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 2vvw_1_A DATA FIRST_RESID 40 DATA SEQUENCE IKPDYLEYDD LLDRDEMFTI LEEYFMYRGL LGLRIKYGRL FNEIKKFDND DATA SEQUENCE AEEQFGTIEE LKQKLRLNSE EGADNFIDYI KVQKQDIVKL TVYDCISMIG DATA SEQUENCE LCACVVDVWR NEKLFSRWKY CLRAIKLFIN DHMLDKIKSI LQNRLVYVEM 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 40 I HA 0.000 nan 4.170 nan 0.000 0.288 40 I C 0.000 176.106 176.117 -0.019 0.000 1.063 40 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 40 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 41 K N 5.482 125.864 120.400 -0.029 0.000 2.126 41 K HA 0.533 4.850 4.320 -0.004 0.000 0.257 41 K C -2.234 174.254 176.600 -0.188 0.000 1.007 41 K CA -1.233 55.013 56.287 -0.069 0.000 0.928 41 K CB 0.358 32.849 32.500 -0.015 0.000 1.013 41 K HN 0.312 nan 8.250 nan 0.000 0.473 42 P HA 0.021 nan 4.420 nan 0.000 0.273 42 P C -0.983 175.881 177.300 -0.725 0.000 1.250 42 P CA -0.258 62.565 63.100 -0.462 0.000 0.793 42 P CB 0.502 31.892 31.700 -0.516 0.000 1.011 43 D N -0.999 119.106 120.400 -0.493 0.000 2.255 43 D HA 0.118 4.755 4.640 -0.004 0.000 0.249 43 D C 0.003 175.943 176.300 -0.600 0.000 1.078 43 D CA -0.190 53.559 54.000 -0.419 0.000 0.896 43 D CB 0.333 41.036 40.800 -0.162 0.000 1.194 43 D HN 0.221 nan 8.370 nan 0.000 0.429 44 Y N 2.296 122.475 120.300 -0.202 0.000 2.462 44 Y HA 0.127 4.675 4.550 -0.004 0.000 0.261 44 Y C 1.472 176.775 175.900 -0.995 0.000 1.146 44 Y CA -0.294 57.536 58.100 -0.450 0.000 1.283 44 Y CB -0.035 38.272 38.460 -0.256 0.000 1.090 44 Y HN 0.405 nan 8.280 nan 0.000 0.526 45 L N 0.889 121.678 121.223 -0.722 0.000 2.012 45 L HA -0.195 4.143 4.340 -0.004 0.000 0.210 45 L C 1.230 177.708 176.870 -0.653 0.000 1.073 45 L CA 2.137 56.404 54.840 -0.956 0.000 0.748 45 L CB -0.283 41.220 42.059 -0.927 0.000 0.891 45 L HN 0.191 nan 8.230 nan 0.000 0.431 46 E N -2.434 117.546 120.200 -0.367 0.000 2.558 46 E HA 0.032 4.380 4.350 -0.004 0.000 0.205 46 E C -0.724 175.814 176.600 -0.102 0.000 1.006 46 E CA -0.313 55.977 56.400 -0.184 0.000 0.961 46 E CB 0.187 29.813 29.700 -0.124 0.000 1.044 46 E HN 0.348 nan 8.360 nan 0.000 0.465 47 Y N 1.340 121.478 120.300 -0.269 0.000 2.359 47 Y HA 0.008 4.556 4.550 -0.003 0.000 0.330 47 Y C 0.784 176.626 175.900 -0.097 0.000 1.143 47 Y CA 0.282 58.294 58.100 -0.146 0.000 1.318 47 Y CB 0.736 39.157 38.460 -0.066 0.000 1.234 47 Y HN -0.080 nan 8.280 nan 0.000 0.522 48 D N 2.797 123.006 120.400 -0.320 0.000 2.379 48 D HA 0.051 4.689 4.640 -0.004 0.000 0.208 48 D C -0.487 175.683 176.300 -0.218 0.000 1.065 48 D CA 0.584 54.461 54.000 -0.206 0.000 0.848 48 D CB 0.358 41.050 40.800 -0.179 0.000 0.949 48 D HN 0.570 nan 8.370 nan 0.000 0.509 49 D N -0.023 120.125 120.400 -0.420 0.000 2.506 49 D HA 0.468 5.106 4.640 -0.004 0.000 0.254 49 D C -0.685 175.707 176.300 0.153 0.000 1.089 49 D CA -0.581 53.296 54.000 -0.205 0.000 1.050 49 D CB 1.929 42.517 40.800 -0.352 0.000 1.221 49 D HN -0.222 nan 8.370 nan 0.000 0.589 50 L N 1.135 122.457 121.223 0.165 0.000 2.628 50 L HA 0.352 4.689 4.340 -0.004 0.000 0.258 50 L C -1.769 175.186 176.870 0.142 0.000 1.027 50 L CA -0.094 54.863 54.840 0.195 0.000 0.910 50 L CB 0.381 42.497 42.059 0.096 0.000 1.157 50 L HN 0.314 nan 8.230 nan 0.000 0.452 51 L N 2.246 123.582 121.223 0.188 0.000 2.365 51 L HA 0.545 4.883 4.340 -0.004 0.000 0.267 51 L C 0.888 177.817 176.870 0.098 0.000 1.033 51 L CA -0.943 53.974 54.840 0.129 0.000 0.802 51 L CB 0.826 42.974 42.059 0.149 0.000 1.267 51 L HN 0.364 nan 8.230 nan 0.000 0.457 52 D N 0.501 120.944 120.400 0.073 0.000 2.133 52 D HA -0.186 4.452 4.640 -0.004 0.000 0.195 52 D C 1.951 178.288 176.300 0.063 0.000 0.997 52 D CA 1.625 55.659 54.000 0.056 0.000 0.840 52 D CB -0.021 40.806 40.800 0.045 0.000 0.947 52 D HN 0.464 nan 8.370 nan 0.000 0.452 53 R N 0.871 121.417 120.500 0.076 0.000 2.235 53 R HA 0.014 4.351 4.340 -0.004 0.000 0.213 53 R C -0.094 176.263 176.300 0.094 0.000 1.059 53 R CA 0.599 56.746 56.100 0.078 0.000 0.997 53 R CB -0.315 30.032 30.300 0.080 0.000 0.884 53 R HN -0.056 nan 8.270 nan 0.000 0.462 54 D N 2.582 123.046 120.400 0.108 0.000 2.325 54 D HA 0.059 4.696 4.640 -0.004 0.000 0.251 54 D C -0.467 175.849 176.300 0.026 0.000 1.196 54 D CA 0.151 54.212 54.000 0.102 0.000 0.866 54 D CB 0.859 41.719 40.800 0.099 0.000 1.101 54 D HN 0.191 nan 8.370 nan 0.000 0.476 55 E N 2.117 122.339 120.200 0.036 0.000 2.259 55 E HA 0.018 4.366 4.350 -0.004 0.000 0.281 55 E C 0.984 177.580 176.600 -0.007 0.000 1.037 55 E CA -0.402 56.023 56.400 0.042 0.000 0.854 55 E CB 1.600 31.359 29.700 0.098 0.000 1.051 55 E HN 0.331 nan 8.360 nan 0.000 0.409 56 M N 3.298 122.913 119.600 0.025 0.000 2.108 56 M HA -0.168 4.310 4.480 -0.004 0.000 0.261 56 M C 1.542 177.881 176.300 0.064 0.000 1.066 56 M CA 1.462 56.771 55.300 0.015 0.000 1.107 56 M CB -0.385 32.248 32.600 0.055 0.000 1.356 56 M HN 0.601 nan 8.290 nan 0.000 0.406 57 F N -0.155 119.810 119.950 0.025 0.000 2.186 57 F HA -0.163 4.362 4.527 -0.003 0.000 0.299 57 F C 2.050 177.898 175.800 0.081 0.000 1.090 57 F CA 1.963 60.005 58.000 0.070 0.000 1.307 57 F CB -0.715 38.333 39.000 0.079 0.000 1.019 57 F HN 0.137 nan 8.300 nan 0.000 0.489 58 T N 1.140 115.767 114.554 0.122 0.000 2.746 58 T HA -0.189 4.158 4.350 -0.004 0.000 0.267 58 T C 2.160 176.848 174.700 -0.022 0.000 1.039 58 T CA 1.852 64.002 62.100 0.083 0.000 1.142 58 T CB -0.475 68.498 68.868 0.174 0.000 0.866 58 T HN 0.248 nan 8.240 nan 0.000 0.444 59 I N 0.717 121.160 120.570 -0.212 0.000 2.163 59 I HA -0.161 4.007 4.170 -0.004 0.000 0.243 59 I C 2.251 178.289 176.117 -0.133 0.000 1.085 59 I CA 1.323 62.423 61.300 -0.334 0.000 1.347 59 I CB -0.376 37.336 38.000 -0.480 0.000 1.044 59 I HN 0.203 nan 8.210 nan 0.000 0.408 60 L N 0.042 121.155 121.223 -0.184 0.000 2.093 60 L HA -0.183 4.155 4.340 -0.004 0.000 0.208 60 L C 2.482 179.313 176.870 -0.065 0.000 1.085 60 L CA 1.263 55.990 54.840 -0.189 0.000 0.755 60 L CB -0.623 41.377 42.059 -0.098 0.000 0.904 60 L HN 0.253 nan 8.230 nan 0.000 0.435 61 E N 0.214 120.332 120.200 -0.137 0.000 2.038 61 E HA -0.255 4.092 4.350 -0.004 0.000 0.195 61 E C 2.103 178.776 176.600 0.122 0.000 1.000 61 E CA 1.497 57.928 56.400 0.050 0.000 0.803 61 E CB -0.061 29.650 29.700 0.019 0.000 0.750 61 E HN 0.520 nan 8.360 nan 0.000 0.448 62 E N -0.150 120.111 120.200 0.101 0.000 2.106 62 E HA -0.188 4.160 4.350 -0.004 0.000 0.192 62 E C 1.929 178.597 176.600 0.114 0.000 0.984 62 E CA 0.679 57.166 56.400 0.144 0.000 0.806 62 E CB -0.158 29.811 29.700 0.448 0.000 0.750 62 E HN 0.289 nan 8.360 nan 0.000 0.458 63 Y N 0.794 120.913 120.300 -0.302 0.000 2.097 63 Y HA -0.271 4.277 4.550 -0.004 0.000 0.282 63 Y C 1.878 177.428 175.900 -0.584 0.000 1.152 63 Y CA 1.617 59.126 58.100 -0.985 0.000 1.136 63 Y CB -0.403 37.300 38.460 -1.262 0.000 0.975 63 Y HN -0.075 nan 8.280 nan 0.000 0.498 64 F N -0.387 119.440 119.950 -0.205 0.000 2.234 64 F HA -0.225 4.300 4.527 -0.004 0.000 0.299 64 F C 2.679 178.311 175.800 -0.280 0.000 1.087 64 F CA 1.638 59.557 58.000 -0.134 0.000 1.340 64 F CB -0.904 38.219 39.000 0.205 0.000 1.031 64 F HN 0.165 nan 8.300 nan 0.000 0.500 65 M N -1.173 118.174 119.600 -0.421 0.000 2.067 65 M HA -0.277 4.201 4.480 -0.004 0.000 0.260 65 M C 2.074 177.952 176.300 -0.704 0.000 1.069 65 M CA 2.060 56.643 55.300 -1.195 0.000 1.117 65 M CB -0.463 31.436 32.600 -1.168 0.000 1.334 65 M HN 0.117 nan 8.290 nan 0.000 0.407 66 Y N -0.099 119.990 120.300 -0.352 0.000 2.220 66 Y HA -0.121 4.427 4.550 -0.003 0.000 0.291 66 Y C 2.703 178.508 175.900 -0.157 0.000 1.129 66 Y CA 1.864 59.848 58.100 -0.194 0.000 1.161 66 Y CB -0.681 37.761 38.460 -0.030 0.000 0.997 66 Y HN 0.300 nan 8.280 nan 0.000 0.522 67 R N -0.073 120.349 120.500 -0.130 0.000 2.075 67 R HA -0.089 4.249 4.340 -0.004 0.000 0.232 67 R C 2.464 178.750 176.300 -0.023 0.000 1.126 67 R CA 1.389 57.428 56.100 -0.101 0.000 0.963 67 R CB -0.774 29.282 30.300 -0.406 0.000 0.858 67 R HN 0.388 nan 8.270 nan 0.000 0.435 68 G N 0.308 109.086 108.800 -0.037 0.000 2.448 68 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.219 68 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.219 68 G C 1.288 176.253 174.900 0.109 0.000 1.127 68 G CA 0.577 45.728 45.100 0.085 0.000 0.766 68 G HN 0.259 nan 8.290 nan 0.000 0.552 69 L N -1.084 120.113 121.223 -0.044 0.000 2.388 69 L HA 0.342 4.680 4.340 -0.004 0.000 0.209 69 L C 2.459 179.328 176.870 -0.001 0.000 1.061 69 L CA 0.181 54.992 54.840 -0.048 0.000 0.834 69 L CB -0.041 41.867 42.059 -0.251 0.000 1.029 69 L HN 0.112 nan 8.230 nan 0.000 0.473 70 L N -0.867 120.381 121.223 0.041 0.000 2.470 70 L HA 0.359 4.696 4.340 -0.004 0.000 0.219 70 L C 1.204 178.124 176.870 0.083 0.000 1.071 70 L CA 0.494 55.377 54.840 0.072 0.000 0.850 70 L CB -0.212 41.922 42.059 0.125 0.000 1.040 70 L HN 0.375 nan 8.230 nan 0.000 0.475 71 G N 0.511 109.365 108.800 0.091 0.000 2.632 71 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.224 71 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.224 71 G C 0.044 174.955 174.900 0.018 0.000 1.341 71 G CA -0.172 44.964 45.100 0.059 0.000 0.880 71 G HN 0.072 nan 8.290 nan 0.000 0.566 72 L N 0.195 121.382 121.223 -0.060 0.000 2.616 72 L HA 0.169 4.507 4.340 -0.004 0.000 0.229 72 L C 2.285 179.021 176.870 -0.225 0.000 1.110 72 L CA 0.139 54.853 54.840 -0.209 0.000 0.884 72 L CB 0.192 42.162 42.059 -0.148 0.000 1.115 72 L HN 0.316 nan 8.230 nan 0.000 0.481 73 R N 1.198 121.627 120.500 -0.119 0.000 4.779 73 R HA 0.349 4.686 4.340 -0.004 0.000 0.217 73 R C -0.212 176.035 176.300 -0.089 0.000 1.934 73 R CA 0.173 56.216 56.100 -0.094 0.000 1.623 73 R CB -1.226 29.046 30.300 -0.047 0.000 1.364 73 R HN 0.062 nan 8.270 nan 0.000 0.799 74 I N -0.010 120.470 120.570 -0.150 0.000 2.752 74 I HA 0.345 4.513 4.170 -0.004 0.000 0.295 74 I C 0.228 176.269 176.117 -0.126 0.000 1.219 74 I CA -1.593 59.655 61.300 -0.087 0.000 1.030 74 I CB 1.678 39.683 38.000 0.009 0.000 1.259 74 I HN 0.249 nan 8.210 nan 0.000 0.423 75 K N 5.440 125.822 120.400 -0.031 0.000 2.402 75 K HA 0.258 4.576 4.320 -0.004 0.000 0.285 75 K C -1.085 175.612 176.600 0.162 0.000 1.054 75 K CA 0.250 56.543 56.287 0.010 0.000 1.001 75 K CB -0.161 32.340 32.500 0.000 0.000 0.946 75 K HN 0.365 nan 8.250 nan 0.000 0.473 76 Y N 0.905 121.200 120.300 -0.009 0.000 2.457 76 Y HA 0.613 5.161 4.550 -0.004 0.000 0.333 76 Y C 1.270 177.152 175.900 -0.031 0.000 1.119 76 Y CA -1.304 56.801 58.100 0.008 0.000 1.143 76 Y CB 1.792 40.335 38.460 0.139 0.000 1.230 76 Y HN 0.766 nan 8.280 nan 0.000 0.469 77 G N 1.412 110.240 108.800 0.047 0.000 2.588 77 G HA2 0.186 4.144 3.960 -0.004 0.000 0.278 77 G HA3 0.186 4.144 3.960 -0.004 0.000 0.278 77 G C 0.794 175.725 174.900 0.051 0.000 1.307 77 G CA -0.548 44.549 45.100 -0.004 0.000 1.016 77 G HN 0.683 nan 8.290 nan 0.000 0.503 78 R N -1.045 119.464 120.500 0.015 0.000 2.115 78 R HA -0.074 4.263 4.340 -0.004 0.000 0.230 78 R C 2.431 178.756 176.300 0.043 0.000 1.111 78 R CA 0.731 56.847 56.100 0.027 0.000 0.976 78 R CB -0.418 29.879 30.300 -0.004 0.000 0.870 78 R HN 0.385 nan 8.270 nan 0.000 0.445 79 L N 0.274 121.526 121.223 0.048 0.000 1.976 79 L HA -0.131 4.206 4.340 -0.004 0.000 0.209 79 L C 1.917 178.857 176.870 0.116 0.000 1.071 79 L CA 1.822 56.707 54.840 0.074 0.000 0.746 79 L CB -0.675 41.467 42.059 0.139 0.000 0.890 79 L HN -0.042 nan 8.230 nan 0.000 0.432 80 F N 0.588 120.476 119.950 -0.102 0.000 2.161 80 F HA -0.189 4.335 4.527 -0.004 0.000 0.300 80 F C 2.494 178.282 175.800 -0.019 0.000 1.089 80 F CA 1.094 59.000 58.000 -0.158 0.000 1.282 80 F CB -1.480 37.325 39.000 -0.325 0.000 1.010 80 F HN 0.295 nan 8.300 nan 0.000 0.485 81 N N 0.295 119.154 118.700 0.265 0.000 2.223 81 N HA -0.150 4.587 4.740 -0.004 0.000 0.185 81 N C 1.791 177.324 175.510 0.037 0.000 1.016 81 N CA 0.947 54.109 53.050 0.188 0.000 0.863 81 N CB -0.256 38.321 38.487 0.149 0.000 0.983 81 N HN 0.282 nan 8.380 nan 0.000 0.429 82 E N 0.747 120.924 120.200 -0.038 0.000 2.072 82 E HA -0.002 4.346 4.350 -0.004 0.000 0.190 82 E C 2.197 178.547 176.600 -0.417 0.000 0.982 82 E CA 0.336 56.659 56.400 -0.128 0.000 0.803 82 E CB -0.180 29.466 29.700 -0.090 0.000 0.755 82 E HN 0.428 nan 8.360 nan 0.000 0.453 83 I N 1.091 121.281 120.570 -0.633 0.000 2.286 83 I HA -0.256 3.912 4.170 -0.004 0.000 0.248 83 I C 2.552 178.164 176.117 -0.841 0.000 1.115 83 I CA 1.034 61.573 61.300 -1.269 0.000 1.392 83 I CB -0.203 36.983 38.000 -1.355 0.000 1.065 83 I HN 0.030 nan 8.210 nan 0.000 0.418 84 K N 1.665 121.884 120.400 -0.302 0.000 2.152 84 K HA -0.190 4.128 4.320 -0.004 0.000 0.206 84 K C 1.939 178.564 176.600 0.041 0.000 1.048 84 K CA 1.356 57.660 56.287 0.029 0.000 0.933 84 K CB 0.052 32.664 32.500 0.187 0.000 0.721 84 K HN 0.220 nan 8.250 nan 0.000 0.447 85 K N -0.257 120.143 120.400 -0.001 0.000 2.280 85 K HA -0.104 4.214 4.320 -0.004 0.000 0.202 85 K C 1.501 178.269 176.600 0.281 0.000 1.047 85 K CA 0.730 57.089 56.287 0.120 0.000 0.942 85 K CB -0.084 32.488 32.500 0.120 0.000 0.739 85 K HN 0.126 nan 8.250 nan 0.000 0.457 86 F N 2.049 122.030 119.950 0.052 0.000 2.408 86 F HA -0.140 4.385 4.527 -0.004 0.000 0.300 86 F C 1.471 177.334 175.800 0.105 0.000 1.090 86 F CA 0.689 58.733 58.000 0.073 0.000 1.427 86 F CB -0.781 38.249 39.000 0.050 0.000 1.070 86 F HN 0.043 nan 8.300 nan 0.000 0.549 87 D N 0.092 120.660 120.400 0.281 0.000 2.144 87 D HA -0.170 4.467 4.640 -0.004 0.000 0.199 87 D C 1.802 178.200 176.300 0.164 0.000 0.984 87 D CA 1.164 55.287 54.000 0.206 0.000 0.834 87 D CB -0.625 40.268 40.800 0.156 0.000 0.955 87 D HN 0.361 nan 8.370 nan 0.000 0.465 88 N N 0.516 119.305 118.700 0.149 0.000 2.084 88 N HA -0.144 4.594 4.740 -0.004 0.000 0.190 88 N C 1.159 176.727 175.510 0.097 0.000 1.030 88 N CA 1.304 54.419 53.050 0.108 0.000 0.849 88 N CB -0.065 38.480 38.487 0.096 0.000 1.012 88 N HN 0.146 nan 8.380 nan 0.000 0.423 89 D N 0.752 121.221 120.400 0.116 0.000 2.123 89 D HA -0.135 4.502 4.640 -0.004 0.000 0.196 89 D C 1.978 178.322 176.300 0.073 0.000 0.992 89 D CA 1.333 55.377 54.000 0.073 0.000 0.833 89 D CB -0.318 40.521 40.800 0.065 0.000 0.954 89 D HN 0.325 nan 8.370 nan 0.000 0.455 90 A N 0.647 123.566 122.820 0.166 0.000 1.883 90 A HA -0.265 4.053 4.320 -0.004 0.000 0.217 90 A C 2.129 179.845 177.584 0.219 0.000 1.186 90 A CA 1.871 54.076 52.037 0.280 0.000 0.624 90 A CB -0.696 18.486 19.000 0.303 0.000 0.822 90 A HN 0.285 nan 8.150 nan 0.000 0.444 91 E N -0.598 119.688 120.200 0.142 0.000 2.106 91 E HA -0.174 4.174 4.350 -0.004 0.000 0.192 91 E C 2.187 178.822 176.600 0.059 0.000 0.984 91 E CA 1.445 57.908 56.400 0.104 0.000 0.806 91 E CB -0.157 29.589 29.700 0.077 0.000 0.750 91 E HN 0.669 nan 8.360 nan 0.000 0.458 92 E N 0.913 121.128 120.200 0.025 0.000 2.072 92 E HA -0.253 4.095 4.350 -0.004 0.000 0.191 92 E C 1.690 178.245 176.600 -0.075 0.000 0.985 92 E CA 1.502 57.892 56.400 -0.017 0.000 0.801 92 E CB -0.662 29.024 29.700 -0.024 0.000 0.750 92 E HN 0.465 nan 8.360 nan 0.000 0.452 93 Q N -2.253 117.446 119.800 -0.169 0.000 2.163 93 Q HA 0.080 4.418 4.340 -0.004 0.000 0.198 93 Q C 1.370 177.106 176.000 -0.441 0.000 0.954 93 Q CA 1.274 56.826 55.803 -0.418 0.000 0.851 93 Q CB 0.087 28.371 28.738 -0.757 0.000 0.928 93 Q HN 0.552 nan 8.270 nan 0.000 0.459 94 F N -0.923 119.078 119.950 0.085 0.000 2.727 94 F HA 0.442 4.967 4.527 -0.004 0.000 0.302 94 F C 0.921 176.783 175.800 0.103 0.000 1.107 94 F CA 0.568 58.645 58.000 0.129 0.000 1.277 94 F CB 1.188 40.296 39.000 0.180 0.000 1.079 94 F HN 0.184 nan 8.300 nan 0.000 0.594 95 G N 0.381 109.302 108.800 0.201 0.000 2.498 95 G HA2 0.028 3.986 3.960 -0.004 0.000 0.651 95 G HA3 0.028 3.986 3.960 -0.004 0.000 0.651 95 G C -0.232 174.726 174.900 0.096 0.000 1.284 95 G CA -0.735 44.438 45.100 0.121 0.000 0.950 95 G HN 0.320 nan 8.290 nan 0.000 0.511 96 T N -1.653 112.932 114.554 0.053 0.000 2.868 96 T HA 0.491 4.839 4.350 -0.004 0.000 0.292 96 T C 1.677 176.379 174.700 0.004 0.000 1.028 96 T CA 0.385 62.503 62.100 0.029 0.000 1.059 96 T CB 1.478 70.355 68.868 0.015 0.000 0.991 96 T HN 1.484 nan 8.240 nan 0.000 0.531 97 I N 0.920 121.483 120.570 -0.013 0.000 2.394 97 I HA -0.017 4.151 4.170 -0.004 0.000 0.251 97 I C 2.079 178.155 176.117 -0.068 0.000 1.136 97 I CA 1.373 62.640 61.300 -0.056 0.000 1.425 97 I CB -0.751 37.209 38.000 -0.066 0.000 1.079 97 I HN 0.780 nan 8.210 nan 0.000 0.425 98 E N 0.243 120.418 120.200 -0.043 0.000 2.106 98 E HA -0.259 4.089 4.350 -0.004 0.000 0.192 98 E C 2.077 178.652 176.600 -0.041 0.000 0.984 98 E CA 1.421 57.797 56.400 -0.041 0.000 0.806 98 E CB -0.322 29.363 29.700 -0.025 0.000 0.750 98 E HN 0.673 nan 8.360 nan 0.000 0.458 99 E N 0.607 120.788 120.200 -0.031 0.000 2.051 99 E HA -0.185 4.163 4.350 -0.004 0.000 0.192 99 E C 1.871 178.434 176.600 -0.061 0.000 0.991 99 E CA 0.929 57.312 56.400 -0.028 0.000 0.799 99 E CB -0.100 29.598 29.700 -0.004 0.000 0.748 99 E HN 0.223 nan 8.360 nan 0.000 0.449 100 L N 0.846 122.012 121.223 -0.095 0.000 2.056 100 L HA -0.129 4.209 4.340 -0.004 0.000 0.207 100 L C 2.843 179.614 176.870 -0.165 0.000 1.078 100 L CA 1.414 56.146 54.840 -0.179 0.000 0.749 100 L CB -0.463 41.458 42.059 -0.229 0.000 0.901 100 L HN 0.130 nan 8.230 nan 0.000 0.433 101 K N 0.006 120.322 120.400 -0.139 0.000 2.044 101 K HA -0.316 4.001 4.320 -0.004 0.000 0.210 101 K C 2.242 178.796 176.600 -0.076 0.000 1.049 101 K CA 2.078 58.292 56.287 -0.121 0.000 0.927 101 K CB -0.028 32.407 32.500 -0.107 0.000 0.713 101 K HN 0.108 nan 8.250 nan 0.000 0.443 102 Q N 1.265 121.029 119.800 -0.060 0.000 1.990 102 Q HA -0.167 4.171 4.340 -0.004 0.000 0.200 102 Q C 1.948 177.927 176.000 -0.035 0.000 0.980 102 Q CA 2.099 57.879 55.803 -0.038 0.000 0.832 102 Q CB -0.215 28.506 28.738 -0.027 0.000 0.897 102 Q HN 0.268 nan 8.270 nan 0.000 0.427 103 K N -0.467 119.906 120.400 -0.045 0.000 2.074 103 K HA -0.125 4.193 4.320 -0.004 0.000 0.209 103 K C 1.478 178.057 176.600 -0.036 0.000 1.048 103 K CA 1.545 57.811 56.287 -0.035 0.000 0.926 103 K CB -0.131 32.343 32.500 -0.044 0.000 0.713 103 K HN 0.346 nan 8.250 nan 0.000 0.444 104 L N 0.536 121.719 121.223 -0.066 0.000 2.607 104 L HA 0.199 4.537 4.340 -0.004 0.000 0.228 104 L C -0.101 176.770 176.870 0.001 0.000 1.123 104 L CA -0.212 54.607 54.840 -0.034 0.000 0.890 104 L CB 0.001 42.017 42.059 -0.072 0.000 1.103 104 L HN 0.135 nan 8.230 nan 0.000 0.468 105 R N 0.240 120.735 120.500 -0.009 0.000 3.158 105 R HA -0.205 4.133 4.340 -0.004 0.000 0.244 105 R C 1.075 177.398 176.300 0.038 0.000 0.900 105 R CA 0.015 56.119 56.100 0.007 0.000 0.618 105 R CB -1.937 28.368 30.300 0.009 0.000 1.061 105 R HN 0.397 nan 8.270 nan 0.000 0.471 106 L N -0.287 120.958 121.223 0.038 0.000 2.079 106 L HA -0.208 4.130 4.340 -0.004 0.000 0.210 106 L C 1.662 178.701 176.870 0.281 0.000 1.081 106 L CA 1.468 56.393 54.840 0.141 0.000 0.752 106 L CB -0.222 41.797 42.059 -0.066 0.000 0.896 106 L HN 0.399 nan 8.230 nan 0.000 0.433 107 N N -0.412 118.371 118.700 0.139 0.000 2.322 107 N HA -0.001 4.737 4.740 -0.004 0.000 0.194 107 N C 0.655 176.184 175.510 0.032 0.000 1.126 107 N CA 0.197 53.315 53.050 0.114 0.000 0.845 107 N CB 0.084 38.610 38.487 0.064 0.000 0.976 107 N HN 0.299 nan 8.380 nan 0.000 0.475 108 S N -0.296 115.419 115.700 0.024 0.000 2.624 108 S HA 0.158 4.626 4.470 -0.004 0.000 0.263 108 S C 1.345 175.921 174.600 -0.040 0.000 1.287 108 S CA -0.495 57.700 58.200 -0.008 0.000 0.990 108 S CB 1.638 64.837 63.200 -0.002 0.000 0.950 108 S HN -0.003 nan 8.310 nan 0.000 0.561 109 E N 0.559 120.732 120.200 -0.045 0.000 2.171 109 E HA -0.169 4.179 4.350 -0.004 0.000 0.197 109 E C 1.223 177.775 176.600 -0.079 0.000 0.997 109 E CA 1.743 58.105 56.400 -0.064 0.000 0.810 109 E CB -0.251 29.422 29.700 -0.044 0.000 0.738 109 E HN 0.783 nan 8.360 nan 0.000 0.467 110 E N -1.523 118.645 120.200 -0.053 0.000 2.479 110 E HA 0.192 4.540 4.350 -0.004 0.000 0.193 110 E C 1.581 178.154 176.600 -0.046 0.000 1.049 110 E CA 0.504 56.875 56.400 -0.048 0.000 0.870 110 E CB 0.195 29.885 29.700 -0.017 0.000 0.944 110 E HN 0.333 nan 8.360 nan 0.000 0.492 111 G N 1.232 110.008 108.800 -0.040 0.000 2.440 111 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.218 111 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.218 111 G C 1.626 176.582 174.900 0.092 0.000 1.154 111 G CA 0.901 46.037 45.100 0.060 0.000 0.767 111 G HN 0.408 nan 8.290 nan 0.000 0.552 112 A N 0.963 123.654 122.820 -0.214 0.000 1.873 112 A HA -0.026 4.292 4.320 -0.004 0.000 0.215 112 A C 2.111 179.570 177.584 -0.208 0.000 1.186 112 A CA 2.003 53.753 52.037 -0.479 0.000 0.616 112 A CB -0.387 17.641 19.000 -1.621 0.000 0.823 112 A HN 0.269 nan 8.150 nan 0.000 0.442 113 D N 0.255 120.553 120.400 -0.171 0.000 2.144 113 D HA -0.127 4.511 4.640 -0.004 0.000 0.199 113 D C 1.543 177.880 176.300 0.061 0.000 0.984 113 D CA 1.165 55.162 54.000 -0.006 0.000 0.834 113 D CB -0.401 40.395 40.800 -0.006 0.000 0.955 113 D HN 0.353 nan 8.370 nan 0.000 0.465 114 N N 0.417 119.160 118.700 0.071 0.000 2.120 114 N HA -0.155 4.583 4.740 -0.004 0.000 0.188 114 N C 1.630 177.244 175.510 0.173 0.000 1.024 114 N CA 0.378 53.490 53.050 0.103 0.000 0.852 114 N CB -0.631 37.907 38.487 0.084 0.000 1.003 114 N HN 0.194 nan 8.380 nan 0.000 0.424 115 F N 1.866 121.859 119.950 0.071 0.000 2.102 115 F HA -0.094 4.431 4.527 -0.004 0.000 0.298 115 F C 1.996 177.881 175.800 0.141 0.000 1.105 115 F CA 1.025 59.084 58.000 0.098 0.000 1.239 115 F CB -0.226 38.871 39.000 0.161 0.000 0.991 115 F HN -0.109 nan 8.300 nan 0.000 0.474 116 I N 0.678 121.262 120.570 0.023 0.000 2.226 116 I HA -0.292 3.876 4.170 -0.004 0.000 0.245 116 I C 2.423 178.500 176.117 -0.066 0.000 1.100 116 I CA 1.798 63.054 61.300 -0.074 0.000 1.374 116 I CB -1.470 36.597 38.000 0.111 0.000 1.057 116 I HN 0.310 nan 8.210 nan 0.000 0.413 117 D N 0.250 120.657 120.400 0.012 0.000 2.123 117 D HA -0.297 4.341 4.640 -0.004 0.000 0.196 117 D C 2.261 178.565 176.300 0.008 0.000 0.992 117 D CA 1.393 55.405 54.000 0.020 0.000 0.833 117 D CB -0.124 40.706 40.800 0.049 0.000 0.954 117 D HN 0.374 nan 8.370 nan 0.000 0.455 118 Y N 1.131 121.361 120.300 -0.116 0.000 2.181 118 Y HA -0.200 4.348 4.550 -0.004 0.000 0.288 118 Y C 2.303 178.080 175.900 -0.205 0.000 1.146 118 Y CA 1.219 59.236 58.100 -0.139 0.000 1.164 118 Y CB -0.250 38.129 38.460 -0.134 0.000 0.982 118 Y HN -0.042 nan 8.280 nan 0.000 0.515 119 I N 0.780 121.149 120.570 -0.334 0.000 2.208 119 I HA -0.306 3.862 4.170 -0.004 0.000 0.245 119 I C 2.172 178.204 176.117 -0.143 0.000 1.097 119 I CA 1.601 62.677 61.300 -0.374 0.000 1.363 119 I CB -1.260 36.492 38.000 -0.414 0.000 1.051 119 I HN 0.285 nan 8.210 nan 0.000 0.413 120 K N 0.197 120.538 120.400 -0.098 0.000 2.057 120 K HA -0.119 4.199 4.320 -0.004 0.000 0.207 120 K C 2.151 178.718 176.600 -0.055 0.000 1.049 120 K CA 1.059 57.324 56.287 -0.037 0.000 0.931 120 K CB -0.238 32.247 32.500 -0.025 0.000 0.714 120 K HN 0.117 nan 8.250 nan 0.000 0.440 121 V N 1.779 121.628 119.914 -0.109 0.000 2.252 121 V HA -0.305 3.813 4.120 -0.004 0.000 0.249 121 V C 2.402 178.427 176.094 -0.113 0.000 1.056 121 V CA 1.758 63.989 62.300 -0.115 0.000 1.022 121 V CB -0.493 31.242 31.823 -0.147 0.000 0.641 121 V HN 0.357 nan 8.190 nan 0.000 0.445 122 Q N -0.063 119.615 119.800 -0.204 0.000 2.096 122 Q HA -0.233 4.105 4.340 -0.004 0.000 0.204 122 Q C 2.234 178.317 176.000 0.139 0.000 0.982 122 Q CA 1.736 57.516 55.803 -0.038 0.000 0.850 122 Q CB -0.538 28.149 28.738 -0.086 0.000 0.901 122 Q HN 0.617 nan 8.270 nan 0.000 0.422 123 K N 0.609 121.115 120.400 0.176 0.000 2.097 123 K HA -0.166 4.151 4.320 -0.004 0.000 0.206 123 K C 2.133 178.720 176.600 -0.023 0.000 1.049 123 K CA 1.127 57.438 56.287 0.041 0.000 0.933 123 K CB 0.069 32.546 32.500 -0.038 0.000 0.717 123 K HN 0.195 nan 8.250 nan 0.000 0.442 124 Q N 0.113 119.905 119.800 -0.012 0.000 2.119 124 Q HA -0.157 4.181 4.340 -0.004 0.000 0.201 124 Q C 1.030 177.025 176.000 -0.009 0.000 0.972 124 Q CA 1.580 57.372 55.803 -0.019 0.000 0.847 124 Q CB 0.210 28.937 28.738 -0.019 0.000 0.903 124 Q HN 0.299 nan 8.270 nan 0.000 0.433 125 D N -0.254 120.150 120.400 0.005 0.000 2.323 125 D HA 0.064 4.701 4.640 -0.004 0.000 0.209 125 D C 0.034 176.348 176.300 0.023 0.000 0.973 125 D CA 0.367 54.376 54.000 0.014 0.000 0.874 125 D CB 0.263 41.075 40.800 0.020 0.000 0.930 125 D HN 0.212 nan 8.370 nan 0.000 0.521 126 I N 1.148 121.739 120.570 0.034 0.000 2.452 126 I HA -0.055 4.113 4.170 -0.004 0.000 0.287 126 I C 1.622 177.738 176.117 -0.003 0.000 1.079 126 I CA -0.462 60.856 61.300 0.030 0.000 1.387 126 I CB 1.796 39.831 38.000 0.059 0.000 1.404 126 I HN -0.247 nan 8.210 nan 0.000 0.522 127 V N 5.135 125.049 119.914 -0.001 0.000 2.261 127 V HA -0.153 3.965 4.120 -0.004 0.000 0.246 127 V C 0.971 177.053 176.094 -0.020 0.000 1.047 127 V CA 1.513 63.807 62.300 -0.010 0.000 1.015 127 V CB -0.502 31.318 31.823 -0.005 0.000 0.642 127 V HN 0.703 nan 8.190 nan 0.000 0.446 128 K N 0.154 120.545 120.400 -0.016 0.000 2.565 128 K HA 0.356 4.674 4.320 -0.004 0.000 0.249 128 K C -1.578 175.011 176.600 -0.018 0.000 0.958 128 K CA -0.795 55.477 56.287 -0.024 0.000 0.806 128 K CB 1.802 34.293 32.500 -0.015 0.000 1.194 128 K HN 0.115 nan 8.250 nan 0.000 0.434 129 L N 3.695 124.889 121.223 -0.048 0.000 2.453 129 L HA 0.210 4.548 4.340 -0.004 0.000 0.272 129 L C 0.165 177.035 176.870 0.001 0.000 1.182 129 L CA 0.848 55.657 54.840 -0.050 0.000 0.858 129 L CB 1.024 42.985 42.059 -0.163 0.000 1.120 129 L HN 0.789 nan 8.230 nan 0.000 0.474 130 T N 0.828 115.411 114.554 0.047 0.000 2.949 130 T HA 0.284 4.632 4.350 -0.004 0.000 0.287 130 T C 0.947 175.679 174.700 0.053 0.000 1.034 130 T CA -0.165 61.978 62.100 0.071 0.000 1.018 130 T CB 1.272 70.216 68.868 0.126 0.000 1.135 130 T HN 0.361 nan 8.240 nan 0.000 0.532 131 V N 0.775 120.678 119.914 -0.018 0.000 2.469 131 V HA -0.113 4.005 4.120 -0.004 0.000 0.251 131 V C 1.823 177.767 176.094 -0.251 0.000 1.064 131 V CA 1.652 63.852 62.300 -0.168 0.000 1.066 131 V CB -1.173 30.456 31.823 -0.323 0.000 0.667 131 V HN 0.904 nan 8.190 nan 0.000 0.461 132 Y N 0.441 120.733 120.300 -0.015 0.000 2.314 132 Y HA -0.078 4.470 4.550 -0.004 0.000 0.293 132 Y C 2.474 178.369 175.900 -0.008 0.000 1.129 132 Y CA 1.440 59.509 58.100 -0.051 0.000 1.201 132 Y CB -0.451 37.978 38.460 -0.051 0.000 0.999 132 Y HN 0.341 nan 8.280 nan 0.000 0.541 133 D N -0.646 119.868 120.400 0.189 0.000 2.104 133 D HA -0.196 4.442 4.640 -0.004 0.000 0.194 133 D C 2.175 178.697 176.300 0.371 0.000 0.994 133 D CA 1.646 55.803 54.000 0.263 0.000 0.830 133 D CB -0.566 40.415 40.800 0.302 0.000 0.959 133 D HN 0.336 nan 8.370 nan 0.000 0.452 134 C N 0.666 120.156 119.300 0.317 0.000 2.440 134 C HA -0.033 4.425 4.460 -0.004 0.000 0.278 134 C C 2.910 177.964 174.990 0.107 0.000 1.295 134 C CA -0.179 59.032 59.018 0.322 0.000 1.738 134 C CB -0.975 26.902 27.740 0.227 0.000 1.987 134 C HN 0.322 nan 8.230 nan 0.000 0.492 135 I N 1.086 121.600 120.570 -0.093 0.000 2.179 135 I HA -0.213 3.955 4.170 -0.004 0.000 0.242 135 I C 2.552 178.571 176.117 -0.163 0.000 1.088 135 I CA 1.600 62.650 61.300 -0.416 0.000 1.357 135 I CB -0.475 37.086 38.000 -0.732 0.000 1.051 135 I HN 0.257 nan 8.210 nan 0.000 0.409 136 S N 0.384 116.100 115.700 0.025 0.000 2.382 136 S HA -0.196 4.272 4.470 -0.004 0.000 0.228 136 S C 1.996 176.810 174.600 0.357 0.000 1.027 136 S CA 1.300 59.615 58.200 0.191 0.000 0.991 136 S CB -0.290 62.991 63.200 0.135 0.000 0.823 136 S HN 0.407 nan 8.310 nan 0.000 0.469 137 M N 1.105 120.865 119.600 0.268 0.000 2.175 137 M HA -0.035 4.442 4.480 -0.004 0.000 0.264 137 M C 1.814 178.185 176.300 0.120 0.000 1.063 137 M CA 1.492 56.798 55.300 0.010 0.000 1.119 137 M CB -0.639 31.676 32.600 -0.476 0.000 1.377 137 M HN 0.296 nan 8.290 nan 0.000 0.415 138 I N -0.119 120.595 120.570 0.239 0.000 2.226 138 I HA -0.200 3.967 4.170 -0.004 0.000 0.245 138 I C 2.490 178.893 176.117 0.477 0.000 1.100 138 I CA 1.334 62.893 61.300 0.432 0.000 1.374 138 I CB -0.918 37.371 38.000 0.481 0.000 1.057 138 I HN 0.387 nan 8.210 nan 0.000 0.413 139 G N 0.795 109.841 108.800 0.410 0.000 2.432 139 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.219 139 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.219 139 G C 1.653 176.726 174.900 0.288 0.000 1.135 139 G CA 0.603 45.925 45.100 0.370 0.000 0.767 139 G HN 0.273 nan 8.290 nan 0.000 0.550 140 L N 0.524 121.898 121.223 0.253 0.000 2.027 140 L HA -0.010 4.328 4.340 -0.004 0.000 0.206 140 L C 2.829 179.765 176.870 0.110 0.000 1.074 140 L CA 1.652 56.587 54.840 0.159 0.000 0.745 140 L CB -0.807 41.278 42.059 0.044 0.000 0.898 140 L HN 0.229 nan 8.230 nan 0.000 0.433 141 C N -0.115 119.292 119.300 0.179 0.000 2.398 141 C HA -0.217 4.241 4.460 -0.004 0.000 0.276 141 C C 3.030 178.073 174.990 0.088 0.000 1.222 141 C CA 0.835 59.888 59.018 0.058 0.000 1.746 141 C CB -1.713 26.000 27.740 -0.046 0.000 2.039 141 C HN 0.747 nan 8.230 nan 0.000 0.470 142 A N -0.951 122.119 122.820 0.417 0.000 1.877 142 A HA -0.237 4.080 4.320 -0.004 0.000 0.216 142 A C 2.147 179.793 177.584 0.105 0.000 1.186 142 A CA 2.279 54.540 52.037 0.374 0.000 0.620 142 A CB -1.129 18.123 19.000 0.420 0.000 0.822 142 A HN 0.687 nan 8.150 nan 0.000 0.443 143 C N -1.329 118.004 119.300 0.055 0.000 2.435 143 C HA -0.008 4.450 4.460 -0.004 0.000 0.279 143 C C 2.738 177.608 174.990 -0.200 0.000 1.321 143 C CA 0.891 59.886 59.018 -0.038 0.000 1.752 143 C CB -1.166 26.572 27.740 -0.004 0.000 1.959 143 C HN 0.455 nan 8.230 nan 0.000 0.500 144 V N -0.049 119.656 119.914 -0.349 0.000 2.358 144 V HA -0.149 3.969 4.120 -0.004 0.000 0.246 144 V C 2.442 178.030 176.094 -0.844 0.000 1.047 144 V CA 1.820 63.663 62.300 -0.762 0.000 1.035 144 V CB -0.713 30.400 31.823 -1.182 0.000 0.658 144 V HN 0.453 nan 8.190 nan 0.000 0.452 145 V N 0.443 120.081 119.914 -0.461 0.000 2.469 145 V HA -0.261 3.857 4.120 -0.004 0.000 0.251 145 V C 2.218 178.285 176.094 -0.045 0.000 1.064 145 V CA 2.292 64.524 62.300 -0.113 0.000 1.066 145 V CB -0.522 31.386 31.823 0.142 0.000 0.667 145 V HN 0.616 nan 8.190 nan 0.000 0.461 146 D N -0.391 119.950 120.400 -0.097 0.000 2.117 146 D HA -0.137 4.500 4.640 -0.004 0.000 0.197 146 D C 2.161 178.414 176.300 -0.078 0.000 0.987 146 D CA 1.565 55.533 54.000 -0.052 0.000 0.829 146 D CB -0.370 40.398 40.800 -0.054 0.000 0.961 146 D HN 0.408 nan 8.370 nan 0.000 0.460 147 V N 0.530 120.325 119.914 -0.199 0.000 2.295 147 V HA -0.213 3.904 4.120 -0.004 0.000 0.246 147 V C 2.304 178.365 176.094 -0.055 0.000 1.049 147 V CA 1.237 63.424 62.300 -0.189 0.000 1.024 147 V CB -0.492 31.129 31.823 -0.337 0.000 0.648 147 V HN 0.255 nan 8.190 nan 0.000 0.447 148 W N 0.410 121.643 121.300 -0.113 0.000 2.363 148 W HA -0.068 4.590 4.660 -0.004 0.000 0.296 148 W C 2.666 179.082 176.519 -0.171 0.000 1.212 148 W CA 1.333 58.599 57.345 -0.131 0.000 1.260 148 W CB -0.988 28.409 29.460 -0.104 0.000 1.131 148 W HN 0.210 nan 8.180 nan 0.000 0.530 149 R N 0.806 121.381 120.500 0.125 0.000 2.083 149 R HA -0.183 4.155 4.340 -0.004 0.000 0.237 149 R C 1.739 177.987 176.300 -0.087 0.000 1.137 149 R CA 1.863 57.984 56.100 0.036 0.000 0.951 149 R CB -0.544 29.857 30.300 0.169 0.000 0.851 149 R HN 0.036 nan 8.270 nan 0.000 0.434 150 N N 0.750 119.436 118.700 -0.023 0.000 2.289 150 N HA -0.179 4.559 4.740 -0.004 0.000 0.184 150 N C 1.360 176.828 175.510 -0.071 0.000 1.016 150 N CA 1.206 54.238 53.050 -0.030 0.000 0.872 150 N CB -0.160 38.316 38.487 -0.018 0.000 0.973 150 N HN 0.335 nan 8.380 nan 0.000 0.433 151 E N 0.945 121.092 120.200 -0.088 0.000 2.489 151 E HA 0.056 4.404 4.350 -0.004 0.000 0.193 151 E C -0.330 176.138 176.600 -0.220 0.000 1.057 151 E CA 0.102 56.444 56.400 -0.097 0.000 0.866 151 E CB -0.023 29.664 29.700 -0.022 0.000 0.916 151 E HN 0.101 nan 8.360 nan 0.000 0.500 152 K N -0.239 119.881 120.400 -0.466 0.000 3.160 152 K HA -0.183 4.135 4.320 -0.004 0.000 0.280 152 K C -0.610 175.544 176.600 -0.744 0.000 1.154 152 K CA 0.579 56.270 56.287 -0.993 0.000 0.822 152 K CB -2.062 30.164 32.500 -0.458 0.000 1.239 152 K HN 0.224 nan 8.250 nan 0.000 0.489 153 L N 1.473 122.418 121.223 -0.464 0.000 2.536 153 L HA 0.166 4.504 4.340 -0.004 0.000 0.242 153 L C 1.087 177.876 176.870 -0.135 0.000 1.280 153 L CA -0.420 54.267 54.840 -0.255 0.000 1.221 153 L CB -0.307 41.602 42.059 -0.250 0.000 1.449 153 L HN 0.082 nan 8.230 nan 0.000 0.405 154 F N 0.062 120.057 119.950 0.075 0.000 2.186 154 F HA -0.195 4.329 4.527 -0.004 0.000 0.299 154 F C 2.734 178.698 175.800 0.274 0.000 1.090 154 F CA 1.376 59.469 58.000 0.155 0.000 1.307 154 F CB -0.387 38.682 39.000 0.116 0.000 1.019 154 F HN 0.483 nan 8.300 nan 0.000 0.489 155 S N -0.057 115.830 115.700 0.311 0.000 2.555 155 S HA -0.076 4.391 4.470 -0.004 0.000 0.230 155 S C 1.877 176.468 174.600 -0.014 0.000 0.978 155 S CA 0.263 58.572 58.200 0.182 0.000 0.934 155 S CB -0.528 62.712 63.200 0.066 0.000 0.766 155 S HN 0.368 nan 8.310 nan 0.000 0.533 156 R N 0.775 121.252 120.500 -0.039 0.000 2.189 156 R HA -0.016 4.322 4.340 -0.004 0.000 0.223 156 R C 2.156 178.470 176.300 0.023 0.000 1.092 156 R CA 1.195 57.142 56.100 -0.255 0.000 0.989 156 R CB -0.420 29.216 30.300 -1.108 0.000 0.876 156 R HN 0.858 nan 8.270 nan 0.000 0.457 157 W N 2.219 123.613 121.300 0.158 0.000 2.331 157 W HA -0.197 4.461 4.660 -0.002 0.000 0.291 157 W C 0.626 177.222 176.519 0.129 0.000 1.214 157 W CA 0.660 58.127 57.345 0.204 0.000 1.228 157 W CB -0.598 28.966 29.460 0.172 0.000 1.135 157 W HN -0.127 nan 8.180 nan 0.000 0.537 158 K N 0.834 120.714 120.400 -0.866 0.000 2.211 158 K HA -0.210 4.108 4.320 -0.004 0.000 0.204 158 K C 1.678 178.037 176.600 -0.402 0.000 1.047 158 K CA 1.545 57.294 56.287 -0.896 0.000 0.935 158 K CB -1.154 30.813 32.500 -0.889 0.000 0.728 158 K HN 0.373 nan 8.250 nan 0.000 0.452 159 Y N 0.454 120.648 120.300 -0.176 0.000 2.352 159 Y HA -0.211 4.336 4.550 -0.004 0.000 0.292 159 Y C 2.639 178.624 175.900 0.140 0.000 1.136 159 Y CA 0.623 58.736 58.100 0.021 0.000 1.227 159 Y CB -0.546 37.968 38.460 0.091 0.000 0.991 159 Y HN 0.046 nan 8.280 nan 0.000 0.545 160 C N -0.015 119.391 119.300 0.178 0.000 2.413 160 C HA -0.208 4.249 4.460 -0.004 0.000 0.276 160 C C 2.639 177.574 174.990 -0.091 0.000 1.248 160 C CA 0.977 59.934 59.018 -0.102 0.000 1.742 160 C CB -1.430 25.887 27.740 -0.706 0.000 2.017 160 C HN 0.516 nan 8.230 nan 0.000 0.481 161 L N 0.198 121.406 121.223 -0.025 0.000 2.056 161 L HA -0.111 4.227 4.340 -0.004 0.000 0.207 161 L C 2.796 179.770 176.870 0.173 0.000 1.078 161 L CA 1.427 56.338 54.840 0.117 0.000 0.749 161 L CB -0.736 41.396 42.059 0.121 0.000 0.901 161 L HN 0.250 nan 8.230 nan 0.000 0.433 162 R N 0.470 121.010 120.500 0.066 0.000 2.091 162 R HA -0.138 4.200 4.340 -0.004 0.000 0.238 162 R C 2.525 178.892 176.300 0.112 0.000 1.136 162 R CA 1.549 57.684 56.100 0.058 0.000 0.959 162 R CB -0.652 29.639 30.300 -0.015 0.000 0.856 162 R HN 0.377 nan 8.270 nan 0.000 0.437 163 A N 1.083 123.988 122.820 0.142 0.000 1.877 163 A HA -0.155 4.162 4.320 -0.004 0.000 0.216 163 A C 2.041 179.712 177.584 0.145 0.000 1.186 163 A CA 1.288 53.384 52.037 0.098 0.000 0.620 163 A CB -0.468 18.585 19.000 0.089 0.000 0.822 163 A HN 0.118 nan 8.150 nan 0.000 0.443 164 I N 0.006 120.692 120.570 0.194 0.000 2.208 164 I HA -0.239 3.928 4.170 -0.004 0.000 0.245 164 I C 2.242 178.538 176.117 0.298 0.000 1.097 164 I CA 1.797 63.271 61.300 0.289 0.000 1.363 164 I CB -1.234 36.995 38.000 0.382 0.000 1.051 164 I HN 0.371 nan 8.210 nan 0.000 0.413 165 K N 0.353 120.909 120.400 0.260 0.000 2.147 165 K HA -0.106 4.212 4.320 -0.004 0.000 0.205 165 K C 2.160 178.820 176.600 0.099 0.000 1.049 165 K CA 0.966 57.334 56.287 0.134 0.000 0.936 165 K CB -0.121 32.412 32.500 0.055 0.000 0.722 165 K HN 0.272 nan 8.250 nan 0.000 0.446 166 L N -0.854 120.441 121.223 0.121 0.000 2.156 166 L HA -0.108 4.230 4.340 -0.004 0.000 0.208 166 L C 2.013 178.961 176.870 0.131 0.000 1.095 166 L CA 0.977 55.877 54.840 0.099 0.000 0.770 166 L CB -0.071 42.044 42.059 0.094 0.000 0.914 166 L HN 0.135 nan 8.230 nan 0.000 0.439 167 F N -0.549 119.416 119.950 0.026 0.000 2.500 167 F HA 0.286 4.810 4.527 -0.004 0.000 0.285 167 F C 0.926 176.757 175.800 0.051 0.000 1.088 167 F CA -0.028 57.988 58.000 0.027 0.000 1.432 167 F CB 0.807 39.821 39.000 0.023 0.000 1.131 167 F HN -0.276 nan 8.300 nan 0.000 0.582 168 I N 2.502 123.233 120.570 0.268 0.000 2.390 168 I HA 0.193 4.361 4.170 -0.004 0.000 0.283 168 I C -0.828 175.367 176.117 0.130 0.000 1.016 168 I CA -0.989 60.435 61.300 0.206 0.000 1.151 168 I CB 0.620 38.789 38.000 0.283 0.000 1.293 168 I HN 0.110 nan 8.210 nan 0.000 0.458 169 N N 3.881 122.625 118.700 0.074 0.000 2.364 169 N HA 0.107 4.844 4.740 -0.004 0.000 0.264 169 N C 0.379 175.938 175.510 0.080 0.000 1.263 169 N CA -0.333 52.751 53.050 0.057 0.000 0.959 169 N CB 0.643 39.150 38.487 0.032 0.000 1.204 169 N HN 0.312 nan 8.380 nan 0.000 0.550 170 D N -1.592 118.847 120.400 0.065 0.000 2.178 170 D HA -0.159 4.478 4.640 -0.004 0.000 0.202 170 D C 1.484 177.833 176.300 0.081 0.000 0.974 170 D CA 1.295 55.334 54.000 0.065 0.000 0.841 170 D CB -0.525 40.299 40.800 0.041 0.000 0.953 170 D HN 0.772 nan 8.370 nan 0.000 0.478 171 H N 0.041 119.115 119.070 0.007 0.000 2.319 171 H HA -0.084 4.470 4.556 -0.004 0.000 0.299 171 H C 1.955 177.285 175.328 0.004 0.000 1.092 171 H CA 1.613 57.662 56.048 0.002 0.000 1.302 171 H CB 0.068 29.826 29.762 -0.007 0.000 1.373 171 H HN -0.068 nan 8.280 nan 0.000 0.497 172 M N -0.185 119.462 119.600 0.078 0.000 2.175 172 M HA -0.099 4.379 4.480 -0.004 0.000 0.264 172 M C 2.455 178.753 176.300 -0.004 0.000 1.063 172 M CA 1.051 56.362 55.300 0.018 0.000 1.119 172 M CB -0.800 31.844 32.600 0.073 0.000 1.377 172 M HN 0.366 nan 8.290 nan 0.000 0.415 173 L N -0.091 121.158 121.223 0.042 0.000 2.012 173 L HA -0.263 4.074 4.340 -0.004 0.000 0.210 173 L C 2.131 179.005 176.870 0.006 0.000 1.073 173 L CA 1.146 56.020 54.840 0.057 0.000 0.748 173 L CB -0.860 41.264 42.059 0.108 0.000 0.891 173 L HN 0.258 nan 8.230 nan 0.000 0.431 174 D N 0.349 120.730 120.400 -0.032 0.000 2.133 174 D HA -0.200 4.437 4.640 -0.004 0.000 0.195 174 D C 2.193 178.437 176.300 -0.094 0.000 0.997 174 D CA 1.385 55.346 54.000 -0.065 0.000 0.840 174 D CB -0.078 40.658 40.800 -0.107 0.000 0.947 174 D HN 0.329 nan 8.370 nan 0.000 0.452 175 K N 0.055 120.367 120.400 -0.148 0.000 2.097 175 K HA -0.019 4.299 4.320 -0.004 0.000 0.205 175 K C 2.363 178.897 176.600 -0.110 0.000 1.050 175 K CA 0.473 56.671 56.287 -0.148 0.000 0.938 175 K CB -0.003 32.383 32.500 -0.190 0.000 0.718 175 K HN 0.155 nan 8.250 nan 0.000 0.442 176 I N 1.465 121.985 120.570 -0.083 0.000 2.226 176 I HA -0.304 3.864 4.170 -0.004 0.000 0.245 176 I C 2.567 178.691 176.117 0.012 0.000 1.100 176 I CA 1.251 62.525 61.300 -0.044 0.000 1.374 176 I CB -0.182 37.828 38.000 0.018 0.000 1.057 176 I HN 0.144 nan 8.210 nan 0.000 0.413 177 K N 0.725 121.129 120.400 0.006 0.000 2.032 177 K HA -0.193 4.125 4.320 -0.004 0.000 0.209 177 K C 2.307 178.913 176.600 0.011 0.000 1.048 177 K CA 1.953 58.248 56.287 0.012 0.000 0.927 177 K CB -0.038 32.465 32.500 0.006 0.000 0.712 177 K HN 0.171 nan 8.250 nan 0.000 0.441 178 S N 1.072 116.768 115.700 -0.008 0.000 2.370 178 S HA -0.145 4.322 4.470 -0.004 0.000 0.226 178 S C 1.906 176.512 174.600 0.009 0.000 1.033 178 S CA 1.427 59.625 58.200 -0.004 0.000 1.011 178 S CB -0.241 62.945 63.200 -0.022 0.000 0.852 178 S HN 0.281 nan 8.310 nan 0.000 0.457 179 I N 1.039 121.610 120.570 0.002 0.000 2.179 179 I HA -0.184 3.983 4.170 -0.004 0.000 0.242 179 I C 2.104 178.262 176.117 0.068 0.000 1.088 179 I CA 1.094 62.410 61.300 0.027 0.000 1.357 179 I CB -0.321 37.666 38.000 -0.021 0.000 1.051 179 I HN 0.234 nan 8.210 nan 0.000 0.409 180 L N -0.020 121.250 121.223 0.079 0.000 2.046 180 L HA -0.253 4.084 4.340 -0.004 0.000 0.208 180 L C 2.678 179.578 176.870 0.050 0.000 1.077 180 L CA 1.475 56.362 54.840 0.080 0.000 0.747 180 L CB -0.546 41.549 42.059 0.060 0.000 0.896 180 L HN 0.293 nan 8.230 nan 0.000 0.432 181 Q N -0.329 119.494 119.800 0.040 0.000 2.061 181 Q HA -0.218 4.119 4.340 -0.004 0.000 0.204 181 Q C 2.059 178.078 176.000 0.033 0.000 0.984 181 Q CA 1.617 57.440 55.803 0.033 0.000 0.846 181 Q CB -0.190 28.565 28.738 0.029 0.000 0.902 181 Q HN 0.497 nan 8.270 nan 0.000 0.421 182 N N 0.616 119.338 118.700 0.036 0.000 2.069 182 N HA -0.154 4.583 4.740 -0.004 0.000 0.191 182 N C 1.648 177.183 175.510 0.042 0.000 1.031 182 N CA 1.266 54.338 53.050 0.038 0.000 0.852 182 N CB -0.221 38.293 38.487 0.044 0.000 1.018 182 N HN 0.222 nan 8.380 nan 0.000 0.423 183 R N 0.434 120.967 120.500 0.054 0.000 2.115 183 R HA 0.048 4.386 4.340 -0.004 0.000 0.230 183 R C 2.283 178.607 176.300 0.039 0.000 1.111 183 R CA 0.605 56.739 56.100 0.057 0.000 0.976 183 R CB -0.278 30.070 30.300 0.081 0.000 0.870 183 R HN 0.221 nan 8.270 nan 0.000 0.445 184 L N -0.014 121.228 121.223 0.032 0.000 2.093 184 L HA -0.149 4.188 4.340 -0.004 0.000 0.208 184 L C 2.339 179.217 176.870 0.012 0.000 1.085 184 L CA 0.833 55.683 54.840 0.018 0.000 0.755 184 L CB -0.379 41.689 42.059 0.014 0.000 0.904 184 L HN 0.010 nan 8.230 nan 0.000 0.435 185 V N -0.494 119.429 119.914 0.016 0.000 2.287 185 V HA -0.381 3.737 4.120 -0.004 0.000 0.248 185 V C 2.885 178.986 176.094 0.013 0.000 1.053 185 V CA 2.692 64.999 62.300 0.012 0.000 1.027 185 V CB -1.252 30.579 31.823 0.015 0.000 0.646 185 V HN 0.611 nan 8.190 nan 0.000 0.447 186 Y N -0.902 119.410 120.300 0.019 0.000 2.207 186 Y HA -0.210 4.338 4.550 -0.004 0.000 0.287 186 Y C 2.709 178.619 175.900 0.016 0.000 1.156 186 Y CA 2.198 60.310 58.100 0.019 0.000 1.182 186 Y CB -1.071 37.405 38.460 0.027 0.000 0.979 186 Y HN 0.194 nan 8.280 nan 0.000 0.521 187 V N 0.302 120.225 119.914 0.015 0.000 2.427 187 V HA -0.286 3.832 4.120 -0.004 0.000 0.248 187 V C 2.091 178.187 176.094 0.003 0.000 1.051 187 V CA 2.005 64.312 62.300 0.011 0.000 1.048 187 V CB -0.768 31.062 31.823 0.012 0.000 0.666 187 V HN 0.766 nan 8.190 nan 0.000 0.456 188 E N -0.400 119.800 120.200 0.000 0.000 2.204 188 E HA -0.095 4.253 4.350 -0.004 0.000 0.195 188 E C 0.834 177.433 176.600 -0.002 0.000 0.990 188 E CA 0.833 57.230 56.400 -0.005 0.000 0.821 188 E CB 0.003 29.698 29.700 -0.008 0.000 0.750 188 E HN 0.553 nan 8.360 nan 0.000 0.477 189 M N 0.000 119.601 119.600 0.002 0.000 2.572 189 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 189 M CA 0.000 55.302 55.300 0.004 0.000 0.988 189 M CB 0.000 32.603 32.600 0.005 0.000 1.302 189 M HN 0.000 nan 8.290 nan 0.000 0.411