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 3kob_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVXXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI N 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 0.000 176.235 176.300 -0.109 0.000 1.140 1 M CA 0.000 55.367 55.300 0.113 0.000 0.988 1 M CB 0.000 32.641 32.600 0.069 0.000 1.302 2 R N 1.366 121.855 120.500 -0.018 0.000 2.621 2 R HA 0.957 5.294 4.340 -0.004 0.000 0.284 2 R C -1.200 175.082 176.300 -0.031 0.000 0.998 2 R CA -0.803 55.190 56.100 -0.178 0.000 0.895 2 R CB 2.758 32.906 30.300 -0.253 0.000 1.195 2 R HN 1.042 nan 8.270 nan 0.000 0.450 3 V N 2.864 122.718 119.914 -0.101 0.000 2.960 3 V HA 0.673 4.791 4.120 -0.004 0.000 0.315 3 V C -1.182 174.947 176.094 0.059 0.000 1.087 3 V CA -0.722 61.600 62.300 0.036 0.000 0.982 3 V CB 2.451 34.304 31.823 0.051 0.000 1.039 3 V HN 0.458 nan 8.190 nan 0.000 0.437 4 V N 5.657 125.682 119.914 0.184 0.000 2.588 4 V HA 0.553 4.671 4.120 -0.004 0.000 0.304 4 V C -0.580 175.626 176.094 0.186 0.000 1.042 4 V CA -0.544 61.899 62.300 0.238 0.000 0.877 4 V CB 1.793 33.815 31.823 0.331 0.000 0.996 4 V HN 0.633 nan 8.190 nan 0.000 0.425 5 I N 4.201 124.842 120.570 0.117 0.000 2.441 5 I HA 0.577 4.744 4.170 -0.004 0.000 0.295 5 I C -0.359 175.795 176.117 0.062 0.000 0.994 5 I CA -0.546 60.783 61.300 0.048 0.000 1.144 5 I CB 1.810 39.816 38.000 0.010 0.000 1.314 5 I HN 0.632 nan 8.210 nan 0.000 0.445 6 Q N 4.242 124.059 119.800 0.029 0.000 2.304 6 Q HA 0.398 4.735 4.340 -0.004 0.000 0.270 6 Q C -0.644 175.361 176.000 0.009 0.000 1.035 6 Q CA -0.803 55.027 55.803 0.045 0.000 0.781 6 Q CB 3.272 32.080 28.738 0.118 0.000 1.261 6 Q HN 0.441 nan 8.270 nan 0.000 0.444 7 R N 1.992 122.488 120.500 -0.008 0.000 2.351 7 R HA 0.209 4.547 4.340 -0.004 0.000 0.318 7 R C -0.166 176.162 176.300 0.047 0.000 1.055 7 R CA -0.085 56.010 56.100 -0.007 0.000 0.968 7 R CB 0.220 30.461 30.300 -0.098 0.000 0.974 7 R HN 0.472 nan 8.270 nan 0.000 0.439 8 V N 1.313 121.267 119.914 0.067 0.000 2.975 8 V HA 0.431 4.548 4.120 -0.004 0.000 0.318 8 V C 0.395 176.497 176.094 0.015 0.000 1.077 8 V CA -0.637 61.683 62.300 0.032 0.000 1.000 8 V CB 2.223 34.046 31.823 0.001 0.000 1.066 8 V HN 0.739 nan 8.190 nan 0.000 0.452 9 K N 1.210 121.603 120.400 -0.011 0.000 2.354 9 K HA 0.481 4.799 4.320 -0.004 0.000 0.194 9 K C 0.546 177.107 176.600 -0.066 0.000 1.045 9 K CA 0.847 57.104 56.287 -0.049 0.000 1.026 9 K CB 1.134 33.621 32.500 -0.021 0.000 0.866 9 K HN 1.121 nan 8.250 nan 0.000 0.530 10 G N 0.219 108.994 108.800 -0.042 0.000 2.387 10 G HA2 0.521 4.478 3.960 -0.004 0.000 0.294 10 G HA3 0.521 4.478 3.960 -0.004 0.000 0.294 10 G C -1.979 172.908 174.900 -0.022 0.000 1.509 10 G CA -0.385 44.692 45.100 -0.039 0.000 0.806 10 G HN 0.077 nan 8.290 nan 0.000 0.546 11 A N 0.157 122.964 122.820 -0.022 0.000 2.465 11 A HA 0.760 5.077 4.320 -0.004 0.000 0.292 11 A C -1.064 176.513 177.584 -0.011 0.000 1.041 11 A CA -0.432 51.596 52.037 -0.014 0.000 0.718 11 A CB 1.044 20.030 19.000 -0.024 0.000 1.266 11 A HN 0.856 nan 8.150 nan 0.000 0.403 12 I N 2.570 123.138 120.570 -0.004 0.000 2.377 12 I HA 0.509 4.676 4.170 -0.004 0.000 0.293 12 I C -0.671 175.445 176.117 -0.001 0.000 0.987 12 I CA -0.654 60.643 61.300 -0.005 0.000 1.185 12 I CB 1.698 39.695 38.000 -0.006 0.000 1.341 12 I HN 0.670 nan 8.210 nan 0.000 0.455 13 L N 6.160 127.381 121.223 -0.004 0.000 2.409 13 L HA 0.567 4.904 4.340 -0.004 0.000 0.272 13 L C -0.707 176.154 176.870 -0.015 0.000 0.980 13 L CA 0.105 54.945 54.840 -0.001 0.000 0.826 13 L CB 1.717 43.782 42.059 0.010 0.000 1.268 13 L HN 0.587 nan 8.230 nan 0.000 0.407 14 S N 2.792 118.470 115.700 -0.036 0.000 2.801 14 S HA 0.847 5.314 4.470 -0.004 0.000 0.312 14 S C -0.669 173.878 174.600 -0.088 0.000 1.112 14 S CA -0.243 57.919 58.200 -0.062 0.000 0.943 14 S CB 2.121 65.272 63.200 -0.082 0.000 1.269 14 S HN 0.643 nan 8.310 nan 0.000 0.558 28 E N 4.753 124.924 120.200 -0.050 0.000 2.145 28 E HA 0.537 4.884 4.350 -0.004 0.000 0.262 28 E C -0.414 176.169 176.600 -0.028 0.000 0.883 28 E CA -0.974 55.407 56.400 -0.031 0.000 0.748 28 E CB 1.404 31.090 29.700 -0.024 0.000 1.140 28 E HN 0.721 nan 8.360 nan 0.000 0.417 29 I N 3.521 124.078 120.570 -0.021 0.000 2.752 29 I HA 0.064 4.231 4.170 -0.004 0.000 0.289 29 I C 0.833 176.945 176.117 -0.008 0.000 1.197 29 I CA 0.369 61.660 61.300 -0.015 0.000 1.432 29 I CB 0.255 38.248 38.000 -0.012 0.000 1.359 29 I HN 0.675 nan 8.210 nan 0.000 0.571 30 I N 0.802 121.369 120.570 -0.004 0.000 4.922 30 I HA 0.382 4.550 4.170 -0.004 0.000 0.331 30 I C 0.522 176.644 176.117 0.009 0.000 1.260 30 I CA 0.005 61.307 61.300 0.004 0.000 1.366 30 I CB 0.571 38.577 38.000 0.010 0.000 1.386 30 I HN 0.512 nan 8.210 nan 0.000 0.483 31 S N 0.856 116.560 115.700 0.007 0.000 2.542 31 S HA 0.612 5.079 4.470 -0.004 0.000 0.293 31 S C -1.013 173.585 174.600 -0.004 0.000 1.089 31 S CA -0.393 57.810 58.200 0.005 0.000 0.961 31 S CB 2.254 65.461 63.200 0.012 0.000 1.062 31 S HN 0.371 nan 8.310 nan 0.000 0.483 32 E N 2.110 122.305 120.200 -0.009 0.000 2.307 32 E HA 0.454 4.801 4.350 -0.004 0.000 0.280 32 E C -1.414 175.175 176.600 -0.018 0.000 0.900 32 E CA -0.397 55.995 56.400 -0.013 0.000 0.790 32 E CB 1.232 30.925 29.700 -0.011 0.000 1.261 32 E HN 0.688 nan 8.360 nan 0.000 0.405 33 I N 0.726 121.282 120.570 -0.024 0.000 2.846 33 I HA 0.612 4.779 4.170 -0.004 0.000 0.307 33 I C -0.127 175.968 176.117 -0.037 0.000 1.053 33 I CA -0.811 60.471 61.300 -0.029 0.000 1.050 33 I CB 1.700 39.679 38.000 -0.034 0.000 1.239 33 I HN 0.234 nan 8.210 nan 0.000 0.439 34 K N 2.646 123.018 120.400 -0.048 0.000 3.283 34 K HA 0.358 4.675 4.320 -0.004 0.000 0.249 34 K C -0.137 176.385 176.600 -0.130 0.000 1.008 34 K CA -0.585 55.660 56.287 -0.071 0.000 1.687 34 K CB -0.488 31.975 32.500 -0.061 0.000 2.788 34 K HN 0.644 nan 8.250 nan 0.000 0.849 35 N N 0.784 119.342 118.700 -0.235 0.000 2.454 35 N HA 0.173 4.910 4.740 -0.004 0.000 0.254 35 N C 0.524 175.693 175.510 -0.568 0.000 1.228 35 N CA 1.029 53.767 53.050 -0.519 0.000 0.900 35 N CB 0.583 38.503 38.487 -0.944 0.000 1.089 35 N HN 0.638 nan 8.380 nan 0.000 0.449 36 G N 0.808 109.372 108.800 -0.394 0.000 2.384 36 G HA2 0.055 4.013 3.960 -0.004 0.000 0.150 36 G HA3 0.055 4.013 3.960 -0.004 0.000 0.150 36 G C -1.729 173.314 174.900 0.239 0.000 1.269 36 G CA -0.802 44.318 45.100 0.033 0.000 1.094 36 G HN 0.388 nan 8.290 nan 0.000 0.467 37 L N 0.818 122.137 121.223 0.160 0.000 2.365 37 L HA 0.718 5.055 4.340 -0.004 0.000 0.273 37 L C -0.015 176.828 176.870 -0.044 0.000 1.000 37 L CA -0.806 54.074 54.840 0.067 0.000 0.819 37 L CB 2.187 44.286 42.059 0.066 0.000 1.284 37 L HN 0.656 nan 8.230 nan 0.000 0.418 38 I N 1.455 121.964 120.570 -0.102 0.000 2.532 38 I HA 0.366 4.534 4.170 -0.004 0.000 0.292 38 I C -0.886 175.020 176.117 -0.352 0.000 1.014 38 I CA -0.023 61.123 61.300 -0.256 0.000 1.340 38 I CB 1.023 38.831 38.000 -0.318 0.000 1.422 38 I HN 0.644 nan 8.210 nan 0.000 0.528 39 C N 7.162 126.184 119.300 -0.464 0.000 2.381 39 C HA 0.454 4.912 4.460 -0.004 0.000 0.328 39 C C -0.709 174.048 174.990 -0.388 0.000 1.190 39 C CA -0.627 58.191 59.018 -0.333 0.000 1.369 39 C CB 0.179 27.814 27.740 -0.175 0.000 2.029 39 C HN 0.515 nan 8.230 nan 0.000 0.448 40 F N 4.283 124.274 119.950 0.068 0.000 2.361 40 F HA 0.613 5.138 4.527 -0.004 0.000 0.364 40 F C 0.037 175.908 175.800 0.118 0.000 1.120 40 F CA -0.676 57.377 58.000 0.089 0.000 1.102 40 F CB 0.781 39.818 39.000 0.063 0.000 1.183 40 F HN 0.378 nan 8.300 nan 0.000 0.476 41 L N 3.087 124.502 121.223 0.320 0.000 2.365 41 L HA 0.988 5.326 4.340 -0.004 0.000 0.273 41 L C -0.502 176.596 176.870 0.380 0.000 1.000 41 L CA -0.255 54.767 54.840 0.303 0.000 0.819 41 L CB 2.019 44.251 42.059 0.288 0.000 1.284 41 L HN 0.549 nan 8.230 nan 0.000 0.418 42 G N 5.184 114.221 108.800 0.396 0.000 2.617 42 G HA2 0.632 4.589 3.960 -0.004 0.000 0.306 42 G HA3 0.632 4.589 3.960 -0.004 0.000 0.306 42 G C -1.145 174.216 174.900 0.768 0.000 1.360 42 G CA -0.591 44.853 45.100 0.574 0.000 0.983 42 G HN 0.667 nan 8.290 nan 0.000 0.496 43 I N 1.681 122.633 120.570 0.636 0.000 2.440 43 I HA 0.291 4.458 4.170 -0.004 0.000 0.294 43 I C 0.330 176.441 176.117 -0.009 0.000 0.995 43 I CA -0.869 60.705 61.300 0.456 0.000 1.306 43 I CB 1.598 39.856 38.000 0.430 0.000 1.407 43 I HN 0.449 nan 8.210 nan 0.000 0.501 44 H N 5.050 124.014 119.070 -0.177 0.000 2.463 44 H HA 0.239 4.792 4.556 -0.004 0.000 0.332 44 H C 0.858 176.031 175.328 -0.258 0.000 1.127 44 H CA -0.062 55.673 56.048 -0.521 0.000 1.238 44 H CB 1.719 31.492 29.762 0.018 0.000 1.478 44 H HN 0.722 nan 8.280 nan 0.000 0.499 45 K N 3.344 123.241 120.400 -0.839 0.000 2.127 45 K HA -0.231 4.086 4.320 -0.004 0.000 0.212 45 K C 1.004 177.421 176.600 -0.306 0.000 1.050 45 K CA 2.249 58.213 56.287 -0.539 0.000 0.929 45 K CB -0.514 31.671 32.500 -0.525 0.000 0.715 45 K HN 0.666 nan 8.250 nan 0.000 0.457 46 N N 0.934 119.554 118.700 -0.134 0.000 2.321 46 N HA 0.101 4.839 4.740 -0.004 0.000 0.242 46 N C -1.077 174.580 175.510 0.244 0.000 1.141 46 N CA -0.283 52.857 53.050 0.150 0.000 0.864 46 N CB 0.367 38.986 38.487 0.220 0.000 1.100 46 N HN 0.461 nan 8.380 nan 0.000 0.510 47 D N 0.198 120.711 120.400 0.188 0.000 2.341 47 D HA 0.174 4.811 4.640 -0.004 0.000 0.245 47 D C 1.165 177.570 176.300 0.175 0.000 1.106 47 D CA 0.405 54.540 54.000 0.226 0.000 0.905 47 D CB 1.470 42.429 40.800 0.265 0.000 1.202 47 D HN 0.218 nan 8.370 nan 0.000 0.426 48 T N -2.087 112.655 114.554 0.313 0.000 2.586 48 T HA 0.183 4.531 4.350 -0.004 0.000 0.224 48 T C 1.006 176.059 174.700 0.589 0.000 0.878 48 T CA -0.775 61.548 62.100 0.371 0.000 1.153 48 T CB 0.516 69.540 68.868 0.261 0.000 1.777 48 T HN 0.564 nan 8.240 nan 0.000 0.522 49 W N 1.022 122.444 121.300 0.204 0.000 2.704 49 W HA 0.029 4.686 4.660 -0.005 0.000 0.266 49 W C 1.825 178.403 176.519 0.098 0.000 1.266 49 W CA 0.286 57.709 57.345 0.131 0.000 1.377 49 W CB 0.309 29.816 29.460 0.078 0.000 1.082 49 W HN 0.602 nan 8.180 nan 0.000 0.608 50 E N 1.206 121.524 120.200 0.196 0.000 2.070 50 E HA -0.254 4.094 4.350 -0.004 0.000 0.197 50 E C 1.198 177.834 176.600 0.060 0.000 1.004 50 E CA 2.028 58.486 56.400 0.096 0.000 0.805 50 E CB -0.863 28.915 29.700 0.129 0.000 0.744 50 E HN 0.392 nan 8.360 nan 0.000 0.451 51 D N 0.972 121.438 120.400 0.110 0.000 2.085 51 D HA -0.012 4.625 4.640 -0.004 0.000 0.199 51 D C 1.958 178.271 176.300 0.021 0.000 0.981 51 D CA 1.735 55.795 54.000 0.100 0.000 0.834 51 D CB -0.454 40.456 40.800 0.182 0.000 0.992 51 D HN 0.203 nan 8.370 nan 0.000 0.457 52 A N 0.865 123.684 122.820 -0.002 0.000 1.906 52 A HA -0.284 4.033 4.320 -0.004 0.000 0.222 52 A C 2.191 179.496 177.584 -0.465 0.000 1.282 52 A CA 1.750 53.612 52.037 -0.291 0.000 0.675 52 A CB -1.176 17.483 19.000 -0.568 0.000 0.838 52 A HN 0.228 nan 8.150 nan 0.000 0.469 53 L N -3.222 117.687 121.223 -0.524 0.000 1.993 53 L HA -0.148 4.190 4.340 -0.004 0.000 0.206 53 L C 2.536 179.269 176.870 -0.229 0.000 1.074 53 L CA 1.871 56.431 54.840 -0.467 0.000 0.746 53 L CB -1.016 40.772 42.059 -0.452 0.000 0.896 53 L HN 0.552 nan 8.230 nan 0.000 0.435 54 Y N 0.673 120.849 120.300 -0.205 0.000 2.096 54 Y HA -0.390 4.158 4.550 -0.004 0.000 0.276 54 Y C 2.592 178.403 175.900 -0.147 0.000 1.209 54 Y CA 1.676 59.691 58.100 -0.142 0.000 1.137 54 Y CB 0.018 38.423 38.460 -0.093 0.000 0.956 54 Y HN 0.060 nan 8.280 nan 0.000 0.506 55 I N 0.111 120.740 120.570 0.098 0.000 2.076 55 I HA -0.348 3.819 4.170 -0.004 0.000 0.237 55 I C 2.397 178.476 176.117 -0.064 0.000 1.059 55 I CA 1.870 63.195 61.300 0.042 0.000 1.317 55 I CB -1.273 36.743 38.000 0.028 0.000 1.037 55 I HN 0.327 nan 8.210 nan 0.000 0.398 56 I N 0.218 120.629 120.570 -0.264 0.000 2.087 56 I HA -0.399 3.768 4.170 -0.004 0.000 0.240 56 I C 2.789 178.734 176.117 -0.287 0.000 1.054 56 I CA 1.640 62.625 61.300 -0.525 0.000 1.311 56 I CB -0.606 36.815 38.000 -0.966 0.000 1.024 56 I HN 0.247 nan 8.210 nan 0.000 0.402 57 R N 1.130 121.457 120.500 -0.288 0.000 2.206 57 R HA -0.283 4.054 4.340 -0.004 0.000 0.240 57 R C 2.397 178.594 176.300 -0.173 0.000 1.117 57 R CA 2.238 58.196 56.100 -0.237 0.000 0.915 57 R CB -0.207 29.911 30.300 -0.303 0.000 0.888 57 R HN 0.179 nan 8.270 nan 0.000 0.432 58 K N 0.080 120.369 120.400 -0.184 0.000 2.113 58 K HA -0.179 4.138 4.320 -0.004 0.000 0.208 58 K C 2.227 178.807 176.600 -0.033 0.000 1.047 58 K CA 1.574 57.789 56.287 -0.120 0.000 0.928 58 K CB -0.757 31.691 32.500 -0.086 0.000 0.716 58 K HN 0.410 nan 8.250 nan 0.000 0.446 59 C N 0.736 120.051 119.300 0.025 0.000 2.429 59 C HA -0.054 4.403 4.460 -0.004 0.000 0.277 59 C C 2.684 177.730 174.990 0.092 0.000 1.262 59 C CA 0.511 59.592 59.018 0.104 0.000 1.733 59 C CB -0.847 27.059 27.740 0.277 0.000 2.010 59 C HN 0.376 nan 8.230 nan 0.000 0.483 60 L N 0.523 121.783 121.223 0.062 0.000 2.492 60 L HA 0.034 4.371 4.340 -0.004 0.000 0.223 60 L C 1.616 178.456 176.870 -0.050 0.000 1.132 60 L CA 1.002 55.835 54.840 -0.012 0.000 0.850 60 L CB -0.470 41.571 42.059 -0.031 0.000 0.966 60 L HN 0.517 nan 8.230 nan 0.000 0.454 61 N N -0.563 118.119 118.700 -0.030 0.000 2.159 61 N HA 0.204 4.941 4.740 -0.004 0.000 0.217 61 N C 0.186 175.693 175.510 -0.004 0.000 1.223 61 N CA -0.086 52.944 53.050 -0.034 0.000 0.896 61 N CB 1.350 39.795 38.487 -0.071 0.000 1.064 61 N HN 0.199 nan 8.380 nan 0.000 0.518 62 L N 2.470 123.701 121.223 0.012 0.000 2.369 62 L HA 0.195 4.532 4.340 -0.004 0.000 0.279 62 L C 0.370 177.279 176.870 0.064 0.000 1.108 62 L CA -0.158 54.687 54.840 0.008 0.000 0.852 62 L CB 0.398 42.441 42.059 -0.026 0.000 1.169 62 L HN -0.173 nan 8.230 nan 0.000 0.452 63 R N 5.464 126.015 120.500 0.086 0.000 2.435 63 R HA 0.084 4.421 4.340 -0.004 0.000 0.325 63 R C 0.474 176.906 176.300 0.220 0.000 1.149 63 R CA 0.128 56.330 56.100 0.170 0.000 0.995 63 R CB 0.206 30.599 30.300 0.155 0.000 1.008 63 R HN 0.685 nan 8.270 nan 0.000 0.470 64 L N 1.239 122.547 121.223 0.141 0.000 2.920 64 L HA 0.273 4.610 4.340 -0.004 0.000 0.257 64 L C 0.086 176.779 176.870 -0.295 0.000 1.150 64 L CA -0.184 54.637 54.840 -0.030 0.000 0.959 64 L CB 0.395 42.175 42.059 -0.464 0.000 1.321 64 L HN 0.512 nan 8.230 nan 0.000 0.555 65 W N 1.067 122.443 121.300 0.127 0.000 2.570 65 W HA 0.324 4.983 4.660 -0.001 0.000 0.337 65 W C -0.133 176.336 176.519 -0.083 0.000 1.067 65 W CA -0.852 56.498 57.345 0.008 0.000 1.229 65 W CB 1.045 30.544 29.460 0.065 0.000 1.355 65 W HN -0.058 nan 8.180 nan 0.000 0.555 66 N N 2.556 121.261 118.700 0.009 0.000 2.399 66 N HA 0.089 4.826 4.740 -0.004 0.000 0.250 66 N C -0.209 175.321 175.510 0.034 0.000 1.272 66 N CA 0.244 53.247 53.050 -0.078 0.000 0.928 66 N CB 0.561 38.936 38.487 -0.186 0.000 1.158 66 N HN 0.369 nan 8.380 nan 0.000 0.463 67 N N 0.516 119.217 118.700 0.002 0.000 2.635 67 N HA 0.047 4.784 4.740 -0.004 0.000 0.260 67 N C -1.001 174.507 175.510 -0.004 0.000 1.078 67 N CA -0.214 52.841 53.050 0.009 0.000 1.012 67 N CB 1.382 39.882 38.487 0.021 0.000 1.677 67 N HN 0.460 nan 8.380 nan 0.000 0.514 68 D N 2.161 122.556 120.400 -0.009 0.000 3.528 68 D HA -0.281 4.356 4.640 -0.004 0.000 0.163 68 D C 0.849 177.142 176.300 -0.012 0.000 1.069 68 D CA 2.168 56.163 54.000 -0.010 0.000 1.082 68 D CB -0.718 40.078 40.800 -0.007 0.000 0.538 68 D HN 0.773 nan 8.370 nan 0.000 0.579 69 N N 0.409 119.103 118.700 -0.010 0.000 2.081 69 N HA 0.005 4.743 4.740 -0.004 0.000 0.191 69 N C -0.048 175.451 175.510 -0.017 0.000 1.053 69 N CA 1.329 54.371 53.050 -0.012 0.000 0.846 69 N CB -0.314 38.169 38.487 -0.006 0.000 1.032 69 N HN 0.396 nan 8.380 nan 0.000 0.431 70 K N 1.171 121.568 120.400 -0.005 0.000 2.475 70 K HA -0.123 4.195 4.320 -0.004 0.000 0.259 70 K C 0.200 176.785 176.600 -0.025 0.000 1.029 70 K CA 0.550 56.839 56.287 0.002 0.000 1.137 70 K CB -0.387 32.124 32.500 0.019 0.000 0.774 70 K HN 0.430 nan 8.250 nan 0.000 0.475 71 T N -0.304 114.231 114.554 -0.032 0.000 2.902 71 T HA 0.253 4.600 4.350 -0.004 0.000 0.280 71 T C -0.274 174.404 174.700 -0.037 0.000 0.992 71 T CA -0.791 61.207 62.100 -0.170 0.000 1.015 71 T CB 0.318 69.049 68.868 -0.229 0.000 1.044 71 T HN 0.703 nan 8.240 nan 0.000 0.520 72 W N 0.524 121.840 121.300 0.026 0.000 7.223 72 W HA -0.170 4.488 4.660 -0.004 0.000 0.419 72 W C 0.478 177.018 176.519 0.033 0.000 1.661 72 W CA 0.764 58.117 57.345 0.013 0.000 1.173 72 W CB -1.699 27.756 29.460 -0.009 0.000 2.887 72 W HN 0.987 nan 8.180 nan 0.000 1.606 73 D N -0.100 120.409 120.400 0.182 0.000 2.615 73 D HA 0.029 4.666 4.640 -0.004 0.000 0.259 73 D C 0.879 177.262 176.300 0.138 0.000 0.999 73 D CA 0.823 54.903 54.000 0.134 0.000 0.938 73 D CB 0.364 41.208 40.800 0.074 0.000 1.121 73 D HN -0.265 nan 8.370 nan 0.000 0.487 74 K N 1.124 121.635 120.400 0.185 0.000 2.207 74 K HA 0.348 4.666 4.320 -0.004 0.000 0.255 74 K C -0.422 176.371 176.600 0.321 0.000 0.941 74 K CA -0.707 55.677 56.287 0.162 0.000 0.825 74 K CB 1.470 34.001 32.500 0.052 0.000 1.119 74 K HN 0.245 nan 8.250 nan 0.000 0.430 75 N N -0.711 118.118 118.700 0.216 0.000 2.418 75 N HA 0.107 4.844 4.740 -0.004 0.000 0.283 75 N C 0.914 176.597 175.510 0.289 0.000 1.267 75 N CA -0.646 52.590 53.050 0.309 0.000 0.975 75 N CB 0.002 38.568 38.487 0.130 0.000 1.167 75 N HN 0.112 nan 8.380 nan 0.000 0.581 76 V N -0.138 119.995 119.914 0.364 0.000 2.307 76 V HA -0.164 3.953 4.120 -0.004 0.000 0.245 76 V C 2.074 178.061 176.094 -0.178 0.000 1.045 76 V CA 1.751 64.162 62.300 0.185 0.000 1.024 76 V CB -0.827 31.181 31.823 0.309 0.000 0.651 76 V HN 0.696 nan 8.190 nan 0.000 0.449 77 K N -0.309 119.908 120.400 -0.306 0.000 2.074 77 K HA -0.205 4.112 4.320 -0.004 0.000 0.209 77 K C 1.814 178.306 176.600 -0.180 0.000 1.048 77 K CA 2.049 58.093 56.287 -0.404 0.000 0.926 77 K CB -0.362 31.934 32.500 -0.341 0.000 0.713 77 K HN 0.591 nan 8.250 nan 0.000 0.444 78 D N 1.049 121.354 120.400 -0.159 0.000 2.137 78 D HA -0.185 4.452 4.640 -0.004 0.000 0.193 78 D C 1.632 177.772 176.300 -0.267 0.000 0.993 78 D CA 1.167 55.074 54.000 -0.156 0.000 0.846 78 D CB -0.513 40.219 40.800 -0.112 0.000 0.990 78 D HN 0.131 nan 8.370 nan 0.000 0.448 79 L N 0.448 121.377 121.223 -0.491 0.000 2.784 79 L HA -0.068 4.270 4.340 -0.004 0.000 0.247 79 L C 0.041 176.455 176.870 -0.760 0.000 1.162 79 L CA 0.031 54.361 54.840 -0.851 0.000 0.881 79 L CB -1.189 39.860 42.059 -1.683 0.000 1.032 79 L HN 0.099 nan 8.230 nan 0.000 0.446 80 N N -0.493 118.008 118.700 -0.332 0.000 2.707 80 N HA -0.246 4.492 4.740 -0.004 0.000 0.253 80 N C -0.451 175.112 175.510 0.088 0.000 0.998 80 N CA 0.677 53.705 53.050 -0.036 0.000 0.751 80 N CB -0.766 37.710 38.487 -0.018 0.000 0.920 80 N HN 0.224 nan 8.380 nan 0.000 0.539 81 Y N 0.196 120.501 120.300 0.008 0.000 2.418 81 Y HA 0.431 4.978 4.550 -0.005 0.000 0.327 81 Y C 1.193 177.174 175.900 0.136 0.000 1.309 81 Y CA -1.153 56.932 58.100 -0.025 0.000 1.423 81 Y CB 0.676 39.021 38.460 -0.193 0.000 1.423 81 Y HN 0.102 nan 8.280 nan 0.000 0.532 82 E N 0.999 121.346 120.200 0.245 0.000 2.222 82 E HA 0.579 4.926 4.350 -0.004 0.000 0.272 82 E C -1.613 175.063 176.600 0.127 0.000 0.982 82 E CA -0.867 55.631 56.400 0.164 0.000 0.842 82 E CB 1.232 30.964 29.700 0.054 0.000 1.144 82 E HN 0.273 nan 8.360 nan 0.000 0.397 83 L N 0.151 121.420 121.223 0.077 0.000 2.385 83 L HA 0.494 4.832 4.340 -0.004 0.000 0.273 83 L C -1.061 175.736 176.870 -0.122 0.000 0.990 83 L CA -1.067 53.761 54.840 -0.021 0.000 0.821 83 L CB 0.681 42.719 42.059 -0.034 0.000 1.279 83 L HN 0.395 nan 8.230 nan 0.000 0.412 84 L N 4.681 125.825 121.223 -0.131 0.000 2.261 84 L HA 0.556 4.893 4.340 -0.004 0.000 0.289 84 L C -0.719 176.029 176.870 -0.202 0.000 1.059 84 L CA -0.022 54.729 54.840 -0.148 0.000 0.816 84 L CB 0.362 42.349 42.059 -0.120 0.000 1.191 84 L HN 0.484 nan 8.230 nan 0.000 0.431 85 I N 7.367 127.825 120.570 -0.187 0.000 2.291 85 I HA 0.292 4.460 4.170 -0.004 0.000 0.290 85 I C -0.293 175.856 176.117 0.054 0.000 1.050 85 I CA -0.412 60.790 61.300 -0.164 0.000 1.245 85 I CB 0.848 38.655 38.000 -0.322 0.000 1.405 85 I HN 0.275 nan 8.210 nan 0.000 0.478 86 V N 3.308 123.274 119.914 0.086 0.000 2.540 86 V HA 0.411 4.529 4.120 -0.004 0.000 0.302 86 V C 0.509 176.818 176.094 0.359 0.000 1.035 86 V CA -0.865 61.572 62.300 0.227 0.000 0.873 86 V CB 1.658 33.571 31.823 0.150 0.000 0.992 86 V HN 0.734 nan 8.190 nan 0.000 0.428 87 S N 2.963 118.902 115.700 0.399 0.000 2.443 87 S HA 0.251 4.718 4.470 -0.004 0.000 0.284 87 S C -0.177 174.534 174.600 0.184 0.000 1.206 87 S CA -0.122 58.283 58.200 0.343 0.000 1.074 87 S CB 0.161 63.455 63.200 0.157 0.000 0.963 87 S HN 0.828 nan 8.310 nan 0.000 0.501 88 Q N 5.049 124.987 119.800 0.231 0.000 2.454 88 Q HA 0.360 4.697 4.340 -0.004 0.000 0.255 88 Q C 0.231 176.284 176.000 0.088 0.000 1.034 88 Q CA -0.666 55.177 55.803 0.067 0.000 0.736 88 Q CB 0.199 29.008 28.738 0.118 0.000 1.210 88 Q HN 0.800 nan 8.270 nan 0.000 0.500 89 F N 0.862 120.852 119.950 0.067 0.000 2.502 89 F HA 0.057 4.582 4.527 -0.004 0.000 0.298 89 F C 1.522 177.430 175.800 0.179 0.000 1.111 89 F CA 1.007 59.078 58.000 0.119 0.000 1.445 89 F CB -0.756 38.211 39.000 -0.055 0.000 1.081 89 F HN 0.450 nan 8.300 nan 0.000 0.558 90 T N -1.574 112.742 114.554 -0.396 0.000 3.163 90 T HA 0.068 4.415 4.350 -0.004 0.000 0.260 90 T C 1.528 176.345 174.700 0.196 0.000 1.156 90 T CA 0.700 62.743 62.100 -0.095 0.000 1.072 90 T CB -0.896 67.736 68.868 -0.393 0.000 0.937 90 T HN 0.517 nan 8.240 nan 0.000 0.528 91 L N -1.122 120.196 121.223 0.157 0.000 2.240 91 L HA 0.251 4.588 4.340 -0.004 0.000 0.211 91 L C 1.473 178.353 176.870 0.016 0.000 1.106 91 L CA 0.743 55.619 54.840 0.060 0.000 0.793 91 L CB -0.371 41.694 42.059 0.010 0.000 0.927 91 L HN 0.245 nan 8.230 nan 0.000 0.446 92 F N 0.153 120.304 119.950 0.335 0.000 2.731 92 F HA 0.179 4.703 4.527 -0.005 0.000 0.304 92 F C 1.673 177.687 175.800 0.356 0.000 1.133 92 F CA -0.401 57.809 58.000 0.351 0.000 1.380 92 F CB -0.244 38.987 39.000 0.385 0.000 1.079 92 F HN -0.098 nan 8.300 nan 0.000 0.550 93 G N 1.741 110.815 108.800 0.456 0.000 2.821 93 G HA2 -0.078 3.879 3.960 -0.004 0.000 0.289 93 G HA3 -0.078 3.879 3.960 -0.004 0.000 0.289 93 G C 0.181 175.032 174.900 -0.082 0.000 0.771 93 G CA -0.531 44.540 45.100 -0.047 0.000 1.908 93 G HN 0.291 nan 8.290 nan 0.000 0.539 94 N N 1.566 120.244 118.700 -0.036 0.000 2.359 94 N HA -0.038 4.699 4.740 -0.004 0.000 0.261 94 N C 0.605 176.052 175.510 -0.104 0.000 1.267 94 N CA 1.012 54.040 53.050 -0.036 0.000 0.864 94 N CB 0.727 39.223 38.487 0.015 0.000 1.063 94 N HN 0.288 nan 8.380 nan 0.000 0.474 95 T N -0.739 113.769 114.554 -0.077 0.000 3.339 95 T HA 0.242 4.590 4.350 -0.004 0.000 0.292 95 T C 1.206 175.874 174.700 -0.053 0.000 1.012 95 T CA -0.112 61.941 62.100 -0.078 0.000 0.937 95 T CB 0.181 69.002 68.868 -0.078 0.000 1.164 95 T HN 0.552 nan 8.240 nan 0.000 0.509 96 K N 0.576 120.951 120.400 -0.042 0.000 2.486 96 K HA 0.425 4.743 4.320 -0.004 0.000 0.194 96 K C 1.478 178.058 176.600 -0.032 0.000 1.033 96 K CA 0.929 57.197 56.287 -0.032 0.000 1.004 96 K CB -0.966 31.522 32.500 -0.021 0.000 0.798 96 K HN 0.762 nan 8.250 nan 0.000 0.495 97 K N 1.063 121.438 120.400 -0.041 0.000 2.559 97 K HA 0.568 4.885 4.320 -0.004 0.000 0.236 97 K C 1.029 177.603 176.600 -0.043 0.000 1.185 97 K CA 0.011 56.273 56.287 -0.042 0.000 1.157 97 K CB -1.255 31.215 32.500 -0.049 0.000 1.782 97 K HN 1.391 nan 8.250 nan 0.000 0.419 98 G N 1.151 109.929 108.800 -0.036 0.000 2.633 98 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.263 98 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.263 98 G C 0.646 175.523 174.900 -0.037 0.000 1.310 98 G CA 0.312 45.392 45.100 -0.032 0.000 0.914 98 G HN 0.733 nan 8.290 nan 0.000 0.569 99 N N 1.328 120.010 118.700 -0.030 0.000 2.370 99 N HA 0.459 5.197 4.740 -0.004 0.000 0.198 99 N C 0.715 176.208 175.510 -0.028 0.000 1.156 99 N CA 1.074 54.107 53.050 -0.028 0.000 0.839 99 N CB 0.202 38.678 38.487 -0.019 0.000 0.989 99 N HN 0.876 nan 8.380 nan 0.000 0.468 100 K N 1.366 121.744 120.400 -0.037 0.000 2.244 100 K HA 0.459 4.776 4.320 -0.004 0.000 0.260 100 K C -2.913 173.623 176.600 -0.107 0.000 0.951 100 K CA -2.033 54.230 56.287 -0.040 0.000 0.826 100 K CB 0.453 32.945 32.500 -0.013 0.000 1.108 100 K HN -0.111 nan 8.250 nan 0.000 0.433 101 P HA 0.152 nan 4.420 nan 0.000 0.280 101 P C -0.981 175.921 177.300 -0.663 0.000 1.386 101 P CA -0.279 62.529 63.100 -0.486 0.000 0.899 101 P CB 0.282 31.565 31.700 -0.694 0.000 1.098 102 D N 2.214 122.415 120.400 -0.331 0.000 2.368 102 D HA -0.049 4.588 4.640 -0.004 0.000 0.268 102 D C -0.396 175.802 176.300 -0.169 0.000 1.298 102 D CA 0.063 53.979 54.000 -0.140 0.000 0.938 102 D CB -0.175 40.599 40.800 -0.044 0.000 1.101 102 D HN 0.203 nan 8.370 nan 0.000 0.509 103 F N 1.967 122.039 119.950 0.202 0.000 2.692 103 F HA 0.171 4.695 4.527 -0.004 0.000 0.303 103 F C 1.569 177.459 175.800 0.150 0.000 1.114 103 F CA -0.334 57.791 58.000 0.209 0.000 1.361 103 F CB -0.375 38.743 39.000 0.196 0.000 1.063 103 F HN 0.521 nan 8.300 nan 0.000 0.550 104 H N 0.096 119.259 119.070 0.155 0.000 2.431 104 H HA -0.171 4.382 4.556 -0.004 0.000 0.297 104 H C 2.066 177.407 175.328 0.022 0.000 1.115 104 H CA 1.785 57.875 56.048 0.070 0.000 1.277 104 H CB -0.146 29.639 29.762 0.037 0.000 1.372 104 H HN 0.276 nan 8.280 nan 0.000 0.516 105 L N -0.370 120.958 121.223 0.175 0.000 2.478 105 L HA 0.102 4.439 4.340 -0.004 0.000 0.223 105 L C 1.252 177.920 176.870 -0.336 0.000 1.140 105 L CA -0.059 54.797 54.840 0.027 0.000 0.842 105 L CB -0.149 42.096 42.059 0.311 0.000 0.953 105 L HN 0.197 nan 8.230 nan 0.000 0.452 106 A N 0.798 123.485 122.820 -0.222 0.000 2.425 106 A HA 0.115 4.433 4.320 -0.004 0.000 0.242 106 A C 0.405 177.805 177.584 -0.307 0.000 1.077 106 A CA -0.188 51.630 52.037 -0.365 0.000 0.781 106 A CB 0.170 19.162 19.000 -0.014 0.000 1.020 106 A HN 0.199 nan 8.150 nan 0.000 0.494 107 K N 1.596 121.827 120.400 -0.280 0.000 2.382 107 K HA 0.053 4.370 4.320 -0.004 0.000 0.275 107 K C 0.426 176.961 176.600 -0.108 0.000 1.009 107 K CA -0.302 55.869 56.287 -0.194 0.000 0.970 107 K CB 0.524 32.919 32.500 -0.176 0.000 0.934 107 K HN 0.801 nan 8.250 nan 0.000 0.479 108 E N 5.698 125.833 120.200 -0.108 0.000 2.384 108 E HA 0.001 4.349 4.350 -0.004 0.000 0.266 108 E C -1.926 174.668 176.600 -0.011 0.000 1.012 108 E CA -1.426 54.923 56.400 -0.085 0.000 0.901 108 E CB 0.825 30.470 29.700 -0.091 0.000 0.967 108 E HN 0.461 nan 8.360 nan 0.000 0.435 109 P HA -0.259 nan 4.420 nan 0.000 0.225 109 P C 0.870 178.273 177.300 0.172 0.000 1.154 109 P CA 2.023 65.196 63.100 0.122 0.000 0.933 109 P CB 0.092 31.802 31.700 0.017 0.000 0.790 110 N N -1.151 117.591 118.700 0.071 0.000 2.331 110 N HA -0.120 4.618 4.740 -0.004 0.000 0.180 110 N C 1.522 177.045 175.510 0.023 0.000 1.019 110 N CA 0.923 54.002 53.050 0.047 0.000 0.881 110 N CB -0.109 38.390 38.487 0.021 0.000 0.972 110 N HN 0.407 nan 8.380 nan 0.000 0.435 111 E N 0.647 120.859 120.200 0.021 0.000 2.276 111 E HA 0.105 4.452 4.350 -0.004 0.000 0.193 111 E C 1.972 178.608 176.600 0.061 0.000 0.983 111 E CA 0.148 56.559 56.400 0.018 0.000 0.861 111 E CB 0.124 29.810 29.700 -0.024 0.000 0.817 111 E HN 0.242 nan 8.360 nan 0.000 0.485 112 A N 1.594 124.466 122.820 0.087 0.000 1.883 112 A HA -0.195 4.122 4.320 -0.004 0.000 0.217 112 A C 2.111 179.666 177.584 -0.048 0.000 1.186 112 A CA 1.107 53.258 52.037 0.190 0.000 0.624 112 A CB -0.638 18.599 19.000 0.395 0.000 0.822 112 A HN 0.234 nan 8.150 nan 0.000 0.444 113 L N -0.134 120.809 121.223 -0.466 0.000 1.934 113 L HA -0.213 4.124 4.340 -0.004 0.000 0.227 113 L C 2.265 178.979 176.870 -0.261 0.000 1.084 113 L CA 2.564 56.860 54.840 -0.908 0.000 0.790 113 L CB -0.887 40.838 42.059 -0.557 0.000 0.896 113 L HN 0.436 nan 8.230 nan 0.000 0.437 114 I N -1.166 119.356 120.570 -0.081 0.000 2.143 114 I HA -0.381 3.786 4.170 -0.004 0.000 0.245 114 I C 2.189 178.383 176.117 0.128 0.000 1.068 114 I CA 1.871 63.188 61.300 0.029 0.000 1.326 114 I CB -0.542 37.483 38.000 0.042 0.000 1.028 114 I HN 0.458 nan 8.210 nan 0.000 0.412 115 F N 0.753 120.719 119.950 0.026 0.000 1.993 115 F HA -0.339 4.185 4.527 -0.004 0.000 0.297 115 F C 2.446 178.361 175.800 0.191 0.000 1.177 115 F CA 2.422 60.492 58.000 0.116 0.000 1.182 115 F CB -1.562 37.519 39.000 0.133 0.000 0.958 115 F HN 0.319 nan 8.300 nan 0.000 0.496 116 Y N 1.373 121.721 120.300 0.080 0.000 2.278 116 Y HA -0.434 4.114 4.550 -0.004 0.000 0.276 116 Y C 1.703 177.599 175.900 -0.007 0.000 1.273 116 Y CA 2.387 60.500 58.100 0.022 0.000 1.172 116 Y CB -0.763 37.701 38.460 0.007 0.000 0.943 116 Y HN 0.264 nan 8.280 nan 0.000 0.537 117 N N -0.457 118.319 118.700 0.126 0.000 2.353 117 N HA 0.014 4.751 4.740 -0.004 0.000 0.185 117 N C 1.078 176.608 175.510 0.033 0.000 1.098 117 N CA 0.836 53.930 53.050 0.073 0.000 0.872 117 N CB -0.007 38.545 38.487 0.109 0.000 0.970 117 N HN 0.441 nan 8.380 nan 0.000 0.467 118 K N -0.010 120.405 120.400 0.025 0.000 2.361 118 K HA 0.238 4.556 4.320 -0.004 0.000 0.196 118 K C 1.319 178.046 176.600 0.212 0.000 1.039 118 K CA 0.276 56.616 56.287 0.089 0.000 1.001 118 K CB 0.421 32.923 32.500 0.003 0.000 0.795 118 K HN 0.121 nan 8.250 nan 0.000 0.495 119 I N 0.974 121.555 120.570 0.018 0.000 2.400 119 I HA -0.186 3.981 4.170 -0.004 0.000 0.248 119 I C 1.705 177.836 176.117 0.023 0.000 1.109 119 I CA 0.537 61.770 61.300 -0.113 0.000 1.425 119 I CB 0.072 37.937 38.000 -0.226 0.000 1.094 119 I HN 0.038 nan 8.210 nan 0.000 0.425 120 I N 0.484 121.059 120.570 0.009 0.000 2.315 120 I HA -0.309 3.859 4.170 -0.004 0.000 0.251 120 I C 1.557 177.747 176.117 0.121 0.000 1.125 120 I CA 1.713 63.065 61.300 0.087 0.000 1.392 120 I CB -1.452 36.517 38.000 -0.050 0.000 1.065 120 I HN 0.235 nan 8.210 nan 0.000 0.424 121 D N -0.036 120.415 120.400 0.086 0.000 2.363 121 D HA -0.102 4.535 4.640 -0.004 0.000 0.226 121 D C 1.899 178.262 176.300 0.104 0.000 1.020 121 D CA 0.441 54.497 54.000 0.093 0.000 0.892 121 D CB 0.238 41.089 40.800 0.084 0.000 0.900 121 D HN 0.299 nan 8.370 nan 0.000 0.531 122 E N -1.757 118.479 120.200 0.060 0.000 2.414 122 E HA 0.114 4.461 4.350 -0.004 0.000 0.208 122 E C 1.096 177.656 176.600 -0.067 0.000 0.820 122 E CA 0.058 56.445 56.400 -0.022 0.000 1.143 122 E CB -0.021 29.590 29.700 -0.149 0.000 1.150 122 E HN 0.053 nan 8.360 nan 0.000 0.540 123 F N 1.767 121.701 119.950 -0.028 0.000 2.026 123 F HA -0.122 4.402 4.527 -0.005 0.000 0.296 123 F C 2.106 177.932 175.800 0.043 0.000 1.133 123 F CA 1.701 59.706 58.000 0.009 0.000 1.188 123 F CB -0.386 38.608 39.000 -0.010 0.000 0.968 123 F HN -0.045 nan 8.300 nan 0.000 0.476 124 K N 0.034 120.570 120.400 0.227 0.000 2.044 124 K HA -0.263 4.055 4.320 -0.004 0.000 0.210 124 K C 2.092 178.739 176.600 0.078 0.000 1.049 124 K CA 1.887 58.239 56.287 0.108 0.000 0.927 124 K CB -0.297 32.245 32.500 0.069 0.000 0.713 124 K HN 0.091 nan 8.250 nan 0.000 0.443 125 K N 1.052 121.498 120.400 0.077 0.000 1.969 125 K HA -0.219 4.099 4.320 -0.004 0.000 0.216 125 K C 2.257 178.896 176.600 0.065 0.000 1.048 125 K CA 1.917 58.239 56.287 0.058 0.000 0.948 125 K CB -0.005 32.530 32.500 0.058 0.000 0.726 125 K HN 0.140 nan 8.250 nan 0.000 0.442 126 Q N -1.351 118.489 119.800 0.067 0.000 2.016 126 Q HA -0.176 4.161 4.340 -0.004 0.000 0.200 126 Q C 1.809 177.903 176.000 0.157 0.000 0.978 126 Q CA 1.500 57.344 55.803 0.068 0.000 0.833 126 Q CB -0.260 28.480 28.738 0.002 0.000 0.895 126 Q HN 0.320 nan 8.270 nan 0.000 0.427 127 Y N 1.303 121.631 120.300 0.046 0.000 2.769 127 Y HA 0.026 4.573 4.550 -0.005 0.000 0.230 127 Y C 0.592 176.516 175.900 0.040 0.000 0.966 127 Y CA 0.699 58.831 58.100 0.054 0.000 0.993 127 Y CB -0.187 38.331 38.460 0.096 0.000 1.064 127 Y HN 0.125 nan 8.280 nan 0.000 0.468 128 N N -0.301 118.314 118.700 -0.143 0.000 2.710 128 N HA 0.029 4.767 4.740 -0.004 0.000 0.257 128 N C -0.435 174.965 175.510 -0.184 0.000 1.327 128 N CA 0.116 53.034 53.050 -0.219 0.000 0.861 128 N CB 1.358 39.628 38.487 -0.361 0.000 1.532 128 N HN 0.286 nan 8.380 nan 0.000 0.499 129 D N 0.440 120.775 120.400 -0.108 0.000 2.218 129 D HA -0.155 4.482 4.640 -0.004 0.000 0.204 129 D C 1.027 177.270 176.300 -0.094 0.000 0.976 129 D CA 1.411 55.370 54.000 -0.068 0.000 0.853 129 D CB 0.144 40.920 40.800 -0.041 0.000 0.939 129 D HN 0.584 nan 8.370 nan 0.000 0.481 130 D N -0.587 119.724 120.400 -0.148 0.000 2.162 130 D HA -0.054 4.584 4.640 -0.004 0.000 0.203 130 D C 1.280 177.506 176.300 -0.122 0.000 0.967 130 D CA 0.866 54.792 54.000 -0.123 0.000 0.840 130 D CB 0.145 40.869 40.800 -0.126 0.000 0.972 130 D HN 0.028 nan 8.370 nan 0.000 0.482 131 K N 0.118 120.399 120.400 -0.197 0.000 2.417 131 K HA 0.113 4.430 4.320 -0.004 0.000 0.196 131 K C 0.002 176.579 176.600 -0.039 0.000 1.023 131 K CA -0.112 56.108 56.287 -0.112 0.000 1.122 131 K CB 1.160 33.575 32.500 -0.141 0.000 0.850 131 K HN 0.241 nan 8.250 nan 0.000 0.521 132 I N 2.077 122.611 120.570 -0.060 0.000 2.306 132 I HA 0.216 4.383 4.170 -0.004 0.000 0.288 132 I C -0.180 175.900 176.117 -0.062 0.000 1.036 132 I CA -0.768 60.492 61.300 -0.066 0.000 1.221 132 I CB 0.645 38.619 38.000 -0.043 0.000 1.385 132 I HN -0.269 nan 8.210 nan 0.000 0.472 133 K N 6.515 126.871 120.400 -0.074 0.000 2.207 133 K HA 0.716 5.034 4.320 -0.004 0.000 0.255 133 K C -0.021 176.558 176.600 -0.035 0.000 0.941 133 K CA -0.478 55.784 56.287 -0.042 0.000 0.825 133 K CB 2.532 35.012 32.500 -0.032 0.000 1.119 133 K HN 0.586 nan 8.250 nan 0.000 0.430 134 I N -2.462 118.123 120.570 0.025 0.000 3.786 134 I HA 0.895 5.063 4.170 -0.004 0.000 0.267 134 I C 0.022 176.207 176.117 0.113 0.000 1.209 134 I CA -1.230 60.133 61.300 0.104 0.000 1.157 134 I CB 1.866 39.981 38.000 0.192 0.000 1.399 134 I HN 0.510 nan 8.210 nan 0.000 0.502 135 G N -0.461 108.444 108.800 0.175 0.000 2.673 135 G HA2 0.522 4.479 3.960 -0.004 0.000 0.292 135 G HA3 0.522 4.479 3.960 -0.004 0.000 0.292 135 G C -1.234 173.749 174.900 0.138 0.000 1.450 135 G CA -0.365 44.809 45.100 0.124 0.000 0.837 135 G HN 0.798 nan 8.290 nan 0.000 0.505 136 K N 0.474 120.930 120.400 0.094 0.000 2.163 136 K HA 0.381 4.699 4.320 -0.004 0.000 0.267 136 K C 0.212 176.865 176.600 0.088 0.000 1.098 136 K CA -0.417 55.927 56.287 0.094 0.000 1.062 136 K CB -0.713 31.825 32.500 0.063 0.000 1.033 136 K HN 1.110 nan 8.250 nan 0.000 0.396 137 F N 2.428 122.337 119.950 -0.068 0.000 2.514 137 F HA 0.271 4.795 4.527 -0.005 0.000 0.399 137 F C 1.351 177.110 175.800 -0.069 0.000 1.011 137 F CA 1.490 59.389 58.000 -0.169 0.000 1.109 137 F CB -0.203 38.591 39.000 -0.344 0.000 0.980 137 F HN 1.033 nan 8.300 nan 0.000 0.538 138 G N 4.917 113.372 108.800 -0.576 0.000 2.473 138 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.289 138 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.289 138 G C -0.731 174.110 174.900 -0.098 0.000 1.084 138 G CA -0.047 44.834 45.100 -0.365 0.000 1.215 138 G HN 0.914 nan 8.290 nan 0.000 0.527 139 N N -0.978 117.700 118.700 -0.036 0.000 2.484 139 N HA 0.290 5.028 4.740 -0.004 0.000 0.269 139 N C -1.051 174.527 175.510 0.113 0.000 1.237 139 N CA -0.801 52.275 53.050 0.043 0.000 0.838 139 N CB 1.520 40.033 38.487 0.042 0.000 1.593 139 N HN 0.196 nan 8.380 nan 0.000 0.485 140 Y N 2.390 122.682 120.300 -0.014 0.000 2.713 140 Y HA 0.182 4.730 4.550 -0.004 0.000 0.341 140 Y C -0.415 175.484 175.900 -0.002 0.000 1.167 140 Y CA 0.469 58.563 58.100 -0.010 0.000 1.503 140 Y CB -0.098 38.359 38.460 -0.005 0.000 1.199 140 Y HN 0.405 nan 8.280 nan 0.000 0.525 141 M N 5.174 124.826 119.600 0.087 0.000 2.578 141 M HA 0.293 4.770 4.480 -0.004 0.000 0.321 141 M C -0.724 175.498 176.300 -0.131 0.000 1.182 141 M CA -0.666 54.592 55.300 -0.070 0.000 0.965 141 M CB 1.665 34.282 32.600 0.028 0.000 1.694 141 M HN 0.580 nan 8.290 nan 0.000 0.461 142 N N 1.938 120.545 118.700 -0.156 0.000 2.483 142 N HA 0.541 5.278 4.740 -0.004 0.000 0.267 142 N C -1.755 173.741 175.510 -0.023 0.000 0.998 142 N CA -0.245 52.747 53.050 -0.096 0.000 0.918 142 N CB 1.130 39.522 38.487 -0.159 0.000 1.215 142 N HN 0.491 nan 8.380 nan 0.000 0.500 143 I N 1.669 122.257 120.570 0.029 0.000 2.382 143 I HA 0.272 4.439 4.170 -0.004 0.000 0.286 143 I C -0.549 175.599 176.117 0.051 0.000 1.002 143 I CA -0.833 60.498 61.300 0.051 0.000 1.135 143 I CB 1.346 39.411 38.000 0.107 0.000 1.288 143 I HN 0.283 nan 8.210 nan 0.000 0.448 144 D N 6.654 127.072 120.400 0.029 0.000 2.343 144 D HA 0.236 4.873 4.640 -0.004 0.000 0.255 144 D C -0.430 175.890 176.300 0.033 0.000 1.187 144 D CA 0.155 54.171 54.000 0.027 0.000 0.875 144 D CB 2.245 43.052 40.800 0.012 0.000 1.136 144 D HN 0.090 nan 8.370 nan 0.000 0.469 145 V N 2.945 122.885 119.914 0.044 0.000 2.409 145 V HA 0.163 4.280 4.120 -0.004 0.000 0.290 145 V C 0.377 176.492 176.094 0.034 0.000 1.017 145 V CA -0.778 61.550 62.300 0.046 0.000 0.841 145 V CB 1.703 33.577 31.823 0.084 0.000 1.003 145 V HN 0.410 nan 8.190 nan 0.000 0.426 146 T N 4.924 119.490 114.554 0.021 0.000 2.737 146 T HA 0.219 4.566 4.350 -0.004 0.000 0.296 146 T C 0.231 174.946 174.700 0.025 0.000 0.922 146 T CA -0.023 62.088 62.100 0.018 0.000 1.079 146 T CB -0.071 68.802 68.868 0.008 0.000 0.892 146 T HN 0.550 nan 8.240 nan 0.000 0.514 147 N N 2.889 121.608 118.700 0.032 0.000 2.498 147 N HA 0.154 4.891 4.740 -0.004 0.000 0.287 147 N C -0.765 174.766 175.510 0.035 0.000 1.097 147 N CA -0.354 52.719 53.050 0.038 0.000 0.973 147 N CB 1.499 40.012 38.487 0.044 0.000 1.153 147 N HN 0.545 nan 8.380 nan 0.000 0.472 148 D N 1.360 121.784 120.400 0.040 0.000 2.514 148 D HA 0.413 5.050 4.640 -0.004 0.000 0.267 148 D C 0.696 177.015 176.300 0.032 0.000 1.165 148 D CA -0.169 53.859 54.000 0.047 0.000 0.958 148 D CB -0.135 40.717 40.800 0.087 0.000 0.992 148 D HN 0.837 nan 8.370 nan 0.000 0.506 149 G N 3.294 112.110 108.800 0.026 0.000 4.241 149 G HA2 -0.119 3.839 3.960 -0.004 0.000 0.193 149 G HA3 -0.119 3.839 3.960 -0.004 0.000 0.193 149 G C -1.815 173.101 174.900 0.027 0.000 1.789 149 G CA -0.295 44.817 45.100 0.019 0.000 1.025 149 G HN 0.482 nan 8.290 nan 0.000 0.346 150 P HA 0.742 nan 4.420 nan 0.000 0.279 150 P C -1.129 176.200 177.300 0.048 0.000 1.276 150 P CA -0.422 62.700 63.100 0.037 0.000 0.801 150 P CB 2.049 33.773 31.700 0.040 0.000 1.127 151 V N 0.396 120.335 119.914 0.043 0.000 2.443 151 V HA 0.349 4.466 4.120 -0.004 0.000 0.293 151 V C -0.274 175.844 176.094 0.040 0.000 1.021 151 V CA -0.289 62.047 62.300 0.059 0.000 0.848 151 V CB 1.678 33.538 31.823 0.061 0.000 0.998 151 V HN 0.700 nan 8.190 nan 0.000 0.424 152 T N 6.297 120.878 114.554 0.045 0.000 2.824 152 T HA 0.671 5.018 4.350 -0.004 0.000 0.282 152 T C -0.687 174.035 174.700 0.037 0.000 0.993 152 T CA -0.417 61.713 62.100 0.051 0.000 0.967 152 T CB 1.558 70.464 68.868 0.064 0.000 0.960 152 T HN 0.273 nan 8.240 nan 0.000 0.441 153 I N 3.165 123.763 120.570 0.048 0.000 2.533 153 I HA 0.410 4.577 4.170 -0.004 0.000 0.290 153 I C -1.000 175.181 176.117 0.107 0.000 1.056 153 I CA -1.012 60.311 61.300 0.038 0.000 1.057 153 I CB 2.010 39.996 38.000 -0.023 0.000 1.240 153 I HN 0.708 nan 8.210 nan 0.000 0.423 154 Y N 7.192 127.479 120.300 -0.022 0.000 2.528 154 Y HA 0.788 5.335 4.550 -0.004 0.000 0.335 154 Y C -1.084 174.801 175.900 -0.024 0.000 1.093 154 Y CA -0.735 57.355 58.100 -0.017 0.000 1.134 154 Y CB 1.759 40.201 38.460 -0.030 0.000 1.253 154 Y HN 0.448 nan 8.280 nan 0.000 0.478 155 I N 3.882 123.874 120.570 -0.963 0.000 2.722 155 I HA 0.223 4.390 4.170 -0.004 0.000 0.292 155 I C -1.759 173.670 176.117 -1.145 0.000 1.267 155 I CA -0.676 60.162 61.300 -0.770 0.000 1.036 155 I CB 2.101 39.912 38.000 -0.315 0.000 1.281 155 I HN 0.561 nan 8.210 nan 0.000 0.423 156 D N 3.202 123.162 120.400 -0.732 0.000 2.408 156 D HA 0.245 4.882 4.640 -0.004 0.000 0.243 156 D C 0.709 176.768 176.300 -0.402 0.000 1.075 156 D CA -0.263 53.446 54.000 -0.485 0.000 0.832 156 D CB 2.013 42.700 40.800 -0.188 0.000 1.162 156 D HN 0.636 nan 8.370 nan 0.000 0.515 157 T N 0.681 114.957 114.554 -0.464 0.000 3.361 157 T HA -0.016 4.331 4.350 -0.004 0.000 0.251 157 T C 0.914 175.472 174.700 -0.236 0.000 1.131 157 T CA 0.625 62.462 62.100 -0.438 0.000 1.001 157 T CB -0.146 68.526 68.868 -0.327 0.000 1.003 157 T HN 0.343 nan 8.240 nan 0.000 0.558 158 H N 1.257 120.229 119.070 -0.164 0.000 2.460 158 H HA 0.192 4.746 4.556 -0.004 0.000 0.297 158 H C 1.529 176.799 175.328 -0.097 0.000 1.023 158 H CA 0.682 56.660 56.048 -0.115 0.000 1.321 158 H CB -0.293 29.412 29.762 -0.094 0.000 1.455 158 H HN 0.426 nan 8.280 nan 0.000 0.539 159 D N 1.044 121.459 120.400 0.026 0.000 2.117 159 D HA -0.101 4.536 4.640 -0.004 0.000 0.197 159 D C 1.565 177.841 176.300 -0.040 0.000 0.987 159 D CA 0.553 54.550 54.000 -0.004 0.000 0.829 159 D CB 0.187 40.984 40.800 -0.005 0.000 0.961 159 D HN 0.135 nan 8.370 nan 0.000 0.460 160 I N 0.340 120.846 120.570 -0.108 0.000 2.671 160 I HA 0.045 4.212 4.170 -0.004 0.000 0.175 160 I C 0.414 176.457 176.117 -0.124 0.000 1.409 160 I CA 0.152 61.359 61.300 -0.155 0.000 0.573 160 I CB -0.194 37.601 38.000 -0.343 0.000 1.881 160 I HN -0.047 nan 8.210 nan 0.000 1.051 161 N N 0.000 118.601 118.700 -0.165 0.000 1.763 161 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 161 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 161 N CB 0.000 38.492 38.487 0.008 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667