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 3ae4_1_D DATA FIRST_RESID 35 DATA SEQUENCE SSKAASLHWT GERVVSVLLL GLLPAAYLNP CSAMDYSLAA ALTLHGHWGI DATA SEQUENCE GQVVTDYVRG DALQKAAKAG LLALSAFTFA GLCYFNYHDV GICKAVAMLW DATA SEQUENCE KL 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.594 174.600 -0.010 0.000 1.055 35 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 35 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 36 S N 1.157 116.852 115.700 -0.009 0.000 2.617 36 S HA 0.439 4.909 4.470 -0.001 0.000 0.259 36 S C 0.432 175.026 174.600 -0.010 0.000 1.301 36 S CA -0.097 58.100 58.200 -0.006 0.000 0.984 36 S CB 0.462 63.660 63.200 -0.003 0.000 0.954 36 S HN 0.508 nan 8.310 nan 0.000 0.572 37 K N 1.657 122.054 120.400 -0.006 0.000 3.135 37 K HA 0.330 4.649 4.320 -0.001 0.000 0.210 37 K C 0.759 177.358 176.600 -0.001 0.000 1.176 37 K CA -0.171 56.111 56.287 -0.009 0.000 1.064 37 K CB 0.426 32.922 32.500 -0.006 0.000 1.009 37 K HN 0.521 nan 8.250 nan 0.000 0.472 38 A N 0.934 123.752 122.820 -0.004 0.000 1.969 38 A HA -0.078 4.242 4.320 -0.001 0.000 0.218 38 A C 2.238 179.826 177.584 0.008 0.000 1.169 38 A CA 1.796 53.836 52.037 0.004 0.000 0.635 38 A CB -0.168 18.831 19.000 -0.002 0.000 0.810 38 A HN 0.435 nan 8.150 nan 0.000 0.445 39 A N 0.227 123.038 122.820 -0.015 0.000 1.897 39 A HA -0.013 4.307 4.320 -0.001 0.000 0.215 39 A C 2.480 180.084 177.584 0.033 0.000 1.181 39 A CA 2.002 54.023 52.037 -0.027 0.000 0.620 39 A CB -0.790 18.172 19.000 -0.062 0.000 0.821 39 A HN 0.890 nan 8.150 nan 0.000 0.443 40 S N -0.248 115.461 115.700 0.016 0.000 2.414 40 S HA 0.038 4.508 4.470 -0.001 0.000 0.227 40 S C 1.825 176.504 174.600 0.132 0.000 1.022 40 S CA 1.047 59.272 58.200 0.042 0.000 0.958 40 S CB -0.566 62.610 63.200 -0.041 0.000 0.797 40 S HN 0.393 nan 8.310 nan 0.000 0.493 41 L N 0.909 122.180 121.223 0.081 0.000 2.141 41 L HA -0.085 4.255 4.340 -0.001 0.000 0.209 41 L C 3.046 179.931 176.870 0.024 0.000 1.094 41 L CA 1.546 56.424 54.840 0.062 0.000 0.763 41 L CB -0.631 41.447 42.059 0.031 0.000 0.908 41 L HN 0.487 nan 8.230 nan 0.000 0.437 42 H N -0.892 118.122 119.070 -0.094 0.000 2.293 42 H HA -0.276 4.280 4.556 -0.001 0.000 0.300 42 H C 2.065 177.259 175.328 -0.223 0.000 1.082 42 H CA 2.372 58.252 56.048 -0.280 0.000 1.308 42 H CB -0.270 29.328 29.762 -0.273 0.000 1.375 42 H HN 0.452 nan 8.280 nan 0.000 0.495 43 W N 1.951 123.233 121.300 -0.031 0.000 2.335 43 W HA -0.252 4.408 4.660 -0.000 0.000 0.311 43 W C 2.849 179.335 176.519 -0.055 0.000 1.213 43 W CA 3.340 60.668 57.345 -0.030 0.000 1.274 43 W CB -0.564 28.888 29.460 -0.013 0.000 1.148 43 W HN 0.341 nan 8.180 nan 0.000 0.498 44 T N -2.550 112.178 114.554 0.290 0.000 2.867 44 T HA -0.059 4.290 4.350 -0.001 0.000 0.268 44 T C 1.946 176.624 174.700 -0.036 0.000 1.057 44 T CA 1.471 63.652 62.100 0.136 0.000 1.136 44 T CB -1.293 67.703 68.868 0.214 0.000 0.874 44 T HN 0.237 nan 8.240 nan 0.000 0.466 45 G N 1.252 110.005 108.800 -0.077 0.000 2.418 45 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.217 45 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.217 45 G C 1.508 176.436 174.900 0.047 0.000 1.158 45 G CA 0.708 45.778 45.100 -0.050 0.000 0.771 45 G HN 0.614 nan 8.290 nan 0.000 0.545 46 E N 0.125 120.220 120.200 -0.175 0.000 2.058 46 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 46 E C 2.821 179.397 176.600 -0.040 0.000 0.997 46 E CA 0.800 57.191 56.400 -0.016 0.000 0.801 46 E CB -0.028 29.549 29.700 -0.204 0.000 0.746 46 E HN 0.156 nan 8.360 nan 0.000 0.450 47 R N 0.477 120.826 120.500 -0.252 0.000 2.115 47 R HA -0.058 4.282 4.340 -0.001 0.000 0.230 47 R C 2.391 178.641 176.300 -0.082 0.000 1.111 47 R CA 0.547 56.503 56.100 -0.240 0.000 0.976 47 R CB -1.069 28.960 30.300 -0.451 0.000 0.870 47 R HN 0.131 nan 8.270 nan 0.000 0.445 48 V N 1.580 121.472 119.914 -0.036 0.000 2.220 48 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 48 V C 2.638 178.753 176.094 0.036 0.000 1.049 48 V CA 2.194 64.502 62.300 0.013 0.000 1.003 48 V CB -0.777 31.070 31.823 0.040 0.000 0.634 48 V HN 0.232 nan 8.190 nan 0.000 0.444 49 V N -2.042 117.925 119.914 0.088 0.000 2.594 49 V HA -0.188 3.931 4.120 -0.001 0.000 0.253 49 V C 2.239 178.369 176.094 0.060 0.000 1.069 49 V CA 2.239 64.583 62.300 0.074 0.000 1.082 49 V CB -0.881 30.988 31.823 0.077 0.000 0.680 49 V HN 0.472 nan 8.190 nan 0.000 0.469 50 S N 1.501 117.265 115.700 0.106 0.000 2.348 50 S HA -0.157 4.313 4.470 -0.001 0.000 0.221 50 S C 2.050 176.621 174.600 -0.049 0.000 1.033 50 S CA 1.913 60.133 58.200 0.033 0.000 1.010 50 S CB -0.528 62.729 63.200 0.095 0.000 0.891 50 S HN 0.956 nan 8.310 nan 0.000 0.442 51 V N 0.120 120.018 119.914 -0.027 0.000 2.913 51 V HA 0.048 4.167 4.120 -0.001 0.000 0.260 51 V C 1.907 177.983 176.094 -0.030 0.000 1.098 51 V CA 1.146 63.428 62.300 -0.030 0.000 1.121 51 V CB -0.655 31.156 31.823 -0.020 0.000 0.714 51 V HN 0.330 nan 8.190 nan 0.000 0.487 52 L N -0.468 120.740 121.223 -0.026 0.000 2.162 52 L HA 0.210 4.549 4.340 -0.001 0.000 0.205 52 L C 2.150 178.995 176.870 -0.042 0.000 1.086 52 L CA 1.812 56.638 54.840 -0.023 0.000 0.778 52 L CB -0.464 41.589 42.059 -0.010 0.000 0.928 52 L HN 0.382 nan 8.230 nan 0.000 0.446 53 L N -0.999 120.179 121.223 -0.075 0.000 2.093 53 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 53 L C 2.168 178.980 176.870 -0.097 0.000 1.085 53 L CA 1.537 56.313 54.840 -0.107 0.000 0.755 53 L CB -0.636 41.297 42.059 -0.210 0.000 0.904 53 L HN 0.324 nan 8.230 nan 0.000 0.435 54 L N -0.616 120.551 121.223 -0.094 0.000 2.275 54 L HA 0.065 4.405 4.340 -0.001 0.000 0.215 54 L C 2.182 179.025 176.870 -0.045 0.000 1.119 54 L CA 1.602 56.400 54.840 -0.070 0.000 0.790 54 L CB -0.900 41.122 42.059 -0.062 0.000 0.919 54 L HN 0.287 nan 8.230 nan 0.000 0.443 55 G N -0.703 108.075 108.800 -0.037 0.000 2.403 55 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.216 55 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.216 55 G C 1.473 176.363 174.900 -0.017 0.000 1.154 55 G CA 0.763 45.850 45.100 -0.021 0.000 0.784 55 G HN 0.390 nan 8.290 nan 0.000 0.538 56 L N -0.038 121.171 121.223 -0.023 0.000 2.270 56 L HA 0.175 4.515 4.340 -0.001 0.000 0.210 56 L C 2.774 179.636 176.870 -0.014 0.000 1.104 56 L CA 0.090 54.922 54.840 -0.014 0.000 0.804 56 L CB -0.334 41.717 42.059 -0.013 0.000 0.937 56 L HN 0.173 nan 8.230 nan 0.000 0.450 57 L N 0.498 121.703 121.223 -0.030 0.000 2.017 57 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 57 L C 0.105 176.968 176.870 -0.012 0.000 1.073 57 L CA 1.426 56.246 54.840 -0.033 0.000 0.745 57 L CB -1.903 40.122 42.059 -0.058 0.000 0.894 57 L HN 0.265 nan 8.230 nan 0.000 0.432 58 P HA -0.108 nan 4.420 nan 0.000 0.219 58 P C 1.288 178.623 177.300 0.059 0.000 1.150 58 P CA 1.569 64.682 63.100 0.022 0.000 0.814 58 P CB 0.058 31.759 31.700 0.002 0.000 0.787 59 A N 0.021 122.859 122.820 0.030 0.000 2.172 59 A HA 0.131 4.451 4.320 -0.001 0.000 0.216 59 A C 2.278 179.878 177.584 0.027 0.000 1.154 59 A CA 1.524 53.577 52.037 0.027 0.000 0.701 59 A CB -1.034 17.974 19.000 0.013 0.000 0.789 59 A HN 0.251 nan 8.150 nan 0.000 0.465 60 A N -1.637 121.204 122.820 0.034 0.000 1.956 60 A HA 0.152 4.472 4.320 -0.001 0.000 0.212 60 A C 1.995 179.600 177.584 0.034 0.000 1.188 60 A CA 1.082 53.133 52.037 0.024 0.000 0.675 60 A CB -0.642 18.365 19.000 0.012 0.000 0.845 60 A HN 0.624 nan 8.150 nan 0.000 0.455 61 Y N 0.998 121.265 120.300 -0.055 0.000 2.133 61 Y HA 0.077 4.627 4.550 -0.000 0.000 0.287 61 Y C 0.417 176.293 175.900 -0.039 0.000 1.134 61 Y CA 0.951 59.015 58.100 -0.061 0.000 1.133 61 Y CB -0.347 38.069 38.460 -0.074 0.000 0.987 61 Y HN 0.135 nan 8.280 nan 0.000 0.502 62 L N 2.684 123.924 121.223 0.028 0.000 2.361 62 L HA 0.086 4.426 4.340 -0.001 0.000 0.278 62 L C 0.062 176.896 176.870 -0.061 0.000 1.113 62 L CA 0.296 55.101 54.840 -0.058 0.000 0.849 62 L CB -0.202 41.890 42.059 0.056 0.000 1.155 62 L HN 0.517 nan 8.230 nan 0.000 0.452 63 N N 2.416 121.057 118.700 -0.099 0.000 2.568 63 N HA -0.117 4.622 4.740 -0.001 0.000 0.277 63 N C -2.688 172.792 175.510 -0.050 0.000 1.200 63 N CA -0.114 52.898 53.050 -0.063 0.000 0.702 63 N CB -0.294 38.173 38.487 -0.033 0.000 0.889 63 N HN 0.321 nan 8.380 nan 0.000 0.546 64 P HA 0.473 nan 4.420 nan 0.000 0.290 64 P C -0.132 177.154 177.300 -0.024 0.000 1.276 64 P CA -0.532 62.543 63.100 -0.041 0.000 0.808 64 P CB 0.978 32.645 31.700 -0.057 0.000 0.966 65 C N -0.410 118.889 119.300 -0.003 0.000 3.320 65 C HA 0.531 4.991 4.460 -0.001 0.000 0.335 65 C C 2.027 177.041 174.990 0.040 0.000 1.430 65 C CA -0.198 58.826 59.018 0.011 0.000 1.271 65 C CB 0.951 28.697 27.740 0.010 0.000 1.609 65 C HN 0.510 nan 8.230 nan 0.000 0.457 66 S N 0.664 116.400 115.700 0.060 0.000 2.359 66 S HA -0.159 4.311 4.470 -0.001 0.000 0.223 66 S C 2.088 176.815 174.600 0.211 0.000 1.039 66 S CA 2.868 61.150 58.200 0.137 0.000 1.042 66 S CB -0.823 62.456 63.200 0.130 0.000 0.915 66 S HN 1.701 nan 8.310 nan 0.000 0.439 67 A N 0.579 123.471 122.820 0.121 0.000 1.948 67 A HA -0.120 4.200 4.320 -0.001 0.000 0.220 67 A C 2.173 179.833 177.584 0.126 0.000 1.177 67 A CA 2.079 54.179 52.037 0.105 0.000 0.636 67 A CB -0.660 18.364 19.000 0.041 0.000 0.815 67 A HN 0.617 nan 8.150 nan 0.000 0.449 68 M N -0.424 119.231 119.600 0.091 0.000 2.288 68 M HA -0.033 4.447 4.480 -0.001 0.000 0.266 68 M C 1.226 177.567 176.300 0.068 0.000 1.072 68 M CA 1.387 56.726 55.300 0.065 0.000 1.132 68 M CB -0.264 32.355 32.600 0.033 0.000 1.386 68 M HN 0.362 nan 8.290 nan 0.000 0.432 69 D N -1.116 119.322 120.400 0.064 0.000 2.117 69 D HA -0.177 4.462 4.640 -0.001 0.000 0.197 69 D C 1.771 178.037 176.300 -0.057 0.000 0.987 69 D CA 1.560 55.547 54.000 -0.022 0.000 0.829 69 D CB -0.233 40.506 40.800 -0.101 0.000 0.961 69 D HN 0.414 nan 8.370 nan 0.000 0.460 70 Y N 1.493 121.806 120.300 0.023 0.000 2.220 70 Y HA -0.138 4.412 4.550 -0.001 0.000 0.291 70 Y C 2.807 178.752 175.900 0.076 0.000 1.129 70 Y CA 1.178 59.296 58.100 0.030 0.000 1.161 70 Y CB -0.401 38.068 38.460 0.015 0.000 0.997 70 Y HN -0.042 nan 8.280 nan 0.000 0.522 71 S N -0.469 115.357 115.700 0.211 0.000 2.423 71 S HA -0.142 4.328 4.470 -0.001 0.000 0.231 71 S C 1.867 176.521 174.600 0.090 0.000 1.014 71 S CA 0.963 59.242 58.200 0.133 0.000 0.965 71 S CB -0.615 62.636 63.200 0.086 0.000 0.785 71 S HN 0.283 nan 8.310 nan 0.000 0.495 72 L N 1.928 123.193 121.223 0.070 0.000 2.072 72 L HA 0.299 4.638 4.340 -0.001 0.000 0.205 72 L C 2.680 179.582 176.870 0.054 0.000 1.079 72 L CA 1.377 56.239 54.840 0.036 0.000 0.752 72 L CB -1.286 40.780 42.059 0.012 0.000 0.906 72 L HN 0.333 nan 8.230 nan 0.000 0.436 73 A N -0.717 122.147 122.820 0.074 0.000 1.902 73 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 73 A C 2.422 180.184 177.584 0.295 0.000 1.181 73 A CA 1.723 53.830 52.037 0.117 0.000 0.623 73 A CB -1.005 17.994 19.000 -0.002 0.000 0.818 73 A HN 0.491 nan 8.150 nan 0.000 0.443 74 A N 0.082 123.103 122.820 0.335 0.000 1.834 74 A HA 0.110 4.429 4.320 -0.001 0.000 0.216 74 A C 2.582 180.174 177.584 0.015 0.000 1.203 74 A CA 2.536 54.699 52.037 0.209 0.000 0.621 74 A CB -1.357 17.728 19.000 0.142 0.000 0.841 74 A HN 1.158 nan 8.150 nan 0.000 0.446 75 A N -1.052 121.775 122.820 0.011 0.000 1.908 75 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 75 A C 2.155 179.732 177.584 -0.011 0.000 1.181 75 A CA 1.885 53.904 52.037 -0.031 0.000 0.627 75 A CB -0.714 18.270 19.000 -0.026 0.000 0.818 75 A HN 0.513 nan 8.150 nan 0.000 0.445 76 L N 0.287 121.521 121.223 0.019 0.000 1.989 76 L HA -0.181 4.159 4.340 -0.001 0.000 0.211 76 L C 3.000 179.904 176.870 0.056 0.000 1.071 76 L CA 2.898 57.759 54.840 0.034 0.000 0.749 76 L CB -0.916 41.163 42.059 0.032 0.000 0.890 76 L HN 0.641 nan 8.230 nan 0.000 0.431 77 T N -3.574 111.015 114.554 0.059 0.000 2.904 77 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 77 T C 2.029 176.699 174.700 -0.050 0.000 1.059 77 T CA 1.055 63.185 62.100 0.050 0.000 1.137 77 T CB -0.556 68.386 68.868 0.123 0.000 0.879 77 T HN 0.267 nan 8.240 nan 0.000 0.467 78 L N 0.289 121.410 121.223 -0.171 0.000 1.988 78 L HA -0.049 4.291 4.340 -0.001 0.000 0.207 78 L C 2.817 179.458 176.870 -0.382 0.000 1.071 78 L CA 2.293 56.876 54.840 -0.429 0.000 0.744 78 L CB -0.611 41.109 42.059 -0.566 0.000 0.893 78 L HN 0.388 nan 8.230 nan 0.000 0.433 79 H N -0.618 118.296 119.070 -0.261 0.000 2.353 79 H HA -0.183 4.373 4.556 -0.001 0.000 0.298 79 H C 1.936 177.261 175.328 -0.005 0.000 1.103 79 H CA 2.098 58.093 56.048 -0.088 0.000 1.293 79 H CB -0.359 29.376 29.762 -0.044 0.000 1.372 79 H HN 0.411 nan 8.280 nan 0.000 0.501 80 G N -1.110 107.744 108.800 0.089 0.000 2.446 80 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.217 80 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.217 80 G C 1.624 176.550 174.900 0.042 0.000 1.168 80 G CA 1.255 46.395 45.100 0.067 0.000 0.771 80 G HN 0.608 nan 8.290 nan 0.000 0.551 81 H N -0.771 118.262 119.070 -0.063 0.000 2.290 81 H HA -0.103 4.453 4.556 -0.000 0.000 0.298 81 H C 2.244 177.639 175.328 0.112 0.000 1.087 81 H CA 2.053 58.088 56.048 -0.021 0.000 1.291 81 H CB -0.222 29.471 29.762 -0.115 0.000 1.369 81 H HN 0.389 nan 8.280 nan 0.000 0.492 82 W N 0.704 121.974 121.300 -0.050 0.000 2.425 82 W HA 0.084 4.744 4.660 -0.000 0.000 0.277 82 W C 2.641 179.081 176.519 -0.132 0.000 1.231 82 W CA 1.136 58.429 57.345 -0.086 0.000 1.248 82 W CB -1.192 28.221 29.460 -0.078 0.000 1.117 82 W HN 0.408 nan 8.180 nan 0.000 0.568 83 G N 0.619 109.430 108.800 0.019 0.000 2.414 83 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.215 83 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.215 83 G C 1.410 176.294 174.900 -0.026 0.000 1.188 83 G CA 1.173 46.237 45.100 -0.059 0.000 0.783 83 G HN 0.006 nan 8.290 nan 0.000 0.537 84 I N 2.110 122.663 120.570 -0.028 0.000 2.286 84 I HA -0.105 4.065 4.170 -0.001 0.000 0.248 84 I C 3.067 179.150 176.117 -0.055 0.000 1.115 84 I CA 1.262 62.545 61.300 -0.028 0.000 1.392 84 I CB -1.680 36.308 38.000 -0.020 0.000 1.065 84 I HN 0.236 nan 8.210 nan 0.000 0.418 85 G N 0.984 109.726 108.800 -0.096 0.000 2.513 85 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.219 85 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.219 85 G C 1.528 176.391 174.900 -0.063 0.000 1.160 85 G CA 0.599 45.650 45.100 -0.082 0.000 0.767 85 G HN 0.386 nan 8.290 nan 0.000 0.571 86 Q N 0.067 119.837 119.800 -0.051 0.000 2.046 86 Q HA -0.049 4.291 4.340 -0.001 0.000 0.200 86 Q C 3.037 178.962 176.000 -0.124 0.000 0.975 86 Q CA 1.320 57.076 55.803 -0.079 0.000 0.836 86 Q CB -0.846 27.859 28.738 -0.056 0.000 0.896 86 Q HN 0.445 nan 8.270 nan 0.000 0.428 87 V N 0.719 120.577 119.914 -0.094 0.000 2.343 87 V HA -0.210 3.910 4.120 -0.001 0.000 0.247 87 V C 2.559 178.606 176.094 -0.079 0.000 1.051 87 V CA 1.365 63.600 62.300 -0.109 0.000 1.036 87 V CB -0.820 31.027 31.823 0.040 0.000 0.654 87 V HN 0.071 nan 8.190 nan 0.000 0.451 88 V N 1.214 121.111 119.914 -0.028 0.000 2.233 88 V HA -0.296 3.823 4.120 -0.001 0.000 0.247 88 V C 2.875 178.948 176.094 -0.035 0.000 1.050 88 V CA 2.798 65.097 62.300 -0.003 0.000 1.010 88 V CB -1.293 30.526 31.823 -0.006 0.000 0.637 88 V HN 0.829 nan 8.190 nan 0.000 0.444 89 T N -2.622 111.889 114.554 -0.072 0.000 2.881 89 T HA -0.227 4.123 4.350 -0.001 0.000 0.270 89 T C 1.555 176.187 174.700 -0.113 0.000 1.068 89 T CA 1.658 63.709 62.100 -0.082 0.000 1.131 89 T CB -0.404 68.407 68.868 -0.096 0.000 0.871 89 T HN 0.436 nan 8.240 nan 0.000 0.479 90 D N 0.619 120.894 120.400 -0.208 0.000 2.091 90 D HA 0.009 4.649 4.640 -0.001 0.000 0.199 90 D C 1.821 177.975 176.300 -0.244 0.000 0.980 90 D CA 1.276 55.074 54.000 -0.336 0.000 0.831 90 D CB -0.225 40.167 40.800 -0.681 0.000 0.987 90 D HN 0.596 nan 8.370 nan 0.000 0.460 91 Y N 0.210 120.507 120.300 -0.004 0.000 2.479 91 Y HA 0.114 4.664 4.550 -0.000 0.000 0.283 91 Y C 1.039 176.938 175.900 -0.002 0.000 1.109 91 Y CA -0.348 57.751 58.100 -0.002 0.000 1.239 91 Y CB 0.637 39.097 38.460 -0.000 0.000 1.108 91 Y HN -0.308 nan 8.280 nan 0.000 0.548 92 V N 4.097 124.088 119.914 0.128 0.000 2.364 92 V HA 0.078 4.198 4.120 -0.001 0.000 0.252 92 V C 0.110 176.232 176.094 0.047 0.000 1.075 92 V CA -0.367 61.980 62.300 0.077 0.000 1.033 92 V CB -0.565 31.291 31.823 0.054 0.000 1.116 92 V HN 0.162 nan 8.190 nan 0.000 0.488 93 R N 3.457 123.986 120.500 0.048 0.000 2.390 93 R HA 0.618 4.958 4.340 -0.001 0.000 0.291 93 R C 0.639 176.952 176.300 0.021 0.000 1.070 93 R CA 0.424 56.544 56.100 0.032 0.000 1.014 93 R CB 1.250 31.570 30.300 0.035 0.000 1.007 93 R HN 1.013 nan 8.270 nan 0.000 0.466 94 G N 2.550 111.359 108.800 0.014 0.000 2.895 94 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.686 94 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.686 94 G C 0.260 175.165 174.900 0.009 0.000 1.108 94 G CA -0.112 44.994 45.100 0.010 0.000 0.761 94 G HN 0.661 nan 8.290 nan 0.000 0.611 95 D N 0.666 121.070 120.400 0.006 0.000 2.178 95 D HA 0.127 4.766 4.640 -0.001 0.000 0.202 95 D C 2.471 178.777 176.300 0.009 0.000 0.974 95 D CA 2.191 56.194 54.000 0.005 0.000 0.841 95 D CB -0.408 40.393 40.800 0.003 0.000 0.953 95 D HN 1.214 nan 8.370 nan 0.000 0.478 96 A N 0.763 123.589 122.820 0.010 0.000 1.865 96 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 96 A C 2.367 179.961 177.584 0.015 0.000 1.191 96 A CA 1.370 53.414 52.037 0.012 0.000 0.623 96 A CB -1.054 17.952 19.000 0.011 0.000 0.826 96 A HN 0.308 nan 8.150 nan 0.000 0.444 97 L N -1.213 120.020 121.223 0.016 0.000 2.217 97 L HA -0.159 4.181 4.340 -0.001 0.000 0.211 97 L C 2.790 179.673 176.870 0.022 0.000 1.107 97 L CA 1.338 56.190 54.840 0.020 0.000 0.783 97 L CB -0.265 41.807 42.059 0.022 0.000 0.919 97 L HN 0.553 nan 8.230 nan 0.000 0.442 98 Q N 1.160 120.971 119.800 0.018 0.000 2.061 98 Q HA -0.257 4.082 4.340 -0.001 0.000 0.204 98 Q C 2.105 178.117 176.000 0.020 0.000 0.984 98 Q CA 2.225 58.037 55.803 0.015 0.000 0.846 98 Q CB -0.029 28.713 28.738 0.006 0.000 0.902 98 Q HN 0.521 nan 8.270 nan 0.000 0.421 99 K N -0.990 119.422 120.400 0.021 0.000 2.097 99 K HA -0.000 4.320 4.320 -0.001 0.000 0.205 99 K C 2.019 178.641 176.600 0.035 0.000 1.050 99 K CA 1.276 57.580 56.287 0.027 0.000 0.938 99 K CB -0.443 32.071 32.500 0.024 0.000 0.718 99 K HN 0.163 nan 8.250 nan 0.000 0.442 100 A N 1.857 124.696 122.820 0.032 0.000 1.877 100 A HA -0.009 4.310 4.320 -0.001 0.000 0.216 100 A C 2.574 180.183 177.584 0.042 0.000 1.186 100 A CA 1.786 53.844 52.037 0.036 0.000 0.620 100 A CB -1.037 17.981 19.000 0.029 0.000 0.822 100 A HN 0.496 nan 8.150 nan 0.000 0.443 101 A N -0.385 122.458 122.820 0.039 0.000 1.883 101 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 101 A C 2.149 179.765 177.584 0.053 0.000 1.186 101 A CA 1.943 54.005 52.037 0.042 0.000 0.624 101 A CB -0.432 18.590 19.000 0.036 0.000 0.822 101 A HN 0.368 nan 8.150 nan 0.000 0.444 102 K N -0.307 120.124 120.400 0.052 0.000 2.009 102 K HA -0.125 4.195 4.320 -0.001 0.000 0.210 102 K C 2.349 179.014 176.600 0.109 0.000 1.049 102 K CA 1.486 57.816 56.287 0.072 0.000 0.929 102 K CB -0.803 31.735 32.500 0.063 0.000 0.714 102 K HN 0.461 nan 8.250 nan 0.000 0.440 103 A N 0.841 123.714 122.820 0.088 0.000 1.877 103 A HA -0.086 4.234 4.320 -0.001 0.000 0.216 103 A C 2.491 180.136 177.584 0.102 0.000 1.186 103 A CA 2.162 54.254 52.037 0.093 0.000 0.620 103 A CB -1.169 17.873 19.000 0.070 0.000 0.822 103 A HN 0.409 nan 8.150 nan 0.000 0.443 104 G N -0.091 108.760 108.800 0.085 0.000 2.442 104 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.219 104 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.219 104 G C 1.509 176.472 174.900 0.106 0.000 1.141 104 G CA 1.361 46.511 45.100 0.082 0.000 0.763 104 G HN 0.644 nan 8.290 nan 0.000 0.554 105 L N -0.118 121.178 121.223 0.121 0.000 2.072 105 L HA 0.203 4.543 4.340 -0.001 0.000 0.205 105 L C 2.446 179.469 176.870 0.256 0.000 1.079 105 L CA 1.366 56.302 54.840 0.160 0.000 0.752 105 L CB -0.550 41.576 42.059 0.112 0.000 0.906 105 L HN 0.131 nan 8.230 nan 0.000 0.436 106 L N 0.515 121.898 121.223 0.267 0.000 2.043 106 L HA -0.161 4.178 4.340 -0.001 0.000 0.212 106 L C 2.549 179.499 176.870 0.132 0.000 1.075 106 L CA 2.206 57.169 54.840 0.205 0.000 0.752 106 L CB -1.195 40.953 42.059 0.148 0.000 0.891 106 L HN 0.365 nan 8.230 nan 0.000 0.432 107 A N -0.850 122.068 122.820 0.164 0.000 1.877 107 A HA -0.212 4.108 4.320 -0.001 0.000 0.216 107 A C 2.355 180.130 177.584 0.318 0.000 1.186 107 A CA 1.924 54.103 52.037 0.237 0.000 0.620 107 A CB -1.012 18.127 19.000 0.232 0.000 0.822 107 A HN 0.503 nan 8.150 nan 0.000 0.443 108 L N -0.381 120.972 121.223 0.217 0.000 2.131 108 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 108 L C 2.595 179.586 176.870 0.203 0.000 1.092 108 L CA 1.780 56.731 54.840 0.186 0.000 0.759 108 L CB -0.110 42.022 42.059 0.120 0.000 0.903 108 L HN 0.354 nan 8.230 nan 0.000 0.435 109 S N -0.387 115.426 115.700 0.188 0.000 2.357 109 S HA -0.071 4.398 4.470 -0.001 0.000 0.221 109 S C 2.083 176.749 174.600 0.110 0.000 1.031 109 S CA 0.970 59.251 58.200 0.134 0.000 0.982 109 S CB -0.367 62.871 63.200 0.064 0.000 0.853 109 S HN 0.616 nan 8.310 nan 0.000 0.458 110 A N 0.625 123.488 122.820 0.071 0.000 1.978 110 A HA -0.044 4.276 4.320 -0.001 0.000 0.220 110 A C 1.837 179.440 177.584 0.031 0.000 1.170 110 A CA 1.305 53.358 52.037 0.025 0.000 0.636 110 A CB -0.829 18.138 19.000 -0.056 0.000 0.810 110 A HN 0.480 nan 8.150 nan 0.000 0.448 111 F N 0.187 120.178 119.950 0.067 0.000 2.259 111 F HA -0.086 4.441 4.527 -0.001 0.000 0.298 111 F C 2.705 178.539 175.800 0.057 0.000 1.088 111 F CA 1.769 59.800 58.000 0.052 0.000 1.358 111 F CB -0.339 38.679 39.000 0.030 0.000 1.040 111 F HN 0.148 nan 8.300 nan 0.000 0.505 112 T N 0.140 114.846 114.554 0.252 0.000 2.737 112 T HA -0.207 4.143 4.350 -0.001 0.000 0.265 112 T C 1.703 176.497 174.700 0.156 0.000 1.038 112 T CA 1.351 63.552 62.100 0.169 0.000 1.144 112 T CB -0.642 68.311 68.868 0.142 0.000 0.866 112 T HN 0.203 nan 8.240 nan 0.000 0.434 113 F N 2.430 122.399 119.950 0.031 0.000 2.051 113 F HA -0.021 4.506 4.527 -0.000 0.000 0.296 113 F C 2.509 178.334 175.800 0.042 0.000 1.122 113 F CA 1.187 59.194 58.000 0.013 0.000 1.201 113 F CB -0.852 38.132 39.000 -0.026 0.000 0.978 113 F HN 0.137 nan 8.300 nan 0.000 0.472 114 A N 0.270 123.073 122.820 -0.028 0.000 1.940 114 A HA -0.077 4.243 4.320 -0.001 0.000 0.219 114 A C 2.462 180.031 177.584 -0.026 0.000 1.176 114 A CA 1.695 53.671 52.037 -0.101 0.000 0.631 114 A CB -1.865 17.114 19.000 -0.035 0.000 0.814 114 A HN 0.559 nan 8.150 nan 0.000 0.446 115 G N -0.401 108.424 108.800 0.042 0.000 2.432 115 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.219 115 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.219 115 G C 1.515 176.488 174.900 0.121 0.000 1.135 115 G CA 1.009 46.173 45.100 0.106 0.000 0.767 115 G HN 0.451 nan 8.290 nan 0.000 0.550 116 L N -0.146 121.077 121.223 0.001 0.000 2.131 116 L HA -0.012 4.328 4.340 -0.001 0.000 0.206 116 L C 2.917 179.744 176.870 -0.072 0.000 1.087 116 L CA 0.364 55.189 54.840 -0.025 0.000 0.767 116 L CB -0.395 41.611 42.059 -0.090 0.000 0.917 116 L HN 0.212 nan 8.230 nan 0.000 0.441 117 C N -1.087 118.081 119.300 -0.220 0.000 2.440 117 C HA -0.205 4.255 4.460 -0.001 0.000 0.278 117 C C 2.717 177.741 174.990 0.056 0.000 1.295 117 C CA 0.372 59.270 59.018 -0.201 0.000 1.738 117 C CB -0.737 26.834 27.740 -0.280 0.000 1.987 117 C HN 0.513 nan 8.230 nan 0.000 0.492 118 Y N 0.583 120.912 120.300 0.048 0.000 2.114 118 Y HA -0.229 4.321 4.550 -0.001 0.000 0.284 118 Y C 2.265 178.280 175.900 0.192 0.000 1.143 118 Y CA 1.920 60.132 58.100 0.186 0.000 1.135 118 Y CB -0.848 37.698 38.460 0.144 0.000 0.980 118 Y HN 0.316 nan 8.280 nan 0.000 0.499 119 F N 1.299 121.298 119.950 0.081 0.000 2.192 119 F HA -0.304 4.223 4.527 -0.000 0.000 0.301 119 F C 1.940 177.659 175.800 -0.135 0.000 1.079 119 F CA 2.082 60.064 58.000 -0.030 0.000 1.303 119 F CB -0.476 38.528 39.000 0.007 0.000 1.024 119 F HN 0.127 nan 8.300 nan 0.000 0.494 120 N N -1.066 117.562 118.700 -0.119 0.000 2.171 120 N HA -0.187 4.552 4.740 -0.001 0.000 0.184 120 N C 1.699 177.113 175.510 -0.160 0.000 1.021 120 N CA 1.349 54.212 53.050 -0.312 0.000 0.854 120 N CB -0.744 37.218 38.487 -0.875 0.000 0.994 120 N HN 0.379 nan 8.380 nan 0.000 0.426 121 Y N 0.777 120.947 120.300 -0.217 0.000 2.269 121 Y HA 0.049 4.599 4.550 -0.000 0.000 0.294 121 Y C 1.759 177.368 175.900 -0.485 0.000 1.120 121 Y CA 1.346 59.300 58.100 -0.243 0.000 1.159 121 Y CB -0.177 38.161 38.460 -0.203 0.000 1.024 121 Y HN 0.204 nan 8.280 nan 0.000 0.532 122 H N -1.018 117.775 119.070 -0.461 0.000 2.586 122 H HA 0.206 4.762 4.556 -0.001 0.000 0.273 122 H C -0.163 174.853 175.328 -0.521 0.000 0.997 122 H CA 0.439 56.121 56.048 -0.610 0.000 1.177 122 H CB 0.721 29.932 29.762 -0.918 0.000 1.471 122 H HN 0.292 nan 8.280 nan 0.000 0.538 123 D N -1.174 118.937 120.400 -0.481 0.000 2.867 123 D HA 0.070 4.710 4.640 -0.001 0.000 0.308 123 D C 1.283 177.223 176.300 -0.599 0.000 1.202 123 D CA -0.647 53.007 54.000 -0.576 0.000 1.035 123 D CB 1.745 42.029 40.800 -0.859 0.000 1.427 123 D HN -0.210 nan 8.370 nan 0.000 0.570 124 V N -0.090 119.445 119.914 -0.630 0.000 2.490 124 V HA 0.155 4.275 4.120 -0.001 0.000 0.250 124 V C 1.068 176.991 176.094 -0.285 0.000 1.061 124 V CA 2.091 64.179 62.300 -0.353 0.000 1.064 124 V CB -0.807 30.909 31.823 -0.179 0.000 0.670 124 V HN 0.858 nan 8.190 nan 0.000 0.461 125 G N -1.543 107.004 108.800 -0.422 0.000 2.675 125 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.686 125 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.686 125 G C 0.127 175.177 174.900 0.251 0.000 1.215 125 G CA -0.220 44.844 45.100 -0.060 0.000 0.777 125 G HN 0.111 nan 8.290 nan 0.000 0.638 126 I N 0.283 120.986 120.570 0.221 0.000 2.127 126 I HA -0.284 3.886 4.170 -0.001 0.000 0.241 126 I C 3.142 179.307 176.117 0.081 0.000 1.075 126 I CA 2.299 63.686 61.300 0.145 0.000 1.334 126 I CB -0.613 37.406 38.000 0.032 0.000 1.040 126 I HN 0.717 nan 8.210 nan 0.000 0.405 127 C N 0.589 119.913 119.300 0.039 0.000 2.396 127 C HA -0.229 4.230 4.460 -0.001 0.000 0.281 127 C C 2.848 177.853 174.990 0.025 0.000 1.208 127 C CA 1.280 60.306 59.018 0.012 0.000 1.754 127 C CB -0.984 26.753 27.740 -0.004 0.000 2.044 127 C HN 0.425 nan 8.230 nan 0.000 0.449 128 K N 1.247 121.665 120.400 0.030 0.000 2.211 128 K HA -0.072 4.248 4.320 -0.001 0.000 0.204 128 K C 1.894 178.540 176.600 0.076 0.000 1.047 128 K CA 1.572 57.879 56.287 0.032 0.000 0.935 128 K CB -0.387 32.116 32.500 0.004 0.000 0.728 128 K HN 0.452 nan 8.250 nan 0.000 0.452 129 A N -0.212 122.688 122.820 0.132 0.000 1.898 129 A HA -0.071 4.249 4.320 -0.001 0.000 0.216 129 A C 2.247 179.914 177.584 0.139 0.000 1.181 129 A CA 1.591 53.742 52.037 0.191 0.000 0.620 129 A CB -0.608 18.598 19.000 0.343 0.000 0.819 129 A HN 0.116 nan 8.150 nan 0.000 0.442 130 V N -0.045 119.925 119.914 0.094 0.000 2.307 130 V HA -0.233 3.887 4.120 -0.001 0.000 0.245 130 V C 3.082 179.248 176.094 0.120 0.000 1.045 130 V CA 1.859 64.202 62.300 0.072 0.000 1.024 130 V CB -1.247 30.541 31.823 -0.058 0.000 0.651 130 V HN 0.607 nan 8.190 nan 0.000 0.449 131 A N -0.480 122.386 122.820 0.077 0.000 1.917 131 A HA -0.304 4.016 4.320 -0.001 0.000 0.219 131 A C 2.240 179.914 177.584 0.151 0.000 1.182 131 A CA 2.556 54.653 52.037 0.100 0.000 0.633 131 A CB -0.518 18.510 19.000 0.047 0.000 0.819 131 A HN 0.523 nan 8.150 nan 0.000 0.448 132 M N -1.699 117.978 119.600 0.129 0.000 2.156 132 M HA -0.061 4.419 4.480 -0.001 0.000 0.264 132 M C 2.164 178.555 176.300 0.151 0.000 1.067 132 M CA 1.176 56.547 55.300 0.119 0.000 1.131 132 M CB -0.334 32.324 32.600 0.096 0.000 1.368 132 M HN 0.431 nan 8.290 nan 0.000 0.416 133 L N -0.524 120.820 121.223 0.202 0.000 2.131 133 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 133 L C 1.922 178.955 176.870 0.272 0.000 1.092 133 L CA 1.798 56.776 54.840 0.229 0.000 0.759 133 L CB -0.487 41.744 42.059 0.287 0.000 0.903 133 L HN 0.411 nan 8.230 nan 0.000 0.435 134 W N -0.267 121.051 121.300 0.030 0.000 2.658 134 W HA -0.054 4.605 4.660 -0.000 0.000 0.263 134 W C 2.206 178.742 176.519 0.028 0.000 1.274 134 W CA 0.378 57.741 57.345 0.030 0.000 1.343 134 W CB 0.243 29.728 29.460 0.043 0.000 1.106 134 W HN 0.151 nan 8.180 nan 0.000 0.615 135 K N 1.301 121.820 120.400 0.198 0.000 2.365 135 K HA -0.096 4.224 4.320 -0.001 0.000 0.199 135 K C 0.836 177.460 176.600 0.040 0.000 1.045 135 K CA 0.280 56.629 56.287 0.104 0.000 0.962 135 K CB -0.373 32.184 32.500 0.095 0.000 0.759 135 K HN 0.189 nan 8.250 nan 0.000 0.469 136 L N 0.000 121.236 121.223 0.022 0.000 2.949 136 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 136 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 136 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502