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 1oxq_1_A DATA FIRST_RESID 71 DATA SEQUENCE AGATLSRGPA FPGMGSEELR LASFYDWPLT AEVPPELLAA AGFFHTGHQD DATA SEQUENCE KVRCFFCYGG LQSWKRGDDP WTEHAKWFPS CQFLLRSKGR DFVHSVQET 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 71 A HA 0.000 nan 4.320 nan 0.000 0.244 71 A C 0.000 177.595 177.584 0.018 0.000 1.274 71 A CA 0.000 52.047 52.037 0.016 0.000 0.836 71 A CB 0.000 19.009 19.000 0.015 0.000 0.831 72 G N 0.487 109.299 108.800 0.021 0.000 2.421 72 G HA2 0.578 4.538 3.960 0.000 0.000 0.360 72 G HA3 0.578 4.538 3.960 0.000 0.000 0.360 72 G C 0.044 174.959 174.900 0.026 0.000 1.219 72 G CA 0.184 45.298 45.100 0.024 0.000 1.257 72 G HN 2.325 nan 8.290 nan 0.000 0.609 73 A N 1.452 124.289 122.820 0.028 0.000 2.425 73 A HA 0.802 5.123 4.320 0.000 0.000 0.242 73 A C 0.864 178.470 177.584 0.037 0.000 1.077 73 A CA 0.859 52.914 52.037 0.031 0.000 0.781 73 A CB 0.582 19.601 19.000 0.032 0.000 1.020 73 A HN 1.164 nan 8.150 nan 0.000 0.494 74 T N 1.910 116.487 114.554 0.039 0.000 2.823 74 T HA 0.427 4.777 4.350 0.000 0.000 0.279 74 T C -0.161 174.573 174.700 0.057 0.000 0.998 74 T CA -0.381 61.747 62.100 0.047 0.000 0.994 74 T CB 0.903 69.796 68.868 0.043 0.000 0.960 74 T HN 0.484 nan 8.240 nan 0.000 0.448 75 L N 3.222 124.488 121.223 0.072 0.000 2.540 75 L HA 0.172 4.512 4.340 0.000 0.000 0.276 75 L C 0.670 177.597 176.870 0.096 0.000 1.212 75 L CA 0.642 55.538 54.840 0.094 0.000 0.893 75 L CB 0.197 42.327 42.059 0.118 0.000 1.138 75 L HN 0.642 nan 8.230 nan 0.000 0.491 76 S N 4.839 120.590 115.700 0.084 0.000 2.572 76 S HA 0.210 4.680 4.470 0.000 0.000 0.279 76 S C 1.236 175.904 174.600 0.114 0.000 1.341 76 S CA -0.465 57.775 58.200 0.067 0.000 1.043 76 S CB 0.638 63.849 63.200 0.018 0.000 0.887 76 S HN 0.542 nan 8.310 nan 0.000 0.516 77 R N 0.963 121.530 120.500 0.112 0.000 2.300 77 R HA 0.094 4.434 4.340 0.000 0.000 0.199 77 R C 1.070 177.456 176.300 0.143 0.000 0.920 77 R CA -0.045 56.179 56.100 0.208 0.000 1.046 77 R CB 0.088 30.487 30.300 0.166 0.000 0.984 77 R HN 0.654 nan 8.270 nan 0.000 0.493 78 G N 2.694 111.467 108.800 -0.044 0.000 2.355 78 G HA2 0.301 4.261 3.960 0.000 0.000 0.276 78 G HA3 0.301 4.261 3.960 0.000 0.000 0.276 78 G C -2.494 172.108 174.900 -0.498 0.000 1.198 78 G CA -0.923 44.086 45.100 -0.151 0.000 0.876 78 G HN -0.075 nan 8.290 nan 0.000 0.478 79 P HA 0.177 nan 4.420 nan 0.000 0.268 79 P C 0.913 177.992 177.300 -0.368 0.000 1.205 79 P CA -0.006 62.618 63.100 -0.793 0.000 0.771 79 P CB 1.204 32.820 31.700 -0.139 0.000 0.858 80 A N 2.947 125.576 122.820 -0.318 0.000 1.972 80 A HA -0.113 4.207 4.320 0.000 0.000 0.219 80 A C 0.726 178.317 177.584 0.012 0.000 1.169 80 A CA 1.466 53.415 52.037 -0.146 0.000 0.635 80 A CB -0.742 18.218 19.000 -0.066 0.000 0.810 80 A HN 0.520 nan 8.150 nan 0.000 0.446 81 F N -0.818 119.121 119.950 -0.018 0.000 2.931 81 F HA 0.455 4.982 4.527 0.000 0.000 0.375 81 F C -2.672 173.172 175.800 0.074 0.000 1.243 81 F CA -3.254 54.754 58.000 0.013 0.000 1.206 81 F CB 1.256 40.289 39.000 0.055 0.000 1.643 81 F HN -0.050 nan 8.300 nan 0.000 0.593 82 P HA -0.093 nan 4.420 nan 0.000 0.217 82 P C 1.765 179.074 177.300 0.015 0.000 1.148 82 P CA 1.868 65.078 63.100 0.183 0.000 0.828 82 P CB 0.235 32.007 31.700 0.120 0.000 0.783 83 G N -0.887 107.904 108.800 -0.016 0.000 2.432 83 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 83 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 83 G C 1.241 175.818 174.900 -0.538 0.000 1.135 83 G CA 0.574 45.540 45.100 -0.223 0.000 0.767 83 G HN 0.153 nan 8.290 nan 0.000 0.550 84 M N 1.863 120.916 119.600 -0.910 0.000 2.633 84 M HA 0.162 4.642 4.480 0.000 0.000 0.226 84 M C 2.379 178.155 176.300 -0.873 0.000 1.137 84 M CA -0.287 54.455 55.300 -0.930 0.000 1.020 84 M CB -0.539 31.246 32.600 -1.359 0.000 1.675 84 M HN 0.223 nan 8.290 nan 0.000 0.500 85 G N -0.193 108.124 108.800 -0.805 0.000 2.470 85 G HA2 -0.116 3.844 3.960 0.000 0.000 0.220 85 G HA3 -0.116 3.844 3.960 0.000 0.000 0.220 85 G C 0.839 175.242 174.900 -0.829 0.000 1.121 85 G CA 0.456 44.871 45.100 -1.143 0.000 0.766 85 G HN 0.519 nan 8.290 nan 0.000 0.553 86 S N -0.099 115.284 115.700 -0.528 0.000 2.452 86 S HA 0.220 4.690 4.470 0.000 0.000 0.284 86 S C 1.115 175.531 174.600 -0.306 0.000 1.171 86 S CA -0.109 57.893 58.200 -0.330 0.000 1.064 86 S CB 1.598 64.666 63.200 -0.220 0.000 0.967 86 S HN 0.430 nan 8.310 nan 0.000 0.484 87 E N 2.977 123.046 120.200 -0.218 0.000 2.097 87 E HA -0.271 4.080 4.350 0.000 0.000 0.196 87 E C 1.580 178.129 176.600 -0.084 0.000 1.000 87 E CA 1.864 58.189 56.400 -0.125 0.000 0.804 87 E CB -0.142 29.532 29.700 -0.042 0.000 0.740 87 E HN 0.913 nan 8.360 nan 0.000 0.454 88 E N 0.351 120.502 120.200 -0.081 0.000 2.070 88 E HA -0.198 4.152 4.350 0.000 0.000 0.197 88 E C 2.072 178.634 176.600 -0.064 0.000 1.004 88 E CA 1.532 57.897 56.400 -0.057 0.000 0.805 88 E CB -0.193 29.473 29.700 -0.057 0.000 0.744 88 E HN 0.344 nan 8.360 nan 0.000 0.451 89 L N -0.213 120.939 121.223 -0.119 0.000 2.109 89 L HA -0.064 4.276 4.340 0.000 0.000 0.207 89 L C 2.670 179.462 176.870 -0.129 0.000 1.086 89 L CA 1.043 55.797 54.840 -0.144 0.000 0.760 89 L CB -0.416 41.510 42.059 -0.222 0.000 0.910 89 L HN 0.097 nan 8.230 nan 0.000 0.437 90 R N 0.080 120.505 120.500 -0.125 0.000 2.096 90 R HA -0.135 4.205 4.340 0.000 0.000 0.235 90 R C 2.314 178.721 176.300 0.177 0.000 1.127 90 R CA 1.108 57.208 56.100 -0.000 0.000 0.968 90 R CB -0.355 29.970 30.300 0.041 0.000 0.861 90 R HN 0.345 nan 8.270 nan 0.000 0.440 91 L N 0.302 121.616 121.223 0.151 0.000 2.046 91 L HA -0.180 4.160 4.340 0.000 0.000 0.208 91 L C 2.590 179.595 176.870 0.224 0.000 1.077 91 L CA 1.316 56.286 54.840 0.217 0.000 0.747 91 L CB -0.603 41.498 42.059 0.069 0.000 0.896 91 L HN 0.260 nan 8.230 nan 0.000 0.432 92 A N 0.055 122.941 122.820 0.109 0.000 1.948 92 A HA -0.266 4.054 4.320 0.000 0.000 0.220 92 A C 2.409 180.095 177.584 0.171 0.000 1.177 92 A CA 2.120 54.217 52.037 0.100 0.000 0.636 92 A CB -0.735 18.268 19.000 0.005 0.000 0.815 92 A HN 0.607 nan 8.150 nan 0.000 0.449 93 S N -1.369 114.390 115.700 0.097 0.000 2.469 93 S HA -0.067 4.403 4.470 0.000 0.000 0.238 93 S C 1.151 175.824 174.600 0.122 0.000 0.998 93 S CA 1.072 59.314 58.200 0.070 0.000 0.957 93 S CB -0.668 62.485 63.200 -0.077 0.000 0.764 93 S HN 0.379 nan 8.310 nan 0.000 0.514 94 F N 1.881 121.983 119.950 0.253 0.000 2.692 94 F HA 0.253 4.780 4.527 0.000 0.000 0.303 94 F C 1.655 177.569 175.800 0.190 0.000 1.114 94 F CA -1.217 56.883 58.000 0.167 0.000 1.361 94 F CB -0.829 38.114 39.000 -0.095 0.000 1.063 94 F HN 0.354 nan 8.300 nan 0.000 0.550 95 Y N 0.777 121.226 120.300 0.248 0.000 2.365 95 Y HA -0.222 4.328 4.550 0.000 0.000 0.287 95 Y C 1.221 177.245 175.900 0.207 0.000 1.162 95 Y CA 1.464 59.676 58.100 0.186 0.000 1.260 95 Y CB -0.887 37.649 38.460 0.127 0.000 0.976 95 Y HN 0.228 nan 8.280 nan 0.000 0.548 96 D N -1.857 118.210 120.400 -0.555 0.000 2.599 96 D HA -0.056 4.584 4.640 0.000 0.000 0.249 96 D C -0.115 176.155 176.300 -0.050 0.000 1.313 96 D CA -0.674 53.061 54.000 -0.441 0.000 0.815 96 D CB -1.271 39.057 40.800 -0.788 0.000 1.077 96 D HN 0.542 nan 8.370 nan 0.000 0.492 97 W N 2.895 124.093 121.300 -0.170 0.000 2.417 97 W HA 0.161 4.821 4.660 0.000 0.000 0.332 97 W C -2.227 174.208 176.519 -0.139 0.000 1.413 97 W CA -0.988 56.217 57.345 -0.234 0.000 1.299 97 W CB 0.511 29.935 29.460 -0.061 0.000 1.304 97 W HN -0.082 nan 8.180 nan 0.000 0.565 98 P HA -0.091 nan 4.420 nan 0.000 0.268 98 P C 0.674 177.789 177.300 -0.309 0.000 1.208 98 P CA 0.160 63.023 63.100 -0.395 0.000 0.777 98 P CB 0.749 32.179 31.700 -0.451 0.000 0.875 99 L N 1.185 122.308 121.223 -0.166 0.000 2.093 99 L HA -0.149 4.191 4.340 0.000 0.000 0.208 99 L C 2.333 179.139 176.870 -0.106 0.000 1.085 99 L CA 2.306 57.086 54.840 -0.099 0.000 0.755 99 L CB -1.582 40.441 42.059 -0.060 0.000 0.904 99 L HN 0.499 nan 8.230 nan 0.000 0.435 100 T N -2.491 111.985 114.554 -0.131 0.000 3.072 100 T HA 0.176 4.526 4.350 0.000 0.000 0.266 100 T C 0.964 175.584 174.700 -0.134 0.000 1.127 100 T CA 0.283 62.318 62.100 -0.109 0.000 1.107 100 T CB -0.440 68.371 68.868 -0.095 0.000 0.910 100 T HN 0.214 nan 8.240 nan 0.000 0.513 101 A N 1.323 123.991 122.820 -0.253 0.000 2.477 101 A HA 0.365 4.685 4.320 0.000 0.000 0.246 101 A C 0.798 178.349 177.584 -0.054 0.000 1.078 101 A CA -0.443 51.421 52.037 -0.288 0.000 0.770 101 A CB 0.203 18.661 19.000 -0.902 0.000 1.011 101 A HN 0.554 nan 8.150 nan 0.000 0.494 102 E N 0.967 121.213 120.200 0.076 0.000 2.489 102 E HA 0.177 4.527 4.350 0.000 0.000 0.204 102 E C -0.548 176.138 176.600 0.143 0.000 1.006 102 E CA 0.028 56.490 56.400 0.104 0.000 0.936 102 E CB 0.782 30.539 29.700 0.096 0.000 1.002 102 E HN 0.430 nan 8.360 nan 0.000 0.488 103 V N 2.850 122.893 119.914 0.216 0.000 2.483 103 V HA 0.307 4.427 4.120 0.000 0.000 0.295 103 V C -2.423 173.663 176.094 -0.014 0.000 1.035 103 V CA -2.370 59.982 62.300 0.086 0.000 0.896 103 V CB 1.517 33.342 31.823 0.004 0.000 0.986 103 V HN -0.040 nan 8.190 nan 0.000 0.447 104 P HA 0.302 nan 4.420 nan 0.000 0.282 104 P C -2.346 174.624 177.300 -0.549 0.000 1.262 104 P CA -1.868 61.093 63.100 -0.232 0.000 0.773 104 P CB 0.696 32.306 31.700 -0.149 0.000 0.879 105 P HA -0.232 nan 4.420 nan 0.000 0.216 105 P C 1.112 177.871 177.300 -0.902 0.000 1.154 105 P CA 1.651 63.953 63.100 -1.329 0.000 0.865 105 P CB 0.006 31.133 31.700 -0.955 0.000 0.789 106 E N -0.790 119.123 120.200 -0.477 0.000 2.118 106 E HA -0.152 4.198 4.350 0.000 0.000 0.195 106 E C 2.001 178.435 176.600 -0.276 0.000 0.992 106 E CA 0.963 57.189 56.400 -0.290 0.000 0.804 106 E CB -0.950 28.651 29.700 -0.165 0.000 0.741 106 E HN 0.247 nan 8.360 nan 0.000 0.458 107 L N -0.039 120.999 121.223 -0.309 0.000 2.072 107 L HA -0.118 4.222 4.340 0.000 0.000 0.205 107 L C 2.265 178.930 176.870 -0.341 0.000 1.079 107 L CA 0.705 55.394 54.840 -0.253 0.000 0.752 107 L CB -0.304 41.639 42.059 -0.193 0.000 0.906 107 L HN 0.166 nan 8.230 nan 0.000 0.436 108 L N -0.325 120.579 121.223 -0.532 0.000 2.017 108 L HA -0.217 4.123 4.340 0.000 0.000 0.208 108 L C 2.825 179.571 176.870 -0.207 0.000 1.073 108 L CA 1.426 55.964 54.840 -0.505 0.000 0.745 108 L CB -0.653 40.778 42.059 -1.046 0.000 0.894 108 L HN 0.238 nan 8.230 nan 0.000 0.432 109 A N -0.405 122.248 122.820 -0.278 0.000 1.929 109 A HA -0.073 4.247 4.320 0.000 0.000 0.216 109 A C 2.511 180.059 177.584 -0.061 0.000 1.176 109 A CA 1.372 53.386 52.037 -0.037 0.000 0.628 109 A CB -0.665 18.329 19.000 -0.010 0.000 0.816 109 A HN 0.389 nan 8.150 nan 0.000 0.444 110 A N 0.003 122.753 122.820 -0.116 0.000 1.908 110 A HA 0.142 4.462 4.320 0.000 0.000 0.218 110 A C 2.200 179.675 177.584 -0.181 0.000 1.181 110 A CA 1.870 53.877 52.037 -0.050 0.000 0.627 110 A CB -0.813 18.170 19.000 -0.029 0.000 0.818 110 A HN 1.138 nan 8.150 nan 0.000 0.445 111 A N -1.848 120.633 122.820 -0.566 0.000 2.276 111 A HA 0.430 4.750 4.320 0.000 0.000 0.212 111 A C 1.679 178.982 177.584 -0.467 0.000 1.230 111 A CA 1.091 52.373 52.037 -1.259 0.000 0.844 111 A CB -1.131 17.231 19.000 -1.062 0.000 0.860 111 A HN 1.916 nan 8.150 nan 0.000 0.486 112 G N -1.876 106.867 108.800 -0.094 0.000 2.175 112 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 112 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 112 G C -0.032 174.826 174.900 -0.070 0.000 0.982 112 G CA 0.134 45.199 45.100 -0.058 0.000 0.641 112 G HN 0.338 nan 8.290 nan 0.000 0.527 113 F N 0.933 120.939 119.950 0.093 0.000 2.375 113 F HA 0.708 5.235 4.527 0.000 0.000 0.333 113 F C 0.678 176.605 175.800 0.211 0.000 1.104 113 F CA -0.881 57.157 58.000 0.063 0.000 1.149 113 F CB 0.730 39.702 39.000 -0.046 0.000 1.190 113 F HN 0.223 nan 8.300 nan 0.000 0.533 114 F N -0.900 119.175 119.950 0.209 0.000 2.603 114 F HA 0.462 4.989 4.527 0.000 0.000 0.317 114 F C -0.678 174.956 175.800 -0.276 0.000 1.066 114 F CA -1.274 56.657 58.000 -0.115 0.000 0.941 114 F CB 0.946 39.867 39.000 -0.132 0.000 1.291 114 F HN 0.534 nan 8.300 nan 0.000 0.472 115 H N 1.149 119.713 119.070 -0.844 0.000 2.610 115 H HA 0.489 5.045 4.556 0.000 0.000 0.336 115 H C -0.871 174.357 175.328 -0.166 0.000 1.087 115 H CA 0.096 55.797 56.048 -0.577 0.000 1.405 115 H CB 1.168 30.474 29.762 -0.761 0.000 1.460 115 H HN 0.951 nan 8.280 nan 0.000 0.538 116 T N 1.885 116.246 114.554 -0.322 0.000 2.893 116 T HA 0.571 4.921 4.350 0.000 0.000 0.291 116 T C 0.486 174.943 174.700 -0.404 0.000 1.028 116 T CA -0.069 61.853 62.100 -0.298 0.000 0.995 116 T CB 1.858 70.650 68.868 -0.127 0.000 1.051 116 T HN 0.982 nan 8.240 nan 0.000 0.470 117 G N 1.351 109.922 108.800 -0.382 0.000 2.598 117 G HA2 -0.188 3.772 3.960 0.000 0.000 0.244 117 G HA3 -0.188 3.772 3.960 0.000 0.000 0.244 117 G C 0.107 174.669 174.900 -0.563 0.000 1.302 117 G CA 0.264 45.160 45.100 -0.338 0.000 0.903 117 G HN 1.015 nan 8.290 nan 0.000 0.575 118 H N 0.201 119.261 119.070 -0.016 0.000 3.170 118 H HA 0.205 4.761 4.556 0.000 0.000 0.264 118 H C 2.007 177.395 175.328 0.099 0.000 1.113 118 H CA 0.886 56.965 56.048 0.052 0.000 1.194 118 H CB 0.784 30.555 29.762 0.016 0.000 1.553 118 H HN 0.527 nan 8.280 nan 0.000 0.538 119 Q N 0.908 120.809 119.800 0.169 0.000 3.038 119 Q HA -0.004 4.336 4.340 0.000 0.000 0.231 119 Q C 0.788 176.798 176.000 0.017 0.000 1.160 119 Q CA 0.558 56.394 55.803 0.055 0.000 0.391 119 Q CB 0.397 29.151 28.738 0.027 0.000 5.612 119 Q HN 0.270 nan 8.270 nan 0.000 0.328 120 D N -0.760 119.616 120.400 -0.041 0.000 2.538 120 D HA 0.085 4.725 4.640 0.000 0.000 0.231 120 D C -0.795 175.745 176.300 0.399 0.000 1.229 120 D CA -0.102 53.815 54.000 -0.139 0.000 0.828 120 D CB 0.110 40.724 40.800 -0.309 0.000 1.035 120 D HN 0.108 nan 8.370 nan 0.000 0.495 121 K N 0.636 121.241 120.400 0.343 0.000 2.350 121 K HA 0.376 4.697 4.320 0.000 0.000 0.279 121 K C 0.334 177.122 176.600 0.313 0.000 1.027 121 K CA -0.483 55.964 56.287 0.266 0.000 0.969 121 K CB 2.121 34.675 32.500 0.089 0.000 0.954 121 K HN 0.097 nan 8.250 nan 0.000 0.474 122 V N -0.110 119.913 119.914 0.182 0.000 3.074 122 V HA 0.659 4.779 4.120 0.000 0.000 0.314 122 V C -0.775 175.196 176.094 -0.205 0.000 1.117 122 V CA -1.238 61.043 62.300 -0.031 0.000 1.014 122 V CB 2.150 33.972 31.823 -0.002 0.000 1.057 122 V HN 0.744 nan 8.190 nan 0.000 0.438 123 R N 0.810 121.028 120.500 -0.469 0.000 2.725 123 R HA 0.590 4.930 4.340 0.000 0.000 0.277 123 R C -1.172 175.018 176.300 -0.184 0.000 0.987 123 R CA -0.392 55.430 56.100 -0.463 0.000 0.901 123 R CB 1.766 31.504 30.300 -0.937 0.000 1.207 123 R HN 0.970 nan 8.270 nan 0.000 0.463 124 C N 3.250 122.517 119.300 -0.056 0.000 2.601 124 C HA 0.202 4.662 4.460 0.000 0.000 0.409 124 C C 2.058 177.180 174.990 0.220 0.000 1.293 124 C CA -0.580 58.383 59.018 -0.091 0.000 2.101 124 C CB -0.994 26.564 27.740 -0.303 0.000 2.639 124 C HN 0.905 nan 8.230 nan 0.000 0.592 125 F N 3.990 124.094 119.950 0.256 0.000 2.293 125 F HA 0.052 4.579 4.527 0.000 0.000 0.300 125 F C 1.381 177.330 175.800 0.248 0.000 1.086 125 F CA 1.214 59.400 58.000 0.309 0.000 1.375 125 F CB -0.816 38.181 39.000 -0.005 0.000 1.045 125 F HN 0.592 nan 8.300 nan 0.000 0.516 126 F N 1.382 120.770 119.950 -0.936 0.000 2.148 126 F HA -0.006 4.521 4.527 0.000 0.000 0.285 126 F C 2.584 178.280 175.800 -0.173 0.000 1.092 126 F CA 1.420 58.995 58.000 -0.709 0.000 1.218 126 F CB -0.675 37.830 39.000 -0.825 0.000 1.059 126 F HN 0.203 nan 8.300 nan 0.000 0.490 127 C N -1.857 117.554 119.300 0.185 0.000 2.696 127 C HA 0.191 4.651 4.460 0.000 0.000 0.264 127 C C 1.283 176.329 174.990 0.092 0.000 1.288 127 C CA -0.198 58.926 59.018 0.177 0.000 1.717 127 C CB -1.798 26.096 27.740 0.256 0.000 1.893 127 C HN 0.664 nan 8.230 nan 0.000 0.577 128 Y N 1.533 121.778 120.300 -0.092 0.000 4.604 128 Y HA -0.164 4.386 4.550 -0.000 0.000 0.230 128 Y C 1.055 176.793 175.900 -0.270 0.000 1.066 128 Y CA 0.504 58.549 58.100 -0.091 0.000 1.990 128 Y CB -1.531 36.911 38.460 -0.031 0.000 1.619 128 Y HN 0.635 nan 8.280 nan 0.000 0.649 129 G N 1.099 109.508 108.800 -0.651 0.000 2.272 129 G HA2 0.391 4.351 3.960 0.000 0.000 0.247 129 G HA3 0.391 4.351 3.960 0.000 0.000 0.247 129 G C 0.668 175.173 174.900 -0.657 0.000 1.272 129 G CA 0.225 44.395 45.100 -1.550 0.000 0.921 129 G HN 0.910 nan 8.290 nan 0.000 0.495 130 G N 1.112 109.742 108.800 -0.283 0.000 2.368 130 G HA2 0.585 4.545 3.960 0.000 0.000 0.320 130 G HA3 0.585 4.545 3.960 0.000 0.000 0.320 130 G C -0.537 174.362 174.900 -0.003 0.000 1.158 130 G CA -0.603 44.412 45.100 -0.142 0.000 0.912 130 G HN 0.619 nan 8.290 nan 0.000 0.456 131 L N 1.447 122.650 121.223 -0.032 0.000 2.388 131 L HA 0.649 4.989 4.340 0.000 0.000 0.264 131 L C 0.078 176.918 176.870 -0.049 0.000 0.998 131 L CA -0.854 53.892 54.840 -0.158 0.000 0.817 131 L CB 2.525 44.440 42.059 -0.239 0.000 1.338 131 L HN 0.811 nan 8.230 nan 0.000 0.414 132 Q N -0.522 119.130 119.800 -0.247 0.000 2.975 132 Q HA 0.462 4.802 4.340 0.000 0.000 0.352 132 Q C -0.530 175.283 176.000 -0.313 0.000 0.817 132 Q CA -0.720 55.034 55.803 -0.082 0.000 0.830 132 Q CB 1.535 30.262 28.738 -0.018 0.000 1.346 132 Q HN 0.439 nan 8.270 nan 0.000 0.505 133 S N -0.726 114.916 115.700 -0.096 0.000 3.559 133 S HA -0.181 4.290 4.470 0.000 0.000 0.369 133 S C -0.889 173.643 174.600 -0.113 0.000 0.987 133 S CA 0.907 59.049 58.200 -0.097 0.000 1.187 133 S CB -1.854 61.269 63.200 -0.128 0.000 0.914 133 S HN 0.412 nan 8.310 nan 0.000 0.480 134 W N 1.578 122.888 121.300 0.015 0.000 2.181 134 W HA 0.501 5.161 4.660 0.000 0.000 0.335 134 W C 0.892 177.433 176.519 0.037 0.000 1.310 134 W CA -0.061 57.318 57.345 0.056 0.000 1.226 134 W CB 0.445 30.005 29.460 0.167 0.000 1.155 134 W HN 0.132 nan 8.180 nan 0.000 0.565 135 K N 1.533 122.103 120.400 0.283 0.000 2.477 135 K HA 0.403 4.723 4.320 0.000 0.000 0.255 135 K C -0.608 176.099 176.600 0.179 0.000 0.952 135 K CA -1.580 54.807 56.287 0.168 0.000 0.826 135 K CB 1.995 34.548 32.500 0.088 0.000 1.331 135 K HN 0.200 nan 8.250 nan 0.000 0.437 136 R N 0.233 120.807 120.500 0.123 0.000 2.537 136 R HA 0.017 4.357 4.340 0.000 0.000 0.281 136 R C 0.912 177.276 176.300 0.107 0.000 0.988 136 R CA 2.401 58.565 56.100 0.106 0.000 1.077 136 R CB -0.165 30.177 30.300 0.071 0.000 0.932 136 R HN 0.877 nan 8.270 nan 0.000 0.409 137 G N 2.582 111.450 108.800 0.113 0.000 2.317 137 G HA2 -0.276 3.684 3.960 0.000 0.000 0.227 137 G HA3 -0.276 3.684 3.960 0.000 0.000 0.227 137 G C -0.397 174.594 174.900 0.152 0.000 1.042 137 G CA 0.069 45.237 45.100 0.112 0.000 0.623 137 G HN 0.671 nan 8.290 nan 0.000 0.509 138 D N 1.865 122.385 120.400 0.199 0.000 2.586 138 D HA 0.375 5.015 4.640 0.000 0.000 0.234 138 D C 0.082 176.577 176.300 0.325 0.000 1.132 138 D CA 0.659 54.822 54.000 0.273 0.000 0.860 138 D CB 0.909 41.945 40.800 0.394 0.000 1.159 138 D HN 0.395 nan 8.370 nan 0.000 0.490 139 D N 2.850 123.439 120.400 0.314 0.000 2.317 139 D HA 0.211 4.851 4.640 0.000 0.000 0.234 139 D C -1.824 174.754 176.300 0.464 0.000 1.112 139 D CA -2.060 52.141 54.000 0.334 0.000 0.840 139 D CB 1.506 42.491 40.800 0.309 0.000 1.078 139 D HN -0.021 nan 8.370 nan 0.000 0.486 140 P HA -0.103 nan 4.420 nan 0.000 0.215 140 P C 1.087 178.791 177.300 0.673 0.000 1.157 140 P CA 1.132 64.535 63.100 0.505 0.000 0.868 140 P CB 0.030 31.789 31.700 0.097 0.000 0.788 141 W N -0.429 121.163 121.300 0.487 0.000 2.342 141 W HA -0.172 4.488 4.660 0.000 0.000 0.297 141 W C 2.295 179.173 176.519 0.598 0.000 1.213 141 W CA 1.267 58.885 57.345 0.455 0.000 1.251 141 W CB -0.924 28.634 29.460 0.163 0.000 1.136 141 W HN -0.045 nan 8.180 nan 0.000 0.526 142 T N -0.391 114.629 114.554 0.777 0.000 2.809 142 T HA -0.146 4.204 4.350 0.000 0.000 0.260 142 T C 1.479 176.424 174.700 0.409 0.000 1.039 142 T CA 1.143 63.566 62.100 0.538 0.000 1.141 142 T CB -0.272 68.815 68.868 0.364 0.000 0.869 142 T HN -0.034 nan 8.240 nan 0.000 0.437 143 E N 0.893 121.370 120.200 0.461 0.000 2.085 143 E HA -0.167 4.183 4.350 0.000 0.000 0.194 143 E C 1.900 178.863 176.600 0.604 0.000 0.994 143 E CA 1.284 57.946 56.400 0.437 0.000 0.801 143 E CB -0.507 29.414 29.700 0.368 0.000 0.743 143 E HN 0.681 nan 8.360 nan 0.000 0.453 144 H N -0.137 119.365 119.070 0.719 0.000 2.319 144 H HA -0.100 4.456 4.556 0.000 0.000 0.299 144 H C 1.958 177.607 175.328 0.534 0.000 1.092 144 H CA 1.406 57.946 56.048 0.820 0.000 1.302 144 H CB 0.202 30.459 29.762 0.824 0.000 1.373 144 H HN 0.205 nan 8.280 nan 0.000 0.497 145 A N 0.700 123.862 122.820 0.569 0.000 1.930 145 A HA -0.156 4.164 4.320 0.000 0.000 0.217 145 A C 2.215 179.830 177.584 0.053 0.000 1.175 145 A CA 1.533 53.735 52.037 0.274 0.000 0.627 145 A CB -0.433 18.666 19.000 0.165 0.000 0.815 145 A HN 0.450 nan 8.150 nan 0.000 0.443 146 K N -1.459 118.915 120.400 -0.044 0.000 2.032 146 K HA -0.198 4.122 4.320 0.000 0.000 0.209 146 K C 1.684 177.970 176.600 -0.523 0.000 1.048 146 K CA 1.976 58.037 56.287 -0.377 0.000 0.927 146 K CB -0.284 31.879 32.500 -0.561 0.000 0.712 146 K HN 0.662 nan 8.250 nan 0.000 0.441 147 W N -1.061 120.056 121.300 -0.304 0.000 2.683 147 W HA 0.183 4.843 4.660 0.000 0.000 0.267 147 W C 0.122 176.213 176.519 -0.715 0.000 1.243 147 W CA -0.563 56.349 57.345 -0.722 0.000 1.380 147 W CB 0.514 29.163 29.460 -1.351 0.000 1.063 147 W HN -0.100 nan 8.180 nan 0.000 0.599 148 F N 0.682 120.898 119.950 0.442 0.000 2.577 148 F HA 0.340 4.867 4.527 -0.000 0.000 0.342 148 F C -1.767 174.206 175.800 0.287 0.000 1.479 148 F CA -2.996 55.233 58.000 0.380 0.000 1.110 148 F CB -0.269 39.020 39.000 0.483 0.000 1.306 148 F HN -0.267 nan 8.300 nan 0.000 0.554 149 P HA -0.141 nan 4.420 nan 0.000 0.222 149 P C 1.303 178.695 177.300 0.154 0.000 1.147 149 P CA 1.354 64.550 63.100 0.159 0.000 0.790 149 P CB 0.205 31.940 31.700 0.059 0.000 0.780 150 S N -1.902 113.913 115.700 0.193 0.000 2.575 150 S HA 0.018 4.488 4.470 0.000 0.000 0.215 150 S C 0.987 175.688 174.600 0.169 0.000 0.966 150 S CA -0.453 57.839 58.200 0.154 0.000 0.911 150 S CB -1.562 61.726 63.200 0.147 0.000 0.780 150 S HN 0.187 nan 8.310 nan 0.000 0.514 151 C N 3.044 122.483 119.300 0.231 0.000 2.409 151 C HA 0.102 4.562 4.460 0.000 0.000 0.398 151 C C 1.827 176.821 174.990 0.006 0.000 1.507 151 C CA 0.112 59.262 59.018 0.220 0.000 1.460 151 C CB -1.263 26.669 27.740 0.319 0.000 2.472 151 C HN 0.702 nan 8.230 nan 0.000 0.614 152 Q N 3.303 123.018 119.800 -0.141 0.000 2.226 152 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 152 Q C 1.544 177.241 176.000 -0.504 0.000 0.975 152 Q CA 1.716 57.300 55.803 -0.366 0.000 0.866 152 Q CB -0.102 28.387 28.738 -0.414 0.000 0.915 152 Q HN 0.984 nan 8.270 nan 0.000 0.440 153 F N 0.679 120.156 119.950 -0.788 0.000 2.163 153 F HA -0.151 4.376 4.527 0.000 0.000 0.297 153 F C 1.750 177.466 175.800 -0.140 0.000 1.094 153 F CA 0.871 58.619 58.000 -0.419 0.000 1.290 153 F CB -0.231 38.591 39.000 -0.296 0.000 1.017 153 F HN 0.096 nan 8.300 nan 0.000 0.483 154 L N 0.342 121.423 121.223 -0.236 0.000 2.083 154 L HA -0.148 4.192 4.340 0.000 0.000 0.209 154 L C 1.951 178.606 176.870 -0.357 0.000 1.083 154 L CA 1.851 56.512 54.840 -0.300 0.000 0.752 154 L CB -0.926 40.947 42.059 -0.310 0.000 0.899 154 L HN 0.261 nan 8.230 nan 0.000 0.433 155 L N -0.910 120.167 121.223 -0.244 0.000 2.072 155 L HA -0.113 4.227 4.340 0.000 0.000 0.205 155 L C 2.778 179.507 176.870 -0.236 0.000 1.079 155 L CA 1.095 55.824 54.840 -0.185 0.000 0.752 155 L CB -0.323 41.675 42.059 -0.102 0.000 0.906 155 L HN 0.183 nan 8.230 nan 0.000 0.436 156 R N -0.916 119.420 120.500 -0.273 0.000 2.115 156 R HA -0.095 4.245 4.340 0.000 0.000 0.230 156 R C 2.408 178.515 176.300 -0.321 0.000 1.111 156 R CA 1.479 57.432 56.100 -0.244 0.000 0.976 156 R CB -0.060 30.122 30.300 -0.196 0.000 0.870 156 R HN 0.224 nan 8.270 nan 0.000 0.445 157 S N -0.267 115.125 115.700 -0.513 0.000 2.404 157 S HA 0.052 4.522 4.470 0.000 0.000 0.223 157 S C 1.395 175.573 174.600 -0.703 0.000 1.040 157 S CA 0.738 58.566 58.200 -0.620 0.000 0.957 157 S CB 0.233 62.906 63.200 -0.878 0.000 0.826 157 S HN 0.102 nan 8.310 nan 0.000 0.491 158 K N 0.430 120.365 120.400 -0.775 0.000 2.370 158 K HA 0.358 4.678 4.320 0.000 0.000 0.194 158 K C 0.974 177.358 176.600 -0.359 0.000 1.070 158 K CA 0.556 56.376 56.287 -0.778 0.000 0.998 158 K CB 0.108 31.954 32.500 -1.091 0.000 0.911 158 K HN 0.388 nan 8.250 nan 0.000 0.533 159 G N 1.370 110.025 108.800 -0.241 0.000 2.730 159 G HA2 -0.247 3.713 3.960 0.000 0.000 0.686 159 G HA3 -0.247 3.713 3.960 0.000 0.000 0.686 159 G C 0.221 175.108 174.900 -0.022 0.000 1.343 159 G CA -0.053 44.977 45.100 -0.115 0.000 0.826 159 G HN 0.107 nan 8.290 nan 0.000 0.582 160 R N 0.083 120.574 120.500 -0.015 0.000 2.081 160 R HA -0.029 4.311 4.340 0.000 0.000 0.235 160 R C 2.345 178.676 176.300 0.051 0.000 1.131 160 R CA 2.508 58.620 56.100 0.020 0.000 0.960 160 R CB -0.342 29.961 30.300 0.005 0.000 0.856 160 R HN 0.661 nan 8.270 nan 0.000 0.436 161 D N -0.592 119.824 120.400 0.026 0.000 2.097 161 D HA -0.212 4.428 4.640 0.000 0.000 0.195 161 D C 1.700 178.041 176.300 0.069 0.000 0.989 161 D CA 1.225 55.238 54.000 0.021 0.000 0.827 161 D CB -0.392 40.406 40.800 -0.004 0.000 0.966 161 D HN 0.186 nan 8.370 nan 0.000 0.456 162 F N 2.146 122.063 119.950 -0.056 0.000 2.069 162 F HA -0.257 4.270 4.527 0.000 0.000 0.298 162 F C 2.300 178.088 175.800 -0.020 0.000 1.113 162 F CA 1.268 59.233 58.000 -0.059 0.000 1.214 162 F CB -0.420 38.501 39.000 -0.130 0.000 0.978 162 F HN -0.233 nan 8.300 nan 0.000 0.474 163 V N 0.381 120.302 119.914 0.013 0.000 2.255 163 V HA -0.365 3.755 4.120 0.000 0.000 0.247 163 V C 2.579 178.607 176.094 -0.110 0.000 1.051 163 V CA 2.383 64.643 62.300 -0.067 0.000 1.018 163 V CB -1.190 30.665 31.823 0.053 0.000 0.641 163 V HN 0.508 nan 8.190 nan 0.000 0.445 164 H N 0.305 119.311 119.070 -0.108 0.000 2.390 164 H HA -0.183 4.374 4.556 0.000 0.000 0.298 164 H C 2.616 177.862 175.328 -0.136 0.000 1.106 164 H CA 2.175 58.165 56.048 -0.097 0.000 1.297 164 H CB -0.094 29.630 29.762 -0.063 0.000 1.375 164 H HN 0.523 nan 8.280 nan 0.000 0.509 165 S N -0.421 115.273 115.700 -0.011 0.000 2.406 165 S HA -0.055 4.415 4.470 0.000 0.000 0.228 165 S C 2.286 176.770 174.600 -0.193 0.000 1.020 165 S CA 1.127 59.277 58.200 -0.084 0.000 0.965 165 S CB -0.404 62.728 63.200 -0.115 0.000 0.798 165 S HN 0.194 nan 8.310 nan 0.000 0.488 166 V N 1.626 121.348 119.914 -0.320 0.000 2.488 166 V HA -0.040 4.080 4.120 0.000 0.000 0.246 166 V C 2.887 178.841 176.094 -0.233 0.000 1.046 166 V CA 1.345 63.461 62.300 -0.306 0.000 1.053 166 V CB -0.650 30.933 31.823 -0.399 0.000 0.679 166 V HN 0.457 nan 8.190 nan 0.000 0.458 167 Q N 0.114 119.777 119.800 -0.228 0.000 2.079 167 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 167 Q C 2.133 178.007 176.000 -0.209 0.000 0.974 167 Q CA 1.191 56.857 55.803 -0.229 0.000 0.840 167 Q CB -0.217 28.369 28.738 -0.253 0.000 0.898 167 Q HN 0.646 nan 8.270 nan 0.000 0.430 168 E N 0.973 121.057 120.200 -0.194 0.000 2.516 168 E HA -0.049 4.301 4.350 0.000 0.000 0.199 168 E C 0.109 176.652 176.600 -0.095 0.000 1.069 168 E CA 0.306 56.630 56.400 -0.127 0.000 0.876 168 E CB 0.285 29.960 29.700 -0.041 0.000 0.843 168 E HN 0.359 nan 8.360 nan 0.000 0.530 169 T N 0.000 114.484 114.554 -0.117 0.000 3.816 169 T HA 0.000 4.350 4.350 0.000 0.000 0.228 169 T CA 0.000 62.039 62.100 -0.102 0.000 1.349 169 T CB 0.000 68.814 68.868 -0.090 0.000 0.612 169 T HN 0.000 nan 8.240 nan 0.000 0.658