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 2iup_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 0.000 176.476 176.600 -0.206 0.000 1.382 71 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 71 E CB 0.000 29.706 29.700 0.011 0.000 0.812 72 V N 0.268 119.938 119.914 -0.407 0.000 2.913 72 V HA 0.059 -17.479 4.120 -36.096 0.000 0.260 72 V C 1.189 177.247 176.094 -0.060 0.000 1.098 72 V CA 1.728 63.680 62.300 -0.579 0.000 1.121 72 V CB -0.676 30.845 31.823 -0.503 0.000 0.714 72 V HN 0.140 nan 8.190 nan 0.000 0.487 73 N N 1.024 119.708 118.700 -0.026 0.000 2.398 73 N HA 0.112 -16.806 4.740 -36.096 0.000 0.188 73 N C 0.748 176.303 175.510 0.075 0.000 1.122 73 N CA 0.844 53.915 53.050 0.035 0.000 0.866 73 N CB 0.226 38.717 38.487 0.006 0.000 0.970 73 N HN 0.637 nan 8.380 nan 0.000 0.462 74 S N -0.716 115.055 115.700 0.118 0.000 2.541 74 S HA 0.174 -17.014 4.470 -36.096 0.000 0.283 74 S C 1.425 176.169 174.600 0.241 0.000 1.196 74 S CA -0.702 57.586 58.200 0.145 0.000 1.062 74 S CB 0.754 64.033 63.200 0.132 0.000 1.009 74 S HN 0.290 nan 8.310 nan 0.000 0.502 75 c N 2.811 121.509 118.600 0.164 0.000 2.419 75 c HA -0.009 -17.097 4.570 -36.096 0.000 0.283 75 c C 1.823 176.032 174.090 0.199 0.000 1.373 75 c CA 0.338 56.764 56.329 0.163 0.000 1.781 75 c CB -1.236 41.319 42.510 0.074 0.000 1.886 75 c HN 0.833 nan 8.230 nan 0.000 0.520 76 D N -0.893 119.616 120.400 0.182 0.000 2.363 76 D HA -0.017 -17.035 4.640 -36.096 0.000 0.220 76 D C 0.570 176.995 176.300 0.208 0.000 0.994 76 D CA 0.168 54.267 54.000 0.165 0.000 0.890 76 D CB -0.379 40.500 40.800 0.132 0.000 0.906 76 D HN 0.665 nan 8.370 nan 0.000 0.530 77 Y N 2.098 122.457 120.300 0.099 0.000 2.717 77 Y HA -0.136 -17.245 4.550 -36.099 0.000 0.330 77 Y C 1.786 177.654 175.900 -0.054 0.000 1.217 77 Y CA -0.762 57.337 58.100 -0.002 0.000 1.506 77 Y CB 0.554 38.917 38.460 -0.162 0.000 1.268 77 Y HN 0.083 nan 8.280 nan 0.000 0.561 78 W N 5.977 126.899 121.300 -0.630 0.000 2.342 78 W HA -0.199 -17.193 4.660 -36.090 0.000 0.297 78 W C 0.868 177.144 176.519 -0.405 0.000 1.213 78 W CA 1.454 58.542 57.345 -0.428 0.000 1.251 78 W CB -0.557 28.671 29.460 -0.387 0.000 1.136 78 W HN 0.615 nan 8.180 nan 0.000 0.526 79 R N -0.051 119.457 120.500 -1.652 0.000 2.285 79 R HA -0.098 -17.416 4.340 -36.096 0.000 0.213 79 R C 1.044 177.160 176.300 -0.307 0.000 1.068 79 R CA 0.940 56.297 56.100 -1.239 0.000 1.004 79 R CB -0.524 29.001 30.300 -1.291 0.000 0.873 79 R HN 0.253 nan 8.270 nan 0.000 0.467 80 H N -0.373 118.637 119.070 -0.100 0.000 2.610 80 H HA 0.049 -17.054 4.556 -36.097 0.000 0.302 80 H C 1.693 177.050 175.328 0.048 0.000 1.063 80 H CA -0.634 55.471 56.048 0.095 0.000 1.159 80 H CB -0.414 29.410 29.762 0.103 0.000 1.427 80 H HN 0.339 nan 8.280 nan 0.000 0.553 81 c N -1.042 117.670 118.600 0.187 0.000 2.472 81 c HA 0.428 -16.660 4.570 -36.096 0.000 0.278 81 c C 1.826 175.939 174.090 0.038 0.000 1.447 81 c CA 0.353 56.753 56.329 0.119 0.000 1.773 81 c CB -0.802 41.799 42.510 0.151 0.000 1.793 81 c HN 0.474 nan 8.230 nan 0.000 0.544 82 A N 0.194 122.972 122.820 -0.070 0.000 2.643 82 A HA 0.591 -16.747 4.320 -36.096 0.000 0.295 82 A C 0.025 177.182 177.584 -0.713 0.000 1.065 82 A CA -0.053 51.806 52.037 -0.296 0.000 0.986 82 A CB -0.119 18.807 19.000 -0.123 0.000 1.212 82 A HN 0.318 nan 8.150 nan 0.000 0.516 83 V N 1.578 121.136 119.914 -0.592 0.000 2.488 83 V HA 0.237 -17.301 4.120 -36.096 0.000 0.277 83 V C -0.410 175.488 176.094 -0.326 0.000 1.046 83 V CA 0.010 61.995 62.300 -0.525 0.000 0.986 83 V CB 1.252 32.894 31.823 -0.302 0.000 0.989 83 V HN 0.510 nan 8.190 nan 0.000 0.475 84 D N 3.873 124.083 120.400 -0.318 0.000 2.446 84 D HA 0.636 -16.381 4.640 -36.096 0.000 0.251 84 D C 0.074 176.179 176.300 -0.326 0.000 1.137 84 D CA 0.645 54.470 54.000 -0.291 0.000 0.890 84 D CB 0.911 41.535 40.800 -0.293 0.000 1.071 84 D HN 0.824 nan 8.370 nan 0.000 0.528 85 G N 1.470 110.079 108.800 -0.319 0.000 2.352 85 G HA2 0.143 -17.555 3.960 -36.096 0.000 0.283 85 G HA3 0.143 -17.555 3.960 -36.096 0.000 0.283 85 G C -1.361 173.345 174.900 -0.323 0.000 1.308 85 G CA -1.044 43.849 45.100 -0.345 0.000 0.892 85 G HN 0.184 nan 8.290 nan 0.000 0.504 86 F N 0.872 120.933 119.950 0.186 0.000 2.410 86 F HA 0.555 -16.573 4.527 -36.091 0.000 0.348 86 F C 1.161 176.925 175.800 -0.059 0.000 1.106 86 F CA -0.729 57.272 58.000 0.002 0.000 1.163 86 F CB 1.218 40.166 39.000 -0.087 0.000 1.129 86 F HN 0.179 nan 8.300 nan 0.000 0.516 87 L N 3.391 124.646 121.223 0.053 0.000 2.477 87 L HA -0.013 -17.331 4.340 -36.096 0.000 0.272 87 L C 0.878 177.737 176.870 -0.018 0.000 1.157 87 L CA -0.413 54.396 54.840 -0.051 0.000 0.889 87 L CB 0.336 42.320 42.059 -0.124 0.000 1.158 87 L HN 0.943 nan 8.230 nan 0.000 0.473 88 c N 0.623 119.216 118.600 -0.011 0.000 2.410 88 c HA -0.157 -17.245 4.570 -36.096 0.000 0.281 88 c C 2.772 176.858 174.090 -0.007 0.000 1.318 88 c CA 1.247 57.567 56.329 -0.015 0.000 1.776 88 c CB -0.918 41.605 42.510 0.022 0.000 1.942 88 c HN 1.035 nan 8.230 nan 0.000 0.508 89 S N -1.109 114.593 115.700 0.003 0.000 2.474 89 S HA -0.119 -17.307 4.470 -36.096 0.000 0.235 89 S C 1.241 175.836 174.600 -0.009 0.000 0.997 89 S CA 1.396 59.597 58.200 0.003 0.000 0.949 89 S CB -0.729 62.478 63.200 0.012 0.000 0.766 89 S HN 0.713 nan 8.310 nan 0.000 0.517 90 c N 0.403 118.994 118.600 -0.015 0.000 2.697 90 c HA 0.373 -16.715 4.570 -36.096 0.000 0.267 90 c C 1.536 175.603 174.090 -0.039 0.000 1.278 90 c CA -0.648 55.668 56.329 -0.021 0.000 1.708 90 c CB -1.618 40.883 42.510 -0.014 0.000 1.860 90 c HN 0.684 nan 8.230 nan 0.000 0.589 91 c N 0.635 119.208 118.600 -0.044 0.000 2.863 91 c HA 0.504 -16.584 4.570 -36.096 0.000 0.284 91 c C 1.833 175.928 174.090 0.007 0.000 1.426 91 c CA 0.355 56.650 56.329 -0.056 0.000 1.782 91 c CB -1.439 40.975 42.510 -0.159 0.000 2.554 91 c HN 0.764 nan 8.230 nan 0.000 0.566 92 G N 0.793 109.594 108.800 0.002 0.000 2.176 92 G HA2 -0.068 -17.766 3.960 -36.096 0.000 0.253 92 G HA3 -0.068 -17.766 3.960 -36.096 0.000 0.253 92 G C 0.361 175.270 174.900 0.014 0.000 0.979 92 G CA 0.197 45.303 45.100 0.010 0.000 0.641 92 G HN 0.795 nan 8.290 nan 0.000 0.530 93 G N -1.133 107.677 108.800 0.017 0.000 2.857 93 G HA2 0.924 -16.773 3.960 -36.096 0.000 0.217 93 G HA3 0.924 -16.773 3.960 -36.096 0.000 0.217 93 G C 0.214 175.120 174.900 0.009 0.000 1.357 93 G CA 0.906 46.017 45.100 0.017 0.000 1.033 93 G HN 1.423 nan 8.290 nan 0.000 0.571 94 T N -5.019 109.542 114.554 0.013 0.000 2.742 94 T HA 0.442 -16.865 4.350 -36.096 0.000 0.282 94 T C 1.206 175.923 174.700 0.029 0.000 1.025 94 T CA 0.450 62.557 62.100 0.011 0.000 1.020 94 T CB 1.043 69.911 68.868 0.001 0.000 1.317 94 T HN 0.247 nan 8.240 nan 0.000 0.538 95 T N 1.231 115.806 114.554 0.034 0.000 2.881 95 T HA 0.001 -17.307 4.350 -36.096 0.000 0.270 95 T C 1.539 176.271 174.700 0.053 0.000 1.068 95 T CA 1.830 63.974 62.100 0.073 0.000 1.131 95 T CB -0.629 68.282 68.868 0.072 0.000 0.871 95 T HN 0.961 nan 8.240 nan 0.000 0.479 96 T N -0.225 114.342 114.554 0.022 0.000 3.231 96 T HA 0.319 -16.989 4.350 -36.096 0.000 0.292 96 T C 0.219 174.918 174.700 -0.003 0.000 1.001 96 T CA -0.441 61.661 62.100 0.004 0.000 0.920 96 T CB 0.126 68.986 68.868 -0.013 0.000 1.140 96 T HN 0.395 nan 8.240 nan 0.000 0.525 97 T N -0.854 113.705 114.554 0.010 0.000 2.952 97 T HA 0.564 -16.744 4.350 -36.096 0.000 0.305 97 T C -0.234 174.479 174.700 0.022 0.000 1.064 97 T CA -0.677 61.427 62.100 0.007 0.000 1.008 97 T CB 0.790 69.658 68.868 0.000 0.000 1.078 97 T HN 0.214 nan 8.240 nan 0.000 0.459 98 c N 4.171 122.786 118.600 0.025 0.000 2.644 98 c HA 0.453 -16.635 4.570 -36.096 0.000 0.417 98 c C -1.778 172.334 174.090 0.037 0.000 1.304 98 c CA -0.568 55.787 56.329 0.043 0.000 2.035 98 c CB -0.272 42.263 42.510 0.041 0.000 2.673 98 c HN 0.712 nan 8.230 nan 0.000 0.602 99 P HA 0.105 nan 4.420 nan 0.000 0.266 99 P C -2.472 174.831 177.300 0.005 0.000 1.193 99 P CA -0.525 62.607 63.100 0.053 0.000 0.770 99 P CB -0.282 31.503 31.700 0.143 0.000 0.836 100 P HA -0.005 nan 4.420 nan 0.000 0.260 100 P C 0.959 178.222 177.300 -0.061 0.000 1.172 100 P CA 1.643 64.726 63.100 -0.029 0.000 0.760 100 P CB -0.149 31.536 31.700 -0.025 0.000 0.773 101 G N 1.938 110.703 108.800 -0.059 0.000 2.157 101 G HA2 -0.204 -17.901 3.960 -36.096 0.000 0.248 101 G HA3 -0.204 -17.901 3.960 -36.096 0.000 0.248 101 G C 0.179 175.013 174.900 -0.108 0.000 0.979 101 G CA 0.215 45.268 45.100 -0.078 0.000 0.650 101 G HN 0.801 nan 8.290 nan 0.000 0.529 102 S N -0.539 115.098 115.700 -0.104 0.000 2.537 102 S HA 0.801 -16.387 4.470 -36.096 0.000 0.301 102 S C -0.317 174.275 174.600 -0.014 0.000 1.092 102 S CA 0.074 58.221 58.200 -0.088 0.000 1.048 102 S CB 2.500 65.634 63.200 -0.111 0.000 1.053 102 S HN 0.521 nan 8.310 nan 0.000 0.501 103 T N 4.026 118.587 114.554 0.011 0.000 2.794 103 T HA 0.546 -16.761 4.350 -36.096 0.000 0.280 103 T C -2.778 171.962 174.700 0.066 0.000 0.987 103 T CA -1.349 60.770 62.100 0.033 0.000 0.993 103 T CB 1.292 70.181 68.868 0.034 0.000 0.939 103 T HN 0.474 nan 8.240 nan 0.000 0.449 104 P HA 0.128 nan 4.420 nan 0.000 0.268 104 P C -0.224 177.160 177.300 0.141 0.000 1.205 104 P CA -0.423 62.732 63.100 0.091 0.000 0.771 104 P CB 0.284 32.000 31.700 0.026 0.000 0.858 105 S N 3.208 119.042 115.700 0.224 0.000 2.545 105 S HA 0.282 -16.905 4.470 -36.096 0.000 0.275 105 S C -1.553 173.243 174.600 0.325 0.000 1.299 105 S CA -1.027 57.331 58.200 0.263 0.000 1.048 105 S CB 0.499 63.882 63.200 0.304 0.000 0.938 105 S HN 0.358 nan 8.310 nan 0.000 0.496 106 P HA 0.102 nan 4.420 nan 0.000 0.225 106 P C 0.516 177.959 177.300 0.239 0.000 1.156 106 P CA 0.501 63.733 63.100 0.220 0.000 0.787 106 P CB -0.257 31.532 31.700 0.149 0.000 0.802 107 I N -3.051 117.643 120.570 0.207 0.000 2.910 107 I HA 0.742 -16.746 4.170 -36.096 0.000 0.310 107 I C -0.199 175.825 176.117 -0.154 0.000 1.043 107 I CA -1.156 60.199 61.300 0.092 0.000 1.053 107 I CB 2.284 40.478 38.000 0.322 0.000 1.242 107 I HN -0.161 nan 8.210 nan 0.000 0.452 111 G N 2.157 111.062 108.800 0.175 0.000 2.453 111 G HA2 0.707 -16.991 3.960 -36.096 0.000 0.323 111 G HA3 0.707 -16.991 3.960 -36.096 0.000 0.323 111 G C -1.139 173.844 174.900 0.138 0.000 1.198 111 G CA -0.402 44.850 45.100 0.254 0.000 0.959 111 G HN 0.389 nan 8.290 nan 0.000 0.482 112 T N 0.774 115.413 114.554 0.141 0.000 2.788 112 T HA 0.435 -16.873 4.350 -36.096 0.000 0.296 112 T C -0.441 174.371 174.700 0.187 0.000 1.009 112 T CA -0.144 62.040 62.100 0.139 0.000 0.949 112 T CB 0.224 69.153 68.868 0.101 0.000 0.946 112 T HN 0.567 nan 8.240 nan 0.000 0.453 113 c N 2.737 121.493 118.600 0.260 0.000 2.493 113 c HA 0.503 -16.585 4.570 -36.096 0.000 0.326 113 c C 0.262 174.618 174.090 0.443 0.000 1.200 113 c CA -1.028 55.508 56.329 0.345 0.000 1.739 113 c CB 0.380 43.092 42.510 0.337 0.000 2.300 113 c HN 0.946 nan 8.230 nan 0.000 0.500 114 H N 2.427 121.648 119.070 0.251 0.000 2.668 114 H HA 0.264 -16.839 4.556 -36.098 0.000 0.303 114 H C 0.189 175.449 175.328 -0.114 0.000 1.074 114 H CA 0.402 56.500 56.048 0.084 0.000 1.406 114 H CB 0.457 30.230 29.762 0.018 0.000 1.442 114 H HN 0.643 nan 8.280 nan 0.000 0.482 115 N N 6.581 124.741 118.700 -0.902 0.000 2.408 115 N HA 0.069 -16.849 4.740 -36.096 0.000 0.257 115 N C -1.986 172.850 175.510 -1.123 0.000 1.064 115 N CA -2.034 50.113 53.050 -1.505 0.000 0.952 115 N CB 1.382 39.098 38.487 -1.285 0.000 1.093 115 N HN 0.506 nan 8.380 nan 0.000 0.490 116 P HA -0.040 nan 4.420 nan 0.000 0.233 116 P C 0.534 177.494 177.300 -0.566 0.000 1.167 116 P CA 0.968 63.708 63.100 -0.601 0.000 0.770 116 P CB 0.354 31.746 31.700 -0.512 0.000 0.837 117 H N 0.999 119.850 119.070 -0.365 0.000 2.344 117 H HA -0.016 -17.118 4.556 -36.097 0.000 0.307 117 H C 1.338 176.556 175.328 -0.182 0.000 1.057 117 H CA 1.784 57.698 56.048 -0.223 0.000 1.373 117 H CB -0.524 29.112 29.762 -0.211 0.000 1.421 117 H HN 0.302 nan 8.280 nan 0.000 0.532 118 D N -0.963 119.368 120.400 -0.115 0.000 2.369 118 D HA 0.096 -16.922 4.640 -36.096 0.000 0.211 118 D C 1.554 177.783 176.300 -0.118 0.000 1.077 118 D CA 0.657 54.610 54.000 -0.078 0.000 0.842 118 D CB 0.093 40.881 40.800 -0.021 0.000 0.947 118 D HN 0.416 nan 8.370 nan 0.000 0.509 119 G N 0.285 108.937 108.800 -0.248 0.000 2.162 119 G HA2 -0.328 -18.026 3.960 -36.096 0.000 0.260 119 G HA3 -0.328 -18.026 3.960 -36.096 0.000 0.260 119 G C 0.132 174.933 174.900 -0.165 0.000 0.976 119 G CA 0.496 45.477 45.100 -0.198 0.000 0.655 119 G HN 0.497 nan 8.290 nan 0.000 0.533 120 K N 0.250 120.514 120.400 -0.226 0.000 2.123 120 K HA 0.542 -16.796 4.320 -36.096 0.000 0.248 120 K C -0.829 175.658 176.600 -0.188 0.000 0.969 120 K CA -0.912 55.267 56.287 -0.180 0.000 0.882 120 K CB 0.885 33.240 32.500 -0.241 0.000 1.080 120 K HN 0.038 nan 8.250 nan 0.000 0.441 121 D N 0.820 121.127 120.400 -0.155 0.000 2.177 121 D HA 0.274 -16.744 4.640 -36.096 0.000 0.247 121 D C -1.002 175.193 176.300 -0.176 0.000 1.063 121 D CA 0.001 53.992 54.000 -0.015 0.000 0.867 121 D CB 0.708 41.538 40.800 0.050 0.000 1.168 121 D HN 0.241 nan 8.370 nan 0.000 0.445 122 Y N 0.185 120.566 120.300 0.134 0.000 2.499 122 Y HA 0.393 -16.717 4.550 -36.100 0.000 0.347 122 Y C 0.051 176.012 175.900 0.101 0.000 0.987 122 Y CA -1.009 57.175 58.100 0.139 0.000 1.044 122 Y CB 1.373 39.987 38.460 0.256 0.000 1.245 122 Y HN 0.082 nan 8.280 nan 0.000 0.461 123 L N 4.753 126.090 121.223 0.189 0.000 2.313 123 L HA 0.292 -17.026 4.340 -36.096 0.000 0.282 123 L C -0.762 176.123 176.870 0.024 0.000 1.092 123 L CA -0.176 54.713 54.840 0.081 0.000 0.831 123 L CB 0.137 42.217 42.059 0.036 0.000 1.159 123 L HN 0.389 nan 8.230 nan 0.000 0.442 124 I N 2.508 123.024 120.570 -0.089 0.000 2.378 124 I HA 0.214 -17.274 4.170 -36.096 0.000 0.291 124 I C 0.231 176.060 176.117 -0.480 0.000 0.992 124 I CA -0.129 60.981 61.300 -0.316 0.000 1.154 124 I CB 1.681 39.394 38.000 -0.477 0.000 1.315 124 I HN 0.454 nan 8.210 nan 0.000 0.448 125 S N 6.132 121.596 115.700 -0.393 0.000 2.429 125 S HA 0.440 -16.748 4.470 -36.096 0.000 0.302 125 S C -0.720 173.656 174.600 -0.374 0.000 1.115 125 S CA -0.332 57.676 58.200 -0.320 0.000 1.095 125 S CB 0.066 63.227 63.200 -0.065 0.000 0.987 125 S HN 0.333 nan 8.310 nan 0.000 0.474 126 Y N 5.196 125.414 120.300 -0.136 0.000 2.821 126 Y HA 0.244 -16.884 4.550 -36.130 0.000 0.331 126 Y C 1.103 176.946 175.900 -0.094 0.000 1.251 126 Y CA -0.661 57.399 58.100 -0.067 0.000 1.494 126 Y CB -0.050 38.370 38.460 -0.065 0.000 1.493 126 Y HN 0.597 nan 8.280 nan 0.000 0.496 127 H N 1.651 120.771 119.070 0.083 0.000 2.803 127 H HA 0.051 -17.018 4.556 -36.042 0.000 0.330 127 H C -0.327 175.109 175.328 0.181 0.000 1.057 127 H CA 0.015 56.125 56.048 0.103 0.000 1.458 127 H CB 0.919 30.713 29.762 0.055 0.000 1.470 127 H HN 0.515 nan 8.280 nan 0.000 0.560 128 D N 1.625 122.226 120.400 0.336 0.000 2.348 128 D HA 0.157 -16.861 4.640 -36.096 0.000 0.249 128 D C -0.117 176.334 176.300 0.253 0.000 1.110 128 D CA -0.157 54.053 54.000 0.352 0.000 0.967 128 D CB 1.150 42.230 40.800 0.468 0.000 1.139 128 D HN 0.402 nan 8.370 nan 0.000 0.466 129 c N 1.207 119.912 118.600 0.174 0.000 2.351 129 c HA 0.648 -16.440 4.570 -36.096 0.000 0.326 129 c C 0.114 174.266 174.090 0.103 0.000 1.272 129 c CA -0.653 55.750 56.329 0.124 0.000 1.650 129 c CB 0.093 42.672 42.510 0.115 0.000 2.257 129 c HN 0.558 nan 8.230 nan 0.000 0.505 130 c N 0.837 119.494 118.600 0.096 0.000 2.971 130 c HA 0.898 -16.189 4.570 -36.096 0.000 0.310 130 c C 1.063 175.172 174.090 0.032 0.000 1.285 130 c CA 0.420 56.806 56.329 0.095 0.000 1.593 130 c CB 0.929 43.519 42.510 0.132 0.000 2.076 130 c HN 1.280 nan 8.230 nan 0.000 0.472 131 G N 1.312 110.130 108.800 0.030 0.000 2.141 131 G HA2 -0.164 -17.861 3.960 -36.096 0.000 0.242 131 G HA3 -0.164 -17.861 3.960 -36.096 0.000 0.242 131 G C -0.405 174.458 174.900 -0.062 0.000 0.982 131 G CA 0.343 45.440 45.100 -0.005 0.000 0.662 131 G HN 0.745 nan 8.290 nan 0.000 0.527 132 K N 0.211 120.553 120.400 -0.097 0.000 2.482 132 K HA 0.598 -16.740 4.320 -36.096 0.000 0.257 132 K C 0.626 177.213 176.600 -0.021 0.000 0.969 132 K CA -0.262 55.928 56.287 -0.162 0.000 0.842 132 K CB 1.694 33.893 32.500 -0.502 0.000 1.359 132 K HN 0.231 nan 8.250 nan 0.000 0.441 133 T N -0.965 113.595 114.554 0.009 0.000 2.766 133 T HA 0.316 -16.992 4.350 -36.096 0.000 0.295 133 T C 0.540 175.312 174.700 0.120 0.000 1.024 133 T CA -0.883 61.256 62.100 0.065 0.000 1.018 133 T CB 0.673 69.560 68.868 0.031 0.000 1.002 133 T HN 0.611 nan 8.240 nan 0.000 0.532 134 A N 0.069 122.926 122.820 0.062 0.000 2.580 134 A HA 0.141 -17.197 4.320 -36.096 0.000 0.244 134 A C 1.859 179.248 177.584 -0.325 0.000 1.045 134 A CA -0.099 51.905 52.037 -0.055 0.000 0.761 134 A CB -0.863 18.169 19.000 0.054 0.000 0.962 134 A HN 1.162 nan 8.150 nan 0.000 0.512 135 c N 2.498 120.698 118.600 -0.667 0.000 2.429 135 c HA 0.218 -16.870 4.570 -36.096 0.000 0.277 135 c C 2.264 175.885 174.090 -0.781 0.000 1.262 135 c CA 1.701 57.604 56.329 -0.711 0.000 1.733 135 c CB -1.534 40.477 42.510 -0.830 0.000 2.010 135 c HN 2.169 nan 8.230 nan 0.000 0.483 136 G N 0.242 108.082 108.800 -1.599 0.000 2.176 136 G HA2 -0.232 -17.930 3.960 -36.096 0.000 0.253 136 G HA3 -0.232 -17.930 3.960 -36.096 0.000 0.253 136 G C 0.126 174.748 174.900 -0.464 0.000 0.979 136 G CA 0.513 44.977 45.100 -1.060 0.000 0.641 136 G HN 0.697 nan 8.290 nan 0.000 0.530 137 R N -1.353 118.931 120.500 -0.360 0.000 2.604 137 R HA 0.629 -16.689 4.340 -36.096 0.000 0.287 137 R C 0.984 177.359 176.300 0.125 0.000 0.970 137 R CA 0.041 56.106 56.100 -0.057 0.000 0.946 137 R CB 1.162 31.411 30.300 -0.084 0.000 1.127 137 R HN 0.669 nan 8.270 nan 0.000 0.473 138 c N 1.906 120.575 118.600 0.114 0.000 4.056 138 c HA -0.141 -17.228 4.570 -36.096 0.000 0.302 138 c C 0.537 174.716 174.090 0.150 0.000 1.356 138 c CA 0.388 56.779 56.329 0.104 0.000 2.074 138 c CB -2.436 40.105 42.510 0.052 0.000 1.328 138 c HN 0.790 nan 8.230 nan 0.000 0.684 139 Q N -0.102 119.818 119.800 0.200 0.000 2.289 139 Q HA 0.420 -16.898 4.340 -36.096 0.000 0.273 139 Q C 0.005 175.978 176.000 -0.045 0.000 1.029 139 Q CA 0.349 56.170 55.803 0.030 0.000 0.896 139 Q CB 0.468 29.215 28.738 0.015 0.000 1.182 139 Q HN 0.808 nan 8.270 nan 0.000 0.385 140 c N 3.693 122.222 118.600 -0.118 0.000 2.614 140 c HA 0.510 -16.577 4.570 -36.096 0.000 0.320 140 c C -0.040 173.965 174.090 -0.141 0.000 1.200 140 c CA -0.842 55.428 56.329 -0.099 0.000 1.700 140 c CB 1.379 43.834 42.510 -0.092 0.000 2.275 140 c HN 0.969 nan 8.230 nan 0.000 0.492 141 N N 0.770 119.405 118.700 -0.107 0.000 2.711 141 N HA 0.247 -16.670 4.740 -36.096 0.000 0.263 141 N C -0.910 174.546 175.510 -0.091 0.000 1.667 141 N CA 0.077 53.053 53.050 -0.123 0.000 0.785 141 N CB 0.596 39.016 38.487 -0.112 0.000 1.231 141 N HN 0.725 nan 8.380 nan 0.000 0.503 142 T N 0.538 115.034 114.554 -0.096 0.000 2.902 142 T HA 0.372 -16.935 4.350 -36.096 0.000 0.283 142 T C 0.392 175.045 174.700 -0.079 0.000 1.009 142 T CA -0.395 61.669 62.100 -0.060 0.000 1.051 142 T CB 1.668 70.522 68.868 -0.023 0.000 0.999 142 T HN 0.167 nan 8.240 nan 0.000 0.474 143 Q N 0.749 120.525 119.800 -0.041 0.000 2.055 143 Q HA 0.157 -17.161 4.340 -36.096 0.000 0.226 143 Q C -0.248 175.750 176.000 -0.003 0.000 0.805 143 Q CA -0.138 55.644 55.803 -0.036 0.000 1.072 143 Q CB 0.724 29.444 28.738 -0.030 0.000 1.219 143 Q HN 0.594 nan 8.270 nan 0.000 0.451 144 T N 1.617 116.180 114.554 0.015 0.000 2.817 144 T HA 0.131 -17.177 4.350 -36.096 0.000 0.295 144 T C 0.764 175.494 174.700 0.051 0.000 0.958 144 T CA 0.239 62.363 62.100 0.041 0.000 1.157 144 T CB 0.229 69.138 68.868 0.067 0.000 0.898 144 T HN 0.350 nan 8.240 nan 0.000 0.536 145 R N 0.172 120.699 120.500 0.044 0.000 3.989 145 R HA -0.144 -17.462 4.340 -36.096 0.000 0.377 145 R C 0.310 176.638 176.300 0.046 0.000 1.158 145 R CA 0.711 56.841 56.100 0.049 0.000 1.035 145 R CB -0.846 29.493 30.300 0.065 0.000 1.557 145 R HN 0.636 nan 8.270 nan 0.000 0.551 146 E N 1.619 121.839 120.200 0.033 0.000 2.373 146 E HA 0.132 -17.176 4.350 -36.096 0.000 0.267 146 E C -0.225 176.391 176.600 0.026 0.000 1.032 146 E CA 0.319 56.737 56.400 0.029 0.000 0.889 146 E CB 0.609 30.311 29.700 0.004 0.000 0.984 146 E HN 0.051 nan 8.360 nan 0.000 0.425 147 R N 3.324 123.840 120.500 0.025 0.000 2.867 147 R HA 0.502 -16.815 4.340 -36.096 0.000 0.268 147 R C -2.338 173.865 176.300 -0.161 0.000 1.014 147 R CA -2.202 53.864 56.100 -0.058 0.000 0.946 147 R CB 0.936 31.201 30.300 -0.058 0.000 1.208 147 R HN 0.402 nan 8.270 nan 0.000 0.477 148 P HA 0.095 nan 4.420 nan 0.000 0.275 148 P C 0.780 177.525 177.300 -0.926 0.000 1.270 148 P CA -0.118 62.517 63.100 -0.774 0.000 0.791 148 P CB 0.357 31.608 31.700 -0.749 0.000 1.089 149 G N -0.554 107.673 108.800 -0.956 0.000 2.559 149 G HA2 -0.231 -17.929 3.960 -36.096 0.000 0.216 149 G HA3 -0.231 -17.929 3.960 -36.096 0.000 0.216 149 G C 0.885 175.754 174.900 -0.050 0.000 1.126 149 G CA 0.523 45.418 45.100 -0.340 0.000 0.778 149 G HN 0.629 nan 8.290 nan 0.000 0.543 150 Y N -0.064 120.216 120.300 -0.034 0.000 2.616 150 Y HA 0.326 -16.773 4.550 -36.082 0.000 0.296 150 Y C 0.729 176.665 175.900 0.061 0.000 1.154 150 Y CA -0.483 57.620 58.100 0.004 0.000 1.325 150 Y CB -0.166 38.282 38.460 -0.019 0.000 1.007 150 Y HN 0.221 nan 8.280 nan 0.000 0.542 151 E N 0.319 120.497 120.200 -0.037 0.000 2.751 151 E HA 0.120 -17.188 4.350 -36.096 0.000 0.219 151 E C -0.216 176.475 176.600 0.152 0.000 1.060 151 E CA -0.463 56.001 56.400 0.107 0.000 0.893 151 E CB -0.039 29.699 29.700 0.062 0.000 1.300 151 E HN 0.253 nan 8.360 nan 0.000 0.433 152 F N 0.515 120.474 119.950 0.015 0.000 2.171 152 F HA -0.081 -17.049 4.527 -35.825 0.000 0.300 152 F C 1.062 176.834 175.800 -0.047 0.000 1.090 152 F CA 1.126 59.083 58.000 -0.072 0.000 1.293 152 F CB 0.130 38.995 39.000 -0.224 0.000 1.013 152 F HN 0.334 nan 8.300 nan 0.000 0.486 153 F N -0.510 119.557 119.950 0.195 0.000 2.797 153 F HA 0.115 -17.011 4.527 -36.088 0.000 0.302 153 F C 1.406 177.166 175.800 -0.067 0.000 1.130 153 F CA 0.313 58.285 58.000 -0.046 0.000 1.387 153 F CB -0.306 38.642 39.000 -0.087 0.000 1.107 153 F HN -0.121 nan 8.300 nan 0.000 0.577 154 L N -1.181 120.120 121.223 0.131 0.000 2.728 154 L HA 0.133 -17.185 4.340 -36.096 0.000 0.238 154 L C 0.369 177.300 176.870 0.102 0.000 1.143 154 L CA 0.091 54.988 54.840 0.096 0.000 0.937 154 L CB -0.113 41.999 42.059 0.089 0.000 1.225 154 L HN 0.155 nan 8.230 nan 0.000 0.507 155 H N 1.224 120.281 119.070 -0.022 0.000 2.459 155 H HA 0.178 -16.922 4.556 -36.093 0.000 0.332 155 H C -0.159 175.179 175.328 0.017 0.000 1.094 155 H CA -0.416 55.598 56.048 -0.056 0.000 1.224 155 H CB 1.459 31.146 29.762 -0.126 0.000 1.449 155 H HN 0.134 nan 8.280 nan 0.000 0.484 156 N N 2.955 121.405 118.700 -0.417 0.000 2.235 156 N HA -0.016 -16.934 4.740 -36.096 0.000 0.231 156 N C -0.827 174.365 175.510 -0.531 0.000 1.177 156 N CA -0.387 52.454 53.050 -0.348 0.000 0.874 156 N CB 0.382 38.736 38.487 -0.221 0.000 1.097 156 N HN 0.442 nan 8.380 nan 0.000 0.518 157 D N 0.480 120.326 120.400 -0.924 0.000 2.358 157 D HA 0.092 -16.926 4.640 -36.096 0.000 0.224 157 D C 0.306 176.312 176.300 -0.490 0.000 1.123 157 D CA 0.065 53.729 54.000 -0.561 0.000 0.833 157 D CB 0.841 41.471 40.800 -0.283 0.000 0.946 157 D HN 0.330 nan 8.370 nan 0.000 0.505 158 V N -1.805 117.726 119.914 -0.637 0.000 2.960 158 V HA 0.520 -17.018 4.120 -36.096 0.000 0.315 158 V C -0.114 175.557 176.094 -0.706 0.000 1.087 158 V CA -1.316 60.627 62.300 -0.595 0.000 0.982 158 V CB 2.114 33.535 31.823 -0.670 0.000 1.039 158 V HN -0.219 nan 8.190 nan 0.000 0.437 159 N N 1.709 120.078 118.700 -0.552 0.000 2.402 159 N HA 0.234 -16.683 4.740 -36.096 0.000 0.252 159 N C -0.022 175.242 175.510 -0.411 0.000 1.118 159 N CA -0.312 52.491 53.050 -0.412 0.000 0.945 159 N CB 0.314 38.671 38.487 -0.216 0.000 1.147 159 N HN 0.879 nan 8.380 nan 0.000 0.495 160 W N 2.210 123.453 121.300 -0.094 0.000 2.961 160 W HA 0.077 4.543 4.660 -0.323 0.000 0.240 160 W C 1.334 177.894 176.519 0.068 0.000 1.305 160 W CA -0.384 56.943 57.345 -0.030 0.000 1.465 160 W CB 0.156 29.585 29.460 -0.052 0.000 1.135 160 W HN 0.567 nan 8.180 nan 0.000 0.688 161 c N 0.938 119.677 118.600 0.231 0.000 2.576 161 c HA -0.064 -17.151 4.570 -36.096 0.000 0.267 161 c C 2.665 176.839 174.090 0.140 0.000 1.364 161 c CA 0.351 56.810 56.329 0.217 0.000 1.723 161 c CB -1.740 40.913 42.510 0.239 0.000 1.778 161 c HN 0.507 nan 8.230 nan 0.000 0.572 162 M N 0.221 119.867 119.600 0.076 0.000 2.346 162 M HA -0.043 -17.221 4.480 -36.096 0.000 0.263 162 M C 1.677 178.023 176.300 0.076 0.000 1.064 162 M CA 2.319 57.636 55.300 0.029 0.000 1.083 162 M CB -0.409 32.156 32.600 -0.058 0.000 1.399 162 M HN 0.210 nan 8.290 nan 0.000 0.435 163 A N 0.368 123.265 122.820 0.129 0.000 2.390 163 A HA 0.301 -17.037 4.320 -36.096 0.000 0.232 163 A C 0.362 178.018 177.584 0.120 0.000 1.233 163 A CA -0.548 51.567 52.037 0.130 0.000 0.907 163 A CB -0.287 18.818 19.000 0.175 0.000 0.967 163 A HN 0.559 nan 8.150 nan 0.000 0.512 164 N N 0.120 118.893 118.700 0.122 0.000 2.415 164 N HA -0.005 -16.923 4.740 -36.096 0.000 0.248 164 N C 0.784 176.341 175.510 0.078 0.000 1.271 164 N CA 0.105 53.218 53.050 0.105 0.000 0.913 164 N CB 0.665 39.220 38.487 0.114 0.000 1.129 164 N HN 0.476 nan 8.380 nan 0.000 0.444 165 E N 0.598 120.837 120.200 0.065 0.000 2.118 165 E HA -0.180 -17.487 4.350 -36.096 0.000 0.195 165 E C 0.076 176.703 176.600 0.045 0.000 0.992 165 E CA 1.035 57.465 56.400 0.049 0.000 0.804 165 E CB 0.221 29.945 29.700 0.040 0.000 0.741 165 E HN 0.406 nan 8.360 nan 0.000 0.458 166 N N -0.546 118.183 118.700 0.049 0.000 2.399 166 N HA 0.034 -16.884 4.740 -36.096 0.000 0.280 166 N C -0.310 175.241 175.510 0.067 0.000 1.008 166 N CA 0.036 53.115 53.050 0.048 0.000 0.894 166 N CB 1.723 40.230 38.487 0.034 0.000 1.273 166 N HN 0.000 nan 8.380 nan 0.000 0.486 167 S N 0.965 116.707 115.700 0.070 0.000 2.593 167 S HA 0.032 -17.156 4.470 -36.096 0.000 0.217 167 S C 0.487 175.157 174.600 0.117 0.000 0.966 167 S CA -0.207 58.047 58.200 0.090 0.000 0.914 167 S CB -0.309 62.931 63.200 0.066 0.000 0.776 167 S HN 0.472 nan 8.310 nan 0.000 0.523 168 T N 3.705 118.322 114.554 0.105 0.000 2.902 168 T HA 0.216 -17.091 4.350 -36.096 0.000 0.301 168 T C -0.556 174.259 174.700 0.191 0.000 1.012 168 T CA -0.088 62.090 62.100 0.130 0.000 1.151 168 T CB -0.104 68.814 68.868 0.083 0.000 0.946 168 T HN 0.382 nan 8.240 nan 0.000 0.542 169 F N 3.559 123.569 119.950 0.100 0.000 2.411 169 F HA 0.365 -16.761 4.527 -36.089 0.000 0.350 169 F C 0.874 176.799 175.800 0.208 0.000 1.114 169 F CA -0.720 57.360 58.000 0.134 0.000 1.135 169 F CB 0.829 39.887 39.000 0.096 0.000 1.120 169 F HN 0.715 nan 8.300 nan 0.000 0.495 170 H N 4.992 123.652 119.070 -0.683 0.000 2.368 170 H HA 0.295 -16.808 4.556 -36.099 0.000 0.311 170 H C -0.056 174.812 175.328 -0.766 0.000 1.042 170 H CA 1.185 56.905 56.048 -0.547 0.000 1.377 170 H CB 0.442 30.044 29.762 -0.267 0.000 1.473 170 H HN 0.717 nan 8.280 nan 0.000 0.593 171 c N -1.759 116.287 118.600 -0.924 0.000 3.295 171 c HA 0.699 -16.389 4.570 -36.096 0.000 0.341 171 c C -0.801 173.228 174.090 -0.102 0.000 1.418 171 c CA -0.689 55.322 56.329 -0.530 0.000 1.240 171 c CB 1.338 43.649 42.510 -0.333 0.000 1.562 171 c HN 0.398 nan 8.230 nan 0.000 0.457 172 T N 2.010 116.656 114.554 0.153 0.000 2.829 172 T HA 0.748 -16.559 4.350 -36.096 0.000 0.280 172 T C 0.216 175.013 174.700 0.162 0.000 0.999 172 T CA -0.028 62.221 62.100 0.248 0.000 0.983 172 T CB 1.552 70.577 68.868 0.262 0.000 0.968 172 T HN 1.164 nan 8.240 nan 0.000 0.446 173 T N -0.499 114.176 114.554 0.201 0.000 2.944 173 T HA 0.644 -16.664 4.350 -36.096 0.000 0.284 173 T C -0.195 174.647 174.700 0.236 0.000 1.010 173 T CA -0.858 61.348 62.100 0.177 0.000 1.025 173 T CB 1.144 70.093 68.868 0.135 0.000 1.079 173 T HN 0.323 nan 8.240 nan 0.000 0.516 174 S N 1.171 116.980 115.700 0.182 0.000 2.395 174 S HA 0.425 -16.763 4.470 -36.096 0.000 0.207 174 S C -0.485 174.075 174.600 -0.066 0.000 1.454 174 S CA -0.741 57.506 58.200 0.079 0.000 1.211 174 S CB 0.492 63.903 63.200 0.352 0.000 1.093 174 S HN 0.684 nan 8.310 nan 0.000 0.472 175 V N 4.113 123.961 119.914 -0.110 0.000 2.406 175 V HA 0.265 -17.273 4.120 -36.096 0.000 0.272 175 V C 0.310 176.330 176.094 -0.124 0.000 1.043 175 V CA -0.765 61.489 62.300 -0.077 0.000 0.915 175 V CB 1.147 32.962 31.823 -0.013 0.000 0.988 175 V HN 0.665 nan 8.190 nan 0.000 0.466 176 L N 6.705 127.864 121.223 -0.107 0.000 2.433 176 L HA 0.196 -17.121 4.340 -36.096 0.000 0.275 176 L C 0.858 177.717 176.870 -0.018 0.000 1.128 176 L CA 0.914 55.705 54.840 -0.081 0.000 0.875 176 L CB 1.258 43.268 42.059 -0.081 0.000 1.171 176 L HN 0.522 nan 8.230 nan 0.000 0.463 177 V N 5.695 125.614 119.914 0.009 0.000 2.341 177 V HA 0.367 -17.171 4.120 -36.096 0.000 0.240 177 V C 1.189 177.329 176.094 0.077 0.000 1.035 177 V CA 1.205 63.522 62.300 0.028 0.000 1.033 177 V CB -0.070 31.760 31.823 0.010 0.000 0.678 177 V HN 1.027 nan 8.190 nan 0.000 0.464 178 G N -1.641 107.247 108.800 0.148 0.000 2.336 178 G HA2 0.285 -17.413 3.960 -36.096 0.000 0.286 178 G HA3 0.285 -17.413 3.960 -36.096 0.000 0.286 178 G C -1.264 173.761 174.900 0.208 0.000 1.269 178 G CA -0.710 44.517 45.100 0.211 0.000 0.873 178 G HN 0.115 nan 8.290 nan 0.000 0.494 179 L N 0.000 121.236 121.223 0.021 0.000 2.949 179 L HA 0.000 -17.318 4.340 -36.096 0.000 0.249 179 L CA 0.000 54.656 54.840 -0.306 0.000 0.813 179 L CB 0.000 41.890 42.059 -0.282 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502