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_B 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 1.259 124.080 122.820 0.001 0.000 2.021 52 A HA 0.507 4.827 4.320 0.000 0.000 0.216 52 A C 2.118 179.703 177.584 0.001 0.000 1.163 52 A CA 1.687 53.725 52.037 0.001 0.000 0.676 52 A CB -0.573 18.427 19.000 0.001 0.000 0.818 52 A HN 0.505 nan 8.150 nan 0.000 0.453 53 A N -0.668 122.152 122.820 0.001 0.000 2.206 53 A HA 0.059 4.379 4.320 0.000 0.000 0.211 53 A C 2.113 179.698 177.584 0.002 0.000 1.158 53 A CA 0.851 52.888 52.037 0.001 0.000 0.761 53 A CB -0.289 18.711 19.000 0.001 0.000 0.801 53 A HN 0.502 nan 8.150 nan 0.000 0.473 54 R N -0.515 119.987 120.500 0.002 0.000 2.055 54 R HA -0.026 4.314 4.340 0.000 0.000 0.221 54 R C 1.275 177.576 176.300 0.002 0.000 1.154 54 R CA 1.031 57.132 56.100 0.002 0.000 0.975 54 R CB -0.263 30.038 30.300 0.002 0.000 0.869 54 R HN 0.329 nan 8.270 nan 0.000 0.437 55 D N -0.117 120.284 120.400 0.002 0.000 2.190 55 D HA -0.129 4.511 4.640 0.000 0.000 0.200 55 D C 1.688 177.989 176.300 0.002 0.000 0.992 55 D CA 1.508 55.509 54.000 0.002 0.000 0.854 55 D CB -0.360 40.440 40.800 0.002 0.000 0.936 55 D HN 0.410 nan 8.370 nan 0.000 0.462 56 G N 0.397 109.198 108.800 0.001 0.000 2.396 56 G HA2 -0.163 3.797 3.960 0.000 0.000 0.214 56 G HA3 -0.163 3.797 3.960 0.000 0.000 0.214 56 G C 1.558 176.459 174.900 0.001 0.000 1.166 56 G CA 0.357 45.457 45.100 0.001 0.000 0.793 56 G HN 0.251 nan 8.290 nan 0.000 0.533 57 L N 0.765 121.989 121.223 0.002 0.000 2.046 57 L HA 0.104 4.444 4.340 0.000 0.000 0.208 57 L C 2.657 179.530 176.870 0.004 0.000 1.077 57 L CA 1.991 56.833 54.840 0.003 0.000 0.747 57 L CB -0.647 41.414 42.059 0.003 0.000 0.896 57 L HN 0.210 nan 8.230 nan 0.000 0.432 58 R N -0.629 119.873 120.500 0.004 0.000 2.083 58 R HA -0.196 4.144 4.340 0.000 0.000 0.237 58 R C 2.165 178.468 176.300 0.005 0.000 1.137 58 R CA 1.628 57.731 56.100 0.005 0.000 0.951 58 R CB -0.433 29.870 30.300 0.005 0.000 0.851 58 R HN 0.541 nan 8.270 nan 0.000 0.434 59 A N 0.504 123.325 122.820 0.003 0.000 1.898 59 A HA -0.006 4.314 4.320 0.000 0.000 0.216 59 A C 1.289 178.873 177.584 0.001 0.000 1.181 59 A CA 0.932 52.970 52.037 0.002 0.000 0.620 59 A CB -0.423 18.578 19.000 0.001 0.000 0.819 59 A HN 0.166 nan 8.150 nan 0.000 0.442 63 A N 1.736 124.556 122.820 -0.000 0.000 1.917 63 A HA -0.242 4.078 4.320 0.000 0.000 0.219 63 A C 1.997 179.563 177.584 -0.029 0.000 1.182 63 A CA 2.167 54.197 52.037 -0.013 0.000 0.633 63 A CB -0.538 18.453 19.000 -0.015 0.000 0.819 63 A HN 0.124 nan 8.150 nan 0.000 0.448 64 R N -0.459 120.025 120.500 -0.027 0.000 2.096 64 R HA -0.117 4.223 4.340 0.000 0.000 0.235 64 R C 1.968 178.243 176.300 -0.042 0.000 1.127 64 R CA 1.602 57.666 56.100 -0.061 0.000 0.968 64 R CB -0.225 30.067 30.300 -0.013 0.000 0.861 64 R HN 0.618 nan 8.270 nan 0.000 0.440 65 N N -0.330 118.405 118.700 0.059 0.000 2.216 65 N HA -0.116 4.624 4.740 0.000 0.000 0.183 65 N C 1.746 177.312 175.510 0.093 0.000 1.017 65 N CA 1.133 54.271 53.050 0.147 0.000 0.861 65 N CB 0.049 38.597 38.487 0.100 0.000 0.986 65 N HN 0.055 nan 8.380 nan 0.000 0.428 66 V N 1.674 121.607 119.914 0.032 0.000 2.295 66 V HA -0.223 3.897 4.120 0.000 0.000 0.246 66 V C 2.699 178.791 176.094 -0.003 0.000 1.049 66 V CA 2.247 64.557 62.300 0.017 0.000 1.024 66 V CB -1.149 30.676 31.823 0.003 0.000 0.648 66 V HN 0.516 nan 8.190 nan 0.000 0.447 67 T N -2.390 112.129 114.554 -0.058 0.000 2.881 67 T HA -0.264 4.086 4.350 0.000 0.000 0.270 67 T C 1.612 176.249 174.700 -0.104 0.000 1.068 67 T CA 1.921 63.962 62.100 -0.098 0.000 1.131 67 T CB -0.632 68.145 68.868 -0.152 0.000 0.871 67 T HN 0.649 nan 8.240 nan 0.000 0.479 68 H N 0.173 119.245 119.070 0.004 0.000 2.389 68 H HA 0.194 4.750 4.556 0.000 0.000 0.299 68 H C 2.036 177.366 175.328 0.004 0.000 1.081 68 H CA 1.080 57.131 56.048 0.004 0.000 1.345 68 H CB -0.156 29.607 29.762 0.003 0.000 1.393 68 H HN 0.161 nan 8.280 nan 0.000 0.520 69 L N -0.216 121.079 121.223 0.119 0.000 1.994 69 L HA -0.162 4.178 4.340 0.000 0.000 0.208 69 L C 2.199 179.096 176.870 0.044 0.000 1.071 69 L CA 1.054 55.934 54.840 0.067 0.000 0.745 69 L CB -0.562 41.525 42.059 0.046 0.000 0.892 69 L HN 0.234 nan 8.230 nan 0.000 0.431 70 L N -0.827 120.414 121.223 0.029 0.000 1.997 70 L HA -0.312 4.028 4.340 0.000 0.000 0.216 70 L C 2.641 179.526 176.870 0.025 0.000 1.074 70 L CA 1.909 56.760 54.840 0.018 0.000 0.763 70 L CB -0.627 41.434 42.059 0.004 0.000 0.890 70 L HN 0.364 nan 8.230 nan 0.000 0.434 71 Q N -1.021 118.797 119.800 0.030 0.000 2.077 71 Q HA -0.259 4.081 4.340 0.000 0.000 0.206 71 Q C 2.217 178.241 176.000 0.040 0.000 0.989 71 Q CA 2.020 57.845 55.803 0.037 0.000 0.853 71 Q CB -0.233 28.538 28.738 0.055 0.000 0.907 71 Q HN 0.553 nan 8.270 nan 0.000 0.418 72 Q N -0.257 119.570 119.800 0.045 0.000 2.050 72 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 72 Q C 1.928 177.942 176.000 0.024 0.000 0.980 72 Q CA 1.449 57.272 55.803 0.034 0.000 0.840 72 Q CB -0.160 28.598 28.738 0.033 0.000 0.898 72 Q HN 0.480 nan 8.270 nan 0.000 0.424 73 E N 0.843 121.056 120.200 0.023 0.000 2.077 73 E HA -0.119 4.231 4.350 0.000 0.000 0.193 73 E C 2.297 178.909 176.600 0.020 0.000 0.989 73 E CA 0.632 57.042 56.400 0.016 0.000 0.800 73 E CB -0.385 29.324 29.700 0.014 0.000 0.746 73 E HN 0.341 nan 8.360 nan 0.000 0.452 74 L N 0.794 122.034 121.223 0.028 0.000 2.012 74 L HA -0.194 4.146 4.340 0.000 0.000 0.210 74 L C 2.544 179.440 176.870 0.043 0.000 1.073 74 L CA 1.621 56.484 54.840 0.039 0.000 0.748 74 L CB -0.872 41.209 42.059 0.037 0.000 0.891 74 L HN 0.134 nan 8.230 nan 0.000 0.431 75 T N -0.822 113.753 114.554 0.035 0.000 2.635 75 T HA -0.265 4.085 4.350 0.000 0.000 0.267 75 T C 1.754 176.470 174.700 0.028 0.000 1.040 75 T CA 1.635 63.755 62.100 0.033 0.000 1.156 75 T CB -0.254 68.630 68.868 0.026 0.000 0.863 75 T HN 0.372 nan 8.240 nan 0.000 0.430 76 E N 0.641 120.850 120.200 0.016 0.000 2.070 76 E HA -0.162 4.188 4.350 0.000 0.000 0.197 76 E C 2.563 179.156 176.600 -0.012 0.000 1.004 76 E CA 1.156 57.555 56.400 -0.001 0.000 0.805 76 E CB -0.238 29.457 29.700 -0.008 0.000 0.744 76 E HN 0.506 nan 8.360 nan 0.000 0.451 77 A N 0.997 123.818 122.820 0.001 0.000 1.933 77 A HA -0.264 4.056 4.320 0.000 0.000 0.218 77 A C 2.069 179.684 177.584 0.051 0.000 1.175 77 A CA 1.685 53.712 52.037 -0.016 0.000 0.628 77 A CB -0.500 18.524 19.000 0.041 0.000 0.814 77 A HN 0.263 nan 8.150 nan 0.000 0.444 78 Q N -0.104 119.762 119.800 0.109 0.000 2.020 78 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 78 Q C 2.158 178.232 176.000 0.123 0.000 0.982 78 Q CA 2.200 58.101 55.803 0.162 0.000 0.838 78 Q CB -0.215 28.583 28.738 0.100 0.000 0.899 78 Q HN 0.658 nan 8.270 nan 0.000 0.423 79 K N -0.556 119.877 120.400 0.054 0.000 2.044 79 K HA -0.169 4.151 4.320 0.000 0.000 0.210 79 K C 1.978 178.584 176.600 0.010 0.000 1.049 79 K CA 1.644 57.950 56.287 0.031 0.000 0.927 79 K CB -0.670 31.836 32.500 0.010 0.000 0.713 79 K HN 0.378 nan 8.250 nan 0.000 0.443 80 G N 0.425 109.196 108.800 -0.049 0.000 2.513 80 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 80 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 80 G C 1.233 176.053 174.900 -0.133 0.000 1.160 80 G CA 1.143 46.160 45.100 -0.139 0.000 0.767 80 G HN 0.294 nan 8.290 nan 0.000 0.571 81 F N 0.977 120.924 119.950 -0.004 0.000 2.113 81 F HA -0.007 4.520 4.527 -0.000 0.000 0.297 81 F C 3.140 178.936 175.800 -0.007 0.000 1.103 81 F CA 1.564 59.561 58.000 -0.005 0.000 1.248 81 F CB -0.609 38.388 39.000 -0.004 0.000 0.999 81 F HN 0.191 nan 8.300 nan 0.000 0.475 82 Q N -0.173 119.736 119.800 0.183 0.000 2.124 82 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 82 Q C 1.591 177.627 176.000 0.061 0.000 0.977 82 Q CA 1.619 57.482 55.803 0.099 0.000 0.850 82 Q CB -0.285 28.495 28.738 0.070 0.000 0.901 82 Q HN 0.359 nan 8.270 nan 0.000 0.429 83 D N -0.141 120.284 120.400 0.042 0.000 2.149 83 D HA -0.086 4.554 4.640 0.000 0.000 0.201 83 D C 1.863 178.171 176.300 0.014 0.000 0.972 83 D CA 0.629 54.638 54.000 0.016 0.000 0.835 83 D CB -0.043 40.755 40.800 -0.003 0.000 0.966 83 D HN 0.004 nan 8.370 nan 0.000 0.476 84 V N 0.806 120.734 119.914 0.024 0.000 2.515 84 V HA -0.169 3.951 4.120 0.000 0.000 0.250 84 V C 2.318 178.437 176.094 0.042 0.000 1.058 84 V CA 1.438 63.754 62.300 0.027 0.000 1.064 84 V CB -0.225 31.619 31.823 0.034 0.000 0.675 84 V HN 0.216 nan 8.190 nan 0.000 0.461 85 E N 0.059 120.296 120.200 0.061 0.000 2.152 85 E HA -0.153 4.197 4.350 0.000 0.000 0.192 85 E C 2.199 178.802 176.600 0.006 0.000 0.983 85 E CA 1.113 57.536 56.400 0.039 0.000 0.818 85 E CB -0.104 29.622 29.700 0.044 0.000 0.758 85 E HN 0.583 nan 8.360 nan 0.000 0.467 86 A N 0.702 123.525 122.820 0.005 0.000 1.929 86 A HA -0.175 4.145 4.320 0.000 0.000 0.216 86 A C 2.030 179.597 177.584 -0.027 0.000 1.176 86 A CA 1.160 53.190 52.037 -0.012 0.000 0.628 86 A CB -0.384 18.615 19.000 -0.001 0.000 0.816 86 A HN 0.267 nan 8.150 nan 0.000 0.444 87 Q N -0.426 119.364 119.800 -0.016 0.000 2.096 87 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 87 Q C 2.385 178.365 176.000 -0.035 0.000 0.982 87 Q CA 1.649 57.440 55.803 -0.020 0.000 0.850 87 Q CB -0.413 28.318 28.738 -0.011 0.000 0.901 87 Q HN 0.688 nan 8.270 nan 0.000 0.422 88 A N 0.831 123.633 122.820 -0.030 0.000 1.930 88 A HA -0.091 4.229 4.320 0.000 0.000 0.217 88 A C 2.267 179.804 177.584 -0.078 0.000 1.175 88 A CA 1.485 53.500 52.037 -0.036 0.000 0.627 88 A CB -0.723 18.266 19.000 -0.018 0.000 0.815 88 A HN 0.406 nan 8.150 nan 0.000 0.443 89 A N -1.191 121.563 122.820 -0.109 0.000 1.933 89 A HA -0.066 4.254 4.320 0.000 0.000 0.218 89 A C 2.294 179.674 177.584 -0.341 0.000 1.175 89 A CA 2.229 54.132 52.037 -0.224 0.000 0.628 89 A CB -1.126 17.752 19.000 -0.202 0.000 0.814 89 A HN 0.406 nan 8.150 nan 0.000 0.444 90 T N 0.070 114.512 114.554 -0.187 0.000 2.737 90 T HA 0.009 4.359 4.350 0.000 0.000 0.265 90 T C 2.260 176.918 174.700 -0.070 0.000 1.038 90 T CA 1.523 63.550 62.100 -0.121 0.000 1.144 90 T CB -0.441 68.404 68.868 -0.038 0.000 0.866 90 T HN 0.592 nan 8.240 nan 0.000 0.434 91 A N 2.053 124.840 122.820 -0.055 0.000 1.917 91 A HA -0.202 4.118 4.320 0.000 0.000 0.219 91 A C 2.126 179.699 177.584 -0.017 0.000 1.182 91 A CA 1.945 53.968 52.037 -0.023 0.000 0.633 91 A CB -0.860 18.128 19.000 -0.020 0.000 0.819 91 A HN 0.635 nan 8.150 nan 0.000 0.448 92 N N -1.620 117.045 118.700 -0.059 0.000 2.188 92 N HA -0.158 4.582 4.740 0.000 0.000 0.184 92 N C 1.646 177.197 175.510 0.067 0.000 1.018 92 N CA 1.085 54.121 53.050 -0.023 0.000 0.858 92 N CB -0.260 38.194 38.487 -0.055 0.000 0.989 92 N HN 0.550 nan 8.380 nan 0.000 0.426 93 H N 0.817 119.890 119.070 0.005 0.000 2.326 93 H HA -0.005 4.551 4.556 0.000 0.000 0.301 93 H C 2.145 177.476 175.328 0.004 0.000 1.081 93 H CA 1.119 57.169 56.048 0.004 0.000 1.334 93 H CB -0.753 29.012 29.762 0.004 0.000 1.385 93 H HN 0.123 nan 8.280 nan 0.000 0.504 94 T N 1.340 115.976 114.554 0.136 0.000 2.699 94 T HA -0.093 4.257 4.350 0.000 0.000 0.268 94 T C 1.431 176.162 174.700 0.052 0.000 1.036 94 T CA 0.865 63.009 62.100 0.073 0.000 1.147 94 T CB -0.431 68.465 68.868 0.046 0.000 0.862 94 T HN -0.032 nan 8.240 nan 0.000 0.446 101 S N 0.077 115.779 115.700 0.003 0.000 2.383 101 S HA -0.086 4.384 4.470 0.000 0.000 0.227 101 S C 1.850 176.451 174.600 0.002 0.000 1.026 101 S CA 1.688 59.890 58.200 0.002 0.000 0.981 101 S CB -0.277 62.925 63.200 0.003 0.000 0.818 101 S HN 0.552 nan 8.310 nan 0.000 0.472 102 L N 2.259 123.484 121.223 0.004 0.000 1.988 102 L HA -0.093 4.247 4.340 0.000 0.000 0.207 102 L C 1.717 178.589 176.870 0.002 0.000 1.071 102 L CA 1.928 56.770 54.840 0.003 0.000 0.744 102 L CB -0.891 41.171 42.059 0.004 0.000 0.893 102 L HN 0.095 nan 8.230 nan 0.000 0.433 103 D N -0.231 120.171 120.400 0.003 0.000 2.158 103 D HA -0.215 4.425 4.640 0.000 0.000 0.197 103 D C 2.124 178.425 176.300 0.001 0.000 0.995 103 D CA 1.604 55.605 54.000 0.002 0.000 0.846 103 D CB -0.150 40.651 40.800 0.002 0.000 0.941 103 D HN 0.519 nan 8.370 nan 0.000 0.456 104 A N 0.397 123.217 122.820 0.001 0.000 1.930 104 A HA -0.155 4.165 4.320 0.000 0.000 0.217 104 A C 2.131 179.716 177.584 0.000 0.000 1.175 104 A CA 1.563 53.600 52.037 -0.000 0.000 0.627 104 A CB -0.382 18.617 19.000 -0.001 0.000 0.815 104 A HN 0.099 nan 8.150 nan 0.000 0.443 105 E N 0.171 120.371 120.200 0.001 0.000 2.106 105 E HA -0.110 4.240 4.350 0.000 0.000 0.192 105 E C 1.911 178.511 176.600 0.001 0.000 0.984 105 E CA 1.497 57.898 56.400 0.001 0.000 0.806 105 E CB -0.138 29.563 29.700 0.001 0.000 0.750 105 E HN 0.609 nan 8.360 nan 0.000 0.458 106 K N -0.491 119.910 120.400 0.001 0.000 2.103 106 K HA 0.029 4.349 4.320 0.000 0.000 0.204 106 K C 2.062 178.662 176.600 0.000 0.000 1.052 106 K CA 0.890 57.178 56.287 0.001 0.000 0.945 106 K CB -0.096 32.404 32.500 0.001 0.000 0.722 106 K HN 0.144 nan 8.250 nan 0.000 0.443 107 A N 1.382 124.202 122.820 0.000 0.000 1.858 107 A HA -0.271 4.049 4.320 0.000 0.000 0.216 107 A C 2.142 179.726 177.584 0.000 0.000 1.190 107 A CA 1.703 53.740 52.037 0.000 0.000 0.617 107 A CB -0.635 18.366 19.000 0.000 0.000 0.827 107 A HN 0.382 nan 8.150 nan 0.000 0.443 108 Q N -0.592 119.208 119.800 -0.000 0.000 2.119 108 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 108 Q C 2.005 178.004 176.000 -0.000 0.000 0.972 108 Q CA 1.573 57.376 55.803 -0.000 0.000 0.847 108 Q CB -0.515 28.222 28.738 -0.000 0.000 0.903 108 Q HN 0.569 nan 8.270 nan 0.000 0.433 109 G N 0.962 109.762 108.800 -0.000 0.000 2.453 109 G HA2 -0.367 3.593 3.960 0.000 0.000 0.215 109 G HA3 -0.367 3.593 3.960 0.000 0.000 0.215 109 G C 1.251 176.150 174.900 -0.001 0.000 1.201 109 G CA 0.904 46.004 45.100 -0.001 0.000 0.784 109 G HN 0.507 nan 8.290 nan 0.000 0.545 110 Q N 0.359 120.159 119.800 -0.001 0.000 2.112 110 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 110 Q C 2.456 178.455 176.000 -0.001 0.000 0.987 110 Q CA 2.099 57.901 55.803 -0.001 0.000 0.858 110 Q CB -0.240 28.498 28.738 -0.000 0.000 0.905 110 Q HN 0.565 nan 8.270 nan 0.000 0.420 111 K N 0.273 120.673 120.400 -0.000 0.000 2.057 111 K HA -0.216 4.104 4.320 0.000 0.000 0.207 111 K C 2.131 178.731 176.600 -0.001 0.000 1.049 111 K CA 1.618 57.905 56.287 -0.000 0.000 0.931 111 K CB -0.044 32.456 32.500 0.000 0.000 0.714 111 K HN -0.023 nan 8.250 nan 0.000 0.440 112 K N 0.413 120.812 120.400 -0.001 0.000 2.057 112 K HA -0.089 4.231 4.320 0.000 0.000 0.207 112 K C 1.796 178.394 176.600 -0.002 0.000 1.049 112 K CA 1.319 57.605 56.287 -0.002 0.000 0.931 112 K CB -0.213 32.286 32.500 -0.002 0.000 0.714 112 K HN 0.014 nan 8.250 nan 0.000 0.440 113 V N 0.924 120.836 119.914 -0.003 0.000 2.255 113 V HA -0.252 3.868 4.120 0.000 0.000 0.247 113 V C 2.099 178.190 176.094 -0.004 0.000 1.051 113 V CA 2.188 64.486 62.300 -0.004 0.000 1.018 113 V CB -0.529 31.292 31.823 -0.003 0.000 0.641 113 V HN 0.392 nan 8.190 nan 0.000 0.445 114 E N -0.039 120.159 120.200 -0.003 0.000 2.108 114 E HA -0.284 4.066 4.350 0.000 0.000 0.203 114 E C 2.259 178.857 176.600 -0.002 0.000 1.022 114 E CA 1.967 58.366 56.400 -0.002 0.000 0.823 114 E CB -0.303 29.397 29.700 -0.000 0.000 0.744 114 E HN 0.647 nan 8.360 nan 0.000 0.456 115 E N -0.346 119.853 120.200 -0.002 0.000 2.085 115 E HA -0.198 4.152 4.350 0.000 0.000 0.194 115 E C 2.017 178.614 176.600 -0.004 0.000 0.994 115 E CA 1.042 57.441 56.400 -0.002 0.000 0.801 115 E CB -0.072 29.627 29.700 -0.001 0.000 0.743 115 E HN 0.275 nan 8.360 nan 0.000 0.453 116 L N 0.569 121.789 121.223 -0.006 0.000 2.131 116 L HA -0.100 4.240 4.340 0.000 0.000 0.206 116 L C 2.516 179.378 176.870 -0.013 0.000 1.087 116 L CA 0.674 55.509 54.840 -0.009 0.000 0.767 116 L CB -0.249 41.805 42.059 -0.008 0.000 0.917 116 L HN 0.063 nan 8.230 nan 0.000 0.441 117 E N 0.320 120.512 120.200 -0.013 0.000 2.072 117 E HA -0.155 4.195 4.350 0.000 0.000 0.191 117 E C 2.175 178.761 176.600 -0.023 0.000 0.985 117 E CA 1.329 57.718 56.400 -0.019 0.000 0.801 117 E CB -0.280 29.411 29.700 -0.014 0.000 0.750 117 E HN 0.522 nan 8.360 nan 0.000 0.452 118 G N 1.339 110.130 108.800 -0.014 0.000 2.440 118 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 118 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 118 G C 1.500 176.391 174.900 -0.016 0.000 1.154 118 G CA 0.926 46.020 45.100 -0.010 0.000 0.767 118 G HN 0.272 nan 8.290 nan 0.000 0.552 119 E N -0.191 120.000 120.200 -0.014 0.000 2.051 119 E HA -0.077 4.273 4.350 0.000 0.000 0.192 119 E C 2.525 179.107 176.600 -0.031 0.000 0.991 119 E CA 0.642 57.033 56.400 -0.014 0.000 0.799 119 E CB -0.168 29.526 29.700 -0.010 0.000 0.748 119 E HN 0.499 nan 8.360 nan 0.000 0.449 120 I N 0.861 121.408 120.570 -0.038 0.000 2.151 120 I HA -0.335 3.835 4.170 0.000 0.000 0.243 120 I C 2.740 178.799 176.117 -0.097 0.000 1.080 120 I CA 1.818 63.086 61.300 -0.054 0.000 1.339 120 I CB -0.591 37.382 38.000 -0.046 0.000 1.039 120 I HN 0.368 nan 8.210 nan 0.000 0.409 121 T N -2.666 111.816 114.554 -0.121 0.000 2.674 121 T HA -0.185 4.165 4.350 0.000 0.000 0.265 121 T C 1.860 176.338 174.700 -0.371 0.000 1.039 121 T CA 1.920 63.871 62.100 -0.247 0.000 1.150 121 T CB -1.043 67.711 68.868 -0.190 0.000 0.864 121 T HN 0.201 nan 8.240 nan 0.000 0.427 122 T N 2.169 116.635 114.554 -0.146 0.000 2.721 122 T HA -0.041 4.309 4.350 0.000 0.000 0.268 122 T C 1.715 176.403 174.700 -0.019 0.000 1.038 122 T CA 1.236 63.336 62.100 -0.000 0.000 1.145 122 T CB -0.510 68.387 68.868 0.048 0.000 0.858 122 T HN 0.124 nan 8.240 nan 0.000 0.459 123 L N 1.399 122.589 121.223 -0.054 0.000 2.156 123 L HA 0.087 4.428 4.340 0.000 0.000 0.208 123 L C 2.253 179.097 176.870 -0.044 0.000 1.095 123 L CA 1.245 56.067 54.840 -0.031 0.000 0.770 123 L CB -0.795 41.247 42.059 -0.028 0.000 0.914 123 L HN 0.228 nan 8.230 nan 0.000 0.439 124 N N -1.038 117.592 118.700 -0.116 0.000 2.216 124 N HA -0.148 4.592 4.740 0.000 0.000 0.183 124 N C 1.777 177.263 175.510 -0.042 0.000 1.017 124 N CA 1.040 54.026 53.050 -0.106 0.000 0.861 124 N CB -0.118 38.272 38.487 -0.163 0.000 0.986 124 N HN 0.546 nan 8.380 nan 0.000 0.428 125 H N 1.059 120.129 119.070 0.000 0.000 2.267 125 H HA -0.025 4.531 4.556 0.000 0.000 0.297 125 H C 1.981 177.309 175.328 0.000 0.000 1.080 125 H CA 1.326 57.374 56.048 0.000 0.000 1.278 125 H CB 0.187 29.949 29.762 0.000 0.000 1.365 125 H HN 0.125 nan 8.280 nan 0.000 0.489 126 K N 0.265 120.742 120.400 0.129 0.000 2.103 126 K HA -0.167 4.153 4.320 0.000 0.000 0.207 126 K C 2.111 178.739 176.600 0.047 0.000 1.048 126 K CA 1.109 57.438 56.287 0.070 0.000 0.930 126 K CB -0.182 32.346 32.500 0.046 0.000 0.716 126 K HN 0.082 nan 8.250 nan 0.000 0.444 127 L N 1.780 123.025 121.223 0.037 0.000 2.083 127 L HA -0.192 4.148 4.340 0.000 0.000 0.209 127 L C 2.068 178.954 176.870 0.026 0.000 1.083 127 L CA 1.680 56.533 54.840 0.022 0.000 0.752 127 L CB -0.293 41.772 42.059 0.009 0.000 0.899 127 L HN 0.151 nan 8.230 nan 0.000 0.433 128 Q N -0.855 118.970 119.800 0.040 0.000 2.119 128 Q HA -0.192 4.148 4.340 0.000 0.000 0.201 128 Q C 1.724 177.743 176.000 0.030 0.000 0.972 128 Q CA 1.640 57.466 55.803 0.038 0.000 0.847 128 Q CB -0.092 28.680 28.738 0.057 0.000 0.903 128 Q HN 0.530 nan 8.270 nan 0.000 0.433 129 D N 0.371 120.791 120.400 0.034 0.000 2.084 129 D HA -0.108 4.532 4.640 0.000 0.000 0.196 129 D C 1.804 178.113 176.300 0.016 0.000 0.985 129 D CA 1.388 55.401 54.000 0.022 0.000 0.826 129 D CB -0.307 40.506 40.800 0.021 0.000 0.978 129 D HN 0.242 nan 8.370 nan 0.000 0.456 130 A N 0.401 123.231 122.820 0.017 0.000 1.902 130 A HA -0.170 4.150 4.320 0.000 0.000 0.217 130 A C 2.380 179.971 177.584 0.011 0.000 1.181 130 A CA 2.013 54.058 52.037 0.012 0.000 0.623 130 A CB -0.741 18.266 19.000 0.012 0.000 0.818 130 A HN 0.192 nan 8.150 nan 0.000 0.443 131 S N -0.807 114.901 115.700 0.012 0.000 2.383 131 S HA 0.008 4.478 4.470 0.000 0.000 0.227 131 S C 2.178 176.784 174.600 0.009 0.000 1.026 131 S CA 1.283 59.489 58.200 0.010 0.000 0.981 131 S CB -0.383 62.824 63.200 0.011 0.000 0.818 131 S HN 0.775 nan 8.310 nan 0.000 0.472 132 A N 0.700 123.526 122.820 0.010 0.000 1.930 132 A HA -0.068 4.252 4.320 0.000 0.000 0.217 132 A C 1.944 179.532 177.584 0.006 0.000 1.175 132 A CA 1.876 53.919 52.037 0.008 0.000 0.627 132 A CB -0.657 18.348 19.000 0.009 0.000 0.815 132 A HN 0.538 nan 8.150 nan 0.000 0.443 133 E N -0.161 120.043 120.200 0.007 0.000 2.072 133 E HA -0.096 4.254 4.350 0.000 0.000 0.191 133 E C 1.847 178.450 176.600 0.004 0.000 0.985 133 E CA 1.321 57.724 56.400 0.005 0.000 0.801 133 E CB -0.331 29.373 29.700 0.006 0.000 0.750 133 E HN 0.249 nan 8.360 nan 0.000 0.452 134 V N 1.257 121.174 119.914 0.005 0.000 2.220 134 V HA -0.266 3.854 4.120 0.000 0.000 0.246 134 V C 2.284 178.380 176.094 0.004 0.000 1.049 134 V CA 2.158 64.460 62.300 0.004 0.000 1.003 134 V CB -0.608 31.217 31.823 0.004 0.000 0.634 134 V HN 0.300 nan 8.190 nan 0.000 0.444 135 E N -0.052 120.151 120.200 0.004 0.000 2.086 135 E HA -0.300 4.050 4.350 0.000 0.000 0.200 135 E C 2.291 178.893 176.600 0.003 0.000 1.012 135 E CA 1.919 58.322 56.400 0.003 0.000 0.812 135 E CB -0.467 29.235 29.700 0.004 0.000 0.743 135 E HN 0.532 nan 8.360 nan 0.000 0.453 136 R N 0.254 120.756 120.500 0.003 0.000 2.080 136 R HA -0.171 4.169 4.340 0.000 0.000 0.236 136 R C 2.377 178.678 176.300 0.002 0.000 1.137 136 R CA 1.320 57.422 56.100 0.003 0.000 0.943 136 R CB -0.268 30.033 30.300 0.003 0.000 0.846 136 R HN 0.076 nan 8.270 nan 0.000 0.431 137 L N 0.948 122.172 121.223 0.002 0.000 2.201 137 L HA -0.057 4.283 4.340 0.000 0.000 0.212 137 L C 2.469 179.340 176.870 0.002 0.000 1.105 137 L CA 1.526 56.367 54.840 0.002 0.000 0.775 137 L CB -0.618 41.442 42.059 0.002 0.000 0.913 137 L HN 0.172 nan 8.230 nan 0.000 0.440 138 R N -0.965 119.536 120.500 0.002 0.000 2.070 138 R HA -0.107 4.233 4.340 0.000 0.000 0.233 138 R C 2.392 178.693 176.300 0.002 0.000 1.137 138 R CA 1.367 57.468 56.100 0.002 0.000 0.945 138 R CB -0.151 30.150 30.300 0.002 0.000 0.845 138 R HN 0.296 nan 8.270 nan 0.000 0.430 139 R N 0.110 120.611 120.500 0.002 0.000 2.081 139 R HA -0.165 4.175 4.340 0.000 0.000 0.235 139 R C 2.287 178.588 176.300 0.001 0.000 1.131 139 R CA 1.548 57.649 56.100 0.001 0.000 0.960 139 R CB -0.279 30.022 30.300 0.002 0.000 0.856 139 R HN 0.377 nan 8.270 nan 0.000 0.436 140 E N 0.893 121.094 120.200 0.001 0.000 2.118 140 E HA -0.222 4.128 4.350 0.000 0.000 0.195 140 E C 1.868 178.468 176.600 0.001 0.000 0.992 140 E CA 1.096 57.496 56.400 0.001 0.000 0.804 140 E CB -0.033 29.668 29.700 0.001 0.000 0.741 140 E HN 0.245 nan 8.360 nan 0.000 0.458 141 N N 0.309 119.010 118.700 0.001 0.000 2.171 141 N HA -0.177 4.563 4.740 0.000 0.000 0.184 141 N C 1.898 177.408 175.510 0.001 0.000 1.021 141 N CA 1.010 54.061 53.050 0.001 0.000 0.854 141 N CB -0.035 38.453 38.487 0.001 0.000 0.994 141 N HN 0.325 nan 8.380 nan 0.000 0.426 142 Q N 0.469 120.270 119.800 0.001 0.000 2.167 142 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 142 Q C 1.927 177.927 176.000 0.001 0.000 0.970 142 Q CA 0.822 56.626 55.803 0.001 0.000 0.855 142 Q CB 0.308 29.046 28.738 0.001 0.000 0.911 142 Q HN 0.140 nan 8.270 nan 0.000 0.438 143 V N 0.861 120.775 119.914 0.001 0.000 2.358 143 V HA -0.259 3.861 4.120 0.000 0.000 0.246 143 V C 2.207 178.302 176.094 0.001 0.000 1.047 143 V CA 1.385 63.685 62.300 0.001 0.000 1.035 143 V CB -0.384 31.440 31.823 0.001 0.000 0.658 143 V HN 0.415 nan 8.190 nan 0.000 0.452 144 L N -0.208 121.015 121.223 0.001 0.000 2.217 144 L HA -0.089 4.251 4.340 0.000 0.000 0.211 144 L C 2.613 179.484 176.870 0.001 0.000 1.107 144 L CA 1.499 56.339 54.840 0.001 0.000 0.783 144 L CB -0.575 41.485 42.059 0.001 0.000 0.919 144 L HN 0.402 nan 8.230 nan 0.000 0.442 145 S N -0.309 115.392 115.700 0.001 0.000 2.423 145 S HA -0.104 4.366 4.470 0.000 0.000 0.231 145 S C 1.887 176.488 174.600 0.001 0.000 1.014 145 S CA 0.829 59.029 58.200 0.001 0.000 0.965 145 S CB 0.020 63.221 63.200 0.001 0.000 0.785 145 S HN 0.197 nan 8.310 nan 0.000 0.495 146 V N 1.823 121.738 119.914 0.001 0.000 2.453 146 V HA -0.032 4.088 4.120 0.000 0.000 0.247 146 V C 2.619 178.713 176.094 0.000 0.000 1.048 146 V CA 1.586 63.887 62.300 0.001 0.000 1.049 146 V CB -0.613 31.210 31.823 0.001 0.000 0.672 146 V HN 0.427 nan 8.190 nan 0.000 0.457 147 R N -0.363 120.137 120.500 0.000 0.000 2.070 147 R HA -0.128 4.212 4.340 0.000 0.000 0.233 147 R C 2.224 178.524 176.300 0.000 0.000 1.137 147 R CA 1.799 57.900 56.100 0.000 0.000 0.945 147 R CB -0.463 29.837 30.300 0.000 0.000 0.845 147 R HN 0.361 nan 8.270 nan 0.000 0.430 148 I N -0.004 120.566 120.570 0.000 0.000 2.286 148 I HA -0.091 4.079 4.170 0.000 0.000 0.245 148 I C 0.715 176.832 176.117 0.000 0.000 1.104 148 I CA 0.985 62.286 61.300 0.000 0.000 1.397 148 I CB 0.138 38.138 38.000 0.000 0.000 1.072 148 I HN 0.189 nan 8.210 nan 0.000 0.417 149 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