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_G 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 1.564 124.385 122.820 0.001 0.000 1.973 52 A HA 0.623 4.943 4.320 0.000 0.000 0.210 52 A C 2.376 179.961 177.584 0.001 0.000 1.200 52 A CA 1.025 53.063 52.037 0.001 0.000 0.707 52 A CB -0.210 18.791 19.000 0.001 0.000 0.862 52 A HN 0.407 nan 8.150 nan 0.000 0.461 53 A N 0.047 122.867 122.820 0.001 0.000 2.019 53 A HA -0.130 4.190 4.320 0.000 0.000 0.219 53 A C 2.181 179.766 177.584 0.001 0.000 1.164 53 A CA 1.437 53.475 52.037 0.001 0.000 0.644 53 A CB -0.438 18.563 19.000 0.001 0.000 0.805 53 A HN 0.501 nan 8.150 nan 0.000 0.449 54 R N -0.370 120.131 120.500 0.001 0.000 2.061 54 R HA -0.121 4.219 4.340 0.000 0.000 0.230 54 R C 1.658 177.959 176.300 0.002 0.000 1.140 54 R CA 1.654 57.755 56.100 0.001 0.000 0.940 54 R CB -0.386 29.914 30.300 0.001 0.000 0.839 54 R HN 0.448 nan 8.270 nan 0.000 0.429 55 D N -0.591 119.810 120.400 0.002 0.000 2.123 55 D HA -0.117 4.523 4.640 0.000 0.000 0.196 55 D C 1.762 178.063 176.300 0.003 0.000 0.992 55 D CA 1.529 55.531 54.000 0.002 0.000 0.833 55 D CB -0.593 40.208 40.800 0.002 0.000 0.954 55 D HN 0.407 nan 8.370 nan 0.000 0.455 56 G N 0.846 109.647 108.800 0.002 0.000 2.433 56 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 56 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 56 G C 1.586 176.487 174.900 0.003 0.000 1.186 56 G CA 0.665 45.767 45.100 0.003 0.000 0.779 56 G HN 0.238 nan 8.290 nan 0.000 0.543 57 L N 0.834 122.058 121.223 0.002 0.000 2.012 57 L HA -0.005 4.335 4.340 0.000 0.000 0.210 57 L C 2.777 179.648 176.870 0.003 0.000 1.073 57 L CA 2.372 57.213 54.840 0.002 0.000 0.748 57 L CB -0.733 41.327 42.059 0.001 0.000 0.891 57 L HN 0.295 nan 8.230 nan 0.000 0.431 58 R N -0.626 119.875 120.500 0.003 0.000 2.096 58 R HA -0.217 4.123 4.340 0.000 0.000 0.240 58 R C 2.171 178.474 176.300 0.005 0.000 1.139 58 R CA 1.709 57.811 56.100 0.004 0.000 0.952 58 R CB -0.508 29.794 30.300 0.004 0.000 0.854 58 R HN 0.497 nan 8.270 nan 0.000 0.436 59 A N 0.709 123.532 122.820 0.005 0.000 1.917 59 A HA -0.065 4.255 4.320 0.000 0.000 0.219 59 A C 1.340 178.928 177.584 0.007 0.000 1.182 59 A CA 1.446 53.486 52.037 0.006 0.000 0.633 59 A CB -0.538 18.465 19.000 0.005 0.000 0.819 59 A HN 0.205 nan 8.150 nan 0.000 0.448 63 A N 1.915 124.746 122.820 0.017 0.000 1.969 63 A HA -0.087 4.233 4.320 0.000 0.000 0.218 63 A C 2.106 179.706 177.584 0.026 0.000 1.169 63 A CA 1.279 53.327 52.037 0.019 0.000 0.635 63 A CB -0.418 18.591 19.000 0.014 0.000 0.810 63 A HN 0.019 nan 8.150 nan 0.000 0.445 64 R N -0.146 120.369 120.500 0.025 0.000 2.073 64 R HA -0.123 4.217 4.340 0.000 0.000 0.234 64 R C 1.627 177.962 176.300 0.057 0.000 1.134 64 R CA 1.572 57.691 56.100 0.030 0.000 0.952 64 R CB -0.365 29.944 30.300 0.014 0.000 0.850 64 R HN 0.549 nan 8.270 nan 0.000 0.433 65 N N 0.130 118.865 118.700 0.057 0.000 2.244 65 N HA -0.110 4.630 4.740 0.000 0.000 0.183 65 N C 1.791 177.357 175.510 0.093 0.000 1.016 65 N CA 0.825 53.931 53.050 0.092 0.000 0.866 65 N CB -0.057 38.469 38.487 0.065 0.000 0.980 65 N HN 0.043 nan 8.380 nan 0.000 0.430 66 V N 1.387 121.335 119.914 0.056 0.000 2.488 66 V HA -0.158 3.962 4.120 0.000 0.000 0.246 66 V C 2.601 178.718 176.094 0.040 0.000 1.046 66 V CA 1.999 64.320 62.300 0.035 0.000 1.053 66 V CB -0.850 30.986 31.823 0.023 0.000 0.679 66 V HN 0.486 nan 8.190 nan 0.000 0.458 67 T N -2.070 112.517 114.554 0.055 0.000 2.788 67 T HA -0.326 4.024 4.350 0.000 0.000 0.268 67 T C 1.886 176.637 174.700 0.085 0.000 1.044 67 T CA 1.944 64.079 62.100 0.057 0.000 1.139 67 T CB -0.726 68.174 68.868 0.053 0.000 0.867 67 T HN 0.662 nan 8.240 nan 0.000 0.454 68 H N 0.523 119.596 119.070 0.005 0.000 2.353 68 H HA -0.017 4.539 4.556 0.000 0.000 0.300 68 H C 2.171 177.502 175.328 0.005 0.000 1.090 68 H CA 1.248 57.299 56.048 0.005 0.000 1.327 68 H CB -0.153 29.611 29.762 0.004 0.000 1.383 68 H HN 0.245 nan 8.280 nan 0.000 0.508 69 L N 0.797 121.931 121.223 -0.149 0.000 1.989 69 L HA -0.201 4.139 4.340 0.000 0.000 0.211 69 L C 2.839 179.647 176.870 -0.105 0.000 1.071 69 L CA 1.207 55.953 54.840 -0.157 0.000 0.749 69 L CB -1.118 40.903 42.059 -0.064 0.000 0.890 69 L HN 0.285 nan 8.230 nan 0.000 0.431 70 L N -0.866 120.330 121.223 -0.046 0.000 2.013 70 L HA -0.259 4.081 4.340 0.000 0.000 0.212 70 L C 2.608 179.463 176.870 -0.025 0.000 1.073 70 L CA 1.747 56.573 54.840 -0.023 0.000 0.753 70 L CB -0.614 41.446 42.059 0.001 0.000 0.890 70 L HN 0.382 nan 8.230 nan 0.000 0.432 71 Q N -0.885 118.902 119.800 -0.022 0.000 2.135 71 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 71 Q C 2.165 178.151 176.000 -0.023 0.000 0.981 71 Q CA 1.460 57.262 55.803 -0.001 0.000 0.856 71 Q CB -0.360 28.402 28.738 0.040 0.000 0.902 71 Q HN 0.655 nan 8.270 nan 0.000 0.425 72 Q N 0.675 120.426 119.800 -0.081 0.000 2.030 72 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 72 Q C 1.947 177.921 176.000 -0.044 0.000 0.986 72 Q CA 1.065 56.819 55.803 -0.080 0.000 0.843 72 Q CB -0.151 28.504 28.738 -0.140 0.000 0.904 72 Q HN 0.394 nan 8.270 nan 0.000 0.420 73 E N 0.725 120.899 120.200 -0.043 0.000 2.160 73 E HA -0.127 4.223 4.350 0.000 0.000 0.195 73 E C 2.230 178.828 176.600 -0.003 0.000 0.991 73 E CA 0.578 56.964 56.400 -0.023 0.000 0.810 73 E CB -0.260 29.427 29.700 -0.021 0.000 0.742 73 E HN 0.358 nan 8.360 nan 0.000 0.466 74 L N 0.556 121.781 121.223 0.004 0.000 2.131 74 L HA -0.146 4.194 4.340 0.000 0.000 0.210 74 L C 2.403 179.291 176.870 0.030 0.000 1.092 74 L CA 1.272 56.127 54.840 0.025 0.000 0.759 74 L CB -0.502 41.572 42.059 0.026 0.000 0.903 74 L HN 0.092 nan 8.230 nan 0.000 0.435 75 T N -0.979 113.584 114.554 0.015 0.000 2.821 75 T HA -0.157 4.193 4.350 0.000 0.000 0.267 75 T C 1.704 176.415 174.700 0.017 0.000 1.046 75 T CA 1.088 63.199 62.100 0.019 0.000 1.139 75 T CB -0.089 68.786 68.868 0.012 0.000 0.871 75 T HN 0.391 nan 8.240 nan 0.000 0.454 76 E N 1.109 121.312 120.200 0.005 0.000 2.077 76 E HA -0.078 4.272 4.350 0.000 0.000 0.193 76 E C 2.608 179.211 176.600 0.006 0.000 0.989 76 E CA 0.956 57.356 56.400 -0.001 0.000 0.800 76 E CB -0.237 29.455 29.700 -0.014 0.000 0.746 76 E HN 0.472 nan 8.360 nan 0.000 0.452 77 A N 1.561 124.393 122.820 0.019 0.000 1.859 77 A HA -0.337 3.983 4.320 0.000 0.000 0.217 77 A C 2.180 179.817 177.584 0.089 0.000 1.198 77 A CA 2.064 54.121 52.037 0.033 0.000 0.629 77 A CB -0.820 18.229 19.000 0.081 0.000 0.830 77 A HN 0.292 nan 8.150 nan 0.000 0.446 78 Q N -0.129 119.743 119.800 0.120 0.000 2.096 78 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 78 Q C 2.136 178.209 176.000 0.122 0.000 0.982 78 Q CA 2.243 58.140 55.803 0.156 0.000 0.850 78 Q CB -0.212 28.579 28.738 0.089 0.000 0.901 78 Q HN 0.732 nan 8.270 nan 0.000 0.422 79 K N -0.671 119.768 120.400 0.065 0.000 2.147 79 K HA -0.115 4.205 4.320 0.000 0.000 0.205 79 K C 1.887 178.508 176.600 0.035 0.000 1.049 79 K CA 1.450 57.762 56.287 0.043 0.000 0.936 79 K CB -0.414 32.098 32.500 0.020 0.000 0.722 79 K HN 0.308 nan 8.250 nan 0.000 0.446 80 G N 0.264 109.069 108.800 0.009 0.000 2.402 80 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 80 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 80 G C 1.173 176.032 174.900 -0.068 0.000 1.162 80 G CA 0.342 45.407 45.100 -0.059 0.000 0.777 80 G HN 0.253 nan 8.290 nan 0.000 0.539 81 F N 0.956 120.905 119.950 -0.003 0.000 2.102 81 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 81 F C 3.110 178.909 175.800 -0.002 0.000 1.105 81 F CA 1.632 59.631 58.000 -0.002 0.000 1.239 81 F CB -0.349 38.650 39.000 -0.001 0.000 0.991 81 F HN 0.143 nan 8.300 nan 0.000 0.474 82 Q N -0.178 119.745 119.800 0.205 0.000 2.084 82 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 82 Q C 1.871 177.919 176.000 0.079 0.000 0.978 82 Q CA 1.660 57.537 55.803 0.123 0.000 0.844 82 Q CB -0.256 28.530 28.738 0.080 0.000 0.898 82 Q HN 0.310 nan 8.270 nan 0.000 0.426 83 D N -0.048 120.383 120.400 0.053 0.000 2.087 83 D HA -0.162 4.478 4.640 0.000 0.000 0.192 83 D C 1.923 178.240 176.300 0.029 0.000 0.993 83 D CA 0.946 54.961 54.000 0.026 0.000 0.828 83 D CB -0.467 40.336 40.800 0.005 0.000 0.968 83 D HN 0.015 nan 8.370 nan 0.000 0.448 84 V N 0.912 120.842 119.914 0.027 0.000 2.324 84 V HA -0.292 3.828 4.120 0.000 0.000 0.250 84 V C 2.440 178.574 176.094 0.067 0.000 1.060 84 V CA 2.364 64.682 62.300 0.031 0.000 1.042 84 V CB -0.360 31.466 31.823 0.005 0.000 0.650 84 V HN 0.274 nan 8.190 nan 0.000 0.450 85 E N -0.087 120.175 120.200 0.104 0.000 2.023 85 E HA -0.244 4.106 4.350 0.000 0.000 0.196 85 E C 2.204 178.835 176.600 0.051 0.000 1.003 85 E CA 1.722 58.173 56.400 0.085 0.000 0.809 85 E CB -0.429 29.321 29.700 0.084 0.000 0.755 85 E HN 0.570 nan 8.360 nan 0.000 0.449 86 A N 0.693 123.537 122.820 0.040 0.000 1.892 86 A HA -0.315 4.005 4.320 0.000 0.000 0.218 86 A C 2.164 179.760 177.584 0.020 0.000 1.188 86 A CA 2.080 54.130 52.037 0.022 0.000 0.631 86 A CB -0.839 18.169 19.000 0.014 0.000 0.822 86 A HN 0.455 nan 8.150 nan 0.000 0.447 87 Q N -0.793 119.019 119.800 0.021 0.000 2.077 87 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 87 Q C 2.437 178.452 176.000 0.025 0.000 0.989 87 Q CA 1.761 57.575 55.803 0.017 0.000 0.853 87 Q CB -0.424 28.322 28.738 0.013 0.000 0.907 87 Q HN 0.717 nan 8.270 nan 0.000 0.418 88 A N 0.852 123.691 122.820 0.032 0.000 1.872 88 A HA -0.053 4.267 4.320 0.000 0.000 0.214 88 A C 2.318 179.926 177.584 0.041 0.000 1.187 88 A CA 1.396 53.455 52.037 0.036 0.000 0.614 88 A CB -0.860 18.165 19.000 0.042 0.000 0.826 88 A HN 0.401 nan 8.150 nan 0.000 0.442 89 A N -0.945 121.899 122.820 0.041 0.000 1.917 89 A HA -0.149 4.171 4.320 0.000 0.000 0.219 89 A C 2.311 179.933 177.584 0.063 0.000 1.182 89 A CA 2.479 54.545 52.037 0.047 0.000 0.633 89 A CB -1.337 17.682 19.000 0.032 0.000 0.819 89 A HN 0.424 nan 8.150 nan 0.000 0.448 90 T N -0.074 114.504 114.554 0.039 0.000 2.708 90 T HA -0.003 4.347 4.350 0.000 0.000 0.266 90 T C 2.244 176.993 174.700 0.081 0.000 1.037 90 T CA 1.671 63.795 62.100 0.040 0.000 1.146 90 T CB -0.443 68.432 68.868 0.012 0.000 0.865 90 T HN 0.616 nan 8.240 nan 0.000 0.435 91 A N 1.797 124.652 122.820 0.058 0.000 1.902 91 A HA -0.143 4.177 4.320 0.000 0.000 0.217 91 A C 2.100 179.721 177.584 0.062 0.000 1.181 91 A CA 1.931 53.999 52.037 0.053 0.000 0.623 91 A CB -0.882 18.139 19.000 0.035 0.000 0.818 91 A HN 0.629 nan 8.150 nan 0.000 0.443 92 N N -1.837 116.902 118.700 0.066 0.000 2.223 92 N HA -0.186 4.554 4.740 0.000 0.000 0.185 92 N C 1.751 177.299 175.510 0.063 0.000 1.016 92 N CA 1.213 54.295 53.050 0.053 0.000 0.863 92 N CB -0.271 38.245 38.487 0.048 0.000 0.983 92 N HN 0.745 nan 8.380 nan 0.000 0.429 93 H N 0.393 119.467 119.070 0.006 0.000 2.293 93 H HA -0.037 4.519 4.556 0.000 0.000 0.300 93 H C 1.827 177.158 175.328 0.004 0.000 1.082 93 H CA 1.968 58.019 56.048 0.005 0.000 1.308 93 H CB -0.181 29.584 29.762 0.005 0.000 1.375 93 H HN 0.032 nan 8.280 nan 0.000 0.495 94 T N 0.569 115.199 114.554 0.127 0.000 2.720 94 T HA -0.093 4.257 4.350 0.000 0.000 0.268 94 T C 1.153 175.854 174.700 0.001 0.000 1.037 94 T CA 0.890 63.027 62.100 0.062 0.000 1.144 94 T CB -0.391 68.517 68.868 0.068 0.000 0.864 94 T HN 0.031 nan 8.240 nan 0.000 0.444 101 S N 0.210 115.900 115.700 -0.017 0.000 2.400 101 S HA -0.136 4.334 4.470 0.000 0.000 0.232 101 S C 1.781 176.377 174.600 -0.008 0.000 1.025 101 S CA 1.791 59.985 58.200 -0.010 0.000 0.993 101 S CB -0.267 62.929 63.200 -0.007 0.000 0.808 101 S HN 0.511 nan 8.310 nan 0.000 0.478 102 L N 1.766 122.983 121.223 -0.009 0.000 2.109 102 L HA -0.022 4.318 4.340 0.000 0.000 0.207 102 L C 1.671 178.538 176.870 -0.007 0.000 1.086 102 L CA 1.608 56.444 54.840 -0.007 0.000 0.760 102 L CB -0.597 41.458 42.059 -0.007 0.000 0.910 102 L HN 0.066 nan 8.230 nan 0.000 0.437 103 D N -0.171 120.224 120.400 -0.008 0.000 2.092 103 D HA -0.186 4.454 4.640 0.000 0.000 0.193 103 D C 2.181 178.478 176.300 -0.006 0.000 0.994 103 D CA 1.665 55.660 54.000 -0.008 0.000 0.828 103 D CB -0.178 40.616 40.800 -0.010 0.000 0.963 103 D HN 0.437 nan 8.370 nan 0.000 0.450 104 A N 0.600 123.416 122.820 -0.006 0.000 1.902 104 A HA -0.199 4.121 4.320 0.000 0.000 0.217 104 A C 2.140 179.722 177.584 -0.003 0.000 1.181 104 A CA 1.874 53.908 52.037 -0.005 0.000 0.623 104 A CB -0.537 18.460 19.000 -0.005 0.000 0.818 104 A HN 0.145 nan 8.150 nan 0.000 0.443 105 E N 0.018 120.216 120.200 -0.003 0.000 2.150 105 E HA -0.115 4.235 4.350 0.000 0.000 0.193 105 E C 1.927 178.526 176.600 -0.002 0.000 0.985 105 E CA 1.452 57.850 56.400 -0.002 0.000 0.814 105 E CB -0.133 29.566 29.700 -0.002 0.000 0.752 105 E HN 0.629 nan 8.360 nan 0.000 0.466 106 K N -0.430 119.969 120.400 -0.003 0.000 2.025 106 K HA -0.028 4.292 4.320 0.000 0.000 0.207 106 K C 2.126 178.725 176.600 -0.002 0.000 1.049 106 K CA 1.056 57.341 56.287 -0.002 0.000 0.933 106 K CB -0.167 32.332 32.500 -0.003 0.000 0.714 106 K HN 0.152 nan 8.250 nan 0.000 0.438 107 A N 1.344 124.163 122.820 -0.002 0.000 1.877 107 A HA -0.251 4.069 4.320 0.000 0.000 0.216 107 A C 2.152 179.735 177.584 -0.001 0.000 1.186 107 A CA 1.517 53.553 52.037 -0.002 0.000 0.620 107 A CB -0.559 18.439 19.000 -0.002 0.000 0.822 107 A HN 0.352 nan 8.150 nan 0.000 0.443 108 Q N -0.696 119.104 119.800 -0.001 0.000 2.020 108 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 108 Q C 2.119 178.119 176.000 0.000 0.000 0.982 108 Q CA 1.720 57.523 55.803 -0.000 0.000 0.838 108 Q CB -0.538 28.200 28.738 -0.000 0.000 0.899 108 Q HN 0.582 nan 8.270 nan 0.000 0.423 109 G N 0.809 109.609 108.800 -0.000 0.000 2.432 109 G HA2 -0.328 3.632 3.960 0.000 0.000 0.219 109 G HA3 -0.328 3.632 3.960 0.000 0.000 0.219 109 G C 1.252 176.152 174.900 0.000 0.000 1.135 109 G CA 0.918 46.017 45.100 -0.000 0.000 0.767 109 G HN 0.495 nan 8.290 nan 0.000 0.550 110 Q N 0.236 120.036 119.800 0.000 0.000 2.049 110 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 110 Q C 2.456 178.456 176.000 0.001 0.000 0.971 110 Q CA 1.504 57.307 55.803 0.000 0.000 0.833 110 Q CB -0.268 28.470 28.738 -0.000 0.000 0.896 110 Q HN 0.472 nan 8.270 nan 0.000 0.434 111 K N 0.397 120.797 120.400 0.001 0.000 2.063 111 K HA -0.228 4.092 4.320 0.000 0.000 0.208 111 K C 2.158 178.760 176.600 0.002 0.000 1.048 111 K CA 1.717 58.005 56.287 0.002 0.000 0.928 111 K CB -0.014 32.487 32.500 0.001 0.000 0.713 111 K HN -0.029 nan 8.250 nan 0.000 0.442 112 K N 0.287 120.688 120.400 0.002 0.000 2.057 112 K HA -0.067 4.253 4.320 0.000 0.000 0.206 112 K C 1.751 178.353 176.600 0.002 0.000 1.050 112 K CA 1.171 57.459 56.287 0.002 0.000 0.935 112 K CB -0.135 32.365 32.500 0.001 0.000 0.715 112 K HN -0.006 nan 8.250 nan 0.000 0.439 113 V N 1.287 121.202 119.914 0.001 0.000 2.332 113 V HA -0.241 3.879 4.120 0.000 0.000 0.248 113 V C 2.326 178.421 176.094 0.002 0.000 1.055 113 V CA 2.301 64.601 62.300 0.001 0.000 1.038 113 V CB -0.467 31.356 31.823 0.001 0.000 0.651 113 V HN 0.521 nan 8.190 nan 0.000 0.450 114 E N -0.390 119.812 120.200 0.003 0.000 2.268 114 E HA -0.235 4.115 4.350 0.000 0.000 0.195 114 E C 2.202 178.805 176.600 0.006 0.000 0.995 114 E CA 1.024 57.427 56.400 0.005 0.000 0.836 114 E CB 0.002 29.704 29.700 0.004 0.000 0.763 114 E HN 0.711 nan 8.360 nan 0.000 0.491 115 E N 0.453 120.656 120.200 0.005 0.000 2.015 115 E HA -0.190 4.160 4.350 0.000 0.000 0.191 115 E C 2.212 178.816 176.600 0.007 0.000 0.991 115 E CA 0.997 57.401 56.400 0.006 0.000 0.802 115 E CB -0.069 29.634 29.700 0.005 0.000 0.759 115 E HN 0.313 nan 8.360 nan 0.000 0.447 116 L N 1.072 122.298 121.223 0.005 0.000 2.046 116 L HA -0.188 4.152 4.340 0.000 0.000 0.208 116 L C 2.612 179.484 176.870 0.004 0.000 1.077 116 L CA 1.089 55.931 54.840 0.004 0.000 0.747 116 L CB -0.389 41.671 42.059 0.002 0.000 0.896 116 L HN 0.132 nan 8.230 nan 0.000 0.432 117 E N 0.195 120.397 120.200 0.003 0.000 2.110 117 E HA -0.156 4.194 4.350 0.000 0.000 0.193 117 E C 2.225 178.829 176.600 0.007 0.000 0.988 117 E CA 1.278 57.679 56.400 0.002 0.000 0.804 117 E CB -0.357 29.343 29.700 0.001 0.000 0.745 117 E HN 0.556 nan 8.360 nan 0.000 0.458 118 G N 1.349 110.157 108.800 0.013 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 1.529 176.445 174.900 0.026 0.000 1.154 118 G CA 0.899 46.012 45.100 0.023 0.000 0.767 118 G HN 0.283 nan 8.290 nan 0.000 0.552 119 E N -0.205 120.005 120.200 0.018 0.000 2.051 119 E HA -0.076 4.274 4.350 0.000 0.000 0.192 119 E C 2.548 179.156 176.600 0.014 0.000 0.991 119 E CA 0.604 57.015 56.400 0.018 0.000 0.799 119 E CB -0.148 29.559 29.700 0.011 0.000 0.748 119 E HN 0.513 nan 8.360 nan 0.000 0.449 120 I N 0.903 121.476 120.570 0.004 0.000 2.151 120 I HA -0.351 3.819 4.170 0.000 0.000 0.243 120 I C 2.770 178.873 176.117 -0.023 0.000 1.080 120 I CA 1.872 63.166 61.300 -0.009 0.000 1.339 120 I CB -0.606 37.386 38.000 -0.014 0.000 1.039 120 I HN 0.317 nan 8.210 nan 0.000 0.409 121 T N -2.597 111.944 114.554 -0.022 0.000 2.746 121 T HA -0.197 4.153 4.350 0.000 0.000 0.267 121 T C 1.869 176.565 174.700 -0.006 0.000 1.039 121 T CA 2.004 64.065 62.100 -0.065 0.000 1.142 121 T CB -1.035 67.824 68.868 -0.015 0.000 0.866 121 T HN 0.251 nan 8.240 nan 0.000 0.444 122 T N 2.279 116.896 114.554 0.104 0.000 2.684 122 T HA -0.004 4.346 4.350 0.000 0.000 0.267 122 T C 1.807 176.569 174.700 0.103 0.000 1.036 122 T CA 1.206 63.408 62.100 0.169 0.000 1.148 122 T CB -0.518 68.406 68.868 0.094 0.000 0.863 122 T HN 0.119 nan 8.240 nan 0.000 0.436 123 L N 1.838 123.085 121.223 0.040 0.000 2.083 123 L HA -0.021 4.319 4.340 0.000 0.000 0.209 123 L C 2.301 179.173 176.870 0.002 0.000 1.083 123 L CA 1.409 56.261 54.840 0.021 0.000 0.752 123 L CB -1.127 40.935 42.059 0.006 0.000 0.899 123 L HN 0.238 nan 8.230 nan 0.000 0.433 124 N N -0.833 117.839 118.700 -0.046 0.000 2.120 124 N HA -0.188 4.552 4.740 0.000 0.000 0.188 124 N C 1.842 177.304 175.510 -0.079 0.000 1.024 124 N CA 1.339 54.333 53.050 -0.094 0.000 0.852 124 N CB -0.216 38.168 38.487 -0.172 0.000 1.003 124 N HN 0.518 nan 8.380 nan 0.000 0.424 125 H N 0.692 119.762 119.070 -0.000 0.000 2.352 125 H HA -0.001 4.555 4.556 0.000 0.000 0.299 125 H C 1.961 177.289 175.328 -0.000 0.000 1.097 125 H CA 1.423 57.471 56.048 -0.000 0.000 1.311 125 H CB 0.205 29.966 29.762 -0.000 0.000 1.377 125 H HN 0.170 nan 8.280 nan 0.000 0.504 126 K N -0.051 120.423 120.400 0.123 0.000 2.148 126 K HA -0.101 4.219 4.320 0.000 0.000 0.204 126 K C 1.880 178.505 176.600 0.041 0.000 1.050 126 K CA 0.700 57.028 56.287 0.068 0.000 0.942 126 K CB -0.038 32.491 32.500 0.049 0.000 0.724 126 K HN 0.084 nan 8.250 nan 0.000 0.446 127 L N 1.678 122.918 121.223 0.027 0.000 2.093 127 L HA -0.155 4.185 4.340 0.000 0.000 0.208 127 L C 2.231 179.109 176.870 0.013 0.000 1.085 127 L CA 1.641 56.488 54.840 0.012 0.000 0.755 127 L CB -0.368 41.690 42.059 -0.002 0.000 0.904 127 L HN 0.185 nan 8.230 nan 0.000 0.435 128 Q N -0.476 119.335 119.800 0.019 0.000 2.030 128 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 128 Q C 1.821 177.837 176.000 0.027 0.000 0.986 128 Q CA 2.086 57.902 55.803 0.023 0.000 0.843 128 Q CB -0.220 28.540 28.738 0.037 0.000 0.904 128 Q HN 0.574 nan 8.270 nan 0.000 0.420 129 D N -0.135 120.287 120.400 0.036 0.000 2.144 129 D HA -0.108 4.532 4.640 0.000 0.000 0.199 129 D C 1.649 177.960 176.300 0.019 0.000 0.984 129 D CA 1.169 55.186 54.000 0.028 0.000 0.834 129 D CB -0.060 40.758 40.800 0.030 0.000 0.955 129 D HN 0.252 nan 8.370 nan 0.000 0.465 130 A N 0.401 123.231 122.820 0.018 0.000 1.897 130 A HA -0.096 4.224 4.320 0.000 0.000 0.215 130 A C 2.462 180.051 177.584 0.009 0.000 1.181 130 A CA 1.423 53.467 52.037 0.012 0.000 0.620 130 A CB -0.415 18.592 19.000 0.011 0.000 0.821 130 A HN 0.114 nan 8.150 nan 0.000 0.443 131 S N -0.209 115.496 115.700 0.009 0.000 2.383 131 S HA -0.002 4.468 4.470 0.000 0.000 0.227 131 S C 2.310 176.914 174.600 0.007 0.000 1.026 131 S CA 1.068 59.272 58.200 0.006 0.000 0.981 131 S CB -0.410 62.793 63.200 0.005 0.000 0.818 131 S HN 0.770 nan 8.310 nan 0.000 0.472 132 A N 1.562 124.388 122.820 0.010 0.000 1.865 132 A HA -0.180 4.140 4.320 0.000 0.000 0.217 132 A C 2.024 179.612 177.584 0.007 0.000 1.191 132 A CA 2.014 54.057 52.037 0.009 0.000 0.623 132 A CB -0.811 18.197 19.000 0.012 0.000 0.826 132 A HN 0.444 nan 8.150 nan 0.000 0.444 133 E N -0.194 120.011 120.200 0.008 0.000 2.118 133 E HA -0.134 4.216 4.350 0.000 0.000 0.195 133 E C 1.829 178.432 176.600 0.005 0.000 0.992 133 E CA 1.494 57.898 56.400 0.006 0.000 0.804 133 E CB -0.435 29.269 29.700 0.007 0.000 0.741 133 E HN 0.260 nan 8.360 nan 0.000 0.458 134 V N 0.967 120.884 119.914 0.005 0.000 2.295 134 V HA -0.220 3.900 4.120 0.000 0.000 0.246 134 V C 2.291 178.387 176.094 0.003 0.000 1.049 134 V CA 2.050 64.352 62.300 0.004 0.000 1.024 134 V CB -0.503 31.322 31.823 0.003 0.000 0.648 134 V HN 0.261 nan 8.190 nan 0.000 0.447 135 E N -0.018 120.184 120.200 0.004 0.000 2.051 135 E HA -0.232 4.118 4.350 0.000 0.000 0.192 135 E C 2.310 178.912 176.600 0.003 0.000 0.991 135 E CA 1.326 57.728 56.400 0.003 0.000 0.799 135 E CB -0.426 29.276 29.700 0.003 0.000 0.748 135 E HN 0.485 nan 8.360 nan 0.000 0.449 136 R N 0.216 120.719 120.500 0.004 0.000 2.096 136 R HA -0.171 4.169 4.340 0.000 0.000 0.240 136 R C 2.233 178.535 176.300 0.003 0.000 1.139 136 R CA 1.168 57.269 56.100 0.003 0.000 0.952 136 R CB -0.193 30.110 30.300 0.004 0.000 0.854 136 R HN 0.077 nan 8.270 nan 0.000 0.436 137 L N 0.743 121.967 121.223 0.003 0.000 2.093 137 L HA -0.070 4.270 4.340 0.000 0.000 0.208 137 L C 2.421 179.292 176.870 0.002 0.000 1.085 137 L CA 1.586 56.428 54.840 0.002 0.000 0.755 137 L CB -0.712 41.348 42.059 0.002 0.000 0.904 137 L HN 0.147 nan 8.230 nan 0.000 0.435 138 R N -1.048 119.453 120.500 0.002 0.000 2.081 138 R HA -0.123 4.217 4.340 0.000 0.000 0.235 138 R C 2.397 178.698 176.300 0.002 0.000 1.131 138 R CA 1.317 57.418 56.100 0.002 0.000 0.960 138 R CB -0.125 30.176 30.300 0.002 0.000 0.856 138 R HN 0.289 nan 8.270 nan 0.000 0.436 139 R N 0.024 120.525 120.500 0.002 0.000 2.070 139 R HA -0.162 4.178 4.340 0.000 0.000 0.233 139 R C 2.210 178.511 176.300 0.001 0.000 1.137 139 R CA 1.629 57.730 56.100 0.002 0.000 0.945 139 R CB -0.249 30.052 30.300 0.002 0.000 0.845 139 R HN 0.283 nan 8.270 nan 0.000 0.430 140 E N 0.450 120.651 120.200 0.002 0.000 2.265 140 E HA -0.178 4.172 4.350 0.000 0.000 0.196 140 E C 1.761 178.362 176.600 0.001 0.000 0.996 140 E CA 0.744 57.145 56.400 0.001 0.000 0.832 140 E CB 0.026 29.727 29.700 0.002 0.000 0.756 140 E HN 0.277 nan 8.360 nan 0.000 0.491 141 N N 0.203 118.903 118.700 0.001 0.000 2.171 141 N HA -0.177 4.563 4.740 0.000 0.000 0.184 141 N C 1.881 177.391 175.510 0.001 0.000 1.021 141 N CA 0.917 53.967 53.050 0.001 0.000 0.854 141 N CB 0.042 38.529 38.487 0.001 0.000 0.994 141 N HN 0.249 nan 8.380 nan 0.000 0.426 142 Q N 0.473 120.274 119.800 0.001 0.000 2.172 142 Q HA -0.039 4.301 4.340 0.000 0.000 0.200 142 Q C 2.024 178.025 176.000 0.001 0.000 0.964 142 Q CA 0.682 56.486 55.803 0.001 0.000 0.855 142 Q CB 0.309 29.047 28.738 0.001 0.000 0.918 142 Q HN 0.141 nan 8.270 nan 0.000 0.444 143 V N 0.805 120.719 119.914 0.001 0.000 2.261 143 V HA -0.284 3.836 4.120 0.000 0.000 0.246 143 V C 2.220 178.314 176.094 0.001 0.000 1.047 143 V CA 1.567 63.867 62.300 0.001 0.000 1.015 143 V CB -0.408 31.415 31.823 0.001 0.000 0.642 143 V HN 0.429 nan 8.190 nan 0.000 0.446 144 L N -0.105 121.119 121.223 0.001 0.000 2.141 144 L HA -0.147 4.193 4.340 0.000 0.000 0.209 144 L C 2.685 179.556 176.870 0.001 0.000 1.094 144 L CA 1.712 56.552 54.840 0.001 0.000 0.763 144 L CB -0.630 41.430 42.059 0.001 0.000 0.908 144 L HN 0.439 nan 8.230 nan 0.000 0.437 145 S N -0.365 115.335 115.700 0.001 0.000 2.382 145 S HA -0.136 4.334 4.470 0.000 0.000 0.228 145 S C 1.929 176.529 174.600 0.001 0.000 1.027 145 S CA 1.226 59.426 58.200 0.001 0.000 0.991 145 S CB -0.062 63.138 63.200 0.001 0.000 0.823 145 S HN 0.189 nan 8.310 nan 0.000 0.469 146 V N 2.329 122.243 119.914 0.001 0.000 2.283 146 V HA -0.091 4.029 4.120 0.000 0.000 0.243 146 V C 2.743 178.837 176.094 0.000 0.000 1.039 146 V CA 1.817 64.117 62.300 0.001 0.000 1.016 146 V CB -0.763 31.060 31.823 0.001 0.000 0.650 146 V HN 0.442 nan 8.190 nan 0.000 0.449 147 R N -0.632 119.869 120.500 0.001 0.000 2.159 147 R HA -0.275 4.065 4.340 0.000 0.000 0.249 147 R C 2.159 178.459 176.300 0.000 0.000 1.136 147 R CA 2.468 58.568 56.100 0.000 0.000 0.951 147 R CB -0.682 29.619 30.300 0.001 0.000 0.876 147 R HN 0.438 nan 8.270 nan 0.000 0.440 148 I N -0.261 120.309 120.570 0.000 0.000 2.400 148 I HA 0.013 4.183 4.170 0.000 0.000 0.248 148 I C 0.897 177.014 176.117 0.000 0.000 1.109 148 I CA 0.790 62.090 61.300 0.000 0.000 1.425 148 I CB -0.092 37.908 38.000 0.000 0.000 1.094 148 I HN 0.134 nan 8.210 nan 0.000 0.425 149 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