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_J 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 0.002 0.000 1.382 51 E CA 0.000 56.401 56.400 0.002 0.000 0.976 51 E CB 0.000 29.701 29.700 0.001 0.000 0.812 52 A N 1.632 124.453 122.820 0.002 0.000 1.988 52 A HA 0.700 5.021 4.320 0.001 0.000 0.198 52 A C 2.313 179.898 177.584 0.002 0.000 1.507 52 A CA 1.054 53.092 52.037 0.002 0.000 0.901 52 A CB -0.133 18.867 19.000 0.001 0.000 1.007 52 A HN 0.341 nan 8.150 nan 0.000 0.502 53 A N 0.417 123.238 122.820 0.002 0.000 1.986 53 A HA -0.197 4.123 4.320 0.001 0.000 0.220 53 A C 2.195 179.780 177.584 0.002 0.000 1.171 53 A CA 1.806 53.845 52.037 0.002 0.000 0.640 53 A CB -0.456 18.545 19.000 0.002 0.000 0.811 53 A HN 0.505 nan 8.150 nan 0.000 0.451 54 R N -0.899 119.602 120.500 0.002 0.000 2.055 54 R HA -0.064 4.277 4.340 0.001 0.000 0.226 54 R C 1.685 177.987 176.300 0.003 0.000 1.135 54 R CA 1.154 57.256 56.100 0.003 0.000 0.959 54 R CB -0.373 29.928 30.300 0.003 0.000 0.854 54 R HN 0.410 nan 8.270 nan 0.000 0.431 55 D N -0.201 120.201 120.400 0.003 0.000 2.158 55 D HA -0.141 4.499 4.640 0.001 0.000 0.197 55 D C 1.747 178.049 176.300 0.003 0.000 0.995 55 D CA 1.615 55.617 54.000 0.003 0.000 0.846 55 D CB -0.437 40.364 40.800 0.002 0.000 0.941 55 D HN 0.404 nan 8.370 nan 0.000 0.456 56 G N 0.343 109.145 108.800 0.003 0.000 2.394 56 G HA2 -0.183 3.777 3.960 0.001 0.000 0.214 56 G HA3 -0.183 3.777 3.960 0.001 0.000 0.214 56 G C 1.602 176.504 174.900 0.003 0.000 1.176 56 G CA 0.366 45.467 45.100 0.003 0.000 0.786 56 G HN 0.240 nan 8.290 nan 0.000 0.533 57 L N 0.715 121.940 121.223 0.004 0.000 2.043 57 L HA -0.035 4.305 4.340 0.001 0.000 0.212 57 L C 2.771 179.645 176.870 0.006 0.000 1.075 57 L CA 2.307 57.150 54.840 0.005 0.000 0.752 57 L CB -0.447 41.615 42.059 0.005 0.000 0.891 57 L HN 0.274 nan 8.230 nan 0.000 0.432 58 R N -0.870 119.633 120.500 0.006 0.000 2.066 58 R HA -0.119 4.221 4.340 0.001 0.000 0.232 58 R C 2.250 178.554 176.300 0.007 0.000 1.131 58 R CA 1.324 57.428 56.100 0.007 0.000 0.955 58 R CB -0.474 29.830 30.300 0.006 0.000 0.851 58 R HN 0.446 nan 8.270 nan 0.000 0.432 59 A N 0.764 123.588 122.820 0.006 0.000 1.927 59 A HA -0.097 4.223 4.320 0.001 0.000 0.220 59 A C 1.255 178.843 177.584 0.006 0.000 1.185 59 A CA 1.580 53.620 52.037 0.005 0.000 0.639 59 A CB -0.700 18.302 19.000 0.004 0.000 0.820 59 A HN 0.199 nan 8.150 nan 0.000 0.451 63 A N 2.418 125.245 122.820 0.013 0.000 1.903 63 A HA -0.247 4.074 4.320 0.001 0.000 0.219 63 A C 2.137 179.722 177.584 0.003 0.000 1.191 63 A CA 2.222 54.262 52.037 0.005 0.000 0.638 63 A CB -0.652 18.347 19.000 -0.002 0.000 0.823 63 A HN 0.113 nan 8.150 nan 0.000 0.451 64 R N -0.662 119.845 120.500 0.012 0.000 2.075 64 R HA -0.137 4.204 4.340 0.001 0.000 0.232 64 R C 1.922 178.264 176.300 0.070 0.000 1.126 64 R CA 1.548 57.653 56.100 0.008 0.000 0.963 64 R CB -0.390 29.929 30.300 0.032 0.000 0.858 64 R HN 0.611 nan 8.270 nan 0.000 0.435 65 N N 0.302 119.071 118.700 0.115 0.000 2.043 65 N HA -0.154 4.587 4.740 0.001 0.000 0.193 65 N C 1.934 177.518 175.510 0.124 0.000 1.037 65 N CA 1.360 54.510 53.050 0.166 0.000 0.851 65 N CB -0.605 37.935 38.487 0.088 0.000 1.027 65 N HN 0.016 nan 8.380 nan 0.000 0.422 66 V N 1.614 121.564 119.914 0.059 0.000 2.282 66 V HA -0.265 3.856 4.120 0.001 0.000 0.249 66 V C 2.632 178.740 176.094 0.022 0.000 1.057 66 V CA 2.332 64.654 62.300 0.038 0.000 1.032 66 V CB -1.383 30.451 31.823 0.018 0.000 0.645 66 V HN 0.579 nan 8.190 nan 0.000 0.447 67 T N -2.953 111.586 114.554 -0.025 0.000 2.977 67 T HA -0.243 4.107 4.350 0.001 0.000 0.271 67 T C 1.712 176.351 174.700 -0.102 0.000 1.105 67 T CA 1.513 63.566 62.100 -0.079 0.000 1.116 67 T CB -0.504 68.278 68.868 -0.143 0.000 0.878 67 T HN 0.585 nan 8.240 nan 0.000 0.509 68 H N 0.716 119.788 119.070 0.004 0.000 2.307 68 H HA 0.118 4.675 4.556 0.001 0.000 0.303 68 H C 2.249 177.580 175.328 0.004 0.000 1.073 68 H CA 1.322 57.372 56.048 0.004 0.000 1.338 68 H CB -0.456 29.308 29.762 0.003 0.000 1.389 68 H HN 0.253 nan 8.280 nan 0.000 0.503 69 L N 0.652 121.958 121.223 0.139 0.000 2.010 69 L HA -0.229 4.111 4.340 0.001 0.000 0.219 69 L C 2.691 179.590 176.870 0.049 0.000 1.077 69 L CA 1.195 56.078 54.840 0.072 0.000 0.773 69 L CB -1.190 40.898 42.059 0.050 0.000 0.892 69 L HN 0.191 nan 8.230 nan 0.000 0.436 70 L N -0.779 120.465 121.223 0.034 0.000 1.990 70 L HA -0.271 4.069 4.340 0.001 0.000 0.213 70 L C 2.585 179.469 176.870 0.022 0.000 1.072 70 L CA 1.842 56.693 54.840 0.018 0.000 0.755 70 L CB -0.910 41.150 42.059 0.001 0.000 0.889 70 L HN 0.415 nan 8.230 nan 0.000 0.432 71 Q N -0.904 118.911 119.800 0.024 0.000 2.061 71 Q HA -0.278 4.062 4.340 0.001 0.000 0.204 71 Q C 2.216 178.241 176.000 0.041 0.000 0.984 71 Q CA 2.106 57.927 55.803 0.031 0.000 0.846 71 Q CB -0.297 28.466 28.738 0.041 0.000 0.902 71 Q HN 0.694 nan 8.270 nan 0.000 0.421 72 Q N 0.272 120.102 119.800 0.050 0.000 2.014 72 Q HA -0.201 4.140 4.340 0.001 0.000 0.207 72 Q C 2.026 178.042 176.000 0.028 0.000 0.993 72 Q CA 1.213 57.039 55.803 0.039 0.000 0.850 72 Q CB -0.044 28.716 28.738 0.037 0.000 0.916 72 Q HN 0.343 nan 8.270 nan 0.000 0.417 73 E N 0.534 120.749 120.200 0.025 0.000 2.130 73 E HA -0.176 4.174 4.350 0.001 0.000 0.196 73 E C 2.073 178.686 176.600 0.022 0.000 0.998 73 E CA 0.859 57.270 56.400 0.018 0.000 0.806 73 E CB -0.240 29.469 29.700 0.015 0.000 0.738 73 E HN 0.407 nan 8.360 nan 0.000 0.459 74 L N 0.645 121.885 121.223 0.028 0.000 2.201 74 L HA -0.120 4.220 4.340 0.001 0.000 0.212 74 L C 2.390 179.285 176.870 0.042 0.000 1.105 74 L CA 1.113 55.975 54.840 0.037 0.000 0.775 74 L CB -0.546 41.533 42.059 0.033 0.000 0.913 74 L HN 0.123 nan 8.230 nan 0.000 0.440 75 T N -0.666 113.909 114.554 0.035 0.000 2.708 75 T HA -0.180 4.171 4.350 0.001 0.000 0.266 75 T C 1.694 176.413 174.700 0.031 0.000 1.037 75 T CA 1.275 63.395 62.100 0.034 0.000 1.146 75 T CB -0.136 68.749 68.868 0.029 0.000 0.865 75 T HN 0.391 nan 8.240 nan 0.000 0.435 76 E N 1.236 121.448 120.200 0.020 0.000 2.070 76 E HA -0.149 4.202 4.350 0.001 0.000 0.197 76 E C 2.598 179.200 176.600 0.002 0.000 1.004 76 E CA 1.139 57.543 56.400 0.006 0.000 0.805 76 E CB -0.284 29.414 29.700 -0.004 0.000 0.744 76 E HN 0.487 nan 8.360 nan 0.000 0.451 77 A N 1.265 124.093 122.820 0.013 0.000 1.940 77 A HA -0.300 4.020 4.320 0.001 0.000 0.219 77 A C 2.133 179.769 177.584 0.086 0.000 1.176 77 A CA 1.874 53.919 52.037 0.012 0.000 0.631 77 A CB -0.575 18.459 19.000 0.056 0.000 0.814 77 A HN 0.262 nan 8.150 nan 0.000 0.446 78 Q N -0.211 119.657 119.800 0.114 0.000 2.084 78 Q HA -0.223 4.117 4.340 0.001 0.000 0.202 78 Q C 2.130 178.200 176.000 0.117 0.000 0.978 78 Q CA 2.020 57.913 55.803 0.149 0.000 0.844 78 Q CB -0.195 28.599 28.738 0.092 0.000 0.898 78 Q HN 0.677 nan 8.270 nan 0.000 0.426 79 K N -0.515 119.921 120.400 0.060 0.000 2.044 79 K HA -0.189 4.131 4.320 0.001 0.000 0.210 79 K C 1.963 178.578 176.600 0.025 0.000 1.049 79 K CA 1.719 58.029 56.287 0.037 0.000 0.927 79 K CB -0.647 31.862 32.500 0.015 0.000 0.713 79 K HN 0.372 nan 8.250 nan 0.000 0.443 80 G N 0.220 109.007 108.800 -0.023 0.000 2.476 80 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 80 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 80 G C 1.249 176.096 174.900 -0.088 0.000 1.164 80 G CA 0.929 45.967 45.100 -0.104 0.000 0.768 80 G HN 0.292 nan 8.290 nan 0.000 0.560 81 F N 0.829 120.778 119.950 -0.002 0.000 2.186 81 F HA 0.037 4.564 4.527 0.001 0.000 0.299 81 F C 3.071 178.869 175.800 -0.004 0.000 1.090 81 F CA 1.359 59.356 58.000 -0.004 0.000 1.307 81 F CB -0.307 38.691 39.000 -0.003 0.000 1.019 81 F HN 0.180 nan 8.300 nan 0.000 0.489 82 Q N -0.177 119.734 119.800 0.185 0.000 2.123 82 Q HA -0.166 4.175 4.340 0.001 0.000 0.199 82 Q C 1.723 177.764 176.000 0.068 0.000 0.966 82 Q CA 1.411 57.277 55.803 0.105 0.000 0.845 82 Q CB -0.178 28.605 28.738 0.075 0.000 0.907 82 Q HN 0.290 nan 8.270 nan 0.000 0.439 83 D N 0.069 120.500 120.400 0.051 0.000 2.104 83 D HA -0.145 4.496 4.640 0.001 0.000 0.194 83 D C 1.961 178.277 176.300 0.027 0.000 0.994 83 D CA 0.933 54.949 54.000 0.027 0.000 0.830 83 D CB -0.336 40.468 40.800 0.007 0.000 0.959 83 D HN 0.019 nan 8.370 nan 0.000 0.452 84 V N 0.914 120.851 119.914 0.038 0.000 2.252 84 V HA -0.288 3.833 4.120 0.001 0.000 0.249 84 V C 2.480 178.599 176.094 0.042 0.000 1.056 84 V CA 2.202 64.525 62.300 0.039 0.000 1.022 84 V CB -0.513 31.349 31.823 0.065 0.000 0.641 84 V HN 0.246 nan 8.190 nan 0.000 0.445 85 E N -0.062 120.175 120.200 0.062 0.000 2.171 85 E HA -0.240 4.110 4.350 0.001 0.000 0.197 85 E C 2.086 178.694 176.600 0.013 0.000 0.997 85 E CA 1.473 57.895 56.400 0.037 0.000 0.810 85 E CB -0.278 29.446 29.700 0.039 0.000 0.738 85 E HN 0.600 nan 8.360 nan 0.000 0.467 86 A N 0.755 123.585 122.820 0.017 0.000 1.845 86 A HA -0.254 4.067 4.320 0.001 0.000 0.215 86 A C 2.117 179.697 177.584 -0.008 0.000 1.195 86 A CA 1.778 53.820 52.037 0.007 0.000 0.616 86 A CB -0.737 18.271 19.000 0.014 0.000 0.832 86 A HN 0.370 nan 8.150 nan 0.000 0.443 87 Q N -0.626 119.171 119.800 -0.005 0.000 2.297 87 Q HA -0.096 4.245 4.340 0.001 0.000 0.208 87 Q C 2.153 178.133 176.000 -0.034 0.000 0.981 87 Q CA 1.203 56.997 55.803 -0.015 0.000 0.876 87 Q CB -0.378 28.355 28.738 -0.008 0.000 0.921 87 Q HN 0.706 nan 8.270 nan 0.000 0.446 88 A N 0.543 123.342 122.820 -0.035 0.000 2.016 88 A HA 0.093 4.414 4.320 0.001 0.000 0.217 88 A C 2.191 179.708 177.584 -0.111 0.000 1.162 88 A CA 1.062 53.068 52.037 -0.052 0.000 0.662 88 A CB -0.354 18.630 19.000 -0.028 0.000 0.812 88 A HN 0.361 nan 8.150 nan 0.000 0.450 89 A N -0.903 121.827 122.820 -0.150 0.000 2.014 89 A HA 0.019 4.339 4.320 0.001 0.000 0.218 89 A C 2.200 179.440 177.584 -0.573 0.000 1.163 89 A CA 1.962 53.806 52.037 -0.321 0.000 0.652 89 A CB -0.926 17.929 19.000 -0.242 0.000 0.808 89 A HN 0.386 nan 8.150 nan 0.000 0.449 90 T N 0.455 114.841 114.554 -0.281 0.000 2.674 90 T HA -0.057 4.294 4.350 0.001 0.000 0.265 90 T C 2.306 176.931 174.700 -0.124 0.000 1.039 90 T CA 1.693 63.696 62.100 -0.162 0.000 1.150 90 T CB -0.532 68.319 68.868 -0.029 0.000 0.864 90 T HN 0.594 nan 8.240 nan 0.000 0.427 91 A N 2.514 125.279 122.820 -0.092 0.000 1.917 91 A HA -0.232 4.089 4.320 0.001 0.000 0.219 91 A C 2.238 179.792 177.584 -0.051 0.000 1.182 91 A CA 1.784 53.791 52.037 -0.050 0.000 0.633 91 A CB -0.745 18.232 19.000 -0.039 0.000 0.819 91 A HN 0.423 nan 8.150 nan 0.000 0.448 92 N N -0.870 117.764 118.700 -0.109 0.000 2.244 92 N HA -0.134 4.606 4.740 0.001 0.000 0.183 92 N C 1.531 177.055 175.510 0.025 0.000 1.016 92 N CA 1.405 54.417 53.050 -0.064 0.000 0.866 92 N CB -0.526 37.905 38.487 -0.093 0.000 0.980 92 N HN 0.620 nan 8.380 nan 0.000 0.430 93 H N 0.659 119.732 119.070 0.005 0.000 2.321 93 H HA 0.011 4.567 4.556 0.001 0.000 0.300 93 H C 1.957 177.287 175.328 0.004 0.000 1.087 93 H CA 1.346 57.397 56.048 0.004 0.000 1.319 93 H CB -0.756 29.009 29.762 0.004 0.000 1.379 93 H HN 0.186 nan 8.280 nan 0.000 0.501 94 T N 1.489 116.125 114.554 0.135 0.000 2.674 94 T HA -0.062 4.289 4.350 0.001 0.000 0.265 94 T C 1.512 176.242 174.700 0.050 0.000 1.039 94 T CA 0.748 62.892 62.100 0.073 0.000 1.150 94 T CB -0.456 68.439 68.868 0.046 0.000 0.864 94 T HN -0.030 nan 8.240 nan 0.000 0.427 101 S N 0.235 115.939 115.700 0.006 0.000 2.383 101 S HA -0.081 4.390 4.470 0.001 0.000 0.229 101 S C 1.772 176.374 174.600 0.005 0.000 1.030 101 S CA 1.545 59.748 58.200 0.005 0.000 1.002 101 S CB -0.276 62.928 63.200 0.006 0.000 0.829 101 S HN 0.446 nan 8.310 nan 0.000 0.467 102 L N 1.055 122.281 121.223 0.006 0.000 2.131 102 L HA -0.071 4.269 4.340 0.001 0.000 0.206 102 L C 1.717 178.589 176.870 0.004 0.000 1.087 102 L CA 1.413 56.256 54.840 0.005 0.000 0.767 102 L CB -0.586 41.477 42.059 0.006 0.000 0.917 102 L HN 0.230 nan 8.230 nan 0.000 0.441 103 D N 0.257 120.660 120.400 0.005 0.000 2.117 103 D HA -0.150 4.491 4.640 0.001 0.000 0.197 103 D C 2.154 178.456 176.300 0.003 0.000 0.987 103 D CA 1.405 55.407 54.000 0.004 0.000 0.829 103 D CB 0.146 40.948 40.800 0.004 0.000 0.961 103 D HN 0.364 nan 8.370 nan 0.000 0.460 104 A N 0.936 123.758 122.820 0.003 0.000 1.883 104 A HA -0.221 4.099 4.320 0.001 0.000 0.217 104 A C 2.146 179.731 177.584 0.002 0.000 1.186 104 A CA 1.929 53.968 52.037 0.002 0.000 0.624 104 A CB -0.607 18.394 19.000 0.002 0.000 0.822 104 A HN 0.138 nan 8.150 nan 0.000 0.444 105 E N -0.003 120.199 120.200 0.002 0.000 2.265 105 E HA -0.122 4.229 4.350 0.001 0.000 0.196 105 E C 1.881 178.483 176.600 0.002 0.000 0.996 105 E CA 1.478 57.879 56.400 0.002 0.000 0.832 105 E CB -0.131 29.571 29.700 0.002 0.000 0.756 105 E HN 0.641 nan 8.360 nan 0.000 0.491 106 K N -0.713 119.688 120.400 0.002 0.000 2.137 106 K HA 0.109 4.429 4.320 0.001 0.000 0.202 106 K C 2.092 178.693 176.600 0.002 0.000 1.052 106 K CA 0.668 56.956 56.287 0.002 0.000 0.961 106 K CB 0.009 32.510 32.500 0.002 0.000 0.741 106 K HN 0.134 nan 8.250 nan 0.000 0.452 107 A N 1.756 124.577 122.820 0.002 0.000 1.908 107 A HA -0.273 4.047 4.320 0.001 0.000 0.218 107 A C 2.151 179.736 177.584 0.001 0.000 1.181 107 A CA 1.659 53.697 52.037 0.002 0.000 0.627 107 A CB -0.550 18.451 19.000 0.002 0.000 0.818 107 A HN 0.377 nan 8.150 nan 0.000 0.445 108 Q N -0.666 119.135 119.800 0.001 0.000 2.016 108 Q HA -0.093 4.247 4.340 0.001 0.000 0.200 108 Q C 2.115 178.115 176.000 0.001 0.000 0.978 108 Q CA 1.757 57.560 55.803 0.001 0.000 0.833 108 Q CB -0.599 28.139 28.738 0.001 0.000 0.895 108 Q HN 0.534 nan 8.270 nan 0.000 0.427 109 G N 0.882 109.683 108.800 0.001 0.000 2.446 109 G HA2 -0.373 3.587 3.960 0.001 0.000 0.217 109 G HA3 -0.373 3.587 3.960 0.001 0.000 0.217 109 G C 1.288 176.189 174.900 0.000 0.000 1.168 109 G CA 0.981 46.081 45.100 0.000 0.000 0.771 109 G HN 0.536 nan 8.290 nan 0.000 0.551 110 Q N 0.087 119.887 119.800 0.001 0.000 2.096 110 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 110 Q C 2.477 178.478 176.000 0.001 0.000 0.982 110 Q CA 1.825 57.628 55.803 0.001 0.000 0.850 110 Q CB -0.196 28.543 28.738 0.001 0.000 0.901 110 Q HN 0.530 nan 8.270 nan 0.000 0.422 111 K N 0.085 120.486 120.400 0.001 0.000 2.062 111 K HA -0.176 4.145 4.320 0.001 0.000 0.205 111 K C 2.138 178.739 176.600 0.001 0.000 1.051 111 K CA 1.334 57.621 56.287 0.001 0.000 0.941 111 K CB 0.032 32.533 32.500 0.001 0.000 0.719 111 K HN -0.063 nan 8.250 nan 0.000 0.440 112 K N 0.472 120.872 120.400 0.001 0.000 2.063 112 K HA -0.102 4.218 4.320 0.001 0.000 0.208 112 K C 1.726 178.325 176.600 -0.001 0.000 1.048 112 K CA 1.363 57.650 56.287 0.000 0.000 0.928 112 K CB -0.213 32.287 32.500 -0.000 0.000 0.713 112 K HN -0.022 nan 8.250 nan 0.000 0.442 113 V N 0.841 120.754 119.914 -0.001 0.000 2.407 113 V HA -0.204 3.917 4.120 0.001 0.000 0.248 113 V C 2.242 178.335 176.094 -0.002 0.000 1.055 113 V CA 2.065 64.364 62.300 -0.002 0.000 1.049 113 V CB -0.519 31.303 31.823 -0.002 0.000 0.662 113 V HN 0.434 nan 8.190 nan 0.000 0.455 114 E N 0.728 120.928 120.200 -0.000 0.000 2.038 114 E HA -0.279 4.071 4.350 0.001 0.000 0.195 114 E C 2.238 178.838 176.600 0.001 0.000 1.000 114 E CA 2.095 58.496 56.400 0.001 0.000 0.803 114 E CB -0.328 29.373 29.700 0.002 0.000 0.750 114 E HN 0.679 nan 8.360 nan 0.000 0.448 115 E N -0.244 119.957 120.200 0.001 0.000 2.038 115 E HA -0.224 4.127 4.350 0.001 0.000 0.195 115 E C 2.162 178.762 176.600 -0.000 0.000 1.000 115 E CA 1.624 58.025 56.400 0.001 0.000 0.803 115 E CB -0.216 29.484 29.700 0.001 0.000 0.750 115 E HN 0.343 nan 8.360 nan 0.000 0.448 116 L N 0.461 121.683 121.223 -0.002 0.000 2.056 116 L HA -0.134 4.207 4.340 0.001 0.000 0.207 116 L C 2.525 179.390 176.870 -0.007 0.000 1.078 116 L CA 1.236 56.074 54.840 -0.004 0.000 0.749 116 L CB -0.426 41.630 42.059 -0.005 0.000 0.901 116 L HN 0.151 nan 8.230 nan 0.000 0.433 117 E N 0.283 120.479 120.200 -0.007 0.000 2.160 117 E HA -0.177 4.174 4.350 0.001 0.000 0.195 117 E C 2.217 178.810 176.600 -0.012 0.000 0.991 117 E CA 0.973 57.367 56.400 -0.011 0.000 0.810 117 E CB -0.231 29.464 29.700 -0.009 0.000 0.742 117 E HN 0.580 nan 8.360 nan 0.000 0.466 118 G N 1.064 109.862 108.800 -0.004 0.000 2.404 118 G HA2 -0.269 3.692 3.960 0.001 0.000 0.215 118 G HA3 -0.269 3.692 3.960 0.001 0.000 0.215 118 G C 1.313 176.212 174.900 -0.001 0.000 1.174 118 G CA 0.473 45.574 45.100 0.001 0.000 0.780 118 G HN 0.190 nan 8.290 nan 0.000 0.537 119 E N -0.085 120.113 120.200 -0.003 0.000 2.085 119 E HA -0.114 4.236 4.350 0.001 0.000 0.194 119 E C 2.490 179.082 176.600 -0.014 0.000 0.994 119 E CA 0.725 57.123 56.400 -0.004 0.000 0.801 119 E CB -0.160 29.538 29.700 -0.003 0.000 0.743 119 E HN 0.482 nan 8.360 nan 0.000 0.453 120 I N 0.932 121.489 120.570 -0.022 0.000 2.179 120 I HA -0.289 3.881 4.170 0.001 0.000 0.242 120 I C 2.803 178.881 176.117 -0.065 0.000 1.088 120 I CA 1.710 62.988 61.300 -0.036 0.000 1.357 120 I CB -0.437 37.543 38.000 -0.034 0.000 1.051 120 I HN 0.257 nan 8.210 nan 0.000 0.409 121 T N -2.997 111.512 114.554 -0.074 0.000 2.867 121 T HA -0.147 4.203 4.350 0.001 0.000 0.268 121 T C 1.844 176.444 174.700 -0.166 0.000 1.057 121 T CA 1.732 63.740 62.100 -0.153 0.000 1.136 121 T CB -0.810 67.991 68.868 -0.111 0.000 0.874 121 T HN 0.208 nan 8.240 nan 0.000 0.466 122 T N 2.257 116.791 114.554 -0.032 0.000 2.684 122 T HA 0.008 4.359 4.350 0.001 0.000 0.267 122 T C 1.751 176.460 174.700 0.015 0.000 1.036 122 T CA 1.165 63.286 62.100 0.036 0.000 1.148 122 T CB -0.478 68.412 68.868 0.036 0.000 0.863 122 T HN 0.140 nan 8.240 nan 0.000 0.436 123 L N 1.857 123.071 121.223 -0.014 0.000 2.083 123 L HA -0.027 4.314 4.340 0.001 0.000 0.209 123 L C 2.275 179.128 176.870 -0.027 0.000 1.083 123 L CA 1.412 56.244 54.840 -0.012 0.000 0.752 123 L CB -1.160 40.890 42.059 -0.016 0.000 0.899 123 L HN 0.221 nan 8.230 nan 0.000 0.433 124 N N -0.667 117.983 118.700 -0.082 0.000 2.084 124 N HA -0.192 4.549 4.740 0.001 0.000 0.190 124 N C 1.871 177.343 175.510 -0.064 0.000 1.030 124 N CA 1.508 54.492 53.050 -0.111 0.000 0.849 124 N CB -0.408 37.959 38.487 -0.200 0.000 1.012 124 N HN 0.537 nan 8.380 nan 0.000 0.423 125 H N 0.335 119.405 119.070 0.000 0.000 2.456 125 H HA 0.041 4.597 4.556 0.000 0.000 0.296 125 H C 1.878 177.206 175.328 0.000 0.000 1.079 125 H CA 0.959 57.008 56.048 0.000 0.000 1.322 125 H CB 0.298 30.060 29.762 0.000 0.000 1.388 125 H HN 0.186 nan 8.280 nan 0.000 0.538 126 K N 0.194 120.659 120.400 0.109 0.000 2.103 126 K HA -0.090 4.231 4.320 0.001 0.000 0.204 126 K C 1.946 178.570 176.600 0.040 0.000 1.052 126 K CA 0.607 56.931 56.287 0.061 0.000 0.945 126 K CB -0.021 32.503 32.500 0.041 0.000 0.722 126 K HN 0.094 nan 8.250 nan 0.000 0.443 127 L N 1.892 123.133 121.223 0.030 0.000 2.131 127 L HA -0.203 4.138 4.340 0.001 0.000 0.210 127 L C 2.206 179.092 176.870 0.026 0.000 1.092 127 L CA 1.587 56.439 54.840 0.019 0.000 0.759 127 L CB -0.236 41.826 42.059 0.005 0.000 0.903 127 L HN 0.191 nan 8.230 nan 0.000 0.435 128 Q N -0.531 119.295 119.800 0.043 0.000 1.985 128 Q HA -0.269 4.072 4.340 0.001 0.000 0.207 128 Q C 1.906 177.927 176.000 0.035 0.000 0.996 128 Q CA 2.183 58.014 55.803 0.048 0.000 0.851 128 Q CB -0.257 28.532 28.738 0.085 0.000 0.921 128 Q HN 0.517 nan 8.270 nan 0.000 0.418 129 D N -0.085 120.337 120.400 0.037 0.000 2.116 129 D HA -0.188 4.453 4.640 0.001 0.000 0.193 129 D C 1.663 177.973 176.300 0.017 0.000 0.998 129 D CA 1.571 55.585 54.000 0.023 0.000 0.836 129 D CB -0.313 40.500 40.800 0.021 0.000 0.951 129 D HN 0.341 nan 8.370 nan 0.000 0.449 130 A N -0.025 122.806 122.820 0.018 0.000 1.969 130 A HA -0.109 4.212 4.320 0.001 0.000 0.218 130 A C 2.408 179.999 177.584 0.011 0.000 1.169 130 A CA 1.654 53.699 52.037 0.013 0.000 0.635 130 A CB -0.410 18.597 19.000 0.012 0.000 0.810 130 A HN 0.149 nan 8.150 nan 0.000 0.445 131 S N -0.711 114.997 115.700 0.012 0.000 2.414 131 S HA 0.120 4.590 4.470 0.001 0.000 0.227 131 S C 2.175 176.781 174.600 0.010 0.000 1.022 131 S CA 0.822 59.028 58.200 0.010 0.000 0.958 131 S CB -0.226 62.980 63.200 0.011 0.000 0.797 131 S HN 0.749 nan 8.310 nan 0.000 0.493 132 A N 0.992 123.819 122.820 0.012 0.000 2.015 132 A HA -0.052 4.268 4.320 0.001 0.000 0.219 132 A C 1.956 179.545 177.584 0.007 0.000 1.163 132 A CA 1.574 53.617 52.037 0.010 0.000 0.646 132 A CB -0.388 18.619 19.000 0.011 0.000 0.806 132 A HN 0.419 nan 8.150 nan 0.000 0.448 133 E N -0.066 120.138 120.200 0.008 0.000 2.051 133 E HA -0.069 4.282 4.350 0.001 0.000 0.189 133 E C 1.851 178.454 176.600 0.005 0.000 0.979 133 E CA 1.380 57.784 56.400 0.006 0.000 0.803 133 E CB -0.397 29.306 29.700 0.006 0.000 0.761 133 E HN 0.205 nan 8.360 nan 0.000 0.451 134 V N 0.978 120.895 119.914 0.005 0.000 2.287 134 V HA -0.232 3.888 4.120 0.001 0.000 0.248 134 V C 2.385 178.481 176.094 0.004 0.000 1.053 134 V CA 2.156 64.459 62.300 0.004 0.000 1.027 134 V CB -0.625 31.201 31.823 0.004 0.000 0.646 134 V HN 0.273 nan 8.190 nan 0.000 0.447 135 E N 0.949 121.152 120.200 0.005 0.000 2.077 135 E HA -0.243 4.108 4.350 0.001 0.000 0.193 135 E C 2.193 178.795 176.600 0.004 0.000 0.989 135 E CA 1.743 58.145 56.400 0.004 0.000 0.800 135 E CB -0.287 29.416 29.700 0.005 0.000 0.746 135 E HN 0.696 nan 8.360 nan 0.000 0.452 136 R N -0.246 120.256 120.500 0.004 0.000 2.090 136 R HA -0.032 4.308 4.340 0.001 0.000 0.228 136 R C 1.909 178.210 176.300 0.003 0.000 1.110 136 R CA 1.171 57.273 56.100 0.003 0.000 0.973 136 R CB -0.968 29.334 30.300 0.003 0.000 0.869 136 R HN 0.171 nan 8.270 nan 0.000 0.440 137 L N 0.786 122.011 121.223 0.003 0.000 2.156 137 L HA 0.148 4.489 4.340 0.001 0.000 0.208 137 L C 2.606 179.477 176.870 0.002 0.000 1.095 137 L CA 1.596 56.437 54.840 0.002 0.000 0.770 137 L CB -0.757 41.304 42.059 0.002 0.000 0.914 137 L HN 0.284 nan 8.230 nan 0.000 0.439 138 R N -0.873 119.629 120.500 0.002 0.000 2.066 138 R HA -0.098 4.242 4.340 0.001 0.000 0.232 138 R C 2.428 178.729 176.300 0.002 0.000 1.131 138 R CA 1.092 57.193 56.100 0.002 0.000 0.955 138 R CB -0.000 30.301 30.300 0.002 0.000 0.851 138 R HN 0.243 nan 8.270 nan 0.000 0.432 139 R N 0.186 120.687 120.500 0.002 0.000 2.082 139 R HA -0.189 4.151 4.340 0.001 0.000 0.234 139 R C 2.308 178.609 176.300 0.002 0.000 1.136 139 R CA 1.900 58.001 56.100 0.002 0.000 0.935 139 R CB -0.458 29.843 30.300 0.002 0.000 0.842 139 R HN 0.385 nan 8.270 nan 0.000 0.430 140 E N 0.726 120.927 120.200 0.002 0.000 2.130 140 E HA -0.242 4.108 4.350 0.001 0.000 0.196 140 E C 1.906 178.507 176.600 0.001 0.000 0.998 140 E CA 1.208 57.609 56.400 0.001 0.000 0.806 140 E CB -0.070 29.631 29.700 0.001 0.000 0.738 140 E HN 0.282 nan 8.360 nan 0.000 0.459 141 N N 0.178 118.878 118.700 0.001 0.000 2.080 141 N HA -0.214 4.526 4.740 0.001 0.000 0.189 141 N C 1.994 177.505 175.510 0.001 0.000 1.036 141 N CA 1.303 54.353 53.050 0.001 0.000 0.846 141 N CB -0.093 38.395 38.487 0.001 0.000 1.015 141 N HN 0.286 nan 8.380 nan 0.000 0.423 142 Q N 0.485 120.286 119.800 0.001 0.000 2.170 142 Q HA -0.089 4.251 4.340 0.001 0.000 0.203 142 Q C 2.015 178.016 176.000 0.001 0.000 0.976 142 Q CA 1.064 56.868 55.803 0.001 0.000 0.858 142 Q CB 0.239 28.978 28.738 0.001 0.000 0.907 142 Q HN 0.186 nan 8.270 nan 0.000 0.433 143 V N 0.624 120.539 119.914 0.001 0.000 2.427 143 V HA -0.247 3.873 4.120 0.001 0.000 0.248 143 V C 2.126 178.220 176.094 0.001 0.000 1.051 143 V CA 1.347 63.647 62.300 0.001 0.000 1.048 143 V CB -0.357 31.466 31.823 0.001 0.000 0.666 143 V HN 0.386 nan 8.190 nan 0.000 0.456 144 L N 0.552 121.776 121.223 0.001 0.000 2.131 144 L HA -0.075 4.265 4.340 0.001 0.000 0.206 144 L C 2.611 179.482 176.870 0.001 0.000 1.087 144 L CA 1.567 56.407 54.840 0.001 0.000 0.767 144 L CB -0.551 41.509 42.059 0.001 0.000 0.917 144 L HN 0.519 nan 8.230 nan 0.000 0.441 145 S N -1.236 114.465 115.700 0.001 0.000 2.461 145 S HA -0.059 4.412 4.470 0.001 0.000 0.228 145 S C 1.840 176.440 174.600 0.001 0.000 1.005 145 S CA 0.438 58.639 58.200 0.001 0.000 0.942 145 S CB -0.421 62.779 63.200 0.001 0.000 0.776 145 S HN 0.139 nan 8.310 nan 0.000 0.514 146 V N 2.048 121.962 119.914 0.001 0.000 2.490 146 V HA -0.027 4.093 4.120 0.001 0.000 0.250 146 V C 2.844 178.938 176.094 0.001 0.000 1.061 146 V CA 1.504 63.804 62.300 0.001 0.000 1.064 146 V CB -0.799 31.024 31.823 0.001 0.000 0.670 146 V HN 0.431 nan 8.190 nan 0.000 0.461 147 R N -0.615 119.885 120.500 0.001 0.000 2.339 147 R HA 0.110 4.451 4.340 0.001 0.000 0.199 147 R C 1.608 177.909 176.300 0.000 0.000 1.018 147 R CA 0.835 56.936 56.100 0.001 0.000 1.036 147 R CB -0.076 30.224 30.300 0.001 0.000 0.899 147 R HN 0.512 nan 8.270 nan 0.000 0.473 148 I N -0.943 119.627 120.570 0.001 0.000 3.366 148 I HA 0.114 4.284 4.170 0.001 0.000 0.267 148 I C 1.030 177.147 176.117 0.000 0.000 1.149 148 I CA 0.158 61.458 61.300 0.000 0.000 1.436 148 I CB -0.047 37.953 38.000 0.001 0.000 1.379 148 I HN -0.055 nan 8.210 nan 0.000 0.460 149 A N 0.000 122.820 122.820 0.000 0.000 2.254 149 A HA 0.000 4.320 4.320 0.001 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