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 2q7q_1_D DATA FIRST_RESID 71 DATA SEQUENCE EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI GTcHNPHDGK DATA SEQUENCE DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW cMANENSTFH DATA SEQUENCE cTTSVLVGL 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 0.000 176.507 176.600 -0.155 0.000 1.382 71 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 71 E CB 0.000 29.729 29.700 0.047 0.000 0.812 72 V N 1.740 121.438 119.914 -0.360 0.000 2.809 72 V HA -0.023 4.096 4.120 -0.002 0.000 0.256 72 V C 0.915 176.964 176.094 -0.075 0.000 1.080 72 V CA 1.890 63.836 62.300 -0.591 0.000 1.102 72 V CB -0.424 31.058 31.823 -0.569 0.000 0.705 72 V HN 0.278 nan 8.190 nan 0.000 0.475 73 N N -0.017 118.669 118.700 -0.023 0.000 2.461 73 N HA 0.045 4.784 4.740 -0.002 0.000 0.188 73 N C 0.707 176.265 175.510 0.081 0.000 1.134 73 N CA 0.394 53.466 53.050 0.036 0.000 0.878 73 N CB 0.147 38.638 38.487 0.007 0.000 0.972 73 N HN 0.375 nan 8.380 nan 0.000 0.456 74 S N -0.537 115.239 115.700 0.126 0.000 2.562 74 S HA 0.149 4.618 4.470 -0.002 0.000 0.275 74 S C 1.436 176.183 174.600 0.246 0.000 1.281 74 S CA -0.698 57.593 58.200 0.153 0.000 1.045 74 S CB 0.608 63.897 63.200 0.148 0.000 0.962 74 S HN 0.310 nan 8.310 nan 0.000 0.503 75 c N 2.870 121.570 118.600 0.166 0.000 2.419 75 c HA -0.010 4.559 4.570 -0.002 0.000 0.283 75 c C 1.769 175.978 174.090 0.198 0.000 1.373 75 c CA 0.234 56.663 56.329 0.166 0.000 1.781 75 c CB -1.193 41.363 42.510 0.078 0.000 1.886 75 c HN 0.810 nan 8.230 nan 0.000 0.520 76 D N -0.896 119.611 120.400 0.179 0.000 2.355 76 D HA -0.003 4.636 4.640 -0.002 0.000 0.218 76 D C 0.552 176.969 176.300 0.195 0.000 1.004 76 D CA 0.067 54.162 54.000 0.159 0.000 0.880 76 D CB -0.426 40.450 40.800 0.126 0.000 0.911 76 D HN 0.653 nan 8.370 nan 0.000 0.528 77 Y N 2.314 122.669 120.300 0.093 0.000 2.810 77 Y HA -0.174 4.375 4.550 -0.002 0.000 0.332 77 Y C 1.802 177.659 175.900 -0.071 0.000 1.243 77 Y CA -0.656 57.438 58.100 -0.010 0.000 1.537 77 Y CB 0.537 38.898 38.460 -0.166 0.000 1.265 77 Y HN 0.111 nan 8.280 nan 0.000 0.572 78 W N 6.094 127.013 121.300 -0.636 0.000 2.342 78 W HA -0.211 4.447 4.660 -0.003 0.000 0.297 78 W C 0.856 177.134 176.519 -0.401 0.000 1.213 78 W CA 1.519 58.602 57.345 -0.438 0.000 1.251 78 W CB -0.541 28.673 29.460 -0.409 0.000 1.136 78 W HN 0.617 nan 8.180 nan 0.000 0.526 79 R N -0.130 119.350 120.500 -1.701 0.000 2.237 79 R HA -0.095 4.243 4.340 -0.002 0.000 0.219 79 R C 1.187 177.293 176.300 -0.323 0.000 1.080 79 R CA 0.966 56.301 56.100 -1.275 0.000 0.995 79 R CB -0.532 28.971 30.300 -1.329 0.000 0.875 79 R HN 0.244 nan 8.270 nan 0.000 0.462 80 H N -0.276 118.730 119.070 -0.106 0.000 2.567 80 H HA 0.035 4.590 4.556 -0.002 0.000 0.294 80 H C 1.757 177.108 175.328 0.038 0.000 1.050 80 H CA -0.516 55.582 56.048 0.083 0.000 1.168 80 H CB -0.481 29.339 29.762 0.097 0.000 1.422 80 H HN 0.344 nan 8.280 nan 0.000 0.562 81 c N -0.784 117.917 118.600 0.168 0.000 2.449 81 c HA 0.378 4.946 4.570 -0.002 0.000 0.283 81 c C 1.797 175.907 174.090 0.033 0.000 1.453 81 c CA 0.393 56.788 56.329 0.111 0.000 1.779 81 c CB -0.830 41.765 42.510 0.141 0.000 1.779 81 c HN 0.475 nan 8.230 nan 0.000 0.546 82 A N 0.190 122.966 122.820 -0.073 0.000 2.674 82 A HA 0.597 4.916 4.320 -0.002 0.000 0.286 82 A C -0.064 177.103 177.584 -0.694 0.000 0.980 82 A CA -0.072 51.799 52.037 -0.277 0.000 1.028 82 A CB -0.097 18.844 19.000 -0.098 0.000 1.199 82 A HN 0.323 nan 8.150 nan 0.000 0.499 83 V N 1.453 121.026 119.914 -0.569 0.000 2.488 83 V HA 0.272 4.391 4.120 -0.002 0.000 0.277 83 V C -0.390 175.509 176.094 -0.325 0.000 1.046 83 V CA -0.052 61.939 62.300 -0.515 0.000 0.986 83 V CB 1.313 32.949 31.823 -0.313 0.000 0.989 83 V HN 0.528 nan 8.190 nan 0.000 0.475 84 D N 3.873 124.073 120.400 -0.333 0.000 2.432 84 D HA 0.631 5.269 4.640 -0.002 0.000 0.265 84 D C 0.086 176.165 176.300 -0.368 0.000 1.160 84 D CA 0.478 54.292 54.000 -0.310 0.000 0.911 84 D CB 0.757 41.371 40.800 -0.309 0.000 1.052 84 D HN 0.786 nan 8.370 nan 0.000 0.508 85 G N 1.131 109.721 108.800 -0.350 0.000 2.344 85 G HA2 0.242 4.201 3.960 -0.002 0.000 0.282 85 G HA3 0.242 4.201 3.960 -0.002 0.000 0.282 85 G C -1.492 173.174 174.900 -0.390 0.000 1.281 85 G CA -0.975 43.893 45.100 -0.387 0.000 0.877 85 G HN 0.156 nan 8.290 nan 0.000 0.494 86 F N 0.838 120.888 119.950 0.165 0.000 2.408 86 F HA 0.575 5.101 4.527 -0.001 0.000 0.344 86 F C 0.903 176.660 175.800 -0.071 0.000 1.112 86 F CA -0.816 57.174 58.000 -0.017 0.000 1.096 86 F CB 1.542 40.475 39.000 -0.113 0.000 1.129 86 F HN 0.127 nan 8.300 nan 0.000 0.486 87 L N 3.203 124.457 121.223 0.052 0.000 2.418 87 L HA 0.030 4.369 4.340 -0.002 0.000 0.274 87 L C 0.793 177.650 176.870 -0.023 0.000 1.135 87 L CA -0.449 54.355 54.840 -0.060 0.000 0.870 87 L CB 0.446 42.416 42.059 -0.148 0.000 1.154 87 L HN 0.933 nan 8.230 nan 0.000 0.462 88 c N 0.471 119.065 118.600 -0.011 0.000 2.419 88 c HA -0.151 4.417 4.570 -0.002 0.000 0.281 88 c C 2.798 176.882 174.090 -0.009 0.000 1.336 88 c CA 1.143 57.464 56.329 -0.015 0.000 1.770 88 c CB -0.987 41.539 42.510 0.026 0.000 1.929 88 c HN 1.042 nan 8.230 nan 0.000 0.509 89 S N -0.842 114.858 115.700 -0.000 0.000 2.474 89 S HA -0.135 4.333 4.470 -0.002 0.000 0.235 89 S C 1.217 175.809 174.600 -0.013 0.000 0.997 89 S CA 1.536 59.736 58.200 -0.001 0.000 0.949 89 S CB -0.766 62.438 63.200 0.008 0.000 0.766 89 S HN 0.714 nan 8.310 nan 0.000 0.517 90 c N 0.315 118.902 118.600 -0.021 0.000 2.791 90 c HA 0.418 4.986 4.570 -0.002 0.000 0.270 90 c C 1.493 175.555 174.090 -0.047 0.000 1.257 90 c CA -0.710 55.602 56.329 -0.028 0.000 1.699 90 c CB -1.692 40.804 42.510 -0.023 0.000 1.904 90 c HN 0.692 nan 8.230 nan 0.000 0.603 91 c N 0.552 119.122 118.600 -0.051 0.000 3.115 91 c HA 0.509 5.078 4.570 -0.002 0.000 0.277 91 c C 1.840 175.933 174.090 0.005 0.000 1.460 91 c CA 0.411 56.702 56.329 -0.064 0.000 1.789 91 c CB -1.306 41.105 42.510 -0.166 0.000 2.674 91 c HN 0.764 nan 8.230 nan 0.000 0.582 92 G N 0.721 109.522 108.800 0.001 0.000 2.175 92 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.244 92 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.244 92 G C 0.354 175.264 174.900 0.017 0.000 0.982 92 G CA 0.181 45.288 45.100 0.012 0.000 0.641 92 G HN 0.782 nan 8.290 nan 0.000 0.527 93 G N -1.054 107.757 108.800 0.019 0.000 3.008 93 G HA2 0.919 4.878 3.960 -0.002 0.000 0.181 93 G HA3 0.919 4.878 3.960 -0.002 0.000 0.181 93 G C 0.212 175.119 174.900 0.012 0.000 1.309 93 G CA 0.958 46.071 45.100 0.021 0.000 1.009 93 G HN 1.421 nan 8.290 nan 0.000 0.584 94 T N -4.905 109.659 114.554 0.017 0.000 2.742 94 T HA 0.441 4.790 4.350 -0.002 0.000 0.282 94 T C 1.212 175.931 174.700 0.032 0.000 1.025 94 T CA 0.456 62.564 62.100 0.013 0.000 1.020 94 T CB 1.028 69.899 68.868 0.005 0.000 1.317 94 T HN 0.233 nan 8.240 nan 0.000 0.538 95 T N 1.370 115.946 114.554 0.036 0.000 2.778 95 T HA -0.052 4.296 4.350 -0.002 0.000 0.269 95 T C 1.622 176.364 174.700 0.070 0.000 1.050 95 T CA 2.109 64.257 62.100 0.079 0.000 1.137 95 T CB -0.675 68.232 68.868 0.065 0.000 0.860 95 T HN 0.972 nan 8.240 nan 0.000 0.468 96 T N -0.496 114.081 114.554 0.038 0.000 3.145 96 T HA 0.309 4.658 4.350 -0.002 0.000 0.281 96 T C 0.298 175.009 174.700 0.018 0.000 1.003 96 T CA -0.307 61.808 62.100 0.025 0.000 0.901 96 T CB 0.192 69.063 68.868 0.006 0.000 1.112 96 T HN 0.415 nan 8.240 nan 0.000 0.535 97 T N -0.852 113.717 114.554 0.026 0.000 2.909 97 T HA 0.598 4.947 4.350 -0.002 0.000 0.299 97 T C -0.312 174.409 174.700 0.036 0.000 1.073 97 T CA -0.711 61.402 62.100 0.021 0.000 0.999 97 T CB 0.990 69.864 68.868 0.011 0.000 1.098 97 T HN 0.211 nan 8.240 nan 0.000 0.477 98 c N 3.761 122.383 118.600 0.038 0.000 2.601 98 c HA 0.511 5.080 4.570 -0.002 0.000 0.409 98 c C -1.812 172.307 174.090 0.049 0.000 1.293 98 c CA -0.672 55.691 56.329 0.057 0.000 2.101 98 c CB -0.150 42.394 42.510 0.056 0.000 2.639 98 c HN 0.726 nan 8.230 nan 0.000 0.592 99 P HA 0.123 nan 4.420 nan 0.000 0.269 99 P C -2.511 174.798 177.300 0.015 0.000 1.217 99 P CA -0.582 62.555 63.100 0.061 0.000 0.783 99 P CB -0.307 31.483 31.700 0.149 0.000 0.898 100 P HA 0.011 nan 4.420 nan 0.000 0.262 100 P C 0.930 178.198 177.300 -0.054 0.000 1.182 100 P CA 1.566 64.652 63.100 -0.023 0.000 0.761 100 P CB -0.125 31.563 31.700 -0.021 0.000 0.795 101 G N 1.881 110.650 108.800 -0.052 0.000 2.159 101 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.256 101 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.256 101 G C 0.169 175.007 174.900 -0.102 0.000 0.977 101 G CA 0.264 45.321 45.100 -0.072 0.000 0.652 101 G HN 0.806 nan 8.290 nan 0.000 0.531 102 S N -0.574 115.070 115.700 -0.093 0.000 2.537 102 S HA 0.793 5.262 4.470 -0.002 0.000 0.301 102 S C -0.303 174.292 174.600 -0.008 0.000 1.092 102 S CA 0.060 58.212 58.200 -0.080 0.000 1.048 102 S CB 2.475 65.621 63.200 -0.089 0.000 1.053 102 S HN 0.524 nan 8.310 nan 0.000 0.501 103 T N 4.044 118.607 114.554 0.015 0.000 2.771 103 T HA 0.531 4.880 4.350 -0.002 0.000 0.281 103 T C -2.773 171.969 174.700 0.071 0.000 0.982 103 T CA -1.335 60.787 62.100 0.036 0.000 0.978 103 T CB 1.233 70.123 68.868 0.037 0.000 0.930 103 T HN 0.451 nan 8.240 nan 0.000 0.447 104 P HA 0.132 nan 4.420 nan 0.000 0.268 104 P C -0.157 177.224 177.300 0.134 0.000 1.205 104 P CA -0.417 62.739 63.100 0.094 0.000 0.771 104 P CB 0.316 32.036 31.700 0.033 0.000 0.858 105 S N 3.586 119.413 115.700 0.212 0.000 2.548 105 S HA 0.256 4.725 4.470 -0.002 0.000 0.277 105 S C -1.555 173.226 174.600 0.301 0.000 1.315 105 S CA -0.885 57.465 58.200 0.251 0.000 1.050 105 S CB 0.371 63.748 63.200 0.295 0.000 0.918 105 S HN 0.352 nan 8.310 nan 0.000 0.497 106 P HA 0.157 nan 4.420 nan 0.000 0.231 106 P C 0.426 177.874 177.300 0.247 0.000 1.168 106 P CA 0.390 63.610 63.100 0.200 0.000 0.779 106 P CB -0.270 31.511 31.700 0.135 0.000 0.844 107 I N -3.122 117.581 120.570 0.221 0.000 2.957 107 I HA 0.765 4.934 4.170 -0.002 0.000 0.310 107 I C -0.283 175.737 176.117 -0.162 0.000 1.063 107 I CA -1.186 60.166 61.300 0.087 0.000 1.033 107 I CB 2.353 40.501 38.000 0.248 0.000 1.230 107 I HN -0.176 nan 8.210 nan 0.000 0.447 111 G N 2.141 111.056 108.800 0.192 0.000 2.454 111 G HA2 0.722 4.680 3.960 -0.002 0.000 0.329 111 G HA3 0.722 4.680 3.960 -0.002 0.000 0.329 111 G C -1.018 173.969 174.900 0.145 0.000 1.177 111 G CA -0.402 44.857 45.100 0.264 0.000 0.951 111 G HN 0.414 nan 8.290 nan 0.000 0.485 112 T N 0.530 115.171 114.554 0.144 0.000 2.821 112 T HA 0.430 4.779 4.350 -0.002 0.000 0.307 112 T C -0.547 174.263 174.700 0.183 0.000 1.034 112 T CA -0.192 61.992 62.100 0.139 0.000 0.953 112 T CB 0.317 69.246 68.868 0.101 0.000 0.968 112 T HN 0.556 nan 8.240 nan 0.000 0.462 113 c N 2.680 121.434 118.600 0.256 0.000 2.507 113 c HA 0.476 5.045 4.570 -0.002 0.000 0.319 113 c C 0.258 174.608 174.090 0.433 0.000 1.208 113 c CA -1.059 55.474 56.329 0.339 0.000 1.619 113 c CB 0.265 42.979 42.510 0.339 0.000 2.230 113 c HN 0.968 nan 8.230 nan 0.000 0.492 114 H N 2.545 121.756 119.070 0.235 0.000 2.723 114 H HA 0.248 4.803 4.556 -0.001 0.000 0.294 114 H C 0.249 175.507 175.328 -0.116 0.000 1.079 114 H CA 0.456 56.547 56.048 0.072 0.000 1.411 114 H CB 0.365 30.133 29.762 0.010 0.000 1.439 114 H HN 0.632 nan 8.280 nan 0.000 0.474 115 N N 6.924 125.092 118.700 -0.887 0.000 2.401 115 N HA 0.061 4.800 4.740 -0.002 0.000 0.255 115 N C -1.930 172.928 175.510 -1.086 0.000 1.110 115 N CA -2.230 49.891 53.050 -1.549 0.000 0.949 115 N CB 1.185 38.730 38.487 -1.570 0.000 1.110 115 N HN 0.492 nan 8.380 nan 0.000 0.490 116 P HA -0.063 nan 4.420 nan 0.000 0.229 116 P C 0.529 177.563 177.300 -0.444 0.000 1.160 116 P CA 1.010 63.810 63.100 -0.501 0.000 0.777 116 P CB 0.270 31.737 31.700 -0.388 0.000 0.814 117 H N 0.934 119.799 119.070 -0.341 0.000 2.436 117 H HA -0.028 4.527 4.556 -0.002 0.000 0.294 117 H C 1.073 176.297 175.328 -0.174 0.000 1.048 117 H CA 1.699 57.620 56.048 -0.213 0.000 1.353 117 H CB -0.314 29.325 29.762 -0.206 0.000 1.414 117 H HN 0.361 nan 8.280 nan 0.000 0.536 118 D N -1.848 118.474 120.400 -0.130 0.000 2.469 118 D HA 0.120 4.758 4.640 -0.002 0.000 0.213 118 D C 1.513 177.740 176.300 -0.121 0.000 1.135 118 D CA 0.432 54.380 54.000 -0.085 0.000 0.834 118 D CB 0.039 40.817 40.800 -0.036 0.000 1.009 118 D HN 0.274 nan 8.370 nan 0.000 0.507 119 G N 0.665 109.331 108.800 -0.223 0.000 2.168 119 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.257 119 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.257 119 G C 0.071 174.841 174.900 -0.215 0.000 0.997 119 G CA 0.555 45.551 45.100 -0.173 0.000 0.708 119 G HN 0.474 nan 8.290 nan 0.000 0.520 120 K N -0.136 120.068 120.400 -0.328 0.000 2.166 120 K HA 0.546 4.865 4.320 -0.002 0.000 0.245 120 K C -1.066 175.361 176.600 -0.288 0.000 0.967 120 K CA -0.910 55.228 56.287 -0.248 0.000 0.863 120 K CB 1.082 33.445 32.500 -0.228 0.000 1.107 120 K HN 0.081 nan 8.250 nan 0.000 0.436 121 D N 0.582 120.849 120.400 -0.221 0.000 2.192 121 D HA 0.325 4.963 4.640 -0.002 0.000 0.246 121 D C -1.221 174.954 176.300 -0.208 0.000 1.042 121 D CA -0.092 53.873 54.000 -0.059 0.000 0.847 121 D CB 0.741 41.569 40.800 0.046 0.000 1.186 121 D HN 0.221 nan 8.370 nan 0.000 0.461 122 Y N 0.431 120.800 120.300 0.114 0.000 2.499 122 Y HA 0.429 4.978 4.550 -0.002 0.000 0.347 122 Y C -0.187 175.776 175.900 0.105 0.000 0.987 122 Y CA -1.096 57.084 58.100 0.134 0.000 1.044 122 Y CB 1.296 39.913 38.460 0.262 0.000 1.245 122 Y HN 0.127 nan 8.280 nan 0.000 0.461 123 L N 4.680 126.016 121.223 0.189 0.000 2.319 123 L HA 0.291 4.630 4.340 -0.002 0.000 0.280 123 L C -0.796 176.094 176.870 0.033 0.000 1.099 123 L CA -0.155 54.736 54.840 0.084 0.000 0.828 123 L CB 0.167 42.248 42.059 0.038 0.000 1.150 123 L HN 0.380 nan 8.230 nan 0.000 0.442 124 I N 2.489 123.008 120.570 -0.085 0.000 2.406 124 I HA 0.235 4.404 4.170 -0.002 0.000 0.290 124 I C 0.167 175.988 176.117 -0.494 0.000 0.999 124 I CA -0.170 60.945 61.300 -0.309 0.000 1.124 124 I CB 1.653 39.380 38.000 -0.455 0.000 1.289 124 I HN 0.447 nan 8.210 nan 0.000 0.441 125 S N 5.803 121.257 115.700 -0.410 0.000 2.457 125 S HA 0.471 4.940 4.470 -0.002 0.000 0.289 125 S C -0.755 173.571 174.600 -0.456 0.000 1.163 125 S CA -0.290 57.694 58.200 -0.361 0.000 1.078 125 S CB 0.161 63.302 63.200 -0.098 0.000 0.987 125 S HN 0.335 nan 8.310 nan 0.000 0.482 126 Y N 4.812 125.019 120.300 -0.154 0.000 2.888 126 Y HA 0.263 4.812 4.550 -0.002 0.000 0.341 126 Y C 0.898 176.724 175.900 -0.123 0.000 1.241 126 Y CA -0.745 57.306 58.100 -0.081 0.000 1.440 126 Y CB 0.023 38.444 38.460 -0.065 0.000 1.517 126 Y HN 0.596 nan 8.280 nan 0.000 0.518 127 H N 1.938 121.058 119.070 0.083 0.000 2.848 127 H HA 0.049 4.604 4.556 -0.002 0.000 0.317 127 H C -0.279 175.153 175.328 0.174 0.000 1.046 127 H CA 0.018 56.126 56.048 0.100 0.000 1.470 127 H CB 0.821 30.616 29.762 0.054 0.000 1.483 127 H HN 0.536 nan 8.280 nan 0.000 0.548 128 D N 2.015 122.606 120.400 0.319 0.000 2.354 128 D HA 0.125 4.764 4.640 -0.002 0.000 0.247 128 D C 0.043 176.504 176.300 0.268 0.000 1.138 128 D CA -0.130 54.081 54.000 0.352 0.000 0.958 128 D CB 1.163 42.247 40.800 0.474 0.000 1.144 128 D HN 0.419 nan 8.370 nan 0.000 0.458 129 c N 1.211 119.937 118.600 0.209 0.000 2.329 129 c HA 0.619 5.188 4.570 -0.002 0.000 0.329 129 c C 0.266 174.440 174.090 0.140 0.000 1.275 129 c CA -0.714 55.708 56.329 0.155 0.000 1.726 129 c CB 0.092 42.689 42.510 0.145 0.000 2.291 129 c HN 0.547 nan 8.230 nan 0.000 0.514 130 c N 0.843 119.513 118.600 0.117 0.000 2.913 130 c HA 0.905 5.474 4.570 -0.002 0.000 0.322 130 c C 1.138 175.252 174.090 0.040 0.000 1.292 130 c CA 0.448 56.842 56.329 0.109 0.000 1.649 130 c CB 0.846 43.441 42.510 0.142 0.000 2.139 130 c HN 1.285 nan 8.230 nan 0.000 0.475 131 G N 1.198 110.019 108.800 0.036 0.000 2.141 131 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.242 131 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.242 131 G C -0.372 174.492 174.900 -0.059 0.000 0.982 131 G CA 0.311 45.410 45.100 -0.001 0.000 0.662 131 G HN 0.749 nan 8.290 nan 0.000 0.527 132 K N 0.502 120.841 120.400 -0.102 0.000 2.435 132 K HA 0.595 4.914 4.320 -0.002 0.000 0.251 132 K C 0.695 177.276 176.600 -0.031 0.000 0.954 132 K CA -0.244 55.941 56.287 -0.170 0.000 0.820 132 K CB 1.723 33.917 32.500 -0.510 0.000 1.292 132 K HN 0.250 nan 8.250 nan 0.000 0.436 133 T N -1.100 113.454 114.554 0.000 0.000 2.748 133 T HA 0.275 4.624 4.350 -0.002 0.000 0.304 133 T C 0.558 175.318 174.700 0.100 0.000 1.041 133 T CA -0.882 61.249 62.100 0.052 0.000 1.033 133 T CB 0.626 69.507 68.868 0.022 0.000 0.995 133 T HN 0.604 nan 8.240 nan 0.000 0.536 134 A N 0.176 123.024 122.820 0.047 0.000 2.566 134 A HA 0.166 4.484 4.320 -0.002 0.000 0.245 134 A C 1.870 179.249 177.584 -0.342 0.000 1.056 134 A CA -0.101 51.896 52.037 -0.065 0.000 0.757 134 A CB -0.898 18.140 19.000 0.064 0.000 0.979 134 A HN 1.170 nan 8.150 nan 0.000 0.508 135 c N 2.609 120.816 118.600 -0.655 0.000 2.413 135 c HA 0.178 4.747 4.570 -0.002 0.000 0.276 135 c C 2.227 175.844 174.090 -0.788 0.000 1.248 135 c CA 1.679 57.590 56.329 -0.696 0.000 1.742 135 c CB -1.599 40.414 42.510 -0.828 0.000 2.017 135 c HN 2.184 nan 8.230 nan 0.000 0.481 136 G N 0.327 108.176 108.800 -1.584 0.000 2.179 136 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.260 136 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.260 136 G C 0.090 174.693 174.900 -0.497 0.000 0.977 136 G CA 0.570 45.053 45.100 -1.027 0.000 0.641 136 G HN 0.718 nan 8.290 nan 0.000 0.533 137 R N -1.649 118.606 120.500 -0.409 0.000 2.637 137 R HA 0.625 4.964 4.340 -0.002 0.000 0.291 137 R C 0.871 177.215 176.300 0.073 0.000 0.963 137 R CA -0.095 55.943 56.100 -0.103 0.000 0.901 137 R CB 1.326 31.556 30.300 -0.116 0.000 1.160 137 R HN 0.633 nan 8.270 nan 0.000 0.457 138 c N 1.990 120.639 118.600 0.082 0.000 4.056 138 c HA -0.141 4.428 4.570 -0.002 0.000 0.302 138 c C 0.557 174.741 174.090 0.157 0.000 1.356 138 c CA 0.469 56.853 56.329 0.091 0.000 2.074 138 c CB -2.320 40.215 42.510 0.040 0.000 1.328 138 c HN 0.784 nan 8.230 nan 0.000 0.684 139 Q N -0.063 119.870 119.800 0.222 0.000 2.297 139 Q HA 0.446 4.785 4.340 -0.002 0.000 0.267 139 Q C -0.024 175.973 176.000 -0.005 0.000 1.006 139 Q CA 0.275 56.152 55.803 0.123 0.000 0.896 139 Q CB 0.507 29.337 28.738 0.154 0.000 1.186 139 Q HN 0.804 nan 8.270 nan 0.000 0.392 140 c N 3.609 122.155 118.600 -0.089 0.000 2.614 140 c HA 0.507 5.076 4.570 -0.002 0.000 0.320 140 c C -0.013 174.000 174.090 -0.130 0.000 1.200 140 c CA -0.815 55.464 56.329 -0.084 0.000 1.700 140 c CB 1.451 43.911 42.510 -0.083 0.000 2.275 140 c HN 0.962 nan 8.230 nan 0.000 0.492 141 N N 0.693 119.335 118.700 -0.097 0.000 2.687 141 N HA 0.233 4.972 4.740 -0.002 0.000 0.275 141 N C -0.905 174.554 175.510 -0.085 0.000 1.789 141 N CA 0.064 53.045 53.050 -0.114 0.000 0.806 141 N CB 0.596 39.023 38.487 -0.101 0.000 1.256 141 N HN 0.736 nan 8.380 nan 0.000 0.500 142 T N 0.433 114.933 114.554 -0.090 0.000 2.907 142 T HA 0.347 4.695 4.350 -0.002 0.000 0.284 142 T C 0.518 175.174 174.700 -0.073 0.000 1.004 142 T CA -0.359 61.708 62.100 -0.055 0.000 1.063 142 T CB 1.648 70.506 68.868 -0.017 0.000 0.992 142 T HN 0.135 nan 8.240 nan 0.000 0.483 143 Q N 0.722 120.500 119.800 -0.037 0.000 2.084 143 Q HA 0.148 4.487 4.340 -0.002 0.000 0.230 143 Q C -0.153 175.847 176.000 0.000 0.000 0.806 143 Q CA -0.136 55.648 55.803 -0.032 0.000 1.083 143 Q CB 0.621 29.342 28.738 -0.028 0.000 1.208 143 Q HN 0.605 nan 8.270 nan 0.000 0.462 144 T N 1.965 116.530 114.554 0.018 0.000 2.793 144 T HA 0.086 4.435 4.350 -0.002 0.000 0.289 144 T C 0.784 175.516 174.700 0.053 0.000 0.956 144 T CA 0.308 62.434 62.100 0.043 0.000 1.177 144 T CB 0.128 69.037 68.868 0.069 0.000 0.897 144 T HN 0.348 nan 8.240 nan 0.000 0.533 145 R N 0.043 120.570 120.500 0.046 0.000 3.989 145 R HA -0.144 4.194 4.340 -0.002 0.000 0.377 145 R C 0.333 176.662 176.300 0.048 0.000 1.158 145 R CA 0.719 56.849 56.100 0.051 0.000 1.035 145 R CB -0.887 29.452 30.300 0.066 0.000 1.557 145 R HN 0.655 nan 8.270 nan 0.000 0.551 146 E N 1.697 121.918 120.200 0.035 0.000 2.373 146 E HA 0.144 4.492 4.350 -0.002 0.000 0.267 146 E C -0.196 176.421 176.600 0.029 0.000 1.032 146 E CA 0.281 56.701 56.400 0.033 0.000 0.889 146 E CB 0.635 30.340 29.700 0.007 0.000 0.984 146 E HN 0.047 nan 8.360 nan 0.000 0.425 147 R N 3.276 123.793 120.500 0.029 0.000 2.867 147 R HA 0.506 4.845 4.340 -0.002 0.000 0.268 147 R C -2.313 173.903 176.300 -0.140 0.000 1.014 147 R CA -2.200 53.868 56.100 -0.054 0.000 0.946 147 R CB 0.840 31.099 30.300 -0.067 0.000 1.208 147 R HN 0.408 nan 8.270 nan 0.000 0.477 148 P HA 0.091 nan 4.420 nan 0.000 0.275 148 P C 0.776 177.522 177.300 -0.924 0.000 1.270 148 P CA -0.102 62.570 63.100 -0.712 0.000 0.791 148 P CB 0.342 31.637 31.700 -0.674 0.000 1.089 149 G N -0.678 107.548 108.800 -0.958 0.000 2.559 149 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.216 149 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.216 149 G C 0.868 175.717 174.900 -0.086 0.000 1.126 149 G CA 0.479 45.342 45.100 -0.395 0.000 0.778 149 G HN 0.629 nan 8.290 nan 0.000 0.543 150 Y N -0.299 119.968 120.300 -0.055 0.000 2.616 150 Y HA 0.344 4.894 4.550 -0.001 0.000 0.296 150 Y C 0.778 176.713 175.900 0.058 0.000 1.154 150 Y CA -0.383 57.712 58.100 -0.009 0.000 1.325 150 Y CB -0.091 38.354 38.460 -0.025 0.000 1.007 150 Y HN 0.201 nan 8.280 nan 0.000 0.542 151 E N 0.311 120.461 120.200 -0.083 0.000 3.167 151 E HA 0.111 4.459 4.350 -0.002 0.000 0.212 151 E C -0.207 176.485 176.600 0.154 0.000 1.143 151 E CA -0.445 56.003 56.400 0.080 0.000 1.002 151 E CB -0.049 29.660 29.700 0.015 0.000 1.315 151 E HN 0.257 nan 8.360 nan 0.000 0.422 152 F N 0.455 120.420 119.950 0.025 0.000 2.171 152 F HA -0.087 4.439 4.527 -0.003 0.000 0.300 152 F C 1.108 176.888 175.800 -0.034 0.000 1.090 152 F CA 1.097 59.062 58.000 -0.059 0.000 1.293 152 F CB 0.107 38.988 39.000 -0.200 0.000 1.013 152 F HN 0.320 nan 8.300 nan 0.000 0.486 153 F N -0.386 119.685 119.950 0.201 0.000 2.804 153 F HA 0.094 4.619 4.527 -0.002 0.000 0.303 153 F C 1.428 177.203 175.800 -0.041 0.000 1.154 153 F CA 0.364 58.344 58.000 -0.034 0.000 1.401 153 F CB -0.424 38.522 39.000 -0.090 0.000 1.106 153 F HN -0.108 nan 8.300 nan 0.000 0.568 154 L N -1.116 120.192 121.223 0.141 0.000 2.728 154 L HA 0.164 4.503 4.340 -0.002 0.000 0.238 154 L C -0.185 176.756 176.870 0.118 0.000 1.143 154 L CA -0.093 54.810 54.840 0.106 0.000 0.937 154 L CB -0.211 41.902 42.059 0.091 0.000 1.225 154 L HN 0.042 nan 8.230 nan 0.000 0.507 155 H N 0.929 119.998 119.070 -0.002 0.000 2.466 155 H HA 0.261 4.816 4.556 -0.001 0.000 0.338 155 H C 0.398 175.729 175.328 0.006 0.000 1.091 155 H CA -0.854 55.168 56.048 -0.044 0.000 1.207 155 H CB 1.077 30.782 29.762 -0.095 0.000 1.466 155 H HN 0.042 nan 8.280 nan 0.000 0.493 156 N N 2.259 120.706 118.700 -0.423 0.000 2.200 156 N HA 0.012 4.751 4.740 -0.002 0.000 0.224 156 N C -0.623 174.543 175.510 -0.573 0.000 1.179 156 N CA -0.247 52.573 53.050 -0.385 0.000 0.877 156 N CB 0.375 38.715 38.487 -0.245 0.000 1.072 156 N HN 0.431 nan 8.380 nan 0.000 0.519 157 D N 0.574 120.405 120.400 -0.947 0.000 2.336 157 D HA 0.071 4.710 4.640 -0.002 0.000 0.228 157 D C 0.443 176.437 176.300 -0.510 0.000 1.120 157 D CA 0.107 53.755 54.000 -0.587 0.000 0.839 157 D CB 0.749 41.369 40.800 -0.300 0.000 0.932 157 D HN 0.330 nan 8.370 nan 0.000 0.509 158 V N -1.869 117.643 119.914 -0.670 0.000 3.046 158 V HA 0.507 4.626 4.120 -0.002 0.000 0.316 158 V C -0.036 175.623 176.094 -0.725 0.000 1.104 158 V CA -1.302 60.633 62.300 -0.608 0.000 1.006 158 V CB 2.035 33.453 31.823 -0.675 0.000 1.058 158 V HN -0.244 nan 8.190 nan 0.000 0.440 159 N N 1.177 119.529 118.700 -0.580 0.000 2.415 159 N HA 0.252 4.990 4.740 -0.002 0.000 0.246 159 N C -0.020 175.218 175.510 -0.454 0.000 1.078 159 N CA -0.368 52.412 53.050 -0.451 0.000 0.942 159 N CB 0.294 38.640 38.487 -0.234 0.000 1.140 159 N HN 0.875 nan 8.380 nan 0.000 0.501 160 W N 2.106 123.314 121.300 -0.153 0.000 2.961 160 W HA 0.065 4.723 4.660 -0.003 0.000 0.240 160 W C 1.347 177.889 176.519 0.038 0.000 1.305 160 W CA -0.436 56.864 57.345 -0.075 0.000 1.465 160 W CB 0.161 29.562 29.460 -0.098 0.000 1.135 160 W HN 0.558 nan 8.180 nan 0.000 0.688 161 c N 0.958 119.691 118.600 0.222 0.000 2.576 161 c HA -0.076 4.493 4.570 -0.002 0.000 0.267 161 c C 2.672 176.847 174.090 0.141 0.000 1.364 161 c CA 0.367 56.824 56.329 0.214 0.000 1.723 161 c CB -1.795 40.861 42.510 0.243 0.000 1.778 161 c HN 0.526 nan 8.230 nan 0.000 0.572 162 M N 0.481 120.129 119.600 0.080 0.000 2.267 162 M HA -0.075 4.404 4.480 -0.002 0.000 0.263 162 M C 1.715 178.068 176.300 0.089 0.000 1.063 162 M CA 2.404 57.728 55.300 0.040 0.000 1.090 162 M CB -0.417 32.156 32.600 -0.044 0.000 1.392 162 M HN 0.208 nan 8.290 nan 0.000 0.422 163 A N 0.362 123.267 122.820 0.142 0.000 2.348 163 A HA 0.290 4.609 4.320 -0.002 0.000 0.224 163 A C 0.418 178.075 177.584 0.122 0.000 1.227 163 A CA -0.516 51.605 52.037 0.139 0.000 0.885 163 A CB -0.325 18.784 19.000 0.182 0.000 0.933 163 A HN 0.573 nan 8.150 nan 0.000 0.506 164 N N 0.091 118.865 118.700 0.123 0.000 2.399 164 N HA -0.006 4.733 4.740 -0.002 0.000 0.250 164 N C 0.778 176.336 175.510 0.080 0.000 1.272 164 N CA 0.023 53.137 53.050 0.106 0.000 0.928 164 N CB 0.652 39.208 38.487 0.115 0.000 1.158 164 N HN 0.462 nan 8.380 nan 0.000 0.463 165 E N 0.564 120.804 120.200 0.066 0.000 2.085 165 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 165 E C 0.070 176.698 176.600 0.046 0.000 0.994 165 E CA 1.047 57.477 56.400 0.050 0.000 0.801 165 E CB 0.207 29.932 29.700 0.040 0.000 0.743 165 E HN 0.414 nan 8.360 nan 0.000 0.453 166 N N -0.488 118.241 118.700 0.050 0.000 2.399 166 N HA 0.032 4.770 4.740 -0.002 0.000 0.280 166 N C -0.184 175.367 175.510 0.069 0.000 1.008 166 N CA 0.049 53.129 53.050 0.049 0.000 0.894 166 N CB 1.770 40.277 38.487 0.034 0.000 1.273 166 N HN -0.024 nan 8.380 nan 0.000 0.486 167 S N 0.974 116.717 115.700 0.071 0.000 2.593 167 S HA 0.028 4.497 4.470 -0.002 0.000 0.217 167 S C 0.499 175.169 174.600 0.116 0.000 0.966 167 S CA -0.181 58.074 58.200 0.091 0.000 0.914 167 S CB -0.316 62.925 63.200 0.068 0.000 0.776 167 S HN 0.485 nan 8.310 nan 0.000 0.523 168 T N 3.863 118.478 114.554 0.102 0.000 2.867 168 T HA 0.181 4.530 4.350 -0.002 0.000 0.297 168 T C -0.522 174.288 174.700 0.184 0.000 0.989 168 T CA -0.042 62.133 62.100 0.124 0.000 1.159 168 T CB -0.177 68.738 68.868 0.078 0.000 0.928 168 T HN 0.367 nan 8.240 nan 0.000 0.538 169 F N 3.680 123.688 119.950 0.098 0.000 2.420 169 F HA 0.345 4.871 4.527 -0.001 0.000 0.352 169 F C 0.851 176.781 175.800 0.216 0.000 1.108 169 F CA -0.760 57.319 58.000 0.132 0.000 1.162 169 F CB 0.764 39.816 39.000 0.087 0.000 1.118 169 F HN 0.722 nan 8.300 nan 0.000 0.510 170 H N 4.920 123.559 119.070 -0.719 0.000 2.367 170 H HA 0.307 4.861 4.556 -0.002 0.000 0.304 170 H C -0.074 174.823 175.328 -0.717 0.000 1.023 170 H CA 1.200 56.913 56.048 -0.559 0.000 1.342 170 H CB 0.472 30.081 29.762 -0.254 0.000 1.486 170 H HN 0.706 nan 8.280 nan 0.000 0.596 171 c N -1.684 116.445 118.600 -0.785 0.000 3.295 171 c HA 0.716 5.285 4.570 -0.002 0.000 0.341 171 c C -0.831 173.265 174.090 0.010 0.000 1.418 171 c CA -0.683 55.411 56.329 -0.392 0.000 1.240 171 c CB 1.378 43.710 42.510 -0.297 0.000 1.562 171 c HN 0.401 nan 8.230 nan 0.000 0.457 172 T N 1.958 116.616 114.554 0.172 0.000 2.841 172 T HA 0.748 5.096 4.350 -0.002 0.000 0.283 172 T C 0.159 174.960 174.700 0.168 0.000 1.000 172 T CA -0.029 62.219 62.100 0.247 0.000 0.977 172 T CB 1.587 70.595 68.868 0.233 0.000 0.979 172 T HN 1.155 nan 8.240 nan 0.000 0.446 173 T N -0.258 114.420 114.554 0.206 0.000 2.927 173 T HA 0.663 5.011 4.350 -0.002 0.000 0.281 173 T C -0.219 174.623 174.700 0.237 0.000 0.998 173 T CA -0.835 61.374 62.100 0.181 0.000 1.019 173 T CB 1.118 70.072 68.868 0.144 0.000 1.061 173 T HN 0.324 nan 8.240 nan 0.000 0.518 174 S N 1.135 116.947 115.700 0.187 0.000 2.653 174 S HA 0.483 4.952 4.470 -0.002 0.000 0.272 174 S C -0.674 173.896 174.600 -0.050 0.000 1.221 174 S CA -0.729 57.525 58.200 0.090 0.000 1.149 174 S CB 0.761 64.162 63.200 0.334 0.000 1.029 174 S HN 0.680 nan 8.310 nan 0.000 0.481 175 V N 4.458 124.300 119.914 -0.120 0.000 2.370 175 V HA 0.334 4.453 4.120 -0.002 0.000 0.283 175 V C 0.061 176.082 176.094 -0.122 0.000 1.023 175 V CA -0.867 61.387 62.300 -0.076 0.000 0.857 175 V CB 1.521 33.339 31.823 -0.008 0.000 0.985 175 V HN 0.685 nan 8.190 nan 0.000 0.443 176 L N 6.651 127.816 121.223 -0.097 0.000 2.500 176 L HA 0.193 4.531 4.340 -0.002 0.000 0.272 176 L C 0.824 177.691 176.870 -0.004 0.000 1.149 176 L CA 1.006 55.809 54.840 -0.062 0.000 0.897 176 L CB 1.238 43.267 42.059 -0.051 0.000 1.178 176 L HN 0.537 nan 8.230 nan 0.000 0.473 177 V N 5.539 125.466 119.914 0.022 0.000 2.436 177 V HA 0.413 4.532 4.120 -0.002 0.000 0.240 177 V C 1.137 177.280 176.094 0.082 0.000 1.040 177 V CA 1.063 63.384 62.300 0.034 0.000 1.052 177 V CB -0.055 31.775 31.823 0.012 0.000 0.707 177 V HN 0.997 nan 8.190 nan 0.000 0.469 178 G N -1.406 107.485 108.800 0.152 0.000 2.321 178 G HA2 0.400 4.359 3.960 -0.002 0.000 0.296 178 G HA3 0.400 4.359 3.960 -0.002 0.000 0.296 178 G C -1.413 173.605 174.900 0.197 0.000 1.287 178 G CA -0.811 44.405 45.100 0.194 0.000 0.846 178 G HN 0.102 nan 8.290 nan 0.000 0.508 179 L N 0.000 121.218 121.223 -0.009 0.000 2.949 179 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 179 L CA 0.000 54.654 54.840 -0.309 0.000 0.813 179 L CB 0.000 41.863 42.059 -0.327 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502