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 2ojy_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 0.000 176.474 176.600 -0.209 0.000 1.382 71 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 71 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 72 V N 0.649 120.303 119.914 -0.433 0.000 2.913 72 V HA 0.078 -17.078 4.120 -35.460 0.000 0.260 72 V C 1.009 177.045 176.094 -0.097 0.000 1.098 72 V CA 1.790 63.693 62.300 -0.661 0.000 1.121 72 V CB -0.436 31.023 31.823 -0.608 0.000 0.714 72 V HN 0.183 nan 8.190 nan 0.000 0.487 73 N N 1.050 119.724 118.700 -0.043 0.000 2.322 73 N HA 0.162 -16.375 4.740 -35.460 0.000 0.194 73 N C 0.528 176.076 175.510 0.065 0.000 1.126 73 N CA 0.764 53.828 53.050 0.023 0.000 0.845 73 N CB 0.434 38.918 38.487 -0.004 0.000 0.976 73 N HN 0.630 nan 8.380 nan 0.000 0.475 74 S N -0.748 115.018 115.700 0.110 0.000 2.475 74 S HA 0.204 -16.602 4.470 -35.460 0.000 0.298 74 S C 1.371 176.109 174.600 0.230 0.000 1.119 74 S CA -0.678 57.603 58.200 0.135 0.000 1.085 74 S CB 0.791 64.064 63.200 0.123 0.000 1.028 74 S HN 0.280 nan 8.310 nan 0.000 0.489 75 c N 2.707 121.405 118.600 0.163 0.000 2.419 75 c HA 0.002 -16.704 4.570 -35.460 0.000 0.283 75 c C 1.747 175.955 174.090 0.197 0.000 1.373 75 c CA 0.334 56.763 56.329 0.166 0.000 1.781 75 c CB -1.174 41.386 42.510 0.083 0.000 1.886 75 c HN 0.826 nan 8.230 nan 0.000 0.520 76 D N -1.015 119.491 120.400 0.178 0.000 2.355 76 D HA 0.008 -16.628 4.640 -35.460 0.000 0.218 76 D C 0.555 176.973 176.300 0.198 0.000 1.004 76 D CA 0.052 54.148 54.000 0.160 0.000 0.880 76 D CB -0.359 40.517 40.800 0.127 0.000 0.911 76 D HN 0.644 nan 8.370 nan 0.000 0.528 77 Y N 2.054 122.400 120.300 0.077 0.000 2.811 77 Y HA -0.180 -16.908 4.550 -35.463 0.000 0.334 77 Y C 1.805 177.646 175.900 -0.097 0.000 1.247 77 Y CA -0.572 57.507 58.100 -0.036 0.000 1.526 77 Y CB 0.581 38.913 38.460 -0.212 0.000 1.284 77 Y HN 0.111 nan 8.280 nan 0.000 0.586 78 W N 5.839 126.746 121.300 -0.655 0.000 2.374 78 W HA -0.139 -16.752 4.660 -35.455 0.000 0.288 78 W C 0.867 177.146 176.519 -0.399 0.000 1.218 78 W CA 1.161 58.246 57.345 -0.434 0.000 1.245 78 W CB -0.452 28.763 29.460 -0.409 0.000 1.126 78 W HN 0.611 nan 8.180 nan 0.000 0.545 79 R N -0.090 119.431 120.500 -1.633 0.000 2.235 79 R HA -0.087 -17.023 4.340 -35.460 0.000 0.213 79 R C 1.031 177.144 176.300 -0.312 0.000 1.059 79 R CA 0.865 56.205 56.100 -1.267 0.000 0.997 79 R CB -0.452 29.063 30.300 -1.308 0.000 0.884 79 R HN 0.229 nan 8.270 nan 0.000 0.462 80 H N -0.454 118.557 119.070 -0.099 0.000 2.610 80 H HA 0.039 -16.682 4.556 -35.461 0.000 0.302 80 H C 1.738 177.109 175.328 0.072 0.000 1.063 80 H CA -0.595 55.519 56.048 0.109 0.000 1.159 80 H CB -0.475 29.355 29.762 0.113 0.000 1.427 80 H HN 0.332 nan 8.280 nan 0.000 0.553 81 c N -0.912 117.806 118.600 0.197 0.000 2.456 81 c HA 0.391 -16.315 4.570 -35.460 0.000 0.279 81 c C 1.823 175.918 174.090 0.008 0.000 1.427 81 c CA 0.387 56.786 56.329 0.118 0.000 1.778 81 c CB -0.807 41.794 42.510 0.151 0.000 1.842 81 c HN 0.474 nan 8.230 nan 0.000 0.531 82 A N 0.238 122.963 122.820 -0.158 0.000 2.643 82 A HA 0.593 -16.363 4.320 -35.460 0.000 0.295 82 A C 0.016 177.128 177.584 -0.785 0.000 1.065 82 A CA -0.072 51.706 52.037 -0.430 0.000 0.986 82 A CB -0.133 18.660 19.000 -0.346 0.000 1.212 82 A HN 0.324 nan 8.150 nan 0.000 0.516 83 V N 1.543 121.134 119.914 -0.537 0.000 2.508 83 V HA 0.233 -16.923 4.120 -35.460 0.000 0.281 83 V C -0.365 175.559 176.094 -0.283 0.000 1.041 83 V CA 0.051 62.107 62.300 -0.407 0.000 1.016 83 V CB 1.202 32.916 31.823 -0.182 0.000 0.984 83 V HN 0.531 nan 8.190 nan 0.000 0.478 84 D N 3.824 124.051 120.400 -0.290 0.000 2.446 84 D HA 0.644 -15.992 4.640 -35.460 0.000 0.251 84 D C 0.086 176.200 176.300 -0.310 0.000 1.137 84 D CA 0.626 54.460 54.000 -0.276 0.000 0.890 84 D CB 0.929 41.554 40.800 -0.293 0.000 1.071 84 D HN 0.807 nan 8.370 nan 0.000 0.528 85 G N 1.474 110.088 108.800 -0.311 0.000 2.351 85 G HA2 0.199 -17.117 3.960 -35.460 0.000 0.279 85 G HA3 0.199 -17.117 3.960 -35.460 0.000 0.279 85 G C -1.539 173.151 174.900 -0.351 0.000 1.297 85 G CA -0.978 43.917 45.100 -0.342 0.000 0.886 85 G HN 0.200 nan 8.290 nan 0.000 0.493 86 F N 0.821 120.872 119.950 0.169 0.000 2.436 86 F HA 0.594 -16.152 4.527 -35.454 0.000 0.340 86 F C 0.887 176.656 175.800 -0.050 0.000 1.113 86 F CA -0.875 57.127 58.000 0.004 0.000 1.022 86 F CB 1.725 40.676 39.000 -0.081 0.000 1.128 86 F HN 0.181 nan 8.300 nan 0.000 0.466 87 L N 3.142 124.409 121.223 0.073 0.000 2.477 87 L HA 0.010 -16.926 4.340 -35.460 0.000 0.272 87 L C 0.818 177.677 176.870 -0.018 0.000 1.157 87 L CA -0.433 54.380 54.840 -0.044 0.000 0.889 87 L CB 0.401 42.384 42.059 -0.126 0.000 1.158 87 L HN 0.933 nan 8.230 nan 0.000 0.473 88 c N 0.494 119.087 118.600 -0.012 0.000 2.410 88 c HA -0.155 -16.861 4.570 -35.460 0.000 0.281 88 c C 2.807 176.889 174.090 -0.014 0.000 1.318 88 c CA 1.150 57.469 56.329 -0.017 0.000 1.776 88 c CB -1.017 41.505 42.510 0.020 0.000 1.942 88 c HN 1.039 nan 8.230 nan 0.000 0.508 89 S N -0.930 114.766 115.700 -0.007 0.000 2.474 89 S HA -0.122 -16.928 4.470 -35.460 0.000 0.235 89 S C 1.259 175.849 174.600 -0.018 0.000 0.997 89 S CA 1.474 59.671 58.200 -0.007 0.000 0.949 89 S CB -0.754 62.448 63.200 0.003 0.000 0.766 89 S HN 0.706 nan 8.310 nan 0.000 0.517 90 c N 0.396 118.982 118.600 -0.024 0.000 2.697 90 c HA 0.383 -16.323 4.570 -35.460 0.000 0.267 90 c C 1.626 175.686 174.090 -0.049 0.000 1.278 90 c CA -0.635 55.676 56.329 -0.030 0.000 1.708 90 c CB -1.665 40.830 42.510 -0.024 0.000 1.860 90 c HN 0.690 nan 8.230 nan 0.000 0.589 91 c N 0.686 119.254 118.600 -0.053 0.000 2.881 91 c HA 0.492 -16.214 4.570 -35.460 0.000 0.290 91 c C 1.859 175.948 174.090 -0.002 0.000 1.362 91 c CA 0.423 56.713 56.329 -0.066 0.000 1.757 91 c CB -1.491 40.922 42.510 -0.162 0.000 2.265 91 c HN 0.775 nan 8.230 nan 0.000 0.600 92 G N 0.680 109.477 108.800 -0.005 0.000 2.157 92 G HA2 -0.042 -17.358 3.960 -35.460 0.000 0.239 92 G HA3 -0.042 -17.358 3.960 -35.460 0.000 0.239 92 G C 0.311 175.217 174.900 0.010 0.000 0.982 92 G CA 0.137 45.239 45.100 0.005 0.000 0.650 92 G HN 0.796 nan 8.290 nan 0.000 0.527 93 G N -1.261 107.546 108.800 0.011 0.000 2.971 93 G HA2 0.955 -16.361 3.960 -35.460 0.000 0.235 93 G HA3 0.955 -16.361 3.960 -35.460 0.000 0.235 93 G C 0.105 175.008 174.900 0.005 0.000 1.351 93 G CA 0.803 45.911 45.100 0.013 0.000 1.039 93 G HN 1.435 nan 8.290 nan 0.000 0.563 94 T N -4.973 109.586 114.554 0.008 0.000 2.742 94 T HA 0.440 -16.486 4.350 -35.460 0.000 0.282 94 T C 1.203 175.916 174.700 0.021 0.000 1.025 94 T CA 0.467 62.570 62.100 0.006 0.000 1.020 94 T CB 1.073 69.940 68.868 -0.002 0.000 1.317 94 T HN 0.236 nan 8.240 nan 0.000 0.538 95 T N 1.279 115.850 114.554 0.029 0.000 2.849 95 T HA -0.015 -16.941 4.350 -35.460 0.000 0.270 95 T C 1.532 176.257 174.700 0.042 0.000 1.066 95 T CA 2.039 64.176 62.100 0.063 0.000 1.130 95 T CB -0.635 68.278 68.868 0.074 0.000 0.864 95 T HN 0.969 nan 8.240 nan 0.000 0.481 96 T N -0.363 114.201 114.554 0.017 0.000 3.231 96 T HA 0.301 -16.625 4.350 -35.460 0.000 0.292 96 T C 0.194 174.890 174.700 -0.007 0.000 1.001 96 T CA -0.441 61.659 62.100 0.000 0.000 0.920 96 T CB 0.161 69.023 68.868 -0.010 0.000 1.140 96 T HN 0.365 nan 8.240 nan 0.000 0.525 97 T N -0.683 113.873 114.554 0.004 0.000 2.916 97 T HA 0.588 -16.338 4.350 -35.460 0.000 0.298 97 T C -0.126 174.583 174.700 0.016 0.000 1.031 97 T CA -0.669 61.432 62.100 0.002 0.000 0.993 97 T CB 0.805 69.671 68.868 -0.002 0.000 1.045 97 T HN 0.230 nan 8.240 nan 0.000 0.454 98 c N 4.332 122.943 118.600 0.019 0.000 2.652 98 c HA 0.437 -16.269 4.570 -35.460 0.000 0.412 98 c C -1.745 172.366 174.090 0.035 0.000 1.294 98 c CA -0.589 55.764 56.329 0.039 0.000 2.127 98 c CB -0.282 42.251 42.510 0.038 0.000 2.691 98 c HN 0.716 nan 8.230 nan 0.000 0.615 99 P HA 0.099 nan 4.420 nan 0.000 0.267 99 P C -2.483 174.820 177.300 0.005 0.000 1.201 99 P CA -0.500 62.630 63.100 0.050 0.000 0.775 99 P CB -0.296 31.484 31.700 0.133 0.000 0.854 100 P HA 0.009 nan 4.420 nan 0.000 0.262 100 P C 0.956 178.220 177.300 -0.060 0.000 1.182 100 P CA 1.582 64.665 63.100 -0.028 0.000 0.761 100 P CB -0.066 31.619 31.700 -0.025 0.000 0.795 101 G N 1.848 110.614 108.800 -0.057 0.000 2.179 101 G HA2 -0.216 -17.532 3.960 -35.460 0.000 0.260 101 G HA3 -0.216 -17.532 3.960 -35.460 0.000 0.260 101 G C 0.214 175.050 174.900 -0.106 0.000 0.977 101 G CA 0.292 45.346 45.100 -0.076 0.000 0.641 101 G HN 0.798 nan 8.290 nan 0.000 0.533 102 S N -0.686 114.952 115.700 -0.103 0.000 2.578 102 S HA 0.811 -15.995 4.470 -35.460 0.000 0.301 102 S C -0.348 174.242 174.600 -0.017 0.000 1.091 102 S CA 0.071 58.217 58.200 -0.090 0.000 1.032 102 S CB 2.526 65.655 63.200 -0.119 0.000 1.064 102 S HN 0.529 nan 8.310 nan 0.000 0.508 103 T N 3.717 118.277 114.554 0.010 0.000 2.797 103 T HA 0.561 -16.365 4.350 -35.460 0.000 0.279 103 T C -2.813 171.924 174.700 0.062 0.000 0.991 103 T CA -1.344 60.773 62.100 0.029 0.000 0.979 103 T CB 1.391 70.279 68.868 0.033 0.000 0.943 103 T HN 0.460 nan 8.240 nan 0.000 0.444 104 P HA 0.152 nan 4.420 nan 0.000 0.269 104 P C -0.260 177.111 177.300 0.119 0.000 1.209 104 P CA -0.459 62.682 63.100 0.068 0.000 0.776 104 P CB 0.321 32.018 31.700 -0.005 0.000 0.876 105 S N 2.846 118.668 115.700 0.203 0.000 2.545 105 S HA 0.300 -16.506 4.470 -35.460 0.000 0.275 105 S C -1.615 173.169 174.600 0.307 0.000 1.299 105 S CA -1.073 57.282 58.200 0.259 0.000 1.048 105 S CB 0.514 63.907 63.200 0.321 0.000 0.938 105 S HN 0.354 nan 8.310 nan 0.000 0.496 106 P HA 0.140 nan 4.420 nan 0.000 0.237 106 P C 0.373 177.834 177.300 0.268 0.000 1.178 106 P CA 0.364 63.597 63.100 0.222 0.000 0.766 106 P CB -0.307 31.487 31.700 0.157 0.000 0.876 107 I N -3.352 117.376 120.570 0.263 0.000 3.067 107 I HA 0.766 -16.340 4.170 -35.460 0.000 0.312 107 I C -0.335 175.715 176.117 -0.111 0.000 1.073 107 I CA -1.224 60.166 61.300 0.151 0.000 1.016 107 I CB 2.378 40.597 38.000 0.365 0.000 1.227 107 I HN -0.191 nan 8.210 nan 0.000 0.456 111 G N 2.035 110.994 108.800 0.266 0.000 2.569 111 G HA2 0.719 -16.597 3.960 -35.460 0.000 0.300 111 G HA3 0.719 -16.597 3.960 -35.460 0.000 0.300 111 G C -0.816 174.188 174.900 0.173 0.000 1.269 111 G CA -0.436 44.837 45.100 0.288 0.000 0.959 111 G HN 1.013 nan 8.290 nan 0.000 0.478 112 T N 0.168 114.817 114.554 0.159 0.000 2.770 112 T HA 0.495 -16.431 4.350 -35.460 0.000 0.283 112 T C -0.650 174.170 174.700 0.200 0.000 0.988 112 T CA -0.100 62.092 62.100 0.154 0.000 0.957 112 T CB 0.518 69.451 68.868 0.108 0.000 0.930 112 T HN 0.592 nan 8.240 nan 0.000 0.443 113 c N 2.762 121.527 118.600 0.275 0.000 2.507 113 c HA 0.507 -16.199 4.570 -35.460 0.000 0.319 113 c C 0.059 174.401 174.090 0.419 0.000 1.208 113 c CA -1.015 55.524 56.329 0.350 0.000 1.619 113 c CB 0.567 43.303 42.510 0.377 0.000 2.230 113 c HN 0.986 nan 8.230 nan 0.000 0.492 114 H N 2.394 121.596 119.070 0.220 0.000 2.620 114 H HA 0.279 -16.442 4.556 -35.462 0.000 0.313 114 H C 0.175 175.422 175.328 -0.136 0.000 1.075 114 H CA 0.488 56.570 56.048 0.057 0.000 1.397 114 H CB 0.532 30.295 29.762 0.002 0.000 1.446 114 H HN 0.645 nan 8.280 nan 0.000 0.493 115 N N 6.334 124.444 118.700 -0.984 0.000 2.408 115 N HA 0.087 -16.449 4.740 -35.460 0.000 0.257 115 N C -2.033 172.821 175.510 -1.095 0.000 1.064 115 N CA -2.077 50.085 53.050 -1.480 0.000 0.952 115 N CB 1.421 39.124 38.487 -1.306 0.000 1.093 115 N HN 0.517 nan 8.380 nan 0.000 0.490 116 P HA -0.023 nan 4.420 nan 0.000 0.241 116 P C 0.428 177.420 177.300 -0.513 0.000 1.191 116 P CA 0.864 63.643 63.100 -0.535 0.000 0.771 116 P CB 0.395 31.812 31.700 -0.472 0.000 0.929 117 H N 1.074 119.947 119.070 -0.328 0.000 2.337 117 H HA -0.006 -16.726 4.556 -35.461 0.000 0.311 117 H C 1.346 176.571 175.328 -0.172 0.000 1.054 117 H CA 1.674 57.599 56.048 -0.204 0.000 1.385 117 H CB -0.636 29.008 29.762 -0.197 0.000 1.437 117 H HN 0.278 nan 8.280 nan 0.000 0.553 118 D N -0.587 119.758 120.400 -0.092 0.000 2.349 118 D HA 0.085 -16.551 4.640 -35.460 0.000 0.214 118 D C 1.546 177.776 176.300 -0.117 0.000 1.063 118 D CA 0.673 54.631 54.000 -0.071 0.000 0.847 118 D CB -0.093 40.695 40.800 -0.021 0.000 0.933 118 D HN 0.445 nan 8.370 nan 0.000 0.513 119 G N 0.309 108.966 108.800 -0.238 0.000 2.166 119 G HA2 -0.346 -17.662 3.960 -35.460 0.000 0.260 119 G HA3 -0.346 -17.662 3.960 -35.460 0.000 0.260 119 G C 0.165 174.951 174.900 -0.190 0.000 0.986 119 G CA 0.578 45.554 45.100 -0.205 0.000 0.683 119 G HN 0.491 nan 8.290 nan 0.000 0.527 120 K N 0.024 120.266 120.400 -0.263 0.000 2.106 120 K HA 0.534 -16.422 4.320 -35.460 0.000 0.246 120 K C -0.832 175.597 176.600 -0.286 0.000 0.987 120 K CA -0.865 55.276 56.287 -0.243 0.000 0.904 120 K CB 0.768 33.082 32.500 -0.309 0.000 1.071 120 K HN 0.039 nan 8.250 nan 0.000 0.453 121 D N 0.521 120.779 120.400 -0.236 0.000 2.163 121 D HA 0.312 -16.324 4.640 -35.460 0.000 0.248 121 D C -1.156 175.017 176.300 -0.212 0.000 1.035 121 D CA -0.099 53.861 54.000 -0.066 0.000 0.872 121 D CB 0.781 41.601 40.800 0.032 0.000 1.183 121 D HN 0.235 nan 8.370 nan 0.000 0.445 122 Y N 0.338 120.704 120.300 0.110 0.000 2.462 122 Y HA 0.396 -16.332 4.550 -35.464 0.000 0.346 122 Y C 0.005 175.974 175.900 0.114 0.000 0.976 122 Y CA -0.970 57.211 58.100 0.135 0.000 1.044 122 Y CB 1.420 40.038 38.460 0.264 0.000 1.230 122 Y HN 0.097 nan 8.280 nan 0.000 0.455 123 L N 4.833 126.174 121.223 0.197 0.000 2.360 123 L HA 0.302 -16.634 4.340 -35.460 0.000 0.276 123 L C -0.706 176.192 176.870 0.047 0.000 1.121 123 L CA -0.190 54.709 54.840 0.099 0.000 0.845 123 L CB 0.254 42.342 42.059 0.049 0.000 1.143 123 L HN 0.422 nan 8.230 nan 0.000 0.452 124 I N 2.334 122.870 120.570 -0.057 0.000 2.474 124 I HA 0.243 -16.863 4.170 -35.460 0.000 0.294 124 I C 0.081 175.946 176.117 -0.420 0.000 1.005 124 I CA -0.256 60.871 61.300 -0.289 0.000 1.113 124 I CB 1.841 39.553 38.000 -0.481 0.000 1.289 124 I HN 0.439 nan 8.210 nan 0.000 0.436 125 S N 5.615 121.073 115.700 -0.403 0.000 2.438 125 S HA 0.444 -16.362 4.470 -35.460 0.000 0.316 125 S C -0.732 173.611 174.600 -0.429 0.000 1.084 125 S CA -0.364 57.626 58.200 -0.351 0.000 1.107 125 S CB 0.095 63.206 63.200 -0.147 0.000 0.981 125 S HN 0.345 nan 8.310 nan 0.000 0.466 126 Y N 5.288 125.478 120.300 -0.184 0.000 2.735 126 Y HA 0.218 -16.529 4.550 -35.494 0.000 0.354 126 Y C 1.262 177.083 175.900 -0.132 0.000 1.288 126 Y CA -0.568 57.465 58.100 -0.110 0.000 1.836 126 Y CB -0.240 38.154 38.460 -0.110 0.000 1.920 126 Y HN 0.600 nan 8.280 nan 0.000 0.438 127 H N 0.971 120.066 119.070 0.041 0.000 2.815 127 H HA 0.029 -16.663 4.556 -35.413 0.000 0.350 127 H C -0.277 175.148 175.328 0.163 0.000 1.080 127 H CA 0.253 56.347 56.048 0.078 0.000 1.433 127 H CB 0.892 30.681 29.762 0.046 0.000 1.432 127 H HN 0.457 nan 8.280 nan 0.000 0.592 128 D N 1.096 121.701 120.400 0.342 0.000 2.332 128 D HA 0.199 -16.437 4.640 -35.460 0.000 0.252 128 D C -0.179 176.284 176.300 0.271 0.000 1.050 128 D CA -0.243 53.975 54.000 0.364 0.000 0.970 128 D CB 1.279 42.365 40.800 0.477 0.000 1.141 128 D HN 0.393 nan 8.370 nan 0.000 0.485 129 c N 1.092 119.819 118.600 0.211 0.000 2.355 129 c HA 0.670 -16.036 4.570 -35.460 0.000 0.332 129 c C 0.200 174.373 174.090 0.139 0.000 1.255 129 c CA -0.629 55.789 56.329 0.149 0.000 1.792 129 c CB 0.012 42.603 42.510 0.134 0.000 2.300 129 c HN 0.549 nan 8.230 nan 0.000 0.515 130 c N 0.744 119.412 118.600 0.113 0.000 3.044 130 c HA 0.893 -15.813 4.570 -35.460 0.000 0.315 130 c C 1.084 175.197 174.090 0.037 0.000 1.320 130 c CA 0.405 56.800 56.329 0.111 0.000 1.582 130 c CB 0.909 43.507 42.510 0.146 0.000 2.039 130 c HN 1.276 nan 8.230 nan 0.000 0.466 131 G N 1.235 110.057 108.800 0.036 0.000 2.143 131 G HA2 -0.171 -17.487 3.960 -35.460 0.000 0.249 131 G HA3 -0.171 -17.487 3.960 -35.460 0.000 0.249 131 G C -0.382 174.479 174.900 -0.065 0.000 0.981 131 G CA 0.399 45.496 45.100 -0.005 0.000 0.665 131 G HN 0.743 nan 8.290 nan 0.000 0.528 132 K N 0.255 120.590 120.400 -0.107 0.000 2.477 132 K HA 0.582 -16.374 4.320 -35.460 0.000 0.255 132 K C 0.682 177.262 176.600 -0.034 0.000 0.952 132 K CA -0.240 55.940 56.287 -0.178 0.000 0.826 132 K CB 1.719 33.905 32.500 -0.524 0.000 1.331 132 K HN 0.249 nan 8.250 nan 0.000 0.437 133 T N -1.049 113.507 114.554 0.004 0.000 2.748 133 T HA 0.284 -16.642 4.350 -35.460 0.000 0.304 133 T C 0.550 175.325 174.700 0.125 0.000 1.041 133 T CA -0.850 61.287 62.100 0.063 0.000 1.033 133 T CB 0.626 69.512 68.868 0.030 0.000 0.995 133 T HN 0.599 nan 8.240 nan 0.000 0.536 134 A N 0.132 122.991 122.820 0.064 0.000 2.566 134 A HA 0.182 -16.774 4.320 -35.460 0.000 0.245 134 A C 1.863 179.268 177.584 -0.298 0.000 1.056 134 A CA -0.145 51.871 52.037 -0.036 0.000 0.757 134 A CB -0.855 18.205 19.000 0.100 0.000 0.979 134 A HN 1.162 nan 8.150 nan 0.000 0.508 135 c N 2.573 120.798 118.600 -0.625 0.000 2.413 135 c HA 0.175 -16.531 4.570 -35.460 0.000 0.276 135 c C 2.217 175.827 174.090 -0.800 0.000 1.248 135 c CA 1.709 57.615 56.329 -0.706 0.000 1.742 135 c CB -1.586 40.424 42.510 -0.834 0.000 2.017 135 c HN 2.174 nan 8.230 nan 0.000 0.481 136 G N 0.338 108.163 108.800 -1.624 0.000 2.179 136 G HA2 -0.237 -17.553 3.960 -35.460 0.000 0.260 136 G HA3 -0.237 -17.553 3.960 -35.460 0.000 0.260 136 G C 0.076 174.651 174.900 -0.541 0.000 0.977 136 G CA 0.549 44.983 45.100 -1.111 0.000 0.641 136 G HN 0.721 nan 8.290 nan 0.000 0.533 137 R N -1.656 118.577 120.500 -0.445 0.000 2.711 137 R HA 0.636 -16.300 4.340 -35.460 0.000 0.284 137 R C 0.844 177.193 176.300 0.082 0.000 0.968 137 R CA -0.103 55.932 56.100 -0.108 0.000 0.924 137 R CB 1.337 31.566 30.300 -0.119 0.000 1.162 137 R HN 0.642 nan 8.270 nan 0.000 0.465 138 c N 1.896 120.551 118.600 0.093 0.000 4.067 138 c HA -0.135 -16.841 4.570 -35.460 0.000 0.305 138 c C 0.484 174.675 174.090 0.169 0.000 1.305 138 c CA 0.398 56.786 56.329 0.098 0.000 2.111 138 c CB -2.295 40.243 42.510 0.048 0.000 1.339 138 c HN 0.792 nan 8.230 nan 0.000 0.668 139 Q N 0.005 119.936 119.800 0.219 0.000 2.286 139 Q HA 0.437 -16.499 4.340 -35.460 0.000 0.267 139 Q C 0.046 176.047 176.000 0.002 0.000 1.028 139 Q CA 0.295 56.169 55.803 0.120 0.000 0.901 139 Q CB 0.456 29.270 28.738 0.127 0.000 1.183 139 Q HN 0.812 nan 8.270 nan 0.000 0.392 140 c N 3.536 122.092 118.600 -0.073 0.000 2.614 140 c HA 0.526 -16.180 4.570 -35.460 0.000 0.320 140 c C 0.044 174.063 174.090 -0.119 0.000 1.200 140 c CA -0.860 55.426 56.329 -0.070 0.000 1.700 140 c CB 1.420 43.895 42.510 -0.057 0.000 2.275 140 c HN 0.937 nan 8.230 nan 0.000 0.492 141 N N 0.655 119.300 118.700 -0.092 0.000 2.711 141 N HA 0.242 -16.294 4.740 -35.460 0.000 0.263 141 N C -0.907 174.549 175.510 -0.089 0.000 1.667 141 N CA 0.073 53.055 53.050 -0.114 0.000 0.785 141 N CB 0.588 39.014 38.487 -0.103 0.000 1.231 141 N HN 0.740 nan 8.380 nan 0.000 0.503 142 T N 0.468 114.965 114.554 -0.095 0.000 2.907 142 T HA 0.356 -16.570 4.350 -35.460 0.000 0.284 142 T C 0.499 175.142 174.700 -0.095 0.000 1.004 142 T CA -0.370 61.692 62.100 -0.065 0.000 1.063 142 T CB 1.655 70.509 68.868 -0.024 0.000 0.992 142 T HN 0.152 nan 8.240 nan 0.000 0.483 143 Q N 0.739 120.504 119.800 -0.058 0.000 2.084 143 Q HA 0.156 -16.780 4.340 -35.460 0.000 0.230 143 Q C -0.193 175.791 176.000 -0.026 0.000 0.806 143 Q CA -0.121 55.646 55.803 -0.059 0.000 1.083 143 Q CB 0.695 29.404 28.738 -0.048 0.000 1.208 143 Q HN 0.610 nan 8.270 nan 0.000 0.462 144 T N 1.490 116.040 114.554 -0.007 0.000 2.829 144 T HA 0.119 -16.807 4.350 -35.460 0.000 0.293 144 T C 0.766 175.485 174.700 0.031 0.000 0.970 144 T CA 0.231 62.345 62.100 0.024 0.000 1.168 144 T CB 0.312 69.212 68.868 0.054 0.000 0.911 144 T HN 0.357 nan 8.240 nan 0.000 0.535 145 R N -0.002 120.517 120.500 0.032 0.000 3.994 145 R HA -0.150 -17.086 4.340 -35.460 0.000 0.403 145 R C 0.410 176.729 176.300 0.031 0.000 1.126 145 R CA 0.979 57.103 56.100 0.039 0.000 1.143 145 R CB -0.859 29.476 30.300 0.059 0.000 1.695 145 R HN 0.658 nan 8.270 nan 0.000 0.555 146 E N 1.601 121.807 120.200 0.011 0.000 2.392 146 E HA 0.085 -16.841 4.350 -35.460 0.000 0.264 146 E C -0.267 176.340 176.600 0.012 0.000 1.024 146 E CA 0.426 56.828 56.400 0.002 0.000 0.903 146 E CB 0.570 30.250 29.700 -0.034 0.000 0.963 146 E HN 0.047 nan 8.360 nan 0.000 0.432 147 R N 3.252 123.761 120.500 0.016 0.000 2.867 147 R HA 0.499 -16.437 4.340 -35.460 0.000 0.268 147 R C -2.323 173.888 176.300 -0.149 0.000 1.014 147 R CA -2.208 53.860 56.100 -0.055 0.000 0.946 147 R CB 0.846 31.115 30.300 -0.051 0.000 1.208 147 R HN 0.406 nan 8.270 nan 0.000 0.477 148 P HA 0.096 nan 4.420 nan 0.000 0.282 148 P C 0.750 177.484 177.300 -0.943 0.000 1.286 148 P CA -0.128 62.509 63.100 -0.771 0.000 0.777 148 P CB 0.335 31.565 31.700 -0.782 0.000 1.184 149 G N -0.872 107.364 108.800 -0.941 0.000 2.679 149 G HA2 -0.196 -17.512 3.960 -35.460 0.000 0.212 149 G HA3 -0.196 -17.512 3.960 -35.460 0.000 0.212 149 G C 0.809 175.688 174.900 -0.036 0.000 1.137 149 G CA 0.348 45.221 45.100 -0.380 0.000 0.787 149 G HN 0.608 nan 8.290 nan 0.000 0.534 150 Y N -0.394 119.896 120.300 -0.016 0.000 2.583 150 Y HA 0.310 -16.407 4.550 -35.446 0.000 0.293 150 Y C 1.104 177.056 175.900 0.087 0.000 1.157 150 Y CA -0.221 57.895 58.100 0.028 0.000 1.315 150 Y CB 0.031 38.490 38.460 -0.000 0.000 1.021 150 Y HN 0.243 nan 8.280 nan 0.000 0.536 151 E N 0.117 120.332 120.200 0.025 0.000 3.037 151 E HA 0.165 -16.761 4.350 -35.460 0.000 0.220 151 E C 0.019 176.733 176.600 0.190 0.000 1.142 151 E CA -0.485 56.009 56.400 0.157 0.000 0.888 151 E CB -0.332 29.433 29.700 0.108 0.000 1.329 151 E HN 0.230 nan 8.360 nan 0.000 0.409 152 F N 2.008 122.020 119.950 0.102 0.000 2.186 152 F HA -0.026 -16.655 4.527 -35.260 0.000 0.299 152 F C 0.804 176.649 175.800 0.076 0.000 1.090 152 F CA 1.146 59.153 58.000 0.011 0.000 1.307 152 F CB 0.148 39.084 39.000 -0.107 0.000 1.019 152 F HN 0.452 nan 8.300 nan 0.000 0.489 153 F N -0.400 119.696 119.950 0.244 0.000 2.811 153 F HA 0.073 -16.618 4.527 -35.362 0.000 0.301 153 F C 1.549 177.339 175.800 -0.018 0.000 1.151 153 F CA 0.474 58.511 58.000 0.061 0.000 1.412 153 F CB -0.393 38.613 39.000 0.011 0.000 1.113 153 F HN -0.105 nan 8.300 nan 0.000 0.579 154 L N -1.290 120.028 121.223 0.158 0.000 2.640 154 L HA 0.101 -16.835 4.340 -35.460 0.000 0.230 154 L C 0.497 177.415 176.870 0.078 0.000 1.123 154 L CA 0.081 54.978 54.840 0.095 0.000 0.900 154 L CB -0.229 41.883 42.059 0.089 0.000 1.146 154 L HN 0.140 nan 8.230 nan 0.000 0.484 155 H N 1.282 120.312 119.070 -0.067 0.000 2.467 155 H HA 0.144 -16.580 4.556 -35.467 0.000 0.326 155 H C -0.034 175.248 175.328 -0.075 0.000 1.094 155 H CA -0.345 55.626 56.048 -0.127 0.000 1.253 155 H CB 1.338 30.956 29.762 -0.241 0.000 1.439 155 H HN 0.147 nan 8.280 nan 0.000 0.479 156 N N 2.910 121.295 118.700 -0.524 0.000 2.238 156 N HA -0.024 -16.560 4.740 -35.460 0.000 0.235 156 N C -0.802 174.364 175.510 -0.573 0.000 1.209 156 N CA -0.367 52.428 53.050 -0.425 0.000 0.879 156 N CB 0.385 38.698 38.487 -0.289 0.000 1.136 156 N HN 0.444 nan 8.380 nan 0.000 0.517 157 D N 0.567 120.404 120.400 -0.939 0.000 2.358 157 D HA 0.087 -16.549 4.640 -35.460 0.000 0.224 157 D C 0.443 176.451 176.300 -0.486 0.000 1.123 157 D CA 0.054 53.708 54.000 -0.577 0.000 0.833 157 D CB 0.855 41.449 40.800 -0.344 0.000 0.946 157 D HN 0.337 nan 8.370 nan 0.000 0.505 158 V N -1.947 117.600 119.914 -0.611 0.000 3.019 158 V HA 0.525 -16.631 4.120 -35.460 0.000 0.317 158 V C -0.004 175.731 176.094 -0.597 0.000 1.094 158 V CA -1.252 60.726 62.300 -0.536 0.000 1.000 158 V CB 2.061 33.497 31.823 -0.645 0.000 1.060 158 V HN -0.235 nan 8.190 nan 0.000 0.443 159 N N 1.304 119.712 118.700 -0.487 0.000 2.402 159 N HA 0.234 -16.302 4.740 -35.460 0.000 0.252 159 N C -0.036 175.263 175.510 -0.350 0.000 1.118 159 N CA -0.319 52.510 53.050 -0.369 0.000 0.945 159 N CB 0.285 38.650 38.487 -0.203 0.000 1.147 159 N HN 0.884 nan 8.380 nan 0.000 0.495 160 W N 2.143 123.368 121.300 -0.125 0.000 3.077 160 W HA 0.072 4.533 4.660 -0.331 0.000 0.245 160 W C 1.360 177.914 176.519 0.058 0.000 1.316 160 W CA -0.362 56.955 57.345 -0.047 0.000 1.537 160 W CB 0.172 29.590 29.460 -0.070 0.000 1.131 160 W HN 0.559 nan 8.180 nan 0.000 0.695 161 c N 0.988 119.725 118.600 0.229 0.000 2.573 161 c HA -0.054 -16.760 4.570 -35.460 0.000 0.273 161 c C 2.599 176.771 174.090 0.136 0.000 1.346 161 c CA 0.296 56.755 56.329 0.217 0.000 1.702 161 c CB -1.864 40.793 42.510 0.245 0.000 1.751 161 c HN 0.499 nan 8.230 nan 0.000 0.583 162 M N -0.036 119.606 119.600 0.070 0.000 2.460 162 M HA 0.039 -16.757 4.480 -35.460 0.000 0.263 162 M C 1.613 177.952 176.300 0.065 0.000 1.071 162 M CA 2.061 57.374 55.300 0.020 0.000 1.096 162 M CB -0.333 32.222 32.600 -0.076 0.000 1.408 162 M HN 0.193 nan 8.290 nan 0.000 0.463 163 A N 0.499 123.392 122.820 0.121 0.000 2.430 163 A HA 0.314 -16.642 4.320 -35.460 0.000 0.243 163 A C 0.246 177.900 177.584 0.117 0.000 1.254 163 A CA -0.566 51.545 52.037 0.124 0.000 0.914 163 A CB -0.285 18.816 19.000 0.167 0.000 0.998 163 A HN 0.554 nan 8.150 nan 0.000 0.515 164 N N 0.063 118.834 118.700 0.119 0.000 2.467 164 N HA 0.030 -16.506 4.740 -35.460 0.000 0.262 164 N C 0.816 176.373 175.510 0.077 0.000 1.234 164 N CA 0.057 53.170 53.050 0.105 0.000 0.952 164 N CB 0.837 39.394 38.487 0.115 0.000 1.158 164 N HN 0.466 nan 8.380 nan 0.000 0.463 165 E N 0.884 121.123 120.200 0.064 0.000 2.097 165 E HA -0.209 -17.135 4.350 -35.460 0.000 0.196 165 E C 0.082 176.708 176.600 0.044 0.000 1.000 165 E CA 1.232 57.661 56.400 0.048 0.000 0.804 165 E CB 0.198 29.922 29.700 0.040 0.000 0.740 165 E HN 0.420 nan 8.360 nan 0.000 0.454 166 N N -0.739 117.990 118.700 0.049 0.000 2.448 166 N HA 0.035 -16.501 4.740 -35.460 0.000 0.279 166 N C -0.400 175.151 175.510 0.068 0.000 1.025 166 N CA 0.133 53.211 53.050 0.048 0.000 0.898 166 N CB 1.664 40.171 38.487 0.034 0.000 1.303 166 N HN 0.058 nan 8.380 nan 0.000 0.495 167 S N 1.078 116.820 115.700 0.071 0.000 2.593 167 S HA 0.026 -16.780 4.470 -35.460 0.000 0.217 167 S C 0.485 175.158 174.600 0.120 0.000 0.966 167 S CA -0.153 58.102 58.200 0.092 0.000 0.914 167 S CB -0.313 62.927 63.200 0.068 0.000 0.776 167 S HN 0.472 nan 8.310 nan 0.000 0.523 168 T N 3.795 118.413 114.554 0.107 0.000 2.867 168 T HA 0.183 -16.743 4.350 -35.460 0.000 0.297 168 T C -0.536 174.282 174.700 0.197 0.000 0.989 168 T CA -0.035 62.144 62.100 0.132 0.000 1.159 168 T CB -0.182 68.736 68.868 0.083 0.000 0.928 168 T HN 0.378 nan 8.240 nan 0.000 0.538 169 F N 3.692 123.702 119.950 0.101 0.000 2.424 169 F HA 0.352 -16.388 4.527 -35.445 0.000 0.356 169 F C 0.852 176.781 175.800 0.215 0.000 1.110 169 F CA -0.730 57.352 58.000 0.136 0.000 1.161 169 F CB 0.780 39.838 39.000 0.097 0.000 1.115 169 F HN 0.714 nan 8.300 nan 0.000 0.507 170 H N 4.933 123.555 119.070 -0.748 0.000 2.368 170 H HA 0.303 -16.419 4.556 -35.463 0.000 0.311 170 H C -0.061 174.774 175.328 -0.820 0.000 1.042 170 H CA 1.210 56.889 56.048 -0.615 0.000 1.377 170 H CB 0.446 30.039 29.762 -0.282 0.000 1.473 170 H HN 0.704 nan 8.280 nan 0.000 0.593 171 c N -1.595 116.482 118.600 -0.873 0.000 3.295 171 c HA 0.723 -15.982 4.570 -35.460 0.000 0.341 171 c C -0.823 173.296 174.090 0.048 0.000 1.418 171 c CA -0.647 55.426 56.329 -0.427 0.000 1.240 171 c CB 1.390 43.731 42.510 -0.281 0.000 1.562 171 c HN 0.418 nan 8.230 nan 0.000 0.457 172 T N 1.877 116.563 114.554 0.221 0.000 2.829 172 T HA 0.761 -16.165 4.350 -35.460 0.000 0.280 172 T C 0.154 174.951 174.700 0.161 0.000 0.999 172 T CA -0.075 62.190 62.100 0.274 0.000 0.983 172 T CB 1.559 70.565 68.868 0.230 0.000 0.968 172 T HN 1.179 nan 8.240 nan 0.000 0.446 173 T N -0.796 113.872 114.554 0.190 0.000 2.948 173 T HA 0.686 -16.240 4.350 -35.460 0.000 0.285 173 T C -0.260 174.546 174.700 0.178 0.000 1.019 173 T CA -0.888 61.301 62.100 0.149 0.000 1.013 173 T CB 1.337 70.281 68.868 0.127 0.000 1.117 173 T HN 0.325 nan 8.240 nan 0.000 0.533 174 S N 1.008 116.779 115.700 0.117 0.000 2.259 174 S HA 0.416 -16.390 4.470 -35.460 0.000 0.181 174 S C -0.515 174.021 174.600 -0.107 0.000 1.589 174 S CA -0.707 57.491 58.200 -0.002 0.000 1.234 174 S CB 0.467 63.842 63.200 0.290 0.000 1.119 174 S HN 0.688 nan 8.310 nan 0.000 0.458 175 V N 3.925 123.756 119.914 -0.139 0.000 2.432 175 V HA 0.276 -16.881 4.120 -35.460 0.000 0.271 175 V C 0.232 176.253 176.094 -0.122 0.000 1.046 175 V CA -0.724 61.531 62.300 -0.075 0.000 0.945 175 V CB 1.135 32.976 31.823 0.029 0.000 0.992 175 V HN 0.635 nan 8.190 nan 0.000 0.471 176 L N 6.943 128.110 121.223 -0.093 0.000 2.315 176 L HA 0.267 -16.669 4.340 -35.460 0.000 0.283 176 L C 0.772 177.641 176.870 -0.000 0.000 1.089 176 L CA 0.824 55.626 54.840 -0.063 0.000 0.833 176 L CB 1.191 43.211 42.059 -0.066 0.000 1.170 176 L HN 0.511 nan 8.230 nan 0.000 0.442 177 V N 5.556 125.485 119.914 0.024 0.000 2.374 177 V HA 0.397 -16.759 4.120 -35.460 0.000 0.241 177 V C 1.201 177.346 176.094 0.085 0.000 1.034 177 V CA 1.157 63.481 62.300 0.041 0.000 1.037 177 V CB -0.151 31.686 31.823 0.023 0.000 0.682 177 V HN 1.019 nan 8.190 nan 0.000 0.463 178 G N -1.353 107.539 108.800 0.153 0.000 2.333 178 G HA2 0.252 -17.064 3.960 -35.460 0.000 0.288 178 G HA3 0.252 -17.064 3.960 -35.460 0.000 0.288 178 G C -1.484 173.543 174.900 0.211 0.000 1.286 178 G CA -0.934 44.292 45.100 0.210 0.000 0.865 178 G HN 0.090 nan 8.290 nan 0.000 0.506 179 L N 1.288 122.539 121.223 0.047 0.000 2.490 179 L HA 0.454 -16.482 4.340 -35.460 0.000 0.274 179 L C 1.668 178.469 176.870 -0.115 0.000 1.201 179 L CA 0.094 54.793 54.840 -0.235 0.000 0.869 179 L CB 0.715 42.627 42.059 -0.246 0.000 1.123 179 L HN 0.988 nan 8.230 nan 0.000 0.484 180 A N 0.000 122.738 122.820 -0.137 0.000 2.254 180 A HA 0.000 -16.956 4.320 -35.460 0.000 0.244 180 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 180 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486