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 3fwb_1_A DATA FIRST_RESID 9 DATA SEQUENCE QSGPLNSELL EEQKQEIYEA FSLFDMNNDG FLDYHELKVA MKALGFELPK DATA SEQUENCE REILDLIDEY DSEGRHLMKY DDFYIVMGEK ILKRDPLDEI KRAFQLFDDD DATA SEQUENCE HTGKISIKNL RRVAKELGET LTDEELRAMI EEFDLDGDGE INENEFIAIC DATA SEQUENCE TDS 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.023 176.000 0.038 0.000 1.003 9 Q CA 0.000 55.827 55.803 0.039 0.000 1.022 9 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 10 S N 0.457 116.178 115.700 0.035 0.000 2.528 10 S HA 0.648 5.128 4.470 0.018 0.000 0.277 10 S C 1.003 175.619 174.600 0.027 0.000 1.297 10 S CA 1.146 59.367 58.200 0.035 0.000 1.052 10 S CB 1.139 64.344 63.200 0.009 0.000 0.917 10 S HN 0.933 nan 8.310 nan 0.000 0.492 11 G N 5.161 113.983 108.800 0.037 0.000 2.981 11 G HA2 -0.155 3.815 3.960 0.018 0.000 0.198 11 G HA3 -0.155 3.815 3.960 0.018 0.000 0.198 11 G C -1.904 173.013 174.900 0.028 0.000 1.806 11 G CA -0.228 44.889 45.100 0.027 0.000 1.374 11 G HN 0.596 nan 8.290 nan 0.000 0.555 12 P HA 0.114 nan 4.420 nan 0.000 0.222 12 P C 1.930 179.239 177.300 0.014 0.000 1.147 12 P CA 1.079 64.187 63.100 0.015 0.000 0.790 12 P CB 0.020 31.725 31.700 0.010 0.000 0.780 13 L N 0.617 121.855 121.223 0.024 0.000 2.145 13 L HA 0.010 4.360 4.340 0.018 0.000 0.201 13 L C 1.312 178.202 176.870 0.032 0.000 1.075 13 L CA 1.732 56.580 54.840 0.012 0.000 0.773 13 L CB -1.174 40.886 42.059 0.002 0.000 0.936 13 L HN -0.041 nan 8.230 nan 0.000 0.451 14 N N -1.132 117.620 118.700 0.086 0.000 2.449 14 N HA -0.065 4.686 4.740 0.018 0.000 0.191 14 N C 1.349 176.897 175.510 0.063 0.000 1.161 14 N CA 0.816 53.932 53.050 0.111 0.000 0.863 14 N CB -0.618 37.990 38.487 0.201 0.000 0.980 14 N HN 0.490 nan 8.380 nan 0.000 0.458 15 S N 0.318 116.042 115.700 0.039 0.000 2.470 15 S HA -0.022 4.459 4.470 0.018 0.000 0.222 15 S C 1.229 175.840 174.600 0.018 0.000 1.024 15 S CA 0.022 58.237 58.200 0.025 0.000 0.931 15 S CB -0.328 62.883 63.200 0.018 0.000 0.791 15 S HN 0.535 nan 8.310 nan 0.000 0.513 16 E N 0.641 120.850 120.200 0.014 0.000 2.481 16 E HA 0.341 4.702 4.350 0.018 0.000 0.198 16 E C -0.004 176.597 176.600 0.002 0.000 1.027 16 E CA -0.343 56.060 56.400 0.005 0.000 0.900 16 E CB -0.025 29.674 29.700 -0.002 0.000 0.993 16 E HN 0.414 nan 8.360 nan 0.000 0.482 17 L N 2.169 123.396 121.223 0.007 0.000 2.350 17 L HA 0.301 4.651 4.340 0.018 0.000 0.275 17 L C 0.220 177.104 176.870 0.023 0.000 1.099 17 L CA -0.728 54.114 54.840 0.004 0.000 0.808 17 L CB 1.069 43.123 42.059 -0.007 0.000 1.149 17 L HN 0.092 nan 8.230 nan 0.000 0.442 18 L N 1.983 123.219 121.223 0.022 0.000 2.452 18 L HA 0.059 4.410 4.340 0.018 0.000 0.267 18 L C 1.313 178.210 176.870 0.044 0.000 1.188 18 L CA -0.205 54.653 54.840 0.029 0.000 0.821 18 L CB 0.465 42.539 42.059 0.024 0.000 1.102 18 L HN 0.606 nan 8.230 nan 0.000 0.470 19 E N 1.046 121.272 120.200 0.043 0.000 2.118 19 E HA -0.255 4.105 4.350 0.018 0.000 0.195 19 E C 1.841 178.478 176.600 0.063 0.000 0.992 19 E CA 1.761 58.192 56.400 0.052 0.000 0.804 19 E CB 0.066 29.788 29.700 0.037 0.000 0.741 19 E HN 0.685 nan 8.360 nan 0.000 0.458 20 E N -0.023 120.209 120.200 0.053 0.000 2.150 20 E HA -0.251 4.109 4.350 0.018 0.000 0.193 20 E C 1.853 178.497 176.600 0.074 0.000 0.985 20 E CA 1.056 57.492 56.400 0.060 0.000 0.814 20 E CB -0.229 29.501 29.700 0.049 0.000 0.752 20 E HN 0.369 nan 8.360 nan 0.000 0.466 21 Q N 0.606 120.444 119.800 0.063 0.000 2.172 21 Q HA -0.045 4.305 4.340 0.018 0.000 0.200 21 Q C 2.023 178.073 176.000 0.084 0.000 0.964 21 Q CA 1.189 57.028 55.803 0.059 0.000 0.855 21 Q CB 0.092 28.847 28.738 0.028 0.000 0.918 21 Q HN 0.279 nan 8.270 nan 0.000 0.444 22 K N 0.172 120.641 120.400 0.116 0.000 2.062 22 K HA -0.105 4.225 4.320 0.018 0.000 0.205 22 K C 2.171 178.938 176.600 0.278 0.000 1.051 22 K CA 0.688 57.105 56.287 0.217 0.000 0.941 22 K CB 0.063 32.710 32.500 0.245 0.000 0.719 22 K HN 0.065 nan 8.250 nan 0.000 0.440 23 Q N 1.182 121.102 119.800 0.201 0.000 2.077 23 Q HA -0.231 4.119 4.340 0.018 0.000 0.206 23 Q C 2.006 178.166 176.000 0.267 0.000 0.989 23 Q CA 1.537 57.475 55.803 0.226 0.000 0.853 23 Q CB -0.217 28.607 28.738 0.143 0.000 0.907 23 Q HN 0.413 nan 8.270 nan 0.000 0.418 24 E N -0.004 120.313 120.200 0.195 0.000 2.070 24 E HA -0.194 4.166 4.350 0.018 0.000 0.197 24 E C 2.095 178.845 176.600 0.250 0.000 1.004 24 E CA 1.112 57.620 56.400 0.179 0.000 0.805 24 E CB -0.120 29.654 29.700 0.123 0.000 0.744 24 E HN 0.341 nan 8.360 nan 0.000 0.451 25 I N 0.026 120.766 120.570 0.282 0.000 2.142 25 I HA -0.277 3.904 4.170 0.018 0.000 0.240 25 I C 2.465 178.943 176.117 0.602 0.000 1.078 25 I CA 1.349 62.884 61.300 0.392 0.000 1.343 25 I CB -0.492 37.651 38.000 0.239 0.000 1.046 25 I HN 0.244 nan 8.210 nan 0.000 0.405 26 Y N 1.976 122.553 120.300 0.463 0.000 2.128 26 Y HA -0.302 4.255 4.550 0.011 0.000 0.284 26 Y C 2.444 178.493 175.900 0.250 0.000 1.154 26 Y CA 1.889 60.225 58.100 0.393 0.000 1.149 26 Y CB -0.304 38.295 38.460 0.233 0.000 0.976 26 Y HN 0.177 nan 8.280 nan 0.000 0.505 27 E N -0.096 120.203 120.200 0.165 0.000 2.110 27 E HA -0.182 4.179 4.350 0.018 0.000 0.193 27 E C 2.330 178.919 176.600 -0.018 0.000 0.988 27 E CA 0.860 57.257 56.400 -0.005 0.000 0.804 27 E CB -0.299 29.464 29.700 0.105 0.000 0.745 27 E HN 0.606 nan 8.360 nan 0.000 0.458 28 A N 0.741 123.651 122.820 0.149 0.000 1.929 28 A HA -0.141 4.190 4.320 0.018 0.000 0.216 28 A C 1.899 179.585 177.584 0.170 0.000 1.176 28 A CA 0.749 52.908 52.037 0.202 0.000 0.628 28 A CB -0.562 18.653 19.000 0.358 0.000 0.816 28 A HN 0.277 nan 8.150 nan 0.000 0.444 29 F N 0.940 120.878 119.950 -0.021 0.000 2.084 29 F HA -0.143 4.392 4.527 0.014 0.000 0.296 29 F C 2.675 178.322 175.800 -0.255 0.000 1.111 29 F CA 1.979 59.829 58.000 -0.251 0.000 1.224 29 F CB -0.231 38.644 39.000 -0.210 0.000 0.991 29 F HN 0.195 nan 8.300 nan 0.000 0.471 30 S N 0.654 116.281 115.700 -0.122 0.000 2.387 30 S HA -0.234 4.247 4.470 0.018 0.000 0.230 30 S C 1.842 176.278 174.600 -0.274 0.000 1.035 30 S CA 1.442 59.486 58.200 -0.261 0.000 1.014 30 S CB -0.704 62.208 63.200 -0.479 0.000 0.836 30 S HN 0.364 nan 8.310 nan 0.000 0.466 31 L N 0.308 121.318 121.223 -0.356 0.000 2.131 31 L HA 0.072 4.422 4.340 0.018 0.000 0.210 31 L C 1.098 177.547 176.870 -0.702 0.000 1.092 31 L CA 1.792 56.286 54.840 -0.576 0.000 0.759 31 L CB -0.464 41.115 42.059 -0.801 0.000 0.903 31 L HN 0.320 nan 8.230 nan 0.000 0.435 32 F N -1.974 117.851 119.950 -0.207 0.000 2.661 32 F HA 0.245 4.780 4.527 0.014 0.000 0.306 32 F C 0.510 176.144 175.800 -0.276 0.000 1.094 32 F CA -0.673 57.195 58.000 -0.220 0.000 1.254 32 F CB 0.095 38.955 39.000 -0.233 0.000 1.040 32 F HN -0.069 nan 8.300 nan 0.000 0.562 33 D N 1.442 121.725 120.400 -0.195 0.000 2.483 33 D HA 0.083 4.734 4.640 0.018 0.000 0.220 33 D C 1.366 177.629 176.300 -0.061 0.000 1.173 33 D CA 0.156 54.061 54.000 -0.158 0.000 0.964 33 D CB 0.432 41.160 40.800 -0.120 0.000 1.046 33 D HN 0.018 nan 8.370 nan 0.000 0.517 34 M N 1.611 121.195 119.600 -0.028 0.000 2.200 34 M HA -0.081 4.410 4.480 0.018 0.000 0.265 34 M C 1.528 177.829 176.300 0.002 0.000 1.066 34 M CA 0.580 55.873 55.300 -0.012 0.000 1.127 34 M CB -0.923 31.681 32.600 0.008 0.000 1.379 34 M HN 0.258 nan 8.290 nan 0.000 0.420 35 N N 1.619 120.331 118.700 0.021 0.000 2.364 35 N HA -0.135 4.615 4.740 0.018 0.000 0.183 35 N C -0.108 175.429 175.510 0.045 0.000 1.022 35 N CA 0.462 53.537 53.050 0.041 0.000 0.883 35 N CB -0.542 37.990 38.487 0.074 0.000 0.965 35 N HN 0.336 nan 8.380 nan 0.000 0.438 36 N N 0.566 119.287 118.700 0.035 0.000 2.707 36 N HA -0.201 4.550 4.740 0.018 0.000 0.253 36 N C -0.678 174.881 175.510 0.082 0.000 0.998 36 N CA 1.066 54.142 53.050 0.042 0.000 0.751 36 N CB -0.689 37.809 38.487 0.019 0.000 0.920 36 N HN 0.495 nan 8.380 nan 0.000 0.539 37 D N -1.913 118.571 120.400 0.139 0.000 2.431 37 D HA 0.223 4.873 4.640 0.018 0.000 0.213 37 D C 1.138 177.610 176.300 0.287 0.000 1.130 37 D CA 0.476 54.603 54.000 0.211 0.000 0.834 37 D CB -0.365 40.579 40.800 0.240 0.000 0.985 37 D HN 0.325 nan 8.370 nan 0.000 0.504 38 G N 0.030 108.962 108.800 0.220 0.000 2.198 38 G HA2 -0.243 3.728 3.960 0.018 0.000 0.260 38 G HA3 -0.243 3.728 3.960 0.018 0.000 0.260 38 G C -0.347 174.534 174.900 -0.030 0.000 1.025 38 G CA 0.347 45.508 45.100 0.102 0.000 0.769 38 G HN 0.356 nan 8.290 nan 0.000 0.507 39 F N -1.292 118.882 119.950 0.373 0.000 2.601 39 F HA 0.759 5.298 4.527 0.021 0.000 0.309 39 F C 0.207 176.066 175.800 0.098 0.000 1.089 39 F CA -1.072 57.106 58.000 0.297 0.000 0.940 39 F CB 1.879 40.980 39.000 0.169 0.000 1.273 39 F HN -0.013 nan 8.300 nan 0.000 0.450 40 L N 2.304 123.658 121.223 0.219 0.000 2.401 40 L HA 0.447 4.798 4.340 0.018 0.000 0.266 40 L C -0.934 175.991 176.870 0.091 0.000 0.991 40 L CA -1.013 53.816 54.840 -0.017 0.000 0.818 40 L CB 2.072 43.953 42.059 -0.298 0.000 1.321 40 L HN 0.628 nan 8.230 nan 0.000 0.413 41 D N 0.371 120.811 120.400 0.066 0.000 2.478 41 D HA -0.026 4.625 4.640 0.018 0.000 0.269 41 D C 0.883 177.238 176.300 0.092 0.000 1.232 41 D CA -0.202 53.865 54.000 0.111 0.000 1.059 41 D CB 0.505 41.372 40.800 0.112 0.000 1.104 41 D HN 0.493 nan 8.370 nan 0.000 0.566 42 Y N 0.006 120.306 120.300 0.000 0.000 2.070 42 Y HA -0.289 4.273 4.550 0.020 0.000 0.280 42 Y C 2.436 178.291 175.900 -0.076 0.000 1.148 42 Y CA 2.144 60.209 58.100 -0.057 0.000 1.125 42 Y CB -0.456 37.925 38.460 -0.131 0.000 0.975 42 Y HN 0.429 nan 8.280 nan 0.000 0.492 43 H N 0.283 119.292 119.070 -0.101 0.000 2.387 43 H HA -0.116 4.450 4.556 0.017 0.000 0.299 43 H C 2.108 177.258 175.328 -0.297 0.000 1.090 43 H CA 1.889 57.797 56.048 -0.233 0.000 1.332 43 H CB -0.195 29.541 29.762 -0.042 0.000 1.386 43 H HN 0.577 nan 8.280 nan 0.000 0.516 44 E N -0.007 120.136 120.200 -0.095 0.000 2.077 44 E HA -0.145 4.215 4.350 0.018 0.000 0.193 44 E C 2.196 178.620 176.600 -0.293 0.000 0.989 44 E CA 0.738 57.014 56.400 -0.208 0.000 0.800 44 E CB -0.046 29.581 29.700 -0.121 0.000 0.746 44 E HN 0.108 nan 8.360 nan 0.000 0.452 45 L N 1.589 122.680 121.223 -0.220 0.000 2.005 45 L HA -0.175 4.175 4.340 0.018 0.000 0.207 45 L C 2.163 178.940 176.870 -0.154 0.000 1.072 45 L CA 1.910 56.663 54.840 -0.145 0.000 0.744 45 L CB -0.458 41.572 42.059 -0.047 0.000 0.895 45 L HN -0.088 nan 8.230 nan 0.000 0.433 46 K N -0.862 119.357 120.400 -0.301 0.000 2.071 46 K HA -0.249 4.082 4.320 0.018 0.000 0.217 46 K C 1.861 178.334 176.600 -0.211 0.000 1.054 46 K CA 2.873 58.993 56.287 -0.277 0.000 0.937 46 K CB -0.318 31.938 32.500 -0.407 0.000 0.719 46 K HN 0.458 nan 8.250 nan 0.000 0.454 47 V N -2.463 117.232 119.914 -0.364 0.000 2.719 47 V HA 0.038 4.169 4.120 0.018 0.000 0.252 47 V C 2.171 178.006 176.094 -0.432 0.000 1.065 47 V CA 1.358 63.347 62.300 -0.518 0.000 1.086 47 V CB -0.751 30.506 31.823 -0.942 0.000 0.700 47 V HN 0.346 nan 8.190 nan 0.000 0.467 48 A N 0.740 123.375 122.820 -0.308 0.000 1.877 48 A HA -0.120 4.210 4.320 0.018 0.000 0.216 48 A C 2.282 180.051 177.584 0.309 0.000 1.186 48 A CA 2.410 54.521 52.037 0.123 0.000 0.620 48 A CB -0.577 18.433 19.000 0.018 0.000 0.822 48 A HN 0.528 nan 8.150 nan 0.000 0.443 49 M N -0.915 118.852 119.600 0.278 0.000 2.117 49 M HA -0.165 4.326 4.480 0.018 0.000 0.262 49 M C 2.274 178.694 176.300 0.200 0.000 1.065 49 M CA 2.051 57.536 55.300 0.309 0.000 1.114 49 M CB -0.315 32.424 32.600 0.232 0.000 1.361 49 M HN 0.453 nan 8.290 nan 0.000 0.408 50 K N 0.653 121.103 120.400 0.084 0.000 2.147 50 K HA -0.114 4.217 4.320 0.018 0.000 0.205 50 K C 1.865 178.485 176.600 0.033 0.000 1.049 50 K CA 1.337 57.639 56.287 0.026 0.000 0.936 50 K CB -0.074 32.413 32.500 -0.022 0.000 0.722 50 K HN 0.293 nan 8.250 nan 0.000 0.446 51 A N 0.742 123.626 122.820 0.108 0.000 2.070 51 A HA -0.069 4.261 4.320 0.018 0.000 0.220 51 A C 1.701 179.330 177.584 0.075 0.000 1.159 51 A CA 1.041 53.167 52.037 0.148 0.000 0.656 51 A CB -0.303 18.876 19.000 0.299 0.000 0.800 51 A HN 0.332 nan 8.150 nan 0.000 0.453 52 L N -1.532 119.717 121.223 0.043 0.000 2.628 52 L HA 0.280 4.631 4.340 0.018 0.000 0.229 52 L C 1.446 177.972 176.870 -0.574 0.000 1.137 52 L CA 0.409 55.180 54.840 -0.116 0.000 0.909 52 L CB -0.095 42.028 42.059 0.107 0.000 1.137 52 L HN 0.517 nan 8.230 nan 0.000 0.470 53 G N 0.211 108.769 108.800 -0.404 0.000 2.136 53 G HA2 -0.288 3.683 3.960 0.018 0.000 0.242 53 G HA3 -0.288 3.683 3.960 0.018 0.000 0.242 53 G C -0.179 174.398 174.900 -0.539 0.000 0.989 53 G CA -0.345 44.483 45.100 -0.454 0.000 0.682 53 G HN 0.184 nan 8.290 nan 0.000 0.522 54 F N 1.085 121.044 119.950 0.015 0.000 2.426 54 F HA 0.543 5.074 4.527 0.007 0.000 0.348 54 F C 0.331 176.133 175.800 0.003 0.000 1.124 54 F CA -1.509 56.492 58.000 0.003 0.000 1.008 54 F CB 1.519 40.512 39.000 -0.011 0.000 1.139 54 F HN -0.051 nan 8.300 nan 0.000 0.452 55 E N 5.415 125.716 120.200 0.169 0.000 2.073 55 E HA 0.387 4.748 4.350 0.018 0.000 0.269 55 E C -0.660 175.996 176.600 0.094 0.000 0.917 55 E CA -0.264 56.194 56.400 0.097 0.000 0.757 55 E CB 1.953 31.691 29.700 0.063 0.000 1.111 55 E HN 0.559 nan 8.360 nan 0.000 0.410 56 L N 3.840 125.110 121.223 0.078 0.000 2.331 56 L HA 0.481 4.832 4.340 0.018 0.000 0.275 56 L C -2.001 174.907 176.870 0.063 0.000 1.022 56 L CA -2.091 52.787 54.840 0.063 0.000 0.812 56 L CB 1.151 43.242 42.059 0.053 0.000 1.257 56 L HN 0.180 nan 8.230 nan 0.000 0.435 57 P HA 0.120 nan 4.420 nan 0.000 0.274 57 P C 0.238 177.597 177.300 0.099 0.000 1.246 57 P CA -0.547 62.594 63.100 0.070 0.000 0.795 57 P CB 0.997 32.727 31.700 0.051 0.000 1.006 58 K N 1.127 121.596 120.400 0.116 0.000 2.044 58 K HA -0.222 4.108 4.320 0.018 0.000 0.210 58 K C 2.115 178.777 176.600 0.103 0.000 1.049 58 K CA 1.830 58.211 56.287 0.155 0.000 0.927 58 K CB -0.130 32.416 32.500 0.076 0.000 0.713 58 K HN 0.434 nan 8.250 nan 0.000 0.443 59 R N 0.498 121.031 120.500 0.055 0.000 2.103 59 R HA -0.177 4.174 4.340 0.018 0.000 0.242 59 R C 1.767 178.094 176.300 0.045 0.000 1.142 59 R CA 1.944 58.063 56.100 0.032 0.000 0.960 59 R CB -0.589 29.723 30.300 0.020 0.000 0.858 59 R HN 0.317 nan 8.270 nan 0.000 0.439 60 E N 0.780 121.013 120.200 0.056 0.000 2.107 60 E HA -0.066 4.294 4.350 0.018 0.000 0.191 60 E C 2.185 178.832 176.600 0.077 0.000 0.982 60 E CA 1.117 57.549 56.400 0.053 0.000 0.809 60 E CB -0.101 29.624 29.700 0.041 0.000 0.756 60 E HN 0.421 nan 8.360 nan 0.000 0.459 61 I N 1.157 121.797 120.570 0.116 0.000 2.163 61 I HA -0.282 3.898 4.170 0.018 0.000 0.240 61 I C 2.424 178.645 176.117 0.174 0.000 1.081 61 I CA 1.001 62.396 61.300 0.158 0.000 1.353 61 I CB -0.263 37.869 38.000 0.220 0.000 1.054 61 I HN 0.094 nan 8.210 nan 0.000 0.407 62 L N 0.401 121.715 121.223 0.153 0.000 2.012 62 L HA -0.276 4.074 4.340 0.018 0.000 0.210 62 L C 2.204 179.097 176.870 0.038 0.000 1.073 62 L CA 1.444 56.322 54.840 0.063 0.000 0.748 62 L CB -0.791 41.257 42.059 -0.019 0.000 0.891 62 L HN 0.288 nan 8.230 nan 0.000 0.431 63 D N -0.095 120.328 120.400 0.038 0.000 2.178 63 D HA -0.148 4.502 4.640 0.018 0.000 0.201 63 D C 2.368 178.704 176.300 0.060 0.000 0.980 63 D CA 1.015 55.032 54.000 0.027 0.000 0.842 63 D CB -0.061 40.751 40.800 0.020 0.000 0.948 63 D HN 0.293 nan 8.370 nan 0.000 0.472 64 L N 0.219 121.503 121.223 0.103 0.000 2.072 64 L HA -0.083 4.268 4.340 0.018 0.000 0.205 64 L C 2.405 179.417 176.870 0.237 0.000 1.079 64 L CA 0.585 55.534 54.840 0.181 0.000 0.752 64 L CB -0.124 42.026 42.059 0.152 0.000 0.906 64 L HN 0.017 nan 8.230 nan 0.000 0.436 65 I N -0.281 120.387 120.570 0.163 0.000 2.163 65 I HA -0.299 3.881 4.170 0.018 0.000 0.240 65 I C 2.036 178.212 176.117 0.098 0.000 1.081 65 I CA 1.243 62.634 61.300 0.152 0.000 1.353 65 I CB -0.414 37.652 38.000 0.110 0.000 1.054 65 I HN 0.234 nan 8.210 nan 0.000 0.407 66 D N 0.548 120.958 120.400 0.016 0.000 2.182 66 D HA -0.229 4.421 4.640 0.018 0.000 0.201 66 D C 2.000 178.291 176.300 -0.015 0.000 0.986 66 D CA 1.127 55.106 54.000 -0.035 0.000 0.847 66 D CB -0.211 40.551 40.800 -0.062 0.000 0.942 66 D HN 0.419 nan 8.370 nan 0.000 0.467 67 E N -0.719 119.478 120.200 -0.005 0.000 2.047 67 E HA -0.167 4.193 4.350 0.018 0.000 0.191 67 E C 1.010 177.487 176.600 -0.205 0.000 0.987 67 E CA 0.801 57.118 56.400 -0.138 0.000 0.799 67 E CB 0.015 29.577 29.700 -0.229 0.000 0.752 67 E HN 0.365 nan 8.360 nan 0.000 0.449 68 Y N 0.048 120.370 120.300 0.036 0.000 2.468 68 Y HA 0.109 4.672 4.550 0.020 0.000 0.268 68 Y C 0.272 176.220 175.900 0.079 0.000 1.177 68 Y CA -0.216 57.917 58.100 0.056 0.000 1.265 68 Y CB 0.600 39.102 38.460 0.070 0.000 1.103 68 Y HN -0.078 nan 8.280 nan 0.000 0.522 69 D N -0.011 120.487 120.400 0.164 0.000 2.545 69 D HA 0.017 4.668 4.640 0.018 0.000 0.227 69 D C 0.934 177.307 176.300 0.122 0.000 1.150 69 D CA 0.355 54.444 54.000 0.148 0.000 1.046 69 D CB 0.310 41.159 40.800 0.082 0.000 1.098 69 D HN 0.053 nan 8.370 nan 0.000 0.502 70 S N 1.848 117.639 115.700 0.152 0.000 2.465 70 S HA -0.152 4.328 4.470 0.018 0.000 0.241 70 S C 0.926 175.585 174.600 0.099 0.000 1.000 70 S CA 0.951 59.223 58.200 0.120 0.000 0.964 70 S CB 0.099 63.385 63.200 0.143 0.000 0.763 70 S HN 0.600 nan 8.310 nan 0.000 0.512 71 E N -1.076 119.186 120.200 0.104 0.000 2.789 71 E HA 0.294 4.654 4.350 0.018 0.000 0.217 71 E C 0.878 177.518 176.600 0.067 0.000 0.970 71 E CA 0.169 56.613 56.400 0.073 0.000 1.201 71 E CB 0.828 30.563 29.700 0.059 0.000 1.069 71 E HN 0.337 nan 8.360 nan 0.000 0.499 72 G N 2.411 111.266 108.800 0.093 0.000 2.180 72 G HA2 -0.374 3.597 3.960 0.018 0.000 0.263 72 G HA3 -0.374 3.597 3.960 0.018 0.000 0.263 72 G C 1.034 176.043 174.900 0.181 0.000 0.989 72 G CA 0.617 45.795 45.100 0.130 0.000 0.692 72 G HN 0.228 nan 8.290 nan 0.000 0.526 73 R N -0.509 120.073 120.500 0.137 0.000 2.297 73 R HA 0.111 4.462 4.340 0.018 0.000 0.197 73 R C 1.077 177.501 176.300 0.207 0.000 0.943 73 R CA 0.453 56.606 56.100 0.088 0.000 1.038 73 R CB -0.221 30.059 30.300 -0.033 0.000 0.957 73 R HN 0.794 nan 8.270 nan 0.000 0.484 74 H N -0.753 118.344 119.070 0.045 0.000 2.899 74 H HA -0.169 4.398 4.556 0.018 0.000 0.282 74 H C -0.374 175.016 175.328 0.103 0.000 1.198 74 H CA 0.492 56.580 56.048 0.066 0.000 1.140 74 H CB -1.507 28.278 29.762 0.039 0.000 1.317 74 H HN 0.138 nan 8.280 nan 0.000 0.375 75 L N 0.206 121.564 121.223 0.226 0.000 2.304 75 L HA 0.606 4.956 4.340 0.018 0.000 0.268 75 L C 0.316 177.387 176.870 0.335 0.000 1.010 75 L CA -0.860 54.139 54.840 0.265 0.000 0.813 75 L CB 1.854 44.071 42.059 0.264 0.000 1.315 75 L HN 0.035 nan 8.230 nan 0.000 0.445 76 M N 1.764 121.583 119.600 0.366 0.000 2.190 76 M HA 0.334 4.824 4.480 0.018 0.000 0.312 76 M C -0.579 175.926 176.300 0.342 0.000 0.990 76 M CA -0.566 54.939 55.300 0.341 0.000 0.927 76 M CB 1.592 34.357 32.600 0.275 0.000 1.571 76 M HN 0.418 nan 8.290 nan 0.000 0.427 77 K N 2.546 123.049 120.400 0.172 0.000 2.355 77 K HA -0.047 4.284 4.320 0.018 0.000 0.270 77 K C 0.328 176.852 176.600 -0.126 0.000 1.003 77 K CA 0.050 56.200 56.287 -0.228 0.000 0.957 77 K CB 0.623 33.034 32.500 -0.147 0.000 0.939 77 K HN 0.755 nan 8.250 nan 0.000 0.482 78 Y N 3.728 123.711 120.300 -0.529 0.000 2.165 78 Y HA -0.285 4.274 4.550 0.014 0.000 0.286 78 Y C 1.369 177.092 175.900 -0.296 0.000 1.155 78 Y CA 2.137 59.718 58.100 -0.864 0.000 1.164 78 Y CB 0.049 37.862 38.460 -1.078 0.000 0.978 78 Y HN 0.778 nan 8.280 nan 0.000 0.513 79 D N -0.025 120.153 120.400 -0.370 0.000 2.178 79 D HA -0.161 4.490 4.640 0.018 0.000 0.201 79 D C 1.505 177.679 176.300 -0.209 0.000 0.980 79 D CA 1.533 55.344 54.000 -0.315 0.000 0.842 79 D CB -0.132 40.575 40.800 -0.155 0.000 0.948 79 D HN 0.508 nan 8.370 nan 0.000 0.472 80 D N -0.142 120.151 120.400 -0.178 0.000 2.149 80 D HA -0.085 4.565 4.640 0.018 0.000 0.206 80 D C 1.839 177.955 176.300 -0.307 0.000 0.967 80 D CA 0.114 53.937 54.000 -0.294 0.000 0.848 80 D CB -0.619 39.981 40.800 -0.334 0.000 0.998 80 D HN 0.153 nan 8.370 nan 0.000 0.474 81 F N 1.016 120.802 119.950 -0.272 0.000 2.115 81 F HA -0.342 4.197 4.527 0.020 0.000 0.300 81 F C 2.308 177.993 175.800 -0.192 0.000 1.092 81 F CA 1.469 59.378 58.000 -0.152 0.000 1.245 81 F CB -0.433 38.620 39.000 0.088 0.000 0.995 81 F HN -0.035 nan 8.300 nan 0.000 0.481 82 Y N 0.455 120.546 120.300 -0.349 0.000 2.145 82 Y HA -0.237 4.329 4.550 0.026 0.000 0.286 82 Y C 2.266 177.973 175.900 -0.323 0.000 1.145 82 Y CA 2.141 60.001 58.100 -0.400 0.000 1.148 82 Y CB -0.472 37.670 38.460 -0.530 0.000 0.981 82 Y HN 0.139 nan 8.280 nan 0.000 0.507 83 I N -1.242 119.244 120.570 -0.141 0.000 2.163 83 I HA -0.308 3.873 4.170 0.018 0.000 0.240 83 I C 2.173 178.136 176.117 -0.256 0.000 1.081 83 I CA 1.310 62.519 61.300 -0.152 0.000 1.353 83 I CB -0.449 37.506 38.000 -0.075 0.000 1.054 83 I HN 0.086 nan 8.210 nan 0.000 0.407 84 V N 0.481 120.196 119.914 -0.333 0.000 2.261 84 V HA -0.304 3.827 4.120 0.018 0.000 0.246 84 V C 2.460 178.314 176.094 -0.399 0.000 1.047 84 V CA 1.606 63.713 62.300 -0.322 0.000 1.015 84 V CB -0.557 31.063 31.823 -0.338 0.000 0.642 84 V HN 0.374 nan 8.190 nan 0.000 0.446 85 M N 0.600 119.874 119.600 -0.544 0.000 2.296 85 M HA 0.006 4.496 4.480 0.018 0.000 0.265 85 M C 2.306 178.364 176.300 -0.403 0.000 1.064 85 M CA 1.690 56.660 55.300 -0.551 0.000 1.109 85 M CB -1.929 30.233 32.600 -0.729 0.000 1.396 85 M HN 0.441 nan 8.290 nan 0.000 0.430 86 G N 0.385 108.921 108.800 -0.440 0.000 2.446 86 G HA2 -0.219 3.752 3.960 0.018 0.000 0.217 86 G HA3 -0.219 3.752 3.960 0.018 0.000 0.217 86 G C 1.551 176.311 174.900 -0.234 0.000 1.168 86 G CA 0.770 45.645 45.100 -0.375 0.000 0.771 86 G HN 0.501 nan 8.290 nan 0.000 0.551 87 E N 0.238 120.303 120.200 -0.224 0.000 2.106 87 E HA -0.066 4.294 4.350 0.018 0.000 0.192 87 E C 2.553 179.050 176.600 -0.172 0.000 0.984 87 E CA 0.886 57.189 56.400 -0.163 0.000 0.806 87 E CB -0.032 29.584 29.700 -0.139 0.000 0.750 87 E HN 0.381 nan 8.360 nan 0.000 0.458 88 K N 0.422 120.654 120.400 -0.281 0.000 2.097 88 K HA -0.069 4.262 4.320 0.018 0.000 0.205 88 K C 2.140 178.679 176.600 -0.101 0.000 1.050 88 K CA 0.810 56.876 56.287 -0.368 0.000 0.938 88 K CB -0.050 31.870 32.500 -0.968 0.000 0.718 88 K HN 0.113 nan 8.250 nan 0.000 0.442 89 I N 1.365 121.934 120.570 -0.002 0.000 2.208 89 I HA -0.295 3.885 4.170 0.018 0.000 0.245 89 I C 2.120 178.272 176.117 0.060 0.000 1.097 89 I CA 1.243 62.633 61.300 0.150 0.000 1.363 89 I CB -0.186 37.856 38.000 0.070 0.000 1.051 89 I HN 0.139 nan 8.210 nan 0.000 0.413 90 L N 0.267 121.484 121.223 -0.010 0.000 2.191 90 L HA -0.190 4.160 4.340 0.018 0.000 0.212 90 L C 1.897 178.768 176.870 0.001 0.000 1.103 90 L CA 1.306 56.138 54.840 -0.012 0.000 0.769 90 L CB -0.423 41.614 42.059 -0.036 0.000 0.908 90 L HN 0.212 nan 8.230 nan 0.000 0.438 91 K N -0.171 120.231 120.400 0.003 0.000 2.417 91 K HA 0.104 4.434 4.320 0.018 0.000 0.196 91 K C 0.303 176.933 176.600 0.050 0.000 1.023 91 K CA -0.204 56.090 56.287 0.012 0.000 1.122 91 K CB 0.208 32.700 32.500 -0.014 0.000 0.850 91 K HN 0.233 nan 8.250 nan 0.000 0.521 92 R N 1.845 122.393 120.500 0.080 0.000 2.623 92 R HA -0.031 4.319 4.340 0.018 0.000 0.271 92 R C -0.031 176.300 176.300 0.051 0.000 1.043 92 R CA -0.037 56.119 56.100 0.093 0.000 1.083 92 R CB 0.278 30.633 30.300 0.091 0.000 0.974 92 R HN 0.022 nan 8.270 nan 0.000 0.436 93 D N 3.978 124.406 120.400 0.047 0.000 2.338 93 D HA 0.068 4.718 4.640 0.018 0.000 0.255 93 D C -1.638 174.676 176.300 0.023 0.000 1.237 93 D CA -2.281 51.737 54.000 0.029 0.000 0.883 93 D CB 1.334 42.151 40.800 0.029 0.000 1.087 93 D HN 0.203 nan 8.370 nan 0.000 0.485 94 P HA -0.106 nan 4.420 nan 0.000 0.218 94 P C 1.470 178.772 177.300 0.004 0.000 1.149 94 P CA 0.282 63.385 63.100 0.005 0.000 0.817 94 P CB 0.380 32.076 31.700 -0.007 0.000 0.785 95 L N -0.053 121.173 121.223 0.005 0.000 2.131 95 L HA -0.076 4.275 4.340 0.018 0.000 0.206 95 L C 1.999 178.883 176.870 0.024 0.000 1.087 95 L CA 1.819 56.662 54.840 0.005 0.000 0.767 95 L CB -1.288 40.770 42.059 -0.001 0.000 0.917 95 L HN -0.124 nan 8.230 nan 0.000 0.441 96 D N -1.100 119.316 120.400 0.027 0.000 2.178 96 D HA -0.188 4.462 4.640 0.018 0.000 0.202 96 D C 1.995 178.325 176.300 0.050 0.000 0.974 96 D CA 0.990 55.013 54.000 0.037 0.000 0.841 96 D CB 0.188 41.006 40.800 0.031 0.000 0.953 96 D HN 0.340 nan 8.370 nan 0.000 0.478 97 E N -0.148 120.078 120.200 0.044 0.000 2.028 97 E HA -0.143 4.217 4.350 0.018 0.000 0.191 97 E C 2.387 179.047 176.600 0.100 0.000 0.988 97 E CA 0.760 57.193 56.400 0.055 0.000 0.799 97 E CB -0.096 29.626 29.700 0.037 0.000 0.755 97 E HN 0.449 nan 8.360 nan 0.000 0.447 98 I N 1.195 121.818 120.570 0.089 0.000 2.208 98 I HA -0.308 3.873 4.170 0.018 0.000 0.245 98 I C 2.371 178.654 176.117 0.277 0.000 1.097 98 I CA 1.347 62.734 61.300 0.144 0.000 1.363 98 I CB -0.165 37.849 38.000 0.024 0.000 1.051 98 I HN 0.012 nan 8.210 nan 0.000 0.413 99 K N 0.393 120.901 120.400 0.180 0.000 2.057 99 K HA -0.117 4.214 4.320 0.018 0.000 0.206 99 K C 2.267 178.995 176.600 0.214 0.000 1.050 99 K CA 1.158 57.559 56.287 0.190 0.000 0.935 99 K CB -0.122 32.439 32.500 0.102 0.000 0.715 99 K HN 0.248 nan 8.250 nan 0.000 0.439 100 R N 0.461 121.057 120.500 0.159 0.000 2.081 100 R HA -0.080 4.271 4.340 0.018 0.000 0.235 100 R C 2.395 178.796 176.300 0.169 0.000 1.131 100 R CA 1.298 57.479 56.100 0.135 0.000 0.960 100 R CB -0.401 29.951 30.300 0.087 0.000 0.856 100 R HN 0.175 nan 8.270 nan 0.000 0.436 101 A N 0.801 123.760 122.820 0.231 0.000 1.940 101 A HA -0.210 4.121 4.320 0.018 0.000 0.219 101 A C 1.954 179.695 177.584 0.262 0.000 1.176 101 A CA 1.200 53.427 52.037 0.316 0.000 0.631 101 A CB -0.622 18.633 19.000 0.426 0.000 0.814 101 A HN 0.371 nan 8.150 nan 0.000 0.446 102 F N 0.851 120.798 119.950 -0.004 0.000 2.075 102 F HA -0.213 4.320 4.527 0.011 0.000 0.297 102 F C 2.489 178.205 175.800 -0.140 0.000 1.113 102 F CA 2.182 59.948 58.000 -0.389 0.000 1.218 102 F CB -0.266 38.556 39.000 -0.296 0.000 0.984 102 F HN 0.226 nan 8.300 nan 0.000 0.472 103 Q N 0.656 120.454 119.800 -0.003 0.000 2.197 103 Q HA -0.196 4.154 4.340 0.018 0.000 0.207 103 Q C 2.440 178.382 176.000 -0.096 0.000 0.984 103 Q CA 1.780 57.556 55.803 -0.046 0.000 0.869 103 Q CB -1.039 27.756 28.738 0.095 0.000 0.906 103 Q HN 0.501 nan 8.270 nan 0.000 0.426 104 L N -0.968 120.239 121.223 -0.027 0.000 2.156 104 L HA -0.086 4.264 4.340 0.018 0.000 0.208 104 L C 2.132 178.935 176.870 -0.112 0.000 1.095 104 L CA 0.603 55.422 54.840 -0.036 0.000 0.770 104 L CB -0.333 41.735 42.059 0.015 0.000 0.914 104 L HN 0.053 nan 8.230 nan 0.000 0.439 105 F N 0.238 119.994 119.950 -0.323 0.000 2.113 105 F HA -0.186 4.344 4.527 0.005 0.000 0.297 105 F C 1.558 177.110 175.800 -0.412 0.000 1.103 105 F CA 1.092 58.880 58.000 -0.353 0.000 1.248 105 F CB -0.341 38.382 39.000 -0.462 0.000 0.999 105 F HN 0.037 nan 8.300 nan 0.000 0.475 106 D N 0.572 120.737 120.400 -0.392 0.000 2.801 106 D HA -0.022 4.629 4.640 0.018 0.000 0.232 106 D C 0.950 176.991 176.300 -0.431 0.000 1.128 106 D CA 0.034 53.773 54.000 -0.435 0.000 1.003 106 D CB -0.624 39.787 40.800 -0.648 0.000 1.110 106 D HN 0.282 nan 8.370 nan 0.000 0.477 107 D N 0.350 120.511 120.400 -0.397 0.000 2.363 107 D HA -0.152 4.499 4.640 0.018 0.000 0.226 107 D C 0.545 176.395 176.300 -0.750 0.000 1.020 107 D CA 0.292 53.987 54.000 -0.507 0.000 0.892 107 D CB 0.072 40.711 40.800 -0.269 0.000 0.900 107 D HN 0.431 nan 8.370 nan 0.000 0.531 108 D N -0.785 119.274 120.400 -0.569 0.000 2.369 108 D HA -0.108 4.543 4.640 0.018 0.000 0.211 108 D C 0.126 176.271 176.300 -0.259 0.000 1.077 108 D CA -0.188 53.588 54.000 -0.374 0.000 0.842 108 D CB -0.759 39.944 40.800 -0.162 0.000 0.947 108 D HN 0.227 nan 8.370 nan 0.000 0.509 109 H N 0.129 119.162 119.070 -0.061 0.000 2.880 109 H HA -0.136 4.430 4.556 0.017 0.000 0.304 109 H C 0.985 176.303 175.328 -0.015 0.000 1.259 109 H CA 1.072 57.095 56.048 -0.041 0.000 1.153 109 H CB -2.731 27.017 29.762 -0.024 0.000 1.395 109 H HN 0.464 nan 8.280 nan 0.000 0.420 110 T N -3.693 110.880 114.554 0.031 0.000 3.081 110 T HA 0.302 4.663 4.350 0.018 0.000 0.255 110 T C 1.938 176.681 174.700 0.073 0.000 1.113 110 T CA 1.171 63.297 62.100 0.042 0.000 1.082 110 T CB 0.392 69.267 68.868 0.012 0.000 0.939 110 T HN 1.057 nan 8.240 nan 0.000 0.506 111 G N 0.959 109.819 108.800 0.101 0.000 2.157 111 G HA2 -0.208 3.762 3.960 0.018 0.000 0.248 111 G HA3 -0.208 3.762 3.960 0.018 0.000 0.248 111 G C -0.144 174.921 174.900 0.275 0.000 0.979 111 G CA 0.205 45.426 45.100 0.202 0.000 0.650 111 G HN 0.730 nan 8.290 nan 0.000 0.529 112 K N -0.489 120.003 120.400 0.153 0.000 2.498 112 K HA 0.622 4.953 4.320 0.018 0.000 0.254 112 K C -0.290 176.315 176.600 0.008 0.000 0.933 112 K CA -1.020 55.363 56.287 0.160 0.000 0.806 112 K CB 2.186 34.749 32.500 0.106 0.000 1.301 112 K HN 0.107 nan 8.250 nan 0.000 0.432 113 I N 3.028 123.604 120.570 0.010 0.000 2.363 113 I HA 0.024 4.205 4.170 0.018 0.000 0.292 113 I C 0.699 176.828 176.117 0.019 0.000 1.075 113 I CA 0.076 61.343 61.300 -0.055 0.000 1.333 113 I CB 0.623 38.582 38.000 -0.068 0.000 1.415 113 I HN 0.682 nan 8.210 nan 0.000 0.502 114 S N 5.866 121.568 115.700 0.002 0.000 2.694 114 S HA 0.364 4.845 4.470 0.018 0.000 0.278 114 S C 1.101 175.719 174.600 0.031 0.000 1.152 114 S CA -0.694 57.518 58.200 0.019 0.000 1.010 114 S CB 1.507 64.708 63.200 0.002 0.000 1.104 114 S HN 0.652 nan 8.310 nan 0.000 0.547 115 I N 0.813 121.401 120.570 0.030 0.000 2.315 115 I HA -0.111 4.069 4.170 0.018 0.000 0.248 115 I C 2.631 178.757 176.117 0.015 0.000 1.117 115 I CA 1.311 62.630 61.300 0.032 0.000 1.404 115 I CB -0.271 37.746 38.000 0.030 0.000 1.071 115 I HN 0.861 nan 8.210 nan 0.000 0.419 116 K N 0.890 121.290 120.400 -0.000 0.000 2.044 116 K HA -0.268 4.063 4.320 0.018 0.000 0.210 116 K C 1.711 178.292 176.600 -0.031 0.000 1.049 116 K CA 2.471 58.747 56.287 -0.017 0.000 0.927 116 K CB -0.268 32.217 32.500 -0.024 0.000 0.713 116 K HN 0.484 nan 8.250 nan 0.000 0.443 117 N N 0.394 119.074 118.700 -0.034 0.000 2.106 117 N HA -0.162 4.589 4.740 0.018 0.000 0.188 117 N C 1.756 177.242 175.510 -0.040 0.000 1.029 117 N CA 0.952 53.967 53.050 -0.058 0.000 0.848 117 N CB -0.112 38.339 38.487 -0.059 0.000 1.007 117 N HN 0.055 nan 8.380 nan 0.000 0.423 118 L N 1.574 122.817 121.223 0.033 0.000 2.083 118 L HA -0.049 4.301 4.340 0.018 0.000 0.209 118 L C 2.185 179.065 176.870 0.015 0.000 1.083 118 L CA 1.512 56.400 54.840 0.081 0.000 0.752 118 L CB -0.366 41.777 42.059 0.139 0.000 0.899 118 L HN 0.041 nan 8.230 nan 0.000 0.433 119 R N -1.046 119.456 120.500 0.003 0.000 2.115 119 R HA -0.130 4.221 4.340 0.018 0.000 0.230 119 R C 2.514 178.791 176.300 -0.038 0.000 1.111 119 R CA 0.871 56.965 56.100 -0.009 0.000 0.976 119 R CB -0.234 30.063 30.300 -0.005 0.000 0.870 119 R HN 0.241 nan 8.270 nan 0.000 0.445 120 R N 0.432 120.896 120.500 -0.060 0.000 2.092 120 R HA -0.063 4.288 4.340 0.018 0.000 0.231 120 R C 1.834 178.061 176.300 -0.120 0.000 1.119 120 R CA 1.440 57.490 56.100 -0.084 0.000 0.970 120 R CB -0.317 29.927 30.300 -0.093 0.000 0.864 120 R HN 0.173 nan 8.270 nan 0.000 0.440 121 V N 1.437 121.246 119.914 -0.175 0.000 2.358 121 V HA -0.190 3.941 4.120 0.018 0.000 0.246 121 V C 2.675 178.674 176.094 -0.157 0.000 1.047 121 V CA 1.749 63.895 62.300 -0.257 0.000 1.035 121 V CB -0.951 30.555 31.823 -0.527 0.000 0.658 121 V HN 0.430 nan 8.190 nan 0.000 0.452 122 A N -0.392 122.372 122.820 -0.093 0.000 1.883 122 A HA -0.278 4.053 4.320 0.018 0.000 0.217 122 A C 2.375 179.933 177.584 -0.043 0.000 1.186 122 A CA 2.171 54.182 52.037 -0.043 0.000 0.624 122 A CB -0.542 18.453 19.000 -0.010 0.000 0.822 122 A HN 0.396 nan 8.150 nan 0.000 0.444 123 K N -0.318 120.054 120.400 -0.047 0.000 2.097 123 K HA -0.145 4.185 4.320 0.018 0.000 0.206 123 K C 1.911 178.483 176.600 -0.047 0.000 1.049 123 K CA 1.617 57.880 56.287 -0.040 0.000 0.933 123 K CB -0.197 32.280 32.500 -0.038 0.000 0.717 123 K HN 0.685 nan 8.250 nan 0.000 0.442 124 E N 0.306 120.465 120.200 -0.068 0.000 2.072 124 E HA -0.124 4.237 4.350 0.018 0.000 0.191 124 E C 1.764 178.330 176.600 -0.057 0.000 0.985 124 E CA 0.850 57.209 56.400 -0.070 0.000 0.801 124 E CB 0.017 29.658 29.700 -0.098 0.000 0.750 124 E HN 0.238 nan 8.360 nan 0.000 0.452 125 L N -0.214 120.974 121.223 -0.059 0.000 2.610 125 L HA 0.113 4.463 4.340 0.018 0.000 0.232 125 L C 1.301 178.158 176.870 -0.022 0.000 1.149 125 L CA 0.295 55.112 54.840 -0.038 0.000 0.872 125 L CB -0.187 41.850 42.059 -0.036 0.000 0.992 125 L HN 0.279 nan 8.230 nan 0.000 0.447 126 G N 0.013 108.800 108.800 -0.023 0.000 2.168 126 G HA2 -0.250 3.721 3.960 0.018 0.000 0.257 126 G HA3 -0.250 3.721 3.960 0.018 0.000 0.257 126 G C 0.145 175.041 174.900 -0.007 0.000 0.997 126 G CA -0.075 45.016 45.100 -0.014 0.000 0.708 126 G HN 0.353 nan 8.290 nan 0.000 0.520 127 E N 0.604 120.800 120.200 -0.007 0.000 2.259 127 E HA 0.347 4.708 4.350 0.018 0.000 0.281 127 E C 0.308 176.910 176.600 0.003 0.000 1.037 127 E CA 0.230 56.631 56.400 0.002 0.000 0.854 127 E CB 1.365 31.070 29.700 0.008 0.000 1.051 127 E HN 0.199 nan 8.360 nan 0.000 0.409 128 T N 5.191 119.749 114.554 0.007 0.000 2.832 128 T HA 0.499 4.860 4.350 0.018 0.000 0.313 128 T C -0.499 174.208 174.700 0.012 0.000 1.035 128 T CA -0.521 61.583 62.100 0.007 0.000 0.950 128 T CB -0.400 68.471 68.868 0.005 0.000 0.984 128 T HN 0.257 nan 8.240 nan 0.000 0.486 129 L N 4.043 125.275 121.223 0.014 0.000 2.431 129 L HA 0.433 4.784 4.340 0.018 0.000 0.266 129 L C 0.774 177.655 176.870 0.018 0.000 0.978 129 L CA -1.206 53.646 54.840 0.020 0.000 0.822 129 L CB 2.355 44.431 42.059 0.028 0.000 1.310 129 L HN 0.482 nan 8.230 nan 0.000 0.409 130 T N 0.323 114.888 114.554 0.019 0.000 2.856 130 T HA -0.103 4.258 4.350 0.018 0.000 0.329 130 T C 0.778 175.490 174.700 0.020 0.000 1.094 130 T CA 0.279 62.389 62.100 0.018 0.000 1.112 130 T CB 0.717 69.596 68.868 0.018 0.000 1.009 130 T HN 0.653 nan 8.240 nan 0.000 0.550 131 D N 0.506 120.917 120.400 0.017 0.000 2.117 131 D HA -0.073 4.577 4.640 0.018 0.000 0.198 131 D C 2.039 178.354 176.300 0.024 0.000 0.982 131 D CA 0.945 54.957 54.000 0.019 0.000 0.828 131 D CB 0.004 40.813 40.800 0.014 0.000 0.967 131 D HN 0.636 nan 8.370 nan 0.000 0.464 132 E N 0.560 120.773 120.200 0.022 0.000 2.160 132 E HA -0.197 4.163 4.350 0.018 0.000 0.195 132 E C 1.731 178.350 176.600 0.031 0.000 0.991 132 E CA 1.367 57.781 56.400 0.023 0.000 0.810 132 E CB -0.179 29.532 29.700 0.018 0.000 0.742 132 E HN 0.589 nan 8.360 nan 0.000 0.466 133 E N -0.361 119.859 120.200 0.033 0.000 2.385 133 E HA -0.078 4.283 4.350 0.018 0.000 0.194 133 E C 1.988 178.622 176.600 0.056 0.000 1.013 133 E CA 0.292 56.717 56.400 0.043 0.000 0.866 133 E CB -0.209 29.514 29.700 0.039 0.000 0.832 133 E HN 0.306 nan 8.360 nan 0.000 0.500 134 L N 0.726 121.980 121.223 0.052 0.000 2.109 134 L HA -0.025 4.326 4.340 0.018 0.000 0.207 134 L C 2.811 179.723 176.870 0.071 0.000 1.086 134 L CA 0.972 55.851 54.840 0.064 0.000 0.760 134 L CB -0.295 41.795 42.059 0.052 0.000 0.910 134 L HN 0.048 nan 8.230 nan 0.000 0.437 135 R N 0.034 120.568 120.500 0.056 0.000 2.091 135 R HA -0.162 4.189 4.340 0.018 0.000 0.238 135 R C 2.393 178.732 176.300 0.065 0.000 1.136 135 R CA 1.417 57.550 56.100 0.055 0.000 0.959 135 R CB -0.506 29.817 30.300 0.039 0.000 0.856 135 R HN 0.358 nan 8.270 nan 0.000 0.437 136 A N 0.811 123.669 122.820 0.063 0.000 1.972 136 A HA -0.151 4.179 4.320 0.018 0.000 0.219 136 A C 2.105 179.757 177.584 0.113 0.000 1.169 136 A CA 1.250 53.326 52.037 0.065 0.000 0.635 136 A CB -0.372 18.659 19.000 0.052 0.000 0.810 136 A HN 0.214 nan 8.150 nan 0.000 0.446 137 M N -0.904 118.781 119.600 0.141 0.000 2.296 137 M HA -0.054 4.436 4.480 0.018 0.000 0.265 137 M C 1.807 178.266 176.300 0.265 0.000 1.064 137 M CA 1.272 56.701 55.300 0.215 0.000 1.109 137 M CB -0.318 32.379 32.600 0.162 0.000 1.396 137 M HN 0.437 nan 8.290 nan 0.000 0.430 138 I N -0.955 119.723 120.570 0.180 0.000 2.364 138 I HA -0.162 4.019 4.170 0.018 0.000 0.241 138 I C 2.377 178.579 176.117 0.143 0.000 1.082 138 I CA 0.729 62.131 61.300 0.170 0.000 1.401 138 I CB -0.417 37.653 38.000 0.117 0.000 1.126 138 I HN 0.159 nan 8.210 nan 0.000 0.429 139 E N 1.815 122.067 120.200 0.088 0.000 2.136 139 E HA -0.332 4.028 4.350 0.018 0.000 0.202 139 E C 1.862 178.456 176.600 -0.009 0.000 1.019 139 E CA 1.951 58.374 56.400 0.038 0.000 0.819 139 E CB -0.133 29.581 29.700 0.024 0.000 0.739 139 E HN 0.346 nan 8.360 nan 0.000 0.458 140 E N -1.906 118.279 120.200 -0.024 0.000 2.347 140 E HA -0.037 4.324 4.350 0.018 0.000 0.196 140 E C 0.376 176.621 176.600 -0.591 0.000 1.008 140 E CA 0.838 57.079 56.400 -0.266 0.000 0.852 140 E CB 0.019 29.562 29.700 -0.262 0.000 0.783 140 E HN 0.406 nan 8.360 nan 0.000 0.505 141 F N -0.873 119.090 119.950 0.020 0.000 2.772 141 F HA 0.198 4.742 4.527 0.029 0.000 0.316 141 F C -0.009 175.805 175.800 0.024 0.000 1.114 141 F CA -0.689 57.321 58.000 0.017 0.000 1.191 141 F CB 0.787 39.797 39.000 0.017 0.000 1.065 141 F HN -0.202 nan 8.300 nan 0.000 0.534 142 D N 1.643 122.119 120.400 0.127 0.000 2.402 142 D HA 0.173 4.824 4.640 0.018 0.000 0.235 142 D C 1.088 177.421 176.300 0.056 0.000 1.226 142 D CA 0.283 54.340 54.000 0.096 0.000 0.918 142 D CB 0.512 41.356 40.800 0.073 0.000 1.043 142 D HN 0.260 nan 8.370 nan 0.000 0.506 143 L N 2.247 123.508 121.223 0.063 0.000 2.217 143 L HA -0.009 4.342 4.340 0.018 0.000 0.211 143 L C 1.548 178.435 176.870 0.027 0.000 1.107 143 L CA 0.441 55.304 54.840 0.037 0.000 0.783 143 L CB -0.109 41.974 42.059 0.041 0.000 0.919 143 L HN 0.308 nan 8.230 nan 0.000 0.442 144 D N 0.702 121.122 120.400 0.033 0.000 2.144 144 D HA -0.081 4.570 4.640 0.018 0.000 0.200 144 D C 1.817 178.130 176.300 0.021 0.000 0.978 144 D CA 1.521 55.536 54.000 0.026 0.000 0.833 144 D CB -0.001 40.818 40.800 0.032 0.000 0.961 144 D HN 0.389 nan 8.370 nan 0.000 0.470 145 G N 1.632 110.446 108.800 0.024 0.000 2.148 145 G HA2 -0.276 3.695 3.960 0.018 0.000 0.254 145 G HA3 -0.276 3.695 3.960 0.018 0.000 0.254 145 G C 0.610 175.524 174.900 0.023 0.000 0.981 145 G CA 0.798 45.910 45.100 0.019 0.000 0.670 145 G HN 0.461 nan 8.290 nan 0.000 0.528 146 D N 0.101 120.518 120.400 0.030 0.000 2.340 146 D HA 0.306 4.956 4.640 0.018 0.000 0.220 146 D C 1.805 178.125 176.300 0.034 0.000 1.039 146 D CA 0.766 54.784 54.000 0.030 0.000 0.866 146 D CB -0.530 40.289 40.800 0.033 0.000 0.913 146 D HN 1.564 nan 8.370 nan 0.000 0.523 147 G N 0.164 108.987 108.800 0.038 0.000 2.176 147 G HA2 -0.260 3.711 3.960 0.018 0.000 0.253 147 G HA3 -0.260 3.711 3.960 0.018 0.000 0.253 147 G C 0.071 175.002 174.900 0.052 0.000 0.979 147 G CA 0.402 45.527 45.100 0.041 0.000 0.641 147 G HN 0.513 nan 8.290 nan 0.000 0.530 148 E N -1.000 119.237 120.200 0.060 0.000 2.445 148 E HA 0.707 5.068 4.350 0.018 0.000 0.273 148 E C -0.742 175.915 176.600 0.095 0.000 0.961 148 E CA -1.126 55.318 56.400 0.073 0.000 0.807 148 E CB 1.810 31.547 29.700 0.061 0.000 1.362 148 E HN 0.098 nan 8.360 nan 0.000 0.453 149 I N 3.058 123.699 120.570 0.119 0.000 2.411 149 I HA 0.188 4.368 4.170 0.018 0.000 0.284 149 I C -0.453 175.786 176.117 0.204 0.000 1.012 149 I CA -0.798 60.595 61.300 0.155 0.000 1.119 149 I CB 0.913 39.024 38.000 0.184 0.000 1.261 149 I HN 0.543 nan 8.210 nan 0.000 0.448 150 N N 4.729 123.511 118.700 0.137 0.000 2.405 150 N HA 0.079 4.830 4.740 0.018 0.000 0.269 150 N C 0.730 176.135 175.510 -0.176 0.000 1.249 150 N CA -0.452 52.645 53.050 0.079 0.000 0.974 150 N CB 0.704 39.207 38.487 0.027 0.000 1.204 150 N HN 0.544 nan 8.380 nan 0.000 0.565 151 E N -0.576 119.268 120.200 -0.593 0.000 2.085 151 E HA -0.260 4.101 4.350 0.018 0.000 0.194 151 E C 0.808 177.193 176.600 -0.359 0.000 0.994 151 E CA 1.403 57.195 56.400 -1.014 0.000 0.801 151 E CB -0.073 29.115 29.700 -0.854 0.000 0.743 151 E HN 0.551 nan 8.360 nan 0.000 0.453 152 N N 0.533 119.116 118.700 -0.195 0.000 2.106 152 N HA -0.134 4.617 4.740 0.018 0.000 0.188 152 N C 1.480 176.965 175.510 -0.042 0.000 1.029 152 N CA 1.257 54.251 53.050 -0.093 0.000 0.848 152 N CB -0.123 38.328 38.487 -0.061 0.000 1.007 152 N HN 0.246 nan 8.380 nan 0.000 0.423 153 E N -0.643 119.554 120.200 -0.004 0.000 2.085 153 E HA -0.178 4.182 4.350 0.018 0.000 0.194 153 E C 1.484 178.117 176.600 0.055 0.000 0.994 153 E CA 0.824 57.254 56.400 0.051 0.000 0.801 153 E CB -0.178 29.576 29.700 0.090 0.000 0.743 153 E HN 0.323 nan 8.360 nan 0.000 0.453 154 F N 0.914 120.796 119.950 -0.114 0.000 2.163 154 F HA -0.055 4.484 4.527 0.021 0.000 0.297 154 F C 1.915 177.623 175.800 -0.154 0.000 1.094 154 F CA 1.005 58.923 58.000 -0.137 0.000 1.290 154 F CB 0.023 38.971 39.000 -0.087 0.000 1.017 154 F HN -0.096 nan 8.300 nan 0.000 0.483 155 I N 0.120 120.633 120.570 -0.096 0.000 2.361 155 I HA -0.284 3.896 4.170 0.018 0.000 0.251 155 I C 2.605 178.614 176.117 -0.181 0.000 1.133 155 I CA 1.072 62.274 61.300 -0.163 0.000 1.413 155 I CB -0.815 37.133 38.000 -0.088 0.000 1.073 155 I HN 0.227 nan 8.210 nan 0.000 0.424 156 A N 1.100 123.845 122.820 -0.125 0.000 1.898 156 A HA -0.150 4.181 4.320 0.018 0.000 0.216 156 A C 2.280 179.782 177.584 -0.137 0.000 1.181 156 A CA 1.317 53.302 52.037 -0.086 0.000 0.620 156 A CB -0.694 18.297 19.000 -0.016 0.000 0.819 156 A HN 0.344 nan 8.150 nan 0.000 0.442 157 I N -0.427 119.995 120.570 -0.247 0.000 2.127 157 I HA -0.352 3.828 4.170 0.018 0.000 0.241 157 I C 2.316 178.201 176.117 -0.387 0.000 1.075 157 I CA 1.485 62.529 61.300 -0.426 0.000 1.334 157 I CB -0.472 37.130 38.000 -0.663 0.000 1.040 157 I HN 0.365 nan 8.210 nan 0.000 0.405 158 C N -0.227 118.798 119.300 -0.458 0.000 2.481 158 C HA -0.049 4.421 4.460 0.018 0.000 0.275 158 C C 2.768 177.625 174.990 -0.222 0.000 1.419 158 C CA 0.805 59.593 59.018 -0.382 0.000 1.773 158 C CB -1.141 26.302 27.740 -0.495 0.000 1.862 158 C HN 0.500 nan 8.230 nan 0.000 0.530 159 T N 0.109 114.554 114.554 -0.181 0.000 3.054 159 T HA -0.086 4.275 4.350 0.018 0.000 0.259 159 T C 1.364 176.016 174.700 -0.079 0.000 1.092 159 T CA 1.183 63.218 62.100 -0.109 0.000 1.121 159 T CB -0.274 68.541 68.868 -0.089 0.000 0.912 159 T HN 0.519 nan 8.240 nan 0.000 0.489 160 D N 1.456 121.806 120.400 -0.083 0.000 2.144 160 D HA 0.042 4.693 4.640 0.018 0.000 0.199 160 D C 1.099 177.374 176.300 -0.041 0.000 0.984 160 D CA 1.366 55.339 54.000 -0.045 0.000 0.834 160 D CB -0.230 40.554 40.800 -0.026 0.000 0.955 160 D HN 0.548 nan 8.370 nan 0.000 0.465 161 S N 0.000 115.663 115.700 -0.061 0.000 2.498 161 S HA 0.000 4.481 4.470 0.018 0.000 0.327 161 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 161 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 161 S HN 0.000 nan 8.310 nan 0.000 0.517