2.350 103 G HA2 0.006 3.966 3.960 -0.000 0.000 0.276 103 G HA3 0.006 3.966 3.960 -0.000 0.000 0.276 103 G C -1.763 173.033 174.900 -0.173 0.000 1.313 103 G CA -0.757 44.197 45.100 -0.243 0.000 0.903 103 G HN 0.666 nan 8.290 nan 0.000 0.490 104 D N 0.935 121.259 120.400 -0.128 0.000 2.450 104 D HA 0.086 4.726 4.640 -0.000 0.000 0.247 104 D C 1.855 178.095 176.300 -0.101 0.000 1.162 104 D CA -0.310 53.632 54.000 -0.098 0.000 0.879 104 D CB 0.656 41.407 40.800 -0.081 0.000 1.163 104 D HN 0.259 nan 8.370 nan 0.000 0.472 105 M N 3.473 123.023 119.600 -0.084 0.000 2.195 105 M HA -0.115 4.365 4.480 -0.000 0.000 0.260 105 M C 2.031 178.270 176.300 -0.103 0.000 1.066 105 M CA 1.132 56.387 55.300 -0.074 0.000 1.089 105 M CB -1.265 31.307 32.600 -0.047 0.000 1.377 105 M HN 0.573 nan 8.290 nan 0.000 0.411 106 G N 0.399 109.117 108.800 -0.137 0.000 2.414 106 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.215 106 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.215 106 G C 1.122 175.797 174.900 -0.376 0.000 1.188 106 G CA 0.889 45.835 45.100 -0.258 0.000 0.783 106 G HN 0.367 nan 8.290 nan 0.000 0.537 107 D N 0.314 120.591 120.400 -0.204 0.000 2.104 107 D HA -0.102 4.538 4.640 -0.000 0.000 0.194 107 D C 2.724 179.021 176.300 -0.006 0.000 0.994 107 D CA 0.723 54.686 54.000 -0.061 0.000 0.830 107 D CB -0.730 40.071 40.800 0.003 0.000 0.959 107 D HN 0.150 nan 8.370 nan 0.000 0.452 108 V N 1.044 120.925 119.914 -0.055 0.000 2.324 108 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 108 V C 2.403 178.528 176.094 0.052 0.000 1.060 108 V CA 1.858 64.145 62.300 -0.021 0.000 1.042 108 V CB -0.453 31.336 31.823 -0.057 0.000 0.650 108 V HN 0.272 nan 8.190 nan 0.000 0.450 109 Q N -1.514 118.283 119.800 -0.005 0.000 2.172 109 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 109 Q C 2.078 178.155 176.000 0.128 0.000 0.964 109 Q CA 1.508 57.332 55.803 0.035 0.000 0.855 109 Q CB -0.192 28.545 28.738 -0.001 0.000 0.918 109 Q HN 0.769 nan 8.270 nan 0.000 0.444 110 H N -0.728 118.364 119.070 0.037 0.000 2.363 110 H HA -0.103 4.453 4.556 -0.000 0.000 0.301 110 H C 1.826 177.087 175.328 -0.113 0.000 1.074 110 H CA 0.908 56.982 56.048 0.043 0.000 1.354 110 H CB 0.023 29.892 29.762 0.179 0.000 1.397 110 H HN 0.212 nan 8.280 nan 0.000 0.516 111 F N 1.826 121.572 119.950 -0.339 0.000 2.095 111 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 111 F C 2.510 178.126 175.800 -0.307 0.000 1.104 111 F CA 1.267 58.818 58.000 -0.748 0.000 1.232 111 F CB -0.350 38.314 39.000 -0.560 0.000 0.987 111 F HN 0.058 nan 8.300 nan 0.000 0.475 112 A N -0.170 122.618 122.820 -0.053 0.000 1.972 112 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 112 A C 1.907 179.389 177.584 -0.170 0.000 1.169 112 A CA 1.921 53.897 52.037 -0.102 0.000 0.635 112 A CB -0.947 18.082 19.000 0.047 0.000 0.810 112 A HN 0.479 nan 8.150 nan 0.000 0.446 113 D N 0.154 120.489 120.400 -0.108 0.000 2.117 113 D HA -0.099 4.540 4.640 -0.000 0.000 0.198 113 D C 1.266 177.472 176.300 -0.156 0.000 0.982 113 D CA 1.271 55.215 54.000 -0.092 0.000 0.828 113 D CB -0.334 40.450 40.800 -0.027 0.000 0.967 113 D HN 0.342 nan 8.370 nan 0.000 0.464 114 D N -0.253 120.022 120.400 -0.208 0.000 2.178 114 D HA -0.080 4.560 4.640 -0.000 0.000 0.202 114 D C 2.192 178.299 176.300 -0.321 0.000 0.974 114 D CA 0.306 54.175 54.000 -0.219 0.000 0.841 114 D CB 0.005 40.706 40.800 -0.165 0.000 0.953 114 D HN 0.070 nan 8.370 nan 0.000 0.478 115 V N 0.854 120.478 119.914 -0.483 0.000 2.302 115 V HA -0.146 3.974 4.120 -0.000 0.000 0.243 115 V C 2.493 178.328 176.094 -0.431 0.000 1.036 115 V CA 0.911 62.880 62.300 -0.552 0.000 1.020 115 V CB -0.245 31.120 31.823 -0.763 0.000 0.657 115 V HN 0.157 nan 8.190 nan 0.000 0.453 116 I N 0.630 121.003 120.570 -0.327 0.000 2.179 116 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 116 I C 2.775 178.798 176.117 -0.156 0.000 1.088 116 I CA 1.501 62.678 61.300 -0.206 0.000 1.357 116 I CB -0.794 37.136 38.000 -0.116 0.000 1.051 116 I HN 0.302 nan 8.210 nan 0.000 0.409 117 A N 0.148 122.881 122.820 -0.145 0.000 1.915 117 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 117 A C 1.281 178.802 177.584 -0.105 0.000 1.198 117 A CA 1.313 53.286 52.037 -0.107 0.000 0.647 117 A CB -0.788 18.150 19.000 -0.102 0.000 0.825 117 A HN 0.472 nan 8.150 nan 0.000 0.456 118 Q N -0.114 119.602 119.800 -0.139 0.000 2.568 118 Q HA -0.094 4.246 4.340 -0.000 0.000 0.367 118 Q C 0.352 176.303 176.000 -0.081 0.000 1.138 118 Q CA 0.545 56.275 55.803 -0.122 0.000 1.109 118 Q CB 0.076 28.710 28.738 -0.174 0.000 1.138 118 Q HN 0.572 nan 8.270 nan 0.000 0.419 119 R N 0.539 121.005 120.500 -0.056 0.000 2.370 119 R HA 0.237 4.577 4.340 -0.000 0.000 0.309 119 R C 0.968 177.264 176.300 -0.008 0.000 1.059 119 R CA 1.131 57.214 56.100 -0.028 0.000 0.981 119 R CB -0.043 30.244 30.300 -0.021 0.000 0.972 119 R HN 0.861 nan 8.270 nan 0.000 0.437 120 G N 2.431 111.240 108.800 0.014 0.000 2.259 120 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 120 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 120 G C -0.278 174.683 174.900 0.101 0.000 1.001 120 G CA -0.091 45.045 45.100 0.060 0.000 0.627 120 G HN 0.528 nan 8.290 nan 0.000 0.501 121 V N 2.278 122.223 119.914 0.053 0.000 2.455 121 V HA 0.635 4.755 4.120 -0.000 0.000 0.273 121 V C 0.783 176.927 176.094 0.083 0.000 1.045 121 V CA 0.062 62.418 62.300 0.094 0.000 0.976 121 V CB 0.939 32.733 31.823 -0.048 0.000 0.993 121 V HN 0.458 nan 8.190 nan 0.000 0.475 122 R N 2.328 122.915 120.500 0.146 0.000 2.902 122 R HA 0.591 4.931 4.340 -0.000 0.000 0.258 122 R C 0.356 176.731 176.300 0.124 0.000 1.071 122 R CA -0.917 55.194 56.100 0.019 0.000 1.024 122 R CB 0.608 30.877 30.300 -0.052 0.000 1.184 122 R HN 0.784 nan 8.270 nan 0.000 0.492 123 H N -1.385 117.751 119.070 0.111 0.000 2.690 123 H HA -0.156 4.400 4.556 -0.000 0.000 0.309 123 H C 0.094 175.517 175.328 0.159 0.000 1.138 123 H CA 0.837 56.954 56.048 0.115 0.000 1.142 123 H CB -1.545 28.274 29.762 0.095 0.000 1.410 123 H HN 0.825 nan 8.280 nan 0.000 0.409 124 G N 0.664 109.591 108.800 0.213 0.000 2.343 124 G HA2 0.237 4.197 3.960 -0.000 0.000 0.254 124 G HA3 0.237 4.197 3.960 -0.000 0.000 0.254 124 G C -0.142 174.886 174.900 0.214 0.000 1.277 124 G CA -0.012 45.220 45.100 0.221 0.000 0.909 124 G HN 0.513 nan 8.290 nan 0.000 0.502 125 H N 2.368 121.524 119.070 0.143 0.000 2.771 125 H HA 0.487 5.043 4.556 -0.000 0.000 0.361 125 H C -1.692 173.697 175.328 0.103 0.000 1.108 125 H CA -0.813 55.296 56.048 0.102 0.000 1.201 125 H CB 2.206 32.022 29.762 0.089 0.000 1.681 125 H HN 0.409 nan 8.280 nan 0.000 0.534 126 L N 4.616 125.679 121.223 -0.267 0.000 2.349 126 L HA 0.329 4.669 4.340 -0.000 0.000 0.278 126 L C -0.651 176.163 176.870 -0.094 0.000 0.996 126 L CA -0.286 54.518 54.840 -0.060 0.000 0.825 126 L CB 1.578 43.604 42.059 -0.055 0.000 1.243 126 L HN 0.703 nan 8.230 nan 0.000 0.412 127 Q N 5.297 125.183 119.800 0.143 0.000 2.413 127 Q HA 0.395 4.735 4.340 -0.000 0.000 0.258 127 Q C -1.327 174.737 176.000 0.106 0.000 1.037 127 Q CA -0.571 55.335 55.803 0.172 0.000 0.764 127 Q CB 1.005 29.895 28.738 0.255 0.000 1.217 127 Q HN 0.812 nan 8.270 nan 0.000 0.490 128 C N 3.849 123.189 119.300 0.067 0.000 2.605 128 C HA 0.353 4.813 4.460 -0.000 0.000 0.404 128 C C 0.265 175.298 174.990 0.071 0.000 1.284 128 C CA -0.305 58.749 59.018 0.060 0.000 2.199 128 C CB -0.242 27.516 27.740 0.031 0.000 2.647 128 C HN 0.801 nan 8.230 nan 0.000 0.604 129 L N 5.155 126.430 121.223 0.087 0.000 2.480 129 L HA 0.279 4.619 4.340 -0.000 0.000 0.253 129 L C -2.120 174.810 176.870 0.100 0.000 1.324 129 L CA -1.123 53.773 54.840 0.094 0.000 0.916 129 L CB 0.841 42.972 42.059 0.121 0.000 1.160 129 L HN 0.495 nan 8.230 nan 0.000 0.503 130 P HA -0.008 nan 4.420 nan 0.000 0.271 130 P C -0.472 176.865 177.300 0.062 0.000 1.218 130 P CA -0.378 62.753 63.100 0.051 0.000 0.780 130 P CB 1.019 32.736 31.700 0.027 0.000 0.901 131 K N 1.620 122.060 120.400 0.066 0.000 2.437 131 K HA 0.114 4.434 4.320 -0.000 0.000 0.277 131 K C 0.784 177.408 176.600 0.039 0.000 1.073 131 K CA 0.244 56.571 56.287 0.066 0.000 1.105 131 K CB -0.112 32.424 32.500 0.060 0.000 0.881 131 K HN 0.582 nan 8.250 nan 0.000 0.475 132 E N 0.000 120.220 120.200 0.033 0.000 2.725 132 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 132 E CA 0.000 56.411 56.400 0.019 0.000 0.976 132 E CB 0.000 29.707 29.700 0.012 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440