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 2ok6_1_D DATA FIRST_RESID 71 DATA SEQUENCE EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI GTcHNPHDGK DATA SEQUENCE DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW cMANENSTFH DATA SEQUENCE cTTSVLVGLA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 71 E C 0.000 176.475 176.600 -0.208 0.000 1.382 71 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 71 E CB 0.000 29.723 29.700 0.039 0.000 0.812 72 V N -1.589 118.075 119.914 -0.416 0.000 2.913 72 V HA -0.084 -16.649 4.120 -34.476 0.000 0.260 72 V C 0.646 176.710 176.094 -0.050 0.000 1.098 72 V CA 1.691 63.640 62.300 -0.586 0.000 1.121 72 V CB -0.451 31.057 31.823 -0.525 0.000 0.714 72 V HN 0.512 nan 8.190 nan 0.000 0.487 73 N N 0.972 119.659 118.700 -0.022 0.000 2.383 73 N HA 0.137 -15.809 4.740 -34.476 0.000 0.192 73 N C 0.613 176.168 175.510 0.076 0.000 1.141 73 N CA 0.781 53.852 53.050 0.035 0.000 0.851 73 N CB 0.337 38.827 38.487 0.005 0.000 0.976 73 N HN 0.621 nan 8.380 nan 0.000 0.465 74 S N -0.727 115.049 115.700 0.128 0.000 2.525 74 S HA 0.194 -16.022 4.470 -34.476 0.000 0.290 74 S C 1.388 176.134 174.600 0.244 0.000 1.152 74 S CA -0.698 57.592 58.200 0.149 0.000 1.072 74 S CB 0.739 64.021 63.200 0.138 0.000 1.027 74 S HN 0.291 nan 8.310 nan 0.000 0.500 75 c N 2.827 121.527 118.600 0.167 0.000 2.419 75 c HA -0.016 -16.132 4.570 -34.476 0.000 0.283 75 c C 1.757 175.966 174.090 0.198 0.000 1.373 75 c CA 0.385 56.814 56.329 0.167 0.000 1.781 75 c CB -1.244 41.314 42.510 0.080 0.000 1.886 75 c HN 0.826 nan 8.230 nan 0.000 0.520 76 D N -1.027 119.482 120.400 0.182 0.000 2.363 76 D HA 0.005 -16.040 4.640 -34.476 0.000 0.220 76 D C 0.548 176.968 176.300 0.201 0.000 0.994 76 D CA 0.114 54.211 54.000 0.162 0.000 0.890 76 D CB -0.369 40.510 40.800 0.131 0.000 0.906 76 D HN 0.660 nan 8.370 nan 0.000 0.530 77 Y N 1.903 122.255 120.300 0.087 0.000 2.610 77 Y HA -0.125 -16.262 4.550 -34.478 0.000 0.332 77 Y C 1.757 177.614 175.900 -0.071 0.000 1.201 77 Y CA -0.744 57.347 58.100 -0.015 0.000 1.465 77 Y CB 0.576 38.933 38.460 -0.172 0.000 1.283 77 Y HN 0.092 nan 8.280 nan 0.000 0.563 78 W N 5.882 126.766 121.300 -0.692 0.000 2.374 78 W HA -0.157 -16.179 4.660 -34.470 0.000 0.288 78 W C 0.789 177.049 176.519 -0.432 0.000 1.218 78 W CA 1.248 58.316 57.345 -0.462 0.000 1.245 78 W CB -0.483 28.731 29.460 -0.409 0.000 1.126 78 W HN 0.616 nan 8.180 nan 0.000 0.545 79 R N -0.066 119.422 120.500 -1.687 0.000 2.280 79 R HA -0.081 -16.426 4.340 -34.476 0.000 0.207 79 R C 0.897 177.012 176.300 -0.309 0.000 1.043 79 R CA 0.801 56.158 56.100 -1.238 0.000 1.006 79 R CB -0.419 29.135 30.300 -1.243 0.000 0.885 79 R HN 0.230 nan 8.270 nan 0.000 0.467 80 H N -0.554 118.465 119.070 -0.085 0.000 2.568 80 H HA 0.045 -16.086 4.556 -34.477 0.000 0.302 80 H C 1.634 176.995 175.328 0.055 0.000 1.065 80 H CA -0.652 55.460 56.048 0.107 0.000 1.140 80 H CB -0.421 29.407 29.762 0.111 0.000 1.474 80 H HN 0.318 nan 8.280 nan 0.000 0.545 81 c N -0.953 117.759 118.600 0.187 0.000 2.472 81 c HA 0.463 -15.653 4.570 -34.476 0.000 0.278 81 c C 1.712 175.832 174.090 0.050 0.000 1.447 81 c CA 0.350 56.755 56.329 0.126 0.000 1.773 81 c CB -0.829 41.776 42.510 0.158 0.000 1.793 81 c HN 0.481 nan 8.230 nan 0.000 0.544 82 A N 0.184 122.969 122.820 -0.059 0.000 2.663 82 A HA 0.590 -15.775 4.320 -34.476 0.000 0.273 82 A C -0.141 177.044 177.584 -0.665 0.000 0.932 82 A CA -0.062 51.819 52.037 -0.259 0.000 1.055 82 A CB -0.113 18.834 19.000 -0.087 0.000 1.206 82 A HN 0.306 nan 8.150 nan 0.000 0.485 83 V N 1.428 121.012 119.914 -0.549 0.000 2.488 83 V HA 0.275 -16.290 4.120 -34.476 0.000 0.277 83 V C -0.378 175.529 176.094 -0.311 0.000 1.046 83 V CA -0.047 61.956 62.300 -0.496 0.000 0.986 83 V CB 1.341 32.993 31.823 -0.285 0.000 0.989 83 V HN 0.524 nan 8.190 nan 0.000 0.475 84 D N 3.835 124.047 120.400 -0.313 0.000 2.438 84 D HA 0.631 -15.415 4.640 -34.476 0.000 0.257 84 D C 0.103 176.196 176.300 -0.344 0.000 1.148 84 D CA 0.510 54.330 54.000 -0.301 0.000 0.902 84 D CB 0.764 41.372 40.800 -0.320 0.000 1.062 84 D HN 0.791 nan 8.370 nan 0.000 0.518 85 G N 1.188 109.791 108.800 -0.328 0.000 2.344 85 G HA2 0.232 -16.494 3.960 -34.476 0.000 0.282 85 G HA3 0.232 -16.494 3.960 -34.476 0.000 0.282 85 G C -1.498 173.186 174.900 -0.361 0.000 1.281 85 G CA -0.970 43.929 45.100 -0.335 0.000 0.877 85 G HN 0.159 nan 8.290 nan 0.000 0.494 86 F N 0.833 120.881 119.950 0.162 0.000 2.408 86 F HA 0.567 -15.588 4.527 -34.470 0.000 0.344 86 F C 0.936 176.691 175.800 -0.075 0.000 1.112 86 F CA -0.804 57.188 58.000 -0.014 0.000 1.096 86 F CB 1.564 40.503 39.000 -0.102 0.000 1.129 86 F HN 0.136 nan 8.300 nan 0.000 0.486 87 L N 3.305 124.555 121.223 0.045 0.000 2.477 87 L HA -0.009 -16.355 4.340 -34.476 0.000 0.272 87 L C 0.838 177.689 176.870 -0.032 0.000 1.157 87 L CA -0.393 54.404 54.840 -0.071 0.000 0.889 87 L CB 0.353 42.317 42.059 -0.158 0.000 1.158 87 L HN 0.940 nan 8.230 nan 0.000 0.473 88 c N 0.530 119.116 118.600 -0.022 0.000 2.409 88 c HA -0.152 -16.268 4.570 -34.476 0.000 0.284 88 c C 2.771 176.853 174.090 -0.014 0.000 1.354 88 c CA 1.143 57.459 56.329 -0.023 0.000 1.787 88 c CB -1.025 41.494 42.510 0.015 0.000 1.900 88 c HN 1.037 nan 8.230 nan 0.000 0.520 89 S N -1.000 114.696 115.700 -0.007 0.000 2.474 89 S HA -0.130 -16.345 4.470 -34.476 0.000 0.235 89 S C 1.262 175.853 174.600 -0.014 0.000 0.997 89 S CA 1.470 59.668 58.200 -0.004 0.000 0.949 89 S CB -0.755 62.449 63.200 0.006 0.000 0.766 89 S HN 0.709 nan 8.310 nan 0.000 0.517 90 c N 0.374 118.961 118.600 -0.022 0.000 2.697 90 c HA 0.383 -15.733 4.570 -34.476 0.000 0.267 90 c C 1.613 175.677 174.090 -0.044 0.000 1.278 90 c CA -0.615 55.698 56.329 -0.027 0.000 1.708 90 c CB -1.682 40.816 42.510 -0.021 0.000 1.860 90 c HN 0.692 nan 8.230 nan 0.000 0.589 91 c N 0.465 119.037 118.600 -0.047 0.000 2.994 91 c HA 0.489 -15.627 4.570 -34.476 0.000 0.284 91 c C 1.848 175.942 174.090 0.007 0.000 1.404 91 c CA 0.417 56.710 56.329 -0.060 0.000 1.775 91 c CB -1.332 41.083 42.510 -0.158 0.000 2.458 91 c HN 0.761 nan 8.230 nan 0.000 0.593 92 G N 0.697 109.498 108.800 0.001 0.000 2.175 92 G HA2 -0.046 -16.771 3.960 -34.476 0.000 0.244 92 G HA3 -0.046 -16.771 3.960 -34.476 0.000 0.244 92 G C 0.338 175.247 174.900 0.015 0.000 0.982 92 G CA 0.199 45.305 45.100 0.011 0.000 0.641 92 G HN 0.785 nan 8.290 nan 0.000 0.527 93 G N -1.191 107.619 108.800 0.016 0.000 3.122 93 G HA2 0.945 -15.780 3.960 -34.476 0.000 0.180 93 G HA3 0.945 -15.780 3.960 -34.476 0.000 0.180 93 G C 0.127 175.032 174.900 0.008 0.000 1.279 93 G CA 0.893 46.003 45.100 0.016 0.000 0.987 93 G HN 1.470 nan 8.290 nan 0.000 0.589 94 T N -4.706 109.856 114.554 0.013 0.000 2.716 94 T HA 0.449 -15.886 4.350 -34.476 0.000 0.286 94 T C 1.549 176.267 174.700 0.029 0.000 1.052 94 T CA 0.767 62.874 62.100 0.011 0.000 1.024 94 T CB 0.968 69.838 68.868 0.003 0.000 1.349 94 T HN 0.884 nan 8.240 nan 0.000 0.525 95 T N -1.199 113.379 114.554 0.040 0.000 2.849 95 T HA -0.077 -16.413 4.350 -34.476 0.000 0.270 95 T C 1.509 176.242 174.700 0.055 0.000 1.066 95 T CA 1.839 63.986 62.100 0.078 0.000 1.130 95 T CB -1.111 67.812 68.868 0.093 0.000 0.864 95 T HN 1.049 nan 8.240 nan 0.000 0.481 96 T N -0.797 113.772 114.554 0.026 0.000 3.200 96 T HA 0.381 -15.955 4.350 -34.476 0.000 0.284 96 T C 0.254 174.955 174.700 0.001 0.000 1.009 96 T CA -0.087 62.018 62.100 0.008 0.000 0.907 96 T CB 0.159 69.023 68.868 -0.007 0.000 1.120 96 T HN 0.617 nan 8.240 nan 0.000 0.534 97 T N -0.828 113.733 114.554 0.012 0.000 2.952 97 T HA 0.584 -15.752 4.350 -34.476 0.000 0.305 97 T C -0.259 174.454 174.700 0.022 0.000 1.064 97 T CA -0.687 61.417 62.100 0.008 0.000 1.008 97 T CB 0.847 69.716 68.868 0.002 0.000 1.078 97 T HN 0.213 nan 8.240 nan 0.000 0.459 98 c N 3.955 122.569 118.600 0.024 0.000 2.605 98 c HA 0.497 -15.618 4.570 -34.476 0.000 0.404 98 c C -1.831 172.282 174.090 0.038 0.000 1.284 98 c CA -0.682 55.673 56.329 0.043 0.000 2.199 98 c CB -0.125 42.411 42.510 0.042 0.000 2.647 98 c HN 0.719 nan 8.230 nan 0.000 0.604 99 P HA 0.097 nan 4.420 nan 0.000 0.266 99 P C -2.472 174.831 177.300 0.006 0.000 1.193 99 P CA -0.465 62.667 63.100 0.054 0.000 0.770 99 P CB -0.302 31.487 31.700 0.148 0.000 0.836 100 P HA -0.010 nan 4.420 nan 0.000 0.261 100 P C 0.968 178.231 177.300 -0.062 0.000 1.173 100 P CA 1.586 64.669 63.100 -0.029 0.000 0.760 100 P CB -0.079 31.606 31.700 -0.025 0.000 0.783 101 G N 1.824 110.589 108.800 -0.058 0.000 2.159 101 G HA2 -0.211 -16.936 3.960 -34.476 0.000 0.256 101 G HA3 -0.211 -16.936 3.960 -34.476 0.000 0.256 101 G C 0.162 174.998 174.900 -0.107 0.000 0.977 101 G CA 0.270 45.325 45.100 -0.076 0.000 0.652 101 G HN 0.811 nan 8.290 nan 0.000 0.531 102 S N -0.567 115.073 115.700 -0.100 0.000 2.537 102 S HA 0.793 -15.423 4.470 -34.476 0.000 0.301 102 S C -0.289 174.302 174.600 -0.016 0.000 1.092 102 S CA 0.052 58.199 58.200 -0.088 0.000 1.048 102 S CB 2.469 65.607 63.200 -0.103 0.000 1.053 102 S HN 0.521 nan 8.310 nan 0.000 0.501 103 T N 4.080 118.639 114.554 0.009 0.000 2.794 103 T HA 0.533 -15.802 4.350 -34.476 0.000 0.280 103 T C -2.750 171.986 174.700 0.061 0.000 0.987 103 T CA -1.343 60.774 62.100 0.029 0.000 0.993 103 T CB 1.235 70.122 68.868 0.031 0.000 0.939 103 T HN 0.450 nan 8.240 nan 0.000 0.449 104 P HA 0.120 nan 4.420 nan 0.000 0.267 104 P C -0.220 177.152 177.300 0.121 0.000 1.200 104 P CA -0.391 62.755 63.100 0.077 0.000 0.772 104 P CB 0.313 32.022 31.700 0.014 0.000 0.855 105 S N 3.115 118.933 115.700 0.197 0.000 2.545 105 S HA 0.292 -15.924 4.470 -34.476 0.000 0.275 105 S C -1.521 173.249 174.600 0.283 0.000 1.299 105 S CA -1.045 57.299 58.200 0.240 0.000 1.048 105 S CB 0.568 63.943 63.200 0.291 0.000 0.938 105 S HN 0.367 nan 8.310 nan 0.000 0.496 106 P HA 0.095 nan 4.420 nan 0.000 0.229 106 P C 0.524 177.955 177.300 0.219 0.000 1.160 106 P CA 0.521 63.731 63.100 0.183 0.000 0.777 106 P CB -0.228 31.548 31.700 0.127 0.000 0.814 107 I N -3.081 117.598 120.570 0.182 0.000 3.023 107 I HA 0.732 -15.784 4.170 -34.476 0.000 0.312 107 I C -0.267 175.695 176.117 -0.258 0.000 1.056 107 I CA -1.197 60.114 61.300 0.018 0.000 1.033 107 I CB 2.281 40.381 38.000 0.166 0.000 1.233 107 I HN -0.164 nan 8.210 nan 0.000 0.462 111 G N 2.686 111.625 108.800 0.232 0.000 2.454 111 G HA2 0.712 -16.013 3.960 -34.476 0.000 0.329 111 G HA3 0.712 -16.013 3.960 -34.476 0.000 0.329 111 G C -1.019 173.974 174.900 0.155 0.000 1.177 111 G CA -0.398 44.869 45.100 0.279 0.000 0.951 111 G HN 0.434 nan 8.290 nan 0.000 0.485 112 T N 0.546 115.193 114.554 0.156 0.000 2.788 112 T HA 0.445 -15.890 4.350 -34.476 0.000 0.296 112 T C -0.561 174.257 174.700 0.197 0.000 1.009 112 T CA -0.145 62.044 62.100 0.150 0.000 0.949 112 T CB 0.316 69.249 68.868 0.108 0.000 0.946 112 T HN 0.565 nan 8.240 nan 0.000 0.453 113 c N 2.764 121.528 118.600 0.274 0.000 2.507 113 c HA 0.507 -15.608 4.570 -34.476 0.000 0.319 113 c C 0.132 174.497 174.090 0.459 0.000 1.208 113 c CA -1.031 55.514 56.329 0.359 0.000 1.619 113 c CB 0.496 43.223 42.510 0.362 0.000 2.230 113 c HN 0.959 nan 8.230 nan 0.000 0.492 114 H N 2.513 121.734 119.070 0.253 0.000 2.620 114 H HA 0.273 -15.858 4.556 -34.477 0.000 0.313 114 H C 0.199 175.461 175.328 -0.110 0.000 1.075 114 H CA 0.419 56.516 56.048 0.081 0.000 1.397 114 H CB 0.507 30.279 29.762 0.017 0.000 1.446 114 H HN 0.651 nan 8.280 nan 0.000 0.493 115 N N 6.533 124.687 118.700 -0.910 0.000 2.408 115 N HA 0.066 -15.879 4.740 -34.476 0.000 0.257 115 N C -2.016 172.831 175.510 -1.104 0.000 1.064 115 N CA -1.933 50.231 53.050 -1.476 0.000 0.952 115 N CB 1.383 39.106 38.487 -1.274 0.000 1.093 115 N HN 0.516 nan 8.380 nan 0.000 0.490 116 P HA -0.001 nan 4.420 nan 0.000 0.245 116 P C 0.125 177.097 177.300 -0.546 0.000 1.212 116 P CA 0.943 63.700 63.100 -0.573 0.000 0.774 116 P CB 0.370 31.780 31.700 -0.483 0.000 0.999 117 H N 0.826 119.685 119.070 -0.351 0.000 2.337 117 H HA -0.027 -16.157 4.556 -34.476 0.000 0.311 117 H C 1.597 176.817 175.328 -0.179 0.000 1.054 117 H CA 1.497 57.415 56.048 -0.216 0.000 1.385 117 H CB -0.149 29.490 29.762 -0.205 0.000 1.437 117 H HN 0.180 nan 8.280 nan 0.000 0.553 118 D N -0.610 119.729 120.400 -0.101 0.000 2.349 118 D HA 0.088 -15.957 4.640 -34.476 0.000 0.214 118 D C 1.582 177.815 176.300 -0.111 0.000 1.063 118 D CA 0.633 54.590 54.000 -0.071 0.000 0.847 118 D CB 0.066 40.853 40.800 -0.020 0.000 0.933 118 D HN 0.475 nan 8.370 nan 0.000 0.513 119 G N 0.369 109.028 108.800 -0.234 0.000 2.155 119 G HA2 -0.336 -17.061 3.960 -34.476 0.000 0.257 119 G HA3 -0.336 -17.061 3.960 -34.476 0.000 0.257 119 G C 0.132 174.948 174.900 -0.140 0.000 0.983 119 G CA 0.555 45.546 45.100 -0.182 0.000 0.676 119 G HN 0.500 nan 8.290 nan 0.000 0.528 120 K N 0.214 120.478 120.400 -0.227 0.000 2.095 120 K HA 0.538 -15.828 4.320 -34.476 0.000 0.252 120 K C -0.823 175.635 176.600 -0.237 0.000 0.977 120 K CA -0.899 55.264 56.287 -0.206 0.000 0.900 120 K CB 0.884 33.210 32.500 -0.291 0.000 1.060 120 K HN 0.036 nan 8.250 nan 0.000 0.449 121 D N 0.806 121.087 120.400 -0.200 0.000 2.168 121 D HA 0.284 -15.761 4.640 -34.476 0.000 0.246 121 D C -0.987 175.183 176.300 -0.217 0.000 1.050 121 D CA -0.063 53.913 54.000 -0.041 0.000 0.857 121 D CB 0.786 41.613 40.800 0.046 0.000 1.169 121 D HN 0.253 nan 8.370 nan 0.000 0.453 122 Y N 0.182 120.567 120.300 0.142 0.000 2.499 122 Y HA 0.398 -15.739 4.550 -34.479 0.000 0.347 122 Y C 0.118 176.087 175.900 0.115 0.000 0.987 122 Y CA -1.000 57.191 58.100 0.152 0.000 1.044 122 Y CB 1.460 40.091 38.460 0.286 0.000 1.245 122 Y HN 0.081 nan 8.280 nan 0.000 0.461 123 L N 4.632 125.977 121.223 0.205 0.000 2.319 123 L HA 0.308 -16.038 4.340 -34.476 0.000 0.280 123 L C -0.812 176.079 176.870 0.034 0.000 1.099 123 L CA -0.229 54.667 54.840 0.093 0.000 0.828 123 L CB 0.244 42.331 42.059 0.046 0.000 1.150 123 L HN 0.397 nan 8.230 nan 0.000 0.442 124 I N 2.542 123.064 120.570 -0.080 0.000 2.406 124 I HA 0.220 -16.296 4.170 -34.476 0.000 0.290 124 I C 0.123 175.952 176.117 -0.481 0.000 0.999 124 I CA -0.175 60.936 61.300 -0.314 0.000 1.124 124 I CB 1.717 39.437 38.000 -0.468 0.000 1.289 124 I HN 0.437 nan 8.210 nan 0.000 0.441 125 S N 6.126 121.584 115.700 -0.403 0.000 2.422 125 S HA 0.452 -15.764 4.470 -34.476 0.000 0.308 125 S C -0.715 173.664 174.600 -0.368 0.000 1.097 125 S CA -0.343 57.662 58.200 -0.325 0.000 1.099 125 S CB 0.056 63.207 63.200 -0.082 0.000 0.976 125 S HN 0.335 nan 8.310 nan 0.000 0.471 126 Y N 5.238 125.464 120.300 -0.122 0.000 2.736 126 Y HA 0.237 -15.918 4.550 -34.509 0.000 0.339 126 Y C 1.187 177.036 175.900 -0.086 0.000 1.301 126 Y CA -0.687 57.388 58.100 -0.042 0.000 1.676 126 Y CB -0.107 38.347 38.460 -0.011 0.000 1.725 126 Y HN 0.591 nan 8.280 nan 0.000 0.466 127 H N 1.394 120.517 119.070 0.087 0.000 2.815 127 H HA 0.040 -16.059 4.556 -34.425 0.000 0.350 127 H C -0.320 175.119 175.328 0.185 0.000 1.080 127 H CA 0.176 56.285 56.048 0.101 0.000 1.433 127 H CB 0.924 30.717 29.762 0.050 0.000 1.432 127 H HN 0.502 nan 8.280 nan 0.000 0.592 128 D N 1.278 121.882 120.400 0.341 0.000 2.340 128 D HA 0.192 -15.854 4.640 -34.476 0.000 0.251 128 D C -0.138 176.307 176.300 0.241 0.000 1.080 128 D CA -0.224 53.979 54.000 0.338 0.000 0.971 128 D CB 1.237 42.307 40.800 0.450 0.000 1.137 128 D HN 0.399 nan 8.370 nan 0.000 0.475 129 c N 1.013 119.714 118.600 0.169 0.000 2.355 129 c HA 0.669 -15.446 4.570 -34.476 0.000 0.332 129 c C 0.169 174.325 174.090 0.110 0.000 1.255 129 c CA -0.619 55.786 56.329 0.126 0.000 1.792 129 c CB 0.131 42.715 42.510 0.123 0.000 2.300 129 c HN 0.550 nan 8.230 nan 0.000 0.515 130 c N 0.753 119.411 118.600 0.098 0.000 3.044 130 c HA 0.893 -15.222 4.570 -34.476 0.000 0.315 130 c C 1.063 175.174 174.090 0.034 0.000 1.320 130 c CA 0.442 56.829 56.329 0.097 0.000 1.582 130 c CB 0.965 43.555 42.510 0.133 0.000 2.039 130 c HN 1.273 nan 8.230 nan 0.000 0.466 131 G N 1.293 110.114 108.800 0.035 0.000 2.141 131 G HA2 -0.164 -16.890 3.960 -34.476 0.000 0.242 131 G HA3 -0.164 -16.890 3.960 -34.476 0.000 0.242 131 G C -0.398 174.467 174.900 -0.058 0.000 0.982 131 G CA 0.358 45.457 45.100 -0.002 0.000 0.662 131 G HN 0.740 nan 8.290 nan 0.000 0.527 132 K N 0.260 120.603 120.400 -0.094 0.000 2.482 132 K HA 0.600 -15.765 4.320 -34.476 0.000 0.257 132 K C 0.651 177.241 176.600 -0.017 0.000 0.969 132 K CA -0.263 55.930 56.287 -0.157 0.000 0.842 132 K CB 1.701 33.906 32.500 -0.491 0.000 1.359 132 K HN 0.243 nan 8.250 nan 0.000 0.441 133 T N -1.082 113.479 114.554 0.011 0.000 2.748 133 T HA 0.296 -16.039 4.350 -34.476 0.000 0.304 133 T C 0.539 175.311 174.700 0.120 0.000 1.041 133 T CA -0.866 61.273 62.100 0.066 0.000 1.033 133 T CB 0.644 69.531 68.868 0.031 0.000 0.995 133 T HN 0.604 nan 8.240 nan 0.000 0.536 134 A N 0.203 123.064 122.820 0.068 0.000 2.566 134 A HA 0.158 -16.207 4.320 -34.476 0.000 0.245 134 A C 1.874 179.267 177.584 -0.319 0.000 1.056 134 A CA -0.110 51.906 52.037 -0.036 0.000 0.757 134 A CB -0.930 18.108 19.000 0.063 0.000 0.979 134 A HN 1.161 nan 8.150 nan 0.000 0.508 135 c N 2.593 120.810 118.600 -0.638 0.000 2.413 135 c HA 0.153 -15.963 4.570 -34.476 0.000 0.276 135 c C 2.286 175.903 174.090 -0.789 0.000 1.248 135 c CA 1.812 57.721 56.329 -0.699 0.000 1.742 135 c CB -1.540 40.483 42.510 -0.812 0.000 2.017 135 c HN 2.167 nan 8.230 nan 0.000 0.481 136 G N 0.141 107.971 108.800 -1.617 0.000 2.179 136 G HA2 -0.235 -16.960 3.960 -34.476 0.000 0.260 136 G HA3 -0.235 -16.960 3.960 -34.476 0.000 0.260 136 G C 0.132 174.753 174.900 -0.466 0.000 0.977 136 G CA 0.513 44.985 45.100 -1.046 0.000 0.641 136 G HN 0.709 nan 8.290 nan 0.000 0.533 137 R N -1.446 118.838 120.500 -0.360 0.000 2.664 137 R HA 0.622 -15.724 4.340 -34.476 0.000 0.286 137 R C 0.936 177.293 176.300 0.096 0.000 0.967 137 R CA -0.037 56.018 56.100 -0.076 0.000 0.933 137 R CB 1.238 31.479 30.300 -0.098 0.000 1.146 137 R HN 0.651 nan 8.270 nan 0.000 0.468 138 c N 1.869 120.526 118.600 0.095 0.000 4.056 138 c HA -0.142 -16.257 4.570 -34.476 0.000 0.302 138 c C 0.590 174.770 174.090 0.151 0.000 1.356 138 c CA 0.407 56.792 56.329 0.093 0.000 2.074 138 c CB -2.421 40.114 42.510 0.042 0.000 1.328 138 c HN 0.792 nan 8.230 nan 0.000 0.684 139 Q N -0.200 119.729 119.800 0.216 0.000 2.289 139 Q HA 0.408 -15.938 4.340 -34.476 0.000 0.273 139 Q C 0.032 176.021 176.000 -0.018 0.000 1.029 139 Q CA 0.438 56.294 55.803 0.088 0.000 0.896 139 Q CB 0.458 29.258 28.738 0.103 0.000 1.182 139 Q HN 0.809 nan 8.270 nan 0.000 0.385 140 c N 3.580 122.122 118.600 -0.097 0.000 2.707 140 c HA 0.506 -15.609 4.570 -34.476 0.000 0.313 140 c C -0.020 173.991 174.090 -0.132 0.000 1.209 140 c CA -0.815 55.463 56.329 -0.085 0.000 1.635 140 c CB 1.525 43.989 42.510 -0.078 0.000 2.206 140 c HN 0.973 nan 8.230 nan 0.000 0.485 141 N N 0.627 119.267 118.700 -0.101 0.000 2.673 141 N HA 0.227 -15.719 4.740 -34.476 0.000 0.265 141 N C -0.842 174.615 175.510 -0.089 0.000 1.709 141 N CA 0.063 53.042 53.050 -0.120 0.000 0.792 141 N CB 0.577 38.998 38.487 -0.110 0.000 1.286 141 N HN 0.728 nan 8.380 nan 0.000 0.506 142 T N 0.370 114.870 114.554 -0.091 0.000 2.922 142 T HA 0.351 -15.985 4.350 -34.476 0.000 0.285 142 T C 0.484 175.139 174.700 -0.074 0.000 1.005 142 T CA -0.324 61.744 62.100 -0.054 0.000 1.061 142 T CB 1.570 70.429 68.868 -0.014 0.000 1.007 142 T HN 0.153 nan 8.240 nan 0.000 0.502 143 Q N 0.604 120.383 119.800 -0.036 0.000 2.055 143 Q HA 0.151 -16.195 4.340 -34.476 0.000 0.226 143 Q C -0.248 175.754 176.000 0.003 0.000 0.805 143 Q CA -0.136 55.649 55.803 -0.031 0.000 1.072 143 Q CB 0.666 29.387 28.738 -0.029 0.000 1.219 143 Q HN 0.594 nan 8.270 nan 0.000 0.451 144 T N 2.348 116.916 114.554 0.023 0.000 2.829 144 T HA 0.078 -16.258 4.350 -34.476 0.000 0.293 144 T C 0.850 175.586 174.700 0.060 0.000 0.970 144 T CA 0.216 62.346 62.100 0.049 0.000 1.168 144 T CB 0.304 69.217 68.868 0.075 0.000 0.911 144 T HN 0.215 nan 8.240 nan 0.000 0.535 145 R N 0.320 120.852 120.500 0.053 0.000 3.989 145 R HA -0.132 -16.477 4.340 -34.476 0.000 0.377 145 R C 0.221 176.556 176.300 0.059 0.000 1.158 145 R CA 0.581 56.717 56.100 0.060 0.000 1.035 145 R CB -1.264 29.082 30.300 0.077 0.000 1.557 145 R HN 0.743 nan 8.270 nan 0.000 0.551 146 E N 1.737 121.963 120.200 0.044 0.000 2.338 146 E HA 0.169 -16.166 4.350 -34.476 0.000 0.272 146 E C -0.129 176.493 176.600 0.038 0.000 1.029 146 E CA 0.134 56.559 56.400 0.041 0.000 0.872 146 E CB 0.606 30.313 29.700 0.011 0.000 1.015 146 E HN 0.006 nan 8.360 nan 0.000 0.417 147 R N 3.497 124.021 120.500 0.041 0.000 2.888 147 R HA 0.512 -15.834 4.340 -34.476 0.000 0.266 147 R C -2.308 173.915 176.300 -0.128 0.000 1.020 147 R CA -2.268 53.809 56.100 -0.038 0.000 0.963 147 R CB 0.784 31.059 30.300 -0.042 0.000 1.197 147 R HN 0.406 nan 8.270 nan 0.000 0.481 148 P HA 0.079 nan 4.420 nan 0.000 0.275 148 P C 0.784 177.506 177.300 -0.964 0.000 1.270 148 P CA -0.105 62.536 63.100 -0.765 0.000 0.791 148 P CB 0.348 31.582 31.700 -0.778 0.000 1.089 149 G N -0.531 107.649 108.800 -1.033 0.000 2.559 149 G HA2 -0.222 -16.948 3.960 -34.476 0.000 0.216 149 G HA3 -0.222 -16.948 3.960 -34.476 0.000 0.216 149 G C 0.835 175.687 174.900 -0.080 0.000 1.126 149 G CA 0.462 45.316 45.100 -0.411 0.000 0.778 149 G HN 0.629 nan 8.290 nan 0.000 0.543 150 Y N -0.239 120.029 120.300 -0.053 0.000 2.583 150 Y HA 0.344 -15.783 4.550 -34.462 0.000 0.293 150 Y C 0.725 176.658 175.900 0.056 0.000 1.157 150 Y CA -0.593 57.502 58.100 -0.009 0.000 1.315 150 Y CB -0.129 38.314 38.460 -0.028 0.000 1.021 150 Y HN 0.215 nan 8.280 nan 0.000 0.536 151 E N 0.278 120.478 120.200 -0.001 0.000 3.167 151 E HA 0.113 -16.223 4.350 -34.476 0.000 0.212 151 E C -0.203 176.497 176.600 0.166 0.000 1.143 151 E CA -0.443 56.032 56.400 0.125 0.000 1.002 151 E CB -0.058 29.685 29.700 0.072 0.000 1.315 151 E HN 0.241 nan 8.360 nan 0.000 0.422 152 F N 0.493 120.456 119.950 0.022 0.000 2.134 152 F HA -0.101 -16.079 4.527 -34.175 0.000 0.299 152 F C 1.112 176.910 175.800 -0.003 0.000 1.097 152 F CA 1.186 59.147 58.000 -0.065 0.000 1.264 152 F CB 0.085 38.945 39.000 -0.234 0.000 1.001 152 F HN 0.325 nan 8.300 nan 0.000 0.479 153 F N -0.452 119.603 119.950 0.175 0.000 2.811 153 F HA 0.089 -16.064 4.527 -34.466 0.000 0.301 153 F C 1.461 177.245 175.800 -0.028 0.000 1.151 153 F CA 0.309 58.275 58.000 -0.057 0.000 1.412 153 F CB -0.355 38.574 39.000 -0.117 0.000 1.113 153 F HN -0.113 nan 8.300 nan 0.000 0.579 154 L N -1.164 120.165 121.223 0.176 0.000 2.667 154 L HA 0.128 -16.218 4.340 -34.476 0.000 0.232 154 L C 0.396 177.358 176.870 0.154 0.000 1.138 154 L CA 0.089 55.013 54.840 0.140 0.000 0.921 154 L CB -0.167 41.960 42.059 0.113 0.000 1.180 154 L HN 0.165 nan 8.230 nan 0.000 0.487 155 H N 1.153 120.248 119.070 0.041 0.000 2.459 155 H HA 0.169 -15.962 4.556 -34.479 0.000 0.332 155 H C -0.077 175.252 175.328 0.002 0.000 1.094 155 H CA -0.397 55.632 56.048 -0.031 0.000 1.224 155 H CB 1.470 31.167 29.762 -0.109 0.000 1.449 155 H HN 0.130 nan 8.280 nan 0.000 0.484 156 N N 2.893 121.304 118.700 -0.482 0.000 2.200 156 N HA -0.030 -15.976 4.740 -34.476 0.000 0.224 156 N C -0.760 174.369 175.510 -0.635 0.000 1.179 156 N CA -0.347 52.445 53.050 -0.430 0.000 0.877 156 N CB 0.395 38.738 38.487 -0.241 0.000 1.072 156 N HN 0.452 nan 8.380 nan 0.000 0.519 157 D N 0.614 120.413 120.400 -1.001 0.000 2.358 157 D HA 0.083 -15.962 4.640 -34.476 0.000 0.224 157 D C 0.343 176.304 176.300 -0.567 0.000 1.123 157 D CA 0.093 53.717 54.000 -0.627 0.000 0.833 157 D CB 0.789 41.393 40.800 -0.326 0.000 0.946 157 D HN 0.331 nan 8.370 nan 0.000 0.505 158 V N -1.830 117.627 119.914 -0.762 0.000 2.960 158 V HA 0.512 -16.054 4.120 -34.476 0.000 0.315 158 V C -0.133 175.443 176.094 -0.863 0.000 1.087 158 V CA -1.304 60.565 62.300 -0.718 0.000 0.982 158 V CB 2.166 33.515 31.823 -0.790 0.000 1.039 158 V HN -0.230 nan 8.190 nan 0.000 0.437 159 N N 1.792 120.116 118.700 -0.627 0.000 2.402 159 N HA 0.247 -15.698 4.740 -34.476 0.000 0.252 159 N C 0.040 175.320 175.510 -0.384 0.000 1.118 159 N CA -0.363 52.411 53.050 -0.460 0.000 0.945 159 N CB 0.318 38.667 38.487 -0.230 0.000 1.147 159 N HN 0.890 nan 8.380 nan 0.000 0.495 160 W N 2.132 123.376 121.300 -0.093 0.000 2.961 160 W HA 0.064 4.517 4.660 -0.345 0.000 0.240 160 W C 1.315 177.878 176.519 0.074 0.000 1.305 160 W CA -0.506 56.824 57.345 -0.025 0.000 1.465 160 W CB 0.166 29.602 29.460 -0.041 0.000 1.135 160 W HN 0.555 nan 8.180 nan 0.000 0.688 161 c N 0.978 119.742 118.600 0.274 0.000 2.576 161 c HA -0.068 -16.184 4.570 -34.476 0.000 0.267 161 c C 2.641 176.837 174.090 0.176 0.000 1.364 161 c CA 0.322 56.797 56.329 0.243 0.000 1.723 161 c CB -1.769 40.895 42.510 0.257 0.000 1.778 161 c HN 0.511 nan 8.230 nan 0.000 0.572 162 M N 0.271 119.957 119.600 0.144 0.000 2.346 162 M HA -0.034 -16.240 4.480 -34.476 0.000 0.263 162 M C 1.705 178.082 176.300 0.128 0.000 1.064 162 M CA 2.285 57.645 55.300 0.100 0.000 1.083 162 M CB -0.423 32.213 32.600 0.059 0.000 1.399 162 M HN 0.212 nan 8.290 nan 0.000 0.435 163 A N 0.397 123.320 122.820 0.172 0.000 2.390 163 A HA 0.295 -16.071 4.320 -34.476 0.000 0.232 163 A C 0.370 178.033 177.584 0.131 0.000 1.233 163 A CA -0.529 51.602 52.037 0.155 0.000 0.907 163 A CB -0.282 18.832 19.000 0.191 0.000 0.967 163 A HN 0.555 nan 8.150 nan 0.000 0.512 164 N N 0.194 118.973 118.700 0.132 0.000 2.444 164 N HA 0.001 -15.944 4.740 -34.476 0.000 0.255 164 N C 0.828 176.388 175.510 0.083 0.000 1.255 164 N CA 0.112 53.227 53.050 0.110 0.000 0.933 164 N CB 0.733 39.290 38.487 0.117 0.000 1.143 164 N HN 0.500 nan 8.380 nan 0.000 0.453 165 E N 0.924 121.165 120.200 0.068 0.000 2.097 165 E HA -0.220 -16.555 4.350 -34.476 0.000 0.196 165 E C 0.078 176.707 176.600 0.049 0.000 1.000 165 E CA 1.154 57.585 56.400 0.052 0.000 0.804 165 E CB 0.203 29.927 29.700 0.041 0.000 0.740 165 E HN 0.428 nan 8.360 nan 0.000 0.454 166 N N -0.502 118.229 118.700 0.053 0.000 2.399 166 N HA 0.033 -15.912 4.740 -34.476 0.000 0.284 166 N C -0.314 175.239 175.510 0.072 0.000 1.025 166 N CA 0.082 53.163 53.050 0.052 0.000 0.885 166 N CB 1.724 40.233 38.487 0.037 0.000 1.339 166 N HN 0.032 nan 8.380 nan 0.000 0.487 167 S N 1.036 116.783 115.700 0.078 0.000 2.593 167 S HA 0.026 -16.189 4.470 -34.476 0.000 0.217 167 S C 0.493 175.168 174.600 0.124 0.000 0.966 167 S CA -0.187 58.074 58.200 0.101 0.000 0.914 167 S CB -0.330 62.920 63.200 0.083 0.000 0.776 167 S HN 0.475 nan 8.310 nan 0.000 0.523 168 T N 3.648 118.267 114.554 0.108 0.000 2.902 168 T HA 0.212 -16.123 4.350 -34.476 0.000 0.301 168 T C -0.537 174.278 174.700 0.192 0.000 1.012 168 T CA -0.109 62.070 62.100 0.132 0.000 1.151 168 T CB -0.082 68.838 68.868 0.086 0.000 0.946 168 T HN 0.381 nan 8.240 nan 0.000 0.542 169 F N 3.517 123.526 119.950 0.098 0.000 2.424 169 F HA 0.356 -15.798 4.527 -34.469 0.000 0.356 169 F C 0.882 176.806 175.800 0.207 0.000 1.110 169 F CA -0.690 57.387 58.000 0.129 0.000 1.161 169 F CB 0.776 39.827 39.000 0.084 0.000 1.115 169 F HN 0.721 nan 8.300 nan 0.000 0.507 170 H N 5.037 123.697 119.070 -0.683 0.000 2.368 170 H HA 0.292 -15.839 4.556 -34.479 0.000 0.311 170 H C -0.018 174.857 175.328 -0.756 0.000 1.042 170 H CA 1.233 56.949 56.048 -0.554 0.000 1.377 170 H CB 0.447 30.053 29.762 -0.259 0.000 1.473 170 H HN 0.719 nan 8.280 nan 0.000 0.593 171 c N -1.807 116.259 118.600 -0.890 0.000 3.295 171 c HA 0.700 -15.416 4.570 -34.476 0.000 0.341 171 c C -0.869 173.182 174.090 -0.066 0.000 1.418 171 c CA -0.692 55.349 56.329 -0.479 0.000 1.240 171 c CB 1.353 43.660 42.510 -0.337 0.000 1.562 171 c HN 0.396 nan 8.230 nan 0.000 0.457 172 T N 2.067 116.707 114.554 0.142 0.000 2.807 172 T HA 0.732 -15.604 4.350 -34.476 0.000 0.279 172 T C 0.187 174.984 174.700 0.161 0.000 0.993 172 T CA 0.001 62.245 62.100 0.240 0.000 0.970 172 T CB 1.519 70.526 68.868 0.231 0.000 0.950 172 T HN 1.167 nan 8.240 nan 0.000 0.441 173 T N -0.230 114.447 114.554 0.204 0.000 2.927 173 T HA 0.636 -15.699 4.350 -34.476 0.000 0.281 173 T C -0.104 174.742 174.700 0.242 0.000 0.998 173 T CA -0.830 61.376 62.100 0.177 0.000 1.019 173 T CB 1.150 70.103 68.868 0.141 0.000 1.061 173 T HN 0.305 nan 8.240 nan 0.000 0.518 174 S N 1.217 117.025 115.700 0.179 0.000 2.259 174 S HA 0.411 -15.804 4.470 -34.476 0.000 0.181 174 S C -0.470 174.090 174.600 -0.067 0.000 1.589 174 S CA -0.719 57.527 58.200 0.077 0.000 1.234 174 S CB 0.430 63.848 63.200 0.363 0.000 1.119 174 S HN 0.680 nan 8.310 nan 0.000 0.458 175 V N 3.636 123.484 119.914 -0.109 0.000 2.432 175 V HA 0.280 -16.285 4.120 -34.476 0.000 0.271 175 V C 0.179 176.206 176.094 -0.112 0.000 1.046 175 V CA -0.725 61.536 62.300 -0.065 0.000 0.945 175 V CB 0.928 32.760 31.823 0.015 0.000 0.992 175 V HN 0.678 nan 8.190 nan 0.000 0.471 176 L N 6.499 127.667 121.223 -0.092 0.000 2.433 176 L HA 0.211 -16.135 4.340 -34.476 0.000 0.275 176 L C 0.819 177.685 176.870 -0.008 0.000 1.128 176 L CA 0.882 55.682 54.840 -0.066 0.000 0.875 176 L CB 1.161 43.183 42.059 -0.062 0.000 1.171 176 L HN 0.475 nan 8.230 nan 0.000 0.463 177 V N 4.667 124.590 119.914 0.016 0.000 2.374 177 V HA 0.535 -16.030 4.120 -34.476 0.000 0.241 177 V C 1.161 177.302 176.094 0.078 0.000 1.034 177 V CA 1.083 63.403 62.300 0.032 0.000 1.037 177 V CB -0.444 31.388 31.823 0.014 0.000 0.682 177 V HN 1.034 nan 8.190 nan 0.000 0.463 178 G N -1.318 107.571 108.800 0.147 0.000 2.333 178 G HA2 0.257 -16.468 3.960 -34.476 0.000 0.288 178 G HA3 0.257 -16.468 3.960 -34.476 0.000 0.288 178 G C -1.557 173.472 174.900 0.216 0.000 1.286 178 G CA -0.919 44.304 45.100 0.205 0.000 0.865 178 G HN 0.108 nan 8.290 nan 0.000 0.506 179 L N 1.122 122.381 121.223 0.061 0.000 2.453 179 L HA 0.490 -15.856 4.340 -34.476 0.000 0.272 179 L C 1.393 178.194 176.870 -0.114 0.000 1.182 179 L CA 0.027 54.743 54.840 -0.206 0.000 0.858 179 L CB 0.887 42.808 42.059 -0.229 0.000 1.120 179 L HN 0.909 nan 8.230 nan 0.000 0.474 180 A N 0.000 122.733 122.820 -0.145 0.000 2.254 180 A HA 0.000 -16.366 4.320 -34.476 0.000 0.244 180 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 180 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486