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 3mqb_1_A DATA FIRST_RESID 50 DATA SEQUENCE SEACRDGLRA VMECRNVTHL LQQELTEAQK GFQDVEAQAA TCNHTVMALM DATA SEQUENCE ASLDAEKAQG QKKVEELEGE ITTLNHKLQD ASAEVERLRR ENQVLSVRIA DATA SEQUENCE DKKYYPSSQ 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 50 S HA 0.000 nan 4.470 nan 0.000 0.327 50 S C 0.000 174.600 174.600 0.001 0.000 1.055 50 S CA 0.000 58.200 58.200 0.000 0.000 1.107 50 S CB 0.000 63.200 63.200 0.000 0.000 0.593 51 E N 2.004 122.204 120.200 0.001 0.000 2.060 51 E HA 0.368 4.719 4.350 0.001 0.000 0.189 51 E C 1.825 178.425 176.600 0.001 0.000 0.974 51 E CA 1.821 58.221 56.400 0.001 0.000 0.808 51 E CB -0.479 29.222 29.700 0.001 0.000 0.768 51 E HN 0.507 nan 8.360 nan 0.000 0.453 52 A N 0.118 122.938 122.820 0.001 0.000 2.019 52 A HA -0.178 4.143 4.320 0.001 0.000 0.219 52 A C 2.525 180.110 177.584 0.001 0.000 1.164 52 A CA 1.433 53.470 52.037 0.001 0.000 0.644 52 A CB -1.199 17.802 19.000 0.001 0.000 0.805 52 A HN 0.532 nan 8.150 nan 0.000 0.449 53 C N -0.287 119.014 119.300 0.001 0.000 2.466 53 C HA -0.008 4.453 4.460 0.001 0.000 0.278 53 C C 2.858 177.849 174.990 0.001 0.000 1.288 53 C CA 1.153 60.172 59.018 0.001 0.000 1.722 53 C CB -1.146 26.594 27.740 0.001 0.000 2.017 53 C HN 0.732 nan 8.230 nan 0.000 0.488 54 R N 0.437 120.938 120.500 0.001 0.000 2.105 54 R HA -0.148 4.193 4.340 0.001 0.000 0.239 54 R C 1.613 177.914 176.300 0.001 0.000 1.135 54 R CA 2.456 58.557 56.100 0.001 0.000 0.967 54 R CB -0.689 29.612 30.300 0.001 0.000 0.861 54 R HN 0.519 nan 8.270 nan 0.000 0.442 55 D N -0.418 119.983 120.400 0.001 0.000 2.194 55 D HA -0.031 4.610 4.640 0.001 0.000 0.204 55 D C 1.786 178.088 176.300 0.002 0.000 0.964 55 D CA 1.360 55.361 54.000 0.002 0.000 0.846 55 D CB -0.192 40.609 40.800 0.002 0.000 0.962 55 D HN 0.529 nan 8.370 nan 0.000 0.490 56 G N 1.499 110.301 108.800 0.002 0.000 2.433 56 G HA2 -0.206 3.755 3.960 0.001 0.000 0.216 56 G HA3 -0.206 3.755 3.960 0.001 0.000 0.216 56 G C 1.540 176.442 174.900 0.002 0.000 1.186 56 G CA 0.101 45.203 45.100 0.002 0.000 0.779 56 G HN 0.168 nan 8.290 nan 0.000 0.543 57 L N 1.059 122.283 121.223 0.002 0.000 2.127 57 L HA -0.016 4.324 4.340 0.001 0.000 0.211 57 L C 2.673 179.544 176.870 0.002 0.000 1.089 57 L CA 1.580 56.421 54.840 0.002 0.000 0.757 57 L CB -0.879 41.181 42.059 0.001 0.000 0.899 57 L HN 0.255 nan 8.230 nan 0.000 0.434 58 R N -0.670 119.831 120.500 0.002 0.000 2.070 58 R HA -0.179 4.162 4.340 0.001 0.000 0.233 58 R C 2.120 178.422 176.300 0.004 0.000 1.137 58 R CA 1.673 57.775 56.100 0.003 0.000 0.945 58 R CB -0.194 30.107 30.300 0.003 0.000 0.845 58 R HN 0.392 nan 8.270 nan 0.000 0.430 59 A N 0.279 123.101 122.820 0.004 0.000 1.908 59 A HA -0.123 4.198 4.320 0.001 0.000 0.218 59 A C 2.334 179.922 177.584 0.006 0.000 1.181 59 A CA 1.708 53.748 52.037 0.005 0.000 0.627 59 A CB -0.641 18.362 19.000 0.005 0.000 0.818 59 A HN 0.250 nan 8.150 nan 0.000 0.445 60 V N -0.234 119.683 119.914 0.005 0.000 2.343 60 V HA -0.270 3.851 4.120 0.001 0.000 0.247 60 V C 2.661 178.759 176.094 0.007 0.000 1.051 60 V CA 1.985 64.288 62.300 0.006 0.000 1.036 60 V CB -0.621 31.205 31.823 0.005 0.000 0.654 60 V HN 0.492 nan 8.190 nan 0.000 0.451 61 M N -0.763 118.841 119.600 0.005 0.000 2.149 61 M HA -0.135 4.345 4.480 0.001 0.000 0.261 61 M C 2.190 178.495 176.300 0.008 0.000 1.064 61 M CA 1.537 56.840 55.300 0.004 0.000 1.102 61 M CB -1.226 31.375 32.600 0.002 0.000 1.369 61 M HN 0.327 nan 8.290 nan 0.000 0.408 62 E N -0.344 119.862 120.200 0.010 0.000 2.047 62 E HA -0.134 4.217 4.350 0.001 0.000 0.191 62 E C 2.315 178.926 176.600 0.018 0.000 0.987 62 E CA 1.177 57.585 56.400 0.013 0.000 0.799 62 E CB -0.641 29.065 29.700 0.011 0.000 0.752 62 E HN 0.496 nan 8.360 nan 0.000 0.449 63 C N 0.736 120.046 119.300 0.016 0.000 2.398 63 C HA -0.177 4.284 4.460 0.001 0.000 0.276 63 C C 2.827 177.833 174.990 0.026 0.000 1.222 63 C CA 1.210 60.240 59.018 0.019 0.000 1.746 63 C CB -1.018 26.731 27.740 0.015 0.000 2.039 63 C HN 0.476 nan 8.230 nan 0.000 0.470 64 R N 1.432 121.945 120.500 0.022 0.000 2.103 64 R HA -0.151 4.190 4.340 0.001 0.000 0.242 64 R C 1.843 178.169 176.300 0.043 0.000 1.142 64 R CA 2.161 58.276 56.100 0.025 0.000 0.960 64 R CB -0.352 29.955 30.300 0.012 0.000 0.858 64 R HN 0.577 nan 8.270 nan 0.000 0.439 65 N N -0.247 118.478 118.700 0.042 0.000 2.250 65 N HA -0.083 4.658 4.740 0.001 0.000 0.181 65 N C 1.769 177.342 175.510 0.105 0.000 1.017 65 N CA 1.221 54.313 53.050 0.070 0.000 0.866 65 N CB -0.099 38.413 38.487 0.042 0.000 0.985 65 N HN 0.071 nan 8.380 nan 0.000 0.429 66 V N 1.752 121.704 119.914 0.063 0.000 2.343 66 V HA -0.214 3.907 4.120 0.001 0.000 0.247 66 V C 2.689 178.810 176.094 0.044 0.000 1.051 66 V CA 2.260 64.588 62.300 0.046 0.000 1.036 66 V CB -1.079 30.761 31.823 0.028 0.000 0.654 66 V HN 0.522 nan 8.190 nan 0.000 0.451 67 T N -2.030 112.556 114.554 0.052 0.000 2.915 67 T HA -0.277 4.074 4.350 0.001 0.000 0.269 67 T C 1.794 176.532 174.700 0.063 0.000 1.071 67 T CA 1.763 63.890 62.100 0.045 0.000 1.132 67 T CB -0.552 68.340 68.868 0.041 0.000 0.878 67 T HN 0.657 nan 8.240 nan 0.000 0.479 68 H N 1.029 120.102 119.070 0.005 0.000 2.321 68 H HA 0.069 4.626 4.556 0.001 0.000 0.300 68 H C 2.011 177.342 175.328 0.005 0.000 1.087 68 H CA 1.662 57.713 56.048 0.005 0.000 1.319 68 H CB -0.663 29.101 29.762 0.004 0.000 1.379 68 H HN 0.326 nan 8.280 nan 0.000 0.501 69 L N -0.389 120.767 121.223 -0.112 0.000 2.083 69 L HA -0.062 4.279 4.340 0.001 0.000 0.209 69 L C 2.138 178.939 176.870 -0.116 0.000 1.083 69 L CA 1.252 56.002 54.840 -0.151 0.000 0.752 69 L CB -0.910 41.129 42.059 -0.033 0.000 0.899 69 L HN 0.375 nan 8.230 nan 0.000 0.433 70 L N -0.456 120.731 121.223 -0.061 0.000 2.012 70 L HA -0.247 4.094 4.340 0.001 0.000 0.210 70 L C 2.634 179.474 176.870 -0.050 0.000 1.073 70 L CA 1.999 56.816 54.840 -0.038 0.000 0.748 70 L CB -0.948 41.105 42.059 -0.011 0.000 0.891 70 L HN 0.465 nan 8.230 nan 0.000 0.431 71 Q N -0.985 118.776 119.800 -0.065 0.000 2.096 71 Q HA -0.249 4.092 4.340 0.001 0.000 0.204 71 Q C 2.271 178.220 176.000 -0.085 0.000 0.982 71 Q CA 1.997 57.765 55.803 -0.059 0.000 0.850 71 Q CB -0.087 28.626 28.738 -0.043 0.000 0.901 71 Q HN 0.594 nan 8.270 nan 0.000 0.422 72 Q N -0.538 119.165 119.800 -0.162 0.000 2.050 72 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 72 Q C 1.980 177.933 176.000 -0.079 0.000 0.980 72 Q CA 1.285 57.003 55.803 -0.142 0.000 0.840 72 Q CB 0.003 28.614 28.738 -0.211 0.000 0.898 72 Q HN 0.360 nan 8.270 nan 0.000 0.424 73 E N 0.659 120.817 120.200 -0.070 0.000 2.106 73 E HA -0.130 4.221 4.350 0.001 0.000 0.192 73 E C 2.079 178.666 176.600 -0.022 0.000 0.984 73 E CA 0.725 57.100 56.400 -0.041 0.000 0.806 73 E CB -0.099 29.580 29.700 -0.035 0.000 0.750 73 E HN 0.388 nan 8.360 nan 0.000 0.458 74 L N 0.688 121.901 121.223 -0.016 0.000 2.083 74 L HA -0.162 4.179 4.340 0.001 0.000 0.209 74 L C 2.434 179.313 176.870 0.015 0.000 1.083 74 L CA 1.306 56.150 54.840 0.008 0.000 0.752 74 L CB -0.524 41.541 42.059 0.009 0.000 0.899 74 L HN 0.113 nan 8.230 nan 0.000 0.433 75 T N -1.425 113.128 114.554 -0.001 0.000 2.777 75 T HA -0.151 4.199 4.350 0.001 0.000 0.266 75 T C 1.702 176.406 174.700 0.007 0.000 1.040 75 T CA 0.954 63.057 62.100 0.005 0.000 1.141 75 T CB -0.084 68.780 68.868 -0.007 0.000 0.868 75 T HN 0.161 nan 8.240 nan 0.000 0.444 76 E N 1.585 121.781 120.200 -0.007 0.000 2.048 76 E HA -0.140 4.211 4.350 0.001 0.000 0.202 76 E C 2.426 179.020 176.600 -0.011 0.000 1.021 76 E CA 1.621 58.013 56.400 -0.013 0.000 0.825 76 E CB -0.907 28.778 29.700 -0.025 0.000 0.756 76 E HN 0.458 nan 8.360 nan 0.000 0.454 77 A N 0.683 123.500 122.820 -0.005 0.000 1.892 77 A HA -0.344 3.977 4.320 0.001 0.000 0.218 77 A C 2.230 179.859 177.584 0.075 0.000 1.188 77 A CA 2.284 54.321 52.037 0.001 0.000 0.631 77 A CB -0.789 18.234 19.000 0.039 0.000 0.822 77 A HN 0.392 nan 8.150 nan 0.000 0.447 78 Q N -0.245 119.617 119.800 0.104 0.000 2.030 78 Q HA -0.277 4.064 4.340 0.001 0.000 0.204 78 Q C 2.266 178.334 176.000 0.113 0.000 0.986 78 Q CA 2.298 58.183 55.803 0.137 0.000 0.843 78 Q CB -0.260 28.525 28.738 0.078 0.000 0.904 78 Q HN 0.717 nan 8.270 nan 0.000 0.420 79 K N -0.475 119.959 120.400 0.057 0.000 2.034 79 K HA -0.201 4.120 4.320 0.001 0.000 0.214 79 K C 1.972 178.591 176.600 0.031 0.000 1.051 79 K CA 1.796 58.105 56.287 0.037 0.000 0.931 79 K CB -0.714 31.794 32.500 0.013 0.000 0.715 79 K HN 0.352 nan 8.250 nan 0.000 0.446 80 G N 0.628 109.424 108.800 -0.007 0.000 2.529 80 G HA2 -0.276 3.685 3.960 0.001 0.000 0.219 80 G HA3 -0.276 3.685 3.960 0.001 0.000 0.219 80 G C 1.313 176.168 174.900 -0.074 0.000 1.177 80 G CA 1.056 46.110 45.100 -0.077 0.000 0.773 80 G HN 0.323 nan 8.290 nan 0.000 0.573 81 F N 0.916 120.865 119.950 -0.001 0.000 2.171 81 F HA -0.026 4.501 4.527 0.001 0.000 0.300 81 F C 3.087 178.888 175.800 0.002 0.000 1.090 81 F CA 1.581 59.581 58.000 0.000 0.000 1.293 81 F CB -0.340 38.660 39.000 -0.000 0.000 1.013 81 F HN 0.194 nan 8.300 nan 0.000 0.486 82 Q N -0.362 119.550 119.800 0.186 0.000 2.172 82 Q HA -0.185 4.156 4.340 0.001 0.000 0.200 82 Q C 1.845 177.888 176.000 0.072 0.000 0.964 82 Q CA 1.568 57.436 55.803 0.109 0.000 0.855 82 Q CB -0.188 28.595 28.738 0.075 0.000 0.918 82 Q HN 0.557 nan 8.270 nan 0.000 0.444 83 D N -0.746 119.685 120.400 0.052 0.000 2.137 83 D HA -0.116 4.524 4.640 0.001 0.000 0.202 83 D C 1.731 178.049 176.300 0.031 0.000 0.970 83 D CA 0.611 54.628 54.000 0.029 0.000 0.837 83 D CB -0.423 40.383 40.800 0.009 0.000 0.981 83 D HN -0.019 nan 8.370 nan 0.000 0.475 84 V N 0.651 120.583 119.914 0.029 0.000 2.324 84 V HA -0.285 3.836 4.120 0.001 0.000 0.250 84 V C 2.593 178.731 176.094 0.073 0.000 1.060 84 V CA 2.280 64.603 62.300 0.038 0.000 1.042 84 V CB -0.691 31.145 31.823 0.022 0.000 0.650 84 V HN 0.339 nan 8.190 nan 0.000 0.450 85 E N -0.213 120.050 120.200 0.105 0.000 2.070 85 E HA -0.265 4.086 4.350 0.001 0.000 0.197 85 E C 2.223 178.863 176.600 0.066 0.000 1.004 85 E CA 1.593 58.048 56.400 0.091 0.000 0.805 85 E CB -0.259 29.496 29.700 0.093 0.000 0.744 85 E HN 0.601 nan 8.360 nan 0.000 0.451 86 A N 0.692 123.544 122.820 0.054 0.000 1.855 86 A HA -0.248 4.073 4.320 0.001 0.000 0.215 86 A C 2.085 179.694 177.584 0.041 0.000 1.191 86 A CA 1.734 53.795 52.037 0.041 0.000 0.613 86 A CB -0.683 18.334 19.000 0.028 0.000 0.829 86 A HN 0.336 nan 8.150 nan 0.000 0.442 87 Q N -0.546 119.275 119.800 0.035 0.000 2.152 87 Q HA -0.174 4.166 4.340 0.001 0.000 0.206 87 Q C 2.326 178.352 176.000 0.043 0.000 0.985 87 Q CA 1.567 57.389 55.803 0.031 0.000 0.863 87 Q CB -0.429 28.321 28.738 0.020 0.000 0.904 87 Q HN 0.699 nan 8.270 nan 0.000 0.422 88 A N 0.848 123.698 122.820 0.049 0.000 1.929 88 A HA -0.024 4.297 4.320 0.001 0.000 0.216 88 A C 2.275 179.901 177.584 0.071 0.000 1.176 88 A CA 1.342 53.411 52.037 0.052 0.000 0.628 88 A CB -0.630 18.401 19.000 0.052 0.000 0.816 88 A HN 0.388 nan 8.150 nan 0.000 0.444 89 A N -1.005 121.872 122.820 0.095 0.000 1.898 89 A HA -0.053 4.267 4.320 0.001 0.000 0.216 89 A C 2.293 180.036 177.584 0.266 0.000 1.181 89 A CA 2.215 54.358 52.037 0.176 0.000 0.620 89 A CB -1.234 17.858 19.000 0.154 0.000 0.819 89 A HN 0.398 nan 8.150 nan 0.000 0.442 90 T N -0.889 113.746 114.554 0.134 0.000 2.622 90 T HA -0.242 4.109 4.350 0.001 0.000 0.266 90 T C 1.993 176.760 174.700 0.112 0.000 1.047 90 T CA 1.681 63.841 62.100 0.100 0.000 1.159 90 T CB -0.857 68.038 68.868 0.045 0.000 0.863 90 T HN 0.623 nan 8.240 nan 0.000 0.422 91 C N 2.091 121.436 119.300 0.075 0.000 2.413 91 C HA -0.108 4.353 4.460 0.001 0.000 0.276 91 C C 2.726 177.744 174.990 0.046 0.000 1.248 91 C CA 0.975 60.023 59.018 0.050 0.000 1.742 91 C CB -1.530 26.230 27.740 0.033 0.000 2.017 91 C HN 0.508 nan 8.230 nan 0.000 0.481 92 N N -0.320 118.406 118.700 0.044 0.000 2.166 92 N HA -0.115 4.626 4.740 0.001 0.000 0.186 92 N C 1.390 176.851 175.510 -0.081 0.000 1.019 92 N CA 1.616 54.647 53.050 -0.031 0.000 0.856 92 N CB -0.501 37.943 38.487 -0.072 0.000 0.993 92 N HN 0.719 nan 8.380 nan 0.000 0.426 93 H N -1.081 117.992 119.070 0.005 0.000 2.482 93 H HA 0.118 4.675 4.556 0.001 0.000 0.286 93 H C 1.834 177.164 175.328 0.004 0.000 1.017 93 H CA 1.285 57.336 56.048 0.004 0.000 1.322 93 H CB 0.047 29.812 29.762 0.004 0.000 1.426 93 H HN 0.120 nan 8.280 nan 0.000 0.546 94 T N -0.229 114.391 114.554 0.111 0.000 2.737 94 T HA -0.134 4.217 4.350 0.001 0.000 0.265 94 T C 2.263 176.982 174.700 0.032 0.000 1.038 94 T CA 1.298 63.434 62.100 0.060 0.000 1.144 94 T CB -0.402 68.493 68.868 0.045 0.000 0.866 94 T HN 0.087 nan 8.240 nan 0.000 0.434 95 V N 1.640 121.564 119.914 0.017 0.000 2.392 95 V HA -0.223 3.897 4.120 0.001 0.000 0.249 95 V C 2.486 178.576 176.094 -0.006 0.000 1.059 95 V CA 1.603 63.903 62.300 0.000 0.000 1.051 95 V CB -0.627 31.190 31.823 -0.010 0.000 0.658 95 V HN 0.492 nan 8.190 nan 0.000 0.455 96 M N -0.423 119.168 119.600 -0.016 0.000 2.065 96 M HA -0.218 4.263 4.480 0.001 0.000 0.259 96 M C 2.476 178.782 176.300 0.009 0.000 1.071 96 M CA 2.378 57.669 55.300 -0.015 0.000 1.109 96 M CB -0.694 31.888 32.600 -0.030 0.000 1.313 96 M HN 0.416 nan 8.290 nan 0.000 0.408 97 A N 0.422 123.259 122.820 0.027 0.000 1.917 97 A HA -0.195 4.126 4.320 0.001 0.000 0.219 97 A C 2.082 179.676 177.584 0.017 0.000 1.182 97 A CA 1.724 53.777 52.037 0.028 0.000 0.633 97 A CB -1.040 17.982 19.000 0.037 0.000 0.819 97 A HN 0.489 nan 8.150 nan 0.000 0.448 98 L N -1.748 119.483 121.223 0.014 0.000 2.044 98 L HA -0.133 4.208 4.340 0.001 0.000 0.205 98 L C 2.886 179.760 176.870 0.005 0.000 1.075 98 L CA 1.343 56.189 54.840 0.009 0.000 0.747 98 L CB -0.459 41.605 42.059 0.008 0.000 0.903 98 L HN 0.392 nan 8.230 nan 0.000 0.435 99 M N -0.425 119.176 119.600 0.003 0.000 2.144 99 M HA -0.275 4.206 4.480 0.001 0.000 0.260 99 M C 2.453 178.754 176.300 0.001 0.000 1.067 99 M CA 2.058 57.358 55.300 -0.000 0.000 1.095 99 M CB -0.476 32.121 32.600 -0.004 0.000 1.365 99 M HN 0.373 nan 8.290 nan 0.000 0.406 100 A N -0.632 122.190 122.820 0.004 0.000 1.877 100 A HA -0.156 4.165 4.320 0.001 0.000 0.216 100 A C 2.238 179.825 177.584 0.005 0.000 1.186 100 A CA 2.221 54.261 52.037 0.005 0.000 0.620 100 A CB -0.808 18.197 19.000 0.009 0.000 0.822 100 A HN 0.469 nan 8.150 nan 0.000 0.443 101 S N -0.554 115.150 115.700 0.006 0.000 2.368 101 S HA -0.113 4.357 4.470 0.001 0.000 0.224 101 S C 1.841 176.444 174.600 0.004 0.000 1.029 101 S CA 1.317 59.520 58.200 0.005 0.000 0.988 101 S CB -0.424 62.780 63.200 0.006 0.000 0.838 101 S HN 0.425 nan 8.310 nan 0.000 0.462 102 L N 2.391 123.616 121.223 0.003 0.000 2.042 102 L HA -0.159 4.182 4.340 0.001 0.000 0.210 102 L C 1.505 178.376 176.870 0.002 0.000 1.076 102 L CA 1.878 56.719 54.840 0.002 0.000 0.749 102 L CB -0.767 41.292 42.059 0.001 0.000 0.893 102 L HN 0.133 nan 8.230 nan 0.000 0.432 103 D N -0.408 119.993 120.400 0.001 0.000 2.117 103 D HA -0.126 4.515 4.640 0.001 0.000 0.198 103 D C 2.216 178.517 176.300 0.002 0.000 0.982 103 D CA 1.447 55.448 54.000 0.001 0.000 0.828 103 D CB -0.358 40.442 40.800 0.001 0.000 0.967 103 D HN 0.454 nan 8.370 nan 0.000 0.464 104 A N 0.608 123.430 122.820 0.002 0.000 1.972 104 A HA -0.194 4.126 4.320 0.001 0.000 0.219 104 A C 2.122 179.708 177.584 0.002 0.000 1.169 104 A CA 1.590 53.629 52.037 0.003 0.000 0.635 104 A CB -0.355 18.648 19.000 0.004 0.000 0.810 104 A HN 0.071 nan 8.150 nan 0.000 0.446 105 E N 0.173 120.374 120.200 0.002 0.000 2.033 105 E HA -0.065 4.286 4.350 0.001 0.000 0.189 105 E C 1.964 178.564 176.600 0.001 0.000 0.979 105 E CA 1.418 57.819 56.400 0.002 0.000 0.802 105 E CB -0.198 29.503 29.700 0.002 0.000 0.763 105 E HN 0.591 nan 8.360 nan 0.000 0.449 106 K N 0.098 120.499 120.400 0.001 0.000 2.074 106 K HA -0.163 4.157 4.320 0.001 0.000 0.209 106 K C 2.110 178.710 176.600 0.000 0.000 1.048 106 K CA 1.334 57.621 56.287 0.000 0.000 0.926 106 K CB -0.281 32.220 32.500 0.000 0.000 0.713 106 K HN 0.152 nan 8.250 nan 0.000 0.444 107 A N 1.647 124.468 122.820 0.001 0.000 1.841 107 A HA -0.299 4.021 4.320 0.001 0.000 0.216 107 A C 2.215 179.800 177.584 0.001 0.000 1.199 107 A CA 1.935 53.972 52.037 0.001 0.000 0.621 107 A CB -0.844 18.157 19.000 0.001 0.000 0.835 107 A HN 0.468 nan 8.150 nan 0.000 0.445 108 Q N -0.424 119.377 119.800 0.001 0.000 2.135 108 Q HA -0.115 4.226 4.340 0.001 0.000 0.204 108 Q C 1.948 177.948 176.000 0.000 0.000 0.981 108 Q CA 1.988 57.791 55.803 0.001 0.000 0.856 108 Q CB -0.613 28.126 28.738 0.001 0.000 0.902 108 Q HN 0.551 nan 8.270 nan 0.000 0.425 109 G N 0.783 109.583 108.800 0.000 0.000 2.453 109 G HA2 -0.334 3.626 3.960 0.001 0.000 0.215 109 G HA3 -0.334 3.626 3.960 0.001 0.000 0.215 109 G C 1.271 176.171 174.900 -0.001 0.000 1.201 109 G CA 0.788 45.887 45.100 -0.000 0.000 0.784 109 G HN 0.496 nan 8.290 nan 0.000 0.545 110 Q N 0.084 119.883 119.800 -0.001 0.000 2.234 110 Q HA -0.130 4.210 4.340 0.001 0.000 0.206 110 Q C 2.424 178.423 176.000 -0.001 0.000 0.980 110 Q CA 1.462 57.264 55.803 -0.001 0.000 0.869 110 Q CB -0.131 28.607 28.738 -0.001 0.000 0.912 110 Q HN 0.538 nan 8.270 nan 0.000 0.436 111 K N 0.455 120.855 120.400 -0.000 0.000 1.985 111 K HA -0.233 4.088 4.320 0.001 0.000 0.210 111 K C 2.111 178.711 176.600 -0.001 0.000 1.047 111 K CA 1.635 57.922 56.287 -0.000 0.000 0.932 111 K CB -0.068 32.432 32.500 0.000 0.000 0.716 111 K HN -0.084 nan 8.250 nan 0.000 0.439 112 K N 0.862 121.261 120.400 -0.001 0.000 2.001 112 K HA -0.147 4.174 4.320 0.001 0.000 0.214 112 K C 1.884 178.482 176.600 -0.003 0.000 1.050 112 K CA 1.831 58.117 56.287 -0.002 0.000 0.934 112 K CB -0.748 31.751 32.500 -0.002 0.000 0.718 112 K HN 0.061 nan 8.250 nan 0.000 0.443 113 V N 1.140 121.052 119.914 -0.003 0.000 2.282 113 V HA -0.276 3.844 4.120 0.001 0.000 0.249 113 V C 2.423 178.514 176.094 -0.006 0.000 1.057 113 V CA 2.387 64.684 62.300 -0.005 0.000 1.032 113 V CB -0.528 31.293 31.823 -0.004 0.000 0.645 113 V HN 0.520 nan 8.190 nan 0.000 0.447 114 E N -0.435 119.763 120.200 -0.004 0.000 2.118 114 E HA -0.292 4.058 4.350 0.001 0.000 0.195 114 E C 2.258 178.855 176.600 -0.004 0.000 0.992 114 E CA 1.615 58.013 56.400 -0.004 0.000 0.804 114 E CB -0.076 29.623 29.700 -0.001 0.000 0.741 114 E HN 0.677 nan 8.360 nan 0.000 0.458 115 E N -0.185 120.013 120.200 -0.004 0.000 2.110 115 E HA -0.162 4.189 4.350 0.001 0.000 0.193 115 E C 2.053 178.648 176.600 -0.007 0.000 0.988 115 E CA 0.759 57.156 56.400 -0.004 0.000 0.804 115 E CB 0.131 29.830 29.700 -0.002 0.000 0.745 115 E HN 0.299 nan 8.360 nan 0.000 0.458 116 L N 0.007 121.225 121.223 -0.009 0.000 2.127 116 L HA -0.067 4.274 4.340 0.001 0.000 0.203 116 L C 2.114 178.973 176.870 -0.018 0.000 1.080 116 L CA 0.815 55.648 54.840 -0.012 0.000 0.768 116 L CB -0.233 41.820 42.059 -0.011 0.000 0.924 116 L HN 0.064 nan 8.230 nan 0.000 0.444 117 E N 0.467 120.656 120.200 -0.018 0.000 2.204 117 E HA -0.157 4.193 4.350 0.001 0.000 0.195 117 E C 2.178 178.759 176.600 -0.031 0.000 0.990 117 E CA 0.981 57.366 56.400 -0.025 0.000 0.821 117 E CB -0.249 29.440 29.700 -0.019 0.000 0.750 117 E HN 0.519 nan 8.360 nan 0.000 0.477 118 G N 1.219 110.007 108.800 -0.021 0.000 2.446 118 G HA2 -0.307 3.653 3.960 0.001 0.000 0.217 118 G HA3 -0.307 3.653 3.960 0.001 0.000 0.217 118 G C 1.357 176.241 174.900 -0.027 0.000 1.168 118 G CA 0.715 45.804 45.100 -0.017 0.000 0.771 118 G HN 0.203 nan 8.290 nan 0.000 0.551 119 E N -0.041 120.145 120.200 -0.024 0.000 2.047 119 E HA -0.040 4.311 4.350 0.001 0.000 0.191 119 E C 2.608 179.180 176.600 -0.047 0.000 0.987 119 E CA 0.499 56.884 56.400 -0.026 0.000 0.799 119 E CB -0.152 29.538 29.700 -0.018 0.000 0.752 119 E HN 0.453 nan 8.360 nan 0.000 0.449 120 I N 1.537 122.076 120.570 -0.050 0.000 2.151 120 I HA -0.309 3.862 4.170 0.001 0.000 0.243 120 I C 2.891 178.939 176.117 -0.114 0.000 1.080 120 I CA 1.792 63.053 61.300 -0.064 0.000 1.339 120 I CB -0.650 37.319 38.000 -0.052 0.000 1.039 120 I HN 0.277 nan 8.210 nan 0.000 0.409 121 T N -2.686 111.780 114.554 -0.148 0.000 2.777 121 T HA -0.166 4.185 4.350 0.001 0.000 0.266 121 T C 1.845 176.271 174.700 -0.456 0.000 1.040 121 T CA 1.825 63.746 62.100 -0.300 0.000 1.141 121 T CB -0.933 67.785 68.868 -0.250 0.000 0.868 121 T HN 0.214 nan 8.240 nan 0.000 0.444 122 T N 2.330 116.753 114.554 -0.219 0.000 2.665 122 T HA -0.052 4.299 4.350 0.001 0.000 0.268 122 T C 1.777 176.437 174.700 -0.066 0.000 1.035 122 T CA 1.402 63.452 62.100 -0.083 0.000 1.151 122 T CB -0.542 68.324 68.868 -0.004 0.000 0.862 122 T HN 0.130 nan 8.240 nan 0.000 0.438 123 L N 1.717 122.896 121.223 -0.074 0.000 2.056 123 L HA -0.001 4.339 4.340 0.001 0.000 0.207 123 L C 2.316 179.158 176.870 -0.047 0.000 1.078 123 L CA 1.426 56.242 54.840 -0.040 0.000 0.749 123 L CB -1.046 40.992 42.059 -0.036 0.000 0.901 123 L HN 0.241 nan 8.230 nan 0.000 0.433 124 N N -0.872 117.765 118.700 -0.106 0.000 2.104 124 N HA -0.199 4.542 4.740 0.001 0.000 0.190 124 N C 1.807 177.312 175.510 -0.008 0.000 1.024 124 N CA 1.437 54.437 53.050 -0.084 0.000 0.853 124 N CB -0.301 38.106 38.487 -0.134 0.000 1.008 124 N HN 0.578 nan 8.380 nan 0.000 0.424 125 H N 1.009 120.079 119.070 -0.000 0.000 2.270 125 H HA 0.003 4.559 4.556 0.000 0.000 0.299 125 H C 1.964 177.292 175.328 -0.000 0.000 1.077 125 H CA 1.150 57.197 56.048 -0.000 0.000 1.294 125 H CB 0.154 29.916 29.762 -0.000 0.000 1.371 125 H HN 0.156 nan 8.280 nan 0.000 0.491 126 K N 0.410 120.886 120.400 0.126 0.000 2.152 126 K HA -0.159 4.162 4.320 0.001 0.000 0.206 126 K C 2.134 178.761 176.600 0.044 0.000 1.048 126 K CA 0.907 57.234 56.287 0.068 0.000 0.933 126 K CB -0.186 32.341 32.500 0.044 0.000 0.721 126 K HN 0.127 nan 8.250 nan 0.000 0.447 127 L N 1.468 122.714 121.223 0.037 0.000 2.093 127 L HA -0.187 4.153 4.340 0.001 0.000 0.208 127 L C 2.289 179.177 176.870 0.030 0.000 1.085 127 L CA 1.591 56.445 54.840 0.025 0.000 0.755 127 L CB -0.221 41.846 42.059 0.013 0.000 0.904 127 L HN 0.042 nan 8.230 nan 0.000 0.435 128 Q N -0.239 119.589 119.800 0.048 0.000 2.061 128 Q HA -0.214 4.126 4.340 0.001 0.000 0.204 128 Q C 1.887 177.906 176.000 0.031 0.000 0.984 128 Q CA 2.143 57.974 55.803 0.046 0.000 0.846 128 Q CB -0.304 28.478 28.738 0.072 0.000 0.902 128 Q HN 0.533 nan 8.270 nan 0.000 0.421 129 D N -0.641 119.778 120.400 0.032 0.000 2.097 129 D HA -0.086 4.555 4.640 0.001 0.000 0.197 129 D C 1.654 177.962 176.300 0.014 0.000 0.984 129 D CA 1.348 55.359 54.000 0.019 0.000 0.826 129 D CB -0.437 40.374 40.800 0.018 0.000 0.973 129 D HN 0.287 nan 8.370 nan 0.000 0.460 130 A N 0.735 123.564 122.820 0.016 0.000 1.865 130 A HA -0.205 4.116 4.320 0.001 0.000 0.217 130 A C 2.344 179.934 177.584 0.010 0.000 1.191 130 A CA 2.333 54.377 52.037 0.011 0.000 0.623 130 A CB -0.925 18.082 19.000 0.012 0.000 0.826 130 A HN 0.239 nan 8.150 nan 0.000 0.444 131 S N -0.570 115.137 115.700 0.012 0.000 2.383 131 S HA -0.055 4.415 4.470 0.001 0.000 0.229 131 S C 2.103 176.708 174.600 0.008 0.000 1.030 131 S CA 1.653 59.859 58.200 0.009 0.000 1.002 131 S CB -0.455 62.752 63.200 0.011 0.000 0.829 131 S HN 0.823 nan 8.310 nan 0.000 0.467 132 A N 0.809 123.634 122.820 0.009 0.000 1.897 132 A HA 0.005 4.325 4.320 0.001 0.000 0.215 132 A C 1.979 179.566 177.584 0.004 0.000 1.181 132 A CA 1.807 53.848 52.037 0.006 0.000 0.620 132 A CB -0.884 18.120 19.000 0.007 0.000 0.821 132 A HN 0.633 nan 8.150 nan 0.000 0.443 133 E N -0.006 120.196 120.200 0.004 0.000 2.077 133 E HA -0.128 4.223 4.350 0.001 0.000 0.193 133 E C 1.751 178.352 176.600 0.002 0.000 0.989 133 E CA 1.574 57.975 56.400 0.002 0.000 0.800 133 E CB -0.414 29.288 29.700 0.003 0.000 0.746 133 E HN 0.203 nan 8.360 nan 0.000 0.452 134 V N 1.079 120.995 119.914 0.003 0.000 2.295 134 V HA -0.218 3.902 4.120 0.001 0.000 0.246 134 V C 2.416 178.510 176.094 0.001 0.000 1.049 134 V CA 2.097 64.398 62.300 0.002 0.000 1.024 134 V CB -0.484 31.341 31.823 0.002 0.000 0.648 134 V HN 0.334 nan 8.190 nan 0.000 0.447 135 E N 0.049 120.250 120.200 0.002 0.000 2.077 135 E HA -0.225 4.126 4.350 0.001 0.000 0.193 135 E C 2.446 179.046 176.600 -0.000 0.000 0.989 135 E CA 1.171 57.572 56.400 0.001 0.000 0.800 135 E CB -0.284 29.418 29.700 0.002 0.000 0.746 135 E HN 0.449 nan 8.360 nan 0.000 0.452 136 R N 0.746 121.246 120.500 -0.000 0.000 2.119 136 R HA -0.092 4.249 4.340 0.001 0.000 0.222 136 R C 2.099 178.397 176.300 -0.003 0.000 1.088 136 R CA 0.637 56.736 56.100 -0.001 0.000 0.984 136 R CB -0.558 29.741 30.300 -0.001 0.000 0.884 136 R HN 0.107 nan 8.270 nan 0.000 0.447 137 L N 1.465 122.686 121.223 -0.003 0.000 2.056 137 L HA 0.033 4.373 4.340 0.001 0.000 0.207 137 L C 2.711 179.578 176.870 -0.005 0.000 1.078 137 L CA 1.634 56.472 54.840 -0.004 0.000 0.749 137 L CB -0.909 41.148 42.059 -0.003 0.000 0.901 137 L HN 0.128 nan 8.230 nan 0.000 0.433 138 R N -1.054 119.444 120.500 -0.004 0.000 2.105 138 R HA -0.186 4.155 4.340 0.001 0.000 0.239 138 R C 2.376 178.672 176.300 -0.006 0.000 1.135 138 R CA 1.506 57.603 56.100 -0.004 0.000 0.967 138 R CB -0.208 30.090 30.300 -0.003 0.000 0.861 138 R HN 0.219 nan 8.270 nan 0.000 0.442 139 R N 0.584 121.080 120.500 -0.005 0.000 2.100 139 R HA -0.095 4.245 4.340 0.001 0.000 0.220 139 R C 2.144 178.438 176.300 -0.009 0.000 1.091 139 R CA 1.314 57.411 56.100 -0.006 0.000 0.986 139 R CB 0.089 30.387 30.300 -0.003 0.000 0.888 139 R HN 0.283 nan 8.270 nan 0.000 0.444 140 E N -0.199 119.996 120.200 -0.010 0.000 2.208 140 E HA -0.164 4.187 4.350 0.001 0.000 0.193 140 E C 0.796 177.385 176.600 -0.018 0.000 0.988 140 E CA 1.083 57.475 56.400 -0.014 0.000 0.828 140 E CB 0.054 29.747 29.700 -0.011 0.000 0.763 140 E HN 0.254 nan 8.360 nan 0.000 0.478 141 N N 0.624 119.315 118.700 -0.015 0.000 2.416 141 N HA -0.111 4.630 4.740 0.001 0.000 0.177 141 N C 1.569 177.067 175.510 -0.019 0.000 1.036 141 N CA 0.680 53.720 53.050 -0.016 0.000 0.901 141 N CB -0.084 38.396 38.487 -0.011 0.000 0.976 141 N HN 0.332 nan 8.380 nan 0.000 0.444 142 Q N 0.574 120.364 119.800 -0.017 0.000 2.137 142 Q HA 0.011 4.352 4.340 0.001 0.000 0.198 142 Q C 1.631 177.615 176.000 -0.027 0.000 0.960 142 Q CA 0.764 56.557 55.803 -0.018 0.000 0.847 142 Q CB 0.209 28.941 28.738 -0.011 0.000 0.915 142 Q HN 0.060 nan 8.270 nan 0.000 0.448 143 V N 1.359 121.255 119.914 -0.031 0.000 2.295 143 V HA -0.285 3.835 4.120 0.001 0.000 0.246 143 V C 2.432 178.479 176.094 -0.079 0.000 1.049 143 V CA 1.522 63.794 62.300 -0.046 0.000 1.024 143 V CB -0.479 31.321 31.823 -0.037 0.000 0.648 143 V HN 0.378 nan 8.190 nan 0.000 0.447 144 L N 0.341 121.523 121.223 -0.068 0.000 2.083 144 L HA -0.169 4.172 4.340 0.001 0.000 0.209 144 L C 2.577 179.404 176.870 -0.072 0.000 1.083 144 L CA 1.887 56.679 54.840 -0.080 0.000 0.752 144 L CB -0.674 41.354 42.059 -0.050 0.000 0.899 144 L HN 0.487 nan 8.230 nan 0.000 0.433 145 S N -1.137 114.535 115.700 -0.048 0.000 2.395 145 S HA -0.083 4.388 4.470 0.001 0.000 0.225 145 S C 1.932 176.509 174.600 -0.037 0.000 1.027 145 S CA 0.692 58.873 58.200 -0.032 0.000 0.965 145 S CB -0.510 62.678 63.200 -0.020 0.000 0.812 145 S HN 0.159 nan 8.310 nan 0.000 0.482 146 V N 2.327 122.212 119.914 -0.048 0.000 2.427 146 V HA -0.078 4.043 4.120 0.001 0.000 0.248 146 V C 2.721 178.763 176.094 -0.088 0.000 1.051 146 V CA 1.579 63.854 62.300 -0.043 0.000 1.048 146 V CB -0.671 31.135 31.823 -0.028 0.000 0.666 146 V HN 0.407 nan 8.190 nan 0.000 0.456 147 R N -0.516 119.857 120.500 -0.211 0.000 2.120 147 R HA -0.051 4.289 4.340 0.001 0.000 0.234 147 R C 2.188 178.310 176.300 -0.297 0.000 1.123 147 R CA 1.352 57.130 56.100 -0.537 0.000 0.975 147 R CB -0.281 29.594 30.300 -0.709 0.000 0.866 147 R HN 0.456 nan 8.270 nan 0.000 0.446 148 I N 0.125 120.651 120.570 -0.073 0.000 2.286 148 I HA -0.191 3.980 4.170 0.001 0.000 0.245 148 I C 2.496 178.674 176.117 0.102 0.000 1.104 148 I CA 0.870 62.249 61.300 0.131 0.000 1.397 148 I CB -0.285 37.768 38.000 0.088 0.000 1.072 148 I HN 0.163 nan 8.210 nan 0.000 0.417 149 A N -0.161 122.675 122.820 0.027 0.000 1.908 149 A HA -0.263 4.057 4.320 0.001 0.000 0.218 149 A C 1.820 179.434 177.584 0.050 0.000 1.181 149 A CA 1.929 53.972 52.037 0.011 0.000 0.627 149 A CB -0.483 18.521 19.000 0.006 0.000 0.818 149 A HN 0.322 nan 8.150 nan 0.000 0.445 150 D N -0.587 119.890 120.400 0.128 0.000 2.344 150 D HA 0.090 4.731 4.640 0.001 0.000 0.242 150 D C 0.834 177.340 176.300 0.342 0.000 1.159 150 D CA 0.082 54.218 54.000 0.227 0.000 0.859 150 D CB -0.360 40.629 40.800 0.314 0.000 0.925 150 D HN 0.416 nan 8.370 nan 0.000 0.510 151 K N -0.119 120.475 120.400 0.322 0.000 3.546 151 K HA -0.349 3.971 4.320 0.001 0.000 0.208 151 K C 1.658 178.425 176.600 0.278 0.000 0.920 151 K CA 1.680 58.152 56.287 0.309 0.000 0.580 151 K CB -0.408 32.062 32.500 -0.050 0.000 1.903 151 K HN 0.272 nan 8.250 nan 0.000 0.531 152 K N 0.599 121.110 120.400 0.185 0.000 2.360 152 K HA -0.201 4.120 4.320 0.001 0.000 0.201 152 K C 1.292 177.856 176.600 -0.061 0.000 1.046 152 K CA 1.743 58.053 56.287 0.039 0.000 0.940 152 K CB -0.147 32.323 32.500 -0.050 0.000 0.748 152 K HN 0.370 nan 8.250 nan 0.000 0.465 153 Y N -0.393 119.982 120.300 0.126 0.000 2.457 153 Y HA -0.009 4.542 4.550 0.001 0.000 0.292 153 Y C 0.465 176.362 175.900 -0.005 0.000 1.125 153 Y CA 0.305 58.436 58.100 0.051 0.000 1.254 153 Y CB 0.001 38.481 38.460 0.034 0.000 1.012 153 Y HN -0.040 nan 8.280 nan 0.000 0.555 154 Y N 1.130 121.502 120.300 0.121 0.000 2.403 154 Y HA 0.331 4.881 4.550 0.001 0.000 0.323 154 Y C -1.880 174.038 175.900 0.031 0.000 1.226 154 Y CA -3.010 55.131 58.100 0.068 0.000 1.235 154 Y CB 0.372 38.869 38.460 0.061 0.000 1.248 154 Y HN -0.180 nan 8.280 nan 0.000 0.489 155 P HA 0.113 nan 4.420 nan 0.000 0.278 155 P C -0.913 176.445 177.300 0.097 0.000 1.238 155 P CA -0.584 62.574 63.100 0.096 0.000 0.794 155 P CB 1.223 32.963 31.700 0.066 0.000 0.955 156 S N 0.570 116.305 115.700 0.059 0.000 2.572 156 S HA 0.098 4.568 4.470 0.001 0.000 0.279 156 S C 1.090 175.713 174.600 0.039 0.000 1.341 156 S CA -0.101 58.126 58.200 0.044 0.000 1.043 156 S CB -0.006 63.210 63.200 0.027 0.000 0.887 156 S HN 0.536 nan 8.310 nan 0.000 0.516 157 S N 0.751 116.469 115.700 0.030 0.000 2.634 157 S HA 0.082 4.553 4.470 0.001 0.000 0.221 157 S C 0.526 175.136 174.600 0.017 0.000 0.952 157 S CA -0.673 57.542 58.200 0.025 0.000 0.930 157 S CB -0.308 62.904 63.200 0.020 0.000 0.780 157 S HN 0.719 nan 8.310 nan 0.000 0.498 158 Q N 0.000 119.809 119.800 0.014 0.000 2.315 158 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 158 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 158 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481