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 1oxn_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 52.046 52.037 0.015 0.000 0.836 71 A CB 0.000 19.008 19.000 0.014 0.000 0.831 72 G N 0.201 109.013 108.800 0.020 0.000 3.439 72 G HA2 0.552 4.512 3.960 0.000 0.000 0.686 72 G HA3 0.552 4.512 3.960 0.000 0.000 0.686 72 G C 0.174 175.089 174.900 0.027 0.000 1.075 72 G CA 0.141 45.255 45.100 0.024 0.000 0.926 72 G HN 2.459 nan 8.290 nan 0.000 0.485 73 A N 2.344 125.182 122.820 0.030 0.000 2.406 73 A HA 0.813 5.133 4.320 0.000 0.000 0.243 73 A C 0.990 178.597 177.584 0.038 0.000 1.082 73 A CA 1.009 53.066 52.037 0.032 0.000 0.786 73 A CB 0.485 19.505 19.000 0.034 0.000 1.029 73 A HN 1.588 nan 8.150 nan 0.000 0.495 74 T N 1.769 116.347 114.554 0.040 0.000 2.824 74 T HA 0.422 4.772 4.350 0.000 0.000 0.280 74 T C -0.094 174.642 174.700 0.059 0.000 0.995 74 T CA -0.444 61.685 62.100 0.048 0.000 1.009 74 T CB 0.932 69.827 68.868 0.044 0.000 0.955 74 T HN 0.465 nan 8.240 nan 0.000 0.452 75 L N 3.299 124.566 121.223 0.074 0.000 2.559 75 L HA 0.119 4.459 4.340 0.000 0.000 0.274 75 L C 0.679 177.610 176.870 0.101 0.000 1.205 75 L CA 0.659 55.558 54.840 0.098 0.000 0.907 75 L CB -0.028 42.105 42.059 0.122 0.000 1.153 75 L HN 0.672 nan 8.230 nan 0.000 0.490 76 S N 4.975 120.728 115.700 0.089 0.000 2.572 76 S HA 0.216 4.686 4.470 0.000 0.000 0.279 76 S C 1.250 175.923 174.600 0.122 0.000 1.341 76 S CA -0.492 57.751 58.200 0.072 0.000 1.043 76 S CB 0.692 63.908 63.200 0.026 0.000 0.887 76 S HN 0.550 nan 8.310 nan 0.000 0.516 77 R N 0.988 121.560 120.500 0.120 0.000 2.280 77 R HA 0.105 4.445 4.340 0.000 0.000 0.195 77 R C 1.167 177.561 176.300 0.157 0.000 0.935 77 R CA 0.032 56.264 56.100 0.221 0.000 1.033 77 R CB 0.015 30.418 30.300 0.172 0.000 0.964 77 R HN 0.662 nan 8.270 nan 0.000 0.489 78 G N 2.920 111.703 108.800 -0.028 0.000 2.361 78 G HA2 0.236 4.196 3.960 0.000 0.000 0.260 78 G HA3 0.236 4.196 3.960 0.000 0.000 0.260 78 G C -2.426 172.186 174.900 -0.479 0.000 1.261 78 G CA -0.868 44.152 45.100 -0.134 0.000 0.897 78 G HN -0.069 nan 8.290 nan 0.000 0.499 79 P HA 0.137 nan 4.420 nan 0.000 0.266 79 P C 0.941 178.019 177.300 -0.371 0.000 1.195 79 P CA 0.154 62.803 63.100 -0.753 0.000 0.768 79 P CB 1.073 32.734 31.700 -0.066 0.000 0.838 80 A N 3.218 125.836 122.820 -0.336 0.000 1.978 80 A HA -0.118 4.202 4.320 0.000 0.000 0.220 80 A C 0.737 178.328 177.584 0.011 0.000 1.170 80 A CA 1.490 53.438 52.037 -0.149 0.000 0.636 80 A CB -0.712 18.255 19.000 -0.054 0.000 0.810 80 A HN 0.524 nan 8.150 nan 0.000 0.448 81 F N -0.853 119.082 119.950 -0.026 0.000 2.931 81 F HA 0.456 4.984 4.527 0.000 0.000 0.375 81 F C -2.731 173.108 175.800 0.064 0.000 1.243 81 F CA -3.243 54.754 58.000 -0.004 0.000 1.206 81 F CB 1.306 40.314 39.000 0.012 0.000 1.643 81 F HN -0.054 nan 8.300 nan 0.000 0.593 82 P HA -0.067 nan 4.420 nan 0.000 0.218 82 P C 1.760 179.038 177.300 -0.038 0.000 1.148 82 P CA 1.795 64.987 63.100 0.153 0.000 0.822 82 P CB 0.246 32.011 31.700 0.110 0.000 0.784 83 G N -0.652 108.092 108.800 -0.093 0.000 2.422 83 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 83 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 83 G C 1.247 175.778 174.900 -0.615 0.000 1.146 83 G CA 0.620 45.539 45.100 -0.302 0.000 0.769 83 G HN 0.152 nan 8.290 nan 0.000 0.547 84 M N 1.917 120.894 119.600 -1.039 0.000 2.639 84 M HA 0.156 4.636 4.480 0.000 0.000 0.220 84 M C 2.347 178.143 176.300 -0.840 0.000 1.155 84 M CA -0.296 54.431 55.300 -0.954 0.000 1.003 84 M CB -0.511 31.270 32.600 -1.366 0.000 1.725 84 M HN 0.221 nan 8.290 nan 0.000 0.489 85 G N -0.281 108.048 108.800 -0.785 0.000 2.559 85 G HA2 -0.092 3.868 3.960 0.000 0.000 0.216 85 G HA3 -0.092 3.868 3.960 0.000 0.000 0.216 85 G C 0.780 175.175 174.900 -0.842 0.000 1.126 85 G CA 0.333 44.741 45.100 -1.152 0.000 0.778 85 G HN 0.502 nan 8.290 nan 0.000 0.543 86 S N -0.308 115.060 115.700 -0.553 0.000 2.438 86 S HA 0.255 4.725 4.470 0.000 0.000 0.293 86 S C 1.054 175.471 174.600 -0.306 0.000 1.141 86 S CA -0.309 57.685 58.200 -0.344 0.000 1.080 86 S CB 1.723 64.784 63.200 -0.232 0.000 0.978 86 S HN 0.386 nan 8.310 nan 0.000 0.479 87 E N 2.887 122.957 120.200 -0.215 0.000 2.085 87 E HA -0.242 4.108 4.350 0.000 0.000 0.194 87 E C 1.582 178.133 176.600 -0.081 0.000 0.994 87 E CA 1.747 58.073 56.400 -0.124 0.000 0.801 87 E CB -0.101 29.571 29.700 -0.046 0.000 0.743 87 E HN 0.904 nan 8.360 nan 0.000 0.453 88 E N 0.447 120.599 120.200 -0.079 0.000 2.058 88 E HA -0.195 4.155 4.350 0.000 0.000 0.194 88 E C 2.084 178.650 176.600 -0.057 0.000 0.997 88 E CA 1.432 57.799 56.400 -0.054 0.000 0.801 88 E CB -0.219 29.448 29.700 -0.054 0.000 0.746 88 E HN 0.322 nan 8.360 nan 0.000 0.450 89 L N -0.114 121.044 121.223 -0.109 0.000 2.093 89 L HA -0.091 4.249 4.340 0.000 0.000 0.208 89 L C 2.764 179.570 176.870 -0.107 0.000 1.085 89 L CA 1.178 55.940 54.840 -0.131 0.000 0.755 89 L CB -0.448 41.484 42.059 -0.211 0.000 0.904 89 L HN 0.111 nan 8.230 nan 0.000 0.435 90 R N 0.026 120.464 120.500 -0.103 0.000 2.081 90 R HA -0.139 4.201 4.340 0.000 0.000 0.235 90 R C 2.332 178.756 176.300 0.207 0.000 1.131 90 R CA 1.136 57.253 56.100 0.028 0.000 0.960 90 R CB -0.364 29.966 30.300 0.051 0.000 0.856 90 R HN 0.344 nan 8.270 nan 0.000 0.436 91 L N 0.304 121.621 121.223 0.158 0.000 2.042 91 L HA -0.192 4.148 4.340 0.000 0.000 0.210 91 L C 2.490 179.502 176.870 0.237 0.000 1.076 91 L CA 1.406 56.372 54.840 0.211 0.000 0.749 91 L CB -0.543 41.552 42.059 0.059 0.000 0.893 91 L HN 0.259 nan 8.230 nan 0.000 0.432 92 A N -0.169 122.726 122.820 0.125 0.000 1.978 92 A HA -0.235 4.085 4.320 0.000 0.000 0.220 92 A C 2.403 180.097 177.584 0.183 0.000 1.170 92 A CA 1.888 53.993 52.037 0.114 0.000 0.636 92 A CB -0.651 18.359 19.000 0.016 0.000 0.810 92 A HN 0.617 nan 8.150 nan 0.000 0.448 93 S N -1.056 114.718 115.700 0.124 0.000 2.442 93 S HA -0.094 4.376 4.470 0.000 0.000 0.236 93 S C 1.111 175.807 174.600 0.160 0.000 1.007 93 S CA 1.087 59.344 58.200 0.096 0.000 0.965 93 S CB -0.714 62.461 63.200 -0.041 0.000 0.773 93 S HN 0.388 nan 8.310 nan 0.000 0.504 94 F N 2.015 122.117 119.950 0.254 0.000 2.693 94 F HA 0.261 4.788 4.527 0.000 0.000 0.303 94 F C 1.619 177.545 175.800 0.211 0.000 1.143 94 F CA -1.117 56.984 58.000 0.169 0.000 1.389 94 F CB -0.824 38.103 39.000 -0.122 0.000 1.060 94 F HN 0.347 nan 8.300 nan 0.000 0.535 95 Y N 0.636 121.092 120.300 0.260 0.000 2.315 95 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 95 Y C 1.274 177.303 175.900 0.215 0.000 1.154 95 Y CA 1.395 59.613 58.100 0.197 0.000 1.229 95 Y CB -0.804 37.738 38.460 0.137 0.000 0.980 95 Y HN 0.216 nan 8.280 nan 0.000 0.540 96 D N -1.655 118.420 120.400 -0.542 0.000 2.571 96 D HA -0.056 4.584 4.640 0.000 0.000 0.239 96 D C -0.117 176.161 176.300 -0.037 0.000 1.267 96 D CA -0.666 53.083 54.000 -0.419 0.000 0.823 96 D CB -1.252 39.124 40.800 -0.706 0.000 1.056 96 D HN 0.547 nan 8.370 nan 0.000 0.494 97 W N 2.946 124.141 121.300 -0.176 0.000 2.505 97 W HA 0.172 4.832 4.660 0.000 0.000 0.332 97 W C -2.253 174.183 176.519 -0.139 0.000 1.434 97 W CA -1.130 56.063 57.345 -0.253 0.000 1.320 97 W CB 0.493 29.912 29.460 -0.068 0.000 1.363 97 W HN -0.083 nan 8.180 nan 0.000 0.565 98 P HA -0.103 nan 4.420 nan 0.000 0.268 98 P C 0.727 177.832 177.300 -0.325 0.000 1.208 98 P CA 0.181 63.043 63.100 -0.397 0.000 0.777 98 P CB 0.758 32.195 31.700 -0.438 0.000 0.875 99 L N 1.311 122.430 121.223 -0.174 0.000 2.046 99 L HA -0.186 4.154 4.340 0.000 0.000 0.208 99 L C 2.391 179.190 176.870 -0.118 0.000 1.077 99 L CA 2.436 57.211 54.840 -0.109 0.000 0.747 99 L CB -1.725 40.294 42.059 -0.067 0.000 0.896 99 L HN 0.504 nan 8.230 nan 0.000 0.432 100 T N -2.278 112.191 114.554 -0.141 0.000 2.962 100 T HA 0.111 4.461 4.350 0.000 0.000 0.270 100 T C 1.030 175.642 174.700 -0.145 0.000 1.088 100 T CA 0.333 62.362 62.100 -0.118 0.000 1.127 100 T CB -0.529 68.276 68.868 -0.105 0.000 0.883 100 T HN 0.247 nan 8.240 nan 0.000 0.493 101 A N 1.471 124.125 122.820 -0.277 0.000 2.511 101 A HA 0.299 4.619 4.320 0.000 0.000 0.242 101 A C 0.721 178.261 177.584 -0.073 0.000 1.069 101 A CA -0.336 51.512 52.037 -0.316 0.000 0.763 101 A CB 0.079 18.495 19.000 -0.972 0.000 1.001 101 A HN 0.580 nan 8.150 nan 0.000 0.498 102 E N 0.888 121.130 120.200 0.071 0.000 2.501 102 E HA 0.245 4.595 4.350 0.000 0.000 0.201 102 E C -0.772 175.921 176.600 0.156 0.000 1.016 102 E CA -0.001 56.461 56.400 0.105 0.000 0.920 102 E CB 0.845 30.602 29.700 0.096 0.000 1.023 102 E HN 0.389 nan 8.360 nan 0.000 0.474 103 V N 2.288 122.342 119.914 0.232 0.000 2.604 103 V HA 0.327 4.447 4.120 0.000 0.000 0.305 103 V C -2.490 173.624 176.094 0.033 0.000 1.043 103 V CA -2.514 59.858 62.300 0.120 0.000 0.888 103 V CB 1.877 33.730 31.823 0.049 0.000 0.995 103 V HN -0.050 nan 8.190 nan 0.000 0.429 104 P HA 0.263 nan 4.420 nan 0.000 0.276 104 P C -2.248 174.747 177.300 -0.507 0.000 1.243 104 P CA -1.532 61.450 63.100 -0.196 0.000 0.768 104 P CB 0.533 32.152 31.700 -0.135 0.000 0.856 105 P HA -0.239 nan 4.420 nan 0.000 0.216 105 P C 1.103 177.862 177.300 -0.901 0.000 1.154 105 P CA 1.608 63.926 63.100 -1.302 0.000 0.865 105 P CB 0.005 31.160 31.700 -0.907 0.000 0.789 106 E N -0.771 119.146 120.200 -0.473 0.000 2.118 106 E HA -0.160 4.190 4.350 0.000 0.000 0.195 106 E C 2.001 178.429 176.600 -0.288 0.000 0.992 106 E CA 0.996 57.220 56.400 -0.294 0.000 0.804 106 E CB -0.970 28.631 29.700 -0.166 0.000 0.741 106 E HN 0.253 nan 8.360 nan 0.000 0.458 107 L N -0.115 120.918 121.223 -0.317 0.000 2.109 107 L HA -0.107 4.233 4.340 0.000 0.000 0.207 107 L C 2.234 178.889 176.870 -0.358 0.000 1.086 107 L CA 0.671 55.353 54.840 -0.264 0.000 0.760 107 L CB -0.281 41.663 42.059 -0.192 0.000 0.910 107 L HN 0.162 nan 8.230 nan 0.000 0.437 108 L N -0.335 120.561 121.223 -0.545 0.000 2.017 108 L HA -0.181 4.159 4.340 0.000 0.000 0.208 108 L C 2.867 179.591 176.870 -0.243 0.000 1.073 108 L CA 1.347 55.881 54.840 -0.509 0.000 0.745 108 L CB -0.705 40.722 42.059 -1.052 0.000 0.894 108 L HN 0.207 nan 8.230 nan 0.000 0.432 109 A N -0.164 122.452 122.820 -0.341 0.000 1.933 109 A HA -0.165 4.155 4.320 0.000 0.000 0.218 109 A C 2.506 180.040 177.584 -0.084 0.000 1.175 109 A CA 1.700 53.694 52.037 -0.073 0.000 0.628 109 A CB -0.755 18.208 19.000 -0.062 0.000 0.814 109 A HN 0.409 nan 8.150 nan 0.000 0.444 110 A N -0.192 122.539 122.820 -0.149 0.000 1.902 110 A HA 0.205 4.525 4.320 0.000 0.000 0.217 110 A C 2.249 179.680 177.584 -0.255 0.000 1.181 110 A CA 1.768 53.753 52.037 -0.085 0.000 0.623 110 A CB -0.813 18.151 19.000 -0.059 0.000 0.818 110 A HN 1.133 nan 8.150 nan 0.000 0.443 111 A N -1.787 120.641 122.820 -0.652 0.000 2.261 111 A HA 0.415 4.735 4.320 0.000 0.000 0.208 111 A C 1.695 178.990 177.584 -0.481 0.000 1.223 111 A CA 1.166 52.407 52.037 -1.326 0.000 0.833 111 A CB -1.081 17.330 19.000 -0.980 0.000 0.830 111 A HN 1.890 nan 8.150 nan 0.000 0.483 112 G N -2.102 106.636 108.800 -0.104 0.000 2.175 112 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 112 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 112 G C -0.062 174.818 174.900 -0.033 0.000 0.982 112 G CA 0.074 45.151 45.100 -0.037 0.000 0.641 112 G HN 0.321 nan 8.290 nan 0.000 0.527 113 F N 1.002 121.013 119.950 0.102 0.000 2.375 113 F HA 0.716 5.243 4.527 0.000 0.000 0.333 113 F C 0.668 176.603 175.800 0.225 0.000 1.104 113 F CA -1.110 56.932 58.000 0.070 0.000 1.149 113 F CB 0.772 39.742 39.000 -0.050 0.000 1.190 113 F HN 0.211 nan 8.300 nan 0.000 0.533 114 F N -0.603 119.480 119.950 0.223 0.000 2.577 114 F HA 0.474 5.001 4.527 0.000 0.000 0.318 114 F C -0.609 175.009 175.800 -0.302 0.000 1.065 114 F CA -1.263 56.680 58.000 -0.096 0.000 0.929 114 F CB 0.916 39.862 39.000 -0.090 0.000 1.237 114 F HN 0.536 nan 8.300 nan 0.000 0.468 115 H N 1.191 119.712 119.070 -0.914 0.000 2.646 115 H HA 0.476 5.032 4.556 0.000 0.000 0.325 115 H C -0.830 174.369 175.328 -0.214 0.000 1.075 115 H CA 0.010 55.648 56.048 -0.683 0.000 1.421 115 H CB 1.194 30.413 29.762 -0.905 0.000 1.461 115 H HN 0.965 nan 8.280 nan 0.000 0.525 116 T N 1.856 116.187 114.554 -0.372 0.000 2.907 116 T HA 0.585 4.935 4.350 0.000 0.000 0.292 116 T C 0.501 174.941 174.700 -0.434 0.000 1.043 116 T CA -0.030 61.876 62.100 -0.323 0.000 1.003 116 T CB 1.848 70.631 68.868 -0.142 0.000 1.084 116 T HN 0.979 nan 8.240 nan 0.000 0.483 117 G N 1.167 109.736 108.800 -0.386 0.000 2.645 117 G HA2 -0.178 3.782 3.960 0.000 0.000 0.239 117 G HA3 -0.178 3.782 3.960 0.000 0.000 0.239 117 G C 0.102 174.681 174.900 -0.535 0.000 1.331 117 G CA 0.287 45.188 45.100 -0.331 0.000 0.890 117 G HN 1.015 nan 8.290 nan 0.000 0.572 118 H N 0.229 119.286 119.070 -0.021 0.000 3.241 118 H HA 0.192 4.748 4.556 0.000 0.000 0.260 118 H C 2.047 177.436 175.328 0.102 0.000 1.084 118 H CA 0.953 57.029 56.048 0.048 0.000 1.203 118 H CB 0.700 30.470 29.762 0.013 0.000 1.524 118 H HN 0.548 nan 8.280 nan 0.000 0.521 119 Q N 0.873 120.776 119.800 0.171 0.000 3.007 119 Q HA -0.008 4.332 4.340 0.000 0.000 0.263 119 Q C 0.836 176.867 176.000 0.052 0.000 1.155 119 Q CA 0.597 56.439 55.803 0.066 0.000 0.415 119 Q CB 0.371 29.129 28.738 0.033 0.000 5.520 119 Q HN 0.267 nan 8.270 nan 0.000 0.331 120 D N -0.728 119.664 120.400 -0.013 0.000 2.593 120 D HA 0.084 4.724 4.640 0.000 0.000 0.241 120 D C -0.817 175.745 176.300 0.437 0.000 1.257 120 D CA -0.107 53.835 54.000 -0.098 0.000 0.828 120 D CB 0.133 40.737 40.800 -0.325 0.000 1.049 120 D HN 0.128 nan 8.370 nan 0.000 0.490 121 K N 0.562 121.179 120.400 0.360 0.000 2.298 121 K HA 0.391 4.711 4.320 0.000 0.000 0.280 121 K C 0.323 177.096 176.600 0.288 0.000 1.032 121 K CA -0.548 55.898 56.287 0.264 0.000 0.958 121 K CB 2.176 34.723 32.500 0.078 0.000 0.978 121 K HN 0.090 nan 8.250 nan 0.000 0.472 122 V N -0.263 119.736 119.914 0.142 0.000 3.102 122 V HA 0.653 4.773 4.120 0.000 0.000 0.312 122 V C -0.797 175.143 176.094 -0.257 0.000 1.135 122 V CA -1.235 61.009 62.300 -0.093 0.000 1.022 122 V CB 2.127 33.892 31.823 -0.096 0.000 1.056 122 V HN 0.736 nan 8.190 nan 0.000 0.436 123 R N 0.879 121.073 120.500 -0.511 0.000 2.725 123 R HA 0.577 4.917 4.340 0.000 0.000 0.277 123 R C -1.190 175.003 176.300 -0.178 0.000 0.987 123 R CA -0.393 55.401 56.100 -0.511 0.000 0.901 123 R CB 1.864 31.572 30.300 -0.986 0.000 1.207 123 R HN 0.995 nan 8.270 nan 0.000 0.463 124 C N 3.774 123.080 119.300 0.009 0.000 2.593 124 C HA 0.190 4.651 4.460 0.000 0.000 0.409 124 C C 2.042 177.195 174.990 0.271 0.000 1.304 124 C CA -0.580 58.437 59.018 -0.001 0.000 2.007 124 C CB -1.048 26.564 27.740 -0.212 0.000 2.614 124 C HN 0.925 nan 8.230 nan 0.000 0.585 125 F N 4.164 124.304 119.950 0.317 0.000 2.269 125 F HA 0.051 4.578 4.527 0.000 0.000 0.301 125 F C 1.321 177.278 175.800 0.262 0.000 1.082 125 F CA 1.162 59.365 58.000 0.338 0.000 1.360 125 F CB -0.728 38.280 39.000 0.012 0.000 1.041 125 F HN 0.599 nan 8.300 nan 0.000 0.512 126 F N 1.300 120.682 119.950 -0.947 0.000 2.208 126 F HA 0.013 4.541 4.527 0.000 0.000 0.282 126 F C 2.563 178.263 175.800 -0.166 0.000 1.071 126 F CA 1.242 58.808 58.000 -0.723 0.000 1.228 126 F CB -0.702 37.788 39.000 -0.850 0.000 1.088 126 F HN 0.174 nan 8.300 nan 0.000 0.512 127 C N -1.752 117.674 119.300 0.210 0.000 2.673 127 C HA 0.183 4.643 4.460 0.000 0.000 0.264 127 C C 1.279 176.338 174.990 0.115 0.000 1.304 127 C CA -0.153 58.984 59.018 0.199 0.000 1.727 127 C CB -1.804 26.101 27.740 0.275 0.000 1.932 127 C HN 0.670 nan 8.230 nan 0.000 0.563 128 Y N 1.496 121.754 120.300 -0.071 0.000 4.604 128 Y HA -0.159 4.391 4.550 0.000 0.000 0.230 128 Y C 1.052 176.801 175.900 -0.251 0.000 1.066 128 Y CA 0.475 58.531 58.100 -0.073 0.000 1.990 128 Y CB -1.545 36.902 38.460 -0.022 0.000 1.619 128 Y HN 0.628 nan 8.280 nan 0.000 0.649 129 G N 1.164 109.582 108.800 -0.635 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 0.688 175.196 174.900 -0.654 0.000 1.272 129 G CA 0.228 44.410 45.100 -1.530 0.000 0.921 129 G HN 0.904 nan 8.290 nan 0.000 0.495 130 G N 1.104 109.722 108.800 -0.302 0.000 2.335 130 G HA2 0.583 4.543 3.960 0.000 0.000 0.316 130 G HA3 0.583 4.543 3.960 0.000 0.000 0.316 130 G C -0.534 174.351 174.900 -0.024 0.000 1.129 130 G CA -0.604 44.392 45.100 -0.173 0.000 0.899 130 G HN 0.621 nan 8.290 nan 0.000 0.448 131 L N 1.405 122.593 121.223 -0.057 0.000 2.409 131 L HA 0.634 4.974 4.340 0.000 0.000 0.262 131 L C 0.026 176.872 176.870 -0.040 0.000 0.992 131 L CA -0.853 53.890 54.840 -0.161 0.000 0.817 131 L CB 2.540 44.451 42.059 -0.247 0.000 1.350 131 L HN 0.808 nan 8.230 nan 0.000 0.411 132 Q N -0.401 119.255 119.800 -0.239 0.000 3.019 132 Q HA 0.504 4.844 4.340 0.000 0.000 0.337 132 Q C -0.564 175.242 176.000 -0.324 0.000 0.900 132 Q CA -0.726 55.028 55.803 -0.082 0.000 0.800 132 Q CB 1.737 30.461 28.738 -0.023 0.000 1.437 132 Q HN 0.461 nan 8.270 nan 0.000 0.505 133 S N -1.024 114.612 115.700 -0.107 0.000 3.614 133 S HA -0.170 4.300 4.470 0.000 0.000 0.360 133 S C -0.870 173.649 174.600 -0.135 0.000 1.023 133 S CA 0.882 59.014 58.200 -0.112 0.000 1.114 133 S CB -1.948 61.167 63.200 -0.142 0.000 0.907 133 S HN 0.445 nan 8.310 nan 0.000 0.470 134 W N 1.577 122.887 121.300 0.017 0.000 2.158 134 W HA 0.530 5.190 4.660 0.000 0.000 0.339 134 W C 0.871 177.413 176.519 0.038 0.000 1.294 134 W CA -0.011 57.371 57.345 0.061 0.000 1.231 134 W CB 0.432 29.999 29.460 0.179 0.000 1.143 134 W HN 0.136 nan 8.180 nan 0.000 0.571 135 K N 1.447 122.020 120.400 0.288 0.000 2.508 135 K HA 0.350 4.670 4.320 0.000 0.000 0.260 135 K C -0.478 176.228 176.600 0.176 0.000 0.949 135 K CA -1.394 54.994 56.287 0.168 0.000 0.834 135 K CB 1.918 34.470 32.500 0.087 0.000 1.365 135 K HN 0.283 nan 8.250 nan 0.000 0.437 136 R N 0.493 121.066 120.500 0.121 0.000 2.481 136 R HA -0.115 4.225 4.340 0.000 0.000 0.291 136 R C 0.859 177.224 176.300 0.108 0.000 0.934 136 R CA 2.186 58.348 56.100 0.103 0.000 1.116 136 R CB -0.152 30.189 30.300 0.069 0.000 0.895 136 R HN 0.980 nan 8.270 nan 0.000 0.410 137 G N 2.783 111.653 108.800 0.117 0.000 2.317 137 G HA2 -0.263 3.697 3.960 0.000 0.000 0.227 137 G HA3 -0.263 3.697 3.960 0.000 0.000 0.227 137 G C -0.258 174.737 174.900 0.158 0.000 1.042 137 G CA 0.038 45.207 45.100 0.116 0.000 0.623 137 G HN 0.651 nan 8.290 nan 0.000 0.509 138 D N 1.876 122.397 120.400 0.202 0.000 2.581 138 D HA 0.360 5.000 4.640 0.000 0.000 0.238 138 D C 0.104 176.606 176.300 0.337 0.000 1.145 138 D CA 0.702 54.870 54.000 0.280 0.000 0.866 138 D CB 0.850 41.888 40.800 0.396 0.000 1.151 138 D HN 0.419 nan 8.370 nan 0.000 0.500 139 D N 3.003 123.597 120.400 0.324 0.000 2.317 139 D HA 0.202 4.842 4.640 0.000 0.000 0.234 139 D C -1.780 174.809 176.300 0.480 0.000 1.112 139 D CA -2.005 52.201 54.000 0.345 0.000 0.840 139 D CB 1.462 42.453 40.800 0.318 0.000 1.078 139 D HN -0.015 nan 8.370 nan 0.000 0.486 140 P HA -0.123 nan 4.420 nan 0.000 0.214 140 P C 1.055 178.764 177.300 0.682 0.000 1.163 140 P CA 1.190 64.608 63.100 0.530 0.000 0.889 140 P CB 0.020 31.790 31.700 0.117 0.000 0.790 141 W N -0.474 121.115 121.300 0.482 0.000 2.342 141 W HA -0.180 4.480 4.660 0.000 0.000 0.297 141 W C 2.360 179.244 176.519 0.609 0.000 1.213 141 W CA 1.302 58.918 57.345 0.452 0.000 1.251 141 W CB -0.989 28.567 29.460 0.160 0.000 1.136 141 W HN -0.042 nan 8.180 nan 0.000 0.526 142 T N -0.283 114.745 114.554 0.790 0.000 2.770 142 T HA -0.158 4.192 4.350 0.000 0.000 0.263 142 T C 1.494 176.444 174.700 0.416 0.000 1.039 142 T CA 1.232 63.663 62.100 0.552 0.000 1.142 142 T CB -0.323 68.770 68.868 0.375 0.000 0.868 142 T HN 0.026 nan 8.240 nan 0.000 0.435 143 E N 0.842 121.324 120.200 0.471 0.000 2.097 143 E HA -0.196 4.154 4.350 0.000 0.000 0.196 143 E C 1.938 178.904 176.600 0.610 0.000 1.000 143 E CA 1.316 57.989 56.400 0.456 0.000 0.804 143 E CB -0.475 29.471 29.700 0.410 0.000 0.740 143 E HN 0.678 nan 8.360 nan 0.000 0.454 144 H N 0.029 119.535 119.070 0.727 0.000 2.319 144 H HA -0.123 4.433 4.556 0.000 0.000 0.299 144 H C 2.027 177.662 175.328 0.512 0.000 1.092 144 H CA 1.471 57.995 56.048 0.793 0.000 1.302 144 H CB 0.170 30.394 29.762 0.770 0.000 1.373 144 H HN 0.210 nan 8.280 nan 0.000 0.497 145 A N 0.657 123.804 122.820 0.545 0.000 1.968 145 A HA -0.144 4.176 4.320 0.000 0.000 0.217 145 A C 2.207 179.808 177.584 0.027 0.000 1.169 145 A CA 1.462 53.645 52.037 0.242 0.000 0.638 145 A CB -0.396 18.660 19.000 0.093 0.000 0.812 145 A HN 0.460 nan 8.150 nan 0.000 0.446 146 K N -1.457 118.906 120.400 -0.063 0.000 2.026 146 K HA -0.183 4.137 4.320 0.000 0.000 0.208 146 K C 1.681 177.947 176.600 -0.558 0.000 1.048 146 K CA 1.794 57.844 56.287 -0.394 0.000 0.929 146 K CB -0.277 31.888 32.500 -0.558 0.000 0.713 146 K HN 0.642 nan 8.250 nan 0.000 0.439 147 W N -0.813 120.288 121.300 -0.332 0.000 2.683 147 W HA 0.181 4.841 4.660 0.000 0.000 0.267 147 W C 0.113 176.192 176.519 -0.733 0.000 1.243 147 W CA -0.555 56.336 57.345 -0.756 0.000 1.380 147 W CB 0.510 29.133 29.460 -1.395 0.000 1.063 147 W HN -0.096 nan 8.180 nan 0.000 0.599 148 F N 0.622 120.833 119.950 0.435 0.000 2.577 148 F HA 0.341 4.868 4.527 -0.000 0.000 0.342 148 F C -1.800 174.171 175.800 0.284 0.000 1.479 148 F CA -3.010 55.215 58.000 0.376 0.000 1.110 148 F CB -0.227 39.064 39.000 0.484 0.000 1.306 148 F HN -0.268 nan 8.300 nan 0.000 0.554 149 P HA -0.131 nan 4.420 nan 0.000 0.222 149 P C 1.335 178.731 177.300 0.160 0.000 1.147 149 P CA 1.295 64.493 63.100 0.163 0.000 0.790 149 P CB 0.204 31.947 31.700 0.071 0.000 0.780 150 S N -1.868 113.951 115.700 0.199 0.000 2.575 150 S HA 0.014 4.484 4.470 0.000 0.000 0.215 150 S C 0.974 175.676 174.600 0.170 0.000 0.966 150 S CA -0.473 57.823 58.200 0.160 0.000 0.911 150 S CB -1.572 61.722 63.200 0.156 0.000 0.780 150 S HN 0.180 nan 8.310 nan 0.000 0.514 151 C N 2.813 122.247 119.300 0.224 0.000 2.517 151 C HA 0.151 4.611 4.460 0.000 0.000 0.403 151 C C 1.797 176.782 174.990 -0.009 0.000 1.467 151 C CA 0.060 59.201 59.018 0.205 0.000 1.542 151 C CB -0.910 27.000 27.740 0.283 0.000 2.482 151 C HN 0.703 nan 8.230 nan 0.000 0.610 152 Q N 3.252 122.946 119.800 -0.178 0.000 2.230 152 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 152 Q C 1.542 177.239 176.000 -0.505 0.000 0.963 152 Q CA 1.481 57.052 55.803 -0.388 0.000 0.866 152 Q CB -0.090 28.386 28.738 -0.437 0.000 0.931 152 Q HN 0.970 nan 8.270 nan 0.000 0.452 153 F N 0.958 120.431 119.950 -0.794 0.000 2.113 153 F HA -0.185 4.342 4.527 0.000 0.000 0.297 153 F C 1.781 177.494 175.800 -0.145 0.000 1.103 153 F CA 0.956 58.714 58.000 -0.403 0.000 1.248 153 F CB -0.311 38.534 39.000 -0.259 0.000 0.999 153 F HN 0.092 nan 8.300 nan 0.000 0.475 154 L N 0.353 121.422 121.223 -0.256 0.000 2.042 154 L HA -0.176 4.164 4.340 0.000 0.000 0.210 154 L C 2.031 178.691 176.870 -0.350 0.000 1.076 154 L CA 1.874 56.531 54.840 -0.306 0.000 0.749 154 L CB -0.943 40.931 42.059 -0.308 0.000 0.893 154 L HN 0.271 nan 8.230 nan 0.000 0.432 155 L N -1.068 120.009 121.223 -0.244 0.000 2.072 155 L HA -0.125 4.215 4.340 0.000 0.000 0.205 155 L C 2.742 179.471 176.870 -0.235 0.000 1.079 155 L CA 1.031 55.760 54.840 -0.186 0.000 0.752 155 L CB -0.308 41.688 42.059 -0.106 0.000 0.906 155 L HN 0.169 nan 8.230 nan 0.000 0.436 156 R N -0.857 119.479 120.500 -0.273 0.000 2.115 156 R HA -0.082 4.258 4.340 0.000 0.000 0.230 156 R C 2.399 178.507 176.300 -0.320 0.000 1.111 156 R CA 1.423 57.377 56.100 -0.243 0.000 0.976 156 R CB -0.105 30.081 30.300 -0.190 0.000 0.870 156 R HN 0.217 nan 8.270 nan 0.000 0.445 157 S N -0.214 115.180 115.700 -0.511 0.000 2.406 157 S HA 0.061 4.531 4.470 0.000 0.000 0.224 157 S C 1.297 175.475 174.600 -0.702 0.000 1.030 157 S CA 0.765 58.594 58.200 -0.617 0.000 0.958 157 S CB 0.261 62.939 63.200 -0.870 0.000 0.811 157 S HN 0.119 nan 8.310 nan 0.000 0.489 158 K N 0.388 120.343 120.400 -0.742 0.000 2.391 158 K HA 0.355 4.675 4.320 0.000 0.000 0.197 158 K C 0.886 177.281 176.600 -0.342 0.000 1.087 158 K CA 0.528 56.370 56.287 -0.741 0.000 1.012 158 K CB 0.458 32.333 32.500 -1.042 0.000 0.925 158 K HN 0.369 nan 8.250 nan 0.000 0.547 159 G N 1.697 110.357 108.800 -0.234 0.000 2.712 159 G HA2 -0.257 3.703 3.960 0.000 0.000 0.686 159 G HA3 -0.257 3.703 3.960 0.000 0.000 0.686 159 G C 0.223 175.106 174.900 -0.028 0.000 1.321 159 G CA -0.065 44.966 45.100 -0.115 0.000 0.813 159 G HN 0.118 nan 8.290 nan 0.000 0.599 160 R N 0.172 120.657 120.500 -0.026 0.000 2.091 160 R HA -0.029 4.311 4.340 0.000 0.000 0.238 160 R C 2.266 178.584 176.300 0.029 0.000 1.136 160 R CA 2.502 58.601 56.100 -0.002 0.000 0.959 160 R CB -0.386 29.899 30.300 -0.025 0.000 0.856 160 R HN 0.642 nan 8.270 nan 0.000 0.437 161 D N -0.647 119.767 120.400 0.022 0.000 2.084 161 D HA -0.199 4.441 4.640 0.000 0.000 0.194 161 D C 1.604 177.954 176.300 0.084 0.000 0.990 161 D CA 1.232 55.255 54.000 0.039 0.000 0.826 161 D CB -0.435 40.377 40.800 0.021 0.000 0.971 161 D HN 0.181 nan 8.370 nan 0.000 0.453 162 F N 1.558 121.478 119.950 -0.051 0.000 2.095 162 F HA -0.243 4.284 4.527 0.000 0.000 0.298 162 F C 2.158 177.943 175.800 -0.026 0.000 1.104 162 F CA 1.184 59.150 58.000 -0.057 0.000 1.232 162 F CB -0.307 38.617 39.000 -0.127 0.000 0.987 162 F HN -0.195 nan 8.300 nan 0.000 0.475 163 V N 0.299 120.193 119.914 -0.033 0.000 2.307 163 V HA -0.331 3.789 4.120 0.000 0.000 0.245 163 V C 2.577 178.594 176.094 -0.128 0.000 1.045 163 V CA 2.317 64.553 62.300 -0.106 0.000 1.024 163 V CB -1.144 30.703 31.823 0.040 0.000 0.651 163 V HN 0.508 nan 8.190 nan 0.000 0.449 164 H N 0.087 119.086 119.070 -0.119 0.000 2.352 164 H HA -0.190 4.366 4.556 0.000 0.000 0.299 164 H C 2.625 177.866 175.328 -0.144 0.000 1.097 164 H CA 2.052 58.036 56.048 -0.105 0.000 1.311 164 H CB -0.007 29.715 29.762 -0.067 0.000 1.377 164 H HN 0.480 nan 8.280 nan 0.000 0.504 165 S N -0.363 115.277 115.700 -0.100 0.000 2.399 165 S HA -0.088 4.382 4.470 0.000 0.000 0.231 165 S C 2.258 176.694 174.600 -0.273 0.000 1.022 165 S CA 1.353 59.454 58.200 -0.164 0.000 0.983 165 S CB -0.393 62.724 63.200 -0.139 0.000 0.803 165 S HN 0.246 nan 8.310 nan 0.000 0.480 166 V N 1.476 121.158 119.914 -0.387 0.000 2.535 166 V HA -0.015 4.105 4.120 0.000 0.000 0.246 166 V C 2.794 178.715 176.094 -0.288 0.000 1.045 166 V CA 1.237 63.321 62.300 -0.359 0.000 1.058 166 V CB -0.573 30.982 31.823 -0.447 0.000 0.689 166 V HN 0.435 nan 8.190 nan 0.000 0.461 167 Q N 0.077 119.703 119.800 -0.290 0.000 2.119 167 Q HA -0.174 4.166 4.340 0.000 0.000 0.201 167 Q C 2.112 177.940 176.000 -0.287 0.000 0.972 167 Q CA 1.191 56.829 55.803 -0.275 0.000 0.847 167 Q CB -0.214 28.375 28.738 -0.249 0.000 0.903 167 Q HN 0.646 nan 8.270 nan 0.000 0.433 168 E N 0.967 120.960 120.200 -0.344 0.000 2.516 168 E HA -0.047 4.303 4.350 0.000 0.000 0.199 168 E C 0.154 176.641 176.600 -0.188 0.000 1.069 168 E CA 0.294 56.520 56.400 -0.290 0.000 0.876 168 E CB 0.324 29.823 29.700 -0.335 0.000 0.843 168 E HN 0.364 nan 8.360 nan 0.000 0.530 169 T N 0.000 114.443 114.554 -0.186 0.000 3.816 169 T HA 0.000 4.350 4.350 0.000 0.000 0.228 169 T CA 0.000 62.013 62.100 -0.144 0.000 1.349 169 T CB 0.000 68.792 68.868 -0.127 0.000 0.612 169 T HN 0.000 nan 8.240 nan 0.000 0.658