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 1x7a_1_L DATA FIRST_RESID 50 DATA SEQUENCE QcEPNPcLNG GLcKDDINSY EcWcQVGFEG KNcELDATcN IKNGRcKQFc DATA SEQUENCE KTGADSKVLc ScTTGYRLAP DQKScKPAVP FPCGRVSVSH SPTTLTR 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 50 Q HA 0.000 nan 4.340 nan 0.000 0.214 50 Q C 0.000 175.801 176.000 -0.332 0.000 1.003 50 Q CA 0.000 55.623 55.803 -0.300 0.000 1.022 50 Q CB 0.000 28.557 28.738 -0.302 0.000 1.108 51 c N 2.193 120.676 118.600 -0.194 0.000 2.697 51 c HA 0.286 4.856 4.570 0.000 0.000 0.267 51 c C 0.556 174.580 174.090 -0.110 0.000 1.278 51 c CA -0.213 56.028 56.329 -0.147 0.000 1.708 51 c CB -0.777 41.683 42.510 -0.084 0.000 1.860 51 c HN 0.221 nan 8.230 nan 0.000 0.589 52 E N 2.770 122.903 120.200 -0.111 0.000 2.289 52 E HA 0.320 4.670 4.350 0.000 0.000 0.278 52 E C -1.701 174.848 176.600 -0.085 0.000 1.032 52 E CA -1.159 55.192 56.400 -0.082 0.000 0.854 52 E CB 0.169 29.826 29.700 -0.071 0.000 1.046 52 E HN 0.307 nan 8.360 nan 0.000 0.409 53 P HA -0.159 nan 4.420 nan 0.000 0.271 53 P C -0.289 176.973 177.300 -0.062 0.000 1.212 53 P CA -0.115 62.953 63.100 -0.054 0.000 0.788 53 P CB 0.541 32.215 31.700 -0.042 0.000 0.865 54 N N 2.072 120.744 118.700 -0.046 0.000 2.429 54 N HA 0.007 4.747 4.740 0.000 0.000 0.271 54 N C -0.983 174.516 175.510 -0.018 0.000 1.272 54 N CA -1.300 51.730 53.050 -0.034 0.000 0.921 54 N CB 0.162 38.638 38.487 -0.019 0.000 1.128 54 N HN 0.278 nan 8.380 nan 0.000 0.481 55 P HA -0.062 nan 4.420 nan 0.000 0.218 55 P C -0.112 177.254 177.300 0.110 0.000 1.149 55 P CA 0.558 63.684 63.100 0.045 0.000 0.817 55 P CB 0.067 31.782 31.700 0.026 0.000 0.785 56 c N 2.257 120.932 118.600 0.126 0.000 2.576 56 c HA 0.509 5.079 4.570 0.000 0.000 0.401 56 c C 1.177 175.274 174.090 0.011 0.000 1.314 56 c CA -0.817 55.558 56.329 0.077 0.000 1.855 56 c CB -1.378 41.181 42.510 0.081 0.000 2.537 56 c HN 0.170 nan 8.230 nan 0.000 0.578 57 L N 0.955 122.159 121.223 -0.032 0.000 2.211 57 L HA 0.749 5.089 4.340 0.000 0.000 0.259 57 L C 0.547 177.290 176.870 -0.213 0.000 1.031 57 L CA -0.790 53.993 54.840 -0.095 0.000 0.877 57 L CB 0.366 42.374 42.059 -0.085 0.000 1.457 57 L HN 0.576 nan 8.230 nan 0.000 0.466 58 N N -0.265 118.240 118.700 -0.325 0.000 2.828 58 N HA -0.202 4.539 4.740 0.000 0.000 0.248 58 N C 0.804 176.070 175.510 -0.407 0.000 1.044 58 N CA 1.439 54.099 53.050 -0.649 0.000 0.851 58 N CB -0.937 36.714 38.487 -1.393 0.000 1.136 58 N HN 1.283 nan 8.380 nan 0.000 0.572 59 G N -1.927 106.758 108.800 -0.192 0.000 2.259 59 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 59 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 59 G C 0.650 175.537 174.900 -0.022 0.000 1.001 59 G CA 0.609 45.660 45.100 -0.083 0.000 0.627 59 G HN 0.874 nan 8.290 nan 0.000 0.501 60 G N -0.244 108.545 108.800 -0.018 0.000 2.714 60 G HA2 0.420 4.380 3.960 0.000 0.000 0.278 60 G HA3 0.420 4.380 3.960 0.000 0.000 0.278 60 G C -0.011 174.925 174.900 0.060 0.000 1.288 60 G CA 0.402 45.535 45.100 0.055 0.000 1.027 60 G HN 1.051 nan 8.290 nan 0.000 0.607 61 L N -0.999 120.283 121.223 0.099 0.000 2.436 61 L HA 0.330 4.670 4.340 0.000 0.000 0.268 61 L C -0.553 176.301 176.870 -0.027 0.000 0.974 61 L CA -0.851 54.023 54.840 0.055 0.000 0.826 61 L CB 2.291 44.424 42.059 0.123 0.000 1.291 61 L HN 0.632 nan 8.230 nan 0.000 0.406 62 c N 4.027 122.591 118.600 -0.060 0.000 2.203 62 c HA 0.240 4.810 4.570 0.000 0.000 0.325 62 c C 0.565 174.542 174.090 -0.188 0.000 1.156 62 c CA -0.739 55.558 56.329 -0.053 0.000 1.597 62 c CB -0.211 42.342 42.510 0.072 0.000 2.148 62 c HN 0.803 nan 8.230 nan 0.000 0.472 63 K N 6.073 126.227 120.400 -0.410 0.000 2.127 63 K HA 0.131 4.451 4.320 0.000 0.000 0.261 63 K C 0.541 177.031 176.600 -0.183 0.000 1.129 63 K CA -0.099 55.926 56.287 -0.437 0.000 0.993 63 K CB 0.074 32.084 32.500 -0.818 0.000 1.410 63 K HN 0.897 nan 8.250 nan 0.000 0.380 64 D N 1.897 122.257 120.400 -0.067 0.000 2.368 64 D HA 0.029 4.669 4.640 0.000 0.000 0.240 64 D C -0.312 175.984 176.300 -0.006 0.000 1.169 64 D CA 0.091 54.110 54.000 0.032 0.000 0.906 64 D CB 1.270 42.070 40.800 0.001 0.000 1.187 64 D HN 0.345 nan 8.370 nan 0.000 0.435 65 D N -0.333 120.086 120.400 0.031 0.000 2.727 65 D HA 0.293 4.933 4.640 0.000 0.000 0.264 65 D C 1.589 177.897 176.300 0.012 0.000 1.101 65 D CA -0.761 53.246 54.000 0.012 0.000 1.122 65 D CB 1.914 42.726 40.800 0.020 0.000 1.390 65 D HN 0.342 nan 8.370 nan 0.000 0.606 66 I N 0.688 121.263 120.570 0.008 0.000 2.043 66 I HA -0.320 3.850 4.170 0.000 0.000 0.223 66 I C 1.842 177.969 176.117 0.017 0.000 1.026 66 I CA 1.315 62.620 61.300 0.007 0.000 1.326 66 I CB -0.663 37.341 38.000 0.006 0.000 1.060 66 I HN 0.338 nan 8.210 nan 0.000 0.386 67 N N 0.514 119.227 118.700 0.022 0.000 2.025 67 N HA -0.109 4.631 4.740 0.000 0.000 0.194 67 N C 0.971 176.515 175.510 0.057 0.000 1.044 67 N CA 1.688 54.757 53.050 0.031 0.000 0.851 67 N CB -0.331 38.172 38.487 0.028 0.000 1.036 67 N HN 0.552 nan 8.380 nan 0.000 0.422 68 S N -1.536 114.208 115.700 0.074 0.000 2.894 68 S HA 0.687 5.157 4.470 0.000 0.000 0.298 68 S C -1.046 173.680 174.600 0.209 0.000 1.054 68 S CA -0.749 57.530 58.200 0.131 0.000 0.903 68 S CB 1.270 64.507 63.200 0.062 0.000 1.356 68 S HN 0.428 nan 8.310 nan 0.000 0.626 69 Y N -1.196 119.086 120.300 -0.029 0.000 2.643 69 Y HA 0.571 5.122 4.550 0.000 0.000 0.347 69 Y C -1.538 174.339 175.900 -0.038 0.000 1.208 69 Y CA -0.976 57.091 58.100 -0.055 0.000 1.245 69 Y CB 0.063 38.487 38.460 -0.060 0.000 1.369 69 Y HN 0.969 nan 8.280 nan 0.000 0.487 70 E N 1.567 121.529 120.200 -0.396 0.000 2.370 70 E HA 0.799 5.149 4.350 0.000 0.000 0.259 70 E C -1.396 175.050 176.600 -0.256 0.000 0.947 70 E CA -1.352 54.802 56.400 -0.410 0.000 0.809 70 E CB 2.423 32.055 29.700 -0.112 0.000 1.300 70 E HN 0.638 nan 8.360 nan 0.000 0.419 71 c N 1.535 120.079 118.600 -0.093 0.000 2.362 71 c HA 0.291 4.861 4.570 0.000 0.000 0.309 71 c C -0.864 173.372 174.090 0.242 0.000 1.110 71 c CA -0.869 55.490 56.329 0.049 0.000 1.485 71 c CB -1.210 41.327 42.510 0.046 0.000 1.949 71 c HN 0.549 nan 8.230 nan 0.000 0.419 72 W N 2.244 123.538 121.300 -0.010 0.000 2.591 72 W HA 0.161 4.822 4.660 0.000 0.000 0.330 72 W C 1.041 177.567 176.519 0.012 0.000 1.435 72 W CA -0.489 56.856 57.345 0.001 0.000 1.350 72 W CB -0.373 29.090 29.460 0.005 0.000 1.434 72 W HN 0.724 nan 8.180 nan 0.000 0.553 73 c N 1.479 120.197 118.600 0.196 0.000 2.519 73 c HA 0.050 4.620 4.570 0.000 0.000 0.281 73 c C 1.085 175.259 174.090 0.140 0.000 1.331 73 c CA 0.831 57.248 56.329 0.146 0.000 1.725 73 c CB -0.749 41.840 42.510 0.131 0.000 2.079 73 c HN 0.710 nan 8.230 nan 0.000 0.496 74 Q N -2.116 117.760 119.800 0.125 0.000 0.443 74 Q HA -0.133 4.207 4.340 0.000 0.000 0.250 74 Q C -1.197 174.896 176.000 0.155 0.000 1.090 74 Q CA 0.114 55.996 55.803 0.131 0.000 0.372 74 Q CB -0.961 27.862 28.738 0.141 0.000 5.404 74 Q HN 0.249 nan 8.270 nan 0.000 0.298 75 V N -0.021 119.989 119.914 0.160 0.000 2.630 75 V HA 0.637 4.757 4.120 0.000 0.000 0.305 75 V C 1.057 177.213 176.094 0.104 0.000 1.046 75 V CA 1.377 63.737 62.300 0.101 0.000 0.934 75 V CB 1.076 32.929 31.823 0.050 0.000 1.003 75 V HN 1.159 nan 8.190 nan 0.000 0.451 76 G N 4.056 112.805 108.800 -0.085 0.000 2.317 76 G HA2 -0.222 3.738 3.960 0.000 0.000 0.227 76 G HA3 -0.222 3.738 3.960 0.000 0.000 0.227 76 G C -0.191 174.288 174.900 -0.701 0.000 1.042 76 G CA 0.057 44.886 45.100 -0.451 0.000 0.623 76 G HN 0.513 nan 8.290 nan 0.000 0.509 77 F N 1.013 120.972 119.950 0.014 0.000 2.551 77 F HA 0.835 5.362 4.527 0.000 0.000 0.316 77 F C 0.064 175.874 175.800 0.017 0.000 1.089 77 F CA -0.918 57.093 58.000 0.018 0.000 0.915 77 F CB 2.188 41.203 39.000 0.024 0.000 1.186 77 F HN -0.095 nan 8.300 nan 0.000 0.456 78 E N 0.512 120.833 120.200 0.201 0.000 2.408 78 E HA 0.594 4.944 4.350 0.000 0.000 0.275 78 E C -0.724 175.940 176.600 0.107 0.000 0.935 78 E CA -0.732 55.733 56.400 0.109 0.000 0.775 78 E CB 2.231 31.961 29.700 0.050 0.000 1.277 78 E HN 0.771 nan 8.360 nan 0.000 0.455 79 G N 2.807 111.649 108.800 0.071 0.000 3.292 79 G HA2 -0.247 3.713 3.960 0.000 0.000 0.636 79 G HA3 -0.247 3.713 3.960 0.000 0.000 0.636 79 G C 0.514 175.445 174.900 0.053 0.000 1.069 79 G CA 0.557 45.690 45.100 0.056 0.000 0.890 79 G HN 0.603 nan 8.290 nan 0.000 0.427 80 K N 0.016 120.434 120.400 0.031 0.000 10.859 80 K HA -0.354 3.966 4.320 0.000 0.000 0.526 80 K C 1.236 177.842 176.600 0.010 0.000 0.383 80 K CA 2.491 58.782 56.287 0.007 0.000 1.942 80 K CB -0.978 31.531 32.500 0.015 0.000 0.770 80 K HN 0.610 nan 8.250 nan 0.000 1.211 81 N N -0.136 118.592 118.700 0.047 0.000 2.328 81 N HA 0.230 4.970 4.740 0.000 0.000 0.247 81 N C -1.134 174.409 175.510 0.056 0.000 1.165 81 N CA 0.547 53.638 53.050 0.069 0.000 0.873 81 N CB 0.471 39.011 38.487 0.089 0.000 1.125 81 N HN 0.410 nan 8.380 nan 0.000 0.513 82 c N 0.690 119.330 118.600 0.067 0.000 3.899 82 c HA -0.159 4.411 4.570 0.000 0.000 0.297 82 c C 1.499 175.644 174.090 0.091 0.000 1.371 82 c CA 0.387 56.770 56.329 0.089 0.000 2.088 82 c CB -2.473 40.056 42.510 0.033 0.000 1.346 82 c HN 0.558 nan 8.230 nan 0.000 0.658 83 E N 0.446 120.712 120.200 0.110 0.000 2.045 83 E HA 0.215 4.566 4.350 0.000 0.000 0.190 83 E C 0.919 177.622 176.600 0.172 0.000 0.968 83 E CA 0.583 57.045 56.400 0.104 0.000 0.813 83 E CB 0.011 29.756 29.700 0.074 0.000 0.780 83 E HN 0.785 nan 8.360 nan 0.000 0.455 84 L N 1.086 122.401 121.223 0.155 0.000 2.416 84 L HA 0.381 4.721 4.340 0.000 0.000 0.263 84 L C 0.238 177.196 176.870 0.146 0.000 1.065 84 L CA -1.195 53.724 54.840 0.131 0.000 0.798 84 L CB 0.519 42.620 42.059 0.071 0.000 1.267 84 L HN -0.049 nan 8.230 nan 0.000 0.467 85 D N 0.251 120.674 120.400 0.039 0.000 2.344 85 D HA 0.396 5.036 4.640 0.000 0.000 0.244 85 D C -0.214 176.038 176.300 -0.079 0.000 1.134 85 D CA -0.108 53.824 54.000 -0.113 0.000 0.930 85 D CB 1.664 42.367 40.800 -0.162 0.000 1.175 85 D HN 0.628 nan 8.370 nan 0.000 0.437 86 A N 0.661 123.398 122.820 -0.138 0.000 2.293 86 A HA 0.599 4.919 4.320 0.000 0.000 0.302 86 A C 0.153 177.691 177.584 -0.077 0.000 1.119 86 A CA -0.396 51.595 52.037 -0.076 0.000 0.823 86 A CB 0.703 19.661 19.000 -0.070 0.000 1.097 86 A HN 0.566 nan 8.150 nan 0.000 0.491 87 T N -2.115 112.411 114.554 -0.045 0.000 2.912 87 T HA 0.302 4.652 4.350 0.000 0.000 0.299 87 T C 0.478 175.162 174.700 -0.026 0.000 1.052 87 T CA -0.445 61.633 62.100 -0.038 0.000 0.996 87 T CB 0.852 69.704 68.868 -0.027 0.000 1.070 87 T HN 0.513 nan 8.240 nan 0.000 0.465 88 c N 2.144 120.731 118.600 -0.022 0.000 2.430 88 c HA -0.043 4.527 4.570 0.000 0.000 0.288 88 c C 2.390 176.476 174.090 -0.008 0.000 1.448 88 c CA 1.093 57.414 56.329 -0.012 0.000 1.784 88 c CB -1.639 40.866 42.510 -0.009 0.000 1.776 88 c HN 0.963 nan 8.230 nan 0.000 0.547 89 N N -0.360 118.333 118.700 -0.011 0.000 2.368 89 N HA 0.033 4.773 4.740 0.000 0.000 0.178 89 N C 0.372 175.877 175.510 -0.008 0.000 1.076 89 N CA 0.300 53.345 53.050 -0.008 0.000 0.889 89 N CB -0.176 38.305 38.487 -0.009 0.000 1.040 89 N HN 0.260 nan 8.380 nan 0.000 0.463 90 I N 2.792 123.357 120.570 -0.009 0.000 2.347 90 I HA 0.089 4.259 4.170 0.000 0.000 0.294 90 I C 0.046 176.158 176.117 -0.008 0.000 1.090 90 I CA 0.167 61.463 61.300 -0.007 0.000 1.314 90 I CB -0.145 37.852 38.000 -0.005 0.000 1.423 90 I HN 0.067 nan 8.210 nan 0.000 0.503 91 K N 5.558 125.954 120.400 -0.007 0.000 4.040 91 K HA -0.277 4.043 4.320 0.000 0.000 0.279 91 K C 0.899 177.493 176.600 -0.010 0.000 0.890 91 K CA 0.621 56.903 56.287 -0.009 0.000 0.782 91 K CB -1.150 31.344 32.500 -0.011 0.000 1.613 91 K HN 0.859 nan 8.250 nan 0.000 0.440 92 N N -0.782 117.915 118.700 -0.005 0.000 2.758 92 N HA -0.294 4.447 4.740 0.000 0.000 0.245 92 N C 0.731 176.240 175.510 -0.001 0.000 1.059 92 N CA 3.173 56.224 53.050 0.001 0.000 0.900 92 N CB -0.880 37.607 38.487 0.000 0.000 1.145 92 N HN 1.075 nan 8.380 nan 0.000 0.590 93 G N -1.591 107.204 108.800 -0.009 0.000 2.175 93 G HA2 -0.334 3.627 3.960 0.000 0.000 0.244 93 G HA3 -0.334 3.627 3.960 0.000 0.000 0.244 93 G C 0.568 175.457 174.900 -0.018 0.000 0.982 93 G CA 0.893 45.984 45.100 -0.015 0.000 0.641 93 G HN 0.656 nan 8.290 nan 0.000 0.527 94 R N -2.293 118.196 120.500 -0.019 0.000 3.977 94 R HA -0.204 4.136 4.340 0.000 0.000 0.428 94 R C 1.093 177.374 176.300 -0.032 0.000 1.079 94 R CA 1.262 57.347 56.100 -0.025 0.000 1.269 94 R CB -2.773 27.516 30.300 -0.019 0.000 1.856 94 R HN 0.932 nan 8.270 nan 0.000 0.551 95 c N 0.441 119.023 118.600 -0.029 0.000 2.605 95 c HA 0.245 4.815 4.570 0.000 0.000 0.404 95 c C 1.825 175.879 174.090 -0.060 0.000 1.284 95 c CA -0.837 55.467 56.329 -0.042 0.000 2.199 95 c CB 1.365 43.857 42.510 -0.030 0.000 2.647 95 c HN 0.204 nan 8.230 nan 0.000 0.604 96 K N 0.351 120.696 120.400 -0.092 0.000 2.361 96 K HA 0.051 4.371 4.320 0.000 0.000 0.196 96 K C 1.481 177.981 176.600 -0.166 0.000 1.039 96 K CA 1.119 57.339 56.287 -0.113 0.000 1.001 96 K CB 0.201 32.632 32.500 -0.115 0.000 0.795 96 K HN 0.752 nan 8.250 nan 0.000 0.495 97 Q N -1.504 118.156 119.800 -0.234 0.000 2.341 97 Q HA 0.221 4.561 4.340 0.000 0.000 0.173 97 Q C -0.533 175.338 176.000 -0.214 0.000 0.659 97 Q CA -0.032 55.524 55.803 -0.412 0.000 0.776 97 Q CB 0.709 28.953 28.738 -0.824 0.000 1.108 97 Q HN -0.042 nan 8.270 nan 0.000 0.538 98 F N 0.671 120.588 119.950 -0.054 0.000 2.444 98 F HA 0.360 4.887 4.527 0.000 0.000 0.342 98 F C -0.265 175.514 175.800 -0.035 0.000 1.121 98 F CA -1.967 56.008 58.000 -0.042 0.000 0.997 98 F CB 1.157 40.135 39.000 -0.036 0.000 1.130 98 F HN 0.195 nan 8.300 nan 0.000 0.454 99 c N 5.438 124.138 118.600 0.167 0.000 2.319 99 c HA 0.678 5.248 4.570 0.000 0.000 0.335 99 c C 0.007 174.135 174.090 0.063 0.000 1.274 99 c CA -0.462 55.912 56.329 0.076 0.000 1.806 99 c CB 0.022 42.555 42.510 0.038 0.000 2.329 99 c HN 0.958 nan 8.230 nan 0.000 0.524 100 K N 2.584 123.009 120.400 0.040 0.000 2.395 100 K HA 0.589 4.909 4.320 0.000 0.000 0.245 100 K C 0.764 177.364 176.600 0.000 0.000 1.017 100 K CA -0.384 55.915 56.287 0.019 0.000 0.852 100 K CB 2.022 34.538 32.500 0.026 0.000 1.311 100 K HN 0.804 nan 8.250 nan 0.000 0.452 101 T N -1.508 113.042 114.554 -0.008 0.000 3.412 101 T HA 0.645 4.995 4.350 0.000 0.000 0.193 101 T C 0.880 175.570 174.700 -0.017 0.000 0.810 101 T CA 0.301 62.391 62.100 -0.018 0.000 1.910 101 T CB -0.220 68.636 68.868 -0.020 0.000 1.974 101 T HN 0.816 nan 8.240 nan 0.000 0.443 102 G N -0.323 108.468 108.800 -0.015 0.000 2.325 102 G HA2 0.461 4.421 3.960 0.000 0.000 0.285 102 G HA3 0.461 4.421 3.960 0.000 0.000 0.285 102 G C 0.634 175.527 174.900 -0.012 0.000 1.303 102 G CA 0.017 45.110 45.100 -0.012 0.000 0.970 102 G HN 0.853 nan 8.290 nan 0.000 0.490 103 A N -0.089 122.725 122.820 -0.009 0.000 1.835 103 A HA 0.225 4.545 4.320 0.000 0.000 0.215 103 A C 1.480 179.059 177.584 -0.010 0.000 1.199 103 A CA 2.606 54.639 52.037 -0.007 0.000 0.615 103 A CB -1.492 17.506 19.000 -0.004 0.000 0.838 103 A HN 1.402 nan 8.150 nan 0.000 0.444 104 D N -0.677 119.716 120.400 -0.012 0.000 2.126 104 D HA 0.148 4.788 4.640 0.000 0.000 0.240 104 D C 0.603 176.889 176.300 -0.024 0.000 1.316 104 D CA 0.654 54.644 54.000 -0.017 0.000 0.945 104 D CB 0.045 40.833 40.800 -0.021 0.000 1.301 104 D HN 0.083 nan 8.370 nan 0.000 0.537 105 S N -1.975 113.705 115.700 -0.033 0.000 2.572 105 S HA 0.046 4.516 4.470 0.000 0.000 0.228 105 S C 0.456 175.019 174.600 -0.062 0.000 0.963 105 S CA -0.454 57.723 58.200 -0.039 0.000 0.939 105 S CB -0.232 62.948 63.200 -0.034 0.000 0.804 105 S HN 0.310 nan 8.310 nan 0.000 0.480 106 K N 2.350 122.706 120.400 -0.074 0.000 2.126 106 K HA 0.336 4.657 4.320 0.000 0.000 0.257 106 K C 0.481 177.032 176.600 -0.082 0.000 1.007 106 K CA -0.345 55.874 56.287 -0.113 0.000 0.928 106 K CB 0.745 33.173 32.500 -0.119 0.000 1.013 106 K HN 0.095 nan 8.250 nan 0.000 0.473 107 V N 0.314 120.172 119.914 -0.093 0.000 3.610 107 V HA 0.501 4.621 4.120 0.000 0.000 0.285 107 V C -0.476 175.597 176.094 -0.034 0.000 1.012 107 V CA -0.834 61.432 62.300 -0.057 0.000 0.975 107 V CB 0.808 32.597 31.823 -0.056 0.000 1.247 107 V HN 0.608 nan 8.190 nan 0.000 0.424 108 L N 0.921 122.135 121.223 -0.015 0.000 2.740 108 L HA 0.404 4.744 4.340 0.000 0.000 0.250 108 L C -0.429 176.449 176.870 0.014 0.000 0.997 108 L CA -0.235 54.605 54.840 -0.000 0.000 0.968 108 L CB 0.177 42.240 42.059 0.006 0.000 1.248 108 L HN 1.066 nan 8.230 nan 0.000 0.476 109 c N 2.052 120.655 118.600 0.005 0.000 2.705 109 c HA 0.802 5.372 4.570 0.000 0.000 0.382 109 c C 0.992 175.085 174.090 0.004 0.000 1.322 109 c CA 0.098 56.428 56.329 0.002 0.000 2.290 109 c CB 0.594 43.092 42.510 -0.021 0.000 2.650 109 c HN 0.974 nan 8.230 nan 0.000 0.695 110 S N -0.666 115.021 115.700 -0.022 0.000 2.683 110 S HA 0.536 5.006 4.470 0.000 0.000 0.264 110 S C -1.404 173.079 174.600 -0.195 0.000 1.066 110 S CA -0.907 57.271 58.200 -0.037 0.000 0.846 110 S CB 0.017 63.245 63.200 0.047 0.000 1.114 110 S HN 0.909 nan 8.310 nan 0.000 0.476 111 c N 1.534 120.039 118.600 -0.158 0.000 2.889 111 c HA 0.864 5.435 4.570 0.000 0.000 0.307 111 c C 0.567 174.591 174.090 -0.110 0.000 1.251 111 c CA -0.505 55.638 56.329 -0.310 0.000 1.593 111 c CB 1.405 43.836 42.510 -0.132 0.000 2.104 111 c HN 1.086 nan 8.230 nan 0.000 0.476 112 T N 0.097 114.563 114.554 -0.146 0.000 2.937 112 T HA 0.281 4.631 4.350 0.000 0.000 0.316 112 T C 0.486 175.277 174.700 0.152 0.000 1.079 112 T CA -0.085 62.090 62.100 0.125 0.000 1.131 112 T CB -0.275 68.659 68.868 0.109 0.000 1.000 112 T HN 1.033 nan 8.240 nan 0.000 0.549 113 T N 0.470 115.112 114.554 0.148 0.000 2.447 113 T HA 0.246 4.596 4.350 0.000 0.000 0.224 113 T C 1.590 176.381 174.700 0.151 0.000 1.058 113 T CA -0.000 62.173 62.100 0.123 0.000 1.224 113 T CB -0.975 67.953 68.868 0.101 0.000 1.029 113 T HN 1.760 nan 8.240 nan 0.000 0.475 114 G N 2.115 110.982 108.800 0.112 0.000 2.391 114 G HA2 -0.172 3.788 3.960 0.000 0.000 0.204 114 G HA3 -0.172 3.788 3.960 0.000 0.000 0.204 114 G C -0.201 174.667 174.900 -0.054 0.000 1.012 114 G CA -0.350 44.776 45.100 0.044 0.000 0.651 114 G HN 0.765 nan 8.290 nan 0.000 0.494 115 Y N 0.643 120.929 120.300 -0.022 0.000 2.519 115 Y HA 0.835 5.385 4.550 0.000 0.000 0.324 115 Y C 0.782 176.657 175.900 -0.041 0.000 1.214 115 Y CA -0.621 57.453 58.100 -0.043 0.000 1.260 115 Y CB 1.201 39.616 38.460 -0.075 0.000 1.311 115 Y HN 0.340 nan 8.280 nan 0.000 0.505 116 R N 1.514 122.082 120.500 0.113 0.000 2.564 116 R HA 0.517 4.857 4.340 0.000 0.000 0.284 116 R C -2.214 174.106 176.300 0.033 0.000 1.031 116 R CA -0.955 55.173 56.100 0.046 0.000 0.904 116 R CB 1.219 31.528 30.300 0.016 0.000 1.199 116 R HN 0.640 nan 8.270 nan 0.000 0.443 117 L N 4.199 125.430 121.223 0.012 0.000 2.313 117 L HA 0.472 4.812 4.340 0.000 0.000 0.282 117 L C 0.095 176.965 176.870 0.000 0.000 1.092 117 L CA 0.330 55.167 54.840 -0.005 0.000 0.831 117 L CB 0.759 42.811 42.059 -0.012 0.000 1.159 117 L HN 0.862 nan 8.230 nan 0.000 0.442 118 A N 7.614 130.433 122.820 -0.003 0.000 2.339 118 A HA 0.360 4.680 4.320 0.000 0.000 0.272 118 A C -1.540 176.044 177.584 0.000 0.000 1.182 118 A CA -0.031 52.005 52.037 -0.001 0.000 0.819 118 A CB -0.869 18.128 19.000 -0.006 0.000 1.115 118 A HN 0.792 nan 8.150 nan 0.000 0.512 119 P HA -0.011 nan 4.420 nan 0.000 0.240 119 P C 0.624 177.930 177.300 0.010 0.000 1.190 119 P CA 1.026 64.130 63.100 0.007 0.000 0.781 119 P CB -0.027 31.678 31.700 0.008 0.000 0.931 120 D N 0.730 121.133 120.400 0.005 0.000 2.224 120 D HA -0.177 4.463 4.640 0.000 0.000 0.205 120 D C 0.400 176.703 176.300 0.006 0.000 0.965 120 D CA 0.797 54.800 54.000 0.006 0.000 0.852 120 D CB -0.488 40.308 40.800 -0.007 0.000 0.947 120 D HN 0.144 nan 8.370 nan 0.000 0.494 121 Q N -0.775 119.024 119.800 -0.001 0.000 2.477 121 Q HA -0.147 4.193 4.340 0.000 0.000 0.279 121 Q C 0.262 176.254 176.000 -0.013 0.000 1.144 121 Q CA 0.875 56.677 55.803 -0.003 0.000 0.898 121 Q CB -1.584 27.159 28.738 0.009 0.000 1.244 121 Q HN 0.423 nan 8.270 nan 0.000 0.485 122 K N -1.004 119.380 120.400 -0.025 0.000 2.988 122 K HA 0.127 4.447 4.320 0.000 0.000 0.198 122 K C 0.029 176.595 176.600 -0.057 0.000 1.634 122 K CA 0.532 56.796 56.287 -0.039 0.000 1.307 122 K CB 0.564 33.041 32.500 -0.037 0.000 1.949 122 K HN 0.095 nan 8.250 nan 0.000 0.596 123 S N 0.802 116.472 115.700 -0.050 0.000 2.610 123 S HA 0.316 4.787 4.470 0.000 0.000 0.273 123 S C -0.141 174.431 174.600 -0.046 0.000 1.274 123 S CA -0.706 57.461 58.200 -0.056 0.000 1.023 123 S CB 1.548 64.721 63.200 -0.045 0.000 0.962 123 S HN 0.225 nan 8.310 nan 0.000 0.523 124 c N 2.003 120.573 118.600 -0.050 0.000 2.355 124 c HA 0.577 5.147 4.570 0.000 0.000 0.332 124 c C 0.367 174.512 174.090 0.092 0.000 1.255 124 c CA -0.745 55.580 56.329 -0.007 0.000 1.792 124 c CB 0.412 42.854 42.510 -0.112 0.000 2.300 124 c HN 0.814 nan 8.230 nan 0.000 0.515 125 K N 3.137 123.604 120.400 0.113 0.000 2.221 125 K HA 0.447 4.768 4.320 0.000 0.000 0.258 125 K C -2.686 173.944 176.600 0.049 0.000 0.944 125 K CA -1.367 54.969 56.287 0.082 0.000 0.823 125 K CB 1.391 33.901 32.500 0.017 0.000 1.113 125 K HN 0.323 nan 8.250 nan 0.000 0.431 126 P HA -0.094 nan 4.420 nan 0.000 0.264 126 P C -0.663 176.502 177.300 -0.225 0.000 1.183 126 P CA 0.345 63.191 63.100 -0.424 0.000 0.763 126 P CB 0.784 32.258 31.700 -0.376 0.000 0.807 127 A N 2.643 125.327 122.820 -0.227 0.000 2.545 127 A HA 0.424 4.744 4.320 0.000 0.000 0.263 127 A C 0.237 177.761 177.584 -0.100 0.000 1.202 127 A CA 0.111 52.080 52.037 -0.113 0.000 0.959 127 A CB -0.023 18.941 19.000 -0.059 0.000 1.124 127 A HN 0.431 nan 8.150 nan 0.000 0.543 128 V N -5.012 114.820 119.914 -0.137 0.000 3.188 128 V HA 0.595 4.715 4.120 0.000 0.000 0.305 128 V C -2.508 173.528 176.094 -0.096 0.000 1.232 128 V CA -1.481 60.771 62.300 -0.081 0.000 1.043 128 V CB 1.063 32.857 31.823 -0.047 0.000 1.068 128 V HN 0.004 nan 8.190 nan 0.000 0.439 129 P HA 0.037 nan 4.420 nan 0.000 0.214 129 P C 0.022 177.203 177.300 -0.198 0.000 1.163 129 P CA 1.622 64.674 63.100 -0.080 0.000 0.883 129 P CB -0.001 31.738 31.700 0.066 0.000 0.788 130 F N 0.709 120.620 119.950 -0.065 0.000 2.363 130 F HA 0.319 4.846 4.527 0.000 0.000 0.366 130 F C -1.907 173.854 175.800 -0.065 0.000 1.083 130 F CA -2.231 55.738 58.000 -0.052 0.000 1.176 130 F CB 0.458 39.442 39.000 -0.027 0.000 1.432 130 F HN -0.062 nan 8.300 nan 0.000 0.482 131 P HA 0.271 nan 4.420 nan 0.000 0.281 131 P C -0.857 176.492 177.300 0.082 0.000 1.264 131 P CA -0.547 62.484 63.100 -0.114 0.000 0.824 131 P CB 0.957 32.380 31.700 -0.461 0.000 1.092 132 C N 0.011 119.419 119.300 0.181 0.000 2.651 132 C HA 0.522 4.982 4.460 0.000 0.000 0.410 132 C C 1.718 176.833 174.990 0.209 0.000 1.372 132 C CA 0.518 59.663 59.018 0.211 0.000 1.707 132 C CB -0.926 26.947 27.740 0.221 0.000 2.501 132 C HN 0.987 nan 8.230 nan 0.000 0.598 133 G N 2.936 111.817 108.800 0.135 0.000 2.155 133 G HA2 -0.224 3.736 3.960 0.000 0.000 0.257 133 G HA3 -0.224 3.736 3.960 0.000 0.000 0.257 133 G C 0.052 175.003 174.900 0.086 0.000 0.983 133 G CA -0.137 45.020 45.100 0.095 0.000 0.676 133 G HN 0.848 nan 8.290 nan 0.000 0.528 134 R N -0.269 120.297 120.500 0.110 0.000 2.368 134 R HA 0.541 4.881 4.340 0.000 0.000 0.302 134 R C 0.333 176.675 176.300 0.069 0.000 1.002 134 R CA -0.510 55.634 56.100 0.073 0.000 0.929 134 R CB 2.253 32.599 30.300 0.075 0.000 1.073 134 R HN 0.293 nan 8.270 nan 0.000 0.464 135 V N 1.930 121.869 119.914 0.042 0.000 2.715 135 V HA 0.022 4.143 4.120 0.000 0.000 0.299 135 V C 0.476 176.611 176.094 0.068 0.000 1.054 135 V CA 0.899 63.232 62.300 0.055 0.000 1.077 135 V CB 1.542 33.386 31.823 0.035 0.000 0.972 135 V HN 0.874 nan 8.190 nan 0.000 0.484 136 S N 2.986 118.749 115.700 0.105 0.000 2.687 136 S HA 0.149 4.620 4.470 0.000 0.000 0.247 136 S C 1.182 175.851 174.600 0.116 0.000 1.050 136 S CA 0.450 58.720 58.200 0.117 0.000 1.063 136 S CB 0.566 63.853 63.200 0.145 0.000 1.039 136 S HN 0.665 nan 8.310 nan 0.000 0.580 137 V N 1.801 121.776 119.914 0.102 0.000 2.223 137 V HA -0.068 4.052 4.120 0.000 0.000 0.244 137 V C 1.229 177.369 176.094 0.077 0.000 1.045 137 V CA 1.635 63.983 62.300 0.080 0.000 1.000 137 V CB -0.619 31.241 31.823 0.062 0.000 0.635 137 V HN 0.425 nan 8.190 nan 0.000 0.445 138 S N -0.761 114.989 115.700 0.082 0.000 3.811 138 S HA 0.179 4.650 4.470 0.000 0.000 0.205 138 S C 0.562 175.261 174.600 0.165 0.000 1.445 138 S CA 0.132 58.385 58.200 0.088 0.000 1.097 138 S CB -0.412 62.828 63.200 0.066 0.000 1.350 138 S HN 0.731 nan 8.310 nan 0.000 0.471 139 H N -0.435 118.639 119.070 0.006 0.000 3.032 139 H HA 0.198 4.754 4.556 0.000 0.000 0.202 139 H C 0.054 175.376 175.328 -0.011 0.000 0.984 139 H CA 0.141 56.187 56.048 -0.004 0.000 0.921 139 H CB -0.086 29.673 29.762 -0.006 0.000 0.990 139 H HN 0.302 nan 8.280 nan 0.000 0.622 140 S N 2.506 118.205 115.700 -0.003 0.000 2.576 140 S HA 0.126 4.596 4.470 0.000 0.000 0.276 140 S C -1.587 172.972 174.600 -0.067 0.000 1.339 140 S CA -0.497 57.669 58.200 -0.055 0.000 1.039 140 S CB 1.547 64.741 63.200 -0.010 0.000 0.902 140 S HN 0.300 nan 8.310 nan 0.000 0.516 141 P HA 0.060 nan 4.420 nan 0.000 0.218 141 P C 0.078 177.268 177.300 -0.184 0.000 1.152 141 P CA 0.860 63.897 63.100 -0.106 0.000 0.826 141 P CB 0.200 31.857 31.700 -0.072 0.000 0.790 142 T N -0.858 113.583 114.554 -0.188 0.000 3.631 142 T HA 0.279 4.629 4.350 0.000 0.000 0.256 142 T C -0.610 173.971 174.700 -0.198 0.000 1.187 142 T CA -0.422 61.533 62.100 -0.242 0.000 1.667 142 T CB 0.185 68.969 68.868 -0.140 0.000 0.804 142 T HN -0.148 nan 8.240 nan 0.000 0.639 143 T N 2.398 116.809 114.554 -0.238 0.000 2.907 143 T HA 0.730 5.080 4.350 0.000 0.000 0.292 143 T C -0.924 173.785 174.700 0.015 0.000 1.043 143 T CA -0.892 61.158 62.100 -0.085 0.000 1.003 143 T CB 1.909 70.755 68.868 -0.037 0.000 1.084 143 T HN 0.066 nan 8.240 nan 0.000 0.483 144 L N 1.841 123.101 121.223 0.061 0.000 2.354 144 L HA 0.467 4.807 4.340 0.000 0.000 0.269 144 L C 0.450 177.363 176.870 0.070 0.000 1.005 144 L CA -0.625 54.285 54.840 0.115 0.000 0.819 144 L CB 1.813 43.925 42.059 0.088 0.000 1.311 144 L HN 0.769 nan 8.230 nan 0.000 0.423 145 T N 3.034 117.628 114.554 0.067 0.000 2.933 145 T HA 0.131 4.481 4.350 0.000 0.000 0.263 145 T C 0.852 175.569 174.700 0.029 0.000 0.925 145 T CA -0.268 61.857 62.100 0.041 0.000 1.156 145 T CB -0.699 68.189 68.868 0.032 0.000 0.916 145 T HN 0.504 nan 8.240 nan 0.000 0.601 146 R N 0.000 120.515 120.500 0.025 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.111 56.100 0.018 0.000 0.921 146 R CB 0.000 30.309 30.300 0.015 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535