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 3mq7_1_A DATA FIRST_RESID 51 DATA SEQUENCE EAARDGLRAV XEARNVTHLL QQELTEAQKG FQDVEAQAAT ANHTVXALXA DATA SEQUENCE SLDAEKAQGQ KKVEELEGEI TTLNHKLQDA SAEVERLRRE NQVLSVRIA 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 51 E HA 0.000 nan 4.350 nan 0.000 0.291 51 E C 0.000 176.601 176.600 0.001 0.000 1.382 51 E CA 0.000 56.401 56.400 0.001 0.000 0.976 51 E CB 0.000 29.701 29.700 0.001 0.000 0.812 52 A N 1.428 124.249 122.820 0.001 0.000 1.970 52 A HA 0.410 4.730 4.320 0.000 0.000 0.216 52 A C 2.236 179.821 177.584 0.001 0.000 1.170 52 A CA 2.118 54.156 52.037 0.001 0.000 0.645 52 A CB -0.807 18.194 19.000 0.001 0.000 0.816 52 A HN 0.549 nan 8.150 nan 0.000 0.447 53 A N -0.497 122.324 122.820 0.002 0.000 2.066 53 A HA -0.052 4.268 4.320 0.000 0.000 0.218 53 A C 2.203 179.788 177.584 0.002 0.000 1.157 53 A CA 1.200 53.238 52.037 0.002 0.000 0.670 53 A CB -0.348 18.653 19.000 0.002 0.000 0.804 53 A HN 0.505 nan 8.150 nan 0.000 0.453 54 R N -0.445 120.056 120.500 0.002 0.000 2.075 54 R HA -0.073 4.268 4.340 0.000 0.000 0.226 54 R C 1.410 177.711 176.300 0.003 0.000 1.114 54 R CA 1.356 57.458 56.100 0.003 0.000 0.972 54 R CB -0.246 30.056 30.300 0.003 0.000 0.869 54 R HN 0.430 nan 8.270 nan 0.000 0.437 55 D N -0.369 120.033 120.400 0.003 0.000 2.097 55 D HA -0.114 4.526 4.640 0.000 0.000 0.195 55 D C 1.793 178.094 176.300 0.003 0.000 0.989 55 D CA 1.539 55.541 54.000 0.003 0.000 0.827 55 D CB -0.613 40.188 40.800 0.002 0.000 0.966 55 D HN 0.340 nan 8.370 nan 0.000 0.456 56 G N 0.804 109.605 108.800 0.002 0.000 2.459 56 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 56 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 56 G C 1.549 176.450 174.900 0.003 0.000 1.183 56 G CA 0.768 45.869 45.100 0.002 0.000 0.776 56 G HN 0.257 nan 8.290 nan 0.000 0.552 57 L N 0.616 121.841 121.223 0.003 0.000 2.083 57 L HA 0.057 4.397 4.340 0.000 0.000 0.209 57 L C 2.691 179.564 176.870 0.006 0.000 1.083 57 L CA 2.080 56.922 54.840 0.004 0.000 0.752 57 L CB -0.572 41.490 42.059 0.005 0.000 0.899 57 L HN 0.252 nan 8.230 nan 0.000 0.433 58 R N -0.787 119.716 120.500 0.005 0.000 2.066 58 R HA -0.121 4.219 4.340 0.000 0.000 0.232 58 R C 2.197 178.501 176.300 0.007 0.000 1.131 58 R CA 1.325 57.429 56.100 0.007 0.000 0.955 58 R CB -0.376 29.927 30.300 0.006 0.000 0.851 58 R HN 0.489 nan 8.270 nan 0.000 0.432 59 A N 0.652 123.475 122.820 0.005 0.000 1.933 59 A HA -0.025 4.295 4.320 0.000 0.000 0.218 59 A C 1.276 178.862 177.584 0.004 0.000 1.175 59 A CA 0.987 53.026 52.037 0.004 0.000 0.628 59 A CB -0.430 18.572 19.000 0.002 0.000 0.814 59 A HN 0.171 nan 8.150 nan 0.000 0.444 63 A N 1.834 124.657 122.820 0.005 0.000 1.903 63 A HA -0.284 4.036 4.320 0.000 0.000 0.219 63 A C 2.005 179.577 177.584 -0.020 0.000 1.191 63 A CA 2.332 54.365 52.037 -0.007 0.000 0.638 63 A CB -0.581 18.413 19.000 -0.011 0.000 0.823 63 A HN 0.150 nan 8.150 nan 0.000 0.451 64 R N -0.482 120.009 120.500 -0.014 0.000 2.080 64 R HA -0.148 4.192 4.340 0.000 0.000 0.236 64 R C 2.000 178.285 176.300 -0.025 0.000 1.137 64 R CA 1.840 57.915 56.100 -0.041 0.000 0.943 64 R CB -0.283 30.025 30.300 0.013 0.000 0.846 64 R HN 0.593 nan 8.270 nan 0.000 0.431 65 N N -0.199 118.551 118.700 0.084 0.000 2.244 65 N HA -0.123 4.617 4.740 0.000 0.000 0.183 65 N C 1.720 177.291 175.510 0.101 0.000 1.016 65 N CA 1.144 54.298 53.050 0.173 0.000 0.866 65 N CB -0.067 38.487 38.487 0.113 0.000 0.980 65 N HN 0.081 nan 8.380 nan 0.000 0.430 66 V N 1.429 121.365 119.914 0.036 0.000 2.343 66 V HA -0.214 3.906 4.120 0.000 0.000 0.247 66 V C 2.648 178.738 176.094 -0.007 0.000 1.051 66 V CA 2.173 64.483 62.300 0.017 0.000 1.036 66 V CB -1.150 30.674 31.823 0.003 0.000 0.654 66 V HN 0.517 nan 8.190 nan 0.000 0.451 67 T N -2.323 112.192 114.554 -0.066 0.000 2.881 67 T HA -0.262 4.088 4.350 0.000 0.000 0.270 67 T C 1.621 176.243 174.700 -0.130 0.000 1.068 67 T CA 1.918 63.948 62.100 -0.118 0.000 1.131 67 T CB -0.593 68.162 68.868 -0.189 0.000 0.871 67 T HN 0.645 nan 8.240 nan 0.000 0.479 68 H N 0.133 119.205 119.070 0.003 0.000 2.395 68 H HA 0.229 4.785 4.556 0.000 0.000 0.299 68 H C 1.998 177.328 175.328 0.003 0.000 1.070 68 H CA 1.029 57.079 56.048 0.003 0.000 1.356 68 H CB -0.131 29.632 29.762 0.002 0.000 1.401 68 H HN 0.167 nan 8.280 nan 0.000 0.524 69 L N -0.201 121.092 121.223 0.115 0.000 2.017 69 L HA -0.158 4.183 4.340 0.000 0.000 0.208 69 L C 2.168 179.063 176.870 0.041 0.000 1.073 69 L CA 0.993 55.872 54.840 0.065 0.000 0.745 69 L CB -0.524 41.561 42.059 0.044 0.000 0.894 69 L HN 0.262 nan 8.230 nan 0.000 0.432 70 L N -0.856 120.382 121.223 0.026 0.000 2.042 70 L HA -0.252 4.088 4.340 0.000 0.000 0.210 70 L C 2.566 179.448 176.870 0.019 0.000 1.076 70 L CA 1.711 56.560 54.840 0.014 0.000 0.749 70 L CB -0.711 41.347 42.059 -0.002 0.000 0.893 70 L HN 0.339 nan 8.230 nan 0.000 0.432 71 Q N -1.026 118.789 119.800 0.024 0.000 2.096 71 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 71 Q C 2.239 178.261 176.000 0.038 0.000 0.982 71 Q CA 1.799 57.621 55.803 0.032 0.000 0.850 71 Q CB -0.198 28.570 28.738 0.049 0.000 0.901 71 Q HN 0.533 nan 8.270 nan 0.000 0.422 72 Q N -0.115 119.712 119.800 0.043 0.000 2.030 72 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 72 Q C 1.930 177.944 176.000 0.022 0.000 0.986 72 Q CA 1.519 57.342 55.803 0.033 0.000 0.843 72 Q CB -0.160 28.598 28.738 0.033 0.000 0.904 72 Q HN 0.491 nan 8.270 nan 0.000 0.420 73 E N 0.721 120.933 120.200 0.020 0.000 2.077 73 E HA -0.123 4.227 4.350 0.000 0.000 0.193 73 E C 2.276 178.886 176.600 0.016 0.000 0.989 73 E CA 0.631 57.039 56.400 0.012 0.000 0.800 73 E CB -0.316 29.390 29.700 0.011 0.000 0.746 73 E HN 0.355 nan 8.360 nan 0.000 0.452 74 L N 0.865 122.102 121.223 0.025 0.000 2.083 74 L HA -0.164 4.176 4.340 0.000 0.000 0.209 74 L C 2.506 179.399 176.870 0.038 0.000 1.083 74 L CA 1.356 56.217 54.840 0.035 0.000 0.752 74 L CB -0.739 41.341 42.059 0.035 0.000 0.899 74 L HN 0.123 nan 8.230 nan 0.000 0.433 75 T N -0.813 113.759 114.554 0.030 0.000 2.652 75 T HA -0.227 4.123 4.350 0.000 0.000 0.267 75 T C 1.750 176.462 174.700 0.021 0.000 1.039 75 T CA 1.430 63.547 62.100 0.028 0.000 1.153 75 T CB -0.198 68.684 68.868 0.023 0.000 0.863 75 T HN 0.371 nan 8.240 nan 0.000 0.428 76 E N 0.801 121.007 120.200 0.009 0.000 2.085 76 E HA -0.156 4.194 4.350 0.000 0.000 0.194 76 E C 2.570 179.154 176.600 -0.026 0.000 0.994 76 E CA 1.099 57.493 56.400 -0.010 0.000 0.801 76 E CB -0.241 29.449 29.700 -0.017 0.000 0.743 76 E HN 0.492 nan 8.360 nan 0.000 0.453 77 A N 1.124 123.936 122.820 -0.013 0.000 1.902 77 A HA -0.279 4.041 4.320 0.000 0.000 0.217 77 A C 2.089 179.695 177.584 0.036 0.000 1.181 77 A CA 1.756 53.772 52.037 -0.036 0.000 0.623 77 A CB -0.536 18.487 19.000 0.039 0.000 0.818 77 A HN 0.261 nan 8.150 nan 0.000 0.443 78 Q N -0.251 119.610 119.800 0.101 0.000 2.046 78 Q HA -0.227 4.113 4.340 0.000 0.000 0.200 78 Q C 2.160 178.223 176.000 0.104 0.000 0.975 78 Q CA 2.008 57.902 55.803 0.151 0.000 0.836 78 Q CB -0.181 28.615 28.738 0.097 0.000 0.896 78 Q HN 0.687 nan 8.270 nan 0.000 0.428 79 K N -0.508 119.917 120.400 0.042 0.000 2.063 79 K HA -0.140 4.180 4.320 0.000 0.000 0.208 79 K C 1.952 178.551 176.600 -0.001 0.000 1.048 79 K CA 1.500 57.800 56.287 0.022 0.000 0.928 79 K CB -0.545 31.957 32.500 0.003 0.000 0.713 79 K HN 0.338 nan 8.250 nan 0.000 0.442 80 G N 0.600 109.361 108.800 -0.064 0.000 2.491 80 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 80 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 80 G C 1.219 176.038 174.900 -0.134 0.000 1.180 80 G CA 0.976 45.982 45.100 -0.158 0.000 0.774 80 G HN 0.286 nan 8.290 nan 0.000 0.562 81 F N 1.232 121.179 119.950 -0.005 0.000 2.171 81 F HA -0.033 4.494 4.527 0.000 0.000 0.300 81 F C 3.117 178.912 175.800 -0.008 0.000 1.090 81 F CA 1.470 59.467 58.000 -0.007 0.000 1.293 81 F CB -0.493 38.504 39.000 -0.005 0.000 1.013 81 F HN 0.223 nan 8.300 nan 0.000 0.486 82 Q N -0.243 119.662 119.800 0.175 0.000 2.079 82 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 82 Q C 1.692 177.727 176.000 0.059 0.000 0.974 82 Q CA 1.564 57.425 55.803 0.097 0.000 0.840 82 Q CB -0.305 28.474 28.738 0.068 0.000 0.898 82 Q HN 0.333 nan 8.270 nan 0.000 0.430 83 D N 0.124 120.547 120.400 0.037 0.000 2.144 83 D HA -0.099 4.542 4.640 0.000 0.000 0.200 83 D C 1.899 178.206 176.300 0.011 0.000 0.978 83 D CA 0.752 54.759 54.000 0.012 0.000 0.833 83 D CB -0.040 40.756 40.800 -0.007 0.000 0.961 83 D HN 0.014 nan 8.370 nan 0.000 0.470 84 V N 0.730 120.657 119.914 0.022 0.000 2.667 84 V HA -0.142 3.979 4.120 0.000 0.000 0.252 84 V C 2.323 178.440 176.094 0.039 0.000 1.065 84 V CA 1.256 63.571 62.300 0.024 0.000 1.083 84 V CB -0.197 31.641 31.823 0.025 0.000 0.692 84 V HN 0.200 nan 8.190 nan 0.000 0.468 85 E N 0.417 120.652 120.200 0.059 0.000 2.072 85 E HA -0.176 4.174 4.350 0.000 0.000 0.190 85 E C 2.274 178.873 176.600 -0.001 0.000 0.982 85 E CA 1.180 57.601 56.400 0.036 0.000 0.803 85 E CB -0.165 29.561 29.700 0.044 0.000 0.755 85 E HN 0.553 nan 8.360 nan 0.000 0.453 86 A N 0.873 123.693 122.820 -0.001 0.000 1.940 86 A HA -0.257 4.063 4.320 0.000 0.000 0.219 86 A C 2.057 179.616 177.584 -0.041 0.000 1.176 86 A CA 1.679 53.703 52.037 -0.021 0.000 0.631 86 A CB -0.518 18.477 19.000 -0.008 0.000 0.814 86 A HN 0.332 nan 8.150 nan 0.000 0.446 87 Q N -0.801 118.983 119.800 -0.026 0.000 2.079 87 Q HA -0.050 4.290 4.340 0.000 0.000 0.200 87 Q C 2.443 178.415 176.000 -0.046 0.000 0.974 87 Q CA 1.283 57.068 55.803 -0.031 0.000 0.840 87 Q CB -0.372 28.356 28.738 -0.017 0.000 0.898 87 Q HN 0.686 nan 8.270 nan 0.000 0.430 88 A N 1.154 123.951 122.820 -0.038 0.000 1.933 88 A HA -0.149 4.171 4.320 0.000 0.000 0.218 88 A C 2.285 179.813 177.584 -0.094 0.000 1.175 88 A CA 1.576 53.587 52.037 -0.043 0.000 0.628 88 A CB -0.823 18.165 19.000 -0.020 0.000 0.814 88 A HN 0.401 nan 8.150 nan 0.000 0.444 89 A N -0.904 121.833 122.820 -0.138 0.000 1.851 89 A HA -0.144 4.176 4.320 0.000 0.000 0.216 89 A C 2.330 179.643 177.584 -0.452 0.000 1.195 89 A CA 2.471 54.334 52.037 -0.290 0.000 0.622 89 A CB -1.495 17.346 19.000 -0.265 0.000 0.831 89 A HN 0.417 nan 8.150 nan 0.000 0.444 90 T N 0.271 114.655 114.554 -0.282 0.000 2.665 90 T HA -0.103 4.247 4.350 0.000 0.000 0.268 90 T C 2.190 176.843 174.700 -0.079 0.000 1.035 90 T CA 1.899 63.895 62.100 -0.174 0.000 1.151 90 T CB -0.546 68.284 68.868 -0.064 0.000 0.862 90 T HN 0.639 nan 8.240 nan 0.000 0.438 91 A N 2.020 124.802 122.820 -0.064 0.000 1.883 91 A HA -0.185 4.136 4.320 0.000 0.000 0.217 91 A C 2.122 179.706 177.584 0.000 0.000 1.186 91 A CA 2.054 54.079 52.037 -0.019 0.000 0.624 91 A CB -0.956 18.033 19.000 -0.017 0.000 0.822 91 A HN 0.666 nan 8.150 nan 0.000 0.444 92 N N -1.382 117.303 118.700 -0.024 0.000 2.223 92 N HA -0.175 4.565 4.740 0.000 0.000 0.185 92 N C 1.633 177.221 175.510 0.131 0.000 1.016 92 N CA 1.082 54.148 53.050 0.027 0.000 0.863 92 N CB -0.276 38.214 38.487 0.005 0.000 0.983 92 N HN 0.546 nan 8.380 nan 0.000 0.429 93 H N 0.468 119.541 119.070 0.006 0.000 2.353 93 H HA -0.029 4.527 4.556 0.000 0.000 0.300 93 H C 2.140 177.471 175.328 0.004 0.000 1.090 93 H CA 1.227 57.278 56.048 0.005 0.000 1.327 93 H CB -0.747 29.017 29.762 0.005 0.000 1.383 93 H HN 0.178 nan 8.280 nan 0.000 0.508 94 T N 1.155 115.792 114.554 0.138 0.000 2.708 94 T HA -0.045 4.305 4.350 0.000 0.000 0.266 94 T C 1.410 176.141 174.700 0.051 0.000 1.037 94 T CA 0.784 62.928 62.100 0.073 0.000 1.146 94 T CB -0.427 68.470 68.868 0.050 0.000 0.865 94 T HN -0.023 nan 8.240 nan 0.000 0.435 101 S N 0.051 115.752 115.700 0.001 0.000 2.400 101 S HA -0.132 4.338 4.470 0.000 0.000 0.232 101 S C 1.845 176.446 174.600 0.002 0.000 1.025 101 S CA 1.826 60.027 58.200 0.001 0.000 0.993 101 S CB -0.278 62.924 63.200 0.003 0.000 0.808 101 S HN 0.658 nan 8.310 nan 0.000 0.478 102 L N 1.722 122.947 121.223 0.003 0.000 2.072 102 L HA 0.014 4.354 4.340 0.000 0.000 0.205 102 L C 1.568 178.439 176.870 0.002 0.000 1.079 102 L CA 1.803 56.645 54.840 0.003 0.000 0.752 102 L CB -0.728 41.333 42.059 0.004 0.000 0.906 102 L HN 0.037 nan 8.230 nan 0.000 0.436 103 D N 0.007 120.408 120.400 0.002 0.000 2.144 103 D HA -0.142 4.498 4.640 0.000 0.000 0.199 103 D C 2.221 178.521 176.300 0.001 0.000 0.984 103 D CA 1.416 55.417 54.000 0.001 0.000 0.834 103 D CB -0.117 40.683 40.800 0.001 0.000 0.955 103 D HN 0.480 nan 8.370 nan 0.000 0.465 104 A N 0.762 123.582 122.820 0.000 0.000 1.873 104 A HA -0.251 4.069 4.320 0.000 0.000 0.218 104 A C 2.192 179.776 177.584 0.000 0.000 1.193 104 A CA 2.093 54.130 52.037 -0.000 0.000 0.629 104 A CB -0.688 18.311 19.000 -0.001 0.000 0.826 104 A HN 0.169 nan 8.150 nan 0.000 0.447 105 E N -0.184 120.017 120.200 0.001 0.000 2.106 105 E HA -0.140 4.210 4.350 0.000 0.000 0.192 105 E C 1.982 178.583 176.600 0.001 0.000 0.984 105 E CA 1.682 58.083 56.400 0.001 0.000 0.806 105 E CB -0.146 29.555 29.700 0.001 0.000 0.750 105 E HN 0.634 nan 8.360 nan 0.000 0.458 106 K N -0.260 120.141 120.400 0.001 0.000 2.002 106 K HA -0.070 4.250 4.320 0.000 0.000 0.209 106 K C 2.170 178.771 176.600 0.001 0.000 1.048 106 K CA 1.222 57.509 56.287 0.001 0.000 0.930 106 K CB -0.287 32.214 32.500 0.001 0.000 0.714 106 K HN 0.166 nan 8.250 nan 0.000 0.438 107 A N 1.398 124.219 122.820 0.001 0.000 1.948 107 A HA -0.304 4.016 4.320 0.000 0.000 0.220 107 A C 2.162 179.746 177.584 0.000 0.000 1.177 107 A CA 1.889 53.926 52.037 0.001 0.000 0.636 107 A CB -0.627 18.373 19.000 0.000 0.000 0.815 107 A HN 0.442 nan 8.150 nan 0.000 0.449 108 Q N -0.808 118.993 119.800 0.000 0.000 2.046 108 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 108 Q C 2.129 178.129 176.000 0.000 0.000 0.975 108 Q CA 1.634 57.437 55.803 0.000 0.000 0.836 108 Q CB -0.590 28.148 28.738 0.000 0.000 0.896 108 Q HN 0.536 nan 8.270 nan 0.000 0.428 109 G N 0.893 109.693 108.800 0.000 0.000 2.446 109 G HA2 -0.366 3.594 3.960 0.000 0.000 0.217 109 G HA3 -0.366 3.594 3.960 0.000 0.000 0.217 109 G C 1.286 176.186 174.900 0.000 0.000 1.168 109 G CA 0.979 46.079 45.100 0.000 0.000 0.771 109 G HN 0.523 nan 8.290 nan 0.000 0.551 110 Q N 0.181 119.981 119.800 0.000 0.000 2.170 110 Q HA -0.102 4.238 4.340 0.000 0.000 0.203 110 Q C 2.420 178.420 176.000 0.001 0.000 0.976 110 Q CA 1.637 57.440 55.803 0.000 0.000 0.858 110 Q CB -0.168 28.571 28.738 0.001 0.000 0.907 110 Q HN 0.568 nan 8.270 nan 0.000 0.433 111 K N 0.230 120.631 120.400 0.001 0.000 2.116 111 K HA -0.161 4.159 4.320 0.000 0.000 0.203 111 K C 2.047 178.648 176.600 0.001 0.000 1.052 111 K CA 1.246 57.534 56.287 0.001 0.000 0.952 111 K CB 0.078 32.579 32.500 0.001 0.000 0.729 111 K HN -0.056 nan 8.250 nan 0.000 0.446 112 K N 0.389 120.789 120.400 0.001 0.000 2.097 112 K HA -0.050 4.271 4.320 0.000 0.000 0.205 112 K C 1.744 178.344 176.600 -0.000 0.000 1.050 112 K CA 1.014 57.301 56.287 0.000 0.000 0.938 112 K CB -0.052 32.448 32.500 0.000 0.000 0.718 112 K HN -0.027 nan 8.250 nan 0.000 0.442 113 V N 1.101 121.014 119.914 -0.000 0.000 2.255 113 V HA -0.259 3.861 4.120 0.000 0.000 0.247 113 V C 2.109 178.202 176.094 -0.001 0.000 1.051 113 V CA 2.223 64.522 62.300 -0.001 0.000 1.018 113 V CB -0.526 31.296 31.823 -0.001 0.000 0.641 113 V HN 0.383 nan 8.190 nan 0.000 0.445 114 E N -0.172 120.028 120.200 0.000 0.000 2.118 114 E HA -0.240 4.110 4.350 0.000 0.000 0.195 114 E C 2.272 178.873 176.600 0.002 0.000 0.992 114 E CA 1.543 57.944 56.400 0.001 0.000 0.804 114 E CB -0.263 29.438 29.700 0.002 0.000 0.741 114 E HN 0.656 nan 8.360 nan 0.000 0.458 115 E N -0.277 119.925 120.200 0.002 0.000 2.110 115 E HA -0.181 4.169 4.350 0.000 0.000 0.193 115 E C 1.892 178.493 176.600 0.002 0.000 0.988 115 E CA 0.899 57.301 56.400 0.003 0.000 0.804 115 E CB -0.006 29.695 29.700 0.003 0.000 0.745 115 E HN 0.271 nan 8.360 nan 0.000 0.458 116 L N 0.597 121.820 121.223 -0.000 0.000 2.095 116 L HA -0.089 4.251 4.340 0.000 0.000 0.204 116 L C 2.563 179.431 176.870 -0.005 0.000 1.080 116 L CA 0.630 55.469 54.840 -0.002 0.000 0.759 116 L CB -0.345 41.713 42.059 -0.003 0.000 0.914 116 L HN 0.018 nan 8.230 nan 0.000 0.439 117 E N 0.614 120.811 120.200 -0.006 0.000 2.085 117 E HA -0.198 4.152 4.350 0.000 0.000 0.194 117 E C 2.177 178.771 176.600 -0.010 0.000 0.994 117 E CA 1.549 57.943 56.400 -0.010 0.000 0.801 117 E CB -0.402 29.293 29.700 -0.008 0.000 0.743 117 E HN 0.535 nan 8.360 nan 0.000 0.453 118 G N 0.870 109.668 108.800 -0.002 0.000 2.448 118 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 118 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 118 G C 1.480 176.383 174.900 0.006 0.000 1.127 118 G CA 0.659 45.762 45.100 0.005 0.000 0.766 118 G HN 0.271 nan 8.290 nan 0.000 0.552 119 E N -0.381 119.820 120.200 0.002 0.000 2.112 119 E HA 0.042 4.392 4.350 0.000 0.000 0.190 119 E C 2.433 179.029 176.600 -0.006 0.000 0.979 119 E CA 0.112 56.514 56.400 0.003 0.000 0.814 119 E CB -0.060 29.641 29.700 0.002 0.000 0.762 119 E HN 0.481 nan 8.360 nan 0.000 0.460 120 I N 0.704 121.264 120.570 -0.016 0.000 2.226 120 I HA -0.277 3.894 4.170 0.000 0.000 0.245 120 I C 2.804 178.887 176.117 -0.056 0.000 1.100 120 I CA 1.642 62.924 61.300 -0.029 0.000 1.374 120 I CB -0.320 37.662 38.000 -0.029 0.000 1.057 120 I HN 0.252 nan 8.210 nan 0.000 0.413 121 T N -1.955 112.560 114.554 -0.066 0.000 2.867 121 T HA -0.161 4.190 4.350 0.000 0.000 0.268 121 T C 1.865 176.452 174.700 -0.189 0.000 1.057 121 T CA 2.000 64.009 62.100 -0.151 0.000 1.136 121 T CB -0.525 68.266 68.868 -0.127 0.000 0.874 121 T HN 0.225 nan 8.240 nan 0.000 0.466 122 T N 2.224 116.763 114.554 -0.026 0.000 2.684 122 T HA 0.008 4.358 4.350 0.000 0.000 0.267 122 T C 1.755 176.478 174.700 0.038 0.000 1.036 122 T CA 1.374 63.519 62.100 0.075 0.000 1.148 122 T CB -0.474 68.435 68.868 0.068 0.000 0.863 122 T HN 0.189 nan 8.240 nan 0.000 0.436 123 L N 1.836 123.058 121.223 -0.002 0.000 2.131 123 L HA -0.016 4.324 4.340 0.000 0.000 0.210 123 L C 2.257 179.116 176.870 -0.018 0.000 1.092 123 L CA 1.389 56.228 54.840 -0.001 0.000 0.759 123 L CB -0.959 41.096 42.059 -0.008 0.000 0.903 123 L HN 0.213 nan 8.230 nan 0.000 0.435 124 N N -1.174 117.482 118.700 -0.073 0.000 2.244 124 N HA -0.152 4.589 4.740 0.000 0.000 0.183 124 N C 1.833 177.299 175.510 -0.074 0.000 1.016 124 N CA 1.035 54.025 53.050 -0.099 0.000 0.866 124 N CB -0.152 38.236 38.487 -0.166 0.000 0.980 124 N HN 0.546 nan 8.380 nan 0.000 0.430 125 H N 0.785 119.855 119.070 0.000 0.000 2.276 125 H HA 0.048 4.604 4.556 0.000 0.000 0.301 125 H C 1.973 177.301 175.328 0.000 0.000 1.073 125 H CA 1.265 57.313 56.048 0.000 0.000 1.311 125 H CB 0.234 29.996 29.762 0.000 0.000 1.379 125 H HN 0.095 nan 8.280 nan 0.000 0.494 126 K N 0.260 120.743 120.400 0.138 0.000 2.059 126 K HA -0.198 4.122 4.320 0.000 0.000 0.212 126 K C 2.069 178.697 176.600 0.046 0.000 1.050 126 K CA 1.385 57.714 56.287 0.071 0.000 0.927 126 K CB -0.262 32.267 32.500 0.049 0.000 0.714 126 K HN 0.079 nan 8.250 nan 0.000 0.447 127 L N 1.717 122.960 121.223 0.033 0.000 2.131 127 L HA -0.196 4.144 4.340 0.000 0.000 0.210 127 L C 2.067 178.951 176.870 0.023 0.000 1.092 127 L CA 1.679 56.531 54.840 0.019 0.000 0.759 127 L CB -0.286 41.776 42.059 0.004 0.000 0.903 127 L HN 0.183 nan 8.230 nan 0.000 0.435 128 Q N -1.133 118.688 119.800 0.036 0.000 2.123 128 Q HA -0.161 4.179 4.340 0.000 0.000 0.199 128 Q C 1.761 177.782 176.000 0.036 0.000 0.966 128 Q CA 1.397 57.222 55.803 0.038 0.000 0.845 128 Q CB -0.019 28.753 28.738 0.057 0.000 0.907 128 Q HN 0.498 nan 8.270 nan 0.000 0.439 129 D N 0.581 121.007 120.400 0.043 0.000 2.084 129 D HA -0.141 4.499 4.640 0.000 0.000 0.194 129 D C 1.820 178.132 176.300 0.020 0.000 0.990 129 D CA 1.431 55.448 54.000 0.028 0.000 0.826 129 D CB -0.270 40.546 40.800 0.027 0.000 0.971 129 D HN 0.228 nan 8.370 nan 0.000 0.453 130 A N 0.441 123.273 122.820 0.020 0.000 1.892 130 A HA -0.223 4.097 4.320 0.000 0.000 0.218 130 A C 2.437 180.028 177.584 0.012 0.000 1.188 130 A CA 2.359 54.405 52.037 0.014 0.000 0.631 130 A CB -0.886 18.122 19.000 0.013 0.000 0.822 130 A HN 0.209 nan 8.150 nan 0.000 0.447 131 S N -0.939 114.768 115.700 0.013 0.000 2.356 131 S HA -0.010 4.460 4.470 0.000 0.000 0.223 131 S C 2.297 176.903 174.600 0.010 0.000 1.032 131 S CA 1.394 59.600 58.200 0.010 0.000 1.005 131 S CB -0.530 62.676 63.200 0.010 0.000 0.867 131 S HN 0.855 nan 8.310 nan 0.000 0.449 132 A N 0.969 123.796 122.820 0.012 0.000 1.903 132 A HA -0.233 4.087 4.320 0.000 0.000 0.219 132 A C 1.987 179.575 177.584 0.008 0.000 1.191 132 A CA 2.330 54.373 52.037 0.011 0.000 0.638 132 A CB -0.910 18.098 19.000 0.013 0.000 0.823 132 A HN 0.572 nan 8.150 nan 0.000 0.451 133 E N -0.529 119.676 120.200 0.008 0.000 2.072 133 E HA -0.086 4.264 4.350 0.000 0.000 0.191 133 E C 1.882 178.485 176.600 0.005 0.000 0.985 133 E CA 1.214 57.618 56.400 0.006 0.000 0.801 133 E CB -0.347 29.357 29.700 0.006 0.000 0.750 133 E HN 0.250 nan 8.360 nan 0.000 0.452 134 V N 1.310 121.227 119.914 0.005 0.000 2.255 134 V HA -0.273 3.847 4.120 0.000 0.000 0.247 134 V C 2.260 178.356 176.094 0.004 0.000 1.051 134 V CA 2.166 64.468 62.300 0.004 0.000 1.018 134 V CB -0.531 31.294 31.823 0.004 0.000 0.641 134 V HN 0.310 nan 8.190 nan 0.000 0.445 135 E N -0.215 119.988 120.200 0.004 0.000 2.097 135 E HA -0.265 4.085 4.350 0.000 0.000 0.196 135 E C 2.286 178.888 176.600 0.003 0.000 1.000 135 E CA 1.609 58.011 56.400 0.004 0.000 0.804 135 E CB -0.388 29.315 29.700 0.005 0.000 0.740 135 E HN 0.545 nan 8.360 nan 0.000 0.454 136 R N 0.240 120.742 120.500 0.004 0.000 2.070 136 R HA -0.143 4.197 4.340 0.000 0.000 0.232 136 R C 2.411 178.713 176.300 0.003 0.000 1.138 136 R CA 1.086 57.188 56.100 0.003 0.000 0.936 136 R CB -0.294 30.008 30.300 0.003 0.000 0.839 136 R HN 0.059 nan 8.270 nan 0.000 0.429 137 L N 1.211 122.436 121.223 0.003 0.000 2.081 137 L HA -0.153 4.187 4.340 0.000 0.000 0.212 137 L C 2.536 179.407 176.870 0.002 0.000 1.080 137 L CA 1.721 56.562 54.840 0.002 0.000 0.754 137 L CB -0.710 41.350 42.059 0.002 0.000 0.893 137 L HN 0.198 nan 8.230 nan 0.000 0.433 138 R N -1.102 119.400 120.500 0.002 0.000 2.081 138 R HA -0.122 4.218 4.340 0.000 0.000 0.235 138 R C 2.383 178.684 176.300 0.002 0.000 1.131 138 R CA 1.350 57.451 56.100 0.002 0.000 0.960 138 R CB -0.154 30.147 30.300 0.002 0.000 0.856 138 R HN 0.329 nan 8.270 nan 0.000 0.436 139 R N -0.097 120.404 120.500 0.002 0.000 2.092 139 R HA -0.147 4.194 4.340 0.000 0.000 0.231 139 R C 2.198 178.499 176.300 0.001 0.000 1.119 139 R CA 1.401 57.502 56.100 0.002 0.000 0.970 139 R CB -0.167 30.134 30.300 0.002 0.000 0.864 139 R HN 0.347 nan 8.270 nan 0.000 0.440 140 E N 0.815 121.016 120.200 0.002 0.000 2.150 140 E HA -0.178 4.173 4.350 0.000 0.000 0.193 140 E C 1.848 178.448 176.600 0.001 0.000 0.985 140 E CA 0.870 57.271 56.400 0.001 0.000 0.814 140 E CB 0.032 29.733 29.700 0.001 0.000 0.752 140 E HN 0.227 nan 8.360 nan 0.000 0.466 141 N N 0.382 119.083 118.700 0.001 0.000 2.171 141 N HA -0.181 4.559 4.740 0.000 0.000 0.184 141 N C 1.856 177.367 175.510 0.001 0.000 1.021 141 N CA 1.013 54.064 53.050 0.001 0.000 0.854 141 N CB -0.002 38.485 38.487 0.001 0.000 0.994 141 N HN 0.315 nan 8.380 nan 0.000 0.426 142 Q N 0.420 120.221 119.800 0.001 0.000 2.172 142 Q HA -0.042 4.298 4.340 0.000 0.000 0.200 142 Q C 1.988 177.989 176.000 0.001 0.000 0.964 142 Q CA 0.732 56.536 55.803 0.001 0.000 0.855 142 Q CB 0.288 29.027 28.738 0.001 0.000 0.918 142 Q HN 0.115 nan 8.270 nan 0.000 0.444 143 V N 0.975 120.889 119.914 0.001 0.000 2.295 143 V HA -0.284 3.836 4.120 0.000 0.000 0.246 143 V C 2.267 178.362 176.094 0.001 0.000 1.049 143 V CA 1.539 63.840 62.300 0.001 0.000 1.024 143 V CB -0.418 31.405 31.823 0.001 0.000 0.648 143 V HN 0.428 nan 8.190 nan 0.000 0.447 144 L N -0.248 120.975 121.223 0.001 0.000 2.141 144 L HA -0.141 4.199 4.340 0.000 0.000 0.209 144 L C 2.626 179.497 176.870 0.001 0.000 1.094 144 L CA 1.739 56.580 54.840 0.001 0.000 0.763 144 L CB -0.640 41.420 42.059 0.001 0.000 0.908 144 L HN 0.402 nan 8.230 nan 0.000 0.437 145 S N -0.480 115.221 115.700 0.001 0.000 2.423 145 S HA -0.098 4.372 4.470 0.000 0.000 0.231 145 S C 1.866 176.466 174.600 0.001 0.000 1.014 145 S CA 0.747 58.947 58.200 0.001 0.000 0.965 145 S CB 0.028 63.229 63.200 0.001 0.000 0.785 145 S HN 0.199 nan 8.310 nan 0.000 0.495 146 V N 1.757 121.671 119.914 0.001 0.000 2.591 146 V HA -0.009 4.111 4.120 0.000 0.000 0.249 146 V C 2.588 178.682 176.094 0.000 0.000 1.053 146 V CA 1.408 63.708 62.300 0.001 0.000 1.068 146 V CB -0.581 31.243 31.823 0.001 0.000 0.689 146 V HN 0.418 nan 8.190 nan 0.000 0.462 147 R N -0.364 120.137 120.500 0.000 0.000 2.070 147 R HA -0.135 4.205 4.340 0.000 0.000 0.232 147 R C 2.234 178.534 176.300 0.000 0.000 1.138 147 R CA 1.846 57.946 56.100 0.000 0.000 0.936 147 R CB -0.465 29.835 30.300 0.000 0.000 0.839 147 R HN 0.352 nan 8.270 nan 0.000 0.429 148 I N 0.172 120.742 120.570 0.000 0.000 2.163 148 I HA -0.136 4.034 4.170 0.000 0.000 0.240 148 I C 0.831 176.948 176.117 0.000 0.000 1.081 148 I CA 1.207 62.507 61.300 0.000 0.000 1.353 148 I CB 0.066 38.067 38.000 0.000 0.000 1.054 148 I HN 0.195 nan 8.210 nan 0.000 0.407 149 A N 0.000 122.820 122.820 0.000 0.000 2.254 149 A HA 0.000 4.320 4.320 0.000 0.000 0.244 149 A CA 0.000 52.037 52.037 0.000 0.000 0.836 149 A CB 0.000 19.000 19.000 0.000 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486