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_J 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 0.000 176.418 176.300 0.197 0.000 1.140 1 M CA 0.000 55.381 55.300 0.134 0.000 0.988 1 M CB 0.000 32.651 32.600 0.085 0.000 1.302 2 M N 1.587 121.276 119.600 0.149 0.000 2.159 2 M HA -0.015 4.464 4.480 -0.001 0.000 0.263 2 M C 1.403 177.781 176.300 0.130 0.000 1.063 2 M CA 2.680 58.070 55.300 0.151 0.000 1.110 2 M CB -0.634 32.036 32.600 0.117 0.000 1.374 2 M HN 0.580 nan 8.290 nan 0.000 0.411 3 D N -1.556 118.914 120.400 0.118 0.000 2.097 3 D HA -0.244 4.396 4.640 -0.001 0.000 0.195 3 D C 1.949 178.320 176.300 0.117 0.000 0.989 3 D CA 1.448 55.507 54.000 0.098 0.000 0.827 3 D CB -0.314 40.537 40.800 0.085 0.000 0.966 3 D HN 0.509 nan 8.370 nan 0.000 0.456 4 Y N 0.972 121.292 120.300 0.033 0.000 2.097 4 Y HA -0.195 4.354 4.550 -0.001 0.000 0.282 4 Y C 1.940 177.860 175.900 0.033 0.000 1.152 4 Y CA 1.642 59.758 58.100 0.027 0.000 1.136 4 Y CB -0.484 37.988 38.460 0.019 0.000 0.975 4 Y HN 0.029 nan 8.280 nan 0.000 0.498 5 L N -0.381 120.836 121.223 -0.011 0.000 2.079 5 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 5 L C 2.392 179.223 176.870 -0.065 0.000 1.081 5 L CA 1.668 56.459 54.840 -0.082 0.000 0.752 5 L CB -0.596 41.529 42.059 0.110 0.000 0.896 5 L HN 0.327 nan 8.230 nan 0.000 0.433 6 I N -0.707 119.859 120.570 -0.006 0.000 2.193 6 I HA -0.224 3.945 4.170 -0.001 0.000 0.240 6 I C 2.481 178.572 176.117 -0.045 0.000 1.084 6 I CA 1.617 62.914 61.300 -0.004 0.000 1.365 6 I CB -0.564 37.449 38.000 0.021 0.000 1.064 6 I HN 0.200 nan 8.210 nan 0.000 0.410 7 T N -0.234 114.289 114.554 -0.053 0.000 2.833 7 T HA -0.121 4.228 4.350 -0.001 0.000 0.269 7 T C 1.361 175.995 174.700 -0.109 0.000 1.054 7 T CA 0.960 63.026 62.100 -0.056 0.000 1.135 7 T CB -0.110 68.748 68.868 -0.018 0.000 0.869 7 T HN 0.251 nan 8.240 nan 0.000 0.466 8 Q N 0.903 120.565 119.800 -0.231 0.000 2.175 8 Q HA 0.252 4.591 4.340 -0.001 0.000 0.225 8 Q C -0.219 175.634 176.000 -0.244 0.000 0.837 8 Q CA -0.223 55.407 55.803 -0.288 0.000 1.032 8 Q CB -0.021 28.378 28.738 -0.565 0.000 1.137 8 Q HN 0.508 nan 8.270 nan 0.000 0.483 9 N N 0.451 119.057 118.700 -0.157 0.000 2.746 9 N HA -0.151 4.588 4.740 -0.001 0.000 0.250 9 N C 0.596 176.043 175.510 -0.105 0.000 1.055 9 N CA 0.863 53.855 53.050 -0.096 0.000 0.699 9 N CB -1.355 37.089 38.487 -0.072 0.000 0.919 9 N HN 0.495 nan 8.380 nan 0.000 0.548 10 G N -0.784 107.944 108.800 -0.121 0.000 3.042 10 G HA2 0.224 4.183 3.960 -0.001 0.000 0.212 10 G HA3 0.224 4.183 3.960 -0.001 0.000 0.212 10 G C 1.416 176.317 174.900 0.002 0.000 1.166 10 G CA 0.617 45.659 45.100 -0.095 0.000 0.767 10 G HN 0.468 nan 8.290 nan 0.000 0.546 11 G N 2.103 110.951 108.800 0.080 0.000 2.503 11 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.221 11 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.221 11 G C 1.843 176.862 174.900 0.199 0.000 1.131 11 G CA 1.366 46.596 45.100 0.217 0.000 0.756 11 G HN 0.614 nan 8.290 nan 0.000 0.572 12 M N 0.057 119.700 119.600 0.071 0.000 2.267 12 M HA 0.002 4.481 4.480 -0.001 0.000 0.263 12 M C 2.178 178.469 176.300 -0.016 0.000 1.063 12 M CA 1.419 56.734 55.300 0.025 0.000 1.090 12 M CB -0.652 31.932 32.600 -0.025 0.000 1.392 12 M HN -0.018 nan 8.290 nan 0.000 0.422 13 V N 1.000 120.853 119.914 -0.101 0.000 2.324 13 V HA -0.269 3.850 4.120 -0.001 0.000 0.250 13 V C 2.201 178.151 176.094 -0.239 0.000 1.060 13 V CA 2.201 64.361 62.300 -0.233 0.000 1.042 13 V CB -1.115 30.473 31.823 -0.392 0.000 0.650 13 V HN 0.519 nan 8.190 nan 0.000 0.450 14 F N 0.422 120.405 119.950 0.055 0.000 2.234 14 F HA -0.013 4.513 4.527 -0.001 0.000 0.299 14 F C 2.388 178.240 175.800 0.086 0.000 1.087 14 F CA 1.040 59.086 58.000 0.076 0.000 1.340 14 F CB -0.641 38.410 39.000 0.085 0.000 1.031 14 F HN 0.098 nan 8.300 nan 0.000 0.500 15 A N -0.065 122.881 122.820 0.210 0.000 1.929 15 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 15 A C 2.292 179.873 177.584 -0.005 0.000 1.176 15 A CA 1.414 53.488 52.037 0.062 0.000 0.628 15 A CB -1.062 17.856 19.000 -0.138 0.000 0.816 15 A HN 0.161 nan 8.150 nan 0.000 0.444 16 V N 0.252 120.165 119.914 -0.002 0.000 2.295 16 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 16 V C 2.543 178.656 176.094 0.032 0.000 1.049 16 V CA 1.940 64.242 62.300 0.003 0.000 1.024 16 V CB -0.792 31.024 31.823 -0.012 0.000 0.648 16 V HN 0.574 nan 8.190 nan 0.000 0.447 17 L N -0.003 121.252 121.223 0.054 0.000 2.079 17 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 17 L C 2.735 179.687 176.870 0.137 0.000 1.081 17 L CA 1.479 56.377 54.840 0.098 0.000 0.752 17 L CB -0.785 41.353 42.059 0.131 0.000 0.896 17 L HN 0.388 nan 8.230 nan 0.000 0.433 18 A N -0.136 122.774 122.820 0.151 0.000 1.883 18 A HA -0.262 4.058 4.320 -0.001 0.000 0.217 18 A C 2.296 179.950 177.584 0.116 0.000 1.186 18 A CA 1.920 54.053 52.037 0.161 0.000 0.624 18 A CB -0.459 18.656 19.000 0.192 0.000 0.822 18 A HN 0.339 nan 8.150 nan 0.000 0.444 19 M N -0.709 118.930 119.600 0.066 0.000 2.086 19 M HA -0.140 4.339 4.480 -0.001 0.000 0.261 19 M C 2.589 178.919 176.300 0.049 0.000 1.067 19 M CA 1.426 56.751 55.300 0.040 0.000 1.116 19 M CB -0.467 32.138 32.600 0.007 0.000 1.348 19 M HN 0.484 nan 8.290 nan 0.000 0.407 20 A N 0.037 122.886 122.820 0.049 0.000 1.892 20 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 20 A C 2.191 179.807 177.584 0.054 0.000 1.188 20 A CA 2.489 54.548 52.037 0.036 0.000 0.631 20 A CB -1.281 17.740 19.000 0.035 0.000 0.822 20 A HN 0.489 nan 8.150 nan 0.000 0.447 21 T N 0.191 114.825 114.554 0.134 0.000 2.674 21 T HA 0.000 4.350 4.350 -0.001 0.000 0.265 21 T C 2.279 177.104 174.700 0.209 0.000 1.039 21 T CA 1.728 63.977 62.100 0.248 0.000 1.150 21 T CB -0.587 68.457 68.868 0.294 0.000 0.864 21 T HN 0.635 nan 8.240 nan 0.000 0.427 22 A N 1.434 124.347 122.820 0.154 0.000 1.917 22 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 22 A C 2.546 180.206 177.584 0.127 0.000 1.182 22 A CA 2.355 54.480 52.037 0.147 0.000 0.633 22 A CB -1.340 17.749 19.000 0.148 0.000 0.819 22 A HN 0.516 nan 8.150 nan 0.000 0.448 23 T N 0.115 114.724 114.554 0.091 0.000 2.668 23 T HA -0.055 4.295 4.350 -0.001 0.000 0.262 23 T C 1.863 176.563 174.700 0.000 0.000 1.045 23 T CA 1.446 63.592 62.100 0.077 0.000 1.152 23 T CB -0.415 68.495 68.868 0.070 0.000 0.864 23 T HN 0.395 nan 8.240 nan 0.000 0.419 24 I N 0.190 120.698 120.570 -0.105 0.000 2.099 24 I HA -0.163 4.006 4.170 -0.001 0.000 0.239 24 I C 2.121 178.029 176.117 -0.349 0.000 1.066 24 I CA 1.707 62.826 61.300 -0.302 0.000 1.324 24 I CB -0.398 37.279 38.000 -0.539 0.000 1.037 24 I HN 0.160 nan 8.210 nan 0.000 0.401 25 F N 0.661 120.531 119.950 -0.133 0.000 2.163 25 F HA -0.200 4.326 4.527 -0.001 0.000 0.297 25 F C 2.953 178.666 175.800 -0.144 0.000 1.094 25 F CA 1.402 59.272 58.000 -0.217 0.000 1.290 25 F CB -0.766 37.919 39.000 -0.525 0.000 1.017 25 F HN 0.118 nan 8.300 nan 0.000 0.483 26 S N 0.042 115.789 115.700 0.079 0.000 2.382 26 S HA -0.103 4.366 4.470 -0.001 0.000 0.228 26 S C 2.360 176.979 174.600 0.032 0.000 1.027 26 S CA 1.125 59.374 58.200 0.081 0.000 0.991 26 S CB -1.415 61.867 63.200 0.136 0.000 0.823 26 S HN 0.350 nan 8.310 nan 0.000 0.469 27 G N 1.938 110.740 108.800 0.003 0.000 2.418 27 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.217 27 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.217 27 G C 1.433 176.305 174.900 -0.047 0.000 1.158 27 G CA 0.963 46.047 45.100 -0.027 0.000 0.771 27 G HN 0.565 nan 8.290 nan 0.000 0.545 28 I N 1.298 121.827 120.570 -0.067 0.000 2.163 28 I HA -0.120 4.050 4.170 -0.001 0.000 0.243 28 I C 3.106 179.198 176.117 -0.041 0.000 1.085 28 I CA 1.059 62.321 61.300 -0.064 0.000 1.347 28 I CB -0.525 37.428 38.000 -0.079 0.000 1.044 28 I HN 0.251 nan 8.210 nan 0.000 0.408 29 G N -0.127 108.657 108.800 -0.027 0.000 2.446 29 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.217 29 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.217 29 G C 1.780 176.673 174.900 -0.012 0.000 1.168 29 G CA 1.109 46.198 45.100 -0.019 0.000 0.771 29 G HN 0.348 nan 8.290 nan 0.000 0.551 30 S N 0.816 116.506 115.700 -0.016 0.000 2.368 30 S HA 0.036 4.505 4.470 -0.001 0.000 0.224 30 S C 2.818 177.397 174.600 -0.035 0.000 1.029 30 S CA 1.183 59.365 58.200 -0.030 0.000 0.988 30 S CB -0.402 62.767 63.200 -0.050 0.000 0.838 30 S HN 0.602 nan 8.310 nan 0.000 0.462 31 A N 1.663 124.460 122.820 -0.038 0.000 1.883 31 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 31 A C 2.059 179.627 177.584 -0.028 0.000 1.186 31 A CA 1.699 53.714 52.037 -0.037 0.000 0.624 31 A CB -0.475 18.500 19.000 -0.042 0.000 0.822 31 A HN 0.441 nan 8.150 nan 0.000 0.444 32 K N -1.095 119.290 120.400 -0.025 0.000 2.025 32 K HA -0.069 4.250 4.320 -0.001 0.000 0.207 32 K C 2.182 178.776 176.600 -0.009 0.000 1.049 32 K CA 1.084 57.361 56.287 -0.017 0.000 0.933 32 K CB -0.425 32.063 32.500 -0.020 0.000 0.714 32 K HN 0.471 nan 8.250 nan 0.000 0.438 33 G N 0.583 109.379 108.800 -0.008 0.000 2.404 33 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.215 33 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.215 33 G C 1.544 176.440 174.900 -0.006 0.000 1.174 33 G CA 0.547 45.647 45.100 0.001 0.000 0.780 33 G HN 0.087 nan 8.290 nan 0.000 0.537 34 V N 1.631 121.534 119.914 -0.018 0.000 2.407 34 V HA -0.056 4.063 4.120 -0.001 0.000 0.248 34 V C 3.120 179.204 176.094 -0.018 0.000 1.055 34 V CA 1.923 64.209 62.300 -0.025 0.000 1.049 34 V CB -0.949 30.851 31.823 -0.039 0.000 0.662 34 V HN 0.435 nan 8.190 nan 0.000 0.455 35 G N -0.684 108.107 108.800 -0.015 0.000 2.459 35 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.217 35 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.217 35 G C 1.653 176.551 174.900 -0.003 0.000 1.183 35 G CA 1.288 46.382 45.100 -0.010 0.000 0.776 35 G HN 0.443 nan 8.290 nan 0.000 0.552 36 M N 0.560 120.160 119.600 -0.001 0.000 2.080 36 M HA -0.108 4.371 4.480 -0.001 0.000 0.260 36 M C 2.614 178.918 176.300 0.006 0.000 1.068 36 M CA 2.202 57.505 55.300 0.005 0.000 1.109 36 M CB -0.389 32.216 32.600 0.009 0.000 1.342 36 M HN 0.239 nan 8.290 nan 0.000 0.405 37 T N 0.111 114.667 114.554 0.003 0.000 2.746 37 T HA -0.082 4.267 4.350 -0.001 0.000 0.267 37 T C 1.693 176.393 174.700 0.001 0.000 1.039 37 T CA 1.448 63.549 62.100 0.002 0.000 1.142 37 T CB -1.058 67.808 68.868 -0.004 0.000 0.866 37 T HN 0.696 nan 8.240 nan 0.000 0.444 38 G N 1.452 110.251 108.800 -0.002 0.000 2.469 38 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.219 38 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.219 38 G C 1.450 176.360 174.900 0.016 0.000 1.150 38 G CA 0.907 46.010 45.100 0.006 0.000 0.763 38 G HN 0.539 nan 8.290 nan 0.000 0.561 39 E N 0.488 120.695 120.200 0.013 0.000 2.077 39 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 39 E C 2.943 179.554 176.600 0.019 0.000 0.989 39 E CA 0.831 57.240 56.400 0.015 0.000 0.800 39 E CB -0.202 29.505 29.700 0.011 0.000 0.746 39 E HN 0.430 nan 8.360 nan 0.000 0.452 40 A N 1.469 124.299 122.820 0.017 0.000 1.898 40 A HA -0.071 4.248 4.320 -0.001 0.000 0.216 40 A C 2.399 179.997 177.584 0.024 0.000 1.181 40 A CA 1.575 53.623 52.037 0.019 0.000 0.620 40 A CB -0.630 18.380 19.000 0.017 0.000 0.819 40 A HN 0.287 nan 8.150 nan 0.000 0.442 41 A N -0.016 122.818 122.820 0.024 0.000 1.902 41 A HA 0.129 4.449 4.320 -0.001 0.000 0.217 41 A C 2.512 180.132 177.584 0.059 0.000 1.181 41 A CA 2.190 54.247 52.037 0.033 0.000 0.623 41 A CB -1.055 17.955 19.000 0.016 0.000 0.818 41 A HN 1.068 nan 8.150 nan 0.000 0.443 42 A N -0.164 122.688 122.820 0.054 0.000 1.902 42 A HA 0.137 4.457 4.320 -0.001 0.000 0.217 42 A C 2.514 180.123 177.584 0.042 0.000 1.181 42 A CA 2.188 54.258 52.037 0.056 0.000 0.623 42 A CB -1.035 17.991 19.000 0.042 0.000 0.818 42 A HN 1.078 nan 8.150 nan 0.000 0.443 43 A N -0.459 122.381 122.820 0.033 0.000 1.877 43 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 43 A C 2.134 179.736 177.584 0.030 0.000 1.186 43 A CA 1.761 53.814 52.037 0.026 0.000 0.620 43 A CB -0.676 18.337 19.000 0.021 0.000 0.822 43 A HN 0.741 nan 8.150 nan 0.000 0.443 44 L N -0.053 121.191 121.223 0.036 0.000 2.042 44 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 44 L C 2.327 179.225 176.870 0.047 0.000 1.076 44 L CA 2.805 57.669 54.840 0.039 0.000 0.749 44 L CB -1.043 41.041 42.059 0.042 0.000 0.893 44 L HN 0.361 nan 8.230 nan 0.000 0.432 45 T N -1.328 113.262 114.554 0.061 0.000 2.962 45 T HA -0.136 4.213 4.350 -0.001 0.000 0.270 45 T C 1.703 176.423 174.700 0.034 0.000 1.088 45 T CA 1.432 63.571 62.100 0.066 0.000 1.127 45 T CB -0.623 68.302 68.868 0.096 0.000 0.883 45 T HN 0.705 nan 8.240 nan 0.000 0.493 46 T N 0.027 114.597 114.554 0.027 0.000 3.035 46 T HA -0.025 4.324 4.350 -0.001 0.000 0.268 46 T C 2.081 176.789 174.700 0.012 0.000 1.109 46 T CA 1.298 63.406 62.100 0.014 0.000 1.119 46 T CB -0.210 68.666 68.868 0.012 0.000 0.900 46 T HN 0.476 nan 8.240 nan 0.000 0.503 47 S N -0.029 115.682 115.700 0.018 0.000 2.613 47 S HA 0.256 4.726 4.470 -0.001 0.000 0.235 47 S C 0.848 175.459 174.600 0.019 0.000 1.073 47 S CA -0.626 57.583 58.200 0.016 0.000 0.899 47 S CB 0.029 63.238 63.200 0.016 0.000 0.818 47 S HN 0.512 nan 8.310 nan 0.000 0.484 48 Q N 1.850 121.667 119.800 0.027 0.000 2.965 48 Q HA 0.368 4.707 4.340 -0.001 0.000 0.288 48 Q C -2.329 173.699 176.000 0.046 0.000 0.974 48 Q CA -1.945 53.877 55.803 0.032 0.000 0.849 48 Q CB 1.887 30.645 28.738 0.034 0.000 1.280 48 Q HN 0.360 nan 8.270 nan 0.000 0.441 49 P HA -0.210 nan 4.420 nan 0.000 0.225 49 P C 0.846 178.190 177.300 0.073 0.000 1.148 49 P CA 1.103 64.230 63.100 0.045 0.000 0.779 49 P CB 0.368 32.065 31.700 -0.006 0.000 0.780 50 E N 1.280 121.515 120.200 0.058 0.000 2.478 50 E HA -0.134 4.215 4.350 -0.001 0.000 0.198 50 E C 1.044 177.698 176.600 0.090 0.000 1.046 50 E CA 0.805 57.244 56.400 0.065 0.000 0.870 50 E CB -0.453 29.269 29.700 0.037 0.000 0.818 50 E HN 0.275 nan 8.360 nan 0.000 0.527 51 K N -0.053 120.406 120.400 0.098 0.000 2.387 51 K HA 0.107 4.426 4.320 -0.001 0.000 0.198 51 K C 1.194 177.858 176.600 0.106 0.000 1.022 51 K CA -0.242 56.094 56.287 0.082 0.000 1.128 51 K CB -0.194 32.339 32.500 0.055 0.000 0.853 51 K HN -0.014 nan 8.250 nan 0.000 0.523 52 F N 1.878 121.826 119.950 -0.003 0.000 2.045 52 F HA -0.286 4.240 4.527 -0.001 0.000 0.297 52 F C 2.093 177.889 175.800 -0.007 0.000 1.114 52 F CA 2.246 60.243 58.000 -0.005 0.000 1.207 52 F CB -0.841 38.154 39.000 -0.007 0.000 0.964 52 F HN 0.095 nan 8.300 nan 0.000 0.486 53 G N -0.367 108.377 108.800 -0.092 0.000 2.491 53 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.218 53 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.218 53 G C 1.519 176.291 174.900 -0.213 0.000 1.180 53 G CA 0.968 45.941 45.100 -0.210 0.000 0.774 53 G HN 0.440 nan 8.290 nan 0.000 0.562 54 Q N 0.284 120.016 119.800 -0.113 0.000 2.119 54 Q HA 0.000 4.340 4.340 -0.001 0.000 0.201 54 Q C 3.044 178.979 176.000 -0.107 0.000 0.972 54 Q CA 1.299 57.050 55.803 -0.086 0.000 0.847 54 Q CB -0.545 28.170 28.738 -0.038 0.000 0.903 54 Q HN 0.469 nan 8.270 nan 0.000 0.433 55 A N 1.008 123.754 122.820 -0.123 0.000 1.908 55 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 55 A C 2.127 179.600 177.584 -0.184 0.000 1.181 55 A CA 1.261 53.228 52.037 -0.117 0.000 0.627 55 A CB -0.678 18.278 19.000 -0.074 0.000 0.818 55 A HN 0.311 nan 8.150 nan 0.000 0.445 56 L N -0.013 121.002 121.223 -0.347 0.000 2.042 56 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 56 L C 2.277 179.024 176.870 -0.206 0.000 1.076 56 L CA 1.712 56.336 54.840 -0.360 0.000 0.749 56 L CB -0.538 41.159 42.059 -0.603 0.000 0.893 56 L HN 0.462 nan 8.230 nan 0.000 0.432 57 I N -1.402 119.064 120.570 -0.173 0.000 2.179 57 I HA -0.348 3.822 4.170 -0.001 0.000 0.242 57 I C 2.382 178.449 176.117 -0.083 0.000 1.088 57 I CA 1.236 62.468 61.300 -0.113 0.000 1.357 57 I CB -0.312 37.633 38.000 -0.091 0.000 1.051 57 I HN 0.232 nan 8.210 nan 0.000 0.409 58 L N -0.005 121.174 121.223 -0.073 0.000 2.042 58 L HA -0.277 4.062 4.340 -0.001 0.000 0.210 58 L C 2.681 179.525 176.870 -0.042 0.000 1.076 58 L CA 1.476 56.292 54.840 -0.041 0.000 0.749 58 L CB -0.564 41.481 42.059 -0.023 0.000 0.893 58 L HN 0.360 nan 8.230 nan 0.000 0.432 59 Q N 0.052 119.813 119.800 -0.064 0.000 2.226 59 Q HA -0.193 4.146 4.340 -0.001 0.000 0.204 59 Q C 2.260 178.223 176.000 -0.062 0.000 0.975 59 Q CA 1.161 56.929 55.803 -0.058 0.000 0.866 59 Q CB 0.060 28.756 28.738 -0.070 0.000 0.915 59 Q HN 0.560 nan 8.270 nan 0.000 0.440 60 L N -0.132 121.046 121.223 -0.075 0.000 2.240 60 L HA -0.152 4.188 4.340 -0.001 0.000 0.211 60 L C 2.011 178.838 176.870 -0.073 0.000 1.106 60 L CA -0.004 54.789 54.840 -0.080 0.000 0.793 60 L CB -0.248 41.757 42.059 -0.090 0.000 0.927 60 L HN 0.254 nan 8.230 nan 0.000 0.446 61 L N 0.622 121.813 121.223 -0.053 0.000 2.013 61 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 61 L C -0.338 176.512 176.870 -0.034 0.000 1.073 61 L CA 2.279 57.097 54.840 -0.037 0.000 0.753 61 L CB -2.185 39.868 42.059 -0.010 0.000 0.890 61 L HN 0.196 nan 8.230 nan 0.000 0.432 62 P HA 0.003 nan 4.420 nan 0.000 0.242 62 P C 1.342 178.611 177.300 -0.051 0.000 1.197 62 P CA 1.035 64.125 63.100 -0.016 0.000 0.765 62 P CB -0.203 31.496 31.700 -0.003 0.000 0.936 63 G N -0.246 108.505 108.800 -0.082 0.000 2.777 63 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.211 63 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.211 63 G C 1.344 176.134 174.900 -0.183 0.000 1.149 63 G CA 0.823 45.855 45.100 -0.113 0.000 0.785 63 G HN 0.324 nan 8.290 nan 0.000 0.536 64 T N -1.175 113.235 114.554 -0.240 0.000 2.857 64 T HA -0.098 4.251 4.350 -0.001 0.000 0.266 64 T C 2.187 176.501 174.700 -0.644 0.000 1.048 64 T CA 1.324 63.134 62.100 -0.484 0.000 1.139 64 T CB -0.164 68.388 68.868 -0.527 0.000 0.874 64 T HN 0.213 nan 8.240 nan 0.000 0.455 65 Q N 1.613 121.234 119.800 -0.297 0.000 2.062 65 Q HA 0.024 4.364 4.340 -0.001 0.000 0.209 65 Q C 2.663 178.641 176.000 -0.035 0.000 0.996 65 Q CA 2.191 57.953 55.803 -0.068 0.000 0.859 65 Q CB -1.213 27.559 28.738 0.056 0.000 0.920 65 Q HN 0.703 nan 8.270 nan 0.000 0.415 66 G N -0.323 108.439 108.800 -0.064 0.000 2.432 66 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.219 66 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.219 66 G C 1.277 176.183 174.900 0.011 0.000 1.135 66 G CA 0.650 45.744 45.100 -0.010 0.000 0.767 66 G HN 0.260 nan 8.290 nan 0.000 0.550 67 L N -1.024 120.128 121.223 -0.119 0.000 2.056 67 L HA -0.032 4.307 4.340 -0.001 0.000 0.207 67 L C 2.659 179.569 176.870 0.067 0.000 1.078 67 L CA 0.897 55.686 54.840 -0.086 0.000 0.749 67 L CB -0.510 41.404 42.059 -0.240 0.000 0.901 67 L HN 0.270 nan 8.230 nan 0.000 0.433 68 Y N -0.098 120.198 120.300 -0.006 0.000 2.165 68 Y HA -0.225 4.325 4.550 -0.001 0.000 0.286 68 Y C 2.647 178.717 175.900 0.283 0.000 1.155 68 Y CA 0.530 58.616 58.100 -0.024 0.000 1.164 68 Y CB -0.706 37.696 38.460 -0.096 0.000 0.978 68 Y HN 0.208 nan 8.280 nan 0.000 0.513 69 G N -0.152 108.880 108.800 0.387 0.000 2.418 69 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.217 69 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.217 69 G C 1.468 176.551 174.900 0.305 0.000 1.158 69 G CA 0.850 46.141 45.100 0.319 0.000 0.771 69 G HN 0.438 nan 8.290 nan 0.000 0.545 70 F N 1.231 121.271 119.950 0.149 0.000 2.134 70 F HA -0.095 4.432 4.527 -0.001 0.000 0.299 70 F C 2.673 178.601 175.800 0.213 0.000 1.097 70 F CA 1.453 59.529 58.000 0.127 0.000 1.264 70 F CB -0.215 38.813 39.000 0.047 0.000 1.001 70 F HN 0.006 nan 8.300 nan 0.000 0.479 71 V N 0.725 120.861 119.914 0.372 0.000 2.295 71 V HA -0.322 3.797 4.120 -0.001 0.000 0.246 71 V C 2.467 178.774 176.094 0.355 0.000 1.049 71 V CA 1.622 64.150 62.300 0.379 0.000 1.024 71 V CB -0.657 31.484 31.823 0.529 0.000 0.648 71 V HN 0.328 nan 8.190 nan 0.000 0.447 72 I N 0.538 121.343 120.570 0.392 0.000 2.226 72 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 72 I C 2.703 178.900 176.117 0.134 0.000 1.100 72 I CA 1.951 63.406 61.300 0.258 0.000 1.374 72 I CB -1.614 36.540 38.000 0.258 0.000 1.057 72 I HN 0.318 nan 8.210 nan 0.000 0.413 73 A N 0.396 123.267 122.820 0.084 0.000 1.902 73 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 73 A C 2.297 179.862 177.584 -0.031 0.000 1.181 73 A CA 1.468 53.503 52.037 -0.003 0.000 0.623 73 A CB -1.107 17.858 19.000 -0.058 0.000 0.818 73 A HN 0.364 nan 8.150 nan 0.000 0.443 74 F N 0.280 120.081 119.950 -0.248 0.000 2.186 74 F HA -0.072 4.454 4.527 -0.001 0.000 0.299 74 F C 1.860 177.670 175.800 0.017 0.000 1.090 74 F CA 1.392 59.291 58.000 -0.169 0.000 1.307 74 F CB -0.181 38.643 39.000 -0.294 0.000 1.019 74 F HN 0.130 nan 8.300 nan 0.000 0.489 75 L N -0.487 120.776 121.223 0.067 0.000 2.093 75 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 75 L C 2.354 179.155 176.870 -0.115 0.000 1.085 75 L CA 1.089 55.920 54.840 -0.014 0.000 0.755 75 L CB -0.542 41.532 42.059 0.026 0.000 0.904 75 L HN 0.129 nan 8.230 nan 0.000 0.435 76 I N -1.200 119.309 120.570 -0.102 0.000 2.202 76 I HA -0.314 3.855 4.170 -0.001 0.000 0.242 76 I C 2.441 178.364 176.117 -0.324 0.000 1.091 76 I CA 1.240 62.395 61.300 -0.243 0.000 1.368 76 I CB -0.304 37.574 38.000 -0.203 0.000 1.058 76 I HN 0.131 nan 8.210 nan 0.000 0.410 77 F N 2.489 122.207 119.950 -0.386 0.000 2.091 77 F HA -0.249 4.277 4.527 -0.001 0.000 0.299 77 F C 2.223 177.767 175.800 -0.428 0.000 1.103 77 F CA 1.906 59.661 58.000 -0.408 0.000 1.228 77 F CB -0.410 38.322 39.000 -0.446 0.000 0.984 77 F HN 0.071 nan 8.300 nan 0.000 0.477 78 I N -1.639 118.603 120.570 -0.547 0.000 3.369 78 I HA -0.077 4.092 4.170 -0.001 0.000 0.288 78 I C 0.422 176.318 176.117 -0.367 0.000 1.321 78 I CA 1.078 62.069 61.300 -0.514 0.000 1.358 78 I CB -0.712 37.054 38.000 -0.389 0.000 1.038 78 I HN 0.199 nan 8.210 nan 0.000 0.516 79 N N 1.087 119.565 118.700 -0.369 0.000 2.241 79 N HA 0.222 4.961 4.740 -0.001 0.000 0.238 79 N C -0.299 175.011 175.510 -0.333 0.000 1.244 79 N CA -0.289 52.606 53.050 -0.259 0.000 0.880 79 N CB 1.314 39.730 38.487 -0.118 0.000 1.179 79 N HN 0.228 nan 8.380 nan 0.000 0.513 80 L N 1.549 122.508 121.223 -0.440 0.000 2.281 80 L HA 0.552 4.892 4.340 -0.001 0.000 0.285 80 L C 0.279 176.982 176.870 -0.278 0.000 1.074 80 L CA 0.045 54.651 54.840 -0.391 0.000 0.817 80 L CB 0.642 42.444 42.059 -0.428 0.000 1.168 80 L HN 0.083 nan 8.230 nan 0.000 0.434 81 G N 1.632 110.328 108.800 -0.174 0.000 2.733 81 G HA2 0.376 4.336 3.960 -0.001 0.000 0.297 81 G HA3 0.376 4.336 3.960 -0.001 0.000 0.297 81 G C 0.186 175.044 174.900 -0.070 0.000 1.422 81 G CA 0.066 45.095 45.100 -0.118 0.000 0.942 81 G HN 0.623 nan 8.290 nan 0.000 0.510 82 S N 0.080 115.744 115.700 -0.061 0.000 2.547 82 S HA -0.084 4.385 4.470 -0.001 0.000 0.235 82 S C 1.260 175.842 174.600 -0.031 0.000 0.980 82 S CA 1.376 59.550 58.200 -0.043 0.000 0.941 82 S CB -0.018 63.156 63.200 -0.043 0.000 0.763 82 S HN 0.683 nan 8.310 nan 0.000 0.532 83 D N 0.459 120.842 120.400 -0.028 0.000 2.340 83 D HA 0.073 4.713 4.640 -0.001 0.000 0.220 83 D C 0.605 176.906 176.300 0.001 0.000 1.039 83 D CA -0.161 53.829 54.000 -0.017 0.000 0.866 83 D CB -0.316 40.471 40.800 -0.021 0.000 0.913 83 D HN 0.438 nan 8.370 nan 0.000 0.523 84 M N 2.005 121.614 119.600 0.015 0.000 2.200 84 M HA 0.107 4.586 4.480 -0.001 0.000 0.355 84 M C 0.224 176.557 176.300 0.054 0.000 1.283 84 M CA -0.307 55.027 55.300 0.056 0.000 1.124 84 M CB 0.995 33.651 32.600 0.093 0.000 1.625 84 M HN -0.011 nan 8.290 nan 0.000 0.463 85 S N 3.487 119.217 115.700 0.051 0.000 2.624 85 S HA 0.182 4.651 4.470 -0.001 0.000 0.263 85 S C 0.953 175.598 174.600 0.076 0.000 1.287 85 S CA -0.945 57.281 58.200 0.042 0.000 0.990 85 S CB 1.188 64.396 63.200 0.015 0.000 0.950 85 S HN 0.665 nan 8.310 nan 0.000 0.561 86 V N 1.719 121.677 119.914 0.073 0.000 2.332 86 V HA -0.164 3.956 4.120 -0.001 0.000 0.248 86 V C 2.572 178.660 176.094 -0.009 0.000 1.055 86 V CA 2.004 64.358 62.300 0.090 0.000 1.038 86 V CB -0.940 30.931 31.823 0.080 0.000 0.651 86 V HN 0.791 nan 8.190 nan 0.000 0.450 87 V N -0.582 119.314 119.914 -0.030 0.000 2.332 87 V HA -0.381 3.738 4.120 -0.001 0.000 0.248 87 V C 2.400 178.458 176.094 -0.060 0.000 1.055 87 V CA 2.544 64.805 62.300 -0.064 0.000 1.038 87 V CB -0.626 31.162 31.823 -0.058 0.000 0.651 87 V HN 0.611 nan 8.190 nan 0.000 0.450 88 Q N -0.371 119.417 119.800 -0.020 0.000 2.079 88 Q HA -0.131 4.209 4.340 -0.001 0.000 0.200 88 Q C 2.296 178.355 176.000 0.097 0.000 0.974 88 Q CA 1.698 57.480 55.803 -0.033 0.000 0.840 88 Q CB -0.455 28.296 28.738 0.021 0.000 0.898 88 Q HN 0.684 nan 8.270 nan 0.000 0.430 89 G N 1.092 110.021 108.800 0.216 0.000 2.476 89 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.218 89 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.218 89 G C 1.357 176.405 174.900 0.247 0.000 1.164 89 G CA 0.912 46.222 45.100 0.350 0.000 0.768 89 G HN 0.318 nan 8.290 nan 0.000 0.560 90 L N 0.465 121.687 121.223 -0.002 0.000 2.083 90 L HA -0.095 4.245 4.340 -0.001 0.000 0.209 90 L C 2.714 179.557 176.870 -0.044 0.000 1.083 90 L CA 0.828 55.597 54.840 -0.119 0.000 0.752 90 L CB -0.441 41.456 42.059 -0.269 0.000 0.899 90 L HN 0.144 nan 8.230 nan 0.000 0.433 91 N N 0.035 118.684 118.700 -0.085 0.000 2.166 91 N HA -0.164 4.575 4.740 -0.001 0.000 0.186 91 N C 1.801 177.228 175.510 -0.138 0.000 1.019 91 N CA 1.460 54.413 53.050 -0.162 0.000 0.856 91 N CB -0.372 37.939 38.487 -0.293 0.000 0.993 91 N HN 0.273 nan 8.380 nan 0.000 0.426 92 F N 0.440 120.394 119.950 0.007 0.000 2.186 92 F HA -0.081 4.445 4.527 -0.001 0.000 0.299 92 F C 2.146 177.976 175.800 0.051 0.000 1.090 92 F CA 0.176 58.188 58.000 0.020 0.000 1.307 92 F CB -0.171 38.846 39.000 0.028 0.000 1.019 92 F HN 0.004 nan 8.300 nan 0.000 0.489 93 L N 0.475 121.851 121.223 0.255 0.000 2.017 93 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 93 L C 2.466 179.424 176.870 0.146 0.000 1.073 93 L CA 2.135 57.096 54.840 0.203 0.000 0.745 93 L CB -1.471 40.709 42.059 0.201 0.000 0.894 93 L HN 0.106 nan 8.230 nan 0.000 0.432 94 G N -1.223 107.628 108.800 0.085 0.000 2.418 94 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 94 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 94 G C 1.623 176.565 174.900 0.070 0.000 1.158 94 G CA 0.850 45.984 45.100 0.057 0.000 0.771 94 G HN 0.628 nan 8.290 nan 0.000 0.545 95 A N 1.219 124.075 122.820 0.060 0.000 1.940 95 A HA -0.076 4.244 4.320 -0.001 0.000 0.219 95 A C 2.720 180.369 177.584 0.109 0.000 1.176 95 A CA 2.691 54.765 52.037 0.061 0.000 0.631 95 A CB -0.695 18.333 19.000 0.046 0.000 0.814 95 A HN 0.815 nan 8.150 nan 0.000 0.446 96 S N -0.239 115.550 115.700 0.148 0.000 2.453 96 S HA 0.000 4.470 4.470 -0.001 0.000 0.231 96 S C 1.834 176.537 174.600 0.172 0.000 1.005 96 S CA 1.003 59.300 58.200 0.162 0.000 0.949 96 S CB -0.674 62.631 63.200 0.174 0.000 0.774 96 S HN 0.476 nan 8.310 nan 0.000 0.510 97 L N 1.414 122.751 121.223 0.190 0.000 2.012 97 L HA -0.023 4.316 4.340 -0.001 0.000 0.210 97 L C -0.464 176.573 176.870 0.278 0.000 1.073 97 L CA 1.450 56.453 54.840 0.272 0.000 0.748 97 L CB -2.058 40.151 42.059 0.250 0.000 0.891 97 L HN 0.273 nan 8.230 nan 0.000 0.431 98 P HA -0.213 nan 4.420 nan 0.000 0.214 98 P C 1.789 179.217 177.300 0.214 0.000 1.163 98 P CA 1.363 64.578 63.100 0.192 0.000 0.889 98 P CB 0.016 31.797 31.700 0.134 0.000 0.790 99 I N -0.497 120.195 120.570 0.203 0.000 2.394 99 I HA -0.154 4.015 4.170 -0.001 0.000 0.251 99 I C 1.996 178.229 176.117 0.192 0.000 1.136 99 I CA 0.946 62.390 61.300 0.239 0.000 1.425 99 I CB -1.326 36.857 38.000 0.304 0.000 1.079 99 I HN -0.174 nan 8.210 nan 0.000 0.425 100 A N -0.241 122.648 122.820 0.115 0.000 1.877 100 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 100 A C 2.119 179.564 177.584 -0.232 0.000 1.186 100 A CA 2.094 54.085 52.037 -0.077 0.000 0.620 100 A CB -1.084 17.768 19.000 -0.248 0.000 0.822 100 A HN 0.439 nan 8.150 nan 0.000 0.443 101 F N -0.128 119.922 119.950 0.167 0.000 2.505 101 F HA 0.001 4.527 4.527 -0.001 0.000 0.289 101 F C 2.814 178.811 175.800 0.329 0.000 1.101 101 F CA 1.224 59.353 58.000 0.214 0.000 1.446 101 F CB -0.346 38.740 39.000 0.144 0.000 1.123 101 F HN 0.311 nan 8.300 nan 0.000 0.564 102 T N -2.235 112.552 114.554 0.388 0.000 2.867 102 T HA -0.047 4.302 4.350 -0.001 0.000 0.268 102 T C 2.331 177.217 174.700 0.310 0.000 1.057 102 T CA 1.189 63.493 62.100 0.340 0.000 1.136 102 T CB -1.100 67.936 68.868 0.281 0.000 0.874 102 T HN 0.265 nan 8.240 nan 0.000 0.466 103 G N 1.830 110.786 108.800 0.260 0.000 2.459 103 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.217 103 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.217 103 G C 1.431 176.421 174.900 0.150 0.000 1.183 103 G CA 1.008 46.235 45.100 0.211 0.000 0.776 103 G HN 0.472 nan 8.290 nan 0.000 0.552 104 L N -0.249 121.041 121.223 0.112 0.000 1.971 104 L HA 0.027 4.366 4.340 -0.001 0.000 0.215 104 L C 2.602 179.416 176.870 -0.094 0.000 1.072 104 L CA 1.886 56.707 54.840 -0.032 0.000 0.758 104 L CB -0.732 41.247 42.059 -0.133 0.000 0.889 104 L HN 0.224 nan 8.230 nan 0.000 0.433 105 F N -0.520 119.525 119.950 0.158 0.000 2.234 105 F HA -0.097 4.430 4.527 -0.001 0.000 0.296 105 F C 2.783 178.651 175.800 0.114 0.000 1.089 105 F CA 1.185 59.261 58.000 0.128 0.000 1.343 105 F CB -0.905 38.166 39.000 0.118 0.000 1.040 105 F HN 0.291 nan 8.300 nan 0.000 0.498 106 S N -0.120 115.758 115.700 0.297 0.000 2.383 106 S HA -0.060 4.410 4.470 -0.001 0.000 0.227 106 S C 2.388 177.088 174.600 0.168 0.000 1.026 106 S CA 1.016 59.359 58.200 0.239 0.000 0.981 106 S CB -1.337 62.029 63.200 0.278 0.000 0.818 106 S HN 0.327 nan 8.310 nan 0.000 0.472 107 G N 2.101 110.980 108.800 0.131 0.000 2.446 107 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.217 107 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.217 107 G C 1.415 176.349 174.900 0.058 0.000 1.168 107 G CA 1.075 46.220 45.100 0.075 0.000 0.771 107 G HN 0.556 nan 8.290 nan 0.000 0.551 108 I N 1.410 122.010 120.570 0.050 0.000 2.127 108 I HA -0.197 3.973 4.170 -0.001 0.000 0.241 108 I C 3.319 179.478 176.117 0.069 0.000 1.075 108 I CA 1.176 62.501 61.300 0.043 0.000 1.334 108 I CB -0.247 37.766 38.000 0.022 0.000 1.040 108 I HN 0.248 nan 8.210 nan 0.000 0.405 109 A N -0.195 122.688 122.820 0.104 0.000 1.902 109 A HA -0.297 4.023 4.320 -0.001 0.000 0.217 109 A C 2.306 179.944 177.584 0.089 0.000 1.181 109 A CA 1.947 54.045 52.037 0.101 0.000 0.623 109 A CB -0.747 18.326 19.000 0.122 0.000 0.818 109 A HN 0.528 nan 8.150 nan 0.000 0.443 110 Q N -0.720 119.139 119.800 0.098 0.000 2.119 110 Q HA -0.095 4.244 4.340 -0.001 0.000 0.201 110 Q C 2.053 178.090 176.000 0.062 0.000 0.972 110 Q CA 1.489 57.345 55.803 0.089 0.000 0.847 110 Q CB -0.520 28.273 28.738 0.092 0.000 0.903 110 Q HN 0.594 nan 8.270 nan 0.000 0.433 111 G N 0.902 109.731 108.800 0.048 0.000 2.440 111 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 111 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 111 G C 1.289 176.209 174.900 0.032 0.000 1.154 111 G CA 0.950 46.069 45.100 0.031 0.000 0.767 111 G HN 0.301 nan 8.290 nan 0.000 0.552 112 K N -0.171 120.252 120.400 0.038 0.000 2.057 112 K HA -0.025 4.294 4.320 -0.001 0.000 0.207 112 K C 2.584 179.203 176.600 0.032 0.000 1.049 112 K CA 1.185 57.491 56.287 0.032 0.000 0.931 112 K CB -0.201 32.319 32.500 0.033 0.000 0.714 112 K HN 0.255 nan 8.250 nan 0.000 0.440 113 V N 1.077 121.017 119.914 0.044 0.000 2.379 113 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 113 V C 2.324 178.457 176.094 0.065 0.000 1.044 113 V CA 1.886 64.218 62.300 0.053 0.000 1.036 113 V CB -0.718 31.155 31.823 0.082 0.000 0.664 113 V HN 0.324 nan 8.190 nan 0.000 0.453 114 A N 0.482 123.337 122.820 0.058 0.000 1.883 114 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 114 A C 2.470 180.076 177.584 0.037 0.000 1.186 114 A CA 2.292 54.358 52.037 0.048 0.000 0.624 114 A CB -0.964 18.054 19.000 0.029 0.000 0.822 114 A HN 0.578 nan 8.150 nan 0.000 0.444 115 A N -0.160 122.677 122.820 0.029 0.000 1.917 115 A HA 0.070 4.389 4.320 -0.001 0.000 0.219 115 A C 2.510 180.110 177.584 0.027 0.000 1.182 115 A CA 2.408 54.459 52.037 0.023 0.000 0.633 115 A CB -1.069 17.942 19.000 0.019 0.000 0.819 115 A HN 1.162 nan 8.150 nan 0.000 0.448 116 A N -0.608 122.229 122.820 0.028 0.000 1.933 116 A HA 0.133 4.452 4.320 -0.001 0.000 0.218 116 A C 2.408 180.020 177.584 0.047 0.000 1.175 116 A CA 1.847 53.898 52.037 0.024 0.000 0.628 116 A CB -1.375 17.627 19.000 0.005 0.000 0.814 116 A HN 0.800 nan 8.150 nan 0.000 0.444 117 G N 0.135 108.978 108.800 0.072 0.000 2.450 117 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.220 117 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.220 117 G C 1.355 176.293 174.900 0.064 0.000 1.130 117 G CA 1.045 46.202 45.100 0.095 0.000 0.760 117 G HN 0.397 nan 8.290 nan 0.000 0.557 118 I N 0.564 121.160 120.570 0.043 0.000 2.315 118 I HA -0.152 4.017 4.170 -0.001 0.000 0.251 118 I C 2.703 178.842 176.117 0.037 0.000 1.125 118 I CA 1.134 62.453 61.300 0.033 0.000 1.392 118 I CB -0.685 37.330 38.000 0.024 0.000 1.065 118 I HN 0.232 nan 8.210 nan 0.000 0.424 119 Q N 0.238 120.061 119.800 0.039 0.000 2.230 119 Q HA -0.019 4.321 4.340 -0.001 0.000 0.202 119 Q C 2.370 178.398 176.000 0.047 0.000 0.963 119 Q CA 0.933 56.758 55.803 0.036 0.000 0.866 119 Q CB 0.042 28.796 28.738 0.027 0.000 0.931 119 Q HN 0.538 nan 8.270 nan 0.000 0.452 120 I N 0.256 120.864 120.570 0.063 0.000 2.142 120 I HA -0.300 3.869 4.170 -0.001 0.000 0.240 120 I C 2.221 178.382 176.117 0.074 0.000 1.078 120 I CA 0.663 62.011 61.300 0.081 0.000 1.343 120 I CB -0.348 37.722 38.000 0.116 0.000 1.046 120 I HN 0.161 nan 8.210 nan 0.000 0.405 121 L N 1.251 122.511 121.223 0.061 0.000 2.043 121 L HA -0.243 4.096 4.340 -0.001 0.000 0.212 121 L C 2.559 179.455 176.870 0.044 0.000 1.075 121 L CA 2.260 57.129 54.840 0.047 0.000 0.752 121 L CB -0.831 41.248 42.059 0.033 0.000 0.891 121 L HN 0.240 nan 8.230 nan 0.000 0.432 122 A N -1.446 121.399 122.820 0.042 0.000 1.930 122 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 122 A C 2.271 179.878 177.584 0.038 0.000 1.175 122 A CA 1.681 53.740 52.037 0.037 0.000 0.627 122 A CB -0.285 18.735 19.000 0.032 0.000 0.815 122 A HN 0.411 nan 8.150 nan 0.000 0.443 123 K N -1.158 119.269 120.400 0.044 0.000 2.287 123 K HA 0.138 4.458 4.320 -0.001 0.000 0.199 123 K C -0.107 176.529 176.600 0.060 0.000 1.061 123 K CA 0.536 56.850 56.287 0.045 0.000 0.976 123 K CB 0.441 32.965 32.500 0.039 0.000 0.898 123 K HN 0.220 nan 8.250 nan 0.000 0.492 124 K N 1.427 121.876 120.400 0.082 0.000 3.029 124 K HA 0.205 4.524 4.320 -0.001 0.000 0.169 124 K C -2.358 174.313 176.600 0.118 0.000 1.090 124 K CA -1.293 55.072 56.287 0.131 0.000 0.883 124 K CB 1.712 34.329 32.500 0.196 0.000 1.080 124 K HN -0.148 nan 8.250 nan 0.000 0.613 125 P HA -0.240 nan 4.420 nan 0.000 0.217 125 P C 1.080 178.379 177.300 -0.001 0.000 1.148 125 P CA 1.378 64.497 63.100 0.033 0.000 0.828 125 P CB 0.301 32.013 31.700 0.019 0.000 0.783 126 E N -0.502 119.672 120.200 -0.043 0.000 2.472 126 E HA -0.193 4.156 4.350 -0.001 0.000 0.200 126 E C 0.926 177.349 176.600 -0.294 0.000 1.046 126 E CA 1.091 57.390 56.400 -0.168 0.000 0.871 126 E CB -1.031 28.539 29.700 -0.218 0.000 0.806 126 E HN 0.449 nan 8.360 nan 0.000 0.533 127 H N -0.250 118.820 119.070 0.000 0.000 2.542 127 H HA 0.419 4.974 4.556 -0.001 0.000 0.283 127 H C 1.532 176.854 175.328 -0.011 0.000 1.059 127 H CA 0.419 56.464 56.048 -0.005 0.000 1.162 127 H CB 0.725 30.492 29.762 0.010 0.000 1.539 127 H HN 0.287 nan 8.280 nan 0.000 0.543 128 A N 0.635 123.493 122.820 0.062 0.000 1.986 128 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 128 A C 2.383 179.971 177.584 0.007 0.000 1.171 128 A CA 2.030 54.088 52.037 0.036 0.000 0.640 128 A CB -0.679 18.326 19.000 0.010 0.000 0.811 128 A HN 0.265 nan 8.150 nan 0.000 0.451 129 T N -0.173 114.373 114.554 -0.014 0.000 2.833 129 T HA -0.140 4.209 4.350 -0.001 0.000 0.269 129 T C 1.851 176.496 174.700 -0.092 0.000 1.054 129 T CA 1.716 63.789 62.100 -0.046 0.000 1.135 129 T CB -0.189 68.650 68.868 -0.048 0.000 0.869 129 T HN 0.611 nan 8.240 nan 0.000 0.466 130 K N 0.561 120.902 120.400 -0.097 0.000 2.063 130 K HA -0.049 4.270 4.320 -0.001 0.000 0.208 130 K C 2.642 179.030 176.600 -0.355 0.000 1.048 130 K CA 1.263 57.378 56.287 -0.286 0.000 0.928 130 K CB -0.504 31.882 32.500 -0.189 0.000 0.713 130 K HN 0.375 nan 8.250 nan 0.000 0.442 131 G N 1.485 110.264 108.800 -0.035 0.000 2.440 131 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 131 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 131 G C 1.510 176.447 174.900 0.062 0.000 1.154 131 G CA 0.764 45.940 45.100 0.126 0.000 0.767 131 G HN 0.145 nan 8.290 nan 0.000 0.552 132 I N 0.483 121.046 120.570 -0.012 0.000 2.179 132 I HA -0.161 4.008 4.170 -0.001 0.000 0.242 132 I C 2.678 178.777 176.117 -0.029 0.000 1.088 132 I CA 0.901 62.192 61.300 -0.016 0.000 1.357 132 I CB -0.214 37.766 38.000 -0.034 0.000 1.051 132 I HN 0.149 nan 8.210 nan 0.000 0.409 133 I N 0.109 120.613 120.570 -0.111 0.000 2.208 133 I HA -0.322 3.848 4.170 -0.001 0.000 0.245 133 I C 2.405 178.493 176.117 -0.047 0.000 1.097 133 I CA 1.760 62.981 61.300 -0.130 0.000 1.363 133 I CB -0.434 37.426 38.000 -0.232 0.000 1.051 133 I HN 0.094 nan 8.210 nan 0.000 0.413 134 F N 0.781 120.746 119.950 0.025 0.000 2.095 134 F HA -0.301 4.226 4.527 -0.001 0.000 0.298 134 F C 2.685 178.508 175.800 0.038 0.000 1.104 134 F CA 1.013 59.032 58.000 0.031 0.000 1.232 134 F CB -0.489 38.527 39.000 0.027 0.000 0.987 134 F HN 0.050 nan 8.300 nan 0.000 0.475 135 A N 0.080 123.036 122.820 0.225 0.000 1.933 135 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 135 A C 2.309 179.958 177.584 0.109 0.000 1.175 135 A CA 1.523 53.645 52.037 0.141 0.000 0.628 135 A CB -1.177 17.882 19.000 0.097 0.000 0.814 135 A HN 0.333 nan 8.150 nan 0.000 0.444 136 A N -0.849 122.018 122.820 0.079 0.000 1.972 136 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 136 A C 2.061 179.683 177.584 0.064 0.000 1.169 136 A CA 1.850 53.918 52.037 0.051 0.000 0.635 136 A CB -0.486 18.524 19.000 0.016 0.000 0.810 136 A HN 0.423 nan 8.150 nan 0.000 0.446 137 M N -0.300 119.360 119.600 0.099 0.000 2.267 137 M HA -0.097 4.382 4.480 -0.001 0.000 0.263 137 M C 2.000 178.399 176.300 0.165 0.000 1.063 137 M CA 1.157 56.528 55.300 0.118 0.000 1.090 137 M CB -1.305 31.397 32.600 0.169 0.000 1.392 137 M HN 0.258 nan 8.290 nan 0.000 0.422 138 V N -0.376 119.653 119.914 0.192 0.000 2.667 138 V HA -0.171 3.948 4.120 -0.001 0.000 0.252 138 V C 2.293 178.519 176.094 0.220 0.000 1.065 138 V CA 1.447 63.914 62.300 0.278 0.000 1.083 138 V CB -0.821 31.130 31.823 0.213 0.000 0.692 138 V HN 0.337 nan 8.190 nan 0.000 0.468 139 E N 1.128 121.392 120.200 0.107 0.000 2.130 139 E HA -0.230 4.120 4.350 -0.001 0.000 0.196 139 E C 2.130 178.714 176.600 -0.025 0.000 0.998 139 E CA 2.070 58.516 56.400 0.077 0.000 0.806 139 E CB -0.585 29.151 29.700 0.060 0.000 0.738 139 E HN 0.604 nan 8.360 nan 0.000 0.459 140 T N -0.278 114.140 114.554 -0.227 0.000 2.653 140 T HA -0.264 4.085 4.350 -0.001 0.000 0.267 140 T C 1.408 175.782 174.700 -0.543 0.000 1.037 140 T CA 2.079 63.868 62.100 -0.517 0.000 1.159 140 T CB -0.641 67.663 68.868 -0.940 0.000 0.859 140 T HN 0.376 nan 8.240 nan 0.000 0.449 141 Y N 0.735 121.087 120.300 0.087 0.000 2.457 141 Y HA 0.322 4.872 4.550 -0.001 0.000 0.292 141 Y C 2.609 178.580 175.900 0.119 0.000 1.125 141 Y CA 0.219 58.376 58.100 0.094 0.000 1.254 141 Y CB -0.427 38.091 38.460 0.096 0.000 1.012 141 Y HN 0.211 nan 8.280 nan 0.000 0.555 142 A N 0.359 123.301 122.820 0.202 0.000 1.929 142 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 142 A C 2.106 179.726 177.584 0.060 0.000 1.176 142 A CA 1.244 53.415 52.037 0.223 0.000 0.628 142 A CB -0.824 18.383 19.000 0.345 0.000 0.816 142 A HN 0.455 nan 8.150 nan 0.000 0.444 143 I N -0.175 120.361 120.570 -0.056 0.000 2.252 143 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 143 I C 2.311 178.410 176.117 -0.031 0.000 1.102 143 I CA 0.994 62.188 61.300 -0.176 0.000 1.385 143 I CB -0.318 37.592 38.000 -0.151 0.000 1.064 143 I HN 0.277 nan 8.210 nan 0.000 0.414 144 L N 0.372 121.589 121.223 -0.011 0.000 2.046 144 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 144 L C 2.711 179.629 176.870 0.079 0.000 1.077 144 L CA 1.614 56.474 54.840 0.033 0.000 0.747 144 L CB -1.309 40.781 42.059 0.052 0.000 0.896 144 L HN 0.331 nan 8.230 nan 0.000 0.432 145 G N -0.176 108.698 108.800 0.124 0.000 2.440 145 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.218 145 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.218 145 G C 1.487 176.483 174.900 0.159 0.000 1.154 145 G CA 0.738 45.932 45.100 0.157 0.000 0.767 145 G HN 0.299 nan 8.290 nan 0.000 0.552 146 F N 1.273 121.204 119.950 -0.032 0.000 2.102 146 F HA -0.073 4.454 4.527 -0.001 0.000 0.298 146 F C 2.696 178.504 175.800 0.015 0.000 1.105 146 F CA 1.414 59.380 58.000 -0.057 0.000 1.239 146 F CB -0.387 38.395 39.000 -0.362 0.000 0.991 146 F HN 0.006 nan 8.300 nan 0.000 0.474 147 V N 0.803 120.691 119.914 -0.044 0.000 2.295 147 V HA -0.319 3.800 4.120 -0.001 0.000 0.246 147 V C 2.508 178.581 176.094 -0.036 0.000 1.049 147 V CA 1.653 63.892 62.300 -0.102 0.000 1.024 147 V CB -0.673 31.131 31.823 -0.031 0.000 0.648 147 V HN 0.321 nan 8.190 nan 0.000 0.447 148 I N -0.050 120.522 120.570 0.003 0.000 2.179 148 I HA -0.192 3.978 4.170 -0.001 0.000 0.242 148 I C 2.626 178.749 176.117 0.010 0.000 1.088 148 I CA 1.658 62.970 61.300 0.019 0.000 1.357 148 I CB -1.404 36.619 38.000 0.039 0.000 1.051 148 I HN 0.280 nan 8.210 nan 0.000 0.409 149 S N 0.632 116.338 115.700 0.010 0.000 2.370 149 S HA -0.211 4.259 4.470 -0.001 0.000 0.226 149 S C 1.932 176.506 174.600 -0.043 0.000 1.033 149 S CA 1.339 59.545 58.200 0.009 0.000 1.011 149 S CB -0.487 62.746 63.200 0.055 0.000 0.852 149 S HN 0.388 nan 8.310 nan 0.000 0.457 150 F N 2.084 121.859 119.950 -0.291 0.000 2.075 150 F HA -0.085 4.441 4.527 -0.001 0.000 0.297 150 F C 1.884 177.592 175.800 -0.153 0.000 1.113 150 F CA 1.390 59.205 58.000 -0.308 0.000 1.218 150 F CB -0.352 38.337 39.000 -0.519 0.000 0.984 150 F HN 0.101 nan 8.300 nan 0.000 0.472 151 L N -0.226 121.040 121.223 0.071 0.000 2.042 151 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 151 L C 2.446 179.267 176.870 -0.082 0.000 1.076 151 L CA 1.225 56.070 54.840 0.009 0.000 0.749 151 L CB -0.803 41.280 42.059 0.040 0.000 0.893 151 L HN 0.252 nan 8.230 nan 0.000 0.432 152 L N -1.178 120.000 121.223 -0.075 0.000 2.156 152 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 152 L C 2.451 179.232 176.870 -0.148 0.000 1.095 152 L CA 0.525 55.307 54.840 -0.096 0.000 0.770 152 L CB -0.290 41.736 42.059 -0.056 0.000 0.914 152 L HN 0.067 nan 8.230 nan 0.000 0.439 153 V N 0.062 119.894 119.914 -0.137 0.000 2.307 153 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 153 V C 2.349 178.360 176.094 -0.139 0.000 1.045 153 V CA 1.417 63.670 62.300 -0.078 0.000 1.024 153 V CB -0.276 31.519 31.823 -0.047 0.000 0.651 153 V HN 0.343 nan 8.190 nan 0.000 0.449 154 L N 0.209 121.280 121.223 -0.253 0.000 2.187 154 L HA -0.168 4.171 4.340 -0.001 0.000 0.213 154 L C 1.854 178.631 176.870 -0.154 0.000 1.100 154 L CA 1.488 56.199 54.840 -0.215 0.000 0.765 154 L CB -0.520 41.387 42.059 -0.254 0.000 0.904 154 L HN 0.477 nan 8.230 nan 0.000 0.437 155 N N -0.551 118.046 118.700 -0.172 0.000 2.205 155 N HA 0.157 4.896 4.740 -0.001 0.000 0.201 155 N C 0.712 176.082 175.510 -0.233 0.000 1.128 155 N CA 0.003 52.958 53.050 -0.159 0.000 0.867 155 N CB 0.811 39.228 38.487 -0.117 0.000 0.996 155 N HN 0.151 nan 8.380 nan 0.000 0.503 156 A N 0.000 122.589 122.820 -0.385 0.000 2.254 156 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 156 A CA 0.000 51.666 52.037 -0.618 0.000 0.836 156 A CB 0.000 18.127 19.000 -1.455 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486