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_F DATA FIRST_RESID 50 DATA SEQUENCE SEACRDGLRA VMECRNVTHL LQQELTEAQK GFQDVEAQAA TCNHTVMALM DATA SEQUENCE ASLDAEKAQG QKKVEELEGE ITTLNHKLQD ASAEVERLRR ENQVLSVRIA DATA SEQUENCE DK 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 1.400 121.600 120.200 0.001 0.000 2.047 51 E HA 0.146 4.497 4.350 0.001 0.000 0.191 51 E C 1.782 178.382 176.600 0.001 0.000 0.987 51 E CA 2.295 58.696 56.400 0.001 0.000 0.799 51 E CB -0.589 29.112 29.700 0.001 0.000 0.752 51 E HN 0.570 nan 8.360 nan 0.000 0.449 52 A N -0.039 122.781 122.820 0.001 0.000 2.070 52 A HA -0.166 4.154 4.320 0.001 0.000 0.220 52 A C 2.544 180.128 177.584 0.001 0.000 1.159 52 A CA 1.376 53.413 52.037 0.001 0.000 0.656 52 A CB -1.166 17.834 19.000 0.001 0.000 0.800 52 A HN 0.541 nan 8.150 nan 0.000 0.453 53 C N -0.211 119.090 119.300 0.001 0.000 2.466 53 C HA -0.015 4.445 4.460 0.001 0.000 0.278 53 C C 2.859 177.850 174.990 0.001 0.000 1.288 53 C CA 1.181 60.199 59.018 0.001 0.000 1.722 53 C CB -1.141 26.599 27.740 0.001 0.000 2.017 53 C HN 0.731 nan 8.230 nan 0.000 0.488 54 R N 0.471 120.972 120.500 0.001 0.000 2.091 54 R HA -0.147 4.193 4.340 0.001 0.000 0.238 54 R C 1.636 177.937 176.300 0.001 0.000 1.136 54 R CA 2.471 58.571 56.100 0.001 0.000 0.959 54 R CB -0.721 29.579 30.300 0.001 0.000 0.856 54 R HN 0.519 nan 8.270 nan 0.000 0.437 55 D N -0.366 120.035 120.400 0.001 0.000 2.194 55 D HA -0.042 4.598 4.640 0.001 0.000 0.204 55 D C 1.799 178.100 176.300 0.002 0.000 0.964 55 D CA 1.405 55.407 54.000 0.002 0.000 0.846 55 D CB -0.217 40.584 40.800 0.002 0.000 0.962 55 D HN 0.541 nan 8.370 nan 0.000 0.490 56 G N 1.358 110.159 108.800 0.002 0.000 2.404 56 G HA2 -0.198 3.762 3.960 0.001 0.000 0.215 56 G HA3 -0.198 3.762 3.960 0.001 0.000 0.215 56 G C 1.552 176.454 174.900 0.003 0.000 1.174 56 G CA 0.110 45.211 45.100 0.002 0.000 0.780 56 G HN 0.158 nan 8.290 nan 0.000 0.537 57 L N 1.097 122.321 121.223 0.002 0.000 2.042 57 L HA 0.012 4.352 4.340 0.001 0.000 0.210 57 L C 2.710 179.581 176.870 0.002 0.000 1.076 57 L CA 1.689 56.531 54.840 0.002 0.000 0.749 57 L CB -0.869 41.190 42.059 0.001 0.000 0.893 57 L HN 0.260 nan 8.230 nan 0.000 0.432 58 R N -0.480 120.021 120.500 0.002 0.000 2.081 58 R HA -0.159 4.182 4.340 0.001 0.000 0.235 58 R C 2.055 178.357 176.300 0.004 0.000 1.131 58 R CA 1.543 57.645 56.100 0.003 0.000 0.960 58 R CB -0.155 30.147 30.300 0.002 0.000 0.856 58 R HN 0.378 nan 8.270 nan 0.000 0.436 59 A N 0.514 123.337 122.820 0.004 0.000 1.877 59 A HA -0.106 4.215 4.320 0.001 0.000 0.216 59 A C 2.364 179.952 177.584 0.006 0.000 1.186 59 A CA 1.650 53.690 52.037 0.005 0.000 0.620 59 A CB -0.701 18.302 19.000 0.005 0.000 0.822 59 A HN 0.224 nan 8.150 nan 0.000 0.443 60 V N -0.101 119.817 119.914 0.005 0.000 2.343 60 V HA -0.282 3.838 4.120 0.001 0.000 0.247 60 V C 2.673 178.771 176.094 0.007 0.000 1.051 60 V CA 2.030 64.334 62.300 0.006 0.000 1.036 60 V CB -0.633 31.192 31.823 0.005 0.000 0.654 60 V HN 0.494 nan 8.190 nan 0.000 0.451 61 M N -0.852 118.751 119.600 0.005 0.000 2.149 61 M HA -0.130 4.350 4.480 0.001 0.000 0.261 61 M C 2.181 178.486 176.300 0.008 0.000 1.064 61 M CA 1.512 56.815 55.300 0.004 0.000 1.102 61 M CB -1.205 31.396 32.600 0.002 0.000 1.369 61 M HN 0.333 nan 8.290 nan 0.000 0.408 62 E N -0.316 119.890 120.200 0.009 0.000 2.047 62 E HA -0.126 4.225 4.350 0.001 0.000 0.191 62 E C 2.314 178.925 176.600 0.018 0.000 0.987 62 E CA 1.123 57.531 56.400 0.013 0.000 0.799 62 E CB -0.624 29.083 29.700 0.011 0.000 0.752 62 E HN 0.489 nan 8.360 nan 0.000 0.449 63 C N 0.896 120.205 119.300 0.016 0.000 2.393 63 C HA -0.146 4.314 4.460 0.001 0.000 0.276 63 C C 2.664 177.669 174.990 0.026 0.000 1.215 63 C CA 0.588 59.617 59.018 0.019 0.000 1.743 63 C CB -0.944 26.805 27.740 0.015 0.000 2.044 63 C HN 0.452 nan 8.230 nan 0.000 0.464 64 R N 0.870 121.384 120.500 0.022 0.000 2.159 64 R HA -0.196 4.145 4.340 0.001 0.000 0.249 64 R C 1.923 178.251 176.300 0.047 0.000 1.136 64 R CA 2.105 58.221 56.100 0.027 0.000 0.951 64 R CB -0.608 29.700 30.300 0.013 0.000 0.876 64 R HN 0.651 nan 8.270 nan 0.000 0.440 65 N N -0.123 118.603 118.700 0.044 0.000 2.171 65 N HA -0.099 4.642 4.740 0.001 0.000 0.184 65 N C 1.923 177.495 175.510 0.104 0.000 1.021 65 N CA 0.895 53.987 53.050 0.071 0.000 0.854 65 N CB -0.320 38.193 38.487 0.043 0.000 0.994 65 N HN 0.035 nan 8.380 nan 0.000 0.426 66 V N 1.683 121.634 119.914 0.062 0.000 2.332 66 V HA -0.223 3.898 4.120 0.001 0.000 0.248 66 V C 2.704 178.825 176.094 0.044 0.000 1.055 66 V CA 2.272 64.599 62.300 0.046 0.000 1.038 66 V CB -1.094 30.746 31.823 0.028 0.000 0.651 66 V HN 0.537 nan 8.190 nan 0.000 0.450 67 T N -2.072 112.513 114.554 0.052 0.000 2.915 67 T HA -0.272 4.078 4.350 0.001 0.000 0.269 67 T C 1.786 176.525 174.700 0.065 0.000 1.071 67 T CA 1.746 63.873 62.100 0.044 0.000 1.132 67 T CB -0.541 68.351 68.868 0.040 0.000 0.878 67 T HN 0.665 nan 8.240 nan 0.000 0.479 68 H N 0.996 120.069 119.070 0.005 0.000 2.321 68 H HA 0.065 4.621 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 1.695 57.745 56.048 0.005 0.000 1.319 68 H CB -0.679 29.085 29.762 0.004 0.000 1.379 68 H HN 0.327 nan 8.280 nan 0.000 0.501 69 L N -0.370 120.780 121.223 -0.120 0.000 2.083 69 L HA -0.071 4.270 4.340 0.001 0.000 0.209 69 L C 2.125 178.923 176.870 -0.119 0.000 1.083 69 L CA 1.242 55.989 54.840 -0.157 0.000 0.752 69 L CB -0.896 41.141 42.059 -0.037 0.000 0.899 69 L HN 0.372 nan 8.230 nan 0.000 0.433 70 L N -0.504 120.681 121.223 -0.064 0.000 2.012 70 L HA -0.243 4.097 4.340 0.001 0.000 0.210 70 L C 2.637 179.476 176.870 -0.051 0.000 1.073 70 L CA 1.984 56.800 54.840 -0.040 0.000 0.748 70 L CB -0.961 41.091 42.059 -0.012 0.000 0.891 70 L HN 0.454 nan 8.230 nan 0.000 0.431 71 Q N -0.987 118.774 119.800 -0.065 0.000 2.096 71 Q HA -0.244 4.096 4.340 0.001 0.000 0.204 71 Q C 2.267 178.216 176.000 -0.084 0.000 0.982 71 Q CA 1.946 57.714 55.803 -0.058 0.000 0.850 71 Q CB -0.076 28.638 28.738 -0.041 0.000 0.901 71 Q HN 0.589 nan 8.270 nan 0.000 0.422 72 Q N -0.529 119.174 119.800 -0.161 0.000 2.050 72 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 72 Q C 1.976 177.929 176.000 -0.079 0.000 0.980 72 Q CA 1.296 57.014 55.803 -0.141 0.000 0.840 72 Q CB -0.001 28.611 28.738 -0.210 0.000 0.898 72 Q HN 0.358 nan 8.270 nan 0.000 0.424 73 E N 0.675 120.833 120.200 -0.071 0.000 2.106 73 E HA -0.127 4.223 4.350 0.001 0.000 0.192 73 E C 2.082 178.668 176.600 -0.024 0.000 0.984 73 E CA 0.723 57.097 56.400 -0.043 0.000 0.806 73 E CB -0.110 29.568 29.700 -0.037 0.000 0.750 73 E HN 0.389 nan 8.360 nan 0.000 0.458 74 L N 0.769 121.981 121.223 -0.017 0.000 2.131 74 L HA -0.163 4.177 4.340 0.001 0.000 0.210 74 L C 2.401 179.280 176.870 0.015 0.000 1.092 74 L CA 1.276 56.120 54.840 0.006 0.000 0.759 74 L CB -0.526 41.538 42.059 0.009 0.000 0.903 74 L HN 0.124 nan 8.230 nan 0.000 0.435 75 T N -1.480 113.073 114.554 -0.001 0.000 2.770 75 T HA -0.144 4.207 4.350 0.001 0.000 0.263 75 T C 1.692 176.396 174.700 0.006 0.000 1.039 75 T CA 0.895 62.998 62.100 0.005 0.000 1.142 75 T CB -0.081 68.783 68.868 -0.007 0.000 0.868 75 T HN 0.154 nan 8.240 nan 0.000 0.435 76 E N 1.622 121.817 120.200 -0.008 0.000 2.048 76 E HA -0.155 4.195 4.350 0.001 0.000 0.202 76 E C 2.425 179.018 176.600 -0.012 0.000 1.021 76 E CA 1.641 58.032 56.400 -0.014 0.000 0.825 76 E CB -0.926 28.759 29.700 -0.026 0.000 0.756 76 E HN 0.461 nan 8.360 nan 0.000 0.454 77 A N 0.676 123.491 122.820 -0.008 0.000 1.903 77 A HA -0.352 3.969 4.320 0.001 0.000 0.219 77 A C 2.233 179.858 177.584 0.069 0.000 1.191 77 A CA 2.322 54.357 52.037 -0.005 0.000 0.638 77 A CB -0.806 18.213 19.000 0.033 0.000 0.823 77 A HN 0.397 nan 8.150 nan 0.000 0.451 78 Q N -0.280 119.581 119.800 0.101 0.000 2.030 78 Q HA -0.273 4.068 4.340 0.001 0.000 0.204 78 Q C 2.271 178.339 176.000 0.113 0.000 0.986 78 Q CA 2.277 58.162 55.803 0.137 0.000 0.843 78 Q CB -0.247 28.538 28.738 0.079 0.000 0.904 78 Q HN 0.727 nan 8.270 nan 0.000 0.420 79 K N -0.464 119.971 120.400 0.057 0.000 2.020 79 K HA -0.187 4.134 4.320 0.001 0.000 0.212 79 K C 1.977 178.597 176.600 0.033 0.000 1.050 79 K CA 1.723 58.033 56.287 0.038 0.000 0.929 79 K CB -0.694 31.814 32.500 0.014 0.000 0.714 79 K HN 0.336 nan 8.250 nan 0.000 0.443 80 G N 0.784 109.581 108.800 -0.005 0.000 2.529 80 G HA2 -0.285 3.676 3.960 0.001 0.000 0.219 80 G HA3 -0.285 3.676 3.960 0.001 0.000 0.219 80 G C 1.312 176.174 174.900 -0.065 0.000 1.177 80 G CA 1.103 46.160 45.100 -0.073 0.000 0.773 80 G HN 0.326 nan 8.290 nan 0.000 0.573 81 F N 1.012 120.961 119.950 -0.002 0.000 2.161 81 F HA -0.044 4.483 4.527 0.001 0.000 0.300 81 F C 3.083 178.884 175.800 0.001 0.000 1.089 81 F CA 1.578 59.578 58.000 -0.000 0.000 1.282 81 F CB -0.376 38.624 39.000 -0.000 0.000 1.010 81 F HN 0.202 nan 8.300 nan 0.000 0.485 82 Q N -0.310 119.603 119.800 0.189 0.000 2.224 82 Q HA -0.162 4.179 4.340 0.001 0.000 0.203 82 Q C 1.659 177.705 176.000 0.075 0.000 0.970 82 Q CA 1.325 57.194 55.803 0.110 0.000 0.865 82 Q CB -0.096 28.687 28.738 0.075 0.000 0.922 82 Q HN 0.380 nan 8.270 nan 0.000 0.445 83 D N -0.354 120.081 120.400 0.058 0.000 2.123 83 D HA -0.102 4.538 4.640 0.001 0.000 0.200 83 D C 1.907 178.231 176.300 0.040 0.000 0.976 83 D CA 0.838 54.858 54.000 0.033 0.000 0.831 83 D CB -0.053 40.751 40.800 0.008 0.000 0.974 83 D HN 0.065 nan 8.370 nan 0.000 0.469 84 V N 1.196 121.142 119.914 0.054 0.000 2.358 84 V HA -0.196 3.924 4.120 0.001 0.000 0.246 84 V C 2.500 178.649 176.094 0.092 0.000 1.047 84 V CA 1.533 63.870 62.300 0.063 0.000 1.035 84 V CB -0.373 31.488 31.823 0.064 0.000 0.658 84 V HN 0.162 nan 8.190 nan 0.000 0.452 85 E N 0.181 120.454 120.200 0.121 0.000 2.070 85 E HA -0.278 4.072 4.350 0.001 0.000 0.197 85 E C 2.209 178.849 176.600 0.068 0.000 1.004 85 E CA 1.709 58.165 56.400 0.093 0.000 0.805 85 E CB -0.245 29.505 29.700 0.082 0.000 0.744 85 E HN 0.582 nan 8.360 nan 0.000 0.451 86 A N 0.652 123.506 122.820 0.057 0.000 1.841 86 A HA -0.245 4.075 4.320 0.001 0.000 0.214 86 A C 2.082 179.692 177.584 0.044 0.000 1.195 86 A CA 1.732 53.795 52.037 0.043 0.000 0.611 86 A CB -0.712 18.306 19.000 0.030 0.000 0.835 86 A HN 0.336 nan 8.150 nan 0.000 0.443 87 Q N -0.487 119.336 119.800 0.039 0.000 2.152 87 Q HA -0.187 4.154 4.340 0.001 0.000 0.206 87 Q C 2.304 178.331 176.000 0.045 0.000 0.985 87 Q CA 1.564 57.388 55.803 0.035 0.000 0.863 87 Q CB -0.446 28.307 28.738 0.025 0.000 0.904 87 Q HN 0.702 nan 8.270 nan 0.000 0.422 88 A N 0.898 123.750 122.820 0.053 0.000 1.897 88 A HA -0.031 4.290 4.320 0.001 0.000 0.215 88 A C 2.299 179.927 177.584 0.073 0.000 1.181 88 A CA 1.349 53.419 52.037 0.055 0.000 0.620 88 A CB -0.702 18.332 19.000 0.056 0.000 0.821 88 A HN 0.390 nan 8.150 nan 0.000 0.443 89 A N -0.967 121.911 122.820 0.096 0.000 1.902 89 A HA -0.075 4.245 4.320 0.001 0.000 0.217 89 A C 2.297 180.041 177.584 0.266 0.000 1.181 89 A CA 2.287 54.430 52.037 0.176 0.000 0.623 89 A CB -1.287 17.805 19.000 0.154 0.000 0.818 89 A HN 0.408 nan 8.150 nan 0.000 0.443 90 T N -0.892 113.743 114.554 0.135 0.000 2.607 90 T HA -0.247 4.103 4.350 0.001 0.000 0.267 90 T C 1.998 176.765 174.700 0.112 0.000 1.049 90 T CA 1.690 63.852 62.100 0.102 0.000 1.162 90 T CB -0.883 68.014 68.868 0.047 0.000 0.863 90 T HN 0.640 nan 8.240 nan 0.000 0.424 91 C N 2.119 121.465 119.300 0.076 0.000 2.413 91 C HA -0.106 4.354 4.460 0.001 0.000 0.276 91 C C 2.705 177.722 174.990 0.045 0.000 1.248 91 C CA 0.987 60.036 59.018 0.051 0.000 1.742 91 C CB -1.538 26.222 27.740 0.034 0.000 2.017 91 C HN 0.501 nan 8.230 nan 0.000 0.481 92 N N -0.354 118.371 118.700 0.043 0.000 2.223 92 N HA -0.103 4.638 4.740 0.001 0.000 0.185 92 N C 1.375 176.831 175.510 -0.091 0.000 1.016 92 N CA 1.526 54.556 53.050 -0.033 0.000 0.863 92 N CB -0.486 37.958 38.487 -0.071 0.000 0.983 92 N HN 0.722 nan 8.380 nan 0.000 0.429 93 H N -1.101 117.973 119.070 0.005 0.000 2.482 93 H HA 0.132 4.689 4.556 0.001 0.000 0.286 93 H C 1.805 177.135 175.328 0.004 0.000 1.017 93 H CA 1.208 57.259 56.048 0.004 0.000 1.322 93 H CB 0.096 29.861 29.762 0.004 0.000 1.426 93 H HN 0.117 nan 8.280 nan 0.000 0.546 94 T N -0.177 114.445 114.554 0.112 0.000 2.674 94 T HA -0.146 4.204 4.350 0.001 0.000 0.265 94 T C 2.278 176.997 174.700 0.032 0.000 1.039 94 T CA 1.377 63.513 62.100 0.060 0.000 1.150 94 T CB -0.473 68.422 68.868 0.045 0.000 0.864 94 T HN 0.084 nan 8.240 nan 0.000 0.427 95 V N 1.663 121.586 119.914 0.016 0.000 2.332 95 V HA -0.239 3.881 4.120 0.001 0.000 0.248 95 V C 2.520 178.610 176.094 -0.007 0.000 1.055 95 V CA 1.680 63.980 62.300 -0.000 0.000 1.038 95 V CB -0.641 31.176 31.823 -0.011 0.000 0.651 95 V HN 0.489 nan 8.190 nan 0.000 0.450 96 M N -0.518 119.072 119.600 -0.017 0.000 2.065 96 M HA -0.224 4.257 4.480 0.001 0.000 0.259 96 M C 2.453 178.758 176.300 0.008 0.000 1.069 96 M CA 2.354 57.644 55.300 -0.017 0.000 1.110 96 M CB -0.679 31.901 32.600 -0.034 0.000 1.328 96 M HN 0.427 nan 8.290 nan 0.000 0.405 97 A N 0.394 123.230 122.820 0.026 0.000 1.917 97 A HA -0.189 4.132 4.320 0.001 0.000 0.219 97 A C 2.078 179.672 177.584 0.017 0.000 1.182 97 A CA 1.689 53.743 52.037 0.028 0.000 0.633 97 A CB -0.998 18.024 19.000 0.037 0.000 0.819 97 A HN 0.489 nan 8.150 nan 0.000 0.448 98 L N -1.744 119.487 121.223 0.013 0.000 2.095 98 L HA -0.104 4.237 4.340 0.001 0.000 0.204 98 L C 2.862 179.735 176.870 0.005 0.000 1.080 98 L CA 1.187 56.032 54.840 0.009 0.000 0.759 98 L CB -0.411 41.653 42.059 0.008 0.000 0.914 98 L HN 0.394 nan 8.230 nan 0.000 0.439 99 M N -0.491 119.110 119.600 0.002 0.000 2.144 99 M HA -0.246 4.234 4.480 0.001 0.000 0.260 99 M C 2.444 178.745 176.300 0.001 0.000 1.067 99 M CA 1.962 57.262 55.300 -0.000 0.000 1.095 99 M CB -0.412 32.185 32.600 -0.005 0.000 1.365 99 M HN 0.355 nan 8.290 nan 0.000 0.406 100 A N -0.598 122.224 122.820 0.003 0.000 1.877 100 A HA -0.145 4.176 4.320 0.001 0.000 0.216 100 A C 2.233 179.820 177.584 0.005 0.000 1.186 100 A CA 2.157 54.197 52.037 0.005 0.000 0.620 100 A CB -0.770 18.235 19.000 0.008 0.000 0.822 100 A HN 0.461 nan 8.150 nan 0.000 0.443 101 S N -0.444 115.260 115.700 0.006 0.000 2.368 101 S HA -0.122 4.349 4.470 0.001 0.000 0.224 101 S C 1.848 176.450 174.600 0.004 0.000 1.029 101 S CA 1.329 59.532 58.200 0.005 0.000 0.988 101 S CB -0.468 62.736 63.200 0.006 0.000 0.838 101 S HN 0.417 nan 8.310 nan 0.000 0.462 102 L N 2.518 123.742 121.223 0.003 0.000 2.013 102 L HA -0.185 4.155 4.340 0.001 0.000 0.212 102 L C 1.547 178.417 176.870 0.001 0.000 1.073 102 L CA 1.933 56.774 54.840 0.002 0.000 0.753 102 L CB -0.845 41.214 42.059 0.001 0.000 0.890 102 L HN 0.150 nan 8.230 nan 0.000 0.432 103 D N -0.496 119.905 120.400 0.001 0.000 2.117 103 D HA -0.129 4.512 4.640 0.001 0.000 0.198 103 D C 2.199 178.500 176.300 0.001 0.000 0.982 103 D CA 1.444 55.445 54.000 0.001 0.000 0.828 103 D CB -0.342 40.459 40.800 0.001 0.000 0.967 103 D HN 0.469 nan 8.370 nan 0.000 0.464 104 A N 0.612 123.433 122.820 0.002 0.000 1.972 104 A HA -0.184 4.137 4.320 0.001 0.000 0.219 104 A C 2.123 179.708 177.584 0.002 0.000 1.169 104 A CA 1.526 53.565 52.037 0.002 0.000 0.635 104 A CB -0.341 18.661 19.000 0.003 0.000 0.810 104 A HN 0.064 nan 8.150 nan 0.000 0.446 105 E N 0.252 120.453 120.200 0.002 0.000 2.028 105 E HA -0.081 4.269 4.350 0.001 0.000 0.190 105 E C 1.961 178.561 176.600 0.001 0.000 0.984 105 E CA 1.475 57.875 56.400 0.001 0.000 0.800 105 E CB -0.206 29.495 29.700 0.001 0.000 0.758 105 E HN 0.587 nan 8.360 nan 0.000 0.448 106 K N 0.072 120.472 120.400 0.001 0.000 2.074 106 K HA -0.170 4.150 4.320 0.001 0.000 0.209 106 K C 2.103 178.703 176.600 0.000 0.000 1.048 106 K CA 1.322 57.609 56.287 0.000 0.000 0.926 106 K CB -0.283 32.218 32.500 0.000 0.000 0.713 106 K HN 0.156 nan 8.250 nan 0.000 0.444 107 A N 1.652 124.472 122.820 0.001 0.000 1.841 107 A HA -0.304 4.016 4.320 0.001 0.000 0.216 107 A C 2.224 179.808 177.584 0.000 0.000 1.199 107 A CA 1.949 53.986 52.037 0.001 0.000 0.621 107 A CB -0.880 18.120 19.000 0.001 0.000 0.835 107 A HN 0.468 nan 8.150 nan 0.000 0.445 108 Q N -0.440 119.360 119.800 0.001 0.000 2.112 108 Q HA -0.141 4.199 4.340 0.001 0.000 0.206 108 Q C 1.980 177.980 176.000 -0.000 0.000 0.987 108 Q CA 2.199 58.002 55.803 0.000 0.000 0.858 108 Q CB -0.684 28.054 28.738 0.001 0.000 0.905 108 Q HN 0.547 nan 8.270 nan 0.000 0.420 109 G N 0.751 109.551 108.800 -0.000 0.000 2.453 109 G HA2 -0.350 3.611 3.960 0.001 0.000 0.215 109 G HA3 -0.350 3.611 3.960 0.001 0.000 0.215 109 G C 1.265 176.164 174.900 -0.001 0.000 1.201 109 G CA 0.892 45.992 45.100 -0.001 0.000 0.784 109 G HN 0.523 nan 8.290 nan 0.000 0.545 110 Q N 0.144 119.943 119.800 -0.001 0.000 1.948 110 Q HA -0.175 4.165 4.340 0.001 0.000 0.205 110 Q C 2.527 178.526 176.000 -0.001 0.000 0.992 110 Q CA 1.961 57.763 55.803 -0.001 0.000 0.849 110 Q CB -0.334 28.404 28.738 -0.001 0.000 0.918 110 Q HN 0.447 nan 8.270 nan 0.000 0.421 111 K N 0.246 120.646 120.400 -0.001 0.000 2.059 111 K HA -0.289 4.032 4.320 0.001 0.000 0.212 111 K C 2.184 178.784 176.600 -0.001 0.000 1.050 111 K CA 2.007 58.294 56.287 -0.001 0.000 0.927 111 K CB -0.178 32.322 32.500 -0.000 0.000 0.714 111 K HN -0.033 nan 8.250 nan 0.000 0.447 112 K N 0.719 121.118 120.400 -0.002 0.000 2.020 112 K HA -0.133 4.188 4.320 0.001 0.000 0.212 112 K C 1.888 178.486 176.600 -0.004 0.000 1.050 112 K CA 1.780 58.065 56.287 -0.002 0.000 0.929 112 K CB -0.644 31.855 32.500 -0.002 0.000 0.714 112 K HN 0.061 nan 8.250 nan 0.000 0.443 113 V N 1.173 121.085 119.914 -0.004 0.000 2.252 113 V HA -0.279 3.842 4.120 0.001 0.000 0.249 113 V C 2.402 178.492 176.094 -0.006 0.000 1.056 113 V CA 2.384 64.681 62.300 -0.005 0.000 1.022 113 V CB -0.525 31.296 31.823 -0.004 0.000 0.641 113 V HN 0.523 nan 8.190 nan 0.000 0.445 114 E N -0.433 119.764 120.200 -0.004 0.000 2.097 114 E HA -0.307 4.043 4.350 0.001 0.000 0.196 114 E C 2.256 178.853 176.600 -0.005 0.000 1.000 114 E CA 1.770 58.167 56.400 -0.004 0.000 0.804 114 E CB -0.095 29.604 29.700 -0.002 0.000 0.740 114 E HN 0.677 nan 8.360 nan 0.000 0.454 115 E N -0.175 120.023 120.200 -0.004 0.000 2.110 115 E HA -0.176 4.174 4.350 0.001 0.000 0.193 115 E C 2.085 178.681 176.600 -0.008 0.000 0.988 115 E CA 0.910 57.307 56.400 -0.004 0.000 0.804 115 E CB 0.092 29.790 29.700 -0.003 0.000 0.745 115 E HN 0.304 nan 8.360 nan 0.000 0.458 116 L N 0.037 121.255 121.223 -0.009 0.000 2.162 116 L HA -0.068 4.272 4.340 0.001 0.000 0.205 116 L C 2.098 178.957 176.870 -0.019 0.000 1.086 116 L CA 0.768 55.601 54.840 -0.012 0.000 0.778 116 L CB -0.210 41.842 42.059 -0.011 0.000 0.928 116 L HN 0.082 nan 8.230 nan 0.000 0.446 117 E N 0.436 120.625 120.200 -0.018 0.000 2.153 117 E HA -0.148 4.202 4.350 0.001 0.000 0.194 117 E C 2.198 178.778 176.600 -0.033 0.000 0.988 117 E CA 0.961 57.346 56.400 -0.025 0.000 0.811 117 E CB -0.242 29.447 29.700 -0.020 0.000 0.746 117 E HN 0.512 nan 8.360 nan 0.000 0.466 118 G N 1.321 110.108 108.800 -0.022 0.000 2.446 118 G HA2 -0.316 3.644 3.960 0.001 0.000 0.217 118 G HA3 -0.316 3.644 3.960 0.001 0.000 0.217 118 G C 1.360 176.242 174.900 -0.030 0.000 1.168 118 G CA 0.780 45.868 45.100 -0.020 0.000 0.771 118 G HN 0.205 nan 8.290 nan 0.000 0.551 119 E N -0.043 120.141 120.200 -0.026 0.000 2.047 119 E HA -0.049 4.302 4.350 0.001 0.000 0.191 119 E C 2.615 179.185 176.600 -0.049 0.000 0.987 119 E CA 0.563 56.946 56.400 -0.028 0.000 0.799 119 E CB -0.167 29.522 29.700 -0.019 0.000 0.752 119 E HN 0.454 nan 8.360 nan 0.000 0.449 120 I N 1.522 122.061 120.570 -0.051 0.000 2.194 120 I HA -0.307 3.864 4.170 0.001 0.000 0.246 120 I C 2.885 178.934 176.117 -0.114 0.000 1.093 120 I CA 1.782 63.043 61.300 -0.065 0.000 1.355 120 I CB -0.649 37.320 38.000 -0.051 0.000 1.046 120 I HN 0.285 nan 8.210 nan 0.000 0.413 121 T N -2.783 111.682 114.554 -0.149 0.000 2.777 121 T HA -0.156 4.194 4.350 0.001 0.000 0.266 121 T C 1.845 176.255 174.700 -0.483 0.000 1.040 121 T CA 1.783 63.702 62.100 -0.302 0.000 1.141 121 T CB -0.888 67.825 68.868 -0.258 0.000 0.868 121 T HN 0.206 nan 8.240 nan 0.000 0.444 122 T N 2.330 116.741 114.554 -0.238 0.000 2.665 122 T HA -0.040 4.310 4.350 0.001 0.000 0.268 122 T C 1.777 176.435 174.700 -0.071 0.000 1.035 122 T CA 1.333 63.375 62.100 -0.097 0.000 1.151 122 T CB -0.536 68.326 68.868 -0.010 0.000 0.862 122 T HN 0.125 nan 8.240 nan 0.000 0.438 123 L N 1.779 122.957 121.223 -0.075 0.000 2.046 123 L HA -0.015 4.326 4.340 0.001 0.000 0.208 123 L C 2.310 179.153 176.870 -0.045 0.000 1.077 123 L CA 1.435 56.251 54.840 -0.041 0.000 0.747 123 L CB -1.086 40.952 42.059 -0.036 0.000 0.896 123 L HN 0.245 nan 8.230 nan 0.000 0.432 124 N N -0.883 117.755 118.700 -0.103 0.000 2.104 124 N HA -0.196 4.545 4.740 0.001 0.000 0.190 124 N C 1.817 177.328 175.510 0.003 0.000 1.024 124 N CA 1.420 54.424 53.050 -0.077 0.000 0.853 124 N CB -0.280 38.133 38.487 -0.124 0.000 1.008 124 N HN 0.580 nan 8.380 nan 0.000 0.424 125 H N 0.967 120.037 119.070 0.000 0.000 2.293 125 H HA -0.001 4.556 4.556 0.000 0.000 0.300 125 H C 1.997 177.325 175.328 0.000 0.000 1.082 125 H CA 1.102 57.150 56.048 0.000 0.000 1.308 125 H CB 0.192 29.954 29.762 0.000 0.000 1.375 125 H HN 0.164 nan 8.280 nan 0.000 0.495 126 K N 0.454 120.931 120.400 0.129 0.000 2.103 126 K HA -0.166 4.155 4.320 0.001 0.000 0.207 126 K C 2.187 178.815 176.600 0.046 0.000 1.048 126 K CA 1.034 57.361 56.287 0.068 0.000 0.930 126 K CB -0.247 32.279 32.500 0.044 0.000 0.716 126 K HN 0.132 nan 8.250 nan 0.000 0.444 127 L N 1.524 122.770 121.223 0.039 0.000 2.131 127 L HA -0.196 4.145 4.340 0.001 0.000 0.210 127 L C 2.288 179.177 176.870 0.031 0.000 1.092 127 L CA 1.554 56.409 54.840 0.026 0.000 0.759 127 L CB -0.189 41.879 42.059 0.014 0.000 0.903 127 L HN 0.056 nan 8.230 nan 0.000 0.435 128 Q N -0.231 119.599 119.800 0.049 0.000 2.061 128 Q HA -0.207 4.134 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 2.109 57.939 55.803 0.046 0.000 0.846 128 Q CB -0.306 28.474 28.738 0.070 0.000 0.902 128 Q HN 0.530 nan 8.270 nan 0.000 0.421 129 D N -0.496 119.923 120.400 0.032 0.000 2.097 129 D HA -0.101 4.540 4.640 0.001 0.000 0.197 129 D C 1.653 177.962 176.300 0.015 0.000 0.984 129 D CA 1.392 55.404 54.000 0.019 0.000 0.826 129 D CB -0.468 40.343 40.800 0.018 0.000 0.973 129 D HN 0.284 nan 8.370 nan 0.000 0.460 130 A N 0.700 123.530 122.820 0.017 0.000 1.865 130 A HA -0.211 4.109 4.320 0.001 0.000 0.217 130 A C 2.347 179.937 177.584 0.011 0.000 1.191 130 A CA 2.409 54.453 52.037 0.013 0.000 0.623 130 A CB -1.015 17.993 19.000 0.013 0.000 0.826 130 A HN 0.239 nan 8.150 nan 0.000 0.444 131 S N -0.579 115.129 115.700 0.013 0.000 2.383 131 S HA -0.080 4.390 4.470 0.001 0.000 0.229 131 S C 2.103 176.708 174.600 0.009 0.000 1.030 131 S CA 1.702 59.908 58.200 0.010 0.000 1.002 131 S CB -0.477 62.731 63.200 0.012 0.000 0.829 131 S HN 0.836 nan 8.310 nan 0.000 0.467 132 A N 0.802 123.627 122.820 0.010 0.000 1.897 132 A HA -0.018 4.303 4.320 0.001 0.000 0.215 132 A C 1.983 179.570 177.584 0.005 0.000 1.181 132 A CA 1.854 53.895 52.037 0.007 0.000 0.620 132 A CB -0.888 18.116 19.000 0.007 0.000 0.821 132 A HN 0.639 nan 8.150 nan 0.000 0.443 133 E N -0.038 120.165 120.200 0.006 0.000 2.110 133 E HA -0.122 4.228 4.350 0.001 0.000 0.193 133 E C 1.741 178.343 176.600 0.004 0.000 0.988 133 E CA 1.547 57.949 56.400 0.004 0.000 0.804 133 E CB -0.381 29.322 29.700 0.005 0.000 0.745 133 E HN 0.214 nan 8.360 nan 0.000 0.458 134 V N 1.102 121.019 119.914 0.005 0.000 2.295 134 V HA -0.210 3.911 4.120 0.001 0.000 0.246 134 V C 2.402 178.498 176.094 0.003 0.000 1.049 134 V CA 2.045 64.347 62.300 0.004 0.000 1.024 134 V CB -0.501 31.324 31.823 0.004 0.000 0.648 134 V HN 0.327 nan 8.190 nan 0.000 0.447 135 E N -0.101 120.102 120.200 0.004 0.000 2.085 135 E HA -0.238 4.112 4.350 0.001 0.000 0.194 135 E C 2.428 179.030 176.600 0.003 0.000 0.994 135 E CA 1.109 57.511 56.400 0.003 0.000 0.801 135 E CB -0.267 29.435 29.700 0.004 0.000 0.743 135 E HN 0.362 nan 8.360 nan 0.000 0.453 136 R N 0.603 121.104 120.500 0.002 0.000 2.062 136 R HA -0.136 4.204 4.340 0.001 0.000 0.231 136 R C 2.340 178.641 176.300 0.002 0.000 1.136 136 R CA 0.903 57.004 56.100 0.002 0.000 0.948 136 R CB -0.570 29.731 30.300 0.002 0.000 0.845 136 R HN 0.123 nan 8.270 nan 0.000 0.430 137 L N 1.274 122.499 121.223 0.002 0.000 2.017 137 L HA -0.083 4.257 4.340 0.001 0.000 0.208 137 L C 2.666 179.536 176.870 0.002 0.000 1.073 137 L CA 1.685 56.526 54.840 0.002 0.000 0.745 137 L CB -0.941 41.120 42.059 0.002 0.000 0.894 137 L HN 0.163 nan 8.230 nan 0.000 0.432 138 R N -1.232 119.270 120.500 0.002 0.000 2.139 138 R HA -0.197 4.144 4.340 0.001 0.000 0.243 138 R C 2.376 178.677 176.300 0.001 0.000 1.145 138 R CA 1.504 57.605 56.100 0.002 0.000 0.976 138 R CB -0.178 30.124 30.300 0.002 0.000 0.866 138 R HN 0.258 nan 8.270 nan 0.000 0.449 139 R N 0.361 120.862 120.500 0.001 0.000 2.057 139 R HA -0.071 4.269 4.340 0.001 0.000 0.224 139 R C 2.096 178.396 176.300 0.001 0.000 1.136 139 R CA 1.214 57.315 56.100 0.001 0.000 0.968 139 R CB -0.050 30.251 30.300 0.001 0.000 0.863 139 R HN 0.144 nan 8.270 nan 0.000 0.433 140 E N 0.291 120.492 120.200 0.001 0.000 2.114 140 E HA -0.304 4.046 4.350 0.001 0.000 0.199 140 E C 1.450 178.050 176.600 0.001 0.000 1.008 140 E CA 1.734 58.135 56.400 0.001 0.000 0.810 140 E CB -0.045 29.656 29.700 0.001 0.000 0.739 140 E HN 0.248 nan 8.360 nan 0.000 0.456 141 N N 0.535 119.236 118.700 0.001 0.000 2.036 141 N HA -0.237 4.503 4.740 0.001 0.000 0.195 141 N C 1.714 177.225 175.510 0.001 0.000 1.037 141 N CA 1.520 54.570 53.050 0.001 0.000 0.855 141 N CB -0.482 38.005 38.487 0.001 0.000 1.033 141 N HN 0.307 nan 8.380 nan 0.000 0.423 142 Q N 0.467 120.268 119.800 0.001 0.000 2.170 142 Q HA -0.076 4.264 4.340 0.001 0.000 0.203 142 Q C 1.844 177.844 176.000 0.001 0.000 0.976 142 Q CA 0.945 56.748 55.803 0.001 0.000 0.858 142 Q CB 0.027 28.766 28.738 0.001 0.000 0.907 142 Q HN 0.163 nan 8.270 nan 0.000 0.433 143 V N 1.161 121.076 119.914 0.001 0.000 2.261 143 V HA -0.290 3.831 4.120 0.001 0.000 0.246 143 V C 2.460 178.555 176.094 0.000 0.000 1.047 143 V CA 1.569 63.870 62.300 0.000 0.000 1.015 143 V CB -0.504 31.319 31.823 0.000 0.000 0.642 143 V HN 0.382 nan 8.190 nan 0.000 0.446 144 L N 0.447 121.670 121.223 0.000 0.000 2.042 144 L HA -0.203 4.138 4.340 0.001 0.000 0.210 144 L C 2.590 179.461 176.870 0.000 0.000 1.076 144 L CA 2.070 56.910 54.840 0.000 0.000 0.749 144 L CB -0.759 41.300 42.059 0.000 0.000 0.893 144 L HN 0.491 nan 8.230 nan 0.000 0.432 145 S N -1.224 114.477 115.700 0.000 0.000 2.428 145 S HA -0.081 4.390 4.470 0.001 0.000 0.230 145 S C 1.906 176.506 174.600 0.000 0.000 1.014 145 S CA 0.754 58.954 58.200 0.000 0.000 0.957 145 S CB -0.439 62.762 63.200 0.001 0.000 0.784 145 S HN 0.176 nan 8.310 nan 0.000 0.499 146 V N 2.175 122.090 119.914 0.000 0.000 2.379 146 V HA -0.036 4.085 4.120 0.001 0.000 0.245 146 V C 2.760 178.854 176.094 0.000 0.000 1.044 146 V CA 1.382 63.683 62.300 0.000 0.000 1.036 146 V CB -0.597 31.226 31.823 0.000 0.000 0.664 146 V HN 0.410 nan 8.190 nan 0.000 0.453 147 R N -0.446 120.054 120.500 0.000 0.000 2.152 147 R HA -0.092 4.249 4.340 0.001 0.000 0.232 147 R C 2.192 178.492 176.300 0.000 0.000 1.117 147 R CA 1.429 57.529 56.100 0.000 0.000 0.981 147 R CB -0.385 29.915 30.300 0.000 0.000 0.870 147 R HN 0.464 nan 8.270 nan 0.000 0.451 148 I N 0.248 120.818 120.570 0.000 0.000 2.252 148 I HA -0.238 3.933 4.170 0.001 0.000 0.245 148 I C 2.542 178.659 176.117 0.000 0.000 1.102 148 I CA 1.059 62.359 61.300 0.000 0.000 1.385 148 I CB -0.339 37.661 38.000 0.000 0.000 1.064 148 I HN 0.145 nan 8.210 nan 0.000 0.414 149 A N -0.133 122.687 122.820 0.000 0.000 1.908 149 A HA -0.277 4.043 4.320 0.001 0.000 0.218 149 A C 1.956 179.540 177.584 0.000 0.000 1.181 149 A CA 2.158 54.195 52.037 0.000 0.000 0.627 149 A CB -0.490 18.510 19.000 0.000 0.000 0.818 149 A HN 0.348 nan 8.150 nan 0.000 0.445 150 D N -0.787 119.614 120.400 0.000 0.000 2.340 150 D HA 0.140 4.781 4.640 0.001 0.000 0.220 150 D C 0.481 176.781 176.300 0.000 0.000 1.039 150 D CA 0.486 54.486 54.000 0.000 0.000 0.866 150 D CB 0.159 40.959 40.800 0.000 0.000 0.913 150 D HN 0.508 nan 8.370 nan 0.000 0.523 151 K N 0.000 120.400 120.400 0.000 0.000 2.780 151 K HA 0.000 4.320 4.320 0.001 0.000 0.191 151 K CA 0.000 56.287 56.287 0.000 0.000 0.838 151 K CB 0.000 32.500 32.500 0.000 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543