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 2cyd_1_E DATA FIRST_RESID 1 DATA SEQUENCE MMDYLITQNG GMVFAVLAMA TATIFSGIGS AKGVGMTGEA AAALTTSQPE DATA SEQUENCE KFGQALILQL LPGTQGLYGF VIAFLIFINL GSDMSVVQGL NFLGASLPIA DATA SEQUENCE FTGLFSGIAQ GKVAAAGIQI LAKKPEHATK GIIFAAMVET YAILGFVISF DATA SEQUENCE LLVLNA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.423 176.300 0.205 0.000 1.140 1 M CA 0.000 55.387 55.300 0.145 0.000 0.988 1 M CB 0.000 32.656 32.600 0.094 0.000 1.302 2 M N 1.819 121.511 119.600 0.154 0.000 2.159 2 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 2 M C 1.626 178.006 176.300 0.134 0.000 1.063 2 M CA 2.405 57.799 55.300 0.157 0.000 1.110 2 M CB -0.832 31.843 32.600 0.124 0.000 1.374 2 M HN 0.584 nan 8.290 nan 0.000 0.411 3 D N -1.586 118.886 120.400 0.120 0.000 2.144 3 D HA -0.220 4.420 4.640 -0.000 0.000 0.199 3 D C 1.926 178.300 176.300 0.123 0.000 0.984 3 D CA 1.158 55.218 54.000 0.100 0.000 0.834 3 D CB -0.111 40.742 40.800 0.087 0.000 0.955 3 D HN 0.507 nan 8.370 nan 0.000 0.465 4 Y N 1.476 121.797 120.300 0.036 0.000 2.163 4 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 4 Y C 2.267 178.188 175.900 0.035 0.000 1.136 4 Y CA 1.317 59.434 58.100 0.029 0.000 1.147 4 Y CB -0.556 37.915 38.460 0.020 0.000 0.987 4 Y HN -0.095 nan 8.280 nan 0.000 0.509 5 L N -0.284 120.890 121.223 -0.082 0.000 2.046 5 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 5 L C 2.468 179.288 176.870 -0.083 0.000 1.077 5 L CA 1.566 56.317 54.840 -0.149 0.000 0.747 5 L CB -0.642 41.457 42.059 0.068 0.000 0.896 5 L HN 0.289 nan 8.230 nan 0.000 0.432 6 I N -0.038 120.533 120.570 0.002 0.000 2.099 6 I HA -0.319 3.851 4.170 -0.000 0.000 0.239 6 I C 2.609 178.704 176.117 -0.037 0.000 1.066 6 I CA 2.196 63.500 61.300 0.007 0.000 1.324 6 I CB -0.520 37.497 38.000 0.028 0.000 1.037 6 I HN 0.398 nan 8.210 nan 0.000 0.401 7 T N -2.185 112.339 114.554 -0.050 0.000 3.085 7 T HA -0.042 4.308 4.350 -0.000 0.000 0.263 7 T C 1.375 176.019 174.700 -0.094 0.000 1.127 7 T CA 0.584 62.655 62.100 -0.048 0.000 1.103 7 T CB 0.016 68.879 68.868 -0.008 0.000 0.921 7 T HN 0.249 nan 8.240 nan 0.000 0.510 8 Q N 0.836 120.519 119.800 -0.196 0.000 2.172 8 Q HA 0.284 4.624 4.340 -0.000 0.000 0.217 8 Q C -0.240 175.654 176.000 -0.177 0.000 0.832 8 Q CA -0.215 55.449 55.803 -0.232 0.000 1.010 8 Q CB -0.076 28.377 28.738 -0.475 0.000 1.133 8 Q HN 0.592 nan 8.270 nan 0.000 0.489 9 N N 0.704 119.334 118.700 -0.116 0.000 2.705 9 N HA -0.183 4.557 4.740 -0.000 0.000 0.255 9 N C 0.524 175.991 175.510 -0.071 0.000 1.008 9 N CA 0.848 53.859 53.050 -0.065 0.000 0.742 9 N CB -0.893 37.570 38.487 -0.041 0.000 0.906 9 N HN 0.451 nan 8.380 nan 0.000 0.541 10 G N -1.073 107.665 108.800 -0.103 0.000 3.440 10 G HA2 0.295 4.255 3.960 -0.000 0.000 0.263 10 G HA3 0.295 4.255 3.960 -0.000 0.000 0.263 10 G C 1.350 176.247 174.900 -0.006 0.000 1.236 10 G CA 0.080 45.121 45.100 -0.097 0.000 0.927 10 G HN 0.480 nan 8.290 nan 0.000 0.530 11 G N 0.891 109.742 108.800 0.084 0.000 2.448 11 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.219 11 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.219 11 G C 1.602 176.607 174.900 0.176 0.000 1.127 11 G CA 1.187 46.427 45.100 0.232 0.000 0.766 11 G HN 0.458 nan 8.290 nan 0.000 0.552 12 M N 1.018 120.651 119.600 0.054 0.000 2.116 12 M HA -0.136 4.344 4.480 -0.000 0.000 0.255 12 M C 2.383 178.664 176.300 -0.032 0.000 1.075 12 M CA 1.506 56.807 55.300 0.002 0.000 1.087 12 M CB -0.598 31.983 32.600 -0.032 0.000 1.340 12 M HN 0.030 nan 8.290 nan 0.000 0.402 13 V N -0.045 119.797 119.914 -0.120 0.000 2.392 13 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 13 V C 2.147 178.093 176.094 -0.247 0.000 1.059 13 V CA 2.191 64.344 62.300 -0.244 0.000 1.051 13 V CB -1.100 30.482 31.823 -0.402 0.000 0.658 13 V HN 0.494 nan 8.190 nan 0.000 0.455 14 F N 0.432 120.414 119.950 0.053 0.000 2.259 14 F HA 0.022 4.548 4.527 -0.000 0.000 0.298 14 F C 2.411 178.262 175.800 0.085 0.000 1.088 14 F CA 0.967 59.013 58.000 0.075 0.000 1.358 14 F CB -0.590 38.461 39.000 0.084 0.000 1.040 14 F HN 0.091 nan 8.300 nan 0.000 0.505 15 A N -0.034 122.912 122.820 0.209 0.000 1.930 15 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 15 A C 2.289 179.869 177.584 -0.007 0.000 1.175 15 A CA 1.514 53.585 52.037 0.056 0.000 0.627 15 A CB -1.065 17.861 19.000 -0.123 0.000 0.815 15 A HN 0.161 nan 8.150 nan 0.000 0.443 16 V N 0.198 120.112 119.914 0.000 0.000 2.295 16 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 16 V C 2.545 178.661 176.094 0.036 0.000 1.049 16 V CA 1.910 64.212 62.300 0.004 0.000 1.024 16 V CB -0.791 31.026 31.823 -0.010 0.000 0.648 16 V HN 0.571 nan 8.190 nan 0.000 0.447 17 L N 0.050 121.309 121.223 0.060 0.000 2.079 17 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 17 L C 2.727 179.682 176.870 0.141 0.000 1.081 17 L CA 1.489 56.392 54.840 0.105 0.000 0.752 17 L CB -0.788 41.358 42.059 0.145 0.000 0.896 17 L HN 0.388 nan 8.230 nan 0.000 0.433 18 A N -0.093 122.818 122.820 0.152 0.000 1.883 18 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 18 A C 2.295 179.948 177.584 0.115 0.000 1.186 18 A CA 1.944 54.077 52.037 0.160 0.000 0.624 18 A CB -0.472 18.641 19.000 0.188 0.000 0.822 18 A HN 0.344 nan 8.150 nan 0.000 0.444 19 M N -0.669 118.969 119.600 0.063 0.000 2.117 19 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 19 M C 2.560 178.892 176.300 0.052 0.000 1.065 19 M CA 1.367 56.691 55.300 0.041 0.000 1.114 19 M CB -0.444 32.160 32.600 0.008 0.000 1.361 19 M HN 0.489 nan 8.290 nan 0.000 0.408 20 A N 0.117 122.969 122.820 0.054 0.000 1.883 20 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 20 A C 2.201 179.821 177.584 0.059 0.000 1.186 20 A CA 2.402 54.464 52.037 0.041 0.000 0.624 20 A CB -1.257 17.766 19.000 0.038 0.000 0.822 20 A HN 0.467 nan 8.150 nan 0.000 0.444 21 T N 0.398 115.035 114.554 0.138 0.000 2.674 21 T HA -0.055 4.295 4.350 -0.000 0.000 0.265 21 T C 2.261 177.086 174.700 0.207 0.000 1.039 21 T CA 1.847 64.098 62.100 0.251 0.000 1.150 21 T CB -0.631 68.414 68.868 0.295 0.000 0.864 21 T HN 0.638 nan 8.240 nan 0.000 0.427 22 A N 1.489 124.400 122.820 0.153 0.000 1.892 22 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 22 A C 2.571 180.230 177.584 0.125 0.000 1.188 22 A CA 2.446 54.569 52.037 0.143 0.000 0.631 22 A CB -1.404 17.683 19.000 0.145 0.000 0.822 22 A HN 0.520 nan 8.150 nan 0.000 0.447 23 T N 0.059 114.668 114.554 0.093 0.000 2.701 23 T HA -0.059 4.291 4.350 -0.000 0.000 0.263 23 T C 1.860 176.561 174.700 0.001 0.000 1.040 23 T CA 1.480 63.629 62.100 0.081 0.000 1.147 23 T CB -0.407 68.506 68.868 0.076 0.000 0.865 23 T HN 0.396 nan 8.240 nan 0.000 0.426 24 I N 0.140 120.652 120.570 -0.097 0.000 2.113 24 I HA -0.136 4.034 4.170 -0.000 0.000 0.238 24 I C 2.079 177.986 176.117 -0.350 0.000 1.070 24 I CA 1.637 62.761 61.300 -0.294 0.000 1.332 24 I CB -0.378 37.308 38.000 -0.523 0.000 1.044 24 I HN 0.158 nan 8.210 nan 0.000 0.402 25 F N 0.691 120.558 119.950 -0.138 0.000 2.206 25 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 25 F C 2.929 178.641 175.800 -0.147 0.000 1.090 25 F CA 1.394 59.260 58.000 -0.222 0.000 1.323 25 F CB -0.734 37.941 39.000 -0.541 0.000 1.028 25 F HN 0.117 nan 8.300 nan 0.000 0.492 26 S N -0.002 115.742 115.700 0.073 0.000 2.368 26 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 26 S C 2.393 177.011 174.600 0.030 0.000 1.029 26 S CA 1.064 59.311 58.200 0.078 0.000 0.988 26 S CB -1.462 61.818 63.200 0.133 0.000 0.838 26 S HN 0.349 nan 8.310 nan 0.000 0.462 27 G N 1.981 110.782 108.800 0.002 0.000 2.440 27 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.218 27 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.218 27 G C 1.428 176.299 174.900 -0.049 0.000 1.154 27 G CA 1.024 46.106 45.100 -0.030 0.000 0.767 27 G HN 0.567 nan 8.290 nan 0.000 0.552 28 I N 1.218 121.747 120.570 -0.068 0.000 2.226 28 I HA -0.088 4.082 4.170 -0.000 0.000 0.245 28 I C 3.107 179.199 176.117 -0.040 0.000 1.100 28 I CA 0.967 62.228 61.300 -0.065 0.000 1.374 28 I CB -0.511 37.441 38.000 -0.081 0.000 1.057 28 I HN 0.248 nan 8.210 nan 0.000 0.413 29 G N -0.053 108.732 108.800 -0.025 0.000 2.446 29 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 29 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 29 G C 1.782 176.677 174.900 -0.009 0.000 1.168 29 G CA 1.129 46.220 45.100 -0.015 0.000 0.771 29 G HN 0.344 nan 8.290 nan 0.000 0.551 30 S N 0.794 116.485 115.700 -0.015 0.000 2.355 30 S HA 0.063 4.533 4.470 -0.000 0.000 0.222 30 S C 2.825 177.406 174.600 -0.033 0.000 1.031 30 S CA 1.137 59.320 58.200 -0.029 0.000 0.993 30 S CB -0.405 62.765 63.200 -0.050 0.000 0.859 30 S HN 0.597 nan 8.310 nan 0.000 0.453 31 A N 1.702 124.500 122.820 -0.037 0.000 1.883 31 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 31 A C 2.054 179.622 177.584 -0.027 0.000 1.186 31 A CA 1.724 53.739 52.037 -0.037 0.000 0.624 31 A CB -0.468 18.507 19.000 -0.042 0.000 0.822 31 A HN 0.446 nan 8.150 nan 0.000 0.444 32 K N -1.084 119.302 120.400 -0.024 0.000 2.025 32 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 32 K C 2.226 178.822 176.600 -0.007 0.000 1.049 32 K CA 1.060 57.338 56.287 -0.015 0.000 0.933 32 K CB -0.477 32.012 32.500 -0.018 0.000 0.714 32 K HN 0.459 nan 8.250 nan 0.000 0.438 33 G N 0.819 109.617 108.800 -0.004 0.000 2.433 33 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 33 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 33 G C 1.569 176.467 174.900 -0.003 0.000 1.186 33 G CA 0.794 45.896 45.100 0.004 0.000 0.779 33 G HN 0.097 nan 8.290 nan 0.000 0.543 34 V N 1.667 121.572 119.914 -0.015 0.000 2.407 34 V HA -0.083 4.037 4.120 -0.000 0.000 0.248 34 V C 3.124 179.209 176.094 -0.015 0.000 1.055 34 V CA 1.993 64.280 62.300 -0.022 0.000 1.049 34 V CB -1.051 30.750 31.823 -0.036 0.000 0.662 34 V HN 0.452 nan 8.190 nan 0.000 0.455 35 G N -0.737 108.055 108.800 -0.013 0.000 2.459 35 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.217 35 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.217 35 G C 1.653 176.552 174.900 -0.001 0.000 1.183 35 G CA 1.258 46.353 45.100 -0.008 0.000 0.776 35 G HN 0.446 nan 8.290 nan 0.000 0.552 36 M N 0.562 120.163 119.600 0.002 0.000 2.080 36 M HA -0.109 4.371 4.480 -0.000 0.000 0.260 36 M C 2.594 178.899 176.300 0.009 0.000 1.068 36 M CA 2.208 57.513 55.300 0.007 0.000 1.109 36 M CB -0.383 32.224 32.600 0.011 0.000 1.342 36 M HN 0.234 nan 8.290 nan 0.000 0.405 37 T N 0.124 114.682 114.554 0.006 0.000 2.746 37 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 37 T C 1.692 176.395 174.700 0.005 0.000 1.039 37 T CA 1.401 63.505 62.100 0.006 0.000 1.142 37 T CB -1.029 67.839 68.868 0.000 0.000 0.866 37 T HN 0.698 nan 8.240 nan 0.000 0.444 38 G N 1.551 110.353 108.800 0.003 0.000 2.476 38 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 38 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 38 G C 1.443 176.355 174.900 0.020 0.000 1.164 38 G CA 0.976 46.082 45.100 0.011 0.000 0.768 38 G HN 0.540 nan 8.290 nan 0.000 0.560 39 E N 0.541 120.750 120.200 0.015 0.000 2.058 39 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 39 E C 2.967 179.579 176.600 0.020 0.000 0.997 39 E CA 0.876 57.286 56.400 0.017 0.000 0.801 39 E CB -0.247 29.461 29.700 0.012 0.000 0.746 39 E HN 0.422 nan 8.360 nan 0.000 0.450 40 A N 1.477 124.308 122.820 0.019 0.000 1.902 40 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 40 A C 2.393 179.993 177.584 0.027 0.000 1.181 40 A CA 1.723 53.773 52.037 0.021 0.000 0.623 40 A CB -0.644 18.368 19.000 0.019 0.000 0.818 40 A HN 0.296 nan 8.150 nan 0.000 0.443 41 A N -0.169 122.668 122.820 0.028 0.000 1.902 41 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 41 A C 2.504 180.126 177.584 0.063 0.000 1.181 41 A CA 2.023 54.084 52.037 0.040 0.000 0.623 41 A CB -0.997 18.020 19.000 0.029 0.000 0.818 41 A HN 1.036 nan 8.150 nan 0.000 0.443 42 A N -0.033 122.820 122.820 0.055 0.000 1.902 42 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 42 A C 2.523 180.132 177.584 0.041 0.000 1.181 42 A CA 2.172 54.241 52.037 0.055 0.000 0.623 42 A CB -1.081 17.943 19.000 0.040 0.000 0.818 42 A HN 1.068 nan 8.150 nan 0.000 0.443 43 A N -0.412 122.427 122.820 0.032 0.000 1.883 43 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 43 A C 2.151 179.753 177.584 0.029 0.000 1.186 43 A CA 1.834 53.886 52.037 0.026 0.000 0.624 43 A CB -0.703 18.310 19.000 0.022 0.000 0.822 43 A HN 0.791 nan 8.150 nan 0.000 0.444 44 L N -0.153 121.092 121.223 0.036 0.000 2.079 44 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 44 L C 2.345 179.242 176.870 0.046 0.000 1.081 44 L CA 2.810 57.674 54.840 0.039 0.000 0.752 44 L CB -1.013 41.072 42.059 0.043 0.000 0.896 44 L HN 0.360 nan 8.230 nan 0.000 0.433 45 T N -1.240 113.350 114.554 0.059 0.000 2.915 45 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 45 T C 1.751 176.469 174.700 0.030 0.000 1.071 45 T CA 1.529 63.666 62.100 0.062 0.000 1.132 45 T CB -0.648 68.272 68.868 0.087 0.000 0.878 45 T HN 0.710 nan 8.240 nan 0.000 0.479 46 T N 0.383 114.952 114.554 0.024 0.000 2.929 46 T HA -0.077 4.273 4.350 -0.000 0.000 0.271 46 T C 2.071 176.777 174.700 0.011 0.000 1.085 46 T CA 1.519 63.626 62.100 0.012 0.000 1.125 46 T CB -0.277 68.597 68.868 0.011 0.000 0.874 46 T HN 0.497 nan 8.240 nan 0.000 0.494 47 S N -0.118 115.592 115.700 0.016 0.000 2.670 47 S HA 0.254 4.724 4.470 -0.000 0.000 0.241 47 S C 0.823 175.434 174.600 0.018 0.000 1.077 47 S CA -0.659 57.549 58.200 0.015 0.000 0.899 47 S CB 0.049 63.258 63.200 0.015 0.000 0.835 47 S HN 0.543 nan 8.310 nan 0.000 0.481 48 Q N 1.899 121.715 119.800 0.026 0.000 2.965 48 Q HA 0.374 4.714 4.340 -0.000 0.000 0.288 48 Q C -2.324 173.704 176.000 0.045 0.000 0.974 48 Q CA -1.987 53.835 55.803 0.031 0.000 0.849 48 Q CB 1.874 30.632 28.738 0.033 0.000 1.280 48 Q HN 0.352 nan 8.270 nan 0.000 0.441 49 P HA -0.214 nan 4.420 nan 0.000 0.223 49 P C 0.929 178.274 177.300 0.075 0.000 1.151 49 P CA 1.111 64.237 63.100 0.043 0.000 0.787 49 P CB 0.363 32.059 31.700 -0.007 0.000 0.788 50 E N 1.521 121.756 120.200 0.058 0.000 2.409 50 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 50 E C 0.996 177.650 176.600 0.090 0.000 1.024 50 E CA 0.952 57.391 56.400 0.065 0.000 0.861 50 E CB -0.562 29.160 29.700 0.038 0.000 0.788 50 E HN 0.289 nan 8.360 nan 0.000 0.521 51 K N 0.068 120.525 120.400 0.096 0.000 2.437 51 K HA 0.102 4.422 4.320 -0.000 0.000 0.198 51 K C 1.134 177.794 176.600 0.100 0.000 1.024 51 K CA -0.273 56.060 56.287 0.077 0.000 1.148 51 K CB -0.204 32.328 32.500 0.053 0.000 0.860 51 K HN 0.005 nan 8.250 nan 0.000 0.515 52 F N 1.649 121.597 119.950 -0.003 0.000 2.065 52 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 52 F C 2.053 177.849 175.800 -0.007 0.000 1.112 52 F CA 2.097 60.094 58.000 -0.005 0.000 1.212 52 F CB -0.705 38.291 39.000 -0.007 0.000 0.975 52 F HN 0.074 nan 8.300 nan 0.000 0.476 53 G N -0.289 108.413 108.800 -0.164 0.000 2.440 53 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 53 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 53 G C 1.523 176.285 174.900 -0.231 0.000 1.154 53 G CA 0.826 45.767 45.100 -0.265 0.000 0.767 53 G HN 0.406 nan 8.290 nan 0.000 0.552 54 Q N 0.310 120.034 119.800 -0.127 0.000 2.079 54 Q HA 0.007 4.347 4.340 -0.000 0.000 0.200 54 Q C 3.032 178.967 176.000 -0.109 0.000 0.974 54 Q CA 1.311 57.059 55.803 -0.092 0.000 0.840 54 Q CB -0.541 28.172 28.738 -0.042 0.000 0.898 54 Q HN 0.460 nan 8.270 nan 0.000 0.430 55 A N 0.896 123.643 122.820 -0.123 0.000 1.933 55 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 55 A C 2.114 179.594 177.584 -0.173 0.000 1.175 55 A CA 1.143 53.115 52.037 -0.108 0.000 0.628 55 A CB -0.585 18.380 19.000 -0.058 0.000 0.814 55 A HN 0.300 nan 8.150 nan 0.000 0.444 56 L N 0.016 121.039 121.223 -0.333 0.000 2.046 56 L HA -0.115 4.224 4.340 -0.000 0.000 0.208 56 L C 2.273 179.023 176.870 -0.200 0.000 1.077 56 L CA 1.661 56.292 54.840 -0.348 0.000 0.747 56 L CB -0.553 41.151 42.059 -0.591 0.000 0.896 56 L HN 0.454 nan 8.230 nan 0.000 0.432 57 I N -1.240 119.227 120.570 -0.171 0.000 2.163 57 I HA -0.365 3.805 4.170 -0.000 0.000 0.243 57 I C 2.407 178.476 176.117 -0.080 0.000 1.085 57 I CA 1.392 62.625 61.300 -0.111 0.000 1.347 57 I CB -0.368 37.578 38.000 -0.090 0.000 1.044 57 I HN 0.234 nan 8.210 nan 0.000 0.408 58 L N -0.010 121.172 121.223 -0.068 0.000 2.042 58 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 58 L C 2.690 179.537 176.870 -0.038 0.000 1.076 58 L CA 1.488 56.305 54.840 -0.037 0.000 0.749 58 L CB -0.561 41.486 42.059 -0.020 0.000 0.893 58 L HN 0.375 nan 8.230 nan 0.000 0.432 59 Q N 0.056 119.822 119.800 -0.057 0.000 2.224 59 Q HA -0.179 4.161 4.340 -0.000 0.000 0.203 59 Q C 2.270 178.237 176.000 -0.055 0.000 0.970 59 Q CA 1.082 56.854 55.803 -0.050 0.000 0.865 59 Q CB 0.074 28.777 28.738 -0.059 0.000 0.922 59 Q HN 0.563 nan 8.270 nan 0.000 0.445 60 L N 0.013 121.195 121.223 -0.070 0.000 2.217 60 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 60 L C 2.039 178.868 176.870 -0.068 0.000 1.107 60 L CA 0.032 54.826 54.840 -0.075 0.000 0.783 60 L CB -0.292 41.715 42.059 -0.086 0.000 0.919 60 L HN 0.261 nan 8.230 nan 0.000 0.442 61 L N 0.624 121.818 121.223 -0.048 0.000 1.990 61 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 61 L C -0.279 176.573 176.870 -0.029 0.000 1.072 61 L CA 2.282 57.103 54.840 -0.032 0.000 0.755 61 L CB -2.258 39.797 42.059 -0.006 0.000 0.889 61 L HN 0.192 nan 8.230 nan 0.000 0.432 62 P HA -0.004 nan 4.420 nan 0.000 0.242 62 P C 1.392 178.664 177.300 -0.046 0.000 1.197 62 P CA 1.044 64.137 63.100 -0.011 0.000 0.765 62 P CB -0.216 31.485 31.700 0.002 0.000 0.936 63 G N -0.131 108.623 108.800 -0.077 0.000 2.712 63 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.212 63 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.212 63 G C 1.366 176.159 174.900 -0.179 0.000 1.142 63 G CA 0.972 46.007 45.100 -0.109 0.000 0.789 63 G HN 0.332 nan 8.290 nan 0.000 0.535 64 T N -1.249 113.166 114.554 -0.231 0.000 2.904 64 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 64 T C 2.194 176.495 174.700 -0.664 0.000 1.059 64 T CA 1.295 63.107 62.100 -0.480 0.000 1.137 64 T CB -0.164 68.409 68.868 -0.492 0.000 0.879 64 T HN 0.218 nan 8.240 nan 0.000 0.467 65 Q N 1.611 121.237 119.800 -0.289 0.000 2.096 65 Q HA 0.025 4.365 4.340 -0.000 0.000 0.208 65 Q C 2.649 178.628 176.000 -0.034 0.000 0.993 65 Q CA 2.174 57.945 55.803 -0.054 0.000 0.862 65 Q CB -1.188 27.590 28.738 0.066 0.000 0.915 65 Q HN 0.703 nan 8.270 nan 0.000 0.416 66 G N -0.360 108.399 108.800 -0.069 0.000 2.432 66 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 66 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 66 G C 1.276 176.177 174.900 0.002 0.000 1.135 66 G CA 0.620 45.711 45.100 -0.016 0.000 0.767 66 G HN 0.261 nan 8.290 nan 0.000 0.550 67 L N -0.999 120.143 121.223 -0.134 0.000 2.056 67 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 67 L C 2.655 179.555 176.870 0.050 0.000 1.078 67 L CA 0.844 55.624 54.840 -0.099 0.000 0.749 67 L CB -0.506 41.402 42.059 -0.252 0.000 0.901 67 L HN 0.268 nan 8.230 nan 0.000 0.433 68 Y N -0.061 120.239 120.300 0.000 0.000 2.128 68 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 68 Y C 2.658 178.734 175.900 0.294 0.000 1.154 68 Y CA 0.601 58.698 58.100 -0.005 0.000 1.149 68 Y CB -0.788 37.632 38.460 -0.066 0.000 0.976 68 Y HN 0.203 nan 8.280 nan 0.000 0.505 69 G N -0.128 108.905 108.800 0.389 0.000 2.440 69 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 69 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 69 G C 1.479 176.558 174.900 0.299 0.000 1.154 69 G CA 0.910 46.200 45.100 0.317 0.000 0.767 69 G HN 0.430 nan 8.290 nan 0.000 0.552 70 F N 1.286 121.322 119.950 0.144 0.000 2.095 70 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 70 F C 2.712 178.637 175.800 0.207 0.000 1.104 70 F CA 1.640 59.713 58.000 0.121 0.000 1.232 70 F CB -0.336 38.688 39.000 0.039 0.000 0.987 70 F HN 0.010 nan 8.300 nan 0.000 0.475 71 V N 0.763 120.886 119.914 0.348 0.000 2.287 71 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 71 V C 2.481 178.786 176.094 0.351 0.000 1.053 71 V CA 1.703 64.219 62.300 0.361 0.000 1.027 71 V CB -0.701 31.430 31.823 0.513 0.000 0.646 71 V HN 0.334 nan 8.190 nan 0.000 0.447 72 I N 0.583 121.391 120.570 0.397 0.000 2.163 72 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 72 I C 2.725 178.920 176.117 0.130 0.000 1.085 72 I CA 2.043 63.494 61.300 0.252 0.000 1.347 72 I CB -1.688 36.462 38.000 0.250 0.000 1.044 72 I HN 0.323 nan 8.210 nan 0.000 0.408 73 A N 0.337 123.210 122.820 0.087 0.000 1.908 73 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 73 A C 2.318 179.888 177.584 -0.023 0.000 1.181 73 A CA 1.639 53.679 52.037 0.005 0.000 0.627 73 A CB -1.141 17.832 19.000 -0.043 0.000 0.818 73 A HN 0.379 nan 8.150 nan 0.000 0.445 74 F N 0.188 119.996 119.950 -0.236 0.000 2.186 74 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 74 F C 1.867 177.671 175.800 0.008 0.000 1.090 74 F CA 1.356 59.249 58.000 -0.178 0.000 1.307 74 F CB -0.167 38.638 39.000 -0.325 0.000 1.019 74 F HN 0.131 nan 8.300 nan 0.000 0.489 75 L N -0.349 120.920 121.223 0.075 0.000 2.093 75 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 75 L C 2.369 179.174 176.870 -0.108 0.000 1.085 75 L CA 1.203 56.036 54.840 -0.012 0.000 0.755 75 L CB -0.600 41.465 42.059 0.010 0.000 0.904 75 L HN 0.122 nan 8.230 nan 0.000 0.435 76 I N -1.071 119.441 120.570 -0.097 0.000 2.179 76 I HA -0.342 3.828 4.170 -0.000 0.000 0.242 76 I C 2.464 178.381 176.117 -0.334 0.000 1.088 76 I CA 1.412 62.562 61.300 -0.251 0.000 1.357 76 I CB -0.365 37.491 38.000 -0.241 0.000 1.051 76 I HN 0.141 nan 8.210 nan 0.000 0.409 77 F N 2.337 122.052 119.950 -0.391 0.000 2.091 77 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 77 F C 2.293 177.842 175.800 -0.418 0.000 1.103 77 F CA 2.067 59.820 58.000 -0.412 0.000 1.228 77 F CB -0.358 38.368 39.000 -0.458 0.000 0.984 77 F HN 0.071 nan 8.300 nan 0.000 0.477 78 I N -2.002 118.265 120.570 -0.505 0.000 3.176 78 I HA -0.086 4.084 4.170 -0.000 0.000 0.275 78 I C 0.926 176.846 176.117 -0.329 0.000 1.298 78 I CA 1.159 62.176 61.300 -0.471 0.000 1.445 78 I CB -0.639 37.145 38.000 -0.359 0.000 1.075 78 I HN 0.121 nan 8.210 nan 0.000 0.482 79 N N 1.009 119.533 118.700 -0.294 0.000 2.251 79 N HA 0.214 4.954 4.740 -0.000 0.000 0.217 79 N C 0.584 175.970 175.510 -0.207 0.000 1.124 79 N CA -0.144 52.806 53.050 -0.167 0.000 0.843 79 N CB 0.686 39.172 38.487 -0.001 0.000 1.024 79 N HN 0.220 nan 8.380 nan 0.000 0.501 80 L N 0.286 121.297 121.223 -0.353 0.000 2.636 80 L HA 0.429 4.769 4.340 -0.000 0.000 0.163 80 L C 1.167 177.922 176.870 -0.192 0.000 1.052 80 L CA 0.677 55.321 54.840 -0.327 0.000 1.170 80 L CB -0.554 41.255 42.059 -0.416 0.000 1.864 80 L HN 0.288 nan 8.230 nan 0.000 0.472 81 G N -2.101 106.596 108.800 -0.171 0.000 2.435 81 G HA2 0.132 4.092 3.960 -0.000 0.000 0.603 81 G HA3 0.132 4.092 3.960 -0.000 0.000 0.603 81 G C -0.039 174.817 174.900 -0.072 0.000 1.496 81 G CA -0.020 45.016 45.100 -0.106 0.000 0.896 81 G HN 0.756 nan 8.290 nan 0.000 0.657 82 S N -0.488 115.176 115.700 -0.061 0.000 2.558 82 S HA 0.067 4.537 4.470 -0.000 0.000 0.217 82 S C 1.335 175.916 174.600 -0.031 0.000 0.975 82 S CA 1.270 59.443 58.200 -0.044 0.000 0.912 82 S CB 0.151 63.326 63.200 -0.042 0.000 0.776 82 S HN 0.868 nan 8.310 nan 0.000 0.526 83 D N 0.702 121.086 120.400 -0.026 0.000 2.336 83 D HA 0.079 4.719 4.640 -0.000 0.000 0.229 83 D C 0.560 176.858 176.300 -0.004 0.000 1.061 83 D CA -0.208 53.782 54.000 -0.017 0.000 0.875 83 D CB -0.426 40.364 40.800 -0.017 0.000 0.904 83 D HN 0.417 nan 8.370 nan 0.000 0.525 84 M N 1.912 121.517 119.600 0.008 0.000 2.238 84 M HA 0.059 4.539 4.480 -0.000 0.000 0.350 84 M C 0.194 176.521 176.300 0.045 0.000 1.321 84 M CA -0.196 55.130 55.300 0.043 0.000 1.097 84 M CB 0.705 33.349 32.600 0.073 0.000 1.713 84 M HN 0.029 nan 8.290 nan 0.000 0.455 85 S N 3.445 119.171 115.700 0.045 0.000 2.632 85 S HA 0.207 4.677 4.470 -0.000 0.000 0.267 85 S C 0.898 175.542 174.600 0.074 0.000 1.276 85 S CA -1.066 57.156 58.200 0.038 0.000 0.998 85 S CB 1.303 64.510 63.200 0.011 0.000 0.953 85 S HN 0.642 nan 8.310 nan 0.000 0.547 86 V N 1.814 121.772 119.914 0.072 0.000 2.407 86 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 86 V C 2.505 178.594 176.094 -0.009 0.000 1.055 86 V CA 1.707 64.066 62.300 0.098 0.000 1.049 86 V CB -0.895 30.984 31.823 0.094 0.000 0.662 86 V HN 0.795 nan 8.190 nan 0.000 0.455 87 V N -0.363 119.533 119.914 -0.030 0.000 2.287 87 V HA -0.386 3.734 4.120 -0.000 0.000 0.248 87 V C 2.417 178.472 176.094 -0.065 0.000 1.053 87 V CA 2.598 64.859 62.300 -0.065 0.000 1.027 87 V CB -0.637 31.151 31.823 -0.057 0.000 0.646 87 V HN 0.613 nan 8.190 nan 0.000 0.447 88 Q N -0.253 119.529 119.800 -0.031 0.000 2.084 88 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 88 Q C 2.275 178.310 176.000 0.058 0.000 0.978 88 Q CA 1.918 57.690 55.803 -0.051 0.000 0.844 88 Q CB -0.507 28.233 28.738 0.003 0.000 0.898 88 Q HN 0.671 nan 8.270 nan 0.000 0.426 89 G N 1.076 109.993 108.800 0.195 0.000 2.446 89 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 89 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 89 G C 1.380 176.423 174.900 0.240 0.000 1.168 89 G CA 0.915 46.223 45.100 0.346 0.000 0.771 89 G HN 0.326 nan 8.290 nan 0.000 0.551 90 L N 0.425 121.641 121.223 -0.011 0.000 2.083 90 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 90 L C 2.751 179.591 176.870 -0.050 0.000 1.083 90 L CA 0.857 55.616 54.840 -0.135 0.000 0.752 90 L CB -0.458 41.429 42.059 -0.285 0.000 0.899 90 L HN 0.141 nan 8.230 nan 0.000 0.433 91 N N 0.108 118.755 118.700 -0.089 0.000 2.104 91 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 91 N C 1.805 177.236 175.510 -0.132 0.000 1.024 91 N CA 1.502 54.457 53.050 -0.158 0.000 0.853 91 N CB -0.438 37.881 38.487 -0.280 0.000 1.008 91 N HN 0.256 nan 8.380 nan 0.000 0.424 92 F N 0.520 120.471 119.950 0.003 0.000 2.134 92 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 92 F C 2.190 178.018 175.800 0.047 0.000 1.097 92 F CA 0.300 58.311 58.000 0.018 0.000 1.264 92 F CB -0.253 38.764 39.000 0.028 0.000 1.001 92 F HN 0.023 nan 8.300 nan 0.000 0.479 93 L N 0.527 121.901 121.223 0.250 0.000 2.046 93 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 93 L C 2.441 179.397 176.870 0.143 0.000 1.077 93 L CA 2.127 57.087 54.840 0.200 0.000 0.747 93 L CB -1.477 40.697 42.059 0.191 0.000 0.896 93 L HN 0.102 nan 8.230 nan 0.000 0.432 94 G N -1.104 107.745 108.800 0.082 0.000 2.421 94 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 94 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 94 G C 1.620 176.564 174.900 0.072 0.000 1.171 94 G CA 0.870 46.003 45.100 0.055 0.000 0.775 94 G HN 0.635 nan 8.290 nan 0.000 0.543 95 A N 1.137 123.996 122.820 0.064 0.000 1.978 95 A HA -0.063 4.256 4.320 -0.000 0.000 0.220 95 A C 2.698 180.347 177.584 0.108 0.000 1.170 95 A CA 2.643 54.719 52.037 0.064 0.000 0.636 95 A CB -0.642 18.389 19.000 0.052 0.000 0.810 95 A HN 0.818 nan 8.150 nan 0.000 0.448 96 S N -0.410 115.377 115.700 0.146 0.000 2.461 96 S HA 0.036 4.506 4.470 -0.000 0.000 0.228 96 S C 1.802 176.503 174.600 0.168 0.000 1.005 96 S CA 0.924 59.219 58.200 0.159 0.000 0.942 96 S CB -0.606 62.697 63.200 0.172 0.000 0.776 96 S HN 0.472 nan 8.310 nan 0.000 0.514 97 L N 1.339 122.674 121.223 0.185 0.000 2.017 97 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 97 L C -0.506 176.527 176.870 0.273 0.000 1.073 97 L CA 1.248 56.248 54.840 0.265 0.000 0.745 97 L CB -1.935 40.273 42.059 0.249 0.000 0.894 97 L HN 0.254 nan 8.230 nan 0.000 0.432 98 P HA -0.225 nan 4.420 nan 0.000 0.214 98 P C 1.780 179.205 177.300 0.209 0.000 1.163 98 P CA 1.438 64.650 63.100 0.187 0.000 0.889 98 P CB 0.029 31.807 31.700 0.130 0.000 0.790 99 I N -0.557 120.130 120.570 0.196 0.000 2.315 99 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 99 I C 2.027 178.254 176.117 0.183 0.000 1.117 99 I CA 1.085 62.524 61.300 0.232 0.000 1.404 99 I CB -1.287 36.891 38.000 0.297 0.000 1.071 99 I HN -0.170 nan 8.210 nan 0.000 0.419 100 A N -0.012 122.868 122.820 0.100 0.000 1.865 100 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 100 A C 2.161 179.599 177.584 -0.243 0.000 1.191 100 A CA 2.323 54.299 52.037 -0.102 0.000 0.623 100 A CB -1.229 17.591 19.000 -0.300 0.000 0.826 100 A HN 0.451 nan 8.150 nan 0.000 0.444 101 F N 0.013 120.065 119.950 0.169 0.000 2.446 101 F HA -0.017 4.510 4.527 -0.000 0.000 0.292 101 F C 2.879 178.883 175.800 0.340 0.000 1.096 101 F CA 1.325 59.458 58.000 0.221 0.000 1.438 101 F CB -0.521 38.568 39.000 0.149 0.000 1.107 101 F HN 0.329 nan 8.300 nan 0.000 0.546 102 T N -2.095 112.692 114.554 0.388 0.000 2.788 102 T HA -0.082 4.267 4.350 -0.000 0.000 0.268 102 T C 2.333 177.220 174.700 0.313 0.000 1.044 102 T CA 1.243 63.546 62.100 0.338 0.000 1.139 102 T CB -1.195 67.838 68.868 0.275 0.000 0.867 102 T HN 0.280 nan 8.240 nan 0.000 0.454 103 G N 1.822 110.778 108.800 0.260 0.000 2.433 103 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 103 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 103 G C 1.439 176.433 174.900 0.157 0.000 1.186 103 G CA 1.002 46.231 45.100 0.214 0.000 0.779 103 G HN 0.484 nan 8.290 nan 0.000 0.543 104 L N -0.261 121.032 121.223 0.117 0.000 1.971 104 L HA 0.003 4.342 4.340 -0.000 0.000 0.215 104 L C 2.618 179.444 176.870 -0.073 0.000 1.072 104 L CA 1.932 56.761 54.840 -0.019 0.000 0.758 104 L CB -0.707 41.284 42.059 -0.113 0.000 0.889 104 L HN 0.224 nan 8.230 nan 0.000 0.433 105 F N -0.407 119.638 119.950 0.159 0.000 2.187 105 F HA -0.116 4.411 4.527 -0.000 0.000 0.295 105 F C 2.815 178.685 175.800 0.117 0.000 1.091 105 F CA 1.288 59.366 58.000 0.130 0.000 1.308 105 F CB -0.982 38.090 39.000 0.121 0.000 1.030 105 F HN 0.294 nan 8.300 nan 0.000 0.487 106 S N -0.015 115.871 115.700 0.310 0.000 2.383 106 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 106 S C 2.395 177.099 174.600 0.173 0.000 1.026 106 S CA 1.071 59.418 58.200 0.245 0.000 0.981 106 S CB -1.423 61.943 63.200 0.276 0.000 0.818 106 S HN 0.343 nan 8.310 nan 0.000 0.472 107 G N 2.188 111.070 108.800 0.137 0.000 2.491 107 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 107 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 107 G C 1.417 176.355 174.900 0.062 0.000 1.180 107 G CA 1.143 46.291 45.100 0.080 0.000 0.774 107 G HN 0.561 nan 8.290 nan 0.000 0.562 108 I N 1.453 122.056 120.570 0.054 0.000 2.127 108 I HA -0.215 3.955 4.170 -0.000 0.000 0.241 108 I C 3.329 179.490 176.117 0.074 0.000 1.075 108 I CA 1.212 62.540 61.300 0.047 0.000 1.334 108 I CB -0.272 37.744 38.000 0.027 0.000 1.040 108 I HN 0.255 nan 8.210 nan 0.000 0.405 109 A N -0.214 122.673 122.820 0.111 0.000 1.902 109 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 109 A C 2.307 179.948 177.584 0.094 0.000 1.181 109 A CA 1.951 54.053 52.037 0.108 0.000 0.623 109 A CB -0.752 18.327 19.000 0.132 0.000 0.818 109 A HN 0.524 nan 8.150 nan 0.000 0.443 110 Q N -0.753 119.109 119.800 0.103 0.000 2.124 110 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 110 Q C 2.055 178.094 176.000 0.064 0.000 0.977 110 Q CA 1.434 57.292 55.803 0.092 0.000 0.850 110 Q CB -0.501 28.294 28.738 0.094 0.000 0.901 110 Q HN 0.611 nan 8.270 nan 0.000 0.429 111 G N 0.911 109.743 108.800 0.052 0.000 2.440 111 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 111 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 111 G C 1.289 176.210 174.900 0.036 0.000 1.154 111 G CA 0.962 46.082 45.100 0.035 0.000 0.767 111 G HN 0.294 nan 8.290 nan 0.000 0.552 112 K N -0.173 120.252 120.400 0.041 0.000 2.057 112 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 112 K C 2.604 179.225 176.600 0.034 0.000 1.049 112 K CA 1.214 57.522 56.287 0.035 0.000 0.931 112 K CB -0.231 32.290 32.500 0.036 0.000 0.714 112 K HN 0.250 nan 8.250 nan 0.000 0.440 113 V N 1.128 121.070 119.914 0.047 0.000 2.307 113 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 113 V C 2.336 178.471 176.094 0.067 0.000 1.045 113 V CA 1.941 64.274 62.300 0.056 0.000 1.024 113 V CB -0.766 31.107 31.823 0.084 0.000 0.651 113 V HN 0.335 nan 8.190 nan 0.000 0.449 114 A N 0.391 123.248 122.820 0.061 0.000 1.883 114 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 114 A C 2.461 180.069 177.584 0.040 0.000 1.186 114 A CA 2.300 54.367 52.037 0.051 0.000 0.624 114 A CB -0.921 18.099 19.000 0.032 0.000 0.822 114 A HN 0.585 nan 8.150 nan 0.000 0.444 115 A N -0.132 122.707 122.820 0.032 0.000 1.908 115 A HA 0.084 4.403 4.320 -0.000 0.000 0.218 115 A C 2.521 180.122 177.584 0.029 0.000 1.181 115 A CA 2.368 54.421 52.037 0.026 0.000 0.627 115 A CB -1.089 17.923 19.000 0.021 0.000 0.818 115 A HN 1.159 nan 8.150 nan 0.000 0.445 116 A N -0.578 122.260 122.820 0.030 0.000 1.933 116 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 116 A C 2.405 180.018 177.584 0.049 0.000 1.175 116 A CA 1.890 53.943 52.037 0.027 0.000 0.628 116 A CB -1.391 17.613 19.000 0.007 0.000 0.814 116 A HN 0.812 nan 8.150 nan 0.000 0.444 117 G N 0.008 108.852 108.800 0.074 0.000 2.462 117 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 117 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 117 G C 1.339 176.279 174.900 0.066 0.000 1.121 117 G CA 1.016 46.174 45.100 0.097 0.000 0.758 117 G HN 0.398 nan 8.290 nan 0.000 0.559 118 I N 0.513 121.110 120.570 0.045 0.000 2.335 118 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 118 I C 2.670 178.810 176.117 0.039 0.000 1.129 118 I CA 1.092 62.413 61.300 0.035 0.000 1.402 118 I CB -0.632 37.384 38.000 0.027 0.000 1.069 118 I HN 0.226 nan 8.210 nan 0.000 0.424 119 Q N 0.225 120.049 119.800 0.040 0.000 2.245 119 Q HA -0.003 4.337 4.340 -0.000 0.000 0.201 119 Q C 2.358 178.387 176.000 0.047 0.000 0.955 119 Q CA 0.875 56.700 55.803 0.038 0.000 0.870 119 Q CB 0.087 28.842 28.738 0.029 0.000 0.945 119 Q HN 0.530 nan 8.270 nan 0.000 0.461 120 I N 0.245 120.853 120.570 0.064 0.000 2.179 120 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 120 I C 2.202 178.364 176.117 0.074 0.000 1.088 120 I CA 0.645 61.994 61.300 0.081 0.000 1.357 120 I CB -0.339 37.730 38.000 0.115 0.000 1.051 120 I HN 0.160 nan 8.210 nan 0.000 0.409 121 L N 1.258 122.517 121.223 0.061 0.000 2.043 121 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 121 L C 2.568 179.464 176.870 0.044 0.000 1.075 121 L CA 2.214 57.082 54.840 0.047 0.000 0.752 121 L CB -0.866 41.214 42.059 0.033 0.000 0.891 121 L HN 0.234 nan 8.230 nan 0.000 0.432 122 A N -1.195 121.650 122.820 0.042 0.000 1.877 122 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 122 A C 2.288 179.895 177.584 0.039 0.000 1.186 122 A CA 1.786 53.845 52.037 0.037 0.000 0.620 122 A CB -0.330 18.689 19.000 0.033 0.000 0.822 122 A HN 0.410 nan 8.150 nan 0.000 0.443 123 K N -1.093 119.334 120.400 0.044 0.000 2.244 123 K HA 0.115 4.435 4.320 -0.000 0.000 0.200 123 K C -0.094 176.542 176.600 0.061 0.000 1.052 123 K CA 0.587 56.901 56.287 0.045 0.000 0.980 123 K CB 0.358 32.881 32.500 0.039 0.000 0.838 123 K HN 0.233 nan 8.250 nan 0.000 0.481 124 K N 1.276 121.726 120.400 0.082 0.000 3.029 124 K HA 0.203 4.523 4.320 -0.000 0.000 0.169 124 K C -2.358 174.314 176.600 0.119 0.000 1.090 124 K CA -1.307 55.060 56.287 0.133 0.000 0.883 124 K CB 1.631 34.249 32.500 0.196 0.000 1.080 124 K HN -0.139 nan 8.250 nan 0.000 0.613 125 P HA -0.229 nan 4.420 nan 0.000 0.219 125 P C 1.041 178.341 177.300 -0.000 0.000 1.146 125 P CA 1.332 64.452 63.100 0.033 0.000 0.808 125 P CB 0.328 32.040 31.700 0.020 0.000 0.779 126 E N -0.498 119.678 120.200 -0.040 0.000 2.418 126 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 126 E C 0.871 177.298 176.600 -0.288 0.000 1.026 126 E CA 1.053 57.355 56.400 -0.165 0.000 0.862 126 E CB -1.029 28.541 29.700 -0.217 0.000 0.799 126 E HN 0.448 nan 8.360 nan 0.000 0.518 127 H N -0.125 118.944 119.070 -0.001 0.000 2.505 127 H HA 0.435 4.992 4.556 0.000 0.000 0.286 127 H C 1.414 176.734 175.328 -0.013 0.000 1.072 127 H CA 0.398 56.441 56.048 -0.007 0.000 1.141 127 H CB 0.735 30.502 29.762 0.007 0.000 1.550 127 H HN 0.281 nan 8.280 nan 0.000 0.547 128 A N 0.654 123.509 122.820 0.059 0.000 1.978 128 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 128 A C 2.384 179.971 177.584 0.005 0.000 1.170 128 A CA 1.951 54.008 52.037 0.034 0.000 0.636 128 A CB -0.658 18.347 19.000 0.009 0.000 0.810 128 A HN 0.276 nan 8.150 nan 0.000 0.448 129 T N 0.098 114.641 114.554 -0.018 0.000 2.737 129 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 129 T C 1.848 176.492 174.700 -0.093 0.000 1.040 129 T CA 1.813 63.884 62.100 -0.048 0.000 1.142 129 T CB -0.232 68.605 68.868 -0.051 0.000 0.861 129 T HN 0.604 nan 8.240 nan 0.000 0.456 130 K N 0.523 120.863 120.400 -0.100 0.000 2.063 130 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 130 K C 2.682 179.069 176.600 -0.356 0.000 1.048 130 K CA 1.261 57.378 56.287 -0.284 0.000 0.928 130 K CB -0.528 31.862 32.500 -0.183 0.000 0.713 130 K HN 0.402 nan 8.250 nan 0.000 0.442 131 G N 1.509 110.284 108.800 -0.042 0.000 2.418 131 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 131 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 131 G C 1.514 176.452 174.900 0.064 0.000 1.158 131 G CA 0.741 45.913 45.100 0.120 0.000 0.771 131 G HN 0.141 nan 8.290 nan 0.000 0.545 132 I N 0.519 121.083 120.570 -0.010 0.000 2.179 132 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 132 I C 2.677 178.779 176.117 -0.025 0.000 1.088 132 I CA 0.883 62.175 61.300 -0.013 0.000 1.357 132 I CB -0.212 37.769 38.000 -0.032 0.000 1.051 132 I HN 0.147 nan 8.210 nan 0.000 0.409 133 I N 0.115 120.620 120.570 -0.109 0.000 2.163 133 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 133 I C 2.423 178.514 176.117 -0.043 0.000 1.085 133 I CA 1.768 62.991 61.300 -0.129 0.000 1.347 133 I CB -0.452 37.410 38.000 -0.231 0.000 1.044 133 I HN 0.098 nan 8.210 nan 0.000 0.408 134 F N 0.832 120.796 119.950 0.024 0.000 2.091 134 F HA -0.315 4.213 4.527 0.000 0.000 0.299 134 F C 2.690 178.512 175.800 0.038 0.000 1.103 134 F CA 1.031 59.049 58.000 0.031 0.000 1.228 134 F CB -0.492 38.524 39.000 0.026 0.000 0.984 134 F HN 0.060 nan 8.300 nan 0.000 0.477 135 A N 0.100 123.054 122.820 0.223 0.000 1.898 135 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 135 A C 2.324 179.971 177.584 0.106 0.000 1.181 135 A CA 1.528 53.648 52.037 0.139 0.000 0.620 135 A CB -1.216 17.842 19.000 0.097 0.000 0.819 135 A HN 0.332 nan 8.150 nan 0.000 0.442 136 A N -0.771 122.094 122.820 0.074 0.000 1.978 136 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 136 A C 2.075 179.693 177.584 0.057 0.000 1.170 136 A CA 1.952 54.017 52.037 0.047 0.000 0.636 136 A CB -0.508 18.500 19.000 0.015 0.000 0.810 136 A HN 0.434 nan 8.150 nan 0.000 0.448 137 M N -0.358 119.297 119.600 0.092 0.000 2.279 137 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 137 M C 2.003 178.389 176.300 0.143 0.000 1.062 137 M CA 1.110 56.474 55.300 0.106 0.000 1.099 137 M CB -1.303 31.392 32.600 0.159 0.000 1.394 137 M HN 0.258 nan 8.290 nan 0.000 0.426 138 V N -0.298 119.721 119.914 0.175 0.000 2.667 138 V HA -0.174 3.946 4.120 -0.000 0.000 0.252 138 V C 2.307 178.512 176.094 0.186 0.000 1.065 138 V CA 1.478 63.931 62.300 0.254 0.000 1.083 138 V CB -0.808 31.139 31.823 0.206 0.000 0.692 138 V HN 0.336 nan 8.190 nan 0.000 0.468 139 E N 1.137 121.391 120.200 0.089 0.000 2.130 139 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 139 E C 2.114 178.689 176.600 -0.042 0.000 0.998 139 E CA 2.057 58.495 56.400 0.064 0.000 0.806 139 E CB -0.581 29.152 29.700 0.054 0.000 0.738 139 E HN 0.629 nan 8.360 nan 0.000 0.459 140 T N -0.274 114.137 114.554 -0.238 0.000 2.653 140 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 140 T C 1.468 175.854 174.700 -0.524 0.000 1.037 140 T CA 2.106 63.902 62.100 -0.508 0.000 1.159 140 T CB -0.694 67.618 68.868 -0.927 0.000 0.859 140 T HN 0.374 nan 8.240 nan 0.000 0.449 141 Y N 0.971 121.320 120.300 0.083 0.000 2.395 141 Y HA 0.289 4.840 4.550 0.000 0.000 0.293 141 Y C 2.697 178.665 175.900 0.114 0.000 1.123 141 Y CA 0.233 58.387 58.100 0.090 0.000 1.227 141 Y CB -0.525 37.990 38.460 0.092 0.000 1.012 141 Y HN 0.213 nan 8.280 nan 0.000 0.552 142 A N 0.504 123.443 122.820 0.198 0.000 1.898 142 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 142 A C 2.142 179.753 177.584 0.045 0.000 1.181 142 A CA 1.449 53.612 52.037 0.210 0.000 0.620 142 A CB -0.914 18.283 19.000 0.328 0.000 0.819 142 A HN 0.464 nan 8.150 nan 0.000 0.442 143 I N -0.222 120.306 120.570 -0.070 0.000 2.179 143 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 143 I C 2.384 178.483 176.117 -0.031 0.000 1.088 143 I CA 1.105 62.296 61.300 -0.182 0.000 1.357 143 I CB -0.337 37.567 38.000 -0.160 0.000 1.051 143 I HN 0.291 nan 8.210 nan 0.000 0.409 144 L N 0.326 121.543 121.223 -0.010 0.000 2.012 144 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 144 L C 2.719 179.637 176.870 0.080 0.000 1.073 144 L CA 1.711 56.573 54.840 0.036 0.000 0.748 144 L CB -1.378 40.717 42.059 0.061 0.000 0.891 144 L HN 0.348 nan 8.230 nan 0.000 0.431 145 G N -0.200 108.674 108.800 0.124 0.000 2.446 145 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.217 145 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.217 145 G C 1.486 176.479 174.900 0.154 0.000 1.168 145 G CA 0.872 46.064 45.100 0.154 0.000 0.771 145 G HN 0.309 nan 8.290 nan 0.000 0.551 146 F N 1.246 121.180 119.950 -0.026 0.000 2.102 146 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 146 F C 2.701 178.515 175.800 0.023 0.000 1.105 146 F CA 1.518 59.490 58.000 -0.047 0.000 1.239 146 F CB -0.380 38.416 39.000 -0.340 0.000 0.991 146 F HN 0.011 nan 8.300 nan 0.000 0.474 147 V N 0.661 120.545 119.914 -0.051 0.000 2.343 147 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 147 V C 2.493 178.564 176.094 -0.038 0.000 1.051 147 V CA 1.572 63.809 62.300 -0.105 0.000 1.036 147 V CB -0.647 31.157 31.823 -0.030 0.000 0.654 147 V HN 0.312 nan 8.190 nan 0.000 0.451 148 I N 0.008 120.579 120.570 0.001 0.000 2.179 148 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 148 I C 2.632 178.755 176.117 0.010 0.000 1.088 148 I CA 1.642 62.954 61.300 0.019 0.000 1.357 148 I CB -1.419 36.604 38.000 0.039 0.000 1.051 148 I HN 0.279 nan 8.210 nan 0.000 0.409 149 S N 0.747 116.452 115.700 0.008 0.000 2.365 149 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 149 S C 1.961 176.534 174.600 -0.045 0.000 1.039 149 S CA 1.471 59.675 58.200 0.005 0.000 1.033 149 S CB -0.577 62.651 63.200 0.046 0.000 0.887 149 S HN 0.390 nan 8.310 nan 0.000 0.447 150 F N 2.069 121.838 119.950 -0.300 0.000 2.069 150 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 150 F C 1.932 177.641 175.800 -0.151 0.000 1.113 150 F CA 1.460 59.274 58.000 -0.310 0.000 1.214 150 F CB -0.380 38.306 39.000 -0.524 0.000 0.978 150 F HN 0.108 nan 8.300 nan 0.000 0.474 151 L N -0.286 120.988 121.223 0.085 0.000 2.042 151 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 151 L C 2.483 179.311 176.870 -0.070 0.000 1.076 151 L CA 1.305 56.160 54.840 0.024 0.000 0.749 151 L CB -0.805 41.281 42.059 0.046 0.000 0.893 151 L HN 0.251 nan 8.230 nan 0.000 0.432 152 L N -1.139 120.045 121.223 -0.065 0.000 2.093 152 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 152 L C 2.479 179.269 176.870 -0.133 0.000 1.085 152 L CA 0.658 55.447 54.840 -0.085 0.000 0.755 152 L CB -0.346 41.685 42.059 -0.047 0.000 0.904 152 L HN 0.071 nan 8.230 nan 0.000 0.435 153 V N 0.086 119.929 119.914 -0.119 0.000 2.358 153 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 153 V C 2.336 178.355 176.094 -0.126 0.000 1.047 153 V CA 1.485 63.747 62.300 -0.063 0.000 1.035 153 V CB -0.319 31.482 31.823 -0.037 0.000 0.658 153 V HN 0.360 nan 8.190 nan 0.000 0.452 154 L N 0.080 121.165 121.223 -0.231 0.000 2.265 154 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 154 L C 1.881 178.663 176.870 -0.147 0.000 1.117 154 L CA 1.379 56.101 54.840 -0.197 0.000 0.782 154 L CB -0.509 41.410 42.059 -0.233 0.000 0.914 154 L HN 0.467 nan 8.230 nan 0.000 0.441 155 N N -0.381 118.222 118.700 -0.162 0.000 2.236 155 N HA 0.148 4.888 4.740 -0.000 0.000 0.196 155 N C 0.760 176.136 175.510 -0.224 0.000 1.114 155 N CA -0.003 52.956 53.050 -0.152 0.000 0.859 155 N CB 0.796 39.217 38.487 -0.110 0.000 0.982 155 N HN 0.152 nan 8.380 nan 0.000 0.493 156 A N 0.000 122.600 122.820 -0.366 0.000 2.254 156 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 156 A CA 0.000 51.674 52.037 -0.606 0.000 0.836 156 A CB 0.000 18.166 19.000 -1.389 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486